data_global _journal_name_full CrystEngComm _journal_coden_Cambridge 1350 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Dr Zhong-Min Su' _publ_contact_author_email zmsu@nenu.edu.cn _publ_section_title ; pH variation induced construction of a series of entangled frameworks based on bi- and trimetallic cores as nodes ; _publ_author_name 'Zhong-Min Su' # Attachment '- 804835-804839.cif' data_804835 _database_code_depnum_ccdc_archive 'CCDC 804835' #TrackingRef '- 804835-804839.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C42 H28 N2 O14 Zn3' _chemical_formula_sum 'C42 H28 N2 O14 Zn3' _chemical_formula_weight 980.77 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.253(5) _cell_length_b 10.665(5) _cell_length_c 10.740(5) _cell_angle_alpha 94.601(5) _cell_angle_beta 113.788(5) _cell_angle_gamma 110.685(5) _cell_volume 970.7(8) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.43 _exptl_crystal_size_mid 0.33 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.678 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 496 _exptl_absorpt_coefficient_mu 1.913 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.474 _exptl_absorpt_correction_T_max 0.795 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 5913 _diffrn_reflns_av_R_equivalents 0.0181 _diffrn_reflns_av_sigmaI/netI 0.0396 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 2.11 _diffrn_reflns_theta_max 28.31 _reflns_number_total 4307 _reflns_number_gt 3522 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+0.1569P] 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 4307 _refine_ls_number_parameters 277 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0411 _refine_ls_R_factor_gt 0.0297 _refine_ls_wR_factor_ref 0.0883 _refine_ls_wR_factor_gt 0.0820 _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_restrained_S_all 1.039 _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 0.0000 0.5000 0.0000 0.02268(10) Uani 1 2 d S . . Zn2 Zn -0.38658(3) 0.25312(3) -0.06642(3) 0.02542(9) Uani 1 1 d . . . O1 O -0.4079(2) 0.3800(2) -0.18427(19) 0.0366(4) Uani 1 1 d . . . O4 O -0.3271(2) 0.0981(2) -0.0866(2) 0.0396(5) Uani 1 1 d . . . O2 O -0.1776(2) 0.50850(18) -0.17747(18) 0.0320(4) Uani 1 1 d . . . O3 O -0.1205(2) 0.28507(18) -0.0473(2) 0.0411(5) Uani 1 1 d . . . O7 O -1.1828(2) 0.0670(2) -0.3745(2) 0.0495(6) Uani 1 1 d . . . C2 C -0.4145(3) 0.4831(2) -0.3690(2) 0.0272(5) Uani 1 1 d . . . C14 C -0.1843(3) 0.1589(3) -0.0571(3) 0.0303(5) Uani 1 1 d . . . O6 O -0.2908(2) 0.3291(2) 0.13446(19) 0.0424(5) Uani 1 1 d . . . C15 C -0.0889(3) 0.0762(3) -0.0295(3) 0.0278(5) Uani 1 1 d . . . O5 O -0.1038(2) 0.51846(19) 0.13498(18) 0.0346(4) Uani 1 1 d . . . C17 C 0.1631(3) 0.0678(3) 0.0717(3) 0.0323(6) Uani 1 1 d . . . H17 H 0.2723 0.1132 0.1196 0.039 Uiso 1 1 calc R . . C3 C -0.5747(3) 0.4411(3) -0.4238(3) 0.0352(6) Uani 1 1 d . . . H3 H -0.6257 0.4012 -0.3728 0.042 Uiso 1 1 calc R . . C9 C -0.7066(3) 0.0131(3) -0.2052(3) 0.0367(6) Uani 1 1 d . . . H9 H -0.6519 -0.0421 -0.1930 0.044 Uiso 1 1 calc R . . C12 C -1.4531(3) -0.1024(3) -0.5250(3) 0.0416(7) Uani 1 1 d . . . H12 H -1.4219 -0.1712 -0.5416 0.050 Uiso 1 1 calc R . . C11 C -1.3430(3) 0.0277(3) -0.4399(3) 0.0334(6) Uani 1 1 d . . . N1 N -0.6256(2) 0.1510(2) -0.1477(2) 0.0316(5) Uani 1 1 d . . . C7 C -0.9525(3) 0.0309(3) -0.2995(3) 0.0296(5) Uani 1 1 d . . . C13 C -1.6113(3) -0.1296(3) -0.5857(3) 0.0409(7) Uani 1 1 d . . . H13 H -1.6866 -0.2170 -0.6439 0.049 Uiso 1 1 calc R . . C21 C -0.0565(3) 0.4085(3) 0.5693(3) 0.0331(6) Uani 1 1 d . . . H21 H -0.0945 0.3467 0.6159 0.040 Uiso 1 1 calc R . . C4 C -0.6609(3) 0.4578(3) -0.5548(3) 0.0333(6) Uani 1 1 d . . . H4 H -0.7688 0.4294 -0.5910 0.040 Uiso 1 1 calc R . . C20 C -0.1371(3) 0.3803(3) 0.4246(3) 0.0342(6) Uani 1 1 d . . . H20 H -0.2294 0.2997 0.3740 0.041 Uiso 1 1 calc R . . C8 C -0.8680(3) -0.0486(3) -0.2813(3) 0.0396(7) Uani 1 1 d . . . H8 H -0.9206 -0.1440 -0.3207 0.048 Uiso 1 1 calc R . . C10 C -1.1288(3) -0.0355(3) -0.3830(3) 0.0352(6) Uani 1 1 d . . . H10A H -1.1601 -0.0751 -0.4806 0.042 Uiso 1 1 calc R . . H10B H -1.1735 -0.1092 -0.3452 0.042 Uiso 1 1 calc R . . C19 C -0.0807(3) 0.4719(3) 0.3544(2) 0.0286(5) Uani 1 1 d . . . C5 C -0.7082(3) 0.2268(3) -0.1637(3) 0.0373(6) Uani 1 1 d . . . H5 H -0.6536 0.3220 -0.1228 0.045 Uiso 1 1 calc R . . C16 C 0.0742(3) 0.1434(3) 0.0424(3) 0.0333(6) Uani 1 1 d . . . H16 H 0.1238 0.2399 0.0709 0.040 Uiso 1 1 calc R . . C1 C -0.3231(3) 0.4572(2) -0.2312(2) 0.0263(5) Uani 1 1 d . . . C18 C -0.1634(3) 0.4393(3) 0.1956(3) 0.0303(5) Uani 1 1 d . . . C6 C -0.8691(3) 0.1718(3) -0.2371(3) 0.0361(6) Uani 1 1 d . . . H6 H -0.9214 0.2287 -0.2448 0.043 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 0.01931(19) 0.02457(19) 0.01793(19) 0.00739(15) 0.00260(15) 0.00932(15) Zn2 0.01926(15) 0.03130(16) 0.02183(15) 0.00787(12) 0.00451(11) 0.01224(12) O1 0.0294(10) 0.0506(11) 0.0335(10) 0.0258(9) 0.0115(8) 0.0211(9) O4 0.0285(10) 0.0382(10) 0.0496(12) 0.0105(9) 0.0123(9) 0.0184(8) O2 0.0245(9) 0.0357(9) 0.0247(9) 0.0132(8) 0.0010(7) 0.0119(8) O3 0.0456(12) 0.0273(9) 0.0468(12) 0.0126(8) 0.0135(9) 0.0203(9) O7 0.0163(9) 0.0401(11) 0.0708(15) -0.0017(10) 0.0047(9) 0.0108(8) C2 0.0263(12) 0.0265(12) 0.0229(12) 0.0067(10) 0.0026(10) 0.0150(10) C14 0.0335(13) 0.0323(13) 0.0245(12) 0.0076(10) 0.0086(10) 0.0190(11) O6 0.0346(11) 0.0519(12) 0.0204(9) 0.0035(8) 0.0057(8) 0.0060(9) C15 0.0276(12) 0.0296(12) 0.0293(13) 0.0101(10) 0.0129(10) 0.0152(10) O5 0.0429(11) 0.0420(10) 0.0222(9) 0.0117(8) 0.0149(8) 0.0209(9) C17 0.0246(12) 0.0259(12) 0.0413(15) 0.0073(11) 0.0112(11) 0.0102(10) C3 0.0262(13) 0.0490(16) 0.0307(14) 0.0218(12) 0.0106(11) 0.0168(12) C9 0.0266(13) 0.0374(14) 0.0442(16) 0.0108(12) 0.0114(12) 0.0173(11) C12 0.0224(13) 0.0362(14) 0.0533(18) -0.0019(13) 0.0089(12) 0.0118(11) C11 0.0146(11) 0.0375(14) 0.0360(14) 0.0024(11) 0.0045(10) 0.0079(10) N1 0.0214(10) 0.0354(12) 0.0362(12) 0.0079(10) 0.0103(9) 0.0136(9) C7 0.0203(11) 0.0357(13) 0.0305(13) 0.0084(11) 0.0100(10) 0.0115(10) C13 0.0205(13) 0.0345(14) 0.0493(17) -0.0031(13) 0.0064(12) 0.0064(11) C21 0.0351(14) 0.0352(13) 0.0232(12) 0.0085(11) 0.0116(11) 0.0107(11) C4 0.0230(12) 0.0439(15) 0.0308(14) 0.0174(12) 0.0068(10) 0.0168(11) C20 0.0343(14) 0.0305(13) 0.0262(13) 0.0021(10) 0.0093(11) 0.0080(11) C8 0.0273(13) 0.0341(14) 0.0506(18) 0.0048(13) 0.0137(12) 0.0120(11) C10 0.0222(12) 0.0407(15) 0.0388(15) 0.0078(12) 0.0107(11) 0.0136(11) C19 0.0315(13) 0.0337(13) 0.0204(11) 0.0062(10) 0.0105(10) 0.0155(11) C5 0.0239(13) 0.0314(13) 0.0490(17) 0.0048(12) 0.0122(12) 0.0101(11) C16 0.0305(13) 0.0216(11) 0.0442(16) 0.0082(11) 0.0149(12) 0.0101(10) C1 0.0263(12) 0.0288(12) 0.0212(11) 0.0081(10) 0.0049(10) 0.0156(10) C18 0.0308(13) 0.0390(14) 0.0221(12) 0.0072(11) 0.0098(10) 0.0189(11) C6 0.0242(13) 0.0382(14) 0.0467(16) 0.0112(12) 0.0142(12) 0.0167(11) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 O2 2.0738(17) . ? Zn1 O2 2.0738(17) 2_565 ? Zn1 O3 2.084(2) 2_565 ? Zn1 O3 2.084(2) . ? Zn1 O5 2.150(2) . ? Zn1 O5 2.150(2) 2_565 ? Zn2 O6 1.930(2) . ? Zn2 O1 1.9342(18) . ? Zn2 O4 1.979(2) . ? Zn2 N1 2.047(2) . ? Zn2 C14 2.577(3) . ? O1 C1 1.265(3) . ? O4 C14 1.259(3) . ? O2 C1 1.240(3) . ? O3 C14 1.245(3) . ? O7 C11 1.379(3) . ? O7 C10 1.401(3) . ? C2 C3 1.380(3) . ? C2 C4 1.382(4) 2_464 ? C2 C1 1.508(3) . ? C14 C15 1.496(3) . ? O6 C18 1.272(3) . ? C15 C17 1.389(4) 2 ? C15 C16 1.389(3) . ? O5 C18 1.247(3) . ? C17 C16 1.382(4) . ? C17 C15 1.389(4) 2 ? C17 H17 0.9300 . ? C3 C4 1.393(3) . ? C3 H3 0.9300 . ? C9 N1 1.345(3) . ? C9 C8 1.376(4) . ? C9 H9 0.9300 . ? C12 C11 1.376(4) . ? C12 C13 1.387(4) . ? C12 H12 0.9300 . ? C11 C13 1.376(4) 2_254 ? N1 C5 1.338(3) . ? C7 C6 1.381(4) . ? C7 C8 1.384(4) . ? C7 C10 1.503(3) . ? C13 C11 1.376(4) 2_254 ? C13 H13 0.9300 . ? C21 C20 1.379(3) . ? C21 C19 1.383(4) 2_566 ? C21 H21 0.9300 . ? C4 C2 1.382(4) 2_464 ? C4 H4 0.9300 . ? C20 C19 1.388(4) . ? C20 H20 0.9300 . ? C8 H8 0.9300 . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C19 C21 1.383(4) 2_566 ? C19 C18 1.510(3) . ? C5 C6 1.370(4) . ? C5 H5 0.9300 . ? C16 H16 0.9300 . ? C6 H6 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 O2 Zn1 O2 180.00(10) . 2_565 ? O2 Zn1 O3 88.74(7) . 2_565 ? O2 Zn1 O3 91.26(7) 2_565 2_565 ? O2 Zn1 O3 91.26(7) . . ? O2 Zn1 O3 88.74(7) 2_565 . ? O3 Zn1 O3 180.0 2_565 . ? O2 Zn1 O5 94.90(8) . . ? O2 Zn1 O5 85.10(8) 2_565 . ? O3 Zn1 O5 91.67(8) 2_565 . ? O3 Zn1 O5 88.33(8) . . ? O2 Zn1 O5 85.10(8) . 2_565 ? O2 Zn1 O5 94.90(8) 2_565 2_565 ? O3 Zn1 O5 88.33(8) 2_565 2_565 ? O3 Zn1 O5 91.67(8) . 2_565 ? O5 Zn1 O5 180.0 . 2_565 ? O6 Zn2 O1 117.39(9) . . ? O6 Zn2 O4 104.45(9) . . ? O1 Zn2 O4 128.21(9) . . ? O6 Zn2 N1 110.30(9) . . ? O1 Zn2 N1 91.31(8) . . ? O4 Zn2 N1 101.90(9) . . ? O6 Zn2 C14 95.58(9) . . ? O1 Zn2 C14 114.32(8) . . ? O4 Zn2 C14 28.40(8) . . ? N1 Zn2 C14 129.82(9) . . ? C1 O1 Zn2 135.59(16) . . ? C14 O4 Zn2 103.26(16) . . ? C1 O2 Zn1 134.83(16) . . ? C14 O3 Zn1 171.89(19) . . ? C11 O7 C10 118.0(2) . . ? C3 C2 C4 119.6(2) . 2_464 ? C3 C2 C1 120.5(2) . . ? C4 C2 C1 119.9(2) 2_464 . ? O3 C14 O4 122.1(2) . . ? O3 C14 C15 119.6(2) . . ? O4 C14 C15 118.3(2) . . ? O3 C14 Zn2 74.53(15) . . ? O4 C14 Zn2 48.35(13) . . ? C15 C14 Zn2 162.64(18) . . ? C18 O6 Zn2 119.98(17) . . ? C17 C15 C16 119.9(2) 2 . ? C17 C15 C14 120.1(2) 2 . ? C16 C15 C14 120.0(2) . . ? C18 O5 Zn1 134.45(18) . . ? C16 C17 C15 119.8(2) . 2 ? C16 C17 H17 120.1 . . ? C15 C17 H17 120.1 2 . ? C2 C3 C4 120.6(2) . . ? C2 C3 H3 119.7 . . ? C4 C3 H3 119.7 . . ? N1 C9 C8 121.9(2) . . ? N1 C9 H9 119.0 . . ? C8 C9 H9 119.0 . . ? C11 C12 C13 119.2(3) . . ? C11 C12 H12 120.4 . . ? C13 C12 H12 120.4 . . ? C12 C11 C13 120.6(2) . 2_254 ? C12 C11 O7 124.4(2) . . ? C13 C11 O7 115.0(2) 2_254 . ? C5 N1 C9 117.5(2) . . ? C5 N1 Zn2 118.16(18) . . ? C9 N1 Zn2 123.59(17) . . ? C6 C7 C8 117.6(2) . . ? C6 C7 C10 121.8(2) . . ? C8 C7 C10 120.6(2) . . ? C11 C13 C12 120.2(2) 2_254 . ? C11 C13 H13 119.9 2_254 . ? C12 C13 H13 119.9 . . ? C20 C21 C19 120.4(2) . 2_566 ? C20 C21 H21 119.8 . . ? C19 C21 H21 119.8 2_566 . ? C2 C4 C3 119.8(2) 2_464 . ? C2 C4 H4 120.1 2_464 . ? C3 C4 H4 120.1 . . ? C21 C20 C19 120.1(2) . . ? C21 C20 H20 119.9 . . ? C19 C20 H20 119.9 . . ? C9 C8 C7 120.2(3) . . ? C9 C8 H8 119.9 . . ? C7 C8 H8 119.9 . . ? O7 C10 C7 108.1(2) . . ? O7 C10 H10A 110.1 . . ? C7 C10 H10A 110.1 . . ? O7 C10 H10B 110.1 . . ? C7 C10 H10B 110.1 . . ? H10A C10 H10B 108.4 . . ? C21 C19 C20 119.5(2) 2_566 . ? C21 C19 C18 119.6(2) 2_566 . ? C20 C19 C18 120.8(2) . . ? N1 C5 C6 123.5(3) . . ? N1 C5 H5 118.2 . . ? C6 C5 H5 118.2 . . ? C17 C16 C15 120.4(2) . . ? C17 C16 H16 119.8 . . ? C15 C16 H16 119.8 . . ? O2 C1 O1 126.8(2) . . ? O2 C1 C2 118.9(2) . . ? O1 C1 C2 114.3(2) . . ? O5 C18 O6 125.4(2) . . ? O5 C18 C19 119.3(2) . . ? O6 C18 C19 115.3(2) . . ? C5 C6 C7 119.2(2) . . ? C5 C6 H6 120.4 . . ? C7 C6 H6 120.4 . . ? 