# Electronic Supplementary Material (ESI) for RSC Advances # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'RSC Advances' _journal_coden_cambridge 1500 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Yunwu Li' _publ_contact_author_email lyw5251851@163.com _publ_author_name 'Xian-He Bu' data_CCP-13 _database_code_depnum_ccdc_archive 'CCDC 857789' #TrackingRef '- CCPs_13_14.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C16 H12 Cl2 Hg N12 O2' _chemical_formula_weight 675.87 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' Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Tetragonal _symmetry_space_group_name_H-M P43212 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y+1/2, x+1/2, z+3/4' 'y+1/2, -x+1/2, z+1/4' '-x+1/2, y+1/2, -z+3/4' 'x+1/2, -y+1/2, -z+1/4' 'y, x, -z' '-y, -x, -z+1/2' _cell_length_a 17.103(2) _cell_length_b 17.103(2) _cell_length_c 7.1526(14) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2092.3(6) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description needle _exptl_crystal_colour Yellow _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.146 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1288 _exptl_absorpt_coefficient_mu 7.656 _exptl_absorpt_correction_type Multi-Scan _exptl_absorpt_correction_T_min 0.7602 _exptl_absorpt_correction_T_max 0.7602 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 SCX-MINI _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 18390 _diffrn_reflns_av_R_equivalents 0.0508 _diffrn_reflns_av_sigmaI/netI 0.0272 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_theta_min 3.09 _diffrn_reflns_theta_max 25.00 _reflns_number_total 1849 _reflns_number_gt 1767 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku/MSC Inc., 2005)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _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^)+(0.0104P)^2^+1.0871P] 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 0.000(9) _refine_ls_number_reflns 1849 _refine_ls_number_parameters 150 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0253 _refine_ls_R_factor_gt 0.0225 _refine_ls_wR_factor_ref 0.0396 _refine_ls_wR_factor_gt 0.0391 _refine_ls_goodness_of_fit_ref 1.171 _refine_ls_restrained_S_all 1.171 _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 C1 C 0.5382(3) 0.8275(3) 0.1348(6) 0.0350(12) Uani 1 1 d . . . H1 H 0.4994 0.8644 0.1130 0.042 Uiso 1 1 calc R . . C2 C 0.6032(3) 0.8487(3) 0.2307(7) 0.0349(11) Uani 1 1 d . . . H2 H 0.6099 0.9001 0.2695 0.042 Uiso 1 1 calc R . . C3 C 0.6594(3) 0.7932(2) 0.2703(6) 0.0322(10) Uani 1 1 d . . . H3 H 0.7032 0.8060 0.3408 0.039 Uiso 1 1 calc R . . Hg1 Hg 0.335581(10) 0.664419(10) 0.2500 0.02968(7) Uani 1 2 d S . . C8 C 0.3834(2) 0.5125(2) -0.0163(6) 0.0198(9) Uani 1 1 d . . . C7 C 0.4677(2) 0.5257(2) 0.0086(5) 0.0191(8) Uani 1 1 d . . . N4 N 0.25928(18) 0.5322(2) -0.0057(6) 0.0297(8) Uani 1 1 d . . . N5 N 0.2735(2) 0.4722(2) -0.1169(5) 0.0329(10) Uani 1 1 d . . . N3 N 0.3285(2) 0.55881(19) 0.0584(4) 0.0237(8) Uani 1 1 d . . . N6 N 0.3518(2) 0.4583(2) -0.1235(5) 0.0289(10) Uani 1 1 d . . . N2 N 0.48880(18) 0.60005(18) 0.0406(4) 0.0187(8) Uani 1 1 d . . . C6 C 0.5645(2) 0.6194(2) 0.0332(5) 0.0164(9) Uani 1 1 d . . . N1 N 0.5287(2) 0.75405(19) 0.0705(5) 0.0248(9) Uani 1 1 d . . . C4 C 0.6492(2) 0.7175(2) 0.2026(5) 0.0231(10) Uani 1 1 d . . . H4 H 0.6867 0.6795 0.2269 0.028 Uiso 1 1 calc R . . C5 C 0.5842(2) 0.6991(2) 0.1007(5) 0.0194(10) Uani 1 1 d . . . O1 O 0.0874(2) 0.47262(19) 0.7998(5) 0.0547(11) Uani 1 1 d . . . Cl1 Cl 0.34936(7) 0.77281(7) 0.0228(2) 0.0444(3) Uani 1 1 d . . . H1WB H 0.1397 0.4570 0.8236 0.067 Uiso 1 1 d R . . H1WA H 0.0565 0.4465 0.8786 0.067 Uiso 1 1 d 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 C1 0.036(3) 0.019(2) 0.049(3) 0.004(2) 0.004(2) 0.000(2) C2 0.041(3) 0.020(2) 0.043(3) -0.007(3) 0.012(3) -0.006(2) C3 0.025(2) 0.039(2) 0.033(2) -0.007(2) 0.000(3) -0.011(2) Hg1 0.02829(8) 0.02829(8) 0.03247(11) -0.00656(10) -0.00656(10) 0.00409(12) C8 0.017(2) 0.022(2) 0.020(2) 0.002(2) -0.002(2) -0.0034(17) C7 0.024(2) 0.017(2) 0.0165(16) -0.009(2) 0.001(2) -0.0035(14) N4 0.0175(18) 0.035(2) 0.036(2) -0.004(2) -0.005(2) -0.0011(15) N5 0.028(2) 0.037(2) 0.033(2) -0.008(2) -0.0025(18) -0.0065(18) N3 0.0201(19) 0.0223(18) 0.0286(19) -0.0088(15) -0.0024(18) 0.0015(17) N6 0.031(2) 0.027(2) 0.029(2) -0.0124(16) 0.0058(18) -0.0078(18) N2 0.0154(17) 0.0222(18) 0.0183(19) -0.0010(15) 0.0030(15) -0.0006(14) C6 0.020(2) 0.019(2) 0.010(2) 0.0029(17) -0.0033(17) -0.0016(16) N1 0.035(2) 0.0109(18) 0.029(2) 0.0019(15) 0.0022(17) 0.0032(15) C4 0.023(2) 0.015(2) 0.032(2) -0.0020(17) 0.0038(19) 0.0007(17) C5 0.021(2) 0.019(2) 0.019(2) -0.0006(18) 0.0039(19) -0.0031(18) O1 0.058(2) 0.040(2) 0.066(3) 0.0025(19) -0.010(2) -0.0022(18) Cl1 0.0294(7) 0.0450(7) 0.0587(8) 0.0180(7) -0.0061(7) 0.0025(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 C1 N1 1.347(6) . ? C1 C2 1.356(6) . ? C1 H1 0.9300 . ? C2 C3 1.379(6) . ? C2 H2 0.9300 . ? C3 C4 1.392(5) . ? C3 H3 0.9300 . ? Hg1 N3 2.271(3) 8_665 ? Hg1 N3 2.271(3) . ? Hg1 Cl1 2.4763(13) . ? Hg1 Cl1 2.4763(13) 8_665 ? C8 N6 1.319(5) . ? C8 N3 1.340(5) . ? C8 C7 1.470(5) . ? C7 N2 1.341(5) . ? C7 C7 1.410(6) 7 ? N4 N5 1.320(5) . ? N4 N3 1.349(5) . ? N5 N6 1.361(5) . ? N2 C6 1.337(5) . ? C6 C6 1.411(7) 7 ? C6 C5 1.485(5) . ? N1 C5 1.353(5) . ? C4 C5 1.366(5) . ? C4 H4 0.9300 . ? O1 H1WB 0.9504 . ? O1 H1WA 0.8915 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 C1 C2 121.4(4) . . ? N1 C1 H1 119.3 . . ? C2 C1 H1 119.3 . . ? C1 C2 C3 119.4(4) . . ? C1 C2 H2 120.3 . . ? C3 C2 H2 120.3 . . ? C2 C3 C4 118.8(4) . . ? C2 C3 H3 120.6 . . ? C4 C3 H3 120.6 . . ? N3 Hg1 N3 116.69(17) 8_665 . ? N3 Hg1 Cl1 106.29(9) 8_665 . ? N3 Hg1 Cl1 101.80(9) . . ? N3 Hg1 Cl1 101.80(9) 8_665 8_665 ? N3 Hg1 Cl1 106.29(9) . 