# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 #TrackingRef '- cif_updated.cif' #================================================= # 1. SUBMISSION DETAILS _publ_contact_author # Name and address of author for correspondence ; Professor Ming-Liang Tong School of Chemistry and Chemical Engineering Sun Yat-Sen University Guangzhou 510275 PR China ; _publ_contact_author_phone 86-20-8411-0966 _publ_contact_author_fax 81-20-8411-2245 _publ_contact_author_email tongml@mail.sysu.edu.cn _publ_requested_coeditor_name ? _publ_contact_letter ; Dear Sir or Madam: Please consider this CIF as supplmentary data for a manuscript submitted to Chem. Comm. Ming-Liang Tong ; #================================================================= # 2. PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ? _journal_techeditor_code ? _journal_techeditor_notes ? _journal_coden_ASTM ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #======================================================= # 3. TITLE AND AUTHOR LIST _publ_section_title ; The Solvochromic and Photodimerization behaviour in the Coordination Polymer via Single-Crystal-to-Single-Crystal Transformation ; loop_ _publ_author_name _publ_author_address 'Yong-Cong Ou' ; School of Chemistry and Chemical Engineering Sun Yat-Sen University Guangzhou 510275 P. R. China ; 'Wen-Ting Liu' ; School of Chemistry and Chemical Engineering Sun Yat-Sen University Guangzhou 510275 P. R. China ; 'Jin-Yan Li' ; School of Chemistry and Chemical Engineering Sun Yat-Sen University Guangzhou 510275 P. R. China ; 'Gong-Guo Zhang' ; School of Chemistry and Chemical Engineering Sun Yat-Sen University Guangzhou 510275 P. R. China ; 'Jing Wang' ; School of Chemistry and Chemical Engineering Sun Yat-Sen University Guangzhou 510275 P. R. China ; ; Ming-Liang Tong ; ; School of Chemistry and Chemical Engineering Sun Yat-Sen University Guangzhou 510275 P. R. China ; _publ_contact_author_name 'Professor Ming-Liang Tong' #=========================================== data_1_CH3OH _database_code_depnum_ccdc_archive 'CCDC 825574' #TrackingRef '- cif_updated.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C29 H22 N2 O9 Zn2' _chemical_formula_weight 673.23 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.4121(3) _cell_length_b 10.3132(5) _cell_length_c 17.9686(9) _cell_angle_alpha 87.702(4) _cell_angle_beta 78.851(4) _cell_angle_gamma 70.945(4) _cell_volume 1273.41(10) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 2555 _cell_measurement_theta_min 2.5050 _cell_measurement_theta_max 62.4052 _exptl_crystal_description polyhedral _exptl_crystal_colour pink _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.756 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 684 _exptl_absorpt_coefficient_mu 2.872 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5838 _exptl_absorpt_correction_T_max 0.8243 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\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 5199 _diffrn_reflns_av_R_equivalents 0.0278 _diffrn_reflns_av_sigmaI/netI 0.0532 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 4.54 _diffrn_reflns_theta_max 60.00 _reflns_number_total 3662 _reflns_number_gt 2817 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) (compiled Oct 25 2010,18:11:34) ; _computing_cell_refinement ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) (compiled Oct 25 2010,18:11:34) ; _computing_data_reduction ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) (compiled Oct 25 2010,18:11:34) ; _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^)+(0.0477P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3662 _refine_ls_number_parameters 380 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0480 _refine_ls_R_factor_gt 0.0337 _refine_ls_wR_factor_ref 0.0846 _refine_ls_wR_factor_gt 0.0806 _refine_ls_goodness_of_fit_ref 0.942 _refine_ls_restrained_S_all 0.942 _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 Zn1 Zn -0.00462(6) 0.45503(5) 0.22279(3) 0.01993(14) Uani 1 1 d . . . Zn2 Zn 0.35851(7) 0.53307(5) 0.29003(3) 0.02004(14) Uani 1 1 d . . . N1 N 0.0505(4) 0.3161(3) 0.31043(17) 0.0223(7) Uani 1 1 d . . . N2 N 0.5630(4) -0.3975(3) 0.62878(17) 0.0221(7) Uani 1 1 d . . . O1 O 0.2623(4) 0.3807(3) 0.15136(15) 0.0270(6) Uani 1 1 d . . . O2 O 0.4935(3) 0.4265(3) 0.19808(14) 0.0272(6) Uani 1 1 d . . . O3 O 0.9117(4) 0.3046(3) 0.16598(14) 0.0258(6) Uani 1 1 d . . . O4 O 0.8429(4) 0.5203(3) 0.13375(15) 0.0264(6) Uani 1 1 d . . . O5 O 0.0899(3) 0.5977(2) 0.27156(14) 0.0222(6) Uani 1 1 d . . . O6 O -0.0191(4) 0.7339(3) 0.37463(15) 0.0359(7) Uani 1 1 d . . . O7 O -0.2837(3) 0.5738(2) 0.29742(14) 0.0230(6) Uani 1 1 d . . . O8 O -0.5798(3) 0.7032(3) 0.28324(16) 0.0272(6) Uani 1 1 d . . . O9 O 0.2336(6) 0.0743(4) 0.1028(2) 0.0711(11) Uani 1 1 d . . . H9O H 0.1436 0.1510 0.1126 0.085 Uiso 1 1 d R . . C1 C 0.0032(5) 0.3513(4) 0.3839(2) 0.0264(9) Uani 1 1 d . . . H1 H -0.0685 0.4443 0.3982 0.032 Uiso 1 1 calc R . . C2 C 0.0539(6) 0.2583(4) 0.4403(2) 0.0285(9) Uani 1 1 d . . . H2 H 0.0174 0.2877 0.4921 0.034 Uiso 1 1 calc R . . C3 C 0.1588(5) 0.1215(4) 0.4206(2) 0.0268(9) Uani 1 1 d . . . C4 C 0.1996(6) 0.0844(4) 0.3440(2) 0.0327(9) Uani 1 1 d . . . H4 H 0.2637 -0.0089 0.3283 0.039 Uiso 1 1 calc R . . C5 C 0.1473(6) 0.1827(4) 0.2911(2) 0.0298(9) Uani 1 1 d . . . H5 H 0.1804 0.1557 0.2390 0.036 Uiso 1 1 calc R . . C6 C 0.2245(6) 0.0245(4) 0.4797(2) 0.0280(9) Uani 1 1 d . . . H6 H 0.1775 0.0553 0.5311 0.034 Uiso 1 1 calc R . . C7 C 0.3446(6) -0.1029(4) 0.4662(2) 0.0316(9) Uani 1 1 d . . . H7 H 0.3863 -0.1336 0.4146 0.038 Uiso 1 1 calc R . . C8 C 0.4193(5) -0.2013(4) 0.5232(2) 0.0263(9) Uani 1 1 d . . . C9 C 0.3611(6) -0.1752(4) 0.6013(2) 0.0311(9) Uani 1 1 d . . . H9 H 0.2713 -0.0886 0.6199 0.037 Uiso 1 1 calc R . . C10 C 0.4327(6) -0.2740(4) 0.6517(2) 0.0282(9) Uani 1 1 d . . . H10 H 0.3884 -0.2542 0.7046 0.034 Uiso 1 1 calc R . . C11 C 0.6209(6) -0.4234(4) 0.5544(2) 0.0272(9) Uani 1 1 d . . . H11 H 0.7126 -0.5104 0.5376 0.033 Uiso 1 1 calc R . . C12 C 0.5543(6) -0.3304(4) 0.5007(2) 0.0305(9) Uani 1 1 d . . . H12 H 0.6001 -0.3540 0.4483 0.037 Uiso 1 1 calc R . . C13 C 0.5643(5) 0.3569(3) 0.0704(2) 0.0196(8) Uani 1 1 d . . . C14 C 0.7514(5) 0.3693(3) 0.0610(2) 0.0201(8) Uani 1 1 d . . . C15 C 0.8695(6) 0.3485(4) -0.0109(2) 0.0276(9) Uani 1 1 d . . . H15 H 0.9948 0.3581 -0.0178 0.033 Uiso 1 1 calc R . . C16 C 0.8049(6) 0.3140(4) -0.0721(2) 0.0303(9) Uani 1 1 d . . . H16 H 0.8873 0.2982 -0.1207 0.036 Uiso 1 1 calc R . . C17 C 0.6217(6) 0.3025(4) -0.0631(2) 0.0322(10) Uani 1 1 d . . . H17 H 0.5776 0.2797 -0.1054 0.039 Uiso 1 1 calc R . . C18 C 0.5019(5) 0.3244(4) 0.0083(2) 0.0256(9) Uani 1 1 d . . . H18 H 0.3755 0.3169 0.0144 0.031 Uiso 1 1 calc R . . C19 C 0.4284(5) 0.3902(4) 0.1451(2) 0.0203(8) Uani 1 1 d . . . C20 C 0.8344(5) 0.4016(4) 0.12522(19) 0.0200(8) Uani 1 1 d . . . C21 C -0.3279(5) 0.7995(4) 0.2482(2) 0.0205(8) Uani 1 1 d . . . C22 C -0.1563(5) 0.8110(4) 0.2649(2) 0.0205(8) Uani 1 1 d . . . C23 C -0.0973(6) 0.9212(4) 0.2366(2) 0.0281(9) Uani 1 1 d . . . H23 H 0.0177 0.9307 0.2481 0.034 Uiso 1 1 calc R . . C24 C -0.2036(6) 1.0175(4) 0.1919(2) 0.0320(10) Uani 1 1 d . . . H24 H -0.1610 1.0920 0.1730 0.038 Uiso 1 1 calc R . . C25 C -0.3710(6) 1.0054(4) 0.1749(2) 0.0312(9) Uani 1 1 d . . . H25 H -0.4431 1.0707 0.1437 0.037 Uiso 1 1 calc R . . C26 C -0.4336(5) 0.8965(4) 0.2036(2) 0.0266(9) Uani 1 1 d . . . H26 H -0.5499 0.8886 0.1925 0.032 Uiso 1 1 calc R . . C27 C -0.3984(5) 0.6830(4) 0.2781(2) 0.0212(8) Uani 1 1 d . . . C28 C -0.0268(5) 0.7093(4) 0.3103(2) 0.0234(8) Uani 1 1 d . . . C29 C 0.2372(12) 0.0451(7) 0.0268(4) 0.101(3) Uani 1 1 d . . . H29A H 0.2447 0.1244 -0.0040 0.121 Uiso 1 1 calc R . . H29B H 0.1186 0.0254 0.0231 0.121 Uiso 1 1 calc R . . H29C H 0.3510 -0.0348 0.0084 0.121 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.0186(3) 0.0203(3) 0.0225(3) 0.0009(2) -0.00478(19) -0.0080(2) Zn2 0.0190(3) 0.0218(3) 0.0207(3) 0.0016(2) -0.00571(19) -0.0074(2) N1 0.0210(16) 0.0207(16) 0.0249(17) 0.0013(13) -0.0045(13) -0.0065(13) N2 0.0233(17) 0.0218(17) 0.0217(17) 0.0030(13) -0.0050(13) -0.0078(14) O1 0.0201(14) 0.0313(15) 0.0312(15) -0.0051(12) -0.0014(11) -0.0118(12) O2 0.0179(13) 0.0383(16) 0.0227(14) -0.0049(12) -0.0021(11) -0.0058(12) O3 0.0216(13) 0.0319(15) 0.0273(14) 0.0029(12) -0.0087(11) -0.0112(12) O4 0.0263(14) 0.0259(15) 0.0303(15) -0.0003(11) -0.0061(11) -0.0125(12) O5 0.0187(13) 0.0203(13) 0.0287(14) -0.0003(11) -0.0051(11) -0.0073(11) O6 0.0404(17) 0.0441(18) 0.0219(15) -0.0043(13) -0.0102(12) -0.0091(14) O7 0.0198(13) 0.0200(14) 0.0284(14) 0.0028(11) -0.0039(11) -0.0062(12) O8 0.0171(14) 0.0232(14) 0.0414(16) 0.0013(12) -0.0066(11) -0.0061(11) O9 0.067(3) 0.068(3) 0.064(3) -0.014(2) -0.023(2) 0.006(2) C1 0.027(2) 0.022(2) 0.028(2) 0.0018(17) -0.0045(16) -0.0068(17) C2 0.035(2) 0.026(2) 0.024(2) 0.0018(17) -0.0047(17) -0.0092(18) C3 0.027(2) 0.026(2) 0.028(2) 0.0015(17) -0.0050(17) -0.0093(17) C4 0.042(2) 0.021(2) 0.029(2) 0.0007(17) -0.0081(18) -0.0031(18) C5 0.035(2) 0.026(2) 0.024(2) -0.0054(17) -0.0036(17) -0.0049(18) C6 0.030(2) 0.024(2) 0.029(2) 0.0067(17) -0.0061(17) -0.0072(18) C7 0.036(2) 0.029(2) 0.027(2) 0.0057(17) -0.0067(17) -0.0068(19) C8 0.026(2) 0.024(2) 0.029(2) 0.0032(17) -0.0076(16) -0.0074(17) C9 0.032(2) 0.026(2) 0.027(2) -0.0023(17) -0.0013(18) -0.0008(18) C10 0.031(2) 0.027(2) 