data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Bai, Junfeng' _publ_contact_author_email bjunfeng@nju.edu.cn _publ_section_title ; Controlling the Shifting Degree of Interpenetrated Metal-Organic Frameworks by Template and Temperature and Their Hydrogen Adsorption Properties ; loop_ _publ_author_name 'Junfeng Bai' 'Jingui Duan' 'Baishu Zheng' 'Yizhi Li' 'Wenchao Ren' # Attachment '- NJU-Bai1.cif' data_291224c _database_code_depnum_ccdc_archive 'CCDC 794987' #TrackingRef '- NJU-Bai1.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C45 H51 N3 O28 Zn4' _chemical_formula_weight 1343.37 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 cubic _symmetry_space_group_name_H-M 'I 2 3' _symmetry_space_group_name_Hall 'I 2 2 3' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-x, y, -z' 'x, -y, -z' 'z, x, y' 'z, -x, -y' '-z, -x, y' '-z, x, -y' 'y, z, x' '-y, z, -x' 'y, -z, -x' '-y, -z, x' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1/2' 'z+1/2, x+1/2, y+1/2' 'z+1/2, -x+1/2, -y+1/2' '-z+1/2, -x+1/2, y+1/2' '-z+1/2, x+1/2, -y+1/2' 'y+1/2, z+1/2, x+1/2' '-y+1/2, z+1/2, -x+1/2' 'y+1/2, -z+1/2, -x+1/2' '-y+1/2, -z+1/2, x+1/2' _cell_length_a 19.2919(14) _cell_length_b 19.2919(14) _cell_length_c 19.2919(14) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 7180.0(9) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 13302 _cell_measurement_theta_min 1.49 _cell_measurement_theta_max 27.96 _exptl_crystal_description ? _exptl_crystal_colour ? _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 0.621 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1372 _exptl_absorpt_coefficient_mu 0.695 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8735 _exptl_absorpt_correction_T_max 0.8735 _exptl_absorpt_process_details 'SADABS; Bruker, 2000' _exptl_special_details ; ? ; _diffrn_ambient_temperature 291(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Smart Aepex CCD' _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 13302 _diffrn_reflns_av_R_equivalents 0.0561 _diffrn_reflns_av_sigmaI/netI 0.0882 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.49 _diffrn_reflns_theta_max 27.96 _reflns_number_total 2892 _reflns_number_gt 1826 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART, (Bruker, 2000)' _computing_cell_refinement SMART _computing_data_reduction 'SAINT (Bruker, 2000)' _computing_structure_solution 'SHELXTL (Bruker, 2000)' _computing_structure_refinement SHELXTL _computing_molecular_graphics SHELXTL _computing_publication_material 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^)+(0.1619P)^2^+0.3292P] 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 -0.05(3) _refine_ls_number_reflns 2892 _refine_ls_number_parameters 146 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0853 _refine_ls_R_factor_gt 0.0541 _refine_ls_wR_factor_ref 0.2096 _refine_ls_wR_factor_gt 0.1726 _refine_ls_goodness_of_fit_ref 0.899 _refine_ls_restrained_S_all 0.899 _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 C1 C 0.0000 0.8175(3) 1.0000 0.0319(11) Uani 1 2 d S . . C2 C 0.0000 0.7398(3) 1.0000 0.0340(12) Uani 1 2 d S . . C3 C 0.0537(11) 0.6931(8) 1.0010(11) 0.046(4) Uani 0.50 1 d P . . H3A H 0.1000 0.7113 1.0019 0.055 Uiso 0.50 1 d PR . . C4 C 0.0454(8) 0.6207(10) 1.0011(9) 0.059(5) Uani 0.50 1 d P . . H4A H 0.0843 0.5897 1.0011 0.071 Uiso 0.50 1 d PR . . C5 C -0.0202(6) 0.5987(6) 0.9982(6) 0.037(3) Uani 0.50 1 d P . . C6 C -0.0741(6) 0.6418(6) 0.9976(6) 0.037(2) Uani 0.50 1 d P . . H6A H -0.1204 0.6237 0.9967 0.045 Uiso 0.50 1 d PR . . C7 C -0.0661(10) 0.7138(9) 0.9994(11) 0.040(4) Uani 0.50 1 d P . . H7A H -0.1050 0.7448 0.9993 0.048 Uiso 0.50 1 d PR . . C8 C -0.0325(4) 0.5206(4) 0.9944(5) 0.0360(19) Uani 0.25 1 d P . 1 N1 N -0.0325(4) 0.5206(4) 0.9944(5) 0.0360(19) Uani 0.25 1 d P . 2 H1A H 0.0034 0.4915 0.9877 0.043 Uiso 0.25 1 d PR . 2 O1 O 0.0000 1.0000 1.0000 0.037(2) Uani 1 12 d S . . O2 O 0.03611(13) 0.84689(12) 0.95852(13) 0.0294(6) Uani 1 1 d . . . O3 O -0.0858(4) 0.5000 1.0000 0.040(2) Uani 0.50 2 d SP . . O4 O 0.8851(11) 0.3853(12) 0.8829(12) 0.023(5) Uani 0.10 1 d P . . H4E H 0.8961 0.4265 0.8939 0.027 Uiso 0.10 1 d PR . . H4D H 0.8697 0.3642 0.9184 0.034 Uiso 0.10 1 d PR . . O5 O 0.7475(17) 0.1534(16) 0.7959(15) 0.047(8) Uani 0.10 1 d P . . H5A H 0.7740 0.1185 0.8001 0.071 Uiso 0.10 1 d PR . . H5B H 0.7112 0.1473 0.8201 0.071 Uiso 0.10 1 d PR . . O6 O 0.7484(15) 0.1840(16) 0.6814(13) 0.039(7) Uani 0.10 1 d P . . H6B H 0.7286 0.1536 0.6564 0.059 Uiso 0.10 1 d PR . . H6C H 0.7267 0.2222 0.6782 0.059 Uiso 0.10 1 d PR . . O7 O 0.3281(14) 0.5063(15) 0.2493(15) 0.040(7) Uani 0.10 1 d P . . H7E H 0.3553 0.4859 0.2774 0.048 Uiso 0.10 1 d PR . . H7B H 0.3478 0.5105 0.2101 0.060 Uiso 0.10 1 d PR . . O8 O 0.2750(7) 0.4305(6) 1.0030(7) 0.033(3) Uani 0.20 1 d P . . H8A H 0.2463 0.4589 0.9854 0.049 Uiso 0.20 1 d PR . . H8B H 0.3122 0.4306 0.9794 0.049 Uiso 0.20 1 d PR . . O9 O 0.1708(8) 0.9765(7) 0.3892(8) 0.047(4) Uani 0.20 1 d P . . H9B H 0.1464 0.9654 0.4241 0.070 Uiso 0.20 1 d PR . . H9C H 0.2096 0.9924 0.4028 0.070 Uiso 0.20 1 d PR . . O10 O 0.1895(8) 0.9193(8) 0.1892(7) 0.040(3) Uani 0.20 1 d P . . H10A H 0.1854 0.9546 0.1631 0.060 Uiso 0.20 1 d PR . . H10B H 0.2291 0.9010 0.1829 0.060 Uiso 0.20 1 d PR . . Zn1 Zn 0.05881(2) 0.94119(2) 0.94119(2) 0.0392(3) Uani 1 3 d S . . 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 0.030(3) 0.031(3) 0.034(3) 0.000 0.004(2) 0.000 C2 0.042(3) 0.022(2) 0.038(3) 0.000 0.006(2) 0.000 C3 0.050(9) 0.037(10) 0.051(6) 0.014(7) -0.021(6) -0.008(7) C4 0.046(12) 0.067(12) 0.063(9) 0.010(8) -0.002(8) -0.020(7) C5 0.038(10) 0.035(6) 0.036(4) 0.023(5) -0.004(7) -0.009(4) C6 0.046(7) 0.036(6) 0.031(4) -0.001(4) -0.008(5) -0.015(4) C7 0.039(7) 0.035(9) 0.046(6) -0.011(7) 0.009(5) 0.016(6) C8 0.035(4) 0.044(5) 0.030(4) -0.007(4) 0.007(3) 0.002(3) N1 0.035(4) 0.044(5) 0.030(4) -0.007(4) 0.007(3) 0.002(3) O1 0.037(2) 0.037(2) 0.037(2) 0.000 0.000 0.000 O2 0.0228(11) 0.0322(13) 0.0333(14) -0.0003(10) -0.0006(10) 0.0042(10) O3 0.031(5) 0.025(4) 0.066(6) -0.001(4) 0.000 0.000 O4 0.020(11) 0.022(11) 0.026(12) -0.003(9) -0.011(9) -0.002(9) O5 0.053(17) 0.051(17) 0.039(14) 0.023(13) -0.029(13) -0.041(14) O6 0.042(15) 0.044(15) 0.031(14) 0.013(11) -0.007(12) 0.012(12) O7 0.036(14) 0.048(16) 0.037(15) 0.010(12) -0.013(12) -0.033(12) O8 0.043(7) 0.021(6) 0.035(7) -0.010(5) -0.010(5) -0.011(5) O9 0.051(9) 0.041(8) 0.049(8) 0.019(6) -0.040(7) -0.028(7) O10 0.048(8) 0.049(8) 0.022(6) 0.005(5) 0.006(6) 0.007(6) Zn1 0.0392(3) 0.0392(3) 0.0392(3) 0.0006(2) -0.0006(2) -0.0006(2) _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 O2 1.203(4) 3_557 ? C1 O2 1.203(4) . ? C1 C2 1.499(8) . ? C2 C7 1.37(2) . ? C2 C7 1.37(2) 3_557 ? C2 C3 1.37(2) 3_557 ? C2 C3 1.37(2) . ? C3 C7 0.465(18) 3_557 ? C3 C6 1.07(2) 3_557 ? C3 C4 1.41(2) . ? C3 C5 1.93(2) 3_557 ? C3 H3A 0.9601 . ? C4 C5 0.645(14) 3_557 ? C4 C6 0.688(14) 3_557 ? C4 C5 1.335(19) . ? C4 C4 1.75(3) 3_557 ? C4 C7 1.84(2) 3_557 ? C4 N1 1.95(2) 3_557 ? C4 C8 1.95(2) 3_557 ? C4 H4A 0.9600 . ? C5 C4 0.645(14) 3_557 ? C5 C5 0.78(2) 3_557 ? C5 C6 1.331(18) . ? C5 C8 1.527(14) . ? C5 N1 1.823(14) 3_557 ? C5 C8 1.823(14) 3_557 ? C5 C3 1.93(2) 3_557 ? C5 C6 2.001(17) 3_557 ? C6 C4 0.688(14) 3_557 ? C6 C3 1.07(2) 3_557 ? C6 C7 1.397(19) . ? C6 C5 2.001(17) 3_557 ? C6 H6A 0.9600 . ? C7 C3 0.465(18) 3_557 ? C7 C4 1.84(2) 3_557 ? C7 H7A 0.9601 . ? C8 C8 0.823(14) 4_567 ? C8 O3 1.107(10) . ? C8 C8 1.271(16) 3_557 ? C8 C8 1.483(15) 2_565 ? C8 C5 1.823(14) 3_557 ? C8 C4 1.95(2) 3_557 ? C8 H1A 0.9001 . ? O1 Zn1 1.9651(8) 2_575 ? O1 Zn1 1.9651(8) 4_577 ? O1 Zn1 1.9651(8) . ? O1 Zn1 1.9651(8) 3_557 ? O2 Zn1 1.901(2) . ? O3 N1 1.107(10) 4_567 ? O3 C8 1.107(10) 4_567 ? O4 H4E 0.8500 . ? O4 H4D 0.8501 . ? O5 H5A 0.8500 . ? O5 H5B 0.8500 . ? O6 H6B 0.8501 . ? O6 H6C 0.8500 . ? O7 H7E 0.8500 . ? O7 H7B 0.8500 . ? O8 H8A 0.8500 . ? O8 H8B 0.8501 . ? O9 H9B 0.8501 . ? O9 H9C 0.8500 . ? O10 H10A 0.8500 . ? O10 H10B 0.8500 . ? Zn1 O2 1.901(2) 7_665 ? Zn1 O2 1.901(2) 10_656 ? 