8_665 ? Cl1 Hg1 Cl1 124.96(6) . 8_665 ? N6 C8 N3 111.1(3) . . ? N6 C8 C7 125.5(4) . . ? N3 C8 C7 123.2(3) . . ? N2 C7 C7 119.5(2) . 7 ? N2 C7 C8 115.6(3) . . ? C7 C7 C8 124.8(2) 7 . ? N5 N4 N3 107.8(3) . . ? N4 N5 N6 109.8(3) . . ? C8 N3 N4 106.3(3) . . ? C8 N3 Hg1 132.4(3) . . ? N4 N3 Hg1 121.4(3) . . ? C8 N6 N5 105.1(3) . . ? C6 N2 C7 119.3(3) . . ? N2 C6 C6 119.5(2) . 7 ? N2 C6 C5 115.8(3) . . ? C6 C6 C5 124.7(2) 7 . ? C1 N1 C5 120.5(4) . . ? C5 C4 C3 120.1(4) . . ? C5 C4 H4 120.0 . . ? C3 C4 H4 120.0 . . ? N1 C5 C4 119.7(4) . . ? N1 C5 C6 115.2(3) . . ? C4 C5 C6 124.7(4) . . ? H1WB O1 H1WA 107.7 . . ? 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 N1 C1 C2 C3 -2.8(7) . . . . ? C1 C2 C3 C4 3.0(7) . . . . ? N6 C8 C7 N2 148.4(4) . . . . ? N3 C8 C7 N2 -26.5(6) . . . . ? N6 C8 C7 C7 -28.1(8) . . . 7 ? N3 C8 C7 C7 157.1(5) . . . 7 ? N3 N4 N5 N6 1.2(5) . . . . ? N6 C8 N3 N4 -0.1(5) . . . . ? C7 C8 N3 N4 175.4(4) . . . . ? N6 C8 N3 Hg1 -178.9(3) . . . . ? C7 C8 N3 Hg1 -3.3(6) . . . . ? N5 N4 N3 C8 -0.7(5) . . . . ? N5 N4 N3 Hg1 178.3(3) . . . . ? N3 Hg1 N3 C8 -27.0(3) 8_665 . . . ? Cl1 Hg1 N3 C8 88.2(4) . . . . ? Cl1 Hg1 N3 C8 -139.7(4) 8_665 . . . ? N3 Hg1 N3 N4 154.3(3) 8_665 . . . ? Cl1 Hg1 N3 N4 -90.5(3) . . . . ? Cl1 Hg1 N3 N4 41.6(3) 8_665 . . . ? N3 C8 N6 N5 0.8(5) . . . . ? C7 C8 N6 N5 -174.6(4) . . . . ? N4 N5 N6 C8 -1.2(5) . . . . ? C7 C7 N2 C6 7.9(6) 7 . . . ? C8 C7 N2 C6 -168.7(3) . . . . ? C7 N2 C6 C6 8.9(6) . . . 7 ? C7 N2 C6 C5 -170.2(3) . . . . ? C2 C1 N1 C5 0.2(6) . . . . ? C2 C3 C4 C5 -0.6(6) . . . . ? C1 N1 C5 C4 2.2(6) . . . . ? C1 N1 C5 C6 176.3(4) . . . . ? C3 C4 C5 N1 -2.0(6) . . . . ? C3 C4 C5 C6 -175.4(4) . . . . ? N2 C6 C5 N1 -32.6(5) . . . . ? C6 C6 C5 N1 148.4(5) 7 . . . ? N2 C6 C5 C4 141.1(4) . . . . ? C6 C6 C5 C4 -37.9(7) 7 . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.438 _refine_diff_density_min -0.428 _refine_diff_density_rms 0.074 data_CCP-14 _database_code_depnum_ccdc_archive 'CCDC 857790' #TrackingRef '- CCPs_13_14.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C42 H42 N30 O2 Zn3' _chemical_formula_weight 1195.23 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' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M P212121 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 11.807(2) _cell_length_b 18.175(4) _cell_length_c 23.693(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 5084.3(18) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Block _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.561 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2439 _exptl_absorpt_coefficient_mu 1.475 _exptl_absorpt_correction_type Multi-Scan _exptl_absorpt_correction_T_min 0.7602 _exptl_absorpt_correction_T_max 0.7602 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 SCX-MINI _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 43694 _diffrn_reflns_av_R_equivalents 0.1139 _diffrn_reflns_av_sigmaI/netI 0.0915 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 3.10 _diffrn_reflns_theta_max 25.00 _reflns_number_total 8937 _reflns_number_gt 7200 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku/MSC Inc., 2005)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _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 _chemical_absolute_configuration unk _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0671P)^2^+1.1301P] 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 0.045(18) _refine_ls_number_reflns 8937 _refine_ls_number_parameters 703 _refine_ls_number_restraints 30 _refine_ls_R_factor_all 0.0916 _refine_ls_R_factor_gt 0.0697 _refine_ls_wR_factor_ref 0.1530 _refine_ls_wR_factor_gt 0.1445 _refine_ls_goodness_of_fit_ref 1.146 _refine_ls_restrained_S_all 1.156 _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 C1 C 0.1889(6) -0.0474(4) 0.1575(3) 0.0210(17) Uani 1 1 d . . . C2 C 0.3731(8) -0.0404(6) 0.3062(4) 0.048(2) Uani 1 1 d . . . C3 C 0.3249(8) 0.3203(5) 0.5624(4) 0.049(3) Uani 1 1 d . . . H3A H 0.3680 0.3551 0.5849 0.059 Uiso 1 1 calc R . . H3B H 0.3635 0.3123 0.5268 0.059 Uiso 1 1 calc R . . C4 C 0.2035(7) 0.3469(4) 0.5532(4) 0.035(2) Uani 1 1 d . . . C5 C 0.3421(7) -0.0713(5) 0.2119(4) 0.045(2) Uani 1 1 d . . . C6 C 0.1451(6) 0.2254(5) 0.5364(3) 0.029(2) Uani 1 1 d . . . C7 C -0.3879(10) -0.2077(6) 0.4790(4) 0.064(3) Uani 1 1 d . . . H7A H -0.4301 -0.2475 0.4616 0.077 Uiso 1 1 calc R . . H7B H -0.3224 -0.1965 0.4558 0.077 Uiso 1 1 calc R . . C8 C 0.1380(8) 0.3151(5) 0.6067(4) 0.050(3) Uani 1 1 d . . . C9 C -0.4623(7) -0.1261(5) 0.5506(4) 0.040(2) Uani 1 1 d . . . H9A H -0.5214 -0.0943 0.5664 0.048 Uiso 1 1 calc R . . C10 C 0.3051(8) 0.2424(5) 0.5967(4) 0.057(3) Uani 1 1 d . . . H10A H 0.3386 0.2012 0.5767 0.068 Uiso 1 1 calc R . . H10B H 0.3362 0.2446 0.6345 0.068 Uiso 1 1 calc R . . C11 C 0.1090(6) 0.1695(4) 0.4521(3) 0.0205(15) Uani 1 1 d . . . C12 C -0.3529(8) -0.2275(5) 0.5388(5) 0.050(3) Uani 1 1 d . . . C13 C 0.1483(6) -0.0502(4) 0.0981(3) 0.0170(17) Uani 1 1 d . . . C14 C 0.0123(8) 0.3251(6) 0.6033(4) 0.053(3) Uani 1 1 d . . . H14A H -0.0221 0.3064 0.6371 0.080 Uiso 1 1 calc R . . H14B