# 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_email stefan.kaskel@chemie.tu-dresden.de _publ_contact_author_name 'Stefan Kaskel' loop_ _publ_author_name 'Ines Maria Hauptvogel' 'Volodymyr Bon' 'Ronny Gruenker' 'Igor A.Baburin' 'Irena Senkovska' 'Uwe Mueller' 'Stefan Kaskel' data_DUT-40 _database_code_depnum_ccdc_archive 'CCDC 850713' #TrackingRef '7804_web_deposit_cif_file_0_VolodymyrBon_1319553644.DUT_40.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C45 H27 O8 Zn2' _chemical_formula_weight 826.41 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0180 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.0350 2.0980 '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 19.834(4) _cell_length_b 42.111(8) _cell_length_c 12.913(3) _cell_angle_alpha 90.00 _cell_angle_beta 118.69(3) _cell_angle_gamma 90.00 _cell_volume 9461(3) _cell_formula_units_Z 4 _cell_measurement_temperature 296(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 0.09 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 0.580 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1684 _exptl_absorpt_coefficient_mu 0.952 _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 296(2) _diffrn_radiation_wavelength 0.88561 _diffrn_radiation_type synchrotron _diffrn_radiation_source 'BESSY BL MX-14.2' _diffrn_radiation_monochromator 'Si 111' _diffrn_measurement_device_type 'MX-225 CCD' _diffrn_measurement_method '\D\f scans' _diffrn_reflns_number 47983 _diffrn_reflns_av_R_equivalents 0.0838 _diffrn_reflns_av_sigmaI/netI 0.0751 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -53 _diffrn_reflns_limit_k_max 53 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.09 _diffrn_reflns_theta_max 36.79 _reflns_number_total 10707 _reflns_number_gt 4653 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'marCCD 1994-2002' _computing_cell_refinement 'mosflm 1.0.5 (Leslie, 1992)' _computing_data_reduction 'scala (Howell, (1992)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Diamond 3.1' _computing_publication_material WinGX _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^)+(0.1291P)^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 10707 _refine_ls_number_parameters 252 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1311 _refine_ls_R_factor_gt 0.0703 _refine_ls_wR_factor_ref 0.2089 _refine_ls_wR_factor_gt 0.1866 _refine_ls_goodness_of_fit_ref 0.845 _refine_ls_restrained_S_all 0.845 _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 0.06589(2) -0.135431(8) 0.70526(3) 0.0938(2) Uani 1 1 d . . . O1 O 0.0338(2) -0.09203(6) 0.7029(3) 0.1600(12) Uani 1 1 d . . . O2 O 0.39953(13) 0.33652(6) 1.6584(2) 0.1165(7) Uani 1 1 d . . . O3 O 0.47782(15) 0.34262(5) 1.57785(18) 0.1041(7) Uani 1 1 d . . . O4 O 0.15580(12) -0.13295(4) 0.65600(18) 0.0889(6) Uani 1 1 d . . . C1 C 0.0000 -0.07898(13) 0.7500 0.145(3) Uani 1 2 d S . . C2 C 0.0000 -0.04299(12) 0.7500 0.133(2) Uani 1 2 d S . . C3 C -0.0320(3) -0.02614(9) 0.8095(5) 0.1536(17) Uani 1 1 d . . . H3 H -0.0535 -0.0373 0.8487 0.184 Uiso 1 1 calc R . . C4 C -0.0324(3) 0.00670(9) 0.8114(4) 0.1506(17) Uani 1 1 d . . . H4 H -0.0534 0.0175 0.8521 0.181 Uiso 1 1 calc R . . C5 C 0.0000 0.02393(11) 0.7500 0.1285(19) Uani 1 2 d S . . C6 C 0.0000 0.05890(9) 0.7500 0.1092(15) Uani 1 2 d S . . C7 C -0.0077(3) 0.07573(7) 0.6539(3) 0.1265(13) Uani 1 1 d . . . H7 H -0.0142 0.0647 0.5873 0.152 Uiso 1 1 calc R . . C8 C -0.0062(2) 0.10879(7) 0.6533(3) 0.1082(11) Uani 1 1 d . . . H8 H -0.0093 0.1195 0.5882 0.130 Uiso 1 1 calc R . . C9 C 0.0000 0.12576(9) 0.7500 0.0924(13) Uani 1 2 d S . . C10 C 0.0000 0.16114(8) 0.7500 0.0773(10) Uani 1 2 d S . . C11 C 0.04746(16) 0.17747(6) 0.8519(2) 0.0749(7) Uani 1 1 d . . . H11 H 0.0792 0.1662 0.9203 0.090 Uiso 1 1 calc R . . C12 C 0.04852(15) 0.21060(6) 0.8539(2) 0.0740(7) Uani 1 1 d . . . C13 C 0.10257(16) 0.22838(6) 0.9621(2) 0.0782(7) Uani 1 1 d . . . C14 C 0.13850(18) 0.25576(7) 0.9558(3) 0.0923(9) Uani 1 1 d . . . H14 H 0.1282 0.2637 0.8824 0.111 Uiso 1 1 calc R . . C15 C 0.1892(2) 0.27143(7) 1.0565(3) 0.0985(9) Uani 1 1 d . . . H15 H 0.2131 0.2897 1.0494 0.118 Uiso 1 1 calc R . . C16 C 0.20621(17) 0.26129(7) 1.1676(2) 0.0863(8) Uani 1 1 d . . . C17 C 0.26099(19) 0.27840(7) 1.2756(2) 0.0915(9) Uani 1 1 d . . . C18 C 0.2490(2) 0.28156(9) 1.3746(3) 0.1071(10) Uani 1 1 d . . . H18 H 0.2067 0.2721 1.3746 0.129 Uiso 1 1 calc R . . C19 C 0.3008(2) 0.29886(9) 1.4714(3) 0.1159(11) Uani 1 1 d . . . H19 H 0.2923 0.3009 1.5359 0.139 Uiso 1 1 calc R . . C20 C 0.36493(19) 0.31335(8) 1.4757(3) 0.0924(9) Uani 1 1 d . . . C21 C 0.4192(2) 0.33243(8) 1.5781(3) 0.0985(10) Uani 1 1 d . . . C22 C 0.37482(19) 0.30988(9) 1.3765(3) 0.1066(10) Uani 1 1 d . . . H22 H 0.4169 0.3194 1.3758 0.128 Uiso 1 1 calc R . . C23 C 0.3255(2) 0.29320(9) 1.2821(3) 0.1061(11) Uani 1 1 d . . . H23 H 0.3347 0.2914 1.2183 0.127 Uiso 1 1 calc R . . C24 C 0.1678(2) 0.23349(8) 1.1730(3) 0.1063(10) Uani 1 1 d . . . H24 H 0.1767 0.2259 1.2461 0.128 Uiso 1 1 calc R . . C25 C 0.11832(18) 0.21773(7) 1.0735(2) 0.0913(9) Uani 1 1 d . . . H25 H 0.0944 0.1994 1.0799 0.110 Uiso 1 1 calc R . . C26 C 0.0000 0.22692(8) 0.7500 0.0758(10) Uani 1 2 d S . . H26 H 0.0000 0.2490 0.7500 0.091 Uiso 1 2 calc SR . . 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 0.1403(4) 0.0586(2) 0.0595(2) 0.00072(15) 0.0296(2) -0.00535(17) O1 0.248(3) 0.0498(15) 0.181(3) -0.0063(17) 0.102(3) 0.0120(17) O2 0.1319(17) 0.1191(19) 0.0799(15) -0.0328(14) 0.0359(13) -0.0149(13) O3 0.1241(17) 0.0951(16) 0.0672(13) -0.0152(11) 0.0253(12) -0.0252(13) O4 0.1248(15) 0.0938(14) 0.0688(11) -0.0135(10) 0.0631(11) -0.0272(10) C1 0.204(6) 0.051(3) 0.131(5) 0.000 0.042(5) 0.000 C2 0.211(6) 0.053(3) 0.126(5) 0.000 0.072(4) 0.000 C3 0.245(5) 0.063(2) 0.169(4) 0.007(3) 0.113(4) -0.008(3) C4 0.257(5) 0.062(2) 0.165(4) 0.012(2) 0.128(4) 0.011(3) C5 0.188(5) 0.053(3) 0.128(4) 0.000 0.063(4) 0.000 C6 0.189(5) 0.044(2) 0.084(3) 0.000 0.057(3) 0.000 C7 0.219(4) 0.0528(18) 0.095(2) -0.0100(18) 0.065(3) -0.001(2) C8 0.188(3) 0.0524(16) 0.0680(18) -0.0014(15) 0.049(2) 0.0004(18) C9 0.156(4) 0.0415(18) 0.060(2) 0.000 0.036(2) 0.000 C10 0.122(3) 0.0463(19) 0.060(2) 0.000 0.041(2) 0.000 C11 0.1124(19) 0.0513(14) 0.0530(14) 0.0036(12) 0.0334(14) 0.0037(13) C12 0.1037(17) 0.0579(15) 0.0509(14) -0.0034(12) 0.0294(13) 0.0014(13) C13 0.1067(18) 0.0616(16) 0.0484(14) -0.0015(12) 0.0229(13) 0.0043(13) C14 0.138(2) 0.0732(19) 0.0583(16) -0.0064(14) 0.0407(17) -0.0230(17) C15 0.142(2) 0.080(2) 0.0665(18) -0.0088(16) 0.0439(18) -0.0245(18) C16 0.114(2) 0.0701(18) 0.0629(17) -0.0071(14) 0.0334(16) -0.0074(15) C17 0.119(2) 0.086(2) 0.0567(16) -0.0130(14) 0.0317(16) -0.0040(17) C18 0.120(2) 0.127(3) 0.072(2) -0.0159(19) 0.0435(18) -0.028(2) C19 0.162(3) 0.119(3) 0.0620(19) -0.0234(19) 0.050(2) -0.011(3) C20 0.102(2) 0.084(2) 0.0727(19) -0.0100(16) 0.0277(16) -0.0089(17) C21 0.136(3) 0.080(2) 0.0579(18) -0.0051(16) 0.0295(19) 0.022(2) C22 0.109(2) 0.132(3) 0.075(2) -0.033(2) 0.0414(18) -0.027(2) C23 0.116(2) 0.136(3) 0.078(2) -0.031(2) 0.0556(19) -0.028(2) C24 0.157(3) 0.087(2) 0.0514(16) -0.0033(15) 0.0320(18) -0.015(2) C25 0.130(2) 0.0682(18) 0.0525(15) -0.0003(13) 0.0250(15) -0.0197(15) C26 0.119(3) 0.0429(19) 0.056(2) 0.000 0.034(2) 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 O1 1.931(3) . ? Zn1 O2 1.951(2) 4_547 ? Zn1 O3 1.963(2) 3_444 ? Zn1 O4 2.164(2) . ? O1 C1 1.229(3) . ? O2 C21 1.283(4) . ? O2 Zn1 1.951(2) 4_557 ? O3 C21 1.240(4) . ? O3 Zn1 1.963(2) 3_556 ? C1 O1 1.229(3) 2_556 ? C1 C2 1.515(7) . ? C2 C3 1.402(5) . ? C2 C3 1.402(5) 2_556 ? C3 C4 1.383(5) . ? C3 H3 0.9300 . ? C4 C5 1.434(5) . ? C4 H4 0.9300 . ? C5 C4 1.434(5) 2_556 ? C5 C6 1.473(6) . ? C6 C7 1.372(4) 2_556 ? C6 C7 1.372(4) . ? C7 C8 1.393(4) . ? C7 H7 0.9300 . ? C8 C9 1.392(3) . ? C8 H8 0.9300 . ? C9 C8 1.392(3) 2_556 ? C9 C10 1.490(5) . ? C10 C11 1.379(3) . ? C10 C11 1.379(3) 2_556 ? C11 C12 1.396(3) . ? C11 H11 0.9300 . ? C12 C26 1.399(3) . ? C12 C13 1.492(4) . ? C13 C14 1.379(4) . ? C13 C25 1.391(4) . ? C14 C15 1.373(4) . ? C14 H14 0.9300 . ? C15 C16 1.374(4) . ? C15 H15 0.9300 . ? C16 C24 1.417(4) . ? C16 C17 1.480(4) . ? C17 C23 1.388(4) . ? C17 C18 1.414(4) . ? C18 C19 1.384(5) . ? C18 H18 0.9300 . ? C19 C20 1.388(5) . ? C19 H19 0.9300 . ? C20 C22 1.394(4) . ? C20 C21 1.479(5) . ? C22 C23 1.338(4) . ? C22 H22 0.9300 . ? C23 H23 0.9300 . ? C24 C25 1.359(4) . ? C24 H24 0.9300 . ? C25 H25 0.9300 . ? C26 C12 1.399(3) 2_556 ? C26 H26 0.9300 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Zn1 O2 123.90(13) . 4_547 ? O1 Zn1 O3 106.16(13) . 3_444 ? O2 Zn1 O3 104.91(11) 4_547 3_444 ? O1 Zn1 O4 105.19(13) . . ? O2 Zn1 O4 108.18(10) 4_547 . ? O3 Zn1 O4 107.68(10) 3_444 . ? C1 O1 Zn1 132.0(4) . . ? C21 O2 Zn1 134.3(3) . 4_557 ? C21 O3 Zn1 128.2(2) . 3_556 ? O1 C1 O1 126.9(6) . 2_556 ? O1 C1 C2 116.6(3) . . ? O1 C1 C2 116.6(3) 2_556 . ? C3 C2 C3 119.2(5) . 2_556 ? C3 C2 C1 120.4(2) . . ? C3 C2 C1 120.4(2) 2_556 . ? C4 C3 C2 121.6(5) . . ? C4 C3 H3 119.2 . . ? C2 C3 H3 119.2 . . ? C3 C4 C5 119.2(4) . . ? C3 C4 H4 120.4 . . ? C5 C4 H4 120.4 . . ? C4 C5 C4 119.2(5) . 2_556 ? C4 C5 C6 120.4(2) . . ? C4 C5 C6 120.4(2) 2_556 . ? C7 C6 C7 117.8(4) 2_556 . ? C7 C6 C5 121.10(19) 2_556 . ? C7 C6 C5 121.10(19) . . ? C6 C7 C8 121.9(3) . . ? C6 C7 H7 119.0 . . ? C8 C7 H7 119.0 . . ? C9 C8 C7 120.0(3) . . ? C9 C8 H8 120.0 . . ? C7 C8 H8 120.0 . . ? C8 C9 C8 118.3(3) 2_556 . ? C8 C9 C10 120.87(17) 2_556 . ? C8 C9 C10 120.88(17) . . ? C11 C10 C11 120.2(3) . 2_556 ? C11 C10 C9 119.91(16) . . ? C11 C10 C9 119.92(16) 2_556 . ? C10 C11 C12 120.9(2) . . ? C10 C11 H11 119.6 . . ? C12 C11 H11 119.6 . . ? C11 C12 C26 118.4(2) . . ? C11 C12 C13 121.1(2) . . ? C26 C12 C13 120.4(2) . . ? C14 C13 C25 117.7(2) . . ? C14 C13 C12 121.6(2) . . ? C25 C13 C12 120.7(2) . . ? C15 C14 C13 120.7(3) . . ? C15 C14 H14 119.7 . . ? C13 C14 H14 119.7 . . ? C14 C15 C16 122.7(3) . . ? C14 C15 H15 118.6 . . ? C16 C15 H15 118.6 . . ? C15 C16 C24 116.1(3) . . ? C15 C16 C17 122.3(3) . . ? C24 C16 C17 121.6(3) . . ? C23 C17 C18 116.9(3) . . ? C23 C17 C16 120.9(3) . . ? C18 C17 C16 122.1(3) . . ? C19 C18 C17 119.5(3) . . ? C19 C18 H18 120.3 . . ? C17 C18 H18 120.3 . . ? C18 C19 C20 122.4(3) . . ? C18 C19 H19 118.8 . . ? C20 C19 H19 118.8 . . ? C19 C20 C22 116.6(3) . . ? C19 C20 C21 122.3(3) . . ? C22 C20 C21 121.0(3) . . ? O3 C21 O2 127.2(3) . . ? O3 C21 C20 117.8(3) . . ? O2 C21 C20 115.0(4) . . ? C23 C22 C20 121.8(3) . . ? C23 C22 H22 119.1 . . ? C20 C22 H22 119.1 . . ? C22 C23 C17 122.8(3) . . ? C22 C23 H23 118.6 . . ? C17 C23 H23 118.6 . . ? C25 C24 C16 121.2(3) . . ? C25 C24 H24 119.4 . . ? C16 C24 H24 119.4 . . ? C24 C25 C13 121.5(3) . . ? C24 C25 H25 119.3 . . ? C13 C25 H25 119.3 . . ? C12 C26 C12 121.2(3) . 2_556 ? C12 C26 H26 119.4 . . ? C12 C26 H26 119.4 2_556 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O2 Zn1 O1 C1 -34.2(4) 4_547 . . . ? O3 Zn1 O1 C1 86.9(4) 3_444 . . . ? O4 Zn1 O1 C1 -159.1(3) . . . . ? Zn1 O1 C1 O1 -13.1(2) . . . 2_556 ? Zn1 O1 C1 C2 166.9(2) . . . . ? O1 C1 C2 C3 -175.1(3) . . . . ? O1 C1 C2 C3 4.9(3) 2_556 . . . ? O1 C1 C2 C3 4.9(3) . . . 2_556 ? O1 C1 C2 C3 -175.1(3) 2_556 . . 2_556 ? C3 C2 C3 C4 -0.3(4) 2_556 . . . ? C1 C2 C3 C4 179.7(4) . . . . ? C2 C3 C4 C5 0.7(8) . . . . ? C3 C4 C5 C4 -0.3(4) . . . 2_556 ? C3 C4 C5 C6 179.7(4) . . . . ? C4 C5 C6 C7 33.7(3) . . . 2_556 ? C4 C5 C6 C7 -146.3(3) 2_556 . . 2_556 ? C4 C5 C6 C7 -146.3(3) . . . . ? C4 C5 C6 C7 33.7(3) 2_556 . . . ? C7 C6 C7 C8 1.4(3) 2_556 . . . ? C5 C6 C7 C8 -178.6(3) . . . . ? C6 C7 C8 C9 -2.9(6) . . . . ? C7 C8 C9 C8 1.4(3) . . . 2_556 ? C7 C8 C9 C10 -178.6(3) . . . . ? C8 C9 C10 C11 38.5(2) 2_556 . . . ? C8 C9 C10 C11 -141.5(2) . . . . ? C8 C9 C10 C11 -141.5(2) 2_556 . . 2_556 ? C8 C9 C10 C11 38.5(2) . . . 2_556 ? C11 C10 C11 C12 -0.14(19) 2_556 . . . ? C9 C10 C11 C12 179.86(19) . . . . ? C10 C11 C12 C26 0.3(4) . . . . ? C10 C11 C12 C13 -176.9(2) . . . . ? C11 C12 C13 C14 141.2(3) . . . . ? C26 C12 C13 C14 -35.9(4) . . . . ? C11 C12 C13 C25 -38.8(4) . . . . ? C26 C12 C13 C25 144.1(3) . . . . ? C25 C13 C14 C15 1.3(5) . . . . ? C12 C13 C14 C15 -178.7(3) . . . . ? C13 C14 C15 C16 -0.9(5) . . . . ? C14 C15 C16 C24 -0.3(5) . . . . ? C14 C15 C16 C17 -179.9(3) . . . . ? C15 C16 C17 C23 -35.2(5) . . . . ? C24 C16 C17 C23 145.2(4) . . . . ? C15 C16 C17 C18 142.3(4) . . . . ? C24 C16 C17 C18 -37.3(5) . . . . ? C23 C17 C18 C19 0.0(5) . . . . ? C16 C17 C18 C19 -177.6(3) . . . . ? C17 C18 C19 C20 -0.2(6) . . . . ? C18 C19 C20 C22 0.5(5) . . . . ? C18 C19 C20 C21 178.6(3) . . . . ? Zn1 O3 C21 O2 7.0(5) 3_556 . . . ? Zn1 O3 C21 C20 -173.0(2) 3_556 . . . ? Zn1 O2 C21 O3 13.5(5) 4_557 . . . ? Zn1 O2 C21 C20 -166.6(2) 4_557 . . . ? C19 C20 C21 O3 175.0(3) . . . . ? C22 C20 C21 O3 -7.0(5) . . . . ? C19 C20 C21 O2 -4.9(5) . . . . ? C22 C20 C21 O2 173.1(3) . . . . ? C19 C20 C22 C23 -0.6(5) . . . . ? C21 C20 C22 C23 -178.7(3) . . . . ? C20 C22 C23 C17 0.5(6) . . . . ? C18 C17 C23 C22 -0.2(6) . . . . ? C16 C17 C23 C22 177.5(3) . . . . ? C15 C16 C24 C25 1.1(5) . . . . ? C17 C16 C24 C25 -179.2(3) . . . . ? C16 C24 C25 C13 -0.7(5) . . . . ? C14 C13 C25 C24 -0.5(5) . . . . ? C12 C13 C25 C24 179.5(3) . . . . ? C11 C12 C26 C12 -0.14(18) . . . 2_556 ? C13 C12 C26 C12 177.0(3) . . . 2_556 ? _diffrn_measured_fraction_theta_max 0.872 _diffrn_reflns_theta_full 36.79 _diffrn_measured_fraction_theta_full 0.872 _refine_diff_density_max 0.871 _refine_diff_density_min -0.410 _refine_diff_density_rms 0.058 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material 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 0.500 0.000 0.261 3178 648 ' ' 2 1.000 0.500 -0.024 3178 648 ' ' _platon_squeeze_details ; ; # Attachment '7805_web_deposit_cif_file_1_VolodymyrBon_1319553644.DUT_41.cif' data_DUT-41 _database_code_depnum_ccdc_archive 'CCDC 850714' #TrackingRef '7805_web_deposit_cif_file_1_VolodymyrBon_1319553644.DUT_41.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C90 H54 O15 Zn3' _chemical_formula_weight 1571.44 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0180 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.0350 2.0980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M Cc 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' _cell_length_a 24.127(5) _cell_length_b 41.811(8) _cell_length_c 20.186(4) _cell_angle_alpha 90.00 _cell_angle_beta 115.27(3) _cell_angle_gamma 90.00 _cell_volume 18414(6) _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 colorless _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 0.567 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3216 _exptl_absorpt_coefficient_mu 0.747 _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 0.88561 _diffrn_radiation_type synchrotron _diffrn_radiation_source synchrotron _diffrn_source_type 'BL 14.2 beamline BESSY II' _diffrn_radiation_monochromator 'Si-111 crystal' _diffrn_measurement_device_type 'MX-225 CCD' _diffrn_measurement_method \f _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 96110 _diffrn_reflns_av_R_equivalents 0.0544 _diffrn_reflns_av_sigmaI/netI 0.0574 _diffrn_reflns_limit_h_min -31 _diffrn_reflns_limit_h_max 32 _diffrn_reflns_limit_k_min -53 _diffrn_reflns_limit_k_max 52 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.21 _diffrn_reflns_theta_max 36.87 _reflns_number_total 40518 _reflns_number_gt 27897 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'marCCD 1994-2002' _computing_cell_refinement 'XDS (Kabsch, 2010)' _computing_data_reduction 'XDS (Kabsch, 2010)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Diamond 3.1' _computing_publication_material WinGX _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^)+(0.1113P)^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 0.00014(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.448(4) _refine_ls_number_reflns 40518 _refine_ls_number_parameters 963 _refine_ls_number_restraints 7 _refine_ls_R_factor_all 0.0710 _refine_ls_R_factor_gt 0.0567 _refine_ls_wR_factor_ref 0.1576 _refine_ls_wR_factor_gt 0.1484 _refine_ls_goodness_of_fit_ref 0.912 _refine_ls_restrained_S_all 0.912 _refine_ls_shift/su_max 0.002 _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 0.09034(3) 0.339797(13) 0.04505(4) 0.12593(18) Uani 1 1 d . . . Zn2 Zn 0.019193(11) 0.336679(6) -0.165311(14) 0.06296(7) Uani 1 1 d . . . Zn3 Zn 0.163866(14) 0.390655(7) 0.24769(2) 0.08433(11) Uani 1 1 d . . . O1 O 0.13296(11) 0.31647(7) -0.02779(15) 0.1114(8) Uani 1 1 d . . . O2 O 0.09424(9) 0.31378(5) -0.15008(12) 0.0800(5) Uani 1 1 d . . . O3 O 0.95919(9) 0.30989(5) -0.15299(14) 0.0922(6) Uani 1 1 d . . . O4 O 0.99764(13) 0.31748(7) -0.03452(19) 0.1299(11) Uani 1 1 d . . . O5 O 0.52579(13) -0.11737(5) -0.15496(16) 0.1011(7) Uani 1 1 d . . . O6 O 0.56582(15) -0.11847(6) -0.03260(16) 0.1168(8) Uani 1 1 d . . . O7 O -0.02279(12) 0.33787(6) -0.27851(13) 0.0985(7) Uani 1 1 d . . . O8 O 0.18818(18) 0.36318(13) 0.1343(3) 0.1855(18) Uani 1 1 d . . . O9 O 0.22883(12) 0.36285(7) 0.2474(2) 0.1200(9) Uani 1 1 d . . . O10 O 0.20493(18) 0.39659(10) 0.3609(3) 0.1618(14) Uani 1 1 d . . . O11 O 0.05367(10) 0.36743(5) 0.11991(13) 0.0891(6) Uani 1 1 d . . . O12 O 0.09436(9) 0.36498(4) 0.24284(14) 0.0805(5) Uani 1 1 d . . . O13 O 0.0954(5) 0.29535(11) 0.1132(3) 0.297(5) Uani 1 1 d . . . O14 O 0.6827(4) -0.06806(15) 0.1936(6) 0.310(6) Uani 1 1 d D . . O15 O 0.6058(5) -0.06368(11) 0.2222(3) 0.386(9) Uani 1 1 d D . . C1 C 0.13484(12) 0.30892(7) -0.08704(19) 0.0802(8) Uani 1 1 d . . . C2 C 0.95891(13) 0.30685(7) -0.0928(2) 0.0870(9) Uani 1 1 d . . . C3 C 0.90901(13) 0.28693(7) -0.08855(19) 0.0833(8) Uani 1 1 d . . . C4 C 0.86444(16) 0.27312(9) -0.1506(2) 0.1016(11) Uani 1 1 d . . . H4 H 0.8670 0.2752 -0.1950 0.122 Uiso 1 1 calc R . . C5 C 0.81500(16) 0.25597(9) -0.1479(2) 0.1023(11) Uani 1 1 d . . . H5 H 0.7855 0.2470 -0.1904 0.123 Uiso 1 1 calc R . . C6 C 0.90556(17) 0.28139(10) -0.0195(2) 0.1107(12) Uani 1 1 d . . . H6 H 0.9366 0.2888 0.0240 0.133 Uiso 1 1 calc R . . C7 C 0.85686(17) 0.26541(10) -0.0186(2) 0.1036(11) Uani 1 1 d . . . H7 H 0.8543 0.2629 0.0258 0.124 Uiso 1 1 calc R . . C8 C 0.5482(2) -0.10346(8) -0.0904(3) 0.1055(11) Uani 1 1 d . . . C9 C 0.18975(12) 0.29091(7) -0.08395(17) 0.0768(7) Uani 1 1 d . . . C10 C 0.19389(14) 0.27963(9) -0.14518(18) 0.0940(10) Uani 1 1 d . . . H10 H 0.1612 0.2827 -0.1907 0.113 Uiso 1 1 calc R . . C11 C 0.24492(13) 0.26402(9) -0.14110(17) 0.0867(8) Uani 1 1 d . . . H11 H 0.2470 0.2579 -0.1843 0.104 Uiso 1 1 calc R . . C12 C 0.29343(12) 0.25703(7) -0.07518(16) 0.0760(7) Uani 1 1 d . . . C13 C 0.29069(15) 0.26855(11) -0.01334(19) 0.1111(13) Uani 1 1 d . . . H13 H 0.3243 0.2655 0.0314 0.133 Uiso 1 1 calc R . . C14 C 0.24004(16) 0.28450(11) -0.0143(2) 0.1134(13) Uani 1 1 d . . . H14 H 0.2386 0.2909 0.0290 0.136 Uiso 1 1 calc R . . C15 C 0.34747(12) 0.23962(6) -0.07307(15) 0.0717(6) Uani 1 1 d . . . C16 C 0.34186(12) 0.21397(8) -0.11965(16) 0.0805(7) Uani 1 1 d . . . H16 H 0.3029 0.2079 -0.1534 0.097 Uiso 1 1 calc R . . C17 C 0.39118(12) 0.19758(7) -0.11753(17) 0.0792(7) Uani 1 1 d . . . H17 H 0.3851 0.1807 -0.1498 0.095 Uiso 1 1 calc R . . C18 C 0.45175(10) 0.20570(5) -0.06713(15) 0.0635(5) Uani 1 1 d . . . C19 C 0.45789(13) 0.23193(8) -0.02328(18) 0.0874(8) Uani 1 1 d . . . H19 H 0.4970 0.2392 0.0071 0.105 Uiso 1 1 calc R . . C20 C 0.40764(14) 0.24775(8) -0.02320(19) 0.0905(9) Uani 1 1 d . . . H20 H 0.4136 0.2641 0.0104 0.109 Uiso 1 1 calc R . . C21 C 0.50403(11) 0.18716(6) -0.06682(15) 0.0638(5) Uani 1 1 d . . . C22 C 0.55706(12) 0.20361(5) -0.06315(17) 0.0678(6) Uani 1 1 d . . . H22 H 0.5609 0.2256 -0.0558 0.081 Uiso 1 1 calc R . . C23 C 0.60363(11) 0.18580(6) -0.07084(16) 0.0666(6) Uani 1 1 d . . . C24 C 0.65779(11) 0.20300(6) -0.07272(16) 0.0706(6) Uani 1 1 d . . . C25 C 0.68466(14) 0.19209(7) -0.11688(19) 0.0855(8) Uani 1 1 d . . . H25 H 0.6695 0.1736 -0.1444 0.103 Uiso 1 1 calc R . . C26 C 0.73301(14) 0.20769(7) -0.1212(2) 0.0920(9) Uani 1 1 d . . . H26 H 0.7480 0.2004 -0.1540 0.110 Uiso 1 1 calc R . . C27 C 0.76005(13) 0.23415(7) -0.07767(17) 0.0787(7) Uani 1 1 d . . . C28 C 0.81005(13) 0.25247(8) -0.08250(18) 0.0855(8) Uani 1 1 d . . . C29 C 0.73216(15) 0.24541(8) -0.0343(2) 0.0913(9) Uani 1 1 d . . . H29 H 0.7472 0.2640 -0.0075 0.110 Uiso 1 1 calc R . . C30 C 0.68235(13) 0.22989(7) -0.02933(19) 0.0815(8) Uani 1 1 d . . . H30 H 0.6662 0.2374 0.0022 0.098 Uiso 1 1 calc R . . C31 C 0.59966(11) 0.15354(6) -0.07685(17) 0.0727(6) Uani 1 1 d . . . H31 H 0.6311 0.1421 -0.0811 0.087 Uiso 1 1 calc R . . C32 C 0.54843(12) 0.13678(5) -0.07685(17) 0.0718(7) Uani 1 1 d . . . C33 C 0.54679(13) 0.10114(6) -0.08114(17) 0.0750(7) Uani 1 1 d . . . C34 C 0.5275(2) 0.08319(7) -0.0368(3) 0.1133(14) Uani 1 1 d . . . H34 H 0.5158 0.0932 -0.0037 0.136 Uiso 1 1 calc R . . C35 C 0.5258(3) 0.05022(7) -0.0427(3) 0.142(2) Uani 1 1 d . . . H35 H 0.5103 0.0386 -0.0152 0.171 Uiso 1 1 calc R . . C36 C 0.54591(19) 0.03403(6) -0.0867(2) 0.0982(10) Uani 1 1 d . . . C37 C 0.5479(2) -0.00121(7) -0.0845(2) 0.1078(12) Uani 