Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_coden_Cambridge 222 loop_ _publ_author_name 'Christopher Levy' 'John Desper' 'Jessica Hilborn' 'Dipesh Prema' 'Benjamin M. T. Scott' 'Alexander V. Wiznycia' _publ_contact_author_name 'Christopher Levy' _publ_contact_author_address ; Department of Chemistry Kansas State University KSU Department of Chemistry 111 Willard Hall Manhattan Kansas 66506 UNITED STATES OF AMERICA ; _publ_contact_author_email CLEVY@KSU.EDU _publ_requested_journal 'Dalton Transactions' _publ_section_title ; Dinuclear zinc(II) complexes of symmetric Schiff-base ligands with extended quinoline sidearms ; data_dp0503m _database_code_depnum_ccdc_archive 'CCDC 651654' _audit_creation_method SHELXL-97 _chemical_name_systematic ; 2-formylbenzoquinoline ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ; C14 H9 N O ; _chemical_formula_sum 'C14 H9 N O' _chemical_formula_weight 207.22 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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 7.4691(10) _cell_length_b 19.748(3) _cell_length_c 6.9392(11) _cell_angle_alpha 90.00 _cell_angle_beta 105.028(9) _cell_angle_gamma 90.00 _cell_volume 988.5(2) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 969 _cell_measurement_theta_min 2.30 _cell_measurement_theta_max 27.10 _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.392 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 432 _exptl_absorpt_coefficient_mu 0.089 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 P4' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 7160 _diffrn_reflns_av_R_equivalents 0.1563 _diffrn_reflns_av_sigmaI/netI 0.0998 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 2.06 _diffrn_reflns_theta_max 28.24 _reflns_number_total 2304 _reflns_number_gt 1378 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _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^)+(0.1000P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2304 _refine_ls_number_parameters 145 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1114 _refine_ls_R_factor_gt 0.0771 _refine_ls_wR_factor_ref 0.2041 _refine_ls_wR_factor_gt 0.1858 _refine_ls_goodness_of_fit_ref 1.084 _refine_ls_restrained_S_all 1.084 _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 C11 C -0.5862(3) 0.23630(10) -1.1527(3) 0.0265(5) Uani 1 1 d . . . N12 N -0.7218(3) 0.18932(9) -1.1873(2) 0.0292(5) Uani 1 1 d . . . C13 C -0.6709(3) 0.12458(11) -1.1723(3) 0.0321(5) Uani 1 1 d . . . C14 C -0.4880(3) 0.10245(11) -1.1233(3) 0.0354(6) Uani 1 1 d . . . H14 H -0.4595 0.0555 -1.1131 0.043 Uiso 1 1 calc R . . C15 C -0.3505(3) 0.14976(12) -1.0903(3) 0.0343(6) Uani 1 1 d . . . H15 H -0.2242 0.1361 -1.0577 0.041 Uiso 1 1 calc R . . C16 C -0.3966(3) 0.21858(10) -1.1049(3) 0.0286(5) Uani 1 1 d . . . C17 C -0.2602(3) 0.27054(12) -1.0703(3) 0.0333(6) Uani 1 1 d . . . H17 H -0.1325 0.2588 -1.0358 0.040 Uiso 1 1 calc R . . C18 C -0.3102(3) 0.33632(12) -1.0858(3) 0.0337(6) Uani 1 1 d . . . H18 H -0.2165 0.3701 -1.0634 0.040 Uiso 1 1 calc R . . C19 C -0.4998(3) 0.35659(10) -1.1350(3) 0.0285(5) Uani 1 1 d . . . C20 C -0.5503(3) 0.42508(11) -1.1518(3) 0.0347(6) Uani 1 1 d . . . H20 H -0.4569 0.4589 -1.1320 0.042 Uiso 1 1 calc R . . C21 C -0.7327(4) 0.44368(11) -1.1965(3) 0.0370(6) Uani 1 1 d . . . H21 H -0.7654 0.4903 -1.2066 0.044 Uiso 1 1 calc R . . C22 C -0.8704(3) 0.39456(11) -1.2271(3) 0.0355(6) Uani 1 1 d . . . H22 H -0.9969 0.4078 -1.2573 0.043 Uiso 1 1 calc R . . C23 C -0.8251(3) 0.32731(11) -1.2141(3) 0.0311(5) Uani 1 1 d . . . H23 H -0.9204 0.2942 -1.2366 0.037 Uiso 1 1 calc R . . C24 C -0.6397(3) 0.30695(10) -1.1682(3) 0.0262(5) Uani 1 1 d . . . C25 C -0.8269(4) 0.07624(12) -1.2122(3) 0.0413(6) Uani 1 1 d . . . H25 H -0.9492 0.0941 -1.2433 0.050 Uiso 1 1 calc R . . O25 O -0.8093(3) 0.01553(8) -1.2078(3) 0.0564(6) 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 C11 0.0278(13) 0.0288(12) 0.0238(9) -0.0001(7) 0.0079(8) -0.0012(9) N12 0.0344(11) 0.0238(10) 0.0299(9) -0.0007(7) 0.0090(8) -0.0021(8) C13 0.0417(14) 0.0282(12) 0.0276(10) -0.0015(8) 0.0111(9) -0.0030(10) C14 0.0468(16) 0.0279(12) 0.0324(11) 0.0019(8) 0.0116(10) 0.0083(10) C15 0.0324(13) 0.0377(13) 0.0328(11) 0.0013(9) 0.0086(9) 0.0097(11) C16 0.0300(12) 0.0334(12) 0.0229(10) 0.0006(8) 0.0078(8) 0.0014(9) C17 0.0231(12) 0.0447(14) 0.0322(11) 0.0020(9) 0.0072(9) -0.0018(10) C18 0.0296(12) 0.0385(13) 0.0324(11) -0.0007(9) 0.0069(9) -0.0120(10) C19 0.0306(13) 0.0305(11) 0.0242(10) -0.0004(8) 0.0069(8) -0.0054(9) C20 0.0430(15) 0.0280(12) 0.0336(11) -0.0030(8) 0.0110(10) -0.0091(11) C21 0.0489(16) 0.0247(11) 0.0386(12) 0.0004(9) 0.0137(10) -0.0001(11) C22 0.0330(13) 0.0348(13) 0.0387(12) 0.0014(9) 0.0096(10) 0.0053(10) C23 0.0296(12) 0.0291(12) 0.0349(11) -0.0017(8) 0.0090(9) -0.0028(9) C24 0.0288(12) 0.0268(11) 0.0238(9) -0.0009(7) 0.0080(8) -0.0033(9) C25 0.0467(16) 0.0317(13) 0.0454(13) -0.0014(10) 0.0120(11) -0.0086(11) O25 0.0714(15) 0.0284(10) 0.0706(12) -0.0037(8) 0.0206(10) -0.0123(9) _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 C11 N12 1.348(3) . ? C11 C16 1.412(3) . ? C11 C24 1.448(3) . ? N12 C13 1.330(3) . ? C13 C14 1.390(3) . ? C13 C25 1.476(3) . ? C14 C15 1.363(3) . ? C14 H14 0.9500 . ? C15 C16 1.399(3) . ? C15 H15 0.9500 . ? C16 C17 1.422(3) . ? C17 C18 1.348(3) . ? C17 H17 0.9500 . ? C18 C19 1.425(3) . ? C18 H18 0.9500 . ? C19 C20 1.401(3) . ? C19 C24 1.407(3) . ? C20 C21 1.367(3) . ? C20 H20 0.9500 . ? C21 C22 1.390(3) . ? C21 H21 0.9500 . ? C22 C23 1.368(3) . ? C22 H22 0.9500 . ? C23 C24 1.397(3) . ? C23 H23 0.9500 . ? C25 O25 1.206(3) . ? C25 H25 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 N12 C11 C16 122.16(19) . . ? N12 C11 C24 118.03(19) . . ? C16 C11 C24 119.81(19) . . ? C13 N12 C11 117.5(2) . . ? N12 C13 C14 124.4(2) . . ? N12 C13 C25 114.3(2) . . ? C14 C13 C25 121.4(2) . . ? C15 C14 C13 118.4(2) . . ? C15 C14 H14 120.8 . . ? C13 C14 H14 120.8 . . ? C14 C15 C16 119.5(2) . . ? C14 C15 H15 120.2 . . ? C16 C15 H15 120.2 . . ? C15 C16 C11 118.1(2) . . ? C15 C16 C17 122.5(2) . . ? C11 C16 C17 119.44(19) . . ? C18 C17 C16 120.7(2) . . ? C18 C17 H17 119.6 . . ? C16 C17 H17 119.6 . . ? C17 C18 C19 121.8(2) . . ? C17 C18 H18 119.1 . . ? C19 C18 H18 119.1 . . ? C20 C19 C24 119.1(2) . . ? C20 C19 C18 121.4(2) . . ? C24 C19 C18 119.5(2) . . ? C21 C20 C19 120.6(2) . . ? C21 C20 H20 119.7 . . ? C19 C20 H20 119.7 . . ? C20 C21 C22 120.1(2) . . ? C20 C21 H21 119.9 . . ? C22 C21 H21 119.9 . . ? C23 C22 C21 120.5(2) . . ? C23 C22 H22 119.8 . . ? C21 C22 H22 119.8 . . ? C22 C23 C24 120.6(2) . . ? C22 C23 H23 119.7 . . ? C24 C23 H23 119.7 . . ? C23 C24 C19 119.1(2) . . ? C23 C24 C11 122.18(19) . . ? C19 C24 C11 118.7(2) . . ? O25 C25 C13 124.2(3) . . ? O25 C25 H25 117.9 . . ? C13 C25 H25 117.9 . . ? 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 C16 C11 N12 C13 0.9(3) . . . . ? C24 C11 N12 C13 -179.90(16) . . . . ? C11 N12 C13 C14 0.1(3) . . . . ? C11 N12 C13 C25 179.97(16) . . . . ? N12 C13 C14 C15 -0.8(3) . . . . ? C25 C13 C14 C15 179.34(18) . . . . ? C13 C14 C15 C16 0.5(3) . . . . ? C14 C15 C16 C11 0.4(3) . . . . ? C14 C15 C16 C17 179.30(18) . . . . ? N12 C11 C16 C15 -1.1(3) . . . . ? C24 C11 C16 C15 179.70(17) . . . . ? N12 C11 C16 C17 179.93(17) . . . . ? C24 C11 C16 C17 0.7(3) . . . . ? C15 C16 C17 C18 179.96(18) . . . . ? C11 C16 C17 C18 -1.1(3) . . . . ? C16 C17 C18 C19 0.7(3) . . . . ? C17 C18 C19 C20 -179.68(18) . . . . ? C17 C18 C19 C24 0.1(3) . . . . ? C24 C19 C20 C21 1.1(3) . . . . ? C18 C19 C20 C21 -179.13(18) . . . . ? C19 C20 C21 C22 -0.4(3) . . . . ? C20 C21 C22 C23 -0.4(3) . . . . ? C21 C22 C23 C24 0.6(3) . . . . ? C22 C23 C24 C19 0.1(3) . . . . ? C22 C23 C24 C11 179.86(18) . . . . ? C20 C19 C24 C23 -0.9(3) . . . . ? C18 C19 C24 C23 179.31(17) . . . . ? C20 C19 C24 C11 179.31(16) . . . . ? C18 C19 C24 C11 -0.5(3) . . . . ? N12 C11 C24 C23 1.0(3) . . . . ? C16 C11 C24 C23 -179.72(17) . . . . ? N12 C11 C24 C19 -179.19(16) . . . . ? C16 C11 C24 C19 0.1(3) . . . . ? N12 C13 C25 O25 179.3(2) . . . . ? C14 C13 C25 O25 -0.8(3) . . . . ? _diffrn_measured_fraction_theta_max 0.944 _diffrn_reflns_theta_full 28.24 _diffrn_measured_fraction_theta_full 0.944 _refine_diff_density_max 0.461 _refine_diff_density_min -0.365 _refine_diff_density_rms 0.110 #===END data_dp0502m _database_code_depnum_ccdc_archive 'CCDC 651655' _audit_creation_method SHELXL-97 _chemical_name_systematic ; 1,2-bis(benzoquinoline imine) cyclohexane ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C34 H28 N4' _chemical_formula_sum 'C34 H28 N4' _chemical_formula_weight 492.60 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' _symmetry_cell_setting Tetragonal _symmetry_space_group_name_H-M P4(1)2(1)2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y+1/2, x+1/2, z+1/4' 'y+1/2, -x+1/2, z+3/4' '-x+1/2, y+1/2, -z+1/4' 'x+1/2, -y+1/2, -z+3/4' 'y, x, -z' '-y, -x, -z+1/2' _cell_length_a 6.6519(2) _cell_length_b 6.6519(2) _cell_length_c 56.855(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2515.71(18) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 3897 _cell_measurement_theta_min 3.05 _cell_measurement_theta_max 26.65 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.301 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1040 _exptl_absorpt_coefficient_mu 0.077 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 P4' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 14701 _diffrn_reflns_av_R_equivalents 0.1366 _diffrn_reflns_av_sigmaI/netI 0.0567 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -68 _diffrn_reflns_limit_l_max 65 _diffrn_reflns_theta_min 2.87 _diffrn_reflns_theta_max 26.84 _reflns_number_total 1685 _reflns_number_gt 1495 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _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^)+(0.0550P)^2^+0.7000P] 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 mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.025(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 1685 _refine_ls_number_parameters 173 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0557 _refine_ls_R_factor_gt 0.0487 _refine_ls_wR_factor_ref 0.1178 _refine_ls_wR_factor_gt 0.1130 _refine_ls_goodness_of_fit_ref 1.127 _refine_ls_restrained_S_all 1.127 _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 C11 C 0.3618(3) 0.5211(3) 0.06911(4) 0.0221(5) Uani 1 1 d . . . N12 N 0.2088(3) 0.4477(3) 0.05601(3) 0.0232(4) Uani 1 1 d . . . C13 C 0.2356(3) 0.2739(3) 0.04525(4) 0.0233(5) Uani 1 1 d . . . C14 C 0.4148(4) 0.1631(3) 0.04623(4) 0.0270(5) Uani 1 1 d . . . H14 H 0.4276 0.0394 0.0380 0.032 Uiso 1 1 calc R . . C15 C 0.5698(3) 0.2367(3) 0.05925(4) 0.0272(5) Uani 1 1 d . . . H15 H 0.6926 0.1644 0.0603 0.033 Uiso 1 1 calc R . . C16 C 0.5472(3) 0.4201(3) 0.07117(4) 0.0242(5) Uani 1 1 d . . . C17 C 0.7038(4) 0.5045(4) 0.08513(4) 0.0294(5) Uani 1 1 d . . . H17 H 0.8294 0.4372 0.0863 0.035 Uiso 1 1 calc R . . C18 C 0.6753(4) 0.6783(4) 0.09666(4) 0.0297(6) Uani 1 1 d . . . H18 H 0.7817 0.7316 0.1059 0.036 Uiso 1 1 calc R . . C19 C 0.4898(3) 0.7853(4) 0.09542(4) 0.0257(5) Uani 1 1 d . . . C20 C 0.4614(4) 0.9655(4) 0.10769(4) 0.0316(6) Uani 1 1 d . . . H20 H 0.5677 1.0184 0.1170 0.038 Uiso 1 1 calc R . . C21 C 0.2829(4) 1.0660(4) 0.10646(4) 0.0323(6) Uani 1 1 d . . . H21 H 0.2648 1.1873 0.1150 0.039 Uiso 1 1 calc R . . C22 C 0.1272(4) 0.9903(4) 0.09265(4) 0.0314(6) Uani 1 1 d . . . H22 H 0.0030 1.0605 0.0919 0.038 Uiso 1 1 calc R . . C23 C 0.1517(4) 0.8157(4) 0.08021(4) 0.0272(5) Uani 1 1 d . . . H23 H 0.0450 0.7669 0.0707 0.033 Uiso 1 1 calc R . . C24 C 0.3329(3) 0.7082(3) 0.08142(4) 0.0234(5) Uani 1 1 d . . . C25 C 0.0616(4) 0.1958(3) 0.03199(4) 0.0246(5) Uani 1 1 d . . . H25 H -0.0490 0.2820 0.0288 0.029 Uiso 1 1 calc R . . C31 C -0.1198(3) -0.0523(3) 0.01224(3) 0.0235(5) Uani 1 1 d . . . H31 H -0.2195 0.0595 0.0108 0.028 Uiso 1 1 calc R . . N31 N 0.0572(3) 0.0176(3) 0.02484(3) 0.0254(4) Uani 1 1 d . . . C32 C -0.2130(4) -0.2272(3) 0.02563(4) 0.0259(5) Uani 1 1 d . . . H32A H -0.2616 -0.1791 0.0411 0.031 Uiso 1 1 calc R . . H32B H -0.1093 -0.3311 0.0285 0.031 Uiso 1 1 calc R . . C33 C -0.3876(4) -0.3201(4) 0.01211(4) 0.0284(5) Uani 1 1 d . . . H33A H -0.4408 -0.4368 0.0209 0.034 Uiso 1 1 calc R . . H33B H -0.4971 -0.2201 0.0105 0.034 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 C11 0.0227(11) 0.0245(11) 0.0193(10) 0.0028(9) 0.0003(8) -0.0029(9) N12 0.0256(10) 0.0229(9) 0.0209(9) 0.0005(7) 0.0002(7) -0.0020(8) C13 0.0244(11) 0.0231(11) 0.0223(10) 0.0005(9) 0.0024(9) -0.0016(9) C14 0.0299(12) 0.0267(12) 0.0243(11) -0.0019(9) 0.0032(9) 0.0004(10) C15 0.0231(12) 0.0267(12) 0.0318(12) 0.0036(10) 0.0040(9) 0.0039(10) C16 0.0245(11) 0.0258(11) 0.0225(10) 0.0038(9) 0.0021(9) -0.0030(9) C17 0.0242(11) 0.0329(13) 0.0310(12) 0.0045(10) -0.0038(10) -0.0007(10) C18 0.0274(13) 0.0364(14) 0.0252(11) 0.0004(10) -0.0055(9) -0.0044(10) C19 0.0293(12) 0.0300(12) 0.0178(10) 0.0030(9) -0.0013(9) -0.0060(11) C20 0.0397(14) 0.0316(12) 0.0233(10) -0.0023(10) -0.0021(10) -0.0083(11) C21 0.0436(15) 0.0292(13) 0.0240(11) -0.0054(9) 0.0070(10) -0.0034(11) C22 0.0326(13) 0.0271(12) 0.0346(12) 0.0000(10) 0.0044(10) 0.0027(11) C23 0.0272(12) 0.0274(12) 0.0269(11) -0.0012(9) -0.0009(9) -0.0015(9) C24 0.0270(12) 0.0250(11) 0.0183(9) 0.0013(9) 0.0012(9) -0.0040(9) C25 0.0261(12) 0.0249(11) 0.0227(10) 0.0020(9) 0.0009(9) -0.0001(9) C31 0.0240(11) 0.0243(11) 0.0221(11) -0.0025(9) -0.0002(9) -0.0006(9) N31 0.0269(10) 0.0254(10) 0.0238(9) -0.0012(8) -0.0027(8) -0.0020(8) C32 0.0323(12) 0.0256(11) 0.0199(9) -0.0005(9) 0.0024(9) -0.0033(10) C33 0.0302(12) 0.0299(12) 0.0252(11) -0.0013(10) 0.0037(10) -0.0081(10) _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 C11 N12 1.352(3) . ? C11 C16 1.409(3) . ? C11 C24 1.441(3) . ? N12 C13 1.320(3) . ? C13 C14 1.403(3) . ? C13 C25 1.476(3) . ? C14 C15 1.360(3) . ? C15 C16 1.403(3) . ? C16 C17 1.425(3) . ? C17 C18 1.343(3) . ? C18 C19 1.426(3) . ? C19 C20 1.399(3) . ? C19 C24 1.409(3) . ? C20 C21 1.364(4) . ? C21 C22 1.394(3) . ? C22 C23 1.370(3) . ? C23 C24 1.403(3) . ? C25 N31 1.253(3) . ? C31 N31 1.455(3) . ? C31 C32 1.522(3) . ? C31 C31 1.529(4) 7 ? C32 C33 1.524(3) . ? C33 C33 1.516(4) 7 ? 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 N12 C11 C16 122.2(2) . . ? N12 C11 C24 118.6(2) . . ? C16 C11 C24 119.2(2) . . ? C13 N12 C11 118.0(2) . . ? N12 C13 C14 123.8(2) . . ? N12 C13 C25 116.1(2) . . ? C14 C13 C25 120.1(2) . . ? C15 C14 C13 118.4(2) . . ? C14 C15 C16 119.7(2) . . ? C15 C16 C11 117.9(2) . . ? C15 C16 C17 122.2(2) . . ? C11 C16 C17 119.9(2) . . ? C18 C17 C16 120.5(2) . . ? C17 C18 C19 121.9(2) . . ? C20 C19 C24 119.5(2) . . ? C20 C19 C18 121.3(2) . . ? C24 C19 C18 119.2(2) . . ? C21 C20 C19 120.8(2) . . ? C20 C21 C22 119.9(2) . . ? C23 C22 C21 120.6(2) . . ? C22 C23 C24 120.6(2) . . ? C23 C24 C19 118.6(2) . . ? C23 C24 C11 122.1(2) . . ? C19 C24 C11 119.3(2) . . ? N31 C25 C13 121.1(2) . . ? N31 C31 C32 109.15(17) . . ? N31 C31 C31 107.73(15) . 7 ? C32 C31 C31 110.53(15) . 7 ? C25 N31 C31 118.7(2) . . ? C31 C32 C33 111.58(18) . . ? C33 C33 C32 110.65(16) 7 . ? 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 C16 C11 N12 C13 1.2(3) . . . . ? C24 C11 N12 C13 -178.46(18) . . . . ? C11 N12 C13 C14 -1.4(3) . . . . ? C11 N12 C13 C25 177.52(19) . . . . ? N12 C13 C14 C15 0.9(3) . . . . ? C25 C13 C14 C15 -177.93(19) . . . . ? C13 C14 C15 C16 -0.2(3) . . . . ? C14 C15 C16 C11 0.1(3) . . . . ? C14 C15 C16 C17 179.8(2) . . . . ? N12 C11 C16 C15 -0.6(3) . . . . ? C24 C11 C16 C15 179.08(19) . . . . ? N12 C11 C16 C17 179.74(19) . . . . ? C24 C11 C16 C17 -0.6(3) . . . . ? C15 C16 C17 C18 -178.7(2) . . . . ? C11 C16 C17 C18 1.0(3) . . . . ? C16 C17 C18 C19 -0.2(3) . . . . ? C17 C18 C19 C20 179.5(2) . . . . ? C17 C18 C19 C24 -1.0(3) . . . . ? C24 C19 C20 C21 0.8(3) . . . . ? C18 C19 C20 C21 -179.7(2) . . . . ? C19 C20 C21 C22 -0.8(4) . . . . ? C20 C21 C22 C23 -0.1(4) . . . . ? C21 C22 C23 C24 1.0(3) . . . . ? C22 C23 C24 C19 -0.9(3) . . . . ? C22 C23 C24 C11 178.2(2) . . . . ? C20 C19 C24 C23 0.1(3) . . . . ? C18 C19 C24 C23 -179.51(19) . . . . ? C20 C19 C24 C11 -179.10(19) . . . . ? C18 C19 C24 C11 1.3(3) . . . . ? N12 C11 C24 C23 0.0(3) . . . . ? C16 C11 C24 C23 -179.7(2) . . . . ? N12 C11 C24 C19 179.10(19) . . . . ? C16 C11 C24 C19 -0.5(3) . . . . ? N12 C13 C25 N31 -166.7(2) . . . . ? C14 C13 C25 N31 12.2(3) . . . . ? C13 C25 N31 C31 178.84(18) . . . . ? C32 C31 N31 C25 -119.8(2) . . . . ? C31 C31 N31 C25 120.2(2) 7 . . . ? N31 C31 C32 C33 -174.57(19) . . . . ? C31 C31 C32 C33 -56.3(3) 7 . . . ? C31 C32 C33 C33 56.6(3) . . . 