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 Zn2 O1 C1 88.7(3) . . . . ? O4 Zn2 O1 C1 -51.3(3) . . . . ? N1 Zn2 O1 C1 -157.6(3) . . . . ? C14 Zn2 O1 C1 -22.1(3) . . . . ? O6 Zn2 O4 C14 -74.59(18) . . . . ? O1 Zn2 O4 C14 69.25(19) . . . . ? N1 Zn2 O4 C14 170.54(16) . . . . ? O2 Zn1 O2 C1 116(100) 2_565 . . . ? O3 Zn1 O2 C1 -133.5(2) 2_565 . . . ? O3 Zn1 O2 C1 46.5(2) . . . . ? O5 Zn1 O2 C1 -41.9(2) . . . . ? O5 Zn1 O2 C1 138.1(2) 2_565 . . . ? O2 Zn1 O3 C14 -146.2(14) . . . . ? O2 Zn1 O3 C14 33.8(14) 2_565 . . . ? O3 Zn1 O3 C14 119(92) 2_565 . . . ? O5 Zn1 O3 C14 -51.3(14) . . . . ? O5 Zn1 O3 C14 128.7(14) 2_565 . . . ? Zn1 O3 C14 O4 101.9(13) . . . . ? Zn1 O3 C14 C15 -76.4(14) . . . . ? Zn1 O3 C14 Zn2 92.7(14) . . . . ? Zn2 O4 C14 O3 -11.9(3) . . . . ? Zn2 O4 C14 C15 166.37(19) . . . . ? O6 Zn2 C14 O3 -80.16(15) . . . . ? O1 Zn2 C14 O3 43.29(17) . . . . ? O4 Zn2 C14 O3 169.6(3) . . . . ? N1 Zn2 C14 O3 157.47(14) . . . . ? O6 Zn2 C14 O4 110.28(17) . . . . ? O1 Zn2 C14 O4 -126.26(17) . . . . ? N1 Zn2 C14 O4 -12.1(2) . . . . ? O6 Zn2 C14 C15 66.2(6) . . . . ? O1 Zn2 C14 C15 -170.3(6) . . . . ? O4 Zn2 C14 C15 -44.1(6) . . . . ? N1 Zn2 C14 C15 -56.1(6) . . . . ? O1 Zn2 O6 C18 -47.5(2) . . . . ? O4 Zn2 O6 C18 101.0(2) . . . . ? N1 Zn2 O6 C18 -150.2(2) . . . . ? C14 Zn2 O6 C18 73.6(2) . . . . ? O3 C14 C15 C17 -164.6(3) . . . 2 ? O4 C14 C15 C17 17.1(4) . . . 2 ? Zn2 C14 C15 C17 53.2(7) . . . 2 ? O3 C14 C15 C16 17.3(4) . . . . ? O4 C14 C15 C16 -161.0(2) . . . . ? Zn2 C14 C15 C16 -124.8(6) . . . . ? O2 Zn1 O5 C18 112.4(2) . . . . ? O2 Zn1 O5 C18 -67.6(2) 2_565 . . . ? O3 Zn1 O5 C18 -158.7(2) 2_565 . . . ? O3 Zn1 O5 C18 21.3(2) . . . . ? O5 Zn1 O5 C18 -55(100) 2_565 . . . ? C4 C2 C3 C4 -0.1(5) 2_464 . . . ? C1 C2 C3 C4 -176.4(2) . . . . ? C13 C12 C11 C13 0.4(5) . . . 2_254 ? C13 C12 C11 O7 -179.7(3) . . . . ? C10 O7 C11 C12 -6.9(4) . . . . ? C10 O7 C11 C13 173.0(3) . . . 2_254 ? C8 C9 N1 C5 1.9(4) . . . . ? C8 C9 N1 Zn2 -168.0(2) . . . . ? O6 Zn2 N1 C5 76.1(2) . . . . ? O1 Zn2 N1 C5 -43.9(2) . . . . ? O4 Zn2 N1 C5 -173.5(2) . . . . ? C14 Zn2 N1 C5 -167.61(19) . . . . ? O6 Zn2 N1 C9 -114.1(2) . . . . ? O1 Zn2 N1 C9 125.9(2) . . . . ? O4 Zn2 N1 C9 -3.6(2) . . . . ? C14 Zn2 N1 C9 2.2(3) . . . . ? C11 C12 C13 C11 -0.4(5) . . . 2_254 ? C2 C3 C4 C2 0.1(5) . . . 2_464 ? C19 C21 C20 C19 0.1(5) 2_566 . . . ? N1 C9 C8 C7 -0.8(5) . . . . ? C6 C7 C8 C9 -0.9(4) . . . . ? C10 C7 C8 C9 179.7(3) . . . . ? C11 O7 C10 C7 -177.7(2) . . . . ? C6 C7 C10 O7 -3.9(4) . . . . ? C8 C7 C10 O7 175.4(3) . . . . ? C21 C20 C19 C21 -0.1(5) . . . 2_566 ? C21 C20 C19 C18 177.1(2) . . . . ? C9 N1 C5 C6 -1.3(4) . . . . ? Zn2 N1 C5 C6 169.1(2) . . . . ? C15 C17 C16 C15 -0.2(4) 2 . . . ? C17 C15 C16 C17 0.2(4) 2 . . . ? C14 C15 C16 C17 178.2(2) . . . . ? Zn1 O2 C1 O1 1.1(4) . . . . ? Zn1 O2 C1 C2 -176.97(17) . . . . ? Zn2 O1 C1 O2 -26.1(4) . . . . ? Zn2 O1 C1 C2 152.06(19) . . . . ? C3 C2 C1 O2 -172.7(2) . . . . ? C4 C2 C1 O2 11.0(4) 2_464 . . . ? C3 C2 C1 O1 9.0(4) . . . . ? C4 C2 C1 O1 -167.3(2) 2_464 . . . ? Zn1 O5 C18 O6 -67.0(4) . . . . ? Zn1 O5 C18 C19 112.3(3) . . . . ? Zn2 O6 C18 O5 12.1(4) . . . . ? Zn2 O6 C18 C19 -167.21(17) . . . . ? C21 C19 C18 O5 2.4(4) 2_566 . . . ? C20 C19 C18 O5 -174.8(3) . . . . ? C21 C19 C18 O6 -178.2(3) 2_566 . . . ? C20 C19 C18 O6 4.6(4) . . . . ? N1 C5 C6 C7 -0.4(5) . . . . ? C8 C7 C6 C5 1.5(4) . . . . ? C10 C7 C6 C5 -179.1(3) . . . . ? _diffrn_measured_fraction_theta_max 0.890 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.985 _refine_diff_density_max 0.382 _refine_diff_density_min -0.339 _refine_diff_density_rms 0.070 data_804836 _database_code_depnum_ccdc_archive 'CCDC 804836' #TrackingRef '- 804835-804839.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C34 H24 N2 O11 Zn2' _chemical_formula_sum 'C34 H24 N2 O11 Zn2' _chemical_formula_weight 767.33 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C2/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 15.236(5) _cell_length_b 13.873(5) _cell_length_c 15.344(5) _cell_angle_alpha 90.00 _cell_angle_beta 109.954(5) _cell_angle_gamma 90.00 _cell_volume 3048.5(18) _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 yellow _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.2 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.672 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1560 _exptl_absorpt_coefficient_mu 1.643 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.558 _exptl_absorpt_correction_T_max 0.721 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 8663 _diffrn_reflns_av_R_equivalents 0.0317 _diffrn_reflns_av_sigmaI/netI 0.0429 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.04 _diffrn_reflns_theta_max 26.88 _reflns_number_total 3279 _reflns_number_gt 2394 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^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 3279 _refine_ls_number_parameters 222 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0635 _refine_ls_R_factor_gt 0.0418 _refine_ls_wR_factor_ref 0.1355 _refine_ls_wR_factor_gt 0.1199 _refine_ls_goodness_of_fit_ref 0.902 _refine_ls_restrained_S_all 0.902 _refine_ls_shift/su_max 0.011 _refine_ls_shift/su_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.33302(3) 0.15132(3) 0.03487(3) 0.03336(16) Uani 1 1 d . . . O1 O 0.35246(19) 0.0192(2) 0.1598(2) 0.0583(8) Uani 1 1 d . . . O2 O 0.2326(2) 0.0673(2) 0.04130(19) 0.0591(8) Uani 1 1 d . . . O3 O 0.28639(17) -0.18300(19) 0.40133(16) 0.0430(6) Uani 1 1 d . . . O7 O 0.14527(16) -0.24837(18) 0.36851(17) 0.0438(6) Uani 1 1 d . . . O8 O 0.8074(2) 0.1478(3) 0.1818(2) 0.0786(12) Uani 1 1 d . . . N1 N 0.4667(2) 0.1262(2) 0.0438(2) 0.0365(6) Uani 1 1 d . . . C1 C 0.4991(3) 0.1425(3) -0.0262(3) 0.0489(10) Uani 1 1 d . . . H1 H 0.4565 0.1548 -0.0850 0.059 Uiso 1 1 calc R . . C2 C 0.5927(3) 0.1416(3) -0.0142(3) 0.0574(12) Uani 1 1 d . . . H2 H 0.6124 0.1518 -0.0645 0.069 Uiso 1 1 calc R . . C3 C 0.6241(3) 0.1059(3) 0.1430(3) 0.0494(9) Uani 1 1 d . . . H3 H 0.6654 0.0926 0.2022 0.059 Uiso 1 1 calc R . . C4 C 0.5299(3) 0.1060(3) 0.1261(3) 0.0459(9) Uani 1 1 d . . . H4 H 0.5089 0.0912 0.1748 0.055 Uiso 1 1 calc R . . C5 C 0.6573(3) 0.1254(3) 0.0728(3) 0.0484(9) Uani 1 1 d . . . C6 C 0.9033(3) 0.1460(3) 0.2117(3) 0.0594(12) Uani 1 1 d . . . C7 C 0.9452(3) 0.1461(4) 0.3050(4) 0.0840(19) Uani 1 1 d . . . H7 H 0.9093 0.1468 0.3433 0.101 Uiso 1 1 calc R . . C8 C 0.9564(3) 0.1453(4) 0.1560(4) 0.0859(19) Uani 1 1 d . . . H8 H 0.9277 0.1442 0.0919 0.103 Uiso 1 1 calc R . . C11 C 0.7608(3) 0.1287(4) 0.0892(3) 0.0688(14) Uani 1 1 d . . . H11A H 0.7813 0.0674 0.0725 0.083 Uiso 1 1 calc R . . H11B H 0.7742 0.1786 0.0512 0.083 Uiso 1 1 calc R . . C19 C 0.2042(3) -0.0485(3) 0.1418(2) 0.0407(8) Uani 1 1 d . . . C20 C 0.2344(2) -0.0956(2) 0.2265(2) 0.0375(8) Uani 1 1 d . . . H20 H 0.2961 -0.0889 0.2653 0.045 Uiso 1 1 calc R . . C21 C 0.1130(3) -0.0601(3) 0.0834(3) 0.0502(10) Uani 1 1 d . . . H21 H 0.0920 -0.0273 0.0272 0.060 Uiso 1 1 calc R . . C22 C 0.0524(3) -0.1203(3) 0.1082(3) 0.0581(11) Uani 1 1 d . . . H22 H -0.0082 -0.1298 0.0677 0.070 Uiso 1 1 calc R . . C23 C 0.0827(3) -0.1657(3) 0.1929(3) 0.0469(9) Uani 1 1 d . . . H23 H 0.0420 -0.2056 0.2096 0.056 Uiso 1 1 calc R . . C24 C 0.1739(2) -0.1526(2) 0.2543(2) 0.0361(8) Uani 1 1 d . . . C25 C 0.2044(2) -0.1980(2) 0.3476(2) 0.0341(7) Uani 1 1 d . . . C26 C 0.2691(3) 0.0164(3) 0.1142(3) 0.0444(9) Uani 1 1 d . . . O2W O 0.0000 0.3858(8) 0.2500 0.210(5) Uani 1 2 d S . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.0293(2) 0.0400(3) 0.0301(2) -0.00226(15) 0.00921(16) 0.00019(16) O1 0.0451(17) 0.077(2) 0.0575(18) 0.0031(15) 0.0240(14) -0.0151(14) O2 0.070(2) 0.0620(18) 0.0424(16) 0.0089(13) 0.0160(14) -0.0239(15) O3 0.0360(13) 0.0629(16) 0.0288(13) -0.0009(11) 0.0093(10) -0.0037(12) O7 0.0355(13) 0.0538(16) 0.0394(14) 0.0154(11) 0.0096(11) -0.0015(11) O8 0.0310(16) 0.133(4) 0.063(2) -0.0290(19) 0.0056(15) 0.0008(16) N1 0.0313(15) 0.0435(16) 0.0340(15) 0.0003(12) 0.0102(12) 0.0023(12) C1 0.0338(19) 0.079(3) 0.031(2) -0.0006(17) 0.0074(15) 0.0015(18) C2 0.033(2) 0.105(4) 0.035(2) -0.003(2) 0.0117(17) 0.003(2) C3 0.0350(19) 0.066(3) 0.039(2) 0.0073(18) 0.0030(16) 0.0042(18) C4 0.041(2) 0.061(2) 0.035(2) 0.0052(17) 0.0120(16) 0.0013(18) C5 0.0337(19) 0.065(2) 0.041(2) -0.0101(18) 0.0058(16) 0.0062(17) C6 0.0290(19) 0.088(3) 0.053(3) -0.012(2) 0.0043(18) -0.0058(19) C7 0.037(2) 0.148(6) 0.065(3) 0.009(3) 0.015(2) -0.011(3) C8 0.040(3) 0.153(6) 0.054(3) -0.024(3) 0.001(2) 0.013(3) C11 0.034(2) 0.115(4) 0.052(3) -0.014(3) 0.0088(19) 0.005(2) C19 0.045(2) 0.044(2) 0.0333(18) -0.0001(15) 0.0136(15) -0.0053(16) C20 0.0347(18) 0.044(2) 0.0328(18) -0.0028(14) 0.0098(14) -0.0080(15) C21 0.051(2) 0.060(2) 0.035(2) 0.0142(17) 0.0080(17) -0.0079(19) C22 0.042(2) 0.073(3) 0.046(2) 0.011(2) -0.0011(18) -0.013(2) C23 0.039(2) 0.055(2) 0.043(2) 0.0077(17) 0.0098(17) -0.0131(17) C24 0.0365(18) 0.0385(18) 0.0327(18) 0.0011(13) 0.0111(15) -0.0037(14) C25 0.0339(18) 0.0381(18) 0.0305(17) 0.0001(14) 0.0111(14) 0.0018(14) C26 0.057(2) 0.045(2) 0.036(2) -0.0065(16) 0.0220(18) -0.0114(17) O2W 0.226(12) 0.194(9) 0.176(10) 0.000 0.024(8) 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 O2 1.952(3) . ? Zn1 O7 1.977(2) 4 ? Zn1 O3 1.976(2) 6 ? Zn1 N1 2.025(3) . ? Zn1 C26 2.597(4) . ? Zn1 O1 2.595(3) . ? O1 C26 1.223(5) . ? O2 C26 1.279(5) . ? O3 C25 1.257(4) . ? O3 Zn1 1.976(2) 6_556 ? O7 C25 1.264(4) . ? O7 Zn1 1.977(2) 4_545 ? O8 C11 1.380(5) . ? O8 C6 1.375(5) . ? N1 C4 1.331(4) . ? N1 C1 1.344(5) . ? C1 C2 1.375(5) . ? C1 H1 0.9300 . ? C2 C5 1.380(5) . ? C2 H2 0.9300 . ? C3 C5 1.365(5) . ? C3 C4 1.369(5) . ? C3 H3 0.9300 . ? C4 H4 0.9300 . ? C5 C11 1.511(5) . ? C6 C8 1.363(7) . ? C6 C7 1.355(7) . ? C7 C8 1.411(7) 2_755 ? C7 H7 0.9300 . ? C8 C7 1.411(7) 2_755 ? C8 H8 0.9300 . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C19 C20 1.385(5) . ? C19 C21 1.382(5) . ? C19 C26 1.502(5) . ? C20 C24 1.386(4) . ? C20 H20 0.9300 . ? C21 C22 1.391(5) . ? C21 H21 0.9300 . ? C22 C23 1.375(5) . ? C22 H22 0.9300 . ? C23 C24 1.401(5) . ? C23 H23 0.9300 . ? C24 C25 1.486(5) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O2 Zn1 O7 108.40(12) . 4 ? O2 Zn1 O3 100.05(11) . 6 ? O7 Zn1 O3 122.01(11) 4 6 ? O2 Zn1 N1 132.97(13) . . ? O7 Zn1 N1 99.41(11) 4 . ? O3 Zn1 N1 96.07(11) 6 . ? O2 Zn1 C26 28.40(12) . . ? O7 Zn1 C26 98.60(11) 4 . ? O3 Zn1 C26 125.94(12) 6 . ? N1 Zn1 C26 111.95(13) . . ? O2 Zn1 O1 55.59(11) . . ? O7 Zn1 O1 89.74(11) 4 . ? O3 Zn1 O1 146.44(10) 6 . ? N1 Zn1 O1 88.29(10) . . ? C26 Zn1 O1 27.26(10) . . ? C26 O1 Zn1 76.5(2) . . ? C26 O2 Zn1 105.1(2) . . ? C25 O3 Zn1 129.9(2) . 6_556 ? C25 O7 Zn1 128.9(2) . 4_545 ? C11 O8 C6 117.0(4) . . ? C4 N1 C1 116.8(3) . . ? C4 N1 Zn1 119.0(2) . . ? C1 N1 Zn1 123.5(2) . . ? N1 C1 C2 122.6(4) . . ? N1 C1 H1 118.7 . . ? C2 C1 H1 118.7 . . ? C5 C2 C1 119.7(4) . . ? C5 C2 H2 120.1 . . ? C1 C2 H2 120.1 . . ? C5 C3 C4 119.9(4) . . ? C5 C3 H3 120.1 . . ? C4 C3 H3 120.1 . . ? N1 C4 C3 123.5(3) . . ? N1 C4 H4 118.3 . . ? C3 C4 H4 118.3 . . ? C3 C5 C2 117.5(4) . . ? C3 C5 C11 121.5(4) . . ? C2 C5 C11 121.0(4) . . ? C8 C6 C7 119.8(4) . . ? C8 C6 O8 125.6(4) . . ? C7 C6 O8 114.6(4) . . ? C6 C7 C8 119.8(5) . 