1 1 d . . . C38 C 0.5677(2) -0.01833(9) -0.0222(2) 0.1181(12) Uani 1 1 d . . . H38 H 0.5824 -0.0072 0.0220 0.142 Uiso 1 1 calc R . . C39 C 0.5675(2) -0.05362(8) -0.0195(2) 0.1064(10) Uani 1 1 d . . . H39 H 0.5774 -0.0649 0.0238 0.128 Uiso 1 1 calc R . . C40 C 0.5512(2) -0.06900(8) -0.0879(2) 0.1111(12) Uani 1 1 d . . . C41 C 0.5340(2) -0.05016(9) -0.1546(2) 0.1119(12) Uani 1 1 d . . . H41 H 0.5239 -0.0604 -0.1992 0.134 Uiso 1 1 calc R . . C42 C 0.5326(3) -0.01777(8) -0.1517(2) 0.1223(15) Uani 1 1 d . . . H42 H 0.5215 -0.0061 -0.1946 0.147 Uiso 1 1 calc R . . C43 C 0.56473(19) 0.05184(7) -0.1307(3) 0.1074(12) Uani 1 1 d . . . H43 H 0.5779 0.0414 -0.1622 0.129 Uiso 1 1 calc R . . C44 C 0.56447(17) 0.08545(6) -0.1291(2) 0.0981(11) Uani 1 1 d . . . H44 H 0.5762 0.0971 -0.1603 0.118 Uiso 1 1 calc R . . C45 C 0.50209(12) 0.15369(6) -0.07203(17) 0.0712(6) Uani 1 1 d . . . H45 H 0.4684 0.1428 -0.0722 0.085 Uiso 1 1 calc R . . C46 C 0.22728(18) 0.35338(12) 0.1911(3) 0.1220(14) Uani 1 1 d . . . C47 C 0.28339(16) 0.33748(10) 0.1904(3) 0.1076(11) Uani 1 1 d . . . C48 C 0.3277(2) 0.32309(12) 0.2551(3) 0.1268(15) Uani 1 1 d . . . H48 H 0.3247 0.3243 0.2995 0.152 Uiso 1 1 calc R . . C49 C 0.3740(2) 0.30764(11) 0.2489(3) 0.1208(13) Uani 1 1 d . . . H49 H 0.4010 0.2966 0.2901 0.145 Uiso 1 1 calc R . . C50 C 0.38508(13) 0.30649(8) 0.19028(19) 0.0856(8) Uani 1 1 d . . . C51 C 0.3441(2) 0.32613(13) 0.1262(3) 0.1269(14) Uani 1 1 d . . . H51 H 0.3527 0.3285 0.0857 0.152 Uiso 1 1 calc R . . C52 C 0.2935(2) 0.34071(11) 0.1279(3) 0.1274(15) Uani 1 1 d . . . H52 H 0.2666 0.3525 0.0880 0.153 Uiso 1 1 calc R . . C53 C 0.43746(13) 0.29072(7) 0.1844(2) 0.0876(8) Uani 1 1 d . . . C54 C 0.45725(16) 0.26100(8) 0.2182(2) 0.0987(10) Uani 1 1 d . . . H54 H 0.4384 0.2520 0.2454 0.118 Uiso 1 1 calc R . . C55 C 0.50511(13) 0.24474(7) 0.2113(2) 0.0892(9) Uani 1 1 d . . . H55 H 0.5172 0.2249 0.2338 0.107 Uiso 1 1 calc R . . C56 C 0.53494(12) 0.25722(6) 0.17211(16) 0.0720(6) Uani 1 1 d . . . C57 C 0.51551(13) 0.28735(6) 0.14075(17) 0.0772(7) Uani 1 1 d . . . H57 H 0.5351 0.2967 0.1147 0.093 Uiso 1 1 calc R . . C58 C 0.46887(13) 0.30356(6) 0.14683(18) 0.0813(7) Uani 1 1 d . . . H58 H 0.4579 0.3236 0.1254 0.098 Uiso 1 1 calc R . . C59 C 0.58545(11) 0.24027(6) 0.16537(15) 0.0672(6) Uani 1 1 d . . . C60 C 0.63311(11) 0.25621(6) 0.16024(14) 0.0645(5) Uani 1 1 d . . . H60 H 0.6330 0.2784 0.1594 0.077 Uiso 1 1 calc R . . C61 C 0.68232(10) 0.23949(6) 0.15627(13) 0.0612(5) Uani 1 1 d . . . C62 C 0.73626(11) 0.25777(6) 0.15778(14) 0.0648(5) Uani 1 1 d . . . C63 C 0.79470(12) 0.24500(7) 0.19164(18) 0.0781(7) Uani 1 1 d . . . H63 H 0.7998 0.2245 0.2111 0.094 Uiso 1 1 calc R . . C64 C 0.84528(13) 0.26195(8) 0.19711(19) 0.0831(7) Uani 1 1 d . . . H64 H 0.8842 0.2533 0.2226 0.100 Uiso 1 1 calc R . . C65 C 0.83891(12) 0.29201(7) 0.16486(16) 0.0740(6) Uani 1 1 d . . . C66 C 0.89272(11) 0.31112(7) 0.17014(15) 0.0730(6) Uani 1 1 d . . . C67 C 0.89081(14) 0.32931(8) 0.11219(19) 0.0887(8) Uani 1 1 d . . . H67 H 0.8542 0.3312 0.0703 0.106 Uiso 1 1 calc R . . C68 C 0.94206(15) 0.34462(8) 0.1154(2) 0.0911(8) Uani 1 1 d . . . H68 H 0.9399 0.3563 0.0752 0.109 Uiso 1 1 calc R . . C69 C 0.99510(13) 0.34302(7) 0.17539(18) 0.0757(7) Uani 1 1 d . . . C70 C 0.05268(14) 0.35967(7) 0.18043(19) 0.0779(7) Uani 1 1 d . . . C71 C 0.99921(16) 0.32499(9) 0.2366(2) 0.0933(9) Uani 1 1 d . . . H71 H 1.0355 0.3245 0.2793 0.112 Uiso 1 1 calc R . . C72 C 0.94918(16) 0.30843(9) 0.23186(17) 0.0930(9) Uani 1 1 d . . . H72 H 0.9524 0.2951 0.2702 0.112 Uiso 1 1 calc R . . C73 C 0.77804(13) 0.30496(7) 0.12952(18) 0.0825(7) Uani 1 1 d . . . H73 H 0.7718 0.3253 0.1091 0.099 Uiso 1 1 calc R . . C74 C 0.72991(12) 0.28740(7) 0.12610(18) 0.0793(7) Uani 1 1 d . . . H74 H 0.6907 0.2958 0.1011 0.095 Uiso 1 1 calc R . . C75 C 0.68147(11) 0.20656(6) 0.15461(14) 0.0667(6) Uani 1 1 d . . . H75 H 0.7136 0.1954 0.1513 0.080 Uiso 1 1 calc R . . C76 C 0.63159(11) 0.18949(6) 0.15793(15) 0.0658(5) Uani 1 1 d . . . C77 C 0.58483(11) 0.20613(5) 0.16213(15) 0.0667(6) Uani 1 1 d . . . H77 H 0.5517 0.1951 0.1629 0.080 Uiso 1 1 calc R . . C78 C 0.63304(12) 0.15358(6) 0.16108(17) 0.0739(6) Uani 1 1 d . . . C79 C 0.65380(16) 0.13573(7) 0.12072(18) 0.0855(8) Uani 1 1 d . . . H79 H 0.6680 0.1459 0.0900 0.103 Uiso 1 1 calc R . . C80 C 0.6545(2) 0.10309(8) 0.1237(2) 0.0989(10) Uani 1 1 d . . . H80 H 0.6706 0.0917 0.0964 0.119 Uiso 1 1 calc R . . C81 C 0.63187(17) 0.08640(7) 0.1667(2) 0.0919(8) Uani 1 1 d . . . C82 C 0.6115(2) 0.10462(8) 0.2094(2) 0.1044(11) Uani 1 1 d . . . H82 H 0.5979 0.0946 0.2407 0.125 Uiso 1 1 calc R . . C83 C 0.61148(16) 0.13815(7) 0.2055(2) 0.0925(9) Uani 1 1 d . . . H83 H 0.5967 0.1501 0.2334 0.111 Uiso 1 1 calc R . . C84 C 0.63733(17) 0.05107(5) 0.1782(2) 0.1086(12) Uani 1 1 d G . . C85 C 0.68479(18) 0.03394(7) 0.1732(3) 0.198(4) Uani 1 1 d G . . H85 H 0.7152 0.0446 0.1653 0.238 Uiso 1 1 calc R . . C86 C 0.6867(2) 0.00083(7) 0.1800(3) 0.199(3) Uani 1 1 d GD . . H86 H 0.7185 -0.0106 0.1767 0.239 Uiso 1 1 calc R . . C87 C 0.6412(2) -0.01515(5) 0.1918(2) 0.146(2) Uani 1 1 d GD . . C88 C 0.5938(2) 0.00197(7) 0.1968(3) 0.294(7) Uani 1 1 d GD . . H88 H 0.5633 -0.0087 0.2047 0.353 Uiso 1 1 calc R . . C89 C 0.59183(19) 0.03508(7) 0.1900(3) 0.216(4) Uani 1 1 d G . . H89A H 0.5601 0.0465 0.1933 0.259 Uiso 1 1 calc R . . C90 C 0.6431(4) -0.05149(11) 0.2017(4) 0.186(4) Uani 1 1 d D . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.1258(4) 0.1155(4) 0.1555(5) -0.0042(3) 0.0781(4) 0.0115(3) Zn2 0.05909(13) 0.05330(13) 0.08800(17) -0.00221(12) 0.04242(12) 0.00283(11) Zn3 0.07434(17) 0.05225(15) 0.1535(3) -0.00649(16) 0.0746(2) -0.00365(13) O1 0.0928(14) 0.1236(19) 0.1275(18) -0.0314(15) 0.0562(13) 0.0292(13) O2 0.0696(11) 0.0829(12) 0.0979(14) -0.0004(10) 0.0457(11) 0.0172(9) O3 0.0776(12) 0.0921(14) 0.1256(18) 0.0007(12) 0.0612(12) -0.0168(10) O4 0.1131(18) 0.138(2) 0.170(2) -0.0650(19) 0.0899(18) -0.0803(17) O5 0.1252(18) 0.0503(9) 0.140(2) -0.0069(11) 0.0687(16) -0.0002(11) O6 0.164(3) 0.0751(13) 0.1213(19) 0.0164(13) 0.0702(18) 0.0119(14) O7 0.1058(16) 0.1085(17) 0.0916(14) -0.0011(11) 0.0521(13) 0.0270(12) O8 0.103(2) 0.210(4) 0.267(5) 0.017(4) 0.102(3) 0.035(3) O9 0.0972(16) 0.1044(18) 0.189(3) -0.0317(18) 0.0905(18) 0.0108(13) O10 0.121(2) 0.148(3) 0.235(4) -0.030(3) 0.094(3) -0.005(2) O11 0.0886(12) 0.0860(13) 0.1219(16) 0.0068(11) 0.0729(12) -0.0067(10) O12 0.0678(10) 0.0598(10) 0.1303(17) -0.0035(10) 0.0580(12) -0.0039(8) O13 0.629(15) 0.126(3) 0.207(5) 0.064(3) 0.246(8) 0.124(6) O14 0.420(14) 0.095(3) 0.378(12) 0.032(5) 0.135(10) -0.020(5) O15 0.80(2) 0.081(3) 0.160(4) 0.003(2) 0.089(8) -0.105(7) C1 0.0630(14) 0.0746(16) 0.112(2) -0.0242(15) 0.0467(16) 0.0037(12) C2 0.0715(16) 0.0673(15) 0.143(3) -0.0079(16) 0.0653(19) -0.0088(12) C3 0.0765(15) 0.0785(16) 0.118(2) -0.0199(15) 0.0640(16) -0.0217(13) C4 0.099(2) 0.116(2) 0.117(3) -0.038(2) 0.071(2) -0.0471(19) C5 0.0885(19) 0.126(3) 0.118(2) -0.037(2) 0.0683(19) -0.0526(19) C6 0.094(2) 0.122(3) 0.132(3) -0.039(2) 0.063(2) -0.048(2) C7 0.107(2) 0.121(3) 0.098(2) -0.0216(19) 0.0580(19) -0.051(2) C8 0.117(3) 0.0748(19) 0.147(3) 0.007(2) 0.078(3) 0.0128(18) C9 0.0675(14) 0.0717(15) 0.106(2) -0.0109(13) 0.0511(15) 0.0146(11) C10 0.0781(17) 0.119(3) 0.0880(19) -0.0032(17) 0.0382(15) 0.0386(17) C11 0.0705(15) 0.118(2) 0.0814(18) -0.0142(15) 0.0422(14) 0.0250(15) C12 0.0598(13) 0.0840(17) 0.0838(17) -0.0100(13) 0.0302(13) 0.0100(12) C13 0.0812(18) 0.156(3) 0.0828(19) -0.033(2) 0.0223(15) 0.046(2) C14 0.088(2) 0.141(3) 0.108(2) -0.036(2) 0.0394(19) 0.038(2) C15 0.0677(13) 0.0687(14) 0.0832(16) -0.0168(12) 0.0365(12) 0.0051(11) C16 0.0621(13) 0.0927(19) 0.0814(17) -0.0193(14) 0.0255(13) 0.0019(13) C17 0.0638(13) 0.0821(17) 0.0961(18) -0.0228(14) 0.0382(13) 0.0019(12) C18 0.0574(11) 0.0527(11) 0.0929(16) -0.0106(10) 0.0440(12) -0.0063(9) C19 0.0651(14) 0.0918(19) 0.103(2) -0.0296(16) 0.0338(14) 0.0081(13) C20 0.0767(16) 0.0870(19) 0.106(2) -0.0300(16) 0.0370(16) 0.0133(14) C21 0.0605(12) 0.0551(12) 0.0903(16) -0.0056(11) 0.0460(12) -0.0009(9) C22 0.0667(12) 0.0483(11) 0.1009(17) -0.0103(12) 0.0477(12) -0.0041(10) C23 0.0569(12) 0.0512(12) 0.1020(18) -0.0004(11) 0.0439(12) -0.0095(9) C24 0.0540(11) 0.0685(14) 0.1011(18) -0.0122(12) 0.0443(12) -0.0129(10) C25 0.0797(16) 0.0724(16) 0.125(2) -0.0303(15) 0.0637(17) -0.0270(13) C26 0.0812(17) 0.0827(18) 0.145(3) -0.0329(17) 0.0792(19) -0.0213(14) C27 0.0714(14) 0.0843(17) 0.0949(18) -0.0189(14) 0.0494(14) -0.0170(13) C28 0.0752(15) 0.0867(18) 0.107(2) -0.0345(15) 0.0512(16) -0.0324(14) C29 0.0887(18) 0.0864(19) 0.126(2) -0.0354(17) 0.0720(19) -0.0362(15) C30 0.0745(15) 0.0712(15) 0.124(2) -0.0228(15) 0.0666(16) -0.0186(12) C31 0.0589(12) 0.0624(14) 0.1073(19) -0.0039(13) 0.0455(13) 0.0051(10) C32 0.0728(14) 0.0464(12) 0.119(2) -0.0011(12) 0.0625(15) 0.0024(10) C33 0.0856(16) 0.0409(11) 0.127(2) 0.0137(12) 0.0720(17) 0.0117(11) C34 0.150(3) 0.0563(16) 0.199(4) 0.0010(19) 0.137(3) 0.0013(17) C35 0.221(5) 0.0451(15) 0.251(5) 0.022(2) 0.187(5) 0.006(2) C36 0.142(3) 0.0471(13) 0.143(3) 0.0098(14) 0.097(3) 0.0130(15) C37 0.150(3) 0.0571(16) 0.153(3) 0.0030(18) 0.099(3) 0.0144(18) C38 0.166(4) 0.089(2) 0.110(3) 0.004(2) 0.070(3) 0.000(2) C39 0.142(3) 0.0724(18) 0.113(2) -0.0163(17) 0.062(2) -0.0013(19) C40 0.152(3) 0.0645(17) 0.139(3) 0.0268(18) 0.083(3) 0.0176(19) C41 0.157(4) 0.081(2) 0.123(3) -0.0026(19) 0.083(3) -0.023(2) C42 0.212(5) 0.0581(16) 0.116(3) 0.0166(16) 0.088(3) 0.000(2) C43 0.133(3) 0.0538(15) 0.182(4) -0.0123(18) 0.111(3) 0.0001(16) C44 0.133(3) 0.0437(13) 0.168(3) -0.0059(15) 0.113(3) -0.0139(14) C45 0.0650(13) 0.0574(13) 0.112(2) 0.0017(12) 0.0575(14) -0.0021(10) C46 0.071(2) 0.138(4) 0.149(4) 0.011(3) 0.040(2) 0.037(2) C47 0.0745(18) 0.119(3) 0.136(3) -0.011(2) 0.051(2) 0.0212(18) C48 0.101(3) 0.142(4) 0.162(4) 0.042(3) 0.079(3) 0.027(2) C49 0.111(3) 0.121(3) 0.158(4) 0.037(3) 0.084(3) 0.028(2) C50 0.0667(14) 0.0892(19) 0.106(2) -0.0011(15) 0.0422(15) 0.0136(13) C51 0.109(3) 0.154(4) 0.131(3) -0.001(3) 0.064(3) 0.020(3) C52 0.090(2) 0.118(3) 0.172(4) 0.011(3) 0.054(3) 0.024(2) C53 0.0717(15) 0.0774(17) 0.128(2) 0.0041(15) 0.0562(16) 0.0120(12) C54 0.0864(18) 0.0839(19) 0.151(3) 0.0192(19) 0.075(2) 0.0142(15) C55 0.0771(16) 0.0724(16) 0.146(3) 0.0203(16) 0.0741(18) 0.0103(13) C56 0.0670(13) 0.0569(13) 0.1025(19) -0.0006(11) 0.0461(13) -0.0050(10) C57 0.0745(15) 0.0634(14) 0.1042(19) 0.0094(12) 0.0481(14) 0.0076(11) C58 0.0773(15) 0.0577(13) 0.109(2) 0.0103(13) 0.0395(15) 0.0072(12) C59 0.0623(12) 0.0584(13) 0.0892(16) 0.0024(11) 0.0403(12) -0.0003(10) C60 0.0636(12) 0.0497(11) 0.0872(15) 0.0081(10) 0.0389(12) 0.0041(9) C61 0.0587(11) 0.0603(12) 0.0721(14) -0.0040(10) 0.0351(11) -0.0110(9) C62 0.0630(12) 0.0628(13) 0.0764(14) -0.0068(10) 0.0374(11) -0.0074(10) C63 0.0687(14) 0.0642(14) 0.111(2) 0.0111(13) 0.0482(15) 0.0071(11) C64 0.0631(14) 0.0846(18) 0.108(2) 0.0122(15) 0.0432(14) 0.0002(12) C65 0.0623(13) 0.0760(16) 0.0968(18) -0.0138(13) 0.0466(13) -0.0141(11) C66 0.0638(13) 0.0793(16) 0.0880(17) -0.0020(12) 0.0440(13) -0.0093(11) C67 0.0745(16) 0.0917(19) 0.104(2) 0.0070(16) 0.0426(15) -0.0200(14) C68 0.0836(19) 0.098(2) 0.104(2) 0.0162(16) 0.0517(18) -0.0116(15) C69 0.0703(15) 0.0696(15) 0.104(2) 0.0027(13) 0.0536(16) -0.0046(11) C70 0.0758(16) 0.0684(15) 0.114(2) -0.0021(14) 0.0634(18) 0.0092(12) C71 0.0838(18) 0.109(2) 0.097(2) 0.0046(17) 0.0483(16) -0.0193(17) C72 0.093(2) 0.111(2) 0.0779(18) 0.0089(16) 0.0389(16) -0.0320(18) C73 0.0726(15) 0.0699(15) 0.113(2) 0.0087(14) 0.0468(15) 0.0035(12) C74 0.0637(13) 0.0687(15) 0.111(2) -0.0006(13) 0.0425(14) 0.0006(11) C75 0.0658(13) 0.0589(13) 0.0854(16) 0.0036(11) 0.0417(12) 0.0058(10) C76 0.0634(12) 0.0539(12) 0.0865(16) -0.0008(10) 0.0380(12) -0.0022(10) C77 0.0643(12) 0.0489(11) 0.0972(17) 0.0042(10) 0.0444(12) 0.0002(9) C78 0.0708(15) 0.0538(13) 0.1031(19) 0.0093(12) 0.0429(14) 0.0098(11) C79 0.109(2) 0.0637(15) 0.102(2) 0.0034(14) 0.0632(18) -0.0005(14) C80 0.134(3) 0.0644(17) 0.118(2) 0.0006(16) 0.073(2) 0.0123(17) C81 0.105(2) 0.0586(16) 0.118(2) 0.0032(15) 0.0528(19) 0.0040(14) C82 0.133(3) 0.0703(18) 0.149(3) 0.0209(18) 0.097(3) 0.0171(18) C83 0.111(2) 0.0652(16) 0.140(3) -0.0102(16) 0.091(2) -0.0135(15) C84 0.161(4) 0.0540(16) 0.129(3) -0.0048(16) 0.079(3) 0.0095(19) C85 0.317(10) 0.092(3) 0.270(8) 0.014(4) 0.206(8) 0.048(5) C86 0.306(10) 0.090(3) 0.210(7) 0.038(4) 0.119(7) 0.056(5) C87 0.251(7) 0.061(2) 0.116(3) -0.0011(19) 0.068(4) -0.017(3) C88 0.68(2) 0.059(3) 0.298(10) -0.019(4) 0.351(14) -0.048(6) C89 0.362(12) 0.112(4) 0.256(8) -0.026(4) 0.210(9) -0.083(6) C90 0.300(11) 0.107(4) 0.128(4) 0.010(3) 0.071(5) -0.033(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 Zn1 O6 2.249(3) 3_455 ? Zn1 O13 2.284(4) . ? Zn1 O4 2.321(3) 1_455 ? Zn1 O1 2.337(2) . ? Zn1 O11 2.354(2) . ? Zn1 O8 2.478(5) . ? Zn2 O3 1.9286(19) 1_455 ? Zn2 O5 1.932(2) 3_455 ? Zn2 O2 1.9529(18) . ? Zn2 O7 2.067(2) . ? Zn3 O9 1.954(2) . ? Zn3 O12 1.9581(18) . ? Zn3 O10 2.081(5) . ? Zn3 O14 2.192(7) 3_455 ? Zn3 O15 2.293(7) 3_455 ? Zn3 C90 2.562(5) 3_455 ? O1 C1 1.257(4) . ? O2 C1 1.247(4) . ? O3 C2 1.225(4) . ? O3 Zn2 1.9287(19) 1_655 ? O4 C2 1.231(5) . ? O4 Zn1 2.321(3) 1_655 ? O5 C8 1.314(5) . ? O5 Zn2 1.932(2) 3_545 ? O6 C8 1.230(5) . ? O6 Zn1 2.249(3) 3_545 ? O8 C46 1.204(7) . ? O9 C46 1.189(6) . ? O11 C70 1.274(4) . ? O12 C70 1.251(4) . ? O14 C90 1.246(5) . ? O14 Zn3 2.192(7) 3_545 ? O15 C90 1.248(5) . ? O15 Zn3 2.293(7) 3_545 ? C1 C9 1.502(3) . ? C2 C3 1.496(3) . ? C3 C4 1.381(5) . ? C3 C6 1.449(5) . ? C4 C5 1.413(4) . ? C4 H4 0.9300 . ? C5 C28 1.382(5) . ? C5 H5 0.9300 . ? C6 C7 1.359(4) . ? C6 H6 0.9300 . ? C7 C28 1.410(5) . ? C7 H7 0.9300 . ? C8 C40 1.443(5) . ? C9 C10 1.366(4) . ? C9 C14 1.436(5) . ? C10 C11 1.365(4) . ? C10 H10 0.9300 . ? C11 C12 1.377(4) . ? C11 H11 0.9300 . ? C12 C13 1.366(4) . ? C12 C15 1.478(3) . ? C13 C14 1.385(4) . ? C13 H13 0.9300 . ? C14 H14 0.9300 . ? C15 C16 1.394(4) . ? C15 C20 1.410(4) . ? C16 C17 1.358(4) . ? C16 H16 0.9300 . ? C17 C18 1.420(4) . ? C17 H17 0.9300 . ? C18 C19 1.377(4) . ? C18 C21 1.478(3) . ? C19 C20 1.382(4) . ? C19 H19 0.9300 . ? C20 H20 0.9300 . ? C21 C45 1.403(3) . ? C21 C22 1.426(3) . ? C22 C23 1.411(3) . ? C22 H22 0.9300 . ? C23 C31 1.354(4) . ? C23 C24 1.506(3) . ? C24 C25 1.384(4) . ? C24 C30 1.393(4) . ? C25 C26 1.371(4) . ? C25 H25 0.9300 . ? C26 C27 1.390(4) . ? C26 H26 0.9300 . ? C27 C29 1.393(4) . ? C27 C28 1.467(4) . ? C29 C30 1.407(3) . ? C29 H29 0.9300 . ? C30 H30 0.9300 . ? C31 C32 1.421(3) . ? C31 H31 0.9300 . ? C32 C45 1.361(3) . ? C32 C33 1.492(3) . ? C33 C44 1.379(4) . ? C33 C34 1.392(4) . ? C34 C35 1.383(5) . ? C34 H34 0.9300 . ? C35 C36 1.360(5) . ? C35 H35 0.9300 . ? C36 C43 1.377(5) . ? C36 C37 1.474(4) . ? C37 C38 1.345(6) . ? C37 C42 1.424(6) . ? C38 C39 1.476(5) . ? C38 H38 0.9300 . ? C39 C40 1.418(6) . ? C39 H39 0.9300 . ? C40 C41 1.459(6) . ? C41 C42 1.356(5) . ? C41 H41 0.9300 . ? C42 H42 0.9300 . ? C43 C44 1.406(4) . ? C43 H43 0.9300 . ? C44 H44 0.9300 . ? C45 H45 0.9300 . ? C46 C47 1.514(5) . ? C47 C52 1.389(7) . ? C47 C48 1.421(7) . ? C48 C49 1.342(6) . ? C48 H48 0.9300 . ? C49 C50 1.321(6) . ? C49 H49 0.9300 . ? C50 C53 1.475(4) . ? C50 C51 1.494(6) . ? C51 C52 1.379(6) . ? C51 H51 0.9300 . ? C52 H52 0.9300 . ? C53 C58 1.389(4) . ? C53 C54 1.399(5) . ? C54 C55 1.397(4) . ? C54 H54 0.9300 . ? C55 C56 1.379(4) . ? C55 H55 0.9300 . ? C56 C57 1.398(4) . ? C56 C59 1.466(3) . ? C57 C58 1.363(4) . ? C57 H57 0.9300 . ? C58 H58 0.9300 . ? C59 C60 1.371(3) . ? C59 C77 1.429(3) . ? C60 C61 1.409(3) . ? C60 H60 0.9300 . ? C61 C75 1.377(3) . ? C61 C62 1.498(3) . ? C62 C74 1.372(4) . ? C62 C63 1.385(4) . ? C63 C64 1.374(4) . ? C63 H63 0.9300 . ? C64 C65 1.393(4) . ? C64 H64 0.9300 . ? C65 C73 1.437(4) . ? C65 C66 1.489(3) . ? C66 C67 1.380(4) . ? C66 C72 1.404(4) . ? C67 C68 1.369(4) . ? C67 H67 0.9300 . ? C68 C69 1.336(5) . ? C68 H68 0.9300 . ? C69 C71 1.414(5) . ? C69 C70 1.518(4) 1_655 ? C70 C69 1.518(4) 1_455 ? C71 C72 1.359(4) . ? C71 H71 0.9300 . ? C72 H72 0.9300 . ? C73 C74 1.351(4) . ? C73 H73 0.9300 . ? C74 H74 0.9300 . ? C75 C76 1.425(3) . ? C75 H75 0.9300 . ? C76 C77 1.359(3) . ? C76 C78 1.502(3) . ? C77 H77 0.9300 . ? C78 C79 1.349(4) . ? C78 C83 1.375(4) . ? C79 C80 1.366(4) . ? C79 H79 0.9300 . ? C80 C81 1.393(5) . ? C80 H80 0.9300 . ? C81 C82 1.388(5) . ? C81 C84 1.492(4) . ? C82 C83 1.404(4) . ? C82 H82 0.9300 . ? C83 H83 0.9300 . ? C84 C85 1.3900 . ? C84 C89 1.3900 . ? C85 C86 1.3900 . ? C85 H85 0.9300 . ? C86 C87 1.3900 . ? C86 H86 0.9300 . ? C87 C88 1.3900 . ? C87 C90 1.531(4) . ? C88 C89 1.3900 . ? C88 H88 0.9300 . ? C89 H89A 0.9300 . ? C90 Zn3 2.563(5) 3_545 ? 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 O13 168.9(3) 3_455 . ? O6 Zn1 O4 86.59(13) 3_455 1_455 ? O13 Zn1 O4 83.0(3) . 1_455 ? O6 Zn1 O1 86.61(11) 3_455 . ? O13 Zn1 O1 96.59(16) . . ? O4 Zn1 O1 87.12(10) 1_455 . ? O6 Zn1 O11 90.43(9) 3_455 . ? O13 Zn1 O11 87.17(15) . . ? O4 Zn1 O11 97.26(9) 1_455 . ? O1 Zn1 O11 174.57(9) . . ? O6 Zn1 O8 94.93(16) 3_455 . ? O13 Zn1 O8 95.4(3) . . ? O4 Zn1 O8 177.63(14) 1_455 . ? O1 Zn1 O8 94.78(12) . . ? O11 Zn1 O8 80.93(12) . . ? O3 Zn2 O5 126.54(11) 1_455 3_455 ? O3 Zn2 O2 113.05(9) 1_455 . ? O5 Zn2 O2 116.26(10) 3_455 . ? O3 Zn2 O7 96.66(11) 1_455 . ? O5 Zn2 O7 94.27(11) 3_455 . ? O2 Zn2 O7 99.77(9) . . ? O9 Zn3 O12 110.17(9) . . ? O9 Zn3 O10 93.91(15) . . ? O12 Zn3 O10 96.69(13) . . ? O9 Zn3 O14 97.5(3) . 3_455 ? O12 Zn3 O14 139.6(3) . 3_455 ? O10 Zn3 O14 110.5(3) . 3_455 ? O9 Zn3 O15 155.4(2) . 3_455 ? O12 Zn3 O15 91.0(2) . 3_455 ? O10 Zn3 O15 96.09(18) . 3_455 ? O14 Zn3 O15 57.9(2) 3_455 3_455 ? O9 Zn3 C90 126.4(2) . 3_455 ? O12 Zn3 C90 117.9(2) . 3_455 ? O10 Zn3 C90 102.30(19) . 3_455 ? O14 Zn3 C90 29.08(14) 3_455 3_455 ? O15 Zn3 C90 29.11(13) 3_455 3_455 ? C1 O1 Zn1 155.3(2) . . ? C1 O2 Zn2 120.81(17) . . ? C2 O3 Zn2 120.7(2) . 1_655 ? C2 O4 Zn1 157.0(2) . 1_655 ? C8 O5 Zn2 121.8(2) . 3_545 ? C8 O6 Zn1 159.8(3) . 3_545 ? C46 O8 Zn1 132.4(4) . . ? C46 O9 Zn3 120.2(3) . . ? C70 O11 Zn1 131.04(18) . . ? C70 O12 Zn3 116.78(19) . . ? C90 O14 Zn3 92.2(5) . 3_545 ? C90 O15 Zn3 87.5(4) . 3_545 ? O2 C1 O1 126.7(2) . . ? O2 C1 C9 114.8(3) . . ? O1 C1 C9 118.4(3) . . ? O3 C2 O4 125.9(3) . . ? O3 C2 C3 117.4(3) . . ? O4 C2 C3 116.6(3) . . ? C4 C3 C6 117.5(3) . . ? C4 C3 C2 121.0(3) . . ? C6 C3 C2 121.5(3) . . ? C3 C4 C5 121.4(3) . . ? C3 C4 H4 119.3 . . ? C5 C4 H4 119.3 . . ? C28 C5 C4 120.6(3) . . ? C28 C5 H5 119.7 . . ? C4 C5 H5 119.7 . . ? C7 C6 C3 119.8(3) . . ? C7 C6 H6 120.1 . . ? C3 C6 H6 120.1 . . ? C6 C7 C28 122.4(3) . . ? C6 C7 H7 118.8 . . ? C28 C7 H7 118.8 . . ? O6 C8 O5 123.0(3) . . ? O6 C8 C40 118.9(4) . . ? O5 C8 C40 118.1(4) . . ? C10 C9 C14 117.6(2) . . ? C10 C9 C1 122.6(3) . . ? C14 C9 C1 119.7(3) . . ? C11 C10 C9 121.5(3) . . ? C11 C10 H10 119.2 . . ? C9 C10 H10 119.2 . . ? C10 C11 C12 122.2(3) . . ? C10 C11 H11 118.9 . . ? C12 C11 H11 118.9 . . ? C13 C12 C11 117.1(2) . . ? C13 C12 C15 122.3(3) . . ? C11 C12 C15 120.5(2) . . ? C12 C13 C14 122.9(3) . . ? C12 C13 H13 118.5 . . ? C14 C13 H13 118.5 . . ? C13 C14 C9 118.4(3) . . ? C13 C14 H14 120.8 . . ? C9 C14 H14 120.8 . . ? C16 C15 C20 116.2(2) . . ? C16 C15 C12 121.9(2) . . ? C20 C15 C12 121.9(2) . . ? C17 C16 C15 122.4(3) . . ? C17 C16 H16 118.8 . . ? C15 C16 H16 118.8 . . ? C16 C17 C18 121.5(2) . . ? C16 C17 H17 119.3 . . ? C18 C17 H17 119.3 . . ? C19 C18 C17 116.5(2) . . ? C19 C18 C21 123.9(2) . . ? C17 C18 C21 119.5(2) . . ? C18 C19 C20 121.9(3) . . ? C18 C19 H19 119.1 . . ? C20 C19 H19 119.1 . . ? C19 C20 C15 121.3(2) . . ? C19 C20 H20 119.3 . . ? C15 C20 H20 119.3 . . ? C45 C21 C22 119.0(2) . . ? C45 C21 C18 121.45(19) . . ? C22 C21 C18 119.5(2) . . ? C23 C22 C21 118.62(19) . . ? C23 C22 H22 120.7 . . ? C21 C22 H22 120.7 . . ? C31 C23 C22 120.4(2) . . ? C31 C23 C24 120.2(2) . . ? C22 C23 C24 119.4(2) . . ? C25 C24 C30 118.7(2) . . ? C25 C24 C23 120.6(2) . . ? C30 C24 C23 120.7(2) . . ? C26 C25 C24 121.9(2) . . ? C26 C25 H25 119.0 . . ? C24 C25 H25 119.0 . . ? C25 C26 C27 121.4(3) . . ? C25 C26 H26 119.3 . . ? C27 C26 H26 119.3 . . ? C26 C27 C29 116.3(2) . . ? C26 C27 C28 123.4(2) . . ? C29 C27 C28 119.8(2) . . ? C5 C28 C7 118.1(3) . . ? C5 C28 C27 121.8(3) . . ? C7 C28 C27 120.0(3) . . ? C27 C29 C30 123.1(3) . . ? C27 C29 H29 118.5 . . ? C30 C29 H29 118.5 . . ? C24 C30 C29 118.3(2) . . ? C24 C30 H30 120.8 . . ? C29 C30 H30 120.8 . . ? C23 C31 C32 121.3(2) . . ? C23 C31 H31 119.3 . . ? C32 C31 H31 119.3 . . ? C45 C32 C31 119.0(2) . . ? C45 C32 C33 121.4(2) . . ? C31 C32 C33 119.6(2) . . ? C44 C33 C34 118.9(2) . . ? C44 C33 C32 120.5(2) . . ? C34 C33 C32 120.6(2) . . ? C35 C34 C33 119.2(3) . . ? C35 C34 H34 120.4 . . ? C33 C34 H34 120.4 . . ? C36 C35 C34 123.2(3) . . ? C36 C35 H35 118.4 . . ? C34 C35 H35 118.4 . . ? C35 C36 C43 117.4(3) . . ? C35 C36 C37 119.6(3) . . ? C43 C36 C37 123.0(3) . . ? C38 C37 C42 118.4(3) . . ? C38 C37 C36 123.7(4) . . ? C42 C37 C36 117.7(3) . . ? C37 C38 C39 124.1(4) . . ? C37 C38 H38 117.9 . . ? C39 C38 H38 117.9 . . ? C40 C39 C38 114.9(4) . . ? C40 C39 H39 122.5 . . ? C38 C39 H39 122.5 . . ? C39 C40 C8 118.5(3) . . ? C39 C40 C41 120.3(3) . . ? C8 C40 C41 121.1(4) . . ? C42 C41 C40 120.1(4) . . ? C42 C41 H41 120.0 . . ? C40 C41 H41 120.0 . . ? C41 C42 C37 121.7(3) . . ? C41 C42 H42 119.1 . . ? C37 C42 H42 119.1 . . ? C36 C43 C44 121.3(3) . . ? C36 C43 H43 119.4 . . ? C44 C43 H43 119.4 . . ? C33 C44 C43 119.9(3) . . ? C33 C44 H44 120.1 . . ? C43 C44 H44 120.1 . . ? C32 C45 C21 121.4(2) . . ? C32 C45 H45 119.3 . . ? C21 C45 H45 119.3 . . ? O9 C46 O8 119.3(4) . . ? O9 C46 C47 119.5(4) . . ? O8 C46 C47 118.7(5) . . ? C52 C47 C48 121.5(3) . . ? C52 C47 C46 118.0(4) . . ? C48 C47 C46 120.1(4) . . ? C49 C48 C47 116.6(4) . . ? C49 C48 H48 121.7 . . ? C47 C48 H48 121.7 . . ? C50 C49 C48 126.5(4) . . ? C50 C49 H49 116.7 . . ? C48 C49 H49 116.7 . . ? C49 C50 C53 126.6(3) . . ? C49 C50 C51 116.3(3) . . ? C53 C50 C51 116.7(3) . . ? C52 C51 C50 119.2(4) . . ? C52 C51 H51 120.4 . . ? C50 C51 H51 120.4 . . ? C51 C52 C47 118.7(4) . . ? C51 C52 H52 120.7 . . ? C47 C52 H52 120.7 . . ? C58 C53 C54 117.2(2) . . ? C58 C53 C50 123.9(3) . . ? C54 C53 C50 118.9(3) . . ? C55 C54 C53 120.6(3) . . ? C55 C54 H54 119.7 . . ? C53 C54 H54 119.7 . . ? C56 C55 C54 121.9(3) . . ? C56 C55 H55 119.0 . . ? C54 C55 H55 119.0 . . ? C55 C56 C57 116.4(2) . . ? C55 C56 C59 121.9(2) . . ? C57 C56 C59 121.7(2) . . ? C58 C57 C56 122.5(3) . . ? C58 C57 H57 118.8 . . ? C56 C57 H57 118.8 . . ? C57 C58 C53 121.4(3) . . ? C57 C58 H58 119.3 . . ? C53 C58 H58 119.3 . . ? C60 C59 C77 118.4(2) . . ? C60 C59 C56 122.0(2) . . ? C77 C59 C56 119.6(2) . . ? C59 C60 C61 121.2(2) . . ? C59 C60 H60 119.4 . . ? C61 C60 H60 119.4 . . ? C75 C61 C60 119.5(2) . . ? C75 C61 C62 120.9(2) . . ? C60 C61 C62 119.4(2) . . ? C74 C62 C63 117.8(2) . . ? C74 C62 C61 121.9(2) . . ? C63 C62 C61 120.4(2) . . ? C64 C63 C62 121.5(2) . . ? C64 C63 H63 119.2 . . ? C62 C63 H63 119.2 . . ? C63 C64 C65 120.7(3) . . ? C63 C64 H64 119.6 . . ? C65 C64 H64 119.6 . . ? C64 C65 C73 117.2(2) . . ? C64 C65 C66 122.1(3) . . ? C73 C65 C66 120.6(3) . . ? C67 C66 C72 117.7(2) . . ? C67 C66 C65 121.5(3) . . ? C72 C66 C65 120.4(2) . . ? C68 C67 C66 121.0(3) . . ? C68 C67 H67 119.5 . . ? C66 C67 H67 119.5 . . ? C69 C68 C67 121.0(3) . . ? C69 C68 H68 119.5 . . ? C67 C68 H68 119.5 . . ? C68 C69 C71 120.1(3) . . ? C68 C69 C70 122.2(3) . 