0.022(2) -0.0011(17) -0.0055(17) -0.0030(18) C11 0.028(2) 0.022(2) 0.027(2) -0.0035(16) -0.0038(16) -0.0023(17) C12 0.036(2) 0.027(2) 0.024(2) 0.0039(17) -0.0055(17) -0.0041(19) C13 0.0219(19) 0.0172(18) 0.0201(19) 0.0013(15) -0.0046(15) -0.0066(15) C14 0.0221(19) 0.0157(18) 0.0207(19) 0.0017(14) -0.0024(15) -0.0047(15) C15 0.026(2) 0.028(2) 0.026(2) -0.0004(17) 0.0002(16) -0.0085(17) C16 0.036(2) 0.026(2) 0.022(2) -0.0018(16) 0.0018(17) -0.0047(18) C17 0.046(3) 0.032(2) 0.022(2) -0.0045(17) -0.0100(18) -0.014(2) C18 0.025(2) 0.023(2) 0.030(2) -0.0011(16) -0.0080(17) -0.0092(17) C19 0.023(2) 0.0179(19) 0.0216(19) 0.0021(15) -0.0062(16) -0.0069(16) C20 0.0132(17) 0.031(2) 0.0161(19) -0.0013(16) -0.0020(14) -0.0076(16) C21 0.0189(19) 0.0188(19) 0.0225(19) -0.0036(15) -0.0025(15) -0.0046(15) C22 0.0209(19) 0.0167(18) 0.0210(19) -0.0067(15) 0.0014(15) -0.0045(15) C23 0.027(2) 0.025(2) 0.035(2) -0.0041(18) -0.0020(17) -0.0140(18) C24 0.038(2) 0.019(2) 0.037(2) 0.0003(18) 0.0011(19) -0.0122(18) C25 0.034(2) 0.021(2) 0.032(2) 0.0033(17) -0.0015(18) -0.0041(18) C26 0.023(2) 0.023(2) 0.032(2) -0.0013(17) -0.0048(16) -0.0052(17) C27 0.022(2) 0.022(2) 0.0206(19) -0.0059(15) -0.0020(15) -0.0085(17) C28 0.0196(19) 0.026(2) 0.028(2) -0.0006(17) -0.0002(16) -0.0139(17) C29 0.136(7) 0.061(4) 0.087(6) -0.008(4) -0.015(5) -0.011(4) _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 Zn1 O1 2.063(2) . ? Zn1 N1 2.094(3) . ? Zn1 O4 2.099(3) 1_455 ? Zn1 O5 2.107(2) . ? Zn1 O3 2.198(3) 1_455 ? Zn1 O7 2.232(2) . ? Zn1 C20 2.473(4) 1_455 ? Zn2 O2 1.931(3) . ? Zn2 O8 1.946(2) 1_655 ? Zn2 O5 1.972(2) . ? Zn2 N2 2.014(3) 2_656 ? N1 C1 1.331(5) . ? N1 C5 1.351(5) . ? N2 C11 1.332(5) . ? N2 C10 1.345(5) . ? N2 Zn2 2.014(3) 2_656 ? O1 C19 1.250(4) . ? O2 C19 1.266(4) . ? O3 C20 1.263(4) . ? O3 Zn1 2.198(3) 1_655 ? O4 C20 1.263(4) . ? O4 Zn1 2.099(3) 1_655 ? O5 C28 1.318(5) . ? O6 C28 1.210(5) . ? O7 C27 1.252(5) . ? O8 C27 1.277(4) . ? O8 Zn2 1.946(2) 1_455 ? O9 C29 1.403(8) . ? O9 H9O 0.8500 . ? C1 C2 1.387(5) . ? C1 H1 0.9500 . ? C2 C3 1.392(6) . ? C2 H2 0.9500 . ? C3 C4 1.392(6) . ? C3 C6 1.471(5) . ? C4 C5 1.374(6) . ? C4 H4 0.9500 . ? C5 H5 0.9500 . ? C6 C7 1.325(6) . ? C6 H6 0.9500 . ? C7 C8 1.468(5) . ? C7 H7 0.9500 . ? C8 C9 1.396(6) . ? C8 C12 1.398(6) . ? C9 C10 1.378(6) . ? C9 H9 0.9500 . ? C10 H10 0.9500 . ? C11 C12 1.377(5) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C18 1.379(5) . ? C13 C14 1.411(5) . ? C13 C19 1.490(5) . ? C14 C15 1.394(5) . ? C14 C20 1.503(5) . ? C15 C16 1.383(6) . ? C15 H15 0.9500 . ? C16 C17 1.380(6) . ? C16 H16 0.9500 . ? C17 C18 1.392(5) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C20 Zn1 2.473(3) 1_655 ? C21 C26 1.386(5) . ? C21 C22 1.404(5) . ? C21 C27 1.502(5) . ? C22 C23 1.391(5) . ? C22 C28 1.504(5) . ? C23 C24 1.386(6) . ? C23 H23 0.9500 . ? C24 C25 1.378(6) . ? C24 H24 0.9500 . ? C25 C26 1.395(5) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Zn1 N1 98.18(11) . . ? O1 Zn1 O4 93.94(10) . 1_455 ? N1 Zn1 O4 146.46(11) . 1_455 ? O1 Zn1 O5 90.45(10) . . ? N1 Zn1 O5 93.23(11) . . ? O4 Zn1 O5 117.92(10) 1_455 . ? O1 Zn1 O3 86.18(10) . 1_455 ? N1 Zn1 O3 88.32(11) . 1_455 ? O4 Zn1 O3 61.35(10) 1_455 1_455 ? O5 Zn1 O3 176.47(9) . 1_455 ? O1 Zn1 O7 169.12(9) . . ? N1 Zn1 O7 88.55(11) . . ? O4 Zn1 O7 84.92(10) 1_455 . ? O5 Zn1 O7 80.60(9) . . ? O3 Zn1 O7 102.63(9) 1_455 . ? O1 Zn1 C20 90.41(11) . 1_455 ? N1 Zn1 C20 117.75(12) . 1_455 ? O4 Zn1 C20 30.70(11) 1_455 1_455 ? O5 Zn1 C20 148.54(11) . 1_455 ? O3 Zn1 C20 30.65(11) 1_455 1_455 ? O7 Zn1 C20 94.02(10) . 1_455 ? O2 Zn2 O8 107.67(11) . 1_655 ? O2 Zn2 O5 100.63(10) . . ? O8 Zn2 O5 101.25(10) 1_655 . ? O2 Zn2 N2 102.36(12) . 2_656 ? O8 Zn2 N2 120.97(12) 1_655 2_656 ? O5 Zn2 N2 121.60(11) . 2_656 ? C1 N1 C5 117.8(3) . . ? C1 N1 Zn1 124.3(3) . . ? C5 N1 Zn1 117.9(3) . . ? C11 N2 C10 117.7(3) . . ? C11 N2 Zn2 125.1(3) . 2_656 ? C10 N2 Zn2 117.1(2) . 2_656 ? C19 O1 Zn1 137.8(2) . . ? C19 O2 Zn2 130.5(2) . . ? C20 O3 Zn1 86.8(2) . 1_655 ? C20 O4 Zn1 91.2(2) . 1_655 ? C28 O5 Zn2 115.4(2) . . ? C28 O5 Zn1 124.5(2) . . ? Zn2 O5 Zn1 117.00(12) . . ? C27 O7 Zn1 123.3(2) . . ? C27 O8 Zn2 112.6(2) . 1_455 ? C29 O9 H9O 104.2 . . ? N1 C1 C2 122.9(3) . . ? N1 C1 H1 118.6 . . ? C2 C1 H1 118.6 . . ? C1 C2 C3 119.6(4) . . ? C1 C2 H2 120.2 . . ? C3 C2 H2 120.2 . . ? C4 C3 C2 117.1(4) . . ? C4 C3 C6 123.1(4) . . ? C2 C3 C6 119.8(4) . . ? C5 C4 C3 120.0(4) . . ? C5 C4 H4 120.0 . . ? C3 C4 H4 120.0 . . ? N1 C5 C4 122.6(4) . . ? N1 C5 H5 118.7 . . ? C4 C5 H5 118.7 . . ? C7 C6 C3 124.5(4) . . ? C7 C6 H6 117.7 . . ? C3 C6 H6 117.7 . . ? C6 C7 C8 126.3(4) . . ? C6 C7 H7 116.9 . . ? C8 C7 H7 116.9 . . ? C9 C8 C12 116.0(4) . . ? C9 C8 C7 123.7(4) . . ? C12 C8 C7 120.3(4) . . ? C10 C9 C8 120.6(4) . . ? C10 C9 H9 119.7 . . ? C8 C9 H9 119.7 . . ? N2 C10 C9 122.4(4) . . ? N2 C10 H10 118.8 . . ? C9 C10 H10 118.8 . . ? N2 C11 C12 123.2(4) . . ? N2 C11 H11 118.4 . . ? C12 C11 H11 118.4 . . ? C11 C12 C8 120.1(4) . . ? C11 C12 H12 120.0 . . ? C8 C12 H12 120.0 . . ? C18 C13 C14 119.4(3) . . ? C18 C13 C19 119.9(3) . . ? C14 C13 C19 120.6(3) . . ? C15 C14 C13 119.3(3) . . ? C15 C14 C20 117.1(3) . . ? C13 C14 C20 123.5(3) . . ? C16 C15 C14 120.3(4) . . ? C16 C15 H15 119.9 . . ? C14 C15 H15 119.9 . . ? C17 C16 C15 120.5(4) . . ? C17 C16 H16 119.8 . . ? C15 C16 H16 119.8 . . ? C16 C17 C18 119.7(4) . . ? C16 C17 H17 120.1 . . ? C18 C17 H17 120.1 . . ? C13 C18 C17 120.8(4) . . ? C13 C18 H18 119.6 . . ? C17 C18 H18 119.6 . . ? O1 C19 O2 125.0(3) . . ? O1 C19 C13 119.1(3) . . ? O2 C19 C13 115.9(3) . . ? O4 C20 O3 120.6(3) . . ? O4 C20 C14 120.6(3) . . ? O3 C20 C14 118.4(3) . . ? O4 C20 Zn1 58.06(18) . 1_655 ? O3 C20 Zn1 62.56(18) . 1_655 ? C14 C20 Zn1 175.2(2) . 1_655 ? C26 C21 C22 119.8(3) . . ? C26 C21 C27 119.6(3) . . ? C22 C21 C27 120.6(3) . . ? C23 C22 C21 118.7(3) . . ? C23 C22 C28 116.9(3) . . ? C21 C22 C28 124.3(3) . . ? C24 C23 C22 121.0(4) . . ? C24 C23 H23 119.5 . . ? C22 C23 H23 119.5 . . ? C25 C24 C23 120.2(3) . . ? C25 C24 H24 119.9 . . ? C23 C24 H24 119.9 . . ? C24 C25 C26 119.5(4) . . ? C24 C25 H25 120.3 . . ? C26 C25 H25 120.3 . . ? C21 C26 C25 120.7(4) . . ? C21 C26 H26 119.6 . . ? C25 C26 H26 119.6 . . ? O7 C27 O8 123.0(3) . . ? O7 C27 C21 120.9(3) . . ? O8 C27 C21 116.1(3) . . ? O6 C28 O5 123.1(4) . . ? O6 C28 C22 122.4(3) . . ? O5 C28 C22 114.2(3) . . ? O9 C29 H29A 109.5 . . ? O9 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? O9 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? 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 O1 Zn1 N1 C1 135.1(3) . . . . ? O4 Zn1 N1 C1 -114.9(3) 1_455 . . . ? O5 Zn1 N1 C1 44.2(3) . . . . ? O3 Zn1 N1 C1 -139.0(3) 1_455 . . . ? O7 Zn1 N1 C1 -36.3(3) . . . . ? C20 Zn1 N1 C1 -130.1(3) 1_455 . . . ? O1 Zn1 N1 C5 -42.2(3) . . . . ? O4 Zn1 N1 C5 67.9(4) 1_455 . . . ? O5 Zn1 N1 C5 -133.1(3) . . . . ? O3 Zn1 N1 C5 43.7(3) 1_455 . . . ? O7 Zn1 N1 C5 146.4(3) . . . . ? C20 Zn1 N1 C5 52.6(3) 1_455 . . . ? N1 Zn1 O1 C19 -80.9(4) . . . . ? O4 Zn1 O1 C19 130.5(4) 1_455 . . . ? O5 Zn1 O1 C19 12.5(4) . . . . ? O3 Zn1 O1 C19 -168.6(4) 1_455 . . . ? O7 Zn1 O1 C19 46.9(7) . . . . ? C20 Zn1 O1 C19 161.0(4) 1_455 . . . ? O8 Zn2 O2 C19 -114.7(3) 1_655 . . . ? O5 Zn2 O2 C19 -9.1(3) . . . . ? N2 Zn2 O2 C19 116.8(3) 2_656 . . . ? O2 Zn2 O5 C28 -157.5(2) . . . . ? O8 Zn2 O5 C28 -46.9(2) 1_655 . . . ? N2 Zn2 O5 C28 90.7(2) 2_656 . . . ? O2 Zn2 O5 Zn1 41.55(14) . . . . ? O8 Zn2 O5 Zn1 152.17(13) 1_655 . . . ? N2 Zn2 O5 Zn1 -70.24(17) 2_656 . . . ? O1 Zn1 O5 C28 160.7(3) . . . . ? N1 Zn1 O5 C28 -101.1(3) . . . . ? O4 Zn1 O5 C28 66.0(3) 1_455 . . . ? O3 Zn1 O5 C28 143.1(15) 1_455 . . . ? O7 Zn1 O5 C28 -13.1(3) . . . . ? C20 Zn1 O5 C28 69.2(3) 1_455 . . . ? O1 Zn1 O5 Zn2 -40.26(14) . . . . ? N1 Zn1 O5 Zn2 57.96(14) . . . . ? O4 Zn1 O5 Zn2 -134.96(12) 1_455 . . . ? O3 Zn1 O5 Zn2 -57.9(16) 1_455 . . . ? O7 Zn1 O5 Zn2 145.95(14) . . . . ? C20 Zn1 O5 Zn2 -131.78(17) 1_455 . . . ? O1 Zn1 O7 C27 49.8(7) . . . . ? N1 Zn1 O7 C27 178.3(3) . . . . ? O4 Zn1 O7 C27 -34.7(3) 1_455 . . . ? O5 Zn1 O7 C27 84.7(3) . . . . ? O3 Zn1 O7 C27 -93.8(3) 1_455 . . . ? C20 Zn1 O7 C27 -64.0(3) 1_455 . . . ? C5 N1 C1 C2 2.0(5) . . . . ? Zn1 N1 C1 C2 -175.3(3) . . . . ? N1 C1 C2 C3 -0.1(6) . . . . ? C1 C2 C3 C4 -2.9(6) . . . . ? C1 C2 C3 C6 175.8(3) . . . . ? C2 C3 C4 C5 3.9(6) . . . . ? C6 C3 C4 C5 -174.7(4) . . . . ? C1 N1 C5 C4 -0.9(6) . . . . ? Zn1 N1 C5 C4 176.6(3) . . . . ? C3 C4 C5 N1 -2.1(6) . . . . ? C4 C3 C6 C7 7.3(6) . . . . ? C2 C3 C6 C7 -171.3(4) . . . . ? C3 C6 C7 C8 177.6(4) . . . . ? C6 C7 C8 C9 4.7(7) . . . . ? C6 C7 C8 C12 -176.4(4) . . . . ? C12 C8 C9 C10 -1.1(6) . . . . ? C7 C8 C9 C10 177.9(4) . . . . ? C11 N2 C10 C9 -0.9(6) . . . . ? Zn2 N2 C10 C9 -176.9(3) 2_656 . . . ? C8 C9 C10 N2 1.4(6) . . . . ? C10 N2 C11 C12 0.2(6) . . . . ? Zn2 N2 C11 C12 175.8(3) 2_656 . . . ? N2 C11 C12 C8 0.0(6) . . . . ? C9 C8 C12 C11 0.4(6) . . . . ? C7 C8 C12 C11 -178.6(4) . . . . ? C18 C13 C14 C15 0.1(5) . . . . ? C19 C13 C14 C15 -174.7(3) . . . . ? C18 C13 C14 C20 -178.8(3) . . . . ? C19 C13 C14 C20 6.5(5) . . . . ? C13 C14 C15 C16 -1.0(5) . . . . ? C20 C14 C15 C16 177.9(3) . . . . ? C14 C15 C16 C17 1.3(6) . . . . ? C15 C16 C17 C18 -0.6(6) . . . . ? C14 C13 C18 C17 0.6(5) . . . . ? C19 C13 C18 C17 175.4(3) . . . . ? C16 C17 C18 C13 -0.3(6) . . . . ? Zn1 O1 C19 O2 20.5(6) . . . . ? Zn1 O1 C19 C13 -159.6(3) . . . . ? Zn2 O2 C19 O1 -23.0(5) . . . . ? Zn2 O2 C19 C13 157.1(2) . . . . ? C18 C13 C19 O1 4.0(5) . . . . ? C14 C13 C19 O1 178.7(3) . . . . ? C18 C13 C19 O2 -176.2(3) . . . . ? C14 C13 C19 O2 -1.4(5) . . . . ? Zn1 O4 C20 O3 -1.2(3) 1_655 . . . ? Zn1 O4 C20 C14 -174.6(3) 1_655 . . . ? Zn1 O3 C20 O4 1.1(3) 1_655 . . . ? Zn1 O3 C20 C14 174.6(3) 1_655 . . . ? C15 C14 C20 O4 77.3(4) . . . . ? C13 C14 C20 O4 -103.8(4) . . . . ? C15 C14 C20 O3 -96.2(4) . . . . ? C13 C14 C20 O3 82.7(4) . . . . ? C15 C14 C20 Zn1 4(3) . . . 