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 O2 C1 O2 123.8(5) 3_557 . ? O2 C1 C2 118.1(3) 3_557 . ? O2 C1 C2 118.1(3) . . ? C7 C2 C7 137.0(13) . 3_557 ? C7 C2 C3 19.5(7) . 3_557 ? C7 C2 C3 117.5(11) 3_557 3_557 ? C7 C2 C3 117.5(11) . . ? C7 C2 C3 19.5(7) 3_557 . ? C3 C2 C3 98.0(14) 3_557 . ? C7 C2 C1 111.5(6) . . ? C7 C2 C1 111.5(6) 3_557 . ? C3 C2 C1 131.0(7) 3_557 . ? C3 C2 C1 131.0(7) . . ? C7 C3 C6 127(6) 3_557 3_557 ? C7 C3 C2 80(5) 3_557 . ? C6 C3 C2 152.6(17) 3_557 . ? C7 C3 C4 156(6) 3_557 . ? C6 C3 C4 28.3(9) 3_557 . ? C2 C3 C4 124.4(16) . . ? C7 C3 C5 169(6) 3_557 3_557 ? C6 C3 C5 41.2(10) 3_557 3_557 ? C2 C3 C5 111.4(12) . 3_557 ? C4 C3 C5 13.0(9) . 3_557 ? C7 C3 H3A 37.6 3_557 . ? C6 C3 H3A 89.9 3_557 . ? C2 C3 H3A 117.5 . . ? C4 C3 H3A 118.1 . . ? C5 C3 H3A 131.1 3_557 . ? C5 C4 C6 174(4) 3_557 3_557 ? C5 C4 C5 22.9(16) 3_557 . ? C6 C4 C5 162(3) 3_557 . ? C5 C4 C3 138(3) 3_557 . ? C6 C4 C3 47.2(18) 3_557 . ? C5 C4 C3 115.2(18) . . ? C5 C4 C4 41(2) 3_557 3_557 ? C6 C4 C4 143.8(18) 3_557 3_557 ? C5 C4 C4 18.6(10) . 3_557 ? C3 C4 C4 96.6(11) . 3_557 ? C5 C4 C7 144(3) 3_557 3_557 ? C6 C4 C7 41.2(16) 3_557 3_557 ? C5 C4 C7 121.1(15) . 3_557 ? C3 C4 C7 6.0(14) . 3_557 ? C4 C4 C7 102.6(8) 3_557 3_557 ? C5 C4 N1 41(2) 3_557 3_557 ? C6 C4 N1 133(2) 3_557 3_557 ? C5 C4 N1 64.3(7) . 3_557 ? C3 C4 N1 177.4(16) . 3_557 ? C4 C4 N1 82.7(5) 3_557 3_557 ? C7 C4 N1 174.3(13) 3_557 3_557 ? C5 C4 C8 41(2) 3_557 3_557 ? C6 C4 C8 133(2) 3_557 3_557 ? C5 C4 C8 64.3(7) . 3_557 ? C3 C4 C8 177.4(16) . 3_557 ? C4 C4 C8 82.7(5) 3_557 3_557 ? C7 C4 C8 174.3(13) 3_557 3_557 ? N1 C4 C8 0.0(7) 3_557 3_557 ? C5 C4 H4A 100.3 3_557 . ? C6 C4 H4A 74.8 3_557 . ? C5 C4 H4A 122.9 . . ? C3 C4 H4A 121.9 . . ? C4 C4 H4A 141.4 3_557 . ? C7 C4 H4A 116.0 3_557 . ? N1 C4 H4A 58.8 3_557 . ? C8 C4 H4A 58.8 3_557 . ? C4 C5 C5 138(2) 3_557 3_557 ? C4 C5 C6 3(2) 3_557 . ? C5 C5 C6 141.2(8) 3_557 . ? C4 C5 C4 120(3) 3_557 . ? C5 C5 C4 18.7(10) 3_557 . ? C6 C5 C4 122.8(15) . . ? C4 C5 C8 122(3) 3_557 . ? C5 C5 C8 99.1(5) 3_557 . ? C6 C5 C8 119.6(11) . . ? C4 C5 C8 117.6(10) . . ? C4 C5 N1 164(3) 3_557 3_557 ? C5 C5 N1 55.8(4) 3_557 3_557 ? C6 C5 N1 162.2(10) . 3_557 ? C4 C5 N1 74.5(8) . 3_557 ? C8 C5 N1 43.5(6) . 3_557 ? C4 C5 C8 164(3) 3_557 3_557 ? C5 C5 C8 55.8(4) 3_557 3_557 ? C6 C5 C8 162.2(10) . 3_557 ? C4 C5 C8 74.5(8) . 3_557 ? C8 C5 C8 43.5(6) . 3_557 ? N1 C5 C8 0.0(3) 3_557 3_557 ? C4 C5 C3 29(2) 3_557 3_557 ? C5 C5 C3 109.5(7) 3_557 3_557 ? C6 C5 C3 31.8(9) . 3_557 ? C4 C5 C3 91.0(13) . 3_557 ? C8 C5 C3 151.4(10) . 3_557 ? N1 C5 C3 164.8(10) 3_557 3_557 ? C8 C5 C3 164.8(10) 3_557 3_557 ? C4 C5 C6 114(3) 3_557 3_557 ? C5 C5 C6 24.7(5) 3_557 3_557 ? C6 C5 C6 116.8(11) . 3_557 ? C4 C5 C6 6.0(9) . 3_557 ? C8 C5 C6 123.6(8) . 3_557 ? N1 C5 C6 80.4(5) 3_557 3_557 ? C8 C5 C6 80.4(5) 3_557 3_557 ? C3 C5 C6 85.0(8) 3_557 3_557 ? C4 C6 C3 105(2) 3_557 3_557 ? C4 C6 C5 2.9(19) 3_557 . ? C3 C6 C5 107.0(16) 3_557 . ? C4 C6 C7 120(2) 3_557 . ? C3 C6 C7 15.3(15) 3_557 . ? C5 C6 C7 122.3(12) . . ? C4 C6 C5 11.7(18) 3_557 3_557 ? C3 C6 C5 92.9(14) 3_557 3_557 ? C5 C6 C5 14.2(5) . 3_557 ? C7 C6 C5 108.2(10) . 3_557 ? C4 C6 H6A 122.4 3_557 . ? C3 C6 H6A 133.0 3_557 . ? C5 C6 H6A 120.0 . . ? C7 C6 H6A 117.7 . . ? C5 C6 H6A 134.1 3_557 . ? C3 C7 C2 81(5) 3_557 . ? C3 C7 C6 37(4) 3_557 . ? C2 C7 C6 117.8(11) . . ? C3 C7 C4 18(5) 3_557 3_557 ? C2 C7 C4 98.9(10) . 3_557 ? C6 C7 C4 18.9(7) . 3_557 ? C3 C7 H7A 159.6 3_557 . ? C2 C7 H7A 119.8 . . ? C6 C7 H7A 122.3 . . ? C4 C7 H7A 141.2 3_557 . ? C8 C8 O3 68.2(4) 4_567 . ? C8 C8 C8 87.5(4) 4_567 3_557 ? O3 C8 C8 154.0(8) . 3_557 ? C8 C8 C8 58.9(7) 4_567 2_565 ? O3 C8 C8 126.3(9) . 2_565 ? C8 C8 C8 33.7(6) 3_557 2_565 ? C8 C8 C5 160.0(15) 4_567 . ? O3 C8 C5 119.6(7) . . ? C8 C8 C5 80.7(5) 3_557 . ? C8 C8 C5 113.4(9) 2_565 . ? C8 C8 C5 141.0(8) 4_567 3_557 ? O3 C8 C5 143.7(6) . 3_557 ? C8 C8 C5 55.8(4) 3_557 3_557 ? C8 C8 C5 88.4(8) 2_565 3_557 ? C5 C8 C5 25.0(7) . 3_557 ? C8 C8 C4 160.9(14) 4_567 3_557 ? O3 C8 C4 103.4(7) . 3_557 ? C8 C8 C4 96.8(6) 3_557 3_557 ? C8 C8 C4 129.7(9) 2_565 3_557 ? C5 C8 C4 16.3(7) . 3_557 ? C5 C8 C4 41.3(5) 3_557 3_557 ? C8 C8 H1A 55.6 4_567 . ? O3 C8 H1A 120.2 . . ? C8 C8 H1A 42.9 3_557 . ? C8 C8 H1A 10.7 2_565 . ? C5 C8 H1A 120.2 . . ? C5 C8 H1A 95.7 3_557 . ? C4 C8 H1A 136.3 3_557 . ? Zn1 O1 Zn1 109.5 2_575 4_577 ? Zn1 O1 Zn1 109.471(1) 2_575 . ? Zn1 O1 Zn1 109.5 4_577 . ? Zn1 O1 Zn1 109.5 2_575 3_557 ? Zn1 O1 Zn1 109.5 4_577 3_557 ? Zn1 O1 Zn1 109.5 . 3_557 ? C1 O2 Zn1 134.5(3) . . ? C8 O3 N1 43.6(8) . 4_567 ? C8 O3 C8 43.6(8) . 4_567 ? N1 O3 C8 0.0(11) 4_567 4_567 ? H4E O4 H4D 109.5 . . ? H5A O5 H5B 109.5 . . ? H6B O6 H6C 109.5 . . ? H7E O7 H7B 109.5 . . ? H8A O8 H8B 109.5 . . ? H9B O9 H9C 109.5 . . ? H10A O10 H10B 109.5 . . ? O2 Zn1 O2 110.38(8) 7_665 . ? O2 Zn1 O2 110.38(8) 7_665 10_656 ? O2 Zn1 O2 110.38(8) . 10_656 ? O2 Zn1 O1 108.54(9) 7_665 . ? O2 Zn1 O1 108.54(9) . . ? O2 Zn1 O1 108.54(9) 10_656 . ? 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 O2 C1 C2 C7 49.5(10) 3_557 . . . ? O2 C1 C2 C7 -130.5(10) . . . . ? O2 C1 C2 C7 -130.5(10) 3_557 . . 3_557 ? O2 C1 C2 C7 49.5(10) . . . 3_557 ? O2 C1 C2 C3 50.1(12) 3_557 . . 3_557 ? O2 C1 C2 C3 -129.9(12) . . . 3_557 ? O2 C1 C2 C3 -129.9(12) 3_557 . . . ? O2 C1 C2 C3 50.1(12) . . . . ? C7 C2 C3 C7 179(4) . . . 3_557 ? C3 C2 C3 C7 178(6) 3_557 . . 3_557 ? C1 C2 C3 C7 -2(6) . . . 3_557 ? C7 C2 C3 C6 -2(6) . . . 3_557 ? C7 C2 C3 C6 179(100) 3_557 . . 3_557 ? C3 C2 C3 C6 -2(4) 3_557 . . 3_557 ? C1 C2 C3 C6 178(4) . . . 3_557 ? C7 C2 C3 C4 0(3) . . . . ? C7 C2 C3 C4 -179(7) 3_557 . . . ? C3 C2 C3 C4 -0.2(12) 3_557 . . . ? C1 C2 C3 C4 179.8(12) . . . . ? C7 C2 C3 C5 0(2) . . . 3_557 ? C7 C2 C3 C5 -179(6) 3_557 . . 3_557 ? C3 C2 C3 C5 -0.9(5) 3_557 . . 3_557 ? C1 C2 C3 C5 179.1(5) . . . 3_557 ? C7 C3 C4 C5 -179(100) 3_557 . . 3_557 ? C6 C3 C4 C5 175(5) 3_557 . . 3_557 ? C2 C3 C4 C5 -3(5) . . . 3_557 ? C7 C3 C4 C6 5(14) 3_557 . . 3_557 ? C2 C3 C4 C6 -178(3) . . . 3_557 ? C5 C3 C4 C6 -175(5) 3_557 . . 