7 ? _diffrn_measured_fraction_theta_max 0.966 _diffrn_reflns_theta_full 26.84 _diffrn_measured_fraction_theta_full 0.966 _refine_diff_density_max 0.198 _refine_diff_density_min -0.264 _refine_diff_density_rms 0.061 #===END data_dp0504m _database_code_depnum_ccdc_archive 'CCDC 651656' _audit_creation_method SHELXL-97 _chemical_name_systematic ; bis(benzoquinoline imine)cyclohexane ZnCl2 (dichloromethane)2 ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ; (C34 H28 N4 Cl4 Zn2) (C H2 Cl2)2 ; _chemical_formula_sum 'C36 H32 Cl8 N4 Zn2' _chemical_formula_weight 935.00 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' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 15.0432(14) _cell_length_b 17.1668(17) _cell_length_c 15.9752(14) _cell_angle_alpha 90.00 _cell_angle_beta 111.564(4) _cell_angle_gamma 90.00 _cell_volume 3836.7(6) _cell_formula_units_Z 4 _cell_measurement_temperature 203(2) _cell_measurement_reflns_used 4007 _cell_measurement_theta_min 2.35 _cell_measurement_theta_max 27.70 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.619 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1888 _exptl_absorpt_coefficient_mu 1.841 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.592 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 203(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 P4' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 25498 _diffrn_reflns_av_R_equivalents 0.0868 _diffrn_reflns_av_sigmaI/netI 0.1425 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.37 _diffrn_reflns_theta_max 28.35 _reflns_number_total 12493 _reflns_number_gt 8794 _reflns_threshold_expression >2sigma(I) _reflns_Friedel_coverage 0.410 _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _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^)+(0.1000P)^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 mixed _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 0.10(2) _refine_ls_number_reflns 12493 _refine_ls_number_parameters 896 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.1456 _refine_ls_R_factor_gt 0.1044 _refine_ls_wR_factor_ref 0.2640 _refine_ls_wR_factor_gt 0.2516 _refine_ls_goodness_of_fit_ref 1.467 _refine_ls_restrained_S_all 1.467 _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 C1S C 0.298(3) 0.5205(13) 0.325(2) 0.17(2) Uani 1 1 d . . . H1A H 0.2923 0.4654 0.3386 0.200 Uiso 1 1 calc R . . H1B H 0.3642 0.5324 0.3343 0.200 Uiso 1 1 calc R . . Cl1 Cl 0.2550(5) 0.5816(4) 0.3919(4) 0.0860(19) Uani 1 1 d . . . Cl2 Cl 0.2170(5) 0.5448(3) 0.2095(4) 0.084(2) Uani 1 1 d . . . C2S C 0.3585(17) 0.2199(16) 0.450(2) 0.097(10) Uani 1 1 d . . . H2A H 0.3276 0.2468 0.4865 0.116 Uiso 1 1 calc R . . H2B H 0.3105 0.2130 0.3898 0.116 Uiso 1 1 calc R . . Cl3 Cl 0.4503(5) 0.2790(4) 0.4435(5) 0.093(2) Uani 1 1 d . . . Cl4 Cl 0.3954(4) 0.1298(3) 0.4966(4) 0.0656(14) Uani 1 1 d . . . C3S C 0.4651(16) 0.2018(14) 0.8191(16) 0.075(7) Uani 1 1 d . . . H3A H 0.4326 0.1675 0.8476 0.090 Uiso 1 1 calc R . . H3B H 0.4263 0.2490 0.7995 0.090 Uiso 1 1 calc R . . Cl5 Cl 0.5809(5) 0.2286(5) 0.9019(5) 0.100(2) Uani 1 1 d . . . Cl6 Cl 0.4716(7) 0.1578(8) 0.7304(6) 0.139(4) Uani 1 1 d . . . C4S C 0.313(3) 0.420(2) 0.725(4) 0.19(2) Uani 1 1 d . . . H4A H 0.2770 0.3810 0.7449 0.223 Uiso 1 1 calc R . . H4B H 0.2839 0.4710 0.7246 0.223 Uiso 1 1 calc R . . Cl7 Cl 0.4340(9) 0.4205(5) 0.7988(9) 0.147(4) Uani 1 1 d . . . Cl8 Cl 0.3090(9) 0.3969(5) 0.6180(10) 0.162(5) Uani 1 1 d . . . Zn1_1 Zn 0.26737(13) -0.07684(8) 0.51439(11) 0.0309(4) Uani 1 1 d . . . Zn2_1 Zn 0.30071(13) 0.04078(9) 0.19464(11) 0.0307(4) Uani 1 1 d . . . Cl11_1 Cl 0.2116(3) -0.19203(17) 0.5348(3) 0.0410(10) Uani 1 1 d . . . Cl12_1 Cl 0.4214(3) -0.0554(3) 0.5794(3) 0.0487(11) Uani 1 1 d . . . Cl13_1 Cl 0.2731(3) -0.0221(2) 0.0682(3) 0.0470(10) Uani 1 1 d . . . Cl14_1 Cl 0.2006(3) 0.1273(2) 0.2138(3) 0.0436(10) Uani 1 1 d . . . C11_1 C 0.2193(11) -0.0988(8) 0.3080(9) 0.029(3) Uani 1 1 d . . . H11_1 H 0.1861 -0.0712 0.2505 0.035 Uiso 1 1 calc R . . C12_1 C 0.3203(11) -0.1076(7) 0.3169(9) 0.030(3) Uani 1 1 d . . . H12_1 H 0.3580 -0.1238 0.3794 0.036 Uiso 1 1 calc R . . C13_1 C 0.3367(12) -0.1643(9) 0.2555(10) 0.035(3) Uani 1 1 d . . . H13A_1 H 0.4055 -0.1708 0.2701 0.042 Uiso 1 1 calc R . . H13B_1 H 0.3079 -0.1456 0.1934 0.042 Uiso 1 1 calc R . . C14_1 C 0.2918(13) -0.2429(8) 0.2650(12) 0.038(4) Uani 1 1 d . . . H14A_1 H 0.3048 -0.2821 0.2264 0.046 Uiso 1 1 calc R . . H14B_1 H 0.3193 -0.2611 0.3275 0.046 Uiso 1 1 calc R . . C15_1 C 0.1880(15) -0.2318(8) 0.2383(11) 0.049(5) Uani 1 1 d . . . H15A_1 H 0.1574 -0.2821 0.2392 0.058 Uiso 1 1 calc R . . H15B_1 H 0.1614 -0.2111 0.1769 0.058 Uiso 1 1 calc R . . C16_1 C 0.1677(11) -0.1763(8) 0.3018(10) 0.033(3) Uani 1 1 d . . . H16A_1 H 0.1881 -0.1999 0.3618 0.040 Uiso 1 1 calc R . . H16B_1 H 0.0987 -0.1669 0.2812 0.040 Uiso 1 1 calc R . . C21_1 C 0.2028(11) 0.0711(6) 0.5974(9) 0.025(3) Uani 1 1 d . . . N22_1 N 0.1889(10) 0.0290(6) 0.5156(9) 0.033(3) Uani 1 1 d . . . C23_1 C 0.1606(12) 0.0585(7) 0.4413(11) 0.033(4) Uani 1 1 d . . . C24_1 C 0.1306(12) 0.1350(7) 0.4215(11) 0.037(4) Uani 1 1 d . . . H24_1 H 0.1028 0.1547 0.3627 0.044 Uiso 1 1 calc R . . C25_1 C 0.1473(15) 0.1814(8) 0.5028(13) 0.052(5) Uani 1 1 d . . . H25_1 H 0.1331 0.2349 0.4956 0.062 Uiso 1 1 calc R . . C26_1 C 0.1796(11) 0.1546(8) 0.5821(10) 0.030(3) Uani 1 1 d . . . C27_1 C 0.1945(12) 0.1968(8) 0.6625(11) 0.035(4) Uani 1 1 d . . . H27_1 H 0.1801 0.2503 0.6574 0.042 Uiso 1 1 calc R . . C28_1 C 0.2271(13) 0.1665(9) 0.7435(11) 0.041(4) Uani 1 1 d . . . H28_1 H 0.2395 0.1996 0.7934 0.049 Uiso 1 1 calc R . . C29_1 C 0.2448(12) 0.0834(10) 0.7590(10) 0.040(4) Uani 1 1 d . . . C30_1 C 0.2698(12) 0.0510(9) 0.8418(10) 0.037(4) Uani 1 1 d . . . H30_1 H 0.2819 0.0833 0.8923 0.044 Uiso 1 1 calc R . . C31_1 C 0.2782(13) -0.0325(9) 0.8536(11) 0.041(4) Uani 1 1 d . . . H31_1 H 0.3009 -0.0551 0.9112 0.049 Uiso 1 1 calc R . . C32_1 C 0.2513(11) -0.0778(9) 0.7764(10) 0.034(3) Uani 1 1 d . . . H32_1 H 0.2494 -0.1322 0.7818 0.041 Uiso 1 1 calc R . . C33_1 C 0.2268(11) -0.0447(8) 0.6904(9) 0.030(3) Uani 1 1 d . . . H33_1 H 0.2111 -0.0774 0.6398 0.036 Uiso 1 1 calc R . . C34_1 C 0.2255(10) 0.0305(9) 0.6796(9) 0.030(3) Uani 1 1 d . . . C35_1 C 0.1612(11) 0.0106(7) 0.3634(10) 0.031(3) Uani 1 1 d . . . H35_1 H 0.1246 0.0251 0.3038 0.037 Uiso 1 1 calc R . . N35_1 N 0.2116(9) -0.0490(6) 0.3800(8) 0.026(3) Uani 1 1 d . . . C41_1 C 0.4793(12) 0.1594(7) 0.2291(11) 0.036(4) Uani 1 1 d . . . N42_1 N 0.4338(9) 0.0954(6) 0.2494(8) 0.029(3) Uani 1 1 d . . . C43_1 C 0.4797(12) 0.0636(7) 0.3265(10) 0.034(4) Uani 1 1 d . . . C44_1 C 0.5706(17) 0.0890(11) 0.3894(12) 0.064(6) Uani 1 1 d . . . H44_1 H 0.6024 0.0636 0.4444 0.077 Uiso 1 1 calc R . . C45_1 C 0.6084(16) 0.1557(11) 0.3617(12) 0.054(5) Uani 1 1 d . . . H45_1 H 0.6650 0.1782 0.4018 0.064 Uiso 1 1 calc R . . C46_1 C 0.5668(12) 0.1869(8) 0.2819(11) 0.038(4) Uani 1 1 d . . . C47_1 C 0.6099(13) 0.2500(7) 0.2546(11) 0.039(4) Uani 1 1 d . . . H47_1 H 0.6667 0.2715 0.2955 0.047 Uiso 1 1 calc R . . C48_1 C 0.5722(13) 0.2790(9) 0.1733(11) 0.044(4) Uani 1 1 d . . . H48_1 H 0.6076 0.3166 0.1560 0.053 Uiso 1 1 calc R . . C49_1 C 0.4746(14) 0.2561(9) 0.1049(14) 0.049(5) Uani 1 1 d . . . C50_1 C 0.4379(14) 0.2889(8) 0.0286(12) 0.037(4) Uani 1 1 d . . . H50_1 H 0.4740 0.3252 0.0105 0.045 Uiso 1 1 calc R . . C51_1 C 0.3497(17) 0.2727(8) -0.0257(16) 0.059(6) Uani 1 1 d . . . H51_1 H 0.3226 0.2990 -0.0809 0.070 Uiso 1 1 calc R . . C52_1 C 0.2949(13) 0.2148(7) -0.0006(11) 0.037(4) Uani 1 1 d . . . H52_1 H 0.2322 0.2025 -0.0387 0.044 Uiso 1 1 calc R . . C53_1 C 0.3361(11) 0.1794(9) 0.0785(10) 0.032(3) Uani 1 1 d . . . H53_1 H 0.3013 0.1407 0.0947 0.039 Uiso 1 1 calc R . . C54_1 C 0.4271(12) 0.1964(8) 0.1380(9) 0.031(3) Uani 1 1 d . . . C55_1 C 0.4426(13) -0.0073(8) 0.3561(10) 0.038(4) Uani 1 1 d . . . H55_1 H 0.4771 -0.0326 0.4106 0.046 Uiso 1 1 calc R . . N55_1 N 0.3569(10) -0.0329(6) 0.3004(8) 0.034(3) Uani 1 1 d . . . Zn3_2 Zn 0.09681(12) 0.37990(8) -0.04339(11) 0.0272(4) Uani 1 1 d . . . Zn4_2 Zn 0.01080(14) 0.35010(8) 0.27534(11) 0.0299(4) Uani 1 1 d . . . Cl21_2 Cl 0.1105(3) 0.32111(19) -0.1612(3) 0.0382(9) Uani 1 1 d . . . Cl22_2 Cl -0.0248(3) 0.46234(19) -0.0845(3) 0.0360(8) Uani 1 1 d . . . Cl23_2 Cl -0.0719(3) 0.25715(18) 0.3087(3) 0.0399(10) Uani 1 1 d . . . Cl24_2 Cl 0.1693(3) 0.3417(2) 0.3427(3) 0.0439(10) Uani 1 1 d . . . C11_2 C 0.0203(10) 0.2640(6) 0.0688(8) 0.022(3) Uani 1 1 d . . . H11_2 H 0.0443 0.2389 0.1287 0.026 Uiso 1 1 calc R . . C12_2 C -0.0631(11) 0.3135(7) 0.0646(10) 0.029(3) Uani 1 1 d . . . H12_2 H -0.0844 0.3430 0.0074 0.035 Uiso 1 1 calc R . . C13_2 C -0.1452(11) 0.2623(7) 0.0649(10) 0.030(3) Uani 1 1 d . . . H13A_2 H -0.2017 0.2949 0.0548 0.036 Uiso 1 1 calc R . . H13B_2 H -0.1282 0.2380 0.1242 0.036 Uiso 1 1 calc R . . C14_2 C -0.1703(12) 0.1984(7) -0.0071(9) 0.031(3) Uani 1 1 d . . . H14A_2 H -0.2196 0.1642 -0.0007 0.038 Uiso 1 1 calc R . . H14B_2 H -0.1957 0.2220 -0.0671 0.038 Uiso 1 1 calc R . . C15_2 C -0.0843(14) 0.1525(10) 0.0028(11) 0.046(5) Uani 1 1 d . . . H15A_2 H -0.1001 0.1145 -0.0463 0.055 Uiso 1 1 calc R . . H15B_2 H -0.0646 0.1236 0.0596 0.055 Uiso 1 1 calc R . . C16_2 C -0.0021(12) 0.2016(8) 0.0018(10) 0.032(3) Uani 1 1 d . . . H16A_2 H 0.0543 0.1685 0.0140 0.039 Uiso 1 1 calc R . . H16B_2 H -0.0180 0.2245 -0.0581 0.039 Uiso 1 1 calc R . . C21_2 C 0.3051(10) 0.4586(6) 0.0444(9) 0.025(3) Uani 1 1 d . . . N22_2 N 0.2323(9) 0.4136(5) 0.0491(8) 0.030(3) Uani 1 1 d . . . C23_2 C 0.2515(13) 0.3699(7) 0.1256(11) 0.038(4) Uani 1 1 d . . . C24_2 C 0.3421(12) 0.3710(8) 0.1989(10) 0.034(3) Uani 1 1 d . . . H24C_2 H 0.3512 0.3426 0.2517 0.040 Uiso 1 1 calc R . . C25_2 C 0.4125(12) 0.4122(9) 0.1912(11) 0.040(4) Uani 1 1 d . . . H25_2 H 0.4734 0.4101 0.2371 0.047 Uiso 1 1 calc R . . C26_2 C 0.3978(11) 0.4595(9) 0.1149(11) 0.039(4) Uani 1 1 d . . . C27_2 C 0.4716(14) 0.4971(8) 0.1017(13) 0.046(5) Uani 1 1 d . . . H27_2 H 0.5325 0.4948 0.1475 0.055 Uiso 1 1 calc R . . C28_2 C 0.4613(14) 0.5393(13) 0.0229(13) 0.058(5) Uani 1 1 d . . . H28_2 H 0.5139 0.5616 0.0135 0.070 Uiso 1 1 calc R . . C29_2 C 0.3665(12) 0.5462(10) -0.0418(12) 0.044(4) Uani 1 1 d . . . C30_2 C 0.3500(13) 0.5987(10) -0.1159(13) 0.047(4) Uani 1 1 d . . . H30_2 H 0.4020 0.6251 -0.1221 0.057 Uiso 1 1 calc R . . C31_2 C 0.2623(16) 0.6106(10) -0.1763(14) 0.055(5) Uani 1 1 d . . . H31_2 H 0.2537 0.6441 -0.2252 0.066 Uiso 1 1 calc R . . C32_2 C 0.1828(12) 0.5740(8) -0.1679(10) 0.032(3) Uani 1 1 d . . . H32_2 H 0.1203 0.5820 -0.2094 0.039 Uiso 1 1 calc R . . C33_2 C 0.2023(15) 0.5256(8) -0.0947(13) 0.047(5) Uani 1 1 d . . . H33_2 H 0.1500 0.5022 -0.0860 0.056 Uiso 1 1 calc R . . C34_2 C 0.2897(11) 0.5089(7) -0.0347(10) 0.028(3) Uani 1 1 d . . . C35_2 C 0.1748(12) 0.3224(7) 0.1269(10) 0.030(3) Uani 1 1 d . . . H35_2 H 0.1842 0.2931 0.1793 0.036 Uiso 1 1 calc R . . N35_2 N 0.0974(10) 0.3166(6) 0.0650(8) 0.029(3) Uani 1 1 d . . . C41_2 C 0.0113(10) 0.5233(7) 0.3500(9) 0.024(3) Uiso 1 1 d . . . N42_2 N -0.0154(9) 0.4700(5) 0.2781(8) 0.027(3) Uani 1 1 d . . . C43_2 C -0.0416(13) 0.4987(7) 0.1904(12) 0.038(4) Uani 1 1 d . . . C44_2 C -0.0391(13) 0.5769(8) 0.1747(14) 0.043(5) Uani 1 1 d . . . H44_2 H -0.0580 0.5952 0.1152 0.052 Uiso 1 1 calc R . . C45_2 C -0.0092(11) 0.6288(7) 0.2448(11) 0.032(3) Uani 1 1 d . . . H45_2 H -0.0087 0.6823 0.2326 0.039 Uiso 1 1 calc R . . C46_2 C 0.0199(11) 0.6043(7) 0.3317(11) 0.032(4) Uani 1 1 d . . . C47_2 C 0.0531(13) 0.6560(7) 0.4042(11) 0.038(4) Uani 1 1 d . . . H47_2 H 0.0594 0.7092 0.3936 0.046 Uiso 1 1 calc R . . C48_2 C 0.0762(13) 0.6301(8) 0.4888(13) 0.042(4) Uani 1 1 d . . . H48_2 H 0.1021 0.6649 0.5371 0.050 Uiso 1 1 calc R . . C49_2 C 0.0623(12) 0.5519(8) 0.5065(10) 0.034(4) Uani 1 1 d . . . C50_2 C 0.0861(18) 0.5272(8) 0.5972(13) 0.063(6) Uani 1 1 d . . . H50_2 H 0.1195 0.5620 0.6435 0.076 Uiso 1 1 calc R . . C51_2 C 0.0626(14) 0.4542(9) 0.6213(11) 0.047(4) Uani 1 1 d . . . H51_2 H 0.0716 0.4405 0.6808 0.056 Uiso 1 1 calc R . . C52_2 C 0.0243(11) 0.4029(8) 0.5484(10) 0.035(4) Uani 1 1 d . . . H52_2 H 0.0074 0.3525 0.5600 0.042 Uiso 1 1 calc R . . C53_2 C 0.0104(12) 0.4220(8) 0.4626(11) 0.038(4) Uani 1 1 d . . . H53_2 H -0.0123 0.3835 0.4179 0.045 Uiso 1 1 calc R . . C54_2 C 0.0288(11) 0.4978(7) 0.4370(10) 0.029(3) Uani 1 1 d . . . C55_2 C -0.0561(11) 0.4409(8) 0.1230(11) 0.031(3) Uani 1 1 d . . . H55_2 H -0.0790 0.4569 0.0625 0.037 Uiso 1 1 calc R . . N55_2 N -0.0402(10) 0.3701(5) 0.1396(8) 0.030(3) 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 C1S 0.39(6) 0.048(11) 0.17(3) 0.007(15) 0.22(4) 0.03(2) Cl1 0.072(5) 0.112(5) 0.057(3) -0.009(3) 0.004(3) 0.010(4) Cl2 0.111(5) 0.064(3) 0.049(3) -0.013(3) -0.004(3) 0.041(3) C2S 0.040(15) 0.105(18) 0.12(2) 0.069(18) 0.001(14) -0.009(13) Cl3 0.068(5) 0.079(3) 0.120(6) 0.030(4) 0.022(4) -0.009(3) Cl4 0.068(4) 0.059(2) 0.061(3) 0.013(2) 0.013(3) 0.009(3) C3S 0.046(15) 0.075(13) 0.084(17) -0.036(13) 0.001(12) -0.005(11) Cl5 0.076(5) 0.142(6) 0.076(4) 0.014(4) 0.023(4) 0.002(5) Cl6 0.098(7) 0.230(11) 0.094(6) -0.048(7) 0.043(5) -0.023(7) C4S 0.13(4) 0.12(3) 0.34(7) -0.06(3) 0.13(4) 0.04(3) Cl7 0.164(10) 0.102(5) 0.204(11) 0.049(7) 0.103(9) 0.051(6) Cl8 0.196(12) 0.091(5) 0.239(13) -0.026(7) 0.126(11) -0.024(6) Zn1_1 0.0369(11) 0.0268(7) 0.0229(8) 0.0000(7) 0.0039(8) 0.0049(7) Zn2_1 0.0301(11) 0.0330(7) 0.0234(9) -0.0018(7) 0.0033(8) -0.0023(8) Cl11_1 0.065(3) 0.0213(13) 0.0291(19) 0.0006(14) 0.009(2) 0.0028(16) Cl12_1 0.037(3) 0.058(2) 0.039(2) -0.0014(19) -0.001(2) 0.008(2) Cl13_1 0.054(3) 0.052(2) 0.025(2) -0.0106(17) 0.0037(19) -0.012(2) Cl14_1 0.045(3) 0.0342(15) 0.053(3) 0.0085(17) 0.020(2) 0.0099(18) C11_1 0.029(9) 0.039(7) 0.014(7) 0.008(6) 0.001(6) 0.004(6) C12_1 0.039(10) 0.034(6) 0.011(6) 0.011(5) 0.004(6) 0.004(6) C13_1 0.030(9) 0.050(8) 0.024(8) -0.005(7) 0.009(7) -0.002(7) C14_1 0.039(11) 0.030(6) 0.050(10) 0.002(7) 0.020(9) 0.012(7) C15_1 0.086(17) 0.032(6) 0.028(9) -0.006(7) 0.020(10) -0.005(8) C16_1 0.020(9) 0.039(6) 0.029(8) -0.011(6) -0.004(7) -0.015(6) C21_1 0.033(9) 0.019(5) 0.025(7) -0.007(5) 0.014(7) -0.006(6) N22_1 0.037(8) 0.019(4) 0.043(8) -0.005(5) 0.016(7) 0.001(5) C23_1 0.036(10) 0.014(5) 0.044(9) 0.006(6) 0.008(8) 0.004(6) C24_1 0.045(11) 0.027(6) 0.036(9) 0.013(6) 0.012(8) 0.002(7) C25_1 0.077(15) 0.019(5) 0.074(14) -0.012(7) 0.044(12) -0.004(8) C26_1 0.026(9) 0.032(6) 0.024(8) 0.007(6) 0.002(7) 0.010(6) C27_1 0.029(10) 0.031(6) 0.044(10) -0.019(7) 0.011(8) -0.008(6) C28_1 0.043(11) 0.048(8) 0.028(9) -0.017(7) 0.010(8) -0.014(8) C29_1 0.032(10) 0.061(9) 0.017(7) -0.013(7) -0.003(7) -0.010(8) C30_1 0.025(9) 0.044(7) 0.029(8) -0.002(7) -0.006(7) 0.007(7) C31_1 0.044(11) 0.056(9) 0.020(7) -0.010(7) 0.010(7) -0.004(8) C32_1 0.039(10) 0.041(7) 0.024(8) -0.001(7) 0.014(7) 0.003(7) C33_1 0.026(9) 0.046(7) 0.012(7) -0.013(6) 0.002(6) -0.005(7) C34_1 0.004(7) 0.060(8) 0.021(7) -0.003(7) 0.000(6) 0.000(7) C35_1 0.035(10) 0.019(5) 0.034(8) 0.007(6) 0.007(7) 0.002(6) N35_1 0.021(7) 0.030(5) 0.027(6) 0.008(5) 0.010(5) 0.000(5) C41_1 0.033(10) 0.026(6) 0.045(10) 0.013(6) 0.009(8) 0.003(6) N42_1 0.018(7) 0.026(5) 0.035(7) 0.002(5) 0.000(6) -0.011(5) C43_1 0.042(11) 0.024(5) 0.021(7) -0.002(5) -0.005(7) -0.016(6) C44_1 0.086(18) 0.066(11) 0.017(8) 0.000(8) -0.009(9) -0.008(11) C45_1 0.068(15) 0.061(10) 0.026(9) -0.007(8) 0.010(9) -0.024(10) C46_1 0.033(11) 0.035(7) 0.042(10) -0.014(7) 0.008(8) -0.015(7) C47_1 0.046(12) 0.025(6) 0.039(9) 0.007(6) 0.006(8) -0.007(7) C48_1 0.043(11) 0.041(7) 0.036(9) -0.016(7) 0.000(8) -0.028(8) C49_1 0.044(13) 0.032(7) 0.075(14) 0.001(8) 0.028(11) 0.014(8) C50_1 0.039(11) 0.023(6) 0.050(10) 0.007(7) 0.015(9) -0.008(7) C51_1 0.084(18) 0.021(6) 0.097(16) 0.011(8) 0.064(16) 0.006(8) C52_1 0.052(12) 0.022(5) 0.033(9) -0.005(6) 0.012(8) -0.011(7) C53_1 0.019(9) 0.041(7) 0.031(8) 0.002(7) 0.002(7) 0.002(7) C54_1 0.034(10) 0.038(7) 0.019(7) 0.001(6) 0.008(7) 0.002(7) C55_1 0.050(11) 0.028(6) 0.020(7) 0.001(6) -0.007(7) 0.001(7) N55_1 0.044(9) 0.030(5) 0.021(6) 0.005(5) 0.005(6) 0.001(6) Zn3_2 0.0262(10) 0.0245(6) 0.0238(8) -0.0003(6) 0.0010(7) -0.0012(7) Zn4_2 0.0390(11) 0.0209(6) 0.0252(9) 0.0033(6) 0.0066(8) 0.0038(7) Cl21_2 0.051(3) 0.0314(14) 0.0270(19) -0.0054(14) 0.0081(18) -0.0003(17) Cl22_2 0.028(2) 0.0374(15) 0.037(2) 0.0077(16) 0.0053(17) 0.0039(16) Cl23_2 0.056(3) 0.0248(13) 0.034(2) 0.0037(15) 0.010(2) -0.0044(17) Cl24_2 