2_755 ? C6 C7 H7 120.1 . . ? C8 C7 H7 120.1 2_755 . ? C6 C8 C7 120.4(5) . 2_755 ? C6 C8 H8 119.8 . . ? C7 C8 H8 119.8 2_755 . ? O8 C11 C5 108.5(4) . . ? O8 C11 H11A 110.0 . . ? C5 C11 H11A 110.0 . . ? O8 C11 H11B 110.0 . . ? C5 C11 H11B 110.0 . . ? H11A C11 H11B 108.4 . . ? C20 C19 C21 119.5(3) . . ? C20 C19 C26 120.5(3) . . ? C21 C19 C26 120.0(3) . . ? C19 C20 C24 121.0(3) . . ? C19 C20 H20 119.5 . . ? C24 C20 H20 119.5 . . ? C22 C21 C19 120.4(4) . . ? C22 C21 H21 119.8 . . ? C19 C21 H21 119.8 . . ? C23 C22 C21 119.6(4) . . ? C23 C22 H22 120.2 . . ? C21 C22 H22 120.2 . . ? C22 C23 C24 120.8(3) . . ? C22 C23 H23 119.6 . . ? C24 C23 H23 119.6 . . ? C20 C24 C23 118.6(3) . . ? C20 C24 C25 121.1(3) . . ? C23 C24 C25 120.3(3) . . ? O3 C25 O7 124.0(3) . . ? O3 C25 C24 118.3(3) . . ? O7 C25 C24 117.6(3) . . ? O1 C26 O2 122.6(4) . . ? O1 C26 C19 120.9(4) . . ? O2 C26 C19 116.5(3) . . ? O1 C26 Zn1 76.3(2) . . ? O2 C26 Zn1 46.54(18) . . ? C19 C26 Zn1 162.4(3) . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 26.88 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 0.743 _refine_diff_density_min -0.702 _refine_diff_density_rms 0.078 data_804837 _database_code_depnum_ccdc_archive 'CCDC 804837' #TrackingRef '- 804835-804839.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C54 H40 N4 O17 Zn2' _chemical_formula_sum 'C54 H40 N4 O17 Zn2' _chemical_formula_weight 1147.68 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2840 1.4300 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P21/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 26.912(5) _cell_length_b 14.301(5) _cell_length_c 13.659(5) _cell_angle_alpha 90.00 _cell_angle_beta 98.357(5) _cell_angle_gamma 90.00 _cell_volume 5201(3) _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 ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.47 _exptl_crystal_size_mid 0.37 _exptl_crystal_size_min 0.21 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.466 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2352 _exptl_absorpt_coefficient_mu 1.000 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 30392 _diffrn_reflns_av_R_equivalents 0.1622 _diffrn_reflns_av_sigmaI/netI 0.1981 _diffrn_reflns_limit_h_min -34 _diffrn_reflns_limit_h_max 31 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.53 _diffrn_reflns_theta_max 27.59 _reflns_number_total 11709 _reflns_number_gt 5054 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0548P)^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 11709 _refine_ls_number_parameters 686 _refine_ls_number_restraints 339 _refine_ls_R_factor_all 0.1639 _refine_ls_R_factor_gt 0.0695 _refine_ls_wR_factor_ref 0.1941 _refine_ls_wR_factor_gt 0.1681 _refine_ls_goodness_of_fit_ref 1.020 _refine_ls_restrained_S_all 2.573 _refine_ls_shift/su_max 0.005 _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 C3 C 0.3848(5) 0.7870(12) -0.0367(10) 0.0298(17) Uani 1 1 d U . . H3 H 0.4046 0.8289 -0.0659 0.036 Uiso 1 1 calc R . . C5 C 0.2437(5) 0.2346(12) 0.0175(11) 0.0336(17) Uani 1 1 d U . . H5 H 0.2784 0.2410 0.0231 0.040 Uiso 1 1 calc R . . C6 C 0.3038(5) 0.7389(11) -0.0032(10) 0.0290(17) Uani 1 1 d U . . H6 H 0.2692 0.7465 -0.0118 0.035 Uiso 1 1 calc R . . C7 C 0.3328(5) 0.7971(12) -0.0527(10) 0.0292(17) Uani 1 1 d U . . C9 C 0.2165(5) 0.2948(12) 0.0711(11) 0.0342(17) Uani 1 1 d U . . C10 C 0.2200(5) 0.1665(12) -0.0430(11) 0.0342(17) Uani 1 1 d U . . C11 C 0.3261(5) 0.6689(11) 0.0596(10) 0.0295(16) Uani 1 1 d U . . C14 C 0.2956(5) 0.6090(12) 0.1196(11) 0.030(2) Uani 1 1 d U . . C15 C 0.4076(5) 0.7156(12) 0.0220(10) 0.0306(16) Uani 1 1 d U . . C16 C 0.1644(5) 0.2820(12) 0.0620(11) 0.0357(17) Uani 1 1 d U . . H16 H 0.1458 0.3217 0.0965 0.043 Uiso 1 1 calc R . . C17 C 0.6309(5) 0.4201(13) 0.3147(12) 0.043(2) Uani 1 1 d U . . C18 C 0.1678(5) 0.1555(13) -0.0497(11) 0.0359(17) Uani 1 1 d U . . H18 H 0.1516 0.1093 -0.0903 0.043 Uiso 1 1 calc R . . C19 C 0.2476(5) 0.1061(13) -0.1074(11) 0.034(2) Uani 1 1 d U . . C20 C 0.3777(5) 0.6560(12) 0.0707(10) 0.0302(16) Uani 1 1 d U . . H20 H 0.3925 0.6079 0.1105 0.036 Uiso 1 1 calc R . . C21 C 0.3090(5) 0.6279(12) 0.3811(10) 0.029(4) Uani 1 1 d . . . C23 C 0.4629(5) 0.7008(12) 0.0312(11) 0.032(2) Uani 1 1 d U . . C24 C 0.7340(5) 0.4136(14) 0.3356(12) 0.043(2) Uani 1 1 d U D . C25 C -0.3213(6) 0.6182(15) 0.1603(14) 0.053(2) Uani 1 1 d U . . C26 C 0.1401(5) 0.2134(13) 0.0044(11) 0.0370(17) Uani 1 1 d U . . C27 C 0.6544(5) 0.3636(14) 0.2546(12) 0.043(2) Uani 1 1 d U . . H27 H 0.6357 0.3278 0.2057 0.052 Uiso 1 1 calc R . . C28 C 0.4950(5) 0.3866(15) 0.2558(12) 0.049(2) Uani 1 1 d U . . C29 C 0.2412(5) 0.3696(13) 0.1364(11) 0.034(2) Uani 1 1 d U . . C30 C 0.7107(5) 0.4709(13) 0.3941(12) 0.043(2) Uani 1 1 d U . . H30 H 0.7298 0.5078 0.4415 0.052 Uiso 1 1 calc R . . C32 C -0.2657(5) 0.6314(15) 0.1905(13) 0.052(3) Uani 1 1 d U . . H32A H -0.2567 0.6960 0.1806 0.062 Uiso 1 1 calc R . . H32B H -0.2566 0.6164 0.2600 0.062 Uiso 1 1 calc R . . C33 C 0.8659(11) 0.382(3) 0.430(2) 0.120(5) Uiso 1 1 d U . . C34 C 0.4568(5) 0.3571(14) 0.1827(12) 0.048(2) Uani 1 1 d U . . H34 H 0.4645 0.3286 0.1256 0.058 Uiso 1 1 calc R . . C35 C -0.1879(6) 0.5775(18) 0.1487(15) 0.071(3) Uani 1 1 d U . . C36 C 0.4080(5) 0.3703(14) 0.1954(12) 0.048(3) Uani 1 1 d U . . H36 H 0.3828 0.3497 0.1463 0.058 Uiso 1 1 calc R . . C37 C 0.6589(5) 0.4751(14) 0.3839(12) 0.043(2) Uani 1 1 d U . . H37 H 0.6432 0.5149 0.4237 0.052 Uiso 1 1 calc R . . C38 C 0.7064(5) 0.3603(14) 0.2675(12) 0.043(2) Uani 1 1 d U . . H38 H 0.7224 0.3205 0.2282 0.052 Uiso 1 1 calc R . . C39 C -0.1118(6) 0.5227(18) 0.1042(15) 0.073(3) Uani 1 1 d U . . H39 H -0.0949 0.4818 0.0677 0.087 Uiso 1 1 calc R . . C41 C 0.0846(6) 0.2017(13) -0.0022(12) 0.039(2) Uani 1 1 d U . . C42 C 0.5482(5) 0.3716(15) 0.2417(12) 0.049(3) Uani 1 1 d U . . H42A H 0.5573 0.3064 0.2529 0.058 Uiso 1 1 calc R . . H42B H 0.5528 0.3878 0.1747 0.058 Uiso 1 1 calc R . . C43 C -0.3422(6) 0.5654(15) 0.0844(14) 0.054(2) Uani 1 1 d U . . H43 H -0.3218 0.5337 0.0460 0.065 Uiso 1 1 calc R . . C44 C 0.4814(5) 0.4297(14) 0.3365(13) 0.050(2) Uani 1 1 d U . . H44 H 0.5059 0.4519 0.3862 0.060 Uiso 1 1 calc R . . C45 C -0.3529(5) 0.6598(15) 0.2188(14) 0.054(2) Uani 1 1 d U . . H45 H -0.3399 0.6920 0.2761 0.065 Uiso 1 1 calc R . . C46 C 0.4308(5) 0.4408(15) 0.3449(13) 0.050(3) Uani 1 1 d U . . H46 H 0.4223 0.4697 0.4012 0.061 Uiso 1 1 calc R . . C47 C -0.1616(6) 0.6414(18) 0.2107(15) 0.072(3) Uani 1 1 d U . . H47 H -0.1784 0.6835 0.2461 0.086 Uiso 1 1 calc R . . C48 C -0.1638(6) 0.5186(18) 0.0925(15) 0.072(3) Uani 1 1 d U . . H48 H -0.1817 0.4772 0.0481 0.087 Uiso 1 1 calc R . . C49A C 0.1183(19) 0.524(5) 0.222(6) 0.092(4) Uiso 0.54(8) 1 d PU A 1 H49A H 0.1287 0.4620 0.2170 0.110 Uiso 0.54(8) 1 calc PR A 1 C49B C 0.118(2) 0.545(5) 0.172(7) 0.092(4) Uiso 0.46(8) 1 d PU A 2 H49B H 0.1279 0.4950 0.1350 0.111 Uiso 0.46(8) 1 calc PR A 2 C50 C -0.3948(6) 0.5575(15) 0.0623(14) 0.054(3) Uani 1 1 d U . . H50 H -0.4085 0.5190 0.0104 0.065 Uiso 1 1 calc R . . C51 C -0.1090(6) 0.6424(18) 0.2202(15) 0.072(3) Uani 1 1 d U . . H51 H -0.0909 0.6841 0.2640 0.086 Uiso 1 1 calc R . . C52 C -0.4043(6) 0.6523(15) 0.1897(14) 0.055(3) Uani 1 1 d U . . H52 H -0.4254 0.6839 0.2267 0.066 Uiso 1 1 calc R . . C53 C -0.0844(6) 0.5839(18) 0.1669(15) 0.072(3) Uani 1 1 d U . . C56 C -0.0061(8) 0.651(2) 0.2221(19) 0.093(4) Uani 1 1 d U . . H56A H -0.0128 0.6543 0.2899 0.112 Uiso 1 1 calc R . . H56B H -0.0149 0.7110 0.1902 0.112 Uiso 1 1 calc R . . C57 C 0.0512(9) 0.626(2) 0.218(2) 0.093(4) Uani 1 1 d U . . C58A C 0.0678(19) 0.542(5) 0.224(5) 0.091(4) Uani 0.50(6) 1 d PU A 1 H58A H 0.0458 0.4931 0.2297 0.109 Uiso 0.50(6) 1 calc PR A 1 C58B C 0.064(2) 0.565(5) 0.168(6) 0.093(4) Uiso 0.50(6) 1 d PU A 2 H58B H 0.0408 0.5313 0.1258 0.112 Uiso 0.50(6) 1 calc PR A 2 C59 C 0.8877(11) 0.435(2) 0.374(2) 0.119(5) Uani 1 1 d U C . H59 H 0.8690 0.4685 0.3231 0.143 Uiso 1 1 calc R B 1 C60A C 0.941(2) 0.443(7) 0.392(7) 0.120(5) Uiso 0.56(12) 1 d PU C 1 H60A H 0.9558 0.4965 0.3707 0.144 Uiso 0.56(12) 1 calc PR C 1 C60B C 0.943(3) 0.413(8) 0.348(10) 0.120(5) Uiso 0.44(12) 1 d PU C 2 H60B H 0.9555 0.4210 0.2886 0.144 Uiso 0.44(12) 1 calc PR C 2 C62 C 0.1374(9) 0.674(2) 0.2521(18) 0.095(4) Uani 1 1 d U . . H62 H 0.1614 0.7199 0.2716 0.114 Uiso 1 1 calc R A . N1 N 0.1528(4) 0.5935(11) 0.2257(11) 0.041(4) Uani 1 1 d . A . N2 N -0.4253(4) 0.6030(11) 0.1128(11) 0.047(4) Uani 1 1 d . . . C61A C 0.811(3) 0.425(15) 0.431(7) 0.119(5) Uiso 0.34(12) 1 d PU D 1 H61A H 0.7947 0.3951 0.4818 0.143 Uiso 0.34(12) 1 calc PR D 1 H61B H 0.8127 0.4915 0.4432 0.143 Uiso 0.34(12) 1 calc PR D 1 C61B C 0.8063(18) 0.366(8) 0.419(4) 0.119(5) Uiso 0.66(12) 1 d PU D 2 H61C H 0.7988 0.3002 0.4140 0.143 Uiso 0.66(12) 1 calc PR D 2 H61D H 0.7939 0.3904 0.4776 0.143 Uiso 0.66(12) 1 calc PR D 2 N3 N 0.3946(4) 0.4123(10) 0.2767(9) 0.030(3) Uani 1 1 d . . . N4 N 0.9671(8) 0.381(2) 0.4358(19) 0.116(8) Uani 1 1 d U . . O1 O 0.2860(3) 0.3559(8) 0.1749(7) 0.035(3) Uani 1 1 d . . . O2 O 0.2148(4) 0.4390(9) 0.1494(8) 0.042(3) Uani 1 1 d . A . O3 O 0.2241(4) 0.0390(9) -0.1472(8) 0.048(3) Uani 1 1 d . . . O4 O 0.2917(4) 0.1275(8) -0.1158(7) 0.041(3) Uani 1 1 d . . . O5 O 0.2642(4) 0.6410(8) 0.3400(7) 0.038(3) Uani 1 1 d . A . O6 O 0.3353(4) 0.5573(9) 0.3688(8) 0.041(3) Uani 1 1 d . . . O7 O 0.3186(4) 0.5417(9) 0.1633(8) 0.047(3) Uani 1 1 d . . . O8 O 0.2515(4) 0.6323(8) 0.1268(7) 0.038(3) Uani 1 1 d . A . O9 O 0.4780(4) 0.6240(10) 0.0781(10) 0.071(4) Uani 1 1 d . . . H9 H 0.5086 0.6193 0.0811 0.106 Uiso 1 1 calc R . . O10 O 0.4906(4) 0.7528(9) -0.0037(9) 0.057(4) Uani 1 1 d . . . O11 O 0.0603(4) 0.2467(12) 0.0480(11) 0.084(6) Uani 1 1 d . . . O12 O 0.0655(4) 0.1377(12) -0.0650(11) 0.090(6) Uani 1 1 d . . . H12 H 0.0351 0.1348 -0.0652 0.135 Uiso 1 1 calc R . . O13 O -0.0329(5) 0.5773(14) 0.1699(12) 0.101(6) Uani 1 1 d . . . O14 O -0.2397(4) 0.5720(10) 0.1325(9) 0.056(4) Uani 1 1 d . . . O15 O 0.5791(3) 0.4292(10) 0.3106(8) 0.053(4) Uani 1 1 d . . . O16 O 0.7855(4) 0.4081(11) 0.3439(9) 0.063(4) Uani 1 1 d . . . Zn1 Zn 0.32155(5) 0.44544(14) 0.27793(11) 0.0238(5) Uani 1 1 d . . . Zn2 Zn 0.22663(5) 0.55607(14) 0.23602(11) 0.0243(5) Uani 1 1 d . . . C54 C 0.9468(11) 0.318(3) 0.490(2) 0.125(5) Uiso 1 1 d U C . H54 H 0.9675 0.2764 0.5291 0.150 Uiso 1 1 calc R . . C40 C 0.0865(8) 0.698(2) 0.2533(17) 0.094(4) Uani 1 1 d U A . H40 H 0.0767 0.7557 0.2753 0.113 Uiso 1 1 calc R . . C1 C 0.8911(11) 0.313(3) 0.487(2) 0.124(5) Uiso 1 1 d U C . H1 H 0.8752 0.2679 0.5208 0.149 Uiso 1 1 calc R . . O1W O 0.3922(11) 0.204(3) 0.0249(19) 0.244(15) 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 C3 0.028(3) 0.029(4) 0.033(4) 0.004(3) 0.007(3) 0.004(3) C5 0.025(3) 0.036(4) 0.040(4) -0.007(3) 0.003(3) 0.000(3) C6 0.028(3) 0.028(4) 0.032(4) 0.004(3) 0.007(3) 0.004(3) C7 0.028(3) 0.028(4) 0.032(4) 0.004(3) 