# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2012 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_compound1 _database_code_depnum_ccdc_archive 'CCDC 871661' #TrackingRef 'web_deposit_cif_file_0_BaoLi_1331785868.all.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C50 H50 Cl8 N8 O9 Zn4' _chemical_formula_weight 1452.04 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' Na Na 0.0362 0.0249 '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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 29.496(6) _cell_length_b 15.646(3) _cell_length_c 16.185(3) _cell_angle_alpha 90.00 _cell_angle_beta 123.28(3) _cell_angle_gamma 90.00 _cell_volume 6244(2) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description needle _exptl_crystal_colour colorless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.542 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2928 _exptl_absorpt_coefficient_mu 1.917 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.6458 _exptl_absorpt_correction_T_max 0.7620 _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET) (compiled Apr 27 2007,17:53:11) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Gemini S Ultra' _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 23887 _diffrn_reflns_av_R_equivalents 0.0912 _diffrn_reflns_av_sigmaI/netI 0.0995 _diffrn_reflns_limit_h_min -35 _diffrn_reflns_limit_h_max 34 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.95 _diffrn_reflns_theta_max 25.00 _reflns_number_total 5389 _reflns_number_gt 2327 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlis CCD, Oxford Diffraction Ltd.' _computing_cell_refinement 'CrysAlis RED, Oxford Diffraction Ltd.' _computing_data_reduction 'CrysAlis RED, Oxford Diffraction Ltd.' _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^)+(0.1401P)^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 SHELXL _refine_ls_extinction_coef 0.0015(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 5389 _refine_ls_number_parameters 358 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1843 _refine_ls_R_factor_gt 0.0921 _refine_ls_wR_factor_ref 0.2801 _refine_ls_wR_factor_gt 0.2298 _refine_ls_goodness_of_fit_ref 1.020 _refine_ls_restrained_S_all 1.020 _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 0.16337(4) 0.53555(8) 0.24394(8) 0.0937(5) Uani 1 1 d . . . Zn2 Zn -0.13561(6) 0.87893(11) 0.55389(11) 0.1349(7) Uani 1 1 d . . . Cl1 Cl 0.22608(11) 0.4900(2) 0.2209(2) 0.1175(10) Uani 1 1 d . . . Cl4 Cl -0.07858(17) 0.8301(4) 0.7072(3) 0.219(3) Uani 1 1 d . . . N4 N -0.0978(3) 0.5669(5) 0.3987(5) 0.085(2) Uani 1 1 d . . . O3 O 0.1891(3) 0.7352(4) 0.7244(5) 0.0959(19) Uani 1 1 d . . . O1 O 0.1541(3) 0.7726(5) 0.4817(6) 0.124(3) Uani 1 1 d . . . C20 C -0.0073(4) 0.6201(6) 0.5028(7) 0.089(3) Uani 1 1 d . . . C21 C -0.0088(4) 0.6084(6) 0.5851(7) 0.093(3) Uani 1 1 d . . . H21A H 0.0210 0.6221 0.6475 0.112 Uiso 1 1 calc R . . N3 N 0.3082(3) 0.7146(6) 0.9727(6) 0.099(3) Uani 1 1 d . . . C15 C 0.2319(4) 0.8398(7) 0.8592(7) 0.091(3) Uani 1 1 d . . . H15A H 0.2075 0.8830 0.8222 0.109 Uiso 1 1 calc R . . C6 C 0.1307(4) 0.7087(8) 0.5088(7) 0.106(3) Uani 1 1 d . . . H6A H 0.1581 0.6678 0.5532 0.127 Uiso 1 1 calc R . . H6B H 0.1027 0.6783 0.4506 0.127 Uiso 1 1 calc R . . N1 N 0.1805(4) 0.6480(7) 0.3139(6) 0.111(3) Uani 1 1 d . . . C14 C 0.2280(4) 0.7584(8) 0.8200(8) 0.097(3) Uani 1 1 d . . . C18 C 0.1513(4) 0.7985(7) 0.6599(7) 0.104(3) Uani 1 1 d . . . H18A H 0.1697 0.8417 0.6457 0.125 Uiso 1 1 calc R . . H18B H 0.1348 0.8262 0.6908 0.125 Uiso 1 1 calc R . . C13 C 0.2660(5) 0.6988(7) 0.8789(9) 0.097(3) Uani 1 1 d . . . H13A H 0.2629 0.6444 0.8532 0.116 Uiso 1 1 calc R . . O4 O 0.0357(3) 0.6513(6) 0.5017(5) 0.129(3) Uani 1 1 d . . . C22 C -0.0536(4) 0.5771(8) 0.5736(8) 0.115(4) Uani 1 1 d . . . H22A H -0.0550 0.5673 0.6288 0.138 Uiso 1 1 calc R . . C19 C -0.0524(4) 0.5980(6) 0.4123(7) 0.089(3) Uani 1 1 d . . . H19A H -0.0509 0.6055 0.3568 0.106 Uiso 1 1 calc R . . O2 O 0.0363(3) 0.8418(7) 0.5419(6) 0.154(3) Uani 1 1 d . . . C23 C -0.0979(4) 0.5590(7) 0.4813(8) 0.100(3) Uani 1 1 d . . . H23A H -0.1294 0.5403 0.4755 0.120 Uiso 1 1 calc R . . C16 C 0.2746(5) 0.8522(8) 0.9565(9) 0.106(3) Uani 1 1 d . . . H16A H 0.2778 0.9052 0.9854 0.127 Uiso 1 1 calc R . . C5 C 0.2023(5) 0.7060(11) 0.2946(9) 0.129(4) Uani 1 1 d . . . H5A H 0.2132 0.6938 0.2516 0.155 Uiso 1 1 calc R . . C7 C -0.0443(5) 0.8650(8) 0.5316(9) 0.116(4) Uani 1 1 d . . . H7A H -0.0278 0.8380 0.5927 0.139 Uiso 1 1 calc R . . C8 C -0.0165(5) 0.8733(8) 0.4854(9) 0.121(4) Uani 1 1 d . . . C2 C 0.1694(5) 0.7489(10) 0.4188(10) 0.130(4) Uani 1 1 d . . . C24 C 0.0827(4) 0.6833(8) 0.5931(7) 0.116(4) Uani 1 1 d . . . H24A H 0.1091 0.6381 0.6282 0.140 Uiso 1 1 calc R . . H24B H 0.0723 0.7067 0.6358 0.140 Uiso 1 1 calc R . . C10 C -0.0907(6) 0.9474(8) 0.3525(10) 0.129(4) Uani 1 1 d . . . H10A H -0.1076 0.9752 0.2918 0.154 Uiso 1 1 calc R . . C17 C 0.3124(5) 0.7898(10) 1.0129(8) 0.106(4) Uani 1 1 d . . . H17A H 0.3403 0.8007 1.0780 0.127 Uiso 1 1 calc R . . C3 C 0.1942(5) 0.8090(8) 0.3916(10) 0.131(4) Uani 1 1 d . . . H3A H 0.1986 0.8647 0.4147 0.157 Uiso 1 1 calc R . . C12 C 0.0631(5) 0.8191(9) 0.4927(9) 0.118(4) Uani 1 1 d . . . H12A H 0.0800 0.8689 0.4848 0.142 Uiso 1 1 calc R . . H12B H 0.0375 0.7949 0.4281 0.142 Uiso 1 1 calc R . . N2 N -0.0936(5) 0.8950(7) 0.4893(7) 0.120(3) Uani 1 1 d . . . C1 C 0.1630(4) 0.6689(9) 0.3756(8) 0.112(3) Uani 1 1 d . . . H1A H 0.1458 0.6265 0.3889 0.134 Uiso 1 1 calc R . . C4 C 0.2116(5) 0.7896(9) 0.3348(10) 0.124(4) Uani 1 1 d . . . H4A H 0.2297 0.8300 0.3211 0.148 Uiso 1 1 calc R . . C25 C 0.1059(4) 0.7529(8) 0.5604(7) 0.110(4) Uani 1 1 d . . . C11 C -0.1167(6) 0.9363(9) 0.4003(11) 0.136(4) Uani 1 1 d . . . H11A H -0.1517 0.9576 0.3710 0.164 Uiso 1 1 calc R . . C9 C -0.0373(5) 0.9156(8) 0.3980(9) 0.120(4) Uani 1 1 d . . . H9A H -0.0173 0.9230 0.3698 0.145 Uiso 1 1 calc R . . Cl2 Cl 0.12796(10) 0.45958(19) 0.31106(19) 0.1106(10) Uani 1 1 d . . . Cl3 Cl -0.1768(3) 1.0012(3) 0.5340(5) 0.252(3) Uani 1 1 d . . . O1W O 0.0000 1.0003(14) 0.2500 0.226(8) Uani 1 2 d S . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.0784(7) 0.1116(10) 0.0912(8) 0.0205(6) 0.0467(6) 0.0125(6) Zn2 0.1360(12) 0.1717(16) 0.1140(11) -0.0073(9) 0.0793(10) -0.0072(10) Cl1 0.1041(17) 0.121(2) 0.144(2) 0.0515(18) 0.0793(18) 0.0375(16) Cl4 0.150(3) 0.390(8) 0.100(2) 0.026(3) 0.058(2) -0.073(4) N4 0.085(5) 0.095(6) 0.088(5) -0.010(4) 0.056(4) -0.011(4) O3 0.091(4) 0.103(5) 0.092(5) -0.028(4) 0.049(4) -0.038(4) O1 0.135(6) 0.139(7) 0.151(7) -0.035(5) 0.112(6) -0.046(5) C20 0.095(6) 0.101(7) 0.083(6) -0.020(5) 0.057(6) -0.019(5) C21 0.084(6) 0.097(7) 0.087(6) -0.011(5) 0.040(5) -0.018(5) N3 0.081(5) 0.128(8) 0.088(6) -0.026(5) 0.046(5) -0.041(5) C15 0.087(6) 0.112(9) 0.084(6) -0.027(6) 0.054(6) -0.042(6) C6 0.086(6) 0.138(10) 0.097(7) -0.028(6) 0.053(6) -0.032(6) N1 0.107(6) 0.135(8) 0.101(6) 0.010(5) 0.064(5) -0.013(6) C14 0.096(7) 0.107(9) 0.101(8) -0.027(7) 0.063(7) -0.052(7) C18 0.100(7) 0.111(9) 0.095(7) -0.020(6) 0.050(6) -0.034(6) C13 0.108(7) 0.093(8) 0.114(8) -0.020(7) 0.076(7) -0.031(7) O4 0.096(4) 0.201(8) 0.097(5) -0.057(5) 0.057(4) -0.064(5) C22 0.102(7) 0.167(11) 0.090(7) -0.001(7) 0.062(7) -0.027(7) C19 0.089(6) 0.098(7) 0.082(6) -0.025(5) 0.049(5) -0.024(5) O2 0.109(6) 0.255(11) 0.092(5) -0.035(6) 0.050(5) -0.018(7) C23 0.087(6) 0.119(9) 0.103(8) -0.016(6) 0.058(6) -0.029(6) C16 0.111(8) 0.102(9) 0.123(9) -0.025(7) 0.076(8) -0.045(7) C5 0.123(9) 0.170(14) 0.119(9) -0.008(9) 0.082(8) -0.043(9) C7 0.112(9) 0.141(10) 0.105(8) -0.005(7) 0.067(8) 0.002(8) C8 0.105(8) 0.129(10) 0.094(8) -0.030(8) 0.032(8) -0.005(7) C2 0.129(9) 0.135(12) 0.121(9) -0.012(9) 0.066(8) -0.057(9) C24 0.104(7) 0.154(10) 0.093(7) -0.046(6) 0.056(6) -0.071(7) C10 0.146(11) 0.131(11) 0.126(9) 0.014(8) 0.086(9) 0.012(9) C17 0.107(8) 0.130(11) 0.096(7) -0.036(8) 0.064(7) -0.060(8) C3 0.140(10) 0.124(11) 0.142(10) -0.038(8) 0.086(9) -0.055(8) C12 0.114(8) 0.150(11) 0.111(8) -0.021(8) 0.075(8) -0.025(8) N2 0.127(7) 0.131(8) 0.095(6) 0.010(6) 0.056(6) 0.008(6) C1 0.097(7) 0.140(11) 0.105(8) 0.006(7) 0.059(7) -0.012(7) C4 0.139(9) 0.128(11) 0.141(10) -0.011(8) 0.101(9) -0.033(8) C25 0.095(7) 0.144(10) 0.087(7) -0.034(7) 0.048(6) -0.046(7) C11 0.140(10) 0.151(12) 0.142(11) 0.026(9) 0.093(10) 0.043(9) C9 0.124(9) 0.129(10) 0.110(9) 0.009(7) 0.065(8) 0.004(8) Cl2 0.0956(16) 0.142(3) 0.0990(18) 0.0292(16) 0.0561(15) 0.0108(15) Cl3 0.395(9) 0.134(4) 0.403(9) -0.045(4) 0.331(8) -0.002(4) O1W 0.27(2) 0.28(2) 0.234(18) 0.000 0.203(17) 0.000 _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 N1 2.001(10) . ? Zn1 N4 2.100(7) 2 ? Zn1 Cl1 2.197(3) . ? Zn1 Cl2 2.220(3) . ? Zn2 N2 2.027(10) . ? Zn2 N3 2.055(9) 8_465 ? Zn2 Cl3 2.193(6) . ? Zn2 Cl4 2.234(4) . ? N4 C19 1.322(10) . ? N4 C23 1.345(12) . ? N4 Zn1 2.100(7) 2 ? O3 C14 1.376(11) . ? O3 C18 1.428(12) . ? O1 C2 1.370(15) . ? O1 C6 1.417(12) . ? C20 C21 1.368(13) . ? C20 O4 1.368(11) . ? C20 C19 1.378(12) . ? C21 C22 1.324(13) . ? C21 H21A 0.9300 . ? N3 C17 1.317(14) . ? N3 C13 1.357(12) . ? N3 Zn2 2.055(9) 8_566 ? C15 C16 1.388(13) . ? C15 C14 1.398(14) . ? C15 H15A 0.9300 . ? C6 C25 1.541(14) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? N1 C5 1.248(13) . ? N1 C1 1.391(13) . ? C14 C13 1.365(14) . ? C18 C25 1.590(12) . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C13 H13A 0.9300 . ? O4 C24 1.453(10) . ? C22 C23 1.370(13) . ? C22 H22A 0.9300 . ? C19 H19A 0.9300 . ? O2 C8 1.394(14) . ? O2 C12 1.439(13) . ? C23 H23A 0.9300 . ? C16 C17 1.384(15) . ? C16 H16A 0.9300 . ? C5 C4 1.420(17) . ? C5 H5A 0.9300 . ? C7 N2 1.310(13) . ? C7 C8 1.385(16) . ? C7 H7A 0.9300 . ? C8 C9 1.364(16) . ? C2 C1 1.395(16) . ? C2 C3 1.405(16) . ? C24 C25 1.527(14) . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? C10 C11 1.366(16) . ? C10 C9 1.414(16) . ? C10 H10A 0.9300 . ? C17 H17A 0.9300 . ? C3 C4 1.308(15) . ? C3 H3A 0.9300 . ? C12 C25 1.534(16) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? N2 C11 1.371(15) . ? C1 H1A 0.9300 . ? C4 H4A 0.9300 . ? C11 H11A 0.9300 . ? C9 H9A 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 N1 Zn1 N4 102.1(3) . 2 ? N1 Zn1 Cl1 114.0(3) . . ? N4 Zn1 Cl1 104.1(2) 2 . ? N1 Zn1 Cl2 103.6(3) . . ? N4 Zn1 Cl2 105.4(2) 2 . ? Cl1 Zn1 Cl2 125.12(12) . . ? N2 Zn2 N3 105.4(4) . 8_465 ? N2 Zn2 Cl3 105.2(3) . . ? N3 Zn2 Cl3 109.9(3) 8_465 . ? N2 Zn2 Cl4 108.3(3) . . ? N3 Zn2 Cl4 108.6(3) 8_465 . ? Cl3 Zn2 Cl4 118.7(3) . . ? C19 N4 C23 115.0(8) . . ? C19 N4 Zn1 120.4(6) . 2 ? C23 N4 Zn1 124.6(6) . 2 ? C14 O3 C18 118.3(8) . . ? C2 O1 C6 117.0(9) . . ? C21 C20 O4 125.8(9) . . ? C21 C20 C19 118.2(9) . . ? O4 C20 C19 115.9(8) . . ? C22 C21 C20 118.4(9) . . ? C22 C21 H21A 120.8 . . ? C20 C21 H21A 120.8 . . ? C17 N3 C13 119.7(10) . . ? C17 N3 Zn2 119.7(8) . 8_566 ? C13 N3 Zn2 120.6(8) . 8_566 ? C16 C15 C14 116.2(11) . . ? C16 C15 H15A 121.9 . . ? C14 C15 H15A 121.9 . . ? O1 C6 C25 107.9(9) . . ? O1 C6 H6A 110.1 . . ? C25 C6 H6A 110.1 . . ? O1 C6 H6B 110.1 . . ? C25 C6 H6B 110.1 . . ? H6A C6 H6B 108.4 . . ? C5 N1 C1 117.0(12) . . ? C5 N1 Zn1 120.1(10) . . ? C1 N1 Zn1 122.3(9) . . ? C13 C14 O3 117.6(11) . . ? C13 C14 C15 118.2(10) . . ? O3 C14 C15 124.1(12) . . ? O3 C18 C25 108.3(9) . . ? O3 C18 H18A 110.0 . . ? C25 C18 H18A 110.0 . . ? O3 C18 H18B 110.0 . . ? C25 C18 H18B 110.0 . . ? H18A C18 H18B 108.4 . . ? N3 C13 C14 123.7(10) . . ? N3 C13 H13A 118.1 . . ? C14 C13 H13A 118.1 . . ? C20 O4 C24 119.0(7) . . ? C21 C22 C23 120.7(10) . . ? C21 C22 H22A 119.7 . . ? C23 C22 H22A 119.7 . . ? N4 C19 C20 124.6(9) . . ? N4 C19 H19A 117.7 . . ? C20 C19 H19A 117.7 . . ? C8 O2 C12 118.7(10) . . ? N4 C23 C22 123.0(9) . . ? N4 C23 H23A 118.5 . . ? C22 C23 H23A 118.5 . . ? C17 C16 C15 123.3(11) . . ? C17 C16 H16A 118.3 . . ? C15 C16 H16A 118.3 . . ? N1 C5 C4 123.4(12) . . ? N1 C5 H5A 118.3 . . ? C4 C5 H5A 118.3 . . ? N2 C7 C8 120.1(12) . . ? N2 C7 H7A 120.0 . . ? C8 C7 H7A 120.0 . . ? C9 C8 C7 123.0(12) . . ? C9 C8 O2 123.7(14) . . ? C7 C8 O2 113.0(12) . . ? O1 C2 C1 127.4(11) . . ? O1 C2 C3 119.5(13) . . ? C1 C2 C3 113.1(13) . . ? O4 C24 C25 104.6(8) . . ? O4 C24 H24A 110.8 . . ? C25 C24 H24A 110.8 . . ? O4 C24 H24B 110.8 . . ? C25 C24 H24B 110.8 . . ? H24A C24 H24B 108.9 . . ? C11 C10 C9 118.1(12) . . ? C11 C10 H10A 120.9 . . ? C9 C10 H10A 120.9 . . ? N3 C17 C16 118.8(10) . . ? N3 C17 H17A 120.6 . . ? C16 C17 H17A 120.6 . . ? C4 C3 C2 122.5(13) . . ? C4 C3 H3A 118.7 . . ? C2 C3 H3A 118.7 . . ? O2 C12 C25 105.0(10) . . ? O2 C12 H12A 110.7 . . ? C25 C12 H12A 110.7 . . ? O2 C12 H12B 110.7 . . ? C25 C12 H12B 110.7 . . ? H12A C12 H12B 108.8 . . ? C7 N2 C11 119.0(11) . . ? C7 N2 Zn2 120.3(8) . . ? C11 N2 Zn2 120.6(9) . . ? N1 C1 C2 124.8(11) . . ? N1 C1 H1A 117.6 . . ? C2 C1 H1A 117.6 . . ? C3 C4 C5 119.0(12) . . ? C3 C4 H4A 120.5 . . ? C5 C4 H4A 120.5 . . ? C24 C25 C12 112.2(9) . . ? C24 C25 C6 107.6(10) . . ? C12 C25 C6 111.5(9) . . ? C24 C25 C18 104.9(8) . . ? C12 C25 C18 109.0(10) . . ? C6 C25 C18 111.4(8) . . ? C10 C11 N2 123.1(12) . . ? C10 C11 H11A 118.4 . . ? N2 C11 H11A 118.4 . . ? C8 C9 C10 116.6(13) . . ? C8 C9 H9A 121.7 . . ? C10 C9 H9A 121.7 . . ? 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 C20 C21 C22 -179.7(11) . . . . ? C19 C20 C21 C22 -0.5(15) . . . . ? C2 O1 C6 C25 -168.2(9) . . . . ? N4 Zn1 N1 C5 -72.1(10) 2 . . . ? Cl1 Zn1 N1 C5 39.5(10) . . . . ? Cl2 Zn1 N1 C5 178.5(9) . . . . ? N4 Zn1 N1 C1 99.8(8) 2 . . . ? Cl1 Zn1 N1 C1 -148.6(7) . . . . ? Cl2 Zn1 N1 C1 -9.6(8) . . . . ? C18 O3 C14 C13 -175.7(8) . . . . ? C18 O3 C14 C15 2.0(12) . . . . ? C16 C15 C14 C13 -0.9(13) . . . . ? C16 C15 C14 O3 -178.6(8) . . . . ? C14 O3 C18 C25 -171.7(7) . . . . ? C17 N3 C13 C14 3.2(14) . . . . ? Zn2 N3 C13 C14 -178.4(7) 8_566 . . . ? O3 C14 C13 N3 176.4(7) . . . . ? C15 C14 C13 N3 -1.4(14) . . . . ? C21 C20 O4 C24 -6.4(16) . . . . ? C19 C20 O4 C24 174.4(10) . . . . ? C20 C21 C22 C23 -1.7(17) . . . . ? C23 N4 C19 C20 1.1(14) . . . . ? Zn1 N4 C19 C20 -179.8(7) 2 . . . ? C21 C20 C19 N4 0.8(15) . . . . ? O4 C20 C19 N4 -179.9(9) . . . . ? C19 N4 C23 C22 -3.4(15) . . . . ? Zn1 N4 C23 C22 177.5(9) 2 . . . ? C21 C22 C23 N4 3.9(19) . . . . ? C14 C15 C16 C17 1.6(14) . . . . ? C1 N1 C5 C4 2.2(18) . . . . ? Zn1 N1 C5 C4 174.5(10) . . . . ? N2 C7 C8 C9 3.1(19) . . . . ? N2 C7 C8 O2 177.2(11) . . . . ? C12 O2 C8 C9 -27.0(18) . . . . ? C12 O2 C8 C7 159.0(11) . . . . ? C6 O1 C2 C1 2.1(18) . . . . ? C6 O1 C2 C3 -178.3(10) . . . . ? C20 O4 C24 C25 -149.8(10) . . . . ? C13 N3 C17 C16 -2.5(14) . . . . ? Zn2 N3 C17 C16 179.2(7) 8_566 . . . ? C15 C16 C17 N3 0.2(15) . . . . ? O1 C2 C3 C4 177.4(12) . . . . ? C1 C2 C3 C4 -2.9(19) . . . . ? C8 O2 C12 C25 -155.3(10) . . . . ? C8 C7 N2 C11 -1.5(18) . . . . ? C8 C7 N2 Zn2 177.6(8) . . . . ? N3 Zn2 N2 C7 -105.3(9) 8_465 . . . ? Cl3 Zn2 N2 C7 138.6(9) . . . . ? Cl4 Zn2 N2 C7 10.7(10) . . . . ? N3 Zn2 N2 C11 73.7(10) 8_465 . . . ? Cl3 Zn2 N2 C11 -42.4(10) . . . . ? Cl4 Zn2 N2 C11 -170.3(9) . . . . ? C5 N1 C1 C2 -1.6(17) . . . . ? Zn1 N1 C1 C2 -173.8(9) . . . . ? O1 C2 C1 N1 -178.5(10) . . . . ? C3 C2 C1 N1 1.9(18) . . . . ? C2 C3 C4 C5 4(2) . . . . ? N1 C5 C4 C3 -3(2) . . . . ? O4 C24 C25 C12 52.8(12) . . . . ? O4 C24 C25 C6 -70.3(11) . . . . ? O4 C24 C25 C18 170.9(9) . . . . ? O2 C12 C25 C24 47.8(11) . . . . ? O2 C12 C25 C6 168.6(8) . . . . ? O2 C12 C25 C18 -68.0(10) . . . . ? O1 C6 C25 C24 -177.8(8) . . . . ? O1 C6 C25 C12 58.7(10) . . . . ? O1 C6 C25 C18 -63.3(12) . . . . ? O3 C18 C25 C24 56.1(11) . . . . ? O3 C18 C25 C12 176.5(8) . . . . ? O3 C18 C25 C6 -60.0(11) . . . . ? C9 C10 C11 N2 -1(2) . . . . ? C7 N2 C11 C10 0(2) . . . . ? Zn2 N2 C11 C10 -178.7(10) . . . . ? C7 C8 C9 C10 -3.4(19) . . . . ? O2 C8 C9 C10 -176.8(11) . . . . ? C11 C10 C9 C8 2.1(19) . . . . ? _diffrn_measured_fraction_theta_max 0.980 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.980 _refine_diff_density_max 0.498 _refine_diff_density_min -0.745 _refine_diff_density_rms 0.085 data_compound2 _database_code_depnum_ccdc_archive 'CCDC 871662' #TrackingRef 'web_deposit_cif_file_0_BaoLi_1331785868.all.