1_655 ? C13 C14 C20 Zn1 -177(3) . . . 1_655 ? C26 C21 C22 C23 0.6(5) . . . . ? C27 C21 C22 C23 -179.4(3) . . . . ? C26 C21 C22 C28 -177.8(3) . . . . ? C27 C21 C22 C28 2.2(5) . . . . ? C21 C22 C23 C24 -0.8(5) . . . . ? C28 C22 C23 C24 177.7(3) . . . . ? C22 C23 C24 C25 0.1(6) . . . . ? C23 C24 C25 C26 0.7(6) . . . . ? C22 C21 C26 C25 0.2(5) . . . . ? C27 C21 C26 C25 -179.8(3) . . . . ? C24 C25 C26 C21 -0.9(6) . . . . ? Zn1 O7 C27 O8 129.1(3) . . . . ? Zn1 O7 C27 C21 -51.7(4) . . . . ? Zn2 O8 C27 O7 -19.6(4) 1_455 . . . ? Zn2 O8 C27 C21 161.2(2) 1_455 . . . ? C26 C21 C27 O7 157.6(3) . . . . ? C22 C21 C27 O7 -22.4(5) . . . . ? C26 C21 C27 O8 -23.1(5) . . . . ? C22 C21 C27 O8 156.9(3) . . . . ? Zn2 O5 C28 O6 -36.0(4) . . . . ? Zn1 O5 C28 O6 123.3(3) . . . . ? Zn2 O5 C28 C22 137.7(2) . . . . ? Zn1 O5 C28 C22 -62.9(4) . . . . ? C23 C22 C28 O6 74.9(5) . . . . ? C21 C22 C28 O6 -106.7(4) . . . . ? C23 C22 C28 O5 -98.9(4) . . . . ? C21 C22 C28 O5 79.5(4) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O9 H9O O3 0.85 2.02 2.844(5) 162.4 1_455 C2 H2 O6 0.95 2.40 3.288(5) 155.6 2_566 C6 H6 O6 0.95 2.61 3.447(5) 146.6 2_566 C24 H24 O3 0.95 2.42 3.333(4) 162.0 1_465 _diffrn_measured_fraction_theta_max 0.965 _diffrn_reflns_theta_full 60.00 _diffrn_measured_fraction_theta_full 0.965 _refine_diff_density_max 0.376 _refine_diff_density_min -0.429 _refine_diff_density_rms 0.077 #=================================================END data_1 _database_code_depnum_ccdc_archive 'CCDC 825575' #TrackingRef '- cif_updated.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C28 H18 N2 O8 Zn2' _chemical_formula_weight 641.18 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 triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.4590(13) _cell_length_b 10.2832(19) _cell_length_c 18.147(4) _cell_angle_alpha 87.364(7) _cell_angle_beta 78.654(5) _cell_angle_gamma 69.940(5) _cell_volume 1281.6(4) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 4895 _cell_measurement_theta_min 5.99 _cell_measurement_theta_max 54.82 _exptl_crystal_description ? _exptl_crystal_colour colorless _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.662 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 648 _exptl_absorpt_coefficient_mu 1.928 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7479 _exptl_absorpt_correction_T_max 0.9098 _exptl_absorpt_process_details '(ABSCOR; Higashi, 1995)' _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 'Rigaku R-AXIS SPIDER IP' _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 8564 _diffrn_reflns_av_R_equivalents 0.0776 _diffrn_reflns_av_sigmaI/netI 0.1171 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.99 _diffrn_reflns_theta_max 25.00 _reflns_number_total 4405 _reflns_number_gt 2505 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'PROCESS-AUTO (Rigaku, 1998)' _computing_cell_refinement 'PROCESS-AUTO (Rigaku, 1998)' _computing_data_reduction 'PROCESS-AUTO (Rigaku, 1998)' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _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^)+(0.0970P)^2^+3.3854P] 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 SHELXL _refine_ls_extinction_coef 0.017(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 4405 _refine_ls_number_parameters 362 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1316 _refine_ls_R_factor_gt 0.0677 _refine_ls_wR_factor_ref 0.2414 _refine_ls_wR_factor_gt 0.1601 _refine_ls_goodness_of_fit_ref 1.151 _refine_ls_restrained_S_all 1.151 _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 Zn1 Zn 0.00256(15) 0.45533(12) 0.22290(6) 0.0392(4) Uani 1 1 d . . . Zn2 Zn 0.35931(15) 0.53969(12) 0.28935(6) 0.0385(4) Uani 1 1 d . . . N1 N 0.0575(11) 0.3159(8) 0.3109(4) 0.0433(19) Uani 1 1 d . . . N2 N 0.5614(10) -0.4016(8) 0.6294(4) 0.0389(18) Uani 1 1 d . . . O1 O 0.2705(9) 0.3780(8) 0.1541(4) 0.0518(18) Uani 1 1 d . . . O2 O 0.4958(9) 0.4356(8) 0.1984(4) 0.0517(19) Uani 1 1 d . . . O3 O 0.9161(9) 0.3024(8) 0.1705(4) 0.0517(18) Uani 1 1 d . . . O4 O 0.8532(10) 0.5179(7) 0.1338(4) 0.0495(17) Uani 1 1 d . . . O5 O 0.0909(8) 0.6004(6) 0.2729(4) 0.0401(15) Uani 1 1 d . . . O6 O -0.0278(12) 0.7427(9) 0.3731(4) 0.068(2) Uani 1 1 d . . . O7 O -0.2833(9) 0.5794(7) 0.2977(3) 0.0420(16) Uani 1 1 d . . . O8 O -0.5794(9) 0.7110(7) 0.2817(4) 0.0498(18) Uani 1 1 d . . . C1 C 0.0108(14) 0.3494(11) 0.3837(6) 0.050(3) Uani 1 1 d . . . H1 H -0.0598 0.4414 0.3977 0.060 Uiso 1 1 calc R . . C2 C 0.0593(14) 0.2586(11) 0.4387(6) 0.047(2) Uani 1 1 d . . . H2 H 0.0232 0.2893 0.4886 0.056 Uiso 1 1 calc R . . C3 C 0.1634(14) 0.1187(10) 0.4210(5) 0.043(2) Uani 1 1 d . . . C4 C 0.2024(17) 0.0841(12) 0.3448(6) 0.061(3) Uani 1 1 d . . . H4 H 0.2660 -0.0080 0.3293 0.074 Uiso 1 1 calc R . . C5 C 0.1486(16) 0.1835(11) 0.2917(6) 0.054(3) Uani 1 1 d . . . H5 H 0.1772 0.1566 0.2413 0.065 Uiso 1 1 calc R . . C6 C 0.2279(15) 0.0224(11) 0.4784(6) 0.051(3) Uani 1 1 d . . . H6 H 0.1797 0.0534 0.5281 0.061 Uiso 1 1 calc R . . C7 C 0.3511(17) -0.1080(12) 0.4664(6) 0.061(3) Uani 1 1 d . . . H7 H 0.3954 -0.1389 0.4166 0.073 Uiso 1 1 calc R . . C8 C 0.4237(15) -0.2073(11) 0.5235(6) 0.051(3) Uani 1 1 d . . . C9 C 0.3604(16) -0.1815(12) 0.6010(6) 0.053(3) Uani 1 1 d . . . H9 H 0.2690 -0.0961 0.6183 0.064 Uiso 1 1 calc R . . C10 C 0.4299(15) -0.2791(11) 0.6519(5) 0.049(3) Uani 1 1 d . . . H10 H 0.3841 -0.2591 0.7030 0.058 Uiso 1 1 calc R . . C11 C 0.6229(14) -0.4268(11) 0.5560(6) 0.049(3) Uani 1 1 d . . . H11 H 0.7154 -0.5127 0.5402 0.058 Uiso 1 1 calc R . . C12 C 0.5601(16) -0.3364(11) 0.5030(6) 0.053(3) Uani 1 1 d . . . H12 H 0.6087 -0.3608 0.4524 0.063 Uiso 1 1 calc R . . C13 C 0.5741(13) 0.3545(10) 0.0729(5) 0.037(2) Uani 1 1 d . . . C14 C 0.7615(14) 0.3667(10) 0.0638(5) 0.042(2) Uani 1 1 d . . . C15 C 0.8800(15) 0.3402(12) -0.0072(6) 0.054(3) Uani 1 1 d . . . H15 H 1.0027 0.3480 -0.0144 0.065 Uiso 1 1 calc R . . C16 C 0.8188(17) 0.3029(13) -0.0664(6) 0.063(3) Uani 1 1 d . . . H16 H 0.9007 0.2852 -0.1133 0.075 Uiso 1 1 calc R . . C17 C 0.6397(18) 0.2912(12) -0.0577(6) 0.059(3) Uani 1 1 d . . . H17 H 0.6010 0.2642 -0.0985 0.071 Uiso 1 1 calc R . . C18 C 0.5142(14) 0.3195(11) 0.0115(6) 0.045(2) Uani 1 1 d . . . H18 H 0.3901 0.3148 0.0167 0.054 Uiso 1 1 calc R . . C19 C 0.4339(13) 0.3912(10) 0.1463(5) 0.042(2) Uani 1 1 d . . . C20 C 0.8464(12) 0.3963(11) 0.1279(5) 0.037(2) Uani 1 1 d . . . C21 C -0.3261(12) 0.8031(9) 0.2450(5) 0.036(2) Uani 1 1 d . . . C22 C -0.1594(12) 0.8158(9) 0.2631(5) 0.035(2) Uani 1 1 d . . . C23 C -0.1010(15) 0.9273(11) 0.2348(6) 0.051(3) Uani 1 1 d . . . H23 H 0.0073 0.9385 0.2479 0.062 Uiso 1 1 calc R . . C24 C -0.2037(18) 1.0211(12) 0.1876(7) 0.065(3) Uani 1 1 d . . . H24 H -0.1639 1.0943 0.1684 0.078 Uiso 1 1 calc R . . C25 C -0.3664(18) 1.0039(12) 0.1696(7) 0.064(3) Uani 1 1 d . . . H25 H -0.4343 1.0647 0.1369 0.077 Uiso 1 1 calc R . . C26 C -0.4281(15) 0.8985(11) 0.1993(6) 0.050(3) Uani 1 1 d . . . H26 H -0.5410 0.8912 0.1884 0.059 Uiso 1 1 calc R . . C27 C -0.4005(11) 0.6895(9) 0.2770(5) 0.037(2) Uani 1 1 d . . . C28 C -0.0304(14) 0.7140(12) 0.3090(6) 0.046(2) 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 Zn1 0.0363(6) 0.0395(7) 0.0433(7) 0.0011(5) -0.0077(5) -0.0148(5) Zn2 0.0361(6) 0.0420(7) 0.0383(7) 0.0014(5) -0.0080(5) -0.0140(5) N1 0.047(5) 0.034(5) 0.043(5) -0.003(4) -0.004(4) -0.008(4) N2 0.034(4) 0.041(5) 0.038(4) -0.006(4) 0.001(3) -0.012(4) O1 0.040(4) 0.067(5) 0.055(4) 0.000(4) -0.001(3) -0.030(4) O2 0.036(4) 0.079(6) 0.034(4) -0.013(4) -0.001(3) -0.014(4) O3 0.046(4) 0.057(5) 0.055(4) 0.016(4) -0.026(3) -0.014(4) O4 0.048(4) 0.038(4) 0.064(5) -0.005(3) -0.012(3) -0.015(3) O5 0.034(3) 0.030(4) 0.049(4) -0.005(3) -0.002(3) -0.004(3) O6 0.076(5) 0.076(6) 0.046(5) -0.013(4) -0.011(4) -0.018(5) O7 0.045(4) 0.043(4) 0.041(4) 0.001(3) -0.003(3) -0.022(3) O8 0.027(3) 0.040(4) 0.073(5) 0.000(4) -0.008(3) -0.001(3) C1 0.048(6) 0.033(6) 0.055(7) 0.001(5) -0.013(5) 0.006(5) C2 0.051(6) 0.040(6) 0.046(6) -0.001(5) -0.011(5) -0.009(5) C3 0.045(5) 0.037(6) 0.040(5) 0.004(4) -0.009(4) -0.003(5) C4 0.066(7) 0.041(7) 0.060(7) -0.005(6) -0.010(6) 0.003(6) C5 0.066(7) 0.042(7) 0.046(6) 0.008(5) -0.016(5) -0.004(6) C6 0.063(7) 0.049(7) 0.037(6) 0.017(5) -0.017(5) -0.011(6) C7 0.072(8) 0.047(7) 0.048(7) 0.003(5) -0.015(6) 0.001(6) C8 0.057(6) 0.040(6) 0.053(6) -0.009(5) -0.008(5) -0.012(5) C9 0.063(7) 0.041(6) 0.052(7) 0.000(5) -0.016(5) -0.008(5) C10 0.066(7) 0.038(6) 0.025(5) 0.009(4) 0.005(4) -0.005(5) C11 0.045(5) 0.036(6) 0.045(6) 0.004(5) -0.008(5) 0.011(5) C12 0.067(7) 0.048(7) 0.035(6) -0.006(5) -0.008(5) -0.008(6) C13 0.042(5) 0.033(5) 0.031(5) -0.003(4) -0.010(4) -0.004(4) C14 0.046(5) 0.040(6) 0.046(6) -0.008(4) -0.006(4) -0.021(5) C15 0.048(6) 0.061(8) 0.045(6) -0.004(5) 0.007(5) -0.017(5) C16 0.069(8) 0.080(9) 0.040(6) -0.014(6) 0.002(5) -0.032(7) C17 0.086(8) 0.051(7) 0.041(6) -0.002(5) -0.018(6) -0.022(6) C18 0.044(5) 0.046(6) 0.048(6) 0.004(5) -0.015(5) -0.014(5) C19 