0.007(3) 0.004(3) C9 0.025(3) 0.036(4) 0.041(4) -0.007(3) 0.003(3) -0.001(3) C10 0.026(3) 0.036(4) 0.040(4) -0.007(3) 0.002(3) 0.000(3) C11 0.029(3) 0.028(4) 0.033(3) 0.004(3) 0.006(3) 0.003(3) C14 0.029(4) 0.028(4) 0.032(4) 0.005(4) 0.006(3) 0.002(4) C15 0.029(3) 0.029(4) 0.034(3) 0.004(3) 0.007(3) 0.005(3) C16 0.026(3) 0.038(4) 0.043(4) -0.008(3) 0.004(3) 0.000(3) C17 0.028(4) 0.052(6) 0.048(5) -0.009(4) 0.004(3) -0.002(4) C18 0.027(3) 0.038(4) 0.042(4) -0.008(3) 0.002(3) -0.001(3) C19 0.026(4) 0.036(5) 0.039(4) -0.006(4) 0.002(3) 0.001(4) C20 0.029(3) 0.028(4) 0.034(4) 0.005(3) 0.006(3) 0.005(3) C21 0.033(8) 0.026(10) 0.030(8) -0.002(7) 0.009(7) -0.003(7) C23 0.030(4) 0.030(4) 0.036(4) 0.004(4) 0.007(3) 0.005(4) C24 0.028(4) 0.052(6) 0.049(5) -0.009(4) 0.004(3) -0.002(4) C25 0.031(4) 0.057(6) 0.070(5) -0.005(5) 0.008(4) 0.005(4) C26 0.027(3) 0.039(4) 0.044(4) -0.008(3) 0.003(3) -0.001(3) C27 0.028(4) 0.053(6) 0.049(5) -0.009(4) 0.004(3) -0.002(4) C28 0.021(3) 0.072(7) 0.053(5) -0.014(5) 0.004(3) 0.005(4) C29 0.025(4) 0.036(5) 0.040(4) -0.007(4) 0.003(3) -0.002(4) C30 0.029(4) 0.052(6) 0.049(5) -0.009(4) 0.004(3) -0.002(4) C32 0.030(4) 0.057(6) 0.069(6) -0.004(5) 0.008(4) 0.005(4) C34 0.022(4) 0.071(7) 0.053(5) -0.016(5) 0.005(3) 0.005(4) C35 0.032(5) 0.100(9) 0.083(7) -0.004(6) 0.009(4) 0.016(5) C36 0.022(4) 0.070(7) 0.053(5) -0.016(5) 0.004(4) 0.004(5) C37 0.029(4) 0.052(6) 0.048(5) -0.009(4) 0.004(3) -0.002(4) C38 0.028(4) 0.053(6) 0.049(5) -0.010(4) 0.004(3) -0.002(4) C39 0.033(5) 0.101(9) 0.084(7) -0.004(6) 0.008(4) 0.017(5) C41 0.029(4) 0.041(5) 0.047(4) -0.008(4) 0.003(3) -0.001(4) C42 0.021(4) 0.072(7) 0.053(5) -0.014(5) 0.004(4) 0.005(4) C43 0.033(4) 0.058(6) 0.070(5) -0.005(5) 0.007(4) 0.005(4) C44 0.023(4) 0.073(7) 0.054(5) -0.015(5) 0.003(3) 0.006(4) C45 0.033(4) 0.058(6) 0.072(5) -0.006(5) 0.008(4) 0.005(4) C46 0.023(4) 0.074(7) 0.054(5) -0.015(5) 0.003(4) 0.006(5) C47 0.032(5) 0.100(9) 0.083(7) -0.003(6) 0.009(4) 0.016(5) C48 0.033(5) 0.100(9) 0.083(7) -0.004(6) 0.008(4) 0.017(5) C50 0.033(4) 0.059(7) 0.071(6) -0.005(5) 0.006(4) 0.005(5) C51 0.032(5) 0.100(9) 0.084(7) -0.003(6) 0.008(4) 0.016(5) C52 0.033(4) 0.059(7) 0.073(6) -0.007(5) 0.009(4) 0.005(5) C53 0.032(5) 0.100(9) 0.084(7) -0.003(6) 0.008(4) 0.016(5) C56 0.090(5) 0.094(5) 0.098(5) 0.007(3) 0.022(3) 0.016(3) C57 0.091(4) 0.094(4) 0.096(4) 0.0067(19) 0.022(2) 0.0151(19) C58A 0.092(4) 0.093(4) 0.093(4) 0.0187(14) 0.0323(15) 0.0249(14) C59 0.120(5) 0.120(5) 0.120(5) 0.0054(15) 0.0220(17) 0.0050(15) C62 0.089(5) 0.095(5) 0.102(5) 0.003(4) 0.021(4) 0.016(4) N1 0.022(6) 0.027(9) 0.071(10) -0.006(8) -0.001(6) 0.002(6) N2 0.023(7) 0.052(11) 0.065(10) 0.002(8) -0.003(6) 0.008(7) N3 0.015(6) 0.042(9) 0.034(7) 0.000(6) 0.003(5) 0.000(6) N4 0.085(13) 0.113(18) 0.143(17) 0.031(15) -0.005(12) -0.015(13) O1 0.030(5) 0.030(7) 0.042(6) -0.003(5) -0.003(5) -0.003(5) O2 0.036(6) 0.036(8) 0.051(7) -0.021(6) 0.002(5) -0.006(6) O3 0.046(6) 0.043(9) 0.053(7) -0.021(6) 0.001(5) 0.005(6) O4 0.045(6) 0.041(8) 0.039(6) -0.006(6) 0.016(5) 0.007(6) O5 0.032(6) 0.037(8) 0.043(6) -0.008(6) -0.001(5) -0.002(5) O6 0.038(6) 0.035(8) 0.049(7) -0.014(6) 0.005(5) 0.004(6) O7 0.044(6) 0.039(9) 0.057(7) 0.022(6) 0.008(5) -0.004(6) O8 0.035(6) 0.036(8) 0.048(7) 0.010(6) 0.019(5) 0.000(5) O9 0.024(6) 0.066(11) 0.122(11) 0.036(9) 0.009(7) 0.013(6) O10 0.036(6) 0.055(10) 0.085(9) 0.017(8) 0.024(6) 0.002(7) O11 0.031(7) 0.099(15) 0.127(13) -0.055(11) 0.026(7) -0.002(7) O12 0.033(7) 0.105(15) 0.130(13) -0.064(12) 0.002(7) -0.013(8) O13 0.035(7) 0.143(19) 0.119(13) -0.032(12) -0.005(8) 0.023(9) O14 0.028(6) 0.070(11) 0.069(8) -0.006(8) 0.006(5) 0.004(6) O15 0.018(5) 0.074(11) 0.067(8) -0.016(7) 0.003(5) 0.002(6) O16 0.026(6) 0.103(13) 0.058(8) -0.013(8) -0.002(5) -0.010(7) Zn1 0.0178(8) 0.0234(11) 0.0301(9) 0.0001(8) 0.0034(6) 0.0024(8) Zn2 0.0167(8) 0.0236(11) 0.0324(10) 0.0005(9) 0.0030(6) 0.0009(8) C40 0.090(4) 0.095(5) 0.100(4) 0.004(3) 0.022(3) 0.016(3) O1W 0.32(4) 0.24(4) 0.18(2) 0.02(3) 0.05(2) -0.05(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C3 C7 1.392(18) . ? C3 C15 1.38(2) . ? C3 H3 0.9300 . ? C5 C10 1.37(2) . ? C5 C9 1.40(2) . ? C5 H5 0.9300 . ? C6 C7 1.383(19) . ? C6 C11 1.395(19) . ? C6 H6 0.9300 . ? C7 C21 1.49(2) 4_575 ? C9 C16 1.401(18) . ? C9 C29 1.49(2) . ? C10 C18 1.403(18) . ? C10 C19 1.50(2) . ? C11 C20 1.388(18) . ? C11 C14 1.51(2) . ? C14 O7 1.248(18) . ? C14 O8 1.250(16) . ? C15 C20 1.41(2) . ? C15 C23 1.489(19) . ? C16 C26 1.36(2) . ? C16 H16 0.9300 . ? C17 C27 1.37(2) . ? C17 C37 1.37(2) . ? C17 O15 1.393(16) . ? C18 C26 1.40(2) . ? C18 H18 0.9300 . ? C19 O3 1.232(19) . ? C19 O4 1.246(16) . ? C20 H20 0.9300 . ? C21 O6 1.258(18) . ? C21 O5 1.267(16) . ? C21 C7 1.49(2) 4_576 ? C23 O10 1.201(18) . ? C23 O9 1.306(19) . ? C24 C38 1.34(2) . ? C24 C30 1.36(2) . ? C24 O16 1.375(17) . ? C25 C43 1.34(2) . ? C25 C45 1.38(2) . ? C25 C32 1.51(2) . ? C26 C41 1.492(19) . ? C27 C38 1.384(19) . ? C27 H27 0.9300 . ? C28 C44 1.36(2) . ? C28 C34 1.39(2) . ? C28 C42 1.487(19) . ? C29 O2 1.248(18) . ? C29 O1 1.258(16) . ? C30 C37 1.381(19) . ? C30 H30 0.9300 . ? C32 O14 1.414(19) . ? C32 H32A 0.9700 . ? C32 H32B 0.9700 . ? C33 C59 1.27(4) . ? C33 C1 1.38(4) . ? C33 C61B 1.61(6) . ? C33 C61A 1.61(10) . ? C34 C36 1.363(19) . ? C34 H34 0.9300 . ? C35 C48 1.36(3) . ? C35 C47 1.37(3) . ? C35 O14 1.383(19) . ? C36 N3 1.357(19) . ? C36 H36 0.9300 . ? C37 H37 0.9300 . ? C38 H38 0.9300 . ? C39 C53 1.36(3) . ? C39 C48 1.39(2) . ? C39 H39 0.9300 . ? C41 O11 1.201(19) . ? C41 O12 1.31(2) . ? C42 O15 1.424(19) . ? C42 H42A 0.9700 . ? C42 H42B 0.9700 . ? C43 C50 1.41(2) . ? C43 H43 0.9300 . ? C44 C46 1.394(19) . ? C44 H44 0.9300 . ? C45 C52 1.39(2) . ? C45 H45 0.9300 . ? C46 N3 1.310(18) . ? C46 H46 0.9300 . ? C47 C51 1.40(2) . ? C47 H47 0.9300 . ? C48 H48 0.9300 . ? C49A N1 1.36(6) . ? C49A C58A 1.39(6) . ? C49A H49A 0.9300 . ? C49B N1 1.30(6) . ? C49B C58B 1.47(7) . ? C49B H49B 0.9300 . ? C50 N2 1.32(2) . ? C50 H50 0.9300 . ? C51 C53 1.35(3) . ? C51 H51 0.9300 . ? C52 N2 1.32(2) . ? C52 H52 0.9300 . ? C53 O13 1.38(2) . ? C56 O13 1.42(3) . ? C56 C57 1.59(3) . ? C56 H56A 0.9700 . ? C56 H56B 0.9700 . ? C57 C58B 1.19(6) . ? C57 C58A 1.28(6) . ? C57 C40 1.44(3) . ? C58A H58A 0.9300 . ? C58B H58B 0.9300 . ? C59 C60A 1.42(6) . ? C59 C60B 1.62(11) . ? C59 H59 0.9300 . ? C60A N4 1.24(7) . ? C60A H60A 0.9300 . ? C60B N4 1.36(10) . ? C60B H60B 0.9300 . ? C62 N1 1.30(3) . ? C62 C40 1.41(3) . ? C62 H62 0.9300 . ? N1 Zn2 2.044(12) . ? C61A O16 1.30(11) . ? C61A H61A 0.9700 . ? C61A H61B 0.9700 . ? C61B O16 1.25(6) . ? C61B H61C 0.9700 . ? C61B H61D 0.9700 . ? N3 Zn1 2.025(10) . ? N4 C54 1.33(3) . ? O1 Zn1 2.035(10) . ? O2 Zn2 2.048(11) . ? O3 Zn2 2.105(11) 4_565 ? O4 Zn1 2.044(10) 4_565 ? O5 Zn2 2.024(10) . ? O6 Zn1 2.025(11) . ? O7 Zn1 2.078(11) . ? O8 Zn2 2.038(10) . ? O9 H9 0.8200 . ? O12 H12 0.8200 . ? Zn1 O4 2.044(10) 4_566 ? Zn1 Zn2 2.989(2) . ? Zn2 O3 2.105(11) 4_566 ? C54 C1 1.50(3) . ? C54 H54 0.9300 . ? C40 H40 0.9300 . ? C1 H1 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 C7 C3 C15 121.3(15) . . ? C7 C3 H3 119.4 . . ? C15 C3 H3 119.4 . . ? C10 C5 C9 121.0(13) . . ? C10 C5 H5 119.5 . . ? C9 C5 H5 119.5 . . ? C7 C6 C11 120.8(13) . . ? C7 C6 H6 119.6 . . ? C11 C6 H6 119.6 . . ? C6 C7 C3 119.0(14) . . ? C6 C7 C21 120.6(12) . 4_575 ? C3 C7 C21 120.4(14) . 4_575 ? C5 C9 C16 117.8(15) . . ? C5 C9 C29 122.1(13) . . ? C16 C9 C29 120.1(14) . . ? C5 C10 C18 119.5(15) . . ? C5 C10 C19 122.2(13) . . ? C18 C10 C19 118.3(14) . . ? C20 C11 C6 119.7(14) . . ? C20 C11 C14 118.7(14) . . ? C6 C11 C14 121.6(12) . . ? O7 C14 O8 125.3(14) . . ? O7 C14 C11 115.3(13) . . ? O8 C14 C11 119.2(14) . . ? C3 C15 C20 119.0(13) . . ? C3 C15 C23 120.5(14) . . ? C20 C15 C23 120.5(14) . . ? C26 C16 C9 122.3(15) . . ? C26 C16 H16 118.8 . . ? C9 C16 H16 118.8 . . ? C27 C17 C37 119.7(14) . . ? C27 C17 O15 125.3(15) . . ? C37 C17 O15 115.0(15) . . ? C26 C18 C10 120.4(15) . . ? C26 C18 H18 119.8 . . ? C10 C18 H18 119.8 . . ? O3 C19 O4 125.9(16) . . ? O3 C19 C10 116.0(13) . . ? O4 C19 C10 118.1(15) . . ? C11 C20 C15 120.1(15) . . ? C11 C20 H20 120.0 . . ? C15 C20 H20 120.0 . . ? O6 C21 O5 125.2(15) . . ? O6 C21 C7 117.4(13) . 4_576 ? O5 C21 C7 117.5(15) . 4_576 ? O10 C23 O9 123.3(14) . . ? O10 C23 C15 123.3(15) . . ? O9 C23 C15 113.4(14) . . ? C38 C24 C30 119.6(14) . . ? C38 C24 O16 118.4(15) . . ? C30 C24 O16 122.0(15) . . ? C43 C25 C45 117.9(16) . . ? C43 C25 C32 124.8(16) . . ? C45 C25 C32 117.2(17) . . ? C16 C26 C18 118.9(13) . . ? C16 C26 C41 120.5(15) . . ? C18 C26 C41 120.6(15) . . ? C17 C27 C38 119.3(16) . . ? C17 C27 H27 120.3 . . ? C38 C27 H27 120.3 . . ? C44 C28 C34 117.5(14) . . ? C44 C28 C42 123.2(14) . . ? C34 C28 C42 119.3(15) . . ? O2 C29 O1 126.5(15) . . ? O2 C29 C9 116.3(13) . . ? O1 C29 C9 117.2(15) . . ? C24 C30 C37 120.7(16) . . ? C24 C30 H30 119.6 . . ? C37 C30 H30 119.6 . . ? O14 C32 C25 108.9(15) . . ? O14 C32 H32A 109.9 . . ? C25 C32 H32A 109.9 . . ? O14 C32 H32B 109.9 . . ? C25 C32 H32B 109.9 . . ? H32A C32 H32B 108.3 . . ? C59 C33 C1 122(3) . . ? C59 C33 C61B 125(4) . . ? C1 C33 C61B 111(4) . . ? C59 C33 C61A 106(7) . . ? C1 C33 C61A 130(6) . . ? C61B C33 C61A 31(5) . . ? C36 C34 C28 119.5(16) . . ? C36 C34 H34 120.2 . . ? C28 C34 H34 120.2 . . ? C48 C35 C47 121.0(18) . . ? C48 C35 O14 115(2) . . ? C47 C35 O14 123.7(19) . . ? N3 C36 C34 122.8(15) . . ? N3 C36 H36 118.6 . . ? C34 C36 H36 118.6 . . ? C17 C37 C30 119.5(16) . . ? C17 C37 H37 120.3 . . ? C30 C37 H37 120.3 . . ? C24 C38 C27 121.2(17) . . ? C24 C38 H38 119.4 . . ? C27 C38 H38 119.4 . . ? C53 C39 C48 123(2) . . ? C53 C39 H39 118.5 . . ? C48 C39 H39 118.5 . . ? O11 C41 O12 123.7(15) . . ? O11 C41 C26 122.0(16) . . ? O12 C41 C26 114.3(15) . . ? O15 C42 C28 108.2(13) . . ? O15 C42 H42A 110.1 . . ? C28 C42 H42A 110.1 . . ? O15 C42 H42B 110.1 . . ? C28 C42 H42B 110.1 . . ? H42A C42 H42B 108.4 . . ? C25 C43 C50 120.4(18) . . ? C25 C43 H43 119.8 . . ? C50 C43 H43 119.8 . . ? C28 C44 C46 119.9(15) . . ? C28 C44 H44 120.0 . . ? C46 C44 H44 120.0 . . ? C52 C45 C25 118.2(18) . . ? C52 C45 H45 120.9 . . ? C25 C45 H45 120.9 . . ? N3 C46 C44 122.8(16) . . ? N3 C46 H46 118.6 . . ? C44 C46 H46 118.6 . . ? C35 C47 C51 119(2) . . ? C35 C47 H47 120.4 . . ? C51 C47 H47 120.4 . . ? C35 C48 C39 118(2) . . ? C35 C48 H48 121.2 . . ? C39 C48 H48 121.2 . . ? N1 C49A C58A 121(6) . . ? N1 C49A H49A 119.3 . . ? C58A C49A H49A 119.3 . . ? N1 C49B C58B 122(6) . . ? N1 C49B H49B 118.9 . . ? C58B C49B H49B 118.9 . . ? N2 C50 C43 122.1(18) . . ? N2 C50 H50 119.0 . . ? C43 C50 H50 119.0 . . ? C53 C51 C47 121(2) . . ? C53 C51 H51 119.6 . . ? C47 C51 H51 119.6 . . ? N2 C52 C45 124.1(17) . . ? N2 C52 H52 117.9 . . ? C45 C52 H52 117.9 . . ? C51 C53 C39 118.2(18) . . ? C51 C53 O13 127(2) . . ? C39 C53 O13 115.1(19) . . ? O13 C56 C57 104(2) . . ? O13 C56 H56A 111.0 . . ? C57 C56 H56A 111.0 . . ? O13 C56 H56B 111.0 . . ? C57 C56 H56B 111.0 . . ? H56A C56 H56B 109.0 . . ? C58B C57 C58A 39(3) . . ? C58B C57 C40 118(4) . . ? C58A C57 C40 116(3) . . ? C58B C57 C56 124(4) . . ? C58A C57 C56 123(4) . . ? C40 C57 C56 115(3) . . ? C57 C58A C49A 121(6) . . ? C57 C58A H58A 119.6 . . ? C49A C58A H58A 119.6 . . ? C57 C58B C49B 120(6) . . ? C57 C58B H58B 120.0 . . ? C49B C58B H58B 120.0 . . ? C33 C59 C60A 119(4) . . ? C33 C59 C60B 122(4) . . ? C60A C59 C60B 28(3) . . ? C33 C59 H59 120.5 . . ? C60A C59 H59 120.5 . . ? C60B C59 H59 110.3 . . ? N4 C60A C59 121(6) . . ? N4 C60A H60A 119.4 . . ? C59 C60A H60A 119.4 . . ? N4 C60B C59 102(8) . . ? N4 C60B H60B 129.0 . . ? C59 C60B H60B 129.0 . . ? N1 C62 C40 124(3) . . ? N1 C62 H62 117.8 . . ? C40 C62 H62 117.8 . . ? C62 N1 C49B 114(3) . . ? C62 N1 C49A 115(3) . . ? C49B N1 C49A 32(3) . . ? C62 N1 Zn2 124.2(15) . . ? C49B N1 Zn2 120(3) . . ? C49A N1 Zn2 117(3) . . ? C50 N2 C52 116.9(14) . . ? O16 C61A C33 107(8) . . ? O16 C61A H61A 110.4 . . ? C33 C61A H61A 110.4 . . ? O16 C61A H61B 110.4 . . ? C33 C61A H61B 110.4 . . ? H61A C61A H61B 108.6 . . ? O16 C61B C33 109(5) . . ? O16 C61B H61C 109.9 . . ? C33 C61B H61C 109.9 . . ? O16 C61B H61D 109.9 . . ? C33 C61B H61D 109.9 . . ? H61C C61B H61D 108.3 . . ? C46 N3 C36 117.4(12) . . ? C46 N3 Zn1 122.9(11) . . ? C36 N3 Zn1 119.0(9) . . ? C60A N4 C54 120(4) . . ? C60A N4 C60B 33(4) . . ? C54 N4 C60B 123(4) . . ? C29 O1 Zn1 121.1(11) . . ? C29 O2 Zn2 133.5(10) . . ? C19 O3 Zn2 140.0(11) . 