# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Feng Luo' _publ_contact_author_email ecitluofeng@163.com _publ_author_name 'Feng Luo' data_1 _database_code_depnum_ccdc_archive 'CCDC 897818' #TrackingRef '- 1.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C45 H30 N5 O15 Zn2' _chemical_formula_weight 1011.48 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 C2/m loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' _cell_length_a 13.0843(2) _cell_length_b 25.4045(4) _cell_length_c 16.3416(3) _cell_angle_alpha 90.00 _cell_angle_beta 93.9740(10) _cell_angle_gamma 90.00 _cell_volume 5418.89(16) _cell_formula_units_Z 4 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 9947 _cell_measurement_theta_min 2.22 _cell_measurement_theta_max 27.50 _exptl_crystal_description Block _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.240 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2060 _exptl_absorpt_coefficient_mu 0.948 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.7975 _exptl_absorpt_correction_T_max 0.8331 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 20858 _diffrn_reflns_av_R_equivalents 0.0248 _diffrn_reflns_av_sigmaI/netI 0.0209 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.09 _diffrn_reflns_theta_max 25.00 _reflns_number_total 4880 _reflns_number_gt 4275 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _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^)+(0.0660P)^2^+2.9616P] 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 refu _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4880 _refine_ls_number_parameters 317 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0361 _refine_ls_R_factor_gt 0.0321 _refine_ls_wR_factor_ref 0.1043 _refine_ls_wR_factor_gt 0.1020 _refine_ls_goodness_of_fit_ref 1.109 _refine_ls_restrained_S_all 1.109 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 1.45224(16) 0.21683(9) 0.52218(13) 0.0311(5) Uani 1 1 d . . . C2 C 1.32646(17) 0.26182(9) 0.59855(14) 0.0337(5) Uani 1 1 d . . . H2 H 1.3028 0.2929 0.6207 0.040 Uiso 1 1 calc R . . C3 C 0.7780(3) 0.0000 0.7253(2) 0.0350(7) Uani 1 2 d S . . H3 H 0.8133 0.0000 0.7767 0.042 Uiso 1 2 calc SR . . C4 C 0.77542(17) 0.09898(8) 0.73057(14) 0.0330(5) Uani 1 1 d . . . C5 C 0.67052(17) 0.17126(9) 0.93918(15) 0.0349(5) Uani 1 1 d . . . C6 C 1.05534(16) 0.25900(9) 0.73345(13) 0.0298(5) Uani 1 1 d . . . C7 C 0.58205(15) 0.20104(9) 0.97094(12) 0.0281(4) Uani 1 1 d . . . C8 