H -0.0165 0.2988 0.5713 0.080 Uiso 1 1 calc R . . H14C H -0.0049 0.3764 0.5995 0.080 Uiso 1 1 calc R . . C15 C 0.1942(9) 0.4270(5) 0.5409(4) 0.054(3) Uani 1 1 d . . . H15A H 0.2358 0.4382 0.5072 0.082 Uiso 1 1 calc R . . H15B H 0.2248 0.4546 0.5719 0.082 Uiso 1 1 calc R . . H15C H 0.1160 0.4398 0.5357 0.082 Uiso 1 1 calc R . . C16 C -0.4613(8) -0.2021(6) 0.5725(5) 0.056(3) Uani 1 1 d . . . C17 C 0.4243(10) -0.1215(7) 0.2902(5) 0.071(4) Uani 1 1 d . . . C18 C 0.1086(7) 0.2369(4) 0.4253(3) 0.0251(17) Uani 1 1 d . . . C19 C 0.0762(6) 0.2550(4) 0.3660(3) 0.0235(18) Uani 1 1 d . . . C20 C 0.2902(7) -0.0351(5) 0.2579(4) 0.034(2) Uani 1 1 d . . . C21 C -0.1480(6) 0.0401(4) 0.5932(3) 0.0217(18) Uani 1 1 d . . . C22 C -0.1211(7) -0.0997(4) 0.5846(3) 0.0278(18) Uani 1 1 d . . . C23 C 0.0175(6) 0.0137(4) 0.2058(3) 0.0203(17) Uani 1 1 d . . . C24 C 0.1549(7) 0.2938(4) 0.5084(3) 0.030(2) Uani 1 1 d . . . C25 C -0.1847(6) -0.0361(4) 0.5829(3) 0.0245(17) Uani 1 1 d . . . C26 C -0.2765(7) -0.1661(5) 0.5591(4) 0.039(2) Uani 1 1 d . . . C27 C -0.0022(7) -0.1025(4) 0.6045(4) 0.034(2) Uani 1 1 d . . . C28 C 0.1342(5) -0.0152(4) 0.2031(3) 0.0169(16) Uani 1 1 d . . . C29 C -0.3436(6) -0.1028(5) 0.5635(3) 0.029(2) Uani 1 1 d . . . C30 C 0.1798(7) 0.2368(5) 0.5978(3) 0.038(2) Uani 1 1 d . . . H30A H 0.1495 0.2005 0.6244 0.045 Uiso 1 1 calc R . . C31 C 0.0889(6) 0.0941(4) 0.4302(3) 0.0271(18) Uani 1 1 d . . . C32 C 0.4557(9) -0.1003(7) 0.2313(5) 0.072(4) Uani 1 1 d . . . H32A H 0.4890 -0.1393 0.2081 0.086 Uiso 1 1 calc R . . C33 C -0.4445(10) -0.2091(7) 0.6362(4) 0.076(4) Uani 1 1 d . . . H33A H -0.5123 -0.1938 0.6553 0.114 Uiso 1 1 calc R . . H33B H -0.3825 -0.1785 0.6478 0.114 Uiso 1 1 calc R . . H33C H -0.4283 -0.2594 0.6456 0.114 Uiso 1 1 calc R . . C34 C -0.4667(9) -0.1360(6) 0.4875(5) 0.067(3) Uani 1 1 d . . . H34A H -0.4358 -0.0936 0.4680 0.080 Uiso 1 1 calc R . . H34B H -0.5434 -0.1448 0.4746 0.080 Uiso 1 1 calc R . . C35 C -0.5670(8) -0.2495(5) 0.5588(4) 0.060(3) Uani 1 1 d . . . H35A H -0.6305 -0.2319 0.5802 0.090 Uiso 1 1 calc R . . H35B H -0.5522 -0.2999 0.5684 0.090 Uiso 1 1 calc R . . H35C H -0.5838 -0.2459 0.5192 0.090 Uiso 1 1 calc R . . C36 C -0.3100(10) -0.3021(6) 0.5449(6) 0.082(4) Uani 1 1 d . . . H36A H -0.2433 -0.3080 0.5222 0.123 Uiso 1 1 calc R . . H36B H -0.3668 -0.3365 0.5329 0.123 Uiso 1 1 calc R . . H36C H -0.2915 -0.3111 0.5838 0.123 Uiso 1 1 calc R . . C37 C 0.1827(10) 0.3494(6) 0.6617(4) 0.062(3) Uani 1 1 d . . . H37A H 0.1414 0.3297 0.6932 0.093 Uiso 1 1 calc R . . H37B H 0.1728 0.4018 0.6604 0.093 Uiso 1 1 calc R . . H37C H 0.2616 0.3381 0.6659 0.093 Uiso 1 1 calc R . . C38 C 0.5308(9) -0.0259(8) 0.2379(5) 0.083(4) Uani 1 1 d . . . H38A H 0.6102 -0.0363 0.2446 0.100 Uiso 1 1 calc R . . H38B H 0.5228 0.0067 0.2057 0.100 Uiso 1 1 calc R . . C39 C 0.4747(8) 0.0017(9) 0.2871(5) 0.093(5) Uani 1 1 d . . . H39A H 0.4518 0.0520 0.2798 0.112 Uiso 1 1 calc R . . H39B H 0.5289 0.0027 0.3178 0.112 Uiso 1 1 calc R . . C40 C 0.3314(10) -0.0283(9) 0.3612(5) 0.102(5) Uani 1 1 d . . . H40A H 0.3056 0.0216 0.3645 0.152 Uiso 1 1 calc R . . H40B H 0.3906 -0.0371 0.3882 0.152 Uiso 1 1 calc R . . H40C H 0.2694 -0.0612 0.3684 0.152 Uiso 1 1 calc R . . C41 C 0.3439(12) -0.1796(8) 0.2971(6) 0.097(5) Uani 1 1 d . . . H41A H 0.2792 -0.1705 0.2736 0.145 Uiso 1 1 calc R . . H41B H 0.3203 -0.1819 0.3359 0.145 Uiso 1 1 calc R . . H41C H 0.3781 -0.2255 0.2866 0.145 Uiso 1 1 calc R . . C42 C 0.5255(11) -0.1394(8) 0.3290(5) 0.097(4) Uani 1 1 d U . . H42A H 0.5564 -0.1864 0.3188 0.145 Uiso 1 1 calc R . . H42B H 0.5004 -0.1408 0.3676 0.145 Uiso 1 1 calc R . . H42C H 0.5826 -0.1022 0.3248 0.145 Uiso 1 1 calc R . . N1 N -0.0080(5) 0.0649(3) 0.2439(3) 0.0264(16) Uani 1 1 d . . . N2 N 0.0553(5) -0.0591(4) 0.0199(3) 0.0359(19) Uani 1 1 d . . . N3 N -0.1229(6) 0.0764(4) 0.2413(3) 0.0367(17) Uani 1 1 d . . . N4 N 0.1628(5) -0.0526(4) 0.0070(3) 0.038(2) Uani 1 1 d . . . N5 N -0.1612(5) 0.0340(4) 0.2013(3) 0.0326(16) Uani 1 1 d . . . N6 N 0.1889(6) -0.0063(4) 0.2533(3) 0.0319(17) Uani 1 1 d . . . N7 N 0.2947(6) -0.0737(4) 0.1614(3) 0.0389(19) Uani 1 1 d . . . N8 N 0.0609(6) 0.3230(4) 0.3489(3) 0.0319(17) Uani 1 1 d . . . N9 N 0.0478(6) 0.2082(4) 0.3241(3) 0.0332(17) Uani 1 1 d . . . N10 N 0.1265(5) 0.1643(4) 0.5099(2) 0.0256(15) Uani 1 1 d . . . N11 N 0.1311(5) 0.3011(4) 0.4548(3) 0.0288(16) Uani 1 1 d . . . N12 N 0.0695(5) 0.0383(3) 0.4662(2) 0.0253(15) Uani 1 1 d . . . N13 N 0.0485(6) -0.0218(4) 0.4358(3) 0.0392(19) Uani 1 1 d . . . N14 N 0.0546(7) -0.0045(4) 0.3816(3) 0.047(2) Uani 1 1 d . . . N15 N 0.0867(5) -0.0627(3) 0.5874(3) 0.0303(16) Uani 1 1 d . . . N16 N 0.1765(6) -0.0867(4) 0.6174(4) 0.056(2) Uani 1 1 d . . . N17 N 0.1429(8) -0.1372(6) 0.6526(4) 0.080(3) Uani 1 1 d U . . N18 N 0.0301(7) -0.1494(5) 0.6429(4) 0.076(3) Uani 1 1 d U . . N19 N -0.1655(7) -0.1656(4) 0.5702(3) 0.047(2) Uani 1 1 d . . . N20 N -0.3002(5) -0.0385(4) 0.5721(2) 0.0261(15) Uani 1 1 d . . . N21 N -0.0473(5) 0.0723(3) 0.5861(3) 0.0207(14) Uani 1 1 d . . . N22 N -0.0617(5) 0.1445(3) 0.5995(3) 0.0285(16) Uani 1 1 d . . . N23 N -0.1665(5) 0.1538(4) 0.6147(3) 0.0308(16) Uani 1 1 d . . . N24 N 0.0451(5) -0.0570(3) 0.0764(3) 0.0232(15) Uani 1 1 d . . . N25 N 0.2236(5) -0.0470(4) 0.0561(3) 0.0260(15) Uani 1 1 d . . . N26 N -0.0759(5) -0.0060(3) 0.1788(3) 0.0273(16) Uani 1 1 d . . . N27 N -0.2225(5) 0.0903(3) 0.6102(3) 0.0214(14) Uani 1 1 d . . . N28 N 0.0795(6) 0.0684(3) 0.3775(2) 0.0328(17) Uani 1 1 d . . . N29 N 0.0146(7) 0.2514(4) 0.2799(3) 0.044(2) Uani 1 1 d . . . N30 N 0.0228(6) 0.3197(4) 0.2957(3) 0.0397(18) Uani 1 1 d . . . O1 O 0.1271(16) 0.3931(9) 0.1926(7) 0.097(5) Uani 0.50 1 d PU . . O3 O 0.2451(6) 0.1495(4) 0.2626(3) 0.076(2) Uani 1 1 d . . . Zn1 Zn 0.10466(8) 0.04021(5) 0.55071(3) 0.0241(2) Uani 1 1 d . . . Zn2 Zn -0.10724(7) -0.07847(4) 0.11404(3) 0.0234(2) Uani 1 1 d . . . Zn3 Zn 0.10198(9) 0.10588(5) 0.29851(4) 0.0346(2) Uani 1 1 d . . . O2 O 0.2910(13) 0.2882(9) 0.2706(6) 0.078(5) Uani 0.50 1 d PU . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.011(3) 0.026(4) 0.026(4) -0.007(3) -0.003(3) 0.003(3) C2 0.041(6) 0.081(7) 0.023(5) -0.006(5) -0.013(4) -0.003(5) C3 0.042(6) 0.044(6) 0.061(7) -0.016(5) -0.014(5) -0.004(5) C4 0.037(5) 0.027(5) 0.040(5) -0.001(4) 0.011(4) -0.009(4) C5 0.030(5) 0.066(6) 0.038(6) -0.012(5) -0.014(4) 0.014(5) C6 0.010(4) 0.044(5) 0.031(5) -0.007(4) 0.000(3) 0.003(4) C7 0.073(7) 0.068(7) 0.051(7) -0.017(5) -0.010(6) -0.031(7) C8 0.062(7) 0.049(6) 0.039(6) 0.005(5) -0.024(5) -0.021(5) C9 0.031(5) 0.045(6) 0.044(6) -0.005(5) -0.004(4) -0.022(4) C10 0.047(6) 0.040(6) 0.084(8) -0.018(5) -0.029(6) 0.012(5) C11 0.011(3) 0.034(4) 0.016(4) 0.001(3) 0.008(4) 0.006(4) C12 0.040(6) 0.034(5) 0.075(8) -0.006(5) 0.014(5) -0.007(5) C13 0.013(3) 0.023(4) 0.015(4) -0.010(3) 0.006(3) 0.003(3) C14 0.062(7) 0.057(6) 0.040(6) -0.020(5) 0.024(5) -0.021(5) C15 0.063(7) 0.045(6) 0.056(7) -0.008(5) -0.019(6) -0.003(6) C16 0.036(6) 0.062(7) 0.069(8) -0.007(6) -0.019(5) -0.017(5) C17 0.062(8) 0.101(10) 0.051(7) -0.024(7) 0.002(6) 0.051(7) C18 0.021(4) 0.035(4) 0.020(4) -0.004(3) -0.005(4) -0.005(5) C19 0.024(5) 0.021(4) 0.026(4) -0.005(3) -0.001(3) -0.008(3) C20 0.027(5) 0.040(5) 0.034(5) 0.003(4) -0.005(4) -0.003(4) C21 0.024(4) 0.021(4) 0.020(4) -0.003(3) -0.006(3) -0.003(4) C22 0.023(4) 0.017(4) 0.043(5) -0.002(3) 0.004(4) 0.000(4) C23 0.023(4) 0.018(4) 0.020(4) 0.001(3) -0.004(3) 0.000(3) C24 0.032(5) 0.033(5) 0.023(5) -0.010(4) 0.011(4) -0.009(4) C25 0.018(4) 0.031(4) 0.024(4) 0.004(4) -0.001(3) 0.002(4) C26 0.027(5) 0.043(6) 0.048(6) -0.007(5) 0.004(4) -0.011(4) C27 0.029(5) 0.019(4) 0.055(6) 0.010(4) 0.005(4) 0.001(4) C28 0.019(4) 0.018(4) 0.013(4) -0.002(3) 0.002(3) -0.008(3) C29 0.020(4) 0.041(5) 0.025(5) -0.003(4) -0.007(3) -0.006(4) C30 0.030(5) 0.050(6) 0.033(5) -0.006(4) -0.005(4) -0.006(4) C31 0.019(4) 0.039(5) 0.024(4) -0.010(3) -0.001(3) 0.010(4) C32 0.046(6) 0.101(10) 0.069(8) -0.021(7) -0.028(6) 0.030(7) C33 0.078(8) 0.100(9) 0.049(7) -0.010(6) 0.007(6) -0.060(7) C34 0.059(7) 0.070(8) 0.071(8) 0.015(6) -0.041(6) -0.024(6) C35 0.051(7) 0.051(6) 0.078(8) 0.002(6) -0.013(6) -0.021(5) C36 0.063(7) 0.044(7) 0.140(12) 0.008(7) 0.023(8) -0.002(6) C37 0.075(8) 0.060(7) 0.051(7) -0.010(5) -0.010(6) 0.009(6) C38 0.038(6) 0.161(14) 0.051(8) -0.004(8) -0.010(6) 0.010(8) C39 0.026(6) 0.186(15) 0.068(9) -0.027(9) -0.027(6) 0.013(8) C40 0.066(8) 0.180(15) 0.059(8) 0.001(9) -0.009(7) 0.044(10) C41 0.105(11) 0.110(11) 0.075(9) 0.036(9) 0.029(8) 0.036(10) C42 0.105(8) 0.114(8) 0.070(7) 0.001(6) -0.014(6) 0.048(7) N1 0.021(3) 0.032(4) 0.026(4) -0.008(3) 0.000(3) 0.010(3) N2 0.022(4) 0.063(5) 0.023(4) -0.009(3) 0.004(3) 0.003(4) N3 0.029(4) 0.045(4) 0.036(4) -0.014(3) -0.004(3) 0.007(4) N4 0.014(4) 0.073(6) 0.027(4) -0.008(4) 0.001(3) 0.000(4) N5 0.016(3) 0.045(4) 0.036(4) 0.000(4) -0.001(3) 0.004(3) N6 0.027(4) 0.048(5) 0.020(4) -0.005(3) 0.001(3) -0.003(4) N7 0.031(4) 0.043(4) 0.043(5) -0.023(4) -0.017(3) 0.017(4) N8 0.033(4) 0.036(4) 0.027(4) -0.006(3) 0.000(3) -0.004(3) N9 0.050(4) 0.027(4) 0.023(4) -0.003(3) -0.002(3) 0.005(3) N10 0.014(4) 0.043(4) 0.020(4) -0.007(3) -0.001(3) 0.008(3) N11 0.032(4) 0.034(4) 0.021(4) -0.001(3) 0.009(3) -0.011(3) N12 0.026(4) 0.026(4) 0.023(3) 0.006(3) -0.001(3) -0.001(3) N13 0.053(5) 0.023(4) 0.042(5) 0.001(3) -0.010(4) 0.003(4) N14 0.082(6) 0.016(4) 0.043(5) 0.003(3) -0.001(4) -0.003(4) N15 0.025(4) 0.028(4) 0.038(4) 0.008(3) -0.001(3) 0.002(3) N16 0.027(4) 0.052(5) 0.088(7) 0.026(5) -0.009(4) 0.004(4) N17 0.046(5) 0.079(6) 0.115(7) 0.053(5) -0.011(5) -0.001(4) N18 0.047(5) 0.065(6) 0.116(7) 0.048(5) -0.009(5) 0.002(4) N19 0.044(5) 0.024(4) 0.072(6) -0.011(4) 0.016(4) 0.002(4) N20 0.018(3) 0.039(4) 0.021(4) 0.005(3) -0.001(3) -0.003(3) N21 0.015(3) 0.017(3) 0.030(4) -0.003(3) -0.001(3) -0.005(3) N22 0.022(3) 0.022(4) 0.042(4) 0.001(3) 0.001(3) 0.000(3) N23 0.015(4) 0.030(4) 0.048(5) -0.006(3) 0.004(3) 0.000(3) N24 0.013(3) 0.033(4) 0.025(4) -0.004(3) -0.001(3) 0.002(3) N25 0.020(3) 0.034(4) 0.024(4) -0.003(3) 0.003(3) -0.002(3) N26 0.025(4) 0.027(4) 0.029(4) -0.006(3) 0.004(3) 0.003(3) N27 0.014(3) 0.016(3) 0.034(4) -0.003(3) 0.002(3) 0.003(3) N28 0.055(5) 0.027(4) 0.017(4) -0.001(3) 0.004(3) 0.006(3) N29 0.057(5) 0.048(5) 0.028(4) 0.008(4) -0.014(4) 0.005(4) N30 0.051(5) 0.028(4) 0.040(5) 0.002(4) -0.003(4) 0.003(4) O1 0.121(10) 0.082(8) 0.088(9) -0.003(7) 0.022(8) 0.003(8) O3 0.057(5) 0.068(5) 0.103(6) -0.013(5) 0.032(5) -0.007(4) Zn1 0.0134(4) 0.0325(5) 0.0263(5) 0.0017(4) 0.0004(4) 0.0003(5) Zn2 0.0140(4) 0.0281(5) 0.0282(5) -0.0034(4) 0.0006(4) -0.0013(4) Zn3 0.0421(6) 0.0355(5) 0.0262(5) -0.0087(4) -0.0002(5) -0.0018(6) O2 0.077(8) 0.086(8) 0.072(8) -0.023(7) 0.033(7) -0.034(7) _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 C1 N7 1.341(9) . ? C1 C28 1.388(9) . ? C1 C13 1.486(10) . ? C2 C40 1.412(13) . ? C2 C39 1.492(15) . ? C2 C20 1.508(11) . ? C2 C17 1.637(14) . ? C3 C4 1.528(12) . ? C3 C10 1.649(13) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C4 C15 1.489(12) . ? C4 C24 1.545(11) . ? C4 C8 1.593(12) . ? C5 N7 1.320(10) . ? C5 C20 1.414(12) . ? C5 C32 1.513(12) . ? C6 N10 1.294(10) . ? C6 C24 1.415(11) . ? C6 C30 1.526(11) . ? C7 C12 1.520(13) . ? C7 C34 1.614(15) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 C14 1.497(14) . ? C8 C30 1.521(13) . ? C8 C37 1.539(12) . ? C9 C16 1.475(13) . ? C9 C29 1.495(11) . ? C9 C34 1.507(13) . ? C9 H9A 0.9800 . ? C10 C30 1.482(12) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C11 C18 1.379(10) . ? C11 N10 1.387(9) . ? C11 C31 1.485(10) . ? C12 C36 1.455(13) . ? C12 C26 1.513(12) . ? C12 C16 1.578(13) . ? C13 N24 1.328(9) . ? C13 N25 1.336(9) . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C16 C33 1.528(14) . ? C16 C35 1.550(12) . ? C17 C41 1.430(16) . ? C17 C32 1.494(16) . ? C17 C42 1.543(15) . ? C18 N11 1.385(9) . ? C18 C19 1.494(10) . ? C19 N8 1.314(10) . ? C19 N9 1.349(9) . ? C20 N6 1.311(10) . ? C21 N27 1.329(9) . ? C21 N21 1.336(9) . ? C21 C25 1.472(11) . ? C22 N19 1.350(10) . ? C22 C25 1.379(10) . ? C22 C27 1.483(11) . ? C23 N1 1.331(9) . ? C23 N26 1.323(9) . ? C23 C28 1.477(10) . ? C24 N11 1.307(10) . ? C25 N20 1.388(9) . ? C26 N19 1.337(11) . ? C26 C29 1.401(12) . ? C27 N18 1.304(11) . ? C27 N15 1.337(10) . ? C28 N6 1.363(9) . ? C29 N20 1.293(10) . ? C30 H30A 0.9800 . ? C31 N28 1.337(9) . ? C31 N12 1.346(10) . ? C32 C38 1.624(17) . ? C32 H32A 0.9800 . ? C33 H33A 0.9600 . ? C33 H33B 0.9600 . ? C33 H33C 0.9600 . ? C34 H34A 0.9700 . ? C34 H34B 0.9700 . ? C35 H35A 0.9600 . ? C35 H35B 0.9600 . ? C35 H35C 0.9600 . ? C36 H36A 0.9600 . ? C36 H36B 0.9600 . ? C36 H36C 0.9600 . ? C37 H37A 0.9600 . ? C37 H37B 0.9600 . ? C37 H37C 0.9600 . ? C38 C39 1.432(14) . ? C38 H38A 0.9700 . ? C38 H38B 0.9700 . ? C39 H39A 0.9700 . ? C39 H39B 0.9700 . ? C40 H40A 0.9600 . ? C40 H40B 0.9600 . ? C40 H40C 0.9600 . ? C41 H41A 0.9600 . ? C41 H41B 0.9600 . ? C41 H41C 0.9600 . ? C42 H42A 0.9600 . ? C42 H42B 0.9600 . ? C42 H42C 0.9600 . ? N1 N3 1.374(9) . ? N1 Zn3 1.979(6) . ? N2 N4 1.311(8) . ? N2 N24 1.345(8) . ? N3 N5 1.301(9) . ? N4 N25 1.371(9) . ? N5 N26 1.352(8) . ? N6 Zn3 2.521(7) . ? N8 N30 1.339(9) . ? N8 Zn2 2.069(7) 4 ? N9 N29 1.366(9) . ? N9 Zn3 2.057(7) . ? N10 Zn1 2.467(7) . ? N12 N13 1.332(9) . ? N12 Zn1 2.044(6) . ? N13 N14 1.323(10) . ? N14 N28 1.360(9) . ? N15 N16 1.349(9) . ? N15 Zn1 2.073(6) . ? N16 N17 1.303(11) . ? N17 N18 1.370(12) . ? N20 Zn2 2.589(7) 2_455 ? N21 N22 1.359(8) . ? N21 Zn1 2.065(6) . ? N22 N23 1.300(8) . ? N23 N27 1.334(8) . ? N24 Zn2 2.046(6) . ? N25 Zn1 2.035(6) 2_554 ? N26 Zn2 2.056(6) . ? N27 Zn2 2.024(5) 2_455 ? N28 Zn3 2.010(6) . ? N29 N30 1.301(10) . ? O3 Zn3 2.051(7) . ? Zn1 N25 2.035(6) 2 ? Zn2 N27 2.024(5) 2_454 ? Zn2 N8 2.069(7) 4_545 ? Zn2 N20 2.589(7) 2_454 ? 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 N7 C1 C28 121.9(6) . . ? N7 C1 C13 110.8(6) . . ? C28 C1 C13 126.9(6) . . ? C40 C2 C39 118.8(10) . . ? C40 C2 C20 117.6(8) . . ? C39 C2 C20 105.0(8) . . ? C40 C2 C17 118.9(10) . . ? C39 C2 C17 95.4(9) . . ? C20 C2 C17 97.0(7) . . ? C4 C3 C10 102.0(7) . . ? C4 C3 H3A 111.4 . . ? C10 C3 H3A 111.4 . . ? C4 C3 H3B 111.4 . . ? C10 C3 H3B 111.4 . . ? H3A C3 H3B 109.2 . . ? C15 C4 C3 114.0(7) . . ? C15 C4 C24 116.6(8) . . ? C3 C4 C24 104.5(7) . . ? C15 C4 C8 118.3(8) . . ? C3 C4 C8 103.2(7) . . ? C24 C4 C8 98.0(6) . . ? N7 C5 C20 122.1(7) . . ? N7 C5 C32 129.8(9) . . ? C20 C5 C32 108.1(8) . . ? N10 C6 C24 122.7(7) . . ? N10 C6 C30 128.7(8) . . ? C24 C6 C30 107.8(7) . . ? C12 C7 C34 103.3(8) . . ? C12 C7 H7A 111.1 . . ? C34 C7 H7A 111.1 . . ? C12 C7 H7B 111.1 . . ? C34 C7 H7B 111.1 . . ? H7A C7 H7B 109.1 . . ? C14 C8 C30 115.3(8) . . ? C14 C8 C37 109.6(9) . . ? C30 C8 C37 112.6(8) . . ? C14 C8 C4 113.3(8) . . ? C30 C8 C4 94.1(8) . . ? C37 C8 C4 111.1(7) . . ? C16 C9 C29 100.8(8) . . ? C16 C9 C34 103.7(8) . . ? C29 C9 C34 105.5(8) . . ? C16 C9 H9A 115.1 . . ? C29 C9 H9A 115.1 . . ? C34 C9 H9A 115.1 . . ? C30 C10 C3 102.1(7) . . ? C30 C10 H10A 111.4 . . ? C3 C10 H10A 111.4 . . ? C30 C10 H10B 111.4 . . ? C3 C10 H10B 111.4 . . ? H10A C10 H10B 109.2 . . ? C18 C11 N10 121.0(7) . . ? C18 C11 C31 131.1(6) . . ? N10 C11 C31 107.8(6) . . ? C36 C12 C26 116.6(9) . . ? C36 C12 C7 114.1(10) . . ? C26 C12 C7 106.5(8) . . ? C36 C12 C16 120.3(9) . . ? C26 C12 C16 96.2(7) . . ? C7 C12 C16 100.5(8) . . ? N24 C13 N25 109.0(6) . . ? N24 C13 C1 131.8(6) . . ? N25 C13 C1 119.2(6) . . ? C8 C14 H14A 109.5 . . ? C8 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C8 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C4 C15 H15A 109.5 . . ? C4 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C4 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C9 C16 C33 115.2(9) . . ? C9 C16 C35 116.1(8) . . ? C33 C16 C35 105.4(9) . . ? C9 C16 C12 95.9(8) . . ? C33 C16 C12 111.7(9) . . ? C35 C16 C12 112.6(8) . . ? C41 C17 C32 117.5(11) . . ? C41 C17 C42 106.8(12) . . ? C32 C17 C42 114.7(10) . . ? C41 C17 C2 113.2(9) . . ? C32 C17 C2 94.3(9) . . ? C42 C17 C2 109.8(9) . . ? C11 C18 N11 121.0(6) . . ? C11 C18 C19 129.0(6) . . ? N11 C18 C19 109.8(6) . . ? N8 C19 N9 109.4(7) . . ? N8 C19 C18 122.2(6) . . ? N9 C19 C18 128.1(7) . . ? N6 C20 C5 121.1(7) . . ? N6 C20 C2 133.0(8) . . ? C5 C20 C2 105.9(7) . . ? N27 C21 N21 109.0(6) . . ? N27 C21 C25 120.1(6) . . ? N21 C21 C25 130.8(7) . . ? N19 C22 C25 121.7(7) . . ? N19 C22 C27 