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C53 H52 N4 O16 Zn2' _chemical_formula_weight 1131.73 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 10.206(2) _cell_length_b 15.624(3) _cell_length_c 18.387(4) _cell_angle_alpha 114.58(3) _cell_angle_beta 90.86(3) _cell_angle_gamma 106.10(3) _cell_volume 2533.1(9) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block-like _exptl_crystal_colour colorless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.484 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1172 _exptl_absorpt_coefficient_mu 1.023 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.7488 _exptl_absorpt_correction_T_max 0.8215 _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET) (compiled Apr 27 2007,17:53:11) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Gemini S Ultra' _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 34545 _diffrn_reflns_av_R_equivalents 0.0751 _diffrn_reflns_av_sigmaI/netI 0.0737 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 3.01 _diffrn_reflns_theta_max 26.00 _reflns_number_total 9932 _reflns_number_gt 6397 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlis CCD, Oxford Diffraction Ltd.' _computing_cell_refinement 'CrysAlis RED, Oxford Diffraction Ltd.' _computing_data_reduction 'CrysAlis RED, Oxford Diffraction Ltd.' _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^)+(0.1623P)^2^+4.6416P] 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 9932 _refine_ls_number_parameters 664 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1200 _refine_ls_R_factor_gt 0.0819 _refine_ls_wR_factor_ref 0.2867 _refine_ls_wR_factor_gt 0.2327 _refine_ls_goodness_of_fit_ref 1.075 _refine_ls_restrained_S_all 1.075 _refine_ls_shift/su_max 0.008 _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 C1 C 0.5709(6) 0.6146(4) 0.6654(3) 0.0347(12) Uani 1 1 d . . . H1A H 0.5239 0.5531 0.6196 0.042 Uiso 1 1 d R . . C2 C 0.6675(6) 0.6152(4) 0.7202(3) 0.0346(12) Uani 1 1 d . . . C3 C 0.7319(7) 0.7047(5) 0.7887(4) 0.0459(15) Uani 1 1 d . . . H3A H 0.7995 0.7092 0.8281 0.055 Uiso 1 1 d R . . C4 C 0.6960(8) 0.7869(5) 0.7972(4) 0.0522(17) Uani 1 1 d . . . H4A H 0.7371 0.8495 0.8433 0.063 Uiso 1 1 d R . . C5 C 0.6010(7) 0.7802(5) 0.7398(4) 0.0481(15) Uani 1 1 d . . . H5A H 0.5759 0.8379 0.7472 0.058 Uiso 1 1 d R . . C6 C 0.7862(6) 0.5258(4) 0.7597(3) 0.0348(12) Uani 1 1 d . . . H6A H 0.8730 0.5749 0.7677 0.042 Uiso 1 1 d R . . H6B H 0.7536 0.5398 0.8109 0.042 Uiso 1 1 d R . . C7 C 0.4136(6) 0.3220(5) 0.8346(4) 0.0403(13) Uani 1 1 d . . . H7A H 0.4458 0.3894 0.8753 0.048 Uiso 1 1 d R . . C8 C 0.4864(6) 0.2922(4) 0.7700(4) 0.0396(13) Uani 1 1 d . . . C9 C 0.4404(7) 0.1972(5) 0.7110(5) 0.0568(18) Uani 1 1 d . . . H9A H 0.4876 0.1761 0.6651 0.068 Uiso 1 1 d R . . C10 C 0.3228(9) 0.1331(6) 0.7201(6) 0.082(3) Uani 1 1 d . . . H10A H 0.2873 0.0662 0.6789 0.098 Uiso 1 1 d R . . C11 C 0.2591(9) 0.1647(6) 0.7852(6) 0.078(3) Uani 1 1 d . . . H11A H 0.1808 0.1185 0.7912 0.094 Uiso 1 1 d R . . C12 C 0.6675(6) 0.3424(5) 0.7020(4) 0.0402(14) Uani 1 1 d . . . H12A H 0.6830 0.2796 0.6859 0.048 Uiso 1 1 d R . . H12B H 0.6116 0.3393 0.6579 0.048 Uiso 1 1 d R . . C13 C 1.1669(6) 0.5622(4) 0.6103(3) 0.0372(13) Uani 1 1 d . . . H13A H 1.1782 0.6188 0.6584 0.045 Uiso 1 1 calc R . . C14 C 1.0629(6) 0.4767(5) 0.5975(3) 0.0381(13) Uani 1 1 d . . . C15 C 1.0437(6) 0.3934(5) 0.5257(4) 0.0441(15) Uani 1 1 d . . . H15A H 0.9719 0.3330 0.5149 0.053 Uiso 1 1 d R . . C16 C 1.1312(7) 0.3988(5) 0.4698(4) 0.0454(15) Uani 1 1 d . . . H16A H 1.1212 0.3420 0.4193 0.054 Uiso 1 1 d R . . C17 C 1.2337(7) 0.4861(5) 0.4871(4) 0.0437(14) Uani 1 1 d . . . H17A H 1.2939 0.4888 0.4480 0.052 Uiso 1 1 d R . . C18 C 0.8658(6) 0.4048(5) 0.6447(4) 0.0398(13) Uani 1 1 d . . . H18A H 0.8010 0.4003 0.6039 0.048 Uiso 1 1 d R . . H18B H 0.8861 0.3433 0.6257 0.048 Uiso 1 1 d R . . C19 C 1.0939(6) 0.4288(5) 0.8981(4) 0.0415(14) Uani 1 1 d . . . H19A H 1.0454 0.3655 0.8546 0.050 Uiso 1 1 d R . . C20 C 1.0698(6) 0.5129(5) 0.9013(4) 0.0383(13) Uani 1 1 d . . . C21 C 1.1361(6) 0.6033(5) 0.9649(4) 0.0428(14) Uani 1 1 d . . . H21A H 1.1182 0.6623 0.9692 0.051 Uiso 1 1 d R . . C22 C 1.2280(7) 0.6062(5) 1.0219(4) 0.0447(14) Uani 1 1 d . . . H22A H 1.2779 0.6684 1.0662 0.054 Uiso 1 1 d R . . C23 C 1.2485(6) 0.5224(5) 1.0165(4) 0.0461(15) Uani 1 1 d . . . H23A H 1.3118 0.5257 1.0574 0.055 Uiso 1 1 d R . . C24 C 0.8981(6) 0.4161(4) 0.7848(4) 0.0391(13) Uani 1 1 d . . . H24A H 0.9571 0.3792 0.7562 0.047 Uiso 1 1 d R . . H24B H 0.8427 0.3807 0.8113 0.047 Uiso 1 1 d R . . C25 C 0.8041(6) 0.4255(4) 0.7238(3) 0.0375(13) Uani 1 1 d . . . C26 C -0.0687(9) 0.1859(5) 0.8775(5) 0.061(2) Uani 1 1 d . . . C27 C -0.2117(8) 0.1215(5) 0.8791(6) 0.067(2) Uani 1 1 d . . . C28 C -0.2240(12) 0.0737(6) 0.9288(6) 0.087(3) Uani 1 1 d . . . H28A H -0.1427 0.0849 0.9627 0.104 Uiso 1 1 d R . . C29 C -0.3421(19) 0.0116(9) 0.9329(10) 0.139(7) Uani 1 1 d . . . H29A H -0.3477 -0.0228 0.9662 0.167 Uiso 1 1 d R . . C30 C -0.456(2) -0.0025(10) 0.8893(12) 0.149(8) Uani 1 1 d . . . H30A H -0.5436 -0.0439 0.8915 0.179 Uiso 1 1 d R . . C31 C -0.4538(10) 0.0415(9) 0.8368(8) 0.108(4) Uani 1 1 d . . . H31A H -0.5361 0.0276 0.8024 0.129 Uiso 1 1 d R . . C32 C -0.3288(10) 0.1063(7) 0.8342(7) 0.095(3) Uani 1 1 d . . . H32A H -0.3281 0.1415 0.8021 0.114 Uiso 1 1 d R . . C33 C 0.3839(10) 0.2882(7) 1.0328(5) 0.072(2) Uani 1 1 d . . . C34 C 0.5138(7) 0.3068(6) 1.0863(4) 0.0516(17) Uani 1 1 d . . . C35 C 0.5833(8) 0.3917(6) 1.1520(4) 0.0540(17) Uani 1 1 d . . . H35A H 0.5505 0.4479 1.1680 0.065 Uiso 1 1 d R . . C36 C 0.6961(8) 0.3975(6) 1.1977(4) 0.0593(19) Uani 1 1 d . . . H36A H 0.7410 0.4556 1.2434 0.071 Uiso 1 1 calc R . . C37 C 0.7414(9) 0.3168(8) 1.1750(5) 0.071(2) Uani 1 1 d . . . H37A H 0.8189 0.3197 1.2072 0.085 Uiso 1 1 d R . . C38 C 0.6778(10) 0.2321(7) 1.1075(5) 0.070(2) Uani 1 1 d . . . H38A H 0.7150 0.1779 1.0905 0.084 Uiso 1 1 d R . . C39 C 0.5631(9) 0.2249(6) 1.0628(5) 0.0603(19) Uani 1 1 d . . . H39A H 0.5145 0.1638 1.0171 0.072 Uiso 1 1 d R . . C40 C 0.2391(6) 0.8074(5) 0.6269(5) 0.0461(15) Uani 1 1 d . . . C41 C 0.1425(7) 0.8586(5) 0.6731(6) 0.064(2) Uani 1 1 d . . . C42 C 0.0559(17) 0.9246(9) 0.7988(12) 0.150(8) Uani 1 1 d . . . H42A H 0.0477 0.9372 0.8540 0.180 Uiso 1 1 d R . . C43 C -0.037(2) 0.9471(11) 0.7609(16) 0.172(12) Uani 1 1 d . . . H43A H -0.0968 0.9835 0.7894 0.207 Uiso 1 1 d R . . C44 C -0.0483(12) 0.9246(10) 0.6828(16) 0.164(10) Uani 1 1 d . . . H44A H -0.1165 0.9339 0.6528 0.196 Uiso 1 1 d R . . C45 C 0.0468(9) 0.8802(7) 0.6347(9) 0.102(4) Uani 1 1 d . . . H45A H 0.0533 0.8649 0.5789 0.123 Uiso 1 1 d R . . C46 C 0.5786(7) 0.7224(6) 0.4975(4) 0.0487(16) Uani 1 1 d . . . C47 C 0.6859(7) 0.7397(5) 0.4458(4) 0.0506(16) Uani 1 1 d . . . C48 C 0.7757(11) 0.8320(7) 0.4666(6) 0.091(3) Uani 1 1 d . . . H48A H 0.7681 0.8876 0.5135 0.110 Uiso 1 1 d R . . C49 C 0.8758(13) 0.8444(8) 0.4190(7) 0.113(4) Uani 1 1 d . . . H49A H 0.9440 0.9080 0.4360 0.136 Uiso 1 1 d R . . C50 C 0.8804(10) 0.7678(8) 0.3492(7) 0.089(3) Uani 1 1 d . . . H50A H 0.9468 0.7787 0.3150 0.106 Uiso 1 1 d R . . C51 C 0.7911(9) 0.6759(6) 0.3270(5) 0.066(2) Uani 1 1 d . . . H51A H 0.7970 0.6215 0.2784 0.080 Uiso 1 1 d R . . C52 C 0.6935(8) 0.6613(6) 0.3753(5) 0.0553(18) Uani 1 1 d . . . H52A H 0.6294 0.5965 0.3598 0.066 Uiso 1 1 d R . . C53 C 0.1453(10) 0.8819(6) 0.7543(7) 0.090(3) Uani 1 1 d . . . H53A H 0.2132 0.8689 0.7815 0.108 Uiso 1 1 d R . . N1 N 0.5422(5) 0.6945(4) 0.6738(3) 0.0380(11) Uani 1 1 d . . . N2 N 0.3012(6) 0.2582(4) 0.8423(3) 0.0498(14) Uani 1 1 d . . . N4 N 1.1826(5) 0.4334(4) 0.9547(3) 0.0393(11) Uani 1 1 d . . . N3 N 1.2519(5) 0.5671(4) 0.5566(3) 0.0367(11) Uani 1 1 d . . . O1 O 0.5691(7) 0.7969(5) 0.5585(4) 0.0747(17) Uani 1 1 d . . . O2 O 0.5017(5) 0.6384(4) 0.4803(3) 0.0675(15) Uani 1 1 d . . . O3 O 0.3206(5) 0.7881(3) 0.6674(3) 0.0530(12) Uani 1 1 d . . . O4 O 0.2372(5) 0.7823(3) 0.5546(3) 0.0600(13) Uani 1 1 d . . . O5 O 0.3151(6) 0.2037(5) 0.9841(4) 0.0741(11) Uani 1 1 d . . . O6 O 0.3581(8) 0.3639(5) 1.0416(4) 0.0861(13) Uani 1 1 d . . . O7 O 0.0219(6) 0.2147(5) 0.9360(4) 0.0741(11) Uani 1 1 d . . . O8 O -0.0547(8) 0.2056(5) 0.8190(4) 0.0861(13) Uani 1 1 d . . . O9 O 0.6001(4) 0.3647(3) 0.7723(3) 0.0440(10) Uani 1 1 d . . . O10 O 0.6890(4) 0.5271(3) 0.7034(2) 0.0409(10) Uani 1 1 d . . . O11 O 0.9892(4) 0.4841(3) 0.6601(2) 0.0430(10) Uani 1 1 d . . . O12 O 0.9813(5) 0.5106(3) 0.8433(3) 0.0474(11) Uani 1 1 d . . . O2W O 0.2208(9) 0.8580(8) 0.3315(6) 0.137(3) Uani 1 1 d . . . H2WA H 0.2847 0.9034 0.3276 0.165 Uiso 1 1 d R . . H2WC H 0.1482 0.8434 0.2999 0.165 Uiso 1 1 d R . . O1W O 0.889(2) 0.9097(11) 0.9801(9) 0.381(18) Uani 1 1 d . . . H1WA H 0.9473 0.8808 0.9821 0.457 Uiso 1 1 d R . . H1WD H 0.8208 0.8929 1.0026 0.457 Uiso 1 1 d R . . Zn1 Zn 0.41060(7) 0.69885(5) 0.58945(4) 0.0393(2) Uani 1 1 d . . . Zn2 Zn 0.20638(7) 0.30070(6) 0.94249(4) 0.0435(3) Uani 1 1 d . . . O4W O 0.2815(14) 0.9387(10) 0.5163(9) 0.205(7) Uani 1 1 d . . . H4WC H 0.2677 0.8898 0.5277 0.246 Uiso 1 1 d R . . H4WD H 0.2645 0.9166 0.4652 0.246 Uiso 1 1 d R . . O3W O 0.4580(12) 1.0163(7) 0.3952(9) 0.186(5) Uani 1 1 d . . . H3WC H 0.4523 1.0739 0.4081 0.223 Uiso 1 1 d R . . H3WD H 0.4138 0.9935 0.4254 0.223 Uiso 1 1 d R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.030(3) 0.040(3) 0.030(3) 0.014(2) 0.007(2) 0.008(2) C2 0.038(3) 0.036(3) 0.030(3) 0.017(2) 0.007(2) 0.010(2) C3 0.048(4) 0.053(4) 0.035(3) 0.022(3) 0.000(3) 0.010(3) C4 0.071(5) 0.039(3) 0.043(4) 0.015(3) -0.005(3) 0.017(3) C5 0.058(4) 0.043(4) 0.047(4) 0.020(3) 0.006(3) 0.019(3) C6 0.034(3) 0.038(3) 0.030(3) 0.017(2) 0.003(2) 0.005(2) C7 0.041(3) 0.041(3) 0.040(3) 0.019(3) 0.010(3) 0.011(3) C8 0.038(3) 0.039(3) 0.040(3) 0.017(3) 0.008(2) 0.009(3) C9 0.049(4) 0.045(4) 0.068(5) 0.021(4) 0.023(3) 0.008(3) C10 0.077(6) 0.039(4) 0.093(7) 0.007(4) 0.043(5) -0.002(4) C11 0.070(6) 0.053(5) 0.082(6) 0.015(4) 0.040(5) -0.003(4) C12 0.040(3) 0.044(3) 0.036(3) 0.020(3) 0.011(2) 0.009(3) C13 0.037(3) 0.042(3) 0.033(3) 0.018(3) 0.008(2) 0.010(3) C14 0.038(3) 0.049(3) 0.031(3) 0.020(3) 0.009(2) 0.013(3) C15 0.039(3) 0.048(4) 0.034(3) 0.016(3) 0.003(2) 0.001(3) C16 0.046(4) 0.047(4) 0.037(3) 0.012(3) 0.012(3) 0.016(3) C17 0.047(4) 0.051(4) 0.031(3) 0.016(3) 0.014(3) 0.016(3) C18 0.034(3) 0.046(3) 0.039(3) 0.021(3) 0.006(2) 0.007(3) C19 0.034(3) 0.051(4) 0.041(3) 0.026(3) 0.008(2) 0.007(3) C20 0.035(3) 0.047(3) 0.040(3) 0.025(3) 0.006(2) 0.013(3) C21 0.045(4) 0.045(3) 0.040(3) 0.022(3) 0.009(3) 0.011(3) C22 0.045(4) 0.047(4) 0.038(3) 0.016(3) 0.003(3) 0.013(3) C23 0.031(3) 0.064(4) 0.039(3) 0.022(3) 0.006(2) 0.010(3) C24 0.039(3) 0.046(3) 0.036(3) 0.024(3) 0.005(2) 0.011(3) C25 0.035(3) 0.048(3) 0.034(3) 0.024(3) 0.007(2) 0.009(3) C26 0.075(5) 0.039(4) 0.068(5) 0.016(4) 0.016(4) 0.027(4) C27 0.044(4) 0.041(4) 0.083(6) 0.000(4) 0.001(4) 0.012(3) C28 0.110(8) 0.058(5) 0.080(6) 0.023(5) 0.051(6) 0.018(5) C29 0.164(14) 0.060(7) 0.139(13) 0.013(7) 0.093(12) -0.001(9) C30 0.150(14) 0.071(8) 0.154(15) 0.005(9) 0.100(13) -0.005(9) C31 0.052(6) 0.097(8) 0.123(10) 0.010(7) 0.033(6) 0.007(5) C32 0.064(6) 0.075(6) 0.119(9) 0.019(6) 0.026(6) 0.018(5) C33 0.097(7) 0.076(6) 0.055(5) 0.034(5) 0.034(5) 0.037(5) C34 0.044(4) 0.078(5) 0.038(3) 0.032(4) 0.005(3) 0.016(3) C35 0.064(5) 0.062(4) 0.047(4) 0.030(4) 0.019(3) 0.025(4) C36 0.052(4) 0.080(5) 0.037(4) 0.024(4) 0.003(3) 0.013(4) C37 0.075(5) 0.125(8) 0.041(4) 0.044(5) 0.016(4) 0.058(5) C38 0.100(6) 0.090(6) 0.057(5) 0.047(5) 0.031(5) 0.061(5) C39 0.073(5) 0.064(5) 0.044(4) 0.023(4) 0.014(4) 0.023(4) C40 0.031(3) 0.035(3) 0.060(4) 0.013(3) 0.003(3) 0.006(3) C41 0.041(4) 0.036(4) 0.094(6) 0.011(4) 0.019(4) 0.007(3) C42 0.151(14) 0.068(8) 0.204(18) 0.031(9) 0.128(14) 0.033(8) C43 0.133(15) 0.051(8) 0.26(3) 0.006(11) 0.125(18) 0.015(8) C44 0.045(6) 0.068(8) 0.35(3) 0.058(13) 0.005(11) 0.025(5) C45 0.056(5) 0.062(5) 0.173(12) 0.030(7) 0.005(6) 0.030(4) C46 0.048(4) 0.068(5) 0.043(4) 0.033(4) 0.011(3) 0.022(4) C47 0.048(4) 0.067(4) 0.047(4) 0.035(3) 0.018(3) 0.017(3) C48 0.110(8) 0.060(5) 0.092(7) 0.031(5) 0.052(6) 0.009(5) C49 0.135(10) 0.074(7) 0.108(8) 0.040(6) 0.065(8) -0.004(6) C50 0.073(6) 0.104(8) 0.122(9) 0.077(7) 0.054(6) 0.030(5) C51 0.075(5) 0.076(5) 0.071(5) 0.043(5) 0.039(4) 0.039(5) C52 0.055(4) 0.069(5) 0.061(4) 0.043(4) 0.024(3) 0.024(4) C53 0.082(6) 0.054(5) 0.107(8) 0.015(5) 0.059(6) 0.010(4) N1 0.044(3) 0.040(3) 0.036(3) 0.021(2) 0.009(2) 0.016(2) N2 0.045(3) 0.055(3) 0.049(3) 0.027(3) 0.016(2) 0.007(3) N4 0.032(3) 0.055(3) 0.038(3) 0.027(2) 0.008(2) 0.012(2) N3 0.032(3) 0.046(3) 0.033(3) 0.020(2) 0.0065(19) 0.009(2) O1 0.104(5) 0.091(4) 0.069(4) 0.055(3) 0.049(3) 0.057(4) O2 0.059(3) 0.085(4) 0.042(3) 0.028(3) 0.014(2) -0.004(3) O3 0.049(3) 0.054(3) 0.056(3) 0.024(2) 0.007(2) 0.015(2) O4 0.065(3) 0.045(3) 0.058(3) 0.018(2) -0.005(2) 0.008(2) O5 0.053(2) 0.096(3) 0.068(3) 0.037(2) 0.0015(19) 0.014(2) O6 0.113(4) 0.095(3) 0.060(3) 0.038(2) 0.015(2) 0.040(3) O7 0.053(2) 0.096(3) 0.068(3) 0.037(2) 0.0015(19) 0.014(2) O8 0.113(4) 0.095(3) 0.060(3) 0.038(2) 0.015(2) 0.040(3) O9 0.041(2) 0.043(2) 0.039(2) 0.0146(19) 0.0127(18) 0.0036(19) O10 0.045(2) 0.041(2) 0.038(2) 0.0154(19) 0.0005(18) 0.0175(19) O11 0.041(2) 0.046(2) 0.031(2) 0.0134(18) 0.0119(17) 0.0021(18) O12 0.048(3) 0.044(2) 0.046(3) 0.021(2) -0.006(2) 0.008(2) O2W 0.099(6) 0.210(10) 0.137(8) 0.116(8) 0.030(5) 0.034(6) O1W 0.52(3) 0.260(16) 0.200(14) 0.183(13) -0.211(18) -0.243(19) Zn1 0.0368(4) 0.0468(5) 0.0363(4) 0.0215(3) 0.0084(3) 0.0107(3) Zn2 0.0403(4) 0.0546(5) 0.0446(4) 0.0287(4) 0.0128(3) 0.0168(3) O4W 0.282(16) 0.218(12) 0.268(15) 0.200(12) 0.173(14) 0.148(12) O3W 0.170(10) 0.088(6) 0.264(15) 0.055(8) 0.007(10) 0.027(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 N1 1.309(7) . ? C1 C2 1.394(8) . ? C1 H1A 0.9600 . ? C2 O10 1.363(7) . ? C2 C3 1.405(9) . ? C3 C4 1.380(9) . ? C3 H3A 0.9600 . ? C4 C5 1.374(9) . ? C4 H4A 0.9600 . ? C5 N1 1.344(8) . ? C5 H5A 0.9600 . ? C6 O10 1.434(7) . ? C6 C25 1.493(8) . ? C6 H6A 0.9600 . ? C6 H6B 0.9600 . ? C7 N2 1.348(8) . ? C7 C8 1.392(8) . ? C7 H7A 0.9599 . ? C8 C9 1.363(9) . ? C8 O9 1.364(7) . ? C9 C10 1.397(10) . ? C9 H9A 0.9601 . ? C10 C11 1.345(11) . ? C10 H10A 0.9600 . ? C11 N2 1.335(10) . ? C11 H11A 0.9600 . ? C12 O9 1.432(7) . ? C12 C25 1.528(8) . ? C12 H12A 0.9599 . ? C12 H12B 0.9600 . ? C13 N3 1.336(7) . ? C13 C14 1.383(8) . ? C13 H13A 0.9300 . ? C14 O11 1.366(7) . ? C14 C15 1.378(9) . ? C15 C16 1.385(9) . ? C15 H15A 0.9601 . ? C16 C17 1.375(9) . ? C16 H16A 0.9601 . ? C17 N3 1.337(8) . ? C17 H17A 0.9598 . ? C18 O11 1.426(7) . ? C18 C25 1.538(8) . ? C18 H18A 0.9600 . ? C18 H18B 0.9599 . ? C19 N4 1.335(8) . ? C19 C20 1.380(9) . ? C19 H19A 0.9601 . ? C20 O12 1.370(7) . ? C20 C21 1.376(9) . ? C21 C22 1.373(9) . ? C21 H21A 0.9599 . ? C22 C23 1.347(9) . ? C22 H22A 0.9602 . ? C23 N4 1.349(8) . ? C23 H23A 0.9599 . ? C24 O12 1.420(7) . ? C24 C25 1.544(8) . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C26 O8 1.237(10) . ? C26 O7 1.245(10) . ? C26 C27 1.534(11) . ? C27 C32 1.347(13) . ? C27 C28 1.389(13) . ? C28 C29 1.348(16) . ? C28 H28A 0.9601 . ? C29 C30 1.31(3) . ? C29 H29A 0.9601 . ? C30 C31 1.40(2) . ? C30 H30A 0.9599 . ? C31 C32 1.408(14) . ? C31 H31A 0.9600 . ? C32 H32A 0.9599 . ? C33 O6 1.228(10) . ? C33 O5 1.234(11) . ? C33 C34 1.523(12) . ? C33 Zn2 2.540(10) . ? C34 C35 1.358(10) . ? C34 C39 1.407(11) . ? C35 C36 1.374(10) . ? C35 H35A 0.9600 . ? C36 C37 1.367(12) . ? C36 H36A 0.9300 . ? C37 C38 1.359(13) . ? C37 H37A 0.9600 . ? C38 C39 1.371(11) . ? C38 H38A 0.9600 . ? C39 H39A 0.9599 . ? C40 O4 1.219(9) . ? C40 O3 1.282(8) . ? C40 C41 1.493(9) . ? C41 C53 1.380(14) . ? C41 C45 1.389(14) . ? C42 C53 1.361(15) . ? C42 C43 1.37(3) . ? C42 H42A 0.9600 . ? C43 C44 1.32(3) . ? C43 H43A 0.9599 . ? C44 C45 1.45(2) . ? C44 H44A 0.9601 . ? C45 H45A 0.9599 . ? C46 O2 1.231(9) . ? C46 O1 1.266(9) . ? C46 C47 1.502(9) . ? C46 Zn1 2.488(7) . ? C47 C48 1.365(11) . ? C47 C52 1.386(10) . ? C48 C49 1.380(13) . ? C48 H48A 0.9599 . ? C49 C50 1.356(15) . ? C49 H49A 0.9600 . ? C50 C51 1.355(13) . ? C50 H50A 0.9600 . ? C51 C52 1.379(10) . ? C51 H51A 0.9601 . ? C52 H52A 0.9600 . ? C53 H53A 0.9599 . ? N1 Zn1 2.071(5) . ? N2 Zn2 2.041(6) . ? N4 Zn2 2.074(5) 1_655 ? N3 Zn1 2.077(5) 1_655 ? O1 Zn1 2.160(6) . ? O2 Zn1 2.180(5) . ? O3 Zn1 1.982(5) . ? O5 Zn2 2.448(6) . ? O6 Zn2 2.065(7) . ? O7 Zn2 1.955(6) . ? O2W H2WA 0.8500 . ? O2W H2WC 0.8499 . ? O1W H1WA 0.8500 . ? O1W H1WD 0.8501 . ? Zn1 N3 2.077(5) 1_455 ? Zn2 N4 2.074(5) 1_455 ? O4W H4WC 0.8501 . ? O4W H4WD 0.8501 . ? O3W H3WC 0.8500 . ? O3W H3WD 0.8499 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 C1 C2 122.6(5) . . ? N1 C1 H1A 118.8 . . ? C2 C1 H1A 118.6 . . ? O10 C2 C1 116.5(5) . . ? O10 C2 C3 125.3(5) . . ? C1 C2 C3 118.3(5) . . ? C4 C3 C2 117.7(6) . . ? C4 C3 H3A 120.7 . . ? C2 C3 H3A 121.5 . . ? C5 C4 C3 120.3(6) . . ? C5 C4 H4A 119.2 . . ? C3 C4 H4A 120.5 . . ? N1 C5 C4 121.3(6) . . ? N1 C5 H5A 119.6 . . ? C4 C5 H5A 119.2 . . ? O10 C6 C25 107.3(4) . . ? O10 C6 H6A 109.8 . . ? C25 C6 H6A 109.4 . . ? O10 C6 H6B 110.5 . . ? C25 C6 H6B 111.0 . . ? H6A C6 H6B 108.8 . . ? N2 C7 C8 121.7(6) . . ? N2 C7 H7A 119.3 . . ? C8 C7 H7A 118.9 . . ? C9 C8 O9 125.9(6) . . ? C9 C8 C7 119.6(6) . . ? O9 C8 C7 114.5(5) . . ? C8 C9 C10 117.4(7) . . ? C8 C9 H9A 120.6 . . ? C10 C9 H9A 121.9 . . ? C11 C10 C9 120.7(7) . . ? C11 C10 H10A 120.3 . . ? C9 C10 H10A 119.0 . . ? N2 C11 C10 122.4(7) . . ? N2 C11 H11A 118.6 . . ? C10 C11 H11A 119.0 . . ? O9 C12 C25 107.4(5) . . ? O9 C12 H12A 110.0 . . ? C25 C12 H12A 110.8 . . ? O9 C12 H12B 110.4 . . ? C25 C12 H12B 109.7 . . ? H12A C12 H12B 108.6 . . ? N3 C13 C14 122.8(6) . . ? N3 C13 H13A 118.6 . . ? C14 C13 H13A 118.6 . . ? O11 C14 C15 126.2(6) . . ? O11 C14 C13 114.9(5) . . ? C15 C14 C13 118.8(5) . . ? C14 C15 C16 118.3(6) . . ? C14 C15 H15A 120.8 . . ? C16 C15 H15A 121.0 . . ? C17 C16 C15 119.7(6) . . ? C17 C16 H16A 119.9 . . ? C15 C16 H16A 120.4 . . ? N3 C17 C16 122.1(6) . . ? N3 C17 H17A 119.1 . . ? C16 C17 H17A 118.9 . . ? O11 C18 C25 108.4(5) . . ? O11 C18 H18A 110.0 . . ? C25 