C 0.88057(16) 0.27095(9) 0.81352(13) 0.0329(5) Uani 1 1 d . . . H8 H 0.8209 0.2752 0.8407 0.040 Uiso 1 1 calc R . . C9 C 1.27346(16) 0.21543(9) 0.60819(14) 0.0335(5) Uani 1 1 d . . . C10 C 1.41439(17) 0.26239(9) 0.55622(14) 0.0348(5) Uani 1 1 d . . . H10 H 1.4490 0.2940 0.5504 0.042 Uiso 1 1 calc R . . C11 C 1.17844(18) 0.21052(10) 0.65419(15) 0.0395(6) Uani 1 1 d . . . C12 C 1.00507(16) 0.21631(9) 0.76623(13) 0.0312(5) Uani 1 1 d . . . H12 H 1.0318 0.1827 0.7609 0.037 Uiso 1 1 calc R . . C13 C 0.5000 0.17390(13) 1.0000 0.0314(7) Uani 1 2 d S . . H13 H 0.5000 0.1373 1.0000 0.038 Uiso 1 2 calc SR . . C14 C 1.01506(17) 0.30890(9) 0.74246(14) 0.0367(5) Uani 1 1 d . . . H14 H 1.0471 0.3381 0.7214 0.044 Uiso 1 1 calc R . . C15 C 0.7027(2) 0.04720(10) 0.61015(16) 0.0510(7) Uani 1 1 d . . . H15 H 0.6847 0.0789 0.5845 0.061 Uiso 1 1 calc R . . C16 C 1.3098(2) 0.16993(10) 0.57375(18) 0.0463(6) Uani 1 1 d . . . H16 H 1.2746 0.1385 0.5791 0.056 Uiso 1 1 calc R . . C17 C 0.75231(19) 0.04760(9) 0.68796(14) 0.0381(5) Uani 1 1 d . . . C18 C 0.92704(18) 0.31465(10) 0.78290(15) 0.0401(6) Uani 1 1 d . . . H18 H 0.8990 0.3479 0.7895 0.048 Uiso 1 1 calc R . . C19 C 0.6795(4) 0.0000 0.5702(2) 0.0576(11) Uani 1 2 d S . . C20 C 0.5000 0.28304(12) 1.0000 0.0261(6) Uani 1 2 d S . . C21 C 0.58202(15) 0.25554(8) 0.97119(12) 0.0274(4) Uani 1 1 d . . . H21 H 0.6371 0.2738 0.9520 0.033 Uiso 1 1 calc R . . C22 C 0.6315(4) 0.0000 0.4847(3) 0.0737(15) Uani 1 2 d S . . C23 C 1.3975(2) 0.17056(10) 0.53173(16) 0.0438(6) Uani 1 1 d . . . H23 H 1.4206 0.1394 0.5093 0.053 Uiso 1 1 calc R . . C24 C 0.5000 0.34201(11) 1.0000 0.0271(6) Uani 1 2 d S . . C25 C 0.5128(6) 0.0000 0.2756(4) 0.144(4) Uani 1 2 d S . . C26 C 0.4464(6) 0.0481(2) 0.1550(4) 0.154(3) Uani 1 1 d . . . H26A H 0.4436 0.0770 0.1927 0.231 Uiso 1 1 calc R . . H26B H 0.3809 0.0442 0.1253 0.231 Uiso 1 1 calc R . . H26C H 0.4978 0.0550 0.1172 0.231 Uiso 1 1 calc R . . N1 N 0.91888(13) 0.22271(7) 0.80529(10) 0.0282(4) Uani 1 1 d . . . N2 N 1.14542(14) 0.25409(8) 0.69127(12) 0.0354(4) Uani 1 1 d . . . H2A H 1.1831 0.2817 0.6890 0.042 Uiso 1 1 calc R . . N3 N 0.4717(4) 0.0000 0.2002(3) 0.0815(13) Uani 1 2 d S . . O1 O 0.73577(13) 0.13971(6) 0.70340(11) 0.0442(4) Uani 1 1 d . . . O2 O 0.83590(13) 0.09651(6) 0.79543(10) 0.0415(4) Uani 1 1 d . . . O3 O 0.6145(3) 0.04295(9) 0.44972(15) 0.1170(13) Uani 1 1 d . . . O4 O 1.13282(18) 0.16889(8) 0.65663(17) 0.0739(8) Uani 1 1 d . . . O5 O 