# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2003 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name 'Wenbin Lin' 'Yong Cui' 'Helen L. Ngo' 'Peter S. White' _publ_contact_author_name 'Prof Wenbin Lin' _publ_contact_author_address ; Dept of Chemistry Univ of North Carolina Venable and Kenan Labs CB#3290 Chapel Hill NC 27599 UNITED STATES OF AMERICA ; _publ_contact_author_email WLIN@UNC.EDU _publ_requested_journal 'Chemical Communications' _publ_section_title ; Homochiral 3D porous frameworks assembled from 1- and 2-D coordination polymers ; data_Compound_1 _database_code_CSD 199492 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C46 H44 Cu2 O20' _chemical_formula_weight 1043.89 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-x, y, -z' 'x, -y, -z' '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' _cell_length_a 10.92(3) _cell_length_b 14.03(4) _cell_length_c 19.96(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3060(16) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.133 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1076 _exptl_absorpt_coefficient_mu 0.756 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 4350 _diffrn_reflns_av_R_equivalents 0.0646 _diffrn_reflns_av_sigmaI/netI 0.0910 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.36 _diffrn_reflns_theta_max 22.46 _reflns_number_total 1748 _reflns_number_gt 1256 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0507P)^2^+53.5235P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.15(10) _refine_ls_number_reflns 1748 _refine_ls_number_parameters 151 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.1760 _refine_ls_R_factor_gt 0.1194 _refine_ls_wR_factor_ref 0.2899 _refine_ls_wR_factor_gt 0.2626 _refine_ls_goodness_of_fit_ref 1.358 _refine_ls_restrained_S_all 1.357 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.001 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 Cu1 Cu 0.8784(3) 0.0000 0.0000 0.0529(10) Uani 1 2 d S . . O1 O 1.0874(12) -0.1156(9) 0.0586(6) 0.055(4) Uani 1 1 d . . . O2 O 0.8848(17) -0.0829(9) 0.0782(6) 0.068(4) Uani 1 1 d . . . O3 O 0.6802(16) 0.0000 0.0000 0.088(6) Uani 1 2 d S . . O4 O 0.847(2) -0.5492(10) 0.3429(7) 0.128(9) Uani 1 1 d . . . H4A H 0.7806 -0.5520 0.3622 0.192 Uiso 1 1 calc R . . C1 C 0.949(2) -0.4640(11) 0.2594(8) 0.068(8) Uani 1 1 d . . . C2 C 0.848(3) -0.4717(14) 0.3003(11) 0.084(8) Uani 1 1 d . . . C3 C 0.751(3) -0.405(2) 0.2964(14) 0.130(12) Uani 1 1 d . . . H3B H 0.6811 -0.4145 0.3220 0.156 Uiso 1 1 calc R . . C4 C 0.760(3) -0.3268(18) 0.2552(15) 0.118(11) Uani 1 1 d . . . H4B H 0.6967 -0.2822 0.2546 0.142 Uiso 1 1 calc R . . C5 C 0.868(2) -0.2327(14) 0.1710(9) 0.076(6) Uani 1 1 d . . . H5A H 0.8044 -0.1887 0.1694 0.092 Uiso 1 1 calc R . . C6 C 0.973(3) -0.2210(13) 0.1309(9) 0.067(8) Uani 1 1 d . . . C7 C 1.0654(19) -0.2881(13) 0.1295(8) 0.057(5) Uani 1 1 d . . . H7A H 1.1320 -0.2797 0.1011 0.068 Uiso 1 1 calc R . . C8 C 1.0596(18) -0.3686(12) 0.1704(8) 0.056(6) Uani 1 1 d . . . H8A H 1.1222 -0.4134 0.1692 0.067 Uiso 1 1 calc R . . C9 C 0.9610(18) -0.3818(12) 0.2126(9) 0.053(6) Uani 1 1 d . . . C10 C 0.862(2) -0.3138(13) 0.2142(9) 0.072(6) Uani 1 1 d . . . C11 C 0.981(2) -0.1326(11) 0.0842(7) 0.037(4) Uani 1 1 d . . . C12 C 1.242(10) -1.067(10) 0.474(9) 0.42(12) Uiso 0.50 1 d PD . . O5 O 1.323(13) -1.0000 0.5000 0.58(6) Uiso 1 2 d SD . . O6 O 1.017(10) -0.628(5) 0.444(3) 0.26(3) Uiso 0.50 1 d P . . O7 O 1.027(14) -0.750(7) 0.391(5) 0.40(6) Uiso 0.50 1 d P . . 