C18 H18A 109.8 . . ? O11 C18 H18B 109.8 . . ? C25 C18 H18B 110.4 . . ? H18A C18 H18B 108.4 . . ? N4 C19 C20 121.4(6) . . ? N4 C19 H19A 119.1 . . ? C20 C19 H19A 119.6 . . ? O12 C20 C21 117.7(5) . . ? O12 C20 C19 122.6(6) . . ? C21 C20 C19 119.6(6) . . ? C22 C21 C20 117.8(6) . . ? C22 C21 H21A 121.3 . . ? C20 C21 H21A 120.9 . . ? C23 C22 C21 120.6(6) . . ? C23 C22 H22A 119.4 . . ? C21 C22 H22A 119.9 . . ? C22 C23 N4 121.7(6) . . ? C22 C23 H23A 119.5 . . ? N4 C23 H23A 118.8 . . ? O12 C24 C25 111.2(5) . . ? O12 C24 H24A 108.8 . . ? C25 C24 H24A 109.1 . . ? O12 C24 H24B 109.8 . . ? C25 C24 H24B 109.7 . . ? H24A C24 H24B 108.2 . . ? C6 C25 C12 112.5(5) . . ? C6 C25 C18 111.6(5) . . ? C12 C25 C18 105.8(5) . . ? C6 C25 C24 109.9(5) . . ? C12 C25 C24 107.2(5) . . ? C18 C25 C24 109.6(5) . . ? O8 C26 O7 126.1(8) . . ? O8 C26 C27 117.0(8) . . ? O7 C26 C27 116.9(8) . . ? C32 C27 C28 116.5(9) . . ? C32 C27 C26 124.5(9) . . ? C28 C27 C26 119.0(8) . . ? C29 C28 C27 124.9(14) . . ? C29 C28 H28A 116.8 . . ? C27 C28 H28A 118.2 . . ? C30 C29 C28 118.2(18) . . ? C30 C29 H29A 118.2 . . ? C28 C29 H29A 123.6 . . ? C29 C30 C31 121.0(14) . . ? C29 C30 H30A 121.8 . . ? C31 C30 H30A 117.2 . . ? C30 C31 C32 119.2(14) . . ? C30 C31 H31A 120.9 . . ? C32 C31 H31A 119.9 . . ? C27 C32 C31 120.0(13) . . ? C27 C32 H32A 120.3 . . ? C31 C32 H32A 119.6 . . ? O6 C33 O5 124.6(10) . . ? O6 C33 C34 114.1(8) . . ? O5 C33 C34 121.3(8) . . ? O6 C33 Zn2 53.6(5) . . ? O5 C33 Zn2 71.5(5) . . ? C34 C33 Zn2 164.3(6) . . ? C35 C34 C39 118.7(7) . . ? C35 C34 C33 127.1(7) . . ? C39 C34 C33 114.2(7) . . ? C34 C35 C36 121.4(7) . . ? C34 C35 H35A 119.0 . . ? C36 C35 H35A 119.5 . . ? C37 C36 C35 119.2(7) . . ? C37 C36 H36A 120.4 . . ? C35 C36 H36A 120.4 . . ? C38 C37 C36 120.8(7) . . ? C38 C37 H37A 119.4 . . ? C36 C37 H37A 119.8 . . ? C37 C38 C39 120.3(7) . . ? C37 C38 H38A 119.6 . . ? C39 C38 H38A 120.1 . . ? C38 C39 C34 119.5(7) . . ? C38 C39 H39A 120.4 . . ? C34 C39 H39A 120.1 . . ? O4 C40 O3 122.0(6) . . ? O4 C40 C41 122.0(7) . . ? O3 C40 C41 115.9(7) . . ? C53 C41 C45 119.6(9) . . ? C53 C41 C40 119.7(8) . . ? C45 C41 C40 120.7(9) . . ? C53 C42 C43 117.9(18) . . ? C53 C42 H42A 126.0 . . ? C43 C42 H42A 116.0 . . ? C44 C43 C42 123.0(15) . . ? C44 C43 H43A 114.3 . . ? C42 C43 H43A 122.6 . . ? C43 C44 C45 119.9(16) . . ? C43 C44 H44A 125.9 . . ? C45 C44 H44A 114.2 . . ? C41 C45 C44 117.2(15) . . ? C41 C45 H45A 115.3 . . ? C44 C45 H45A 127.5 . . ? O2 C46 O1 121.3(6) . . ? O2 C46 C47 120.8(7) . . ? O1 C46 C47 117.9(7) . . ? O2 C46 Zn1 61.2(4) . . ? O1 C46 Zn1 60.2(4) . . ? C47 C46 Zn1 177.0(5) . . ? C48 C47 C52 119.2(7) . . ? C48 C47 C46 121.0(7) . . ? C52 C47 C46 119.8(7) . . ? C47 C48 C49 119.4(9) . . ? C47 C48 H48A 120.0 . . ? C49 C48 H48A 120.6 . . ? C50 C49 C48 121.0(9) . . ? C50 C49 H49A 119.5 . . ? C48 C49 H49A 119.5 . . ? C51 C50 C49 120.3(8) . . ? C51 C50 H50A 119.7 . . ? C49 C50 H50A 119.9 . . ? C50 C51 C52 119.4(8) . . ? C50 C51 H51A 119.9 . . ? C52 C51 H51A 120.6 . . ? C51 C52 C47 120.5(7) . . ? C51 C52 H52A 120.0 . . ? C47 C52 H52A 119.5 . . ? C42 C53 C41 122.3(14) . . ? C42 C53 H53A 117.9 . . ? C41 C53 H53A 119.8 . . ? C1 N1 C5 119.7(5) . . ? C1 N1 Zn1 123.8(4) . . ? C5 N1 Zn1 116.5(4) . . ? C11 N2 C7 118.2(6) . . ? C11 N2 Zn2 120.8(5) . . ? C7 N2 Zn2 120.9(4) . . ? C19 N4 C23 118.8(6) . . ? C19 N4 Zn2 117.0(4) . 1_655 ? C23 N4 Zn2 124.2(4) . 1_655 ? C17 N3 C13 118.3(5) . . ? C17 N3 Zn1 124.2(4) . 1_655 ? C13 N3 Zn1 117.4(4) . 1_655 ? C46 O1 Zn1 89.2(5) . . ? C46 O2 Zn1 89.2(4) . . ? C40 O3 Zn1 107.8(4) . . ? C33 O5 Zn2 79.9(6) . . ? C33 O6 Zn2 97.8(6) . . ? C26 O7 Zn2 120.6(6) . . ? C8 O9 C12 116.8(5) . . ? C2 O10 C6 117.3(4) . . ? C14 O11 C18 117.1(5) . . ? C20 O12 C24 117.2(5) . . ? H2WA O2W H2WC 109.9 . . ? H1WA O1W H1WD 109.9 . . ? O3 Zn1 N1 97.1(2) . . ? O3 Zn1 N3 97.6(2) . 1_455 ? N1 Zn1 N3 101.7(2) . 1_455 ? O3 Zn1 O1 103.8(2) . . ? N1 Zn1 O1 94.9(2) . . ? N3 Zn1 O1 150.9(2) 1_455 . ? O3 Zn1 O2 156.7(2) . . ? N1 Zn1 O2 101.0(2) . . ? N3 Zn1 O2 93.0(2) 1_455 . ? O1 Zn1 O2 60.2(2) . . ? O3 Zn1 C46 132.8(2) . . ? N1 Zn1 C46 98.3(2) . . ? N3 Zn1 C46 122.2(2) 1_455 . ? O1 Zn1 C46 30.6(2) . . ? O2 Zn1 C46 29.6(2) . . ? O7 Zn2 N2 117.0(2) . . ? O7 Zn2 O6 123.8(3) . . ? N2 Zn2 O6 106.8(3) . . ? O7 Zn2 N4 106.2(2) . 1_455 ? N2 Zn2 N4 103.5(2) . 1_455 ? O6 Zn2 N4 95.5(2) . 1_455 ? O7 Zn2 O5 91.7(2) . . ? N2 Zn2 O5 86.0(2) . . ? O6 Zn2 O5 57.0(2) . . ? N4 Zn2 O5 152.5(2) 1_455 . ? O7 Zn2 C33 111.3(3) . . ? N2 Zn2 C33 95.1(2) . . ? O6 Zn2 C33 28.6(3) . . ? N4 Zn2 C33 123.9(3) 1_455 . ? O5 Zn2 C33 28.6(2) . . ? H4WC O4W H4WD 108.4 . . ? H3WC O3W H3WD 108.3 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 C1 C2 O10 -178.9(5) . . . . ? N1 C1 C2 C3 2.7(8) . . . . ? O10 C2 C3 C4 -178.7(6) . . . . ? C1 C2 C3 C4 -0.5(9) . . . . ? C2 C3 C4 C5 -0.4(10) . . . . ? C3 C4 C5 N1 -0.8(11) . . . . ? N2 C7 C8 C9 2.7(10) . . . . ? N2 C7 C8 O9 -178.0(6) . . . . ? O9 C8 C9 C10 178.8(8) . . . . ? C7 C8 C9 C10 -2.0(11) . . . . ? C8 C9 C10 C11 -0.4(15) . . . . ? C9 C10 C11 N2 2.3(17) . . . . ? N3 C13 C14 O11 177.7(5) . . . . ? N3 C13 C14 C15 -1.5(9) . . . . ? O11 C14 C15 C16 -178.2(6) . . . . ? C13 C14 C15 C16 0.9(10) . . . . ? C14 C15 C16 C17 0.0(10) . . . . ? C15 C16 C17 N3 -0.3(10) . . . . ? N4 C19 C20 O12 178.7(5) . . . . ? N4 C19 C20 C21 -1.3(9) . . . . ? O12 C20 C21 C22 -178.0(5) . . . . ? C19 C20 C21 C22 2.0(9) . . . . ? C20 C21 C22 C23 -2.1(9) . . . . ? C21 C22 C23 N4 1.5(10) . . . . ? O10 C6 C25 C12 -55.7(6) . . . . ? O10 C6 C25 C18 63.1(6) . . . . ? O10 C6 C25 C24 -175.1(4) . . . . ? O9 C12 C25 C6 -52.1(6) . . . . ? O9 C12 C25 C18 -174.1(5) . . . . ? O9 C12 C25 C24 69.0(6) . . . . ? O11 C18 C25 C6 53.2(6) . . . . ? O11 C18 C25 C12 175.9(5) . . . . ? O11 C18 C25 C24 -68.8(6) . . . . ? O12 C24 C25 C6 -21.7(6) . . . . ? O12 C24 C25 C12 -144.3(5) . . . . ? O12 C24 C25 C18 101.3(6) . . . . ? O8 C26 C27 C32 -17.6(11) . . . . ? O7 C26 C27 C32 161.3(8) . . . . ? O8 C26 C27 C28 161.5(8) . . . . ? O7 C26 C27 C28 -19.6(10) . . . . ? C32 C27 C28 C29 2.4(14) . . . . ? C26 C27 C28 C29 -176.8(9) . . . . ? C27 C28 C29 C30 -2.8(18) . . . . ? C28 C29 C30 C31 3(2) . . . . ? C29 C30 C31 C32 -3.7(19) . . . . ? C28 C27 C32 C31 -2.6(13) . . . . ? C26 C27 C32 C31 176.5(8) . . . . ? C30 C31 C32 C27 3.3(16) . . . . ? O6 C33 C34 C35 15.4(11) . . . . ? O5 C33 C34 C35 -166.3(8) . . . . ? Zn2 C33 C34 C35 51(2) . . . . ? O6 C33 C34 C39 -164.8(7) . . . . ? O5 C33 C34 C39 13.5(10) . . . . ? Zn2 C33 C34 C39 -128.7(19) . . . . ? C39 C34 C35 C36 -3.0(11) . . . . ? C33 C34 C35 C36 176.8(7) . . . . ? C34 C35 C36 C37 1.8(11) . . . . ? C35 C36 C37 C38 1.1(12) . . . . ? C36 C37 C38 C39 -2.8(13) . . . . ? C37 C38 C39 C34 1.5(12) . . . . ? C35 C34 C39 C38 1.3(11) . . . . ? C33 C34 C39 C38 -178.5(7) . . . . ? O4 C40 C41 C53 177.5(7) . . . . ? O3 C40 C41 C53 -0.1(10) . . . . ? O4 C40 C41 C45 -0.5(11) . . . . ? O3 C40 C41 C45 -178.0(7) . . . . ? C53 C42 C43 C44 4(3) . . . . ? C42 C43 C44 C45 -4(3) . . . . ? C53 C41 C45 C44 -1.5(13) . . . . ? C40 C41 C45 C44 176.4(8) . . . . ? C43 C44 C45 C41 3.2(19) . . . . ? O2 C46 C47 C48 -177.0(8) . . . . ? O1 C46 C47 C48 3.8(11) . . . . ? Zn1 C46 C47 C48 -48(10) . . . . ? O2 C46 C47 C52 3.7(11) . . . . ? O1 C46 C47 C52 -175.5(7) . . . . ? Zn1 C46 C47 C52 133(10) . . . . ? C52 C47 C48 C49 -2.9(15) . . . . ? C46 C47 C48 C49 177.8(10) . . . . ? C47 C48 C49 C50 5(2) . . . . ? C48 C49 C50 C51 -4(2) . . . . ? C49 C50 C51 C52 1.2(16) . . . . ? C50 C51 C52 C47 0.4(13) . . . . ? C48 C47 C52 C51 0.5(12) . . . . ? C46 C47 C52 C51 179.8(7) . . . . ? C43 C42 C53 C41 -1.8(18) . . . . ? C45 C41 C53 C42 0.9(13) . . . . ? C40 C41 C53 C42 -177.1(9) . . . . ? C2 C1 N1 C5 -4.0(9) . . . . ? C2 C1 N1 Zn1 175.1(4) . . . . ? C4 C5 N1 C1 3.1(10) . . . . ? C4 C5 N1 Zn1 -176.2(5) . . . . ? C10 C11 N2 C7 -1.6(15) . . . . ? C10 C11 N2 Zn2 -177.1(9) . . . . ? C8 C7 N2 C11 -0.9(11) . . . . ? C8 C7 N2 Zn2 174.6(5) . . . . ? C20 C19 N4 C23 0.6(8) . . . . ? C20 C19 N4 Zn2 179.3(4) . . . 1_655 ? C22 C23 N4 C19 -0.7(9) . . . . ? C22 C23 N4 Zn2 -179.3(5) . . . 1_655 ? C16 C17 N3 C13 -0.3(9) . . . . ? C16 C17 N3 Zn1 176.6(5) . . . 1_655 ? C14 C13 N3 C17 1.2(9) . . . . ? C14 C13 N3 Zn1 -175.9(5) . . . 1_655 ? O2 C46 O1 Zn1 3.5(7) . . . . ? C47 C46 O1 Zn1 -177.3(5) . . . . ? O1 C46 O2 Zn1 -3.5(7) . . . . ? C47 C46 O2 Zn1 177.3(6) . . . . ? O4 C40 O3 Zn1 -8.2(8) . . . . ? C41 C40 O3 Zn1 169.3(4) . . . . ? O6 C33 O5 Zn2 8.1(8) . . . . ? C34 C33 O5 Zn2 -169.9(7) . . . . ? O5 C33 O6 Zn2 -9.6(9) . . . . ? C34 C33 O6 Zn2 168.6(5) . . . . ? O8 C26 O7 Zn2 0.9(11) . . . . ? C27 C26 O7 Zn2 -178.0(5) . . . . ? C9 C8 O9 C12 7.9(10) . . . . ? C7 C8 O9 C12 -171.4(5) . . . . ? C25 C12 O9 C8 -170.0(5) . . . . ? C1 C2 O10 C6 -178.9(5) . . . . ? C3 C2 O10 C6 -0.7(8) . . . . ? C25 C6 O10 C2 -173.5(5) . . . . ? C15 C14 O11 C18 -12.1(9) . . . . ? C13 C14 O11 C18 168.8(5) . . . . ? C25 C18 O11 C14 177.0(5) . . . . ? C21 C20 O12 C24 -170.8(5) . . . . ? C19 C20 O12 C24 9.2(8) . . . . ? C25 C24 O12 C20 179.9(5) . . . . ? C40 O3 Zn1 N1 175.3(4) . . . . ? C40 O3 Zn1 N3 -81.8(4) . . . 1_455 ? C40 O3 Zn1 O1 78.4(4) . . . . ? C40 O3 Zn1 O2 34.5(7) . . . . ? C40 O3 Zn1 C46 67.0(5) . . . . ? C1 N1 Zn1 O3 140.8(5) . . . . ? C5 N1 Zn1 O3 -40.0(5) . . . . ? C1 N1 Zn1 N3 41.5(5) . . . 1_455 ? C5 N1 Zn1 N3 -139.3(5) . . . 1_455 ? C1 N1 Zn1 O1 -114.5(5) . . . . ? C5 N1 Zn1 O1 64.7(5) . . . . ? C1 N1 Zn1 O2 -54.0(5) . . . . ? C5 N1 Zn1 O2 125.2(5) . . . . ? C1 N1 Zn1 C46 -83.9(5) . . . . ? C5 N1 Zn1 C46 95.3(5) . . . . ? C46 O1 Zn1 O3 -163.5(4) . . . . ? C46 O1 Zn1 N1 97.9(4) . . . . ? C46 O1 Zn1 N3 -27.2(7) . . . 1_455 ? C46 O1 Zn1 O2 -2.0(4) . . . . ? C46 O2 Zn1 O3 52.9(7) . . . . ? C46 O2 Zn1 N1 -87.4(4) . . . . ? C46 O2 Zn1 N3 170.0(4) . . . 1_455 ? C46 O2 Zn1 O1 2.0(4) . . . . ? O2 C46 Zn1 O3 -154.5(4) . . . . ? O1 C46 Zn1 O3 22.1(5) . . . . ? C47 C46 Zn1 O3 75(10) . . . . ? O2 C46 Zn1 N1 97.7(4) . . . . ? O1 C46 Zn1 N1 -85.7(4) . . . . ? C47 C46 Zn1 N1 -33(10) . . . . ? O2 C46 Zn1 N3 -11.8(5) . . . 1_455 ? O1 C46 Zn1 N3 164.8(4) . . . 1_455 ? C47 C46 Zn1 N3 -142(10) . . . 1_455 ? O2 C46 Zn1 O1 -176.6(7) . . . . ? C47 C46 Zn1 O1 53(10) . . . . ? O1 C46 Zn1 O2 176.6(7) . . . . ? C47 C46 Zn1 O2 -130(10) . . . . ? C26 O7 Zn2 N2 -49.3(7) . . . . ? C26 O7 Zn2 O6 173.7(6) . . . . ? C26 O7 Zn2 N4 65.4(6) . . . 1_455 ? C26 O7 Zn2 O5 -135.7(6) . . . . ? C26 O7 Zn2 C33 -157.1(6) . . . . ? C11 N2 Zn2 O7 -19.0(8) . . . . ? C7 N2 Zn2 O7 165.6(5) . . . . ? C11 N2 Zn2 O6 124.7(7) . . . . ? C7 N2 Zn2 O6 -50.7(6) . . . . ? C11 N2 Zn2 N4 -135.3(7) . . . 1_455 ? C7 N2 Zn2 N4 49.3(5) . . . 1_455 ? C11 N2 Zn2 O5 70.9(7) . . . . ? C7 N2 Zn2 O5 -104.5(5) . . . . ? C11 N2 Zn2 C33 98.0(8) . . . . ? C7 N2 Zn2 C33 -77.4(6) . . . . ? C33 O6 Zn2 O7 71.7(6) . . . . ? C33 O6 Zn2 N2 -68.8(6) . . . . ? C33 O6 Zn2 N4 -174.7(5) . . . 1_455 ? C33 O6 Zn2 O5 4.7(5) . . . . ? C33 O5 Zn2 O7 -134.8(5) . . . . ? C33 O5 Zn2 N2 108.3(5) . . . . ? C33 O5 Zn2 O6 -4.7(5) . . . . ? C33 O5 Zn2 N4 -3.5(7) . . . 1_455 ? O6 C33 Zn2 O7 -122.1(6) . . . . ? O5 C33 Zn2 O7 49.5(5) . . . . ? C34 C33 Zn2 O7 -164(2) . . . . ? O6 C33 Zn2 N2 116.3(5) . . . . ? O5 C33 Zn2 N2 -72.0(5) . . . . ? C34 C33 Zn2 N2 74(2) . . . . ? O5 C33 Zn2 O6 171.7(8) . . . . ? C34 C33 Zn2 O6 -41.8(19) . . . . ? O6 C33 Zn2 N4 6.4(6) . . . 1_455 ? O5 C33 Zn2 N4 178.1(4) . . . 1_455 ? C34 C33 Zn2 N4 -35(2) . . . 1_455 ? O6 C33 Zn2 O5 -171.7(8) . . . . ? C34 C33 Zn2 O5 146(2) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.573 _refine_diff_density_min -1.154 _refine_diff_density_rms 0.142 data_compound3 _database_code_depnum_ccdc_archive 'CCDC 871663' #TrackingRef 'web_deposit_cif_file_0_BaoLi_1331785868.all.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C57 H40 N4 O20 Zn4' _chemical_formula_weight 1362.49 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 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 monoclinic _symmetry_space_group_name_H-M P2/m loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' '-x, -y, -z' 'x, -y, z' _cell_length_a 13.3766(16) _cell_length_b 15.5057(15) _cell_length_c 14.3145(19) _cell_angle_alpha 90.00 _cell_angle_beta 112.973(14) _cell_angle_gamma 90.00 _cell_volume 2733.5(6) _cell_formula_units_Z 1 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 0.828 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 776 _exptl_absorpt_coefficient_mu 1.443 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.787 _exptl_absorpt_correction_T_max 0.866 _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET) (compiled Apr 27 2007,17:53:11) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'Oxford Gemini S Ultra' _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 4050 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0590 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 3.35 _diffrn_reflns_theta_max 59.85 _reflns_number_total 4050 _reflns_number_gt 2544 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlis CCD, Oxford Diffraction Ltd.' _computing_cell_refinement 'CrysAlis RED, Oxford Diffraction Ltd.' _computing_data_reduction 'CrysAlis RED, Oxford Diffraction Ltd.' _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^)+(0.2000P)^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 4050 _refine_ls_number_parameters 260 _refine_ls_number_restraints 18 _refine_ls_R_factor_all 0.1371 _refine_ls_R_factor_gt 0.1177 _refine_ls_wR_factor_ref 0.3260 _refine_ls_wR_factor_gt 0.3064 _refine_ls_goodness_of_fit_ref 1.197 _refine_ls_restrained_S_all 1.203 _refine_ls_shift/su_max 0.014 _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 Zn1 Zn -0.43103(7) -0.5000 -0.55935(7) 0.0355(5) Uani 1 2 d S . . Zn2 Zn -0.92635(8) 0.0000 -1.05383(7) 0.0383(5) Uani 1 2 d S . . O1 O -0.6551(4) 0.4080(4) -0.5396(4) 0.0660(14) Uani 1 1 d . . . O2 O -0.5448(4) 0.4090(3) -0.6274(4) 0.0655(14) Uani 1 1 d . . . O3 O -0.9710(4) 0.0919(3) -0.8633(4) 0.0721(16) Uani 1 1 d . . . O4 O -0.8574(5) 0.0897(4) -0.9470(5) 0.0829(18) Uani 1 1 d . . . O5 O -0.3999(12) -0.3849(10) -0.8987(12) 0.122(5) Uani 0.50 1 d P . . O6 O -0.5999(13) -0.1613(11) -1.0996(11) 0.134(6) Uani 0.50 1 d P . . C3 C -0.2739(12) -0.5000 -0.8095(15) 0.118(5) Uani 1 2 d S . . H3A H -0.2623 -0.5461 -0.8489 0.141 Uiso 0.50 1 d PR . . C4 C -0.4829(19) -0.3341(14) -0.9121(14) 0.106(7) Uani 0.50 1 d P . . H4A H -0.4675 -0.2920 -0.8592 0.127 Uiso 0.50 1 d PR . . H4B H -0.5451 -0.3673 -0.9163 0.127 Uiso 0.50 1 d PR . . C10 C -0.600(2) -0.2157(17) -1.0213(15) 0.143(10) Uani 0.50 1 d P . . H10A H -0.6696 -0.2427 -1.0440 0.171 Uiso 0.50 1 d PR . . H10B H -0.5879 -0.1847 -0.9599 0.171 Uiso 0.50 1 d PR . . C11 C -0.5000 -0.286(2) -1.0000 0.110(9) Uani 0.50 2 d SPU . . C12 C -0.6655(6) 0.2796(7) -0.7537(6) 0.081(3) Uani 1 1 d . . . H12A H -0.5995 0.2981 -0.7592 0.098 Uiso 1 1 d R . . C13 C -0.7326(7) 0.2179(7) -0.8222(7) 0.085(3) Uani 1 1 d . . . H13A H -0.7166 0.1988 -0.8787 0.102 Uiso 1 1 d R . . C14 C -0.8200(5) 0.1860(4) -0.8071(5) 0.0518(16) Uani 1 1 d . . . C15 C -0.8490(6) 0.2187(5) -0.7308(6) 0.066(2) Uani 1 1 d . . . H15A H -0.9141 0.1993 -0.7241 0.079 Uiso 1 1 d R . . C16 C -0.7836(6) 0.2795(6) -0.6651(6) 0.065(2) Uani 1 1 d . . . H16A H -0.7997 0.2986 -0.6087 0.078 Uiso 1 1 d R . . C17 C -0.6942(6) 0.3131(4) -0.6792(4) 0.0523(17) Uani 1 1 d . . . C18 C -0.6247(5) 0.3829(4) -0.6108(5) 0.0473(16) Uani 1 1 d . . . C19 C -0.8870(5) 0.1175(4) -0.8781(5) 0.0550(19) Uani 1 1 d . . . N2 N -0.8151(9) 0.0000 -1.1106(8) 0.097(4) Uani 1 2 d S . . N1 N -0.3589(7) -0.5000 -0.6613(7) 0.065(2) Uani 1 2 d S . . C5 C -0.7466(12) -0.0801(10) -1.0851(11) 0.072(4) Uani 0.50 1 d P . . H5A H -0.7476 -0.1166 -1.0313 0.086 Uiso 0.50 1 d PR . . C6 C -0.6802(16) -0.1014(12) -1.1383(11) 0.083(5) Uani 0.50 1 d P . . C9 C -0.816(2) 0.0336(16) -1.192(2) 0.127(9) Uani 0.50 1 d PU . . C8 C -0.757(2) 0.0000 -1.2512(14) 0.126(6) Uani 1 2 d S . . C7 C -0.682(2) -0.0474(15) -1.2086(17) 0.120(9) Uani 0.50 1 d P . . H7A H -0.6172 -0.0411 -1.2216 0.144 Uiso 0.50 1 d PR . . C1 C -0.4008(12) -0.4414(9) -0.7389(10) 0.060(4) Uani 0.50 1 d P . . H1A H -0.4482 -0.3957 -0.7367 0.072 Uiso 0.50 1 d PR . . C1A C -0.2737(12) -0.4514(13) -0.6525(12) 0.079(5) Uani 0.50 1 d P . . H1AA H -0.2477 -0.4099 -0.5985 0.095 Uiso 0.50 1 d PR . . C2 C -0.3500(19) -0.4388(12) -0.8056(18) 0.109(7) Uani 0.50 1 d P . . C2A C -0.2245(15) -0.4544(14) -0.7202(17) 0.097(6) Uani 0.50 1 d PU . . H2AA H -0.1562 -0.4262 -0.7060 0.116 Uiso 0.50 1 d PR . . H9AA H -0.8706 0.0812 -1.2167 0.116 Uiso 0.50 1 d PR . . H8AA H -0.7766 0.0140 -1.3257 0.116 Uiso 0.50 1 d PR . . 