0.041(5) 0.039(6) 0.038(5) 0.009(4) -0.007(4) -0.004(5) C20 0.025(4) 0.061(7) 0.025(4) -0.007(4) 0.005(4) -0.017(5) C21 0.036(5) 0.026(5) 0.043(5) -0.004(4) -0.004(4) -0.007(4) C22 0.029(4) 0.029(5) 0.041(5) 0.000(4) -0.005(4) -0.003(4) C23 0.056(6) 0.045(6) 0.062(7) -0.011(5) 0.000(5) -0.033(6) C24 0.083(8) 0.035(7) 0.076(8) 0.014(6) -0.008(7) -0.024(6) C25 0.082(8) 0.038(7) 0.075(8) 0.013(6) -0.027(7) -0.019(6) C26 0.045(5) 0.041(6) 0.061(7) 0.008(5) -0.016(5) -0.010(5) C27 0.019(4) 0.025(5) 0.052(6) -0.004(4) -0.001(4) 0.007(4) C28 0.042(5) 0.062(7) 0.040(6) 0.003(5) -0.009(4) -0.027(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 Zn1 O1 2.051(7) . ? Zn1 O4 2.095(7) 1_455 ? Zn1 N1 2.102(8) . ? Zn1 O5 2.126(6) . ? Zn1 O3 2.206(7) 1_455 ? Zn1 O7 2.274(6) . ? Zn1 C20 2.464(8) 1_455 ? Zn2 O2 1.913(6) . ? Zn2 O8 1.959(7) 1_655 ? Zn2 O5 1.962(6) . ? Zn2 N2 2.028(8) 2_656 ? N1 C5 1.324(13) . ? N1 C1 1.328(13) . ? N2 C10 1.326(12) . ? N2 C11 1.328(12) . ? N2 Zn2 2.028(8) 2_656 ? O1 C19 1.252(11) . ? O2 C19 1.292(11) . ? O3 C20 1.243(11) . ? O3 Zn1 2.206(7) 1_655 ? O4 C20 1.279(11) . ? O4 Zn1 2.095(7) 1_655 ? O5 C28 1.313(12) . ? O6 C28 1.218(12) . ? O7 C27 1.264(10) . ? O8 C27 1.261(10) . ? O8 Zn2 1.959(7) 1_455 ? C1 C2 1.350(14) . ? C1 H1 0.9300 . ? C2 C3 1.398(14) . ? C2 H2 0.9300 . ? C3 C4 1.392(14) . ? C3 C6 1.440(13) . ? C4 C5 1.384(15) . ? C4 H4 0.9300 . ? C5 H5 0.9300 . ? C6 C7 1.338(16) . ? C6 H6 0.9300 . ? C7 C8 1.468(15) . ? C7 H7 0.9300 . ? C8 C12 1.381(15) . ? C8 C9 1.399(15) . ? C9 C10 1.369(14) . ? C9 H9 0.9300 . ? C10 H10 0.9300 . ? C11 C12 1.343(14) . ? C11 H11 0.9300 . ? C12 H12 0.9300 . ? C13 C18 1.382(12) . ? C13 C14 1.423(12) . ? C13 C19 1.497(13) . ? C14 C15 1.391(13) . ? C14 C20 1.517(12) . ? C15 C16 1.364(14) . ? C15 H15 0.9300 . ? C16 C17 1.360(15) . ? C16 H16 0.9300 . ? C17 C18 1.387(14) . ? C17 H17 0.9300 . ? C18 H18 0.9300 . ? C20 Zn1 2.464(8) 1_655 ? C21 C26 1.375(13) . ? C21 C22 1.395(11) . ? C21 C27 1.504(12) . ? C22 C23 1.403(13) . ? C22 C28 1.503(13) . ? C23 C24 1.388(16) . ? C23 H23 0.9300 . ? C24 C25 1.386(16) . ? C24 H24 0.9300 . ? C25 C26 1.367(14) . ? C25 H25 0.9300 . ? C26 H26 0.9300 . ? 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 Zn1 O4 94.2(3) . 1_455 ? O1 Zn1 N1 97.7(3) . . ? O4 Zn1 N1 146.0(3) 1_455 . ? O1 Zn1 O5 91.1(2) . . ? O4 Zn1 O5 119.0(3) 1_455 . ? N1 Zn1 O5 92.6(3) . . ? O1 Zn1 O3 88.0(3) . 1_455 ? O4 Zn1 O3 61.5(3) 1_455 1_455 ? N1 Zn1 O3 87.1(3) . 1_455 ? O5 Zn1 O3 179.0(2) . 1_455 ? O1 Zn1 O7 169.2(3) . . ? O4 Zn1 O7 85.6(2) 1_455 . ? N1 Zn1 O7 88.4(3) . . ? O5 Zn1 O7 79.6(2) . . ? O3 Zn1 O7 101.3(2) 1_455 . ? O1 Zn1 C20 91.0(3) . 1_455 ? O4 Zn1 C20 31.3(3) 1_455 1_455 ? N1 Zn1 C20 116.5(3) . 1_455 ? O5 Zn1 C20 150.2(3) . 1_455 ? O3 Zn1 C20 30.2(3) 1_455 1_455 ? O7 Zn1 C20 94.4(2) . 1_455 ? O2 Zn2 O8 106.2(3) . 1_655 ? O2 Zn2 O5 100.8(3) . . ? O8 Zn2 O5 103.3(3) 1_655 . ? O2 Zn2 N2 103.2(3) . 2_656 ? O8 Zn2 N2 121.1(3) 1_655 2_656 ? O5 Zn2 N2 119.6(3) . 2_656 ? C5 N1 C1 117.5(9) . . ? C5 N1 Zn1 116.9(7) . . ? C1 N1 Zn1 125.7(7) . . ? C10 N2 C11 117.9(8) . . ? C10 N2 Zn2 116.8(6) . 2_656 ? C11 N2 Zn2 125.2(7) . 2_656 ? C19 O1 Zn1 138.0(7) . . ? C19 O2 Zn2 131.2(6) . . ? C20 O3 Zn1 86.4(6) . 1_655 ? C20 O4 Zn1 90.5(6) . 1_655 ? C28 O5 Zn2 116.4(5) . . ? C28 O5 Zn1 124.0(5) . . ? Zn2 O5 Zn1 117.6(3) . . ? C27 O7 Zn1 122.8(6) . . ? C27 O8 Zn2 112.7(6) . 1_455 ? N1 C1 C2 124.2(10) . . ? N1 C1 H1 117.9 . . ? C2 C1 H1 117.9 . . ? C1 C2 C3 120.4(10) . . ? C1 C2 H2 119.8 . . ? C3 C2 H2 119.8 . . ? C4 C3 C2 114.6(9) . . ? C4 C3 C6 124.3(10) . . ? C2 C3 C6 121.0(9) . . ? C5 C4 C3 121.5(10) . . ? C5 C4 H4 119.2 . . ? C3 C4 H4 119.2 . . ? N1 C5 C4 121.6(10) . . ? N1 C5 H5 119.2 . . ? C4 C5 H5 119.2 . . ? C7 C6 C3 125.7(10) . . ? C7 C6 H6 117.2 . . ? C3 C6 H6 117.2 . . ? C6 C7 C8 127.0(11) . . ? C6 C7 H7 116.5 . . ? C8 C7 H7 116.5 . . ? C12 C8 C9 115.2(10) . . ? C12 C8 C7 120.9(10) . . ? C9 C8 C7 123.9(10) . . ? C10 C9 C8 121.5(10) . . ? C10 C9 H9 119.3 . . ? C8 C9 H9 119.3 . . ? N2 C10 C9 121.1(9) . . ? N2 C10 H10 119.5 . . ? C9 C10 H10 119.5 . . ? N2 C11 C12 124.2(9) . . ? N2 C11 H11 117.9 . . ? C12 C11 H11 117.9 . . ? C11 C12 C8 120.1(10) . . ? C11 C12 H12 119.9 . . ? C8 C12 H12 119.9 . . ? C18 C13 C14 119.7(9) . . ? C18 C13 C19 119.3(8) . . ? C14 C13 C19 120.8(8) . . ? C15 C14 C13 118.1(8) . . ? C15 C14 C20 117.7(8) . . ? C13 C14 C20 124.1(8) . . ? C16 C15 C14 121.0(9) . . ? C16 C15 H15 119.5 . . ? C14 C15 H15 119.5 . . ? C17 C16 C15 120.9(10) . . ? C17 C16 H16 119.6 . . ? C15 C16 H16 119.6 . . ? C16 C17 C18 120.4(10) . . ? C16 C17 H17 119.8 . . ? C18 C17 H17 119.8 . . ? C13 C18 C17 119.9(9) . . ? C13 C18 H18 120.1 . . ? C17 C18 H18 120.1 . . ? O1 C19 O2 124.7(9) . . ? O1 C19 C13 120.3(8) . . ? O2 C19 C13 115.0(8) . . ? O3 C20 O4 121.6(8) . . ? O3 C20 C14 120.4(9) . . ? O4 C20 C14 117.9(9) . . ? O3 C20 Zn1 63.3(5) . 1_655 ? O4 C20 Zn1 58.3(4) . 1_655 ? C14 C20 Zn1 174.4(6) . 1_655 ? C26 C21 C22 119.6(9) . . ? C26 C21 C27 119.3(8) . . ? C22 C21 C27 121.1(8) . . ? C21 C22 C23 119.0(8) . . ? C21 C22 C28 124.4(8) . . ? C23 C22 C28 116.6(8) . . ? C24 C23 C22 120.6(9) . . ? C24 C23 H23 119.7 . . ? C22 C23 H23 119.7 . . ? C25 C24 C23 119.0(10) . . ? C25 C24 H24 120.5 . . ? C23 C24 H24 120.5 . . ? C26 C25 C24 120.6(11) . . ? C26 C25 H25 119.7 . . ? C24 C25 H25 119.7 . . ? C25 C26 C21 121.2(10) . . ? C25 C26 H26 119.4 . . ? C21 C26 H26 119.4 . . ? O8 C27 O7 123.7(8) . . ? O8 C27 C21 117.1(8) . . ? O7 C27 C21 119.2(7) . . ? O6 C28 O5 123.0(10) . . ? O6 C28 C22 121.2(10) . . ? O5 C28 C22 115.4(8) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 Zn1 N1 C5 -44.6(8) . . . . ? O4 Zn1 N1 C5 64.8(10) 1_455 . . . ? O5 Zn1 N1 C5 -136.1(8) . . . . ? O3 Zn1 N1 C5 43.0(8) 1_455 . . . ? O7 Zn1 N1 C5 144.4(8) . . . . ? C20 Zn1 N1 C5 50.3(8) 1_455 . . . ? O1 Zn1 N1 C1 134.5(8) . . . . ? O4 Zn1 N1 C1 -116.1(8) 1_455 . . . ? O5 Zn1 N1 C1 43.1(8) . . . . ? O3 Zn1 N1 C1 -137.8(8) 1_455 . . . ? O7 Zn1 N1 C1 -36.4(8) . . . . ? C20 Zn1 N1 C1 -130.5(8) 1_455 . . . ? O4 Zn1 O1 C19 127.0(10) 1_455 . . . ? N1 Zn1 O1 C19 -84.9(10) . . . . ? O5 Zn1 O1 C19 7.8(10) . . . . ? O3 Zn1 O1 C19 -171.7(10) 1_455 . . . ? O7 Zn1 O1 C19 39(2) . . . . ? C20 Zn1 O1 C19 158.2(10) 1_455 . . . ? O8 Zn2 O2 C19 -120.0(9) 1_655 . . . ? O5 Zn2 O2 C19 -12.5(9) . . . . ? N2 Zn2 O2 C19 111.6(9) 2_656 . . . ? O2 Zn2 O5 C28 -154.8(7) . . . . ? O8 Zn2 O5 C28 -45.0(7) 1_655 . . . ? N2 Zn2 O5 C28 93.2(7) 2_656 . . . ? O2 Zn2 O5 Zn1 40.6(4) . . . . ? O8 Zn2 O5 Zn1 150.3(3) 1_655 . . . ? N2 Zn2 O5 Zn1 -71.5(4) 2_656 . . . ? O1 Zn1 O5 C28 159.4(7) . . . . ? O4 Zn1 O5 C28 64.0(8) 1_455 . . . ? N1 Zn1 O5 C28 -102.9(7) . . . . ? O3 Zn1 O5 C28 -175(100) 1_455 . . . ? O7 Zn1 O5 C28 -15.0(7) . . . . ? C20 Zn1 O5 C28 65.5(9) 1_455 . . . ? O1 Zn1 O5 Zn2 -37.2(4) . . . . ? O4 Zn1 O5 Zn2 -132.6(3) 1_455 . . . ? N1 Zn1 O5 Zn2 60.5(4) . . . . ? O3 Zn1 O5 Zn2 -12(15) 1_455 . . . ? O7 Zn1 O5 Zn2 148.4(4) . . . . ? C20 Zn1 O5 Zn2 -131.1(4) 1_455 . . . ? O1 Zn1 O7 C27 55.1(16) . . . . ? O4 Zn1 O7 C27 -34.0(6) 1_455 . . . ? N1 Zn1 O7 C27 179.5(7) . . . . ? O5 Zn1 O7 C27 86.6(7) . . . . ? O3 Zn1 O7 C27 -93.8(7) 1_455 . . . ? C20 Zn1 O7 C27 -64.0(7) 1_455 . . . ? C5 N1 C1 C2 3.7(16) . . . . ? Zn1 N1 C1 C2 -175.5(8) . . . . ? N1 C1 C2 C3 -0.8(17) . . . . ? C1 C2 C3 C4 -2.5(15) . . . . ? C1 C2 C3 C6 175.6(9) . . . . ? C2 C3 C4 C5 2.9(16) . . . . ? C6 C3 C4 C5 -175.2(10) . . . . ? C1 N1 C5 C4 -3.2(16) . . . . ? Zn1 N1 C5 C4 176.1(8) . . . . ? C3 C4 C5 N1 -0.1(18) . . . . ? C4 C3 C6 C7 8.2(18) . . . . ? C2 C3 C6 C7 -169.8(11) . . . . ? C3 C6 C7 C8 178.2(10) . . . . ? C6 C7 C8 C12 -176.0(12) . . . . ? C6 C7 C8 C9 5.1(19) . . . . ? C12 C8 C9 C10 -0.4(16) . . . . ? C7 C8 C9 C10 178.5(10) . . . . ? C11 N2 C10 C9 -0.3(15) . . . . ? Zn2 N2 C10 C9 -176.9(8) 2_656 . . . ? C8 C9 C10 N2 0.6(16) . . . . ? C10 N2 C11 C12 -0.2(15) . . . . ? Zn2 N2 C11 C12 176.1(8) 2_656 . . . ? N2 C11 C12 C8 0.4(17) . . . . ? C9 C8 C12 C11 -0.1(16) . . . . ? C7 C8 C12 C11 -179.0(10) . . . . ? C18 C13 C14 C15 -1.0(15) . . . . ? C19 C13 C14 C15 -175.6(9) . . . . ? C18 C13 C14 C20 -176.3(9) . . . . ? C19 C13 C14 C20 9.1(15) . . . . ? C13 C14 C15 C16 -0.4(17) . . . . ? C20 C14 C15 C16 175.2(11) . . . . ? C14 C15 C16 C17 0.3(19) . . . . ? C15 C16 C17 C18 1.1(19) . . . . ? C14 C13 C18 C17 2.4(15) . . . . ? C19 C13 C18 C17 177.1(9) . . . . ? C16 C17 C18 C13 -2.5(17) . . . . ? Zn1 O1 C19 O2 21.8(17) . . . . ? Zn1 O1 C19 C13 -158.3(7) . . . . ? Zn2 O2 C19 O1 -19.2(15) . . . . ? Zn2 O2 C19 C13 160.9(7) . . . . ? C18 C13 C19 O1 6.5(14) . . . . ? C14 C13 C19 O1 -178.8(10) . . . . ? C18 C13 C19 O2 -173.5(9) . . . . ? C14 C13 C19 O2 1.1(13) . . . . ? Zn1 O3 C20 O4 -0.9(8) 1_655 . . . ? Zn1 O3 C20 C14 175.2(7) 1_655 . . . ? Zn1 O4 C20 O3 1.0(8) 1_655 . . . ? Zn1 O4 C20 C14 -175.3(7) 1_655 . . . ? C15 C14 C20 O3 -96.9(11) . . . . ? C13 C14 C20 O3 78.3(13) . . . . ? C15 C14 C20 O4 79.4(12) . . . . ? C13 C14 C20 O4 -105.4(11) . . . . ? C15 C14 C20 Zn1 34(8) . . . 1_655 ? C13 C14 C20 Zn1 -151(7) . . . 