114.7(7) . . ? C25 C22 C27 123.6(7) . . ? N1 C23 N26 109.1(6) . . ? N1 C23 C28 119.3(6) . . ? N26 C23 C28 131.4(7) . . ? N11 C24 C6 121.8(7) . . ? N11 C24 C4 133.2(8) . . ? C6 C24 C4 104.9(7) . . ? N20 C25 C22 121.0(7) . . ? N20 C25 C21 110.4(7) . . ? C22 C25 C21 128.6(7) . . ? N19 C26 C29 122.2(8) . . ? N19 C26 C12 130.8(9) . . ? C29 C26 C12 107.0(7) . . ? N18 C27 N15 109.6(8) . . ? N18 C27 C22 121.5(8) . . ? N15 C27 C22 128.9(7) . . ? N6 C28 C1 120.6(6) . . ? N6 C28 C23 111.2(6) . . ? C1 C28 C23 128.2(6) . . ? N20 C29 C26 122.1(7) . . ? N20 C29 C9 131.3(8) . . ? C26 C29 C9 106.4(7) . . ? C10 C30 C6 105.1(7) . . ? C10 C30 C8 105.3(7) . . ? C6 C30 C8 99.9(7) . . ? C10 C30 H30A 115.0 . . ? C6 C30 H30A 115.0 . . ? C8 C30 H30A 115.0 . . ? N28 C31 N12 108.4(7) . . ? N28 C31 C11 131.5(7) . . ? N12 C31 C11 120.0(6) . . ? C17 C32 C5 98.9(9) . . ? C17 C32 C38 105.1(10) . . ? C5 C32 C38 102.9(9) . . ? C17 C32 H32A 115.9 . . ? C5 C32 H32A 115.9 . . ? C38 C32 H32A 115.9 . . ? C16 C33 H33A 109.5 . . ? C16 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C16 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C9 C34 C7 101.6(8) . . ? C9 C34 H34A 111.5 . . ? C7 C34 H34A 111.5 . . ? C9 C34 H34B 111.5 . . ? C7 C34 H34B 111.5 . . ? H34A C34 H34B 109.3 . . ? C16 C35 H35A 109.5 . . ? C16 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C16 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C12 C36 H36A 109.5 . . ? C12 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C12 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C8 C37 H37A 109.5 . . ? C8 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C8 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C39 C38 C32 96.7(10) . . ? C39 C38 H38A 112.4 . . ? C32 C38 H38A 112.4 . . ? C39 C38 H38B 112.4 . . ? C32 C38 H38B 112.4 . . ? H38A C38 H38B 110.0 . . ? C38 C39 C2 116.1(12) . . ? C38 C39 H39A 108.3 . . ? C2 C39 H39A 108.3 . . ? C38 C39 H39B 108.3 . . ? C2 C39 H39B 108.3 . . ? H39A C39 H39B 107.4 . . ? C2 C40 H40A 109.5 . . ? C2 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C2 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C17 C41 H41A 109.5 . . ? C17 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C17 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C17 C42 H42A 109.5 . . ? C17 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C17 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C23 N1 N3 107.4(6) . . ? C23 N1 Zn3 123.9(5) . . ? N3 N1 Zn3 128.3(5) . . ? N4 N2 N24 108.4(6) . . ? N5 N3 N1 106.6(6) . . ? N2 N4 N25 108.5(6) . . ? N3 N5 N26 110.3(6) . . ? C20 N6 C28 117.3(7) . . ? C20 N6 Zn3 131.2(6) . . ? C28 N6 Zn3 105.9(5) . . ? C5 N7 C1 116.5(7) . . ? C19 N8 N30 107.1(6) . . ? C19 N8 Zn2 130.3(5) . 4 ? N30 N8 Zn2 121.8(5) . 4 ? C19 N9 N29 105.8(6) . . ? C19 N9 Zn3 135.2(6) . . ? N29 N9 Zn3 112.5(5) . . ? C6 N10 C11 116.5(7) . . ? C6 N10 Zn1 127.7(5) . . ? C11 N10 Zn1 115.7(5) . . ? C24 N11 C18 116.5(7) . . ? N13 N12 C31 107.8(6) . . ? N13 N12 Zn1 125.6(5) . . ? C31 N12 Zn1 125.0(5) . . ? N14 N13 N12 108.7(6) . . ? N13 N14 N28 108.2(7) . . ? C27 N15 N16 106.4(6) . . ? C27 N15 Zn1 134.1(5) . . ? N16 N15 Zn1 115.6(5) . . ? N17 N16 N15 109.0(7) . . ? N16 N17 N18 107.6(8) . . ? C27 N18 N17 107.2(8) . . ? C26 N19 C22 115.9(7) . . ? C29 N20 C25 116.5(7) . . ? C29 N20 Zn2 129.5(5) . 2_455 ? C25 N20 Zn2 108.6(5) . 2_455 ? C21 N21 N22 106.4(6) . . ? C21 N21 Zn1 134.5(5) . . ? N22 N21 Zn1 118.4(5) . . ? N23 N22 N21 108.0(6) . . ? N22 N23 N27 109.6(6) . . ? C13 N24 N2 107.9(6) . . ? C13 N24 Zn2 130.9(5) . . ? N2 N24 Zn2 120.5(5) . . ? C13 N25 N4 106.3(6) . . ? C13 N25 Zn1 135.5(5) . 2_554 ? N4 N25 Zn1 118.2(5) . 2_554 ? C23 N26 N5 106.5(6) . . ? C23 N26 Zn2 133.1(5) . . ? N5 N26 Zn2 120.3(5) . . ? C21 N27 N23 106.9(6) . . ? C21 N27 Zn2 126.7(5) . 2_455 ? N23 N27 Zn2 125.4(4) . 2_455 ? C31 N28 N14 107.0(6) . . ? C31 N28 Zn3 137.7(5) . . ? N14 N28 Zn3 115.1(5) . . ? N30 N29 N9 107.9(7) . . ? N29 N30 N8 109.8(6) . . ? N25 Zn1 N12 105.4(2) 2 . ? N25 Zn1 N21 145.4(3) 2 . ? N12 Zn1 N21 103.1(2) . . ? N25 Zn1 N15 97.5(3) 2 . ? N12 Zn1 N15 112.0(3) . . ? N21 Zn1 N15 89.7(2) . . ? N25 Zn1 N10 82.3(2) 2 . ? N12 Zn1 N10 69.7(2) . . ? N21 Zn1 N10 89.5(2) . . ? N15 Zn1 N10 178.3(2) . . ? N27 Zn2 N24 151.0(3) 2_454 . ? N27 Zn2 N26 106.3(2) 2_454 . ? N24 Zn2 N26 92.6(2) . . ? N27 Zn2 N8 101.0(2) 2_454 4_545 ? N24 Zn2 N8 96.8(3) . 4_545 ? N26 Zn2 N8 101.0(3) . 4_545 ? N27 Zn2 N20 69.5(2) 2_454 2_454 ? N24 Zn2 N20 92.7(2) . 2_454 ? N26 Zn2 N20 80.6(2) . 2_454 ? N8 Zn2 N20 170.3(2) 4_545 2_454 ? N1 Zn3 N28 113.3(3) . . ? N1 Zn3 O3 114.5(3) . . ? N28 Zn3 O3 128.8(3) . . ? N1 Zn3 N9 109.2(3) . . ? N28 Zn3 N9 89.5(3) . . ? O3 Zn3 N9 91.7(3) . . ? N1 Zn3 N6 71.6(2) . . ? N28 Zn3 N6 100.1(2) . . ? O3 Zn3 N6 78.5(3) . . ? N9 Zn3 N6 169.2(2) . . ? 