3_557 ? C7 C3 C4 C5 -175(14) 3_557 . . . ? C6 C3 C4 C5 180(3) 3_557 . . . ? C2 C3 C4 C5 2(3) . . . . ? C5 C3 C4 C5 4(3) 3_557 . . . ? C7 C3 C4 C4 -176(14) 3_557 . . 3_557 ? C6 C3 C4 C4 178(3) 3_557 . . 3_557 ? C2 C3 C4 C4 0(2) . . . 3_557 ? C5 C3 C4 C4 3(3) 3_557 . . 3_557 ? C6 C3 C4 C7 -5(14) 3_557 . . 3_557 ? C2 C3 C4 C7 177(16) . . . 3_557 ? C5 C3 C4 C7 179(100) 3_557 . . 3_557 ? C7 C3 C4 N1 109(35) 3_557 . . 3_557 ? C6 C3 C4 N1 103(34) 3_557 . . 3_557 ? C2 C3 C4 N1 -75(34) . . . 3_557 ? C5 C3 C4 N1 -72(33) 3_557 . . 3_557 ? C7 C3 C4 C8 109(35) 3_557 . . 3_557 ? C6 C3 C4 C8 103(34) 3_557 . . 3_557 ? C2 C3 C4 C8 -75(34) . . . 3_557 ? C5 C3 C4 C8 -72(33) 3_557 . . 3_557 ? C5 C4 C5 C4 169(7) 3_557 . . 3_557 ? C6 C4 C5 C4 -3(8) 3_557 . . 3_557 ? C3 C4 C5 C4 -4(2) . . . 3_557 ? C7 C4 C5 C4 -4.5(19) 3_557 . . 3_557 ? N1 C4 C5 C4 173(3) 3_557 . . 3_557 ? C8 C4 C5 C4 173(3) 3_557 . . 3_557 ? C6 C4 C5 C5 -172(11) 3_557 . . 3_557 ? C3 C4 C5 C5 -173(5) . . . 3_557 ? C4 C4 C5 C5 -169(7) 3_557 . . 3_557 ? C7 C4 C5 C5 -173(5) 3_557 . . 3_557 ? N1 C4 C5 C5 5(4) 3_557 . . 3_557 ? C8 C4 C5 C5 5(4) 3_557 . . 3_557 ? C5 C4 C5 C6 170(5) 3_557 . . . ? C6 C4 C5 C6 -1(9) 3_557 . . . ? C3 C4 C5 C6 -2(2) . . . . ? C4 C4 C5 C6 2(2) 3_557 . . . ? C7 C4 C5 C6 -3(2) 3_557 . . . ? N1 C4 C5 C6 175.1(14) 3_557 . . . ? C8 C4 C5 C6 175.1(14) 3_557 . . . ? C5 C4 C5 C8 -11(4) 3_557 . . . ? C6 C4 C5 C8 178(8) 3_557 . . . ? C3 C4 C5 C8 177.0(14) . . . . ? C4 C4 C5 C8 -179(3) 3_557 . . . ? C7 C4 C5 C8 176.4(14) 3_557 . . . ? N1 C4 C5 C8 -5.8(9) 3_557 . . . ? C8 C4 C5 C8 -5.8(9) 3_557 . . . ? C5 C4 C5 N1 -5(4) 3_557 . . 3_557 ? C6 C4 C5 N1 -176(9) 3_557 . . 3_557 ? C3 C4 C5 N1 -177.2(17) . . . 3_557 ? C4 C4 C5 N1 -173(3) 3_557 . . 3_557 ? C7 C4 C5 N1 -177.8(15) 3_557 . . 3_557 ? C8 C4 C5 N1 0.0 3_557 . . 3_557 ? C5 C4 C5 C8 -5(4) 3_557 . . 3_557 ? C6 C4 C5 C8 -176(9) 3_557 . . 3_557 ? C3 C4 C5 C8 -177.2(17) . . . 3_557 ? C4 C4 C5 C8 -173(3) 3_557 . . 3_557 ? C7 C4 C5 C8 -177.8(15) 3_557 . . 3_557 ? N1 C4 C5 C8 0.0 3_557 . . 3_557 ? C5 C4 C5 C3 171(5) 3_557 . . 3_557 ? C6 C4 C5 C3 -1(9) 3_557 . . 3_557 ? C3 C4 C5 C3 -2(2) . . . 3_557 ? C4 C4 C5 C3 2(2) 3_557 . . 3_557 ? C7 C4 C5 C3 -2.2(12) 3_557 . . 3_557 ? N1 C4 C5 C3 175.6(10) 3_557 . . 3_557 ? C8 C4 C5 C3 175.6(10) 3_557 . . 3_557 ? C5 C4 C5 C6 172(11) 3_557 . . 3_557 ? C3 C4 C5 C6 -1(7) . . . 3_557 ? C4 C4 C5 C6 3(8) 3_557 . . 3_557 ? C7 C4 C5 C6 -1(8) 3_557 . . 3_557 ? N1 C4 C5 C6 176(9) 3_557 . . 3_557 ? C8 C4 C5 C6 176(9) 3_557 . . 3_557 ? C5 C5 C6 C4 -26(39) 3_557 . . 3_557 ? C4 C5 C6 C4 -31(40) . . . 3_557 ? C8 C5 C6 C4 150(40) . . . 3_557 ? N1 C5 C6 C4 133(40) 3_557 . . 3_557 ? C8 C5 C6 C4 133(40) 3_557 . . 3_557 ? C3 C5 C6 C4 -32(40) 3_557 . . 3_557 ? C6 C5 C6 C4 -31(40) 3_557 . . 3_557 ? C4 C5 C6 C3 32(40) 3_557 . . 3_557 ? C5 C5 C6 C3 6(4) 3_557 . . 3_557 ? C4 C5 C6 C3 1(2) . . . 3_557 ? C8 C5 C6 C3 -178.2(16) . . . 3_557 ? N1 C5 C6 C3 165(3) 3_557 . . 3_557 ? C8 C5 C6 C3 165(3) 3_557 . . 3_557 ? C6 C5 C6 C3 0.6(15) 3_557 . . 3_557 ? C4 C5 C6 C7 32(40) 3_557 . . . ? C5 C5 C6 C7 5(4) 3_557 . . . ? C4 C5 C6 C7 0(2) . . . . ? C8 C5 C6 C7 -178.6(13) . . . . ? N1 C5 C6 C7 165(3) 3_557 . . . ? C8 C5 C6 C7 165(3) 3_557 . . . ? C3 C5 C6 C7 0(2) 3_557 . . . ? C6 C5 C6 C7 0.3(17) 3_557 . . . ? C4 C5 C6 C5 26(39) 3_557 . . 3_557 ? C4 C5 C6 C5 -5(3) . . . 3_557 ? C8 C5 C6 C5 176(4) . . . 3_557 ? N1 C5 C6 C5 160(7) 3_557 . . 3_557 ? C8 C5 C6 C5 160(7) 3_557 . . 3_557 ? C3 C5 C6 C5 -6(4) 3_557 . . 3_557 ? C6 C5 C6 C5 -5(3) 3_557 . . 3_557 ? C7 C2 C7 C3 -1(5) 3_557 . . 3_557 ? C3 C2 C7 C3 -2(6) . . . 3_557 ? C1 C2 C7 C3 179(5) . . . 3_557 ? C7 C2 C7 C6 -1.5(13) 3_557 . . . ? C3 C2 C7 C6 0(4) 3_557 . . . ? C3 C2 C7 C6 -2(3) . . . . ? C1 C2 C7 C6 178.5(13) . . . . ? C7 C2 C7 C4 -0.4(7) 3_557 . . 3_557 ? C3 C2 C7 C4 1(4) 3_557 . . 3_557 ? C3 C2 C7 C4 -1(2) . . . 3_557 ? C1 C2 C7 C4 179.6(7) . . . 3_557 ? C4 C6 C7 C3 3(8) 3_557 . . 3_557 ? C5 C6 C7 C3 1(8) . . . 3_557 ? C5 C6 C7 C3 3(8) 3_557 . . 3_557 ? C4 C6 C7 C2 3(3) 3_557 . . . ? C3 C6 C7 C2 0(6) 3_557 . . . ? C5 C6 C7 C2 2(3) . . . . ? C5 C6 C7 C2 3.1(19) 3_557 . . . ? C3 C6 C7 C4 -3(8) 3_557 . . 3_557 ? C5 C6 C7 C4 -2(2) . . . 3_557 ? C5 C6 C7 C4 0(2) 3_557 . . 3_557 ? C4 C5 C8 C8 -116(3) 3_557 . . 4_567 ? C5 C5 C8 C8 59(4) 3_557 . . 4_567 ? C6 C5 C8 C8 -118(2) . . . 4_567 ? C4 C5 C8 C8 63(3) . . . 4_567 ? N1 C5 C8 C8 55(2) 3_557 . . 4_567 ? C8 C5 C8 C8 55(2) 3_557 . . 4_567 ? C3 C5 C8 C8 -120(2) 3_557 . . 4_567 ? C6 C5 C8 C8 63(3) 3_557 . . 4_567 ? C4 C5 C8 O3 -8(3) 3_557 . . . ? C5 C5 C8 O3 167.3(16) 3_557 . . . ? C6 C5 C8 O3 -10.2(16) . . . . ? C4 C5 C8 O3 170.7(11) . . . . ? N1 C5 C8 O3 162.6(15) 3_557 . . . ? C8 C5 C8 O3 162.6(15) 3_557 . . . ? C3 C5 C8 O3 -12(3) 3_557 . . . ? C6 C5 C8 O3 171.0(7) 3_557 . . . ? C4 C5 C8 C8 -171(3) 3_557 . . 3_557 ? C5 C5 C8 C8 5(2) 3_557 . . 3_557 ? C6 C5 C8 C8 -172.8(12) . . . 3_557 ? C4 C5 C8 C8 8.2(13) . . . 3_557 ? N1 C5 C8 C8 0.000(1) 3_557 . . 3_557 ? C3 C5 C8 C8 -175(2) 3_557 . . 3_557 ? C6 C5 C8 C8 8.5(13) 3_557 . . 3_557 ? C4 C5 C8 C8 -179(2) 3_557 . . 2_565 ? C5 C5 C8 C8 -3(2) 3_557 . . 2_565 ? C6 C5 C8 C8 179.0(9) . . . 2_565 ? C4 C5 C8 C8 -0.1(12) . . . 2_565 ? N1 C5 C8 C8 -8.2(6) 3_557 . . 2_565 ? C8 C5 C8 C8 -8.2(6) 3_557 . . 2_565 ? C3 C5 C8 C8 177(2) 3_557 . . 2_565 ? C6 C5 C8 C8 0.2(10) 3_557 . . 2_565 ? C4 C5 C8 C5 -176(4) 3_557 . . 3_557 ? C6 C5 C8 C5 -178(3) . . . 3_557 ? C4 C5 C8 C5 3.4(14) . . . 3_557 ? N1 C5 C8 C5 -5(2) 3_557 . . 3_557 ? C8 C5 C8 C5 -5(2) 3_557 . . 3_557 ? C3 C5 C8 C5 -180(4) 3_557 . . 3_557 ? C6 C5 C8 C5 3.7(12) 3_557 . . 3_557 ? C5 C5 C8 C4 176(4) 3_557 . . 3_557 ? C6 C5 C8 C4 -2(2) . . . 3_557 ? C4 C5 C8 C4 179(3) . . . 3_557 ? N1 C5 C8 C4 171(3) 3_557 . . 3_557 ? C8 C5 C8 C4 171(3) 3_557 . . 3_557 ? C3 C5 C8 C4 -4(2) 3_557 . . 3_557 ? C6 C5 C8 C4 179(3) 3_557 . . 3_557 ? O2 C1 O2 Zn1 4.69(14) 3_557 . . . ? C2 C1 O2 Zn1 -175.31(14) . . . . ? C8 C8 O3 N1 0.000(1) 4_567 . . 4_567 ? C8 C8 O3 N1 -21.9(12) 3_557 . . 4_567 ? C8 C8 O3 N1 10.0(8) 2_565 . . 4_567 ? C5 C8 O3 N1 -159.5(19) . . . 4_567 ? C5 C8 O3 N1 -150(2) 3_557 . . 4_567 ? C4 C8 O3 N1 -161.9(15) 3_557 . . 4_567 ? C8 C8 O3 C8 -21.9(12) 3_557 . . 4_567 ? C8 C8 O3 C8 10.0(8) 2_565 . . 4_567 ? C5 C8 O3 C8 -159.5(19) . . . 4_567 ? C5 C8 O3 C8 -150(2) 3_557 . . 4_567 ? C4 C8 O3 C8 -161.9(15) 3_557 . . 4_567 ? C1 O2 Zn1 O2 -126.7(3) . . . 7_665 ? C1 O2 Zn1 O2 111.0(3) . . . 10_656 ? C1 O2 Zn1 O1 -7.8(2) . . . . ? Zn1 O1 Zn1 O2 2.33(7) 2_575 . . 7_665 ? Zn1 O1 Zn1 O2 -117.67(7) 4_577 . . 7_665 ? Zn1 O1 Zn1 O2 122.33(7) 3_557 . . 7_665 ? Zn1 O1 Zn1 O2 -117.67(7) 2_575 . . . ? Zn1 O1 Zn1 O2 122.33(7) 4_577 . . . ? Zn1 O1 Zn1 O2 2.33(7) 3_557 . . . ? Zn1 O1 Zn1 O2 122.33(7) 2_575 . . 10_656 ? Zn1 O1 Zn1 O2 2.33(7) 4_577 . . 10_656 ? Zn1 O1 Zn1 O2 -117.67(7) 3_557 . . 