1_655 ? C26 C21 C22 C23 0.9(14) . . . . ? C27 C21 C22 C23 -176.9(8) . . . . ? C26 C21 C22 C28 -176.6(9) . . . . ? C27 C21 C22 C28 5.6(14) . . . . ? C21 C22 C23 C24 -2.2(15) . . . . ? C28 C22 C23 C24 175.6(10) . . . . ? C22 C23 C24 C25 0.9(17) . . . . ? C23 C24 C25 C26 1.7(19) . . . . ? C24 C25 C26 C21 -3.0(18) . . . . ? C22 C21 C26 C25 1.7(16) . . . . ? C27 C21 C26 C25 179.5(10) . . . . ? Zn2 O8 C27 O7 -20.7(12) 1_455 . . . ? Zn2 O8 C27 C21 159.7(6) 1_455 . . . ? Zn1 O7 C27 O8 129.0(8) . . . . ? Zn1 O7 C27 C21 -51.4(10) . . . . ? C26 C21 C27 O8 -22.9(13) . . . . ? C22 C21 C27 O8 154.9(9) . . . . ? C26 C21 C27 O7 157.4(9) . . . . ? C22 C21 C27 O7 -24.8(13) . . . . ? Zn2 O5 C28 O6 -38.2(12) . . . . ? Zn1 O5 C28 O6 125.3(9) . . . . ? Zn2 O5 C28 C22 135.0(6) . . . . ? Zn1 O5 C28 C22 -61.4(10) . . . . ? C21 C22 C28 O6 -107.9(12) . . . . ? C23 C22 C28 O6 74.5(12) . . . . ? C21 C22 C28 O5 78.7(11) . . . . ? C23 C22 C28 O5 -98.9(10) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A C2 H2 O6 0.93 2.52 3.378(13) 153.1 2_566 C6 H6 O6 0.93 2.61 3.446(14) 149.7 2_566 C24 H24 O3 0.93 2.42 3.294(13) 157.5 1_465 _diffrn_measured_fraction_theta_max 0.975 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.975 _refine_diff_density_max 1.183 _refine_diff_density_min -1.401 _refine_diff_density_rms 0.172 #=================================================END data_1_n-BuOH _database_code_depnum_ccdc_archive 'CCDC 825576' #TrackingRef '- cif_updated.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C30 H23 N2 O8.50 Zn2' _chemical_formula_weight 678.24 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.4110(6) _cell_length_b 10.4010(9) _cell_length_c 17.9912(16) _cell_angle_alpha 87.328(7) _cell_angle_beta 79.948(7) _cell_angle_gamma 70.513(7) _cell_volume 1287.19(19) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 2816 _cell_measurement_theta_min 4.5061 _cell_measurement_theta_max 61.0654 _exptl_crystal_description ? _exptl_crystal_colour pink _exptl_crystal_size_max 0.07 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.750 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 690 _exptl_absorpt_coefficient_mu 2.831 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8264 _exptl_absorpt_correction_T_max 0.8952 _exptl_absorpt_process_details ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) (compiled Oct 25 2010,18:11:34) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'Enhance Ultra (Cu) X-ray Source' _diffrn_radiation_monochromator mirror _diffrn_measurement_device_type ; Goniometer Xcalibur, detector: Sapphire3 (Gemini ultra Cu) ; _diffrn_measurement_method '\w and \p scan' _diffrn_detector_area_resol_mean 16.0855 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 6057 _diffrn_reflns_av_R_equivalents 0.0629 _diffrn_reflns_av_sigmaI/netI 0.0856 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 4.51 _diffrn_reflns_theta_max 59.99 _reflns_number_total 3740 _reflns_number_gt 2692 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) (compiled Oct 25 2010,18:11:34) ; _computing_cell_refinement ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) (compiled Oct 25 2010,18:11:34) ; _computing_data_reduction ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) (compiled Oct 25 2010,18:11:34) ; _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^)+(0.1051P)^2^+11.1769P] 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 3740 _refine_ls_number_parameters 388 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1273 _refine_ls_R_factor_gt 0.0994 _refine_ls_wR_factor_ref 0.2850 _refine_ls_wR_factor_gt 0.2700 _refine_ls_goodness_of_fit_ref 1.182 _refine_ls_restrained_S_all 1.182 _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 Zn1 Zn 1.8639(2) 0.53779(18) 0.28948(9) 0.0498(5) Uani 1 1 d . . . Zn2 Zn 1.5005(2) 0.45663(17) 0.22297(9) 0.0491(5) Uani 1 1 d . . . N1 N 1.5565(16) 0.3182(11) 0.3104(6) 0.051(3) Uani 1 1 d . . . N2 N 2.0577(15) -0.4015(12) 0.6277(6) 0.050(3) Uani 1 1 d . . . O1 O 1.9937(12) 0.4354(10) 0.1976(5) 0.054(2) Uani 1 1 d . . . O2 O 1.7665(13) 0.3799(10) 0.1548(6) 0.059(2) Uani 1 1 d . . . O3 O 2.3521(13) 0.5205(10) 0.1328(5) 0.053(2) Uani 1 1 d . . . O4 O 2.4059(13) 0.3106(9) 0.1705(5) 0.054(2) Uani 1 1 d . . . O5 O 1.9231(13) 0.7085(9) 0.2823(5) 0.057(2) Uani 1 1 d . . . O6 O 2.2184(12) 0.5766(9) 0.2962(5) 0.047(2) Uani 1 1 d . . . O7 O 2.5922(12) 0.6019(9) 0.2718(5) 0.053(2) Uani 1 1 d . . . O8 O 2.4931(16) 0.7281(12) 0.3756(6) 0.075(3) Uani 1 1 d . . . C1 C 2.0640(19) 0.3573(13) 0.0729(7) 0.049(3) Uani 1 1 d . . . C2 C 2.247(2) 0.3741(14) 0.0619(7) 0.052(3) Uani 1 1 d . . . C3 C 2.361(2) 0.3514(17) -0.0091(8) 0.065(4) Uani 1 1 d . . . H3 H 2.4859 0.3603 -0.0165 0.078 Uiso 1 1 calc R . . C4 C 2.293(2) 0.3158(18) -0.0695(8) 0.071(4) Uani 1 1 d . . . H4 H 2.3710 0.3020 -0.1182 0.085 Uiso 1 1 calc R . . C5 C 2.114(3) 0.3006(18) -0.0590(9) 0.073(4) Uani 1 1 d . . . H5 H 2.0691 0.2751 -0.1004 0.088 Uiso 1 1 calc R . . C6 C 1.999(2) 0.3222(16) 0.0114(8) 0.064(4) Uani 1 1 d . . . H6 H 1.8742 0.3129 0.0179 0.076 Uiso 1 1 calc R . . C7 C 1.926(2) 0.3945(12) 0.1467(8) 0.050(3) Uani 1 1 d . . . C8 C 2.3364(19) 0.4072(16) 0.1256(7) 0.053(3) Uani 1 1 d . . . C9 C 2.1754(18) 0.8004(13) 0.2504(7) 0.049(3) Uani 1 1 d . . . C10 C 2.3464(18) 0.8125(12) 0.2688(7) 0.048(3) Uani 1 1 d . . . C11 C 2.396(2) 0.9272(14) 0.2436(9) 0.060(4) Uani 1 1 d . . . H11 H 2.5081 0.9380 0.2571 0.072 Uiso 1 1 calc R . . C12 C 2.288(3) 1.0251(16) 0.2003(11) 0.080(5) Uani 1 1 d . . . H12 H 2.3269 1.1015 0.1838 0.096 Uiso 1 1 calc R . . C13 C 2.126(2) 1.0113(17) 0.1811(11) 0.078(5) Uani 1 1 d . . . H13 H 2.0522 1.0776 0.1503 0.094 Uiso 1 1 calc R . . C14 C 2.067(2) 0.9008(15) 0.2065(9) 0.066(4) Uani 1 1 d . . . H14 H 1.9522 0.8937 0.1936 0.079 Uiso 1 1 calc R . . C15 C 2.1079(19) 0.6853(13) 0.2777(7) 0.044(3) Uani 1 1 d . . . C16 C 2.4808(18) 0.7064(14) 0.3114(7) 0.048(3) Uani 1 1 d . . . C17 C 1.509(2) 0.3507(15) 0.3840(8) 0.055(3) Uani 1 1 d . . . H17 H 1.4366 0.4430 0.3978 0.066 Uiso 1 1 calc R . . C18 C 1.557(2) 0.2603(15) 0.4400(7) 0.056(3) Uani 1 1 d . . . H18 H 1.5189 0.2888 0.4915 0.067 Uiso 1 1 calc R . . C19 C 1.663(2) 0.1235(15) 0.4201(8) 0.061(4) Uani 1 1 d . . . C20 C 1.705(2) 0.0902(15) 0.3435(9) 0.068(4) Uani 1 1 d . . . H20 H 1.7707 -0.0017 0.3273 0.082 Uiso 1 1 calc R . . C21 C 1.651(2) 0.1889(15) 0.2918(8) 0.061(4) Uani 1 1 d . . . H21 H 1.6819 0.1637 0.2399 0.073 Uiso 1 1 calc R . . C22 C 1.724(2) 0.0247(14) 0.4778(9) 0.060(4) Uani 1 1 d . . . H22 H 1.6740 0.0530 0.5289 0.072 Uiso 1 1 calc R . . C23 C 1.843(2) -0.0992(16) 0.4657(9) 0.063(4) Uani 1 1 d . . . H23 H 1.8844 -0.1278 0.4144 0.075 Uiso 1 1 calc R . . C24 C 1.922(2) -0.2036(13) 0.5235(7) 0.050(3) Uani 1 1 d . . . C25 C 1.858(2) -0.1814(16) 0.6000(8) 0.061(4) Uani 1 1 d . . . H25 H 1.7672 -0.0956 0.6178 0.074 Uiso 1 1 calc R . . C26 C 1.922(2) -0.2788(15) 0.6498(8) 0.060(4) Uani 1 1 d . . . H26 H 1.8716 -0.2616 0.7020 0.072 Uiso 1 1 calc R . . C27 C 2.120(2) -0.4282(14) 0.5547(8) 0.055(3) Uani 1 1 d . . . H27 H 2.2108 -0.5151 0.5386 0.066 Uiso 1 1 calc R . . C28 C 2.055(2) -0.3295(14) 0.5010(8) 0.058(3) Uani 1 1 d . . . H28 H 2.1023 -0.3495 0.4488 0.069 Uiso 1 1 calc R . . C29 C 2.719(6) 1.049(4) 0.033(3) 0.208(18) Uani 1 1 d . . . H29A H 2.8303 0.9691 0.0121 0.249 Uiso 1 1 calc R A 2 H29B H 2.7133 1.1268 -0.0017 0.249 Uiso 1 1 calc R A 2 H29C H 2.7313 1.0740 0.0838 0.249 Uiso 0.50 1 d PR A 1 O9 O 2.735(5) 1.081(3) 0.102(2) 0.124(11) Uani 0.50 1 d P B 2 H9O H 2.6367 1.1485 0.1195 0.148 Uiso 0.50 1 d PR B 2 C30 C 2.517(6) 1.015(5) 0.044(2) 0.201(17) Uani 1 1 d . . . H30B H 2.4079 1.0927 0.0683 0.302 Uiso 1 1 calc R . . H30A H 2.5269 0.9334 0.0756 0.302 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.0451(10) 0.0580(11) 0.0491(10) 0.0071(8) -0.0128(8) -0.0190(8) Zn2 0.0439(10) 0.0540(11) 0.0540(10) 0.0035(8) -0.0106(8) -0.0215(8) N1 0.053(6) 0.045(6) 0.058(7) -0.004(5) -0.015(5) -0.018(5) N2 0.049(6) 0.063(7) 0.040(6) 0.013(5) -0.008(5) -0.021(6) O1 0.044(5) 0.066(6) 0.051(5) 0.000(4) -0.010(4) -0.017(4) O2 0.045(5) 0.066(6) 0.070(6) 0.001(5) 0.000(4) -0.027(5) O3 0.053(5) 0.060(6) 0.053(5) 0.006(4) -0.009(4) -0.029(5) O4 0.052(5) 0.061(6) 0.054(5) 0.009(4) -0.012(4) -0.025(5) O5 0.041(5) 0.060(6) 0.073(6) 0.003(5) -0.012(4) -0.020(4) O6 0.042(5) 0.045(5) 0.058(5) 0.004(4) -0.004(4) -0.021(4) O7 0.041(5) 0.062(6) 0.060(5) -0.001(5) -0.007(4) -0.022(4) O8 0.073(7) 0.099(8) 0.054(6) -0.005(5) -0.017(5) -0.026(6) C1 0.050(8) 0.054(8) 0.048(7) 0.011(6) -0.011(6) -0.024(6) C2 0.059(8) 0.062(8) 0.044(7) 0.008(6) -0.012(6) -0.031(7) C3 0.065(9) 0.092(11) 0.052(8) 0.008(7) -0.005(7) -0.046(9) C4 0.072(10) 0.096(12) 0.045(8) -0.003(7) 0.003(7) -0.032(9) C5 0.090(12) 0.083(11) 0.054(9) 0.000(8) -0.014(8) -0.038(10) C6 0.064(9) 0.073(10) 0.057(9) 0.004(7) -0.012(7) -0.026(8) C7 0.050(8) 0.038(7) 0.058(8) 0.016(6) -0.023(6) -0.006(6) C8 0.042(7) 0.079(10) 0.045(7) 0.003(7) 0.002(6) -0.036(7) C9 0.044(7) 0.041(7) 0.055(7) -0.005(6) 0.000(6) -0.009(6) C10 0.045(7) 0.036(6) 0.058(8) -0.009(5) -0.001(6) -0.010(6) C11 0.050(8) 0.049(8) 0.086(10) -0.005(7) -0.002(7) -0.027(7) C12 0.074(11) 0.044(9) 0.117(14) 0.010(9) -0.008(10) -0.020(8) C13 0.065(10) 0.059(10) 0.108(13) 0.033(9) -0.019(9) -0.018(8) C14 0.058(9) 0.059(9) 0.073(10) 0.000(7) -0.002(7) -0.013(7) C15 0.052(8) 0.043(7) 0.039(6) -0.004(5) -0.004(5) -0.018(6) C16 0.040(7) 0.062(8) 0.045(7) -0.006(6) -0.003(6) -0.022(7) C17 0.047(8) 0.061(9) 0.057(8) -0.002(7) -0.009(6) -0.019(7) C18 0.064(9) 0.064(9) 0.046(7) 0.003(6) -0.004(6) -0.033(8) C19 0.066(9) 0.060(9) 0.055(8) 0.002(7) -0.005(7) -0.022(7) C20 0.084(11) 0.047(8) 0.060(9) -0.002(7) 0.001(8) -0.010(8) C21 0.069(9) 0.054(9) 0.055(8) -0.009(7) 0.002(7) -0.019(7) C22 0.066(9) 