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 C10 C3 C4 C15 160.2(8) . . . . ? C10 C3 C4 C24 -71.3(8) . . . . ? C10 C3 C4 C8 30.7(8) . . . . ? C15 C4 C8 C14 61.2(11) . . . . ? C3 C4 C8 C14 -172.0(8) . . . . ? C24 C4 C8 C14 -65.0(9) . . . . ? C15 C4 C8 C30 -178.9(8) . . . . ? C3 C4 C8 C30 -52.1(8) . . . . ? C24 C4 C8 C30 54.9(7) . . . . ? C15 C4 C8 C37 -62.7(11) . . . . ? C3 C4 C8 C37 64.1(9) . . . . ? C24 C4 C8 C37 171.1(8) . . . . ? C4 C3 C10 C30 3.0(9) . . . . ? C34 C7 C12 C36 162.4(8) . . . . ? C34 C7 C12 C26 -67.5(9) . . . . ? C34 C7 C12 C16 32.3(9) . . . . ? N7 C1 C13 N24 151.3(8) . . . . ? C28 C1 C13 N24 -35.5(13) . . . . ? N7 C1 C13 N25 -27.3(10) . . . . ? C28 C1 C13 N25 145.9(8) . . . . ? C29 C9 C16 C33 64.8(10) . . . . ? C34 C9 C16 C33 173.9(9) . . . . ? C29 C9 C16 C35 -171.3(9) . . . . ? C34 C9 C16 C35 -62.2(11) . . . . ? C29 C9 C16 C12 -52.6(8) . . . . ? C34 C9 C16 C12 56.5(8) . . . . ? C36 C12 C16 C9 179.5(11) . . . . ? C26 C12 C16 C9 53.7(8) . . . . ? C7 C12 C16 C9 -54.4(8) . . . . ? C36 C12 C16 C33 59.4(13) . . . . ? C26 C12 C16 C33 -66.4(10) . . . . ? C7 C12 C16 C33 -174.5(9) . . . . ? C36 C12 C16 C35 -59.0(14) . . . . ? C26 C12 C16 C35 175.2(8) . . . . ? C7 C12 C16 C35 67.1(10) . . . . ? C40 C2 C17 C41 59.1(13) . . . . ? C39 C2 C17 C41 -173.7(10) . . . . ? C20 C2 C17 C41 -67.8(11) . . . . ? C40 C2 C17 C32 -178.4(9) . . . . ? C39 C2 C17 C32 -51.2(9) . . . . ? C20 C2 C17 C32 54.7(9) . . . . ? C40 C2 C17 C42 -60.1(14) . . . . ? C39 C2 C17 C42 67.0(11) . . . . ? C20 C2 C17 C42 172.9(10) . . . . ? N10 C11 C18 N11 3.2(12) . . . . ? C31 C11 C18 N11 -179.4(8) . . . . ? N10 C11 C18 C19 -170.8(7) . . . . ? C31 C11 C18 C19 6.6(15) . . . . ? C11 C18 C19 N8 167.8(8) . . . . ? N11 C18 C19 N8 -6.7(10) . . . . ? C11 C18 C19 N9 -5.3(14) . . . . ? N11 C18 C19 N9 -179.9(7) . . . . ? N7 C5 C20 N6 4.4(15) . . . . ? C32 C5 C20 N6 -178.1(9) . . . . ? N7 C5 C20 C2 -176.5(9) . . . . ? C32 C5 C20 C2 1.0(11) . . . . ? C40 C2 C20 N6 17.1(17) . . . . ? C39 C2 C20 N6 -117.5(11) . . . . ? C17 C2 C20 N6 144.9(10) . . . . ? C40 C2 C20 C5 -161.9(11) . . . . ? C39 C2 C20 C5 63.5(11) . . . . ? C17 C2 C20 C5 -34.1(9) . . . . ? N10 C6 C24 N11 9.0(12) . . . . ? C30 C6 C24 N11 179.7(7) . . . . ? N10 C6 C24 C4 -167.3(7) . . . . ? C30 C6 C24 C4 3.4(8) . . . . ? C15 C4 C24 N11 20.3(13) . . . . ? C3 C4 C24 N11 -106.5(10) . . . . ? C8 C4 C24 N11 147.6(9) . . . . ? C15 C4 C24 C6 -164.1(8) . . . . ? C3 C4 C24 C6 69.2(8) . . . . ? C8 C4 C24 C6 -36.7(8) . . . . ? N19 C22 C25 N20 6.9(12) . . . . ? C27 C22 C25 N20 -170.0(7) . . . . ? N19 C22 C25 C21 -175.4(8) . . . . ? C27 C22 C25 C21 7.7(13) . . . . ? N27 C21 C25 N20 22.8(10) . . . . ? N21 C21 C25 N20 -153.9(8) . . . . ? N27 C21 C25 C22 -155.1(8) . . . . ? N21 C21 C25 C22 28.2(14) . . . . ? C36 C12 C26 N19 17.3(16) . . . . ? C7 C12 C26 N19 -111.4(12) . . . . ? C16 C12 C26 N19 145.8(10) . . . . ? C36 C12 C26 C29 -164.6(10) . . . . ? C7 C12 C26 C29 66.8(10) . . . . ? C16 C12 C26 C29 -36.1(9) . . . . ? N19 C22 C27 N18 -48.9(12) . . . . ? C25 C22 C27 N18 128.2(10) . . . . ? N19 C22 C27 N15 129.1(9) . . . . ? C25 C22 C27 N15 -53.8(13) . . . . ? N7 C1 C28 N6 3.0(11) . . . . ? C13 C1 C28 N6 -169.5(7) . . . . ? N7 C1 C28 C23 -177.5(7) . . . . ? C13 C1 C28 C23 9.9(12) . . . . ? N1 C23 C28 N6 23.7(9) . . . . ? N26 C23 C28 N6 -150.4(8) . . . . ? N1 C23 C28 C1 -155.8(7) . . . . ? N26 C23 C28 C1 30.0(12) . . . . ? N19 C26 C29 N20 8.3(14) . . . . ? C12 C26 C29 N20 -170.0(8) . . . . ? N19 C26 C29 C9 -177.2(9) . . . . ? C12 C26 C29 C9 4.5(10) . . . . ? C16 C9 C29 N20 -154.3(9) . . . . ? C34 C9 C29 N20 98.1(11) . . . . ? C16 C9 C29 C26 31.9(10) . . . . ? C34 C9 C29 C26 -75.8(10) . . . . ? C3 C10 C30 C6 67.1(8) . . . . ? C3 C10 C30 C8 -37.9(9) . . . . ? N10 C6 C30 C10 94.3(10) . . . . ? C24 C6 C30 C10 -75.6(8) . . . . ? N10 C6 C30 C8 -156.8(8) . . . . ? C24 C6 C30 C8 33.3(8) . . . . ? C14 C8 C30 C10 173.9(8) . . . . ? C37 C8 C30 C10 -59.2(11) . . . . ? C4 C8 C30 C10 55.7(8) . . . . ? C14 C8 C30 C6 65.2(10) . . . . ? C37 C8 C30 C6 -168.0(8) . . . . ? C4 C8 C30 C6 -53.1(7) . . . . ? C18 C11 C31 N28 10.2(14) . . . . ? N10 C11 C31 N28 -172.1(8) . . . . ? C18 C11 C31 N12 -165.6(8) . . . . ? N10 C11 C31 N12 12.1(9) . . . . ? C41 C17 C32 C5 65.2(12) . . . . ? C42 C17 C32 C5 -167.9(10) . . . . ? C2 C17 C32 C5 -53.8(10) . . . . ? C41 C17 C32 C38 171.2(10) . . . . ? C42 C17 C32 C38 -61.9(12) . . . . ? C2 C17 C32 C38 52.2(9) . . . . ? N7 C5 C32 C17 -146.4(11) . . . . ? C20 C5 C32 C17 36.3(12) . . . . ? N7 C5 C32 C38 105.7(13) . . . . ? C20 C5 C32 C38 -71.5(10) . . . . ? C16 C9 C34 C7 -36.6(9) . . . . ? C29 C9 C34 C7 68.9(9) . . . . ? C12 C7 C34 C9 0.7(10) . . . . ? C17 C32 C38 C39 -31.7(11) . . . . ? C5 C32 C38 C39 71.4(10) . . . . ? C32 C38 C39 C2 -6.0(13) . . . . ? C40 C2 C39 C38 164.1(11) . . . . ? C20 C2 C39 C38 -61.9(13) . . . . ? C17 C2 C39 C38 36.9(12) . . . . ? N26 C23 N1 N3 1.3(8) . . . . ? C28 C23 N1 N3 -174.0(6) . . . . ? N26 C23 N1 Zn3 175.2(5) . . . . ? C28 C23 N1 Zn3 -0.2(10) . . . . ? C23 N1 N3 N5 -1.7(9) . . . . ? Zn3 N1 N3 N5 -175.2(5) . . . . ? N24 N2 N4 N25 0.6(10) . . . . ? N1 N3 N5 N26 1.5(9) . . . . ? C5 C20 N6 C28 2.5(12) . . . . ? C2 C20 N6 C28 -176.4(9) . . . . ? C5 C20 N6 Zn3 -147.0(7) . . . . ? C2 C20 N6 Zn3 34.1(14) . . . . ? C1 C28 N6 C20 -6.0(11) . . . . ? C23 C28 N6 C20 174.5(7) . . . . ? C1 C28 N6 Zn3 150.7(6) . . . . ? C23 C28 N6 Zn3 -28.9(6) . . . . ? C20 C5 N7 C1 -7.3(14) . . . . ? C32 C5 N7 C1 175.8(10) . . . . ? C28 C1 N7 C5 3.7(12) . . . . ? C13 C1 N7 C5 177.3(8) . . . . ? N9 C19 N8 N30 -0.1(9) . . . . ? C18 C19 N8 N30 -174.4(7) . . . . ? N9 C19 N8 Zn2 -170.4(5) . . . 4 ? C18 C19 N8 Zn2 15.3(11) . . . 