1_655 ? C71 C69 C70 117.7(3) . 1_655 ? O12 C70 O11 125.8(3) . . ? O12 C70 C69 117.9(3) . 1_455 ? O11 C70 C69 116.3(3) . 1_455 ? C72 C71 C69 118.8(3) . . ? C72 C71 H71 120.6 . . ? C69 C71 H71 120.6 . . ? C71 C72 C66 121.2(3) . . ? C71 C72 H72 119.4 . . ? C66 C72 H72 119.4 . . ? C74 C73 C65 119.6(3) . . ? C74 C73 H73 120.2 . . ? C65 C73 H73 120.2 . . ? C73 C74 C62 123.0(3) . . ? C73 C74 H74 118.5 . . ? C62 C74 H74 118.5 . . ? C61 C75 C76 120.2(2) . . ? C61 C75 H75 119.9 . . ? C76 C75 H75 119.9 . . ? C77 C76 C75 119.1(2) . . ? C77 C76 C78 120.9(2) . . ? C75 C76 C78 119.8(2) . . ? C76 C77 C59 121.5(2) . . ? C76 C77 H77 119.3 . . ? C59 C77 H77 119.3 . . ? C79 C78 C83 118.4(3) . . ? C79 C78 C76 122.4(2) . . ? C83 C78 C76 119.2(2) . . ? C78 C79 C80 121.8(3) . . ? C78 C79 H79 119.1 . . ? C80 C79 H79 119.1 . . ? C79 C80 C81 121.8(3) . . ? C79 C80 H80 119.1 . . ? C81 C80 H80 119.1 . . ? C82 C81 C80 116.6(3) . . ? C82 C81 C84 118.5(3) . . ? C80 C81 C84 124.1(3) . . ? C81 C82 C83 120.4(3) . . ? C81 C82 H82 119.8 . . ? C83 C82 H82 119.8 . . ? C78 C83 C82 120.9(3) . . ? C78 C83 H83 119.6 . . ? C82 C83 H83 119.6 . . ? C85 C84 C89 120.0 . . ? C85 C84 C81 121.3(2) . . ? C89 C84 C81 118.6(2) . . ? C86 C85 C84 120.0 . . ? C86 C85 H85 120.0 . . ? C84 C85 H85 120.0 . . ? C85 C86 C87 120.0 . . ? C85 C86 H86 120.0 . . ? C87 C86 H86 120.0 . . ? C88 C87 C86 120.0 . . ? C88 C87 C90 118.7(5) . . ? C86 C87 C90 121.2(5) . . ? C87 C88 C89 120.0 . . ? C87 C88 H88 120.0 . . ? C89 C88 H88 120.0 . . ? C88 C89 C84 120.0 . . ? C88 C89 H89A 120.0 . . ? C84 C89 H89A 120.0 . . ? O14 C90 O15 121.2(6) . . ? O14 C90 C87 121.0(7) . . ? O15 C90 C87 117.6(6) . . ? O14 C90 Zn3 58.7(4) . 3_545 ? O15 C90 Zn3 63.4(4) . 3_545 ? C87 C90 Zn3 167.0(5) . 3_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 O6 Zn1 O1 C1 -42.3(6) 3_455 . . . ? O13 Zn1 O1 C1 127.0(6) . . . . ? O4 Zn1 O1 C1 44.5(6) 1_455 . . . ? O11 Zn1 O1 C1 -99.3(11) . . . . ? O8 Zn1 O1 C1 -137.0(6) . . . . ? O3 Zn2 O2 C1 -81.2(2) 1_455 . . . ? O5 Zn2 O2 C1 77.4(2) 3_455 . . . ? O7 Zn2 O2 C1 177.2(2) . . . . ? O6 Zn1 O8 C46 -178.9(5) 3_455 . . . ? O13 Zn1 O8 C46 5.2(5) . . . . ? O4 Zn1 O8 C46 51(4) 1_455 . . . ? O1 Zn1 O8 C46 -91.9(5) . . . . ? O11 Zn1 O8 C46 91.4(5) . . . . ? O12 Zn3 O9 C46 84.3(4) . . . . ? O10 Zn3 O9 C46 -177.1(4) . . . . ? O14 Zn3 O9 C46 -65.8(5) 3_455 . . . ? O15 Zn3 O9 C46 -63.3(6) 3_455 . . . ? C90 Zn3 O9 C46 -68.7(4) 3_455 . . . ? O6 Zn1 O11 C70 -177.9(3) 3_455 . . . ? O13 Zn1 O11 C70 13.0(4) . . . . ? O4 Zn1 O11 C70 95.5(3) 1_455 . . . ? O1 Zn1 O11 C70 -121.1(10) . . . . ? O8 Zn1 O11 C70 -83.0(3) . . . . ? O9 Zn3 O12 C70 -92.5(2) . . . . ? O10 Zn3 O12 C70 170.8(2) . . . . ? O14 Zn3 O12 C70 37.7(5) 3_455 . . . ? O15 Zn3 O12 C70 74.6(2) 3_455 . . . ? C90 Zn3 O12 C70 63.1(3) 3_455 . . . ? Zn2 O2 C1 O1 2.5(4) . . . . ? Zn2 O2 C1 C9 179.77(18) . . . . ? Zn1 O1 C1 O2 -4.0(8) . . . . ? Zn1 O1 C1 C9 178.8(4) . . . . ? Zn2 O3 C2 O4 -6.5(5) 1_655 . . . ? Zn2 O3 C2 C3 177.1(2) 1_655 . . . ? Zn1 O4 C2 O3 -13.7(10) 1_655 . . . ? Zn1 O4 C2 C3 162.7(6) 1_655 . . . ? O3 C2 C3 C4 -1.3(5) . . . . ? O4 C2 C3 C4 -178.0(4) . . . . ? O3 C2 C3 C6 178.7(3) . . . . ? O4 C2 C3 C6 1.9(5) . . . . ? C6 C3 C4 C5 4.0(6) . . . . ? C2 C3 C4 C5 -176.0(3) . . . . ? C3 C4 C5 C28 -0.2(6) . . . . ? C4 C3 C6 C7 -5.4(6) . . . . ? C2 C3 C6 C7 174.6(4) . . . . ? C3 C6 C7 C28 3.0(7) . . . . ? Zn1 O6 C8 O5 4.8(11) 3_545 . . . ? Zn1 O6 C8 C40 -176.1(7) 3_545 . . . ? Zn2 O5 C8 O6 -0.7(5) 3_545 . . . ? Zn2 O5 C8 C40 -179.8(3) 3_545 . . . ? O2 C1 C9 C10 -2.5(4) . . . . ? O1 C1 C9 C10 175.0(3) . . . . ? O2 C1 C9 C14 178.7(3) . . . . ? O1 C1 C9 C14 -3.8(5) . . . . ? C14 C9 C10 C11 -2.8(6) . . . . ? C1 C9 C10 C11 178.3(3) . . . . ? C9 C10 C11 C12 4.0(6) . . . . ? C10 C11 C12 C13 -4.9(6) . . . . ? C10 C11 C12 C15 179.0(3) . . . . ? C11 C12 C13 C14 4.9(6) . . . . ? C15 C12 C13 C14 -179.1(4) . . . . ? C12 C13 C14 C9 -3.9(7) . . . . ? C10 C9 C14 C13 2.7(6) . . . . ? C1 C9 C14 C13 -178.4(4) . . . . ? C13 C12 C15 C16 143.5(4) . . . . ? C11 C12 C15 C16 -40.7(5) . . . . ? C13 C12 C15 C20 -35.7(5) . . . . ? C11 C12 C15 C20 140.2(4) . . . . ? C20 C15 C16 C17 0.1(5) . . . . ? C12 C15 C16 C17 -179.2(3) . . . . ? C15 C16 C17 C18 0.2(5) . . . . ? C16 C17 C18 C19 -3.1(4) . . . . ? C16 C17 C18 C21 180.0(3) . . . . ? C17 C18 C19 C20 6.0(5) . . . . ? C21 C18 C19 C20 -177.3(3) . . . . ? C18 C19 C20 C15 -6.0(6) . . . . ? C16 C15 C20 C19 2.8(5) . . . . ? C12 C15 C20 C19 -178.0(3) . . . . ? C19 C18 C21 C45 140.1(3) . . . . ? C17 C18 C21 C45 -43.2(4) . . . . ? C19 C18 C21 C22 -41.7(4) . . . . ? C17 C18 C21 C22 135.0(3) . . . . ? C45 C21 C22 C23 5.0(4) . . . . ? C18 C21 C22 C23 -173.3(3) . . . . ? C21 C22 C23 C31 -4.2(4) . . . . ? C21 C22 C23 C24 175.5(3) . . . . ? C31 C23 C24 C25 35.4(4) . . . . ? C22 C23 C24 C25 -144.3(3) . . . . ? C31 C23 C24 C30 -143.7(3) . . . . ? C22 C23 C24 C30 36.6(4) . . . . ? C30 C24 C25 C26 -2.6(5) . . . . ? C23 C24 C25 C26 178.3(3) . . . . ? C24 C25 C26 C27 4.3(6) . . . . ? C25 C26 C27 C29 -5.2(6) . . . . ? C25 C26 C27 C28 -177.3(4) . . . . ? C4 C5 C28 C7 -2.4(6) . . . . ? C4 C5 C28 C27 -178.5(4) . . . . ? C6 C7 C28 C5 1.0(6) . . . . ? C6 C7 C28 C27 177.1(4) . . . . ? C26 C27 C28 C5 32.0(5) . . . . ? C29 C27 C28 C5 -139.8(4) . . . . ? C26 C27 C28 C7 -144.0(4) . . . . ? C29 C27 C28 C7 44.2(5) . . . . ? C26 C27 C29 C30 4.9(6) . . . . ? C28 C27 C29 C30 177.3(3) . . . . ? C25 C24 C30 C29 2.2(5) . . . . ? C23 C24 C30 C29 -178.7(3) . . . . ? C27 C29 C30 C24 -3.5(6) . . . . ? C22 C23 C31 C32 1.1(5) . . . . ? C24 C23 C31 C32 -178.6(3) . . . . ? C23 C31 C32 C45 1.2(5) . . . . ? C23 C31 C32 C33 -178.0(3) . . . . ? C45 C32 C33 C44 137.5(3) . . . . ? C31 C32 C33 C44 -43.2(5) . . . . ? C45 C32 C33 C34 -42.5(5) . . . . ? C31 C32 C33 C34 136.7(4) . . . . ? C44 C33 C34 C35 -0.8(7) . . . . ? C32 C33 C34 C35 179.3(4) . . . . ? C33 C34 C35 C36 4.2(9) . . . . ? C34 C35 C36 C43 -4.5(9) . . . . ? C34 C35 C36 C37 174.3(5) . . . . ? C35 C36 C37 C38 -42.2(7) . . . . ? C43 C36 C37 C38 136.4(5) . . . . ? C35 C36 C37 C42 143.1(5) . . . . ? C43 C36 C37 C42 -38.2(7) . . . . ? C42 C37 C38 C39 -7.9(7) . . . . ? C36 C37 C38 C39 177.4(4) . . . . ? C37 C38 C39 C40 7.0(7) . . . . ? C38 C39 C40 C8 -178.3(4) . . . . ? C38 C39 C40 C41 -2.2(6) . . . . ? O6 C8 C40 C39 -7.4(6) . . . . ? O5 C8 C40 C39 171.7(4) . . . . ? O6 C8 C40 C41 176.6(4) . . . . ? O5 C8 C40 C41 -4.3(6) . . . . ? C39 C40 C41 C42 -1.0(7) . . . . ? C8 C40 C41 C42 175.0(4) . . . . ? C40 C41 C42 C37 0.2(7) . . . . ? C38 C37 C42 C41 4.2(7) . . . . ? C36 C37 C42 C41 179.2(4) . . . . ? C35 C36 C43 C44 1.3(7) . . . . ? C37 C36 C43 C44 -177.4(4) . . . . ? C34 C33 C44 C43 -2.2(6) . . . . ? C32 C33 C44 C43 177.8(4) . . . . ? C36 C43 C44 C33 1.9(7) . . . . ? C31 C32 C45 C21 -0.2(4) . . . . ? C33 C32 C45 C21 179.0(3) . . . . ? C22 C21 C45 C32 -2.9(4) . . . . ? C18 C21 C45 C32 175.4(3) . . . . ? Zn3 O9 C46 O8 6.1(7) . . . . ? Zn3 O9 C46 C47 168.0(3) . . . . ? Zn1 O8 C46 O9 -101.4(6) . . . . ? Zn1 O8 C46 C47 96.6(5) . . . . ? O9 C46 C47 C52 -148.9(5) . . . . ? O8 C46 C47 C52 13.0(7) . . . . ? O9 C46 C47 C48 23.8(7) . . . . ? O8 C46 C47 C48 -174.3(5) . . . . ? C52 C47 C48 C49 -11.9(7) . . . . ? C46 C47 C48 C49 175.7(4) . . . . ? C47 C48 C49 C50 5.4(8) . . . . ? C48 C49 C50 C53 177.1(5) . . . . ? C48 C49 C50 C51 4.2(7) . . . . ? C49 C50 C51 C52 -8.2(7) . . . . ? C53 C50 C51 C52 178.2(4) . . . . ? C50 C51 C52 C47 2.1(7) . . . . ? C48 C47 C52 C51 8.0(7) . . . . ? C46 C47 C52 C51 -179.5(5) . . . . ? C49 C50 C53 C58 -139.8(4) . . . . ? C51 C50 C53 C58 33.0(5) . . . . ? C49 C50 C53 C54 40.3(6) . . . . ? C51 C50 C53 C54 -146.8(4) . . . . ? C58 C53 C54 C55 -2.5(6) . . . . ? C50 C53 C54 C55 177.4(3) . . . . ? C53 C54 C55 C56 0.7(6) . . . . ? C54 C55 C56 C57 1.2(5) . . . . ? C54 C55 C56 C59 179.5(3) . . . . ? C55 C56 C57 C58 -1.3(5) . . . . ? C59 C56 C57 C58 -179.6(3) . . . . ? C56 C57 C58 C53 -0.6(5) . . . . ? C54 C53 C58 C57 2.4(5) . . . . ? C50 C53 C58 C57 -177.4(3) . . . . ? C55 C56 C59 C60 -147.5(3) . . . . ? C57 C56 C59 C60 30.7(4) . . . . ? C55 C56 C59 C77 34.1(4) . . . . ? C57 C56 C59 C77 -147.7(3) . . . . ? C77 C59 C60 C61 -3.8(4) . . . . ? C56 C59 C60 C61 177.8(2) . . . . ? C59 C60 C61 C75 2.6(4) . . . . ? C59 C60 C61 C62 -174.3(2) . . . . ? C75 C61 C62 C74 148.7(3) . . . . ? C60 C61 C62 C74 -34.5(4) . . . . ? C75 C61 C62 C63 -31.3(4) . . . . ? C60 C61 C62 C63 145.6(3) . . . . ? C74 C62 C63 C64 3.5(4) . . . . ? C61 C62 C63 C64 -176.6(3) . . . . ? C62 C63 C64 C65 -3.7(5) . . . . ? C63 C64 C65 C73 3.2(4) . . . . ? C63 C64 C65 C66 179.6(3) . . . . ? C64 C65 C66 C67 142.5(3) . . . . ? C73 C65 C66 C67 -41.3(4) . . . . ? C64 C65 C66 C72 -30.7(4) . . . . ? C73 C65 C66 C72 145.5(3) . . . . ? C72 C66 C67 C68 -1.0(5) . . . . ? C65 C66 C67 C68 -174.4(3) . . . . ? C66 C67 C68 C69 -1.6(5) . . . . ? C67 C68 C69 C71 0.8(5) . . . . ? C67 C68 C69 C70 179.8(3) . . . 1_655 ? Zn3 O12 C70 O11 5.6(3) . . . . ? Zn3 O12 C70 C69 -173.38(17) . . . 1_455 ? Zn1 O11 C70 O12 89.0(3) . . . . ? Zn1 O11 C70 C69 -92.1(3) . . . 1_455 ? C68 C69 C71 C72 2.7(5) . . . . ? C70 C69 C71 C72 -176.4(3) 1_655 . . . ? C69 C71 C72 C66 -5.4(5) . . . . ? C67 C66 C72 C71 4.6(5) . . . . ? C65 C66 C72 C71 178.1(3) . . . . ? C64 C65 C73 C74 -2.8(4) . . . . ? C66 C65 C73 C74 -179.2(3) . . . . ? C65 C73 C74 C62 2.8(5) . . . . ? C63 C62 C74 C73 -3.1(4) . . . . ? C61 C62 C74 C73 177.0(3) . . . . ? C60 C61 C75 C76 -0.9(4) . . . . ? C62 C61 C75 C76 176.0(2) . . . . ? C61 C75 C76 C77 0.5(4) . . . . ? C61 C75 C76 C78 -176.0(3) . . . . ? C75 C76 C77 C59 -1.8(4) . . . . ? C78 C76 C77 C59 174.7(3) . . . . ? C60 C59 C77 C76 3.4(4) . . . . ? C56 C59 C77 C76 -178.2(3) . . . . ? C77 C76 C78 C79 142.9(3) . . . . ? C75 C76 C78 C79 -40.6(4) . . . . ? C77 C76 C78 C83 -35.9(4) . . . . ? C75 C76 C78 C83 140.6(3) . . . . ? C83 C78 C79 C80 -0.8(5) . . . . ? C76 C78 C79 C80 -179.6(3) . . . . ? C78 C79 C80 C81 2.3(6) . . . . ? C79 C80 C81 C82 -3.4(6) . . . . ? C79 C80 C81 C84 -173.4(4) . . . . ? C80 C81 C82 C83 3.1(6) . . . . ? C84 C81 C82 C83 173.7(4) . . . . ? C79 C78 C83 C82 0.5(6) . . . . ? C76 C78 C83 C82 179.4(3) . . . . ? C81 C82 C83 C78 -1.8(6) . . . . ? C82 C81 C84 C85 -143.1(4) . . . . ? C80 C81 C84 C85 26.7(5) . . . . ? C82 C81 C84 C89 40.5(5) . . . . ? C80 C81 C84 C89 -149.7(4) . . . . ? C89 C84 C85 C86 0.0 . . . . ? C81 C84 C85 C86 -176.3(3) . . . . ? C84 C85 C86 C87 0.0 . . . . ? C85 C86 C87 C88 0.0 . . . . ? C85 C86 C87 C90 -178.3(4) . . . . ? C86 C87 C88 C89 0.0 . . . . ? C90 C87 C88 C89 178.3(4) . . . . ? C87 C88 C89 C84 0.0 . . . . ? C85 C84 C89 C88 0.0 . . . . ? C81 C84 C89 C88 176.4(3) . . . . ? Zn3 O14 C90 O15 -11.1(9) 3_545 . . . ? Zn3 O14 C90 C87 164.8(5) 3_545 . . . ? Zn3 O15 C90 O14 10.6(9) 3_545 . . . ? Zn3 O15 C90 C87 -165.5(5) 3_545 . . . ? C88 C87 C90 O14 175.8(8) . . . . ? C86 C87 C90 O14 -5.9(10) . . . . ? C88 C87 C90 O15 -8.1(8) . . . . ? C86 C87 C90 O15 170.2(5) . . . . ? C88 C87 C90 Zn3 -99(3) . . . 3_545 ? C86 C87 C90 Zn3 79(3) . . . 3_545 ? _diffrn_measured_fraction_theta_max 0.883 _diffrn_reflns_theta_full 36.87 _diffrn_measured_fraction_theta_full 0.883 _refine_diff_density_max 0.622 _refine_diff_density_min -0.528 _refine_diff_density_rms 0.065 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material 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 0.089 0.000 0.038 6234 2124 ' ' 2 0.589 0.500 -0.022 6234 2124 ' ' _platon_squeeze_details ; ; # Attachment '7806_web_deposit_cif_file_2_VolodymyrBon_1319553644.DUT_42.cif' data_DUT-42 _database_code_depnum_ccdc_archive 'CCDC 850715' #TrackingRef '7806_web_deposit_cif_file_2_VolodymyrBon_1319553644.DUT_42.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C51 H29 O10 S Zn2' _chemical_formula_weight 964.54 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0180 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1740 0.1930 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.0350 2.0980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Hexagonal _symmetry_space_group_name_H-M 'P 65 2 2' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x-y, x, z+5/6' '-y, x-y, z+2/3' '-x, -y, z+1/2' '-x+y, -x, z+1/3' 'y, -x+y, z+1/6' '-y, -x, -z+1/6' 'x-y, -y, -z' 'x, x-y, -z+5/6' 'y, x, -z+2/3' '-x+y, y, -z+1/2' '-x, -x+y, -z+1/3' _cell_length_a 24.057(3) _cell_length_b 24.057(3) _cell_length_c 26.996(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 13530(3) _cell_formula_units_Z 6 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description hexagon _exptl_crystal_colour yellow _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 0.710 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2946 _exptl_absorpt_coefficient_mu 1.053 _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 296(2) _diffrn_radiation_wavelength 0.88561 _diffrn_radiation_type ? _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 155346 _diffrn_reflns_av_R_equivalents 0.0934 _diffrn_reflns_av_sigmaI/netI 0.0418 _diffrn_reflns_limit_h_min -30 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_k_min -31 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 1.22 _diffrn_reflns_theta_max 36.97 _reflns_number_total 11149 _reflns_number_gt 9900 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'marCCD 1994-2002' _computing_cell_refinement 'mosflm 1.0.5 (Leslie, 1992)' _computing_data_reduction 'scala (Howell, (1992)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Diamond 3.1' _computing_publication_material WinGX _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^)+(0.0759P)^2^+1.3596P] 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 0.041(6) _refine_ls_number_reflns 11149 _refine_ls_number_parameters 293 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0524 _refine_ls_R_factor_gt 0.0428 _refine_ls_wR_factor_ref 0.1150 _refine_ls_wR_factor_gt 0.1086 _refine_ls_goodness_of_fit_ref 1.061 _refine_ls_restrained_S_all 1.061 _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 Zn1 Zn 0.534630(9) 0.456531(9) 0.020726(7) 0.02471(7) Uani 1 1 d . . . S1 S 0.54390(5) 0.54390(5) -0.1667 0.1170(7) Uani 1 2 d S . . O1 O 0.51184(9) 0.43904(8) -0.04923(5) 0.0491(4) Uani 1 1 d . . . O3 O 0.49334(9) 0.36941(6) 0.04965(6) 0.0473(4) Uani 1 1 d . . . O5 O 0.62481(7) 0.49346(10) 0.03653(6) 0.0549(5) Uani 1 1 d . . . O4 O 0.48471(11) 0.49520(11) 0.04318(7) 0.0671(6) Uani 1 1 d . . . O2 O 0.5769(2) 0.54038(14) -0.05961(12) 0.168(2) Uani 1 1 d . . . C4 C 0.48770(10) 0.34584(8) 0.09106(7) 0.0352(4) Uani 1 1 d . . . C5 C 0.45320(12) 0.27333(9) 0.09428(7) 0.0397(5) Uani 1 1 d . . . C6 C 0.42618(17) 0.23695(11) 0.05099(9) 0.0635(8) Uani 1 1 d . . . H6 H 0.4307 0.2575 0.0209 0.076 Uiso 1 1 calc R . . C10 C 0.44580(14) 0.24208(10) 0.13816(9) 0.0532(7) Uani 1 1 d . . . H10 H 0.4631 0.2655 0.1671 0.064 Uiso 1 1 calc R . . C9 C 0.41248(14) 0.17550(10) 0.13970(9) 0.0568(7) Uani 1 1 d . . . H9 H 0.4094 0.1548 0.1695 0.068 Uiso 1 1 calc R . . C8 C 0.38370(14) 0.13940(10) 0.09776(9) 0.0516(6) Uani 1 1 d . . . C7 C 0.39360(19) 0.17184(11) 0.05329(10) 0.0731(10) Uani 1 1 d . . . H7 H 0.3775 0.1484 0.0242 0.088 Uiso 1 1 calc R . . C11 C 0.34415(12) 0.06780(9) 0.09920(8) 0.0444(5) Uani 1 1 d . . . C12 C 0.36143(11) 0.03123(10) 0.12795(8) 0.0396(5) Uani 1 1 d . . . H12 H 0.3966 0.0512 0.1490 0.047 Uiso 1 1 calc R . . C13 C 0.32598(9) -0.03581(9) 0.12539(8) 0.0346(4) Uani 1 1 d . . . H13 H 0.3379 -0.0598 0.1452 0.041 Uiso 1 1 calc R . . C14 C 0.27373(9) -0.06736(8) 0.09423(7) 0.0303(4) Uani 1 1 d . . . C15 C 0.25564(13) -0.03005(11) 0.06694(11) 0.0557(7) Uani 1 1 d . . . H15 H 0.2197 -0.0500 0.0466 0.067 Uiso 1 1 calc R . . C16 C 0.29003(15) 0.03602(11) 0.06944(11) 0.0635(8) Uani 1 1 d . . . H16 H 0.2767 0.0598 0.0508 0.076 Uiso 1 1 calc R . . C17 C 0.23843(9) -0.13793(8) 0.08916(7) 0.0274(4) Uani 1 1 d . . . C27 C 0.17178(6) -0.17178(6) 0.0833 0.0303(5) Uani 1 2 d S . . H27 H 0.1495 -0.1495 0.0833 0.036 Uiso 1 2 calc SR . . C18 C 0.27162(8) -0.17167(9) 0.08888(7) 0.0280(4) Uani 1 1 d . . . H18 H 0.3160 -0.1496 0.0924 0.034 Uiso 1 1 calc R . . C19 C 0.23855(6) -0.23855(6) 0.0833 0.0268(5) Uani 1 2 d S . . C20 C 0.27450(6) -0.27450(6) 0.0833 0.0348(6) Uani 1 2 d S . . C21 C 0.33013(11) -0.25301(11) 0.11080(10) 0.0474(6) Uani 1 1 d . . . H21 H 0.3455 -0.2158 0.1296 0.057 Uiso 1 1 calc R . . C22 C 0.36340(13) -0.28668(13) 0.11057(11) 0.0580(7) Uani 1 1 d . . . H22 H 0.4007 -0.2714 0.1292 0.070 Uiso 1 1 calc R . . C23 C 0.34212(7) -0.34212(7) 0.0833 0.0507(8) Uani 1 2 d S . . C24 C 0.37772(7) -0.37772(7) 0.0833 0.0532(9) Uani 1 2 d S . . C25 C 0.41267(17) -0.37744(18) 0.12458(12) 0.0721(10) Uani 1 1 d . . . H25 H 0.4138 -0.3539 0.1523 0.087 Uiso 1 1 calc R . . C28 C 0.48159(7) 0.51841(7) 0.0833 0.0486(8) Uani 1 2 d S . . C29 C 0.44576(7) 0.55424(7) 0.0833 0.0530(9) Uani 1 2 d S . . C26 C 0.44591(16) -0.41099(17) 0.12588(12) 0.0675(9) Uani 1 1 d . . . H26 H 0.4680 -0.4106 0.1543 0.081 Uiso 1 1 calc R . . C2 C 0.50502(14) 0.48319(14) -0.12472(9) 0.0610(8) Uani 1 1 d . . . C3 C 0.44964(15) 0.43649(14) -0.14398(10) 0.0652(8) Uani 1 1 d . . . H3 H 0.4228 0.3985 -0.1273 0.078 Uiso 1 1 calc R . . C1 C 0.53379(16) 0.48932(15) -0.07411(10) 0.0714(9) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.02432(10) 0.02338(10) 0.02451(11) -0.00178(7) -0.00491(7) 0.01049(8) S1 0.0891(6) 0.0891(6) 0.0811(8) 0.0476(6) -0.0476(6) -0.0242(7) O1 0.0700(11) 0.0508(9) 0.0192(7) -0.0031(6) -0.0190(7) 0.0246(8) O3 0.0616(10) 0.0217(6) 0.0436(9) 0.0093(6) -0.0057(8) 0.0097(7) O5 0.0175(6) 0.0865(14) 0.0363(8) -0.0016(8) -0.0050(6) 0.0076(8) O4 0.0949(16) 0.0904(15) 0.0623(12) -0.0192(10) -0.0113(10) 0.0812(14) O2 0.191(4) 0.0799(18) 0.102(2) 0.0291(16) -0.087(2) -0.032(2) C4 0.0445(11) 0.0219(8) 0.0308(10) 0.0024(7) -0.0001(8) 0.0103(8) C5 0.0590(13) 0.0231(8) 0.0265(10) 0.0016(7) -0.0014(9) 0.0126(9) C6 0.102(2) 0.0279(10) 0.0354(13) 0.0041(9) -0.0085(14) 0.0139(13) C10 0.0695(16) 0.0276(10) 0.0435(13) -0.0050(9) -0.0139(11) 0.0100(10) C9 0.0841(19) 0.0247(10) 0.0375(13) 0.0031(8) -0.0166(12) 0.0092(11) C8 0.0775(18) 0.0232(9) 0.0390(12) -0.0039(8) -0.0155(11) 0.0138(11) C7 0.126(3) 0.0281(11) 0.0396(14) -0.0071(9) -0.0227(16) 0.0188(15) C11 0.0601(14) 0.0217(9) 0.0402(11) -0.0015(7) -0.0100(10) 0.0121(9) C12 0.0360(11) 0.0243(9) 0.0455(12) -0.0030(8) -0.0108(9) 0.0055(8) C13 0.0329(9) 0.0230(9) 0.0469(12) 0.0044(8) -0.0072(8) 0.0133(8) C14 0.0330(9) 0.0202(8) 0.0360(10) -0.0003(6) -0.0023(7) 0.0120(7) C15 0.0609(15) 0.0283(11) 0.0710(18) -0.0061(11) -0.0354(14) 0.0173(11) C16 0.0828(19) 0.0272(11) 0.0763(19) 0.0035(11) -0.0340(16) 0.0242(12) C17 0.0288(9) 0.0219(8) 0.0299(9) -0.0027(6) -0.0066(7) 0.0114(7) C27 0.0261(9) 0.0261(9) 0.0401(15) -0.0033(9) -0.0033(9) 0.0141(10) C18 0.0224(7) 0.0291(9) 0.0317(9) -0.0034(7) -0.0030(6) 0.0123(7) C19 0.0280(9) 0.0280(9) 0.0289(13) -0.0055(9) -0.0055(9) 0.0175(10) C20 0.0314(10) 0.0314(10) 0.0457(16) -0.0051(10) -0.0051(10) 0.0187(11) C21 0.0387(12) 0.0383(11) 0.0754(16) -0.0202(11) -0.0223(12) 0.0269(10) C22 0.0515(14) 0.0588(15) 0.0817(18) -0.0261(14) -0.0304(14) 0.0410(13) C23 0.0507(15) 0.0507(15) 0.070(2) -0.0108(16) -0.0108(16) 0.0396(16) C24 0.0540(16) 0.0540(16) 0.071(2) -0.0130(16) -0.0130(16) 0.0417(18) C25 0.094(2) 0.105(3) 0.0675(19) -0.0337(17) -0.0257(16) 0.087(2) C28 0.0464(14) 0.0464(14) 0.073(2) -0.0005(15) -0.0005(15) 0.0383(15) C29 0.0492(15) 0.0492(15) 0.079(3) -0.0063(16) -0.0063(16) 0.0383(17) C26 0.081(2) 0.094(2) 0.0638(18) -0.0195(16) -0.0214(15) 0.071(2) C2 0.0659(17) 0.0557(15) 0.0368(13) 0.0183(11) -0.0070(11) 0.0120(13) C3 0.0653(17) 0.0626(16) 0.0425(14) 0.0195(12) 0.0022(12) 0.0130(13) C1 0.0777(19) 0.0622(17) 0.0378(14) 0.0079(12) -0.0219(13) 0.0076(15) _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 O5 1.9367(14) . ? Zn1 O4 1.9475(16) . ? Zn1 O1 1.9528(14) . ? Zn1 O3 1.9766(13) . ? S1 C2 1.710(2) . ? S1 C2 1.710(2) 10_554 ? O1 C1 1.247(3) . ? O3 C4 1.230(2) . ? O5 C4 1.223(2) 7_665 ? O4 C28 1.239(2) . ? O2 C1 1.210(4) . ? C4 O5 1.224(2) 7_665 ? C4 C5 1.514(2) . ? C5 C10 1.366(3) . ? C5 C6 1.409(3) . ? C6 C7 1.358(3) . ? C6 H6 0.9300 . ? C10 C9 1.388(3) . ? C10 H10 0.9300 . ? C9 C8 1.383(3) . ? C9 H9 0.9300 . ? C8 C7 1.386(3) . ? C8 C11 1.495(3) . ? C7 H7 0.9300 . ? C11 C12 1.384(3) . ? C11 C16 1.389(3) . ? C12 C13 1.399(3) . ? C12 H12 0.9300 . ? C13 C14 1.382(3) . ? C13 H13 0.9300 . ? C14 C15 1.389(3) . ? C14 C17 1.477(2) . ? C15 C16 1.379(3) . ? C15 H15 0.9300 . ? C16 H16 0.9300 . ? C17 C18 1.395(2) . ? C17 C27 1.397(2) . ? C27 C17 1.397(2) 7 ? C27 H27 0.9300 . ? C18 C19 1.401(2) . ? C18 H18 0.9300 . ? C19 C18 1.401(2) 7 ? C19 C20 1.498(3) . ? C20 C21 1.384(3) . ? C20 C21 1.384(3) 7 ? C21 C22 1.395(3) . ? C21 H21 0.9300 . ? C22 C23 1.378(3) . ? C22 H22 0.9300 . ? C23 C22 1.378(3) 7 ? C23 C24 1.483(4) . ? C24 C25 1.393(3) 7 ? C24 C25 1.393(3) . ? C25 C26 1.392(3) . ? C25 H25 0.9300 . ? C28 O4 1.239(2) 7_665 ? C28 C29 1.493(4) . ? C29 C26 1.420(3) 1_565 ? C29 C26 1.420(3) 7_565 ? C26 C29 1.420(3) 1_545 ? C26 H26 0.9300 . ? C2 C3 1.346(4) . ? C2 C1 1.505(3) . ? C3 C3 1.342(5) 10_554 ? C3 H3 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 O5 Zn1 O4 121.95(9) . . ? O5 Zn1 O1 116.19(7) . . ? O4 Zn1 O1 103.31(8) . . ? O5 Zn1 O3 104.67(8) . . ? O4 Zn1 O3 106.29(9) . . ? O1 Zn1 O3 102.45(7) . . ? C2 S1 C2 91.07(19) . 