0.040(3) 0.0457(18) 0.038(2) 0.0067(18) 0.0052(19) 0.0118(19) C11_2 0.031(9) 0.018(4) 0.013(6) 0.003(5) 0.004(6) -0.002(5) C12_2 0.037(10) 0.027(6) 0.022(7) -0.004(6) 0.011(7) 0.000(6) C13_2 0.031(10) 0.029(5) 0.023(7) 0.002(6) 0.003(7) 0.007(6) C14_2 0.044(11) 0.029(6) 0.016(7) 0.002(6) 0.005(7) -0.007(7) C15_2 0.066(14) 0.050(8) 0.026(9) -0.004(7) 0.021(9) -0.022(9) C16_2 0.040(10) 0.030(6) 0.029(8) -0.007(6) 0.015(7) -0.006(7) C21_2 0.024(8) 0.019(5) 0.024(7) 0.008(5) -0.001(6) 0.004(6) N22_2 0.034(8) 0.015(4) 0.036(7) -0.004(5) 0.007(6) 0.002(5) C23_2 0.054(12) 0.025(6) 0.040(9) 0.002(6) 0.022(9) 0.011(7) C24_2 0.036(10) 0.029(6) 0.032(8) -0.005(6) 0.009(7) -0.004(7) C25_2 0.019(9) 0.048(8) 0.035(9) 0.007(7) -0.011(7) 0.000(7) C26_2 0.012(8) 0.049(8) 0.045(10) 0.007(8) -0.002(7) 0.009(7) C27_2 0.042(12) 0.026(6) 0.055(12) -0.017(7) 0.000(9) -0.011(7) C28_2 0.032(11) 0.081(12) 0.050(11) -0.030(11) 0.000(9) -0.005(10) C29_2 0.027(10) 0.055(8) 0.051(10) 0.010(9) 0.015(8) 0.007(8) C30_2 0.027(11) 0.053(9) 0.058(12) 0.009(9) 0.011(10) -0.008(8) C31_2 0.056(14) 0.048(9) 0.064(13) 0.015(9) 0.027(12) 0.003(9) C32_2 0.029(10) 0.041(7) 0.024(7) -0.001(6) 0.007(7) 0.003(7) C33_2 0.069(15) 0.026(6) 0.066(13) -0.009(7) 0.050(12) -0.010(8) C34_2 0.032(10) 0.019(5) 0.035(8) 0.014(6) 0.013(8) 0.010(6) C35_2 0.032(10) 0.024(5) 0.028(8) 0.014(6) 0.005(7) 0.002(6) N35_2 0.034(8) 0.020(4) 0.032(7) -0.001(5) 0.013(6) 0.005(5) N42_2 0.043(8) 0.010(4) 0.027(6) -0.006(4) 0.014(6) -0.004(4) C43_2 0.052(12) 0.025(6) 0.045(10) -0.012(7) 0.028(9) -0.007(7) C44_2 0.041(11) 0.032(7) 0.071(13) 0.004(8) 0.038(11) -0.006(7) C45_2 0.039(10) 0.023(5) 0.038(9) 0.000(6) 0.018(8) -0.011(6) C46_2 0.023(9) 0.032(6) 0.051(10) -0.029(7) 0.023(8) -0.023(6) C47_2 0.054(12) 0.023(5) 0.040(10) -0.009(6) 0.020(9) -0.013(7) C48_2 0.040(11) 0.030(6) 0.059(12) -0.015(7) 0.022(10) -0.010(7) C49_2 0.040(10) 0.035(6) 0.029(8) -0.014(6) 0.013(7) -0.011(7) C50_2 0.113(19) 0.016(6) 0.054(12) 0.002(7) 0.022(12) -0.008(8) C51_2 0.071(14) 0.039(7) 0.025(8) -0.001(7) 0.011(9) 0.004(8) C52_2 0.029(9) 0.039(7) 0.023(7) 0.004(6) -0.007(6) -0.018(7) C53_2 0.042(10) 0.036(6) 0.041(9) -0.015(7) 0.021(8) -0.016(7) C54_2 0.017(8) 0.030(6) 0.040(9) 0.006(6) 0.013(7) 0.005(6) C55_2 0.021(8) 0.034(6) 0.036(9) 0.002(6) 0.008(7) -0.003(6) N55_2 0.048(9) 0.014(4) 0.025(6) 0.001(4) 0.008(6) 0.000(5) _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 C1S Cl1 1.77(2) . ? C1S Cl2 1.85(4) . ? C1S H1A 0.9800 . ? C1S H1B 0.9800 . ? C2S Cl4 1.72(2) . ? C2S Cl3 1.75(2) . ? C2S H2A 0.9800 . ? C2S H2B 0.9800 . ? C3S Cl6 1.64(2) . ? C3S Cl5 1.82(2) . ? C3S H3A 0.9800 . ? C3S H3B 0.9800 . ? C4S Cl8 1.73(5) . ? C4S Cl7 1.77(5) . ? C4S H4A 0.9800 . ? C4S H4B 0.9800 . ? Zn1_1 N35_1 2.054(11) . ? Zn1_1 N22_1 2.170(11) . ? Zn1_1 Cl12_1 2.193(5) . ? Zn1_1 Cl11_1 2.219(4) . ? Zn2_1 N55_1 2.029(11) . ? Zn2_1 N42_1 2.090(12) . ? Zn2_1 Cl13_1 2.191(4) . ? Zn2_1 Cl14_1 2.215(4) . ? C11_1 N35_1 1.473(17) . ? C11_1 C12_1 1.48(2) . ? C11_1 C16_1 1.525(18) . ? C11_1 H11_1 0.9900 . ? C12_1 N55_1 1.458(16) . ? C12_1 C13_1 1.465(19) . ? C12_1 H12_1 0.9900 . ? C13_1 C14_1 1.54(2) . ? C13_1 H13A_1 0.9800 . ? C13_1 H13B_1 0.9800 . ? C14_1 C15_1 1.47(3) . ? C14_1 H14A_1 0.9800 . ? C14_1 H14B_1 0.9800 . ? C15_1 C16_1 1.50(2) . ? C15_1 H15A_1 0.9800 . ? C15_1 H15B_1 0.9800 . ? C16_1 H16A_1 0.9800 . ? C16_1 H16B_1 0.9800 . ? C21_1 C34_1 1.41(2) . ? C21_1 N22_1 1.439(17) . ? C21_1 C26_1 1.475(17) . ? N22_1 C23_1 1.216(19) . ? C23_1 C24_1 1.385(17) . ? C23_1 C35_1 1.49(2) . ? C24_1 C25_1 1.47(2) . ? C24_1 H24_1 0.9400 . ? C25_1 C26_1 1.26(2) . ? C25_1 H25_1 0.9400 . ? C26_1 C27_1 1.42(2) . ? C27_1 C28_1 1.31(2) . ? C27_1 H27_1 0.9400 . ? C28_1 C29_1 1.46(2) . ? C28_1 H28_1 0.9400 . ? C29_1 C30_1 1.35(2) . ? C29_1 C34_1 1.50(2) . ? C30_1 C31_1 1.45(2) . ? C30_1 H30_1 0.9400 . ? C31_1 C32_1 1.39(2) . ? C31_1 H31_1 0.9400 . ? C32_1 C33_1 1.41(2) . ? C32_1 H32_1 0.9400 . ? C33_1 C34_1 1.30(2) . ? C33_1 H33_1 0.9400 . ? C35_1 N35_1 1.243(17) . ? C35_1 H35_1 0.9400 . ? C41_1 C46_1 1.36(2) . ? C41_1 N42_1 1.393(17) . ? C41_1 C54_1 1.52(2) . ? N42_1 C43_1 1.292(18) . ? C43_1 C44_1 1.44(3) . ? C43_1 C55_1 1.486(19) . ? C44_1 C45_1 1.42(3) . ? C44_1 H44_1 0.9400 . ? C45_1 C46_1 1.31(2) . ? C45_1 H45_1 0.9400 . ? C46_1 C47_1 1.41(2) . ? C47_1 C48_1 1.31(2) . ? C47_1 H47_1 0.9400 . ? C48_1 C49_1 1.52(3) . ? C48_1 H48_1 0.9400 . ? C49_1 C50_1 1.27(3) . ? C49_1 C54_1 1.46(2) . ? C50_1 C51_1 1.32(3) . ? C50_1 H50_1 0.9400 . ? C51_1 C52_1 1.44(2) . ? C51_1 H51_1 0.9400 . ? C52_1 C53_1 1.33(2) . ? C52_1 H52_1 0.9400 . ? C53_1 C54_1 1.38(2) . ? C53_1 H53_1 0.9400 . ? C55_1 N55_1 1.34(2) . ? C55_1 H55_1 0.9400 . ? Zn3_2 N35_2 2.041(11) . ? Zn3_2 N22_2 2.112(13) . ? Zn3_2 Cl21_2 2.210(4) . ? Zn3_2 Cl22_2 2.214(4) . ? Zn4_2 N55_2 2.046(12) . ? Zn4_2 N42_2 2.099(9) . ? Zn4_2 Cl23_2 2.206(4) . ? Zn4_2 Cl24_2 2.231(5) . ? C11_2 C16_2 1.462(18) . ? C11_2 N35_2 1.488(18) . ? C11_2 C12_2 1.50(2) . ? C11_2 H11_2 0.9900 . ? C12_2 N55_2 1.480(17) . ? C12_2 C13_2 1.52(2) . ? C12_2 H12_2 0.9900 . ? C13_2 C14_2 1.533(18) . ? C13_2 H13A_2 0.9800 . ? C13_2 H13B_2 0.9800 . ? C14_2 C15_2 1.47(2) . ? C14_2 H14A_2 0.9800 . ? C14_2 H14B_2 0.9800 . ? C15_2 C16_2 1.50(2) . ? C15_2 H15A_2 0.9800 . ? C15_2 H15B_2 0.9800 . ? C16_2 H16A_2 0.9800 . ? C16_2 H16B_2 0.9800 . ? C21_2 N22_2 1.365(18) . ? C21_2 C26_2 1.43(2) . ? C21_2 C34_2 1.477(17) . ? N22_2 C23_2 1.371(19) . ? C23_2 C35_2 1.42(2) . ? C23_2 C24_2 1.43(2) . ? C24_2 C25_2 1.32(2) . ? C24_2 H24C_2 0.9400 . ? C25_2 C26_2 1.41(2) . ? C25_2 H25_2 0.9400 . ? C26_2 C27_2 1.37(2) . ? C27_2 C28_2 1.41(3) . ? C27_2 H27_2 0.9400 . ? C28_2 C29_2 1.42(3) . ? C28_2 H28_2 0.9400 . ? C29_2 C34_2 1.36(2) . ? C29_2 C30_2 1.44(2) . ? C30_2 C31_2 1.33(3) . ? C30_2 H30_2 0.9400 . ? C31_2 C32_2 1.40(2) . ? C31_2 H31_2 0.9400 . ? C32_2 C33_2 1.37(2) . ? C32_2 H32_2 0.9400 . ? C33_2 C34_2 1.34(2) . ? C33_2 H33_2 0.9400 . ? C35_2 N35_2 1.224(19) . ? C35_2 H35_2 0.9400 . ? C41_2 C54_2 1.39(2) . ? C41_2 N42_2 1.407(16) . ? C41_2 C46_2 1.437(17) . ? N42_2 C43_2 1.40(2) . ? C43_2 C44_2 1.369(18) . ? C43_2 C55_2 1.42(2) . ? C44_2 C45_2 1.37(2) . ? C44_2 H44_2 0.9400 . ? C45_2 C46_2 1.36(2) . ? C45_2 H45_2 0.9400 . ? C46_2 C47_2 1.397(19) . ? C47_2 C48_2 1.34(2) . ? C47_2 H47_2 0.9400 . ? C48_2 C49_2 1.40(2) . ? C48_2 H48_2 0.9400 . ? C49_2 C54_2 1.39(2) . ? C49_2 C50_2 1.42(2) . ? C50_2 C51_2 1.39(2) . ? C50_2 H50_2 0.9400 . ? C51_2 C52_2 1.40(2) . ? C51_2 H51_2 0.9400 . ? C52_2 C53_2 1.35(2) . ? C52_2 H52_2 0.9400 . ? C53_2 C54_2 1.422(19) . ? C53_2 H53_2 0.9400 . ? C55_2 N55_2 1.249(17) . ? C55_2 H55_2 0.9400 . ? 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 Cl1 C1S Cl2 102.7(19) . . ? Cl1 C1S H1A 111.2 . . ? Cl2 C1S H1A 111.2 . . ? Cl1 C1S H1B 111.2 . . ? Cl2 C1S H1B 111.2 . . ? H1A C1S H1B 109.1 . . ? Cl4 C2S Cl3 114.4(14) . . ? Cl4 C2S H2A 108.7 . . ? Cl3 C2S H2A 108.7 . . ? Cl4 C2S H2B 108.7 . . ? Cl3 C2S H2B 108.7 . . ? H2A C2S H2B 107.6 . . ? Cl6 C3S Cl5 113.6(14) . . ? Cl6 C3S H3A 108.8 . . ? Cl5 C3S H3A 108.8 . . ? Cl6 C3S H3B 108.8 . . ? Cl5 C3S H3B 108.8 . . ? H3A C3S H3B 107.7 . . ? Cl8 C4S Cl7 108.2(18) . . ? Cl8 C4S H4A 110.1 . . ? Cl7 C4S H4A 110.1 . . ? Cl8 C4S H4B 110.1 . . ? Cl7 C4S H4B 110.1 . . ? H4A C4S H4B 108.4 . . ? N35_1 Zn1_1 N22_1 78.5(5) . . ? N35_1 Zn1_1 Cl12_1 114.3(3) . . ? N22_1 Zn1_1 Cl12_1 109.8(4) . . ? N35_1 Zn1_1 Cl11_1 109.3(3) . . ? N22_1 Zn1_1 Cl11_1 120.5(3) . . ? Cl12_1 Zn1_1 Cl11_1 118.06(18) . . ? N55_1 Zn2_1 N42_1 83.7(5) . . ? N55_1 Zn2_1 Cl13_1 109.9(3) . . ? N42_1 Zn2_1 Cl13_1 115.7(4) . . ? N55_1 Zn2_1 Cl14_1 113.5(4) . . ? N42_1 Zn2_1 Cl14_1 103.7(3) . . ? Cl13_1 Zn2_1 Cl14_1 123.4(2) . . ? N35_1 C11_1 C12_1 110.9(11) . . ? N35_1 C11_1 C16_1 111.9(11) . . ? C12_1 C11_1 C16_1 113.4(11) . . ? N35_1 C11_1 H11_1 106.7 . . ? C12_1 C11_1 H11_1 106.7 . . ? C16_1 C11_1 H11_1 106.7 . . ? N55_1 C12_1 C13_1 107.2(11) . . ? N55_1 C12_1 C11_1 109.6(11) . . ? C13_1 C12_1 C11_1 115.0(13) . . ? N55_1 C12_1 H12_1 108.3 . . ? C13_1 C12_1 H12_1 108.3 . . ? C11_1 C12_1 H12_1 108.3 . . ? C12_1 C13_1 C14_1 109.1(11) . . ? C12_1 C13_1 H13A_1 109.9 . . ? C14_1 C13_1 H13A_1 109.9 . . ? C12_1 C13_1 H13B_1 109.9 . . ? C14_1 C13_1 H13B_1 109.9 . . ? H13A_1 C13_1 H13B_1 108.3 . . ? C15_1 C14_1 C13_1 108.4(12) . . ? C15_1 C14_1 H14A_1 110.0 . . ? C13_1 C14_1 H14A_1 110.0 . . ? C15_1 C14_1 H14B_1 110.0 . . ? C13_1 C14_1 H14B_1 110.0 . . ? H14A_1 C14_1 H14B_1 108.4 . . ? C14_1 C15_1 C16_1 110.1(14) . . ? C14_1 C15_1 H15A_1 109.6 . . ? C16_1 C15_1 H15A_1 109.6 . . ? C14_1 C15_1 H15B_1 109.6 . . ? C16_1 C15_1 H15B_1 109.6 . . ? H15A_1 C15_1 H15B_1 108.2 . . ? C15_1 C16_1 C11_1 111.8(12) . . ? C15_1 C16_1 H16A_1 109.2 . . ? C11_1 C16_1 H16A_1 109.2 . . ? C15_1 C16_1 H16B_1 109.2 . . ? C11_1 C16_1 H16B_1 109.2 . . ? H16A_1 C16_1 H16B_1 107.9 . . ? C34_1 C21_1 N22_1 120.1(11) . . ? C34_1 C21_1 C26_1 126.4(12) . . ? N22_1 C21_1 C26_1 113.1(12) . . ? C23_1 N22_1 C21_1 124.0(11) . . ? C23_1 N22_1 Zn1_1 109.7(9) . . ? C21_1 N22_1 Zn1_1 122.0(10) . . ? N22_1 C23_1 C24_1 125.9(14) . . ? N22_1 C23_1 C35_1 118.5(11) . . ? C24_1 C23_1 C35_1 115.6(14) . . ? C23_1 C24_1 C25_1 112.2(14) . . ? C23_1 C24_1 H24_1 123.9 . . ? C25_1 C24_1 H24_1 123.9 . . ? C26_1 C25_1 C24_1 124.6(13) . . ? C26_1 C25_1 H25_1 117.7 . . ? C24_1 C25_1 H25_1 117.7 . . ? C25_1 C26_1 C27_1 126.6(14) . . ? C25_1 C26_1 C21_1 120.0(13) . . ? C27_1 C26_1 C21_1 113.4(13) . . ? C28_1 C27_1 C26_1 124.6(14) . . ? C28_1 C27_1 H27_1 117.7 . . ? C26_1 C27_1 H27_1 117.7 . . ? C27_1 C28_1 C29_1 122.4(14) . . ? C27_1 C28_1 H28_1 118.8 . . ? C29_1 C28_1 H28_1 118.8 . . ? C30_1 C29_1 C28_1 122.4(14) . . ? C30_1 C29_1 C34_1 118.5(15) . . ? C28_1 C29_1 C34_1 118.9(14) . . ? C29_1 C30_1 C31_1 120.9(15) . . ? C29_1 C30_1 H30_1 119.6 . . ? C31_1 C30_1 H30_1 119.6 . . ? C32_1 C31_1 C30_1 117.3(15) . . ? C32_1 C31_1 H31_1 121.4 . . ? C30_1 C31_1 H31_1 121.4 . . ? C31_1 C32_1 C33_1 121.9(14) . . ? C31_1 C32_1 H32_1 119.1 . . ? C33_1 C32_1 H32_1 119.1 . . ? C34_1 C33_1 C32_1 121.1(13) . . ? C34_1 C33_1 H33_1 119.5 . . ? C32_1 C33_1 H33_1 119.5 . . ? C33_1 C34_1 C21_1 126.7(14) . . ? C33_1 C34_1 C29_1 120.0(14) . . ? C21_1 C34_1 C29_1 113.2(13) . . ? N35_1 C35_1 C23_1 117.7(14) . . ? N35_1 C35_1 H35_1 121.1 . . ? C23_1 C35_1 H35_1 121.1 . . ? C35_1 N35_1 C11_1 121.9(12) . . ? C35_1 N35_1 Zn1_1 113.4(10) . . ? C11_1 N35_1 Zn1_1 124.2(8) . . ? C46_1 C41_1 N42_1 125.2(14) . . ? C46_1 C41_1 C54_1 119.4(13) . . ? N42_1 C41_1 C54_1 115.4(14) . . ? C43_1 N42_1 C41_1 114.8(12) . . ? C43_1 N42_1 Zn2_1 107.6(9) . . ? C41_1 N42_1 Zn2_1 137.2(10) . . ? N42_1 C43_1 C44_1 125.2(13) . . ? N42_1 C43_1 C55_1 121.3(13) . . ? C44_1 C43_1 C55_1 113.5(14) . . ? C45_1 C44_1 C43_1 114.6(16) . . ? C45_1 C44_1 H44_1 122.7 . . ? C43_1 C44_1 H44_1 122.7 . . ? C46_1 C45_1 C44_1 122.0(18) . . ? C46_1 C45_1 H45_1 119.0 . . ? C44_1 C45_1 H45_1 119.0 . . ? C45_1 C46_1 C41_1 117.9(15) . . ? C45_1 C46_1 C47_1 120.4(16) . . ? C41_1 C46_1 C47_1 121.7(15) . . ? C48_1 C47_1 C46_1 121.2(16) . . ? C48_1 C47_1 H47_1 119.4 . . ? C46_1 C47_1 H47_1 119.4 . . ? C47_1 C48_1 C49_1 124.4(15) . . ? C47_1 C48_1 H48_1 117.8 . . ? C49_1 C48_1 H48_1 117.8 . . ? C50_1 C49_1 C54_1 124.2(18) . . ? C50_1 C49_1 C48_1 122.6(16) . . ? C54_1 C49_1 C48_1 113.2(16) . . ? C49_1 C50_1 C51_1 121.0(16) . . ? C49_1 C50_1 H50_1 119.5 . . ? C51_1 C50_1 H50_1 119.5 . . ? C50_1 C51_1 C52_1 120.2(18) . . ? C50_1 C51_1 H51_1 119.9 . . ? C52_1 C51_1 H51_1 119.9 . . ? C53_1 C52_1 C51_1 117.7(18) . . ? C53_1 C52_1 H52_1 121.1 . . ? C51_1 C52_1 H52_1 121.1 . . ? C52_1 C53_1 C54_1 123.7(14) . . ? C52_1 C53_1 H53_1 118.2 . . ? C54_1 C53_1 H53_1 118.2 . . ? C53_1 C54_1 C49_1 113.2(14) . . ? C53_1 C54_1 C41_1 127.2(13) . . ? C49_1 C54_1 C41_1 119.6(15) . . ? N55_1 C55_1 C43_1 116.0(13) . . ? N55_1 C55_1 H55_1 122.0 . . ? C43_1 C55_1 H55_1 122.0 . . ? C55_1 N55_1 C12_1 120.2(12) . . ? C55_1 N55_1 Zn2_1 110.6(9) . . ? C12_1 N55_1 Zn2_1 129.0(10) . . ? N35_2 Zn3_2 N22_2 81.4(5) . . ? N35_2 Zn3_2 Cl21_2 120.4(3) . . ? N22_2 Zn3_2 Cl21_2 110.7(3) . . ? N35_2 Zn3_2 Cl22_2 109.7(4) . . ? N22_2 Zn3_2 Cl22_2 120.8(3) . . ? Cl21_2 Zn3_2 Cl22_2 111.42(16) . . ? N55_2 Zn4_2 N42_2 81.8(4) . . ? N55_2 Zn4_2 Cl23_2 110.6(3) . . ? N42_2 Zn4_2 Cl23_2 125.3(3) . . ? N55_2 Zn4_2 Cl24_2 116.1(4) . . ? N42_2 Zn4_2 Cl24_2 103.2(4) . . ? Cl23_2 Zn4_2 Cl24_2 115.75(17) . . ? C16_2 C11_2 N35_2 112.9(11) . . ? C16_2 C11_2 C12_2 114.8(13) . . ? N35_2 C11_2 C12_2 107.9(10) . . ? C16_2 C11_2 H11_2 107.0 . . ? N35_2 C11_2 H11_2 107.0 . . ? C12_2 C11_2 H11_2 107.0 . . ? N55_2 C12_2 C11_2 113.2(12) . . ? N55_2 C12_2 C13_2 109.0(11) . . ? C11_2 C12_2 C13_2 109.9(11) . . ? N55_2 C12_2 H12_2 108.2 . . ? C11_2 C12_2 H12_2 108.2 . . ? C13_2 C12_2 H12_2 108.2 . . ? C12_2 C13_2 C14_2 112.9(12) . . ? C12_2 C13_2 H13A_2 109.0 . . ? C14_2 C13_2 H13A_2 109.0 . . ? C12_2 C13_2 H13B_2 109.0 . . ? C14_2 C13_2 H13B_2 109.0 . . ? H13A_2 C13_2 H13B_2 107.8 . . ? C15_2 C14_2 C13_2 109.7(13) . . ? C15_2 C14_2 H14A_2 109.7 . . ? C13_2 C14_2 H14A_2 109.7 . . ? C15_2 C14_2 H14B_2 109.7 . . ? C13_2 C14_2 H14B_2 109.7 . . ? H14A_2 C14_2 H14B_2 108.2 . . ? C14_2 C15_2 C16_2 113.1(14) . . ? C14_2 C15_2 H15A_2 109.0 . . ? C16_2 C15_2 H15A_2 109.0 . . ? C14_2 C15_2 H15B_2 109.0 . . ? C16_2 C15_2 H15B_2 109.0 . . ? H15A_2 C15_2 H15B_2 107.8 . . ? C11_2 C16_2 C15_2 111.9(12) . . ? C11_2 C16_2 H16A_2 109.2 . . ? C15_2 C16_2 H16A_2 109.2 . . ? C11_2 C16_2 H16B_2 109.2 . . ? C15_2 C16_2 H16B_2 109.2 . . ? H16A_2 C16_2 H16B_2 107.9 . . ? N22_2 C21_2 C26_2 122.0(12) . . ? N22_2 C21_2 C34_2 120.1(13) . . ? C26_2 C21_2 C34_2 117.9(13) . . ? C21_2 N22_2 C23_2 116.7(13) . . ? C21_2 N22_2 Zn3_2 134.8(9) . . ? C23_2 N22_2 Zn3_2 107.9(10) . . ? N22_2 C23_2 C35_2 114.9(15) . . ? N22_2 C23_2 C24_2 123.1(14) . . ? C35_2 C23_2 C24_2 121.9(13) . . ? C25_2 C24_2 C23_2 119.2(14) . . ? C25_2 C24_2 H24C_2 120.4 . . ? C23_2 C24_2 H24C_2 120.4 . . ? C24_2 C25_2 C26_2 120.8(15) . . ? C24_2 C25_2 H25_2 119.6 . . ? C26_2 C25_2 H25_2 119.6 . . ? C27_2 C26_2 C25_2 121.8(16) . . ? C27_2 C26_2 C21_2 119.6(15) . . ? C25_2 C26_2 C21_2 118.1(14) . . ? C26_2 C27_2 C28_2 123.5(17) . . ? C26_2 C27_2 H27_2 118.3 . . ? C28_2 C27_2 H27_2 118.3 . . ? C27_2 C28_2 C29_2 116.3(18) . . ? C27_2 C28_2 H28_2 121.9 . . ? C29_2 C28_2 H28_2 121.9 . . ? C34_2 C29_2 C28_2 123.7(17) . . ? C34_2 C29_2 C30_2 117.9(16) . . ? C28_2 C29_2 C30_2 118.3(17) . . ? C31_2 C30_2 C29_2 121.2(16) . . ? C31_2 C30_2 H30_2 119.4 . . ? C29_2 C30_2 H30_2 119.4 . . ? C30_2 C31_2 C32_2 121.0(17) . . ? C30_2 C31_2 H31_2 119.5 . . ? C32_2 C31_2 H31_2 119.5 . . ? C33_2 C32_2 C31_2 115.4(17) . . ? C33_2 C32_2 H32_2 122.3 . . ? C31_2 C32_2 H32_2 122.3 . . ? C34_2 C33_2 C32_2 125.7(15) . . ? C34_2 C33_2 H33_2 117.1 . . ? C32_2 C33_2 H33_2 117.1 . . ? C33_2 C34_2 C29_2 118.6(13) . . ? C33_2 C34_2 C21_2 122.7(13) . . ? C29_2 C34_2 C21_2 118.3(15) . . ? N35_2 C35_2 C23_2 124.8(14) . . ? N35_2 C35_2 H35_2 117.6 . . ? C23_2 C35_2 H35_2 117.6 . . ? C35_2 N35_2 C11_2 122.7(12) . . ? C35_2 N35_2 Zn3_2 110.4(10) . . ? C11_2 N35_2 Zn3_2 126.6(10) . . ? C54_2 C41_2 N42_2 120.4(11) . . ? C54_2 C41_2 C46_2 120.7(12) . . ? N42_2 C41_2 C46_2 119.0(12) . . ? C43_2 N42_2 C41_2 118.7(10) . . ? C43_2 N42_2 Zn4_2 108.1(8) . . ? C41_2 N42_2 Zn4_2 130.9(9) . . ? C44_2 C43_2 N42_2 120.9(15) . . ? C44_2 C43_2 C55_2 123.5(16) . . ? N42_2 C43_2 C55_2 115.0(12) . . ? C43_2 C44_2 C45_2 120.6(17) . . ? C43_2 C44_2 H44_2 119.7 . . ? C45_2 C44_2 H44_2 119.7 . . ? C46_2 C45_2 C44_2 121.3(12) . . ? C46_2 C45_2 H45_2 119.4 . . ? C44_2 C45_2 H45_2 119.4 . . ? C45_2 C46_2 C47_2 122.2(13) . . ? C45_2 C46_2 C41_2 119.2(12) . . ? C47_2 C46_2 C41_2 118.6(15) . . ? C48_2 C47_2 C46_2 120.3(13) . . ? C48_2 C47_2 H47_2 119.8 . . ? C46_2 C47_2 H47_2 119.8 . . ? C47_2 C48_2 C49_2 121.2(15) . . ? C47_2 C48_2 H48_2 119.4 . . ? C49_2 C48_2 H48_2 119.4 . . ? C54_2 C49_2 C48_2 120.9(14) . . ? C54_2 C49_2 C50_2 119.7(13) . . ? C48_2 C49_2 C50_2 119.4(14) . . ? C51_2 C50_2 C49_2 123.7(16) . . ? C51_2 C50_2 H50_2 118.2 . . ? C49_2 C50_2 H50_2 118.2 . . ? C50_2 C51_2 C52_2 113.8(15) . . ? C50_2 C51_2 H51_2 123.1 . . ? C52_2 C51_2 H51_2 123.1 . . ? C53_2 C52_2 C51_2 123.6(13) . . ? C53_2 C52_2 H52_2 118.2 . . ? C51_2 C52_2 H52_2 118.2 . . ? C52_2 C53_2 C54_2 122.8(14) . . ? C52_2 C53_2 H53_2 118.6 . . ? C54_2 C53_2 H53_2 118.6 . . ? C41_2 C54_2 C49_2 118.0(12) . . ? C41_2 C54_2 C53_2 126.3(14) . . ? C49_2 C54_2 C53_2 115.6(13) . . ? N55_2 C55_2 C43_2 123.7(15) . . ? N55_2 C55_2 H55_2 118.2 . . ? C43_2 C55_2 H55_2 118.2 . . ? C55_2 N55_2 C12_2 119.8(13) . . ? C55_2 N55_2 Zn4_2 110.9(10) . . ? C12_2 N55_2 Zn4_2 129.2(8) . . ? 