4_565 ? C19 O4 Zn1 114.7(11) . 4_565 ? C21 O5 Zn2 124.7(10) . . ? C21 O6 Zn1 131.3(10) . . ? C14 O7 Zn1 146.4(10) . . ? C14 O8 Zn2 109.4(10) . . ? C23 O9 H9 109.5 . . ? C41 O12 H12 109.5 . . ? C53 O13 C56 113.5(18) . . ? C35 O14 C32 116.5(15) . . ? C17 O15 C42 117.2(13) . . ? C61B O16 C61A 39(6) . . ? C61B O16 C24 115(3) . . ? C61A O16 C24 117(4) . . ? O6 Zn1 N3 95.7(5) . . ? O6 Zn1 O1 161.1(4) . . ? N3 Zn1 O1 101.9(5) . . ? O6 Zn1 O4 91.3(5) . 4_566 ? N3 Zn1 O4 111.6(5) . 4_566 ? O1 Zn1 O4 88.6(4) . 4_566 ? O6 Zn1 O7 85.5(5) . . ? N3 Zn1 O7 94.5(5) . . ? O1 Zn1 O7 86.2(5) . . ? O4 Zn1 O7 153.8(4) 4_566 . ? O6 Zn1 Zn2 76.9(3) . . ? N3 Zn1 Zn2 157.9(4) . . ? O1 Zn1 Zn2 84.1(3) . . ? O4 Zn1 Zn2 89.6(3) 4_566 . ? O7 Zn1 Zn2 64.4(3) . . ? O5 Zn2 O8 90.5(4) . . ? O5 Zn2 N1 105.9(5) . . ? O8 Zn2 N1 103.3(5) . . ? O5 Zn2 O2 156.3(4) . . ? O8 Zn2 O2 93.1(5) . . ? N1 Zn2 O2 96.1(5) . . ? O5 Zn2 O3 85.6(5) . 4_566 ? O8 Zn2 O3 161.9(4) . 4_566 ? N1 Zn2 O3 94.8(5) . 4_566 ? O2 Zn2 O3 83.7(5) . 4_566 ? O5 Zn2 Zn1 81.8(3) . . ? O8 Zn2 Zn1 93.5(3) . . ? N1 Zn2 Zn1 161.4(4) . . ? O2 Zn2 Zn1 74.6(3) . . ? O3 Zn2 Zn1 68.5(3) 4_566 . ? N4 C54 C1 121(3) . . ? N4 C54 H54 119.7 . . ? C1 C54 H54 119.7 . . ? C62 C40 C57 115(3) . . ? C62 C40 H40 122.6 . . ? C57 C40 H40 122.6 . . ? C33 C1 C54 113(3) . . ? C33 C1 H1 123.7 . . ? C54 C1 H1 123.7 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C11 C6 C7 C3 -2(2) . . . . ? C11 C6 C7 C21 -179.5(14) . . . 4_575 ? C15 C3 C7 C6 5(2) . . . . ? C15 C3 C7 C21 -177.8(14) . . . 4_575 ? C10 C5 C9 C16 1(2) . . . . ? C10 C5 C9 C29 -179.5(15) . . . . ? C9 C5 C10 C18 -1(2) . . . . ? C9 C5 C10 C19 175.0(15) . . . . ? C7 C6 C11 C20 -2(2) . . . . ? C7 C6 C11 C14 175.7(14) . . . . ? C20 C11 C14 O7 -11(2) . . . . ? C6 C11 C14 O7 171.6(15) . . . . ? C20 C11 C14 O8 164.9(14) . . . . ? C6 C11 C14 O8 -12(2) . . . . ? C7 C3 C15 C20 -4(2) . . . . ? C7 C3 C15 C23 174.6(14) . . . . ? C5 C9 C16 C26 1(3) . . . . ? C29 C9 C16 C26 -178.9(16) . . . . ? C5 C10 C18 C26 0(3) . . . . ? C19 C10 C18 C26 -176.4(15) . . . . ? C5 C10 C19 O3 169.8(16) . . . . ? C18 C10 C19 O3 -14(2) . . . . ? C5 C10 C19 O4 -10(2) . . . . ? C18 C10 C19 O4 166.6(15) . . . . ? C6 C11 C20 C15 3(2) . . . . ? C14 C11 C20 C15 -174.9(14) . . . . ? C3 C15 C20 C11 0(2) . . . . ? C23 C15 C20 C11 -178.3(15) . . . . ? C3 C15 C23 O10 6(2) . . . . ? C20 C15 C23 O10 -175.2(16) . . . . ? C3 C15 C23 O9 -171.6(15) . . . . ? C20 C15 C23 O9 7(2) . . . . ? C9 C16 C26 C18 -2(3) . . . . ? C9 C16 C26 C41 179.3(16) . . . . ? C10 C18 C26 C16 1(3) . . . . ? C10 C18 C26 C41 -179.8(16) . . . . ? C37 C17 C27 C38 3(3) . . . . ? O15 C17 C27 C38 -179.3(17) . . . . ? C5 C9 C29 O2 153.1(15) . . . . ? C16 C9 C29 O2 -27(2) . . . . ? C5 C9 C29 O1 -29(2) . . . . ? C16 C9 C29 O1 151.0(15) . . . . ? C38 C24 C30 C37 0(3) . . . . ? O16 C24 C30 C37 179.8(17) . . . . ? C43 C25 C32 O14 -6(3) . . . . ? C45 C25 C32 O14 170.4(17) . . . . ? C44 C28 C34 C36 -1(3) . . . . ? C42 C28 C34 C36 179.7(18) . . . . ? C28 C34 C36 N3 1(3) . . . . ? C27 C17 C37 C30 -2(3) . . . . ? O15 C17 C37 C30 179.8(16) . . . . ? C24 C30 C37 C17 1(3) . . . . ? C30 C24 C38 C27 1(3) . . . . ? O16 C24 C38 C27 -179.1(17) . . . . ? C17 C27 C38 C24 -2(3) . . . . ? C16 C26 C41 O11 -6(3) . . . . ? C18 C26 C41 O11 175.3(18) . . . . ? C16 C26 C41 O12 175.6(17) . . . . ? C18 C26 C41 O12 -3(3) . . . . ? C44 C28 C42 O15 -15(3) . . . . ? C34 C28 C42 O15 164.1(17) . . . . ? C45 C25 C43 C50 4(3) . . . . ? C32 C25 C43 C50 179.9(19) . . . . ? C34 C28 C44 C46 2(3) . . . . ? C42 C28 C44 C46 -179.6(19) . . . . ? C43 C25 C45 C52 -6(3) . . . . ? C32 C25 C45 C52 177.0(18) . . . . ? C28 C44 C46 N3 -1(3) . . . . ? C48 C35 C47 C51 -3(3) . . . . ? O14 C35 C47 C51 -178.6(19) . . . . ? C47 C35 C48 C39 3(3) . . . . ? O14 C35 C48 C39 178.6(19) . . . . ? C53 C39 C48 C35 -2(4) . . . . ? C25 C43 C50 N2 2(3) . . . . ? C35 C47 C51 C53 2(3) . . . . ? C25 C45 C52 N2 4(3) . . . . ? C47 C51 C53 C39 -1(3) . . . . ? C47 C51 C53 O13 -179(2) . . . . ? C48 C39 C53 C51 1(4) . . . . ? C48 C39 C53 O13 179(2) . . . . ? O13 C56 C57 C58B 10(6) . . . . ? O13 C56 C57 C58A -37(5) . . . . ? O13 C56 C57 C40 171(2) . . . . ? C58B C57 C58A C49A 76(8) . . . . ? C40 C57 C58A C49A -27(8) . . . . ? C56 C57 C58A C49A -179(5) . . . . ? N1 C49A C58A C57 9(11) . . . . ? C58A C57 C58B C49B -75(9) . . . . ? C40 C57 C58B C49B 22(9) . . . . ? C56 C57 C58B C49B -178(6) . . . . ? N1 C49B C58B C57 -3(13) . . . . ? C1 C33 C59 C60A -19(7) . . . . ? C61B C33 C59 C60A 179(7) . . . . ? C61A C33 C59 C60A 152(8) . . . . ? C1 C33 C59 C60B 13(8) . . . . ? C61B C33 C59 C60B -149(8) . . . . ? C61A C33 C59 C60B -176(9) . . . . ? C33 C59 C60A N4 24(12) . . . . ? C60B C59 C60A N4 -81(15) . . . . ? C33 C59 C60B N4 -40(10) . . . . ? C60A C59 C60B N4 52(11) . . . . ? C40 C62 N1 C49B 20(6) . . . . ? C40 C62 N1 C49A -15(5) . . . . ? C40 C62 N1 Zn2 -174.2(17) . . . . ? C58B C49B N1 C62 -18(10) . . . . ? C58B C49B N1 C49A 82(11) . . . . ? C58B C49B N1 Zn2 176(6) . . . . ? C58A C49A N1 C62 14(8) . . . . ? C58A C49A N1 C49B -82(10) . . . . ? C58A C49A N1 Zn2 174(5) . . . . ? C43 C50 N2 C52 -4(3) . . . . ? C45 C52 N2 C50 1(3) . . . . ? C59 C33 C61A O16 72(13) . . . . ? C1 C33 C61A O16 -119(8) . . . . ? C61B C33 C61A O16 -60(11) . . . . ? C59 C33 C61B O16 6(10) . . . . ? C1 C33 C61B O16 -158(6) . . . . ? C61A C33 C61B O16 66(9) . . . . ? C44 C46 N3 C36 0(3) . . . . ? C44 C46 N3 Zn1 -170.3(15) . . . . ? C34 C36 N3 C46 0(3) . . . . ? C34 C36 N3 Zn1 170.9(15) . . . . ? C59 C60A N4 C54 -18(12) . . . . ? C59 C60A N4 C60B 87(14) . . . . ? C59 C60B N4 C60A -50(10) . . . . ? C59 C60B N4 C54 46(10) . . . . ? O2 C29 O1 Zn1 5(2) . . . . ? C9 C29 O1 Zn1 -172.9(10) . . . . ? O1 C29 O2 Zn2 -3(3) . . . . ? C9 C29 O2 Zn2 175.4(10) . . . . ? O4 C19 O3 Zn2 -18(3) . . . 4_565 ? C10 C19 O3 Zn2 162.7(11) . . . 4_565 ? O3 C19 O4 Zn1 10(2) . . . 4_565 ? C10 C19 O4 Zn1 -170.3(10) . . . 4_565 ? O6 C21 O5 Zn2 -5(2) . . . . ? C7 C21 O5 Zn2 173.1(9) 4_576 . . . ? O5 C21 O6 Zn1 5(2) . . . . ? C7 C21 O6 Zn1 -173.7(9) 4_576 . . . ? O8 C14 O7 Zn1 -17(3) . . . . ? C11 C14 O7 Zn1 158.9(14) . . . . ? O7 C14 O8 Zn2 8(2) . . . . ? C11 C14 O8 Zn2 -167.1(10) . . . . ? C51 C53 O13 C56 -12(3) . . . . ? C39 C53 O13 C56 170(2) . . . . ? C57 C56 O13 C53 178.2(19) . . . . ? C48 C35 O14 C32 179.2(19) . . . . ? C47 C35 O14 C32 -5(3) . . . . ? C25 C32 O14 C35 178.1(17) . . . . ? C27 C17 O15 C42 3(3) . . . . ? C37 C17 O15 C42 -178.3(16) . . . . ? C28 C42 O15 C17 175.2(15) . . . . ? C33 C61B O16 C61A -67(8) . . . . ? C33 C61B O16 C24 -170(4) . . . . ? C33 C61A O16 C61B 65(10) . . . . ? C33 C61A O16 C24 162(6) . . . . ? C38 C24 O16 C61B -107(6) . . . . ? C30 C24 O16 C61B 73(6) . . . . ? C38 C24 O16 C61A -151(11) . . . . ? C30 C24 O16 C61A 29(11) . . . . ? C21 O6 Zn1 N3 157.2(13) . . . . ? C21 O6 Zn1 O1 -1(2) . . . . ? C21 O6 Zn1 O4 -90.9(13) . . . 4_566 ? C21 O6 Zn1 O7 63.0(13) . . . . ? C21 O6 Zn1 Zn2 -1.7(13) . . . . ? C46 N3 Zn1 O6 19.9(15) . . . . ? C36 N3 Zn1 O6 -150.4(13) . . . . ? C46 N3 Zn1 O1 -167.1(14) . . . . ? C36 N3 Zn1 O1 22.6(14) . . . . ? C46 N3 Zn1 O4 -73.8(15) . . . 4_566 ? C36 N3 Zn1 O4 115.9(13) . . . 4_566 ? C46 N3 Zn1 O7 105.9(14) . . . . ? C36 N3 Zn1 O7 -64.5(14) . . . . ? C46 N3 Zn1 Zn2 88.9(16) . . . . ? C36 N3 Zn1 Zn2 -81.4(17) . . . . ? C29 O1 Zn1 O6 -4(2) . . . . ? C29 O1 Zn1 N3 -162.4(11) . . . . ? C29 O1 Zn1 O4 85.8(12) . . . 4_566 ? C29 O1 Zn1 O7 -68.5(11) . . . . ? C29 O1 Zn1 Zn2 -4.0(11) . . . . ? C14 O7 Zn1 O6 -67(2) . . . . ? C14 O7 Zn1 N3 -162(2) . . . . ? C14 O7 Zn1 O1 96(2) . . . . ? C14 O7 Zn1 O4 17(3) . . . 4_566 ? C14 O7 Zn1 Zn2 10.8(19) . . . . ? C21 O5 Zn2 O8 -90.5(12) . . . . ? C21 O5 Zn2 N1 165.6(12) . . . . ? C21 O5 Zn2 O2 8.5(19) . . . . ? C21 O5 Zn2 O3 71.9(12) . . . 4_566 ? C21 O5 Zn2 Zn1 3.0(11) . . . . ? C14 O8 Zn2 O5 79.5(11) . . . . ? C14 O8 Zn2 N1 -174.1(11) . . . . ? C14 O8 Zn2 O2 -77.0(11) . . . . ? C14 O8 Zn2 O3 2(2) . . . 4_566 ? C14 O8 Zn2 Zn1 -2.3(10) . . . . ? C62 N1 Zn2 O5 22.4(19) . . . . ? C49B N1 Zn2 O5 -173(5) . . . . ? C49A N1 Zn2 O5 -136(4) . . . . ? C62 N1 Zn2 O8 -72.0(18) . . . . ? C49B N1 Zn2 O8 93(5) . . . . ? C49A N1 Zn2 O8 130(4) . . . . ? C62 N1 Zn2 O2 -166.7(18) . . . . ? C49B N1 Zn2 O2 -2(5) . . . . ? C49A N1 Zn2 O2 35(4) . . . . ? C62 N1 Zn2 O3 109.2(18) . . . 4_566 ? C49B N1 Zn2 O3 -86(5) . . . 4_566 ? C49A N1 Zn2 O3 -49(4) . . . 4_566 ? C62 N1 Zn2 Zn1 134.6(16) . . . . ? C49B N1 Zn2 Zn1 -61(5) . . . . ? C49A N1 Zn2 Zn1 -24(4) . . . . ? C29 O2 Zn2 O5 -6(2) . . . . ? C29 O2 Zn2 O8 92.3(15) . . . . ? C29 O2 Zn2 N1 -164.0(15) . . . . ? C29 O2 Zn2 O3 -69.9(15) . . . 4_566 ? C29 O2 Zn2 Zn1 -0.4(14) . . . . ? O6 Zn1 Zn2 O5 -0.6(4) . . . . ? N3 Zn1 Zn2 O5 -73.1(10) . . . . ? O1 Zn1 Zn2 O5 179.5(4) . . . . ? O4 Zn1 Zn2 O5 90.9(4) 4_566 . . . ? O7 Zn1 Zn2 O5 -91.9(5) . . . . ? O6 Zn1 Zn2 O8 89.4(5) . . . . ? N3 Zn1 Zn2 O8 16.9(10) . . . . ? O1 Zn1 Zn2 O8 -90.5(4) . . . . ? O4 Zn1 Zn2 O8 -179.1(5) 4_566 . . . ? O7 Zn1 Zn2 O8 -1.9(5) . . . . ? O6 Zn1 Zn2 N1 -116.5(13) . . . . ? N3 Zn1 Zn2 N1 171.1(16) . . . . ? O1 Zn1 Zn2 N1 63.7(13) . . . . ? O4 Zn1 Zn2 N1 -25.0(13) 4_566 . . . ? O7 Zn1 Zn2 N1 152.3(13) . . . . ? O6 Zn1 Zn2 O2 -178.3(5) . . . . ? N3 Zn1 Zn2 O2 109.2(10) . . . . ? O1 Zn1 Zn2 O2 1.8(4) . . . . ? O4 Zn1 Zn2 O2 -86.9(5) 4_566 . . . ? O7 Zn1 Zn2 O2 90.4(5) . . . . ? O6 Zn1 Zn2 O3 -89.1(5) . . . 4_566 ? N3 Zn1 Zn2 O3 -161.6(10) . . . 4_566 ? O1 Zn1 Zn2 O3 91.0(5) . . . 4_566 ? O4 Zn1 Zn2 O3 2.3(5) 4_566 . . 4_566 ? O7 Zn1 Zn2 O3 179.6(5) . . . 