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 Cu1 0.079(2) 0.0496(16) 0.0306(15) 0.000(2) 0.000 0.000 O1 0.053(10) 0.057(8) 0.055(8) 0.018(6) 0.006(7) 0.001(7) O2 0.106(12) 0.061(8) 0.037(7) 0.026(6) 0.006(9) 0.013(10) O3 0.102(14) 0.091(13) 0.070(11) 0.003(18) 0.000 0.000 O4 0.25(3) 0.057(9) 0.073(10) 0.020(8) 0.070(14) 0.013(12) C1 0.14(2) 0.034(10) 0.028(9) -0.009(7) 0.006(11) -0.008(10) C2 0.13(2) 0.060(17) 0.060(14) 0.019(11) 0.036(15) 0.005(14) C3 0.20(4) 0.10(2) 0.09(2) 0.025(19) 0.08(2) 0.01(2) C4 0.17(3) 0.075(18) 0.11(2) 0.017(17) 0.09(2) 0.035(17) C5 0.107(18) 0.071(14) 0.051(13) 0.007(10) 0.039(15) 0.010(14) C6 0.12(2) 0.045(11) 0.039(10) -0.002(9) -0.012(14) 0.025(15) C7 0.084(14) 0.048(12) 0.038(11) 0.010(9) 0.013(10) -0.023(11) C8 0.089(15) 0.051(12) 0.027(10) -0.001(9) 0.009(10) -0.002(10) C9 0.091(19) 0.035(9) 0.032(10) -0.007(8) 0.012(11) 0.000(10) C10 0.115(19) 0.055(13) 0.047(12) 0.002(10) 0.028(14) -0.013(14) C11 0.052(14) 0.031(8) 0.028(9) 0.003(7) -0.011(10) 0.005(11) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu1 O2 1.947(12) . ? Cu1 O2 1.947(12) 4 ? Cu1 O1 2.035(13) 2_755 ? Cu1 O1 2.035(13) 3_755 ? Cu1 O3 2.165(19) . ? Cu1 Cu1 2.656(10) 2_755 ? O1 C11 1.29(2) . ? O1 Cu1 2.035(13) 2_755 ? O2 C11 1.27(2) . ? O4 C2 1.38(2) . ? C1 C2 1.38(3) . ? C1 C9 1.49(2) . ? C1 C1 1.51(4) 2_745 ? C2 C3 1.41(4) . ? C3 C4 1.38(3) . ? C4 C10 1.39(3) . ? C5 C6 1.41(3) . ? C5 C10 1.43(3) . ? C6 C7 1.38(3) . ? C6 C11 1.55(2) . ? C7 C8 1.39(2) . ? C8 C9 1.38(2) . ? C9 C10 1.45(3) . ? C12 O5 1.38(2) . ? O5 C12 1.38(2) 4_536 ? 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 Cu1 O2 175.9(11) . 4 ? O2 Cu1 O1 90.5(6) . 2_755 ? O2 Cu1 O1 88.7(6) 4 2_755 ? O2 Cu1 O1 88.7(6) . 3_755 ? O2 Cu1 O1 90.5(6) 4 3_755 ? O1 Cu1 O1 158.8(8) 2_755 3_755 ? O2 Cu1 O3 92.1(6) . . ? O2 Cu1 O3 92.1(6) 4 . ? O1 Cu1 O3 100.6(4) 2_755 . ? O1 Cu1 O3 100.6(4) 3_755 . ? O2 Cu1 Cu1 87.9(6) . 2_755 ? O2 Cu1 Cu1 87.9(6) 4 2_755 ? O1 Cu1 Cu1 79.4(4) 2_755 2_755 ? O1 Cu1 Cu1 79.4(4) 3_755 2_755 ? O3 Cu1 Cu1 180.0 . 2_755 ? C11 O1 Cu1 122.7(11) . 2_755 ? C11 O2 Cu1 115.8(13) . . ? C2 C1 C9 120.2(17) . . ? C2 C1 C1 122.8(17) . 2_745 ? C9 C1 C1 117.0(18) . 2_745 ? C1 C2 O4 116(2) . . ? C1 C2 C3 121.0(19) . . ? O4 C2 C3 123(2) . . ? C4 C3 C2 121(2) . . ? C3 C4 C10 121(3) . . ? C6 C5 C10 118(2) . . ? C7 C6 C5 121.8(17) . . ? C7 C6 C11 120(2) . . ? C5 C6 C11 119(2) . . ? C6 C7 C8 120.5(18) . . ? C9 C8 C7 120.1(18) . . ? C8 C9 C10 120.7(16) . . ? C8 C9 C1 123.8(17) . . ? C10 C9 C1 115.5(17) . . ? C4 C10 C5 120(2) . . ? C4 C10 C9 121.7(19) . . ? C5 C10 C9 118.4(19) . . ? O2 C11 O1 127.3(14) . . ? O2 C11 C6 117(2) . . ? O1 C11 C6 115.7(18) . . ? C12 O5 C12 101(10) . 