10_554 ? C1 O1 Zn1 112.01(16) . . ? C4 O3 Zn1 136.82(13) . . ? C4 O5 Zn1 131.81(14) 7_665 . ? C28 O4 Zn1 132.73(17) . . ? O5 C4 O3 126.43(18) 7_665 . ? O5 C4 C5 116.55(17) 7_665 . ? O3 C4 C5 117.01(17) . . ? C10 C5 C6 118.98(19) . . ? C10 C5 C4 121.97(18) . . ? C6 C5 C4 119.02(18) . . ? C7 C6 C5 120.0(2) . . ? C7 C6 H6 120.0 . . ? C5 C6 H6 120.0 . . ? C5 C10 C9 120.2(2) . . ? C5 C10 H10 119.9 . . ? C9 C10 H10 119.9 . . ? C8 C9 C10 121.3(2) . . ? C8 C9 H9 119.4 . . ? C10 C9 H9 119.4 . . ? C9 C8 C7 117.7(2) . . ? C9 C8 C11 122.2(2) . . ? C7 C8 C11 120.2(2) . . ? C6 C7 C8 121.8(2) . . ? C6 C7 H7 119.1 . . ? C8 C7 H7 119.1 . . ? C12 C11 C16 118.12(18) . . ? C12 C11 C8 121.8(2) . . ? C16 C11 C8 120.0(2) . . ? C11 C12 C13 120.09(19) . . ? C11 C12 H12 120.0 . . ? C13 C12 H12 120.0 . . ? C14 C13 C12 121.73(18) . . ? C14 C13 H13 119.1 . . ? C12 C13 H13 119.1 . . ? C13 C14 C15 117.44(17) . . ? C13 C14 C17 122.02(16) . . ? C15 C14 C17 120.53(17) . . ? C16 C15 C14 121.2(2) . . ? C16 C15 H15 119.4 . . ? C14 C15 H15 119.4 . . ? C15 C16 C11 121.3(2) . . ? C15 C16 H16 119.3 . . ? C11 C16 H16 119.3 . . ? C18 C17 C27 118.96(16) . . ? C18 C17 C14 120.15(16) . . ? C27 C17 C14 120.88(17) . . ? C17 C27 C17 121.5(2) 7 . ? C17 C27 H27 119.3 7 . ? C17 C27 H27 119.3 . . ? C17 C18 C19 120.49(16) . . ? C17 C18 H18 119.8 . . ? C19 C18 H18 119.8 . . ? C18 C19 C18 119.6(2) . 7 ? C18 C19 C20 120.18(11) . . ? C18 C19 C20 120.18(11) 7 . ? C21 C20 C21 118.2(3) . 7 ? C21 C20 C19 120.92(13) . . ? C21 C20 C19 120.92(13) 7 . ? C20 C21 C22 120.6(2) . . ? C20 C21 H21 119.7 . . ? C22 C21 H21 119.7 . . ? C23 C22 C21 121.4(2) . . ? C23 C22 H22 119.3 . . ? C21 C22 H22 119.3 . . ? C22 C23 C22 117.8(3) 7 . ? C22 C23 C24 121.10(14) 7 . ? C22 C23 C24 121.10(14) . . ? C25 C24 C25 117.6(3) 7 . ? C25 C24 C23 121.23(15) 7 . ? C25 C24 C23 121.22(15) . . ? C26 C25 C24 122.5(3) . . ? C26 C25 H25 118.7 . . ? C24 C25 H25 118.7 . . ? O4 C28 O4 127.4(3) . 7_665 ? O4 C28 C29 116.29(14) . . ? O4 C28 C29 116.29(14) 7_665 . ? C26 C29 C26 118.9(3) 1_565 7_565 ? C26 C29 C28 120.54(15) 1_565 . ? C26 C29 C28 120.54(15) 7_565 . ? C25 C26 C29 119.2(3) . 1_545 ? C25 C26 H26 120.4 . . ? C29 C26 H26 120.4 1_545 . ? C3 C2 C1 130.3(2) . . ? C3 C2 S1 110.33(19) . . ? C1 C2 S1 119.3(2) . . ? C3 C3 C2 114.06(15) 10_554 . ? C3 C3 H3 123.0 10_554 . ? C2 C3 H3 123.0 . . ? O2 C1 O1 122.9(3) . . ? O2 C1 C2 120.8(3) . . ? O1 C1 C2 116.3(2) . . ? 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 O5 Zn1 O1 C1 -67.0(2) . . . . ? O4 Zn1 O1 C1 69.3(2) . . . . ? O3 Zn1 O1 C1 179.6(2) . . . . ? O5 Zn1 O3 C4 59.8(3) . . . . ? O4 Zn1 O3 C4 -70.5(3) . . . . ? O1 Zn1 O3 C4 -178.6(2) . . . . ? O4 Zn1 O5 C4 48.6(3) . . . 7_665 ? O1 Zn1 O5 C4 176.1(2) . . . 7_665 ? O3 Zn1 O5 C4 -71.8(3) . . . 7_665 ? O5 Zn1 O4 C28 -43.5(3) . . . . ? O1 Zn1 O4 C28 -176.5(2) . . . . ? O3 Zn1 O4 C28 76.1(2) . . . . ? Zn1 O3 C4 O5 4.3(4) . . . 7_665 ? Zn1 O3 C4 C5 -176.66(18) . . . . ? O5 C4 C5 C10 -2.8(4) 7_665 . . . ? O3 C4 C5 C10 178.1(3) . . . . ? O5 C4 C5 C6 175.2(3) 7_665 . . . ? O3 C4 C5 C6 -3.9(4) . . . . ? C10 C5 C6 C7 -0.2(5) . . . . ? C4 C5 C6 C7 -178.3(3) . . . . ? C6 C5 C10 C9 0.4(4) . . . . ? C4 C5 C10 C9 178.4(3) . . . . ? C5 C10 C9 C8 -2.9(5) . . . . ? C10 C9 C8 C7 5.1(5) . . . . ? C10 C9 C8 C11 -176.1(3) . . . . ? C5 C6 C7 C8 2.6(6) . . . . ? C9 C8 C7 C6 -4.9(6) . . . . ? C11 C8 C7 C6 176.2(3) . . . . ? C9 C8 C11 C12 -39.5(4) . . . . ? C7 C8 C11 C12 139.3(3) . . . . ? C9 C8 C11 C16 143.5(3) . . . . ? C7 C8 C11 C16 -37.7(5) . . . . ? C16 C11 C12 C13 2.0(4) . . . . ? C8 C11 C12 C13 -175.0(2) . . . . ? C11 C12 C13 C14 0.7(4) . . . . ? C12 C13 C14 C15 -2.9(3) . . . . ? C12 C13 C14 C17 176.3(2) . . . . ? C13 C14 C15 C16 2.4(4) . . . . ? C17 C14 C15 C16 -176.8(3) . . . . ? C14 C15 C16 C11 0.2(5) . . . . ? C12 C11 C16 C15 -2.5(5) . . . . ? C8 C11 C16 C15 174.6(3) . . . . ? C13 C14 C17 C18 -38.8(3) . . . . ? C15 C14 C17 C18 140.4(2) . . . . ? C13 C14 C17 C27 142.84(18) . . . . ? C15 C14 C17 C27 -38.0(3) . . . . ? C18 C17 C27 C17 0.32(12) . . . 7 ? C14 C17 C27 C17 178.71(19) . . . 7 ? C27 C17 C18 C19 -0.6(2) . . . . ? C14 C17 C18 C19 -179.04(15) . . . . ? C17 C18 C19 C18 0.32(12) . . . 7 ? C17 C18 C19 C20 -179.68(12) . . . . ? C18 C19 C20 C21 31.54(17) . . . . ? C18 C19 C20 C21 -148.46(17) 7 . . . ? C18 C19 C20 C21 -148.46(17) . . . 7 ? C18 C19 C20 C21 31.54(17) 7 . . 7 ? C21 C20 C21 C22 0.1(2) 7 . . . ? C19 C20 C21 C22 -179.9(2) . . . . ? C20 C21 C22 C23 -0.2(4) . . . . ? C21 C22 C23 C22 0.1(2) . . . 7 ? C21 C22 C23 C24 -179.9(2) . . . . ? C22 C23 C24 C25 30.6(3) 7 . . 7 ? C22 C23 C24 C25 -149.4(3) . . . 7 ? C22 C23 C24 C25 -149.4(3) 7 . . . ? C22 C23 C24 C25 30.6(3) . . . . ? C25 C24 C25 C26 -0.8(3) 7 . . . ? C23 C24 C25 C26 179.2(3) . . . . ? Zn1 O4 C28 O4 -10.64(15) . . . 7_665 ? Zn1 O4 C28 C29 169.36(15) . . . . ? O4 C28 C29 C26 -172.5(2) . . . 1_565 ? O4 C28 C29 C26 7.5(2) 7_665 . . 1_565 ? O4 C28 C29 C26 7.5(2) . . . 7_565 ? O4 C28 C29 C26 -172.5(2) 7_665 . . 7_565 ? C24 C25 C26 C29 1.5(5) . . . 1_545 ? C2 S1 C2 C3 1.17(19) 10_554 . . . ? C2 S1 C2 C1 -176.9(4) 10_554 . . . ? C1 C2 C3 C3 174.4(4) . . . 10_554 ? S1 C2 C3 C3 -3.3(5) . . . 10_554 ? Zn1 O1 C1 O2 17.9(6) . . . . ? Zn1 O1 C1 C2 -163.9(3) . . . . ? C3 C2 C1 O2 -164.1(5) . . . . ? S1 C2 C1 O2 13.5(6) . . . . ? C3 C2 C1 O1 17.7(6) . . . . ? S1 C2 C1 O1 -164.7(3) . . . . ? _diffrn_measured_fraction_theta_max 0.940 _diffrn_reflns_theta_full 36.97 _diffrn_measured_fraction_theta_full 0.940 _refine_diff_density_max 0.830 _refine_diff_density_min -0.551 _refine_diff_density_rms 0.069 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material 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 -0.003 8218 3200 ' ' _platon_squeeze_details ; ; # Attachment '7807_web_deposit_cif_file_3_VolodymyrBon_1319553644.DUT43.cif' data_DUT-43 _database_code_depnum_ccdc_archive 'CCDC 850716' #TrackingRef '7807_web_deposit_cif_file_3_VolodymyrBon_1319553644.DUT43.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C273 H195 N4 O52 Zn10' _chemical_formula_weight 5017.03 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0060 0.0030 '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 0.0100 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0180 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.0350 2.0980 '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 23.934(5) _cell_length_b 41.860(8) _cell_length_c 45.532(9) _cell_angle_alpha 90.00 _cell_angle_beta 90.12(3) _cell_angle_gamma 90.00 _cell_volume 45617(16) _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 colorless _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 0.731 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 10308 _exptl_absorpt_coefficient_mu 1.003 _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 296(2) _diffrn_radiation_wavelength 0.88561 _diffrn_radiation_type synchrotron _diffrn_radiation_source 'BESSY BL MX-14.2' _diffrn_radiation_monochromator 'Si 111' _diffrn_measurement_device_type 'MX-225 CCD' _diffrn_measurement_method '\D\f scans' _diffrn_reflns_number 132373 _diffrn_reflns_av_R_equivalents 0.0584 _diffrn_reflns_av_sigmaI/netI 0.0461 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -48 _diffrn_reflns_limit_k_max 47 _diffrn_reflns_limit_l_min -52 _diffrn_reflns_limit_l_max 52 _diffrn_reflns_theta_min 1.22 _diffrn_reflns_theta_max 30.60 _reflns_number_total 32809 _reflns_number_gt 24219 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'marCCD 1994-2002' _computing_cell_refinement 'mosflm 1.0.5 (Leslie, 1992)' _computing_data_reduction 'scala (Howell, (1992)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Diamond 3.1' _computing_publication_material WinGX _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 32809 _refine_ls_number_parameters 1534 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1066 _refine_ls_R_factor_gt 0.0911 _refine_ls_wR_factor_ref 0.2840 _refine_ls_wR_factor_gt 0.2671 _refine_ls_goodness_of_fit_ref 1.129 _refine_ls_restrained_S_all 1.129 _refine_ls_shift/su_max 0.002 _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 0.821240(19) 0.136802(9) 0.892340(9) 0.03890(15) Uani 1 1 d . . . Zn2 Zn 0.997203(17) 0.142808(10) 1.212464(9) 0.03621(15) Uani 1 1 d . . . Zn3 Zn 0.81837(2) 0.132178(11) 0.818918(10) 0.04606(16) Uani 1 1 d . . . Zn4 Zn 0.12598(3) 0.636644(13) 0.415638(18) 0.0810(2) Uani 1 1 d . . . Zn5 Zn 0.11707(6) 0.63695(2) 0.48558(3) 0.1453(5) Uani 1 1 d . . . N1 N 0.4796(3) 0.29930(18) 0.04278(16) 0.129(2) Uani 1 1 d . . . N2 N 0.2225(4) 0.2025(2) 0.35783(18) 0.153(3) Uani 1 1 d . . . O1 O 0.81221(15) 0.14406(7) 0.93536(6) 0.0605(8) Uani 1 1 d . . . O2 O 0.89767(18) 0.12578(11) 0.92730(8) 0.0937(13) Uani 1 1 d . . . O3 O 0.91459(19) 0.12898(12) 1.17832(8) 0.1033(15) Uani 1 1 d . . . O4 O 0.99823(14) 0.14602(7) 1.16967(6) 0.0557(7) Uani 1 1 d . . . O5 O 1.07048(11) 0.16164(7) 1.22326(6) 0.0500(7) Uani 1 1 d . . . O6 O 1.00190(16) 0.09852(7) 1.22547(7) 0.0733(10) Uani 1 1 d . . . O7 O 0.94399(12) 0.17285(7) 1.22939(6) 0.0553(7) Uani 1 1 d . . . O8 O 0.87252(13) 0.16722(7) 0.87412(7) 0.0566(8) Uani 1 1 d . . . O9 O 0.88646(12) 0.15675(7) 0.82656(7) 0.0573(8) Uani 1 1 d . . . O10 O 0.75741(14) 0.15890(9) 0.82955(7) 0.0757(10) Uani 1 1 d . . . O11 O 0.74804(12) 0.15337(7) 0.87788(7) 0.0552(7) Uani 1 1 d . . . O12 O 0.8347(2) 0.09104(8) 0.83470(10) 0.1064(16) Uani 1 1 d . . . O13 O 0.81753(15) 0.09098(7) 0.88212(8) 0.0702(9) Uani 1 1 d . . . O14 O 0.81851(18) 0.12801(9) 0.77443(8) 0.0867(11) Uani 1 1 d . . . O15 O 0.1414(3) 0.59283(10) 0.42492(14) 0.144(2) Uani 1 1 d . . . O16 O 0.1454(3) 0.59488(12) 0.47162(16) 0.174(3) Uani 1 1 d . . . O17 O 0.18496(12) 0.63142(6) 0.50202(6) 0.0507(7) Uani 1 1 d . . . O18 O 0.1095(5) 0.6417(2) 0.5211(3) 0.318(8) Uani 1 1 d . . . O19 O 0.0692(5) 0.6095(2) 0.4987(5) 0.482(14) Uani 1 1 d . . . O20 O 0.5472(2) 0.15008(13) 0.46523(14) 0.1295(19) Uani 1 1 d . . . O21 O 0.56081(19) 0.16263(12) 0.41724(12) 0.1106(16) Uani 1 1 d . . . O22 O -0.3239(2) 0.16997(11) 0.47375(10) 0.1046(14) Uani 1 1 d . . . O23 O -0.30806(16) 0.16208(8) 0.42643(8) 0.0754(10) Uani 1 1 d . . . O24 O 0.13945(19) 0.63396(10) 0.37190(11) 0.1024(14) Uani 1 1 d . . . O25 O 0.4202(5) 0.3400(3) 0.0576(3) 0.261(6) Uani 1 1 d . . . O26 O 0.2692(5) 0.1594(3) 0.3379(4) 0.336(8) Uani 1 1 d . . . C1 C 0.8591(3) 0.13572(11) 0.94431(11) 0.0658(14) Uani 1 1 d . . . C2 C 0.8719(2) 0.13783(11) 0.97687(9) 0.0624(13) Uani 1 1 d . . . C3 C 0.8341(3) 0.14907(14) 0.99657(11) 0.0791(15) Uani 1 1 d . . . H3 H 0.7996 0.1563 0.9899 0.095 Uiso 1 1 calc R . . C4 C 0.8459(2) 0.14995(14) 1.02626(11) 0.0792(16) Uani 1 1 d . . . H4 H 0.8186 0.1570 1.0393 0.095 Uiso 1 1 calc R . . C5 C 0.8969(2) 0.14067(12) 1.03692(10) 0.0689(14) Uani 1 1 d . . . C6 C 0.9343(3) 0.12881(15) 1.01709(11) 0.0838(17) Uani 1 1 d . . . H6 H 0.9689 0.1218 1.0238 0.101 Uiso 1 1 calc R . . C7 C 0.9223(3) 0.12678(15) 0.98730(11) 0.0810(16) Uani 1 1 d . . . H7 H 0.9483 0.1180 0.9745 0.097 Uiso 1 1 calc R . . C8 C 0.9113(2) 0.14061(12) 1.06860(11) 0.0715(14) Uani 1 1 d . . . C9 C 0.9611(2) 0.15189(14) 1.07891(10) 0.0742(15) Uani 1 1 d . . . H9 H 0.9874 0.1599 1.0658 0.089 Uiso 1 1 calc R . . C10 C 0.9730(2) 0.15160(13) 1.10863(10) 0.0710(14) Uani 1 1 d . . . H10 H 1.0071 0.1597 1.1150 0.085 Uiso 1 1 calc R . . C11 C 0.9358(2) 0.13965(11) 1.12935(10) 0.0613(12) Uani 1 1 d . . . C12 C 0.9488(2) 0.13786(11) 1.16140(10) 0.0636(13) Uani 1 1 d . . . C13 C 1.08370(17) 0.17405(9) 1.24725(8) 0.0430(9) Uani 1 1 d . . . C14 C 1.13762(17) 0.19231(9) 1.24831(9) 0.0466(9) Uani 1 1 d . . . C15 C 1.1535(2) 0.20802(13) 1.27392(10) 0.0642(13) Uani 1 1 d . . . H15 H 1.1305 0.2072 1.2903 0.077 Uiso 1 1 calc R . . C16 C 1.2027(2) 0.22462(12) 1.27508(10) 0.0664(14) Uani 1 1 d . . . H16 H 1.2121 0.2353 1.2923 0.080 Uiso 1 1 calc R . . C17 C 1.23919(18) 0.22596(10) 1.25117(10) 0.0529(10) Uani 1 1 d . . . C18 C 1.2225(2) 0.20919(13) 1.22590(10) 0.0688(14) Uani 1 1 d . . . H18 H 1.2460 0.2088 1.2096 0.083 Uiso 1 1 calc R . . C19 C 1.17298(19) 0.19367(11) 1.22479(9) 0.0576(12) Uani 1 1 d . . . H19 H 1.1626 0.1836 1.2074 0.069 Uiso 1 1 calc R . . C20 C 1.29308(18) 0.24320(9) 1.25189(10) 0.0509(10) Uani 1 1 d . . . C21 C 1.29987(18) 0.27090(11) 1.26820(11) 0.0619(12) Uani 1 1 d . . . H21 H 1.2701 0.2786 1.2792 0.074 Uiso 1 1 calc R . . C22 C 1.34978(19) 0.28731(10) 1.26841(11) 0.0584(12) Uani 1 1 d . . . H22 H 1.3530 0.3059 1.2795 0.070 Uiso 1 1 calc R . . C23 C 1.39593(16) 0.27645(9) 1.25217(9) 0.0435(9) Uani 1 1 d . . . C24 C 1.38830(19) 0.24862(10) 1.23584(12) 0.0633(13) Uani 1 1 d . . . H24 H 1.4176 0.2408 1.2246 0.076 Uiso 1 1 calc R . . C25 C 1.33861(19) 0.23265(11) 1.23605(12) 0.0696(15) Uani 1 1 d . . . H25 H 1.3353 0.2140 1.2251 0.084 Uiso 1 1 calc R . . C26 C 1.44981(16) 0.29408(8) 1.25143(8) 0.0408(9) Uani 1 1 d . . . C27 C 1.44949(17) 0.32751(9) 1.25159(8) 0.0445(9) Uani 1 1 d . . . H27 H 1.4158 0.3385 1.2528 0.053 Uiso 1 1 calc R . . C28 C 1.5000 0.34439(11) 1.2500 0.0438(13) Uani 1 2 d S . . C29 C 1.5000 0.37971(12) 1.2500 0.0442(13) Uani 1 2 d S . . C30 C 1.53415(19) 0.39671(9) 1.23136(11) 0.0581(12) Uani 1 1 d . . . H30 H 1.5572 0.3858 1.2184 0.070 Uiso 1 1 calc R . . C31 C 1.5347(2) 0.42979(10) 1.23156(11) 0.0660(14) Uani 1 1 d . . . H31 H 1.5589 0.4406 1.2191 0.079 Uiso 1 1 calc R . . C32 C 1.5000 0.44716(14) 1.2500 0.0650(18) Uani 1 2 d S . . C33 C 1.5000 0.48213(14) 1.2500 0.0643(18) Uani 1 2 d S . . C34 C 1.5075(3) 0.50006(11) 1.22418(11) 0.0811(17) Uani 1 1 d . . . H34 H 1.5120 0.4894 1.2064 0.097 Uiso 1 1 calc R . . C35 C 1.5083(3) 0.53223(10) 1.22439(11) 0.0762(16) Uani 1 1 d . . . H35 H 1.5147 0.5431 1.2069 0.091 Uiso 1 1 calc R . . C36 C 1.5000 0.54976(14) 1.2500 0.0613(17) Uani 1 2 d S . . C37 C 1.5000 0.27829(12) 1.2500 0.0477(14) Uani 1 2 d S . . H37 H 1.5000 0.2561 1.2500 0.057 Uiso 1 2 calc SR . . C38 C 1.0000 0.08532(13) 1.2500 0.0518(15) Uani 1 2 d S . . C39 C 0.8850(3) 0.12853(14) 1.11892(11) 0.0807(16) Uani 1 1 d . . . H39 H 0.8592 0.1205 1.1322 0.097 Uiso 1 1 calc R . . C40 C 0.8716(3) 0.12890(14) 1.08978(10) 0.0802(16) Uani 1 1 d . . . H40 H 0.8368 0.1216 1.0836 0.096 Uiso 1 1 calc R . . C41 C 0.89971(18) 0.16945(9) 0.85056(9) 0.0491(10) Uani 1 1 d . . . C42 C 0.73110(18) 0.16260(9) 0.85357(9) 0.0492(10) Uani 1 1 d . . . C43 C 0.67681(18) 0.18037(10) 0.85218(9) 0.0507(10) Uani 1 1 d . . . C44 C 0.6449(2) 0.18446(12) 0.87713(10) 0.0668(13) Uani 1 1 d . . . H44 H 0.6576 0.1763 0.8949 0.080 Uiso 1 1 calc R . . C45 C 0.5958(2) 0.20006(13) 0.87614(10) 0.0666(13) Uani 1 1 d . . . H45 H 0.5749 0.2019 0.8932 0.080 Uiso 1 1 calc R . . C46 C 0.5749(2) 0.21386(10) 0.84984(10) 0.0569(11) Uani 1 1 d . . . C47 C 0.6086(2) 0.20999(12) 0.82490(10) 0.0669(13) Uani 1 1 d . . . H47 H 0.5975 0.2192 0.8072 0.080 Uiso 1 1 calc R . . C48 C 0.6576(2) 0.19286(12) 0.82600(10) 0.0661(13) Uani 1 1 d . . . H48 H 0.6781 0.1897 0.8089 0.079 Uiso 1 1 calc R . . C49 C 0.52162(19) 0.23172(10) 0.84939(10) 0.0551(11) Uani 1 1 d . . . C50 C 0.4766(2) 0.22241(10) 0.86662(11) 0.0641(13) Uani 1 1 d . . . H50 H 0.4798 0.2043 0.8783 0.077 Uiso 1 1 calc R . . C51 C 0.4276(2) 0.23928(10) 0.86688(11) 0.0602(12) Uani 1 1 d . . . H51 H 0.3981 0.2322 0.8785 0.072 Uiso 1 1 calc R . . C52 C 0.42122(17) 0.26698(8) 0.84999(9) 0.0442(9) Uani 1 1 d . . . C53 C 0.46607(18) 0.27612(9) 0.83275(10) 0.0545(11) Uani 1 1 d . . . H53 H 0.4629 0.2944 0.8213 0.065 Uiso 1 1 calc R . . C54 C 0.51476(19) 0.25910(10) 0.83213(11) 0.0592(12) Uani 1 1 d . . . H54 H 0.5438 0.2658 0.8201 0.071 Uiso 1 1 calc R . . C55 C 0.36878(18) 0.28551(8) 0.85093(9) 0.0451(9) Uani 1 1 d . . . C56 C 0.36971(17) 0.31897(8) 0.85130(8) 0.0410(9) Uani 1 1 d . . . H56 H 0.4037 0.3297 0.8503 0.049 Uiso 1 1 calc R . . C57 C 0.32061(16) 0.33616(8) 0.85320(8) 0.0414(9) Uani 1 1 d . . . C58 C 0.32219(17) 0.37205(9) 0.85408(9) 0.0474(10) Uani 1 1 d . . . C59 C 0.28505(19) 0.38921(9) 0.87137(11) 0.0569(11) Uani 1 1 d . . . H59 H 0.2587 0.3784 0.8826 0.068 Uiso 1 1 calc R . . C60 C 0.2869(2) 0.42190(10) 0.87203(11) 0.0664(13) Uani 1 1 d . . . H60 H 0.2615 0.4326 0.8839 0.080 Uiso 1 1 calc R . . C61 C 0.3239(2) 0.43943(10) 0.85614(11) 0.0622(13) Uani 1 1 d . . . C62 C 0.3254(2) 0.47477(10) 0.85665(11) 0.0645(13) Uani 1 1 d . . . C63 C 0.3636(2) 0.42233(10) 0.83891(12) 0.0762(16) Uani 1 1 d . . . H63 H 0.3907 0.4334 0.8283 0.091 Uiso 1 1 calc R . . C64 C 0.3619(2) 0.38926(9) 0.83797(11) 0.0621(13) Uani 1 1 d . . . H64 H 0.3875 0.3783 0.8264 0.075 Uiso 1 1 calc R . . C65 C 0.27003(17) 0.32063(9) 0.85375(9) 0.0444(9) Uani 1 1 d . . . H65 H 0.2372 0.3325 0.8546 0.053 Uiso 1 1 calc R . . C66 C 0.26704(17) 0.28708(9) 0.85307(9) 0.0441(9) Uani 1 1 d . . . C67 C 0.21282(17) 0.27079(8) 0.85346(9) 0.0452(9) Uani 1 1 d . . . C68 C 0.2042(2) 0.24221(11) 0.83742(12) 0.0671(14) Uani 1 1 d . . . H68 H 0.2335 0.2336 0.8266 0.081 Uiso 1 1 calc R . . C69 C 0.1541(2) 0.22724(11) 0.83751(12) 0.0704(14) Uani 1 1 d . . . H69 H 0.1502 0.2083 0.8270 0.084 Uiso 1 1 calc R . . C70 C 0.10740(18) 0.23911(10) 0.85293(10) 0.0521(10) Uani 1 1 d . . . C71 C 0.11644(19) 0.26714(10) 0.86832(11) 0.0588(12) Uani 1 1 d . . . H71 H 0.0870 0.2759 0.8790 0.071 Uiso 1 1 calc R . . C72 C 0.16709(19) 0.28268(10) 0.86855(11) 0.0590(12) Uani 1 1 d . . . H72 H 0.1707 0.3016 0.8791 0.071 Uiso 1 1 calc R . . C73 C 0.31748(16) 0.27030(9) 0.85144(9) 0.0455(10) Uani 1 1 d . . . H73 H 0.3165 0.2481 0.8507 0.055 Uiso 1 1 calc R . . C74 C 0.8260(2) 0.07730(11) 0.85835(12) 0.0622(12) Uani 1 1 d . . . C75 C 0.8266(2) 0.04191(10) 0.85842(11) 0.0657(13) Uani 1 1 d . . . C76 C 0.8120(3) 0.02413(10) 0.88285(12) 0.0826(17) Uani 1 1 d . . . H76 H 0.8019 0.0346 0.9001 0.099 Uiso 1 1 calc R . . C77 C 0.8120(3) -0.00832(11) 0.88220(12) 0.0785(16) Uani 1 1 d . . . H77 H 0.8030 -0.0196 0.8991 0.094 Uiso 1 1 calc R . . C78 C 0.8414(3) 0.02541(10) 0.83323(13) 0.093(2) Uani 1 1 d . . . H78 H 0.8526 0.0367 0.8167 0.111 Uiso 1 1 calc R . . C79 C 0.8399(3) -0.00776(11) 0.83222(13) 0.095(2) Uani 1 1 d . . . H79 H 0.8487 -0.0183 0.8148 0.114 Uiso 1 1 calc R . . C80 C 0.95242(19) 0.18874(10) 0.85084(9) 0.0528(10) Uani 1 1 d . . . C81 C 0.9677(2) 0.20625(12) 0.87546(10) 0.0658(14) Uani 1 1 d . . . H81 H 0.9442 0.2068 0.8917 0.079 Uiso 1 1 calc R . . C82 C 1.0173(2) 0.22274(13) 