10_656 ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 27.96 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.669 _refine_diff_density_min -0.878 _refine_diff_density_rms 0.059 # Attachment '- NJU-Bai2.cif' data_aa _database_code_depnum_ccdc_archive 'CCDC 794988' #TrackingRef '- NJU-Bai2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C51 H38 N5 O18 Zn4' _chemical_formula_weight 1270.34 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 Monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' 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 19.0893(15) _cell_length_b 26.952(2) _cell_length_c 31.7133(18) _cell_angle_alpha 90.00 _cell_angle_beta 119.592(3) _cell_angle_gamma 90.00 _cell_volume 14188.1(17) _cell_formula_units_Z 4 _cell_measurement_temperature 291(2) _cell_measurement_reflns_used 122768 _cell_measurement_theta_min 1.1 _cell_measurement_theta_max 26 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 0.595 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2572 _exptl_absorpt_coefficient_mu 0.697 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8848 _exptl_absorpt_correction_T_max 0.9087 _exptl_absorpt_process_details 'SADABS; Bruker, 2000' _exptl_special_details ; ? ; _diffrn_ambient_temperature 291(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Smart Aepex CCD' _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 95416 _diffrn_reflns_av_R_equivalents 0.0669 _diffrn_reflns_av_sigmaI/netI 0.0681 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -33 _diffrn_reflns_limit_k_max 33 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 39 _diffrn_reflns_theta_min 1.06 _diffrn_reflns_theta_max 26.00 _reflns_number_total 27890 _reflns_number_gt 18198 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART, (Bruker, 2000)' _computing_cell_refinement SMART _computing_data_reduction 'SAINT (Bruker, 2000)' _computing_structure_solution 'SHELXTL (Bruker, 2000)' _computing_structure_refinement SHELXTL _computing_molecular_graphics SHELXTL _computing_publication_material 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^)+(0.0600P)^2^+1.8800P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 27890 _refine_ls_number_parameters 707 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0886 _refine_ls_R_factor_gt 0.0614 _refine_ls_wR_factor_ref 0.1428 _refine_ls_wR_factor_gt 0.1359 _refine_ls_goodness_of_fit_ref 1.074 _refine_ls_restrained_S_all 1.074 _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 C1 C 0.41782(18) 0.58932(11) 0.45930(11) 0.0439(7) Uani 1 1 d . . . C2 C 0.49471(19) 0.59058(11) 0.45739(10) 0.0429(7) Uani 1 1 d . . . C3 C 0.51357(19) 0.63409(11) 0.44130(11) 0.0438(7) Uani 1 1 d . . . H3 H 0.4776 0.6606 0.4306 0.053 Uiso 1 1 calc R . . C4 C 0.58579(18) 0.63775(11) 0.44127(11) 0.0441(7) Uani 1 1 d . . . H4 H 0.5980 0.6666 0.4301 0.053 Uiso 1 1 calc R . . C5 C 0.64019(18) 0.59863(10) 0.45781(11) 0.0421(7) Uani 1 1 d . . . C6 C 0.62131(18) 0.55564(11) 0.47409(11) 0.0469(8) Uani 1 1 d . . . H6 H 0.6576 0.5293 0.4852 0.056 Uiso 1 1 calc R . . C7 C 0.54864(18) 0.55167(12) 0.47386(11) 0.0476(8) Uani 1 1 d . . . H7 H 0.5363 0.5227 0.4848 0.057 Uiso 1 1 calc R . . C8 C 0.71762(18) 0.60239(11) 0.45745(11) 0.0432(7) Uani 1 1 d . . . C9 C 0.86638(18) 0.60879(10) 0.50121(11) 0.0426(7) Uani 1 1 d . . . C10 C 0.91377(17) 0.65135(11) 0.51565(11) 0.0436(7) Uani 1 1 d . . . H10 H 0.8965 0.6794 0.5250 0.052 Uiso 1 1 calc R . . C11 C 0.98705(18) 0.65203(10) 0.51614(10) 0.0409(7) Uani 1 1 d . . . H11 H 1.0189 0.6804 0.5262 0.049 Uiso 1 1 calc R . . C12 C 1.01272(19) 0.61068(11) 0.50175(10) 0.0430(7) Uani 1 1 d . . . C13 C 0.96499(18) 0.56765(11) 0.48707(11) 0.0441(7) Uani 1 1 d . . . H13 H 0.9822 0.5397 0.4775 0.053 Uiso 1 1 calc R . . C14 C 0.89241(18) 0.56677(11) 0.48691(11) 0.0448(7) Uani 1 1 d . . . H14 H 0.8609 0.5382 0.4773 0.054 Uiso 1 1 calc R . . C15 C 1.09003(19) 0.61324(11) 0.50112(11) 0.0463(7) Uani 1 1 d . . . C16 C 0.34835(19) 0.51170(11) 0.58528(11) 0.0471(8) Uani 1 1 d . . . C17 C 0.38861(18) 0.47073(11) 0.62062(11) 0.0469(8) Uani 1 1 d . . . C18 C 0.38853(19) 0.47145(12) 0.66455(11) 0.0513(8) Uani 1 1 d . . . H18 H 0.3635 0.4974 0.6714 0.062 Uiso 1 1 calc R . . C19 C 0.42548(19) 0.43373(12) 0.69815(12) 0.0504(8) Uani 1 1 d . . . H19 H 0.4254 0.4343 0.7274 0.060 Uiso 1 1 calc R . . C20 C 0.46265(18) 0.39497(10) 0.68772(10) 0.0421(7) Uani 1 1 d . . . C21 C 0.4635(2) 0.39387(12) 0.64422(11) 0.0501(8) Uani 1 1 d . . . H21 H 0.4889 0.3681 0.6376 0.060 Uiso 1 1 calc R . . C22 C 0.4261(2) 0.43138(11) 0.61087(11) 0.0498(8) Uani 1 1 d . . . H22 H 0.4260 0.4305 0.5815 0.060 Uiso 1 1 calc R . . C23 C 0.50408(18) 0.85133(12) 0.73613(11) 0.0456(7) Uani 1 1 d . . . C24 C 0.46471(19) 0.81083(11) 0.69878(11) 0.0444(7) Uani 1 1 d . . . C25 C 0.38567(19) 0.81657(11) 0.66117(10) 0.0449(7) Uani 1 1 d . . . H25 H 0.3585 0.8462 0.6581 0.054 Uiso 1 1 calc R . . C26 C 0.34711(18) 0.77834(11) 0.62812(10) 0.0413(7) Uani 1 1 d . . . H26 H 0.2939 0.7819 0.6036 0.050 Uiso 1 1 calc R . . C27 C 0.38935(18) 0.73474(11) 0.63232(10) 0.0432(7) Uani 1 1 d . . . C28 C 0.46895(17) 0.72907(11) 0.66969(10) 0.0425(7) Uani 1 1 d . . . H28 H 0.4969 0.6998 0.6725 0.051 Uiso 1 1 calc R . . C29 C 0.50588(18) 0.76757(11) 0.70251(11) 0.0503(9) Uani 1 1 d . . . H29 H 0.5589 0.7641 0.7272 0.060 Uiso 1 1 calc R . . C30 C 0.34962(18) 0.69667(11) 0.59473(10) 0.0416(7) Uani 1 1 d . . . C31 C 0.17548(18) 0.51368(12) 0.40938(11) 0.0437(7) Uani 1 1 d . . . C32 C 0.13262(17) 0.47507(11) 0.37276(10) 0.0416(7) Uani 1 1 d . . . C33 C 0.10902(17) 0.43183(11) 0.38573(11) 0.0430(7) Uani 1 1 d . . . H33 H 0.1184 0.4277 0.4172 0.052 Uiso 1 1 calc R . . C34 C 0.07125(18) 0.39455(11) 0.35151(10) 0.0434(7) Uani 1 1 d . . . H34 H 0.0554 0.3654 0.3600 0.052 Uiso 1 1 calc R . . C35 C 0.05743(19) 0.40103(10) 0.30496(11) 0.0428(7) Uani 1 1 d . . . C36 C 0.08083(18) 0.44406(11) 0.29143(11) 0.0426(7) Uani 1 1 d . . . H36 H 0.0712 0.4480 0.2599 0.051 Uiso 1 1 calc R . . C37 C 0.11898(18) 0.48154(11) 0.32571(10) 0.0443(7) Uani 1 1 d . . . H37 H 0.1352 0.5106 0.3172 0.053 Uiso 1 1 calc R . . C38 C 0.02004(18) 0.35903(11) 0.27086(11) 0.0455(7) Uani 1 1 d . . . C39 C 0.06312(18) 0.82535(11) 0.30837(11) 0.0459(7) Uani 1 1 d . . . C40 C 0.08485(18) 0.78347(11) 0.29306(11) 0.0431(7) Uani 1 1 d . . . H40 H 0.0752 0.7815 0.2614 0.052 Uiso 1 1 calc R . . C41 C 0.12148(18) 0.74357(11) 0.32494(10) 0.0441(7) Uani 1 1 d . . . H41 H 0.1373 0.7155 0.3148 0.053 Uiso 1 1 calc R . . C42 C 0.13396(18) 0.74661(11) 0.37236(10) 0.0434(7) Uani 1 1 d . . . C43 C 0.11086(18) 0.78818(11) 0.38727(12) 0.0461(7) Uani 1 1 d . . . H43 H 0.1186 0.7896 0.4186 0.055 Uiso 1 1 calc R . . C44 C 0.07553(19) 0.82878(12) 0.35563(11) 0.0483(8) Uani 1 1 d . . . H44 H 0.0608 0.8572 0.3659 0.058 Uiso 1 1 calc R . . C45 C 0.17358(17) 0.70328(11) 0.40579(11) 0.0434(7) Uani 1 1 d . . . C46 C 0.54806(16) 0.57261(11) 0.59435(10) 0.0406(7) Uani 1 1 d . . . H46 H 0.5205 0.5426 0.5863 0.049 Uiso 1 1 calc R . . C47 C 0.68170(18) 0.52411(11) 0.62854(11) 0.0464(8) Uani 1 1 d . . . H47A H 0.6907 0.5109 0.6589 0.070 Uiso 1 1 calc R . . H47B H 0.7326 0.5296 0.6301 0.070 Uiso 1 1 calc R . . H47C H 0.6506 0.5009 0.6031 0.070 Uiso 1 1 calc R . . C48 C 0.68522(18) 0.62003(10) 0.62965(11) 0.0432(7) Uani 1 1 d . . . H48A H 0.6654 0.6394 0.6006 