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 N35_1 C11_1 C12_1 N55_1 -66.8(13) . . . . ? C16_1 C11_1 C12_1 N55_1 166.3(11) . . . . ? N35_1 C11_1 C12_1 C13_1 172.3(11) . . . . ? C16_1 C11_1 C12_1 C13_1 45.5(16) . . . . ? N55_1 C12_1 C13_1 C14_1 -175.4(13) . . . . ? C11_1 C12_1 C13_1 C14_1 -53.3(16) . . . . ? C12_1 C13_1 C14_1 C15_1 62.3(17) . . . . ? C13_1 C14_1 C15_1 C16_1 -63.9(16) . . . . ? C14_1 C15_1 C16_1 C11_1 55.5(17) . . . . ? N35_1 C11_1 C16_1 C15_1 -171.3(13) . . . . ? C12_1 C11_1 C16_1 C15_1 -44.9(17) . . . . ? C34_1 C21_1 N22_1 C23_1 172.8(15) . . . . ? C26_1 C21_1 N22_1 C23_1 0(2) . . . . ? C34_1 C21_1 N22_1 Zn1_1 -32.9(17) . . . . ? C26_1 C21_1 N22_1 Zn1_1 154.0(10) . . . . ? N35_1 Zn1_1 N22_1 C23_1 -8.2(11) . . . . ? Cl12_1 Zn1_1 N22_1 C23_1 103.6(11) . . . . ? Cl11_1 Zn1_1 N22_1 C23_1 -113.9(10) . . . . ? N35_1 Zn1_1 N22_1 C21_1 -165.8(11) . . . . ? Cl12_1 Zn1_1 N22_1 C21_1 -53.9(10) . . . . ? Cl11_1 Zn1_1 N22_1 C21_1 88.5(10) . . . . ? C21_1 N22_1 C23_1 C24_1 -5(3) . . . . ? Zn1_1 N22_1 C23_1 C24_1 -162.0(14) . . . . ? C21_1 N22_1 C23_1 C35_1 172.3(13) . . . . ? Zn1_1 N22_1 C23_1 C35_1 15.2(18) . . . . ? N22_1 C23_1 C24_1 C25_1 7(3) . . . . ? C35_1 C23_1 C24_1 C25_1 -170.3(14) . . . . ? C23_1 C24_1 C25_1 C26_1 -4(3) . . . . ? C24_1 C25_1 C26_1 C27_1 -178.2(16) . . . . ? C24_1 C25_1 C26_1 C21_1 0(3) . . . . ? C34_1 C21_1 C26_1 C25_1 -169.8(16) . . . . ? N22_1 C21_1 C26_1 C25_1 3(2) . . . . ? C34_1 C21_1 C26_1 C27_1 8(2) . . . . ? N22_1 C21_1 C26_1 C27_1 -179.1(13) . . . . ? C25_1 C26_1 C27_1 C28_1 179.1(19) . . . . ? C21_1 C26_1 C27_1 C28_1 1(2) . . . . ? C26_1 C27_1 C28_1 C29_1 -5(3) . . . . ? C27_1 C28_1 C29_1 C30_1 -173.7(17) . . . . ? C27_1 C28_1 C29_1 C34_1 0(3) . . . . ? C28_1 C29_1 C30_1 C31_1 174.2(17) . . . . ? C34_1 C29_1 C30_1 C31_1 0(2) . . . . ? C29_1 C30_1 C31_1 C32_1 -6(3) . . . . ? C30_1 C31_1 C32_1 C33_1 7(2) . . . . ? C31_1 C32_1 C33_1 C34_1 -2(2) . . . . ? C32_1 C33_1 C34_1 C21_1 179.6(14) . . . . ? C32_1 C33_1 C34_1 C29_1 -4(2) . . . . ? N22_1 C21_1 C34_1 C33_1 -7(2) . . . . ? C26_1 C21_1 C34_1 C33_1 164.7(16) . . . . ? N22_1 C21_1 C34_1 C29_1 175.7(13) . . . . ? C26_1 C21_1 C34_1 C29_1 -12(2) . . . . ? C30_1 C29_1 C34_1 C33_1 5(2) . . . . ? C28_1 C29_1 C34_1 C33_1 -169.7(16) . . . . ? C30_1 C29_1 C34_1 C21_1 -178.2(14) . . . . ? C28_1 C29_1 C34_1 C21_1 8(2) . . . . ? N22_1 C23_1 C35_1 N35_1 -18(2) . . . . ? C24_1 C23_1 C35_1 N35_1 159.8(14) . . . . ? C23_1 C35_1 N35_1 C11_1 -178.2(12) . . . . ? C23_1 C35_1 N35_1 Zn1_1 9.0(16) . . . . ? C12_1 C11_1 N35_1 C35_1 123.7(13) . . . . ? C16_1 C11_1 N35_1 C35_1 -108.6(15) . . . . ? C12_1 C11_1 N35_1 Zn1_1 -64.2(13) . . . . ? C16_1 C11_1 N35_1 Zn1_1 63.4(15) . . . . ? N22_1 Zn1_1 N35_1 C35_1 -1.1(10) . . . . ? Cl12_1 Zn1_1 N35_1 C35_1 -107.8(10) . . . . ? Cl11_1 Zn1_1 N35_1 C35_1 117.5(10) . . . . ? N22_1 Zn1_1 N35_1 C11_1 -173.7(11) . . . . ? Cl12_1 Zn1_1 N35_1 C11_1 79.6(10) . . . . ? Cl11_1 Zn1_1 N35_1 C11_1 -55.2(11) . . . . ? C46_1 C41_1 N42_1 C43_1 3(2) . . . . ? C54_1 C41_1 N42_1 C43_1 178.9(13) . . . . ? C46_1 C41_1 N42_1 Zn2_1 174.2(12) . . . . ? C54_1 C41_1 N42_1 Zn2_1 -10(2) . . . . ? N55_1 Zn2_1 N42_1 C43_1 -8.2(10) . . . . ? Cl13_1 Zn2_1 N42_1 C43_1 -117.3(10) . . . . ? Cl14_1 Zn2_1 N42_1 C43_1 104.5(10) . . . . ? N55_1 Zn2_1 N42_1 C41_1 179.8(15) . . . . ? Cl13_1 Zn2_1 N42_1 C41_1 70.8(15) . . . . ? Cl14_1 Zn2_1 N42_1 C41_1 -67.5(15) . . . . ? C41_1 N42_1 C43_1 C44_1 0(2) . . . . ? Zn2_1 N42_1 C43_1 C44_1 -174.2(16) . . . . ? C41_1 N42_1 C43_1 C55_1 -177.3(13) . . . . ? Zn2_1 N42_1 C43_1 C55_1 8.8(18) . . . . ? N42_1 C43_1 C44_1 C45_1 1(3) . . . . ? C55_1 C43_1 C44_1 C45_1 178.7(15) . . . . ? C43_1 C44_1 C45_1 C46_1 -5(3) . . . . ? C44_1 C45_1 C46_1 C41_1 8(3) . . . . ? C44_1 C45_1 C46_1 C47_1 -175.8(17) . . . . ? N42_1 C41_1 C46_1 C45_1 -7(3) . . . . ? C54_1 C41_1 C46_1 C45_1 177.4(16) . . . . ? N42_1 C41_1 C46_1 C47_1 177.1(14) . . . . ? C54_1 C41_1 C46_1 C47_1 1(2) . . . . ? C45_1 C46_1 C47_1 C48_1 176.1(18) . . . . ? C41_1 C46_1 C47_1 C48_1 -8(3) . . . . ? C46_1 C47_1 C48_1 C49_1 8(3) . . . . ? C47_1 C48_1 C49_1 C50_1 175.7(17) . . . . ? C47_1 C48_1 C49_1 C54_1 -1(2) . . . . ? C54_1 C49_1 C50_1 C51_1 3(3) . . . . ? C48_1 C49_1 C50_1 C51_1 -173.6(16) . . . . ? C49_1 C50_1 C51_1 C52_1 -3(3) . . . . ? C50_1 C51_1 C52_1 C53_1 0(2) . . . . ? C51_1 C52_1 C53_1 C54_1 1(2) . . . . ? C52_1 C53_1 C54_1 C49_1 -1(2) . . . . ? C52_1 C53_1 C54_1 C41_1 179.8(15) . . . . ? C50_1 C49_1 C54_1 C53_1 -1(2) . . . . ? C48_1 C49_1 C54_1 C53_1 175.8(13) . . . . ? C50_1 C49_1 C54_1 C41_1 178.0(15) . . . . ? C48_1 C49_1 C54_1 C41_1 -5(2) . . . . ? C46_1 C41_1 C54_1 C53_1 -175.7(15) . . . . ? N42_1 C41_1 C54_1 C53_1 8(2) . . . . ? C46_1 C41_1 C54_1 C49_1 5(2) . . . . ? N42_1 C41_1 C54_1 C49_1 -171.1(13) . . . . ? N42_1 C43_1 C55_1 N55_1 -4(2) . . . . ? C44_1 C43_1 C55_1 N55_1 179.0(16) . . . . ? C43_1 C55_1 N55_1 C12_1 171.5(12) . . . . ? C43_1 C55_1 N55_1 Zn2_1 -4.0(17) . . . . ? C13_1 C12_1 N55_1 C55_1 -100.8(16) . . . . ? C11_1 C12_1 N55_1 C55_1 133.7(14) . . . . ? C13_1 C12_1 N55_1 Zn2_1 73.7(15) . . . . ? C11_1 C12_1 N55_1 Zn2_1 -51.7(14) . . . . ? N42_1 Zn2_1 N55_1 C55_1 6.6(10) . . . . ? Cl13_1 Zn2_1 N55_1 C55_1 121.7(10) . . . . ? Cl14_1 Zn2_1 N55_1 C55_1 -95.6(11) . . . . ? N42_1 Zn2_1 N55_1 C12_1 -168.4(12) . . . . ? Cl13_1 Zn2_1 N55_1 C12_1 -53.3(12) . . . . ? Cl14_1 Zn2_1 N55_1 C12_1 89.4(11) . . . . ? C16_2 C11_2 C12_2 N55_2 173.4(11) . . . . ? N35_2 C11_2 C12_2 N55_2 -59.9(14) . . . . ? C16_2 C11_2 C12_2 C13_2 51.2(15) . . . . ? N35_2 C11_2 C12_2 C13_2 178.0(11) . . . . ? N55_2 C12_2 C13_2 C14_2 -176.5(11) . . . . ? C11_2 C12_2 C13_2 C14_2 -51.9(16) . . . . ? C12_2 C13_2 C14_2 C15_2 54.4(15) . . . . ? C13_2 C14_2 C15_2 C16_2 -54.4(16) . . . . ? N35_2 C11_2 C16_2 C15_2 -176.3(13) . . . . ? C12_2 C11_2 C16_2 C15_2 -52.1(17) . . . . ? C14_2 C15_2 C16_2 C11_2 53.9(19) . . . . ? C26_2 C21_2 N22_2 C23_2 1.0(18) . . . . ? C34_2 C21_2 N22_2 C23_2 -178.4(11) . . . . ? C26_2 C21_2 N22_2 Zn3_2 -167.9(10) . . . . ? C34_2 C21_2 N22_2 Zn3_2 12.7(18) . . . . ? N35_2 Zn3_2 N22_2 C21_2 176.0(12) . . . . ? Cl21_2 Zn3_2 N22_2 C21_2 56.7(12) . . . . ? Cl22_2 Zn3_2 N22_2 C21_2 -76.1(12) . . . . ? N35_2 Zn3_2 N22_2 C23_2 6.5(8) . . . . ? Cl21_2 Zn3_2 N22_2 C23_2 -112.9(8) . . . . ? Cl22_2 Zn3_2 N22_2 C23_2 114.3(8) . . . . ? C21_2 N22_2 C23_2 C35_2 -178.4(12) . . . . ? Zn3_2 N22_2 C23_2 C35_2 -6.6(14) . . . . ? C21_2 N22_2 C23_2 C24_2 0.9(18) . . . . ? Zn3_2 N22_2 C23_2 C24_2 172.6(11) . . . . ? N22_2 C23_2 C24_2 C25_2 -4(2) . . . . ? C35_2 C23_2 C24_2 C25_2 175.4(14) . . . . ? C23_2 C24_2 C25_2 C26_2 5(2) . . . . ? C24_2 C25_2 C26_2 C27_2 -173.9(15) . . . . ? C24_2 C25_2 C26_2 C21_2 -3(2) . . . . ? N22_2 C21_2 C26_2 C27_2 171.1(13) . . . . ? C34_2 C21_2 C26_2 C27_2 -9(2) . . . . ? N22_2 C21_2 C26_2 C25_2 0(2) . . . . ? C34_2 C21_2 C26_2 C25_2 179.3(13) . . . . ? C25_2 C26_2 C27_2 C28_2 174.2(17) . . . . ? C21_2 C26_2 C27_2 C28_2 3(2) . . . . ? C26_2 C27_2 C28_2 C29_2 5(3) . . . . ? C27_2 C28_2 C29_2 C34_2 -6(3) . . . . ? C27_2 C28_2 C29_2 C30_2 170.1(17) . . . . ? C34_2 C29_2 C30_2 C31_2 0(3) . . . . ? C28_2 C29_2 C30_2 C31_2 -176.7(17) . . . . ? C29_2 C30_2 C31_2 C32_2 2(3) . . . . ? C30_2 C31_2 C32_2 C33_2 -1(2) . . . . ? C31_2 C32_2 C33_2 C34_2 -3(2) . . . . ? C32_2 C33_2 C34_2 C29_2 5(2) . . . . ? C32_2 C33_2 C34_2 C21_2 177.6(13) . . . . ? C28_2 C29_2 C34_2 C33_2 173.4(16) . . . . ? C30_2 C29_2 C34_2 C33_2 -3(2) . . . . ? C28_2 C29_2 C34_2 C21_2 0(2) . . . . ? C30_2 C29_2 C34_2 C21_2 -176.3(14) . . . . ? N22_2 C21_2 C34_2 C33_2 14(2) . . . . ? C26_2 C21_2 C34_2 C33_2 -165.2(14) . . . . ? N22_2 C21_2 C34_2 C29_2 -172.8(13) . . . . ? C26_2 C21_2 C34_2 C29_2 7.8(19) . . . . ? N22_2 C23_2 C35_2 N35_2 3(2) . . . . ? C24_2 C23_2 C35_2 N35_2 -176.8(14) . . . . ? C23_2 C35_2 N35_2 C11_2 178.1(12) . . . . ? C23_2 C35_2 N35_2 Zn3_2 3.4(18) . . . . ? C16_2 C11_2 N35_2 C35_2 -115.7(15) . . . . ? C12_2 C11_2 N35_2 C35_2 116.5(14) . . . . ? C16_2 C11_2 N35_2 Zn3_2 58.2(15) . . . . ? C12_2 C11_2 N35_2 Zn3_2 -69.7(12) . . . . ? N22_2 Zn3_2 N35_2 C35_2 -5.4(10) . . . . ? Cl21_2 Zn3_2 N35_2 C35_2 103.6(9) . . . . ? Cl22_2 Zn3_2 N35_2 C35_2 -125.1(9) . . . . ? N22_2 Zn3_2 N35_2 C11_2 -179.8(10) . . . . ? Cl21_2 Zn3_2 N35_2 C11_2 -70.9(10) . . . . ? Cl22_2 Zn3_2 N35_2 C11_2 60.4(10) . . . . ? C54_2 C41_2 N42_2 C43_2 173.7(14) . . . . ? C46_2 C41_2 N42_2 C43_2 -6(2) . . . . ? C54_2 C41_2 N42_2 Zn4_2 -26(2) . . . . ? C46_2 C41_2 N42_2 Zn4_2 154.4(11) . . . . ? N55_2 Zn4_2 N42_2 C43_2 -6.6(10) . . . . ? Cl23_2 Zn4_2 N42_2 C43_2 -116.1(9) . . . . ? Cl24_2 Zn4_2 N42_2 C43_2 108.4(10) . . . . ? N55_2 Zn4_2 N42_2 C41_2 -168.6(13) . . . . ? Cl23_2 Zn4_2 N42_2 C41_2 81.9(13) . . . . ? Cl24_2 Zn4_2 N42_2 C41_2 -53.6(12) . . . . ? C41_2 N42_2 C43_2 C44_2 2(2) . . . . ? Zn4_2 N42_2 C43_2 C44_2 -163.0(14) . . . . ? C41_2 N42_2 C43_2 C55_2 172.5(13) . . . . ? Zn4_2 N42_2 C43_2 C55_2 8.0(17) . . . . ? N42_2 C43_2 C44_2 C45_2 1(3) . . . . ? C55_2 C43_2 C44_2 C45_2 -169.0(15) . . . . ? C43_2 C44_2 C45_2 C46_2 1(3) . . . . ? C44_2 C45_2 C46_2 C47_2 178.1(15) . . . . ? C44_2 C45_2 C46_2 C41_2 -5(2) . . . . ? C54_2 C41_2 C46_2 C45_2 -171.8(14) . . . . ? N42_2 C41_2 C46_2 C45_2 8(2) . . . . ? C54_2 C41_2 C46_2 C47_2 5(2) . . . . ? N42_2 C41_2 C46_2 C47_2 -175.5(13) . . . . ? C45_2 C46_2 C47_2 C48_2 176.3(16) . . . . ? C41_2 C46_2 C47_2 C48_2 0(2) . . . . ? C46_2 C47_2 C48_2 C49_2 -4(3) . . . . ? C47_2 C48_2 C49_2 C54_2 3(3) . . . . ? C47_2 C48_2 C49_2 C50_2 -178.9(18) . . . . ? C54_2 C49_2 C50_2 C51_2 -12(3) . . . . ? C48_2 C49_2 C50_2 C51_2 170.5(19) . . . . ? C49_2 C50_2 C51_2 C52_2 8(3) . . . . ? C50_2 C51_2 C52_2 C53_2 0(3) . . . . ? C51_2 C52_2 C53_2 C54_2 -3(3) . . . . ? N42_2 C41_2 C54_2 C49_2 175.0(13) . . . . ? C46_2 C41_2 C54_2 C49_2 -5(2) . . . . ? N42_2 C41_2 C54_2 C53_2 -9(2) . . . . ? C46_2 C41_2 C54_2 C53_2 170.8(14) . . . . ? C48_2 C49_2 C54_2 C41_2 1(2) . . . . ? C50_2 C49_2 C54_2 C41_2 -176.5(17) . . . . ? C48_2 C49_2 C54_2 C53_2 -175.2(15) . . . . ? C50_2 C49_2 C54_2 C53_2 7(2) . . . . ? C52_2 C53_2 C54_2 C41_2 -176.1(15) . . . . ? C52_2 C53_2 C54_2 C49_2 0(2) . . . . ? C44_2 C43_2 C55_2 N55_2 165.4(18) . . . . ? N42_2 C43_2 C55_2 N55_2 -5(2) . . . . ? C43_2 C55_2 N55_2 C12_2 176.2(14) . . . . ? C43_2 C55_2 N55_2 Zn4_2 -1(2) . . . . ? C11_2 C12_2 N55_2 C55_2 125.1(15) . . . . ? C13_2 C12_2 N55_2 C55_2 -112.2(15) . . . . ? C11_2 C12_2 N55_2 Zn4_2 -58.4(15) . . . . ? C13_2 C12_2 N55_2 Zn4_2 64.3(16) . . . . ? N42_2 Zn4_2 N55_2 C55_2 4.2(11) . . . . ? Cl23_2 Zn4_2 N55_2 C55_2 128.9(11) . . . . ? Cl24_2 Zn4_2 N55_2 C55_2 -96.6(11) . . . . ? N42_2 Zn4_2 N55_2 C12_2 -172.5(13) . . . . ? Cl23_2 Zn4_2 N55_2 C12_2 -47.9(13) . . . . ? Cl24_2 Zn4_2 N55_2 C12_2 86.7(12) . . . . ? _diffrn_measured_fraction_theta_max 0.894 _diffrn_reflns_theta_full 28.35 _diffrn_measured_fraction_theta_full 0.894 _refine_diff_density_max 1.752 _refine_diff_density_min -1.140 _refine_diff_density_rms 0.206 #===END data_al0305m _database_code_depnum_ccdc_archive 'CCDC 651657' _audit_creation_method SHELXL-97 _chemical_name_systematic ; AL-3-163 ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C74 H70 Cl4 N4 Zn2' _chemical_formula_sum 'C74 H70 Cl4 N4 Zn2' _chemical_formula_weight 1287.88 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' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 17.5549(10) _cell_length_b 11.7013(7) _cell_length_c 17.5582(11) _cell_angle_alpha 90.00 _cell_angle_beta 116.636(3) _cell_angle_gamma 90.00 _cell_volume 3223.9(3) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 4085 _cell_measurement_theta_min 2.2 _cell_measurement_theta_max 25.0 _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.327 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1340 _exptl_absorpt_coefficient_mu 0.956 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 P4' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 24032 _diffrn_reflns_av_R_equivalents 0.0550 _diffrn_reflns_av_sigmaI/netI 0.0744 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.21 _diffrn_reflns_theta_max 28.22 _reflns_number_total 12541 _reflns_number_gt 9556 _reflns_threshold_expression >2sigma(I) _reflns_Friedel_coverage 0.617 _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _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^)+(0.0350P)^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 mixed _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 0.003(7) _refine_ls_number_reflns 12541 _refine_ls_number_parameters 757 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0535 _refine_ls_R_factor_gt 0.0360 _refine_ls_wR_factor_ref 0.0806 _refine_ls_wR_factor_gt 0.0761 _refine_ls_goodness_of_fit_ref 0.903 _refine_ls_restrained_S_all 0.903 _refine_ls_shift/su_max 0.001 _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 C61 C 0.4923(2) 0.5601(3) -0.2074(2) 0.0413(8) Uani 1 1 d . . . C62 C 0.4966(3) 0.5035(3) -0.1355(3) 0.0473(10) Uani 1 1 d . . . H62 H 0.4465 0.4935 -0.1283 0.057 Uiso 1 1 calc R . . C63 C 0.5726(3) 0.4627(3) -0.0758(3) 0.0542(12) Uani 1 1 d . . . H63 H 0.5748 0.4233 -0.0275 0.065 Uiso 1 1 calc R . . C64 C 0.6455(3) 0.4773(4) -0.0841(3) 0.0539(11) Uani 1 1 d . . . H64 H 0.6980 0.4477 -0.0422 0.065 Uiso 1 1 calc R . . C65 C 0.6426(3) 0.5347(4) -0.1526(3) 0.0567(12) Uani 1 1 d . . . H65 H 0.6934 0.5469 -0.1581 0.068 Uiso 1 1 calc R . . C66 C 0.5667(2) 0.5750(3) -0.2137(2) 0.0465(9) Uani 1 1 d . . . H66 H 0.5654 0.6142 -0.2616 0.056 Uiso 1 1 calc R . . C67 C 0.4098(3) 0.6004(3) -0.2771(3) 0.0630(13) Uani 1 1 d . . . H67A H 0.3635 0.5838 -0.2621 0.094 Uiso 1 1 calc R . . H67B H 0.3991 0.5609 -0.3302 0.094 Uiso 1 1 calc R . . H67C H 0.4128 0.6830 -0.2848 0.094 Uiso 1 1 calc R . . C71 C 0.8984(4) 0.1339(9) -0.0363(4) 0.110(2) Uani 1 1 d . . . C72 C 0.9328(4) 0.0865(7) -0.0903(4) 0.115(3) Uani 1 1 d . . . H72 H 0.9334 0.0066 -0.0995 0.138 Uiso 1 1 calc R . . C73 C 0.9649(4) 0.1641(10) -0.1275(5) 0.128(4) Uani 1 1 d . . . H73 H 0.9900 0.1378 -0.1622 0.154 Uiso 1 1 calc R . . C74 C 0.9608(4) 0.2774(10) -0.1150(5) 0.138(4) Uani 1 1 d . . . H74 H 0.9826 0.3282 -0.1427 0.166 Uiso 1 1 calc R . . C75 C 0.9275(5) 0.3237(9) -0.0652(5) 0.138(3) Uani 1 1 d . . . H75 H 0.9249 0.4038 -0.0577 0.165 Uiso 1 1 calc R . . C76 C 0.9000(4) 0.2501(7) -0.0293(4) 0.098(2) Uani 1 1 d . . . H76 H 0.8778 0.2805 0.0068 0.118 Uiso 1 1 calc R . . C77 C 0.8704(6) 0.0531(9) 0.0004(6) 0.202(5) Uani 1 1 d . . . H77A H 0.8801 -0.0229 -0.0170 0.303 Uiso 1 1 calc R . . H77B H 0.8093 0.0638 -0.0178 0.303 Uiso 1 1 calc R . . H77C H 0.9014 0.0599 0.0625 0.303 Uiso 1 1 calc R . . C81 C 0.9257(3) 0.2350(4) 0.6049(3) 0.0630(12) Uani 1 1 d . . . C82 C 0.9045(4) 0.3197(5) 0.6498(3) 0.0822(15) Uani 1 1 d . . . H82 H 0.9447 0.3426 0.7052 0.099 Uiso 1 1 calc R . . C83 C 0.8250(5) 0.3680(6) 0.6118(5) 0.102(2) Uani 1 1 d . . . H83 H 0.8099 0.4249 0.6412 0.123 Uiso 1 1 calc R . . C84 C 0.7690(4) 0.3361(6) 0.5344(5) 0.100(2) Uani 1 1 d . . . H84 H 0.7140 0.3700 0.5098 0.120 Uiso 1 1 calc R . . C85 C 0.7885(4) 0.2540(5) 0.4877(4) 0.0857(17) Uani 1 1 d . . . H85 H 0.7481 0.2326 0.4319 0.103 Uiso 1 1 calc R . . C86 C 0.8670(3) 0.2063(4) 0.5250(3) 0.0652(13) Uani 1 1 d . . . H86 H 0.8815 0.1507 0.4943 0.078 Uiso 1 1 calc R . . C87 C 1.0096(4) 0.1820(5) 0.6472(4) 0.101(2) Uani 1 1 d . . . H87A H 1.0417 0.2162 0.7037 0.152 Uiso 1 1 calc R . . H87B H 1.0403 0.1943 0.6131 0.152 Uiso 1 1 calc R . . H87C H 1.0031 0.0998 0.6533 0.152 Uiso 1 1 calc R . . C91 C 0.7367(3) 0.7940(5) -0.1871(3) 0.0754(15) Uani 1 1 d . . . C92 C 0.7171(3) 0.7411(6) -0.2645(4) 0.0827(18) Uani 1 1 d . . . H92 H 0.6706 0.7688 -0.3146 0.099 Uiso 1 1 calc R . . C93 C 0.7636(4) 0.6489(6) -0.2708(4) 0.0889(18) Uani 1 1 d . . . H93 H 0.7484 0.6131 -0.3242 0.107 Uiso 1 1 calc R . . C94 C 0.8312(4) 0.6106(6) -0.1997(5) 0.095(2) Uani 1 1 d . . . H94 H 0.8641 0.5483 -0.2034 0.114 Uiso 1 1 calc R . . C95 C 0.8520(4) 0.6613(7) -0.1228(4) 0.095(2) Uani 1 1 d . . . H95 H 0.8989 0.6330 -0.0732 0.114 Uiso 1 1 calc R . . C96 C 0.8060(4) 0.7531(5) -0.1160(3) 0.0844(17) Uani 1 1 d . . . H96 H 0.8220 0.7882 -0.0622 0.101 Uiso 1 1 calc R . . C97 C 0.6846(5) 0.8901(6) -0.1800(4) 0.128(3) Uani 1 1 d . . . H97A H 0.6388 0.9080 -0.2365 0.191 Uiso 1 1 calc R . . H97B H 0.7209 0.9575 -0.1568 0.191 Uiso 1 1 calc R . . H97C H 0.6599 0.8679 -0.1420 0.191 Uiso 1 1 calc R . . Zn1 Zn 0.56628(2) 0.56184(3) 0.36670(2) 0.02727(9) Uani 1 1 d . . . Zn2 Zn 0.80887(2) 0.31405(3) 0.23596(2) 0.02791(9) Uani 1 1 d . . . Cl1 Cl 0.56716(8) 0.38452(8) 0.33219(7) 0.0571(3) Uani 1 1 d . . . Cl2 Cl 0.67650(5) 0.64245(8) 0.47365(5) 0.0421(2) Uani 1 1 d . . . Cl3 Cl 0.80730(7) 0.13761(8) 0.27878(8) 0.0558(3) Uani 1 1 d . . . Cl4 Cl 0.80159(6) 0.34389(9) 0.11002(6) 0.0508(3) Uani 1 1 d . . . C01 C 0.63753(18) 0.6488(2) 0.19692(19) 0.0222(6) Uani 1 1 d . . . C02 C 0.61310(19) 0.7154(2) 0.24634(18) 0.0231(7) Uani 1 1 d . . . N02 N 0.54977(15) 0.6751(2) 0.27058(15) 0.0223(5) Uani 1 1 d . . . C03 C 0.65128(18) 0.8223(3) 0.27803(18) 0.0255(6) Uani 1 1 d . . . H03 H 0.6335 0.8667 0.3125 0.031 Uiso 1 1 calc R . . C04 C 0.71311(19) 0.8610(3) 0.2591(2) 0.0282(7) Uani 1 1 d . . . H04 H 0.7398 0.9321 0.2817 0.034 Uiso 1 1 calc R . . C05 C 0.73856(18) 0.7982(3) 0.20690(18) 0.0258(7) Uani 1 1 d . . . C06 C 0.8015(2) 0.8402(3) 0.1836(2) 0.0337(8) Uani 1 1 d . . . H06 H 0.8281 0.9116 0.2056 0.040 Uiso 1 1 calc R . . C07 C 0.8240(2) 0.7810(3) 0.1311(2) 0.0412(9) Uani 1 1 d . . . H07 H 0.8651 0.8115 0.1155 0.049 Uiso 1 1 calc R . . C08 C 0.7869(2) 0.6742(3) 0.0994(2) 0.0403(9) Uani 1 1 d . . . H08 H 0.8040 0.6320 0.0635 0.048 Uiso 1 1 calc R . . C09 C 0.7257(2) 0.6305(3) 0.1202(2) 0.0324(7) Uani 1 1 d . . . H09 H 0.7002 0.5588 0.0975 0.039 Uiso 1 1 calc R . . C10 C 0.70057(19) 0.6907(3) 0.17479(19) 0.0244(7) Uani 1 1 d . . . N11 N 0.44452(16) 0.6208(2) 0.34191(16) 0.0256(6) Uani 1 1 d . . . C12 C 0.4197(2) 0.6979(3) 0.2795(2) 0.0288(7) Uani 1 1 d . . . C13 C 0.3385(2) 0.7446(3) 0.2403(3) 0.0442(9) Uani 1 1 d . . . H13 H 0.3245 0.8026 0.1984 0.053 Uiso 1 1 calc R . . C14 C 0.2792(2) 0.7043(4) 0.2640(3) 0.0523(11) Uani 1 1 d . . . H14 H 0.2225 0.7326 0.2367 0.063 Uiso 1 1 calc R . . C15 C 0.3008(2) 0.6231(3) 0.3272(2) 0.0400(9) Uani 1 1 d . . . C16 C 0.2399(3) 0.5802(4) 0.3508(3) 0.0563(11) Uani 1 1 d . . . H16 H 0.1828 0.6069 0.3229 0.068 Uiso 1 1 calc R . . C17 C 0.2621(3) 0.5014(4) 0.4129(3) 0.0593(12) Uani 1 1 d . . . H17 H 0.2202 0.4711 0.4275 0.071 Uiso 1 1 calc R . . C18 C 0.3466(3) 0.4637(3) 0.4560(3) 0.0461(10) Uani 1 1 d . . . H18 H 0.3604 0.4088 0.5001 0.055 Uiso 1 1 calc R . . C19 C 0.4102(2) 0.5022(3) 0.4377(2) 0.0342(8) Uani 1 1 d . . . C20 C 0.3869(2) 0.5822(3) 0.3688(2) 0.0303(8) Uani 1 1 d . . . C21 C 0.4819(2) 0.7332(3) 0.2504(2) 0.0274(7) Uani 1 1 d . . . H21 H 0.4719 0.7998 0.2163 0.033 Uiso 1 1 calc R . . C22 C 0.4996(2) 0.4595(3) 0.4919(2) 0.0441(10) Uani 1 1 d . . . H22 H 0.5370 0.4916 0.4678 0.053 Uiso 1 1 calc R . . C23 C 0.5328(3) 0.5009(5) 0.5814(3) 0.0721(14) Uani 1 1 d . . . H23A H 0.5285 0.5844 0.5816 0.108 Uiso 1 1 calc R . . H23B H 0.5926 0.4781 0.6138 0.108 Uiso 1 1 calc R . . H23C H 0.4991 0.4675 0.6076 0.108 Uiso 1 1 calc R . . C24 C 0.5046(3) 0.3285(3) 0.4891(3) 0.0605(11) Uani 1 1 d . . . H24A H 0.4796 0.3030 0.4296 0.091 Uiso 1 1 calc R . . H24B H 0.4731 0.2947 0.5175 0.091 Uiso 1 1 calc R . . H24C H 0.5644 0.3044 0.5182 0.091 Uiso 1 1 calc R . . C31 C 0.59407(18) 0.5367(2) 0.16220(19) 0.0225(7) Uani 1 1 d . . . C32 C 0.63561(19) 0.4338(3) 0.18656(19) 0.0235(7) Uani 1 1 d . . . N32 N 0.72199(15) 0.4218(2) 0.24735(15) 0.0224(5) Uani 1 1 d . . . C33 C 0.59444(19) 0.3304(3) 0.14909(19) 0.0269(7) Uani 1 1 d . . . H33 H 0.6253 0.2606 0.1645 0.032 Uiso 1 1 calc R . . C34 C 0.51131(19) 0.3300(3) 0.09134(19) 0.0285(7) Uani 1 1 d . . . H34 H 0.4834 0.2594 0.0692 0.034 Uiso 1 1 calc R . . C35 C 0.46586(19) 0.4327(3) 0.06385(19) 0.0250(7) Uani 1 1 d . . . C36 C 0.3796(2) 0.4347(3) 0.0005(2) 0.0331(8) Uani 1 1 d . . . H36 H 0.3506 0.3648 -0.0218 0.040 Uiso 1 1 calc R . . C37 C 0.3382(2) 0.5354(3) -0.0286(2) 0.0384(9) Uani 1 1 d . . . H37 H 0.2805 0.5352 -0.0709 0.046 Uiso 1 1 calc R . . C38 C 0.3796(2) 0.6396(3) 0.0034(2) 0.0349(8) Uani 1 1 d . . . H38 H 0.3502 0.7096 -0.0176 0.042 Uiso 1 1 calc R . . C39 C 0.4623(2) 0.6403(3) 0.06468(19) 0.0283(7) Uani 1 1 d . . . H39 H 0.4900 0.7113 0.0856 0.034 Uiso 1 1 calc R . . C40 C 0.50756(18) 0.5372(3) 0.09780(19) 0.0240(7) Uani 1 1 d . . . N41 N 0.89215(15) 0.3982(2) 0.34926(15) 0.0229(6) Uani 1 1 d . . . C42 C 0.84507(19) 0.4609(3) 0.3761(2) 0.0258(7) Uani 1 1 d . . . C43 C 0.8768(2) 0.5066(3) 0.4580(2) 0.0357(8) Uani 1 1 d . . . H43 H 0.8416 0.5517 0.4743 0.043 Uiso 1 1 calc R . . C44 C 0.9586(2) 0.4852(3) 0.5135(2) 0.0385(9) Uani 1 1 d . . . H44 H 0.9815 0.5158 0.5695 0.046 Uiso 1 1 calc R . . C45 C 1.0100(2) 0.4184(3) 0.4894(2) 0.0330(8) Uani 1 1 d . . . C46 C 1.0942(2) 0.3916(3) 0.5469(2) 0.0407(9) Uani 1 1 d . . . H46 H 1.1172 0.4193 0.6038 0.049 Uiso 1 1 calc R . . C47 C 1.1428(2) 0.3275(3) 0.5227(2) 0.0433(9) Uani 1 1 d . . . H47 H 1.1989 0.3068 0.5629 0.052 Uiso 1 1 calc R . . C48 C 1.1104(2) 0.2906(3) 0.4374(2) 0.0356(8) Uani 1 1 d . . . H48 H 1.1462 0.2467 0.4211 0.043 Uiso 1 1 calc R . . C49 C 1.02943(18) 0.3156(3) 0.37709(19) 0.0294(7) Uani 1 1 d . . . C50 C 0.97549(19) 0.3772(3) 0.40413(19) 0.0249(7) Uani 1 1 d . . . C51 C 0.75510(19) 0.4766(3) 0.3171(2) 0.0264(7) Uani 1 1 d . . . H51 H 0.7213 0.5279 0.3311 0.032 Uiso 1 1 calc R . . C52 C 1.0041(2) 0.2829(3) 0.2855(2) 0.0376(9) Uani 1 1 d . . . H52 H 0.9422 0.3012 0.2519 0.045 Uiso 1 1 calc R . . C53 C 1.0147(3) 0.1551(4) 0.2741(3) 0.0611(12) Uani 1 1 d . . . H53A H 0.9827 0.1109 0.2976 0.092 Uiso 1 1 calc R . . H53B H 1.0752 0.1347 0.3041 0.092 Uiso 1 1 calc R . . H53C H 0.9930 0.1377 0.2134 0.092 Uiso 1 1 calc R . . C54 C 1.0521(3) 0.3550(4) 0.2496(3) 0.0658(13) Uani 1 1 d . . . H54A H 1.1133 0.3397 0.2814 0.099 Uiso 1 1 calc R . . H54B H 1.0413 0.4361 0.2548 0.099 Uiso 1 1 calc R . . H54C H 1.0328 0.3359 0.1894 0.099 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 C61 0.049(2) 0.0300(17) 0.047(2) -0.0053(18) 0.0232(19) -0.0072(18) C62 0.066(3) 0.038(2) 0.055(3) -0.0164(19) 0.041(2) -0.016(2) C63 0.091(4) 0.040(2) 0.035(2) -0.0101(17) 0.031(3) -0.019(2) C64 0.060(3) 0.053(2) 0.036(2) -0.0060(18) 0.011(2) -0.007(2) C65 0.046(3) 0.078(3) 0.050(3) -0.013(2) 0.025(2) -0.021(2) C66 0.052(2) 0.055(2) 0.036(2) 0.0007(18) 0.0224(19) -0.013(2) C67 0.069(3) 0.034(2) 0.088(3) -0.002(2) 0.037(3) -0.004(2) C71 0.077(4) 0.182(8) 0.068(4) 0.024(5) 0.032(3) -0.031(5) C72 0.087(5) 0.169(8) 0.095(5) -0.049(5) 0.045(4) 0.002(5) C73 0.056(4) 0.239(11) 0.092(5) -0.079(6) 0.035(4) -0.005(5) C74 0.071(4) 0.262(13) 0.085(5) -0.063(7) 0.039(4) -0.034(6) C75 0.116(6) 0.169(9) 0.097(6) 0.020(6) 0.020(5) -0.038(6) C76 0.096(5) 0.103(5) 0.094(5) -0.034(4) 0.040(4) 0.005(4) C77 0.155(8) 0.218(12) 0.212(11) 0.064(9) 0.063(8) -0.033(8) C81 0.054(3) 0.060(3) 0.073(3) 0.015(2) 0.027(3) 0.001(2) C82 0.125(5) 0.057(3) 0.072(3) -0.001(3) 0.051(3) -0.004(4) C83 0.130(6) 0.087(4) 0.118(6) 0.034(4) 0.081(5) 0.034(4) C84 0.082(4) 0.101(5) 0.130(6) 0.048(5) 0.059(5) 0.023(4) C85 0.070(4) 0.080(4) 0.104(5) 0.024(3) 0.035(4) -0.001(3) C86 0.076(4) 0.053(3) 0.068(3) -0.005(2) 0.032(3) -0.012(3) C87 0.086(4) 0.078(4) 0.124(5) 0.007(4) 0.032(4) -0.004(3) C91 0.080(4) 0.081(4) 0.061(3) 0.016(3) 0.028(3) -0.011(3) C92 0.054(3) 0.115(5) 0.070(4) 0.031(3) 0.019(3) -0.018(3) C93 0.073(4) 0.128(5) 0.076(4) 0.009(4) 0.043(3) -0.020(4) C94 0.065(4) 0.127(6) 0.108(5) 0.025(4) 0.051(4) 0.003(3) C95 0.061(4) 0.132(6) 0.074(4) 0.028(4) 0.014(3) -0.019(4) C96 0.086(4) 0.086(4) 0.063(4) 0.009(3) 0.017(3) -0.017(3) C97 0.165(7) 0.100(5) 0.129(6) 0.033(4) 0.077(6) 0.035(5) Zn1 0.0277(2) 0.02588(18) 0.0300(2) 0.00368(16) 0.01452(17) 0.00426(16) Zn2 0.02215(19) 0.02696(18) 0.0331(2) -0.00790(16) 0.01099(16) -0.00013(16) Cl1 0.1004(9) 0.0268(5) 0.0657(7) 0.0026(4) 0.0566(7) 0.0105(5) Cl2 0.0284(5) 0.0573(5) 0.0354(5) -0.0003(4) 0.0096(4) -0.0032(4) Cl3 0.0525(6) 0.0251(4) 0.0985(8) -0.0039(5) 0.0417(6) -0.0078(4) Cl4 0.0416(5) 0.0791(8) 0.0290(5) -0.0048(4) 0.0133(4) 0.0168(5) C01 0.0170(16) 0.0233(15) 0.0246(16) -0.0016(12) 0.0079(13) -0.0001(12) C02 0.0203(16) 0.0232(15) 0.0224(16) 0.0017(12) 0.0066(14) 0.0028(12) N02 0.0227(14) 0.0242(13) 0.0206(13) -0.0033(10) 0.0103(12) -0.0031(11) C03 0.0278(16) 0.0214(15) 0.0277(16) -0.0035(13) 0.0129(13) -0.0007(14) C04 0.0235(17) 0.0228(15) 0.0290(18) 0.0000(13) 0.0035(15) -0.0024(13) C05 0.0176(15) 0.0277(17) 0.0266(16) 0.0063(13) 0.0050(13) 0.0015(13) C06 0.0244(17) 0.0329(19) 0.037(2) 0.0035(14) 0.0081(15) -0.0079(13) C07 0.033(2) 0.049(2) 0.047(2) 0.0042(17) 0.0225(18) -0.0090(16) C08 0.040(2) 0.046(2) 0.046(2) -0.0082(16) 0.0288(19) -0.0050(17) C09 0.035(2) 0.0349(18) 0.0355(19) -0.0024(15) 0.0228(16) -0.0012(15) C10 0.0202(16) 0.0268(16) 0.0224(16) 0.0006(12) 0.0061(14) -0.0007(12) N11 0.0301(15) 0.0238(13) 0.0279(14) -0.0005(11) 0.0174(13) -0.0030(11) C12 0.0238(18) 0.0291(17) 0.0332(19) 0.0020(14) 0.0125(15) 0.0036(13) C13 0.034(2) 0.049(2) 0.056(3) 0.0166(18) 0.025(2) 0.0093(17) C14 0.033(2) 0.060(3) 0.071(3) 0.019(2) 0.029(2) 0.0163(19) C15 0.029(2) 0.049(2) 0.051(2) 0.0017(18) 0.0265(18) 0.0021(17) C16 0.041(2) 0.064(3) 0.078(3) 0.008(2) 0.039(2) 0.002(2) C17 0.055(3) 0.061(3) 0.087(4) 0.006(2) 0.054(3) -0.009(2) C18 0.054(3) 0.044(2) 0.054(3) 0.0060(18) 0.036(2) -0.0041(19) C19 0.041(2) 0.0327(18) 0.036(2) -0.0005(15) 0.0231(18) -0.0051(15) C20 0.0350(19) 0.0269(18) 0.0349(18) -0.0091(14) 0.0209(16) -0.0039(14) C21 0.0278(18) 0.0245(16) 0.0294(18) 0.0040(13) 0.0123(15) 0.0000(13) C22 0.044(2) 0.045(2) 0.044(2) 0.0133(17) 0.021(2) -0.0037(18) C23 0.077(4) 0.086(3) 0.047(3) 0.000(2) 0.022(3) -0.010(3) C24 0.067(3) 0.046(3) 0.079(3) 0.017(2) 0.042(2) 0.010(2) C31 0.0199(15) 0.0274(17) 0.0234(16) -0.0025(12) 0.0124(13) -0.0008(12) C32 0.0190(16) 0.0298(16) 0.0235(16) -0.0011(13) 0.0111(14) 0.0001(12) N32 0.0151(13) 0.0232(13) 0.0257(14) -0.0002(10) 0.0062(11) 0.0014(10) C33 0.0292(17) 0.0243(17) 0.0287(16) -0.0026(13) 0.0144(14) 0.0035(13) C34 0.0277(17) 0.0288(18) 0.0297(17) -0.0060(13) 0.0135(14) -0.0070(14) C35 0.0241(17) 0.0302(17) 0.0212(16) -0.0013(13) 0.0105(14) -0.0030(13) C36 0.0209(18) 0.039(2) 0.0326(19) -0.0034(15) 0.0056(15) -0.0076(15) C37 0.0227(18) 0.047(2) 0.034(2) -0.0008(15) 0.0031(15) 0.0014(15) C38 0.0289(19) 0.0366(19) 0.0338(19) 0.0064(15) 0.0091(16) 0.0069(15) C39 0.0289(19) 0.0306(17) 0.0241(17) -0.0002(14) 0.0108(15) -0.0010(14) C40 0.0177(15) 0.0326(18) 0.0213(15) 0.0002(12) 0.0084(13) 0.0003(12) N41 0.0196(14) 0.0213(13) 0.0252(14) 0.0002(10) 0.0077(12) -0.0032(10) C42 0.0221(17) 0.0268(16) 0.0268(18) -0.0024(13) 0.0096(14) -0.0006(13) C43 0.0273(19) 0.0413(19) 0.037(2) -0.0091(16) 0.0134(17) 0.0026(15) C44 0.036(2) 0.044(2) 0.0275(19) -0.0101(15) 0.0074(17) 0.0008(16) C45 0.030(2) 0.0337(19) 0.0302(19) 0.0010(14) 0.0093(16) -0.0028(15) C46 0.035(2) 0.051(2) 0.0281(19) -0.0056(16) 0.0064(17) -0.0023(17) C47 0.0242(18) 0.052(2) 0.040(2) 0.0051(18) 0.0028(16) 0.0016(18) C48 0.0269(18) 0.038(2) 0.041(2) 0.0033(15) 0.0138(16) 0.0060(15) C49 0.0217(16) 0.0344(16) 0.0308(17) 0.0024(15) 0.0105(14) -0.0015(15) C50 0.0212(17) 0.0243(15) 0.0276(17) 0.0024(13) 0.0094(14) -0.0015(12) C51 0.0245(17) 0.0246(15) 0.0299(18) -0.0026(13) 0.0121(15) 0.0035(13) C52 0.0214(17) 0.061(3) 0.0318(19) -0.0007(16) 0.0132(15) 0.0070(16) C53 0.069(3) 0.066(3) 0.056(3) -0.016(2) 0.034(2) 0.000(2) C54 0.078(3) 0.082(4) 0.049(3) 0.012(2) 0.039(3) 0.003(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 C61 C66 1.370(5) . ? C61 C62 1.398(5) . ? C61 C67 1.492(6) . ? C62 C63 1.361(6) . ? C63 C64 1.363(6) . ? C64 C65 1.359(6) . ? C65 C66 1.367(5) . ? C71 C77 1.355(10) . ? C71 C76 1.365(10) . ? C71 C72 1.443(9) . ? C72 C73 1.378(11) . ? C73 C74 1.351(12) . ? C74 C75 1.363(10) . ? C75 C76 1.282(9) . ? C81 C86 1.358(6) . ? C81 C82 1.416(7) . ? C81 C87 1.457(7) . ? C82 C83 1.371(8) . ? C83 C84 1.324(8) . ? C84 C85 1.402(8) . ? C85 C86 1.352(7) . ? C91 C96 1.381(7) . ? C91 C92 1.389(7) . ? C91 C97 1.489(8) . ? C92 C93 1.386(8) . ? C93 C94 1.356(8) . ? C94 C95 1.366(8) . ? C95 C96 1.382(8) . ? Zn1 N02 2.062(2) . ? Zn1 N11 2.098(3) . ? Zn1 Cl1 2.1635(10) . ? Zn1 Cl2 2.2140(10) . ? Zn2 N32 2.056(2) . ? Zn2 N41 2.111(2) . ? Zn2 Cl4 2.1852(10) . ? Zn2 Cl3 2.2017(10) . ? C01 C02 1.370(4) . ? C01 C10 1.415(4) . ? C01 C31 1.503(4) . ? C02 C03 1.410(4) . ? C02 N02 1.436(4) . ? N02 C21 1.276(4) . ? C03 C04 1.348(4) . ? C04 C05 1.396(4) . ? C05 C10 1.417(4) . ? C05 C06 1.428(4) . ? C06 C07 1.345(5) . ? C07 C08 1.403(5) . ? C08 C09 1.379(5) . ? C09 C10 1.411(4) . ? N11 C12 1.333(4) . ? N11 C20 1.370(4) . ? C12 C13 1.388(5) . ? C12 C21 1.457(4) . ? C13 C14 1.367(5) . ? C14 C15 1.379(5) . ? C15 C16 1.402(5) . ? C15 C20 1.435(5) . ? C16 C17 1.345(6) . ? C17 C18 1.401(6) . ? C18 C19 1.368(5) . ? C19 C20 1.437(5) . ? C19 C22 1.511(5) . ? C22 C23 1.491(6) . ? C22 C24 1.537(5) . ? C31 C32 1.374(4) . ? C31 C40 1.430(4) . ? C32 C33 1.411(4) . ? C32 N32 1.417(4) . ? N32 C51 1.270(4) . ? C33 C34 1.353(4) . ? C34 C35 1.404(4) . ? C35 C40 1.413(4) . ? C35 C36 1.421(4) . ? C36 C37 1.358(5) . ? C37 C38 1.402(5) . ? C38 C39 1.365(4) . ? C39 C40 1.417(4) . ? N41 C42 1.339(4) . ? N41 C50 1.366(4) . ? C42 C43 1.395(4) . ? C42 C51 1.461(4) . ? C43 C44 1.350(5) . ? C44 C45 1.395(5) . ? C45 C46 1.402(5) . ? C45 C50 1.424(4) . ? C46 C47 1.340(5) . ? C47 C48 1.411(5) . ? C48 C49 1.370(4) . ? C49 C50 1.430(4) . ? C49 C52 1.513(4) . ? C52 C54 1.516(5) . ? C52 C53 1.531(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 C66 C61 C62 117.7(4) . . ? C66 C61 C67 120.2(4) . . ? C62 C61 C67 122.1(4) . . ? C63 C62 C61 120.0(4) . . ? C62 C63 C64 121.1(4) . . ? C65 C64 C63 119.5(4) . . ? C64 C65 C66 120.1(4) . . ? C65 C66 C61 121.5(4) . . ? C77 C71 C76 130.5(9) . . ? C77 C71 C72 113.1(10) . . ? C76 C71 C72 116.4(6) . . ? C73 C72 C71 116.0(8) . . ? C74 C73 C72 120.5(7) . . ? C73 C74 C75 124.3(10) . . ? C76 C75 C74 114.3(10) . . ? C75 C76 C71 128.5(8) . . ? C86 C81 C82 118.7(5) . . ? C86 C81 C87 123.2(5) . . ? C82 C81 C87 118.2(5) . . ? C83 C82 C81 118.9(6) . . ? C84 C83 C82 120.6(6) . . ? C83 C84 C85 122.0(6) . . ? C86 C85 C84 117.5(6) . . ? C85 C86 C81 122.4(5) . . ? C96 C91 C92 117.4(6) . . ? C96 C91 C97 120.7(6) . . ? C92 C91 C97 121.8(5) . . ? C93 C92 C91 121.9(5) . . ? C94 C93 C92 119.1(6) . . ? C93 C94 C95 120.2(7) . . ? C94 C95 C96 121.0(6) . . ? C91 C96 C95 120.3(6) . . ? N02 Zn1 N11 82.10(10) . . ? N02 Zn1 Cl1 113.79(7) . . ? N11 Zn1 Cl1 113.06(7) . . ? N02 Zn1 Cl2 99.73(7) . . ? N11 Zn1 Cl2 117.24(7) . . ? Cl1 Zn1 Cl2 122.20(4) . . ? N32 Zn2 N41 81.54(10) . . ? N32 Zn2 Cl4 106.92(7) . . ? N41 Zn2 Cl4 125.50(7) . . ? N32 Zn2 Cl3 114.72(7) . . ? N41 Zn2 Cl3 103.00(7) . . ? Cl4 Zn2 Cl3 119.43(4) . . ? C02 C01 C10 118.9(3) . . ? C02 C01 C31 120.5(3) . . ? C10 C01 C31 120.5(3) . . ? C01 C02 C03 121.7(3) . . ? C01 C02 N02 120.3(3) . . ? C03 C02 N02 117.9(3) . . ? C21 N02 C02 119.6(3) . . ? C21 N02 Zn1 109.9(2) . . ? C02 N02 Zn1 127.59(19) . . ? C04 C03 C02 119.6(3) . . ? C03 C04 C05 121.0(3) . . ? C04 C05 C10 119.8(3) . . ? C04 C05 C06 121.6(3) . . ? C10 C05 C06 118.6(3) . . ? C07 C06 C05 121.4(3) . . ? C06 C07 C08 120.3(3) . . ? C09 C08 C07 120.2(3) . . ? C08 C09 C10 120.9(3) . . ? C09 C10 C01 122.4(3) . . ? C09 C10 C05 118.6(3) . . ? C01 C10 C05 119.0(3) . . ? C12 N11 C20 119.2(3) . . ? C12 N11 Zn1 108.7(2) . . ? C20 N11 Zn1 131.4(2) . . ? N11 C12 C13 123.9(3) . . ? N11 C12 C21 117.4(3) . . ? C13 C12 C21 118.7(3) . . ? C14 C13 C12 117.9(3) . . ? C13 C14 C15 120.6(4) . . ? C14 C15 C16 120.9(4) . . ? C14 C15 C20 119.2(3) . . ? C16 C15 C20 120.0(3) . . ? C17 C16 C15 120.2(4) . . ? C16 C17 C18 120.4(4) . . ? C19 C18 C17 123.2(4) . . ? C18 C19 C20 117.3(3) . . ? C18 C19 C22 118.1(3) . . ? C20 C19 C22 124.6(3) . . ? N11 C20 C15 119.1(3) . . ? N11 C20 C19 122.1(3) . . ? C15 C20 C19 118.9(3) . . ? N02 C21 C12 120.3(3) . . ? C23 C22 C19 111.1(4) . . ? C23 C22 C24 110.9(3) . . ? C19 C22 C24 111.6(3) . . ? C32 C31 C40 118.5(3) . . ? C32 C31 C01 122.5(3) . . ? C40 C31 C01 118.9(3) . . ? C31 C32 C33 121.1(3) . . ? C31 C32 N32 124.1(3) . . ? C33 C32 N32 114.7(3) . . ? C51 N32 C32 123.3(3) . . ? C51 N32 Zn2 111.4(2) . . ? C32 N32 Zn2 125.27(19) . . ? C34 C33 C32 120.5(3) . . ? C33 C34 C35 120.7(3) . . ? C34 C35 C40 119.3(3) . . ? C34 C35 C36 121.6(3) . . ? C40 C35 C36 119.0(3) . . ? C37 C36 C35 120.7(3) . . ? C36 C37 C38 120.7(3) . . ? C39 C38 C37 119.8(3) . . ? C38 C39 C40 121.4(3) . . ? C35 C40 C39 118.3(3) . . ? C35 C40 C31 119.7(3) . . ? C39 C40 C31 122.0(3) . . ? C42 N41 C50 119.1(3) . . ? C42 N41 Zn2 108.13(19) . . ? C50 N41 Zn2 130.6(2) . . ? N41 C42 C43 