4_566 ? C60A N4 C54 C1 9(8) . . . . ? C60B N4 C54 C1 -30(9) . . . . ? N1 C62 C40 C57 -3(4) . . . . ? C58B C57 C40 C62 -20(6) . . . . ? C58A C57 C40 C62 24(5) . . . . ? C56 C57 C40 C62 178(2) . . . . ? C59 C33 C1 C54 9(5) . . . . ? C61B C33 C1 C54 173(4) . . . . ? C61A C33 C1 C54 -159(9) . . . . ? N4 C54 C1 C33 -3(4) . . . . ? _diffrn_measured_fraction_theta_max 0.970 _diffrn_reflns_theta_full 27.59 _diffrn_measured_fraction_theta_full 0.970 _refine_diff_density_max 1.031 _refine_diff_density_min -0.871 _refine_diff_density_rms 0.131 data_804838 _database_code_depnum_ccdc_archive 'CCDC 804838' #TrackingRef '- 804835-804839.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C36 H24 N2 O15 Zn2' _chemical_formula_sum 'C36 H24 N2 O15 Zn2' _chemical_formula_weight 855.31 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P21/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 8.359(5) _cell_length_b 16.453(5) _cell_length_c 25.367(5) _cell_angle_alpha 90.000(5) _cell_angle_beta 94.624(5) _cell_angle_gamma 90.000(5) _cell_volume 3477(2) _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 ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.31 _exptl_crystal_size_min 0.21 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.634 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1736 _exptl_absorpt_coefficient_mu 1.458 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.585 _exptl_absorpt_correction_T_max 0.732 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 20935 _diffrn_reflns_av_R_equivalents 0.0346 _diffrn_reflns_av_sigmaI/netI 0.0480 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 1.48 _diffrn_reflns_theta_max 28.37 _reflns_number_total 8174 _reflns_number_gt 5821 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0541P)^2^+3.2353P] 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 8174 _refine_ls_number_parameters 495 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0720 _refine_ls_R_factor_gt 0.0431 _refine_ls_wR_factor_ref 0.1180 _refine_ls_wR_factor_gt 0.1003 _refine_ls_goodness_of_fit_ref 1.013 _refine_ls_restrained_S_all 1.013 _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 O4 O -0.0818(3) -0.25357(14) 0.78746(10) 0.0388(6) Uani 1 1 d . . . O6 O 0.1243(3) -0.31914(14) 0.83043(10) 0.0418(6) Uani 1 1 d . . . C29 C 0.0613(4) -0.25907(19) 0.80622(13) 0.0303(7) Uani 1 1 d . . . C1 C 0.5873(4) 0.1552(2) 0.75907(13) 0.0338(7) Uani 1 1 d . . . H1 H 0.5774 0.1106 0.7365 0.041 Uiso 1 1 calc R . . C2 C 1.1652(5) 0.2105(3) 0.93667(18) 0.0613(13) Uani 1 1 d . . . H2 H 1.0855 0.2421 0.9500 0.074 Uiso 1 1 calc R . . C3 C 0.7220(4) 0.1607(2) 0.79399(14) 0.0388(8) Uani 1 1 d . . . H3 H 0.8003 0.1204 0.7948 0.047 Uiso 1 1 calc R . . C4 C 0.7395(4) 0.2265(2) 0.82767(14) 0.0408(8) Uani 1 1 d . . . C5 C 0.6188(4) 0.2844(2) 0.82488(15) 0.0462(10) Uani 1 1 d . . . H5 H 0.6262 0.3293 0.8472 0.055 Uiso 1 1 calc R . . C6 C 0.4872(4) 0.2751(2) 0.78870(14) 0.0384(8) Uani 1 1 d . . . H6 H 0.4078 0.3148 0.7869 0.046 Uiso 1 1 calc R . . C7 C 0.8827(5) 0.2360(3) 0.86746(17) 0.0575(12) Uani 1 1 d . . . H7A H 0.9250 0.2908 0.8659 0.069 Uiso 1 1 calc R . . H7B H 0.8510 0.2265 0.9029 0.069 Uiso 1 1 calc R . . C8 C 1.1411(4) 0.1762(2) 0.88780(15) 0.0447(9) Uani 1 1 d . . . C9 C 1.2627(5) 0.1321(3) 0.86737(17) 0.0684(14) Uani 1 1 d . . . H9 H 1.2474 0.1102 0.8335 0.082 Uiso 1 1 calc R . . C10 C 1.4062(5) 0.1206(4) 0.89694(18) 0.0701(15) Uani 1 1 d . . . H10 H 1.4872 0.0904 0.8832 0.084 Uiso 1 1 calc R . . C11 C 1.3113(5) 0.1977(3) 0.96658(18) 0.0620(13) Uani 1 1 d . . . H11 H 1.3274 0.2194 1.0004 0.074 Uiso 1 1 calc R . . C12 C 1.4300(4) 0.1534(3) 0.94636(17) 0.0527(10) Uani 1 1 d . A . C13A C 1.5970(11) 0.1480(6) 1.0257(4) 0.066(3) Uiso 0.504(12) 1 d P A 1 H13A H 1.5188 0.1131 1.0407 0.079 Uiso 0.504(12) 1 calc PR A 1 H13B H 1.5777 0.2033 1.0367 0.079 Uiso 0.504(12) 1 calc PR A 1 C13B C 1.629(2) 0.0782(11) 0.9890(7) 0.122(6) Uiso 0.496(12) 1 d P A 2 H13C H 1.6409 0.0445 0.9582 0.146 Uiso 0.496(12) 1 calc PR A 2 H13D H 1.5494 0.0525 1.0094 0.146 Uiso 0.496(12) 1 calc PR A 2 C14A C 1.7644(9) 0.1223(5) 1.0466(3) 0.047(3) Uiso 0.547(16) 1 d P A 1 C14B C 1.7945(13) 0.0811(7) 1.0237(5) 0.062(4) Uiso 0.453(16) 1 d P A 2 C15A C 1.8034(12) 0.0470(6) 1.0658(4) 0.066(4) Uiso 0.510(14) 1 d P A 1 H15A H 1.7280 0.0054 1.0621 0.080 Uiso 0.510(14) 1 calc PR A 1 C15B C 1.8643(16) 0.0163(9) 1.0342(5) 0.093(5) Uiso 0.490(14) 1 d P A 2 H15B H 1.8211 -0.0325 1.0211 0.111 Uiso 0.490(14) 1 calc PR A 2 C16A C 1.9511(13) 0.0318(7) 1.0901(5) 0.056(4) Uiso 0.450(18) 1 d P A 1 H16A H 1.9686 -0.0172 1.1080 0.067 Uiso 0.450(18) 1 calc PR A 1 C16B C 2.0013(13) 0.0169(7) 1.0643(5) 0.073(4) Uiso 0.550(18) 1 d P A 2 H16B H 2.0562 -0.0321 1.0686 0.087 Uiso 0.550(18) 1 calc PR A 2 C18 C 2.0185(6) 0.1563(3) 1.07734(19) 0.0671(13) Uani 1 1 d . . . H18 H 2.0967 0.1958 1.0847 0.081 Uiso 1 1 calc R B 1 C19A C 1.8852(13) 0.1855(9) 1.0576(5) 0.046(4) Uiso 0.44(3) 1 d P A 1 H19A H 1.8673 0.2405 1.0511 0.055 Uiso 0.44(3) 1 calc PR A 1 C19B C 1.8537(15) 0.1577(9) 1.0419(5) 0.067(3) Uiso 0.56(3) 1 d P A 2 H19B H 1.7990 0.2058 1.0335 0.080 Uiso 0.56(3) 1 calc PR A 2 C20 C 0.5944(4) -0.1251(2) 0.84454(15) 0.0414(8) Uani 1 1 d . . . C21 C 0.4251(4) -0.1214(2) 0.82022(13) 0.0337(7) Uani 1 1 d . . . C22 C 0.3257(4) -0.1885(2) 0.82385(13) 0.0332(7) Uani 1 1 d . . . H22 H 0.3636 -0.2345 0.8421 0.040 Uiso 1 1 calc R . . C23 C 0.1694(4) -0.18684(19) 0.80025(12) 0.0286(7) Uani 1 1 d . . . C24 C 0.1147(4) -0.11959(19) 0.77108(13) 0.0306(7) Uani 1 1 d . . . H24 H 0.0114 -0.1190 0.7545 0.037 Uiso 1 1 calc R . . C26 C 0.2157(4) -0.05296(19) 0.76688(13) 0.0294(7) Uani 1 1 d . . . C27 C 0.1629(4) 0.01796(19) 0.73251(13) 0.0311(7) Uani 1 1 d . . . C28 C 0.3679(4) -0.0531(2) 0.79263(13) 0.0314(7) Uani 1 1 d . . . H28 H 0.4324 -0.0072 0.7915 0.038 Uiso 1 1 calc R . . C30 C 0.2799(4) 0.1317(2) 0.60055(13) 0.0326(7) Uani 1 1 d . . . C31 C 0.3365(3) 0.11559(19) 0.54711(12) 0.0277(6) Uani 1 1 d . . . C32 C 0.4971(4) 0.12607(19) 0.53814(12) 0.0299(7) Uani 1 1 d . . . H32 H 0.5698 0.1447 0.5651 0.036 Uiso 1 1 calc R . . C33 C 0.5483(3) 0.1085(2) 0.48861(12) 0.0290(7) Uani 1 1 d . . . C34 C 0.7216(4) 0.1163(2) 0.47949(14) 0.0360(8) Uani 1 1 d . . . C35 C 0.4417(4) 0.0772(2) 0.44913(12) 0.0293(7) Uani 1 1 d . . . H35 H 0.4777 0.0631 0.4166 0.035 Uiso 1 1 calc R . . C36 C 0.2808(3) 0.06687(19) 0.45808(12) 0.0280(7) Uani 1 1 d . C . C37 C 0.2274(4) 0.0880(2) 0.50645(12) 0.0304(7) Uani 1 1 d . . . H37 H 0.1189 0.0839 0.5119 0.036 Uiso 1 1 calc R . . C38 C 0.1706(4) 0.0256(2) 0.41736(13) 0.0362(8) Uani 1 1 d . . . N1 N 0.4698(3) 0.21090(16) 0.75604(10) 0.0289(6) Uani 1 1 d . . . N2 N 2.0685(4) 0.0831(2) 1.08935(16) 0.0621(10) Uani 1 1 d . A . O1 O 1.0001(3) 0.1800(2) 0.85569(11) 0.0643(9) Uani 1 1 d . . . O2 O 1.5785(4) 0.1435(3) 0.97432(14) 0.0871(12) Uani 1 1 d . . . O3 O 0.3799(3) 0.14715(17) 0.63812(9) 0.0452(6) Uani 1 1 d . . . O5 O 0.1310(3) 0.1314(2) 0.60483(10) 0.0540(7) Uani 1 1 d . . . O7 O 0.7516(3) 0.09344(18) 0.43146(10) 0.0476(7) Uani 1 1 d . . . H7 H 0.8477 0.0985 0.4279 0.071 Uiso 1 1 calc R . . O8 O 0.2290(3) -0.02343(15) 0.38638(9) 0.0375(5) Uani 1 1 d . . . O9A O 0.0250(7) 0.0581(6) 0.4085(3) 0.041(2) Uiso 0.427(15) 1 d P C 1 O9B O 0.0239(5) 0.0217(4) 0.4210(2) 0.0348(16) Uiso 0.573(15) 1 d P . 2 O10 O 0.6717(3) -0.18951(18) 0.84480(14) 0.0671(9) Uani 1 1 d . . . O11 O 0.8234(3) 0.1394(2) 0.51234(11) 0.0587(8) Uani 1 1 d . . . O12 O 0.6514(3) -0.05884(17) 0.86285(14) 0.0659(9) Uani 1 1 d . . . H12 H 0.7439 -0.0660 0.8753 0.099 Uiso 1 1 calc R . . O13 O 0.2516(3) 0.07847(14) 0.73324(10) 0.0432(6) Uani 1 1 d . . . O14 O 0.0329(3) 0.01056(16) 0.70470(11) 0.0541(8) Uani 1 1 d . . . Zn1 Zn 0.28378(4) 0.19254(2) 0.700769(14) 0.02848(10) Uani 1 1 d . . . Zn2 Zn -0.03286(4) 0.08038(2) 0.645238(15) 0.02923(11) Uani 1 1 d . . . O2W O 0.5393(10) 0.9794(5) 0.6830(3) 0.098(2) Uiso 0.50 1 d P . . O1W O 0.6862(12) 0.9605(6) 0.7176(4) 0.121(3) Uiso 0.50 1 d P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O4 0.0275(12) 0.0378(14) 0.0493(15) 0.0103(11) -0.0077(10) -0.0096(10) O6 0.0320(12) 0.0312(13) 0.0618(16) 0.0154(12) 0.0011(11) -0.0010(10) C29 0.0285(16) 0.0279(17) 0.0347(17) 0.0016(14) 0.0030(13) -0.0045(13) C1 0.0289(16) 0.0290(17) 0.0416(18) -0.0072(15) -0.0092(14) 0.0010(13) C2 0.045(2) 0.067(3) 0.067(3) -0.024(2) -0.026(2) 0.015(2) C3 0.0325(17) 0.0361(19) 0.045(2) -0.0032(16) -0.0113(15) 0.0059(14) C4 0.0324(18) 0.046(2) 0.041(2) -0.0050(16) -0.0144(15) 0.0015(15) C5 0.040(2) 0.046(2) 0.049(2) -0.0182(18) -0.0185(17) 0.0077(16) C6 0.0317(17) 0.0370(19) 0.044(2) -0.0089(16) -0.0127(15) 0.0082(14) C7 0.044(2) 0.060(3) 0.063(3) -0.019(2) -0.031(2) 0.0135(19) C8 0.0311(18) 0.051(2) 0.049(2) -0.0018(18) -0.0180(16) 0.0025(15) C9 0.047(2) 0.113(4) 0.042(2) -0.015(3) -0.0153(19) 0.021(3) C10 0.040(2) 0.117(4) 0.051(3) -0.008(3) -0.0101(19) 0.023(3) C11 0.049(2) 0.069(3) 0.062(3) -0.022(2) -0.031(2) 0.009(2) C12 0.0303(19) 0.067(3) 0.057(2) 0.001(2) -0.0175(17) 0.0023(18) C18 0.058(3) 0.074(3) 0.069(3) -0.003(3) 0.003(2) -0.007(2) C20 0.0310(17) 0.037(2) 0.053(2) 0.0049(17) -0.0122(16) -0.0027(15) C21 0.0256(15) 0.0323(18) 0.0414(18) 0.0023(15) -0.0087(13) -0.0012(13) C22 0.0291(16) 0.0288(17) 0.0406(18) 0.0073(14) -0.0035(13) 0.0000(13) C23 0.0232(14) 0.0251(16) 0.0369(17) 0.0014(13) -0.0006(12) -0.0042(12) C24 0.0206(14) 0.0303(17) 0.0394(18) 0.0033(14) -0.0060(13) -0.0031(12) C26 0.0251(15) 0.0261(16) 0.0357(17) 0.0019(13) -0.0053(12) 0.0007(12) C27 0.0278(15) 0.0285(17) 0.0359(17) 0.0004(14) -0.0047(13) -0.0006(13) C28 0.0274(15) 0.0260(16) 0.0398(18) 0.0017(14) -0.0039(13) -0.0056(12) C30 0.0386(18) 0.0295(17) 0.0295(16) 0.0004(13) 0.0016(14) 0.0058(14) C31 0.0259(15) 0.0267(16) 0.0298(16) -0.0014(13) -0.0020(12) -0.0017(12) C32 0.0274(15) 0.0292(17) 0.0318(16) -0.0015(13) -0.0054(12) -0.0029(12) C33 0.0216(14) 0.0322(17) 0.0328(16) 0.0009(13) -0.0002(12) -0.0034(12) C34 0.0232(16) 0.040(2) 0.044(2) 0.0031(16) 0.0019(14) -0.0033(13) C35 0.0251(15) 0.0335(17) 0.0295(15) -0.0051(14) 0.0035(12) -0.0014(13) C36 0.0229(14) 0.0316(17) 0.0289(16) -0.0040(13) -0.0017(12) -0.0021(12) C37 0.0201(14) 0.0384(19) 0.0327(16) -0.0013(14) 0.0025(12) -0.0019(12) C38 0.0233(15) 0.053(2) 0.0319(17) -0.0061(16) 0.0007(13) -0.0066(14) N1 0.0249(13) 0.0287(14) 0.0315(14) -0.0023(11) -0.0081(11) -0.0010(10) N2 0.0431(19) 0.058(2) 0.080(3) 0.009(2) -0.0258(18) -0.0037(17) O1 0.0406(15) 0.083(2) 0.0636(19) -0.0273(16) -0.0317(14) 0.0216(14) O2 0.0440(18) 0.131(4) 0.080(3) -0.006(2) -0.0302(16) 0.015(2) O3 0.0487(15) 0.0552(17) 0.0314(13) -0.0122(12) 0.0006(11) -0.0013(13) O5 0.0360(14) 0.088(2) 0.0390(14) 0.0044(14) 0.0101(11) 0.0130(14) O7 0.0215(11) 0.080(2) 0.0414(14) 0.0059(14) 0.0057(10) -0.0013(12) O8 0.0313(12) 0.0423(14) 0.0373(13) -0.0126(11) -0.0063(10) -0.0036(10) O10 0.0453(16) 0.0474(18) 0.103(3) -0.0092(17) -0.0303(16) 0.0105(13) O11 0.0252(13) 0.086(2) 0.0637(18) -0.0203(17) -0.0039(12) -0.0138(13) O12 0.0383(15) 0.0461(17) 0.107(3) -0.0124(17) -0.0349(16) 