0.065 Uiso 1 1 calc R . . H48B H 0.7410 0.6124 0.6417 0.065 Uiso 1 1 calc R . . H48C H 0.6796 0.6385 0.6537 0.065 Uiso 1 1 calc R . . C49 C 0.45184(17) 0.70220(10) 0.52444(11) 0.0424(7) Uani 1 1 d . . . H49 H 0.4966 0.6964 0.5547 0.051 Uiso 1 1 calc R . . C50 C 0.53517(17) 0.76377(11) 0.50495(11) 0.0428(7) Uani 1 1 d . . . H50A H 0.5413 0.7960 0.5193 0.064 Uiso 1 1 calc R . . H50B H 0.5375 0.7667 0.4755 0.064 Uiso 1 1 calc R . . H50C H 0.5777 0.7424 0.5271 0.064 Uiso 1 1 calc R . . C51 C 0.37799(18) 0.75890(10) 0.44972(11) 0.0439(7) Uani 1 1 d . . . H51A H 0.3507 0.7308 0.4298 0.066 Uiso 1 1 calc R . . H51B H 0.3908 0.7820 0.4315 0.066 Uiso 1 1 calc R . . H51C H 0.3437 0.7747 0.4599 0.066 Uiso 1 1 calc R . . N1 N 0.78770(15) 0.60560(9) 0.49946(9) 0.0451(6) Uani 1 1 d . . . N2 N -0.01978(15) 0.36573(9) 0.22639(9) 0.0440(6) Uani 1 1 d . . . N3 N 0.50252(15) 0.85211(9) 0.77681(9) 0.0428(6) Uani 1 1 d . . . N4 N 0.63709(14) 0.57201(8) 0.61854(8) 0.0403(6) Uani 1 1 d . . . N5 N 0.45463(14) 0.74200(8) 0.49374(8) 0.0401(6) Uani 1 1 d . . . O1 O 0.27413(12) 0.61011(7) 0.49826(7) 0.0402(5) Uani 1 1 d . . . O2 O 0.35842(12) 0.61148(7) 0.42729(7) 0.0429(5) Uani 1 1 d . . . O4 O 0.71826(12) 0.60140(7) 0.41816(7) 0.0430(5) Uani 1 1 d . . . O5 O 1.12271(12) 0.65277(7) 0.50498(7) 0.0436(5) Uani 1 1 d . . . O6 O 1.12315(12) 0.57331(7) 0.49985(7) 0.0406(5) Uani 1 1 d . . . O7 O 0.39279(12) 0.54573(7) 0.58495(7) 0.0394(5) Uani 1 1 d . . . O8 O 0.27629(12) 0.50732(7) 0.55778(7) 0.0432(5) Uani 1 1 d . . . O9 O 0.53916(12) 0.88550(7) 0.72623(7) 0.0401(5) Uani 1 1 d . . . O10 O 0.28108(12) 0.70906(7) 0.56134(7) 0.0417(5) Uani 1 1 d . . . O12 O 0.19755(12) 0.55302(7) 0.39707(7) 0.0406(5) Uani 1 1 d . . . O13 O 0.18717(12) 0.50476(7) 0.45123(7) 0.0395(5) Uani 1 1 d . . . O14 O 0.01946(12) 0.31191(7) 0.27575(7) 0.0413(5) Uani 1 1 d . . . O15 O 0.18414(12) 0.70537(7) 0.44779(7) 0.0412(5) Uani 1 1 d . . . O17 O 0.50929(12) 0.61121(7) 0.58453(7) 0.0427(5) Uani 1 1 d . . . O18 O 0.39269(12) 0.67696(7) 0.51112(7) 0.0422(5) Uani 1 1 d . . . Zn1 Zn 0.26501(2) 0.609406(12) 0.434883(12) 0.04186(9) Uani 1 1 d . . . O16 O 0.19845(11) 0.66818(7) 0.39237(7) 0.0406(5) Uani 1 1 d . . . Zn2 Zn 0.21945(2) 0.553006(12) 0.503833(12) 0.04124(9) Uani 1 1 d . . . O3 O 0.41226(12) 0.56477(7) 0.49014(7) 0.0419(5) Uani 1 1 d . . . Zn3 Zn 0.38863(2) 0.611770(12) 0.549624(12) 0.04213(9) Uani 1 1 d . . . O11 O 0.38456(12) 0.65720(7) 0.60003(7) 0.0409(5) Uani 1 1 d . . . Zn4 Zn 0.22157(2) 0.668665(12) 0.503853(12) 0.04273(10) 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 C1 0.0410(17) 0.0384(16) 0.0383(16) -0.0096(13) 0.0091(13) -0.0016(13) C2 0.0480(17) 0.0396(15) 0.0291(14) 0.0043(12) 0.0099(13) 0.0113(13) C3 0.0448(17) 0.0389(16) 0.0379(15) -0.0020(12) 0.0130(13) 0.0105(13) C4 0.0399(16) 0.0358(15) 0.0432(16) -0.0005(12) 0.0101(13) 0.0111(12) C5 0.0352(15) 0.0343(15) 0.0450(16) 0.0130(12) 0.0106(13) 0.0107(12) C6 0.0322(15) 0.0408(16) 0.0492(18) 0.0129(13) 0.0059(13) -0.0072(12) C7 0.0407(17) 0.0456(17) 0.0482(18) 0.0136(14) 0.0156(14) 0.0083(13) C8 0.0362(15) 0.0414(16) 0.0392(16) 0.0079(13) 0.0087(13) -0.0073(12) C9 0.0399(16) 0.0339(15) 0.0444(16) -0.0062(12) 0.0135(13) 0.0026(12) C10 0.0326(15) 0.0368(15) 0.0440(16) 0.0173(13) 0.0056(12) 0.0096(12) C11 0.0439(16) 0.0330(15) 0.0398(15) 0.0140(12) 0.0161(13) 0.0014(12) C12 0.0455(17) 0.0358(15) 0.0367(15) 0.0050(12) 0.0120(13) 0.0045(13) C13 0.0388(16) 0.0410(16) 0.0439(16) -0.0086(13) 0.0138(13) -0.0021(13) C14 0.0438(17) 0.0412(16) 0.0399(16) -0.0156(13) 0.0133(13) -0.0045(13) C15 0.0401(16) 0.0387(17) 0.0431(16) -0.0120(13) 0.0076(13) -0.0061(13) C16 0.0416(17) 0.0419(17) 0.0407(16) -0.0137(13) 0.0074(14) -0.0052(13) C17 0.0355(15) 0.0426(17) 0.0410(16) -0.0126(13) 0.0024(13) -0.0093(13) C18 0.0415(17) 0.0458(18) 0.0440(17) -0.0121(14) 0.0038(14) -0.0044(14) C19 0.0407(17) 0.0440(17) 0.0474(18) -0.0040(14) 0.0072(14) -0.0032(13) C20 0.0383(15) 0.0377(15) 0.0362(15) -0.0075(12) 0.0075(12) -0.0085(12) C21 0.0512(19) 0.0474(18) 0.0425(17) -0.0096(14) 0.0162(14) -0.0089(15) C22 0.0503(19) 0.0410(17) 0.0411(17) -0.0044(13) 0.0097(14) -0.0055(14) C23 0.0360(16) 0.0463(17) 0.0388(16) -0.0085(13) 0.0065(13) 0.0005(13) C24 0.0469(17) 0.0407(16) 0.0373(15) -0.0031(13) 0.0145(13) -0.0081(13) C25 0.0455(17) 0.0418(16) 0.0326(15) 0.0068(12) 0.0078(13) 0.0078(13) C26 0.0402(16) 0.0405(16) 0.0307(14) 0.0086(12) 0.0079(12) 0.0007(12) C27 0.0347(15) 0.0382(15) 0.0358(15) -0.0017(12) 0.0013(12) -0.0018(12) C28 0.0340(15) 0.0400(16) 0.0387(15) -0.0129(12) 0.0067(12) -0.0092(12) C29 0.0344(15) 0.0379(16) 0.0414(16) -0.0089(13) -0.0097(13) -0.0046(12) C30 0.0414(16) 0.0352(15) 0.0384(15) -0.0069(12) 0.0123(13) -0.0071(12) C31 0.0351(15) 0.0478(17) 0.0377(16) 0.0080(13) 0.0099(13) -0.0017(13) C32 0.0344(15) 0.0374(15) 0.0387(15) 0.0104(12) 0.0072(12) 0.0069(12) C33 0.0344(15) 0.0389(15) 0.0381(15) 0.0107(12) 0.0045(12) 0.0093(12) C34 0.0378(15) 0.0370(15) 0.0393(15) 0.0098(12) 0.0067(12) 0.0080(12) C35 0.0447(17) 0.0314(14) 0.0378(15) 0.0073(12) 0.0093(13) 0.0108(12) C36 0.0420(16) 0.0421(16) 0.0346(15) 0.0084(12) 0.0118(13) 0.0082(13) C37 0.0432(17) 0.0422(16) 0.0353(15) 0.0104(13) 0.0099(13) 0.0154(13) C38 0.0398(16) 0.0424(17) 0.0383(16) 0.0099(13) 0.0070(13) 0.0088(13) C39 0.0359(16) 0.0450(17) 0.0469(17) 0.0035(14) 0.0128(13) 0.0044(13) C40 0.0382(16) 0.0427(16) 0.0345(14) -0.0065(12) 0.0074(12) -0.0072(12) C41 0.0412(17) 0.0424(16) 0.0326(15) -0.0050(12) 0.0058(13) -0.0069(13) C42 0.0413(16) 0.0461(17) 0.0358(15) 0.0101(13) 0.0136(13) 0.0080(13) C43 0.0428(17) 0.0391(16) 0.0461(17) 0.0073(13) 0.0141(14) 0.0120(13) C44 0.0438(17) 0.0513(18) 0.0394(16) 0.0107(14) 0.0127(14) 0.0131(14) C45 0.0326(15) 0.0415(16) 0.0375(16) 0.0031(13) 0.0030(12) 0.0050(12) C46 0.0299(14) 0.0368(15) 0.0370(15) 0.0164(12) 0.0027(11) -0.0032(11) C47 0.0375(16) 0.0390(16) 0.0441(16) 0.0074(13) 0.0057(13) 0.0031(12) C48 0.0429(16) 0.0356(15) 0.0375(15) -0.0100(12) 0.0095(13) -0.0175(12) C49 0.0319(15) 0.0353(15) 0.0413(16) -0.0110(12) 0.0039(12) 0.0076(12) C50 0.0347(15) 0.0404(16) 0.0399(15) -0.0061(12) 0.0082(12) 0.0084(12) C51 0.0385(16) 0.0342(15) 0.0405(16) -0.0159(12) 0.0053(13) 0.0053(12) N1 0.0387(13) 0.0386(13) 0.0439(14) -0.0170(11) 0.0096(11) -0.0087(11) N2 0.0452(14) 0.0352(13) 0.0390(14) 0.0047(10) 0.0112(11) 0.0082(11) N3 0.0368(13) 0.0385(13) 0.0409(14) -0.0034(11) 0.0099(11) -0.0034(10) N4 0.0314(12) 0.0337(12) 0.0402(13) 0.0122(10) 0.0056(10) -0.0076(10) N5 0.0377(13) 0.0318(12) 0.0378(13) -0.0122(10) 0.0085(10) 0.0063(10) O1 0.0356(10) 0.0352(10) 0.0402(10) -0.0016(8) 0.0112(8) 0.0033(8) O2 0.0412(11) 0.0382(10) 0.0352(10) -0.0105(9) 0.0081(9) -0.0071(9) O4 0.0378(11) 0.0372(11) 0.0409(11) -0.0100(8) 0.0094(9) -0.0085(8) O5 0.0399(11) 0.0350(11) 0.0390(11) -0.0018(8) 0.0065(9) 0.0083(9) O6 0.0375(11) 0.0344(10) 0.0375(10) -0.0061(8) 0.0090(9) -0.0078(8) O7 0.0369(11) 0.0359(10) 0.0363(10) -0.0068(8) 0.0112(8) 0.0057(8) O8 0.0452(12) 0.0356(11) 0.0394(11) -0.0079(8) 0.0136(9) -0.0071(9) O9 0.0382(10) 