4_536 ? _diffrn_measured_fraction_theta_max 0.923 _diffrn_reflns_theta_full 22.46 _diffrn_measured_fraction_theta_full 0.923 _refine_diff_density_max 1.281 _refine_diff_density_min -0.610 _refine_diff_density_rms 0.115 #===END data_Compound_2 _database_code_CSD 199493 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C56 H68 N2 O17 Zn' _chemical_formula_weight 1106.49 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 ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-y+1/2, x+1/2, z+1/2' 'y+1/2, -x+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1/2' 'y, x, -z' '-y, -x, -z' _cell_length_a 11.7385(17) _cell_length_b 11.7385(17) _cell_length_c 22.408(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3087.6(9) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.190 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1168 _exptl_absorpt_coefficient_mu 0.462 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 8469 _diffrn_reflns_av_R_equivalents 0.1210 _diffrn_reflns_av_sigmaI/netI 0.1362 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.51 _diffrn_reflns_theta_max 25.01 _reflns_number_total 2679 _reflns_number_gt 1540 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1951P)^2^+1.0674P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.01(7) _refine_ls_number_reflns 2679 _refine_ls_number_parameters 164 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.1740 _refine_ls_R_factor_gt 0.0981 _refine_ls_wR_factor_ref 0.3066 _refine_ls_wR_factor_gt 0.2482 _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_restrained_S_all 1.025 _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 Zn Zn 0.0000 0.0000 0.0000 0.0328(6) Uani 1 4 d S . . O1 O 0.0022(7) 0.1290(5) 0.0553(2) 0.0407(14) Uani 1 1 d . . . O2 O -0.1754(6) 0.0787(6) 0.0805(3) 0.0460(19) Uani 1 1 d . . . O3 O -0.1269(6) 0.5417(5) 0.3686(3) 0.0418(17) Uani 1 1 d . . . C1 C -0.0499(8) 0.4585(7) 0.2809(4) 0.033(2) Uani 1 1 d . . . C2 C -0.1362(8) 0.4642(7) 0.3226(4) 0.035(2) Uani 1 1 d . . . C3 C -0.2336(9) 0.3938(9) 0.3193(4) 0.047(3) Uani 1 1 d . . . H3A H -0.2900 0.3963 0.3485 0.057 Uiso 1 1 calc R . . C4 C -0.2413(9) 0.3219(9) 0.2714(5) 0.052(3) Uani 1 1 d . . . H4A H -0.3073 0.2789 0.2670 0.062 Uiso 1 1 calc R . . C5 C -0.1654(9) 0.2338(9) 0.1791(4) 0.045(3) Uani 1 1 d . . . H5A H -0.2314 0.1907 0.1749 0.054 Uiso 1 1 calc R . . C6 C -0.0807(9) 0.2228(8) 0.1374(4) 0.035(2) Uani 1 1 d . . . C7 C 0.0162(11) 0.2898(7) 0.1443(4) 0.046(3) Uani 1 1 d . . . H7A H 0.0750 0.2810 0.1169 0.055 Uiso 1 1 calc R . . C8 C 0.0299(8) 0.3670(8) 0.1886(4) 0.039(3) Uani 1 1 d . . . H8A H 0.0950 0.4120 0.1902 0.047 Uiso 1 1 calc R . . C9 C -0.0576(8) 0.3786(7) 0.2331(4) 0.034(2) Uani 1 1 d . . . C10 C -0.1553(9) 0.3096(8) 0.2288(4) 0.038(2) Uani 1 1 d . . . C11 C -0.0877(9) 0.1386(8) 0.0875(4) 0.038(2) Uani 1 1 d . . . N1 N 0.4360(15) 0.4133(15) 0.1596(8) 0.067(5) Uiso 0.50 1 d PD . . C12 C 0.500(3) 0.3139(19) 0.1342(13) 0.083(7) Uiso 0.50 1 d PD . . C13 C 0.552(6) 0.350(6) 0.074(2) 0.27(4) Uiso 0.50 1 d PD . . C14 C 0.321(2) 0.458(2) 0.1443(13) 0.104(11) Uiso 0.50 1 d PD . . C15 C 0.277(3) 0.382(3) 0.0959(16) 0.126(13) Uiso 0.50 1 d PD . . C16 C 0.470(2) 0.458(2) 0.2205(10) 0.092(9) Uiso 0.50 1 d PD . . C17 C 0.5000 0.0000 -0.0222(14) 0.151(10) Uiso 1 2 d S . . O4 O 0.5068(15) 0.0954(13) 0.0277(7) 0.071(4) Uiso 0.50 1 d P . . O5 O 0.2767(16) 0.1573(16) 0.0328(8) 0.088(6) Uiso 0.50 1 d P . . 