0.050(9) 0.063(9) 0.003(6) -0.009(7) -0.020(8) C23 0.064(9) 0.066(10) 0.061(8) 0.006(7) -0.014(7) -0.024(8) C24 0.061(8) 0.039(7) 0.054(8) 0.002(6) -0.016(6) -0.018(6) C25 0.067(9) 0.061(9) 0.051(8) 0.007(7) -0.006(7) -0.016(7) C26 0.054(8) 0.062(9) 0.054(8) -0.001(7) -0.009(6) -0.007(7) C27 0.057(8) 0.047(8) 0.052(8) -0.003(6) -0.008(6) -0.006(6) C28 0.072(10) 0.055(9) 0.044(7) -0.001(6) -0.007(7) -0.019(8) C29 0.17(4) 0.19(4) 0.26(6) -0.03(4) -0.01(4) -0.07(3) O9 0.15(3) 0.10(2) 0.12(2) -0.001(18) -0.06(2) -0.01(2) C30 0.18(4) 0.22(4) 0.18(4) -0.09(3) 0.00(3) -0.04(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 O1 1.928(9) . ? Zn1 O5 1.960(9) . ? Zn1 O7 1.977(9) 1_455 ? Zn1 N2 2.031(10) 2_956 ? Zn2 O2 2.056(9) . ? Zn2 O3 2.078(9) 1_455 ? Zn2 N1 2.083(11) . ? Zn2 O7 2.129(9) 1_455 ? Zn2 O4 2.183(9) 1_455 ? Zn2 O6 2.262(9) 1_455 ? Zn2 C8 2.461(13) 1_455 ? N1 C21 1.319(18) . ? N1 C17 1.338(18) . ? N2 C27 1.323(17) . ? N2 C26 1.360(18) . ? N2 Zn1 2.031(10) 2_956 ? O1 C7 1.268(16) . ? O2 C7 1.227(16) . ? O3 C8 1.238(16) . ? O3 Zn2 2.078(9) 1_655 ? O4 C8 1.285(17) . ? O4 Zn2 2.183(9) 1_655 ? O5 C15 1.297(15) . ? O6 C15 1.226(15) . ? O6 Zn2 2.262(9) 1_655 ? O7 C16 1.280(16) . ? O7 Zn1 1.977(9) 1_655 ? O7 Zn2 2.129(9) 1_655 ? O8 C16 1.211(16) . ? C1 C6 1.389(19) . ? C1 C2 1.403(18) . ? C1 C7 1.505(19) . ? C2 C3 1.39(2) . ? C2 C8 1.525(18) . ? C3 C4 1.39(2) . ? C3 H3 0.9500 . ? C4 C5 1.36(2) . ? C4 H4 0.9500 . ? C5 C6 1.38(2) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C8 Zn2 2.461(13) 1_655 ? C9 C14 1.39(2) . ? C9 C10 1.410(18) . ? C9 C15 1.478(18) . ? C10 C11 1.394(18) . ? C10 C16 1.500(19) . ? C11 C12 1.37(2) . ? C11 H11 0.9500 . ? C12 C13 1.36(2) . ? C12 H12 0.9500 . ? C13 C14 1.39(2) . ? C13 H13 0.9500 . ? C14 H14 0.9500 . ? C17 C18 1.36(2) . ? C17 H17 0.9500 . ? C18 C19 1.41(2) . ? C18 H18 0.9500 . ? C19 C20 1.39(2) . ? C19 C22 1.45(2) . ? C20 C21 1.36(2) . ? C20 H20 0.9500 . ? C21 H21 0.9500 . ? C22 C23 1.30(2) . ? C22 H22 0.9500 . ? C23 C24 1.51(2) . ? C23 H23 0.9500 . ? C24 C28 1.379(19) . ? C24 C25 1.379(19) . ? C25 C26 1.34(2) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? C27 C28 1.401(19) . ? C27 H27 0.9500 . ? C28 H28 0.9500 . ? C29 O9 1.33(5) . ? C29 C30 1.62(5) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C29 H29C 0.9899 . ? O9 H29C 0.3393 . ? O9 H9O 0.8500 . ? C30 C30 1.70(7) 2_:75 ? C30 H30B 0.9900 . ? C30 H30A 0.9900 . ? 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 Zn1 O5 107.3(4) . . ? O1 Zn1 O7 100.6(4) . 1_455 ? O5 Zn1 O7 101.4(4) . 1_455 ? O1 Zn1 N2 103.9(4) . 2_956 ? O5 Zn1 N2 121.6(4) . 2_956 ? O7 Zn1 N2 119.8(4) 1_455 2_956 ? O2 Zn2 O3 93.7(4) . 1_455 ? O2 Zn2 N1 97.3(4) . . ? O3 Zn2 N1 146.5(4) 1_455 . ? O2 Zn2 O7 91.2(4) . 1_455 ? O3 Zn2 O7 117.2(4) 1_455 1_455 ? N1 Zn2 O7 94.2(4) . 1_455 ? O2 Zn2 O4 88.4(4) . 1_455 ? O3 Zn2 O4 61.6(3) 1_455 1_455 ? N1 Zn2 O4 87.1(4) . 1_455 ? O7 Zn2 O4 178.7(3) 1_455 1_455 ? O2 Zn2 O6 169.8(3) . 1_455 ? O3 Zn2 O6 85.7(3) 1_455 1_455 ? N1 Zn2 O6 88.7(4) . 1_455 ? O7 Zn2 O6 80.0(3) 1_455 1_455 ? O4 Zn2 O6 100.2(3) 1_455 1_455 ? O2 Zn2 C8 91.1(4) . 1_455 ? O3 Zn2 C8 30.2(4) 1_455 1_455 ? N1 Zn2 C8 117.8(4) . 1_455 ? O7 Zn2 C8 147.3(4) 1_455 1_455 ? O4 Zn2 C8 31.4(4) 1_455 1_455 ? O6 Zn2 C8 93.4(4) 1_455 1_455 ? C21 N1 C17 117.4(12) . . ? C21 N1 Zn2 117.5(9) . . ? C17 N1 Zn2 125.0(9) . . ? C27 N2 C26 119.0(11) . . ? C27 N2 Zn1 124.2(10) . 2_956 ? C26 N2 Zn1 116.6(9) . 2_956 ? C7 O1 Zn1 130.8(9) . . ? C7 O2 Zn2 137.8(9) . . ? C8 O3 Zn2 92.3(8) . 1_655 ? C8 O4 Zn2 86.3(7) . 1_655 ? C15 O5 Zn1 111.1(8) . . ? C15 O6 Zn2 123.7(8) . 1_655 ? C16 O7 Zn1 114.5(8) . 1_655 ? C16 O7 Zn2 125.7(8) . 1_655 ? Zn1 O7 Zn2 116.0(5) 1_655 1_655 ? C6 C1 C2 118.8(12) . . ? C6 C1 C7 119.1(12) . . ? C2 C1 C7 121.6(11) . . ? C3 C2 C1 119.5(12) . . ? C3 C2 C8 116.9(11) . . ? C1 C2 C8 123.5(11) . . ? C2 C3 C4 120.5(13) . . ? C2 C3 H3 119.7 . . ? C4 C3 H3 119.7 . . ? C5 C4 C3 120.0(14) . . ? C5 C4 H4 120.0 . . ? C3 C4 H4 120.0 . . ? C4 C5 C6 120.3(14) . . ? C4 C5 H5 119.8 . . ? C6 C5 H5 119.8 . . ? C5 C6 C1 120.8(14) . . ? C5 C6 H6 119.6 . . ? C1 C6 H6 119.6 . . ? O2 C7 O1 125.2(13) . . ? O2 C7 C1 120.4(12) . . ? O1 C7 C1 114.3(12) . . ? O3 C8 O4 119.8(12) . . ? O3 C8 C2 122.3(12) . . ? O4 C8 C2 117.8(12) . . ? O3 C8 Zn2 57.5(7) . 1_655 ? O4 C8 Zn2 62.3(7) . 1_655 ? C2 C8 Zn2 176.4(9) . 1_655 ? C14 C9 C10 118.7(12) . . ? C14 C9 C15 119.9(13) . . ? C10 C9 C15 121.4(12) . . ? C11 C10 C9 117.9(13) . . ? C11 C10 C16 118.6(12) . . ? C9 C10 C16 123.5(11) . . ? C12 C11 C10 122.7(14) . . ? C12 C11 H11 118.6 . . ? C10 C11 H11 118.6 . . ? C13 C12 C11 119.2(14) . . ? C13 C12 H12 120.4 . . ? C11 C12 H12 120.4 . . ? C12 C13 C14 120.4(15) . . ? C12 C13 H13 119.8 . . ? C14 C13 H13 119.8 . . ? C13 C14 C9 121.0(15) . . ? C13 C14 H14 119.5 . . ? C9 C14 H14 119.5 . . ? O6 C15 O5 122.5(11) . . ? O6 C15 C9 122.2(12) . . ? O5 C15 C9 115.3(11) . . ? O8 C16 O7 124.3(13) . . ? O8 C16 C10 120.8(12) . . ? O7 C16 C10 114.5(11) . . ? N1 C17 C18 124.2(14) . . ? N1 C17 H17 117.9 . . ? C18 C17 H17 117.9 . . ? C17 C18 C19 118.3(13) . . ? C17 C18 H18 120.8 . . ? C19 C18 H18 120.8 . . ? C20 C19 C18 116.7(13) . . ? C20 C19 C22 123.0(14) . . ? C18 C19 C22 120.2(13) . . ? C21 C20 C19 120.2(14) . . ? C21 C20 H20 119.9 . . ? C19 C20 H20 119.9 . . ? N1 C21 C20 123.1(13) . . ? N1 C21 H21 118.5 . . ? C20 C21 H21 118.5 . . ? C23 C22 C19 125.5(14) . . ? C23 C22 H22 117.3 . . ? C19 C22 H22 117.3 . . ? C22 C23 C24 127.8(14) . . ? C22 C23 H23 116.1 . . ? C24 C23 H23 116.1 . . ? C28 C24 C25 116.9(12) . . ? C28 C24 C23 120.6(12) . . ? C25 C24 C23 122.4(13) . . ? C26 C25 C24 121.2(14) . . ? C26 C25 H25 119.4 . . ? C24 C25 H25 119.4 . . ? C25 C26 N2 121.8(13) . . ? C25 C26 H26 119.1 . . ? N2 C26 H26 119.1 . . ? N2 C27 C28 120.6(12) . . ? N2 C27 H27 119.7 . . ? C28 C27 H27 119.7 . . ? C24 C28 C27 120.3(12) . . ? C24 C28 H28 119.8 . . ? C27 C28 H28 119.8 . . ? O9 C29 C30 105(4) . . ? O9 C29 H29A 110.7 . . ? C30 C29 H29A 110.7 . . ? O9 C29 H29B 110.7 . . ? C30 C29 H29B 110.7 . . ? H29A C29 H29B 108.8 . . ? O9 C29 H29C 0.9 . . ? C30 C29 H29C 105.9 . . ? H29A C29 H29C 110.8 . . ? H29B C29 H29C 109.9 . . ? C29 O9 H29C 2.5 . . ? C29 O9 H9O 110.1 . . ? H29C O9 H9O 109.7 . . ? C29 C30 C30 107(4) . 2_:75 ? C29 C30 H30B 110.4 . . ? C30 C30 H30B 110.4 2_:75 . ? C29 C30 H30A 110.4 . . ? C30 C30 H30A 110.4 2_:75 . ? H30B C30 H30A 108.6 . . ? 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 Zn2 N1 C21 -42.1(11) . . . . ? O3 Zn2 N1 C21 66.1(13) 1_455 . . . ? O7 Zn2 N1 C21 -133.8(10) 1_455 . . . ? O4 Zn2 N1 C21 46.0(10) 1_455 . . . ? O6 Zn2 N1 C21 146.2(10) 1_455 . . . ? C8 Zn2 N1 C21 53.1(11) 1_455 . . . ? O2 Zn2 N1 C17 136.2(11) . . . . ? O3 Zn2 N1 C17 -115.6(11) 1_455 . . . ? O7 Zn2 N1 C17 44.4(11) 1_455 . . . ? O4 Zn2 N1 C17 -135.7(11) 1_455 . . . ? O6 Zn2 N1 C17 -35.5(11) 1_455 . . . ? C8 Zn2 N1 C17 -128.6(10) 1_455 . . . ? O5 Zn1 O1 C7 -118.8(11) . . . . ? O7 Zn1 O1 C7 -13.3(11) 1_455 . . . ? N2 Zn1 O1 C7 111.3(11) 2_956 . . . ? O3 Zn2 O2 C7 124.2(13) 1_455 . . . ? N1 Zn2 O2 C7 -87.5(13) . . . . ? O7 Zn2 O2 C7 6.9(13) 1_455 . . . ? O4 Zn2 O2 C7 -174.4(13) 1_455 . . . ? O6 Zn2 O2 C7 38(3) 1_455 . . . ? C8 Zn2 O2 C7 154.3(13) 1_455 . . . ? O1 Zn1 O5 C15 -62.5(9) . . . . ? O7 Zn1 O5 C15 -167.5(8) 1_455 . . . ? N2 Zn1 O5 C15 56.6(9) 2_956 . . . ? C6 C1 C2 C3 -2(2) . . . . ? C7 C1 C2 C3 -173.6(13) . . . . ? C6 C1 C2 C8 -177.6(14) . . . . ? C7 C1 C2 C8 11(2) . . . . ? C1 C2 C3 C4 2(2) . . . . ? C8 C2 C3 C4 177.6(15) . . . . ? C2 C3 C4 C5 -1(3) . . . . ? C3 C4 C5 C6 1(3) . . . . ? C4 C5 C6 C1 -1(2) . . . . ? C2 C1 C6 C5 2(2) . . . . ? C7 C1 C6 C5 173.5(14) . . . . ? Zn2 O2 C7 O1 25(2) . . . . ? Zn2 O2 C7 C1 -157.9(10) . . . . ? Zn1 O1 C7 O2 -21.0(19) . . . . ? Zn1 O1 C7 C1 161.5(8) . . . . ? C6 C1 C7 O2 7.8(18) . . . . ? C2 C1 C7 O2 179.4(12) . . . . ? C6 C1 C7 O1 -174.6(12) . . . . ? C2 C1 C7 O1 -3.0(17) . . . . ? Zn2 O3 C8 O4 0.6(12) 1_655 . . . ? Zn2 O3 C8 C2 -175.8(11) 1_655 . . . ? Zn2 O4 C8 O3 -0.6(11) 1_655 . . . ? Zn2 O4 C8 C2 175.9(10) 1_655 . . . ? C3 C2 C8 O3 76.0(18) . . . . ? C1 C2 C8 O3 -108.3(15) . . . . ? C3 C2 C8 O4 -100.4(15) . . . . ? C1 C2 C8 O4 75.3(17) . . . . ? C3 C2 C8 Zn2 -10(18) . . . 1_655 ? C1 C2 C8 Zn2 166(16) . . . 1_655 ? C14 C9 C10 C11 1.8(18) . . . . ? C15 C9 C10 C11 -177.2(12) . . . . ? C14 C9 C10 C16 -175.9(12) . . . . ? C15 C9 C10 C16 5.0(18) . . . . ? C9 C10 C11 C12 -2(2) . . . . ? C16 C10 C11 C12 175.8(14) . . . . ? C10 C11 C12 C13 1(3) . . . . ? C11 C12 C13 C14 1(3) . . . . ? C12 C13 C14 C9 -1(3) . . . . ? C10 C9 C14 C13 0(2) . . . . ? C15 C9 C14 C13 178.9(14) . . . . ? Zn2 O6 C15 O5 130.4(10) 1_655 . . . ? Zn2 O6 C15 C9 -51.3(14) 1_655 . . . ? Zn1 O5 C15 O6 -18.4(14) . . . . ? Zn1 O5 C15 C9 163.2(8) . . . . ? C14 C9 C15 O6 157.9(12) . . . . ? C10 C9 C15 O6 -23.1(18) . . . . ? C14 C9 C15 O5 -23.7(17) . . . . ? C10 C9 C15 O5 155.3(11) . . . . ? Zn1 O7 C16 O8 -35.3(16) 1_655 . . . ? Zn2 O7 C16 O8 121.7(12) 1_655 . . . ? Zn1 O7 C16 C10 137.0(9) 1_655 . . . ? Zn2 O7 C16 C10 -66.0(13) 1_655 . . . ? C11 C10 C16 O8 72.5(17) . . . . ? C9 C10 C16 O8 -109.8(15) . . . . ? C11 C10 C16 O7 -100.1(14) . . . . ? C9 C10 C16 O7 77.6(15) . . . . ? C21 N1 C17 C18 2(2) . . . . ? Zn2 N1 C17 C18 -175.9(10) . . . . ? N1 C17 C18 C19 0(2) . . . . ? C17 C18 C19 C20 -3(2) . . . . ? C17 C18 C19 C22 177.4(13) . . . . ? C18 C19 C20 C21 3(2) . . . . ? C22 C19 C20 C21 -177.0(15) . . . . ? C17 N1 C21 C20 -2(2) . . . . ? Zn2 N1 C21 C20 176.4(13) . . . . ? C19 C20 C21 N1 -1(3) . . . . ? C20 C19 C22 C23 9(2) . . . . ? C18 C19 C22 C23 -171.0(15) . . . . ? C19 C22 C23 C24 175.7(14) . . . . ? C22 C23 C24 C28 -176.6(15) . . . . ? C22 C23 C24 C25 7(2) . . . . ? C28 C24 C25 C26 -1(2) . . . . ? C23 C24 C25 C26 176.0(14) . . . . ? C24 C25 C26 N2 3(2) . . . . ? C27 N2 C26 C25 -4(2) . . . . ? Zn1 N2 C26 C25 -179.4(12) 2_956 . . . ? C26 N2 C27 C28 3(2) . . . . ? Zn1 N2 C27 C28 178.2(10) 2_956 . . . ? C25 C24 C28 C27 0(2) . . . . ? C23 C24 C28 C27 -176.9(13) . . . . ? N2 C27 C28 C24 -1(2) . . . . ? O9 C29 C30 C30 176(4) . . . 