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 0.0332(7) 0.0218(7) 0.0375(7) 0.000 -0.0015(5) 0.000 Zn2 0.0387(8) 0.0188(7) 0.0392(7) 0.000 -0.0045(5) 0.000 O1 0.060(3) 0.059(3) 0.068(3) -0.031(2) 0.013(3) -0.010(2) O2 0.071(3) 0.060(3) 0.061(3) -0.017(2) 0.021(3) -0.035(3) O3 0.070(3) 0.042(3) 0.080(3) -0.026(2) 0.004(3) -0.029(3) O4 0.083(4) 0.077(4) 0.080(4) -0.036(3) 0.023(3) -0.018(3) O5 0.151(12) 0.129(12) 0.149(12) 0.023(10) 0.128(11) 0.041(10) O6 0.187(13) 0.144(13) 0.150(11) 0.084(11) 0.152(12) 0.074(11) C3 0.080(9) 0.135(15) 0.137(14) 0.000 0.041(10) 0.000 C4 0.157(18) 0.103(14) 0.107(13) 0.017(11) 0.105(14) 0.023(14) C10 0.23(3) 0.16(2) 0.083(12) 0.010(13) 0.112(16) 0.04(2) C11 0.116(12) 0.130(13) 0.104(11) 0.000 0.065(9) 0.000 C12 0.053(4) 0.101(7) 0.084(5) -0.047(5) 0.021(4) -0.047(5) C13 0.082(6) 0.096(7) 0.080(5) -0.053(5) 0.036(5) -0.046(5) C14 0.051(4) 0.038(4) 0.051(3) -0.008(3) 0.004(3) -0.004(3) C15 0.069(5) 0.048(4) 0.072(4) -0.022(4) 0.018(4) -0.023(4) C16 0.053(4) 0.073(5) 0.072(4) -0.021(4) 0.028(4) -0.024(4) C17 0.066(4) 0.036(3) 0.040(3) -0.009(2) 0.005(3) -0.003(3) C18 0.038(3) 0.036(3) 0.049(3) 0.010(3) -0.003(3) 0.000(3) C19 0.047(4) 0.032(3) 0.056(4) 0.004(3) -0.012(3) -0.008(3) N2 0.080(7) 0.094(8) 0.074(6) 0.000 -0.018(6) 0.000 N1 0.056(5) 0.062(6) 0.067(5) 0.000 0.012(4) 0.000 C5 0.072(9) 0.073(11) 0.071(8) 0.051(8) 0.029(8) 0.039(8) C6 0.122(14) 0.072(11) 0.066(9) 0.016(8) 0.049(10) 0.013(11) C9 0.130(11) 0.104(12) 0.126(11) 0.013(8) 0.027(8) 0.020(8) C8 0.160(18) 0.147(19) 0.091(11) 0.000 0.073(13) 0.000 C7 0.21(3) 0.090(14) 0.114(16) 0.047(12) 0.12(2) 0.016(16) C1 0.079(9) 0.060(9) 0.065(8) 0.016(6) 0.053(8) 0.027(7) C1A 0.059(9) 0.106(13) 0.070(9) -0.030(9) 0.024(8) -0.011(9) C2 0.146(18) 0.060(12) 0.144(17) 0.029(11) 0.084(16) 0.033(12) C2A 0.077(8) 0.108(10) 0.117(9) -0.038(7) 0.049(7) -0.032(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 O2 2.024(5) 1_545 ? Zn1 O2 2.024(4) 4 ? Zn1 O1 2.024(5) 3_454 ? Zn1 O1 2.024(5) 2_444 ? Zn1 N1 2.039(10) . ? Zn1 Zn1 2.956(2) 3_444 ? Zn2 N2 1.954(15) . ? Zn2 O4 2.006(5) . ? Zn2 O4 2.006(5) 4 ? Zn2 O3 2.012(4) 3_353 ? Zn2 O3 2.012(4) 2_353 ? Zn2 Zn2 2.937(2) 3_353 ? O1 C18 1.295(9) . ? O1 Zn1 2.024(5) 3_454 ? O2 C18 1.250(8) . ? O2 Zn1 2.024(4) 1_565 ? O3 C19 1.285(9) . ? O3 Zn2 2.012(4) 3_353 ? O4 C19 1.272(10) . ? O5 C4 1.31(2) . ? O5 C2 1.49(2) . ? O6 C6 1.36(2) . ? O6 C10 1.40(2) . ? C3 C2A 1.38(2) . ? C3 C2A 1.38(2) 4_545 ? C3 C2 1.41(2) 4_545 ? C3 C2 1.41(2) . ? C3 H3A 0.9599 . ? C4 C11 1.40(3) . ? C4 H4A 0.9600 . ? C4 H4B 0.9601 . ? C10 C11 1.65(3) . ? C10 H10A 0.9600 . ? C10 H10B 0.9601 . ? C11 C4 1.40(3) 2_453 ? C11 C10 1.65(3) 2_453 ? C12 C17 1.369(11) . ? C12 C13 1.412(11) . ? C12 H12A 0.9600 . ? C13 C14 1.363(11) . ? C13 H13A 0.9599 . ? C14 C15 1.389(11) . ? C14 C19 1.501(9) . ? C15 C16 1.377(11) . ? C15 H15A 0.9600 . ? C16 C17 1.390(10) . ? C16 H16A 0.9600 . ? C17 C18 1.511(9) . ? N2 C9 1.27(3) 4 ? N2 C9 1.27(3) . ? N2 C5 1.502(15) 4 ? N2 C5 1.502(15) . ? N1 C1A 1.331(18) . ? N1 C1A 1.331(18) 4_545 ? N1 C1 1.374(14) 4_545 ? N1 C1 1.374(14) . ? C5 C6 1.42(2) . ? C5 C9 1.62(3) 4 ? C5 H5A 0.9600 . ? C6 C7 1.30(2) . ? C9 C9 1.04(5) 4 ? C9 C8 1.47(3) . ? C9 C5 1.62(3) 4 ? C9 C7 1.91(4) 4 ? C9 H9AA 1.0006 . ? C8 C7 1.20(3) 4 ? C8 C7 1.20(3) . ? C8 C9 1.47(3) 4 ? C8 H8AA 1.0163 . ? C7 C7 1.47(5) 4 ? C7 C9 1.91(4) 4 ? C7 H7A 0.9600 . ? C1 C2 1.37(2) . ? C1 C1A 1.67(2) . ? C1 C1 1.82(3) 4_545 ? C1 H1A 0.9600 . ? C1A C2A 1.37(3) . ? C1A C1A 1.51(4) 4_545 ? C1A C2A 2.00(3) 4_545 ? C1A H1AA 0.9601 . ? C2 C2A 1.66(3) . ? C2 C2 1.90(4) 4_545 ? C2A C2A 1.41(4) 4_545 ? C2A C1A 2.00(3) 4_545 ? C2A H2AA 0.9600 . ? 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 Zn1 O2 88.3(3) 1_545 4 ? O2 Zn1 O1 160.7(2) 1_545 3_454 ? O2 Zn1 O1 87.8(2) 4 3_454 ? O2 Zn1 O1 87.8(2) 1_545 2_444 ? O2 Zn1 O1 160.7(2) 4 2_444 ? O1 Zn1 O1 89.7(3) 3_454 2_444 ? O2 Zn1 N1 97.6(2) 1_545 . ? O2 Zn1 N1 97.6(2) 4 . ? O1 Zn1 N1 101.7(2) 3_454 . ? O1 Zn1 N1 101.7(2) 2_444 . ? O2 Zn1 Zn1 75.89(16) 1_545 3_444 ? O2 Zn1 Zn1 75.89(16) 4 3_444 ? O1 Zn1 Zn1 84.83(16) 3_454 3_444 ? O1 Zn1 Zn1 84.83(16) 2_444 3_444 ? N1 Zn1 Zn1 170.7(2) . 3_444 ? N2 Zn2 O4 96.8(3) . . ? N2 Zn2 O4 96.8(3) . 4 ? O4 Zn2 O4 87.8(4) . 4 ? N2 Zn2 O3 102.1(3) . 3_353 ? O4 Zn2 O3 160.9(3) . 3_353 ? O4 Zn2 O3 87.9(3) 4 3_353 ? N2 Zn2 O3 102.1(3) . 2_353 ? O4 Zn2 O3 87.9(3) . 2_353 ? O4 Zn2 O3 160.9(3) 4 2_353 ? O3 Zn2 O3 90.1(3) 3_353 2_353 ? N2 Zn2 Zn2 173.6(3) . 3_353 ? O4 Zn2 Zn2 78.63(19) . 3_353 ? O4 Zn2 Zn2 78.63(19) 4 3_353 ? O3 Zn2 Zn2 82.30(19) 3_353 3_353 ? O3 Zn2 Zn2 82.30(19) 2_353 3_353 ? C18 O1 Zn1 119.7(4) . 3_454 ? C18 O2 Zn1 132.2(5) . 1_565 ? C19 O3 Zn2 124.2(5) . 3_353 ? C19 O4 Zn2 129.5(5) . . ? C4 O5 C2 121.6(13) . . ? C6 O6 C10 119.4(14) . . ? C2A C3 C2A 62(2) . 4_545 ? C2A C3 C2 113.6(19) . 4_545 ? C2A C3 C2 73.2(15) 4_545 4_545 ? C2A C3 C2 73.2(15) . . ? C2A C3 C2 113.6(19) 4_545 . ? C2 C3 C2 85(2) 4_545 . ? C2A C3 H3A 142.7 . . ? C2A C3 H3A 92.0 4_545 . ? C2 C3 H3A 78.8 4_545 . ? C2 C3 H3A 144.1 . . ? C11 C4 O5 106.4(15) . . ? C11 C4 H4A 104.7 . . ? O5 C4 H4A 112.6 . . ? C11 C4 H4B 113.3 . . ? O5 C4 H4B 110.6 . . ? H4A C4 H4B 109.2 . . ? O6 C10 C11 107.1(15) . . ? O6 C10 H10A 107.1 . . ? C11 C10 H10A 112.6 . . ? O6 C10 H10B 112.3 . . ? C11 C10 H10B 109.2 . . ? H10A C10 H10B 108.5 . . ? C4 C11 C4 116(3) . 2_453 ? C4 C11 C10 110.3(13) . 2_453 ? C4 C11 C10 110.7(11) 2_453 2_453 ? C4 C11 C10 110.7(11) . . ? C4 C11 C10 110.3(13) 2_453 . ? C10 C11 C10 98(3) 2_453 . ? C17 C12 C13 120.2(7) . . ? C17 C12 H12A 119.8 . . ? C13 C12 H12A 120.1 . . ? C14 C13 C12 119.2(7) . . ? C14 C13 H13A 120.5 . . ? C12 C13 H13A 120.3 . . ? C13 C14 C15 120.8(7) . . ? C13 C14 C19 118.2(7) . . ? C15 C14 C19 120.9(7) . . ? C16 C15 C14 119.3(7) . . ? C16 C15 H15A 120.3 . . ? C14 C15 H15A 120.4 . . ? C15 C16 C17 120.7(7) . . ? C15 C16 H16A 119.7 . . ? C17 C16 H16A 119.6 . . ? C12 C17 C16 119.3(7) . . ? C12 C17 C18 119.2(7) . . ? C16 C17 C18 121.4(6) . . ? O2 C18 O1 127.4(6) . . ? O2 C18 C17 117.7(6) . . ? O1 C18 C17 115.0(6) . . ? O4 C19 O3 125.4(6) . . ? O4 C19 C14 118.7(7) . . ? O3 C19 C14 115.9(7) . . ? C9 N2 C9 48(2) 4 . ? C9 N2 C5 110.4(17) 4 4 ? C9 N2 C5 70.7(14) . 4 ? C9 N2 C5 70.7(13) 4 . ? C9 N2 C5 110.4(16) . . ? C5 N2 C5 111.6(15) 4 . ? C9 N2 Zn2 130.1(15) 4 . ? C9 N2 Zn2 130.1(14) . . ? C5 N2 Zn2 113.0(8) 4 . ? C5 N2 Zn2 113.0(8) . . ? C1A N1 C1A 69.0(16) . 4_545 ? C1A N1 C1 121.0(11) . 4_545 ? C1A N1 C1 76.4(11) 4_545 4_545 ? C1A N1 C1 76.4(11) . . ? C1A N1 C1 121.0(11) 4_545 . ? C1 N1 C1 82.8(13) 4_545 . ? C1A N1 Zn1 124.0(8) . . ? C1A N1 Zn1 124.0(8) 4_545 . ? C1 N1 Zn1 115.0(7) 4_545 . ? C1 N1 Zn1 115.0(7) . . ? C6 C5 N2 120.9(12) . . ? C6 C5 C9 81.1(15) . 4 ? N2 C5 C9 47.9(11) . 4 ? C6 C5 H5A 120.2 . . ? N2 C5 H5A 118.9 . . ? C9 C5 H5A 147.0 4 . ? C7 C6 O6 121.7(19) . . ? C7 C6 C5 116.1(18) . . ? O6 C6 C5 120.0(12) . . ? C9 C9 N2 65.8(12) 4 . ? C9 C9 C8 69.2(11) 4 . ? N2 C9 C8 124.8(19) . . ? C9 C9 C5 116.5(11) 4 4 ? N2 C9 C5 61.4(12) . 4 ? C8 C9 C5 118(2) . 4 ? C9 C9 C7 96.4(11) 4 4 ? N2 C9 C7 119.1(19) . 4 ? C8 C9 C7 38.7(11) . 4 ? C5 C9 C7 81.2(14) 4 4 ? C9 C9 H9AA 137.5 4 . ? N2 C9 H9AA 112.0 . . ? C8 C9 H9AA 122.7 . . ? C5 C9 H9AA 94.5 4 . ? C7 C9 H9AA 117.5 4 . ? C7 C8 C7 76(3) 4 . ? C7 C8 C9 117.1(19) 4 4 ? C7 C8 C9 91.1(16) . 4 ? C7 C8 C9 91.1(16) 4 . ? C7 C8 C9 117.1(19) . . ? C9 C8 C9 42(2) 4 . ? C7 C8 H8AA 103.3 4 . ? C7 C8 H8AA 119.5 . . ? C9 C8 H8AA 134.6 4 . ? C9 C8 H8AA 123.4 . . ? C8 C7 C6 123(2) . . ? C8 C7 C7 52.1(15) . 4 ? C6 C7 C7 130.0(14) . 4 ? C8 C7 C9 50.2(15) . 4 ? C6 C7 C9 73.2(15) . 4 ? C7 C7 C9 83.6(11) 4 4 ? C8 C7 H7A 118.3 . . ? C6 C7 H7A 118.0 . . ? C7 C7 H7A 84.1 4 . ? C9 C7 H7A 167.2 4 . ? C2 C1 N1 115.3(13) . . ? C2 C1 C1A 83.2(13) . . ? N1 C1 C1A 50.6(9) . . ? C2 C1 C1 91.7(10) . 4_545 ? N1 C1 C1 48.6(7) . 4_545 ? C1A C1 C1 84.7(8) . 4_545 ? C2 C1 H1A 120.9 . . ? N1 C1 H1A 121.8 . . ? C1A C1 H1A 122.5 . . ? C1 C1 H1A 137.6 4_545 . ? C2A C1A N1 123.0(15) . . ? C2A C1A C1A 88.0(13) . 4_545 ? N1 C1A C1A 55.5(8) . 4_545 ? C2A C1A C1 96.3(13) . . ? N1 C1A C1 52.9(8) . . ? C1A C1A C1 95.3(8) 4_545 . ? C2A C1A C2A 44.9(15) . 4_545 ? N1 C1A C2A 88.4(11) . 4_545 ? C1A C1A C2A 43.1(8) 4_545 4_545 ? C1 C1A C2A 98.1(10) . 4_545 ? C2A C1A H1AA 118.0 . . ? N1 C1A H1AA 118.9 . . ? C1A C1A H1AA 132.0 4_545 . ? C1 C1A H1AA 118.6 . . ? C2A C1A H1AA 142.5 4_545 . ? C1 C2 C3 124.7(16) . . ? C1 C2 O5 117.9(15) . . ? C3 C2 O5 114.8(18) . . ? C1 C2 C2A 96.7(15) . . ? C3 C2 C2A 52.6(12) . . ? O5 C2 C2A 135.1(17) . . ? C1 C2 C2 88.3(10) . 4_545 ? C3 C2 C2 47.6(10) . 4_545 ? O5 C2 C2 124.1(11) . 4_545 ? C2A C2 C2 81.6(10) . 4_545 ? C1A C2A C3 119.0(16) . . ? C1A C2A C2A 92.0(13) . 4_545 ? C3 C2A C2A 59.2(10) . 4_545 ? C1A C2A C2 83.6(14) . . ? C3 C2A C2 54.2(11) . . ? C2A C2A C2 98.4(10) 4_545 . ? C1A C2A C1A 48.8(15) . 4_545 ? C3 C2A C1A 86.9(12) . 4_545 ? C2A C2A C1A 43.1(8) 4_545 4_545 ? C2 C2A C1A 91.9(11) . 4_545 ? C1A C2A H2AA 120.9 . . ? C3 C2A H2AA 120.1 . . ? C2A C2A H2AA 117.1 4_545 . ? C2 C2A H2AA 133.9 . . ? C1A C2A H2AA 134.0 4_545 . ? 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 N2 Zn2 O4 C19 -176.0(7) . . . . ? O4 Zn2 O4 C19 -79.4(7) 4 . . . ? O3 Zn2 O4 C19 -2.3(13) 3_353 . . . ? O3 Zn2 O4 C19 82.0(7) 2_353 . . . ? Zn2 Zn2 O4 C19 -0.5(6) 3_353 . . . ? C2 O5 C4 C11 172.9(19) . . . . ? C6 O6 C10 C11 174.6(19) . . . . ? O5 C4 C11 C4 56.5(14) . . . 2_453 ? O5 C4 C11 C10 -70(3) . . . 2_453 ? O5 C4 C11 C10 -177(2) . . . . ? O6 C10 C11 C4 171(2) . . . . ? O6 C10 C11 C4 -60(3) . . . 2_453 ? O6 C10 C11 C10 55.5(16) . . . 2_453 ? C17 C12 C13 C14 -6.5(16) . . . . ? C12 C13 C14 C15 5.5(15) . . . . ? C12 C13 C14 C19 -177.1(8) . . . . ? C13 C14 C15 C16 -4.8(14) . . . . ? C19 C14 C15 C16 177.9(7) . . . . ? C14 C15 C16 C17 5.0(14) . . . . ? C13 C12 C17 C16 6.7(15) . . . . ? C13 C12 C17 C18 -176.3(8) . . . . ? C15 C16 C17 C12 -6.0(14) . . . . ? C15 C16 C17 C18 177.0(7) . . . . ? Zn1 O2 C18 O1 -1.8(11) 1_565 . . . ? Zn1 O2 C18 C17 179.3(4) 1_565 . . . ? Zn1 O1 C18 O2 0.3(9) 3_454 . . . ? Zn1 O1 C18 C17 179.2(4) 3_454 . . . ? C12 C17 C18 O2 2.1(10) . . . . ? C16 C17 C18 O2 179.0(7) . . . . ? C12 C17 C18 O1 -176.9(7) . . . . ? C16 C17 C18 O1 0.0(9) . . . . ? Zn2 O4 C19 O3 0.0(11) . . . . ? Zn2 O4 C19 C14 -179.8(5) . . . . ? Zn2 O3 C19 O4 0.9(10) 3_353 . . . ? Zn2 O3 C19 C14 -179.3(4) 3_353 . . . ? C13 C14 C19 O4 2.5(10) . . . . ? C15 C14 C19 O4 179.8(7) . . . . ? C13 C14 C19 O3 -177.4(8) . . . . ? C15 C14 C19 O3 0.0(9) . . . . ? O4 Zn2 N2 C9 -168.2(16) . . . 4 ? O4 Zn2 N2 C9 103.3(16) 4 . . 4 ? O3 Zn2 N2 C9 13.9(16) 3_353 . . 4 ? O3 Zn2 N2 C9 -78.8(16) 2_353 . . 4 ? Zn2 Zn2 N2 C9 147.6(16) 3_353 . . 4 ? O4 Zn2 N2 C9 -103.3(16) . . . . ? O4 Zn2 N2 C9 168.2(16) 4 . . . ? O3 Zn2 N2 C9 78.8(16) 3_353 . . . ? O3 Zn2 N2 C9 -13.9(16) 2_353 . . . ? Zn2 Zn2 N2 C9 -147.6(16) 3_353 . . . ? O4 Zn2 N2 C5 -19.7(9) . . . 4 ? O4 Zn2 N2 C5 -108.3(9) 4 . . 4 ? O3 Zn2 N2 C5 162.4(9) 3_353 . . 4 ? O3 Zn2 N2 C5 69.6(9) 2_353 . . 4 ? Zn2 Zn2 N2 C5 -64.0(9) 3_353 . . 4 ? O4 Zn2 N2 C5 108.3(9) . . . . ? O4 Zn2 N2 C5 19.7(9) 4 . . . ? O3 Zn2 N2 C5 -69.6(9) 3_353 . . . ? O3 Zn2 N2 C5 -162.4(9) 2_353 . . . ? Zn2 Zn2 N2 C5 64.0(9) 3_353 . . . ? O2 Zn1 N1 C1A -178.4(11) 1_545 . . . ? O2 Zn1 N1 C1A 92.2(11) 4 . . . ? O1 Zn1 N1 C1A 3.0(11) 3_454 . . . ? O1 Zn1 N1 C1A -89.1(11) 2_444 . . . ? Zn1 Zn1 N1 C1A 136.9(11) 3_444 . . . ? O2 Zn1 N1 C1A -92.2(11) 1_545 . . 4_545 ? O2 Zn1 N1 C1A 178.4(11) 4 . . 4_545 ? O1 Zn1 N1 C1A 89.1(11) 3_454 . . 4_545 ? O1 Zn1 N1 C1A -3.0(11) 2_444 . . 4_545 ? Zn1 Zn1 N1 C1A -136.9(11) 3_444 . . 4_545 ? O2 Zn1 N1 C1 -2.2(8) 1_545 . . 4_545 ? O2 Zn1 N1 C1 -91.5(8) 4 . . 4_545 ? O1 Zn1 N1 C1 179.2(8) 3_454 . . 4_545 ? O1 Zn1 N1 C1 87.1(8) 2_444 . . 4_545 ? Zn1 Zn1 N1 C1 -46.8(8) 3_444 . . 4_545 ? O2 Zn1 N1 C1 91.5(8) 1_545 . . . ? O2 Zn1 N1 C1 2.2(8) 4 . . . ? O1 Zn1 N1 C1 -87.1(8) 3_454 . . . ? O1 Zn1 N1 C1 -179.2(8) 2_444 . . . ? Zn1 Zn1 N1 C1 46.8(8) 3_444 . . . ? C9 N2 C5 C6 38(2) 4 . . . ? C9 N2 C5 C6 10(2) . . . . ? C5 N2 C5 C6 -67(2) 4 . . . ? Zn2 N2 C5 C6 164.8(14) . . . . ? C9 N2 C5 C9 -28.4(16) . . . 4 ? C5 N2 C5 C9 -105.0(19) 4 . . 4 ? Zn2 N2 C5 C9 126.3(15) . . . 4 ? C10 O6 C6 C7 178(2) . . . . ? C10 O6 C6 C5 15(3) . . . . ? N2 C5 C6 C7 1(3) . . . . ? C9 C5 C6 C7 28(2) 4 . . . ? N2 C5 C6 O6 164.1(16) . . . . ? C9 C5 C6 O6 -168(2) 4 . . . ? C5 N2 C9 C9 143.5(9) 4 . . 4 ? C5 N2 C9 C9 36.8(8) . . . 4 ? Zn2 N2 C9 C9 -112.3(14) . . . 4 ? C9 N2 C9 C8 -38(3) 4 . . . ? C5 N2 C9 C8 105(2) 4 . . . ? C5 N2 C9 C8 -1(3) . . . . ? Zn2 N2 C9 C8 -150.4(17) . . . . ? C9 N2 C9 C5 -143.5(9) 4 . . 4 ? C5 N2 C9 C5 -106.6(16) . . . 4 ? Zn2 N2 C9 C5 104.3(12) . . . 4 ? C9 N2 C9 C7 -83.7(19) 4 . . 4 ? C5 N2 C9 C7 59.8(17) 4 . . 4 ? C5 N2 C9 C7 -47(2) . . . 4 ? Zn2 N2 C9 C7 164.1(11) . . . 4 ? C9 C9 C8 C7 -131.7(18) 4 . . 4 ? N2 C9 C8 C7 -95(2) . . . 4 ? C5 C9 C8 C7 -22(2) 4 . . 4 ? C9 C9 C8 C7 -57.0(17) 4 . . . ? N2 C9 C8 C7 -20(4) . . . . ? C5 C9 C8 C7 53(3) 4 . . . ? C7 C9 C8 C7 75(3) 4 . . . ? N2 C9 C8 C9 37(3) . . . 4 ? C5 C9 C8 C9 109.9(17) 4 . . 4 ? C7 C9 C8 C9 131.7(18) 4 . . 4 ? C7 C8 C7 C6 118(2) 4 . . . ? C9 C8 C7 C6 0(3) 4 . . . ? C9 C8 C7 C6 34(4) . . . . ? C9 C8 C7 C7 -117.7(16) 4 . . 4 ? C9 C8 C7 C7 -84(2) . . . 4 ? C7 C8 C7 C9 117.7(16) 4 . . 4 ? C9 C8 C7 C9 34(2) . . . 4 ? O6 C6 C7 C8 172(2) . . . . ? C5 C6 C7 C8 -24(4) . . . . ? O6 C6 C7 C7 -121.8(18) . . . 4 ? C5 C6 C7 C7 41(3) . . . 4 ? O6 C6 C7 C9 172(2) . . . 4 ? C5 C6 C7 C9 -24.5(19) . . . 4 ? C1A N1 C1 C2 56.1(17) . . . . ? C1A N1 C1 C2 1(2) 4_545 . . . ? C1 N1 C1 C2 -68.2(18) 4_545 . . . ? Zn1 N1 C1 C2 177.6(14) . . . . ? C1A N1 C1 C1A -54.9(15) 4_545 . . . ? C1 N1 C1 C1A -124.3(10) 4_545 . . . ? Zn1 N1 C1 C1A 121.5(9) . . . . ? C1A N1 C1 C1 124.3(10) . . . 4_545 ? C1A N1 C1 C1 69.4(12) 4_545 . . 4_545 ? Zn1 N1 C1 C1 -114.2(9) . . . 4_545 ? C1A N1 C1A C2A 60(2) 4_545 . . . ? C1 N1 C1A C2A 2(3) 4_545 . . . ? C1 N1 C1A C2A -71(2) . . . . ? Zn1 N1 C1A C2A 177.9(15) . . . . ? C1 N1 C1A C1A -58.4(9) 4_545 . . 4_545 ? C1 N1 C1A C1A -131.3(9) . . . 4_545 ? Zn1 N1 C1A C1A 117.6(11) . . . 4_545 ? C1A N1 C1A C1 131.3(9) 4_545 . . . ? C1 N1 C1A C1 72.8(14) 4_545 . . . ? Zn1 N1 C1A C1 -111.1(8) . . . . ? C1A N1 C1A C2A 29.9(11) 4_545 . . 4_545 ? C1 N1 C1A C2A -28.6(14) 4_545 . . 4_545 ? C1 N1 C1A C2A -101.4(9) . . . 4_545 ? Zn1 N1 C1A C2A 147.5(7) . . . 4_545 ? C2 C1 C1A C2A -3.8(16) . . . . ? N1 C1 C1A C2A 127.1(16) . . . . ? C1 C1 C1A C2A 88.6(13) 4_545 . . . ? C2 C1 C1A N1 -130.9(14) . . . . ? C1 C1 C1A N1 -38.5(7) 4_545 . . . ? C2 C1 C1A C1A -92.4(10) . . . 4_545 ? N1 C1 C1A C1A 38.5(7) . . . 4_545 ? C1 C1 C1A C1A 0.000(2) 4_545 . . 4_545 ? C2 C1 C1A C2A -49.0(13) . . . 4_545 ? N1 C1 C1A C2A 81.8(11) . . . 4_545 ? C1 C1 C1A C2A 43.4(8) 4_545 . . 4_545 ? N1 C1 C2 C3 11(3) . . . . ? C1A C1 C2 C3 52(2) . . . . ? C1 C1 C2 C3 -33(2) 4_545 . . . ? N1 C1 C2 O5 172.4(15) . . . . ? C1A C1 C2 O5 -147(2) . . . . ? C1 C1 C2 O5 128.2(18) 4_545 . . . ? N1 C1 C2 C2A -37.1(18) . . . . ? C1A C1 C2 C2A 3.1(13) . . . . ? C1 C1 C2 C2A -81.3(11) 4_545 . . . ? N1 C1 C2 C2 44.2(12) . . . 4_545 ? C1A C1 C2 C2 84.5(8) . . . 4_545 ? C1 C1 C2 C2 0.000(7) 4_545 . . 4_545 ? C2A C3 C2 C1 -70(2) . . . . ? C2A C3 C2 C1 -22(3) 4_545 . . . ? C2 C3 C2 C1 47(3) 4_545 . . . ? C2A C3 C2 O5 129(2) . . . . ? C2A C3 C2 O5 176.5(16) 4_545 . . . ? C2 C3 C2 O5 -114.4(15) 4_545 . . . ? C2A C3 C2 C2A 47.5(19) 4_545 . . . ? C2 C3 C2 C2A 116.6(17) 4_545 . . . ? C2A C3 C2 C2 -116.6(17) . . . 4_545 ? C2A C3 C2 C2 -69.1(14) 4_545 . . 4_545 ? C4 O5 C2 C1 7(3) . . . . ? C4 O5 C2 C3 170.0(19) . . . . ? C4 O5 C2 C2A -129(2) . . . . ? C4 O5 C2 C2 115.7(18) . . . 4_545 ? N1 C1A C2A C3 10(3) . . . . ? C1A C1A C2A C3 55.6(18) 4_545 . . . ? C1 C1A C2A C3 -40(2) . . . . ? C2A C1A C2A C3 55.6(18) 4_545 . . . ? N1 C1A C2A C2A -45.7(17) . . . 4_545 ? C1A C1A C2A C2A 0.000(7) 4_545 . . 4_545 ? C1 C1A C2A C2A -95.1(9) . . . 4_545 ? N1 C1A C2A C2 53(2) . . . . ? C1A C1A C2A C2 98.2(10) 4_545 . . . ? C1 C1A C2A C2 3.1(13) . . . . ? C2A C1A C2A C2 98.2(10) 4_545 . . . ? N1 C1A C2A C1A -45.7(17) . . . 4_545 ? C1 C1A C2A C1A -95.1(9) . . . 4_545 ? C2A C1A C2A C1A 0.000(13) 4_545 . . 4_545 ? C2A C3 C2A C1A -74(2) 4_545 . . . ? C2 C3 C2A C1A -20(3) 4_545 . . . ? C2 C3 C2A C1A 56(2) . . . . ? C2 C3 C2A C2A 53.4(12) 4_545 . . 4_545 ? C2 C3 C2A C2A 129.7(12) . . . 4_545 ? C2A C3 C2A C2 -129.7(12) 4_545 . . . ? C2 C3 C2A C2 -76(2) 4_545 . . . ? C2A C3 C2A C1A -35.1(11) 4_545 . . 4_545 ? C2 C3 C2A C1A 18.3(16) 4_545 . . 4_545 ? C2 C3 C2A C1A 94.6(12) . . . 4_545 ? C1 C2 C2A C1A -3.8(16) . . . . ? C3 C2 C2A C1A -133.0(18) . . . . ? O5 C2 C2A C1A 138(2) . . . . ? C2 C2 C2A C1A -91.1(12) 4_545 . . . ? C1 C2 C2A C3 129.2(17) . . . . ? O5 C2 C2A C3 -89(3) . . . . ? C2 C2 C2A C3 41.9(11) 4_545 . . . ? C1 C2 C2A C2A 87.2(12) . . . 4_545 ? C3 C2 C2A C2A -41.9(11) . . . 4_545 ? O5 C2 C2A C2A -131(2) . . . 4_545 ? C2 C2 C2A C2A 0.000(4) 4_545 . . 4_545 ? C1 C2 C2A C1A 44.4(15) . . . 4_545 ? C3 C2 C2A C1A -84.8(13) . . . 4_545 ? O5 C2 C2A C1A -174(2) . . . 4_545 ? C2 C2 C2A C1A -42.9(8) 4_545 . . 4_545 ? _diffrn_measured_fraction_theta_max 0.961 _diffrn_reflns_theta_full 59.85 _diffrn_measured_fraction_theta_full 0.961 _refine_diff_density_max 2.989 _refine_diff_density_min -1.715 _refine_diff_density_rms 0.152 loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons 1 -0.005 0.337 0.027 1525.6 -33.9 _platon_squeeze_details ; ; #_eof #End of Crystallographic Information File data_cocat _database_code_depnum_ccdc_archive 'CCDC 871664' #TrackingRef '10133_web_deposit_cif_file_0_FelipeGandara_1331788464.cocat.