0.87604(10) 0.0714(15) Uani 1 1 d . . . H82 H 1.0263 0.2346 0.8927 0.086 Uiso 1 1 calc R . . C83 C 1.05446(19) 0.22231(10) 0.85250(10) 0.0571(11) Uani 1 1 d . . . C84 C 1.0374(2) 0.20451(14) 0.82783(11) 0.0818(18) Uani 1 1 d . . . H84 H 1.0606 0.2037 0.8115 0.098 Uiso 1 1 calc R . . C85 C 0.9877(2) 0.18842(13) 0.82727(10) 0.0681(14) Uani 1 1 d . . . H85 H 0.9777 0.1770 0.8105 0.082 Uiso 1 1 calc R . . C86 C 0.1479(3) 0.58066(13) 0.4472(2) 0.104(2) Uani 1 1 d . . . C87 C 0.1505(3) 0.54485(12) 0.44911(17) 0.095(2) Uani 1 1 d . . . C88 C 0.1419(4) 0.52930(16) 0.4769(2) 0.141(3) Uani 1 1 d . . . H88 H 0.1358 0.5413 0.4938 0.169 Uiso 1 1 calc R . . C89 C 0.1428(4) 0.49598(14) 0.47815(19) 0.135(3) Uani 1 1 d . . . H89 H 0.1395 0.4856 0.4961 0.162 Uiso 1 1 calc R . . C90 C 0.1488(3) 0.47772(12) 0.45167(15) 0.0871(18) Uani 1 1 d . . . C91 C 0.1579(4) 0.49310(14) 0.42664(18) 0.122(3) Uani 1 1 d . . . H91 H 0.1634 0.4814 0.4095 0.146 Uiso 1 1 calc R . . C92 C 0.1593(3) 0.52695(14) 0.42537(18) 0.115(3) Uani 1 1 d . . . H92 H 0.1666 0.5369 0.4075 0.138 Uiso 1 1 calc R . . C93 C 0.1447(2) 0.44257(11) 0.45311(14) 0.0782(15) Uani 1 1 d . . . C94 C 0.1800(3) 0.42275(11) 0.43667(14) 0.0870(18) Uani 1 1 d . . . H94 H 0.2067 0.4319 0.4245 0.104 Uiso 1 1 calc R . . C95 C 0.1759(2) 0.38959(10) 0.43820(12) 0.0744(15) Uani 1 1 d . . . H95 H 0.2017 0.3770 0.4282 0.089 Uiso 1 1 calc R . . C96 C 0.1344(2) 0.37524(10) 0.45431(11) 0.0643(13) Uani 1 1 d . . . C97 C 0.0977(3) 0.39512(12) 0.47012(15) 0.104(2) Uani 1 1 d . . . H97 H 0.0684 0.3862 0.4808 0.124 Uiso 1 1 calc R . . C98 C 0.1053(3) 0.42812(13) 0.46974(17) 0.119(3) Uani 1 1 d . . . H98 H 0.0823 0.4407 0.4814 0.143 Uiso 1 1 calc R . . C99 C 0.1298(2) 0.34005(10) 0.45538(9) 0.0561(11) Uani 1 1 d . . . C100 C 0.1771(2) 0.32081(9) 0.45467(9) 0.0534(11) Uani 1 1 d . . . H100 H 0.2122 0.3303 0.4544 0.064 Uiso 1 1 calc R . . C101 C 0.1728(2) 0.28768(9) 0.45429(9) 0.0533(11) Uani 1 1 d . . . C102 C 0.22517(19) 0.26784(9) 0.45180(9) 0.0518(10) Uani 1 1 d . . . C103 C 0.2297(2) 0.23839(10) 0.46538(10) 0.0604(12) Uani 1 1 d . . . H103 H 0.2000 0.2306 0.4764 0.073 Uiso 1 1 calc R . . C104 C 0.2774(2) 0.22055(10) 0.46284(10) 0.0602(12) Uani 1 1 d . . . H104 H 0.2791 0.2006 0.4718 0.072 Uiso 1 1 calc R . . C105 C 0.3239(2) 0.23180(10) 0.44698(10) 0.0575(11) Uani 1 1 d . . . C106 C 0.3760(2) 0.21304(10) 0.44480(10) 0.0598(12) Uani 1 1 d . . . C107 C 0.4090(2) 0.21352(12) 0.41965(12) 0.0745(15) Uani 1 1 d . . . H107 H 0.3965 0.2251 0.4035 0.089 Uiso 1 1 calc R . . C108 C 0.4589(2) 0.19793(13) 0.41758(13) 0.0796(16) Uani 1 1 d . . . H108 H 0.4801 0.1993 0.4006 0.095 Uiso 1 1 calc R . . C109 C 0.4774(2) 0.17980(12) 0.44153(13) 0.0708(14) Uani 1 1 d . . . C110 C 0.5330(3) 0.16315(14) 0.4403(2) 0.100(2) Uani 1 1 d . . . C111 C 0.4441(2) 0.17808(13) 0.46659(12) 0.0771(15) Uani 1 1 d . . . H111 H 0.4553 0.1658 0.4826 0.092 Uiso 1 1 calc R . . C112 C 0.3950(2) 0.19444(12) 0.46761(11) 0.0715(14) Uani 1 1 d . . . H112 H 0.3733 0.1930 0.4845 0.086 Uiso 1 1 calc R . . C113 C 0.3182(2) 0.26113(11) 0.43386(11) 0.0675(13) Uani 1 1 d . . . H113 H 0.3478 0.2692 0.4230 0.081 Uiso 1 1 calc R . . C114 C 0.2700(2) 0.27906(10) 0.43629(11) 0.0624(12) Uani 1 1 d . . . H114 H 0.2680 0.2990 0.4273 0.075 Uiso 1 1 calc R . . C115 C 0.1204(2) 0.27401(10) 0.45484(9) 0.0547(11) Uani 1 1 d . . . H115 H 0.1174 0.2519 0.4548 0.066 Uiso 1 1 calc R . . C116 C 0.0725(2) 0.29204(9) 0.45545(9) 0.0524(10) Uani 1 1 d . . . C117 C 0.0151(2) 0.27671(10) 0.45463(10) 0.0572(11) Uani 1 1 d . . . C118 C 0.0075(2) 0.24753(11) 0.43990(11) 0.0677(13) Uani 1 1 d . . . H118 H 0.0375 0.2382 0.4302 0.081 Uiso 1 1 calc R . . C119 C -0.0432(3) 0.23272(12) 0.43970(11) 0.0750(15) Uani 1 1 d . . . H119 H -0.0469 0.2133 0.4300 0.090 Uiso 1 1 calc R . . C120 C -0.0888(2) 0.24571(11) 0.45349(10) 0.0603(11) Uani 1 1 d . . . C121 C -0.1444(2) 0.22859(11) 0.45337(11) 0.0655(13) Uani 1 1 d . . . C122 C -0.1804(3) 0.22924(13) 0.47668(13) 0.0830(16) Uani 1 1 d . . . H122 H -0.1712 0.2414 0.4931 0.100 Uiso 1 1 calc R . . C123 C -0.2308(3) 0.21206(14) 0.47662(13) 0.0841(17) Uani 1 1 d . . . H123 H -0.2544 0.2125 0.4928 0.101 Uiso 1 1 calc R . . C124 C -0.2447(2) 0.19429(12) 0.45151(12) 0.0722(14) Uani 1 1 d . . . C125 C -0.2973(2) 0.17406(12) 0.45062(13) 0.0678(13) Uani 1 1 d . . . C126 C -0.2086(3) 0.19423(14) 0.42802(12) 0.0854(17) Uani 1 1 d . . . H126 H -0.2173 0.1825 0.4113 0.102 Uiso 1 1 calc R . . C127 C -0.1606(3) 0.21107(14) 0.42904(11) 0.0825(16) Uani 1 1 d . . . H127 H -0.1373 0.2109 0.4127 0.099 Uiso 1 1 calc R . . C128 C -0.0827(2) 0.27501(12) 0.46746(12) 0.0741(14) Uani 1 1 d . . . H128 H -0.1132 0.2847 0.4764 0.089 Uiso 1 1 calc R . . C129 C -0.0309(2) 0.28974(11) 0.46802(12) 0.0690(13) Uani 1 1 d . . . H129 H -0.0272 0.3091 0.4778 0.083 Uiso 1 1 calc R . . C130 C 0.0757(2) 0.32524(10) 0.45525(10) 0.0601(12) Uani 1 1 d . . . H130 H 0.0434 0.3376 0.4550 0.072 Uiso 1 1 calc R . . C133 C 0.4667(7) 0.3295(3) 0.0564(3) 0.186(5) Uani 1 1 d . . . H133 H 0.4957 0.3413 0.0647 0.223 Uiso 1 1 calc R . . C134 C 0.4344(6) 0.2811(3) 0.0290(2) 0.202(6) Uani 1 1 d . . . H13E H 0.4455 0.2753 0.0092 0.242 Uiso 1 1 calc R . . H13F H 0.4016 0.2946 0.0275 0.242 Uiso 1 1 calc R . . C135 C 0.4185(6) 0.2496(3) 0.0465(2) 0.198(6) Uani 1 1 d . . . H13G H 0.4518 0.2375 0.0505 0.297 Uiso 1 1 calc R . . H13H H 0.3934 0.2369 0.0348 0.297 Uiso 1 1 calc R . . H13I H 0.4008 0.2552 0.0646 0.297 Uiso 1 1 calc R . . C136 C 0.5347(5) 0.2867(2) 0.04232(19) 0.153(4) Uani 1 1 d . . . H13J H 0.5345 0.2665 0.0528 0.183 Uiso 1 1 calc R . . H13K H 0.5588 0.3012 0.0531 0.183 Uiso 1 1 calc R . . C137 C 0.5599(5) 0.28121(19) 0.01243(17) 0.150(4) Uani 1 1 d . . . H13L H 0.5370 0.2665 0.0016 0.225 Uiso 1 1 calc R . . H13M H 0.5967 0.2725 0.0146 0.225 Uiso 1 1 calc R . . H13N H 0.5619 0.3011 0.0021 0.225 Uiso 1 1 calc R . . C138 C 0.2290(7) 0.1739(3) 0.3417(4) 0.236(8) Uani 1 1 d . . . H138 H 0.1967 0.1658 0.3331 0.283 Uiso 1 1 calc R . . C139 C 0.1676(4) 0.2155(2) 0.35919(19) 0.127(3) Uani 1 1 d . . . H13O H 0.1430 0.2026 0.3472 0.153 Uiso 1 1 calc R . . H13P H 0.1682 0.2368 0.3508 0.153 Uiso 1 1 calc R . . C140 C 0.1443(5) 0.2173(2) 0.38935(19) 0.151(4) Uani 1 1 d . . . H14A H 0.1048 0.2132 0.3887 0.226 Uiso 1 1 calc R . . H14B H 0.1507 0.2382 0.3973 0.226 Uiso 1 1 calc R . . H14C H 0.1622 0.2017 0.4016 0.226 Uiso 1 1 calc R . . C141 C 0.2690(5) 0.2178(3) 0.3697(3) 0.183(5) Uani 1 1 d . . . H14D H 0.3005 0.2032 0.3695 0.219 Uiso 1 1 calc R . . H14E H 0.2614 0.2232 0.3900 0.219 Uiso 1 1 calc R . . C142 C 0.2844(5) 0.2479(3) 0.3531(2) 0.185(5) Uani 1 1 d . . . H14F H 0.2956 0.2423 0.3335 0.277 Uiso 1 1 calc R . . H14G H 0.3147 0.2584 0.3630 0.277 Uiso 1 1 calc R . . H14H H 0.2526 0.2618 0.3523 0.277 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 0.0426(3) 0.0317(2) 0.0424(3) -0.00140(16) -0.00133(19) 0.00062(17) Zn2 0.0387(3) 0.0317(2) 0.0383(3) -0.00082(15) -0.00167(18) -0.00108(16) Zn3 0.0460(4) 0.0401(3) 0.0520(3) -0.00651(19) 0.0017(2) -0.00013(18) Zn4 0.0737(5) 0.0422(3) 0.1272(6) 0.0140(3) 0.0275(4) 0.0101(3) Zn5 0.1505(11) 0.0961(7) 0.1893(13) 0.0162(7) 0.0330(9) 0.0094(6) N1 0.138(6) 0.116(5) 0.132(6) -0.015(4) -0.017(4) -0.007(4) N2 0.179(9) 0.137(7) 0.143(7) 0.009(5) 0.002(6) 0.039(6) O1 0.075(3) 0.0599(19) 0.0461(17) -0.0022(13) -0.0110(15) 0.0008(16) O2 0.098(3) 0.134(4) 0.049(2) -0.013(2) -0.0023(19) 0.027(2) O3 0.099(3) 0.164(4) 0.047(2) 0.012(2) -0.005(2) -0.042(3) O4 0.068(2) 0.0529(17) 0.0464(16) -0.0018(12) -0.0099(14) -0.0024(14) O5 0.0393(18) 0.0608(17) 0.0498(17) -0.0109(13) -0.0072(12) -0.0080(12) O6 0.133(3) 0.0309(16) 0.0563(19) 0.0035(13) -0.0037(18) -0.0049(16) O7 0.050(2) 0.0610(18) 0.0549(18) 0.0034(13) 0.0047(14) 0.0226(13) O8 0.054(2) 0.0574(18) 0.0588(19) -0.0002(13) 0.0081(14) -0.0188(13) O9 0.054(2) 0.0535(17) 0.0648(19) -0.0052(14) -0.0056(14) -0.0192(13) O10 0.065(2) 0.098(3) 0.065(2) 0.0007(18) 0.0058(16) 0.0367(19) O11 0.0469(19) 0.0546(17) 0.0641(19) 0.0129(14) -0.0057(13) 0.0027(13) O12 0.179(5) 0.0294(17) 0.111(3) 0.0094(18) 0.041(3) 0.003(2) O13 0.095(3) 0.0332(16) 0.083(2) -0.0071(15) -0.0109(18) 0.0012(15) O14 0.109(3) 0.089(3) 0.062(2) 0.0028(18) 0.020(2) 0.002(2) O15 0.231(7) 0.038(2) 0.164(5) 0.023(3) -0.020(4) 0.008(3) O16 0.270(9) 0.055(3) 0.197(7) -0.010(3) -0.010(6) 0.046(4) O17 0.062(2) 0.0475(16) 0.0429(15) 0.0080(11) 0.0008(12) -0.0023(12) O18 0.408(15) 0.174(7) 0.372(14) -0.042(8) 0.315(14) -0.019(8) O19 0.282(14) 0.137(8) 1.03(4) 0.219(15) -0.30(2) -0.033(8) O20 0.070(4) 0.131(4) 0.187(6) 0.026(4) 0.019(3) 0.048(3) O21 0.067(3) 0.121(4) 0.143(4) -0.008(3) 0.020(3) 0.022(2) O22 0.114(4) 0.094(3) 0.106(3) -0.005(2) 0.021(3) -0.024(3) O23 0.084(3) 0.0537(19) 0.088(3) -0.0015(17) -0.0082(19) -0.0025(16) O24 0.092(3) 0.086(3) 0.130(4) -0.003(2) -0.005(3) -0.008(2) O25 0.176(10) 0.211(10) 0.397(17) -0.054(9) -0.018(9) 0.073(8) O26 0.243(13) 0.272(14) 0.49(2) -0.034(13) 0.046(12) 0.115(11) C1 0.087(4) 0.058(3) 0.053(3) 0.003(2) -0.020(3) -0.006(2) C2 0.086(4) 0.066(3) 0.035(2) -0.0006(19) -0.009(2) 0.010(2) C3 0.088(4) 0.097(4) 0.052(3) -0.009(3) -0.022(3) 0.006(3) C4 0.088(4) 0.104(4) 0.046(3) -0.009(3) -0.004(3) 0.018(3) C5 0.090(4) 0.078(3) 0.039(3) -0.002(2) -0.009(2) 0.002(3) C6 0.077(4) 0.120(5) 0.054(3) -0.004(3) -0.017(3) 0.016(3) C7 0.089(4) 0.110(4) 0.044(3) -0.003(3) -0.007(2) 0.018(3) C8 0.080(4) 0.073(3) 0.062(3) 0.004(2) -0.011(3) -0.005(3) C9 0.073(4) 0.102(4) 0.048(3) 0.011(3) 0.002(2) -0.025(3) C10 0.062(4) 0.096(4) 0.055(3) 0.002(2) -0.010(2) -0.030(3) C11 0.068(4) 0.061(3) 0.054(3) 0.005(2) -0.014(2) -0.011(2) C12 0.081(4) 0.061(3) 0.049(3) 0.003(2) 0.004(3) -0.018(2) C13 0.041(3) 0.042(2) 0.046(2) 0.0028(16) -0.0033(18) 0.0014(16) C14 0.038(3) 0.049(2) 0.053(2) -0.0048(17) -0.0047(17) -0.0103(17) C15 0.049(3) 0.098(4) 0.045(2) -0.014(2) 0.0094(19) -0.021(2) C16 0.056(3) 0.095(4) 0.049(3) -0.023(2) 0.010(2) -0.034(3) C17 0.037(3) 0.060(3) 0.062(3) -0.007(2) 0.0018(19) -0.0095(19) C18 0.062(4) 0.097(4) 0.048(3) -0.007(2) 0.011(2) -0.029(3) C19 0.054(3) 0.076(3) 0.042(2) -0.008(2) 0.0006(19) -0.025(2) C20 0.044(3) 0.044(2) 0.065(3) -0.0031(18) 0.0031(19) -0.0053(18) C21 0.029(3) 0.066(3) 0.091(4) -0.019(2) 0.014(2) -0.010(2) C22 0.053(3) 0.040(2) 0.082(3) -0.020(2) 0.002(2) -0.0026(19) C23 0.031(3) 0.039(2) 0.061(2) -0.0024(16) 0.0035(17) 0.0019(15) C24 0.046(3) 0.038(2) 0.105(4) -0.022(2) 0.015(2) -0.0079(19) C25 0.041(3) 0.057(3) 0.111(4) -0.031(3) 0.018(2) -0.019(2) C26 0.038(2) 0.0296(19) 0.055(2) -0.0031(15) -0.0023(16) 0.0006(16) C27 0.045(3) 0.035(2) 0.053(2) -0.0028(16) -0.0031(17) 0.0043(16) C28 0.057(4) 0.024(3) 0.051(3) 0.000 0.008(2) 0.000 C29 0.046(4) 0.030(3) 0.057(3) 0.000 0.004(2) 0.000 C30 0.062(3) 0.031(2) 0.082(3) -0.0005(19) 0.019(2) 0.0015(18) C31 0.077(4) 0.034(2) 0.086(3) 0.009(2) 0.027(3) -0.003(2) C32 0.100(6) 0.031(3) 0.065(4) 0.000 0.013(4) 0.000 C33 0.094(5) 0.032(3) 0.067(4) 0.000 0.007(3) 0.000 C34 0.145(5) 0.035(3) 0.063(3) -0.004(2) 0.016(3) -0.004(3) C35 0.144(5) 0.029(2) 0.055(3) -0.0005(18) 0.011(3) -0.006(2) C36 0.087(5) 0.039(3) 0.058(4) 0.000 -0.007(3) 0.000 C37 0.039(4) 0.031(3) 0.073(4) 0.000 0.007(3) 0.000 C38 0.060(4) 0.036(3) 0.060(4) 0.000 -0.001(3) 0.000 C39 0.089(4) 0.107(4) 0.047(3) 0.003(3) 0.000(3) -0.024(3) C40 0.081(4) 0.113(4) 0.047(3) -0.004(3) -0.010(2) -0.020(3) C41 0.053(3) 0.041(2) 0.053(3) -0.0002(17) -0.005(2) -0.0038(18) C42 0.054(3) 0.041(2) 0.053(3) -0.0001(17) -0.005(2) 0.0070(18) C43 0.050(3) 0.050(2) 0.052(2) -0.0029(18) -0.0079(19) 0.0101(18) C44 0.067(4) 0.086(3) 0.047(3) 0.006(2) -0.006(2) 0.025(3) C45 0.064(4) 0.089(4) 0.047(3) 0.003(2) 0.008(2) 0.028(3) C46 0.056(3) 0.054(3) 0.061(3) 0.002(2) 0.002(2) 0.009(2) C47 0.050(3) 0.090(4) 0.061(3) 0.013(2) 0.002(2) 0.029(2) C48 0.059(3) 0.083(3) 0.056(3) 0.002(2) 0.011(2) 0.022(2) C49 0.050(3) 0.052(2) 0.063(3) 0.0060(19) 0.002(2) 0.0099(19) C50 0.068(4) 0.042(2) 0.083(3) 0.015(2) 0.008(2) 0.017(2) C51 0.050(3) 0.052(3) 0.079(3) 0.017(2) 0.013(2) 0.008(2) C52 0.042(3) 0.0295(19) 0.061(3) 0.0034(16) -0.0015(18) 0.0022(15) C53 0.050(3) 0.039(2) 0.075(3) 0.0141(19) 0.005(2) -0.0009(18) C54 0.042(3) 0.050(2) 0.085(3) 0.011(2) 0.014(2) 0.0107(19) C55 0.051(3) 0.0301(19) 0.054(2) 0.0027(16) -0.0016(18) -0.0003(17) C56 0.041(3) 0.0339(19) 0.048(2) -0.0013(15) 0.0027(16) -0.0008(16) C57 0.048(3) 0.0285(19) 0.047(2) -0.0015(14) 0.0019(17) 0.0000(16) C58 0.049(3) 0.0270(19) 0.066(3) 0.0013(16) 0.0006(19) -0.0019(16) C59 0.047(3) 0.034(2) 0.090(3) -0.002(2) 0.016(2) 0.0020(17) C60 0.077(4) 0.038(2) 0.085(3) -0.007(2) 0.022(3) 0.010(2) C61 0.079(4) 0.028(2) 0.080(3) 0.0011(19) 0.011(3) -0.0008(19) C62 0.083(4) 0.030(2) 0.080(3) -0.004(2) 0.005(3) 0.003(2) C63 0.096(4) 0.032(2) 0.101(4) 0.002(2) 0.047(3) -0.005(2) C64 0.065(3) 0.031(2) 0.090(3) -0.006(2) 0.030(2) 0.0001(18) C65 0.044(3) 0.034(2) 0.055(2) 0.0013(16) 0.0070(17) 0.0019(16) C66 0.042(3) 0.035(2) 0.056(2) -0.0032(16) 0.0071(17) 0.0013(16) C67 0.045(3) 0.0278(18) 0.063(3) -0.0069(16) 0.0030(18) -0.0008(16) C68 0.050(3) 0.049(3) 0.102(4) -0.027(2) 0.019(2) -0.007(2) C69 0.056(4) 0.059(3) 0.096(4) -0.033(3) 0.011(3) -0.016(2) C70 0.040(3) 0.052(2) 0.065(3) -0.0056(19) 0.0047(19) -0.0098(18) C71 0.038(3) 0.051(3) 0.087(3) -0.015(2) 0.012(2) -0.0020(19) C72 0.048(3) 0.041(2) 0.089(3) -0.018(2) 0.004(2) -0.0063(19) C73 0.048(3) 0.0216(18) 0.067(3) -0.0027(15) 0.0024(19) -0.0030(15) C74 0.059(3) 0.037(2) 0.090(4) -0.002(2) 0.001(2) -0.0032(19) C75 0.090(4) 0.029(2) 0.078(3) -0.001(2) 0.003(3) -0.001(2) C76 0.150(5) 0.031(2) 0.067(3) -0.006(2) 0.009(3) 0.004(3) C77 0.126(5) 0.035(2) 0.075(3) 0.007(2) 0.009(3) 0.002(3) C78 0.158(6) 0.026(2) 0.095(4) 0.005(2) 0.038(4) -0.003(3) C79 0.159(6) 0.035(3) 0.091(4) -0.003(2) 0.035(4) -0.007(3) C80 0.057(3) 0.054(2) 0.047(2) -0.0013(18) 0.0005(19) -0.0090(19) C81 0.060(3) 0.087(3) 0.050(3) -0.013(2) 0.013(2) -0.031(3) C82 0.062(4) 0.093(4) 0.059(3) -0.035(3) 0.016(2) -0.029(3) C83 0.052(3) 0.055(3) 0.065(3) -0.005(2) 0.001(2) -0.020(2) C84 0.091(4) 0.105(4) 0.050(3) -0.020(3) 0.019(3) -0.050(3) C85 0.057(3) 0.098(4) 0.049(3) -0.012(2) -0.001(2) -0.037(3) C86 0.117(6) 0.027(3) 0.167(8) -0.008(4) 0.007(5) 0.011(3) C87 0.095(5) 0.031(3) 0.159(6) 0.014(3) 0.002(4) 0.007(2) C88 0.195(9) 0.051(4) 0.177(8) -0.009(4) 0.027(7) 0.010(4) C89 0.209(9) 0.043(3) 0.152(7) 0.011(4) 0.018(6) 0.012(4) C90 0.096(5) 0.038(3) 0.127(5) 0.009(3) 0.030(4) 0.011(2) C91 0.180(8) 0.046(3) 0.140(6) 0.000(3) 0.051(5) 0.012(4) C92 0.161(7) 0.041(3) 0.145(6) 0.010(3) 0.038(5) -0.002(3) C93 0.077(4) 0.046(3) 0.112(4) 0.004(3) 0.017(3) 0.010(2) C94 0.101(5) 0.038(3) 0.122(5) 0.013(3) 0.040(4) 0.004(3) C95 0.090(4) 0.039(2) 0.095(4) 0.001(2) 0.031(3) 0.014(2) C96 0.078(4) 0.036(2) 0.079(3) 0.007(2) 0.021(2) 0.013(2) C97 0.134(6) 0.041(3) 0.136(6) 0.006(3) 0.073(4) 0.007(3) C98 0.165(7) 0.043(3) 0.150(6) 0.018(3) 0.072(5) 0.027(4) C99 0.075(3) 0.039(2) 0.055(3) 0.0069(17) 0.014(2) 0.007(2) C100 0.072(3) 0.036(2) 0.053(2) 0.0046(17) 0.006(2) 0.0096(19) C101 0.073(3) 0.032(2) 0.055(3) 0.0035(17) 0.007(2) 0.0077(19) C102 0.063(3) 0.034(2) 0.059(3) 0.0007(17) 0.003(2) 0.0081(18) C103 0.070(3) 0.038(2) 0.073(3) 0.0065(19) 0.015(2) 0.003(2) C104 0.069(3) 0.037(2) 0.074(3) 0.0068(19) 0.011(2) 0.007(2) C105 0.061(3) 0.045(2) 0.066(3) 0.0010(19) 0.004(2) 0.007(2) C106 0.072(3) 0.048(2) 0.059(3) 0.0034(19) 0.008(2) 0.010(2) C107 0.076(4) 0.071(3) 0.076(3) 0.016(3) 0.005(3) 0.020(3) C108 0.071(4) 0.076(4) 0.092(4) -0.003(3) 0.025(3) 0.011(3) C109 0.059(4) 0.056(3) 0.097(4) -0.006(3) -0.005(3) 0.014(2) C110 0.054(5) 0.062(4) 0.184(8) 0.011(4) -0.018(4) 0.002(3) C111 0.071(4) 0.076(3) 0.084(4) 0.011(3) 0.001(3) 0.023(3) C112 0.077(4) 0.068(3) 0.070(3) 0.006(2) 0.007(2) 0.016(3) C113 0.071(4) 0.050(3) 0.081(3) 0.014(2) 0.017(2) 0.009(2) C114 0.066(3) 0.038(2) 0.083(3) 0.014(2) 0.008(2) 0.004(2) C115 0.075(4) 0.036(2) 0.053(3) -0.0003(17) 0.008(2) 0.006(2) C116 0.064(3) 0.040(2) 0.053(2) 0.0025(17) 0.006(2) 0.002(2) C117 0.061(3) 0.045(2) 0.066(3) 0.0029(19) 0.002(2) 0.011(2) C118 0.072(4) 0.056(3) 0.076(3) -0.007(2) 0.015(2) 0.004(2) C119 0.103(5) 0.052(3) 0.070(3) -0.015(2) 0.000(3) 0.009(3) C120 0.057(3) 0.057(3) 0.067(3) 0.000(2) 0.001(2) 0.001(2) C121 0.075(4) 0.056(3) 0.065(3) -0.005(2) 0.002(2) 0.010(2) C122 0.100(5) 0.072(3) 0.077(4) -0.021(3) 0.000(3) -0.006(3) C123 0.087(5) 0.085(4) 0.080(4) -0.022(3) 0.018(3) 0.001(3) C124 0.074(4) 0.066(3) 0.077(4) -0.005(2) 0.002(3) -0.001(2) C125 0.058(4) 0.070(3) 0.076(4) 0.008(3) 0.001(3) 0.005(2) C126 0.107(5) 0.088(4) 0.062(3) -0.012(3) -0.004(3) -0.023(3) C127 0.092(5) 0.098(4) 0.058(3) -0.008(3) 0.016(3) -0.021(3) C128 0.073(4) 0.059(3) 0.091(4) -0.010(3) 0.011(3) 0.013(3) C129 0.065(4) 0.050(3) 0.093(4) -0.010(2) 0.002(3) 0.005(2) C130 0.080(4) 0.037(2) 0.063(3) 0.0044(18) 0.017(2) 0.011(2) C133 0.217(15) 0.126(9) 0.213(13) -0.023(8) -0.022(10) -0.012(9) C134 0.343(18) 0.131(8) 0.130(8) -0.011(6) -0.075(9) -0.049(10) C135 0.313(17) 0.149(10) 0.132(8) -0.010(7) -0.069(9) -0.056(10) C136 0.200(11) 0.155(8) 0.103(6) 0.019(5) 0.005(6) 0.043(8) C137 0.247(11) 0.103(6) 0.100(6) -0.017(4) 0.017(6) 0.009(6) C138 0.239(16) 0.126(9) 0.34(2) 0.035(11) 0.108(14) 0.082(10) C139 0.128(8) 0.115(6) 0.139(7) -0.003(5) -0.002(5) 0.019(5) C140 0.229(11) 0.111(6) 0.113(6) -0.016(5) 0.039(7) -0.005(6) C141 0.160(11) 0.186(12) 0.202(12) 0.001(9) -0.079(9) -0.031(8) C142 0.228(13) 0.154(10) 0.172(10) -0.011(8) -0.036(9) -0.035(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 Zn1 O8 1.954(3) . ? Zn1 O13 1.976(3) . ? Zn1 O1 1.994(3) . ? Zn1 O11 1.995(3) . ? Zn1 O2 2.466(4) . ? Zn1 C1 2.533(5) . ? Zn2 O6 1.949(3) . ? Zn2 O7 1.950(3) . ? Zn2 O4 1.953(3) . ? Zn2 O5 1.984(3) . ? Zn3 O10 1.902(3) . ? Zn3 O12 1.906(4) . ? Zn3 O9 1.958(3) . ? Zn3 O14 2.033(4) . ? Zn4 O21 1.903(4) 3_455 ? Zn4 O15 1.918(4) . ? Zn4 O23 1.966(4) 3 ? Zn4 O24 2.021(5) . ? Zn5 O18 1.638(11) . ? Zn5 O19 1.728(13) . ? Zn5 O17 1.802(3) . ? Zn5 O20 1.987(5) 3_455 ? Zn5 O16 1.991(6) . ? Zn5 O22 2.049(4) 3 ? N1 C136 1.421(11) . ? N1 C133 1.444(13) . ? N1 C134 1.462(12) . ? N2 C141 1.391(12) . ? N2 C138 1.414(15) . ? N2 C139 1.425(11) . ? O1 C1 1.244(6) . ? O2 C1 1.276(7) . ? O3 C12 1.185(6) . ? O4 C12 1.287(6) . ? O5 C13 1.250(5) . ? O6 C38 1.247(4) . ? O7 C13 1.256(5) 2_757 ? O8 C41 1.259(5) . ? O9 C41 1.256(5) . ? O10 C42 1.273(5) . ? O11 C42 1.240(5) . ? O12 C74 1.239(6) . ? O13 C74 1.242(6) . ? O15 C86 1.145(9) . ? O16 C86 1.262(9) . ? O20 C110 1.306(9) . ? O20 Zn5 1.987(5) 3_545 ? O21 C110 1.244(9) . ? O21 Zn4 1.903(4) 3_545 ? O22 C125 1.245(6) . ? O22 Zn5 2.049(4) 3_445 ? O23 C125 1.237(6) . ? O23 Zn4 1.966(4) 3_445 ? O25 C133 1.200(14) . ? O26 C138 1.151(13) . ? C1 C2 1.516(6) . ? C2 C3 1.359(7) . ? C2 C7 1.376(7) . ? C3 C4 1.381(7) . ? C3 H3 0.9300 . ? C4 C5 1.371(8) . ? C4 H4 0.9300 . ? C5 C6 1.365(7) . ? C5 C8 1.482(7) . ? C6 C7 1.388(7) . ? C6 H6 0.9300 . ? C7 H7 0.9300 . ? C8 C9 1.366(7) . ? C8 C40 1.441(7) . ? C9 C10 1.382(6) . ? C9 H9 0.9300 . ? C10 C11 1.392(7) . ? C10 H10 0.9300 . ? C11 C39 1.385(7) . ? C11 C12 1.493(6) . ? C13 O7 1.256(5) 2_757 ? C13 C14 1.500(6) . ? C14 C19 1.368(6) . ? C14 C15 1.390(6) . ? C15 C16 1.369(6) . ? C15 H15 0.9300 . ? C16 C17 1.398(6) . ? C16 H16 0.9300 . ? C17 C18 1.405(6) . ? C17 C20 1.478(6) . ? C18 C19 1.353(6) . ? C18 H18 0.9300 . ? C19 H19 0.9300 . ? C20 C25 1.381(6) . ? C20 C21 1.386(6) . ? C21 C22 1.378(6) . ? C21 H21 0.9300 . ? C22 C23 1.406(6) . ? C22 H22 0.9300 . ? C23 C24 1.394(6) . ? C23 C26 1.486(5) . ? C24 C25 1.364(6) . ? C24 H24 0.9300 . ? C25 H25 0.9300 . ? C26 C37 1.373(5) . ? C26 C27 1.399(5) . ? C27 C28 1.402(5) . ? C27 H27 0.9300 . ? C28 C27 1.402(5) 2_857 ? C28 C29 1.478(7) . ? C29 C30 1.378(5) . ? C29 C30 1.378(5) 2_857 ? C30 C31 1.385(6) . ? C30 H30 0.9300 . ? C31 C32 1.388(5) . ? C31 H31 0.9300 . ? C32 C31 1.388(5) 2_857 ? C32 C33 1.464(8) . ? C33 C34 1.406(6) . ? C33 C34 1.407(6) 2_857 ? C34 C35 1.347(6) . ? C34 H34 0.9300 . ? C35 C36 1.393(5) . ? C35 H35 0.9300 . ? C36 C35 1.393(5) 2_857 ? C36 C38 1.488(8) 3 ? C37 C26 1.373(5) 2_857 ? C37 H37 0.9300 . ? C38 O6 1.247(4) 2_757 ? C38 C36 1.489(8) 3_445 ? C39 C40 1.365(7) . ? C39 H39 0.9300 . ? C40 H40 0.9300 . ? C41 C80 1.498(6) . ? C42 C43 1.499(6) . ? C43 C48 1.380(6) . ? C43 C44 1.381(6) . ? C44 C45 1.346(6) . ? C44 H44 0.9300 . ? C45 C46 1.420(6) . ? C45 H45 0.9300 . ? C46 C47 1.404(6) . ? C46 C49 1.478(6) . ? C47 C48 1.376(6) . ? C47 H47 0.9300 . ? C48 H48 0.9300 . ? C49 C50 1.390(6) . ? C49 C54 1.399(6) . ? C50 C51 1.369(6) . ? C50 H50 0.9300 . ? C51 C52 1.399(5) . ? C51 H51 0.9300 . ? C52 C53 1.385(6) . ? C52 C55 1.476(6) . ? C53 C54 1.367(6) . ? C53 H53 0.9300 . ? C54 H54 0.9300 . ? C55 C73 1.383(6) . ? C55 C56 1.401(5) . ? C56 C57 1.381(5) . ? C56 H56 0.9300 . ? C57 C65 1.374(5) . ? C57 C58 1.504(5) . ? C58 C59 1.389(6) . ? C58 C64 1.401(6) . ? C59 C60 1.369(6) . ? C59 H59 0.9300 . ? C60 C61 1.360(6) . ? C60 H60 0.9300 . ? C61 C63 