2_:75 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O9 H9O O4 0.85 2.07 2.92(4) 175.8 1_565 _diffrn_measured_fraction_theta_max 0.975 _diffrn_reflns_theta_full 59.99 _diffrn_measured_fraction_theta_full 0.975 _refine_diff_density_max 1.401 _refine_diff_density_min -0.556 _refine_diff_density_rms 0.150 #=================================================END data_2 _database_code_depnum_ccdc_archive 'CCDC 825577' #TrackingRef '- cif_updated.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C28 H18 N2 O8 Zn2' _chemical_formula_weight 641.18 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.4502(6) _cell_length_b 10.2325(8) _cell_length_c 17.6490(15) _cell_angle_alpha 85.944(7) _cell_angle_beta 82.190(7) _cell_angle_gamma 70.351(7) _cell_volume 1254.91(18) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 1958 _cell_measurement_theta_min 4.5831 _cell_measurement_theta_max 62.4590 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.697 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 648 _exptl_absorpt_coefficient_mu 2.851 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6279 _exptl_absorpt_correction_T_max 0.8476 _exptl_absorpt_process_details ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) (compiled Oct 25 2010,18:11:34) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'Enhance Ultra (Cu) X-ray Source' _diffrn_radiation_monochromator mirror _diffrn_measurement_device_type 'Xcalibur, Sapphire3, Gemini ultra' _diffrn_measurement_method '\w and \p scan' _diffrn_detector_area_resol_mean 16.0855 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 5399 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0644 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 4.59 _diffrn_reflns_theta_max 60.00 _reflns_number_total 5400 _reflns_number_gt 4343 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) (compiled Oct 25 2010,18:11:34) ; _computing_cell_refinement ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) (compiled Oct 25 2010,18:11:34) ; _computing_data_reduction ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) (compiled Oct 25 2010,18:11:34) ; _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^)+(0.1656P)^2^+0.1409P] 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 5400 _refine_ls_number_parameters 362 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.0891 _refine_ls_R_factor_gt 0.0759 _refine_ls_wR_factor_ref 0.2185 _refine_ls_wR_factor_gt 0.2073 _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_restrained_S_all 1.040 _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 Zn1 Zn 1.00338(13) 0.96134(9) 0.27550(5) 0.0233(3) Uani 1 1 d . . . Zn2 Zn 0.54110(14) 1.05949(10) 0.21138(5) 0.0238(3) Uani 1 1 d . . . O1 O 0.8162(7) 0.8835(5) 0.3437(3) 0.0316(12) Uani 1 1 d . . . O2 O 0.5295(8) 0.9433(7) 0.3010(3) 0.0410(14) Uani 1 1 d . . . O3 O 0.2480(8) 0.8023(6) 0.3276(3) 0.0349(13) Uani 1 1 d . . . O4 O 0.1078(7) 1.0170(5) 0.3664(3) 0.0306(12) Uani 1 1 d . . . O5 O 0.3222(8) 1.2278(6) 0.2251(3) 0.0348(13) Uani 1 1 d . . . O6 O 0.1558(7) 1.0962(5) 0.2037(3) 0.0231(11) Uani 1 1 d . . . O7 O -0.2329(7) 1.1100(5) 0.2263(3) 0.0262(11) Uani 1 1 d . . . O8 O -0.2689(9) 1.2547(6) 0.1252(3) 0.0419(15) Uani 1 1 d . . . N1 N 1.0769(8) 0.8233(6) 0.1857(3) 0.0229(12) Uani 1 1 d . . . N2 N 0.5926(9) 0.9318(6) 0.1236(3) 0.0255(13) Uani 1 1 d . . . C1 C 0.5463(10) 0.8590(7) 0.4259(4) 0.0218(14) Uani 1 1 d . . . C2 C 0.3576(10) 0.8663(7) 0.4359(4) 0.0240(15) Uani 1 1 d . . . C3 C 0.2724(12) 0.8383(8) 0.5078(4) 0.0305(17) Uani 1 1 d . . . H3 H 0.1410 0.8449 0.5148 0.037 Uiso 1 1 calc R . . C4 C 0.3791(12) 0.8009(8) 0.5686(4) 0.0330(18) Uani 1 1 d . . . H4 H 0.3201 0.7820 0.6174 0.040 Uiso 1 1 calc R . . C5 C 0.5699(12) 0.7906(8) 0.5598(4) 0.0340(18) Uani 1 1 d . . . H5 H 0.6419 0.7640 0.6021 0.041 Uiso 1 1 calc R . . C6 C 0.6573(11) 0.8195(8) 0.4884(5) 0.0318(17) Uani 1 1 d . . . H6 H 0.7888 0.8129 0.4817 0.038 Uiso 1 1 calc R . . C7 C 0.6403(11) 0.8968(7) 0.3513(4) 0.0258(16) Uani 1 1 d . . . C8 C 0.2327(10) 0.8985(8) 0.3722(4) 0.0275(16) Uani 1 1 d . . . C9 C -0.0121(11) 1.3153(7) 0.2583(4) 0.0275(17) Uani 1 1 d . . . C10 C -0.1907(11) 1.3277(7) 0.2380(4) 0.0250(16) Uani 1 1 d . . . C11 C -0.3554(12) 1.4400(8) 0.2641(4) 0.0313(17) Uani 1 1 d . . . H11 H -0.4759 1.4514 0.2474 0.038 Uiso 1 1 calc R . . C12 C -0.3399(13) 1.5320(8) 0.3137(5) 0.039(2) Uani 1 1 d . . . H12 H -0.4506 1.6060 0.3324 0.047 Uiso 1 1 calc R . . C13 C -0.1621(13) 1.5172(8) 0.3368(5) 0.0379(19) Uani 1 1 d . . . H13 H -0.1529 1.5795 0.3723 0.046 Uiso 1 1 calc R . . C14 C 0.0026(12) 1.4113(8) 0.3079(4) 0.0304(17) Uani 1 1 d . . . H14 H 0.1242 1.4045 0.3219 0.037 Uiso 1 1 calc R . . C15 C 0.1624(11) 1.2031(7) 0.2271(4) 0.0274(17) Uani 1 1 d . . . C16 C -0.2287(10) 1.2244(7) 0.1913(4) 0.0235(15) Uani 1 1 d . . . C17 C 0.5813(15) 0.8086(10) 0.1422(7) 0.060(3) Uani 1 1 d . . . H17 H 0.5178 0.7933 0.1907 0.072 Uiso 1 1 calc R . . C18 C 0.6620(18) 0.6979(10) 0.0911(7) 0.071(4) Uani 1 1 d . . . H18 H 0.6493 0.6098 0.1053 0.085 Uiso 1 1 calc R . . C19 C 0.7573(11) 0.7155(8) 0.0222(4) 0.0273(16) Uani 1 1 d . . . C20 C 0.754(2) 0.8482(10) 0.0030(5) 0.078(4) Uani 1 1 d . . . H20 H 0.8070 0.8684 -0.0466 0.093 Uiso 1 1 calc R . . C21 C 0.674(2) 0.9522(9) 0.0543(5) 0.071(4) Uani 1 1 d . . . H21 H 0.6778 1.0425 0.0396 0.086 Uiso 1 1 calc R . . C22 C 0.8995(11) 0.5971(7) -0.0226(4) 0.0277(16) Uani 1 1 d . . . H22 H 0.9071 0.6202 -0.0787 0.033 Uiso 1 1 calc R . . C23 C 1.1103(11) 0.5508(7) 0.0066(4) 0.0274(16) Uani 1 1 d . . . H23 H 1.2103 0.5509 -0.0374 0.033 Uiso 1 1 calc R . . C24 C 1.1270(12) 0.6329(8) 0.0712(5) 0.0335(18) Uani 1 1 d . . . C25 C 1.094(2) 0.6032(9) 0.1443(5) 0.083(5) Uani 1 1 d . . . H25 H 1.0879 0.5137 0.1595 0.099 Uiso 1 1 calc R . . C26 C 1.067(2) 0.6987(11) 0.1993(5) 0.077(4) Uani 1 1 d U . . H26 H 1.0402 0.6720 0.2511 0.092 Uiso 1 1 calc R . . C27 C 1.124(2) 0.8480(12) 0.1137(6) 0.078(4) Uani 1 1 d . . . H27 H 1.1413 0.9347 0.1001 0.093 Uiso 1 1 calc R . . C28 C 1.149(2) 0.7587(13) 0.0560(6) 0.087(5) Uani 1 1 d . . . H28 H 1.1834 0.7849 0.0048 0.105 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.0174(5) 0.0153(5) 0.0372(6) -0.0052(4) -0.0036(4) -0.0046(4) Zn2 0.0171(5) 0.0212(5) 0.0337(5) -0.0052(4) -0.0032(4) -0.0062(4) O1 0.010(3) 0.025(3) 0.053(3) 0.002(2) -0.005(2) 0.002(2) O2 0.025(3) 0.061(4) 0.043(3) 0.013(3) -0.013(2) -0.023(3) O3 0.029(3) 0.030(3) 0.045(3) -0.009(2) -0.013(2) -0.004(3) O4 0.022(3) 0.022(3) 0.050(3) -0.002(2) -0.007(2) -0.008(3) O5 0.022(3) 0.023(3) 0.060(4) -0.016(2) 0.003(3) -0.008(2) O6 0.012(2) 0.020(3) 0.037(3) -0.003(2) -0.0045(19) -0.005(2) O7 0.021(3) 0.014(2) 0.048(3) -0.004(2) -0.010(2) -0.008(2) O8 0.057(4) 0.040(4) 0.035(3) 0.003(2) -0.011(3) -0.024(3) N1 0.016(3) 0.015(3) 0.035(3) -0.002(2) -0.005(2) -0.001(2) N2 0.024(3) 0.012(3) 0.041(3) -0.011(2) -0.008(2) -0.003(3) C1 0.016(3) 0.008(3) 0.035(4) -0.006(3) -0.003(3) 0.006(3) C2 0.020(4) 0.016(4) 0.032(4) -0.006(3) 0.001(3) -0.002(3) C3 0.031(4) 0.030(4) 0.034(4) -0.004(3) -0.001(3) -0.014(4) C4 0.038(5) 0.023(4) 0.033(4) -0.003(3) 0.005(3) -0.006(4) C5 0.042(5) 0.020(4) 0.033(4) -0.002(3) -0.007(3) -0.001(4) C6 0.020(4) 0.019(4) 0.054(5) -0.007(3) -0.011(3) 0.000(3) C7 0.030(5) 0.005(3) 0.038(4) -0.004(3) -0.008(3) 0.003(3) C8 0.017(4) 0.030(5) 0.034(4) 0.004(3) 0.003(3) -0.010(3) C9 0.028(4) 0.012(4) 0.036(4) 0.001(3) 0.000(3) 0.000(3) C10 0.029(4) 0.014(4) 0.031(4) 0.000(3) 0.001(3) -0.008(3) C11 0.027(4) 0.018(4) 0.043(4) 0.000(3) 0.000(3) -0.002(3) C12 0.040(5) 0.012(4) 0.051(5) -0.009(3) 0.011(4) 0.004(3) C13 0.039(5) 0.018(4) 0.053(5) -0.017(3) 0.004(4) -0.005(4) C14 0.025(4) 0.015(4) 0.053(4) -0.007(3) -0.006(3) -0.007(3) C15 0.018(4) 0.014(4) 0.036(4) 0.009(3) 0.001(3) 0.009(3) C16 0.017(4) 0.018(4) 0.035(4) -0.005(3) -0.005(3) -0.003(3) C17 0.054(6) 0.032(5) 0.091(7) -0.025(5) 0.035(5) -0.024(5) C18 0.094(9) 0.022(5) 0.090(8) -0.033(5) 0.057(7) -0.030(6) C19 0.027(4) 0.015(4) 0.039(4) -0.007(3) -0.009(3) -0.003(3) C20 0.167(14) 0.025(5) 0.032(5) -0.007(4) 0.022(6) -0.032(6) C21 0.160(13) 0.017(4) 0.034(5) -0.006(3) 0.010(5) -0.032(6) C22 0.036(4) 0.019(4) 0.027(4) -0.003(3) -0.001(3) -0.008(3) C23 0.029(4) 0.018(4) 0.038(4) -0.009(3) -0.001(3) -0.010(3) C24 0.029(5) 0.018(4) 0.053(5) -0.012(3) -0.004(3) -0.005(3) C25 0.209(16) 0.016(5) 0.038(5) 0.007(4) -0.034(7) -0.050(7) C26 0.169(12) 0.044(6) 0.030(5) 0.002(4) -0.010(6) -0.053(7) C27 0.143(13) 0.060(7) 0.057(6) -0.033(5) 0.033(7) -0.079(8) C28 0.166(14) 0.077(9) 0.050(6) -0.031(6) 0.037(7) -0.095(10) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 O1 2.045(5) . ? Zn1 O4 2.066(5) 1_655 ? Zn1 N1 2.090(6) . ? Zn1 O7 2.144(5) 1_655 ? Zn1 O3 2.250(6) 1_655 ? Zn1 O6 2.284(5) 1_655 ? Zn1 