123.3(3) . . ? N41 C42 C51 117.5(3) . . ? C43 C42 C51 119.2(3) . . ? C44 C43 C42 118.5(3) . . ? C43 C44 C45 120.5(3) . . ? C44 C45 C46 121.5(3) . . ? C44 C45 C50 118.7(3) . . ? C46 C45 C50 119.7(3) . . ? C47 C46 C45 120.8(3) . . ? C46 C47 C48 119.8(3) . . ? C49 C48 C47 122.7(3) . . ? C48 C49 C50 117.6(3) . . ? C48 C49 C52 118.4(3) . . ? C50 C49 C52 123.9(3) . . ? N41 C50 C45 119.8(3) . . ? N41 C50 C49 121.1(3) . . ? C45 C50 C49 119.1(3) . . ? N32 C51 C42 120.1(3) . . ? C49 C52 C54 110.3(3) . . ? C49 C52 C53 113.0(3) . . ? C54 C52 C53 111.5(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 C66 C61 C62 C63 -1.7(5) . . . . ? C67 C61 C62 C63 176.4(4) . . . . ? C61 C62 C63 C64 0.9(6) . . . . ? C62 C63 C64 C65 0.7(6) . . . . ? C63 C64 C65 C66 -1.5(6) . . . . ? C64 C65 C66 C61 0.7(6) . . . . ? C62 C61 C66 C65 0.9(6) . . . . ? C67 C61 C66 C65 -177.2(4) . . . . ? C77 C71 C72 C73 -178.1(7) . . . . ? C76 C71 C72 C73 1.1(9) . . . . ? C71 C72 C73 C74 -2.0(10) . . . . ? C72 C73 C74 C75 1.2(12) . . . . ? C73 C74 C75 C76 0.5(11) . . . . ? C74 C75 C76 C71 -1.5(12) . . . . ? C77 C71 C76 C75 179.7(8) . . . . ? C72 C71 C76 C75 0.7(11) . . . . ? C86 C81 C82 C83 1.3(8) . . . . ? C87 C81 C82 C83 -178.2(5) . . . . ? C81 C82 C83 C84 -0.1(9) . . . . ? C82 C83 C84 C85 -1.1(10) . . . . ? C83 C84 C85 C86 0.9(9) . . . . ? C84 C85 C86 C81 0.3(8) . . . . ? C82 C81 C86 C85 -1.4(7) . . . . ? C87 C81 C86 C85 178.1(5) . . . . ? C96 C91 C92 C93 1.4(8) . . . . ? C97 C91 C92 C93 -177.6(5) . . . . ? C91 C92 C93 C94 -1.3(8) . . . . ? C92 C93 C94 C95 1.0(9) . . . . ? C93 C94 C95 C96 -1.0(9) . . . . ? C92 C91 C96 C95 -1.3(8) . . . . ? C97 C91 C96 C95 177.7(6) . . . . ? C94 C95 C96 C91 1.2(9) . . . . ? C10 C01 C02 C03 -2.3(4) . . . . ? C31 C01 C02 C03 -178.4(3) . . . . ? C10 C01 C02 N02 -179.5(3) . . . . ? C31 C01 C02 N02 4.4(4) . . . . ? C01 C02 N02 C21 -121.9(3) . . . . ? C03 C02 N02 C21 60.8(4) . . . . ? C01 C02 N02 Zn1 79.6(3) . . . . ? C03 C02 N02 Zn1 -97.7(3) . . . . ? N11 Zn1 N02 C21 7.3(2) . . . . ? Cl1 Zn1 N02 C21 119.1(2) . . . . ? Cl2 Zn1 N02 C21 -109.1(2) . . . . ? N11 Zn1 N02 C02 167.6(2) . . . . ? Cl1 Zn1 N02 C02 -80.6(2) . . . . ? Cl2 Zn1 N02 C02 51.2(2) . . . . ? C01 C02 C03 C04 0.4(4) . . . . ? N02 C02 C03 C04 177.6(3) . . . . ? C02 C03 C04 C05 1.6(4) . . . . ? C03 C04 C05 C10 -1.6(4) . . . . ? C03 C04 C05 C06 177.4(3) . . . . ? C04 C05 C06 C07 -178.0(3) . . . . ? C10 C05 C06 C07 1.1(5) . . . . ? C05 C06 C07 C08 -1.4(5) . . . . ? C06 C07 C08 C09 1.5(6) . . . . ? C07 C08 C09 C10 -1.3(5) . . . . ? C08 C09 C10 C01 179.5(3) . . . . ? C08 C09 C10 C05 1.0(5) . . . . ? C02 C01 C10 C09 -176.3(3) . . . . ? C31 C01 C10 C09 -0.2(4) . . . . ? C02 C01 C10 C05 2.2(4) . . . . ? C31 C01 C10 C05 178.3(3) . . . . ? C04 C05 C10 C09 178.2(3) . . . . ? C06 C05 C10 C09 -0.9(4) . . . . ? C04 C05 C10 C01 -0.3(4) . . . . ? C06 C05 C10 C01 -179.4(3) . . . . ? N02 Zn1 N11 C12 0.0(2) . . . . ? Cl1 Zn1 N11 C12 -112.58(19) . . . . ? Cl2 Zn1 N11 C12 96.9(2) . . . . ? N02 Zn1 N11 C20 169.2(3) . . . . ? Cl1 Zn1 N11 C20 56.7(3) . . . . ? Cl2 Zn1 N11 C20 -93.8(3) . . . . ? C20 N11 C12 C13 1.4(5) . . . . ? Zn1 N11 C12 C13 172.2(3) . . . . ? C20 N11 C12 C21 -177.5(3) . . . . ? Zn1 N11 C12 C21 -6.8(3) . . . . ? N11 C12 C13 C14 -3.7(6) . . . . ? C21 C12 C13 C14 175.2(3) . . . . ? C12 C13 C14 C15 2.4(6) . . . . ? C13 C14 C15 C16 -179.0(4) . . . . ? C13 C14 C15 C20 0.9(6) . . . . ? C14 C15 C16 C17 -179.7(4) . . . . ? C20 C15 C16 C17 0.5(6) . . . . ? C15 C16 C17 C18 1.7(7) . . . . ? C16 C17 C18 C19 -0.9(7) . . . . ? C17 C18 C19 C20 -2.1(6) . . . . ? C17 C18 C19 C22 176.9(4) . . . . ? C12 N11 C20 C15 2.0(4) . . . . ? Zn1 N11 C20 C15 -166.3(2) . . . . ? C12 N11 C20 C19 -177.8(3) . . . . ? Zn1 N11 C20 C19 13.9(4) . . . . ? C14 C15 C20 N11 -3.1(5) . . . . ? C16 C15 C20 N11 176.7(3) . . . . ? C14 C15 C20 C19 176.7(4) . . . . ? C16 C15 C20 C19 -3.5(5) . . . . ? C18 C19 C20 N11 -176.0(3) . . . . ? C22 C19 C20 N11 5.1(5) . . . . ? C18 C19 C20 C15 4.2(5) . . . . ? C22 C19 C20 C15 -174.7(3) . . . . ? C02 N02 C21 C12 -175.7(3) . . . . ? Zn1 N02 C21 C12 -13.6(4) . . . . ? N11 C12 C21 N02 14.7(4) . . . . ? C13 C12 C21 N02 -164.3(3) . . . . ? C18 C19 C22 C23 -65.9(4) . . . . ? C20 C19 C22 C23 113.0(4) . . . . ? C18 C19 C22 C24 58.4(5) . . . . ? C20 C19 C22 C24 -122.6(4) . . . . ? C02 C01 C31 C32 -114.6(3) . . . . ? C10 C01 C31 C32 69.4(4) . . . . ? C02 C01 C31 C40 69.1(4) . . . . ? C10 C01 C31 C40 -107.0(3) . . . . ? C40 C31 C32 C33 0.2(4) . . . . ? C01 C31 C32 C33 -176.2(3) . . . . ? C40 C31 C32 N32 177.8(3) . . . . ? C01 C31 C32 N32 1.4(5) . . . . ? C31 C32 N32 C51 43.6(4) . . . . ? C33 C32 N32 C51 -138.7(3) . . . . ? C31 C32 N32 Zn2 -137.3(3) . . . . ? C33 C32 N32 Zn2 40.4(3) . . . . ? N41 Zn2 N32 C51 -6.3(2) . . . . ? Cl4 Zn2 N32 C51 -130.9(2) . . . . ? Cl3 Zn2 N32 C51 94.2(2) . . . . ? N41 Zn2 N32 C32 174.5(2) . . . . ? Cl4 Zn2 N32 C32 49.9(2) . . . . ? Cl3 Zn2 N32 C32 -85.0(2) . . . . ? C31 C32 C33 C34 -3.6(5) . . . . ? N32 C32 C33 C34 178.6(3) . . . . ? C32 C33 C34 C35 3.8(5) . . . . ? C33 C34 C35 C40 -0.7(5) . . . . ? C33 C34 C35 C36 177.1(3) . . . . ? C34 C35 C36 C37 -176.4(3) . . . . ? C40 C35 C36 C37 1.4(5) . . . . ? C35 C36 C37 C38 0.0(5) . . . . ? C36 C37 C38 C39 -0.4(5) . . . . ? C37 C38 C39 C40 -0.6(5) . . . . ? C34 C35 C40 C39 175.5(3) . . . . ? C36 C35 C40 C39 -2.3(4) . . . . ? C34 C35 C40 C31 -2.7(4) . . . . ? C36 C35 C40 C31 179.4(3) . . . . ? C38 C39 C40 C35 2.0(4) . . . . ? C38 C39 C40 C31 -179.8(3) . . . . ? C32 C31 C40 C35 2.9(4) . . . . ? C01 C31 C40 C35 179.5(3) . . . . ? C32 C31 C40 C39 -175.3(3) . . . . ? C01 C31 C40 C39 1.3(4) . . . . ? N32 Zn2 N41 C42 9.82(19) . . . . ? Cl4 Zn2 N41 C42 114.62(18) . . . . ? Cl3 Zn2 N41 C42 -103.73(19) . . . . ? N32 Zn2 N41 C50 172.4(3) . . . . ? Cl4 Zn2 N41 C50 -82.8(3) . . . . ? Cl3 Zn2 N41 C50 58.8(3) . . . . ? C50 N41 C42 C43 0.0(4) . . . . ? Zn2 N41 C42 C43 164.9(3) . . . . ? C50 N41 C42 C51 -176.9(3) . . . . ? Zn2 N41 C42 C51 -11.9(3) . . . . ? N41 C42 C43 C44 -1.0(5) . . . . ? C51 C42 C43 C44 175.8(3) . . . . ? C42 C43 C44 C45 -0.3(5) . . . . ? C43 C44 C45 C46 -177.7(4) . . . . ? C43 C44 C45 C50 2.5(5) . . . . ? C44 C45 C46 C47 -179.9(4) . . . . ? C50 C45 C46 C47 -0.1(5) . . . . ? C45 C46 C47 C48 3.0(6) . . . . ? C46 C47 C48 C49 -1.5(6) . . . . ? C47 C48 C49 C50 -2.9(5) . . . . ? C47 C48 C49 C52 173.6(3) . . . . ? C42 N41 C50 C45 2.3(4) . . . . ? Zn2 N41 C50 C45 -158.7(2) . . . . ? C42 N41 C50 C49 -176.8(3) . . . . ? Zn2 N41 C50 C49 22.2(4) . . . . ? C44 C45 C50 N41 -3.5(5) . . . . ? C46 C45 C50 N41 176.7(3) . . . . ? C44 C45 C50 C49 175.5(3) . . . . ? C46 C45 C50 C49 -4.3(5) . . . . ? C48 C49 C50 N41 -175.3(3) . . . . ? C52 C49 C50 N41 8.4(5) . . . . ? C48 C49 C50 C45 5.6(5) . . . . ? C52 C49 C50 C45 -170.7(3) . . . . ? C32 N32 C51 C42 -179.0(3) . . . . ? Zn2 N32 C51 C42 1.7(4) . . . . ? N41 C42 C51 N32 7.6(4) . . . . ? C43 C42 C51 N32 -169.4(3) . . . . ? C48 C49 C52 C54 -68.4(4) . . . . ? C50 C49 C52 C54 107.9(4) . . . . ? C48 C49 C52 C53 57.2(4) . . . . ? C50 C49 C52 C53 -126.5(4) . . . . ? _diffrn_measured_fraction_theta_max 0.930 _diffrn_reflns_theta_full 28.22 _diffrn_measured_fraction_theta_full 0.930 _refine_diff_density_max 0.413 _refine_diff_density_min -0.463 _refine_diff_density_rms 0.063 #===END data_al0306m _database_code_depnum_ccdc_archive 'CCDC 651658' _audit_creation_method SHELXL-97 _chemical_name_systematic ; AL-3-190 cyclohexanediamine bis(8-iPr-quinoline-1-CHO imine) ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ; (C32 H36 N4 Cl4 Zn2) (C H2 Cl2) ; _chemical_formula_sum 'C33 H38 Cl6 N4 Zn2' _chemical_formula_weight 834.11 _chemical_absolute_configuration syn 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' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 13.045(3) _cell_length_b 13.450(3) _cell_length_c 14.109(3) _cell_angle_alpha 116.747(14) _cell_angle_beta 91.053(12) _cell_angle_gamma 115.182(15) _cell_volume 1931.8(8) _cell_formula_units_Z 2 _cell_measurement_temperature 203(2) _cell_measurement_reflns_used 925 _cell_measurement_theta_min 2.25 _cell_measurement_theta_max 19.20 _exptl_crystal_description prism _exptl_crystal_colour amber _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.434 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 852 _exptl_absorpt_coefficient_mu 1.684 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.521 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 203(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 20018 _diffrn_reflns_av_R_equivalents 0.1111 _diffrn_reflns_av_sigmaI/netI 0.4507 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.94 _diffrn_reflns_theta_max 28.44 _reflns_number_total 14246 _reflns_number_gt 4531 _reflns_threshold_expression >2sigma(I) _reflns_Friedel_coverage 0.725 _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _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^)+(0.1000P)^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 14246 _refine_ls_number_parameters 776 _refine_ls_number_restraints 92 _refine_ls_R_factor_all 0.3086 _refine_ls_R_factor_gt 0.0985 _refine_ls_wR_factor_ref 0.2738 _refine_ls_wR_factor_gt 0.1988 _refine_ls_goodness_of_fit_ref 0.917 _refine_ls_restrained_S_all 0.914 _refine_ls_shift/su_max 0.001 _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 C1S C 0.466(6) -0.050(4) 0.119(6) 0.387(8) Uiso 1 1 d D . . H1A H 0.5482 0.0180 0.1530 0.464 Uiso 1 1 calc R . . H1B H 0.4353 -0.0477 0.0568 0.464 Uiso 1 1 calc R . . Cl5 Cl 0.458(3) -0.202(3) 0.073(2) 0.387(8) Uiso 1 1 d D . . Cl6 Cl 0.382(3) -0.028(3) 0.217(2) 0.387(8) Uiso 1 1 d D . . C2S C 0.543(15) 0.045(9) -0.075(10) 0.387(8) Uiso 0.463(18) 1 d PD A 1 H2A H 0.5924 0.0464 -0.0207 0.464 Uiso 0.463(18) 1 calc PR A 1 H2B H 0.4636 -0.0261 -0.0965 0.464 Uiso 0.463(18) 1 calc PR A 1 Cl7 Cl 0.539(6) 0.192(7) -0.015(5) 0.387(8) Uiso 0.463(18) 1 d PD A 1 Cl8 Cl 0.600(6) 0.021(7) -0.192(5) 0.387(8) Uiso 0.463(18) 1 d PD A 1 C3S C 0.656(10) 0.312(5) -0.056(6) 0.387(8) Uiso 0.537(18) 1 d PD A 2 H3A H 0.7389 0.3363 -0.0498 0.464 Uiso 0.537(18) 1 calc PR A 2 H3B H 0.6323 0.3401 -0.1014 0.464 Uiso 0.537(18) 1 calc PR A 2 Cl9 Cl 0.570(5) 0.144(5) -0.117(4) 0.387(8) Uiso 0.537(18) 1 d PD A 2 Cl10 Cl 0.635(4) 0.387(4) 0.078(4) 0.387(8) Uiso 0.537(18) 1 d PD A 2 Zn1_1 Zn 1.0443(2) 0.7272(2) 0.75599(19) 0.0458(8) Uani 1 1 d . . . Cl1_1 Cl 0.9209(7) 0.5295(6) 0.6283(5) 0.060(2) Uani 1 1 d . . . Cl2_1 Cl 1.2155(6) 0.7797(7) 0.8419(6) 0.067(2) Uani 1 1 d . . . Zn2_1 Zn 0.8040(2) 0.7662(2) 0.42620(18) 0.0399(7) Uani 1 1 d . . . Cl3_1 Cl 0.7846(6) 0.8999(6) 0.5763(5) 0.0502(17) Uani 1 1 d . . . Cl4_1 Cl 0.8365(6) 0.8009(6) 0.2893(5) 0.0508(17) Uani 1 1 d . . . N11_1 N 0.6879(17) 0.5695(16) 0.3817(13) 0.034(4) Uani 1 1 d U . . C12_1 C 0.766(2) 0.532(2) 0.3982(18) 0.042(5) Uani 1 1 d U . . C13_1 C 0.719(2) 0.4060(19) 0.3829(18) 0.049(6) Uani 1 1 d U . . H13_1 H 0.7675 0.3708 0.3833 0.059 Uiso 1 1 calc R . . C14_1 C 0.601(2) 0.341(2) 0.3679(16) 0.048(5) Uani 1 1 d U . . H14_1 H 0.5697 0.2608 0.3630 0.058 Uiso 1 1 calc R . . C15_1 C 0.5254(19) 0.385(2) 0.3594(15) 0.037(4) Uani 1 1 d U . . C16_1 C 0.404(2) 0.324(2) 0.3574(19) 0.055(5) Uani 1 1 d U . . H16_1 H 0.3727 0.2515 0.3653 0.065 Uiso 1 1 calc R . . C17_1 C 0.335(2) 0.371(2) 0.3442(17) 0.051(5) Uani 1 1 d U . . H17_1 H 0.2548 0.3310 0.3421 0.061 Uiso 1 1 calc R . . C18_1 C 0.382(2) 0.476(2) 0.3338(18) 0.056(5) Uani 1 1 d U . . H18_1 H 0.3313 0.5044 0.3219 0.067 Uiso 1 1 calc R . . C19_1 C 0.498(2) 0.544(2) 0.3393(19) 0.049(5) Uani 1 1 d U . . C20_1 C 0.570(2) 0.505(2) 0.3608(18) 0.042(5) Uani 1 1 d U . . C21_1 C 0.537(2) 0.652(3) 0.319(2) 0.064(7) Uani 1 1 d U . . H21_1 H 0.6228 0.7082 0.3509 0.077 Uiso 1 1 calc R . . C22_1 C 0.469(2) 0.732(3) 0.368(3) 0.122(12) Uani 1 1 d U . . H22A_1 H 0.4944 0.7989 0.3504 0.182 Uiso 1 1 calc R . . H22B_1 H 0.4859 0.7696 0.4477 0.182 Uiso 1 1 calc R . . H22C_1 H 0.3850 0.6758 0.3368 0.182 Uiso 1 1 calc R . . C23_1 C 0.506(3) 0.599(3) 0.195(2) 0.091(9) Uani 1 1 d U . . H23A_1 H 0.5428 0.5485 0.1591 0.137 Uiso 1 1 calc R . . H23B_1 H 0.5327 0.6700 0.1811 0.137 Uiso 1 1 calc R . . H23C_1 H 0.4211 0.5471 0.1652 0.137 Uiso 1 1 calc R . . C24_1 C 0.888(2) 0.605(2) 0.4245(19) 0.038(6) Uani 1 1 d . . . H24_1 H 0.9370 0.5695 0.4189 0.046 Uiso 1 1 calc R . . N31_1 N 0.9541(18) 0.8192(18) 0.8347(15) 0.043(4) Uani 1 1 d U . . C32_1 C 0.9641(19) 0.898(2) 0.7973(16) 0.034(5) Uani 1 1 d U . . C33_1 C 0.908(2) 0.980(2) 0.8380(19) 0.046(6) Uani 1 1 d U . . H33_1 H 0.9201 1.0397 0.8166 0.055 Uiso 1 1 calc R . . C34_1 C 0.843(2) 0.966(2) 0.9037(17) 0.038(5) Uani 1 1 d U . . H34_1 H 0.8032 1.0130 0.9252 0.046 Uiso 1 1 calc R . . C35_1 C 0.828(2) 0.882(2) 0.9461(18) 0.037(5) Uani 1 1 d U . . C36_1 C 0.764(2) 0.879(2) 1.0236(18) 0.046(5) Uani 1 1 d U . . H36A_1 H 0.6873 0.8659 0.9961 0.055 Uiso 1 1 calc R . . H36B_1 H 0.8046 0.9619 1.0914 0.055 Uiso 1 1 calc R . . C37_1 C 0.745(3) 0.779(3) 1.051(2) 0.062(7) Uani 1 1 d U . . H37_1 H 0.6891 0.7560 1.0886 0.074 Uiso 1 1 calc R . . C38_1 C 0.812(3) 0.725(2) 1.019(2) 0.061(7) Uani 1 1 d U . . H38_1 H 0.8154 0.6795 1.0527 0.073 Uiso 1 1 calc R . . C39_1 C 0.871(2) 0.727(2) 0.9507(15) 0.040(5) Uani 1 1 d U . . C40_1 C 0.888(2) 0.810(2) 0.9064(17) 0.039(5) Uani 1 1 d U . . C41_1 C 0.9383(19) 0.6491(17) 0.9257(17) 0.035(6) Uani 1 1 d . . . H41_1 H 0.9842 0.6649 0.8741 0.042 Uiso 1 1 calc R . . C42_1 C 0.852(3) 0.506(2) 0.867(2) 0.069(10) Uani 1 1 d . . . H42A_1 H 0.8960 0.4593 0.8487 0.104 Uiso 1 1 calc R . . H42B_1 H 0.8023 0.4807 0.7994 0.104 Uiso 1 1 calc R . . H42C_1 H 0.8045 0.4862 0.9140 0.104 Uiso 1 1 calc R . . C43_1 C 1.019(2) 0.684(3) 1.019(2) 0.063(9) Uani 1 1 d . . . H43A_1 H 1.0789 0.7729 1.0512 0.094 Uiso 1 1 calc R . . H43B_1 H 1.0566 0.6311 0.9960 0.094 Uiso 1 1 calc R . . H43C_1 H 0.9782 0.6727 1.0727 0.094 Uiso 1 1 calc R . . C44_1 C 1.0168(19) 0.895(2) 0.7133(15) 0.034(5) Uani 1 1 d . . . H44_1 H 1.0199 0.9456 0.6835 0.040 Uiso 1 1 calc R . . N51_1 N 0.9294(16) 0.7252(17) 0.4569(13) 0.033(4) Uani 1 1 d . . . N52_1 N 1.0625(17) 0.8194(16) 0.6751(13) 0.042(5) Uani 1 1 d . . . C51_1 C 1.0592(19) 0.808(2) 0.4915(16) 0.048(6) Uani 1 1 d U . . H51_1 H 1.0737 0.8963 0.5210 0.058 Uiso 1 1 calc R . . C52_1 C 1.1182(16) 0.8066(17) 0.5847(14) 0.032(4) Uiso 1 1 d U . . H52_1 H 1.1137 0.7220 0.5521 0.038 Uiso 1 1 calc R . . C53_1 C 1.247(2) 0.903(2) 0.625(2) 0.055(7) Uani 1 1 d U . . H53A_1 H 1.2850 0.9039 0.6857 0.066 Uiso 1 1 calc R . . H53B_1 H 1.2574 0.9885 0.6499 0.066 Uiso 1 1 calc R . . C54_1 C 1.300(2) 0.862(2) 0.525(2) 0.062(7) Uani 1 1 d . . . H54A_1 H 1.3837 0.9223 0.5468 0.074 Uiso 1 1 calc R . . H54B_1 H 1.2908 0.7775 0.5023 0.074 Uiso 1 1 calc R . . C55_1 C 1.240(2) 0.858(2) 0.4325(19) 0.049(6) Uani 1 1 d . . . H55_1 H 1.2806 0.9042 0.3992 0.058 Uiso 1 1 calc R . . C56_1 C 1.119(2) 0.781(3) 0.398(2) 0.064(9) Uani 1 1 d . . . H56A_1 H 1.1002 0.6913 0.3623 0.076 Uiso 1 1 calc R . . H56B_1 H 1.0864 0.7928 0.3432 0.076 Uiso 1 1 calc R . . Zn3_2 Zn -0.0320(2) 0.2686(2) 0.25824(18) 0.0426(8) Uani 1 1 d . . . Cl1_2 Cl 0.0917(6) 0.4718(5) 0.3806(5) 0.0507(17) Uani 1 1 d . . . Cl2_2 Cl -0.2052(7) 0.2096(7) 0.1699(5) 0.064(2) Uani 1 1 d . . . Zn4_2 Zn 0.1834(2) 0.2399(2) 0.56438(19) 0.0386(7) Uani 1 1 d . . . Cl3_2 Cl 0.1960(6) 0.1001(6) 0.4133(5) 0.0511(17) Uani 1 1 d . . . Cl4_2 Cl 0.1424(6) 0.1857(6) 0.6896(6) 0.0594(19) Uani 1 1 d . . . N11_2 N 0.3202(15) 0.4257(18) 0.6168(14) 0.038(4) Uani 1 1 d U . . C12_2 C 0.2679(18) 0.4920(19) 0.6107(17) 0.032(5) Uani 1 1 d U . . C13_2 C 0.331(2) 0.616(2) 0.620(2) 0.060(7) Uani 1 1 d U . . H13_2 H 0.2910 0.6578 0.6143 0.072 Uiso 1 1 calc R . . C14_2 C 0.4434(19) 0.667(2) 0.636(2) 0.059(7) Uani 1 1 d U . . H14_2 H 0.4848 0.7499 0.6476 0.071 Uiso 1 1 calc R . . C15_2 C 0.508(2) 0.605(2) 0.6387(19) 0.044(5) Uani 1 1 d U . . C16_2 C 0.624(2) 0.653(2) 0.645(2) 0.058(7) Uani 1 1 d U . . H16_2 H 0.6669 0.7321 0.6490 0.070 Uiso 1 1 calc R . . C17_2 C 0.679(2) 0.590(2) 0.646(2) 0.061(6) Uani 1 1 d U . . H17_2 H 0.7582 0.6208 0.6447 0.073 Uiso 1 1 calc R . . C18_2 C 0.617(2) 0.475(2) 0.6477(18) 0.046(5) Uani 1 1 d U . . H18_2 H 0.6582 0.4343 0.6522 0.056 Uiso 1 1 calc R . . C19_2 C 0.502(2) 0.423(2) 0.6436(18) 0.040(5) Uani 1 1 d U . . C20_2 C 0.4367(18) 0.484(2) 0.6373(18) 0.038(5) Uani 1 1 d U . . C21_2 C 0.448(2) 0.309(2) 0.659(2) 0.067(9) Uani 1 1 d . . . H21_2 H 0.3625 0.2679 0.6298 0.080 Uiso 1 1 calc R . . C22_2 C 0.482(2) 0.206(2) 0.592(3) 0.108(12) Uani 1 1 d . . . H22A_2 H 0.4626 0.1793 0.5152 