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 Zn 0.0359(7) 0.0359(7) 0.0265(9) 0.000 0.000 -0.0042(11) O1 0.045(3) 0.049(3) 0.028(3) -0.005(3) 0.001(4) 0.004(4) O2 0.046(4) 0.060(5) 0.031(4) -0.006(4) 0.007(3) -0.007(4) O3 0.062(4) 0.038(4) 0.025(3) -0.008(3) 0.001(3) 0.000(3) C1 0.042(5) 0.026(4) 0.033(5) 0.003(4) 0.002(4) 0.000(3) C2 0.041(6) 0.025(5) 0.041(5) -0.005(4) -0.011(5) 0.005(4) C3 0.056(7) 0.054(7) 0.032(5) -0.009(5) 0.011(5) -0.001(5) C4 0.045(6) 0.057(7) 0.053(6) -0.012(6) 0.001(6) -0.013(5) C5 0.055(7) 0.044(6) 0.035(5) -0.005(5) -0.007(5) 0.003(5) C6 0.051(6) 0.032(5) 0.024(4) 0.000(4) 0.005(4) 0.004(5) C7 0.069(8) 0.031(5) 0.038(5) 0.006(4) 0.008(6) -0.002(5) C8 0.048(7) 0.035(5) 0.035(5) -0.005(4) 0.004(5) -0.002(4) C9 0.050(6) 0.029(5) 0.025(4) 0.004(4) -0.002(4) -0.004(4) C10 0.050(6) 0.042(6) 0.023(4) -0.010(4) 0.005(5) 0.007(5) C11 0.043(6) 0.040(5) 0.031(5) 0.005(4) 0.001(5) 0.007(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 Zn O1 1.957(6) 8 ? Zn O1 1.957(6) 7 ? Zn O1 1.957(6) . ? Zn O1 1.957(6) 2 ? O1 C11 1.283(12) . ? O2 C11 1.257(11) . ? O3 C2 1.379(10) . ? C1 C2 1.380(13) . ? C1 C9 1.427(13) . ? C1 C1 1.523(18) 2_565 ? C2 C3 1.413(14) . ? C3 C4 1.369(14) . ? C4 C10 1.398(14) . ? C5 C6 1.370(13) . ? C5 C10 1.431(13) . ? C6 C7 1.391(15) . ? C6 C11 1.493(13) . ? C7 C8 1.353(13) . ? C8 C9 1.439(13) . ? C9 C10 1.407(13) . ? N1 C14 1.483(18) . ? N1 C12 1.499(18) . ? N1 C16 1.513(17) . ? C12 C13 1.54(2) . ? C14 C15 1.500(19) . ? C16 C16 1.22(5) 2_665 ? C17 O4 1.59(2) . ? C17 O4 1.59(2) 2_655 ? 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 O1 Zn O1 101.4(3) 8 7 ? O1 Zn O1 114.9(4) 8 . ? O1 Zn O1 112.4(4) 7 . ? O1 Zn O1 112.4(4) 8 2 ? O1 Zn O1 114.9(4) 7 2 ? O1 Zn O1 101.4(3) . 2 ? C11 O1 Zn 114.5(6) . . ? C2 C1 C9 119.6(8) . . ? C2 C1 C1 122.2(7) . 2_565 ? C9 C1 C1 118.0(7) . 2_565 ? O3 C2 C1 118.7(8) . . ? O3 C2 C3 119.2(9) . . ? C1 C2 C3 122.1(8) . . ? C4 C3 C2 117.1(9) . . ? C3 C4 C10 123.5(10) . . ? C6 C5 C10 121.9(10) . . ? C5 C6 C7 117.7(9) . . ? C5 C6 C11 122.1(9) . . ? C7 C6 C11 120.1(9) . . ? C8 C7 C6 123.8(10) . . ? C7 C8 C9 119.2(9) . . ? C10 C9 C1 118.8(9) . . ? C10 C9 C8 118.6(8) . . ? C1 C9 C8 122.5(8) . . ? C4 C10 C9 118.8(9) . . ? C4 C10 C5 122.4(9) . . ? C9 C10 C5 118.6(9) . . ? O2 C11 O1 123.6(9) . . ? O2 C11 C6 120.6(9) . . ? O1 C11 C6 115.7(9) . . ? C14 N1 C12 129.9(19) . . ? C14 N1 C16 108.9(15) . . ? C12 N1 C16 119(2) . . ? N1 C12 C13 108(3) . . ? N1 C14 C15 106(2) . . ? C16 C16 N1 115.5(12) 2_665 . ? O4 C17 O4 90.2(19) . 2_655 ? _diffrn_measured_fraction_theta_max 0.979 _diffrn_reflns_theta_full 25.01 _diffrn_measured_fraction_theta_full 0.979 _refine_diff_density_max 0.881 _refine_diff_density_min -1.416 _refine_diff_density_rms 0.126 #===END