0.73060(11) 0.19844(6) 0.89754(10) 0.0389(4) Uani 1 1 d . . . O6 O 0.68259(16) 0.12457(8) 0.95431(16) 0.0719(7) Uani 1 1 d . . . O7 O 0.44112(12) 0.36626(6) 0.94909(10) 0.0394(4) Uani 1 1 d . . . O11 O 0.5383(5) -0.0524(2) 0.3056(3) 0.0986(19) Uani 0.50 1 d P . . Zn1 Zn 0.846473(17) 0.161213(9) 0.857965(14) 0.02690(11) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0295(11) 0.0355(13) 0.0284(11) -0.0013(9) 0.0032(9) 0.0002(9) C2 0.0345(11) 0.0311(12) 0.0364(12) -0.0045(9) 0.0092(9) 0.0005(9) C3 0.0464(18) 0.0246(16) 0.0330(16) 0.000 -0.0050(14) 0.000 C4 0.0400(12) 0.0228(12) 0.0364(12) -0.0018(9) 0.0050(10) -0.0010(9) C5 0.0315(11) 0.0313(13) 0.0423(13) -0.0060(10) 0.0069(10) 0.0004(9) C6 0.0290(10) 0.0312(12) 0.0295(10) -0.0024(9) 0.0047(8) -0.0043(9) C7 0.0270(10) 0.0294(12) 0.0283(10) -0.0022(9) 0.0046(8) 0.0005(9) C8 0.0312(11) 0.0320(12) 0.0362(12) -0.0030(9) 0.0069(9) 0.0013(9) C9 0.0324(11) 0.0334(12) 0.0355(12) -0.0028(9) 0.0083(9) -0.0013(9) C10 0.0348(11) 0.0301(12) 0.0405(12) 0.0002(10) 0.0095(10) -0.0036(9) C11 0.0385(12) 0.0328(13) 0.0490(14) -0.0055(11) 0.0155(11) -0.0074(10) C12 0.0325(11) 0.0284(12) 0.0335(11) -0.0011(9) 0.0078(9) 0.0009(9) C13 0.0323(16) 0.0263(16) 0.0361(17) 0.000 0.0065(13) 0.000 C14 0.0386(12) 0.0271(12) 0.0454(13) 0.0001(10) 0.0093(10) -0.0058(10) C15 0.083(2) 0.0228(13) 0.0439(14) 0.0040(11) -0.0179(14) 0.0031(12) C16 0.0447(14) 0.0331(13) 0.0638(17) -0.0104(12) 0.0223(13) -0.0085(11) C17 0.0529(14) 0.0229(12) 0.0374(12) -0.0019(10) -0.0049(11) 0.0002(10) C18 0.0424(13) 0.0259(12) 0.0531(15) -0.0031(11) 0.0105(11) 0.0031(10) C19 0.095(3) 0.0272(19) 0.046(2) 0.000 -0.025(2) 0.000 C20 0.0272(14) 0.0266(16) 0.0241(14) 0.000 -0.0007(11) 0.000 C21 0.0254(10) 0.0283(11) 0.0289(10) -0.0005(9) 0.0044(8) -0.0037(8) C22 0.123(4) 0.034(2) 0.058(3) 0.000 -0.033(3) 0.000 C23 0.0441(14) 0.0349(13) 0.0546(16) -0.0115(11) 0.0198(12) -0.0041(11) C24 0.0279(15) 0.0240(16) 0.0297(15) 0.000 0.0038(12) 0.000 C25 0.097(5) 0.255(12) 0.076(4) 0.000 -0.014(4) 0.000 C26 0.203(7) 0.083(4) 0.167(5) 0.022(4) -0.047(5) 0.009(4) N1 0.0275(9) 0.0299(10) 0.0277(9) -0.0015(7) 0.0042(7) -0.0025(7) N2 0.0345(10) 0.0296(10) 0.0437(11) -0.0046(8) 0.0148(8) -0.0073(8) N3 0.107(3) 0.056(2) 0.078(3) 0.000 -0.024(3) 0.000 O1 0.0568(11) 0.0203(8) 0.0549(10) -0.0005(8) -0.0012(8) 0.0041(7) O2 0.0550(10) 0.0277(9) 0.0403(9) -0.0094(7) -0.0072(8) 0.0027(7) O3 0.225(4) 0.0421(14) 0.0725(16) 0.0089(12) -0.069(2) 