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C144 H48 Co18 O160' _chemical_formula_weight 5398.56 _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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 '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' _symmetry_cell_setting Trigonal _symmetry_space_group_name_H-M P-3c1 _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z+1/2' 'x-y, -y, -z+1/2' '-x, -x+y, -z+1/2' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z-1/2' '-x+y, y, z-1/2' 'x, x-y, z-1/2' _cell_length_a 22.130(3) _cell_length_b 22.130(3) _cell_length_c 13.310(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 5645.1(16) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description needle-like _exptl_crystal_colour black _exptl_crystal_size_max 0.04 _exptl_crystal_size_mid 0.01 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.588 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2678 _exptl_absorpt_coefficient_mu 1.401 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.92017 _diffrn_radiation_type 'Synchrotron radiation' _diffrn_radiation_source ? _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'ADSC Q315' _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 17423 _diffrn_reflns_av_R_equivalents 0.0387 _diffrn_reflns_av_sigmaI/netI 0.0185 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 1.84 _diffrn_reflns_theta_max 20.08 _reflns_number_total 1717 _reflns_number_gt 1442 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1151P)^2^+30.0153P] 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 1717 _refine_ls_number_parameters 240 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0844 _refine_ls_R_factor_gt 0.0734 _refine_ls_wR_factor_ref 0.2136 _refine_ls_wR_factor_gt 0.2048 _refine_ls_goodness_of_fit_ref 1.118 _refine_ls_restrained_S_all 1.118 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _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 O10 O 0.8829(19) 0.249(2) 0.338(3) 0.186(13) Uiso 0.45 1 d P . . O17 O 0.9027(8) 0.2917(8) 0.3655(11) 0.070(4) Uiso 0.50 1 d P . . O16 O 0.8080(15) 0.1641(15) 0.183(2) 0.170(10) Uiso 0.50 1 d P . . Co1 Co 1.0000 0.47987(8) 0.2500 0.0667(9) Uani 1 2 d S . . C1 C 0.7283(4) 0.3276(4) 0.2127(7) 0.047(3) Uani 1 1 d . . . O1 O 1.0765(3) 0.5818(3) 0.2794(6) 0.067(2) Uani 1 1 d . . . C2 C 0.6605(4) 0.2655(4) 0.2134(7) 0.044(2) Uani 1 1 d . . . O2 O 0.9750(3) 0.4581(3) 0.3992(6) 0.073(2) Uani 1 1 d . . . C3 C 0.6534(4) 0.1984(4) 0.2159(7) 0.050(3) Uani 1 1 d . . . H3 H 0.6934 0.1946 0.2172 0.05(3) Uiso 1 1 calc R . . C4 C 0.7905(4) 0.3240(4) 0.2136(7) 0.052(3) Uani 1 1 d . . . H4 H 0.7870 0.2804 0.2133 0.05(3) Uiso 1 1 calc R . . C5 C 0.8560(5) 0.3829(5) 0.2150(8) 0.055(3) Uani 1 1 d . . . C6 C 1.1391(4) 0.5899(5) 0.2837(8) 0.058(3) Uani 1 1 d . . . O3 O 0.9141(3) 0.3809(3) 0.2202(6) 0.063(2) Uani 1 1 d . . . Co2 Co 0.68671(7) 0.05332(7) 0.45741(15) 0.0856(8) Uani 1 1 d . . . O4 O 0.6939(4) 0.0421(4) 0.6115(7) 0.094(3) Uani 1 1 d . . . C7 C 0.7078(5) 0.2993(5) 0.4776(7) 0.051(3) Uani 1 1 d . . . C8 C 0.6327(5) 0.2580(5) 0.4775(7) 0.051(2) Uani 1 1 d . . . O5 O 0.6862(3) 0.0638(3) 0.3011(7) 0.082(2) Uani 1 1 d . . . O6 O 0.6116(3) 0.0839(3) 0.4747(6) 0.070(2) Uani 1 1 d . . . C9 C 0.6012(5) 0.1854(5) 0.4772(7) 0.054(3) Uani 1 1 d . . . H9A H 0.5527 0.1588 0.4775 0.03(2) Uiso 1 1 calc R . . C10 C 0.6390(5) 0.1521(5) 0.4765(8) 0.061(3) Uani 1 1 d . . . O7 O 0.7496(3) 0.1594(3) 0.4730(7) 0.086(3) Uani 1 1 d . . . C11 C 0.7468(5) 0.2652(5) 0.4759(7) 0.058(3) Uani 1 1 d . . . H11 H 0.7953 0.2915 0.4750 0.03(2) Uiso 1 1 calc R . . C12 C 0.7142(5) 0.1924(5) 0.4754(9) 0.066(3) Uani 1 1 d . . . O8 O 0.6076(4) -0.0518(4) 0.4400(7) 0.097(3) Uani 1 1 d . . . O9 O 0.7655(5) 0.0287(5) 0.4373(8) 0.117(3) Uani 1 1 d . . . O11 O 0.7968(7) 0.1406(7) 0.0923(11) 0.158(5) Uiso 1 1 d . . . O12 O 0.8265(10) 0.1665(10) 0.2848(14) 0.152(6) Uiso 0.70 1 d P . . O13 O 0.7815(14) 0.9723(14) 0.268(2) 0.140(10) Uiso 0.40 1 d P . . O14 O 0.8917(18) 0.1041(18) 0.525(2) 0.215(13) Uiso 0.50 1 d P . . O15 O 0.791(3) 0.018(3) 0.813(4) 0.24(3) Uiso 0.30 1 d P . . _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 Co1 0.0180(11) 0.0277(9) 0.151(2) -0.0013(5) -0.0026(10) 0.0090(5) C1 0.027(6) 0.034(7) 0.083(7) 0.001(4) 0.001(4) 0.017(6) O1 0.019(4) 0.026(4) 0.155(7) -0.006(4) -0.007(3) 0.010(3) C2 0.020(6) 0.026(6) 0.084(7) 0.001(4) 0.004(4) 0.010(5) O2 0.036(4) 0.044(4) 0.135(7) 0.002(4) 0.004(4) 0.018(3) C3 0.020(6) 0.026(6) 0.105(8) 0.001(5) 0.000(4) 0.013(5) C4 0.034(7) 0.021(6) 0.103(8) 0.002(5) 0.001(5) 0.016(5) C5 0.024(6) 0.027(6) 0.113(8) -0.002(5) 0.003(5) 0.011(5) C6 0.016(6) 0.032(6) 0.129(9) -0.004(5) -0.003(5) 0.014(5) O3 0.014(4) 0.030(4) 0.144(6) -0.002(3) -0.001(3) 0.009(3) Co2 0.0466(11) 0.0405(10) 0.178(2) -0.0233(9) -0.0138(9) 0.0280(8) O4 0.071(5) 0.077(5) 0.153(8) -0.013(5) -0.008(5) 0.052(5) C7 0.032(6) 0.041(7) 0.083(7) 0.000(5) 0.000(5) 0.020(6) C8 0.037(7) 0.034(6) 0.088(8) -0.005(4) -0.003(5) 0.023(6) O5 0.045(4) 0.049(4) 0.155(7) -0.024(4) -0.011(4) 0.025(4) O6 0.035(4) 0.030(4) 0.143(7) -0.016(4) -0.008(4) 0.014(3) C9 0.027(6) 0.033(7) 0.104(8) -0.006(5) -0.003(5) 0.016(5) C10 0.032(6) 0.029(7) 0.119(9) -0.010(5) -0.005(5) 0.013(6) O7 0.044(4) 0.042(4) 0.184(8) -0.025(4) -0.015(4) 0.031(4) C11 0.034(6) 0.039(7) 0.102(8) -0.006(5) 0.002(5) 0.018(6) C12 0.042(7) 0.035(7) 0.125(10) -0.016(6) -0.009(6) 0.021(6) O8 0.065(5) 0.040(4) 0.186(9) -0.015(5) -0.005(5) 0.026(4) O9 0.081(6) 0.097(7) 0.204(10) -0.035(6) -0.024(6) 0.067(6) _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. ; _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O10 O17 0.89(4) . ? O10 O12 1.77(4) . ? O16 O11 1.28(3) . ? O16 O12 1.41(3) . ? Co1 O2 2.054(8) 6_765 ? Co1 O2 2.054(8) . ? Co1 O1 2.071(6) . ? Co1 O1 2.071(6) 6_765 ? Co1 O3 2.098(6) . ? Co1 O3 2.098(6) 6_765 ? C1 C4 1.417(12) . ? C1 C2 1.429(11) 2_655 ? C1 C2 1.442(11) . ? O1 C6 1.306(10) . ? C2 C3 1.413(12) . ? C2 C1 1.429(11) 3_665 ? C3 C6 1.362(12) 4_545 ? C3 H3 0.9300 . ? C4 C5 1.383(12) . ? C4 H4 0.9300 . ? C5 O3 1.309(10) . ? C5 C6 1.452(12) 6_765 ? C6 C3 1.362(12) 4_655 ? C6 C5 1.452(12) 6_765 ? Co2 O7 2.056(7) . ? Co2 O4 2.082(9) . ? Co2 O9 2.089(8) . ? Co2 O5 2.095(9) . ? Co2 O6 2.096(6) . ? Co2 O8 2.111(7) . ? C7 C11 1.402(12) . ? C7 C8 1.442(13) . ? C7 C8 1.447(13) 2_655 ? C8 C9 1.396(12) . ? C8 C7 1.447(13) 3_665 ? O6 C10 1.317(11) . ? C9 C10 1.363(13) . ? C9 H9A 0.9300 . ? C10 C12 1.443(13) . ? O7 C12 1.310(11) . ? C11 C12 1.399(13) . ? C11 H11 0.9300 . ? O13 O13 1.17(5) 5_675 ? _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 O17 O10 O12 167(4) . . ? O11 O16 O12 156(3) . . ? O2 Co1 O2 168.5(4) 6_765 . ? O2 Co1 O1 94.9(3) 6_765 . ? O2 Co1 O1 92.9(3) . . ? O2 Co1 O1 92.9(3) 6_765 6_765 ? O2 Co1 O1 94.9(3) . 6_765 ? O1 Co1 O1 94.3(3) . 6_765 ? O2 Co1 O3 86.6(3) 6_765 . ? O2 Co1 O3 86.6(3) . . ? O1 Co1 O3 173.3(2) . . ? O1 Co1 O3 79.1(2) 6_765 . ? O2 Co1 O3 86.6(3) 6_765 6_765 ? O2 Co1 O3 86.6(3) . 6_765 ? O1 Co1 O3 79.1(2) . 6_765 ? O1 Co1 O3 173.3(2) 6_765 6_765 ? O3 Co1 O3 107.6(3) . 6_765 ? C4 C1 C2 118.1(8) . 2_655 ? C4 C1 C2 121.5(8) . . ? C2 C1 C2 120.4(9) 2_655 . ? C6 O1 Co1 113.0(5) . . ? C3 C2 C1 119.2(7) . 3_665 ? C3 C2 C1 121.2(7) . . ? C1 C2 C1 119.6(9) 3_665 . ? C6 C3 C2 122.1(8) 4_545 . ? C6 C3 H3 118.9 4_545 . ? C2 C3 H3 118.9 . . ? C5 C4 C1 122.5(8) . . ? C5 C4 H4 118.7 . . ? C1 C4 H4 118.7 . . ? O3 C5 C4 123.7(8) . . ? O3 C5 C6 117.9(8) . 6_765 ? C4 C5 C6 118.4(8) . 6_765 ? O1 C6 C3 123.4(8) . 4_655 ? O1 C6 C5 116.9(8) . 6_765 ? C3 C6 C5 119.7(8) 4_655 6_765 ? C5 O3 Co1 111.6(5) . . ? O7 Co2 O4 89.3(3) . . ? O7 Co2 O9 97.7(3) . . ? O4 Co2 O9 88.4(4) . . ? O7 Co2 O5 90.7(3) . . ? O4 Co2 O5 175.7(3) . . ? O9 Co2 O5 87.3(3) . . ? O7 Co2 O6 79.2(2) . . ? O4 Co2 O6 92.8(3) . . ? O9 Co2 O6 176.7(3) . . ? O5 Co2 O6 91.4(3) . . ? O7 Co2 O8 169.9(3) . . ? O4 Co2 O8 92.7(3) . . ? O9 Co2 O8 92.2(3) . . ? O5 Co2 O8 88.0(3) . . ? O6 Co2 O8 90.8(3) . . ? C11 C7 C8 119.0(8) . . ? C11 C7 C8 120.9(8) . 2_655 ? C8 C7 C8 120.2(9) . 2_655 ? C9 C8 C7 119.0(8) . . ? C9 C8 C7 121.2(8) . 3_665 ? C7 C8 C7 119.8(9) . 3_665 ? C10 O6 Co2 112.8(5) . . ? C10 C9 C8 122.2(9) . . ? C10 C9 H9A 118.9 . . ? C8 C9 H9A 118.9 . . ? O6 C10 C9 124.4(8) . . ? O6 C10 C12 115.7(8) . . ? C9 C10 C12 119.8(8) . . ? C12 O7 Co2 112.8(6) . . ? C12 C11 C7 121.2(9) . . ? C12 C11 H11 119.4 . . ? C7 C11 H11 119.4 . . ? O7 C12 C11 122.3(9) . . ? O7 C12 C10 118.9(8) . . ? C11 C12 C10 118.9(9) . . ? O16 O12 O10 118(2) . . ? _diffrn_measured_fraction_theta_max 0.961 _diffrn_reflns_theta_full 20.08 _diffrn_measured_fraction_theta_full 0.961 _refine_diff_density_max 0.556 _refine_diff_density_min -0.672 _refine_diff_density_rms 0.101 data_compound4 _database_code_depnum_ccdc_archive 'CCDC 877830' #TrackingRef 'web_deposit_cif_file_0_BaoLi_1334969855.all.cif' _audit_update_record ; 2012-04-20 # Formatted by publCIF ; _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C25 H24 Cl2 N4 O4 Zn' _chemical_formula_weight 580.75 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M P2(1)2(1)2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 11.5776(5) _cell_length_b 14.1669(6) _cell_length_c 16.3964(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2689.32(19) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block-like _exptl_crystal_colour colorless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.434 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1192 _exptl_absorpt_coefficient_mu 1.149 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7621 _exptl_absorpt_correction_T_max 0.8937 _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET) (compiled Apr 27 2007,17:53:11) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _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 'Oxford Gemini S Ultra' _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 8849 _diffrn_reflns_av_R_equivalents 0.0595 _diffrn_reflns_av_sigmaI/netI 0.1562 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.87 _diffrn_reflns_theta_max 25.00 _reflns_number_total 4505 _reflns_number_gt 2689 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlis CCD, Oxford Diffraction Ltd.' _computing_cell_refinement 'CrysAlis RED, Oxford Diffraction Ltd.' _computing_data_reduction 'CrysAlis RED, Oxford Diffraction Ltd.' _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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.012(12) _refine_ls_number_reflns 4505 _refine_ls_number_parameters 325 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0848 _refine_ls_R_factor_gt 0.0434 _refine_ls_wR_factor_ref 0.0520 _refine_ls_wR_factor_gt 0.0421 _refine_ls_goodness_of_fit_ref 0.814 _refine_ls_restrained_S_all 0.814 _refine_ls_shift/su_max 0.042 _refine_ls_shift/su_mean 0.008 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 0.97065(5) 0.31211(4) 0.17088(3) 0.02824(15) Uani 1 1 d . . . Cl2 Cl 0.86199(13) 0.19164(11) 0.21032(6) 0.0415(4) Uani 1 1 d . . . Cl1 Cl 1.13630(13) 0.34739(10) 0.23045(8) 0.0476(4) Uani 1 1 d . . . O1 O 1.0321(3) 0.2608(2) -0.19996(17) 0.0341(10) Uani 1 1 d . . . O2 O 0.8227(3) 0.3274(3) -0.3230(2) 0.0568(11) Uani 1 1 d . . . O3 O 0.8921(3) 0.1559(2) -0.45997(18) 0.0341(10) Uani 1 1 d . . . C16 C 0.7217(5) 0.0541(4) -0.4710(3) 0.0266(14) Uani 1 1 d . . . H16A H 0.7101 0.0513 -0.4150 0.032 Uiso 1 1 calc R . . C25 C 0.9693(5) 0.2160(3) -0.3334(3) 0.0192(11) Uani 1 1 d . . . C3 C 1.0191(5) 0.2672(3) -0.1182(3) 0.0230(13) Uani 1 1 d . . . N2 N 0.6309(4) 0.5712(3) -0.3285(2) 0.0290(11) Uani 1 1 d . . . C9 C 0.7662(5) 0.4104(4) -0.3281(3) 0.0346(14) Uani 1 1 d . . . C17 C 0.6495(5) 0.0077(3) -0.5232(3) 0.0363(16) Uani 1 1 d . . . H17A H 0.5897 -0.0269 -0.5000 0.044 Uiso 1 1 calc R . . C15 C 0.8127(5) 0.1055(4) -0.5034(3) 0.0281(14) Uani 1 1 d . . . C2 C 0.9391(5) 0.2143(3) -0.0746(3) 0.0293(15) Uani 1 1 d . . . H2A H 0.8918 0.1701 -0.1000 0.035 Uiso 1 1 calc R . . N1 N 0.9995(4) 0.2925(3) 0.0491(2) 0.0299(12) Uani 1 1 d . . . C24 C 1.0915(4) 0.1949(4) -0.3624(3) 0.0309(14) Uani 1 1 d . . . H24A H 1.1011 0.2140 -0.4188 0.037 Uiso 1 1 calc R . . H24B H 1.1474 0.2286 -0.3293 0.037 Uiso 1 1 calc R . . C18 C 0.8830(4) 0.1482(4) -0.3733(2) 0.0305(15) Uani 1 1 d . . . H18A H 0.8994 0.0840 -0.3565 0.037 Uiso 1 1 calc R . . H18B H 0.8052 0.1638 -0.3561 0.037 Uiso 1 1 calc R . . N3 N 0.6570(4) 0.0073(3) -0.6044(3) 0.0407(14) Uani 1 1 d . . . C4 C 1.0904(4) 0.3298(4) -0.0782(3) 0.0331(15) Uani 1 1 d . . . H4A H 1.1456 0.3641 -0.1068 0.040 Uiso 1 1 calc R . . O4 O 1.1073(3) 0.0958(2) -0.3544(2) 0.0423(11) Uani 1 1 d . . . C6 C 0.9584(5) 0.1979(4) -0.2423(2) 0.0317(14) Uani 1 1 d . . . H6A H 0.8791 0.2075 -0.2251 0.038 Uiso 1 1 calc R . . H6B H 0.9798 0.1332 -0.2301 0.038 Uiso 1 1 calc R . . C21 C 1.2092(6) 0.0597(4) -0.3801(3) 0.0370(17) Uani 1 1 d . . . C5 C 1.0786(4) 0.3407(4) 0.0049(3) 0.0335(16) Uani 1 1 d . . . H5A H 1.1270 0.3830 0.0317 0.040 Uiso 1 1 calc R . . C13 C 0.7475(6) 0.0565(4) -0.6341(3) 0.0439(19) Uani 1 1 d . . . H13A H 0.7586 0.0560 -0.6902 0.053 Uiso 1 1 calc R . . C14 C 0.8250(5) 0.1075(3) -0.5877(3) 0.0315(15) Uani 1 1 d . . . H14A H 0.8837 0.1422 -0.6121 0.038 Uiso 1 1 calc R . . C22 C 1.3097(5) 0.1086(4) -0.3930(3) 0.0455(17) Uani 1 1 d . . . H22A H 1.3132 0.1737 -0.3863 0.055 Uiso 1 1 calc R . . C11 C 0.7386(5) 0.5711(4) -0.3536(3) 0.0289(15) Uani 1 1 d . . . H11A H 0.7688 0.6282 -0.3717 0.035 Uiso 1 1 calc R . . C10 C 0.8107(5) 0.4939(4) -0.3557(3) 0.0322(16) Uani 1 1 d . . . H10A H 0.8860 0.4983 -0.3749 0.039 Uiso 1 1 calc R . . C8 C 0.6535(5) 0.4076(4) -0.3018(3) 0.0420(17) Uani 1 1 d . . . H8A H 0.6212 0.3512 -0.2837 0.050 Uiso 1 1 calc R . . C23 C 1.4033(5) 0.0586(5) -0.4159(3) 0.0534(19) Uani 1 1 d . . . H23A H 1.4700 0.0936 -0.4252 0.064 Uiso 1 1 calc R . . C19 C 1.3122(6) -0.0784(5) -0.4133(4) 0.056(2) Uani 1 1 d . . . H19A H 1.3114 -0.1433 -0.4219 0.068 Uiso 1 1 calc R . . C12 C 0.9360(4) 0.3163(4) -0.3537(2) 0.0296(14) Uani 1 1 d . . . H12A H 0.9884 0.3606 -0.3279 0.036 Uiso 1 1 calc R . . H12B H 0.9377 0.3266 -0.4122 0.036 Uiso 1 1 calc R . . C1 C 0.9332(5) 0.2305(4) 0.0088(3) 0.0355(17) Uani 1 1 d . . . H1A H 0.8796 0.1961 0.0388 0.043 Uiso 1 1 calc R . . C20 C 1.2117(6) -0.0384(4) -0.3882(3) 0.0501(19) Uani 1 1 d . . . H20A H 1.1470 -0.0750 -0.3769 0.060 Uiso 1 1 calc R . . N4 N 1.4132(5) -0.0335(4) -0.4270(3) 0.0567(16) Uani 1 1 d . . . C7 C 0.5895(5) 0.4882(4) -0.3023(3) 0.0325(16) Uani 1 1 d . . . H7A H 0.5137 0.4856 -0.2837 0.039 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 0.0265(3) 0.0246(3) 0.0337(3) 0.0012(3) -0.0029(4) 0.0048(4) Cl2 0.0459(10) 0.0371(9) 0.0416(7) 0.0109(8) -0.0007(7) -0.0094(10) Cl1 0.0360(10) 0.0395(10) 0.0674(9) 0.0031(8) -0.0203(9) 0.0048(9) O1 0.037(2) 0.039(2) 0.0265(19) -0.0039(15) -0.001(2) -0.013(2) O2 0.032(2) 0.027(3) 0.112(3) 0.026(3) 0.036(3) 0.019(2) O3 0.037(3) 0.042(3) 0.0231(19) -0.0047(17) 0.0025(19) -0.016(2) C16 0.017(4) 0.027(4) 0.037(3) -0.005(3) 0.003(3) 0.004(3) C25 0.014(3) 0.018(3) 0.026(3) -0.003(2) 0.002(3) 0.002(3) C3 0.022(3) 0.020(3) 0.027(3) 0.002(2) -0.003(3) -0.001(3) N2 0.023(3) 0.032(3) 0.032(2) 0.008(2) 0.013(3) 0.010(2) C9 0.026(4) 0.031(4) 0.047(3) 0.005(3) 0.012(4) 0.010(3) C17 0.033(4) 0.023(4) 0.053(4) -0.004(3) 0.014(4) 0.011(3) C15 0.025(4) 0.029(4) 0.029(4) -0.002(3) 0.002(3) 0.007(3) C2 0.034(4) 0.028(4) 0.027(3) -0.008(3) 0.006(3) -0.010(3) N1 0.020(3) 0.025(3) 0.045(3) -0.001(2) -0.004(2) -0.008(2) C24 0.032(4) 0.022(3) 0.038(3) -0.001(3) 0.004(3) 0.007(3) C18 0.025(4) 0.037(4) 0.030(3) -0.003(3) 0.004(3) -0.001(3) N3 0.052(4) 0.035(3) 0.034(3) -0.004(2) 0.008(3) 0.001(3) C4 0.029(4) 0.041(4) 0.030(3) -0.003(3) 0.008(3) -0.005(3) O4 0.022(2) 0.025(3) 0.080(3) -0.007(2) 0.019(2) 0.004(2) C6 0.039(4) 0.027(3) 0.030(3) -0.003(3) -0.002(3) 0.004(4) C21 0.037(5) 0.032(4) 0.041(4) 0.005(3) 0.010(3) 0.011(4) C5 0.020(3) 0.031(4) 0.049(4) -0.005(3) 0.002(3) -0.003(3) C13 0.069(5) 0.034(4) 0.028(4) 0.004(3) 0.012(4) -0.009(4) C14 0.033(4) 0.026(4) 0.036(3) 0.003(3) 0.003(3) -0.014(3) C22 0.032(4) 0.044(5) 0.061(4) -0.011(4) 0.009(4) -0.003(4) C11 0.027(4) 0.013(3) 0.047(4) 0.002(3) 0.009(3) -0.001(3) C10 0.032(4) 0.025(4) 0.040(4) 0.007(3) 0.019(3) 0.002(3) C8 0.020(4) 0.027(4) 0.079(5) 0.013(3) 0.010(4) -0.004(3) C23 0.016(4) 0.051(5) 0.093(5) 0.003(4) 0.024(4) 0.013(4) C19 0.056(6) 0.040(5) 0.072(5) -0.002(4) 0.030(4) 0.016(5) C12 0.014(3) 0.034(3) 0.042(3) 0.003(3) 0.011(2) 0.013(3) C1 0.037(4) 0.033(4) 0.037(3) 0.005(3) 0.012(3) -0.012(3) C20 0.037(5) 0.037(5) 0.076(4) -0.003(4) 0.024(4) -0.004(4) N4 0.043(4) 0.051(4) 0.076(4) 0.005(3) 0.015(3) 0.011(3) C7 0.016(3) 0.032(4) 0.050(4) 0.011(3) 0.012(3) -0.009(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 N2 2.029(4) 2_665 ? Zn1 N1 2.044(3) . ? Zn1 Cl1 2.2095(15) . ? Zn1 Cl2 2.2166(16) . ? O1 C3 1.352(4) . ? O1 C6 1.416(5) . ? O2 C9 1.348(5) . ? O2 C12 1.414(5) . ? O3 C15 1.365(6) . ? O3 C18 1.429(4) . ? C16 C17 1.365(6) . ? C16 C15 1.386(7) . ? C16 H16A 0.9300 . ? C25 C12 1.510(6) . ? C25 C24 1.522(6) . ? C25 C6 1.521(5) . ? C25 C18 1.532(6) . ? C3 C4 1.377(6) . ? C3 C2 1.390(6) . ? N2 C11 1.314(6) . ? N2 C7 1.339(6) . ? N2 Zn1 2.029(4) 2_664 ? C9 C10 1.367(7) . ? C9 C8 1.375(7) . ? C17 N3 1.334(5) . ? C17 H17A 0.9300 . ? C15 C14 1.389(6) . ? C2 C1 1.389(6) . ? C2 H2A 0.9300 . ? N1 C1 1.340(6) . ? N1 C5 1.353(5) . ? C24 O4 1.422(6) . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? N3 C13 1.349(6) . ? C4 C5 1.378(5) . ? C4 H4A 0.9300 . ? O4 C21 1.353(6) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C21 C22 1.371(7) . ? C21 C20 1.396(7) . ? C5 H5A 0.9300 . ? C13 C14 1.380(7) . ? C13 H13A 0.9300 . ? C14 H14A 0.9300 . ? C22 C23 1.349(7) . ? C22 H22A 0.9300 . ? C11 C10 1.376(6) . ? C11 H11A 0.9300 . ? C10 H10A 0.9300 . ? C8 C7 1.361(6) . ? C8 H8A 0.9300 . ? C23 N4 1.323(7) . ? C23 H23A 0.9300 . ? C19 N4 1.350(7) . ? C19 C20 1.358(8) . ? C19 H19A 0.9300 . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C1 H1A 0.9300 . ? C20 H20A 0.9300 . ? C7 H7A 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 N2 Zn1 N1 102.16(15) 2_665 . ? N2 Zn1 Cl1 108.43(13) 2_665 . ? N1 Zn1 Cl1 108.71(13) . . ? N2 Zn1 Cl2 107.29(13) 2_665 . ? N1 Zn1 Cl2 105.86(13) . . ? Cl1 Zn1 Cl2 122.54(5) . . ? C3 O1 C6 117.5(4) . . ? C9 O2 C12 121.7(4) . . ? C15 O3 C18 115.4(4) . . ? C17 C16 C15 118.6(5) . . ? C17 C16 H16A 120.7 . . ? C15 C16 H16A 120.7 . . ? C12 C25 C24 110.7(4) . . ? C12 C25 C6 110.7(4) . . ? C24 C25 C6 110.5(4) . . ? C12 C25 C18 109.2(4) . . ? C24 C25 C18 110.5(4) . . ? C6 C25 C18 105.1(4) . . ? O1 C3 C4 116.7(5) . . ? O1 C3 C2 123.2(5) . . ? C4 C3 C2 120.1(4) . . ? C11 N2 C7 116.1(5) . . ? C11 N2 Zn1 123.3(4) . 2_664 ? C7 N2 Zn1 120.6(4) . 2_664 ? O2 C9 C10 126.3(5) . . ? O2 C9 C8 114.6(5) . . ? C10 C9 C8 119.1(5) . . ? N3 C17 C16 126.0(6) . . ? N3 C17 H17A 117.0 . . ? C16 C17 H17A 117.0 . . ? O3 C15 C16 125.9(4) . . ? O3 C15 C14 116.0(5) . . ? C16 C15 C14 118.0(5) . . ? C3 C2 C1 116.7(5) . . ? C3 C2 H2A 121.6 . . ? C1 C2 H2A 121.6 . . ? C1 N1 C5 117.0(4) . . ? C1 N1 Zn1 118.5(4) . . ? C5 N1 Zn1 124.4(3) . . ? O4 C24 C25 106.5(4) . . ? O4 C24 H24A 110.4 . . ? C25 C24 H24A 110.4 . . ? O4 C24 H24B 110.4 . . ? C25 C24 H24B 110.4 . . ? H24A C24 H24B 108.6 . . ? O3 C18 C25 109.2(4) . . ? O3 C18 H18A 109.8 . . ? C25 C18 H18A 109.8 . . ? O3 C18 H18B 109.8 . . ? C25 C18 H18B 109.8 . . ? H18A C18 H18B 108.3 . . ? C17 N3 C13 114.0(5) . . ? C3 C4 C5 119.0(5) . . ? C3 C4 H4A 120.5 . . ? C5 C4 H4A 120.5 . . ? C21 O4 C24 117.2(4) . . ? O1 C6 C25 109.0(4) . . ? O1 C6 H6A 109.9 . . ? C25 C6 H6A 109.9 . . ? O1 C6 H6B 109.9 . . ? C25 C6 H6B 109.9 . . ? H6A C6 H6B 108.3 . . ? O4 C21 C22 126.7(6) . . ? O4 C21 C20 115.1(6) . . ? C22 C21 C20 118.1(6) . . ? N1 C5 C4 122.7(5) . . ? N1 C5 H5A 118.7 . . ? C4 C5 H5A 118.7 . . ? N3 C13 C14 125.2(5) . . ? N3 C13 H13A 117.4 . . ? C14 C13 H13A 117.4 . . ? C13 C14 C15 118.1(5) . . ? C13 C14 H14A 121.0 . . ? C15 C14 H14A 121.0 . . ? C23 C22 C21 117.3(6) . . ? C23 C22 H22A 121.3 . . ? C21 C22 H22A 121.3 . . ? N2 C11 C10 125.7(5) . . ? N2 C11 H11A 117.1 . . ? C10 C11 H11A 117.1 . . ? C9 C10 C11 116.8(5) . . ? C9 C10 H10A 121.6 . . ? C11 C10 H10A 121.6 . . ? C7 C8 C9 119.3(5) . . ? C7 C8 H8A 120.3 . . ? C9 C8 H8A 120.3 . . ? N4 C23 C22 128.8(7) . . ? N4 C23 H23A 115.6 . . ? C22 C23 H23A 115.6 . . ? N4 C19 C20 126.6(7) . . ? N4 C19 H19A 116.7 . . ? C20 C19 H19A 116.7 . . ? O2 C12 C25 105.2(4) . . ? O2 C12 H12A 110.7 . . ? C25 C12 H12A 110.7 . . ? O2 C12 H12B 110.7 . . ? C25 C12 H12B 110.7 . . ? H12A C12 H12B 108.8 . . ? N1 C1 C2 124.5(5) . . ? N1 C1 H1A 117.8 . . ? C2 C1 H1A 117.8 . . ? C19 C20 C21 117.6(7) . . ? C19 C20 H20A 121.2 . . ? C21 C20 H20A 121.2 . . ? C23 N4 C19 111.5(6) . . ? N2 C7 C8 123.0(5) . . ? N2 C7 H7A 118.5 . . ? C8 C7 H7A 118.5 . . ? 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 C6 O1 C3 C4 -179.1(4) . . . . ? C6 O1 C3 C2 1.1(7) . . . . ? C12 O2 C9 C10 -5.7(9) . . . . ? C12 O2 C9 C8 174.8(4) . . . . ? C15 C16 C17 N3 -0.7(8) . . . . ? C18 O3 C15 C16 4.6(8) . . . . ? C18 O3 C15 C14 -176.1(4) . . . . ? C17 C16 C15 O3 179.8(5) . . . . ? C17 C16 C15 C14 0.5(8) . . . . ? O1 C3 C2 C1 -178.1(5) . . . . ? C4 C3 C2 C1 2.2(8) . . . . ? N2 Zn1 N1 C1 -97.0(4) 2_665 . . . ? Cl1 Zn1 N1 C1 148.5(4) . . . . ? Cl2 Zn1 N1 C1 15.2(4) . . . . ? N2 Zn1 N1 C5 80.3(4) 2_665 . . . ? Cl1 Zn1 N1 C5 -34.2(4) . . . . ? Cl2 Zn1 N1 C5 -167.5(3) . . . . ? C12 C25 C24 O4 -169.6(4) . . . . ? C6 C25 C24 O4 67.4(5) . . . . ? C18 C25 C24 O4 -48.5(5) . . . . ? C15 O3 C18 C25 -174.4(4) . . . . ? C12 C25 C18 O3 64.7(5) . . . . ? C24 C25 C18 O3 -57.2(5) . . . . ? C6 C25 C18 O3 -176.4(4) . . . . ? C16 C17 N3 C13 1.8(8) . . . . ? O1 C3 C4 C5 178.4(5) . . . . ? C2 C3 C4 C5 -1.9(8) . . . . ? C25 C24 O4 C21 177.3(4) . . . . ? C3 O1 C6 C25 168.4(4) . . . . ? C12 C25 C6 O1 -59.7(5) . . . . ? C24 C25 C6 O1 63.3(5) . . . . ? C18 C25 C6 O1 -177.5(4) . . . . ? C24 O4 C21 C22 18.4(8) . . . . ? C24 O4 C21 C20 -166.4(5) . . . . ? C1 N1 C5 C4 1.6(7) . . . . ? Zn1 N1 C5 C4 -175.7(4) . . . . ? C3 C4 C5 N1 -0.1(8) . . . . ? C17 N3 C13 C14 -2.9(9) . . . . ? N3 C13 C14 C15 2.8(10) . . . . ? O3 C15 C14 C13 179.2(5) . . . . ? C16 C15 C14 C13 -1.5(8) . . . . ? O4 C21 C22 C23 177.7(5) . . . . ? C20 C21 C22 C23 2.6(9) . . . . ? C7 N2 C11 C10 0.4(8) . . . . ? Zn1 N2 C11 C10 -179.0(4) 2_664 . . . ? O2 C9 C10 C11 -178.3(5) . . . . ? C8 C9 C10 C11 1.2(8) . . . . ? N2 C11 C10 C9 -0.8(8) . . . . ? O2 C9 C8 C7 178.3(5) . . . . ? C10 C9 C8 C7 -1.2(9) . . . . ? C21 C22 C23 N4 -1.1(10) . . . . ? C9 O2 C12 C25 177.8(5) . . . . ? C24 C25 C12 O2 -179.2(4) . . . . ? C6 C25 C12 O2 -56.3(5) . . . . ? C18 C25 C12 O2 58.9(5) . . . . ? C5 N1 C1 C2 -1.3(8) . . . . ? Zn1 N1 C1 C2 176.2(4) . . . . ? C3 C2 C1 N1 -0.6(8) . . . . ? N4 C19 C20 C21 4.1(10) . . . . ? O4 C21 C20 C19 -179.6(5) . . . . ? C22 C21 C20 C19 -3.9(9) . . . . ? C22 C23 N4 C19 0.8(10) . . . . ? C20 C19 N4 C23 -2.4(10) . . . . ? C11 N2 C7 C8 -0.4(7) . . . . ? Zn1 N2 C7 C8 179.0(4) 2_664 . . . ? C9 C8 C7 N2 0.8(8) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.665 _refine_diff_density_min -0.436 _refine_diff_density_rms 0.063 data_compound5 _database_code_depnum_ccdc_archive 'CCDC 877831' #TrackingRef 'web_deposit_cif_file_0_BaoLi_1334969855.all.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C53 H48 N4 O14 Zn2' _chemical_formula_weight 1095.7 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 36.084(4) _cell_length_b 13.4813(7) _cell_length_c 24.878(3) _cell_angle_alpha 90.00 _cell_angle_beta 125.221(16) _cell_angle_gamma 90.00 _cell_volume 9887(3) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour coloress _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.472 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4528 _exptl_absorpt_coefficient_mu 1.043 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7805 _exptl_absorpt_correction_T_max 0.9029 _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET) (compiled Apr 27 2007,17:53:11) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _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 'Oxford Gemini S Ultra' _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 22898 _diffrn_reflns_av_R_equivalents 0.1051 _diffrn_reflns_av_sigmaI/netI 0.2977 _diffrn_reflns_limit_h_min -32 _diffrn_reflns_limit_h_max 44 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 2.90 _diffrn_reflns_theta_max 26.00 _reflns_number_total 9673 _reflns_number_gt 3470 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlis CCD, Oxford Diffraction Ltd.' _computing_cell_refinement 'CrysAlis RED, Oxford Diffraction Ltd.' _computing_data_reduction 'CrysAlis RED, Oxford Diffraction Ltd.' _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^)+(0.0338P)^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 9673 _refine_ls_number_parameters 648 _refine_ls_number_restraints 1200 _refine_ls_R_factor_all 0.1792 _refine_ls_R_factor_gt 0.0644 _refine_ls_wR_factor_ref 0.1326 _refine_ls_wR_factor_gt 0.1166 _refine_ls_goodness_of_fit_ref 0.829 _refine_ls_restrained_S_all 0.795 _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 0.10295(2) 0.20164(5) 0.63064(4) 0.0257(2) Uani 1 1 d . . . Zn2 Zn -0.33984(3) -0.10156(5) -0.03628(4) 0.0326(2) Uani 1 1 d . . . O1 O -0.10387(12) 0.2079(3) 0.4269(2) 0.0353(12) Uani 1 1 d . . . O3 O -0.15440(13) 0.3529(3) 0.3122(2) 0.0286(11) Uani 1 1 d . . . O2 O -0.20144(12) 0.0667(2) 0.24330(19) 0.0224(11) Uani 1 1 d . . . O4 O -0.24201(12) 0.1669(3) 0.32743(19) 0.0250(11) Uani 1 1 d . . . O9 O -0.34827(14) -0.2480(3) -0.0130(2) 0.0390(13) Uani 1 1 d . . . N4 N -0.30616(15) 0.1216(3) 0.4197(2) 0.0218(13) Uani 1 1 d . . . O7 O 0.11227(14) 0.1695(3) 0.7186(2) 0.0402(13) Uani 1 1 d . . . O6 O 0.13187(13) 0.1645(3) 0.5860(2) 0.0338(12) Uani 1 1 d . . . O8 O 0.09058(14) 0.0413(3) 0.6522(2) 0.0383(13) Uani 1 1 d . . . C25 C -0.17581(18) 0.1931(4) 0.3268(3) 0.0206(12) Uani 1 1 d U . . C8 C -0.25405(18) 0.0967(4) 0.1261(3) 0.0235(13) Uani 1 1 d U . . H8A H -0.2521 0.1653 0.1307 0.028 Uiso 1 1 calc R . . C9 C -0.22881(19) 0.0361(4) 0.1800(3) 0.0207(13) Uani 1 1 d U . . O10 O -0.39917(14) -0.1935(3) -0.1137(2) 0.0465(14) Uani 1 1 d . . . C11 C -0.25962(18) -0.1016(4) 0.1076(3) 0.0212(13) Uani 1 1 d U . . H11A H -0.2606 -0.1697 0.1011 0.025 Uiso 1 1 calc R . . O12 O -0.38973(16) -0.0475(4) -0.0136(3) 0.0590(16) Uani 1 1 d . . . N1 N 0.03427(15) 0.2076(3) 0.5596(2) 0.0283(13) Uani 1 1 d . . . N2 N -0.28659(16) -0.0446(3) 0.0545(2) 0.0248(13) Uani 1 1 d . . . O5 O 0.19046(15) 0.1676(3) 0.6885(2) 0.0441(13) Uani 1 1 d . . . O11 O -0.37467(16) 0.0302(3) -0.0778(2) 0.0517(15) Uani 1 1 d . . . C23 C -0.2623(2) 0.0983(4) 0.4497(3) 0.0277(14) Uani 1 1 d U . . H23A H -0.2467 0.0723 0.4920 0.033 Uiso 1 1 calc R . . C15 C -0.14328(19) 0.4501(4) 0.3277(3) 0.0235(13) Uani 1 1 d U . . C18 C -0.17880(19) 0.3044(4) 0.3349(3) 0.0238(12) Uani 1 1 d U . . H18A H -0.2102 0.3257 0.3090 0.029 Uiso 1 1 calc R . . H18B H -0.1652 0.3204 0.3807 0.029 Uiso 1 1 calc R . . C22 C -0.2389(2) 0.1103(4) 0.4224(3) 0.0275(13) Uani 1 1 d U . . H22A H -0.2084 0.0932 0.4457 0.033 Uiso 1 1 calc R . . C6 C -0.12702(18) 0.1625(4) 0.3620(3) 0.0261(13) Uani 1 1 d U . . H6A H -0.1241 0.0909 0.3655 0.031 Uiso 1 1 calc R . . H6B H -0.1145 0.1864 0.3388 0.031 Uiso 1 1 calc R . . C4 C -0.0388(2) 0.2704(4) 0.5196(3) 0.0332(15) Uani 1 1 d U . . H4B H -0.0567 0.3153 0.5235 0.040 Uiso 1 1 calc R . . C21 C -0.2609(2) 0.1477(4) 0.3605(3) 0.0230(13) Uani 1 1 d U . . C27 C 0.2049(2) 0.1464(4) 0.6083(3) 0.0272(13) Uani 1 1 d U . . C12 C -0.20219(19) 0.1729(4) 0.2536(3) 0.0218(13) Uani 1 1 d U . . H12A H -0.2333 0.1954 0.2318 0.026 Uiso 1 1 calc R . . H12B H -0.1887 0.2088 0.2352 0.026 Uiso 1 1 calc R . . N3 N -0.11781(16) 0.6494(3) 0.3528(3) 0.0284(14) Uani 1 1 d . . . C3 C -0.0582(2) 0.2028(4) 0.4688(3) 0.0272(13) Uani 1 1 d U . . C14 C -0.12012(19) 0.4930(4) 0.3044(3) 0.0269(14) Uani 1 1 d U . . H14A H -0.1124 0.4562 0.2806 0.032 Uiso 1 1 calc R . . C10 C -0.23112(18) -0.0675(4) 0.1699(3) 0.0198(13) Uani 1 1 d U . . H10A H -0.2136 -0.1109 0.2049 0.024 Uiso 1 1 calc R . . C24 C -0.19488(19) 0.1404(4) 0.3603(3) 0.0247(13) Uani 1 1 d U . . H24A H -0.1921 0.0692 0.3583 0.030 Uiso 1 1 calc R . . H24B H -0.1779 0.1598 0.4062 0.030 Uiso 1 1 calc R . . C33 C 0.1030(2) 0.0766(5) 0.7068(4) 0.0360(15) Uani 1 1 d U . . C2 C -0.0314(2) 0.1375(4) 0.4634(3) 0.0292(14) Uani 1 1 d U . . H2A H -0.0439 0.0912 0.4295 0.035 Uiso 1 1 calc R . . C7 C -0.28206(19) 0.0542(4) 0.0657(3) 0.0264(14) Uani 1 1 d U . . H7A H -0.2993 0.0960 0.0297 0.032 Uiso 1 1 calc R . . C40 C -0.3857(2) -0.2592(5) -0.0711(4) 0.0401(16) Uani 1 1 d U . . C34 C 0.1098(2) 0.0113(5) 0.7588(3) 0.0367(15) Uani 1 1 d U . . C19 C -0.3277(2) 0.1600(4) 0.3586(3) 0.0309(15) Uani 1 1 d U . . H19A H -0.3582 0.1770 0.3358 0.037 Uiso 1 1 calc R . . C28 C 0.2507(2) 0.1204(4) 0.6553(3) 0.0321(14) Uani 1 1 d U . . H28A H 0.2605 0.1044 0.6979 0.038 Uiso 1 1 calc R . . C38 C 0.1403(2) -0.0213(5) 0.8732(4) 0.0493(16) Uani 1 1 d U . . H38A H 0.1558 -0.0001 0.9166 0.059 Uiso 1 1 calc R . . C41 C -0.4132(2) -0.3508(5) -0.0849(4) 0.0411(15) Uani 1 1 d U . . C32 C 0.1904(2) 0.1665(4) 0.5447(3) 0.0341(14) Uani 1 1 d U . . H32A H 0.1602 0.1821 0.5130 0.041 Uiso 1 1 calc R . . C31 C 0.2215(2) 0.1633(4) 0.5279(3) 0.0375(15) Uani 1 1 d U . . H31A H 0.2121 0.1764 0.4850 0.045 Uiso 1 1 calc R . . C16 C -0.15363(19) 0.5064(4) 0.3628(3) 0.0271(14) Uani 1 1 d U . . H16A H -0.1694 0.4795 0.3786 0.032 Uiso 1 1 calc R . . C5 C 0.0073(2) 0.2701(4) 0.5643(3) 0.0336(15) Uani 1 1 d U . . H5A H 0.0204 0.3148 0.5991 0.040 Uiso 1 1 calc R . . C17 C -0.1398(2) 0.6066(4) 0.3746(3) 0.0321(15) Uani 1 1 d U . . H17A H -0.1466 0.6448 0.3990 0.039 Uiso 1 1 calc R . . C29 C 0.2809(2) 0.1186(4) 0.6387(3) 0.0343(14) Uani 1 1 d U . . H29A H 0.3112 0.1026 0.6700 0.041 Uiso 1 1 calc R . . C20 C -0.3054(2) 0.1744(4) 0.3297(3) 0.0281(14) Uani 1 1 d U . . H20A H -0.3208 0.2030 0.2881 0.034 Uiso 1 1 calc R . . C36 C 0.1006(2) -0.1509(5) 0.7924(4) 0.0486(16) Uani 1 1 d U . . H36A H 0.0898 -0.2157 0.7820 0.058 Uiso 1 1 calc R . . C1 C 0.0149(2) 0.1430(4) 0.5103(3) 0.0306(15) Uani 1 1 d U . . H1A H 0.0335 0.0992 0.5071 0.037 Uiso 1 1 calc R . . C39 C 0.1328(2) 0.0428(5) 0.8243(4) 0.0430(15) Uani 1 1 d U . . H39A H 0.1433 0.1078 0.8351 0.052 Uiso 1 1 calc R . . C13 C -0.10882(19) 0.5936(4) 0.3181(3) 0.0284(14) Uani 1 1 d U . . H13A H -0.0940 0.6231 0.3016 0.034 Uiso 1 1 calc R . . C35 C 0.0933(2) -0.0854(5) 0.7434(4) 0.0431(15) Uani 1 1 d U . . H35A H 0.0773 -0.1069 0.6999 0.052 Uiso 1 1 calc R . . C26 C 0.1748(2) 0.1587(4) 0.6302(4) 0.0291(14) Uani 1 1 d U . . C46 C -0.3984(2) -0.4287(4) -0.0406(3) 0.0409(15) Uani 1 1 d U . . H46A H -0.3700 -0.4242 -0.0007 0.049 Uiso 1 1 calc R . . C45 C -0.4239(2) -0.5113(5) -0.0534(4) 0.0488(16) Uani 1 1 d U . . H45A H -0.4134 -0.5625 -0.0229 0.059 Uiso 1 1 calc R . . C30 C 0.2661(2) 0.1406(4) 0.5758(3) 0.0391(15) Uani 1 1 d U . . H30A H 0.2868 0.1402 0.5649 0.047 Uiso 1 1 calc R . . C37 C 0.1240(2) -0.1174(5) 0.8559(4) 0.0554(17) Uani 1 1 d U . . H37A H 0.1293 -0.1608 0.8886 0.066 Uiso 1 1 calc R . . C44 C -0.4662(2) -0.5168(5) -0.1139(4) 0.0547(17) Uani 1 1 d U . . H44A H -0.4842 -0.5727 -0.1237 0.066 Uiso 1 1 calc R . . C43 C -0.4813(3) -0.4437(5) -0.1577(4) 0.0576(17) Uani 1 1 d U . . H43A H -0.5097 -0.4505 -0.1974 0.069 Uiso 1 1 calc R . . C42 C -0.4565(2) -0.3568(5) -0.1468(4) 0.0509(16) Uani 1 1 d U . . H42A H -0.4675 -0.3063 -0.1779 0.061 Uiso 1 1 calc R . . C47 C -0.3973(3) 0.0209(7) -0.0515(5) 0.0652(18) Uani 1 1 d U . . C48 C -0.4374(3) 0.0840(6) -0.0756(5) 0.0785(19) Uani 1 1 d U . . C53 C -0.4646(3) 0.0636(6) -0.0538(5) 0.085(2) Uani 1 1 d U . . H53A H -0.4557 0.0156 -0.0217 0.102 Uiso 1 1 calc R . . C51 C -0.5173(3) 0.1843(7) -0.1298(5) 0.093(2) Uani 1 1 d U . . H51A H -0.5452 0.2159 -0.1500 0.111 Uiso 1 1 calc R . . C49 C -0.4490(3) 0.1514(6) -0.1232(5) 0.088(2) Uani 1 1 d U . . H49A H -0.4306 0.1606 -0.1378 0.105 Uiso 1 1 calc R . . C52 C -0.5062(3) 0.1163(6) -0.0809(5) 0.088(2) Uani 1 1 d U . . H52A H -0.5247 0.1057 -0.0665 0.106 Uiso 1 1 calc R . . C50 C -0.4907(3) 0.2101(7) -0.1517(5) 0.095(2) Uani 1 1 d U . . H50A H -0.4987 0.2606 -0.1821 0.114 Uiso 1 1 calc R . . O1W O -0.4056(3) 0.0790(5) -0.2067(4) 0.153(3) Uiso 1 1 d . . . H1WC H -0.3895 0.0462 -0.1712 0.184 Uiso 1 1 d R . . H1WA H -0.4241 0.0393 -0.2373 0.184 Uiso 1 1 d R . . O2W O -0.4441(3) -0.2220(6) -0.2496(5) 0.203(4) Uiso 1 1 d . . . H2WC H -0.4271 -0.2533 -0.2572 0.244 Uiso 1 1 d R . . H2WD H -0.4298 -0.2143 -0.2083 0.244 Uiso 1 1 d R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.0229(4) 0.0209(4) 0.0274(5) -0.0025(4) 0.0110(3) -0.0059(3) Zn2 0.0281(5) 0.0387(5) 0.0280(5) -0.0043(4) 0.0145(4) -0.0073(4) O1 0.015(2) 0.045(3) 0.034(3) -0.016(2) 0.007(2) -0.004(2) O3 0.042(3) 0.015(2) 0.043(3) -0.009(2) 0.033(2) -0.0105(19) O2 0.029(3) 0.011(2) 0.022(3) -0.0008(18) 0.0114(19) -0.0001(17) O4 0.018(2) 0.032(2) 0.021(3) 0.001(2) 0.009(2) -0.0049(18) O9 0.027(3) 0.040(3) 0.038(3) 0.004(2) 0.012(2) -0.009(2) N4 0.022(3) 0.021(3) 0.020(3) 0.002(2) 0.011(2) 0.002(2) O7 0.042(3) 0.034(3) 0.042(3) 0.002(2) 0.022(2) -0.014(2) O6 0.030(3) 0.025(2) 0.041(3) -0.011(2) 0.018(2) -0.006(2) O8 0.046(3) 0.034(3) 0.034(3) 0.005(2) 0.023(2) 0.013(2) C25 0.0204(14) 0.0198(14) 0.0210(14) -0.0008(9) 0.0116(9) -0.0001(9) C8 0.0241(15) 0.0226(15) 0.0234(15) -0.0004(9) 0.0135(10) -0.0006(9) C9 0.0207(15) 0.0208(15) 0.0208(15) 0.0000(9) 0.0122(10) -0.0006(9) O10 0.037(3) 0.046(3) 0.049(3) 0.012(3) 0.021(2) 0.002(2) C11 0.0212(15) 0.0203(15) 0.0215(15) -0.0003(9) 0.0120(10) -0.0002(9) O12 0.056(4) 0.063(3) 0.053(4) -0.002(3) 0.029(3) -0.001(3) N1 0.021(3) 0.026(3) 0.030(3) -0.003(3) 0.010(2) -0.002(2) N2 0.035(3) 0.017(3) 0.023(3) -0.005(2) 0.017(3) -0.001(2) O5 0.051(3) 0.052(3) 0.034(3) 0.009(2) 0.027(2) 0.008(2) O11 0.044(3) 0.061(3) 0.037(3) 0.005(3) 0.016(3) 0.009(2) C23 0.0276(16) 0.0276(16) 0.0273(16) 0.0009(9) 0.0156(10) 0.0002(9) C15 0.0237(15) 0.0229(15) 0.0235(15) 0.0001(9) 0.0134(10) 0.0001(9) C18 0.0236(14) 0.0232(14) 0.0243(15) -0.0001(9) 0.0137(10) -0.0007(9) C22 0.0271(15) 0.0278(15) 0.0275(16) 0.0004(9) 