0.0017(12) O13 0.0406(14) 0.0291(13) 0.0567(16) 0.0124(11) -0.0159(11) -0.0108(10) O14 0.0450(15) 0.0421(15) 0.0692(18) 0.0198(13) -0.0324(13) -0.0127(12) Zn1 0.01947(17) 0.0347(2) 0.02984(19) -0.00655(16) -0.00704(13) 0.00337(14) Zn2 0.02315(18) 0.0271(2) 0.0358(2) -0.00483(16) -0.00776(14) 0.00103(14) _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 O4 C29 1.254(4) . ? O4 Zn1 1.951(2) 2_546 ? O6 C29 1.257(4) . ? O6 Zn2 1.943(2) 2_546 ? C29 C23 1.508(4) . ? C1 N1 1.341(4) . ? C1 C3 1.378(4) . ? C2 C8 1.362(6) . ? C2 C11 1.401(5) . ? C3 C4 1.380(5) . ? C4 C5 1.385(5) . ? C4 C7 1.511(5) . ? C5 C6 1.383(5) . ? C6 N1 1.343(4) . ? C7 O1 1.396(5) . ? C8 O1 1.379(4) . ? C8 C9 1.383(6) . ? C9 C10 1.376(6) . ? C10 C12 1.365(6) . ? C11 C12 1.364(6) . ? C12 O2 1.388(4) . ? C13A O2 1.302(10) . ? C13A C14A 1.515(12) . ? C13B O2 1.201(16) . ? C13B C14B 1.583(19) . ? C14A C15A 1.361(13) . ? C14A C19A 1.461(18) . ? C14B C15B 1.235(17) . ? C14B C19B 1.42(2) . ? C15A C16A 1.359(13) . ? C15B C16B 1.324(15) . ? C16A N2 1.295(11) . ? C16B N2 1.360(11) . ? C18 C19A 1.278(11) . ? C18 N2 1.303(6) . ? C18 C19B 1.584(15) . ? C20 O10 1.242(4) . ? C20 O12 1.263(4) . ? C20 C21 1.499(4) . ? C21 C22 1.388(5) . ? C21 C28 1.388(5) . ? C22 C23 1.393(4) . ? C23 C24 1.388(4) . ? C24 C26 1.393(4) . ? C26 C28 1.382(4) . ? C26 C27 1.502(4) . ? C27 O13 1.241(4) . ? C27 O14 1.253(4) . ? C30 O3 1.242(4) . ? C30 O5 1.258(4) . ? C30 C31 1.495(4) . ? C31 C32 1.391(4) . ? C31 C37 1.396(4) . ? C32 C33 1.390(4) . ? C33 C35 1.384(4) . ? C33 C34 1.491(4) . ? C34 O11 1.204(4) . ? C34 O7 1.318(4) . ? C35 C36 1.392(4) . ? C36 C37 1.384(4) . ? C36 C38 1.491(4) . ? C38 O9B 1.240(5) . ? C38 O8 1.253(4) . ? C38 O9A 1.332(8) . ? C38 Zn2 2.568(3) 3_556 ? N1 Zn1 2.031(3) . ? O3 Zn1 1.984(2) . ? O5 Zn2 1.964(3) . ? O8 Zn2 1.999(2) 3_556 ? O9B Zn2 2.382(5) 3_556 ? O10 Zn1 2.304(3) 2_646 ? O13 Zn1 2.076(2) . ? O14 Zn2 1.940(3) . ? Zn1 O4 1.951(2) 2_556 ? Zn1 O10 2.304(3) 2_656 ? Zn2 O6 1.943(2) 2_556 ? Zn2 O8 1.999(2) 3_556 ? Zn2 O9B 2.382(5) 3_556 ? Zn2 C38 2.568(3) 3_556 ? O2W O1W 1.485(12) . ? 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 C29 O4 Zn1 136.0(2) . 2_546 ? C29 O6 Zn2 131.7(2) . 2_546 ? O4 C29 O6 126.2(3) . . ? O4 C29 C23 117.8(3) . . ? O6 C29 C23 116.0(3) . . ? N1 C1 C3 123.2(3) . . ? C8 C2 C11 119.3(4) . . ? C1 C3 C4 119.4(3) . . ? C3 C4 C5 117.9(3) . . ? C3 C4 C7 122.3(3) . . ? C5 C4 C7 119.8(3) . . ? C4 C5 C6 119.7(3) . . ? N1 C6 C5 122.5(3) . . ? O1 C7 C4 108.7(3) . . ? C2 C8 O1 125.1(4) . . ? C2 C8 C9 119.9(3) . . ? O1 C8 C9 114.9(3) . . ? C10 C9 C8 120.2(4) . . ? C12 C10 C9 120.2(4) . . ? C12 C11 C2 120.4(4) . . ? C10 C12 C11 120.0(4) . . ? C10 C12 O2 118.8(4) . . ? C11 C12 O2 121.2(4) . . ? O2 C13A C14A 111.5(7) . . ? O2 C13B C14B 114.4(13) . . ? C15A C14A C19A 115.9(8) . . ? C15A C14A C13A 124.5(8) . . ? C19A C14A C13A 118.3(8) . . ? C15B C14B C19B 123.5(12) . . ? C15B C14B C13B 118.1(13) . . ? C19B C14B C13B 118.4(11) . . ? C14A C15A C16A 120.8(10) . . ? C14B C15B C16B 119.3(14) . . ? N2 C16A C15A 122.3(10) . . ? C15B C16B N2 125.5(11) . . ? C19A C18 N2 133.8(9) . . ? C19A C18 C19B 23.2(6) . . ? N2 C18 C19B 113.2(7) . . ? C18 C19A C14A 112.0(10) . . ? C14B C19B C18 115.9(9) . . ? O10 C20 O12 123.6(3) . . ? O10 C20 C21 120.7(3) . . ? O12 C20 C21 115.7(3) . . ? C22 C21 C28 119.6(3) . . ? C22 C21 C20 119.4(3) . . ? C28 C21 C20 121.0(3) . . ? C21 C22 C23 120.1(3) . . ? C24 C23 C22 120.1(3) . . ? C24 C23 C29 120.5(3) . . ? C22 C23 C29 119.4(3) . . ? C23 C24 C26 119.5(3) . . ? C28 C26 C24 120.2(3) . . ? C28 C26 C27 119.5(3) . . ? C24 C26 C27 120.3(3) . . ? O13 C27 O14 125.2(3) . . ? O13 C27 C26 117.9(3) . . ? O14 C27 C26 116.9(3) . . ? C26 C28 C21 120.4(3) . . ? O3 C30 O5 122.9(3) . . ? O3 C30 C31 119.3(3) . . ? O5 C30 C31 117.7(3) . . ? C32 C31 C37 120.1(3) . . ? C32 C31 C30 120.4(3) . . ? C37 C31 C30 119.5(3) . . ? C31 C32 C33 119.6(3) . . ? C35 C33 C32 120.3(3) . . ? C35 C33 C34 119.8(3) . . ? C32 C33 C34 119.7(3) . . ? O11 C34 O7 123.6(3) . . ? O11 C34 C33 124.2(3) . . ? O7 C34 C33 112.2(3) . . ? C33 C35 C36 120.1(3) . . ? C37 C36 C35 119.9(3) . . ? C37 C36 C38 120.2(3) . . ? C35 C36 C38 119.6(3) . . ? C36 C37 C31 119.9(3) . . ? O9B C38 O8 116.8(4) . . ? O9B C38 O9A 30.4(3) . . ? O8 C38 O9A 123.4(4) . . ? O9B C38 C36 122.1(3) . . ? O8 C38 C36 118.5(3) . . ? O9A C38 C36 116.1(4) . . ? O9B C38 Zn2 67.3(3) . 3_556 ? O8 C38 Zn2 49.64(16) . 3_556 ? O9A C38 Zn2 79.1(3) . 3_556 ? C36 C38 Zn2 163.5(3) . 3_556 ? C1 N1 C6 117.4(3) . . ? C1 N1 Zn1 117.0(2) . . ? C6 N1 Zn1 125.6(2) . . ? C16A N2 C18 112.1(6) . . ? C16A N2 C16B 36.9(5) . . ? C18 N2 C16B 121.2(6) . . ? C8 O1 C7 119.0(3) . . ? C13B O2 C13A 74.3(9) . . ? C13B O2 C12 122.5(9) . . ? C13A O2 C12 122.3(5) . . ? C30 O3 Zn1 113.6(2) . . ? C30 O5 Zn2 141.5(2) . . ? C38 O8 Zn2 101.8(2) . 3_556 ? C38 O9B Zn2 84.0(3) . 3_556 ? C20 O10 Zn1 145.3(3) . 2_646 ? C27 O13 Zn1 144.7(2) . . ? C27 O14 Zn2 124.0(2) . . ? O4 Zn1 O3 134.84(10) 2_556 . ? O4 Zn1 N1 116.78(10) 2_556 . ? O3 Zn1 N1 105.79(11) . . ? O4 Zn1 O13 102.05(11) 2_556 . ? O3 Zn1 O13 92.94(11) . . ? N1 Zn1 O13 88.68(10) . . ? O4 Zn1 O10 82.58(11) 2_556 2_656 ? O3 Zn1 O10 79.80(12) . 2_656 ? N1 Zn1 O10 94.32(10) . 2_656 ? O13 Zn1 O10 172.66(12) . 2_656 ? O14 Zn2 O6 110.54(12) . 2_556 ? O14 Zn2 O5 119.56(12) . . ? O6 Zn2 O5 96.34(12) 2_556 . ? O14 Zn2 O8 101.89(10) . 3_556 ? O6 Zn2 O8 101.27(10) 2_556 3_556 ? O5 Zn2 O8 125.09(11) . 3_556 ? O14 Zn2 O9B 96.22(19) . 3_556 ? O6 Zn2 O9B 149.30(16) 2_556 3_556 ? O5 Zn2 O9B 82.53(17) . 3_556 ? O8 Zn2 O9B 57.18(12) 3_556 3_556 ? O14 Zn2 C38 99.41(12) . 3_556 ? O6 Zn2 C38 127.31(11) 2_556 3_556 ? O5 Zn2 C38 105.34(11) . 3_556 ? O8 Zn2 C38 28.51(10) 3_556 3_556 ? O9B Zn2 C38 28.69(12) 3_556 3_556 ? _diffrn_measured_fraction_theta_max 0.940 _diffrn_reflns_theta_full 28.37 _diffrn_measured_fraction_theta_full 0.940 _refine_diff_density_max 0.710 _refine_diff_density_min -0.452 _refine_diff_density_rms 0.081 data_804839 _database_code_depnum_ccdc_archive 'CCDC 804839' #TrackingRef '- 804835-804839.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C36 H26 N2 O15 Zn2' _chemical_formula_sum 'C36 H26 N2 O15 Zn2' _chemical_formula_weight 857.33 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M p-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.536(5) _cell_length_b 11.784(5) _cell_length_c 17.045(5) _cell_angle_alpha 78.081(5) _cell_angle_beta 78.047(5) _cell_angle_gamma 78.722(5) _cell_volume 1620.1(13) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.31 _exptl_crystal_size_min 0.21 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.757 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 872 _exptl_absorpt_coefficient_mu 1.565 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.563 _exptl_absorpt_correction_T_max 0.718 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 9855 _diffrn_reflns_av_R_equivalents 0.0213 _diffrn_reflns_av_sigmaI/netI 0.0566 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.99 _diffrn_reflns_theta_max 28.31 _reflns_number_total 7185 _reflns_number_gt 5184 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0623P)^2^+1.0992P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7185 _refine_ls_number_parameters 489 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0728 _refine_ls_R_factor_gt 0.0463 _refine_ls_wR_factor_ref 0.1281 _refine_ls_wR_factor_gt 0.1159 _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_restrained_S_all 1.037 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.0906(5) 0.7069(4) 0.2490(3) 0.0311(9) Uani 1 1 d . . . C2 C 0.2617(5) 0.7215(3) 0.2469(2) 0.0245(8) Uani 1 1 d . . . C3 C 0.3893(5) 0.6535(3) 0.2042(2) 0.0246(8) Uani 1 1 d . . . H3 H 0.3676 0.6004 0.1760 0.029 Uiso 1 1 calc R . . C4 C 0.5476(5) 0.6641(3) 0.2031(2) 0.0217(8) Uani 1 1 d . . . C5 C 0.6855(5) 0.5856(3) 0.1594(2) 0.0235(8) Uani 1 1 d . . . C6 C 0.5792(5) 0.7456(3) 0.2445(2) 0.0231(8) Uani 1 1 d . . . H6 H 0.6855 0.7550 0.2430 0.028 Uiso 1 1 calc R . . C7 C 0.4511(5) 0.8126(3) 0.2879(2) 0.0243(8) Uani 1 1 d . . . C8 C 0.4883(5) 0.8930(3) 0.3370(2) 0.0260(8) Uani 1 1 d . . . C9 C 0.2933(5) 0.8000(3) 0.2896(2) 0.0256(8) Uani 1 1 d . . . H9 H 0.2082 0.8441 0.3194 0.031 Uiso 1 1 calc R . . C10 C 0.8777(5) 1.4176(4) 0.3453(3) 0.0352(10) Uani 1 1 d . . . H10 H 0.8637 1.4671 0.2963 0.042 Uiso 1 1 calc R . . C11 C 1.0062(5) 1.4204(4) 0.3808(3) 0.0301(9) Uani 1 1 d . . . H11 H 1.0793 1.4716 0.3560 0.036 Uiso 1 1 calc R . . C12 C 1.0272(5) 1.3469(3) 0.4537(2) 0.0259(8) Uani 1 1 d . . . C13 C 0.9155(5) 1.2726(4) 0.4891(3) 0.0319(9) Uani 1 1 d . . . H13 H 0.9269 1.2221 0.5380 0.038 Uiso 1 1 calc R . . C14 C 0.7874(5) 1.2739(4) 0.4513(3) 0.0342(10) Uani 1 1 d . . . H14 H 0.7107 1.2252 0.4754 0.041 Uiso 1 1 calc R . . C15 C 1.1684(5) 1.3453(4) 0.4939(2) 0.0305(9) Uani 1 1 d . . . H15A H 1.1308 1.3595 0.5493 0.037 Uiso 1 1 calc R . . H15B H 1.2386 1.2698 0.4953 0.037 Uiso 1 1 calc R . . C16 C 1.3755(5) 1.4629(3) 0.4763(2) 0.0271(8) Uani 1 1 d . . . C17 C 1.4541(5) 1.5507(4) 0.4263(2) 0.0308(9) Uani 1 1 d . . . H17 H 1.4235 1.5842 0.3762 0.037 Uiso 1 1 calc R . . C18 C 1.4229(5) 1.4110(3) 0.5503(2) 0.0300(9) Uani 1 1 d . . . H18 H 1.3722 1.3509 0.5837 0.036 Uiso 1 1 calc R . . C19 C 0.4804(5) 1.2714(3) 0.3135(2) 0.0263(8) Uani 1 1 d . . . C20 C 0.3405(4) 1.2607(3) 0.2768(2) 0.0234(8) Uani 1 1 d . . . C21 C 0.2418(5) 1.1770(3) 0.3154(2) 0.0251(8) Uani 1 1 d . . . H21 H 0.2664 1.1261 0.3622 0.030 Uiso 1 1 calc R . . C22 C 0.1071(5) 1.1691(3) 0.2844(2) 0.0226(8) Uani 1 1 d . . . C23 C 0.3043(4) 1.3352(3) 0.2057(2) 0.0207(7) Uani 1 1 d . . . H23 H 0.3693 1.3916 0.1800 0.025 Uiso 1 1 calc R . . C24 C 0.1729(4) 1.3261(3) 0.1730(2) 0.0216(8) Uani 1 1 d . . . C25 C 0.8669(4) 0.5982(3) -0.0951(2) 0.0220(8) Uani 1 1 d . . . C26 C 0.6921(5) 0.1908(3) 0.1109(2) 0.0292(9) Uani 1 1 d . . . H26 H 0.7695 0.1741 0.1446 0.035 Uiso 1 1 calc R . . C27 C 0.5886(5) 0.1107(3) 0.1193(2) 0.0302(9) Uani 1 1 d . . . H27 H 0.5975 0.0419 0.1575 0.036 Uiso 1 1 calc R . . C28 C 0.4708(5) 0.1344(3) 0.0700(2) 0.0247(8) Uani 1 1 d . . . C29 C 0.4672(5) 0.2370(3) 0.0131(2) 0.0298(9) Uani 1 1 d . . . H29 H 0.3918 0.2555 -0.0217 0.036 Uiso 1 1 calc R . . C30 C 0.5752(5) 0.3111(3) 0.0085(2) 0.0290(9) Uani 1 1 d . . . H30 H 0.5705 0.3793 -0.0304 0.035 Uiso 1 1 calc R . . C31 C 0.3500(5) 0.0533(4) 0.0786(3) 0.0300(9) Uani 1 1 d . . . H31A H 0.4052 -0.0270 0.0794 0.036 Uiso 1 1 calc R . . H31B H 0.2733 0.0569 0.1291 0.036 Uiso 1 1 calc R . . C32 C 0.1342(5) 0.0417(4) 0.0095(3) 0.0328(9) Uani 1 1 d . . . C33 C 0.0834(6) -0.0532(4) 0.0629(3) 0.0445(12) Uani 1 1 d . . . H33 H 0.1385 -0.0897 0.1054 0.053 Uiso 1 1 calc R . . C34 C 0.0519(6) 0.0944(4) -0.0526(3) 0.0483(13) Uani 1 1 d . . . H34 H 0.0869 0.1589 -0.0886 0.058 Uiso 1 1 calc R . . C35 C 0.0752(5) 1.2425(3) 0.2132(2) 0.0250(8) Uani 1 1 d . . . H35 H -0.0136 1.2361 0.1916 0.030 Uiso 1 1 calc R . . C38 C 0.9923(5) 1.0871(3) 0.3307(2) 0.0279(8) Uiso 1 