0.0047(18) O4 0.0746(14) 0.0366(11) 0.118(2) -0.0245(11) 0.0625(15) -0.0201(10) O5 0.0322(8) 0.0382(9) 0.0481(9) -0.0031(8) 0.0165(7) 0.0008(7) O6 0.0629(12) 0.0324(11) 0.1263(19) 0.0055(12) 0.0494(13) 0.0119(9) O7 0.0452(9) 0.0268(9) 0.0443(9) -0.0001(7) -0.0108(7) 0.0016(7) O11 0.154(5) 0.063(3) 0.072(3) 0.001(3) -0.043(3) 0.018(3) Zn1 0.02730(16) 0.02232(17) 0.03148(17) -0.00322(9) 0.00493(10) -0.00062(9) _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 C10 1.390(3) . ? C1 C23 1.391(3) . ? C1 C1 1.488(4) 2_856 ? C2 C9 1.382(3) . ? C2 C10 1.383(3) . ? C2 H2 0.9300 . ? C3 C17 1.385(3) . ? C3 C17 1.385(3) 6 ? C3 H3 0.9300 . ? C4 O1 1.227(3) . ? C4 O2 1.280(3) . ? C4 C17 1.500(3) . ? C5 O6 1.220(3) . ? C5 O5 1.277(3) . ? C5 C7 1.505(3) . ? C6 C14 1.385(3) . ? C6 C12 1.394(3) . ? C6 N2 1.412(3) . ? C7 C21 1.385(3) . ? C7 C13 1.387(3) . ? C8 N1 1.334(3) . ? C8 C18 1.377(3) . ? C8 H8 0.9300 . ? C9 C16 1.384(3) . ? C9 C11 1.502(3) . ? C10 H10 0.9300 . ? C11 O4 1.216(3) . ? C11 N2 1.347(3) . ? C12 N1 1.344(3) . ? C12 H12 0.9300 . ? C13 C7 1.387(3) 2_657 ? C13 H13 0.9300 . ? C14 C18 1.375(3) . ? C14 H14 0.9300 . ? C15 C17 1.387(3) . ? C15 C19 1.389(3) . ? C15 H15 0.9300 . ? C16 C23 1.378(3) . ? C16 H16 0.9300 . ? C18 H18 0.9300 . ? C19 C15 1.389(3) 6 ? C19 C22 1.492(5) . ? C20 C21 1.390(3) . ? C20 C21 1.390(3) 2_657 ? C20 C24 1.498(4) . ? C21 H21 0.9300 . ? C22 O3 1.245(3) . ? C22 O3 1.245(3) 6 ? C23 H23 0.9300 . ? C24 O7 1.255(2) 2_657 ? C24 O7 1.255(2) . ? C25 N3 1.311(8) . ? C25 O11 1.449(5) 6 ? C25 O11 1.449(5) . ? C26 N3 1.454(5) . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? N1 Zn1 2.0475(18) . ? N2 H2A 0.8600 . ? N3 C26 1.454(5) 6 ? O2 Zn1 1.9353(15) . ? O5 Zn1 1.9357(15) . ? O7 Zn1 1.9957(15) 8_455 ? Zn1 O7 1.9957(15) 8 ? 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 C10 C1 C23 117.3(2) . . ? C10 C1 C1 121.98(13) . 2_856 ? C23 C1 C1 120.73(14) . 2_856 ? C9 C2 C10 120.5(2) . . ? C9 C2 H2 119.8 . . ? C10 C2 H2 119.8 . . ? C17 C3 C17 121.6(3) . 6 ? C17 C3 H3 119.2 . . ? C17 C3 H3 119.2 6 . ? O1 C4 O2 124.2(2) . . ? O1 C4 C17 120.0(2) . . ? O2 C4 C17 115.79(19) . . ? O6 C5 O5 123.9(2) . . ? O6 C5 C7 120.7(2) . . ? O5 C5 C7 115.4(2) . . ? C14 C6 C12 118.56(19) . . ? C14 C6 N2 118.01(19) . . ? C12 C6 N2 123.4(2) . . ? C21 C7 C13 119.7(2) . . ? C21 C7 C5 120.27(19) . . ? C13 C7 C5 120.0(2) . . ? N1 C8 C18 121.7(2) . . ? N1 C8 H8 119.1 . . ? C18 C8 H8 119.1 . . ? C2 C9 C16 118.4(2) . . ? C2 