C8 2.479(8) 1_655 ? Zn2 O2 1.921(5) . ? Zn2 O5 1.936(5) . ? Zn2 O7 1.973(5) 1_655 ? Zn2 N2 2.010(5) . ? O1 C7 1.260(9) . ? O2 C7 1.253(9) . ? O3 C8 1.270(9) . ? O3 Zn1 2.250(6) 1_455 ? O4 C8 1.263(9) . ? O4 Zn1 2.066(5) 1_455 ? O5 C15 1.293(10) . ? O6 C15 1.215(9) . ? O6 Zn1 2.284(5) 1_455 ? O7 C16 1.292(9) . ? O7 Zn2 1.973(5) 1_455 ? O7 Zn1 2.144(5) 1_455 ? O8 C16 1.237(9) . ? N1 C27 1.302(12) . ? N1 C26 1.304(11) . ? N2 C17 1.308(11) . ? N2 C21 1.327(12) . ? C1 C2 1.370(10) . ? C1 C6 1.423(10) . ? C1 C7 1.494(10) . ? C2 C3 1.395(10) . ? C2 C8 1.504(10) . ? C3 C4 1.379(11) . ? C3 H3 0.9500 . ? C4 C5 1.378(12) . ? C4 H4 0.9500 . ? C5 C6 1.397(11) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C8 Zn1 2.479(8) 1_455 ? C9 C10 1.387(11) . ? C9 C14 1.402(11) . ? C9 C15 1.484(10) . ? C10 C11 1.418(11) . ? C10 C16 1.505(10) . ? C11 C12 1.372(12) . ? C11 H11 0.9500 . ? C12 C13 1.395(13) . ? C12 H12 0.9500 . ? C13 C14 1.397(11) . ? C13 H13 0.9500 . ? C14 H14 0.9500 . ? C17 C18 1.412(13) . ? C17 H17 0.9500 . ? C18 C19 1.356(12) . ? C18 H18 0.9500 . ? C19 C20 1.368(12) . ? C19 C22 1.504(10) . ? C20 C21 1.366(13) . ? C20 H20 0.9500 . ? C21 H21 0.9500 . ? C22 C23 1.544(10) 2_765 ? C22 C23 1.625(11) . ? C22 H22 1.0000 . ? C23 C24 1.506(10) . ? C23 C22 1.544(10) 2_765 ? C23 H23 1.0000 . ? C24 C25 1.314(13) . ? C24 C28 1.356(13) . ? C25 C26 1.374(13) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? C27 C28 1.367(13) . ? C27 H27 0.9500 . ? C28 H28 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Zn1 O4 94.1(2) . 1_655 ? O1 Zn1 N1 99.0(2) . . ? O4 Zn1 N1 143.2(2) 1_655 . ? O1 Zn1 O7 89.8(2) . 1_655 ? O4 Zn1 O7 119.4(2) 1_655 1_655 ? N1 Zn1 O7 95.0(2) . 1_655 ? O1 Zn1 O3 89.2(2) . 1_655 ? O4 Zn1 O3 61.3(2) 1_655 1_655 ? N1 Zn1 O3 84.6(2) . 1_655 ? O7 Zn1 O3 178.83(19) 1_655 1_655 ? O1 Zn1 O6 166.66(19) . 1_655 ? O4 Zn1 O6 84.72(18) 1_655 1_655 ? N1 Zn1 O6 89.6(2) . 1_655 ? O7 Zn1 O6 79.27(18) 1_655 1_655 ? O3 Zn1 O6 101.81(19) 1_655 1_655 ? O1 Zn1 C8 91.9(2) . 1_655 ? O4 Zn1 C8 30.6(2) 1_655 1_655 ? N1 Zn1 C8 114.3(2) . 1_655 ? O7 Zn1 C8 150.0(2) 1_655 1_655 ? O3 Zn1 C8 30.7(2) 1_655 1_655 ? O6 Zn1 C8 93.7(2) 1_655 1_655 ? O2 Zn2 O5 107.2(3) . . ? O2 Zn2 O7 99.7(2) . 1_655 ? O5 Zn2 O7 106.1(2) . 1_655 ? O2 Zn2 N2 104.4(3) . . ? O5 Zn2 N2 123.9(2) . . ? O7 Zn2 N2 112.7(2) 1_655 . ? C7 O1 Zn1 138.6(5) . . ? C7 O2 Zn2 132.3(5) . . ? C8 O3 Zn1 84.7(4) . 1_455 ? C8 O4 Zn1 93.1(5) . 1_455 ? C15 O5 Zn2 111.5(4) . . ? C15 O6 Zn1 122.2(4) . 1_455 ? C16 O7 Zn2 113.7(4) . 1_455 ? C16 O7 Zn1 125.0(4) . 1_455 ? Zn2 O7 Zn1 120.0(2) 1_455 1_455 ? C27 N1 C26 113.1(7) . . ? C27 N1 Zn1 127.6(6) . . ? C26 N1 Zn1 119.3(5) . . ? C17 N2 C21 118.3(7) . . ? C17 N2 Zn2 115.4(6) . . ? C21 N2 Zn2 124.6(6) . . ? C2 C1 C6 120.0(7) . . ? C2 C1 C7 122.1(6) . . ? C6 C1 C7 117.8(7) . . ? C1 C2 C3 120.2(7) . . ? C1 C2 C8 123.8(6) . . ? C3 C2 C8 116.0(7) . . ? C4 C3 C2 120.0(8) . . ? C4 C3 H3 120.0 . . ? C2 C3 H3 120.0 . . ? C5 C4 C3 121.0(7) . . ? C5 C4 H4 119.5 . . ? C3 C4 H4 119.5 . . ? C4 C5 C6 119.9(7) . . ? C4 C5 H5 120.1 . . ? C6 C5 H5 120.1 . . ? C5 C6 C1 119.0(7) . . ? C5 C6 H6 120.5 . . ? C1 C6 H6 120.5 . . ? O2 C7 O1 125.5(7) . . ? O2 C7 C1 114.4(7) . . ? O1 C7 C1 120.1(6) . . ? O4 C8 O3 121.0(7) . . ? O4 C8 C2 120.2(7) . . ? O3 C8 C2 118.7(7) . . ? O4 C8 Zn1 56.3(4) . 1_455 ? O3 C8 Zn1 64.6(4) . 1_455 ? C2 C8 Zn1 175.1(5) . 1_455 ? C10 C9 C14 119.2(7) . . ? C10 C9 C15 120.6(7) . . ? C14 C9 C15 120.1(8) . . ? C9 C10 C11 120.5(7) . . ? C9 C10 C16 124.4(7) . . ? C11 C10 C16 115.0(7) . . ? C12 C11 C10 119.7(8) . . ? C12 C11 H11 120.2 . . ? C10 C11 H11 120.2 . . ? C11 C12 C13 120.1(7) . . ? C11 C12 H12 119.9 . . ? C13 C12 H12 119.9 . . ? C12 C13 C14 120.5(7) . . ? C12 C13 H13 119.8 . . ? C14 C13 H13 119.8 . . ? C13 C14 C9 119.9(8) . . ? C13 C14 H14 120.1 . . ? C9 C14 H14 120.1 . . ? O6 C15 O5 122.1(6) . . ? O6 C15 C9 122.4(7) . . ? O5 C15 C9 115.5(7) . . ? O8 C16 O7 123.0(6) . . ? O8 C16 C10 120.5(6) . . ? O7 C16 C10 116.3(6) . . ? N2 C17 C18 121.0(9) . . ? N2 C17 H17 119.5 . . ? C18 C17 H17 119.5 . . ? C19 C18 C17 121.0(8) . . ? C19 C18 H18 119.5 . . ? C17 C18 H18 119.5 . . ? C18 C19 C20 115.9(8) . . ? C18 C19 C22 123.1(7) . . ? C20 C19 C22 119.2(8) . . ? C21 C20 C19 121.0(8) . . ? C21 C20 H20 119.5 . . ? C19 C20 H20 119.5 . . ? N2 C21 C20 122.5(8) . . ? N2 C21 H21 118.7 . . ? C20 C21 H21 118.7 . . ? C19 C22 C23 119.2(6) . 2_765 ? C19 C22 C23 111.9(6) . . ? C23 C22 C23 91.1(6) 2_765 . ? C19 C22 H22 111.1 . . ? C23 C22 H22 111.1 2_765 . ? C23 C22 H22 111.1 . . ? C24 C23 C22 119.7(6) . 2_765 ? C24 C23 C22 115.5(6) . . ? C22 C23 C22 88.9(6) 2_765 . ? C24 C23 H23 110.3 . . ? C22 C23 H23 110.3 2_765 . ? C22 C23 H23 110.3 . . ? C25 C24 C28 114.6(8) . . ? C25 C24 C23 125.1(8) . . ? C28 C24 C23 119.5(8) . . ? C24 C25 C26 121.5(8) . . ? C24 C25 H25 119.2 . . ? C26 C25 H25 119.2 . . ? N1 C26 C25 124.9(8) . . ? N1 C26 H26 117.6 . . ? C25 C26 H26 117.6 . . ? N1 C27 C28 125.0(9) . . ? N1 C27 H27 117.5 . . ? C28 C27 H27 117.5 . . ? C24 C28 C27 120.6(9) . . ? C24 C28 H28 119.7 . . ? C27 C28 H28 119.7 . . ? 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 O4 Zn1 O1 C7 127.7(7) 1_655 . . . ? N1 Zn1 O1 C7 -86.8(7) . . . . ? O7 Zn1 O1 C7 8.2(7) 1_655 . . . ? O3 Zn1 O1 C7 -171.2(7) 1_655 . . . ? O6 Zn1 O1 C7 43.2(13) 1_655 . . . ? C8 Zn1 O1 C7 158.2(7) 1_655 . . . ? O5 Zn2 O2 C7 -117.7(7) . . . . ? O7 Zn2 O2 C7 -7.3(8) 1_655 . . . ? N2 Zn2 O2 C7 109.3(7) . . . . ? O2 Zn2 O5 C15 -65.3(5) . . . . ? O7 Zn2 O5 C15 -171.1(5) 1_655 . . . ? N2 Zn2 O5 C15 56.2(6) . . . . ? O1 Zn1 N1 C27 148.8(10) . . . . ? O4 Zn1 N1 C27 -101.7(10) 1_655 . . . ? O7 Zn1 N1 C27 58.2(10) 1_655 . . . ? O3 Zn1 N1 C27 -122.9(10) 1_655 . . . ? O6 Zn1 N1 C27 -21.0(10) 1_655 . . . ? C8 Zn1 N1 C27 -115.0(10) 1_655 . . . ? O1 Zn1 N1 C26 -27.1(9) . . . . ? O4 Zn1 N1 C26 82.4(9) 1_655 . . . ? O7 Zn1 N1 C26 -117.7(9) 1_655 . . . ? O3 Zn1 N1 C26 61.2(9) 1_655 . . . ? O6 Zn1 N1 C26 163.1(9) 1_655 . . . ? C8 Zn1 N1 C26 69.1(9) 1_655 . . . ? O2 Zn2 N2 C17 9.0(7) . . . . ? O5 Zn2 N2 C17 -113.7(7) . . . . ? O7 Zn2 N2 C17 116.2(7) 1_655 . . . ? O2 Zn2 N2 C21 -156.0(9) . . . . ? O5 Zn2 N2 C21 81.3(9) . . . . ? O7 Zn2 N2 C21 -48.8(9) 1_655 . . . ? C6 C1 C2 C3 1.5(10) . . . . ? C7 C1 C2 C3 -176.0(6) . . . . ? C6 C1 C2 C8 -176.2(6) . . . . ? C7 C1 C2 C8 6.4(10) . . . . ? C1 C2 C3 C4 -1.1(11) . . . . ? C8 C2 C3 C4 176.8(7) . . . . ? C2 C3 C4 C5 0.0(12) . . . . ? C3 C4 C5 C6 0.6(12) . . . . ? C4 C5 C6 C1 -0.1(11) . . . . ? C2 C1 C6 C5 -0.9(10) . . . . ? C7 C1 C6 C5 176.7(6) . . . . ? Zn2 O2 C7 O1 -21.7(12) . . . . ? Zn2 O2 C7 C1 156.8(5) . . . . ? Zn1 O1 C7 O2 20.7(12) . . . . ? Zn1 O1 C7 C1 -157.7(5) . . . . ? C2 C1 C7 O2 4.1(9) . . . . ? C6 C1 C7 O2 -173.4(7) . . . . ? C2 C1 C7 O1 -177.2(6) . . . . ? C6 C1 C7 O1 5.2(9) . . . . ? Zn1 O4 C8 O3 0.0(7) 1_455 . . . ? Zn1 O4 C8 C2 -176.0(6) 1_455 . . . ? Zn1 O3 C8 O4 0.0(6) 1_455 . . . ? Zn1 O3 C8 C2 176.0(6) 1_455 . . . ? C1 C2 C8 O4 -104.5(8) . . . . ? C3 C2 C8 O4 77.7(9) . . . . ? C1 C2 C8 O3 79.4(9) . . . . ? C3 C2 C8 O3 -98.4(8) . . . . ? C1 C2 C8 Zn1 -148(6) . . . 1_455 ? C3 C2 C8 Zn1 34(7) . . . 1_455 ? C14 C9 C10 C11 3.0(10) . . . . ? C15 C9 C10 C11 -176.1(6) . . . . ? C14 C9 C10 C16 -174.1(7) . . . . ? C15 C9 C10 C16 6.8(11) . . . . ? C9 C10 C11 C12 -4.1(11) . . . . ? C16 C10 C11 C12 173.2(7) . . . . ? C10 C11 C12 C13 1.6(11) . . . . ? C11 C12 C13 C14 1.9(12) . . . . ? C12 C13 C14 C9 -3.0(12) . . . . ? C10 C9 C14 C13 0.6(11) . . . . ? C15 C9 C14 C13 179.6(7) . . . . ? Zn1 O6 C15 O5 128.6(6) 1_455 . . . ? Zn1 O6 C15 C9 -52.7(8) 1_455 . . . ? Zn2 O5 C15 O6 -17.4(9) . . . . ? Zn2 O5 C15 C9 163.8(5) . . . . ? C10 C9 C15 O6 -23.3(11) . . . . ? C14 C9 C15 O6 157.6(7) . . . . ? C10 C9 C15 O5 155.4(7) . . . . ? C14 C9 C15 O5 -23.7(10) . . . . ? Zn2 O7 C16 O8 -42.9(9) 1_455 . . . ? Zn1 O7 C16 O8 124.0(7) 1_455 . . . ? Zn2 O7 C16 C10 131.2(5) 1_455 . . . ? Zn1 O7 C16 C10 -61.9(8) 1_455 . . . ? C9 C10 C16 O8 -110.1(9) . . . . ? C11 C10 C16 O8 72.7(9) . . . . ? C9 C10 C16 O7 75.6(9) . . . . ? C11 C10 C16 O7 -101.6(8) . . . . ? C21 N2 C17 C18 3.0(17) . . . . ? Zn2 N2 C17 C18 -163.0(10) . . . . ? N2 C17 C18 C19 1(2) . . . . ? C17 C18 C19 C20 -5.9(18) . . . . ? C17 C18 C19 C22 158.9(11) . . . . ? C18 C19 C20 C21 6(2) . . . . ? C22 C19 C20 C21 -159.2(13) . . . . ? C17 N2 C21 C20 -3(2) . . . . ? Zn2 N2 C21 C20 161.8(11) . . . . ? C19 C20 C21 N2 -2(2) . . . . ? C18 C19 C22 C23 22.0(13) . . . 2_765 ? C20 C19 C22 C23 -173.7(9) . . . 2_765 ? C18 C19 C22 C23 -82.4(11) . . . . ? C20 C19 C22 C23 82.0(10) . . . . ? C19 C22 C23 C24 -0.5(9) . . . . ? C23 C22 C23 C24 -122.7(8) 2_765 . . . ? C19 C22 C23 C22 122.2(7) . . . 2_765 ? C23 C22 C23 C22 0.0 2_765 . . 2_765 ? C22 C23 C24 C25 -15.3(14) 2_765 . . . ? C22 C23 C24 C25 89.0(12) . . . . ? C22 C23 C24 C28 175.3(10) 2_765 . . . ? C22 C23 C24 C28 -80.3(12) . . . . ? C28 C24 C25 C26 6(2) . . . . ? C23 C24 C25 C26 -164.3(12) . . . . ? C27 N1 C26 C25 -3(2) . . . . ? Zn1 N1 C26 C25 173.4(12) . . . . ? C24 C25 C26 N1 -2(3) . . . . ? C26 N1 C27 C28 4(2) . . . . ? Zn1 N1 C27 C28 -172.2(12) . . . . ? C25 C24 C28 C27 -5(2) . . . . ? C23 C24 C28 C27 165.8(13) . . . . ? N1 C27 C28 C24 0(3) . . . . ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 60.00 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 2.060 _refine_diff_density_min -0.971 _refine_diff_density_rms 0.181 #_eof #End of Crystallographic Information File