0.0356(10) 0.0388(10) -0.0112(8) 0.0131(9) 0.0005(9) O10 0.0352(11) 0.0372(11) 0.0404(11) -0.0062(8) 0.0092(9) -0.0072(8) O12 0.0406(11) 0.0339(10) 0.0374(10) 0.0017(8) 0.0116(9) 0.0064(8) O13 0.0391(11) 0.0306(10) 0.0346(10) 0.0007(8) 0.0073(8) 0.0044(8) O14 0.0369(11) 0.0417(11) 0.0329(10) -0.0080(8) 0.0077(8) -0.0119(8) O15 0.0353(10) 0.0341(10) 0.0415(11) -0.0006(8) 0.0092(9) -0.0014(8) O17 0.0373(11) 0.0416(11) 0.0387(10) -0.0090(9) 0.0108(9) 0.0083(9) O18 0.0312(10) 0.0383(11) 0.0431(11) -0.0010(9) 0.0076(9) 0.0052(9) Zn1 0.03807(18) 0.03687(18) 0.03827(18) 0.00429(14) 0.00939(14) 0.00962(14) O16 0.0344(10) 0.0337(10) 0.0388(10) 0.0000(8) 0.0067(8) 0.0022(8) Zn2 0.03649(18) 0.03671(18) 0.03849(18) -0.00791(14) 0.00930(14) -0.00461(14) O3 0.0331(10) 0.0378(11) 0.0445(12) -0.0081(9) 0.0113(9) -0.0015(8) Zn3 0.03805(18) 0.03678(18) 0.03836(18) -0.00520(14) 0.00877(14) 0.00995(14) O11 0.0417(11) 0.0368(11) 0.0348(10) -0.0015(8) 0.0117(9) 0.0042(9) Zn4 0.03757(18) 0.03706(18) 0.03916(18) -0.00406(14) 0.00793(14) 0.00884(14) _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 O3 1.228(4) . ? C1 O2 1.239(4) . ? C1 C2 1.499(5) . ? C2 C7 1.379(4) . ? C2 C3 1.395(5) . ? C3 C4 1.383(5) . ? C3 H3 0.9300 . ? C4 C5 1.388(4) . ? C4 H4 0.9300 . ? C5 C6 1.386(4) . ? C5 C8 1.487(5) . ? C6 C7 1.388(5) . ? C6 H6 0.9300 . ? C7 H7 0.9300 . ? C8 O4 1.252(4) . ? C8 N1 1.346(4) . ? C9 C10 1.391(4) . ? C9 C14 1.399(4) . ? C9 N1 1.478(4) . ? C10 C11 1.391(4) . ? C10 H10 0.9300 . ? C11 C12 1.382(4) . ? C11 H11 0.9300 . ? C12 C13 1.405(4) . ? C12 C15 1.487(5) . ? C13 C14 1.383(5) . ? C13 H13 0.9300 . ? C14 H14 0.9300 . ? C15 O5 1.210(4) . ? C15 O6 1.259(4) . ? C16 O8 1.217(4) . ? C16 O7 1.253(4) . ? C16 C17 1.488(4) . ? C17 C18 1.394(5) . ? C17 C22 1.397(5) . ? C18 C19 1.387(4) . ? C18 H18 0.9300 . ? C19 C20 1.392(5) . ? C19 H19 0.9300 . ? C20 C21 1.387(5) . ? C20 N3 1.518(4) 2_646 ? C21 C22 1.380(4) . ? C21 H21 0.9300 . ? C22 H22 0.9300 . ? C23 O9 1.266(4) . ? C23 N3 1.305(4) . ? C23 C24 1.510(4) . ? C24 C29 1.378(4) . ? C24 C25 1.395(4) . ? C25 C26 1.393(4) . ? C25 H25 0.9300 . ? C26 C27 1.394(4) . ? C26 H26 0.9300 . ? C27 C28 1.399(4) . ? C27 C30 1.468(4) . ? C28 C29 1.390(4) . ? C28 H28 0.9300 . ? C29 H29 0.9300 . ? C30 O11 1.222(3) . ? C30 O10 1.256(3) . ? C31 O13 1.256(4) . ? C31 O12 1.271(4) . ? C31 C32 1.471(4) . ? C32 C33 1.383(4) . ? C32 C37 1.393(4) . ? C33 C34 1.391(4) . ? C33 H33 0.9300 . ? C34 C35 1.377(4) . ? C34 H34 0.9300 . ? C35 C36 1.385(4) . ? C35 C38 1.482(4) . ? C36 C37 1.397(4) . ? C36 H36 0.9300 . ? C37 H37 0.9300 . ? C38 N2 1.241(4) . ? C38 O14 1.280(3) . ? C39 C40 1.371(4) . ? C39 C44 1.400(5) . ? C39 N2 1.478(4) 2 ? C40 C41 1.403(4) . ? C40 H40 0.9300 . ? C41 C42 1.404(4) . ? C41 H41 0.9300 . ? C42 C43 1.371(4) . ? C42 C45 1.506(4) . ? C43 C44 1.411(4) . ? C43 H43 0.9300 . ? C44 H44 0.9300 . ? C45 O16 1.225(4) . ? C45 O15 1.246(4) . ? C46 O17 1.225(3) . ? C46 N4 1.480(3) . ? C46 H46 0.9300 . ? C47 N4 1.492(4) . ? C47 H47A 0.9600 . ? C47 H47B 0.9600 . ? C47 H47C 0.9600 . ? C48 N4 1.524(3) . ? C48 H48A 0.9600 . ? C48 H48B 0.9600 . ? C48 H48C 0.9600 . ? C49 O18 1.202(4) . ? C49 N5 1.467(4) . ? C49 H49 0.9300 . ? C50 N5 1.515(4) . ? C50 H50A 0.9600 . ? C50 H50B 0.9600 . ? C50 H50C 0.9600 . ? C51 N5 1.510(3) . ? C51 H51A 0.9600 . ? C51 H51B 0.9600 . ? C51 H51C 0.9600 . ? N2 C39 1.478(4) 2_545 ? N3 C20 1.518(4) 2_656 ? O1 Zn2 1.916(2) . ? O1 Zn4 1.9249(19) . ? O1 Zn1 1.930(2) . ? O1 Zn3 1.9791(19) . ? O2 Zn1 1.914(2) . ? O5 Zn4 1.953(2) 1_655 ? O6 Zn2 1.862(2) 1_655 ? O7 Zn3 2.084(2) . ? O8 Zn2 1.946(2) . ? O10 Zn4 1.9376(19) . ? O12 Zn1 1.9700(19) . ? O13 Zn2 1.9592(19) . ? O15 Zn4 1.843(2) . ? O17 Zn3 2.003(2) . ? O18 Zn3 2.163(2) . ? Zn1 O16 2.0614(19) . ? Zn1 Zn2 3.1188(6) . ? Zn1 Zn4 3.1328(5) . ? Zn2 O6 1.862(2) 1_455 ? Zn2 Zn4 3.1175(5) . ? Zn3 O11 2.045(2) . ? Zn4 O5 1.953(2) 1_455 ? 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 O3 C1 O2 120.5(3) . . ? O3 C1 C2 121.1(3) . . ? O2 C1 C2 118.3(3) . . ? C7 C2 C3 119.9(3) . . ? C7 C2 C1 122.0(3) . . ? C3 C2 C1 117.9(3) . . ? C4 C3 C2 119.8(3) . . ? C4 C3 H3 120.1 . . ? C2 C3 H3 120.1 . . ? C3 C4 C5 120.4(3) . . ? C3 C4 H4 119.8 . . ? C5 C4 H4 119.8 . . ? C6 C5 C4 119.5(3) . . ? C6 C5 C8 120.1(3) . . ? C4 C5 C8 120.4(3) . . ? C5 C6 C7 120.4(3) . . ? C5 C6 H6 119.8 . . ? C7 C6 H6 119.8 . . ? C2 C7 C6 120.0(3) . . ? C2 C7 H7 120.0 . . ? C6 C7 H7 120.0 . . ? O4 C8 N1 119.5(3) . . ? O4 C8 C5 120.3(3) . . ? N1 C8 C5 120.2(3) . . ? C10 C9 C14 119.8(3) . . ? C10 C9 N1 123.0(3) . . ? C14 C9 N1 117.2(3) . . ? C9 C10 C11 120.1(3) . . ? C9 C10 H10 120.0 . . ? C11 C10 H10 120.0 . . ? C12 C11 C10 120.3(3) . . ? C12 C11 H11 119.9 . . ? C10 C11 H11 119.9 . . ? C11 C12 C13 119.8(3) . . ? C11 C12 C15 118.9(3) . . ? C13 C12 C15 121.3(3) . . ? C14 C13 C12 120.0(3) . . ? C14 C13 H13 120.0 . . ? C12 C13 H13 120.0 . . ? C13 C14 C9 120.0(3) . . ? C13 C14 H14 120.0 . . ? C9 C14 H14 120.0 . . ? O5 C15 O6 120.9(3) . . ? O5 C15 C12 120.3(3) . . ? O6 C15 C12 118.6(3) . . ? O8 C16 O7 126.5(3) . . ? O8 C16 C17 116.6(3) . . ? O7 C16 C17 116.7(3) . . ? C18 C17 C22 119.0(3) . . ? C18 C17 C16 119.2(3) . . ? C22 C17 C16 121.8(3) . . ? C19 C18 C17 120.4(3) . . ? C19 C18 H18 119.8 . . ? C17 C18 H18 119.8 . . ? C18 C19 C20 119.5(3) . . ? C18 C19 H19 120.2 . . ? C20 C19 H19 120.2 . . ? C21 C20 C19 120.7(3) . . ? C21 C20 N3 120.3(3) . 2_646 ? C19 C20 N3 118.9(3) . 2_646 ? C22 C21 C20 119.4(3) . . ? C22 C21 H21 120.3 . . ? C20 C21 H21 120.3 . . ? C21 C22 C17 120.9(3) . . ? C21 C22 H22 119.5 . . ? C17 C22 H22 119.5 . . ? O9 C23 N3 120.4(3) . . ? O9 C23 C24 116.8(3) . . ? N3 C23 C24 122.8(3) . . ? C29 C24 C25 119.8(3) . . ? C29 C24 C23 120.2(3) . . ? C25 C24 C23 120.0(3) . . ? C26 C25 C24 120.5(3) . . ? C26 C25 H25 119.7 . . ? C24 C25 H25 119.7 . . ? C25 C26 C27 119.1(3) . . ? C25 C26 H26 120.5 . . ? C27 C26 H26 120.5 . . ? C26 C27 C28 120.5(3) . . ? C26 C27 C30 118.0(3) . . ? C28 C27 C30 121.4(3) . . ? C29 C28 C27 119.3(3) . . ? C29 C28 H28 120.3 . . ? C27 C28 H28 120.3 . . ? C24 C29 C28 120.7(3) . . ? C24 C29 H29 119.7 . . ? C28 C29 H29 119.7 . . ? O11 C30 O10 128.2(3) . . ? O11 C30 C27 117.9(3) . . ? O10 C30 C27 113.8(3) . . ? O13 C31 O12 124.8(3) . . ? O13 C31 C32 116.0(3) . . ? O12 C31 C32 119.1(3) . . ? C33 C32 C37 120.5(3) . . ? C33 C32 C31 119.8(3) . . ? C37 C32 C31 119.6(3) . . ? C32 C33 C34 119.7(3) . . ? C32 C33 H33 120.1 . . ? C34 C33 H33 120.1 . . ? C35 C34 C33 119.7(3) . . ? C35 C34 H34 120.1 . . ? C33 C34 H34 120.1 . . ? C34 C35 C36 121.2(3) . . ? C34 C35 C38 117.0(3) . . ? C36 C35 C38 121.8(3) . . ? C35 C36 C37 119.2(3) . . ? C35 C36 H36 120.4 . . ? C37 C36 H36 120.4 . . ? C32 C37 C36 119.5(3) . . ? C32 C37 H37 120.2 . . ? C36 C37 H37 120.2 . . ? N2 C38 O14 104.2(3) . . ? N2 C38 C35 121.5(3) . . ? O14 C38 C35 134.4(3) . . ? C40 C39 C44 120.8(3) . . ? C40 C39 N2 119.9(3) . 2 ? C44 C39 N2 119.1(3) . 