0.0156(10) 0.0005(9) C6 0.0258(15) 0.0256(15) 0.0266(15) -0.0008(9) 0.0149(10) -0.0002(9) C4 0.0328(16) 0.0331(16) 0.0335(16) -0.0010(9) 0.0189(11) 0.0007(9) C21 0.0233(15) 0.0225(15) 0.0230(15) 0.0004(9) 0.0132(10) -0.0007(9) C27 0.0279(15) 0.0260(15) 0.0276(15) -0.0003(9) 0.0159(10) -0.0008(9) C12 0.0221(14) 0.0212(15) 0.0217(15) 0.0004(9) 0.0124(10) -0.0008(9) N3 0.024(3) 0.029(3) 0.039(4) -0.004(3) 0.022(3) -0.002(2) C3 0.0268(15) 0.0269(15) 0.0274(15) -0.0002(9) 0.0153(10) -0.0001(9) C14 0.0272(16) 0.0264(16) 0.0275(16) -0.0013(9) 0.0160(10) 0.0001(9) C10 0.0203(15) 0.0190(15) 0.0193(15) 0.0004(9) 0.0110(10) 0.0002(9) C24 0.0247(15) 0.0244(15) 0.0249(15) -0.0004(9) 0.0142(10) 0.0003(9) C33 0.0353(17) 0.0365(17) 0.0365(17) 0.0000(9) 0.0209(11) 0.0007(9) C2 0.0293(16) 0.0286(16) 0.0291(16) -0.0011(9) 0.0164(10) -0.0004(9) C7 0.0264(16) 0.0267(16) 0.0265(16) 0.0004(9) 0.0156(10) 0.0002(9) C40 0.0401(17) 0.0403(17) 0.0405(17) 0.0002(9) 0.0237(11) -0.0005(9) C34 0.0366(16) 0.0369(16) 0.0374(16) 0.0005(9) 0.0217(11) -0.0003(9) C19 0.0305(16) 0.0310(16) 0.0306(17) 0.0004(9) 0.0173(11) -0.0001(9) C28 0.0327(16) 0.0311(16) 0.0319(16) -0.0008(9) 0.0183(10) -0.0002(9) C38 0.0492(18) 0.0492(18) 0.0487(18) 0.0000(9) 0.0277(11) 0.0001(9) C41 0.0410(17) 0.0413(17) 0.0412(17) 0.0003(9) 0.0239(11) -0.0010(9) C32 0.0340(16) 0.0333(16) 0.0342(16) -0.0005(9) 0.0193(10) 0.0001(9) C31 0.0382(16) 0.0371(16) 0.0371(16) 0.0002(9) 0.0216(10) -0.0015(9) C16 0.0271(16) 0.0266(16) 0.0277(16) 0.0000(9) 0.0158(10) -0.0011(9) C5 0.0332(17) 0.0335(17) 0.0336(17) -0.0011(9) 0.0190(11) 0.0001(9) C17 0.0325(16) 0.0312(16) 0.0326(16) -0.0003(9) 0.0186(11) 0.0001(9) C29 0.0339(16) 0.0329(16) 0.0349(16) -0.0008(9) 0.0191(10) 0.0003(9) C20 0.0280(16) 0.0284(16) 0.0276(16) 0.0009(9) 0.0158(10) -0.0008(9) C36 0.0489(17) 0.0483(17) 0.0483(18) 0.0005(9) 0.0278(11) -0.0006(9) C1 0.0300(16) 0.0303(16) 0.0311(17) -0.0014(9) 0.0174(11) 0.0012(9) C39 0.0431(17) 0.0433(17) 0.0432(17) 0.0005(9) 0.0253(11) -0.0002(9) C13 0.0283(16) 0.0279(16) 0.0284(16) 0.0006(9) 0.0161(10) -0.0013(9) C35 0.0435(17) 0.0434(17) 0.0431(17) 0.0003(9) 0.0253(11) -0.0002(9) C26 0.0295(16) 0.0282(16) 0.0293(16) 0.0004(9) 0.0167(10) -0.0003(9) C46 0.0406(17) 0.0409(17) 0.0412(17) -0.0001(9) 0.0237(11) -0.0006(9) C45 0.0487(17) 0.0482(17) 0.0489(17) 0.0011(9) 0.0278(11) -0.0012(9) C30 0.0390(17) 0.0385(17) 0.0400(17) -0.0012(9) 0.0228(11) 0.0000(9) C37 0.0555(19) 0.0554(19) 0.0549(19) 0.0013(9) 0.0316(12) -0.0005(9) C44 0.0544(19) 0.0539(19) 0.0548(19) 0.0008(9) 0.0309(12) -0.0023(9) C43 0.0564(18) 0.0576(18) 0.0568(18) 0.0006(9) 0.0316(11) -0.0014(9) C42 0.0506(18) 0.0505(18) 0.0506(18) 0.0007(9) 0.0285(11) -0.0012(9) C47 0.065(2) 0.066(2) 0.066(2) -0.0001(9) 0.0379(12) 0.0005(9) C48 0.079(2) 0.079(2) 0.079(2) -0.0001(9) 0.0458(13) 0.0004(9) C53 0.085(2) 0.085(2) 0.085(2) -0.0004(9) 0.0488(13) 0.0012(9) C51 0.092(2) 0.093(2) 0.093(2) -0.0002(10) 0.0535(14) 0.0009(10) C49 0.087(2) 0.088(2) 0.088(2) -0.0001(9) 0.0507(13) 0.0016(9) C52 0.088(2) 0.089(2) 0.088(2) -0.0004(10) 0.0508(13) 0.0006(9) C50 0.095(2) 0.095(2) 0.095(2) 0.0011(10) 0.0544(13) 0.0009(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 O6 1.977(5) . ? Zn1 N1 2.054(4) . ? Zn1 N3 2.058(5) 5_566 ? Zn1 O7 2.060(5) . ? Zn1 O8 2.331(4) . ? Zn1 C33 2.535(7) . ? Zn2 N4 2.070(5) 6 ? Zn2 O11 2.075(4) . ? Zn2 N2 2.093(5) . ? Zn2 O9 2.127(4) . ? Zn2 O10 2.253(4) . ? Zn2 O12 2.294(5) . ? Zn2 C47 2.502(10) . ? Zn2 C40 2.521(7) . ? O1 C3 1.352(6) . ? O1 C6 1.458(7) . ? O3 C15 1.360(6) . ? O3 C18 1.447(7) . ? O2 C9 1.354(6) . ? O2 C12 1.458(6) . ? O4 C21 1.364(7) . ? O4 C24 1.444(6) . ? O9 C40 1.299(7) . ? N4 C23 1.342(7) . ? N4 C19 1.349(7) . ? N4 Zn2 2.070(5) 6_556 ? O7 C33 1.286(7) . ? O6 C26 1.285(7) . ? O8 C33 1.252(8) . ? C25 C6 1.503(7) . ? C25 C12 1.515(7) . ? C25 C18 1.526(7) . ? C25 C24 1.527(8) . ? C8 C7 1.362(7) . ? C8 C9 1.373(7) . ? C8 H8A 0.9300 . ? C9 C10 1.413(7) . ? O10 C40 1.245(7) . ? C11 N2 1.341(6) . ? C11 C10 1.354(7) . ? C11 H11A 0.9300 . ? O12 C47 1.230(9) . ? N1 C1 1.328(7) . ? N1 C5 1.341(7) . ? N2 C7 1.351(6) . ? O5 C26 1.220(7) . ? O11 C47 1.314(10) . ? C23 C22 1.364(8) . ? C23 H23A 0.9300 . ? C15 C16 1.361(8) . ? C15 C14 1.388(8) . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C22 C21 1.358(8) . ? C22 H22A 0.9300 . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C4 C5 1.366(8) . ? C4 C3 1.376(8) . ? C4 H4B 0.9300 . ? C21 C20 1.369(8) . ? C27 C32 1.376(9) . ? C27 C28 1.412(8) . ? C27 C26 1.480(9) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? N3 C13 1.318(7) . ? N3 C17 1.326(8) . ? N3 Zn1 2.058(5) 5_566 ? C3 C2 1.370(8) . ? C14 C13 1.401(7) . ? C14 H14A 0.9300 . ? C10 H10A 0.9300 . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? C33 C34 1.464(9) . ? C2 C1 1.383(7) . ? C2 H2A 0.9300 . ? C7 H7A 0.9300 . ? C40 C41 1.494(9) . ? C34 C35 1.392(8) . ? C34 C39 1.401(9) . ? C19 C20 1.367(9) . ? C19 H19A 0.9300 . ? C28 C29 1.371(9) . ? C28 H28A 0.9300 . ? C38 C37 1.384(8) . ? C38 C39 1.387(9) . ? C38 H38A 0.9300 . ? C41 C46 1.387(8) . ? C41 C42 1.429(9) . ? C32 C31 1.407(9) . ? C32 H32A 0.9300 . ? C31 C30 1.374(8) . ? C31 H31A 0.9300 . ? C16 C17 1.410(7) . ? C16 H16A 0.9300 . ? C5 H5A 0.9300 . ? C17 H17A 0.9300 . ? C29 C30 1.364(9) . ? C29 H29A 0.9300 . ? C20 H20A 0.9300 . ? C36 C37 1.369(9) . ? C36 C35 1.403(9) . ? C36 H36A 0.9300 . ? C1 H1A 0.9300 . ? C39 H39A 0.9300 . ? C13 H13A 0.9300 . ? C35 H35A 0.9300 . ? C46 C45 1.360(8) . ? C46 H46A 0.9300 . ? C45 C44 1.398(9) . ? C45 H45A 0.9300 . ? C30 H30A 0.9300 . ? C37 H37A 0.9300 . ? C44 C43 1.330(9) . ? C44 H44A 0.9300 . ? C43 C42 1.404(9) . ? C43 H43A 0.9300 . ? C42 H42A 0.9300 . ? C47 C48 1.477(11) . ? C48 C49 1.354(11) . ? C48 C53 1.394(12) . ? C53 C52 1.431(10) . ? C53 H53A 0.9300 . ? C51 C52 1.386(11) . ? C51 C50 1.393(13) . ? C51 H51A 0.9300 . ? C49 C50 1.471(11) . ? C49 H49A 0.9300 . ? C52 H52A 0.9300 . ? C50 H50A 0.9300 . ? O1W H1WC 0.8500 . ? O1W H1WA 0.8501 . ? O2W H2WC 0.8500 . ? O2W H2WD 0.8500 . ? 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 O6 Zn1 N1 107.0(2) . . ? O6 Zn1 N3 101.48(19) . 5_566 ? N1 Zn1 N3 100.36(18) . 5_566 ? O6 Zn1 O7 136.72(17) . . ? N1 Zn1 O7 107.38(19) . . ? N3 Zn1 O7 97.35(19) 5_566 . ? O6 Zn1 O8 97.34(16) . . ? N1 Zn1 O8 86.45(17) . . ? N3 Zn1 O8 157.0(2) 5_566 . ? O7 Zn1 O8 59.73(16) . . ? O6 Zn1 C33 118.6(2) . . ? N1 Zn1 C33 98.6(2) . . ? N3 Zn1 C33 127.7(2) 5_566 . ? O7 Zn1 C33 30.32(18) . . ? O8 Zn1 C33 29.44(17) . . ? N4 Zn2 O11 102.7(2) 6 . ? N4 Zn2 N2 99.53(19) 6 . ? O11 Zn2 N2 97.97(18) . . ? N4 Zn2 O9 104.04(18) 6 . ? O11 Zn2 O9 142.10(18) . . ? N2 Zn2 O9 103.48(17) . . ? N4 Zn2 O10 91.94(18) 6 . ? O11 Zn2 O10 92.37(17) . . ? N2 Zn2 O10 162.43(19) . . ? O9 Zn2 O10 60.51(15) . . ? N4 Zn2 O12 162.75(19) 6 . ? O11 Zn2 O12 60.9(2) . . ? N2 Zn2 O12 88.86(19) . . ? O9 Zn2 O12 88.42(18) . . ? O10 Zn2 O12 83.79(17) . . ? N4 Zn2 C47 134.0(3) 6 . ? O11 Zn2 C47 31.6(3) . . ? N2 Zn2 C47 94.9(2) . . ? O9 Zn2 C47 114.7(3) . . ? O10 Zn2 C47 86.5(2) . . ? O12 Zn2 C47 29.3(2) . . ? N4 Zn2 C40 100.2(2) 6 . ? O11 Zn2 C40 117.5(2) . . ? N2 Zn2 C40 133.8(2) . . ? O9 Zn2 C40 31.00(19) . . ? O10 Zn2 C40 29.56(18) . . ? O12 Zn2 C40 84.2(2) . . ? C47 Zn2 C40 100.5(3) . . ? C3 O1 C6 119.9(5) . . ? C15 O3 C18 118.1(5) . . ? C9 O2 C12 115.4(4) . . ? C21 O4 C24 116.6(5) . . ? C40 O9 Zn2 91.5(4) . . ? C23 N4 C19 116.4(6) . . ? C23 N4 Zn2 122.7(4) . 6_556 ? C19 N4 Zn2 120.9(4) . 6_556 ? C33 O7 Zn1 95.7(5) . . ? C26 O6 Zn1 107.5(5) . . ? C33 O8 Zn1 84.3(4) . . ? C6 C25 C12 111.3(5) . . ? C6 C25 C18 109.9(4) . . ? C12 C25 C18 106.9(5) . . ? C6 C25 C24 107.4(5) . . ? C12 C25 C24 113.8(5) . . ? C18 C25 C24 107.3(5) . . ? C7 C8 C9 118.6(5) . . ? C7 C8 H8A 120.7 . . ? C9 C8 H8A 120.7 . . ? O2 C9 C8 125.6(5) . . ? O2 C9 C10 115.8(5) . . ? C8 C9 C10 118.5(5) . . ? C40 O10 Zn2 87.2(4) . . ? N2 C11 C10 125.0(5) . . ? N2 C11 H11A 117.5 . . ? C10 C11 H11A 117.5 . . ? C47 O12 Zn2 84.8(6) . . ? C1 N1 C5 118.1(5) . . ? C1 N1 Zn1 120.0(4) . . ? C5 N1 Zn1 121.8(4) . . ? C11 N2 C7 115.4(5) . . ? C11 N2 Zn2 123.1(4) . . ? C7 N2 Zn2 120.7(4) . . ? C47 O11 Zn2 92.4(5) . . ? N4 C23 C22 124.5(6) . . ? N4 C23 H23A 117.7 . . ? C22 C23 H23A 117.7 . . ? O3 C15 C16 125.1(6) . . ? O3 C15 C14 115.6(6) . . ? C16 C15 C14 119.3(6) . . ? O3 C18 C25 106.7(5) . . ? O3 C18 H18A 110.4 . . ? C25 C18 H18A 110.4 . . ? O3 C18 H18B 110.4 . . ? C25 C18 H18B 110.4 . . ? H18A C18 H18B 108.6 . . ? C21 C22 C23 118.7(6) . . ? C21 C22 H22A 120.6 . . ? C23 C22 H22A 120.6 . . ? O1 C6 C25 105.1(5) . . ? O1 C6 H6A 110.7 . . ? C25 C6 H6A 110.7 . . ? O1 C6 H6B 110.7 . . ? C25 C6 H6B 110.7 . . ? H6A C6 H6B 108.8 . . ? C5 C4 C3 118.7(6) . . ? C5 C4 H4B 120.6 . . ? C3 C4 H4B 120.6 . . ? C22 C21 O4 125.7(6) . . ? C22 C21 C20 117.7(6) . . ? O4 C21 C20 116.4(6) . . ? C32 C27 C28 119.3(7) . . ? C32 C27 C26 121.9(6) . . ? C28 C27 C26 118.6(6) . . ? O2 C12 C25 109.0(4) . . ? O2 C12 H12A 109.9 . . ? C25 C12 H12A 109.9 . . ? O2 C12 H12B 109.9 . . ? C25 C12 H12B 109.9 . . ? H12A C12 H12B 108.3 . . ? C13 N3 C17 116.9(5) . . ? C13 N3 Zn1 123.6(5) . 5_566 ? C17 N3 Zn1 119.4(5) . 5_566 ? O1 C3 C2 124.8(6) . . ? O1 C3 C4 115.0(5) . . ? C2 C3 C4 120.1(6) . . ? C15 C14 C13 117.6(6) . . ? C15 C14 H14A 121.2 . . ? C13 C14 H14A 121.2 . . ? C11 C10 C9 117.8(5) . . ? C11 C10 H10A 121.1 . . ? C9 C10 H10A 121.1 . . ? O4 C24 C25 109.3(4) . . ? O4 C24 H24A 109.8 . . ? C25 C24 H24A 109.8 . . ? O4 C24 H24B 109.8 . . ? C25 C24 H24B 109.8 . . ? H24A C24 H24B 108.3 . . ? O8 C33 O7 120.1(7) . . ? O8 C33 C34 120.2(6) . . ? O7 C33 C34 119.6(7) . . ? O8 C33 Zn1 66.2(4) . . ? O7 C33 Zn1 54.0(4) . . ? C34 C33 Zn1 171.1(5) . . ? C3 C2 C1 117.4(6) . . ? C3 C2 H2A 121.3 . . ? C1 C2 H2A 121.3 . . ? N2 C7 C8 124.5(6) . . ? N2 C7 H7A 117.7 . . ? C8 C7 H7A 117.7 . . ? O10 C40 O9 120.6(6) . . ? O10 C40 C41 120.8(6) . . ? O9 C40 C41 118.6(6) . . ? O10 C40 Zn2 63.2(3) . . ? O9 C40 Zn2 57.5(3) . . ? C41 C40 Zn2 173.1(6) . . ? C35 C34 C39 118.6(7) . . ? C35 C34 C33 119.5(7) . . ? C39 C34 C33 121.9(6) . . ? N4 C19 C20 121.1(6) . . ? N4 C19 H19A 119.4 . . ? C20 C19 H19A 119.4 . . ? C29 C28 C27 120.6(7) . . ? C29 C28 H28A 119.7 . . ? C27 C28 H28A 119.7 . . ? C37 C38 C39 118.5(7) . . ? C37 C38 H38A 120.7 . . ? C39 C38 H38A 120.7 . . ? C46 C41 C42 119.6(6) . . ? C46 C41 C40 122.8(6) . . ? C42 C41 C40 117.5(6) . . ? C27 C32 C31 119.7(6) . . ? C27 C32 H32A 120.1 . . ? C31 C32 H32A 120.1 . . ? C30 C31 C32 118.9(7) . . ? C30 C31 H31A 120.5 . . ? C32 C31 H31A 120.5 . . ? C15 C16 C17 118.2(6) . . ? C15 C16 H16A 120.9 . . ? C17 C16 H16A 120.9 . . ? N1 C5 C4 122.3(6) . . ? N1 C5 H5A 118.8 . . ? C4 C5 H5A 118.8 . . ? N3 C17 C16 123.7(6) . . ? N3 C17 H17A 118.2 . . ? C16 C17 H17A 118.2 . . ? C30 C29 C28 119.2(6) . . ? C30 C29 H29A 120.4 . . ? C28 C29 H29A 120.4 . . ? C19 C20 C21 121.5(6) . . ? C19 C20 H20A 119.3 . . ? C21 C20 H20A 119.3 . . ? C37 C36 C35 118.5(7) . . ? C37 C36 H36A 120.8 . . ? C35 C36 H36A 120.8 . . ? N1 C1 C2 123.4(6) . . ? N1 C1 H1A 118.3 . . ? C2 C1 H1A 118.3 . . ? C38 C39 C34 121.0(6) . . ? C38 C39 H39A 119.5 . . ? C34 C39 H39A 119.5 . . ? N3 C13 C14 124.3(6) . . ? N3 C13 H13A 117.8 . . ? C14 C13 H13A 117.8 . . ? C34 C35 C36 120.9(7) . . ? C34 C35 H35A 119.5 . . ? C36 C35 H35A 119.5 . . ? O5 C26 O6 121.0(7) . . ? O5 C26 C27 120.9(6) . . ? O6 C26 C27 118.0(7) . . ? C45 C46 C41 122.3(7) . . ? C45 C46 H46A 118.8 . . ? C41 C46 H46A 118.8 . . ? C46 C45 C44 117.9(7) . . ? C46 C45 H45A 121.1 . . ? C44 C45 H45A 121.1 . . ? C29 C30 C31 122.2(7) . . ? C29 C30 H30A 118.9 . . ? C31 C30 H30A 118.9 . . ? C36 C37 C38 122.5(8) . . ? C36 C37 H37A 118.7 . . ? C38 C37 H37A 118.7 . . ? C43 C44 C45 121.3(7) . . ? C43 C44 H44A 119.3 . . ? C45 C44 H44A 119.3 . . ? C44 C43 C42 123.1(7) . . ? C44 C43 H43A 118.5 . . ? C42 C43 H43A 118.5 . . ? C43 C42 C41 115.8(7) . . ? C43 C42 H42A 122.1 . . ? C41 C42 H42A 122.1 . . ? O12 C47 O11 121.8(9) . . ? O12 C47 C48 118.3(10) . . ? O11 C47 C48 119.2(9) . . ? O12 C47 Zn2 65.9(5) . . ? O11 C47 Zn2 56.0(4) . . ? C48 C47 Zn2 167.1(7) . . ? C49 C48 C53 122.8(10) . . ? C49 C48 C47 118.5(10) . . ? C53 C48 C47 118.3(10) . . ? C48 C53 C52 120.1(10) . . ? C48 C53 H53A 119.9 . . ? C52 C53 H53A 119.9 . . ? C52 C51 C50 126.5(10) . . ? C52 C51 H51A 116.8 . . ? C50 C51 H51A 116.8 . . ? C48 C49 C50 119.7(10) . . ? C48 C49 H49A 120.1 . . ? C50 C49 H49A 120.1 . . ? C51 C52 C53 115.7(10) . . ? C51 C52 H52A 122.1 . . ? C53 C52 H52A 122.1 . . ? C51 C50 C49 114.9(10) . . ? C51 C50 H50A 122.6 . . ? C49 C50 H50A 122.6 . . ? H1WC O1W H1WA 108.4 . . ? H2WC O2W H2WD 108.5 . . ? 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 N4 Zn2 O9 C40 -86.5(4) 6 . . . ? O11 Zn2 O9 C40 47.2(6) . . . . ? N2 Zn2 O9 C40 169.9(4) . . . . ? O10 Zn2 O9 C40 -2.3(4) . . . . ? O12 Zn2 O9 C40 81.4(4) . . . . ? C47 Zn2 O9 C40 67.9(5) . . . . ? O6 Zn1 O7 C33 -64.3(4) . . . . ? N1 Zn1 O7 C33 77.0(4) . . . . ? N3 Zn1 O7 C33 -179.7(4) 5_566 . . . ? O8 Zn1 O7 C33 1.9(3) . . . . ? N1 Zn1 O6 C26 -178.8(4) . . . . ? N3 Zn1 O6 C26 76.5(4) 5_566 . . . ? O7 Zn1 O6 C26 -37.4(5) . . . . ? O8 Zn1 O6 C26 -90.2(4) . . . . ? C33 Zn1 O6 C26 -68.6(4) . . . . ? O6 Zn1 O8 C33 138.8(4) . . . . ? N1 Zn1 O8 C33 -114.4(4) . . . . ? N3 Zn1 O8 C33 -6.1(6) 5_566 . . . ? O7 Zn1 O8 C33 -1.9(4) . . . . ? C12 O2 C9 C8 4.5(9) . . . . ? C12 O2 C9 C10 -175.1(5) . . . . ? C7 C8 C9 O2 -176.1(6) . . . . ? C7 C8 C9 C10 3.5(9) . . . . ? N4 Zn2 O10 C40 107.5(4) 6 . . . ? O11 Zn2 O10 C40 -149.7(4) . . . . ? N2 Zn2 O10 C40 -23.5(8) . . . . ? O9 Zn2 O10 C40 2.4(4) . . . . ? O12 Zn2 O10 C40 -89.3(4) . . . . ? C47 Zn2 O10 C40 -118.6(5) . . . . ? N4 Zn2 O12 C47 -17.5(8) 6 . . . ? O11 Zn2 O12 C47 2.4(5) . . . . ? N2 Zn2 O12 C47 102.2(5) . . . . ? O9 Zn2 O12 C47 -154.3(5) . . . . ? O10 Zn2 O12 C47 -93.8(5) . . . . ? C40 Zn2 O12 C47 -123.5(5) . . . . ? O6 Zn1 N1 C1 36.6(5) . . . . ? N3 Zn1 N1 C1 142.1(5) 5_566 . . . ? O7 Zn1 N1 C1 -116.7(5) . . . . ? O8 Zn1 N1 C1 -60.0(5) . . . . ? C33 Zn1 N1 C1 -86.9(5) . . . . ? O6 Zn1 N1 C5 -149.1(5) . . . . ? N3 Zn1 N1 C5 -43.5(5) 5_566 . . . ? O7 Zn1 N1 C5 57.6(5) . . . . ? O8 Zn1 N1 C5 114.3(5) . . . . ? C33 Zn1 N1 C5 87.4(5) . . . . ? C10 C11 N2 C7 3.8(9) . . . . ? C10 C11 N2 Zn2 -166.0(5) . . . . ? N4 Zn2 N2 C11 -92.9(5) 6 . . . ? O11 Zn2 N2 C11 162.7(5) . . . . ? O9 Zn2 N2 C11 14.1(5) . . . . ? O10 Zn2 N2 C11 37.2(9) . . . . ? O12 Zn2 N2 C11 102.2(5) . . . . ? C47 Zn2 N2 C11 131.0(5) . . . . ? C40 Zn2 N2 C11 21.4(6) . . . . ? N4 Zn2 N2 C7 97.8(5) 6 . . . ? O11 Zn2 N2 C7 -6.6(5) . . . . ? O9 Zn2 N2 C7 -155.1(5) . . . . ? O10 Zn2 N2 C7 -132.1(6) . . . . ? O12 Zn2 N2 C7 -67.0(5) . . . . ? C47 Zn2 N2 C7 -38.3(5) . . . . ? C40 Zn2 N2 C7 -147.9(5) . . . . ? N4 Zn2 O11 C47 171.9(5) 6 . . . ? N2 Zn2 O11 C47 -86.4(5) . . . . ? O9 Zn2 O11 C47 37.8(6) . . . . ? O10 Zn2 O11 C47 79.3(5) . . . . ? O12 Zn2 O11 C47 -2.2(5) . . . . ? C40 Zn2 O11 C47 63.0(6) . . . . ? C19 N4 C23 C22 -0.5(8) . . . . ? Zn2 N4 C23 C22 180.0(4) 6_556 . . . ? C18 O3 C15 C16 -0.6(8) . . . . ? C18 O3 C15 C14 -179.7(5) . . . . ? C15 O3 C18 C25 -165.5(4) . . . . ? C6 C25 C18 O3 54.8(6) . . . . ? C12 C25 C18 O3 -66.2(6) . . . . ? C24 C25 C18 O3 171.3(4) . . . . ? N4 C23 C22 C21 -0.4(9) . . . . ? C3 O1 C6 C25 -173.3(5) . . . . ? C12 C25 C6 O1 166.2(4) . . . . ? C18 C25 C6 O1 47.9(6) . . . . ? C24 C25 C6 O1 -68.5(5) . . . . ? C23 C22 C21 O4 177.8(5) . . . . ? C23 C22 C21 C20 2.1(8) . . . . ? C24 O4 C21 C22 3.2(8) . . . . ? C24 O4 C21 C20 179.0(4) . . . . ? C9 O2 C12 C25 171.4(5) . . . . ? C6 C25 C12 O2 61.5(6) . . . . ? C18 C25 C12 O2 -178.3(4) . . . . ? C24 C25 C12 O2 -60.1(6) . . . . ? C6 O1 C3 C2 -17.6(9) . . . . ? C6 O1 C3 C4 162.0(5) . . . . ? C5 C4 C3 O1 179.9(6) . . . . ? C5 C4 C3 C2 -0.5(10) . . . . ? O3 C15 C14 C13 178.7(5) . . . . ? C16 C15 C14 C13 -0.5(9) . . . . ? N2 C11 C10 C9 -1.3(10) . . . . ? O2 C9 C10 C11 177.1(5) . . . . ? C8 C9 C10 C11 -2.5(9) . . . . ? C21 O4 C24 C25 -163.6(5) . . . . ? C6 C25 C24 O4 -179.3(4) . . . . ? C12 C25 C24 O4 -55.6(6) . . . . ? C18 C25 C24 O4 62.5(5) . . . . ? Zn1 O8 C33 O7 3.1(6) . . . . ? Zn1 O8 C33 C34 -173.0(6) . . . . ? Zn1 O7 C33 O8 -3.5(6) . . . . ? Zn1 O7 C33 C34 172.6(5) . . . . ? O6 Zn1 C33 O8 -48.0(4) . . . . ? N1 Zn1 C33 O8 66.8(4) . . . . ? N3 Zn1 C33 O8 177.0(3) 5_566 . . . ? O7 Zn1 C33 O8 176.7(6) . . . . ? O6 Zn1 C33 O7 135.3(3) . . . . ? N1 Zn1 C33 O7 -109.9(4) . . . . ? N3 Zn1 C33 O7 0.3(5) 5_566 . . . ? O8 Zn1 C33 O7 -176.7(6) . . . . ? O6 Zn1 C33 C34 89(3) . . . . ? N1 Zn1 C33 C34 -156(3) . . . . ? N3 Zn1 C33 C34 -46(3) 5_566 . . . ? O7 Zn1 C33 C34 -46(3) . . . . ? O8 Zn1 C33 C34 137(4) . . . . ? O1 C3 C2 C1 179.3(6) . . . . ? C4 C3 C2 C1 -0.2(9) . . . . ? C11 N2 C7 C8 -2.7(9) . . . . ? Zn2 N2 C7 C8 167.3(5) . . . . ? C9 C8 C7 N2 -0.9(10) . . . . ? Zn2 O10 C40 O9 -4.1(7) . . . . ? Zn2 O10 C40 C41 173.6(7) . . . . ? Zn2 O9 C40 O10 4.3(7) . . . . ? Zn2 O9 C40 C41 -173.4(6) . . . . ? N4 Zn2 C40 O10 -75.6(4) 6 . . . ? O11 Zn2 C40 O10 34.7(5) . . . . ? N2 Zn2 C40 O10 170.4(4) . . . . ? O9 Zn2 C40 O10 -175.9(7) . . . . ? O12 Zn2 C40 O10 87.6(4) . . . . ? C47 Zn2 C40 O10 63.0(5) . . . . ? N4 Zn2 C40 O9 100.3(4) 6 . . . ? O11 