1 d . . . N1 N 0.6872(4) 0.2915(3) 0.05659(19) 0.0232(7) Uani 1 1 d . . . N2 N 0.7724(4) 1.3448(3) 0.3802(2) 0.0345(8) Uani 1 1 d . . . O1 O 0.2681(4) 0.0896(3) 0.0117(2) 0.0487(9) Uani 1 1 d . . . O2 O 0.0804(4) 0.6499(3) 0.1923(2) 0.0517(9) Uani 1 1 d . . . H2 H -0.0145 0.6432 0.1950 0.078 Uiso 1 1 calc R . . O3 O -0.0230(4) 0.7400(4) 0.2975(2) 0.0613(11) Uani 1 1 d . . . O4 O 0.6460(3) 0.5267(2) 0.11468(16) 0.0262(6) Uani 1 1 d . . . O5 O 0.8262(3) 0.5823(3) 0.1685(2) 0.0410(8) Uani 1 1 d . . . O6 O 0.4019(4) 0.9064(3) 0.40268(18) 0.0377(7) Uani 1 1 d . . . O7 O 0.6116(4) 0.9428(3) 0.30468(18) 0.0390(7) Uani 1 1 d . . . O8 O 0.5177(3) 1.1901(2) 0.37311(16) 0.0294(6) Uani 1 1 d . . . O9 O 0.5500(4) 1.3562(3) 0.28790(19) 0.0459(9) Uani 1 1 d . . . H9A H 0.6238 1.3512 0.3132 0.069 Uiso 1 1 calc R . . O10 O 1.2529(4) 1.4356(3) 0.44699(18) 0.0398(8) Uani 1 1 d . . . O11 O 0.7866(3) 0.5171(2) -0.06322(15) 0.0264(6) Uani 1 1 d . . . O14 O 1.0257(3) 0.3747(2) 0.06459(16) 0.0291(6) Uani 1 1 d . . . O13 O 0.8671(4) 1.0944(3) 0.30026(18) 0.0358(7) Uiso 1 1 d . . . O18 O 1.0201(4) 1.0247(3) 0.39581(19) 0.0406(8) Uani 1 1 d . . . O1W O 0.7286(4) 0.9751(3) 0.47304(18) 0.0315(6) Uiso 1 1 d D . . Zn1 Zn 0.80644(5) 0.42951(4) 0.04750(3) 0.02031(12) Uani 1 1 d . . . Zn2 Zn 0.66889(6) 1.04366(4) 0.36514(3) 0.02717(13) Uani 1 1 d . . . H1B H 0.684(5) 1.010(4) 0.512(2) 0.051(15) Uiso 1 1 d D . . H1A H 0.829(2) 0.975(4) 0.465(3) 0.055(15) Uiso 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 C1 0.023(2) 0.032(2) 0.040(2) -0.0066(18) -0.0093(19) -0.0042(17) C2 0.024(2) 0.0245(19) 0.026(2) -0.0021(15) -0.0071(16) -0.0041(15) C3 0.025(2) 0.0266(19) 0.025(2) -0.0071(15) -0.0057(16) -0.0068(16) C4 0.024(2) 0.0252(18) 0.0184(18) -0.0063(14) -0.0051(15) -0.0054(15) C5 0.024(2) 0.0233(18) 0.0233(19) -0.0016(15) -0.0055(16) -0.0056(15) C6 0.0210(19) 0.0290(19) 0.0223(19) -0.0046(15) -0.0068(15) -0.0084(15) C7 0.028(2) 0.0233(19) 0.0239(19) -0.0031(15) -0.0067(16) -0.0079(15) C8 0.026(2) 0.0198(18) 0.035(2) -0.0058(16) -0.0124(18) -0.0038(15) C9 0.025(2) 0.0252(19) 0.026(2) -0.0061(15) -0.0036(16) -0.0028(15) C10 0.032(2) 0.036(2) 0.041(2) -0.0055(19) -0.017(2) -0.0051(18) C11 0.021(2) 0.034(2) 0.038(2) -0.0035(18) -0.0095(17) -0.0093(17) C12 0.024(2) 0.0257(19) 0.032(2) -0.0099(16) -0.0099(17) -0.0031(15) C13 0.026(2) 0.032(2) 0.037(2) -0.0038(18) -0.0053(18) -0.0076(17) C14 0.027(2) 0.030(2) 0.050(3) -0.015(2) -0.002(2) -0.0115(17) C15 0.030(2) 0.034(2) 0.032(2) -0.0038(17) -0.0114(18) -0.0101(17) C16 0.021(2) 0.030(2) 0.033(2) -0.0028(17) -0.0131(17) -0.0036(16) C17 0.026(2) 0.037(2) 0.032(2) 0.0026(17) -0.0161(18) -0.0066(17) C18 0.030(2) 0.026(2) 0.034(2) 0.0021(17) -0.0125(18) -0.0069(17) C19 0.023(2) 0.031(2) 0.026(2) -0.0045(16) -0.0090(16) -0.0028(16) C20 0.0189(19) 0.0277(19) 0.0253(19) -0.0036(15) -0.0072(15) -0.0047(15) C21 0.021(2) 0.0255(19) 0.026(2) 0.0011(15) -0.0051(16) -0.0018(15) C22 0.0214(19) 0.0243(18) 0.0213(18) -0.0035(15) 0.0002(15) -0.0066(15) C23 0.0185(19) 0.0223(18) 0.0217(18) 0.0000(14) -0.0051(15) -0.0066(14) C24 0.0169(18) 0.0239(18) 0.0233(18) -0.0003(14) -0.0034(15) -0.0059(14) C25 0.0163(18) 0.0250(18) 0.0243(19) -0.0067(15) -0.0029(15) -0.0001(14) C26 0.028(2) 0.030(2) 0.034(2) -0.0016(17) -0.0151(18) -0.0073(17) C27 0.035(2) 0.025(2) 0.032(2) 0.0026(16) -0.0105(18) -0.0097(17) C28 0.022(2) 0.0271(19) 0.027(2) -0.0086(16) -0.0030(16) -0.0056(15) C29 0.029(2) 0.032(2) 0.032(2) -0.0022(17) -0.0130(18) -0.0097(17) C30 0.031(2) 0.029(2) 0.030(2) 0.0005(16) -0.0130(18) -0.0063(17) C31 0.028(2) 0.031(2) 0.034(2) -0.0047(17) -0.0065(18) -0.0099(17) C32 0.023(2) 0.036(2) 0.045(3) -0.0057(19) -0.0131(19) -0.0116(17) C33 0.039(3) 0.045(3) 0.055(3) 0.012(2) -0.024(2) -0.023(2) C34 0.043(3) 0.049(3) 0.055(3) 0.021(2) -0.024(2) -0.029(2) C35 0.0183(19) 0.031(2) 0.027(2) -0.0022(16) -0.0078(16) -0.0065(15) N1 0.0223(17) 0.0230(16) 0.0272(17) -0.0062(13) -0.0064(13) -0.0065(13) N2 0.0259(19) 0.038(2) 0.045(2) -0.0137(17) -0.0142(16) -0.0043(15) O1 0.0404(19) 0.058(2) 0.057(2) 0.0127(17) -0.0271(16) -0.0343(16) O2 0.0257(17) 0.074(2) 0.070(2) -0.042(2) -0.0090(16) -0.0131(16) O3 0.0265(19) 0.094(3) 0.074(3) -0.044(2) -0.0020(18) -0.0115(18) O4 0.0240(15) 0.0296(14) 0.0295(15) -0.0129(11) -0.0082(12) -0.0031(11) O5 0.0176(15) 0.056(2) 0.059(2) -0.0299(17) -0.0088(14) -0.0042(13) O6 0.0421(19) 0.0396(17) 0.0326(17) -0.0164(13) 0.0019(14) -0.0075(14) O7 0.0412(19) 0.0401(17) 0.0449(18) -0.0182(14) -0.0021(15) -0.0228(14) O8 0.0286(15) 0.0337(15) 0.0272(14) -0.0006(12) -0.0141(12) -0.0033(12) O9 0.047(2) 0.0507(19) 0.0491(19) 0.0139(16) -0.0320(16) -0.0282(16) O10 0.0362(18) 0.0508(19) 0.0402(17) 0.0104(14) -0.0223(14) -0.0278(15) O11 0.0260(15) 0.0321(14) 0.0209(13) 0.0029(11) -0.0079(11) -0.0079(12) O14 0.0212(14) 0.0366(15) 0.0344(15) -0.0089(12) -0.0168(12) -0.0009(12) O18 0.0305(17) 0.0408(17) 0.0432(18) 0.0140(14) -0.0066(14) -0.0104(13) Zn1 0.0167(2) 0.0234(2) 0.0225(2) -0.00254(17) -0.00632(17) -0.00550(16) Zn2 0.0275(3) 0.0280(2) 0.0291(3) -0.00294(19) -0.0070(2) -0.01169(19) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 O3 1.195(5) . ? C1 O2 1.311(5) . ? C1 C2 1.496(5) . ? C2 C9 1.384(5) . ? C2 C3 1.389(5) . ? C3 C4 1.377(5) . ? C3 H3 0.9300 . ? C4 C6 1.397(5) . ? C4 C5 1.514(5) . ? C5 O5 1.235(5) . ? C5 O4 1.263(4) . ? C6 C7 1.392(5) . ? C6 H6 0.9300 . ? C7 C9 1.377(5) . ? C7 C8 1.500(5) . ? C8 O6 1.228(5) . ? C8 O7 1.274(5) . ? C9 H9 0.9300 . ? C10 N2 1.329(5) . ? C10 C11 1.367(5) . ? C10 H10 0.9300 . ? C11 C12 1.383(5) . ? C11 H11 0.9300 . ? C12 C13 1.383(5) . ? C12 C15 1.500(5) . ? C13 C14 1.375(6) . ? C13 H13 0.9300 . ? C14 N2 1.337(6) . ? C14 H14 0.9300 . ? C15 O10 1.414(5) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? C16 O10 1.365(4) . ? C16 C17 1.385(5) . ? C16 C18 1.387(5) . ? C17 C18 1.378(5) 2_886 ? C17 H17 0.9300 . ? C18 C17 1.378(5) 2_886 ? C18 H18 0.9300 . ? C19 O9 1.220(5) . ? C19 O8 1.290(4) . ? C19 C20 1.494(5) . ? C20 C23 1.394(5) . ? C20 C21 1.394(5) . ? C21 C22 1.387(5) . ? C21 H21 0.9300 . ? C22 C35 1.380(5) . ? C22 C38 1.501(5) 1_455 ? C23 C24 1.383(5) . ? C23 H23 0.9300 . ? C24 C35 1.394(5) . ? C24 C25 1.501(5) 2_675 ? C25 O11 1.251(4) . ? C25 O14 1.262(4) 2_765 ? C25 C24 1.501(5) 2_675 ? C26 N1 1.345(5) . ? C26 C27 1.381(5) . ? C26 H26 0.9300 . ? C27 C28 1.393(5) . ? C27 H27 0.9300 . ? C28 C29 1.384(5) . ? C28 C31 1.505(5) . ? C29 C30 1.369(5) . ? C29 H29 0.9300 . ? C30 N1 1.342(5) . ? C30 H30 0.9300 . ? C31 O1 1.409(5) . ? C31 H31A 0.9700 . ? C31 H31B 0.9700 . ? C32 C34 1.365(6) . ? C32 C33 1.369(6) . ? C32 O1 1.380(5) . ? C33 C34 1.393(6) 2 ? C33 H33 0.9300 . ? C34 C33 1.393(6) 2 ? C34 H34 0.9300 . ? C35 H35 0.9300 . ? C38 O18 1.238(5) . ? C38 O13 1.263(5) . ? C38 C22 1.501(5) 1_655 ? N1 Zn1 2.045(3) . ? O2 H2 0.8200 . ? O4 Zn1 1.943(3) . ? O7 Zn2 1.912(3) . ? O8 Zn2 1.953(3) . ? O9 H9A 0.8200 . ? O11 Zn1 1.978(2) . ? O14 C25 1.262(4) 2_765 ? O14 Zn1 1.919(3) . ? O13 Zn2 1.947(3) . ? O1W Zn2 1.977(3) . ? O1W H1B 0.834(18) . ? O1W H1A 0.836(19) . ? 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 O3 C1 O2 123.7(4) . . ? O3 C1 C2 124.6(4) . . ? O2 C1 C2 111.7(4) . . ? C9 C2 C3 119.9(4) . . ? C9 C2 C1 120.1(4) . . ? C3 C2 C1 120.0(3) . . ? C4 C3 C2 120.7(3) . . ? C4 C3 H3 119.6 . . ? C2 C3 H3 119.6 . . ? C3 C4 C6 119.3(4) . . ? C3 C4 C5 120.1(3) . . ? C6 C4 C5 120.6(3) . . ? O5 C5 O4 124.1(4) . . ? O5 C5 C4 120.1(3) . . ? O4 C5 C4 115.8(3) . . ? C7 C6 C4 119.8(3) . . ? C7 C6 H6 120.1 . . ? C4 C6 H6 120.1 . . ? C9 C7 C6 120.4(3) . . ? C9 C7 C8 120.7(4) . . ? C6 C7 C8 118.8(3) . . ? O6 C8 O7 125.4(4) . . ? O6 C8 C7 119.8(4) . . ? O7 C8 C7 114.8(4) . . ? C7 C9 C2 119.9(4) . . ? C7 C9 H9 120.1 . . ? C2 C9 H9 120.1 . . ? N2 C10 C11 120.5(4) . . ? N2 C10 H10 119.7 . . ? C11 C10 H10 119.7 . . ? C10 C11 C12 119.9(4) . . ? C10 C11 H11 120.1 . . ? C12 C11 H11 120.1 . . ? C11 C12 C13 118.5(4) . . ? C11 C12 C15 121.6(3) . . ? C13 C12 C15 119.9(4) . . ? C14 C13 C12 119.4(4) . . ? C14 C13 H13 120.3 . . ? C12 C13 H13 120.3 . . ? N2 C14 C13 120.4(4) . . ? N2 C14 H14 119.8 . . ? C13 C14 H14 119.8 . . ? O10 C15 C12 106.6(3) . . ? O10 C15 H15A 110.4 . . ? C12 C15 H15A 110.4 . . ? O10 C15 H15B 110.4 . . ? C12 C15 H15B 110.4 . . ? H15A C15 H15B 108.6 . . ? O10 C16 C17 114.9(3) . . ? O10 C16 C18 125.3(4) . . ? C17 C16 C18 119.8(4) . . ? C18 C17 C16 120.8(4) 2_886 . ? C18 C17 H17 119.6 2_886 . ? C16 C17 H17 119.6 . . ? C17 C18 C16 119.4(4) 2_886 . ? C17 C18 H18 120.3 2_886 . ? C16 C18 H18 120.3 . . ? O9 C19 O8 123.5(4) . . ? O9 C19 C20 119.5(3) . . ? O8 C19 C20 117.0(3) . . ? C23 C20 C21 119.3(3) . . ? C23 C20 C19 121.1(3) . . ? C21 C20 C19 119.5(3) . . ? C22 C21 C20 120.5(3) . . ? C22 C21 H21 119.7 . . ? C20 C21 H21 119.7 . . ? C35 C22 C21 119.1(3) . . ? C35 C22 C38 120.7(3) . 1_455 ? C21 C22 C38 120.1(3) . 1_455 ? C24 C23 C20 120.7(3) . . ? C24 C23 H23 119.6 . . ? C20 C23 H23 119.6 . . ? C23 C24 C35 118.8(3) . . ? C23 C24 C25 122.4(3) . 2_675 ? C35 C24 C25 118.8(3) . 2_675 ? O11 C25 O14 124.8(3) . 2_765 ? O11 C25 C24 118.1(3) . 2_675 ? O14 C25 C24 116.9(3) 2_765 2_675 ? N1 C26 C27 123.6(4) . . ? N1 C26 H26 118.2 . . ? C27 C26 H26 118.2 . . ? C26 C27 C28 119.1(4) . . ? C26 C27 H27 120.4 . . ? C28 C27 H27 120.4 . . ? C29 C28 C27 117.4(4) . . ? C29 C28 C31 120.9(3) . . ? C27 C28 C31 121.7(3) . . ? C30 C29 C28 119.6(4) . . ? C30 C29 H29 120.2 . . ? C28 C29 H29 120.2 . . ? N1 C30 C29 124.0(4) . . ? N1 C30 H30 118.0 . . ? C29 C30 H30 118.0 . . ? O1 C31 C28 107.8(3) . . ? O1 C31 H31A 110.1 . . ? C28 C31 H31A 110.1 . . ? O1 C31 H31B 110.1 . . ? C28 C31 H31B 110.1 . . ? H31A C31 H31B 108.5 . . ? C34 C32 C33 119.8(4) . . ? C34 C32 O1 115.4(4) . . ? C33 C32 O1 124.9(4) . . ? C32 C33 C34 119.0(4) . 2 ? C32 C33 H33 120.5 . . ? C34 C33 H33 120.5 2 . ? C32 C34 C33 121.2(4) . 2 ? C32 C34 H34 119.4 . . ? C33 C34 H34 119.4 2 . ? C22 C35 C24 121.5(3) . . ? C22 C35 H35 119.2 . . ? C24 C35 H35 119.2 . . ? O18 C38 O13 125.5(4) . . ? O18 C38 C22 119.8(4) . 1_655 ? O13 C38 C22 114.6(3) . 1_655 ? C30 N1 C26 116.1(3) . . ? C30 N1 Zn1 114.8(2) . . ? C26 N1 Zn1 128.5(3) . . ? C10 N2 C14 121.3(4) . . ? C32 O1 C31 120.5(3) . . ? C1 O2 H2 109.5 . . ? C5 O4 Zn1 122.1(3) . . ? C8 O7 Zn2 117.0(3) . . ? C19 O8 Zn2 126.7(3) . . ? C19 O9 H9A 109.5 . . ? C16 O10 C15 118.4(3) . . ? C25 O11 Zn1 120.7(2) . . ? C25 O14 Zn1 140.5(3) 2_765 . ? C38 O13 Zn2 121.9(3) . . ? Zn2 O1W H1B 117(3) . . ? Zn2 O1W H1A 104(3) . . ? H1B O1W H1A 109(3) . . ? O14 Zn1 O4 124.29(11) . . ? O14 Zn1 O11 114.29(12) . . ? O4 Zn1 O11 101.55(11) . . ? O14 Zn1 N1 110.84(12) . . ? O4 Zn1 N1 100.37(12) . . ? O11 Zn1 N1 102.71(12) . . ? O7 Zn2 O13 104.85(13) . . ? O7 Zn2 O8 114.76(13) . . ? O13 Zn2 O8 103.92(12) . . ? O7 Zn2 O1W 118.44(13) . . ? O13 Zn2 O1W 103.88(13) . . ? O8 Zn2 O1W 109.21(12) . . ? _diffrn_measured_fraction_theta_max 0.889 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 1.328 _refine_diff_density_min -0.663 _refine_diff_density_rms 0.096