2 ? C39 C40 C41 120.4(3) . . ? C39 C40 H40 119.8 . . ? C41 C40 H40 119.8 . . ? C40 C41 C42 119.2(3) . . ? C40 C41 H41 120.4 . . ? C42 C41 H41 120.4 . . ? C43 C42 C41 120.2(3) . . ? C43 C42 C45 121.8(3) . . ? C41 C42 C45 118.0(3) . . ? C42 C43 C44 120.7(3) . . ? C42 C43 H43 119.6 . . ? C44 C43 H43 119.6 . . ? C39 C44 C43 118.6(3) . . ? C39 C44 H44 120.7 . . ? C43 C44 H44 120.7 . . ? O16 C45 O15 121.3(3) . . ? O16 C45 C42 120.0(3) . . ? O15 C45 C42 118.5(3) . . ? O17 C46 N4 122.4(2) . . ? O17 C46 H46 118.8 . . ? N4 C46 H46 118.8 . . ? N4 C47 H47A 109.5 . . ? N4 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? N4 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? N4 C48 H48A 109.5 . . ? N4 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? N4 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? O18 C49 N5 121.1(2) . . ? O18 C49 H49 119.5 . . ? N5 C49 H49 119.5 . . ? N5 C50 H50A 109.5 . . ? N5 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? N5 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? N5 C51 H51A 109.5 . . ? N5 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? N5 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C8 N1 C9 122.4(3) . . ? C38 N2 C39 122.9(3) . 2_545 ? C23 N3 C20 122.0(3) . 2_656 ? C46 N4 C47 120.6(2) . . ? C46 N4 C48 121.2(2) . . ? C47 N4 C48 118.0(2) . . ? C49 N5 C51 119.9(2) . . ? C49 N5 C50 119.5(2) . . ? C51 N5 C50 120.5(3) . . ? Zn2 O1 Zn4 108.51(10) . . ? Zn2 O1 Zn1 108.37(9) . . ? Zn4 O1 Zn1 108.72(9) . . ? Zn2 O1 Zn3 111.89(9) . . ? Zn4 O1 Zn3 108.64(9) . . ? Zn1 O1 Zn3 110.63(10) . . ? C1 O2 Zn1 114.5(2) . . ? C15 O5 Zn4 130.2(2) . 1_655 ? C15 O6 Zn2 138.1(2) . 1_655 ? C16 O7 Zn3 141.59(19) . . ? C16 O8 Zn2 120.7(2) . . ? C30 O10 Zn4 121.78(19) . . ? C31 O12 Zn1 132.27(19) . . ? C31 O13 Zn2 126.15(19) . . ? C45 O15 Zn4 142.0(2) . . ? C46 O17 Zn3 122.18(19) . . ? C49 O18 Zn3 123.41(19) . . ? O2 Zn1 O1 121.34(8) . . ? O2 Zn1 O12 108.38(8) . . ? O1 Zn1 O12 109.70(9) . . ? O2 Zn1 O16 101.94(9) . . ? O1 Zn1 O16 112.52(8) . . ? O12 Zn1 O16 100.85(8) . . ? O2 Zn1 Zn2 134.59(6) . . ? O1 Zn1 Zn2 35.67(6) . . ? O12 Zn1 Zn2 74.09(6) . . ? O16 Zn1 Zn2 122.53(6) . . ? O2 Zn1 Zn4 131.08(6) . . ? O1 Zn1 Zn4 35.59(6) . . ? O12 Zn1 Zn4 119.96(6) . . ? O16 Zn1 Zn4 76.97(6) . . ? Zn2 Zn1 Zn4 59.825(12) . . ? C45 O16 Zn1 125.9(2) . . ? O6 Zn2 O1 108.80(8) 1_455 . ? O6 Zn2 O8 110.42(9) 1_455 . ? O1 Zn2 O8 119.78(8) . . ? O6 Zn2 O13 104.63(8) 1_455 . ? O1 Zn2 O13 114.27(9) . . ? O8 Zn2 O13 97.65(8) . . ? O6 Zn2 Zn4 73.64(6) 1_455 . ? O1 Zn2 Zn4 35.84(6) . . ? O8 Zn2 Zn4 129.12(6) . . ? O13 Zn2 Zn4 131.48(6) . . ? O6 Zn2 Zn1 114.65(6) 1_455 . ? O1 Zn2 Zn1 35.96(6) . . ? O8 Zn2 Zn1 134.21(7) . . ? O13 Zn2 Zn1 78.80(6) . . ? Zn4 Zn2 Zn1 60.310(12) . . ? O1 Zn3 O17 162.91(9) . . ? O1 Zn3 O11 101.78(8) . . ? O17 Zn3 O11 92.85(8) . . ? O1 Zn3 O7 99.01(8) . . ? O17 Zn3 O7 88.18(8) . . ? O11 Zn3 O7 95.58(8) . . ? O1 Zn3 O18 83.49(8) . . ? O17 Zn3 O18 88.06(8) . . ? O11 Zn3 O18 88.90(8) . . ? O7 Zn3 O18 174.29(8) . . ? C30 O11 Zn3 129.95(19) . . ? O15 Zn4 O1 108.82(9) . . ? O15 Zn4 O10 111.96(9) . . ? O1 Zn4 O10 117.22(8) . . ? O15 Zn4 O5 102.57(9) . 1_455 ? O1 Zn4 O5 111.98(9) . 1_455 ? O10 Zn4 O5 103.24(9) . 1_455 ? O15 Zn4 Zn2 122.54(6) . . ? O1 Zn4 Zn2 35.65(6) . . ? O10 Zn4 Zn2 124.30(6) . . ? O5 Zn4 Zn2 76.59(6) 1_455 . ? O15 Zn4 Zn1 73.16(7) . . ? O1 Zn4 Zn1 35.69(6) . . ? O10 Zn4 Zn1 135.16(7) . . ? O5 Zn4 Zn1 119.49(6) 1_455 . ? Zn2 Zn4 Zn1 59.865(12) . . ? 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 O3 C1 C2 C7 27.7(4) . . . . ? O2 C1 C2 C7 -148.3(3) . . . . ? O3 C1 C2 C3 -148.0(3) . . . . ? O2 C1 C2 C3 36.0(4) . . . . ? C7 C2 C3 C4 0.9(4) . . . . ? C1 C2 C3 C4 176.8(3) . . . . ? C2 C3 C4 C5 -0.9(4) . . . . ? C3 C4 C5 C6 0.4(5) . . . . ? C3 C4 C5 C8 179.5(3) . . . . ? C4 C5 C6 C7 0.0(5) . . . . ? C8 C5 C6 C7 -179.1(3) . . . . ? C3 C2 C7 C6 -0.5(5) . . . . ? C1 C2 C7 C6 -176.1(3) . . . . ? C5 C6 C7 C2 0.0(5) . . . . ? C6 C5 C8 O4 108.1(3) . . . . ? C4 C5 C8 O4 -71.0(4) . . . . ? C6 C5 C8 N1 -70.2(4) . . . . ? C4 C5 C8 N1 110.7(3) . . . . ? C14 C9 C10 C11 -0.4(4) . . . . ? N1 C9 C10 C11 -179.5(3) . . . . ? C9 C10 C11 C12 0.8(4) . . . . ? C10 C11 C12 C13 -0.7(4) . . . . ? C10 C11 C12 C15 177.9(3) . . . . ? C11 C12 C13 C14 0.2(4) . . . . ? C15 C12 C13 C14 -178.4(3) . . . . ? C12 C13 C14 C9 0.2(5) . . . . ? C10 C9 C14 C13 -0.1(5) . . . . ? N1 C9 C14 C13 179.1(3) . . . . ? C11 C12 C15 O5 -12.5(4) . . . . ? C13 C12 C15 O5 166.1(3) . . . . ? C11 C12 C15 O6 162.7(3) . . . . ? C13 C12 C15 O6 -18.7(4) . . . . ? O8 C16 C17 C18 -85.6(4) . . . . ? O7 C16 C17 C18 98.4(4) . . . . ? O8 C16 C17 C22 94.0(4) . . . . ? O7 C16 C17 C22 -81.9(4) . . . . ? C22 C17 C18 C19 0.2(5) . . . . ? C16 C17 C18 C19 179.9(3) . . . . ? C17 C18 C19 C20 -0.1(5) . . . . ? C18 C19 C20 C21 0.3(5) . . . . ? C18 C19 C20 N3 -175.6(3) . . . 2_646 ? C19 C20 C21 C22 -0.7(5) . . . . ? N3 C20 C21 C22 175.2(3) 2_646 . . . ? C20 C21 C22 C17 0.9(5) . . . . ? C18 C17 C22 C21 -0.6(5) . . . . ? C16 C17 C22 C21 179.7(3) . . . . ? O9 C23 C24 C29 94.6(4) . . . . ? N3 C23 C24 C29 -85.8(4) . . . . ? O9 C23 C24 C25 -87.3(4) . . . . ? N3 C23 C24 C25 92.3(4) . . . . ? C29 C24 C25 C26 1.9(5) . . . . ? C23 C24 C25 C26 -176.3(3) . . . . ? C24 C25 C26 C27 -1.8(5) . . . . ? C25 C26 C27 C28 1.0(5) . . . . ? C25 C26 C27 C30 -175.1(3) . . . . ? C26 C27 C28 C29 -0.5(5) . . . . ? C30 C27 C28 C29 175.5(3) . . . . ? C25 C24 C29 C28 -1.3(5) . . . . ? C23 C24 C29 C28 176.9(3) . . . . ? C27 C28 C29 C24 0.6(5) . . . . ? C26 C27 C30 O11 -175.4(3) . . . . ? C28 C27 C30 O11 8.5(5) . . . . ? C26 C27 C30 O10 2.3(5) . . . . ? C28 C27 C30 O10 -173.8(3) . . . . ? O13 C31 C32 C33 -1.0(4) . . . . ? O12 C31 C32 C33 179.3(3) . . . . ? O13 C31 C32 C37 -178.4(3) . . . . ? O12 C31 C32 C37 1.8(4) . . . . ? C37 C32 C33 C34 -0.1(4) . . . . ? C31 C32 C33 C34 -177.5(3) . . . . ? C32 C33 C34 C35 -0.2(4) . . . . ? C33 C34 C35 C36 0.3(5) . . . . ? C33 C34 C35 C38 177.5(3) . . . . ? C34 C35 C36 C37 -0.1(5) . . . . ? C38 C35 C36 C37 -177.2(3) . . . . ? C33 C32 C37 C36 0.3(4) . . . . ? C31 C32 C37 C36 177.7(3) . . . . ? C35 C36 C37 C32 -0.2(4) . . . . ? C34 C35 C38 N2 154.4(3) . . . . ? C36 C35 C38 N2 -28.4(5) . . . . ? C34 C35 C38 O14 -27.7(6) . . . . ? C36 C35 C38 O14 149.5(4) . . . . ? C44 C39 C40 C41 -1.3(5) . . . . ? N2 C39 C40 C41 -176.0(3) 2 . . . ? C39 C40 C41 C42 1.4(5) . . . . ? C40 C41 C42 C43 -0.3(5) . . . . ? C40 C41 C42 C45 -179.8(3) . . . . ? C41 C42 C43 C44 -1.1(5) . . . . ? C45 C42 C43 C44 178.5(3) . . . . ? C40 C39 C44 C43 0.0(5) . . . . ? N2 C39 C44 C43 174.7(3) 2 . . . ? C42 C43 C44 C39 1.2(5) . . . . ? C43 C42 C45 O16 -175.0(3) . . . . ? C41 C42 C45 O16 4.6(4) . . . . ? C43 C42 C45 O15 1.2(5) . . . . ? C41 C42 C45 O15 -179.2(3) . . . . ? O4 C8 N1 C9 0.9(4) . . . . ? C5 C8 N1 C9 179.2(2) . . . . ? C10 C9 N1 C8 111.0(3) . . . . ? C14 C9 N1 C8 -68.1(4) . . . . ? O14 C38 N2 C39 6.5(4) . . . 2_545 ? C35 C38 N2 C39 -175.1(3) . . . 2_545 ? O9 C23 N3 C20 4.0(4) . . . 2_656 ? C24 C23 N3 C20 -175.6(3) . . . 2_656 ? O17 C46 N4 C47 -178.3(3) . . . . ? O17 C46 N4 C48 -4.0(4) . . . . ? O18 C49 N5 C51 12.8(4) . . . . ? O18 C49 N5 C50 -163.8(3) . . . . ? O3 C1 O2 Zn1 6.2(3) . . . . ? C2 C1 O2 Zn1 -177.72(19) . . . . ? O6 C15 O5 Zn4 6.7(4) . . . 