1.427(6) . ? C61 C62 1.480(6) . ? C62 C79 1.376(7) 3_455 ? C62 C77 1.399(7) 3_455 ? C63 C64 1.386(6) . ? C63 H63 0.9300 . ? C64 H64 0.9300 . ? C65 C66 1.406(5) . ? C65 H65 0.9300 . ? C66 C73 1.399(5) . ? C66 C67 1.466(6) . ? C67 C72 1.386(6) . ? C67 C68 1.416(6) . ? C68 C69 1.353(6) . ? C68 H68 0.9300 . ? C69 C70 1.411(6) . ? C69 H69 0.9300 . ? C70 C71 1.384(6) . ? C70 C83 1.449(6) 1_455 ? C71 C72 1.375(6) . ? C71 H71 0.9300 . ? C72 H72 0.9300 . ? C73 H73 0.9300 . ? C74 C75 1.482(6) . ? C75 C76 1.384(7) . ? C75 C78 1.386(7) . ? C76 C77 1.359(6) . ? C76 H76 0.9300 . ? C77 C62 1.399(7) 3_545 ? C77 H77 0.9300 . ? C78 C79 1.390(7) . ? C78 H78 0.9300 . ? C79 C62 1.376(7) 3_545 ? C79 H79 0.9300 . ? C80 C85 1.367(6) . ? C80 C81 1.388(6) . ? C81 C82 1.372(6) . ? C81 H81 0.9300 . ? C82 C83 1.395(6) . ? C82 H82 0.9300 . ? C83 C84 1.407(6) . ? C83 C70 1.449(6) 1_655 ? C84 C85 1.368(7) . ? C84 H84 0.9300 . ? C85 H85 0.9300 . ? C86 C87 1.503(7) . ? C87 C92 1.333(9) . ? C87 C88 1.437(10) . ? C88 C89 1.396(9) . ? C88 H88 0.9300 . ? C89 C90 1.435(9) . ? C89 H89 0.9300 . ? C90 C91 1.327(9) . ? C90 C93 1.476(7) . ? C91 C92 1.418(8) . ? C91 H91 0.9300 . ? C92 H92 0.9300 . ? C93 C98 1.355(8) . ? C93 C94 1.401(7) . ? C94 C95 1.393(6) . ? C94 H94 0.9300 . ? C95 C96 1.375(7) . ? C95 H95 0.9300 . ? C96 C97 1.409(7) . ? C96 C99 1.478(6) . ? C97 C98 1.393(7) . ? C97 H97 0.9300 . ? C98 H98 0.9300 . ? C99 C100 1.390(6) . ? C99 C130 1.435(7) . ? C100 C101 1.391(6) . ? C100 H100 0.9300 . ? C101 C115 1.379(6) . ? C101 C102 1.508(6) . ? C102 C114 1.369(6) . ? C102 C103 1.383(6) . ? C103 C104 1.368(6) . ? C103 H103 0.9300 . ? C104 C105 1.410(6) . ? C104 H104 0.9300 . ? C105 C113 1.372(6) . ? C105 C106 1.478(6) . ? C106 C112 1.374(7) . ? C106 C107 1.393(7) . ? C107 C108 1.363(7) . ? C107 H107 0.9300 . ? C108 C109 1.401(8) . ? C108 H108 0.9300 . ? C109 C111 1.396(7) . ? C109 C110 1.502(8) . ? C111 C112 1.360(7) . ? C111 H111 0.9300 . ? C112 H112 0.9300 . ? C113 C114 1.381(6) . ? C113 H113 0.9300 . ? C114 H114 0.9300 . ? C115 C116 1.373(6) . ? C115 H115 0.9300 . ? C116 C130 1.392(6) . ? C116 C117 1.517(7) . ? C117 C129 1.373(6) . ? C117 C118 1.405(6) . ? C118 C119 1.363(7) . ? C118 H118 0.9300 . ? C119 C120 1.374(7) . ? C119 H119 0.9300 . ? C120 C128 1.389(7) . ? C120 C121 1.512(7) . ? C121 C122 1.368(7) . ? C121 C127 1.383(7) . ? C122 C123 1.405(8) . ? C122 H122 0.9300 . ? C123 C124 1.404(7) . ? C123 H123 0.9300 . ? C124 C126 1.377(7) . ? C124 C125 1.516(7) . ? C126 C127 1.349(8) . ? C126 H126 0.9300 . ? C127 H127 0.9300 . ? C128 C129 1.384(7) . ? C128 H128 0.9300 . ? C129 H129 0.9300 . ? C130 H130 0.9300 . ? C133 H133 0.9300 . ? C134 C135 1.587(14) . ? C134 H13E 0.9700 . ? C134 H13F 0.9700 . ? C135 H13G 0.9600 . ? C135 H13H 0.9600 . ? C135 H13I 0.9600 . ? C136 C137 1.507(10) . ? C136 H13J 0.9700 . ? C136 H13K 0.9700 . ? C137 H13L 0.9600 . ? C137 H13M 0.9600 . ? C137 H13N 0.9600 . ? C138 H138 0.9300 . ? C139 C140 1.486(10) . ? C139 H13O 0.9700 . ? C139 H13P 0.9700 . ? C140 H14A 0.9600 . ? C140 H14B 0.9600 . ? C140 H14C 0.9600 . ? C141 C142 1.514(14) . ? C141 H14D 0.9700 . ? C141 H14E 0.9700 . ? C142 H14F 0.9600 . ? C142 H14G 0.9600 . ? C142 H14H 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 O8 Zn1 O13 124.08(14) . . ? O8 Zn1 O1 112.77(13) . . ? O13 Zn1 O1 111.98(14) . . ? O8 Zn1 O11 100.68(13) . . ? O13 Zn1 O11 102.77(14) . . ? O1 Zn1 O11 100.03(14) . . ? O8 Zn1 O2 86.00(15) . . ? O13 Zn1 O2 90.19(15) . . ? O1 Zn1 O2 58.42(13) . . ? O11 Zn1 O2 158.11(12) . . ? O8 Zn1 C1 100.62(15) . . ? O13 Zn1 C1 102.62(15) . . ? O1 Zn1 C1 28.88(16) . . ? O11 Zn1 C1 128.83(17) . . ? O2 Zn1 C1 29.53(15) . . ? O6 Zn2 O7 122.05(14) . . ? O6 Zn2 O4 111.58(13) . . ? O7 Zn2 O4 111.07(13) . . ? O6 Zn2 O5 104.61(14) . . ? O7 Zn2 O5 102.92(13) . . ? O4 Zn2 O5 101.94(13) . . ? O10 Zn3 O12 126.29(17) . . ? O10 Zn3 O9 106.53(16) . . ? O12 Zn3 O9 103.78(19) . . ? O10 Zn3 O14 107.87(16) . . ? O12 Zn3 O14 107.30(17) . . ? O9 Zn3 O14 102.65(15) . . ? O21 Zn4 O15 134.1(3) 3_455 . ? O21 Zn4 O23 109.80(19) 3_455 3 ? O15 Zn4 O23 108.0(2) . 3 ? O21 Zn4 O24 101.7(2) 3_455 . ? O15 Zn4 O24 97.6(2) . . ? O23 Zn4 O24 98.44(17) 3 . ? O18 Zn5 O19 70.4(8) . . ? O18 Zn5 O17 73.0(5) . . ? O19 Zn5 O17 111.6(4) . . ? O18 Zn5 O20 109.3(5) . 3_455 ? O19 Zn5 O20 77.7(4) . 3_455 ? O17 Zn5 O20 170.4(2) . 3_455 ? O18 Zn5 O16 117.5(4) . . ? O19 Zn5 O16 75.5(6) . . ? O17 Zn5 O16 73.3(3) . . ? O20 Zn5 O16 112.5(3) 3_455 . ? O18 Zn5 O22 104.8(4) . 3 ? O19 Zn5 O22 175.0(7) . 3 ? O17 Zn5 O22 64.83(17) . 3 ? O20 Zn5 O22 105.7(2) 3_455 3 ? O16 Zn5 O22 106.1(3) . 3 ? C136 N1 C133 122.1(10) . . ? C136 N1 C134 119.0(9) . . ? C133 N1 C134 118.9(10) . . ? C141 N2 C138 120.2(11) . . ? C141 N2 C139 123.0(10) . . ? C138 N2 C139 116.6(11) . . ? C1 O1 Zn1 100.3(3) . . ? C1 O2 Zn1 78.1(3) . . ? C12 O4 Zn2 105.1(3) . . ? C13 O5 Zn2 127.2(3) . . ? C38 O6 Zn2 133.7(3) . . ? C13 O7 Zn2 135.0(3) 2_757 . ? C41 O8 Zn1 137.4(3) . . ? C41 O9 Zn3 125.9(3) . . ? C42 O10 Zn3 132.2(3) . . ? C42 O11 Zn1 133.5(3) . . ? C74 O12 Zn3 135.5(3) . . ? C74 O13 Zn1 130.2(3) . . ? C86 O15 Zn4 130.2(6) . . ? C86 O16 Zn5 135.6(6) . . ? C110 O20 Zn5 137.7(5) . 3_545 ? C110 O21 Zn4 118.9(5) . 3_545 ? C125 O22 Zn5 132.1(4) . 3_445 ? C125 O23 Zn4 127.5(4) . 3_445 ? O1 C1 O2 123.1(4) . . ? O1 C1 C2 119.0(5) . . ? O2 C1 C2 117.9(5) . . ? O1 C1 Zn1 50.8(2) . . ? O2 C1 Zn1 72.3(3) . . ? C2 C1 Zn1 169.7(4) . . ? C3 C2 C7 118.2(4) . . ? C3 C2 C1 122.2(5) . . ? C7 C2 C1 119.5(5) . . ? C2 C3 C4 121.4(5) . . ? C2 C3 H3 119.3 . . ? C4 C3 H3 119.3 . . ? C5 C4 C3 121.2(5) . . ? C5 C4 H4 119.4 . . ? C3 C4 H4 119.4 . . ? C6 C5 C4 117.0(5) . . ? C6 C5 C8 119.5(5) . . ? C4 C5 C8 123.4(5) . . ? C5 C6 C7 122.3(5) . . ? C5 C6 H6 118.8 . . ? C7 C6 H6 118.8 . . ? C2 C7 C6 119.7(5) . . ? C2 C7 H7 120.2 . . ? C6 C7 H7 120.2 . . ? C9 C8 C40 117.7(5) . . ? C9 C8 C5 122.3(5) . . ? C40 C8 C5 120.0(5) . . ? C8 C9 C10 120.7(5) . . ? C8 C9 H9 119.6 . . ? C10 C9 H9 119.6 . . ? C9 C10 C11 122.5(5) . . ? C9 C10 H10 118.8 . . ? C11 C10 H10 118.8 . . ? C39 C11 C10 116.8(4) . . ? C39 C11 C12 119.9(4) . . ? C10 C11 C12 123.3(4) . . ? O3 C12 O4 121.9(5) . . ? O3 C12 C11 120.6(5) . . ? O4 C12 C11 117.5(4) . . ? O5 C13 O7 126.2(4) . 2_757 ? O5 C13 C14 117.1(3) . . ? O7 C13 C14 116.6(4) 2_757 . ? C19 C14 C15 118.0(4) . . ? C19 C14 C13 122.0(4) . . ? C15 C14 C13 120.1(4) . . ? C16 C15 C14 120.4(4) . . ? C16 C15 H15 119.8 . . ? C14 C15 H15 119.8 . . ? C15 C16 C17 122.0(4) . . ? C15 C16 H16 119.0 . . ? C17 C16 H16 119.0 . . ? C16 C17 C18 116.1(4) . . ? C16 C17 C20 123.3(4) . . ? C18 C17 C20 120.6(4) . . ? C19 C18 C17 121.2(4) . . ? C19 C18 H18 119.4 . . ? C17 C18 H18 119.4 . . ? C18 C19 C14 122.3(4) . . ? C18 C19 H19 118.9 . . ? C14 C19 H19 118.9 . . ? C25 C20 C21 117.1(4) . . ? C25 C20 C17 121.5(4) . . ? C21 C20 C17 121.4(4) . . ? C22 C21 C20 121.4(4) . . ? C22 C21 H21 119.3 . . ? C20 C21 H21 119.3 . . ? C21 C22 C23 121.1(4) . . ? C21 C22 H22 119.4 . . ? C23 C22 H22 119.4 . . ? C24 C23 C22 116.6(4) . . ? C24 C23 C26 121.0(3) . . ? C22 C23 C26 122.3(3) . . ? C25 C24 C23 121.3(4) . . ? C25 C24 H24 119.4 . . ? C23 C24 H24 119.4 . . ? C24 C25 C20 122.4(4) . . ? C24 C25 H25 118.8 . . ? C20 C25 H25 118.8 . . ? C37 C26 C27 119.1(4) . . ? C37 C26 C23 121.4(3) . . ? C27 C26 C23 119.4(3) . . ? C26 C27 C28 119.9(4) . . ? C26 C27 H27 120.0 . . ? C28 C27 H27 120.0 . . ? C27 C28 C27 119.5(5) 2_857 . ? C27 C28 C29 120.3(2) 2_857 . ? C27 C28 C29 120.3(2) . . ? C30 C29 C30 117.8(5) . 2_857 ? C30 C29 C28 121.1(2) . . ? C30 C29 C28 121.1(2) 2_857 . ? C29 C30 C31 121.2(4) . . ? C29 C30 H30 119.4 . . ? C31 C30 H30 119.4 . . ? C30 C31 C32 121.5(4) . . ? C30 C31 H31 119.3 . . ? C32 C31 H31 119.3 . . ? C31 C32 C31 116.8(5) . 2_857 ? C31 C32 C33 121.6(3) . . ? C31 C32 C33 121.6(3) 2_857 . ? C34 C33 C34 115.5(6) . 2_857 ? C34 C33 C32 122.3(3) . . ? C34 C33 C32 122.3(3) 2_857 . ? C35 C34 C33 122.0(5) . . ? C35 C34 H34 119.0 . . ? C33 C34 H34 119.0 . . ? C34 C35 C36 122.0(5) . . ? C34 C35 H35 119.0 . . ? C36 C35 H35 119.0 . . ? C35 C36 C35 116.4(6) . 2_857 ? C35 C36 C38 121.8(3) . 3 ? C35 C36 C38 121.8(3) 2_857 3 ? C26 C37 C26 122.4(5) 2_857 . ? C26 C37 H37 118.8 2_857 . ? C26 C37 H37 118.8 . . ? O6 C38 O6 127.4(5) 2_757 . ? O6 C38 C36 116.3(3) 2_757 3_445 ? O6 C38 C36 116.3(3) . 3_445 ? C40 C39 C11 122.3(5) . . ? C40 C39 H39 118.8 . . ? C11 C39 H39 118.8 . . ? C39 C40 C8 120.0(5) . . ? C39 C40 H40 120.0 . . ? C8 C40 H40 120.0 . . ? O9 C41 O8 125.5(4) . . ? O9 C41 C80 116.5(4) . . ? O8 C41 C80 118.0(4) . . ? O11 C42 O10 124.6(4) . . ? O11 C42 C43 118.3(4) . . ? O10 C42 C43 117.0(4) . . ? C48 C43 C44 118.7(4) . . ? C48 C43 C42 120.8(4) . . ? C44 C43 C42 120.5(4) . . ? C45 C44 C43 121.1(4) . . ? C45 C44 H44 119.4 . . ? C43 C44 H44 119.4 . . ? C44 C45 C46 122.2(4) . . ? C44 C45 H45 118.9 . . ? C46 C45 H45 118.9 . . ? C47 C46 C45 115.7(4) . . ? C47 C46 C49 123.0(4) . . ? C45 C46 C49 121.3(4) . . ? C48 C47 C46 121.5(4) . . ? C48 C47 H47 119.3 . . ? C46 C47 H47 119.3 . . ? C47 C48 C43 120.7(4) . . ? C47 C48 H48 119.6 . . ? C43 C48 H48 119.6 . . ? C50 C49 C54 117.2(4) . . ? C50 C49 C46 121.3(4) . . ? C54 C49 C46 121.5(4) . . ? C51 C50 C49 121.7(4) . . ? C51 C50 H50 119.2 . . ? C49 C50 H50 119.2 . . ? C50 C51 C52 121.0(4) . . ? C50 C51 H51 119.5 . . ? C52 C51 H51 119.5 . . ? C53 C52 C51 117.1(4) . . ? C53 C52 C55 122.1(3) . . ? C51 C52 C55 120.8(4) . . ? C54 C53 C52 122.0(4) . . ? C54 C53 H53 119.0 . . ? C52 C53 H53 119.0 . . ? C53 C54 C49 121.0(4) . . ? C53 C54 H54 119.5 . . ? C49 C54 H54 119.5 . . ? C73 C55 C56 118.3(4) . . ? C73 C55 C52 120.9(3) . . ? C56 C55 C52 120.8(3) . . ? C57 C56 C55 120.5(4) . . ? C57 C56 H56 119.7 . . ? C55 C56 H56 119.7 . . ? C65 C57 C56 120.3(3) . . ? C65 C57 C58 119.6(3) . . ? C56 C57 C58 120.1(3) . . ? C59 C58 C64 117.8(4) . . ? C59 C58 C57 121.0(3) . . ? C64 C58 C57 121.1(3) . . ? C60 C59 C58 120.6(4) . . ? C60 C59 H59 119.7 . . ? C58 C59 H59 119.7 . . ? C61 C60 C59 123.3(4) . . ? C61 C60 H60 118.4 . . ? C59 C60 H60 118.4 . . ? C60 C61 C63 117.2(4) . . ? C60 C61 C62 123.2(4) . . ? C63 C61 C62 119.6(4) . . ? C79 C62 C77 117.5(4) 3_455 3_455 ? C79 C62 C61 121.6(4) 3_455 . ? C77 C62 C61 120.9(4) 3_455 . ? C64 C63 C61 119.9(4) . . ? C64 C63 H63 120.1 . . ? C61 C63 H63 120.1 . . ? C63 C64 C58 121.2(4) . . ? C63 C64 H64 119.4 . . ? C58 C64 H64 119.4 . . ? C57 C65 C66 121.1(4) . . ? C57 C65 H65 119.4 . . ? C66 C65 H65 119.4 . . ? C73 C66 C65 117.3(3) . . ? C73 C66 C67 122.1(3) . . ? C65 C66 C67 120.6(3) . . ? C72 C67 C68 116.4(4) . . ? C72 C67 C66 122.6(3) . . ? C68 C67 C66 121.0(3) . . ? C69 C68 C67 121.2(4) . . ? C69 C68 H68 119.4 . . ? C67 C68 H68 119.4 . . ? C68 C69 C70 122.7(4) . . ? C68 C69 H69 118.6 . . ? C70 C69 H69 118.6 . . ? C71 C70 C69 115.3(4) . . ? C71 C70 C83 123.7(4) . 1_455 ? C69 C70 C83 121.0(4) . 1_455 ? C72 C71 C70 122.8(4) . . ? C72 C71 H71 118.6 . . ? C70 C71 H71 118.6 . . ? C71 C72 C67 121.6(4) . . ? C71 C72 H72 119.2 . . ? C67 C72 H72 119.2 . . ? C55 C73 C66 122.4(3) . . ? C55 C73 H73 118.8 . . ? C66 C73 H73 118.8 . . ? O12 C74 O13 124.9(4) . . ? O12 C74 C75 117.7(5) . . ? O13 C74 C75 117.4(5) . . ? C76 C75 C78 117.6(4) . . ? C76 C75 C74 122.5(4) . . ? C78 C75 C74 119.9(4) . . ? C77 C76 C75 121.3(5) . . ? C77 C76 H76 119.3 . . ? C75 C76 H76 119.3 . . ? C76 C77 C62 121.6(5) . 3_545 ? C76 C77 H77 119.2 . . ? C62 C77 H77 119.2 3_545 . ? C75 C78 C79 121.2(5) . . ? C75 C78 H78 119.4 . . ? C79 C78 H78 119.4 . . ? C62 C79 C78 120.7(5) 3_545 . ? C62 C79 H79 119.6 3_545 . ? C78 C79 H79 119.6 . . ? C85 C80 C81 118.5(4) . . ? C85 C80 C41 120.6(4) . . ? C81 C80 C41 120.8(4) . . ? C82 C81 C80 120.5(4) . . ? C82 C81 H81 119.7 . . ? C80 C81 H81 119.7 . . ? C81 C82 C83 122.1(4) . . ? C81 C82 H82 118.9 . . ? C83 C82 H82 118.9 . . ? C82 C83 C84 115.9(4) . . ? C82 C83 C70 122.9(4) . 1_655 ? C84 C83 C70 121.3(4) . 1_655 ? C85 C84 C83 121.7(4) . . ? C85 C84 H84 119.1 . . ? C83 C84 H84 119.1 . . ? C80 C85 C84 121.3(4) . . ? C80 C85 H85 119.3 . . ? C84 C85 H85 119.3 . . ? O15 C86 O16 124.3(6) . . ? O15 C86 C87 120.0(8) . . ? O16 C86 C87 114.9(8) . . ? C92 C87 C88 118.8(5) . . ? C92 C87 C86 121.4(7) . . ? C88 C87 C86 119.8(7) . . ? C89 C88 C87 119.2(7) . . ? C89 C88 H88 120.4 . . ? C87 C88 H88 120.4 . . ? C88 C89 C90 119.9(7) . . ? C88 C89 H89 120.0 . . ? C90 C89 H89 120.0 . . ? C91 C90 C89 118.7(6) . . ? C91 C90 C93 122.2(6) . . ? C89 C90 C93 119.1(6) . . ? C90 C91 C92 121.6(7) . . ? C90 C91 H91 119.2 . . ? C92 C91 H91 119.2 . . ? C87 C92 C91 121.7(7) . . ? C87 C92 H92 119.2 . . ? C91 C92 H92 119.2 . . ? C98 C93 C94 117.1(5) . . ? C98 C93 C90 121.0(5) . . ? C94 C93 C90 121.8(5) . . ? C95 C94 C93 121.4(5) . . ? C95 C94 H94 119.3 . . ? C93 C94 H94 119.3 . . ? C96 C95 C94 120.8(4) . . ? C96 C95 H95 119.6 . . ? C94 C95 H95 119.6 . . ? C95 C96 C97 117.9(4) . . ? C95 C96 C99 120.5(4) . . ? C97 C96 C99 121.7(4) . . ? C98 C97 C96 119.8(5) . . ? C98 C97 H97 120.1 . . ? C96 C97 H97 120.1 . . ? C93 C98 C97 122.8(5) . . ? C93 C98 H98 118.6 . . ? C97 C98 H98 118.6 . . ? C100 C99 C130 119.0(4) . . ? C100 C99 C96 121.1(4) . . ? C130 C99 C96 119.8(4) . . ? C99 C100 C101 121.2(4) . . ? C99 C100 H100 119.4 . . ? C101 C100 H100 119.4 . . ? C115 C101 C100 118.7(4) . . ? C115 C101 C102 121.9(4) . . ? C100 C101 C102 119.3(4) . . ? C114 C102 C103 118.4(4) . . ? C114 C102 C101 120.2(4) . . ? C103 C102 C101 121.5(4) . . ? C104 C103 C102 120.9(4) . . ? C104 C103 H103 119.6 . . ? C102 C103 H103 119.6 . . ? C103 C104 C105 121.4(4) . . ? C103 C104 H104 119.3 . . ? C105 C104 H104 119.3 . . ? C113 C105 C104 116.3(4) . . ? C113 C105 C106 122.0(4) . . ? C104 C105 C106 121.7(4) . . ? C112 C106 C107 116.3(5) . . ? C112 C106 C105 121.9(4) . . ? C107 C106 C105 121.8(4) . . ? C108 C107 C106 123.2(5) . . ? C108 C107 H107 118.4 . . ? C106 C107 H107 118.4 . . ? C107 C108 C109 118.8(5) . . ? C107 C108 H108 120.6 . . ? C109 C108 H108 120.6 . . ? C111 C109 C108 118.9(5) . . ? C111 C109 C110 121.0(6) . . ? C108 C109 C110 120.1(6) . . ? O21 C110 O20 126.0(6) . . ? O21 C110 C109 121.0(7) . . ? O20 C110 C109 113.0(7) . . ? C112 C111 C109 119.8(5) . . ? C112 C111 H111 120.1 . . ? C109 C111 H111 120.1 . . ? C111 C112 C106 122.9(5) . . ? C111 C112 H112 118.6 . . ? C106 C112 H112 118.6 . . ? C105 C113 C114 122.3(4) . . ? C105 C113 H113 118.9 . . ? C114 C113 H113 118.9 . . ? C102 C114 C113 120.7(4) . . ? C102 C114 H114 119.6 . . ? C113 C114 H114 119.6 . . ? C116 C115 C101 122.1(4) . . ? C116 C115 H115 118.9 . . ? C101 C115 H115 118.9 . . ? C115 C116 C130 120.2(4) . . ? C115 C116 C117 121.5(4) . . ? C130 C116 C117 118.2(4) . . ? C129 C117 C118 117.0(4) . . ? C129 C117 C116 123.3(4) . . ? C118 C117 C116 119.7(4) . . ? C119 C118 C117 120.8(4) . . ? C119 C118 H118 119.6 . . ? C117 C118 H118 119.6 . . ? C118 C119 C120 121.7(5) . . ? C118 C119 H119 119.1 . . ? C120 C119 H119 119.1 . . ? C119 C120 C128 118.4(5) . . ? C119 C120 C121 120.8(4) . . ? C128 C120 C121 120.8(4) . . ? C122 C121 C127 117.2(5) . . ? C122 C121 C120 122.9(5) . . ? C127 C121 C120 119.9(5) . . ? C121 C122 C123 122.0(5) . . ? C121 C122 H122 119.0 . . ? C123 C122 H122 119.0 . . ? C124 C123 C122 118.4(5) . . ? C124 C123 H123 120.8 . . ? C122 C123 H123 120.8 . . ? C126 C124 C123 119.0(5) . . ? C126 C124 C125 120.1(5) . . ? C123 C124 C125 120.9(5) . . ? O23 C125 O22 126.2(5) . . ? O23 C125 C124 114.9(5) . . ? O22 C125 C124 118.8(5) . . ? C127 C126 C124 120.6(5) . . ? C127 C126 H126 119.7 . . ? C124 C126 H126 119.7 . . ? C126 C127 C121 122.8(5) . . ? C126 C127 H127 118.6 . . ? C121 C127 H127 118.6 . . ? C129 C128 C120 119.7(4) . . ? C129 C128 H128 120.2 . . ? C120 C128 H128 120.2 . . ? C117 C129 C128 122.3(4) . . ? C117 C129 H129 118.9 . . ? C128 C129 H129 118.9 . . ? C116 C130 C99 118.7(4) . . ? C116 C130 H130 120.6 . . ? C99 C130 H130 120.6 . . ? O25 C133 N1 122.5(13) . . ? O25 C133 H133 118.7 . . ? N1 C133 H133 118.7 . . ? N1 C134 C135 113.3(8) . . ? N1 C134 H13E 108.9 . . ? C135 C134 H13E 108.9 . . ? N1 C134 H13F 108.9 . . ? C135 C134 H13F 108.9 . . ? H13E C134 H13F 107.7 . . ? C134 C135 H13G 109.5 . . ? C134 C135 H13H 109.5 . . ? H13G C135 H13H 109.5 . . ? C134 C135 H13I 109.5 . . ? H13G C135 H13I 109.5 . . ? H13H C135 H13I 109.5 . . ? N1 C136 C137 116.3(8) . . ? N1 C136 H13J 108.2 . . ? C137 C136 H13J 108.2 . . ? N1 C136 H13K 108.2 . . ? C137 C136 H13K 108.2 . . ? H13J C136 H13K 107.4 . . ? C136 C137 H13L 109.5 . . ? C136 C137 H13M 109.5 . . ? H13L C137 H13M 109.5 . . ? C136 C137 H13N 109.5 . . ? H13L C137 H13N 109.5 . . ? H13M C137 H13N 109.5 . . ? O26 C138 N2 128(2) . . ? O26 C138 H138 115.9 . . ? N2 C138 H138 115.9 . . ? N2 C139 C140 114.1(8) . . ? N2 C139 H13O 108.7 . . ? C140 C139 H13O 108.7 . . ? N2 C139 H13P 108.7 . . ? C140 C139 H13P 108.7 . . ? H13O C139 H13P 107.6 . . ? C139 C140 H14A 109.5 . . ? C139 C140 H14B 109.5 . . ? H14A C140 H14B 109.5 . . ? C139 C140 H14C 109.5 . . ? H14A C140 H14C 109.5 . . ? H14B C140 H14C 109.5 . . ? N2 C141 C142 112.5(10) . . ? N2 C141 H14D 109.1 . . ? C142 C141 H14D 109.1 . . ? N2 C141 H14E 109.1 . . ? C142 C141 H14E 109.1 . . ? H14D C141 H14E 107.8 . . ? C141 C142 H14F 109.5 . . ? C141 C142 H14G 109.5 . . ? H14F C142 H14G 109.5 . . ? C141 C142 H14H 109.5 . . ? H14F C142 H14H 109.5 . . ? H14G C142 H14H 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O8 Zn1 O1 C1 -69.7(3) . . . . ? O13 Zn1 O1 C1 75.9(3) . . . . ? O11 Zn1 O1 C1 -175.9(3) . . . . ? O2 Zn1 O1 C1 0.0(3) . . . . ? O8 Zn1 O2 C1 119.9(3) . . . . ? O13 Zn1 O2 C1 -115.9(3) . . . . ? O1 Zn1 O2 C1 0.0(3) . . . . ? O11 Zn1 O2 C1 11.0(6) . . . . ? O6 Zn2 O4 C12 76.7(3) . . . . ? O7 Zn2 O4 C12 -63.1(3) . . . . ? O5 Zn2 O4 C12 -172.2(3) . . . . ? O6 Zn2 O5 C13 -87.3(3) . . . . ? O7 Zn2 O5 C13 41.2(3) . . . . ? O4 Zn2 O5 C13 156.4(3) . . . . ? O7 Zn2 O6 C38 -41.3(4) . . . . ? O4 Zn2 O6 C38 -176.0(3) . . . . ? O5 Zn2 O6 C38 74.5(4) . . . . ? O6 Zn2 O7 C13 19.7(5) . . . 2_757 ? O4 Zn2 O7 C13 154.6(4) . . . 2_757 ? O5 Zn2 O7 C13 -97.0(4) . . . 2_757 ? O13 Zn1 O8 C41 22.5(5) . . . . ? O1 Zn1 O8 C41 163.2(4) . . . . ? O11 Zn1 O8 C41 -91.0(5) . . . . ? O2 Zn1 O8 C41 110.0(5) . . . . ? C1 Zn1 O8 C41 135.8(5) . . . . ? O10 Zn3 O9 C41 55.1(4) . . . . ? O12 Zn3 O9 C41 -80.0(4) . . . . ? O14 Zn3 O9 C41 168.3(3) . . . . ? O12 Zn3 O10 C42 31.3(6) . . . . ? O9 Zn3 O10 C42 -90.4(5) . . . . ? O14 Zn3 O10 C42 160.0(4) . . . . ? O8 Zn1 O11 C42 44.9(4) . . . . ? O13 Zn1 O11 C42 -84.0(4) . . . . ? O1 Zn1 O11 C42 160.6(4) . . . . ? O2 Zn1 O11 C42 151.1(4) . . . . ? C1 Zn1 O11 C42 158.0(4) . . . . ? O10 Zn3 O12 C74 -27.8(7) . . . . ? O9 Zn3 O12 C74 95.1(6) . . . . ? O14 Zn3 O12 C74 -156.7(6) . . . . ? O8 Zn1 O13 C74 -32.2(5) . . . . ? O1 Zn1 O13 C74 -173.2(4) . . . . ? O11 Zn1 O13 C74 80.3(4) . . . . ? O2 Zn1 O13 C74 -117.4(4) . . . . ? C1 Zn1 O13 C74 -144.5(4) . . . . ? O21 Zn4 O15 C86 -77.3(9) 3_455 . . . ? O23 Zn4 O15 C86 66.7(9) 3 . . . ? O24 Zn4 O15 C86 168.2(8) . . . . ? O18 Zn5 O16 C86 165.8(10) . . . . ? O19 Zn5 O16 C86 107.4(11) . . . . ? O17 Zn5 O16 C86 -134.2(10) . . . . ? O20 Zn5 O16 C86 37.6(10) 3_455 . . . ? O22 Zn5 O16 C86 -77.5(10) 3 . . . ? Zn1 O1 C1 O2 0.0(6) . . . . ? Zn1 O1 C1 C2 179.0(4) . . . . ? Zn1 O2 C1 O1 0.0(4) . . . . ? Zn1 O2 C1 C2 -179.0(4) . . . . ? O8 Zn1 C1 O1 118.4(3) . . . . ? O13 Zn1 C1 O1 -112.8(3) . . . . ? O11 Zn1 C1 O1 5.2(3) . . . . ? O2 Zn1 C1 O1 -180.0(5) . . . . ? O8 Zn1 C1 O2 -61.6(3) . . . . ? O13 Zn1 C1 O2 67.1(3) . . . . ? O1 Zn1 C1 O2 180.0(5) . . . . ? O11 Zn1 C1 O2 -174.8(3) . . . . ? O8 Zn1 C1 C2 113.6(19) . . . . ? O13 Zn1 C1 C2 -117.6(19) . . . . ? O1 Zn1 C1 C2 -4.8(18) . . . . ? O11 Zn1 C1 C2 0(2) . . . . ? O2 Zn1 C1 C2 175(2) . . . . ? O1 C1 C2 C3 -1.2(7) . . . . ? O2 C1 C2 C3 177.9(5) . . . . ? Zn1 C1 C2 C3 3(2) . . . . ? O1 C1 C2 C7 175.9(5) . . . . ? O2 C1 C2 C7 -5.0(7) . . . . ? C7 C2 C3 C4 1.0(9) . . . . ? C1 C2 C3 C4 178.1(5) . . . . ? C2 C3 C4 C5 2.6(9) . . . . ? C3 C4 C5 C6 -3.7(9) . . . . ? C3 C4 C5 C8 -178.9(5) . . . . ? C4 C5 C6 C7 1.5(9) . . . . ? C8 C5 C6 C7 176.9(6) . . . . ? C3 C2 C7 C6 -3.1(9) . . . . ? C1 C2 C7 C6 179.7(5) . . . . ? C5 C6 C7 C2 1.9(10) . . . . ? C6 C5 C8 C9 49.0(8) . . . . ? C4 C5 C8 C9 -136.0(7) . . . . ? C6 C5 C8 C40 -132.2(7) . . . . ? C4 C5 C8 C40 42.8(8) . . . . ? C40 C8 C9 C10 0.8(9) . . . . ? C5 C8 C9 C10 179.7(5) . . . . ? C8 C9 C10 C11 0.8(9) . . . . ? C9 C10 C11 C39 -1.5(8) . . . . ? C9 C10 C11 C12 177.3(5) . . . . ? Zn2 O4 C12 O3 -3.7(6) . . . . ? Zn2 O4 C12 C11 176.9(3) . . . . ? C39 C11 C12 O3 -5.1(8) . . . . ? C10 C11 C12 O3 176.1(6) . . . . ? C39 C11 C12 O4 174.4(5) . . . . ? C10 C11 C12 O4 -4.4(7) . . . . ? Zn2 O5 C13 O7 11.3(6) . . . 