0.161 Uiso 1 1 calc R . . H22B_2 H 0.4400 0.1330 0.6019 0.161 Uiso 1 1 calc R . . H22C_2 H 0.5661 0.2402 0.6179 0.161 Uiso 1 1 calc R . . C23_2 C 0.467(3) 0.348(3) 0.782(3) 0.144(18) Uani 1 1 d . . . H23A_2 H 0.4449 0.4143 0.8196 0.216 Uiso 1 1 calc R . . H23B_2 H 0.5483 0.3810 0.8136 0.216 Uiso 1 1 calc R . . H23C_2 H 0.4179 0.2753 0.7886 0.216 Uiso 1 1 calc R . . C24_2 C 0.143(2) 0.432(2) 0.579(2) 0.047(7) Uani 1 1 d . . . H24_2 H 0.1072 0.4803 0.5819 0.056 Uiso 1 1 calc R . . N31_2 N 0.0583(17) 0.1801(17) 0.1583(15) 0.036(5) Uani 1 1 d . . . C32_2 C 0.0560(18) 0.0963(19) 0.1854(15) 0.025(5) Uani 1 1 d . . . C33_2 C 0.1153(19) 0.028(2) 0.1457(16) 0.037(6) Uani 1 1 d . . . H33_2 H 0.1147 -0.0293 0.1672 0.044 Uiso 1 1 calc R . . C34_2 C 0.174(2) 0.050(2) 0.0738(16) 0.038(6) Uani 1 1 d . . . H34_2 H 0.2152 0.0048 0.0464 0.046 Uiso 1 1 calc R . . C35_2 C 0.181(2) 0.126(2) 0.0364(18) 0.043(7) Uani 1 1 d . . . C36_2 C 0.252(2) 0.162(2) -0.0293(19) 0.055(7) Uani 1 1 d . . . H36_2 H 0.3092 0.1355 -0.0426 0.066 Uiso 1 1 calc R . . C37_2 C 0.247(3) 0.223(3) -0.070(2) 0.079(11) Uani 1 1 d . . . H37_2 H 0.2808 0.2225 -0.1288 0.095 Uiso 1 1 calc R . . C38_2 C 0.185(3) 0.300(2) -0.023(2) 0.062(8) Uani 1 1 d . . . H38_2 H 0.1915 0.3606 -0.0418 0.074 Uiso 1 1 calc R . . C39_2 C 0.118(2) 0.280(2) 0.0479(18) 0.037(6) Uani 1 1 d . . . C40_2 C 0.117(2) 0.200(2) 0.0850(17) 0.038(6) Uani 1 1 d . . . C41_2 C 0.057(3) 0.363(3) 0.0857(19) 0.068(9) Uani 1 1 d . . . H41_2 H 0.0189 0.3491 0.1421 0.082 Uiso 1 1 calc R . . C42_2 C 0.148(3) 0.509(3) 0.142(3) 0.104(14) Uani 1 1 d . . . H42A_2 H 0.1063 0.5576 0.1634 0.155 Uiso 1 1 calc R . . H42B_2 H 0.1907 0.5251 0.0904 0.155 Uiso 1 1 calc R . . H42C_2 H 0.2022 0.5343 0.2065 0.155 Uiso 1 1 calc R . . C43_2 C -0.040(2) 0.319(3) -0.009(2) 0.071(8) Uani 1 1 d . . . H43A_2 H -0.0958 0.2297 -0.0381 0.106 Uiso 1 1 calc R . . H43B_2 H -0.0061 0.3304 -0.0660 0.106 Uiso 1 1 calc R . . H43C_2 H -0.0798 0.3690 0.0179 0.106 Uiso 1 1 calc R . . C44_2 C -0.0049(19) 0.0796(19) 0.2607(18) 0.040(6) Uani 1 1 d . . . H44_2 H -0.0161 0.0113 0.2704 0.048 Uiso 1 1 calc R . . N51_2 N 0.0793(16) 0.3125(16) 0.5462(13) 0.031(4) Uani 1 1 d . . . N52_2 N -0.0484(15) 0.1525(15) 0.3202(13) 0.032(4) Uani 1 1 d . . . C51_2 C -0.0451(19) 0.2600(17) 0.5123(14) 0.035(5) Uani 1 1 d U . . H51_2 H -0.0613 0.3221 0.5051 0.042 Uiso 1 1 calc R . . C52_2 C -0.0974(16) 0.1354(18) 0.4003(14) 0.034(5) Uiso 1 1 d U . . H52_2 H -0.0841 0.0720 0.4081 0.041 Uiso 1 1 calc R . . C53_2 C -0.227(2) 0.086(2) 0.368(2) 0.049(7) Uani 1 1 d U . . H53A_2 H -0.2622 0.0060 0.2980 0.059 Uiso 1 1 calc R . . H53B_2 H -0.2402 0.1477 0.3574 0.059 Uiso 1 1 calc R . . C54_2 C -0.2913(18) 0.064(2) 0.4535(17) 0.051(6) Uani 1 1 d . . . H54A_2 H -0.2888 -0.0058 0.4570 0.061 Uiso 1 1 calc R . . H54B_2 H -0.3738 0.0395 0.4301 0.061 Uiso 1 1 calc R . . C55_2 C -0.2316(19) 0.192(2) 0.576(2) 0.054(7) Uani 1 1 d . . . H55A_2 H -0.2440 0.2595 0.5766 0.064 Uiso 1 1 calc R . . H55B_2 H -0.2664 0.1731 0.6307 0.064 Uiso 1 1 calc R . . C56_2 C -0.1038(19) 0.234(2) 0.601(2) 0.038(6) Uani 1 1 d . . . H56A_2 H -0.0931 0.1675 0.6044 0.046 Uiso 1 1 calc R . . H56B_2 H -0.0644 0.3114 0.6732 0.046 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 Zn1_1 0.068(2) 0.0353(16) 0.0432(16) 0.0164(14) 0.0165(15) 0.0360(16) Cl1_1 0.095(6) 0.040(4) 0.050(4) 0.012(3) 0.022(4) 0.049(4) Cl2_1 0.067(5) 0.082(5) 0.074(5) 0.043(4) 0.019(4) 0.049(4) Zn2_1 0.054(2) 0.0249(14) 0.0447(16) 0.0180(13) 0.0141(14) 0.0216(14) Cl3_1 0.069(5) 0.037(4) 0.053(4) 0.024(3) 0.020(3) 0.030(3) Cl4_1 0.068(5) 0.040(3) 0.050(4) 0.029(3) 0.021(3) 0.024(3) N11_1 0.055(8) 0.019(9) 0.026(9) 0.008(8) 0.017(9) 0.018(7) C12_1 0.064(12) 0.027(10) 0.040(13) 0.017(11) 0.022(13) 0.026(10) C13_1 0.067(10) 0.018(10) 0.053(13) 0.001(10) 0.009(13) 0.031(10) C14_1 0.065(10) 0.016(10) 0.024(11) -0.009(9) -0.009(12) 0.008(9) C15_1 0.044(9) 0.033(10) 0.010(9) 0.009(10) 0.001(9) 0.003(8) C16_1 0.056(11) 0.040(13) 0.047(14) 0.022(12) 0.018(13) 0.006(10) C17_1 0.042(12) 0.068(15) 0.016(10) 0.013(12) 0.009(11) 0.015(11) C18_1 0.060(10) 0.040(14) 0.037(12) 0.002(12) 0.014(12) 0.020(12) C19_1 0.058(10) 0.040(13) 0.037(12) 0.014(11) 0.008(12) 0.020(10) C20_1 0.058(9) 0.034(11) 0.034(12) 0.018(11) 0.025(12) 0.020(9) C21_1 0.044(17) 0.066(18) 0.089(14) 0.051(16) 0.005(14) 0.019(14) C22_1 0.06(2) 0.042(19) 0.22(3) 0.05(2) 0.02(2) 0.012(16) C23_1 0.08(2) 0.08(2) 0.099(14) 0.070(17) -0.011(17) -0.002(17) C24_1 0.060(18) 0.026(13) 0.038(13) 0.018(11) 0.025(12) 0.025(14) N31_1 0.053(13) 0.033(12) 0.024(10) 0.007(9) 0.006(8) 0.014(10) C32_1 0.032(13) 0.035(12) 0.016(10) 0.000(9) -0.005(8) 0.015(11) C33_1 0.054(17) 0.042(14) 0.046(14) 0.023(11) 0.016(10) 0.026(13) C34_1 0.044(15) 0.042(13) 0.042(13) 0.021(11) 0.009(9) 0.032(12) C35_1 0.041(15) 0.030(13) 0.030(12) 0.010(10) 0.002(8) 0.015(11) C36_1 0.049(15) 0.032(12) 0.037(12) 0.006(9) 0.009(9) 0.016(11) C37_1 0.07(2) 0.08(2) 0.056(17) 0.047(16) 0.032(13) 0.040(17) C38_1 0.08(2) 0.043(15) 0.073(18) 0.037(14) 0.036(14) 0.033(14) C39_1 0.072(18) 0.040(14) 0.005(10) 0.002(9) -0.001(9) 0.035(14) C40_1 0.066(17) 0.016(11) 0.025(11) 0.000(9) 0.010(9) 0.022(12) C41_1 0.050(16) 0.013(11) 0.030(12) 0.014(10) 0.012(11) 0.001(11) C42_1 0.09(2) 0.015(13) 0.061(19) 0.005(13) -0.009(17) 0.011(15) C43_1 0.051(18) 0.058(18) 0.066(17) 0.010(14) -0.013(14) 0.041(16) C44_1 0.049(15) 0.040(13) 0.020(11) 0.012(10) 0.017(10) 0.031(12) N51_1 0.041(12) 0.034(10) 0.022(9) 0.013(8) 0.017(8) 0.017(10) N52_1 0.074(14) 0.029(10) 0.012(8) 0.001(8) 0.008(9) 0.026(10) C51_1 0.054(15) 0.042(14) 0.052(14) 0.009(11) 0.021(10) 0.042(13) C53_1 0.078(18) 0.056(16) 0.045(14) 0.022(12) 0.018(12) 0.048(15) C54_1 0.056(16) 0.040(14) 0.11(2) 0.053(15) 0.033(16) 0.024(13) C55_1 0.057(17) 0.039(14) 0.061(15) 0.025(13) 0.014(13) 0.033(13) C56_1 0.05(2) 0.050(18) 0.10(2) 0.045(18) 0.016(18) 0.030(17) Zn3_2 0.065(2) 0.0331(15) 0.0366(15) 0.0150(13) 0.0122(14) 0.0325(15) Cl1_2 0.080(5) 0.024(3) 0.045(4) 0.015(3) 0.016(3) 0.025(3) Cl2_2 0.092(6) 0.074(5) 0.048(4) 0.025(4) 0.021(4) 0.063(5) Zn4_2 0.0452(19) 0.0279(15) 0.0481(16) 0.0217(14) 0.0086(14) 0.0196(14) Cl3_2 0.067(5) 0.040(4) 0.056(4) 0.021(3) 0.016(3) 0.037(4) Cl4_2 0.066(5) 0.054(4) 0.069(4) 0.041(4) 0.015(4) 0.027(4) N11_2 0.025(7) 0.048(11) 0.040(11) 0.023(10) -0.004(9) 0.016(8) C12_2 0.032(10) 0.021(10) 0.034(12) 0.012(10) 0.003(10) 0.009(8) C13_2 0.041(10) 0.038(13) 0.11(2) 0.041(15) 0.014(16) 0.019(11) C14_2 0.043(10) 0.032(13) 0.10(2) 0.039(14) 0.029(14) 0.015(9) C15_2 0.050(9) 0.026(11) 0.058(14) 0.021(11) 0.025(12) 0.021(9) C16_2 0.035(10) 0.019(12) 0.085(19) 0.015(12) 0.008(14) -0.003(9) C17_2 0.050(13) 0.050(15) 0.077(17) 0.029(15) 0.026(14) 0.024(11) C18_2 0.053(10) 0.052(13) 0.050(14) 0.024(12) 0.023(12) 0.041(11) C19_2 0.047(10) 0.044(13) 0.041(12) 0.023(12) 0.022(11) 0.030(10) C20_2 0.020(8) 0.040(12) 0.044(13) 0.027(12) -0.013(10) 0.001(8) C21_2 0.028(16) 0.062(18) 0.10(2) 0.047(17) -0.018(14) 0.011(13) C22_2 0.06(2) 0.041(18) 0.15(3) 0.001(19) 0.02(2) 0.023(17) C23_2 0.10(3) 0.10(3) 0.18(4) 0.11(3) -0.04(3) -0.03(2) C24_2 0.051(18) 0.039(15) 0.052(14) 0.015(12) 0.014(13) 0.032(14) N31_2 0.042(13) 0.032(11) 0.032(11) 0.015(9) 0.011(9) 0.016(10) C32_2 0.037(13) 0.027(11) 0.021(10) 0.019(9) 0.013(9) 0.017(10) C33_2 0.046(15) 0.022(12) 0.029(13) 0.006(10) 0.008(11) 0.013(11) C34_2 0.052(16) 0.028(12) 0.025(11) 0.013(10) 0.009(10) 0.012(11) C35_2 0.059(18) 0.044(15) 0.024(12) 0.007(11) 0.006(12) 0.033(14) C36_2 0.07(2) 0.070(19) 0.032(13) 0.022(14) 0.008(13) 0.043(17) C37_2 0.08(2) 0.13(3) 0.034(15) 0.015(17) 0.004(14) 0.08(2) C38_2 0.10(2) 0.059(17) 0.041(15) 0.032(14) 0.006(14) 0.043(17) C39_2 0.042(15) 0.045(14) 0.040(14) 0.029(12) 0.014(12) 0.028(13) C40_2 0.061(17) 0.037(14) 0.027(12) 0.023(12) 0.006(11) 0.026(13) C41_2 0.09(2) 0.09(2) 0.016(12) 0.010(14) 0.003(14) 0.06(2) C42_2 0.16(4) 0.06(2) 0.06(2) 0.011(18) 0.00(2) 0.05(3) C43_2 0.055(18) 0.059(19) 0.11(2) 0.058(18) 0.022(17) 0.017(15) C44_2 0.048(15) 0.017(11) 0.055(15) 0.017(11) 0.023(12) 0.015(11) N51_2 0.040(12) 0.031(11) 0.027(9) 0.016(9) 0.006(8) 0.021(10) N52_2 0.041(12) 0.018(9) 0.022(9) 0.004(8) 0.007(8) 0.009(8) C51_2 0.060(14) 0.019(9) 0.027(10) 0.005(8) 0.012(9) 0.026(9) C53_2 0.053(15) 0.015(11) 0.060(16) 0.013(10) -0.004(11) 0.007(10) C54_2 0.044(15) 0.047(14) 0.065(15) 0.034(13) 0.014(12) 0.018(12) C55_2 0.043(16) 0.032(13) 0.092(18) 0.022(13) 0.019(13) 0.033(13) C56_2 0.031(15) 0.016(11) 0.069(17) 0.025(12) 0.024(12) 0.008(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 C1S Cl6 1.78(2) . ? C1S Cl5 1.80(2) . ? C1S H1A 0.9800 . ? C1S H1B 0.9800 . ? C2S Cl8 1.77(2) . ? C2S Cl7 1.80(2) . ? C2S H2A 0.9800 . ? C2S H2B 0.9800 . ? C3S Cl10 1.78(2) . ? C3S Cl9 1.78(2) . ? C3S H3A 0.9800 . ? C3S H3B 0.9800 . ? Zn1_1 N52_1 1.982(17) . ? Zn1_1 N31_1 2.05(2) . ? Zn1_1 Cl2_1 2.178(7) . ? Zn1_1 Cl1_1 2.202(7) . ? Zn2_1 N51_1 2.030(17) . ? Zn2_1 N11_1 2.179(18) . ? Zn2_1 Cl3_1 2.182(7) . ? Zn2_1 Cl4_1 2.192(6) . ? N11_1 C20_1 1.35(3) . ? N11_1 C12_1 1.37(2) . ? C12_1 C24_1 1.40(3) . ? C12_1 C13_1 1.44(3) . ? C13_1 C14_1 1.36(3) . ? C13_1 H13_1 0.9400 . ? C14_1 C15_1 1.38(3) . ? C14_1 H14_1 0.9400 . ? C15_1 C16_1 1.43(3) . ? C15_1 C20_1 1.46(3) . ? C16_1 C17_1 1.36(3) . ? C16_1 H16_1 0.9400 . ? C17_1 C18_1 1.36(3) . ? C17_1 H17_1 0.9400 . ? C18_1 C19_1 1.37(3) . ? C18_1 H18_1 0.9400 . ? C19_1 C20_1 1.33(3) . ? C19_1 C21_1 1.48(3) . ? C21_1 C23_1 1.54(4) . ? C21_1 C22_1 1.62(4) . ? C21_1 H21_1 0.9900 . ? C22_1 H22A_1 0.9700 . ? C22_1 H22B_1 0.9700 . ? C22_1 H22C_1 0.9700 . ? C23_1 H23A_1 0.9700 . ? C23_1 H23B_1 0.9700 . ? C23_1 H23C_1 0.9700 . ? C24_1 N51_1 1.30(2) . ? C24_1 H24_1 0.9400 . ? N31_1 C32_1 1.35(3) . ? N31_1 C40_1 1.35(3) . ? C32_1 C44_1 1.37(3) . ? C32_1 C33_1 1.47(3) . ? C33_1 C34_1 1.29(3) . ? C33_1 H33_1 0.9400 . ? C34_1 C35_1 1.44(3) . ? C34_1 H34_1 0.9400 . ? C35_1 C36_1 1.40(3) . ? C35_1 C40_1 1.43(3) . ? C36_1 C37_1 1.48(3) . ? C36_1 H36A_1 0.9800 . ? C36_1 H36B_1 0.9800 . ? C37_1 C38_1 1.32(3) . ? C37_1 H37_1 0.9400 . ? C38_1 C39_1 1.25(3) . ? C38_1 H38_1 0.9400 . ? C39_1 C40_1 1.44(3) . ? C39_1 C41_1 1.57(3) . ? C41_1 C43_1 1.43(3) . ? C41_1 C42_1 1.53(3) . ? C41_1 H41_1 0.9900 . ? C42_1 H42A_1 0.9700 . ? C42_1 H42B_1 0.9700 . ? C42_1 H42C_1 0.9700 . ? C43_1 H43A_1 0.9700 . ? C43_1 H43B_1 0.9700 . ? C43_1 H43C_1 0.9700 . ? C44_1 N52_1 1.31(2) . ? C44_1 H44_1 0.9400 . ? N51_1 C51_1 1.49(3) . ? N52_1 C52_1 1.46(2) . ? C51_1 C52_1 1.52(3) . ? C51_1 C56_1 1.52(3) . ? C51_1 H51_1 0.9900 . ? C52_1 C53_1 1.51(3) . ? C52_1 H52_1 0.9900 . ? C53_1 C54_1 1.55(3) . ? C53_1 H53A_1 0.9800 . ? C53_1 H53B_1 0.9800 . ? C54_1 C55_1 1.48(3) . ? C54_1 H54A_1 0.9800 . ? C54_1 H54B_1 0.9800 . ? C55_1 C56_1 1.39(3) . ? C55_1 H55_1 0.9400 . ? C56_1 H56A_1 0.9800 . ? C56_1 H56B_1 0.9800 . ? Zn3_2 N52_2 2.049(16) . ? Zn3_2 N31_2 2.130(18) . ? Zn3_2 Cl2_2 2.184(7) . ? Zn3_2 Cl1_2 2.225(7) . ? Zn4_2 N51_2 2.050(15) . ? Zn4_2 N11_2 2.11(2) . ? Zn4_2 Cl3_2 2.185(7) . ? Zn4_2 Cl4_2 2.192(7) . ? N11_2 C20_2 1.33(3) . ? N11_2 C12_2 1.36(2) . ? C12_2 C24_2 1.42(3) . ? C12_2 C13_2 1.45(3) . ? C13_2 C14_2 1.29(3) . ? C13_2 H13_2 0.9400 . ? C14_2 C15_2 1.42(3) . ? C14_2 H14_2 0.9400 . ? C15_2 C16_2 1.35(3) . ? C15_2 C20_2 1.49(3) . ? C16_2 C17_2 1.32(3) . ? C16_2 H16_2 0.9400 . ? C17_2 C18_2 1.42(3) . ? C17_2 H17_2 0.9400 . ? C18_2 C19_2 1.35(3) . ? C18_2 H18_2 0.9400 . ? C19_2 C20_2 1.43(3) . ? C19_2 C21_2 1.52(3) . ? C21_2 C23_2 1.54(4) . ? C21_2 C22_2 1.54(3) . ? C21_2 H21_2 0.9900 . ? C22_2 H22A_2 0.9700 . ? C22_2 H22B_2 0.9700 . ? C22_2 H22C_2 0.9700 . ? C23_2 H23A_2 0.9700 . ? C23_2 H23B_2 0.9700 . ? C23_2 H23C_2 0.9700 . ? C24_2 N51_2 1.29(3) . ? C24_2 H24_2 0.9400 . ? N31_2 C32_2 1.33(2) . ? N31_2 C40_2 1.36(3) . ? C32_2 C44_2 1.38(3) . ? C32_2 C33_2 1.39(3) . ? C33_2 C34_2 1.34(3) . ? C33_2 H33_2 0.9400 . ? C34_2 C35_2 1.32(3) . ? C34_2 H34_2 0.9400 . ? C35_2 C36_2 1.42(3) . ? C35_2 C40_2 1.51(3) . ? C36_2 C37_2 1.22(3) . ? C36_2 H36_2 0.9400 . ? C37_2 C38_2 1.51(3) . ? C37_2 H37_2 0.9400 . ? C38_2 C39_2 1.38(3) . ? C38_2 H38_2 0.9400 . ? C39_2 C40_2 1.38(3) . ? C39_2 C41_2 1.55(3) . ? C41_2 C43_2 1.52(3) . ? C41_2 C42_2 1.58(4) . ? C41_2 H41_2 0.9900 . ? C42_2 H42A_2 0.9700 . ? C42_2 H42B_2 0.9700 . ? C42_2 H42C_2 0.9700 . ? C43_2 H43A_2 0.9700 . ? C43_2 H43B_2 0.9700 . ? C43_2 H43C_2 0.9700 . ? C44_2 N52_2 1.32(2) . ? C44_2 H44_2 0.9400 . ? N51_2 C51_2 1.43(2) . ? N52_2 C52_2 1.37(2) . ? C51_2 C52_2 1.54(2) . ? C51_2 C56_2 1.58(3) . ? C51_2 H51_2 0.9900 . ? C52_2 C53_2 1.51(3) . ? C52_2 H52_2 0.9900 . ? C53_2 C54_2 1.54(3) . ? C53_2 H53A_2 0.9800 . ? C53_2 H53B_2 0.9800 . ? C54_2 C55_2 1.64(3) . ? C54_2 H54A_2 0.9800 . ? C54_2 H54B_2 0.9800 . ? C55_2 C56_2 1.49(3) . ? C55_2 H55A_2 0.9800 . ? C55_2 H55B_2 0.9800 . ? C56_2 H56A_2 0.9800 . ? C56_2 H56B_2 0.9800 . ? 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 Cl6 C1S Cl5 107.9(16) . . ? Cl6 C1S H1A 110.1 . . ? Cl5 C1S H1A 110.1 . . ? Cl6 C1S H1B 110.1 . . ? Cl5 C1S H1B 110.1 . . ? H1A C1S H1B 108.4 . . ? Cl8 C2S Cl7 110.6(17) . . ? Cl8 C2S H2A 109.5 . . ? Cl7 C2S H2A 109.5 . . ? Cl8 C2S H2B 109.5 . . ? Cl7 C2S H2B 109.5 . . ? H2A C2S H2B 108.1 . . ? Cl10 C3S Cl9 109.2(17) . . ? Cl10 C3S H3A 109.8 . . ? Cl9 C3S H3A 109.8 . . ? Cl10 C3S H3B 109.8 . . ? Cl9 C3S H3B 109.8 . . ? H3A C3S H3B 108.3 . . ? N52_1 Zn1_1 N31_1 83.3(8) . . ? N52_1 Zn1_1 Cl2_1 110.3(6) . . ? N31_1 Zn1_1 Cl2_1 120.7(6) . . ? N52_1 Zn1_1 Cl1_1 101.8(5) . . ? N31_1 Zn1_1 Cl1_1 110.2(6) . . ? Cl2_1 Zn1_1 Cl1_1 121.6(3) . . ? N51_1 Zn2_1 N11_1 82.4(7) . . ? N51_1 Zn2_1 Cl3_1 112.4(5) . . ? N11_1 Zn2_1 Cl3_1 111.5(5) . . ? N51_1 Zn2_1 Cl4_1 104.9(5) . . ? N11_1 Zn2_1 Cl4_1 116.1(5) . . ? Cl3_1 Zn2_1 Cl4_1 122.0(2) . . ? C20_1 N11_1 C12_1 127.4(18) . . ? C20_1 N11_1 Zn2_1 129.9(13) . . ? C12_1 N11_1 Zn2_1 101.9(14) . . ? N11_1 C12_1 C24_1 124.8(19) . . ? N11_1 C12_1 C13_1 118(2) . . ? C24_1 C12_1 C13_1 117.4(19) . . ? C14_1 C13_1 C12_1 116.8(19) . . ? C14_1 C13_1 H13_1 121.6 . . ? C12_1 C13_1 H13_1 121.6 . . ? C13_1 C14_1 C15_1 124(2) . . ? C13_1 C14_1 H14_1 118.2 . . ? C15_1 C14_1 H14_1 118.2 . . ? C14_1 C15_1 C16_1 123(2) . . ? C14_1 C15_1 C20_1 120(2) . . ? C16_1 C15_1 C20_1 116(2) . . ? C17_1 C16_1 C15_1 120(2) . . ? C17_1 C16_1 H16_1 120.2 . . ? C15_1 C16_1 H16_1 120.2 . . ? C16_1 C17_1 C18_1 119(3) . . ? C16_1 C17_1 H17_1 120.4 . . ? C18_1 C17_1 H17_1 120.4 . . ? C17_1 C18_1 C19_1 125(2) . . ? C17_1 C18_1 H18_1 117.4 . . ? C19_1 C18_1 H18_1 117.4 . . ? C20_1 C19_1 C18_1 117(2) . . ? C20_1 C19_1 C21_1 123(2) . . ? C18_1 C19_1 C21_1 120(2) . . ? C19_1 C20_1 N11_1 125(2) . . ? C19_1 C20_1 C15_1 122(2) . . ? N11_1 C20_1 C15_1 113.7(18) . . ? C19_1 C21_1 C23_1 109(2) . . ? C19_1 C21_1 C22_1 113(2) . . ? C23_1 C21_1 C22_1 105(2) . . ? C19_1 C21_1 H21_1 110.1 . . ? C23_1 C21_1 H21_1 110.1 . . ? C22_1 C21_1 H21_1 110.1 . . ? C21_1 C22_1 H22A_1 109.5 . . ? C21_1 C22_1 H22B_1 109.5 . . ? H22A_1 C22_1 H22B_1 109.5 . . ? C21_1 C22_1 H22C_1 109.5 . . ? H22A_1 C22_1 H22C_1 109.5 . . ? H22B_1 C22_1 H22C_1 109.5 . . ? C21_1 C23_1 H23A_1 109.5 . . ? C21_1 C23_1 H23B_1 109.5 . . ? H23A_1 C23_1 H23B_1 109.5 . . ? C21_1 C23_1 H23C_1 109.5 . . ? H23A_1 C23_1 H23C_1 109.5 . . ? H23B_1 C23_1 H23C_1 109.5 . . ? N51_1 C24_1 C12_1 117(2) . . ? N51_1 C24_1 H24_1 121.7 . . ? C12_1 C24_1 H24_1 121.7 . . ? C32_1 N31_1 C40_1 119.8(19) . . ? C32_1 N31_1 Zn1_1 106.7(16) . . ? C40_1 N31_1 Zn1_1 133.4(14) . . ? N31_1 C32_1 C44_1 120(2) . . ? N31_1 C32_1 C33_1 121(2) . . ? C44_1 C32_1 C33_1 120(2) . . ? C34_1 C33_1 C32_1 118(2) . . ? C34_1 C33_1 H33_1 120.9 . . ? C32_1 C33_1 H33_1 120.9 . . ? C33_1 C34_1 C35_1 124(2) . . ? C33_1 C34_1 H34_1 118.0 . . ? C35_1 C34_1 H34_1 118.0 . . ? C36_1 C35_1 C40_1 124(2) . . ? C36_1 C35_1 C34_1 121(2) . . ? C40_1 C35_1 C34_1 115(2) . . ? C35_1 C36_1 C37_1 116(2) . . ? C35_1 C36_1 H36A_1 108.4 . . ? C37_1 C36_1 H36A_1 108.4 . . ? C35_1 C36_1 H36B_1 108.4 . . ? C37_1 C36_1 H36B_1 108.4 . . ? H36A_1 C36_1 H36B_1 107.4 . . ? C38_1 C37_1 C36_1 116(3) . . ? C38_1 C37_1 H37_1 122.0 . . ? C36_1 C37_1 H37_1 122.0 . . ? C39_1 C38_1 C37_1 128(3) . . ? C39_1 C38_1 H38_1 116.0 . . ? C37_1 C38_1 H38_1 116.0 . . ? C38_1 C39_1 C40_1 122(2) . . ? C38_1 C39_1 C41_1 117(2) . . ? C40_1 C39_1 C41_1 121(2) . . ? N31_1 C40_1 C35_1 122(2) . . ? N31_1 C40_1 C39_1 124.4(19) . . ? C35_1 C40_1 C39_1 113(2) . . ? C43_1 C41_1 C42_1 109.8(18) . . ? C43_1 C41_1 C39_1 115.1(18) . . ? C42_1 C41_1 C39_1 111(2) . . ? C43_1 