Zn2 C40 O9 -149.5(4) . . . . ? N2 Zn2 C40 O9 -13.7(6) . . . . ? O10 Zn2 C40 O9 175.9(7) . . . . ? O12 Zn2 C40 O9 -96.6(4) . . . . ? C47 Zn2 C40 O9 -121.1(5) . . . . ? N4 Zn2 C40 C41 158(4) 6 . . . ? O11 Zn2 C40 C41 -92(4) . . . . ? N2 Zn2 C40 C41 44(4) . . . . ? O9 Zn2 C40 C41 57(4) . . . . ? O10 Zn2 C40 C41 -127(4) . . . . ? O12 Zn2 C40 C41 -39(4) . . . . ? C47 Zn2 C40 C41 -64(4) . . . . ? O8 C33 C34 C35 -13.7(10) . . . . ? O7 C33 C34 C35 170.2(6) . . . . ? Zn1 C33 C34 C35 -148(3) . . . . ? O8 C33 C34 C39 165.7(6) . . . . ? O7 C33 C34 C39 -10.5(10) . . . . ? Zn1 C33 C34 C39 32(4) . . . . ? C23 N4 C19 C20 -0.3(8) . . . . ? Zn2 N4 C19 C20 179.2(4) 6_556 . . . ? C32 C27 C28 C29 2.4(9) . . . . ? C26 C27 C28 C29 -173.0(5) . . . . ? O10 C40 C41 C46 175.9(7) . . . . ? O9 C40 C41 C46 -6.4(11) . . . . ? Zn2 C40 C41 C46 -60(4) . . . . ? O10 C40 C41 C42 -4.0(11) . . . . ? O9 C40 C41 C42 173.7(7) . . . . ? Zn2 C40 C41 C42 120(4) . . . . ? C28 C27 C32 C31 -1.6(9) . . . . ? C26 C27 C32 C31 173.6(5) . . . . ? C27 C32 C31 C30 -0.3(9) . . . . ? O3 C15 C16 C17 -179.7(5) . . . . ? C14 C15 C16 C17 -0.6(9) . . . . ? C1 N1 C5 C4 -1.2(9) . . . . ? Zn1 N1 C5 C4 -175.7(5) . . . . ? C3 C4 C5 N1 1.2(10) . . . . ? C13 N3 C17 C16 0.2(9) . . . . ? Zn1 N3 C17 C16 176.6(4) 5_566 . . . ? C15 C16 C17 N3 0.8(9) . . . . ? C27 C28 C29 C30 -1.1(9) . . . . ? N4 C19 C20 C21 2.1(9) . . . . ? C22 C21 C20 C19 -2.9(9) . . . . ? O4 C21 C20 C19 -179.1(5) . . . . ? C5 N1 C1 C2 0.5(9) . . . . ? Zn1 N1 C1 C2 175.1(5) . . . . ? C3 C2 C1 N1 0.2(10) . . . . ? C37 C38 C39 C34 -0.5(10) . . . . ? C35 C34 C39 C38 1.6(10) . . . . ? C33 C34 C39 C38 -177.7(6) . . . . ? C17 N3 C13 C14 -1.5(9) . . . . ? Zn1 N3 C13 C14 -177.7(4) 5_566 . . . ? C15 C14 C13 N3 1.6(9) . . . . ? C39 C34 C35 C36 -1.6(10) . . . . ? C33 C34 C35 C36 177.8(6) . . . . ? C37 C36 C35 C34 0.4(10) . . . . ? Zn1 O6 C26 O5 5.6(7) . . . . ? Zn1 O6 C26 C27 -171.1(4) . . . . ? C32 C27 C26 O5 -159.6(6) . . . . ? C28 C27 C26 O5 15.7(9) . . . . ? C32 C27 C26 O6 17.1(9) . . . . ? C28 C27 C26 O6 -167.7(5) . . . . ? C42 C41 C46 C45 -0.7(11) . . . . ? C40 C41 C46 C45 179.4(7) . . . . ? C41 C46 C45 C44 0.5(12) . . . . ? C28 C29 C30 C31 -0.9(9) . . . . ? C32 C31 C30 C29 1.6(9) . . . . ? C35 C36 C37 C38 0.8(11) . . . . ? C39 C38 C37 C36 -0.7(11) . . . . ? C46 C45 C44 C43 -0.1(12) . . . . ? C45 C44 C43 C42 -0.2(13) . . . . ? C44 C43 C42 C41 0.0(12) . . . . ? C46 C41 C42 C43 0.5(11) . . . . ? C40 C41 C42 C43 -179.6(7) . . . . ? Zn2 O12 C47 O11 -3.9(8) . . . . ? Zn2 O12 C47 C48 166.4(8) . . . . ? Zn2 O11 C47 O12 4.3(9) . . . . ? Zn2 O11 C47 C48 -165.9(7) . . . . ? N4 Zn2 C47 O12 172.9(3) 6 . . . ? O11 Zn2 C47 O12 -176.0(8) . . . . ? N2 Zn2 C47 O12 -78.8(5) . . . . ? O9 Zn2 C47 O12 28.5(5) . . . . ? O10 Zn2 C47 O12 83.6(4) . . . . ? C40 Zn2 C47 O12 57.5(5) . . . . ? N4 Zn2 C47 O11 -11.1(6) 6 . . . ? N2 Zn2 C47 O11 97.2(5) . . . . ? O9 Zn2 C47 O11 -155.5(4) . . . . ? O10 Zn2 C47 O11 -100.3(5) . . . . ? O12 Zn2 C47 O11 176.0(8) . . . . ? C40 Zn2 C47 O11 -126.5(5) . . . . ? N4 Zn2 C47 C48 61(4) 6 . . . ? O11 Zn2 C47 C48 72(3) . . . . ? N2 Zn2 C47 C48 169(3) . . . . ? O9 Zn2 C47 C48 -84(4) . . . . ? O10 Zn2 C47 C48 -28(3) . . . . ? O12 Zn2 C47 C48 -112(4) . . . . ? C40 Zn2 C47 C48 -55(4) . . . . ? O12 C47 C48 C49 -172.2(8) . . . . ? O11 C47 C48 C49 -1.7(13) . . . . ? Zn2 C47 C48 C49 -66(4) . . . . ? O12 C47 C48 C53 0.6(13) . . . . ? O11 C47 C48 C53 171.1(8) . . . . ? Zn2 C47 C48 C53 107(3) . . . . ? C49 C48 C53 C52 -1.4(14) . . . . ? C47 C48 C53 C52 -173.8(7) . . . . ? C53 C48 C49 C50 3.0(14) . . . . ? C47 C48 C49 C50 175.5(7) . . . . ? C50 C51 C52 C53 -4.3(14) . . . . ? C48 C53 C52 C51 1.7(13) . . . . ? C52 C51 C50 C49 5.8(15) . . . . ? C48 C49 C50 C51 -4.9(13) . . . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 1.173 _refine_diff_density_min -0.499 _refine_diff_density_rms 0.094 data_compound6 _database_code_depnum_ccdc_archive 'CCDC 877832' #TrackingRef 'web_deposit_cif_file_0_BaoLi_1334969855.all.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C41 H40 N4 O16 Zn2' _chemical_formula_weight 975.51 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 9.1909(13) _cell_length_b 26.002(3) _cell_length_c 20.101(3) _cell_angle_alpha 90.00 _cell_angle_beta 102.787(14) _cell_angle_gamma 90.00 _cell_volume 4684.5(10) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour coloress _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.383 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2008 _exptl_absorpt_coefficient_mu 1.094 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8109 _exptl_absorpt_correction_T_max 0.8985 _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET) (compiled Apr 27 2007,17:53:11) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _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 'Oxford Gemini S Ultra' _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 12112 _diffrn_reflns_av_R_equivalents 0.0857 _diffrn_reflns_av_sigmaI/netI 0.1820 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 2.81 _diffrn_reflns_theta_max 26.00 _reflns_number_total 4593 _reflns_number_gt 2399 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlis CCD, Oxford Diffraction Ltd.' _computing_cell_refinement 'CrysAlis RED, Oxford Diffraction Ltd.' _computing_data_reduction 'CrysAlis RED, Oxford Diffraction Ltd.' _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^)+(0.0346P)^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 4593 _refine_ls_number_parameters 280 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1103 _refine_ls_R_factor_gt 0.0521 _refine_ls_wR_factor_ref 0.1032 _refine_ls_wR_factor_gt 0.0943 _refine_ls_goodness_of_fit_ref 0.814 _refine_ls_restrained_S_all 0.814 _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 0.72037(6) -0.121901(18) -0.01731(3) 0.01778(15) Uani 1 1 d . . . O3 O 0.5389(4) -0.16226(11) -0.02686(17) 0.0278(8) Uani 1 1 d . . . O6 O 1.0107(3) -0.42491(11) -0.17423(17) 0.0259(8) Uani 1 1 d . . . C6 C 0.9054(5) -0.32229(14) -0.2130(2) 0.0201(11) Uani 1 1 d . . . H6A H 0.8193 -0.3087 -0.2451 0.024 Uiso 1 1 calc R . . H6B H 0.8708 -0.3429 -0.1794 0.024 Uiso 1 1 calc R . . O5 O 0.9980(3) -0.28114(10) -0.18036(16) 0.0221(8) Uani 1 1 d . . . C12 C 1.1047(5) -0.38915(15) -0.1986(2) 0.0191(11) Uani 1 1 d . . . H12A H 1.1739 -0.4071 -0.2205 0.023 Uiso 1 1 calc R . . H12B H 1.1613 -0.3688 -0.1612 0.023 Uiso 1 1 calc R . . C15 C 0.9446(5) -0.08615(16) 0.1792(2) 0.0183(11) Uani 1 1 d . . . C9 C 1.0698(5) -0.46636(15) -0.1378(2) 0.0192(11) Uani 1 1 d . . . C10 C 1.2197(5) -0.47720(15) -0.1187(2) 0.0192(11) Uani 1 1 d . . . H10A H 1.2904 -0.4550 -0.1295 0.023 Uiso 1 1 calc R . . C5 C 0.9402(5) -0.16267(16) -0.0985(3) 0.0262(12) Uani 1 1 d . . . H5A H 0.9850 -0.1305 -0.0916 0.031 Uiso 1 1 calc R . . N1 N 0.8203(4) -0.17180(13) -0.07129(19) 0.0207(9) Uani 1 1 d . . . C13 C 1.0000 -0.3546(2) -0.2500 0.0185(15) Uani 1 2 d S . . C4 C 0.9991(5) -0.19801(16) -0.1354(3) 0.0262(12) Uani 1 1 d . . . H4A H 1.0809 -0.1897 -0.1536 0.031 Uiso 1 1 calc R . . O4 O 0.3898(4) -0.11734(11) 0.02638(18) 0.0386(9) Uani 1 1 d . . . C14 C 0.8841(5) -0.08574(18) 0.1042(3) 0.0234(12) Uani 1 1 d . . . N2 N 1.1640(4) -0.55579(13) -0.06676(19) 0.0197(9) Uani 1 1 d . . . O1 O 0.8222(4) -0.12701(11) 0.07764(15) 0.0287(8) Uani 1 1 d . . . C19 C 0.3327(5) -0.20521(16) -0.0006(2) 0.0206(11) Uani 1 1 d . . . C20 C 0.2178(5) -0.20649(17) 0.0338(3) 0.0252(12) Uani 1 1 d . . . H20A H 0.1959 -0.1774 0.0565 0.030 Uiso 1 1 calc R . . C11 C 1.2617(5) -0.52212(16) -0.0829(2) 0.0205(11) Uani 1 1 d . . . H11A H 1.3630 -0.5295 -0.0693 0.025 Uiso 1 1 calc R . . C16 C 0.9721(5) -0.13188(16) 0.2149(2) 0.0223(11) Uani 1 1 d . . . H16A H 0.9529 -0.1630 0.1917 0.027 Uiso 1 1 calc R . . C1 C 0.7617(6) -0.21949(16) -0.0810(3) 0.0290(13) Uani 1 1 d . . . H1A H 0.6803 -0.2271 -0.0624 0.035 Uiso 1 1 calc R . . C3 C 0.9344(5) -0.24670(17) -0.1455(2) 0.0194(11) Uani 1 1 d . . . C17 C 0.9736(5) -0.03999(16) 0.2149(2) 0.0240(12) Uani 1 1 d . . . H17A H 0.9573 -0.0089 0.1915 0.029 Uiso 1 1 calc R . . C8 C 0.9682(5) -0.49977(17) -0.1208(3) 0.0316(14) Uani 1 1 d . . . H8A H 0.8666 -0.4928 -0.1334 0.038 Uiso 1 1 calc R . . C18 C 0.4271(5) -0.15743(17) 0.0010(2) 0.0221(11) Uani 1 1 d . . . C21 C 0.3641(5) -0.24931(17) -0.0343(2) 0.0239(13) Uani 1 1 d . . . H21A H 0.4413 -0.2488 -0.0574 0.029 Uiso 1 1 calc R . . C2 C 0.8147(6) -0.25724(17) -0.1166(3) 0.0276(13) Uani 1 1 d . . . H2A H 0.7707 -0.2896 -0.1213 0.033 Uiso 1 1 calc R . . C7 C 1.0182(6) -0.54362(17) -0.0852(3) 0.0298(13) Uani 1 1 d . . . H7A H 0.9488 -0.5658 -0.0732 0.036 Uiso 1 1 calc R . . O2 O 0.8942(4) -0.04619(12) 0.07041(17) 0.0379(10) Uani 1 1 d . . . O1W O 0.8447(4) 0.06125(12) 0.06455(19) 0.0453(11) Uani 1 1 d . . . H1WA H 0.8075 0.0536 0.0984 0.054 Uiso 1 1 d R . . H1WB H 0.9101 0.0343 0.0549 0.054 Uiso 1 1 d R . . O2W O 0.8425(10) 0.0936(3) 0.2062(5) 0.240(4) Uiso 1 1 d . . . H2WA H 0.8654 0.1287 0.1957 0.288 Uiso 1 1 calc R . . H2WB H 0.9227 0.0705 0.2019 0.288 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 0.0236(3) 0.0108(2) 0.0182(3) -0.0004(3) 0.0032(2) -0.0017(3) O3 0.029(2) 0.0190(17) 0.037(2) -0.0060(16) 0.0125(18) -0.0071(15) O6 0.0200(19) 0.0226(17) 0.035(2) 0.0118(16) 0.0063(16) -0.0005(15) C6 0.026(3) 0.011(2) 0.022(3) -0.002(2) 0.005(2) -0.004(2) O5 0.027(2) 0.0127(16) 0.028(2) -0.0101(15) 0.0088(17) -0.0011(14) C12 0.022(3) 0.012(3) 0.023(3) 0.003(2) 0.004(2) -0.0015(19) C15 0.012(3) 0.023(3) 0.022(3) -0.003(2) 0.008(2) -0.002(2) C9 0.022(3) 0.010(2) 0.029(3) 0.008(2) 0.010(2) 0.001(2) C10 0.027(3) 0.010(2) 0.022(3) 0.005(2) 0.009(2) -0.006(2) C5 0.028(3) 0.009(2) 0.043(3) -0.001(2) 0.011(3) -0.004(2) N1 0.028(2) 0.016(2) 0.017(2) -0.0013(18) 0.0037(19) -0.0024(18) C13 0.026(4) 0.011(3) 0.016(4) 0.000 -0.001(3) 0.000 C4 0.028(3) 0.018(3) 0.036(3) -0.009(2) 0.014(3) -0.006(2) O4 0.052(2) 0.0134(17) 0.058(3) -0.0128(18) 0.029(2) -0.0070(17) C14 0.022(3) 0.025(3) 0.024(3) 0.001(2) 0.007(2) -0.002(2) N2 0.021(2) 0.018(2) 0.018(2) 0.0012(18) 0.0010(19) -0.0039(18) O1 0.045(2) 0.0186(18) 0.0197(18) 0.0000(16) 0.0020(16) -0.0026(17) C19 0.021(3) 0.022(3) 0.016(3) 0.000(2) -0.001(2) -0.004(2) C20 0.031(3) 0.013(3) 0.032(3) -0.005(2) 0.009(3) 0.000(2) C11 0.017(3) 0.024(3) 0.019(3) 0.001(2) 0.002(2) -0.001(2) C16 0.026(3) 0.019(3) 0.021(3) -0.005(2) 0.005(2) 0.001(2) C1 0.035(4) 0.018(3) 0.035(4) -0.005(2) 0.012(3) -0.006(2) C3 0.021(3) 0.020(2) 0.016(3) -0.005(2) 0.002(2) 0.005(2) C17 0.029(3) 0.019(2) 0.024(3) 0.001(2) 0.006(2) -0.001(2) C8 0.015(3) 0.026(3) 0.051(4) 0.019(3) 0.000(3) -0.001(2) C18 0.030(3) 0.020(3) 0.015(3) 0.006(2) 0.001(2) -0.004(2) C21 0.026(3) 0.025(2) 0.023(3) -0.002(2) 0.011(3) -0.006(2) C2 0.043(4) 0.012(3) 0.031(3) -0.010(2) 0.015(3) -0.005(2) C7 0.027(3) 0.023(3) 0.043(4) 0.015(3) 0.014(3) -0.001(2) O2 0.056(3) 0.034(2) 0.017(2) 0.0042(17) -0.0048(18) -0.0139(19) O1W 0.046(3) 0.036(2) 0.058(3) -0.013(2) 0.020(2) -0.0088(19) _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 1.935(3) . ? Zn1 O3 1.944(3) . ? Zn1 N2 1.996(3) 3_455 ? Zn1 N1 2.036(4) . ? O3 C18 1.280(5) . ? O6 C9 1.348(5) . ? O6 C12 1.428(4) . ? C6 O5 1.433(5) . ? C6 C13 1.517(5) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? O5 C3 1.348(5) . ? C12 C13 1.537(5) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C15 C16 1.383(5) . ? C15 C17 1.394(5) . ? C15 C14 1.486(6) . ? C9 C8 1.372(6) . ? C9 C10 1.375(6) . ? C10 C11 1.381(6) . ? C10 H10A 0.9300 . ? C5 N1 1.355(5) . ? C5 C4 1.367(6) . ? C5 H5A 0.9300 . ? N1 C1 1.349(5) . ? C13 C6 1.517(5) 2_754 ? C13 C12 1.537(5) 2_754 ? C4 C3 1.394(6) . ? C4 H4A 0.9300 . ? O4 C18 1.242(5) . ? C14 O2 1.247(5) . ? C14 O1 1.275(5) . ? N2 C11 1.345(5) . ? N2 C7 1.346(6) . ? N2 Zn1 1.996(3) 3_545 ? C19 C20 1.384(6) . ? C19 C21 1.395(6) . ? C19 C18 1.511(6) . ? C20 C21 1.375(6) 7_545 ? C20 H20A 0.9300 . ? C11 H11A 0.9300 . ? C16 C16 1.391(9) 2_755 ? C16 H16A 0.9300 . ? C1 C2 1.366(6) . ? C1 H1A 0.9300 . ? C3 C2 1.381(6) . ? C17 C17 1.387(9) 2_755 ? C17 H17A 0.9300 . ? C8 C7 1.371(6) . ? C8 H8A 0.9300 . ? C21 C20 1.375(6) 7_545 ? C21 H21A 0.9300 . ? C2 H2A 0.9300 . ? C7 H7A 0.9300 . ? O1W H1WA 0.8501 . ? O1W H1WB 0.9702 . ? O2W H2WA 0.9700 . ? O2W H2WB 0.9700 . ? 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 O3 106.10(13) . . ? O1 Zn1 N2 124.46(14) . 3_455 ? O3 Zn1 N2 107.05(14) . 3_455 ? O1 Zn1 N1 107.76(14) . . ? O3 Zn1 N1 94.71(14) . . ? N2 Zn1 N1 112.43(15) 3_455 . ? C18 O3 Zn1 131.2(3) . . ? C9 O6 C12 120.4(3) . . ? O5 C6 C13 106.9(3) . . ? O5 C6 H6A 110.3 . . ? C13 C6 H6A 110.3 . . ? O5 C6 H6B 110.3 . . ? C13 C6 H6B 110.3 . . ? H6A C6 H6B 108.6 . . ? C3 O5 C6 116.9(3) . . ? O6 C12 C13 106.0(3) . . ? O6 C12 H12A 110.5 . . ? C13 C12 H12A 110.5 . . ? O6 C12 H12B 110.5 . . ? C13 C12 H12B 110.5 . . ? H12A C12 H12B 108.7 . . ? C16 C15 C17 118.7(4) . . ? C16 C15 C14 121.1(4) . . ? C17 C15 C14 120.2(4) . . ? O6 C9 C8 115.3(4) . . ? O6 C9 C10 125.0(4) . . ? C8 C9 C10 119.7(4) . . ? C9 C10 C11 117.8(4) . . ? C9 C10 H10A 121.1 . . ? C11 C10 H10A 121.1 . . ? N1 C5 C4 123.9(4) . . ? N1 C5 H5A 118.1 . . ? C4 C5 H5A 118.1 . . ? C1 N1 C5 115.9(4) . . ? C1 N1 Zn1 116.8(3) . . ? C5 N1 Zn1 127.3(3) . . ? C6 C13 C6 112.8(5) 2_754 . ? C6 C13 C12 109.6(2) 2_754 2_754 ? C6 C13 C12 108.2(2) . 2_754 ? C6 C13 C12 108.2(2) 2_754 . ? C6 C13 C12 109.6(2) . . ? C12 C13 C12 108.4(5) 2_754 . ? C5 C4 C3 118.8(4) . . ? C5 C4 H4A 120.6 . . ? C3 C4 H4A 120.6 . . ? O2 C14 O1 123.1(4) . . ? O2 C14 C15 120.1(4) . . ? O1 C14 C15 116.8(4) . . ? C11 N2 C7 117.2(4) . . ? C11 N2 Zn1 124.6(3) . 3_545 ? C7 N2 Zn1 118.2(3) . 3_545 ? C14 O1 Zn1 115.4(3) . . ? C20 C19 C21 119.0(4) . . ? C20 C19 C18 120.5(4) . . ? C21 C19 C18 120.4(4) . . ? C21 C20 C19 120.3(4) 7_545 . ? C21 C20 H20A 119.9 7_545 . ? C19 C20 H20A 119.9 . . ? N2 C11 C10 123.5(4) . . ? N2 C11 H11A 118.3 . . ? C10 C11 H11A 118.3 . . ? C15 C16 C16 120.7(2) . 2_755 ? C15 C16 H16A 119.6 . . ? C16 C16 H16A 119.6 2_755 . ? N1 C1 C2 124.0(5) . . ? N1 C1 H1A 118.0 . . ? C2 C1 H1A 118.0 . . ? O5 C3 C2 124.4(4) . . ? O5 C3 C4 117.3(4) . . ? C2 C3 C4 118.3(4) . . ? C17 C17 C15 120.6(3) 2_755 . ? C17 C17 H17A 119.7 2_755 . ? C15 C17 H17A 119.7 . . ? C7 C8 C9 119.2(5) . . ? C7 C8 H8A 120.4 . . ? C9 C8 H8A 120.4 . . ? O4 C18 O3 125.7(4) . . ? O4 C18 C19 119.3(4) . . ? O3 C18 C19 115.0(4) . . ? C20 C21 C19 120.7(4) 7_545 . ? C20 C21 H21A 119.6 7_545 . ? C19 C21 H21A 119.6 . . ? C1 C2 C3 119.1(4) . . ? C1 C2 H2A 120.4 . . ? C3 C2 H2A 120.4 . . ? N2 C7 C8 122.5(4) . . ? N2 C7 H7A 118.7 . . ? C8 C7 H7A 118.7 . . ? H1WA O1W H1WB 111.6 . . ? H2WA O2W H2WB 110.9 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 Zn1 O3 C18 61.3(4) . . . . ? N2 Zn1 O3 C18 -73.4(4) 3_455 . . . ? N1 Zn1 O3 C18 171.4(4) . . . . ? C13 C6 O5 C3 178.5(3) . . . . ? C9 O6 C12 C13 167.9(3) . . . . ? C12 O6 C9 C8 -176.0(4) . . . . ? C12 O6 C9 C10 2.5(7) . . . . ? O6 C9 C10 C11 -178.2(4) . . . . ? C8 C9 C10 C11 0.2(7) . . . . ? C4 C5 N1 C1 1.8(7) . . . . ? C4 C5 N1 Zn1 -178.6(4) . . . . ? O1 Zn1 N1 C1 92.2(4) . . . . ? O3 Zn1 N1 C1 -16.3(4) . . . . ? N2 Zn1 N1 C1 -127.0(4) 3_455 . . . ? O1 Zn1 N1 C5 -87.4(4) . . . . ? O3 Zn1 N1 C5 164.0(4) . . . . ? N2 Zn1 N1 C5 53.4(4) 3_455 . . . ? O5 C6 C13 C6 -42.7(2) . . . 2_754 ? O5 C6 C13 C12 -164.1(3) . . . 2_754 ? O5 C6 C13 C12 77.9(4) . . . . ? O6 C12 C13 C6 -169.8(3) . . . 2_754 ? O6 C12 C13 C6 66.9(4) . . . . ? O6 C12 C13 C12 -51.0(2) . . . 2_754 ? N1 C5 C4 C3 -0.8(8) . . . . ? C16 C15 C14 O2 -162.3(4) . . . . ? C17 C15 C14 O2 18.3(7) . . . . ? C16 C15 C14 O1 18.2(7) . . . . ? C17 C15 C14 O1 -161.2(4) . . . . ? O2 C14 O1 Zn1 -7.8(6) . . . . ? C15 C14 O1 Zn1 171.6(3) . . . . ? O3 Zn1 O1 C14 -140.6(3) . . . . ? N2 Zn1 O1 C14 -16.0(4) 3_455 . . . ? N1 Zn1 O1 C14 118.9(3) . . . . ? C21 C19 C20 C21 -0.2(8) . . . 7_545 ? C18 C19 C20 C21 -177.6(5) . . . 7_545 ? C7 N2 C11 C10 -2.0(6) . . . . ? Zn1 N2 C11 C10 178.3(3) 3_545 . . . ? C9 C10 C11 N2 0.9(7) . . . . ? C17 C15 C16 C16 -0.2(8) . . . 2_755 ? C14 C15 C16 C16 -179.6(5) . . . 2_755 ? C5 N1 C1 C2 -0.9(7) . . . . ? Zn1 N1 C1 C2 179.4(4) . . . . ? C6 O5 C3 C2 26.4(6) . . . . ? C6 O5 C3 C4 -156.7(4) . . . . ? C5 C4 C3 O5 -178.0(4) . . . . ? C5 C4 C3 C2 -1.0(8) . . . . ? C16 C15 C17 C17 -1.1(8) . . . 2_755 ? C14 C15 C17 C17 178.3(5) . . . 2_755 ? O6 C9 C8 C7 178.4(4) . . . . ? C10 C9 C8 C7 -0.2(7) . . . . ? Zn1 O3 C18 O4 21.5(7) . . . . ? Zn1 O3 C18 C19 -160.6(3) . . . . ? C20 C19 C18 O4 -8.5(7) . . . . ? C21 C19 C18 O4 174.1(4) . . . . ? C20 C19 C18 O3 173.5(4) . . . . ? C21 C19 C18 O3 -3.9(7) . . . . ? C20 C19 C21 C20 0.2(8) . . . 7_545 ? C18 C19 C21 C20 177.6(5) . . . 7_545 ? N1 C1 C2 C3 -0.8(8) . . . . ? O5 C3 C2 C1 178.6(5) . . . . ? C4 C3 C2 C1 1.7(8) . . . . ? C11 N2 C7 C8 2.0(7) . . . . ? Zn1 N2 C7 C8 -178.3(4) 3_545 . . . ? C9 C8 C7 N2 -1.0(8) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.836 _refine_diff_density_min -0.550 _refine_diff_density_rms 0.088 loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons 1 -0.005 0.337 0.027 1525.6 -33.9 _platon_squeeze_details ; ; #_eof #End of Crystallographic Information File