2_757 ? Zn2 O5 C13 C14 -168.4(3) . . . . ? O5 C13 C14 C19 -4.3(6) . . . . ? O7 C13 C14 C19 176.0(4) 2_757 . . . ? O5 C13 C14 C15 176.8(4) . . . . ? O7 C13 C14 C15 -2.9(6) 2_757 . . . ? C19 C14 C15 C16 0.9(8) . . . . ? C13 C14 C15 C16 179.8(5) . . . . ? C14 C15 C16 C17 -1.3(9) . . . . ? C15 C16 C17 C18 -0.2(8) . . . . ? C15 C16 C17 C20 -178.9(5) . . . . ? C16 C17 C18 C19 2.2(8) . . . . ? C20 C17 C18 C19 -179.1(5) . . . . ? C17 C18 C19 C14 -2.7(8) . . . . ? C15 C14 C19 C18 1.1(8) . . . . ? C13 C14 C19 C18 -177.8(5) . . . . ? C16 C17 C20 C25 147.7(5) . . . . ? C18 C17 C20 C25 -30.9(7) . . . . ? C16 C17 C20 C21 -33.2(7) . . . . ? C18 C17 C20 C21 148.2(5) . . . . ? C25 C20 C21 C22 0.4(8) . . . . ? C17 C20 C21 C22 -178.7(5) . . . . ? C20 C21 C22 C23 -0.3(8) . . . . ? C21 C22 C23 C24 0.5(7) . . . . ? C21 C22 C23 C26 178.5(4) . . . . ? C22 C23 C24 C25 -0.8(7) . . . . ? C26 C23 C24 C25 -178.8(5) . . . . ? C23 C24 C25 C20 1.0(9) . . . . ? C21 C20 C25 C24 -0.8(8) . . . . ? C17 C20 C25 C24 178.4(5) . . . . ? C24 C23 C26 C37 -37.1(6) . . . . ? C22 C23 C26 C37 145.0(4) . . . . ? C24 C23 C26 C27 141.6(4) . . . . ? C22 C23 C26 C27 -36.4(6) . . . . ? C37 C26 C27 C28 0.6(5) . . . . ? C23 C26 C27 C28 -178.1(3) . . . . ? C26 C27 C28 C27 -0.3(3) . . . 2_857 ? C26 C27 C28 C29 179.7(3) . . . . ? C27 C28 C29 C30 42.6(3) 2_857 . . . ? C27 C28 C29 C30 -137.4(3) . . . . ? C27 C28 C29 C30 -137.4(3) 2_857 . . 2_857 ? C27 C28 C29 C30 42.6(3) . . . 2_857 ? C30 C29 C30 C31 0.8(4) 2_857 . . . ? C28 C29 C30 C31 -179.2(4) . . . . ? C29 C30 C31 C32 -1.6(8) . . . . ? C30 C31 C32 C31 0.8(4) . . . 2_857 ? C30 C31 C32 C33 -179.2(4) . . . . ? C31 C32 C33 C34 36.0(4) . . . . ? C31 C32 C33 C34 -144.0(4) 2_857 . . . ? C31 C32 C33 C34 -144.0(4) . . . 2_857 ? C31 C32 C33 C34 36.0(4) 2_857 . . 2_857 ? C34 C33 C34 C35 1.1(5) 2_857 . . . ? C32 C33 C34 C35 -178.9(5) . . . . ? C33 C34 C35 C36 -2.2(9) . . . . ? C34 C35 C36 C35 1.1(5) . . . 2_857 ? C34 C35 C36 C38 -178.9(5) . . . 3 ? C27 C26 C37 C26 -0.3(3) . . . 2_857 ? C23 C26 C37 C26 178.4(4) . . . 2_857 ? Zn2 O6 C38 O6 -5.6(2) . . . 2_757 ? Zn2 O6 C38 C36 174.4(2) . . . 3_445 ? C10 C11 C39 C40 0.4(9) . . . . ? C12 C11 C39 C40 -178.4(5) . . . . ? C11 C39 C40 C8 1.2(9) . . . . ? C9 C8 C40 C39 -1.8(9) . . . . ? C5 C8 C40 C39 179.3(5) . . . . ? Zn3 O9 C41 O8 3.4(6) . . . . ? Zn3 O9 C41 C80 -176.6(3) . . . . ? Zn1 O8 C41 O9 27.1(7) . . . . ? Zn1 O8 C41 C80 -152.8(3) . . . . ? Zn1 O11 C42 O10 11.3(7) . . . . ? Zn1 O11 C42 C43 -166.5(3) . . . . ? Zn3 O10 C42 O11 15.7(7) . . . . ? Zn3 O10 C42 C43 -166.4(3) . . . . ? O11 C42 C43 C48 176.1(4) . . . . ? O10 C42 C43 C48 -1.9(6) . . . . ? O11 C42 C43 C44 -4.2(6) . . . . ? O10 C42 C43 C44 177.9(5) . . . . ? C48 C43 C44 C45 0.5(8) . . . . ? C42 C43 C44 C45 -179.2(5) . . . . ? C43 C44 C45 C46 -1.8(9) . . . . ? C44 C45 C46 C47 0.4(8) . . . . ? C44 C45 C46 C49 -178.2(5) . . . . ? C45 C46 C47 C48 2.3(8) . . . . ? C49 C46 C47 C48 -179.2(5) . . . . ? C46 C47 C48 C43 -3.6(8) . . . . ? C44 C43 C48 C47 2.1(8) . . . . ? C42 C43 C48 C47 -178.1(4) . . . . ? C47 C46 C49 C50 145.2(5) . . . . ? C45 C46 C49 C50 -36.3(7) . . . . ? C47 C46 C49 C54 -36.2(7) . . . . ? C45 C46 C49 C54 142.3(5) . . . . ? C54 C49 C50 C51 -0.3(8) . . . . ? C46 C49 C50 C51 178.3(5) . . . . ? C49 C50 C51 C52 -0.9(8) . . . . ? C50 C51 C52 C53 1.1(7) . . . . ? C50 C51 C52 C55 -178.5(4) . . . . ? C51 C52 C53 C54 -0.2(7) . . . . ? C55 C52 C53 C54 179.4(4) . . . . ? C52 C53 C54 C49 -1.0(7) . . . . ? C50 C49 C54 C53 1.2(7) . . . . ? C46 C49 C54 C53 -177.4(4) . . . . ? C53 C52 C55 C73 139.5(4) . . . . ? C51 C52 C55 C73 -40.9(6) . . . . ? C53 C52 C55 C56 -40.4(6) . . . . ? C51 C52 C55 C56 139.1(4) . . . . ? C73 C55 C56 C57 2.3(6) . . . . ? C52 C55 C56 C57 -177.8(4) . . . . ? C55 C56 C57 C65 -2.2(6) . . . . ? C55 C56 C57 C58 179.0(4) . . . . ? C65 C57 C58 C59 38.2(6) . . . . ? C56 C57 C58 C59 -143.0(4) . . . . ? C65 C57 C58 C64 -143.2(4) . . . . ? C56 C57 C58 C64 35.6(6) . . . . ? C64 C58 C59 C60 1.2(7) . . . . ? C57 C58 C59 C60 180.0(4) . . . . ? C58 C59 C60 C61 0.4(8) . . . . ? C59 C60 C61 C63 -2.3(8) . . . . ? C59 C60 C61 C62 179.4(5) . . . . ? C60 C61 C62 C79 -146.6(6) . . . 3_455 ? C63 C61 C62 C79 35.1(8) . . . 3_455 ? C60 C61 C62 C77 33.3(8) . . . 3_455 ? C63 C61 C62 C77 -145.0(6) . . . 3_455 ? C60 C61 C63 C64 2.6(8) . . . . ? C62 C61 C63 C64 -179.0(5) . . . . ? C61 C63 C64 C58 -1.1(9) . . . . ? C59 C58 C64 C63 -0.8(8) . . . . ? C57 C58 C64 C63 -179.6(5) . . . . ? C56 C57 C65 C66 1.4(6) . . . . ? C58 C57 C65 C66 -179.8(4) . . . . ? C57 C65 C66 C73 -0.8(6) . . . . ? C57 C65 C66 C67 -179.6(4) . . . . ? C73 C66 C67 C72 147.6(4) . . . . ? C65 C66 C67 C72 -33.6(6) . . . . ? C73 C66 C67 C68 -34.4(6) . . . . ? C65 C66 C67 C68 144.4(4) . . . . ? C72 C67 C68 C69 -1.3(8) . . . . ? C66 C67 C68 C69 -179.4(5) . . . . ? C67 C68 C69 C70 1.0(9) . . . . ? C68 C69 C70 C71 -0.6(8) . . . . ? C68 C69 C70 C83 -179.9(5) . . . 1_455 ? C69 C70 C71 C72 0.5(7) . . . . ? C83 C70 C71 C72 179.7(5) 1_455 . . . ? C70 C71 C72 C67 -0.8(8) . . . . ? C68 C67 C72 C71 1.2(7) . . . . ? C66 C67 C72 C71 179.3(4) . . . . ? C56 C55 C73 C66 -1.7(6) . . . . ? C52 C55 C73 C66 178.4(4) . . . . ? C65 C66 C73 C55 0.9(6) . . . . ? C67 C66 C73 C55 179.7(4) . . . . ? Zn3 O12 C74 O13 -23.1(9) . . . . ? Zn3 O12 C74 C75 157.8(4) . . . . ? Zn1 O13 C74 O12 -6.3(8) . . . . ? Zn1 O13 C74 C75 172.8(3) . . . . ? O12 C74 C75 C76 -173.4(6) . . . . ? O13 C74 C75 C76 7.5(8) . . . . ? O12 C74 C75 C78 5.7(8) . . . . ? O13 C74 C75 C78 -173.5(5) . . . . ? C78 C75 C76 C77 -0.1(9) . . . . ? C74 C75 C76 C77 179.0(6) . . . . ? C75 C76 C77 C62 -1.7(10) . . . 3_545 ? C76 C75 C78 C79 2.0(10) . . . . ? C74 C75 C78 C79 -177.0(6) . . . . ? C75 C78 C79 C62 -2.3(11) . . . 3_545 ? O9 C41 C80 C85 -9.1(6) . . . . ? O8 C41 C80 C85 170.8(5) . . . . ? O9 C41 C80 C81 173.6(4) . . . . ? O8 C41 C80 C81 -6.5(6) . . . . ? C85 C80 C81 C82 -0.2(8) . . . . ? C41 C80 C81 C82 177.1(5) . . . . ? C80 C81 C82 C83 -1.0(9) . . . . ? C81 C82 C83 C84 1.4(8) . . . . ? C81 C82 C83 C70 -178.9(5) . . . 1_655 ? C82 C83 C84 C85 -0.7(9) . . . . ? C70 C83 C84 C85 179.6(5) 1_655 . . . ? C81 C80 C85 C84 1.0(8) . . . . ? C41 C80 C85 C84 -176.4(5) . . . . ? C83 C84 C85 C80 -0.5(10) . . . . ? Zn4 O15 C86 O16 0.6(14) . . . . ? Zn4 O15 C86 C87 170.3(5) . . . . ? Zn5 O16 C86 O15 14.8(15) . . . . ? Zn5 O16 C86 C87 -155.4(6) . . . . ? O15 C86 C87 C92 16.8(11) . . . . ? O16 C86 C87 C92 -172.6(8) . . . . ? O15 C86 C87 C88 -161.5(8) . . . . ? O16 C86 C87 C88 9.1(11) . . . . ? C92 C87 C88 C89 -0.2(13) . . . . ? C86 C87 C88 C89 178.1(8) . . . . ? C87 C88 C89 C90 -3.8(14) . . . . ? C88 C89 C90 C91 5.3(13) . . . . ? C88 C89 C90 C93 -174.7(8) . . . . ? C89 C90 C91 C92 -2.8(13) . . . . ? C93 C90 C91 C92 177.3(7) . . . . ? C88 C87 C92 C91 2.9(12) . . . . ? C86 C87 C92 C91 -175.4(7) . . . . ? C90 C91 C92 C87 -1.4(13) . . . . ? C91 C90 C93 C98 -137.9(8) . . . . ? C89 C90 C93 C98 42.2(11) . . . . ? C91 C90 C93 C94 39.9(11) . . . . ? C89 C90 C93 C94 -140.0(7) . . . . ? C98 C93 C94 C95 -2.2(11) . . . . ? C90 C93 C94 C95 179.9(6) . . . . ? C93 C94 C95 C96 4.8(10) . . . . ? C94 C95 C96 C97 -2.6(10) . . . . ? C94 C95 C96 C99 178.9(6) . . . . ? C95 C96 C97 C98 -1.8(11) . . . . ? C99 C96 C97 C98 176.6(7) . . . . ? C94 C93 C98 C97 -2.3(12) . . . . ? C90 C93 C98 C97 175.5(8) . . . . ? C96 C97 C98 C93 4.4(13) . . . . ? C95 C96 C99 C100 34.1(7) . . . . ? C97 C96 C99 C100 -144.3(6) . . . . ? C95 C96 C99 C130 -141.8(5) . . . . ? C97 C96 C99 C130 39.8(8) . . . . ? C130 C99 C100 C101 -1.0(6) . . . . ? C96 C99 C100 C101 -177.0(4) . . . . ? C99 C100 C101 C115 -0.5(6) . . . . ? C99 C100 C101 C102 176.6(4) . . . . ? C115 C101 C102 C114 144.9(5) . . . . ? C100 C101 C102 C114 -32.1(6) . . . . ? C115 C101 C102 C103 -36.3(6) . . . . ? C100 C101 C102 C103 146.8(4) . . . . ? C114 C102 C103 C104 -1.4(7) . . . . ? C101 C102 C103 C104 179.7(4) . . . . ? C102 C103 C104 C105 1.6(8) . . . . ? C103 C104 C105 C113 -1.3(7) . . . . ? C103 C104 C105 C106 178.4(5) . . . . ? C113 C105 C106 C112 144.8(5) . . . . ? C104 C105 C106 C112 -34.8(7) . . . . ? C113 C105 C106 C107 -34.4(8) . . . . ? C104 C105 C106 C107 146.0(5) . . . . ? C112 C106 C107 C108 -3.0(8) . . . . ? C105 C106 C107 C108 176.2(5) . . . . ? C106 C107 C108 C109 1.7(9) . . . . ? C107 C108 C109 C111 0.6(8) . . . . ? C107 C108 C109 C110 -178.1(5) . . . . ? Zn4 O21 C110 O20 8.0(10) 3_545 . . . ? Zn4 O21 C110 C109 -172.0(4) 3_545 . . . ? Zn5 O20 C110 O21 24.2(12) 3_545 . . . ? Zn5 O20 C110 C109 -155.8(5) 3_545 . . . ? C111 C109 C110 O21 174.5(6) . . . . ? C108 C109 C110 O21 -6.8(9) . . . . ? C111 C109 C110 O20 -5.5(8) . . . . ? C108 C109 C110 O20 173.2(6) . . . . ? C108 C109 C111 C112 -1.4(9) . . . . ? C110 C109 C111 C112 177.3(5) . . . . ? C109 C111 C112 C106 -0.1(9) . . . . ? C107 C106 C112 C111 2.2(8) . . . . ? C105 C106 C112 C111 -177.0(5) . . . . ? C104 C105 C113 C114 0.9(8) . . . . ? C106 C105 C113 C114 -178.7(5) . . . . ? C103 C102 C114 C113 1.1(7) . . . . ? C101 C102 C114 C113 180.0(5) . . . . ? C105 C113 C114 C102 -0.9(8) . . . . ? C100 C101 C115 C116 0.7(6) . . . . ? C102 C101 C115 C116 -176.3(4) . . . . ? C101 C115 C116 C130 0.6(7) . . . . ? C101 C115 C116 C117 177.1(4) . . . . ? C115 C116 C117 C129 149.0(5) . . . . ? C130 C116 C117 C129 -34.4(7) . . . . ? C115 C116 C117 C118 -30.2(6) . . . . ? C130 C116 C117 C118 146.4(4) . . . . ? C129 C117 C118 C119 -1.5(7) . . . . ? C116 C117 C118 C119 177.7(5) . . . . ? C117 C118 C119 C120 0.7(8) . . . . ? C118 C119 C120 C128 1.2(8) . . . . ? C118 C119 C120 C121 -179.0(5) . . . . ? C119 C120 C121 C122 144.4(5) . . . . ? C128 C120 C121 C122 -35.8(7) . . . . ? C119 C120 C121 C127 -35.0(7) . . . . ? C128 C120 C121 C127 144.8(6) . . . . ? C127 C121 C122 C123 2.1(9) . . . . ? C120 C121 C122 C123 -177.2(5) . . . . ? C121 C122 C123 C124 -1.3(9) . . . . ? C122 C123 C124 C126 0.3(9) . . . . ? C122 C123 C124 C125 177.2(5) . . . . ? Zn4 O23 C125 O22 6.8(8) 3_445 . . . ? Zn4 O23 C125 C124 -176.1(3) 3_445 . . . ? Zn5 O22 C125 O23 14.9(9) 3_445 . . . ? Zn5 O22 C125 C124 -162.1(4) 3_445 . . . ? C126 C124 C125 O23 -10.1(7) . . . . ? C123 C124 C125 O23 173.0(5) . . . . ? C126 C124 C125 O22 167.3(6) . . . . ? C123 C124 C125 O22 -9.6(8) . . . . ? C123 C124 C126 C127 -0.2(9) . . . . ? C125 C124 C126 C127 -177.2(6) . . . . ? C124 C126 C127 C121 1.2(10) . . . . ? C122 C121 C127 C126 -2.1(9) . . . . ? C120 C121 C127 C126 177.3(5) . . . . ? C119 C120 C128 C129 -2.2(8) . . . . ? C121 C120 C128 C129 178.0(5) . . . . ? C118 C117 C129 C128 0.5(8) . . . . ? C116 C117 C129 C128 -178.7(5) . . . . ? C120 C128 C129 C117 1.4(8) . . . . ? C115 C116 C130 C99 -2.1(6) . . . . ? C117 C116 C130 C99 -178.7(4) . . . . ? C100 C99 C130 C116 2.2(6) . . . . ? C96 C99 C130 C116 178.3(4) . . . . ? C136 N1 C133 O25 -178.2(13) . . . . ? C134 N1 C133 O25 2(2) . . . . ? C136 N1 C134 C135 70.3(13) . . . . ? C133 N1 C134 C135 -109.6(12) . . . . ? C133 N1 C136 C137 -119.4(11) . . . . ? C134 N1 C136 C137 60.6(12) . . . . ? C141 N2 C138 O26 5(2) . . . . ? C139 N2 C138 O26 -179.7(16) . . . . ? C141 N2 C139 C140 -66.7(12) . . . . ? C138 N2 C139 C140 117.9(10) . . . . ? C138 N2 C141 C142 106.4(13) . . . . ? C139 N2 C141 C142 -68.9(15) . . . . ? _diffrn_measured_fraction_theta_max 0.904 _diffrn_reflns_theta_full 30.60 _diffrn_measured_fraction_theta_full 0.904 _refine_diff_density_max 1.236 _refine_diff_density_min -1.797 _refine_diff_density_rms 0.097 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material 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 0.001 0.000 -0.001 12918 2745 ' ' 2 -0.002 0.500 0.246 12918 2745 ' ' _platon_squeeze_details ; ; # Attachment '7808_web_deposit_cif_file_4_VolodymyrBon_1319553644.DUT44.cif' data_DUT-44 _database_code_depnum_ccdc_archive 'CCDC 850717' #TrackingRef '7808_web_deposit_cif_file_4_VolodymyrBon_1319553644.DUT44.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C55 H49 Co2 N3 O12' _chemical_formula_weight 1061.83 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0060 0.0030 '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' Co Co 0.3090 1.4430 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0100 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0180 0.0100 '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 39.776(8) _cell_length_b 24.693(5) _cell_length_c 21.823(4) _cell_angle_alpha 90.00 _cell_angle_beta 117.94(3) _cell_angle_gamma 90.00 _cell_volume 18936(6) _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 prism _exptl_crystal_colour violet _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 0.745 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4400 _exptl_absorpt_coefficient_mu 0.695 _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 296(2) _diffrn_radiation_wavelength 0.88561 _diffrn_radiation_type synchrotron _diffrn_radiation_source 'BESSY BL MX-14.2' _diffrn_radiation_monochromator 'Si 111' _diffrn_measurement_device_type 'MX-225 CCD' _diffrn_measurement_method '\D\f scans' _diffrn_reflns_number 57847 _diffrn_reflns_av_R_equivalents 0.0344 _diffrn_reflns_av_sigmaI/netI 0.0259 _diffrn_reflns_limit_h_min -42 _diffrn_reflns_limit_h_max 41 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.56 _diffrn_reflns_theta_max 30.60 _reflns_number_total 13628 _reflns_number_gt 10736 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'marCCD 1994-2002' _computing_cell_refinement 'mosflm 1.0.5 (Leslie, 1992)' _computing_data_reduction 'scala (Howell, (1992)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Diamond 3.1' _computing_publication_material WinGX _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^)+(0.1709P)^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 0.00091(12) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 13628 _refine_ls_number_parameters 650 _refine_ls_number_restraints 8 _refine_ls_R_factor_all 0.0787 _refine_ls_R_factor_gt 0.0702 _refine_ls_wR_factor_ref 0.2242 _refine_ls_wR_factor_gt 0.2145 _refine_ls_goodness_of_fit_ref 1.086 _refine_ls_restrained_S_all 1.095 _refine_ls_shift/su_max 0.009 _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 Co1 Co 0.243183(12) 0.473734(14) 0.26312(2) 0.06496(19) Uani 1 1 d . . . Co2 Co 0.294763(12) 0.490064(16) 0.43802(2) 0.07061(19) Uani 1 1 d . . . N1 N 0.2879(2) 0.63039(18) 0.5395(4) 0.217(3) Uani 1 1 d D . . N2 N 0.28238(19) 0.4032(2) 0.5925(3) 0.1570(19) Uani 1 1 d D . . N3 N 0.23079(15) 0.46694(16) 0.1366(2) 0.1075(11) Uani 1 1 d . . . O1 O 0.28952(7) 0.52166(8) 0.34350(13) 0.0803(6) Uani 1 1 d . . . O2 O 0.23705(7) 0.48818(10) 0.40450(14) 0.0892(7) Uani 1 1 d . . . O3 O 0.20194(7) 0.47354(10) 0.29087(13) 0.0846(6) Uani 1 1 d . . . O4 O 0.29821(8) 0.41285(9) 0.40733(13) 0.0975(8) Uani 1 1 d . . . O5 O 0.26609(8) 0.40064(9) 0.29206(14) 0.0922(7) Uani 1 1 d . . . O6 O 0.29497(9) 0.56811(10) 0.47474(16) 0.1112(9) Uani 1 1 d . . . O7 O 0.30220(9) 0.45776(11) 0.53298(14) 0.0996(8) Uani 1 1 d . . . O8 O 0.35393(9) 0.49874(16) 0.4825(2) 0.1347(12) Uani 1 1 d . . . O9 O 0.24440(8) 0.56053(10) 0.25366(15) 0.1067(9) Uani 1 1 d . . . O10 O 0.26501(12) 0.47126(13) 0.1826(2) 0.1200(10) Uani 1 1 d . . . O11 O 0.20672(8) 0.46390(11) 0.15759(14) 0.0959(7) Uani 1 1 d . . . O12 O 0.22241(17) 0.4660(2) 0.0767(2) 0.198(2) Uani 1 1 d . . . C1 C 0.20599(10) 0.48035(12) 0.3509(2) 0.0745(9) Uani 1 1 d . . . C2 C 0.17110(10) 0.47955(13) 0.35891(18) 0.0779(9) Uani 1 1 d . . . C3 C 0.17232(11) 0.48642(16) 0.4230(2) 0.0874(10) Uani 1 1 d . . . H3 H 0.1957 0.4920 0.4619 0.105 Uiso 1 1 calc R . . C4 C 0.14021(11) 0.48515(16) 0.43024(19) 0.0897(10) Uani 1 1 d . . . H4 H 0.1422 0.4900 0.4740 0.108 Uiso 1 1 calc R . . C5 C 0.10403(10) 0.47665(14) 0.37312(18) 0.0790(9) Uani 1 1 d . . . C6 C 0.10288(11) 0.46972(16) 0.30904(19) 0.0894(10) Uani 1 1 d . . . H6 H 0.0796 0.4639 0.2701 0.107 Uiso 1 1 calc R . . C7 C 0.13539(11) 0.47126(16) 0.30165(19) 0.0859(10) Uani 1 1 d . . . H7 H 0.1336 0.4667 0.2579 0.103 Uiso 1 1 calc R . . C8 C 0.06958(9) 0.47440(14) 0.38095(17) 0.0764(9) Uani 1 1 d . . . C9 C 0.06305(10) 0.50981(14) 0.42468(19) 0.0831(9) Uani 1 1 d . . . H9 H 0.0818 0.5347 0.4512 0.100 Uiso 1 1 calc R . . C10 C 0.03027(10) 0.50887(12) 0.42950(18) 0.0747(8) Uani 1 1 d . . . H10 H 0.0270 0.5334 0.4586 0.090 Uiso 1 1 calc R . . C11 C 0.00154(9) 0.47197(11) 0.39184(16) 0.0668(7) Uani 1 1 d . . . C12 C 0.00785(10) 0.43477(14) 0.35085(18) 0.0840(9) Uani 1 1 d . . . H12 H -0.0107 0.4090 0.3263 0.101 Uiso 1 1 calc R . . C13 C 0.04144(11) 0.43533(15) 0.3458(2) 0.0920(10) Uani 1 1 d . . . H13 H 0.0453 0.4094 0.3188 0.110 Uiso 1 1 calc R . . C14 C -0.03524(8) 0.47178(10) 0.39499(15) 0.0638(7) Uani 1 1 d . . . C15 C -0.05379(8) 0.42326(11) 0.39316(15) 0.0652(7) Uani 1 1 d . . . H15 H -0.0421 0.3907 0.3930 0.078 Uiso 1 1 calc R . . C16 C -0.08849(8) 0.42225(10) 0.39157(14) 0.0624(7) Uani 1 1 d . . . C17 C -0.10867(8) 0.37016(11) 0.38695(16) 0.0690(7) Uani 1 1 d . . . C18 C -0.14819(10) 0.36707(12) 0.3516(2) 0.0977(12) Uani 1 1 d . . . H18 H -0.1624 0.3983 0.3329 0.117 Uiso 1 1 calc R . . C19 C -0.16643(10) 0.31820(13) 0.3439(3) 0.1035(13) Uani 1 1 d . . . H19 H -0.1929 0.3174 0.3204 0.124 Uiso 1 1 calc R . . C20 C -0.14674(9) 0.26996(12) 0.36997(18) 0.0774(8) Uani 1 1 d . . . C21 C -0.16665(9) 0.21696(11) 0.35705(18) 0.0772(8) Uani 1 1 d . . . C22 C -0.20283(11) 0.21085(13) 0.3043(2) 0.1093(14) Uani 1 1 d . . . H22 H -0.2154 0.2409 0.2777 0.131 Uiso 1 1 calc R . . C23 C -0.22117(11) 0.16224(14) 0.2893(2) 0.1092(14) Uani 1 1 d . . . H23 H -0.2456 0.1598 0.2523 0.131 Uiso 1 1 calc R . . C24 C -0.20443(9) 0.11680(11) 0.32768(17) 0.0738(8) Uani 1 1 d . . . C25 C -0.16825(11) 0.12128(13) 0.3794(2) 0.1021(12) Uani 1 1 d . . . H25 H -0.1558 0.0908 0.4050 0.123 Uiso 1 1 calc R . . C26 C -0.14967(11) 0.17061(15) 0.3945(2) 0.1104(14) Uani 1 1 d . . . H26 H -0.1250 0.1727 0.4309 0.132 Uiso 1 1 calc R . . C27 C -0.10735(10) 0.27429(14) 0.4054(3) 0.1140(15) Uani 1 1 d . . . H27 H -0.0930 0.2432 0.4243 0.137 Uiso 1 1 calc R . . C28 C -0.08879(10) 0.32257(13) 0.4135(2) 0.1077(14) Uani 1 1 d . . . H28 H -0.0623 0.3234 0.4374 0.129 Uiso 1 1 calc R . . C29 C -0.10600(9) 0.47136(10) 0.39230(15) 0.0641(7) Uani 1 1 d . . . H29 H -0.1298 0.4712 0.3906 0.077 Uiso 1 1 calc R . . C30 C -0.08803(9) 0.52010(10) 0.39557(16) 0.0652(7) Uani 1 1 d . . . C31 C -0.10714(9) 0.57279(11) 0.39380(17) 0.0719(8) Uani 1 1 d . . . C32 C -0.14560(9) 0.57992(12) 0.35028(19) 0.0827(9) Uani 1 1 d . . . H32 H -0.1603 0.5510 0.3241 0.099 Uiso 1 1 calc R . . C33 C -0.16237(9) 0.62978(12) 0.3455(2) 0.0894(10) Uani 1 1 d . . . H33 H -0.1882 0.6337 0.3156 0.107 Uiso 1 1 calc R . . C34 C -0.14231(10) 0.67370(12) 0.38309(19) 0.0836(9) Uani 1 1 d . . . C35 C -0.16098(11) 0.72779(12) 0.37496(19) 0.0839(9) Uani 1 1 d . . . C36 C -0.18756(10) 0.74664(13) 0.3129(2) 0.0883(10) Uani 1 1 d . . . H36 H -0.1947 0.7247 0.2741 0.106 Uiso 1 1 calc R . . C37 C -0.20451(11) 0.79643(13) 0.3039(2) 0.0884(10) Uani 1 1 d . . . H37 H -0.2227 0.8076 0.2602 0.106 Uiso 1 1 calc R . . C38 C -0.15022(13) 0.76205(14) 0.4325(2) 0.1041(12) Uani 1 1 d . . . H38 H -0.1315 0.7510 0.4759 0.125 Uiso 1 1 calc R . . C39 C -0.16726(13) 0.81211(14) 0.4250(2) 0.1082(13) Uani 1 1 d . . . H39 H -0.1603 0.8338 0.4639 0.130 Uiso 1 1 calc R . . C40 C -0.10359(11) 0.66585(13) 0.4285(2) 0.0991(12) Uani 1 1 d . . . H40 H -0.0891 0.6947 0.4553 0.119 Uiso 1 1 calc R . . C41 C -0.08667(10) 0.61643(13) 0.4343(2) 0.0945(11) Uani 1 1 d . . . H41 H -0.0611 0.6120 0.4659 0.113 Uiso 1 1 calc R . . C42 C -0.05296(9) 0.51987(11) 0.39661(16) 0.0674(8) Uani 1 1 d . . . H42 H -0.0410 0.5526 0.3984 0.081 Uiso 1 1 calc R . . C43 C 0.28823(11) 0.38537(12) 0.3529(2) 0.0822(9) Uani 1 1 d . . . C44 C 0.30594(10) 0.33044(12) 0.36174(18) 0.0798(9) Uani 1 1 d . . . C45 C 0.2845(2) 0.58153(18) 0.5163(3) 0.148(2) Uani 1 1 d . . . H45 H 0.2736 0.5556 0.5322 0.178 Uiso 1 1 calc R . . C46 C 0.3115(5) 0.6706(3) 0.5241(7) 0.409(14) Uani 1 1 d D . . H46A H 0.3259 0.6921 0.5654 0.491 Uiso 1 1 calc R . . H46B H 0.3296 0.6506 0.5148 0.491 Uiso 1 1 calc R . . C47 C 0.2908(7) 0.7072(7) 0.4665(11) 0.540(19) Uani 1 1 d D . . H47A H 0.2908 0.6931 0.4255 0.810 Uiso 1 1 calc R . . H47B H 0.3028 0.7421 0.4772 0.810 Uiso 1 1 calc R . . H47C H 0.2650 0.7105 0.4587 0.810 Uiso 1 1 calc R . . C48 C 0.2859(6) 0.6404(4) 0.6058(9) 0.446(16) Uani 1 1 d D . . H48A H 0.2853 0.6061 0.6270 0.535 Uiso 1 1 calc R . . H48B H 0.3082 0.6603 0.6381 0.535 Uiso 1 1 calc R . . C49 C 0.2517(6) 0.6713(7) 0.5903(10) 0.424(12) Uani 1 1 d D . . H49A H 0.2501 0.7018 0.5618 0.635 Uiso 1 1 calc R . . H49B H 0.2527 0.6839 0.6328 0.635 Uiso 1 1 calc R . . H49C H 0.2297 0.6487 0.5662 0.635 Uiso 1 1 calc R . . C50 C 0.2817(2) 0.4253(3) 0.5378(3) 0.154(2) Uani 1 1 d . . . H50 H 0.2619 0.4138 0.4958 0.185 Uiso 1 1 calc R . . C51 C 0.3096(4) 0.4260(4) 0.6609(5) 0.231(4) Uani 1 1 d D . . H51A H 0.2993 0.4265 0.6933 0.277 Uiso 1 1 calc R . . H51B H 0.3182 0.4619 0.6570 0.277 Uiso 1 1 calc R . . C52 C 0.3403(4) 0.3842(9) 0.6799(11) 0.468(15) Uani 1 1 d D . . H52A H 0.3632 0.4014 0.6848 0.703 Uiso 1 1 calc R . . H52B H 0.3323 0.3573 0.6440 0.703 Uiso 1 1 calc R . . H52C H 0.3452 0.3674 0.7229 0.703 Uiso 1 1 calc R . . C53 C 0.2431(4) 0.3847(5) 0.5946(6) 0.275(7) Uani 1 1 d D . . H53A H 0.2429 0.3926 0.6379 0.330 Uiso 1 1 calc R . . H53B H 0.2198 0.3966 0.5549 0.330 Uiso 1 1 calc R . . C54 C 0.2540(5) 0.3330(7) 0.5894(8) 0.373(10) Uani 1 1 d D . . H54A H 0.2591 0.3306 0.5506 0.559 Uiso 1 1 calc R . . H54B