1_655 ? C12 C15 O5 Zn4 -178.27(19) . . . 1_655 ? O5 C15 O6 Zn2 1.9(5) . . . 1_655 ? C12 C15 O6 Zn2 -173.2(2) . . . 1_655 ? O8 C16 O7 Zn3 3.3(6) . . . . ? C17 C16 O7 Zn3 178.8(2) . . . . ? O7 C16 O8 Zn2 4.6(5) . . . . ? C17 C16 O8 Zn2 -170.9(2) . . . . ? O11 C30 O10 Zn4 -9.7(5) . . . . ? C27 C30 O10 Zn4 172.8(2) . . . . ? O13 C31 O12 Zn1 7.9(5) . . . . ? C32 C31 O12 Zn1 -172.33(19) . . . . ? O12 C31 O13 Zn2 14.5(4) . . . . ? C32 C31 O13 Zn2 -165.27(19) . . . . ? O16 C45 O15 Zn4 -7.2(5) . . . . ? C42 C45 O15 Zn4 176.7(2) . . . . ? N4 C46 O17 Zn3 177.7(2) . . . . ? N5 C49 O18 Zn3 171.75(18) . . . . ? C1 O2 Zn1 O1 34.6(2) . . . . ? C1 O2 Zn1 O12 -93.6(2) . . . . ? C1 O2 Zn1 O16 160.53(19) . . . . ? C1 O2 Zn1 Zn2 -8.1(2) . . . . ? C1 O2 Zn1 Zn4 77.5(2) . . . . ? Zn2 O1 Zn1 O2 -124.13(10) . . . . ? Zn4 O1 Zn1 O2 118.10(10) . . . . ? Zn3 O1 Zn1 O2 -1.12(13) . . . . ? Zn2 O1 Zn1 O12 3.48(12) . . . . ? Zn4 O1 Zn1 O12 -114.28(10) . . . . ? Zn3 O1 Zn1 O12 126.49(9) . . . . ? Zn2 O1 Zn1 O16 114.88(9) . . . . ? Zn4 O1 Zn1 O16 -2.88(12) . . . . ? Zn3 O1 Zn1 O16 -122.11(9) . . . . ? Zn4 O1 Zn1 Zn2 -117.76(14) . . . . ? Zn3 O1 Zn1 Zn2 123.01(14) . . . . ? Zn2 O1 Zn1 Zn4 117.76(14) . . . . ? Zn3 O1 Zn1 Zn4 -119.23(14) . . . . ? C31 O12 Zn1 O2 117.2(3) . . . . ? C31 O12 Zn1 O1 -17.3(3) . . . . ? C31 O12 Zn1 O16 -136.2(3) . . . . ? C31 O12 Zn1 Zn2 -15.2(3) . . . . ? C31 O12 Zn1 Zn4 -55.0(3) . . . . ? O15 C45 O16 Zn1 -3.2(4) . . . . ? C42 C45 O16 Zn1 172.9(2) . . . . ? O2 Zn1 O16 C45 -124.1(2) . . . . ? O1 Zn1 O16 C45 7.4(3) . . . . ? O12 Zn1 O16 C45 124.3(2) . . . . ? Zn2 Zn1 O16 C45 46.3(3) . . . . ? Zn4 Zn1 O16 C45 5.7(2) . . . . ? Zn4 O1 Zn2 O6 11.58(12) . . . 1_455 ? Zn1 O1 Zn2 O6 -106.32(10) . . . 1_455 ? Zn3 O1 Zn2 O6 131.43(10) . . . 1_455 ? Zn4 O1 Zn2 O8 -116.70(10) . . . . ? Zn1 O1 Zn2 O8 125.41(10) . . . . ? Zn3 O1 Zn2 O8 3.16(14) . . . . ? Zn4 O1 Zn2 O13 128.08(9) . . . . ? Zn1 O1 Zn2 O13 10.18(12) . . . . ? Zn3 O1 Zn2 O13 -112.07(10) . . . . ? Zn1 O1 Zn2 Zn4 -117.90(13) . . . . ? Zn3 O1 Zn2 Zn4 119.85(15) . . . . ? Zn4 O1 Zn2 Zn1 117.90(13) . . . . ? Zn3 O1 Zn2 Zn1 -122.25(15) . . . . ? C16 O8 Zn2 O6 -135.1(2) . . . 1_455 ? C16 O8 Zn2 O1 -7.6(3) . . . . ? C16 O8 Zn2 O13 116.1(2) . . . . ? C16 O8 Zn2 Zn4 -49.9(3) . . . . ? C16 O8 Zn2 Zn1 34.3(3) . . . . ? C31 O13 Zn2 O6 95.1(2) . . . 1_455 ? C31 O13 Zn2 O1 -23.8(3) . . . . ? C31 O13 Zn2 O8 -151.4(2) . . . . ? C31 O13 Zn2 Zn4 14.1(3) . . . . ? C31 O13 Zn2 Zn1 -17.8(2) . . . . ? O2 Zn1 Zn2 O6 171.42(10) . . . 1_455 ? O1 Zn1 Zn2 O6 88.36(11) . . . 1_455 ? O12 Zn1 Zn2 O6 -88.23(8) . . . 1_455 ? O16 Zn1 Zn2 O6 4.66(9) . . . 1_455 ? Zn4 Zn1 Zn2 O6 51.80(6) . . . 1_455 ? O2 Zn1 Zn2 O1 83.06(12) . . . . ? O12 Zn1 Zn2 O1 -176.59(11) . . . . ? O16 Zn1 Zn2 O1 -83.70(12) . . . . ? Zn4 Zn1 Zn2 O1 -36.56(10) . . . . ? O2 Zn1 Zn2 O8 2.32(11) . . . . ? O1 Zn1 Zn2 O8 -80.74(12) . . . . ? O12 Zn1 Zn2 O8 102.67(10) . . . . ? O16 Zn1 Zn2 O8 -164.44(10) . . . . ? Zn4 Zn1 Zn2 O8 -117.29(8) . . . . ? O2 Zn1 Zn2 O13 -87.48(10) . . . . ? O1 Zn1 Zn2 O13 -170.54(11) . . . . ? O12 Zn1 Zn2 O13 12.86(8) . . . . ? O16 Zn1 Zn2 O13 105.75(8) . . . . ? Zn4 Zn1 Zn2 O13 152.90(6) . . . . ? O2 Zn1 Zn2 Zn4 119.62(8) . . . . ? O1 Zn1 Zn2 Zn4 36.56(10) . . . . ? O12 Zn1 Zn2 Zn4 -140.03(6) . . . . ? O16 Zn1 Zn2 Zn4 -47.15(6) . . . . ? Zn2 O1 Zn3 O17 115.3(3) . . . . ? Zn4 O1 Zn3 O17 -124.9(2) . . . . ? Zn1 O1 Zn3 O17 -5.6(3) . . . . ? Zn2 O1 Zn3 O11 -96.31(11) . . . . ? Zn4 O1 Zn3 O11 23.47(12) . . . . ? Zn1 O1 Zn3 O11 142.74(9) . . . . ? Zn2 O1 Zn3 O7 1.36(11) . . . . ? Zn4 O1 Zn3 O7 121.14(10) . . . . ? Zn1 O1 Zn3 O7 -119.58(9) . . . . ? Zn2 O1 Zn3 O18 176.19(11) . . . . ? Zn4 O1 Zn3 O18 -64.04(10) . . . . ? Zn1 O1 Zn3 O18 55.24(9) . . . . ? C46 O17 Zn3 O1 -81.7(4) . . . . ? C46 O17 Zn3 O11 129.3(2) . . . . ? C46 O17 Zn3 O7 33.8(2) . . . . ? C46 O17 Zn3 O18 -141.9(2) . . . . ? C16 O7 Zn3 O1 -6.5(3) . . . . ? C16 O7 Zn3 O17 -171.0(3) . . . . ? C16 O7 Zn3 O11 96.4(3) . . . . ? C16 O7 Zn3 O18 -122.2(7) . . . . ? C49 O18 Zn3 O1 177.3(2) . . . . ? C49 O18 Zn3 O17 -17.6(2) . . . . ? C49 O18 Zn3 O11 75.3(2) . . . . ? C49 O18 Zn3 O7 -66.4(8) . . . . ? O10 C30 O11 Zn3 38.6(5) . . . . ? C27 C30 O11 Zn3 -144.1(2) . . . . ? O1 Zn3 O11 C30 -45.0(3) . . . . ? O17 Zn3 O11 C30 126.1(3) . . . . ? O7 Zn3 O11 C30 -145.5(3) . . . . ? O18 Zn3 O11 C30 38.1(3) . . . . ? C45 O15 Zn4 O1 10.3(3) . . . . ? C45 O15 Zn4 O10 141.5(3) . . . . ? C45 O15 Zn4 O5 -108.5(3) . . . 1_455 ? C45 O15 Zn4 Zn2 -26.5(4) . . . . ? C45 O15 Zn4 Zn1 8.9(3) . . . . ? Zn2 O1 Zn4 O15 -119.98(10) . . . . ? Zn1 O1 Zn4 O15 -2.30(12) . . . . ? Zn3 O1 Zn4 O15 118.16(10) . . . . ? Zn2 O1 Zn4 O10 111.73(10) . . . . ? Zn1 O1 Zn4 O10 -130.59(10) . . . . ? Zn3 O1 Zn4 O10 -10.13(14) . . . . ? Zn2 O1 Zn4 O5 -7.30(12) . . . 1_455 ? Zn1 O1 Zn4 O5 110.37(10) . . . 1_455 ? Zn3 O1 Zn4 O5 -129.16(10) . . . 1_455 ? Zn1 O1 Zn4 Zn2 117.67(13) . . . . ? Zn3 O1 Zn4 Zn2 -121.86(14) . . . . ? Zn2 O1 Zn4 Zn1 -117.67(13) . . . . ? Zn3 O1 Zn4 Zn1 120.47(15) . . . . ? C30 O10 Zn4 O15 -129.9(2) . . . . ? C30 O10 Zn4 O1 -3.1(3) . . . . ? C30 O10 Zn4 O5 120.5(2) . . . 1_455 ? C30 O10 Zn4 Zn2 37.8(3) . . . . ? C30 O10 Zn4 Zn1 -42.0(3) . . . . ? O6 Zn2 Zn4 O15 -92.04(10) 1_455 . . . ? O1 Zn2 Zn4 O15 76.54(12) . . . . ? O8 Zn2 Zn4 O15 164.66(12) . . . . ? O13 Zn2 Zn4 O15 3.23(12) . . . . ? Zn1 Zn2 Zn4 O15 39.85(8) . . . . ? O6 Zn2 Zn4 O1 -168.58(12) 1_455 . . . ? O8 Zn2 Zn4 O1 88.13(13) . . . . ? O13 Zn2 Zn4 O1 -73.31(13) . . . . ? Zn1 Zn2 Zn4 O1 -36.69(10) . . . . ? O6 Zn2 Zn4 O10 101.49(10) 1_455 . . . ? O1 Zn2 Zn4 O10 -89.93(13) . . . . ? O8 Zn2 Zn4 O10 -1.80(12) . . . . ? O13 Zn2 Zn4 O10 -163.24(12) . . . . ? Zn1 Zn2 Zn4 O10 -126.62(8) . . . . ? O6 Zn2 Zn4 O5 4.46(8) 1_455 . . 1_455 ? O1 Zn2 Zn4 O5 173.04(11) . . . 1_455 ? O8 Zn2 Zn4 O5 -98.83(11) . . . 1_455 ? O13 Zn2 Zn4 O5 99.73(10) . . . 1_455 ? Zn1 Zn2 Zn4 O5 136.36(6) . . . 1_455 ? O6 Zn2 Zn4 Zn1 -131.89(6) 1_455 . . . ? O1 Zn2 Zn4 Zn1 36.69(10) . . . . ? O8 Zn2 Zn4 Zn1 124.81(9) . . . . ? O13 Zn2 Zn4 Zn1 -36.62(8) . . . . ? O2 Zn1 Zn4 O15 89.59(10) . . . . ? O1 Zn1 Zn4 O15 177.72(12) . . . . ? O12 Zn1 Zn4 O15 -100.15(9) . . . . ? O16 Zn1 Zn4 O15 -5.01(8) . . . . ? Zn2 Zn1 Zn4 O15 -145.64(6) . . . . ? O2 Zn1 Zn4 O1 -88.14(13) . . . . ? O12 Zn1 Zn4 O1 82.13(12) . . . . ? O16 Zn1 Zn4 O1 177.27(12) . . . . ? Zn2 Zn1 Zn4 O1 36.64(10) . . . . ? O2 Zn1 Zn4 O10 -14.87(12) . . . . ? O1 Zn1 Zn4 O10 73.26(13) . . . . ? O12 Zn1 Zn4 O10 155.39(11) . . . . ? O16 Zn1 Zn4 O10 -109.47(10) . . . . ? Zn2 Zn1 Zn4 O10 109.90(9) . . . . ? O2 Zn1 Zn4 O5 -175.25(10) . . . 1_455 ? O1 Zn1 Zn4 O5 -87.11(12) . . . 1_455 ? O12 Zn1 Zn4 O5 -4.99(9) . . . 1_455 ? O16 Zn1 Zn4 O5 90.16(9) . . . 1_455 ? Zn2 Zn1 Zn4 O5 -50.47(7) . . . 1_455 ? O2 Zn1 Zn4 Zn2 -124.78(8) . . . . ? O1 Zn1 Zn4 Zn2 -36.64(10) . . . . ? O12 Zn1 Zn4 Zn2 45.48(6) . . . . ? O16 Zn1 Zn4 Zn2 140.63(6) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.375 _refine_diff_density_min -0.597 _refine_diff_density_rms 0.054