C9 C11 124.6(2) . . ? C16 C9 C11 117.0(2) . . ? C2 C10 C1 121.5(2) . . ? C2 C10 H10 119.2 . . ? C1 C10 H10 119.2 . . ? O4 C11 N2 121.7(2) . . ? O4 C11 C9 120.9(2) . . ? N2 C11 C9 117.3(2) . . ? N1 C12 C6 121.5(2) . . ? N1 C12 H12 119.3 . . ? C6 C12 H12 119.3 . . ? C7 C13 C7 120.4(3) 2_657 . ? C7 C13 H13 119.8 2_657 . ? C7 C13 H13 119.8 . . ? C18 C14 C6 119.1(2) . . ? C18 C14 H14 120.5 . . ? C6 C14 H14 120.5 . . ? C17 C15 C19 120.7(2) . . ? C17 C15 H15 119.7 . . ? C19 C15 H15 119.7 . . ? C23 C16 C9 121.0(2) . . ? C23 C16 H16 119.5 . . ? C9 C16 H16 119.5 . . ? C3 C17 C15 118.8(2) . . ? C3 C17 C4 121.3(2) . . ? C15 C17 C4 119.9(2) . . ? C14 C18 C8 119.7(2) . . ? C14 C18 H18 120.2 . . ? C8 C18 H18 120.2 . . ? C15 C19 C15 119.4(3) . 6 ? C15 C19 C22 120.30(16) . . ? C15 C19 C22 120.30(16) 6 . ? C21 C20 C21 119.6(3) . 2_657 ? C21 C20 C24 120.18(14) . . ? C21 C20 C24 120.18(14) 2_657 . ? C7 C21 C20 120.3(2) . . ? C7 C21 H21 119.9 . . ? C20 C21 H21 119.9 . . ? O3 C22 O3 122.5(4) . 6 ? O3 C22 C19 118.7(2) . . ? O3 C22 C19 118.7(2) 6 . ? C16 C23 C1 121.2(2) . . ? C16 C23 H23 119.4 . . ? C1 C23 H23 119.4 . . ? O7 C24 O7 121.2(3) 2_657 . ? O7 C24 C20 119.38(13) 2_657 . ? O7 C24 C20 119.38(13) . . ? N3 C25 O11 112.8(3) . 6 ? N3 C25 O11 112.8(3) . . ? O11 C25 O11 133.4(6) 6 . ? N3 C26 H26A 109.5 . . ? N3 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? N3 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C8 N1 C12 119.51(19) . . ? C8 N1 Zn1 118.06(14) . . ? C12 N1 Zn1 122.38(15) . . ? C11 N2 C6 126.64(19) . . ? C11 N2 H2A 116.7 . . ? C6 N2 H2A 116.7 . . ? C25 N3 C26 122.8(3) . . ? C25 N3 C26 122.8(3) . 6 ? C26 N3 C26 114.4(5) . 6 ? C4 O2 Zn1 114.41(14) . . ? C5 O5 Zn1 116.04(15) . . ? C24 O7 Zn1 130.05(15) . 8_455 ? O2 Zn1 O5 124.22(7) . . ? O2 Zn1 O7 96.60(7) . 8 ? O5 Zn1 O7 112.42(7) . 8 ? O2 Zn1 N1 116.38(7) . . ? O5 Zn1 N1 99.42(7) . . ? O7 Zn1 N1 107.41(7) 8 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O6 C5 C7 C21 164.2(2) . . . . ? O5 C5 C7 C21 -14.8(3) . . . . ? O6 C5 C7 C13 -15.9(3) . . . . ? O5 C5 C7 C13 165.12(17) . . . . ? C10 C2 C9 C16 -0.7(4) . . . . ? C10 C2 C9 C11 178.9(2) . . . . ? C9 C2 C10 C1 0.0(3) . . . . ? C23 C1 C10 C2 0.6(3) . . . . ? C1 C1 C10 C2 -178.9(2) 2_856 . . . ? C2 C9 C11 O4 176.2(3) . . . . ? C16 C9 C11 O4 -4.1(4) . . . . ? C2 C9 C11 N2 -2.8(4) . . . . ? C16 C9 C11 N2 176.8(2) . . . . ? C14 C6 C12 N1 0.6(3) . . . . ? N2 C6 C12 N1 -179.36(19) . . . . ? C21 C7 C13 C7 0.17(14) . . . 