4 ? N8 C19 N9 N29 0.3(9) . . . . ? C18 C19 N9 N29 174.1(7) . . . . ? N8 C19 N9 Zn3 148.5(6) . . . . ? C18 C19 N9 Zn3 -37.7(12) . . . . ? C24 C6 N10 C11 -4.0(11) . . . . ? C30 C6 N10 C11 -172.6(7) . . . . ? C24 C6 N10 Zn1 -179.2(5) . . . . ? C30 C6 N10 Zn1 12.2(11) . . . . ? C18 C11 N10 C6 -1.8(11) . . . . ? C31 C11 N10 C6 -179.8(6) . . . . ? C18 C11 N10 Zn1 174.0(6) . . . . ? C31 C11 N10 Zn1 -4.0(7) . . . . ? C6 C24 N11 C18 -7.2(11) . . . . ? C4 C24 N11 C18 167.9(8) . . . . ? C11 C18 N11 C24 1.4(11) . . . . ? C19 C18 N11 C24 176.5(6) . . . . ? N28 C31 N12 N13 0.1(9) . . . . ? C11 C31 N12 N13 176.8(7) . . . . ? N28 C31 N12 Zn1 166.5(5) . . . . ? C11 C31 N12 Zn1 -16.8(10) . . . . ? C31 N12 N13 N14 0.1(9) . . . . ? Zn1 N12 N13 N14 -166.2(5) . . . . ? N12 N13 N14 N28 -0.2(9) . . . . ? N18 C27 N15 N16 -0.4(10) . . . . ? C22 C27 N15 N16 -178.6(9) . . . . ? N18 C27 N15 Zn1 -156.2(7) . . . . ? C22 C27 N15 Zn1 25.6(14) . . . . ? C27 N15 N16 N17 -2.2(11) . . . . ? Zn1 N15 N16 N17 158.8(7) . . . . ? N15 N16 N17 N18 3.8(13) . . . . ? N15 C27 N18 N17 2.6(12) . . . . ? C22 C27 N18 N17 -179.0(9) . . . . ? N16 N17 N18 C27 -4.0(14) . . . . ? C29 C26 N19 C22 -1.8(13) . . . . ? C12 C26 N19 C22 176.1(9) . . . . ? C25 C22 N19 C26 -5.4(12) . . . . ? C27 C22 N19 C26 171.7(8) . . . . ? C26 C29 N20 C25 -6.7(11) . . . . ? C9 C29 N20 C25 -179.7(8) . . . . ? C26 C29 N20 Zn2 -157.5(6) . . . 2_455 ? C9 C29 N20 Zn2 29.5(13) . . . 2_455 ? C22 C25 N20 C29 -0.5(11) . . . . ? C21 C25 N20 C29 -178.6(7) . . . . ? C22 C25 N20 Zn2 156.1(6) . . . 2_455 ? C21 C25 N20 Zn2 -22.0(7) . . . 2_455 ? N27 C21 N21 N22 0.1(8) . . . . ? C25 C21 N21 N22 177.1(7) . . . . ? N27 C21 N21 Zn1 -169.5(5) . . . . ? C25 C21 N21 Zn1 7.4(13) . . . . ? C21 N21 N22 N23 1.1(8) . . . . ? Zn1 N21 N22 N23 172.6(5) . . . . ? N21 N22 N23 N27 -1.8(9) . . . . ? N25 C13 N24 N2 0.8(9) . . . . ? C1 C13 N24 N2 -177.9(8) . . . . ? N25 C13 N24 Zn2 170.9(5) . . . . ? C1 C13 N24 Zn2 -7.8(13) . . . . ? N4 N2 N24 C13 -0.9(10) . . . . ? N4 N2 N24 Zn2 -172.2(5) . . . . ? N24 C13 N25 N4 -0.5(9) . . . . ? C1 C13 N25 N4 178.5(7) . . . . ? N24 C13 N25 Zn1 -177.6(5) . . . 2_554 ? C1 C13 N25 Zn1 1.4(12) . . . 2_554 ? N2 N4 N25 C13 -0.1(9) . . . . ? N2 N4 N25 Zn1 177.6(5) . . . 2_554 ? N1 C23 N26 N5 -0.4(8) . . . . ? C28 C23 N26 N5 174.1(8) . . . . ? N1 C23 N26 Zn2 178.3(5) . . . . ? C28 C23 N26 Zn2 -7.1(13) . . . . ? N3 N5 N26 C23 -0.7(8) . . . . ? N3 N5 N26 Zn2 -179.6(5) . . . . ? N21 C21 N27 N23 -1.2(8) . . . . ? C25 C21 N27 N23 -178.5(7) . . . . ? N21 C21 N27 Zn2 168.0(5) . . . 2_455 ? C25 C21 N27 Zn2 -9.3(10) . . . 2_455 ? N22 N23 N27 C21 1.9(9) . . . . ? N22 N23 N27 Zn2 -167.5(5) . . . 2_455 ? N12 C31 N28 N14 -0.3(9) . . . . ? C11 C31 N28 N14 -176.5(8) . . . . ? N12 C31 N28 Zn3 -175.2(6) . . . . ? C11 C31 N28 Zn3 8.6(14) . . . . ? N13 N14 N28 C31 0.3(9) . . . . ? N13 N14 N28 Zn3 176.6(5) . . . . ? C19 N9 N29 N30 -0.3(9) . . . . ? Zn3 N9 N29 N30 -156.6(6) . . . . ? N9 N29 N30 N8 0.3(10) . . . . ? C19 N8 N30 N29 -0.1(9) . . . . ? Zn2 N8 N30 N29 171.2(6) 4 . . . ? N13 N12 Zn1 N25 98.4(6) . . . 2 ? C31 N12 Zn1 N25 -65.6(6) . . . 2 ? N13 N12 Zn1 N21 -101.5(6) . . . . ? C31 N12 Zn1 N21 94.5(6) . . . . ? N13 N12 Zn1 N15 -6.5(7) . . . . ? C31 N12 Zn1 N15 -170.4(6) . . . . ? N13 N12 Zn1 N10 173.9(7) . . . . ? C31 N12 Zn1 N10 10.0(6) . . . . ? C21 N21 Zn1 N25 -144.2(7) . . . 2 ? N22 N21 Zn1 N25 47.2(7) . . . 2 ? C21 N21 Zn1 N12 71.2(7) . . . . ? N22 N21 Zn1 N12 -97.5(5) . . . . ? C21 N21 Zn1 N15 -41.4(7) . . . . ? N22 N21 Zn1 N15 150.0(5) . . . . ? C21 N21 Zn1 N10 140.2(7) . . . . ? N22 N21 Zn1 N10 -28.5(5) . . . . ? C27 N15 Zn1 N25 171.5(8) . . . 2 ? N16 N15 Zn1 N25 17.4(6) . . . 2 ? C27 N15 Zn1 N12 -78.5(8) . . . . ? N16 N15 Zn1 N12 127.3(6) . . . . ? C27 N15 Zn1 N21 25.5(8) . . . . ? N16 N15 Zn1 N21 -128.7(6) . . . . ? C27 N15 Zn1 N10 90(8) . . . . ? N16 N15 Zn1 N10 -64(8) . . . . ? C6 N10 Zn1 N25 -77.5(6) . . . 2 ? C11 N10 Zn1 N25 107.3(5) . . . 2 ? C6 N10 Zn1 N12 172.9(6) . . . . ? C11 N10 Zn1 N12 -2.3(5) . . . . ? C6 N10 Zn1 N21 68.7(6) . . . . ? C11 N10 Zn1 N21 -106.5(5) . . . . ? C6 N10 Zn1 N15 4(8) . . . . ? C11 N10 Zn1 N15 -171(7) . . . . ? C13 N24 Zn2 N27 175.1(6) . . . 2_454 ? N2 N24 Zn2 N27 -15.8(9) . . . 2_454 ? C13 N24 Zn2 N26 43.9(7) . . . . ? N2 N24 Zn2 N26 -147.0(6) . . . . ? C13 N24 Zn2 N8 -57.4(7) . . . 4_545 ? N2 N24 Zn2 N8 111.6(6) . . . 4_545 ? C13 N24 Zn2 N20 124.6(7) . . . 2_454 ? N2 N24 Zn2 N20 -66.3(6) . . . 2_454 ? C23 N26 Zn2 N27 168.3(7) . . . 2_454 ? N5 N26 Zn2 N27 -13.1(6) . . . 2_454 ? C23 N26 Zn2 N24 -34.0(7) . . . . ? N5 N26 Zn2 N24 144.6(6) . . . . ? C23 N26 Zn2 N8 63.3(7) . . . 4_545 ? N5 N26 Zn2 N8 -118.1(6) . . . 4_545 ? C23 N26 Zn2 N20 -126.4(7) . . . 2_454 ? N5 N26 Zn2 N20 52.2(5) . . . 2_454 ? C23 N1 Zn3 N28 -105.5(6) . . . . ? N3 N1 Zn3 N28 67.0(7) . . . . ? C23 N1 Zn3 O3 55.4(7) . . . . ? N3 N1 Zn3 O3 -132.1(6) . . . . ? C23 N1 Zn3 N9 156.5(6) . . . . ? N3 N1 Zn3 N9 -31.0(7) . . . . ? C23 N1 Zn3 N6 -12.2(6) . . . . ? N3 N1 Zn3 N6 160.4(7) . . . . ? C31 N28 Zn3 N1 -144.6(8) . . . . ? N14 N28 Zn3 N1 40.7(6) . . . . ? C31 N28 Zn3 O3 57.9(9) . . . . ? N14 N28 Zn3 O3 -116.8(6) . . . . ? C31 N28 Zn3 N9 -33.9(8) . . . . ? N14 N28 Zn3 N9 151.5(6) . . . . ? C31 N28 Zn3 N6 141.2(8) . . . . ? N14 N28 Zn3 N6 -33.5(6) . . . . ? C19 N9 Zn3 N1 166.7(7) . . . . ? N29 N9 Zn3 N1 -46.6(6) . . . . ? C19 N9 Zn3 N28 52.2(8) . . . . ? N29 N9 Zn3 N28 -161.1(6) . . . . ? C19 N9 Zn3 O3 -76.6(8) . . . . ? N29 N9 Zn3 O3 70.1(6) . . . . ? C19 N9 Zn3 N6 -100.8(14) . . . . ? N29 N9 Zn3 N6 45.9(16) . . . . ? C20 N6 Zn3 N1 175.1(8) . . . . ? C28 N6 Zn3 N1 23.1(5) . . . . ? C20 N6 Zn3 N28 -73.6(8) . . . . ? C28 N6 Zn3 N28 134.4(5) . . . . ? C20 N6 Zn3 O3 54.2(8) . . . . ? C28 N6 Zn3 O3 -97.8(5) . . . . ? C20 N6 Zn3 N9 79.0(15) . . . . ? C28 N6 Zn3 N9 -73.1(14) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.635 _refine_diff_density_min -0.488 _refine_diff_density_rms 0.100