H 0.2339 0.3082 0.5828 0.559 Uiso 1 1 calc R . . H54C H 0.2766 0.3238 0.6312 0.559 Uiso 1 1 calc R . . C55 C 0.27498(10) 0.56391(12) 0.30763(19) 0.0768(8) 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 Co1 0.0727(3) 0.0440(2) 0.0880(3) -0.00093(15) 0.0458(2) 0.00005(15) Co2 0.0734(3) 0.0491(3) 0.0938(3) -0.00086(17) 0.0429(2) 0.00022(16) N1 0.435(10) 0.077(3) 0.283(7) -0.052(3) 0.288(7) -0.047(4) N2 0.224(6) 0.134(4) 0.142(4) 0.031(3) 0.110(4) -0.017(4) N3 0.130(4) 0.109(3) 0.094(3) 0.0100(18) 0.061(3) 0.016(2) O1 0.0950(16) 0.0465(11) 0.1129(17) 0.0096(10) 0.0600(14) 0.0009(9) O2 0.0800(16) 0.0928(16) 0.1060(18) -0.0111(13) 0.0529(15) -0.0052(12) O3 0.0828(16) 0.0913(16) 0.0957(16) -0.0057(12) 0.0553(13) -0.0060(11) O4 0.142(2) 0.0579(13) 0.1113(18) 0.0109(12) 0.0753(16) 0.0266(13) O5 0.1146(18) 0.0536(12) 0.1074(18) 0.0049(11) 0.0512(15) 0.0141(12) O6 0.148(2) 0.0628(14) 0.142(2) -0.0203(14) 0.084(2) -0.0124(14) O7 0.122(2) 0.0801(16) 0.1040(18) 0.0093(13) 0.0594(16) -0.0013(14) O8 0.092(2) 0.148(3) 0.154(3) 0.011(2) 0.049(2) -0.0057(18) O9 0.125(2) 0.0527(13) 0.1149(19) 0.0047(12) 0.0336(18) -0.0203(12) O10 0.128(3) 0.122(3) 0.135(3) 0.0096(19) 0.082(2) 0.0028(19) O11 0.0965(18) 0.0909(17) 0.1046(18) -0.0065(13) 0.0508(16) -0.0073(13) O12 0.243(6) 0.271(6) 0.098(3) 0.017(3) 0.095(3) 0.038(4) C1 0.078(2) 0.0600(17) 0.100(2) -0.0035(15) 0.053(2) -0.0029(14) C2 0.080(2) 0.0727(19) 0.091(2) -0.0071(15) 0.0481(19) -0.0051(15) C3 0.067(2) 0.112(3) 0.089(2) -0.0142(19) 0.0415(19) -0.0068(17) C4 0.075(2) 0.118(3) 0.083(2) -0.0169(19) 0.0434(19) -0.0076(18) C5 0.071(2) 0.089(2) 0.087(2) -0.0104(16) 0.0457(18) -0.0049(15) C6 0.073(2) 0.115(3) 0.079(2) -0.0127(18) 0.0352(18) -0.0109(18) C7 0.079(2) 0.108(3) 0.083(2) -0.0105(18) 0.0491(19) -0.0108(18) C8 0.0645(19) 0.089(2) 0.0798(19) -0.0088(15) 0.0375(16) -0.0071(15) C9 0.077(2) 0.088(2) 0.088(2) -0.0171(17) 0.0414(18) -0.0146(16) C10 0.078(2) 0.0688(18) 0.090(2) -0.0097(14) 0.0502(18) -0.0079(14) C11 0.0695(19) 0.0578(16) 0.0821(18) -0.0035(13) 0.0428(15) -0.0040(12) C12 0.078(2) 0.078(2) 0.106(2) -0.0194(17) 0.0509(19) -0.0140(16) C13 0.093(2) 0.089(2) 0.110(3) -0.0240(19) 0.061(2) -0.0059(19) C14 0.0663(18) 0.0511(15) 0.0761(17) -0.0058(11) 0.0352(14) -0.0032(11) C15 0.0684(17) 0.0475(14) 0.0852(18) 0.0009(12) 0.0407(15) 0.0054(12) C16 0.0658(17) 0.0458(13) 0.0790(17) -0.0006(11) 0.0368(14) -0.0028(11) C17 0.0675(17) 0.0486(14) 0.099(2) 0.0018(13) 0.0457(16) -0.0024(12) C18 0.082(2) 0.0456(16) 0.176(4) 0.0000(19) 0.070(2) 0.0037(14) C19 0.073(2) 0.0578(19) 0.183(4) 0.000(2) 0.062(2) -0.0024(15) C20 0.0765(19) 0.0486(15) 0.115(2) 0.0055(14) 0.0509(18) -0.0045(13) C21 0.0776(19) 0.0460(15) 0.109(2) 0.0038(14) 0.0442(18) -0.0040(13) C22 0.088(2) 0.0486(17) 0.153(3) 0.0163(19) 0.025(2) 0.0002(15) C23 0.090(2) 0.0554(19) 0.136(3) 0.0090(19) 0.015(2) -0.0073(16) C24 0.082(2) 0.0448(14) 0.099(2) 0.0029(13) 0.0462(18) -0.0067(13) C25 0.098(2) 0.0531(18) 0.143(3) 0.0301(19) 0.046(2) -0.0027(16) C26 0.081(2) 0.068(2) 0.144(3) 0.028(2) 0.022(2) -0.0149(17) C27 0.082(2) 0.0575(19) 0.176(4) 0.032(2) 0.039(3) 0.0025(16) C28 0.074(2) 0.0557(19) 0.164(4) 0.025(2) 0.031(2) 0.0006(15) C29 0.0647(17) 0.0500(15) 0.0794(18) -0.0001(12) 0.0352(15) 0.0010(11) C30 0.0679(18) 0.0472(14) 0.0815(18) -0.0013(12) 0.0358(15) 0.0010(11) C31 0.0712(18) 0.0457(14) 0.098(2) -0.0047(13) 0.0390(16) 0.0000(12) C32 0.0743(19) 0.0470(15) 0.120(3) -0.0061(15) 0.0393(19) -0.0018(13) C33 0.0694(18) 0.0524(17) 0.131(3) -0.0055(17) 0.0339(19) 0.0065(13) C34 0.088(2) 0.0480(15) 0.112(2) -0.0063(15) 0.0449(19) 0.0067(14) C35 0.100(2) 0.0499(16) 0.106(2) -0.0013(15) 0.051(2) 0.0075(15) C36 0.098(2) 0.0558(17) 0.107(3) -0.0113(16) 0.044(2) 0.0060(16) C37 0.101(2) 0.0551(17) 0.109(2) 0.0019(16) 0.049(2) 0.0091(16) C38 0.138(3) 0.0618(19) 0.104(3) -0.0024(17) 0.050(2) 0.026(2) C39 0.155(4) 0.062(2) 0.104(3) -0.0054(18) 0.057(3) 0.026(2) C40 0.094(2) 0.0561(18) 0.127(3) -0.0211(18) 0.034(2) -0.0004(16) C41 0.0746(19) 0.0589(18) 0.128(3) -0.0203(18) 0.029(2) 0.0069(14) C42 0.0660(19) 0.0470(14) 0.091(2) 0.0000(12) 0.0380(16) -0.0046(11) C43 0.105(2) 0.0482(16) 0.118(3) 0.0017(17) 0.073(2) 0.0007(15) C44 0.098(2) 0.0480(15) 0.103(2) 0.0054(15) 0.055(2) 0.0087(14) C45 0.253(7) 0.067(2) 0.190(5) -0.029(3) 0.158(5) -0.024(3) C46 0.94(4) 0.106(6) 0.48(2) -0.115(9) 0.59(3) -0.154(13) C47 0.91(5) 0.26(2) 0.77(5) 0.01(2) 0.66(4) 0.11(3) C48 0.83(4) 0.176(10) 0.75(3) -0.192(15) 0.72(4) -0.172(16) C49 0.66(3) 0.309(19) 0.58(3) 0.123(19) 0.52(3) 0.15(2) C50 0.185(6) 0.142(5) 0.121(4) 0.020(3) 0.060(4) -0.041(4) C51 0.372(15) 0.198(9) 0.202(8) 0.040(7) 0.200(10) 0.007(10) C52 0.269(15) 0.60(4) 0.59(3) 0.29(3) 0.246(19) 0.175(19) C53 0.45(2) 0.213(11) 0.253(11) 0.079(9) 0.243(13) 0.060(13) C54 0.45(2) 0.37(2) 0.268(15) -0.043(16) 0.144(15) 0.08(2) C55 0.090(2) 0.0497(16) 0.102(2) 0.0020(15) 0.055(2) -0.0035(15) _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 Co1 O5 1.987(2) . ? Co1 O3 1.997(2) . ? Co1 O11 2.082(3) . ? Co1 O9 2.156(2) . ? Co1 O1 2.201(3) . ? Co1 O10 2.296(3) . ? Co2 O4 2.047(2) . ? Co2 O2 2.058(3) . ? Co2 O6 2.086(3) . ? Co2 O8 2.094(3) . ? Co2 O7 2.108(3) . ? Co2 O1 2.122(2) . ? N1 C45 1.291(6) . ? N1 C46 1.506(10) . ? N1 C48 1.506(10) . ? N2 C50 1.300(7) . ? N2 C51 1.485(10) . ? N2 C53 1.648(12) . ? N3 O12 1.189(5) . ? N3 O11 1.243(5) . ? N3 O10 1.261(5) . ? O1 C55 1.269(4) . ? O2 C1 1.256(4) . ? O3 C1 1.255(4) . ? O4 C43 1.259(4) . ? O5 C43 1.260(4) . ? O6 C45 1.207(5) . ? O7 C50 1.183(6) . ? O9 C55 1.237(4) . ? C1 C2 1.478(5) . ? C2 C3 1.387(5) . ? C2 C7 1.399(5) . ? C3 C4 1.359(6) . ? C3 H3 0.9300 . ? C4 C5 1.410(5) . ? C4 H4 0.9300 . ? C5 C6 1.388(5) . ? C5 C8 1.459(5) . ? C6 C7 1.376(5) . ? C6 H6 0.9300 . ? C7 H7 0.9300 . ? C8 C13 1.402(5) . ? C8 C9 1.405(5) . ? C9 C10 1.357(5) . ? C9 H9 0.9300 . ? C10 C11 1.390(4) . ? C10 H10 0.9300 . ? C11 C12 1.384(4) . ? C11 C14 1.496(5) . ? C12 C13 1.391(5) . ? C12 H12 0.9300 . ? C13 H13 0.9300 . ? C14 C42 1.390(4) . ? C14 C15 1.398(4) . ? C15 C16 1.364(4) . ? C15 H15 0.9300 . ? C16 C29 1.402(4) . ? C16 C17 1.495(4) . ? C17 C28 1.383(4) . ? C17 C18 1.391(5) . ? C18 C19 1.377(5) . ? C18 H18 0.9300 . ? C19 C20 1.392(5) . ? C19 H19 0.9300 . ? C20 C27 1.389(5) . ? C20 C21 1.487(4) . ? C21 C22 1.366(5) . ? C21 C26 1.384(5) . ? C22 C23 1.363(5) . ? C22 H22 0.9300 . ? C23 C24 1.371(5) . ? C23 H23 0.9300 . ? C24 C25 1.354(5) . ? C24 C55 1.494(4) 3_445 ? C25 C26 1.382(5) . ? C25 H25 0.9300 . ? C26 H26 0.9300 . ? C27 C28 1.369(5) . ? C27 H27 0.9300 . ? C28 H28 0.9300 . ? C29 C30 1.385(4) . ? C29 H29 0.9300 . ? C30 C42 1.384(5) . ? C30 C31 1.498(4) . ? C31 C32 1.383(4) . ? C31 C41 1.390(4) . ? C32 C33 1.381(4) . ? C32 H32 0.9300 . ? C33 C34 1.368(5) . ? C33 H33 0.9300 . ? C34 C40 1.400(5) . ? C34 C35 1.498(4) . ? C35 C36 1.352(5) . ? C35 C38 1.404(5) . ? C36 C37 1.372(4) . ? C36 H36 0.9300 . ? C37 C44 1.406(5) 3_455 ? C37 H37 0.9300 . ? C38 C39 1.382(5) . ? C38 H38 0.9300 . ? C39 C44 1.366(5) 3_455 ? C39 H39 0.9300 . ? C40 C41 1.371(5) . ? C40 H40 0.9300 . ? C41 H41 0.9300 . ? C42 H42 0.9300 . ? C43 C44 1.499(4) . ? C44 C39 1.366(5) 3_545 ? C44 C37 1.406(5) 3_545 ? C45 H45 0.9300 . ? C46 C47 1.450(16) . ? C46 H46A 0.9700 . ? C46 H46B 0.9700 . ? C47 H47A 0.9600 . ? C47 H47B 0.9600 . ? C47 H47C 0.9600 . ? C48 C49 1.456(15) . ? C48 H48A 0.9700 . ? C48 H48B 0.9700 . ? C49 H49A 0.9600 . ? C49 H49B 0.9600 . ? C49 H49C 0.9600 . ? C50 H50 0.9300 . ? C51 C52 1.500(13) . ? C51 H51A 0.9700 . ? C51 H51B 0.9700 . ? C52 H52A 0.9600 . ? C52 H52B 0.9600 . ? C52 H52C 0.9600 . ? C53 C54 1.371(12) . ? C53 H53A 0.9700 . ? C53 H53B 0.9700 . ? C54 H54A 0.9600 . ? C54 H54B 0.9600 . ? C54 H54C 0.9600 . ? C55 C24 1.494(4) 3 ? 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 O5 Co1 O3 102.77(11) . . ? O5 Co1 O11 102.92(11) . . ? O3 Co1 O11 95.14(12) . . ? O5 Co1 O9 154.96(11) . . ? O3 Co1 O9 95.16(11) . . ? O11 Co1 O9 92.60(11) . . ? O5 Co1 O1 98.46(10) . . ? O3 Co1 O1 105.05(10) . . ? O11 Co1 O1 146.44(10) . . ? O9 Co1 O1 59.59(9) . . ? O5 Co1 O10 86.42(12) . . ? O3 Co1 O10 152.95(14) . . ? O11 Co1 O10 57.85(13) . . ? O9 Co1 O10 85.39(12) . . ? O1 Co1 O10 98.54(12) . . ? O4 Co2 O2 95.57(11) . . ? O4 Co2 O6 176.14(12) . . ? O2 Co2 O6 87.73(11) . . ? O4 Co2 O8 90.79(14) . . ? O2 Co2 O8 172.49(14) . . ? O6 Co2 O8 85.78(15) . . ? O4 Co2 O7 88.23(10) . . ? O2 Co2 O7 87.72(12) . . ? O6 Co2 O7 89.91(12) . . ? O8 Co2 O7 88.51(15) . . ? O4 Co2 O1 90.89(9) . . ? O2 Co2 O1 94.44(11) . . ? O6 Co2 O1 90.84(11) . . ? O8 Co2 O1 89.42(13) . . ? O7 Co2 O1 177.74(11) . . ? C45 N1 C46 119.3(5) . . ? C45 N1 C48 119.2(6) . . ? C46 N1 C48 115.2(7) . . ? C50 N2 C51 117.1(6) . . ? C50 N2 C53 121.9(7) . . ? C51 N2 C53 109.4(7) . . ? O12 N3 O11 122.5(5) . . ? O12 N3 O10 121.3(6) . . ? O11 N3 O10 116.2(4) . . ? C55 O1 Co2 135.3(2) . . ? C55 O1 Co1 88.9(2) . . ? Co2 O1 Co1 103.96(9) . . ? C1 O2 Co2 141.4(2) . . ? C1 O3 Co1 126.5(2) . . ? C43 O4 Co2 140.4(2) . . ? C43 O5 Co1 126.7(2) . . ? C45 O6 Co2 127.0(3) . . ? C50 O7 Co2 124.0(3) . . ? C55 O9 Co1 91.8(2) . . ? N3 O10 Co1 87.6(3) . . ? N3 O11 Co1 98.2(2) . . ? O3 C1 O2 125.6(3) . . ? O3 C1 C2 117.0(3) . . ? O2 C1 C2 117.5(3) . . ? C3 C2 C7 117.4(4) . . ? C3 C2 C1 121.7(3) . . ? C7 C2 C1 120.9(3) . . ? C4 C3 C2 121.6(4) . . ? C4 C3 H3 119.2 . . ? C2 C3 H3 119.2 . . ? C3 C4 C5 121.8(4) . . ? C3 C4 H4 119.1 . . ? C5 C4 H4 119.1 . . ? C6 C5 C4 116.6(4) . . ? C6 C5 C8 121.6(3) . . ? C4 C5 C8 121.8(3) . . ? C7 C6 C5 121.7(4) . . ? C7 C6 H6 119.2 . . ? C5 C6 H6 119.2 . . ? C6 C7 C2 121.0(3) . . ? C6 C7 H7 119.5 . . ? C2 C7 H7 119.5 . . ? C13 C8 C9 116.4(3) . . ? C13 C8 C5 121.0(3) . . ? C9 C8 C5 122.6(3) . . ? C10 C9 C8 122.1(3) . . ? C10 C9 H9 118.9 . . ? C8 C9 H9 118.9 . . ? C9 C10 C11 121.3(3) . . ? C9 C10 H10 119.4 . . ? C11 C10 H10 119.4 . . ? C12 C11 C10 118.0(3) . . ? C12 C11 C14 120.3(3) . . ? C10 C11 C14 121.7(3) . . ? C11 C12 C13 121.1(3) . . ? C11 C12 H12 119.5 . . ? C13 C12 H12 119.5 . . ? C12 C13 C8 120.9(3) . . ? C12 C13 H13 119.5 . . ? C8 C13 H13 119.5 . . ? C42 C14 C15 117.8(3) . . ? C42 C14 C11 121.1(3) . . ? C15 C14 C11 121.1(2) . . ? C16 C15 C14 122.1(2) . . ? C16 C15 H15 119.0 . . ? C14 C15 H15 119.0 . . ? C15 C16 C29 119.1(2) . . ? C15 C16 C17 121.5(2) . . ? C29 C16 C17 119.4(3) . . ? C28 C17 C18 117.5(3) . . ? C28 C17 C16 121.3(3) . . ? C18 C17 C16 121.1(3) . . ? C19 C18 C17 120.6(3) . . ? C19 C18 H18 119.7 . . ? C17 C18 H18 119.7 . . ? C18 C19 C20 122.4(3) . . ? C18 C19 H19 118.8 . . ? C20 C19 H19 118.8 . . ? C27 C20 C19 115.7(3) . . ? C27 C20 C21 122.4(3) . . ? C19 C20 C21 121.9(3) . . ? C22 C21 C26 115.9(3) . . ? C22 C21 C20 120.9(3) . . ? C26 C21 C20 123.1(3) . . ? C23 C22 C21 122.2(3) . . ? C23 C22 H22 118.9 . . ? C21 C22 H22 118.9 . . ? C22 C23 C24 121.5(3) . . ? C22 C23 H23 119.3 . . ? C24 C23 H23 119.3 . . ? C25 C24 C23 117.7(3) . . ? C25 C24 C55 122.6(3) . 3_445 ? C23 C24 C55 119.6(3) . 3_445 ? C24 C25 C26 120.8(3) . . ? C24 C25 H25 119.6 . . ? C26 C25 H25 119.6 . . ? C25 C26 C21 122.0(3) . . ? C25 C26 H26 119.0 . . ? C21 C26 H26 119.0 . . ? C28 C27 C20 122.6(3) . . ? C28 C27 H27 118.7 . . ? C20 C27 H27 118.7 . . ? C27 C28 C17 121.2(3) . . ? C27 C28 H28 119.4 . . ? C17 C28 H28 119.4 . . ? C30 C29 C16 120.3(3) . . ? C30 C29 H29 119.8 . . ? C16 C29 H29 119.8 . . ? C42 C30 C29 119.3(3) . . ? C42 C30 C31 120.0(3) . . ? C29 C30 C31 120.7(3) . . ? C32 C31 C41 117.9(3) . . ? C32 C31 C30 120.9(3) . . ? C41 C31 C30 121.2(3) . . ? C33 C32 C31 120.4(3) . . ? C33 C32 H32 119.8 . . ? C31 C32 H32 119.8 . . ? C34 C33 C32 122.4(3) . . ? C34 C33 H33 118.8 . . ? C32 C33 H33 118.8 . . ? C33 C34 C40 117.0(3) . . ? C33 C34 C35 121.2(3) . . ? C40 C34 C35 121.8(3) . . ? C36 C35 C38 117.1(3) . . ? C36 C35 C34 122.5(3) . . ? C38 C35 C34 120.3(3) . . ? C35 C36 C37 123.5(3) . . ? C35 C36 H36 118.2 . . ? C37 C36 H36 118.2 . . ? C36 C37 C44 119.3(3) . 3_455 ? C36 C37 H37 120.4 . . ? C44 C37 H37 120.4 3_455 . ? C39 C38 C35 120.4(4) . . ? C39 C38 H38 119.8 . . ? C35 C38 H38 119.8 . . ? C44 C39 C38 121.6(4) 3_455 . ? C44 C39 H39 119.2 3_455 . ? C38 C39 H39 119.2 . . ? C41 C40 C34 121.2(3) . . ? C41 C40 H40 119.4 . . ? C34 C40 H40 119.4 . . ? C40 C41 C31 121.0(3) . . ? C40 C41 H41 119.5 . . ? C31 C41 H41 119.5 . . ? C30 C42 C14 121.5(3) . . ? C30 C42 H42 119.3 . . ? C14 C42 H42 119.3 . . ? O4 C43 O5 126.1(3) . . ? O4 C43 C44 116.5(3) . . ? O5 C43 C44 117.4(3) . . ? C39 C44 C37 118.1(3) 3_545 3_545 ? C39 C44 C43 121.8(3) 3_545 . ? C37 C44 C43 120.1(3) 3_545 . ? O6 C45 N1 122.8(5) . . ? O6 C45 H45 118.6 . . ? N1 C45 H45 118.6 . . ? C47 C46 N1 116.4(18) . . ? C47 C46 H46A 108.2 . . ? N1 C46 H46A 108.2 . . ? C47 C46 H46B 108.2 . . ? N1 C46 H46B 108.2 . . ? H46A C46 H46B 107.3 . . ? C46 C47 H47A 109.5 . . ? C46 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C46 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C49 C48 N1 109.2(15) . . ? C49 C48 H48A 109.8 . . ? N1 C48 H48A 109.8 . . ? C49 C48 H48B 109.8 . . ? N1 C48 H48B 109.8 . . ? H48A C48 H48B 108.3 . . ? C48 C49 H49A 109.5 . . ? C48 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C48 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? O7 C50 N2 130.3(6) . . ? O7 C50 H50 114.8 . . ? N2 C50 H50 114.8 . . ? N2 C51 C52 97.7(11) . . ? N2 C51 H51A 112.2 . . ? C52 C51 H51A 112.2 . . ? N2 C51 H51B 112.2 . . ? C52 C51 H51B 112.2 . . ? H51A C51 H51B 109.8 . . ? C51 C52 H52A 109.5 . . ? C51 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C51 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C54 C53 N2 85.2(11) . . ? C54 C53 H53A 114.5 . . ? N2 C53 H53A 114.5 . . ? C54 C53 H53B 114.5 . . ? N2 C53 H53B 114.5 . . ? H53A C53 H53B 111.6 . . ? C53 C54 H54A 109.5 . . ? C53 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C53 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? O9 C55 O1 119.5(3) . . ? O9 C55 C24 119.8(3) . 3 ? O1 C55 C24 120.6(3) . 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 O4 Co2 O1 C55 154.3(3) . . . . ? O2 Co2 O1 C55 58.6(3) . . . . ? O6 Co2 O1 C55 -29.2(3) . . . . ? O8 Co2 O1 C55 -115.0(3) . . . . ? O7 Co2 O1 C55 -138(2) . . . . ? O4 Co2 O1 Co1 51.35(11) . . . . ? O2 Co2 O1 Co1 -44.32(11) . . . . ? O6 Co2 O1 Co1 -132.10(12) . . . . ? O8 Co2 O1 Co1 142.13(14) . . . . ? O7 Co2 O1 Co1 119(2) . . . . ? O5 Co1 O1 C55 164.7(2) . . . . ? O3 Co1 O1 C55 -89.5(2) . . . . ? O11 Co1 O1 C55 35.4(3) . . . . ? O9 Co1 O1 C55 -2.4(2) . . . . ? O10 Co1 O1 C55 77.1(2) . . . . ? O5 Co1 O1 Co2 -58.60(12) . . . . ? O3 Co1 O1 Co2 47.14(12) . . . . ? O11 Co1 O1 Co2 172.11(16) . . . . ? O9 Co1 O1 Co2 134.28(15) . . . . ? O10 Co1 O1 Co2 -146.23(12) . . . . ? O4 Co2 O2 C1 -57.2(4) . . . . ? O6 Co2 O2 C1 124.8(4) . . . . ? O8 Co2 O2 C1 155.0(9) . . . . ? O7 Co2 O2 C1 -145.2(4) . . . . ? O1 Co2 O2 C1 34.2(4) . . . . ? O5 Co1 O3 C1 78.4(3) . . . . ? O11 Co1 O3 C1 -177.0(3) . . . . ? O9 Co1 O3 C1 -84.0(3) . . . . ? O1 Co1 O3 C1 -24.1(3) . . . . ? O10 Co1 O3 C1 -173.9(3) . . . . ? O2 Co2 O4 C43 68.9(4) . . . . ? O6 Co2 O4 C43 -142.3(16) . . . . ? O8 Co2 O4 C43 -115.1(4) . . . . ? O7 Co2 O4 C43 156.4(4) . . . . ? O1 Co2 O4 C43 -25.7(4) . . . . ? O3 Co1 O5 C43 -76.3(3) . . . . ? O11 Co1 O5 C43 -174.7(3) . . . . ? O9 Co1 O5 C43 58.3(4) . . . . ? O1 Co1 O5 C43 31.3(3) . . . . ? O10 Co1 O5 C43 129.4(3) . . . . ? O4 Co2 O6 C45 -90.9(18) . . . . ? O2 Co2 O6 C45 58.1(5) . . . . ? O8 Co2 O6 C45 -118.2(5) . . . . ? O7 Co2 O6 C45 -29.6(5) . . . . ? O1 Co2 O6 C45 152.5(5) . . . . ? O4 Co2 O7 C50 -58.8(5) . . . . ? O2 Co2 O7 C50 36.9(5) . . . . ? O6 Co2 O7 C50 124.6(5) . . . . ? O8 Co2 O7 C50 -149.6(5) . . . . ? O1 Co2 O7 C50 -126(2) . . . . ? O5 Co1 O9 C55 -28.9(4) . . . . ? O3 Co1 O9 C55 106.9(2) . . . . ? O11 Co1 O9 C55 -157.7(2) . . . . ? O1 Co1 O9 C55 2.5(2) . . . . ? O10 Co1 O9 C55 -100.2(3) . . . . ? O12 N3 O10 Co1 176.6(5) . . . . ? O11 N3 O10 Co1 -3.2(4) . . . . ? O5 Co1 O10 N3 109.7(2) . . . . ? O3 Co1 O10 N3 -1.6(4) . . . . ? O11 Co1 O10 N3 2.0(2) . . . . ? O9 Co1 O10 N3 -94.0(2) . . . . ? O1 Co1 O10 N3 -152.2(2) . . . . ? O12 N3 O11 Co1 -176.2(5) . . . . ? O10 N3 O11 Co1 3.6(4) . . . . ? O5 Co1 O11 N3 -79.4(2) . . . . ? O3 Co1 O11 N3 176.2(2) . . . . ? O9 Co1 O11 N3 80.8(2) . . . . ? O1 Co1 O11 N3 48.9(3) . . . . ? O10 Co1 O11 N3 -2.1(2) . . . . ? Co1 O3 C1 O2 -0.5(5) . . . . ? Co1 O3 C1 C2 178.9(2) . . . . ? Co2 O2 C1 O3 -6.0(6) . . . . ? Co2 O2 C1 C2 174.6(2) . . . . ? O3 C1 C2 C3 179.7(3) . . . . ? O2 C1 C2 C3 -0.8(5) . . . . ? O3 C1 C2 C7 0.3(5) . . . . ? O2 C1 C2 C7 179.8(3) . . . . ? C7 C2 C3 C4 0.1(6) . . . . ? C1 C2 C3 C4 -179.4(3) . . . . ? C2 C3 C4 C5 0.2(6) . . . . ? C3 C4 C5 C6 -0.1(6) . . . . ? C3 C4 C5 C8 179.0(4) . . . . ? C4 C5 C6 C7 -0.2(6) . . . . ? C8 C5 C6 C7 -179.3(4) . . . . ? C5 C6 C7 C2 0.5(6) . . . . ? C3 C2 C7 C6 -0.4(6) . . . . ? C1 C2 C7 C6 179.1(3) . . . . ? C6 C5 C8 C13 41.6(5) . . . . ? C4 C5 C8 C13 -137.4(4) . . . . ? C6 C5 C8 C9 -139.9(4) . . . . ? C4 C5 C8 C9 41.0(5) . . . . ? C13 C8 C9 C10 -4.2(5) . . . . ? C5 C8 C9 C10 177.3(3) . . . . ? C8 C9 C10 C11 1.0(6) . . . . ? C9 C10 C11 C12 2.2(5) . . . . ? C9 C10 C11 C14 -178.0(3) . . . . ? C10 C11 C12 C13 -1.9(5) . . . . ? C14 C11 C12 C13 178.2(3) . . . . ? C11 C12 C13 C8 -1.5(6) . . . . ? C9 C8 C13 C12 4.4(5) . . . . ? C5 C8 C13 C12 -177.0(4) . . . . ? C12 C11 C14 C42 -140.5(3) . . . . ? C10 C11 C14 C42 39.7(5) . . . . ? C12 C11 C14 C15 36.5(4) . . . . ? C10 C11 C14 C15 -143.3(3) . . . . ? C42 C14 C15 C16 1.3(5) . . . . ? C11 C14 C15 C16 -175.8(3) . . . . ? C14 C15 C16 C29 -0.5(4) . . . . ? C14 C15 C16 C17 177.7(3) . . . . ? C15 C16 C17 C28 28.7(5) . . . . ? C29 C16 C17 C28 -153.2(4) . . . . ? C15 C16 C17 C18 -146.9(3) . . . . ? C29 C16 C17 C18 31.3(5) . . . . ? C28 C17 C18 C19 0.2(6) . . . . ? C16 C17 C18 C19 175.9(4) . . . . ? C17 C18 C19 C20 -0.7(7) . . . . ? C18 C19 C20 C27 1.0(7) . . . . ? C18 C19 C20 C21 -175.6(4) . . . . ? C27 C20 C21 C22 -157.7(4) . . . . ? C19 C20 C21 C22 18.7(6) . . . . ? C27 C20 C21 C26 19.1(6) . . . . ? C19 C20 C21 C26 -164.5(4) . . . . ? C26 C21 C22 C23 0.1(7) . . . . ? C20 C21 C22 C23 177.1(4) . . . . ? C21 C22 C23 C24 1.4(8) . . . . ? C22 C23 C24 C25 -2.7(7) . . . . ? C22 C23 C24 C55 -177.6(4) . . . 3_445 ? C23 C24 C25 C26 2.7(7) . . . . ? C55 C24 C25 C26 177.4(4) 3_445 . . . ? C24 C25 C26 C21 -1.3(8) . . . . ? C22 C21 C26 C25 -0.1(7) . . . . ? C20 C21 C26 C25 -177.1(4) . . . . ? C19 C20 C27 C28 -0.9(7) . . . . ? C21 C20 C27 C28 175.7(4) . . . . ? C20 C27 C28 C17 0.5(8) . . . . ? C18 C17 C28 C27 -0.1(7) . . . . ? C16 C17 C28 C27 -175.8(4) . . . . ? C15 C16 C29 C30 -0.9(4) . . . . ? C17 C16 C29 C30 -179.1(3) . . . . ? C16 C29 C30 C42 1.4(5) . . . . ? C16 C29 C30 C31 177.8(3) . . . . ? C42 C30 C31 C32 136.3(4) . . . . ? C29 C30 C31 C32 -40.1(5) . . . . ? C42 C30 C31 C41 -42.0(5) . . . . ? C29 C30 C31 C41 141.6(3) . . . . ? C41 C31 C32 C33 2.9(6) . . . . ? C30 C31 C32 C33 -175.4(4) . . . . ? C31 C32 C33 C34 -0.4(6) . . . . ? C32 C33 C34 C40 -1.3(6) . . . . ? C32 C33 C34 C35 177.8(4) . . . . ? C33 C34 C35 C36 -37.9(6) . . . . ? C40 C34 C35 C36 141.2(4) . . . . ? C33 C34 C35 C38 144.3(4) . . . . ? C40 C34 C35 C38 -36.6(6) . . . . ? C38 C35 C36 C37 -0.9(6) . . . . ? C34 C35 C36 C37 -178.7(4) . . . . ? C35 C36 C37 C44 0.1(6) . . . 3_455 ? C36 C35 C38 C39 1.7(6) . . . . ? C34 C35 C38 C39 179.6(4) . . . . ? C35 C38 C39 C44 -1.9(7) . . . 3_455 ? C33 C34 C40 C41 0.6(7) . . . . ? C35 C34 C40 C41 -178.5(4) . . . . ? C34 C40 C41 C31 1.9(7) . . . . ? C32 C31 C41 C40 -3.6(6) . . . . ? C30 C31 C41 C40 174.7(4) . . . . ? C29 C30 C42 C14 -0.5(5) . . . . ? C31 C30 C42 C14 -177.0(3) . . . . ? C15 C14 C42 C30 -0.8(5) . . . . ? C11 C14 C42 C30 176.3(3) . . . . ? Co2 O4 C43 O5 -9.2(6) . . . . ? Co2 O4 C43 C44 167.7(3) . . . . ? Co1 O5 C43 O4 4.4(5) . . . . ? Co1 O5 C43 C44 -172.5(2) . . . . ? O4 C43 C44 C39 -2.8(5) . . . 3_545 ? O5 C43 C44 C39 174.4(4) . . . 3_545 ? O4 C43 C44 C37 178.0(3) . . . 3_545 ? O5 C43 C44 C37 -4.8(5) . . . 3_545 ? Co2 O6 C45 N1 175.4(6) . . . . ? C46 N1 C45 O6 -10.4(15) . . . . ? C48 N1 C45 O6 -161.1(11) . . . . ? C45 N1 C46 C47 98.3(14) . . . . ? C48 N1 C46 C47 -109.9(14) . . . . ? C45 N1 C48 C49 -113.2(13) . . . . ? C46 N1 C48 C49 95.0(16) . . . . ? Co2 O7 C50 N2 -178.2(6) . . . . ? C51 N2 C50 O7 9.1(13) . . . . ? C53 N2 C50 O7 148.3(9) . . . . ? C50 N2 C51 C52 -99.5(10) . . . . ? C53 N2 C51 C52 116.6(10) . . . . ? C50 N2 C53 C54 106.0(10) . . . . ? C51 N2 C53 C54 -112.1(10) . . . . ? Co1 O9 C55 O1 -4.2(3) . . . . ? Co1 O9 C55 C24 172.1(3) . . . 3 ? Co2 O1 C55 O9 -104.7(4) . . . . ? Co1 O1 C55 O9 4.2(3) . . . . ? Co2 O1 C55 C24 79.0(4) . . . 3 ? Co1 O1 C55 C24 -172.1(3) . . . 3 ? _diffrn_measured_fraction_theta_max 0.904 _diffrn_reflns_theta_full 30.60 _diffrn_measured_fraction_theta_full 0.904 _refine_diff_density_max 0.917 _refine_diff_density_min -0.389 _refine_diff_density_rms 0.064 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material 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 -0.006 -0.005 -0.012 10377 1417 ' ' _platon_squeeze_details ; ;