2_657 ? C5 C7 C13 C7 -179.7(2) . . . 2_657 ? C12 C6 C14 C18 -0.3(3) . . . . ? N2 C6 C14 C18 179.6(2) . . . . ? C2 C9 C16 C23 0.8(4) . . . . ? C11 C9 C16 C23 -178.8(2) . . . . ? C17 C3 C17 C15 -2.1(5) 6 . . . ? C17 C3 C17 C4 176.75(19) 6 . . . ? C19 C15 C17 C3 -0.3(5) . . . . ? C19 C15 C17 C4 -179.2(3) . . . . ? O1 C4 C17 C3 -166.5(3) . . . . ? O2 C4 C17 C3 12.4(4) . . . . ? O1 C4 C17 C15 12.4(4) . . . . ? O2 C4 C17 C15 -168.7(2) . . . . ? C6 C14 C18 C8 -0.1(4) . . . . ? N1 C8 C18 C14 0.2(4) . . . . ? C17 C15 C19 C15 2.6(7) . . . 6 ? C17 C15 C19 C22 -176.5(4) . . . . ? C13 C7 C21 C20 -0.3(3) . . . . ? C5 C7 C21 C20 179.56(17) . . . . ? C21 C20 C21 C7 0.17(14) 2_657 . . . ? C24 C20 C21 C7 -179.83(14) . . . . ? C15 C19 C22 O3 1.3(8) . . . . ? C15 C19 C22 O3 -177.9(5) 6 . . . ? C15 C19 C22 O3 177.9(5) . . . 6 ? C15 C19 C22 O3 -1.3(8) 6 . . 6 ? C9 C16 C23 C1 -0.2(4) . . . . ? C10 C1 C23 C16 -0.5(4) . . . . ? C1 C1 C23 C16 179.0(3) 2_856 . . . ? C21 C20 C24 O7 -72.35(13) . . . 2_657 ? C21 C20 C24 O7 107.65(13) 2_657 . . 2_657 ? C21 C20 C24 O7 107.65(13) . . . . ? C21 C20 C24 O7 -72.35(13) 2_657 . . . ? C18 C8 N1 C12 0.1(3) . . . . ? C18 C8 N1 Zn1 177.29(17) . . . . ? C6 C12 N1 C8 -0.4(3) . . . . ? C6 C12 N1 Zn1 -177.55(15) . . . . ? O4 C11 N2 C6 -2.9(4) . . . . ? C9 C11 N2 C6 176.1(2) . . . . ? C14 C6 N2 C11 -157.8(2) . . . . ? C12 C6 N2 C11 22.1(4) . . . . ? O11 C25 N3 C26 -5.4(10) 6 . . . ? O11 C25 N3 C26 -175.6(6) . . . . ? O11 C25 N3 C26 175.6(6) 6 . . 6 ? O11 C25 N3 C26 5.4(10) . . . 6 ? O1 C4 O2 Zn1 8.3(3) . . . . ? C17 C4 O2 Zn1 -170.60(16) . . . . ? O6 C5 O5 Zn1 -0.1(3) . . . . ? C7 C5 O5 Zn1 178.80(14) . . . . ? O7 C24 O7 Zn1 175.99(18) 2_657 . . 8_455 ? C20 C24 O7 Zn1 -4.01(18) . . . 8_455 ? C4 O2 Zn1 O5 54.87(18) . . . . ? C4 O2 Zn1 O7 177.76(16) . . . 8 ? C4 O2 Zn1 N1 -69.05(17) . . . . ? C5 O5 Zn1 O2 52.84(19) . . . . ? C5 O5 Zn1 O7 -62.70(17) . . . 8 ? C5 O5 Zn1 N1 -176.06(16) . . . . ? C8 N1 Zn1 O2 140.57(15) . . . . ? C12 N1 Zn1 O2 -42.28(18) . . . . ? C8 N1 Zn1 O5 4.64(17) . . . . ? C12 N1 Zn1 O5 -178.21(16) . . . . ? C8 N1 Zn1 O7 -112.57(16) . . . 8 ? C12 N1 Zn1 O7 64.58(17) . . . 8 ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.543 _refine_diff_density_min -0.352 _refine_diff_density_rms 0.069 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 _platon_squeeze_void_content 1 0.000 0.000 0.004 787 128 ' ' 2 0.499 0.500 0.105 787 128 ' ' _platon_squeeze_details ; ;