C41_1 H41_1 106.8 . . ? C42_1 C41_1 H41_1 106.8 . . ? C39_1 C41_1 H41_1 106.8 . . ? C41_1 C42_1 H42A_1 109.5 . . ? C41_1 C42_1 H42B_1 109.5 . . ? H42A_1 C42_1 H42B_1 109.5 . . ? C41_1 C42_1 H42C_1 109.5 . . ? H42A_1 C42_1 H42C_1 109.5 . . ? H42B_1 C42_1 H42C_1 109.5 . . ? C41_1 C43_1 H43A_1 109.5 . . ? C41_1 C43_1 H43B_1 109.5 . . ? H43A_1 C43_1 H43B_1 109.5 . . ? C41_1 C43_1 H43C_1 109.5 . . ? H43A_1 C43_1 H43C_1 109.5 . . ? H43B_1 C43_1 H43C_1 109.5 . . ? N52_1 C44_1 C32_1 119(2) . . ? N52_1 C44_1 H44_1 120.4 . . ? C32_1 C44_1 H44_1 120.4 . . ? C24_1 N51_1 C51_1 118.3(18) . . ? C24_1 N51_1 Zn2_1 112.6(16) . . ? C51_1 N51_1 Zn2_1 128.0(13) . . ? C44_1 N52_1 C52_1 123.4(17) . . ? C44_1 N52_1 Zn1_1 110.7(15) . . ? C52_1 N52_1 Zn1_1 125.9(12) . . ? N51_1 C51_1 C52_1 112.6(18) . . ? N51_1 C51_1 C56_1 114.2(18) . . ? C52_1 C51_1 C56_1 110.1(15) . . ? N51_1 C51_1 H51_1 106.4 . . ? C52_1 C51_1 H51_1 106.4 . . ? C56_1 C51_1 H51_1 106.4 . . ? N52_1 C52_1 C53_1 111.9(16) . . ? N52_1 C52_1 C51_1 115.7(15) . . ? C53_1 C52_1 C51_1 110.0(17) . . ? N52_1 C52_1 H52_1 106.2 . . ? C53_1 C52_1 H52_1 106.2 . . ? C51_1 C52_1 H52_1 106.2 . . ? C52_1 C53_1 C54_1 106.4(19) . . ? C52_1 C53_1 H53A_1 110.5 . . ? C54_1 C53_1 H53A_1 110.5 . . ? C52_1 C53_1 H53B_1 110.5 . . ? C54_1 C53_1 H53B_1 110.5 . . ? H53A_1 C53_1 H53B_1 108.6 . . ? C55_1 C54_1 C53_1 110.1(18) . . ? C55_1 C54_1 H54A_1 109.6 . . ? C53_1 C54_1 H54A_1 109.6 . . ? C55_1 C54_1 H54B_1 109.6 . . ? C53_1 C54_1 H54B_1 109.6 . . ? H54A_1 C54_1 H54B_1 108.1 . . ? C56_1 C55_1 C54_1 115(2) . . ? C56_1 C55_1 H55_1 122.3 . . ? C54_1 C55_1 H55_1 122.3 . . ? C55_1 C56_1 C51_1 113(2) . . ? C55_1 C56_1 H56A_1 108.9 . . ? C51_1 C56_1 H56A_1 108.9 . . ? C55_1 C56_1 H56B_1 108.9 . . ? C51_1 C56_1 H56B_1 108.9 . . ? H56A_1 C56_1 H56B_1 107.8 . . ? N52_2 Zn3_2 N31_2 83.4(7) . . ? N52_2 Zn3_2 Cl2_2 109.2(5) . . ? N31_2 Zn3_2 Cl2_2 114.2(5) . . ? N52_2 Zn3_2 Cl1_2 111.4(5) . . ? N31_2 Zn3_2 Cl1_2 110.7(6) . . ? Cl2_2 Zn3_2 Cl1_2 121.4(3) . . ? N51_2 Zn4_2 N11_2 83.1(7) . . ? N51_2 Zn4_2 Cl3_2 116.5(5) . . ? N11_2 Zn4_2 Cl3_2 110.8(6) . . ? N51_2 Zn4_2 Cl4_2 108.9(5) . . ? N11_2 Zn4_2 Cl4_2 117.6(5) . . ? Cl3_2 Zn4_2 Cl4_2 115.9(3) . . ? C20_2 N11_2 C12_2 116.1(19) . . ? C20_2 N11_2 Zn4_2 136.7(14) . . ? C12_2 N11_2 Zn4_2 106.3(13) . . ? N11_2 C12_2 C24_2 119.4(19) . . ? N11_2 C12_2 C13_2 123.9(19) . . ? C24_2 C12_2 C13_2 116.1(18) . . ? C14_2 C13_2 C12_2 118.1(19) . . ? C14_2 C13_2 H13_2 121.0 . . ? C12_2 C13_2 H13_2 121.0 . . ? C13_2 C14_2 C15_2 124(2) . . ? C13_2 C14_2 H14_2 118.1 . . ? C15_2 C14_2 H14_2 118.1 . . ? C16_2 C15_2 C14_2 124(2) . . ? C16_2 C15_2 C20_2 122.4(18) . . ? C14_2 C15_2 C20_2 113.5(19) . . ? C17_2 C16_2 C15_2 121(2) . . ? C17_2 C16_2 H16_2 119.6 . . ? C15_2 C16_2 H16_2 119.6 . . ? C16_2 C17_2 C18_2 120(2) . . ? C16_2 C17_2 H17_2 120.2 . . ? C18_2 C17_2 H17_2 120.2 . . ? C19_2 C18_2 C17_2 123(2) . . ? C19_2 C18_2 H18_2 118.5 . . ? C17_2 C18_2 H18_2 118.5 . . ? C18_2 C19_2 C20_2 120(2) . . ? C18_2 C19_2 C21_2 118.2(19) . . ? C20_2 C19_2 C21_2 121(2) . . ? N11_2 C20_2 C19_2 121.5(19) . . ? N11_2 C20_2 C15_2 123.8(17) . . ? C19_2 C20_2 C15_2 114.1(19) . . ? C19_2 C21_2 C23_2 112(2) . . ? C19_2 C21_2 C22_2 114(3) . . ? C23_2 C21_2 C22_2 113(2) . . ? C19_2 C21_2 H21_2 105.5 . . ? C23_2 C21_2 H21_2 105.5 . . ? C22_2 C21_2 H21_2 105.5 . . ? C21_2 C22_2 H22A_2 109.5 . . ? C21_2 C22_2 H22B_2 109.5 . . ? H22A_2 C22_2 H22B_2 109.5 . . ? C21_2 C22_2 H22C_2 109.5 . . ? H22A_2 C22_2 H22C_2 109.5 . . ? H22B_2 C22_2 H22C_2 109.5 . . ? C21_2 C23_2 H23A_2 109.5 . . ? C21_2 C23_2 H23B_2 109.5 . . ? H23A_2 C23_2 H23B_2 109.5 . . ? C21_2 C23_2 H23C_2 109.5 . . ? H23A_2 C23_2 H23C_2 109.5 . . ? H23B_2 C23_2 H23C_2 109.5 . . ? N51_2 C24_2 C12_2 121.1(19) . . ? N51_2 C24_2 H24_2 119.5 . . ? C12_2 C24_2 H24_2 119.5 . . ? C32_2 N31_2 C40_2 121.1(18) . . ? C32_2 N31_2 Zn3_2 106.3(14) . . ? C40_2 N31_2 Zn3_2 132.4(14) . . ? N31_2 C32_2 C44_2 118.7(17) . . ? N31_2 C32_2 C33_2 123.9(18) . . ? C44_2 C32_2 C33_2 117.3(17) . . ? C34_2 C33_2 C32_2 114.1(19) . . ? C34_2 C33_2 H33_2 123.0 . . ? C32_2 C33_2 H33_2 123.0 . . ? C35_2 C34_2 C33_2 129(2) . . ? C35_2 C34_2 H34_2 115.6 . . ? C33_2 C34_2 H34_2 115.6 . . ? C34_2 C35_2 C36_2 130(2) . . ? C34_2 C35_2 C40_2 115(2) . . ? C36_2 C35_2 C40_2 115(2) . . ? C37_2 C36_2 C35_2 127(3) . . ? C37_2 C36_2 H36_2 116.5 . . ? C35_2 C36_2 H36_2 116.5 . . ? C36_2 C37_2 C38_2 117(3) . . ? C36_2 C37_2 H37_2 121.4 . . ? C38_2 C37_2 H37_2 121.4 . . ? C39_2 C38_2 C37_2 120(2) . . ? C39_2 C38_2 H38_2 120.2 . . ? C37_2 C38_2 H38_2 120.2 . . ? C40_2 C39_2 C38_2 121(2) . . ? C40_2 C39_2 C41_2 126(2) . . ? C38_2 C39_2 C41_2 113(2) . . ? N31_2 C40_2 C39_2 125(2) . . ? N31_2 C40_2 C35_2 117.4(18) . . ? C39_2 C40_2 C35_2 118(2) . . ? C43_2 C41_2 C39_2 111(2) . . ? C43_2 C41_2 C42_2 113(2) . . ? C39_2 C41_2 C42_2 112(2) . . ? C43_2 C41_2 H41_2 107.1 . . ? C39_2 C41_2 H41_2 107.1 . . ? C42_2 C41_2 H41_2 107.1 . . ? C41_2 C42_2 H42A_2 109.5 . . ? C41_2 C42_2 H42B_2 109.5 . . ? H42A_2 C42_2 H42B_2 109.5 . . ? C41_2 C42_2 H42C_2 109.5 . . ? H42A_2 C42_2 H42C_2 109.5 . . ? H42B_2 C42_2 H42C_2 109.5 . . ? C41_2 C43_2 H43A_2 109.5 . . ? C41_2 C43_2 H43B_2 109.5 . . ? H43A_2 C43_2 H43B_2 109.5 . . ? C41_2 C43_2 H43C_2 109.5 . . ? H43A_2 C43_2 H43C_2 109.5 . . ? H43B_2 C43_2 H43C_2 109.5 . . ? N52_2 C44_2 C32_2 124.8(18) . . ? N52_2 C44_2 H44_2 117.6 . . ? C32_2 C44_2 H44_2 117.6 . . ? C24_2 N51_2 C51_2 116.9(16) . . ? C24_2 N51_2 Zn4_2 109.8(15) . . ? C51_2 N51_2 Zn4_2 133.2(13) . . ? C44_2 N52_2 C52_2 120.2(17) . . ? C44_2 N52_2 Zn3_2 106.0(14) . . ? C52_2 N52_2 Zn3_2 133.7(13) . . ? N51_2 C51_2 C52_2 110.4(15) . . ? N51_2 C51_2 C56_2 110.0(16) . . ? C52_2 C51_2 C56_2 109.9(17) . . ? N51_2 C51_2 H51_2 108.8 . . ? C52_2 C51_2 H51_2 108.8 . . ? C56_2 C51_2 H51_2 108.8 . . ? N52_2 C52_2 C53_2 109.8(17) . . ? N52_2 C52_2 C51_2 112.4(16) . . ? C53_2 C52_2 C51_2 107.8(16) . . ? N52_2 C52_2 H52_2 108.9 . . ? C53_2 C52_2 H52_2 108.9 . . ? C51_2 C52_2 H52_2 108.9 . . ? C52_2 C53_2 C54_2 114.1(18) . . ? C52_2 C53_2 H53A_2 108.7 . . ? C54_2 C53_2 H53A_2 108.7 . . ? C52_2 C53_2 H53B_2 108.7 . . ? C54_2 C53_2 H53B_2 108.7 . . ? H53A_2 C53_2 H53B_2 107.6 . . ? C53_2 C54_2 C55_2 111.7(18) . . ? C53_2 C54_2 H54A_2 109.3 . . ? C55_2 C54_2 H54A_2 109.3 . . ? C53_2 C54_2 H54B_2 109.3 . . ? C55_2 C54_2 H54B_2 109.3 . . ? H54A_2 C54_2 H54B_2 108.0 . . ? C56_2 C55_2 C54_2 106.6(17) . . ? C56_2 C55_2 H55A_2 110.4 . . ? C54_2 C55_2 H55A_2 110.4 . . ? C56_2 C55_2 H55B_2 110.4 . . ? C54_2 C55_2 H55B_2 110.4 . . ? H55A_2 C55_2 H55B_2 108.6 . . ? C55_2 C56_2 C51_2 112.3(19) . . ? C55_2 C56_2 H56A_2 109.1 . . ? C51_2 C56_2 H56A_2 109.1 . . ? C55_2 C56_2 H56B_2 109.1 . . ? C51_2 C56_2 H56B_2 109.1 . . ? H56A_2 C56_2 H56B_2 107.9 . . ? 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 N51_1 Zn2_1 N11_1 C20_1 169.2(19) . . . . ? Cl3_1 Zn2_1 N11_1 C20_1 58.1(18) . . . . ? Cl4_1 Zn2_1 N11_1 C20_1 -87.9(18) . . . . ? N51_1 Zn2_1 N11_1 C12_1 -1.0(13) . . . . ? Cl3_1 Zn2_1 N11_1 C12_1 -112.1(12) . . . . ? Cl4_1 Zn2_1 N11_1 C12_1 101.9(12) . . . . ? C20_1 N11_1 C12_1 C24_1 -177(2) . . . . ? Zn2_1 N11_1 C12_1 C24_1 -6(3) . . . . ? C20_1 N11_1 C12_1 C13_1 6(3) . . . . ? Zn2_1 N11_1 C12_1 C13_1 176.3(17) . . . . ? N11_1 C12_1 C13_1 C14_1 -9(3) . . . . ? C24_1 C12_1 C13_1 C14_1 174(2) . . . . ? C12_1 C13_1 C14_1 C15_1 4(3) . . . . ? C13_1 C14_1 C15_1 C16_1 -172(2) . . . . ? C13_1 C14_1 C15_1 C20_1 3(3) . . . . ? C14_1 C15_1 C16_1 C17_1 -177(2) . . . . ? C20_1 C15_1 C16_1 C17_1 8(3) . . . . ? C15_1 C16_1 C17_1 C18_1 0(3) . . . . ? C16_1 C17_1 C18_1 C19_1 -2(4) . . . . ? C17_1 C18_1 C19_1 C20_1 -3(4) . . . . ? C17_1 C18_1 C19_1 C21_1 176(2) . . . . ? C18_1 C19_1 C20_1 N11_1 -172(2) . . . . ? C21_1 C19_1 C20_1 N11_1 9(4) . . . . ? C18_1 C19_1 C20_1 C15_1 10(3) . . . . ? C21_1 C19_1 C20_1 C15_1 -168(2) . . . . ? C12_1 N11_1 C20_1 C19_1 -176(2) . . . . ? Zn2_1 N11_1 C20_1 C19_1 16(3) . . . . ? C12_1 N11_1 C20_1 C15_1 2(3) . . . . ? Zn2_1 N11_1 C20_1 C15_1 -166.1(13) . . . . ? C14_1 C15_1 C20_1 C19_1 172(2) . . . . ? C16_1 C15_1 C20_1 C19_1 -13(3) . . . . ? C14_1 C15_1 C20_1 N11_1 -6(3) . . . . ? C16_1 C15_1 C20_1 N11_1 169.2(18) . . . . ? C20_1 C19_1 C21_1 C23_1 100(3) . . . . ? C18_1 C19_1 C21_1 C23_1 -79(3) . . . . ? C20_1 C19_1 C21_1 C22_1 -144(2) . . . . ? C18_1 C19_1 C21_1 C22_1 37(3) . . . . ? N11_1 C12_1 C24_1 N51_1 15(3) . . . . ? C13_1 C12_1 C24_1 N51_1 -168(2) . . . . ? N52_1 Zn1_1 N31_1 C32_1 -5.1(14) . . . . ? Cl2_1 Zn1_1 N31_1 C32_1 104.7(13) . . . . ? Cl1_1 Zn1_1 N31_1 C32_1 -105.2(14) . . . . ? N52_1 Zn1_1 N31_1 C40_1 171(2) . . . . ? Cl2_1 Zn1_1 N31_1 C40_1 -79(2) . . . . ? Cl1_1 Zn1_1 N31_1 C40_1 71(2) . . . . ? C40_1 N31_1 C32_1 C44_1 -171(2) . . . . ? Zn1_1 N31_1 C32_1 C44_1 6(2) . . . . ? C40_1 N31_1 C32_1 C33_1 3(3) . . . . ? Zn1_1 N31_1 C32_1 C33_1 180.0(17) . . . . ? N31_1 C32_1 C33_1 C34_1 -5(3) . . . . ? C44_1 C32_1 C33_1 C34_1 169(2) . . . . ? C32_1 C33_1 C34_1 C35_1 5(4) . . . . ? C33_1 C34_1 C35_1 C36_1 175(2) . . . . ? C33_1 C34_1 C35_1 C40_1 -2(3) . . . . ? C40_1 C35_1 C36_1 C37_1 -9(4) . . . . ? C34_1 C35_1 C36_1 C37_1 174(2) . . . . ? C35_1 C36_1 C37_1 C38_1 15(4) . . . . ? C36_1 C37_1 C38_1 C39_1 -16(5) . . . . ? C37_1 C38_1 C39_1 C40_1 10(5) . . . . ? C37_1 C38_1 C39_1 C41_1 -178(3) . . . . ? C32_1 N31_1 C40_1 C35_1 -1(3) . . . . ? Zn1_1 N31_1 C40_1 C35_1 -176.8(17) . . . . ? C32_1 N31_1 C40_1 C39_1 179(2) . . . . ? Zn1_1 N31_1 C40_1 C39_1 3(4) . . . . ? C36_1 C35_1 C40_1 N31_1 -177(2) . . . . ? C34_1 C35_1 C40_1 N31_1 0(3) . . . . ? C36_1 C35_1 C40_1 C39_1 3(3) . . . . ? C34_1 C35_1 C40_1 C39_1 -179.9(19) . . . . ? C38_1 C39_1 C40_1 N31_1 178(3) . . . . ? C41_1 C39_1 C40_1 N31_1 6(3) . . . . ? C38_1 C39_1 C40_1 C35_1 -2(4) . . . . ? C41_1 C39_1 C40_1 C35_1 -174.4(19) . . . . ? C38_1 C39_1 C41_1 C43_1 -58(3) . . . . ? C40_1 C39_1 C41_1 C43_1 115(2) . . . . ? C38_1 C39_1 C41_1 C42_1 67(3) . . . . ? C40_1 C39_1 C41_1 C42_1 -120(2) . . . . ? N31_1 C32_1 C44_1 N52_1 -4(3) . . . . ? C33_1 C32_1 C44_1 N52_1 -178(2) . . . . ? C12_1 C24_1 N51_1 C51_1 176.7(18) . . . . ? C12_1 C24_1 N51_1 Zn2_1 -14(3) . . . . ? N11_1 Zn2_1 N51_1 C24_1 8.2(16) . . . . ? Cl3_1 Zn2_1 N51_1 C24_1 118.4(15) . . . . ? Cl4_1 Zn2_1 N51_1 C24_1 -107.0(15) . . . . ? N11_1 Zn2_1 N51_1 C51_1 176.3(16) . . . . ? Cl3_1 Zn2_1 N51_1 C51_1 -73.4(15) . . . . ? Cl4_1 Zn2_1 N51_1 C51_1 61.2(15) . . . . ? C32_1 C44_1 N52_1 C52_1 178.7(18) . . . . ? C32_1 C44_1 N52_1 Zn1_1 -1(3) . . . . ? N31_1 Zn1_1 N52_1 C44_1 3.4(16) . . . . ? Cl2_1 Zn1_1 N52_1 C44_1 -116.9(15) . . . . ? Cl1_1 Zn1_1 N52_1 C44_1 112.7(15) . . . . ? N31_1 Zn1_1 N52_1 C52_1 -176.3(17) . . . . ? Cl2_1 Zn1_1 N52_1 C52_1 63.4(16) . . . . ? Cl1_1 Zn1_1 N52_1 C52_1 -67.0(16) . . . . ? C24_1 N51_1 C51_1 C52_1 -58(2) . . . . ? Zn2_1 N51_1 C51_1 C52_1 134.9(14) . . . . ? C24_1 N51_1 C51_1 C56_1 69(2) . . . . ? Zn2_1 N51_1 C51_1 C56_1 -98.6(18) . . . . ? C44_1 N52_1 C52_1 C53_1 88(2) . . . . ? Zn1_1 N52_1 C52_1 C53_1 -92.1(19) . . . . ? C44_1 N52_1 C52_1 C51_1 -39(3) . . . . ? Zn1_1 N52_1 C52_1 C51_1 140.9(15) . . . . ? N51_1 C51_1 C52_1 N52_1 -46(2) . . . . ? C56_1 C51_1 C52_1 N52_1 -174.3(18) . . . . ? N51_1 C51_1 C52_1 C53_1 -173.5(16) . . . . ? C56_1 C51_1 C52_1 C53_1 58(2) . . . . ? N52_1 C52_1 C53_1 C54_1 168.7(15) . . . . ? C51_1 C52_1 C53_1 C54_1 -61(2) . . . . ? C52_1 C53_1 C54_1 C55_1 59(2) . . . . ? C53_1 C54_1 C55_1 C56_1 -56(3) . . . . ? C54_1 C55_1 C56_1 C51_1 52(3) . . . . ? N51_1 C51_1 C56_1 C55_1 -179.2(18) . . . . ? C52_1 C51_1 C56_1 C55_1 -51(3) . . . . ? N51_2 Zn4_2 N11_2 C20_2 -168(2) . . . . ? Cl3_2 Zn4_2 N11_2 C20_2 -53(2) . . . . ? Cl4_2 Zn4_2 N11_2 C20_2 84(2) . . . . ? N51_2 Zn4_2 N11_2 C12_2 0.0(14) . . . . ? Cl3_2 Zn4_2 N11_2 C12_2 115.8(13) . . . . ? Cl4_2 Zn4_2 N11_2 C12_2 -107.7(13) . . . . ? C20_2 N11_2 C12_2 C24_2 174(2) . . . . ? Zn4_2 N11_2 C12_2 C24_2 3(2) . . . . ? C20_2 N11_2 C12_2 C13_2 3(3) . . . . ? Zn4_2 N11_2 C12_2 C13_2 -168.2(19) . . . . ? N11_2 C12_2 C13_2 C14_2 -1(4) . . . . ? C24_2 C12_2 C13_2 C14_2 -172(3) . . . . ? C12_2 C13_2 C14_2 C15_2 4(4) . . . . ? C13_2 C14_2 C15_2 C16_2 173(3) . . . . ? C13_2 C14_2 C15_2 C20_2 -9(4) . . . . ? C14_2 C15_2 C16_2 C17_2 -179(3) . . . . ? C20_2 C15_2 C16_2 C17_2 3(4) . . . . ? C15_2 C16_2 C17_2 C18_2 -5(4) . . . . ? C16_2 C17_2 C18_2 C19_2 3(4) . . . . ? C17_2 C18_2 C19_2 C20_2 0(4) . . . . ? C17_2 C18_2 C19_2 C21_2 -173(2) . . . . ? C12_2 N11_2 C20_2 C19_2 -179(2) . . . . ? Zn4_2 N11_2 C20_2 C19_2 -11(3) . . . . ? C12_2 N11_2 C20_2 C15_2 -8(3) . . . . ? Zn4_2 N11_2 C20_2 C15_2 159.2(17) . . . . ? C18_2 C19_2 C20_2 N11_2 170(2) . . . . ? C21_2 C19_2 C20_2 N11_2 -18(3) . . . . ? C18_2 C19_2 C20_2 C15_2 -1(3) . . . . ? C21_2 C19_2 C20_2 C15_2 171(2) . . . . ? C16_2 C15_2 C20_2 N11_2 -171(2) . . . . ? C14_2 C15_2 C20_2 N11_2 11(3) . . . . ? C16_2 C15_2 C20_2 C19_2 0(3) . . . . ? C14_2 C15_2 C20_2 C19_2 -178(2) . . . . ? C18_2 C19_2 C21_2 C23_2 84(3) . . . . ? C20_2 C19_2 C21_2 C23_2 -89(3) . . . . ? C18_2 C19_2 C21_2 C22_2 -46(3) . . . . ? C20_2 C19_2 C21_2 C22_2 141(2) . . . . ? N11_2 C12_2 C24_2 N51_2 -6(3) . . . . ? C13_2 C12_2 C24_2 N51_2 165(2) . . . . ? N52_2 Zn3_2 N31_2 C32_2 1.0(14) . . . . ? Cl2_2 Zn3_2 N31_2 C32_2 -107.2(13) . . . . ? Cl1_2 Zn3_2 N31_2 C32_2 111.4(13) . . . . ? N52_2 Zn3_2 N31_2 C40_2 -175(2) . . . . ? Cl2_2 Zn3_2 N31_2 C40_2 77(2) . . . . ? Cl1_2 Zn3_2 N31_2 C40_2 -64(2) . . . . ? C40_2 N31_2 C32_2 C44_2 180(2) . . . . ? Zn3_2 N31_2 C32_2 C44_2 4(2) . . . . ? C40_2 N31_2 C32_2 C33_2 3(3) . . . . ? Zn3_2 N31_2 C32_2 C33_2 -173.7(17) . . . . ? N31_2 C32_2 C33_2 C34_2 -2(3) . . . . ? C44_2 C32_2 C33_2 C34_2 -179.2(19) . . . . ? C32_2 C33_2 C34_2 C35_2 -1(4) . . . . ? C33_2 C34_2 C35_2 C36_2 172(2) . . . . ? C33_2 C34_2 C35_2 C40_2 2(4) . . . . ? C34_2 C35_2 C36_2 C37_2 173(3) . . . . ? C40_2 C35_2 C36_2 C37_2 -18(4) . . . . ? C35_2 C36_2 C37_2 C38_2 18(5) . . . . ? C36_2 C37_2 C38_2 C39_2 -12(4) . . . . ? C37_2 C38_2 C39_2 C40_2 7(4) . . . . ? C37_2 C38_2 C39_2 C41_2 -178(2) . . . . ? C32_2 N31_2 C40_2 C39_2 176(2) . . . . ? Zn3_2 N31_2 C40_2 C39_2 -9(3) . . . . ? C32_2 N31_2 C40_2 C35_2 -1(3) . . . . ? Zn3_2 N31_2 C40_2 C35_2 174.5(15) . . . . ? C38_2 C39_2 C40_2 N31_2 177(2) . . . . ? C41_2 C39_2 C40_2 N31_2 2(4) . . . . ? C38_2 C39_2 C40_2 C35_2 -7(3) . . . . ? C41_2 C39_2 C40_2 C35_2 179(2) . . . . ? C34_2 C35_2 C40_2 N31_2 -2(3) . . . . ? C36_2 C35_2 C40_2 N31_2 -173(2) . . . . ? C34_2 C35_2 C40_2 C39_2 -178(2) . . . . ? C36_2 C35_2 C40_2 C39_2 10(3) . . . . ? C40_2 C39_2 C41_2 C43_2 -115(3) . . . . ? C38_2 C39_2 C41_2 C43_2 70(3) . . . . ? C40_2 C39_2 C41_2 C42_2 118(3) . . . . ? C38_2 C39_2 C41_2 C42_2 -57(3) . . . . ? N31_2 C32_2 C44_2 N52_2 -10(3) . . . . ? C33_2 C32_2 C44_2 N52_2 168(2) . . . . ? C12_2 C24_2 N51_2 C51_2 -178(2) . . . . ? C12_2 C24_2 N51_2 Zn4_2 6(3) . . . . ? N11_2 Zn4_2 N51_2 C24_2 -3.0(16) . . . . ? Cl3_2 Zn4_2 N51_2 C24_2 -112.9(16) . . . . ? Cl4_2 Zn4_2 N51_2 C24_2 113.8(16) . . . . ? N11_2 Zn4_2 N51_2 C51_2 -178.6(18) . . . . ? Cl3_2 Zn4_2 N51_2 C51_2 71.6(18) . . . . ? Cl4_2 Zn4_2 N51_2 C51_2 -61.8(18) . . . . ? C32_2 C44_2 N52_2 C52_2 -173.6(19) . . . . ? C32_2 C44_2 N52_2 Zn3_2 10(3) . . . . ? N31_2 Zn3_2 N52_2 C44_2 -5.1(14) . . . . ? Cl2_2 Zn3_2 N52_2 C44_2 108.3(14) . . . . ? Cl1_2 Zn3_2 N52_2 C44_2 -114.9(13) . . . . ? N31_2 Zn3_2 N52_2 C52_2 178.7(19) . . . . ? Cl2_2 Zn3_2 N52_2 C52_2 -67.9(18) . . . . ? Cl1_2 Zn3_2 N52_2 C52_2 68.9(18) . . . . ? C24_2 N51_2 C51_2 C52_2 131(2) . . . . ? Zn4_2 N51_2 C51_2 C52_2 -54(2) . . . . ? C24_2 N51_2 C51_2 C56_2 -107(2) . . . . ? Zn4_2 N51_2 C51_2 C56_2 68(2) . . . . ? C44_2 N52_2 C52_2 C53_2 -113(2) . . . . ? Zn3_2 N52_2 C52_2 C53_2 63(2) . . . . ? C44_2 N52_2 C52_2 C51_2 127(2) . . . . ? Zn3_2 N52_2 C52_2 C51_2 -57(2) . . . . ? N51_2 C51_2 C52_2 N52_2 -58(2) . . . . ? C56_2 C51_2 C52_2 N52_2 -179.3(16) . . . . ? N51_2 C51_2 C52_2 C53_2 -179.0(16) . . . . ? C56_2 C51_2 C52_2 C53_2 60(2) . . . . ? N52_2 C52_2 C53_2 C54_2 -179.8(16) . . . . ? C51_2 C52_2 C53_2 C54_2 -57(2) . . . . ? C52_2 C53_2 C54_2 C55_2 54(2) . . . . ? C53_2 C54_2 C55_2 C56_2 -52(2) . . . . ? C54_2 C55_2 C56_2 C51_2 58(2) . . . . ? N51_2 C51_2 C56_2 C55_2 173.8(16) . . . . ? C52_2 C51_2 C56_2 C55_2 -65(2) . . . . ? _diffrn_measured_fraction_theta_max 0.848 _diffrn_reflns_theta_full 28.44 _diffrn_measured_fraction_theta_full 0.848 _refine_diff_density_max 0.841 _refine_diff_density_min -1.387 _refine_diff_density_rms 0.140