# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2012 data_publication_text _journal_name_full CrystEngComm _journal_coden_cambridge 1350 _publ_contact_author_name 'Guang-Zhen Liu' _publ_contact_author_address ;College of Chemistry and Chemical Engineering, Luoyang Normal University, Luoyang, Henan 471022, China. ; _publ_contact_author_email gzliu@yahoo.com.cn _publ_contact_author_phone ' (+86) 379-65523593' _publ_contact_author_fax ' (+86) 379-65511205' loop_ _publ_author_name _publ_author_address 'Li Xiao-Ling' ;College of Chemistry and Chemical Engineering, Luoyang Normal University, Luoyang, Henan 471022, China. ; 'liu Guang-Zhen' ;College of Chemistry and Chemical Engineering, Luoyang Normal University, Luoyang, Henan 471022, China. ; 'Xin Ling-Yun' ;College of Chemistry and Chemical Engineering, Luoyang Normal University, Luoyang, Henan 471022, China. ; 'Li-Ya Wang' ;College of Chemistry and Chemical Engineering, Luoyang Normal University, Luoyang, Henan 471022, China. ; data_a _database_code_depnum_ccdc_archive 'CCDC 835961' #TrackingRef '- 1.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C44 H43 N6 O9 Zn2' _chemical_formula_weight 930.58 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 9.3233(10) _cell_length_b 10.1051(11) _cell_length_c 23.432(2) _cell_angle_alpha 78.7510(10) _cell_angle_beta 79.3290(10) _cell_angle_gamma 76.2100(10) _cell_volume 2080.4(4) _cell_formula_units_Z 2 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 6979 _cell_measurement_theta_min 2.41 _cell_measurement_theta_max 27.82 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.486 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 962 _exptl_absorpt_coefficient_mu 1.217 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7506 _exptl_absorpt_correction_T_max 0.8777 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 15815 _diffrn_reflns_av_R_equivalents 0.0187 _diffrn_reflns_av_sigmaI/netI 0.0292 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 2.27 _diffrn_reflns_theta_max 25.50 _reflns_number_total 7676 _reflns_number_gt 6403 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0403P)^2^+1.3758P] 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 7676 _refine_ls_number_parameters 555 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0428 _refine_ls_R_factor_gt 0.0329 _refine_ls_wR_factor_ref 0.0859 _refine_ls_wR_factor_gt 0.0807 _refine_ls_goodness_of_fit_ref 1.020 _refine_ls_restrained_S_all 1.020 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.0000 1.0000 0.0000 0.03241(11) Uani 1 2 d S . . Zn2 Zn 0.36121(3) 1.03358(3) 0.262488(11) 0.02775(8) Uani 1 1 d . . . Zn3 Zn 0.0000 0.5000 0.5000 0.03912(12) Uani 1 2 d S . . O1 O -0.02256(18) 1.10899(18) 0.06923(7) 0.0361(4) Uani 1 1 d . . . O2 O 0.1182(2) 1.1930(2) 0.11443(10) 0.0552(6) Uani 1 1 d . . . O3 O 0.4982(2) 1.0927(2) 0.13001(8) 0.0478(5) Uani 1 1 d . . . O4 O 0.3266(2) 0.99246(19) 0.18919(7) 0.0435(5) Uani 1 1 d . . . O5 O 0.2204(2) 0.9404(2) 0.31672(7) 0.0468(5) Uani 1 1 d . . . O6 O 0.2936(3) 1.0041(3) 0.38933(9) 0.0643(6) Uani 1 1 d . . . O7 O 0.3349(2) 0.6590(2) 0.39266(9) 0.0552(5) Uani 1 1 d . . . O8 O 0.1977(2) 0.51140(18) 0.44426(8) 0.0409(4) Uani 1 1 d . . . O9 O 0.7119(3) 0.2617(2) 0.13235(10) 0.0640(6) Uani 1 1 d . . . H2W H 0.6420 0.2122 0.1311 0.096 Uiso 1 1 d R . . H1W H 0.8037 0.2283 0.1120 0.096 Uiso 1 1 d R . . N1 N 0.2162(2) 0.9359(2) 0.02405(8) 0.0287(4) Uani 1 1 d . . . N2 N -0.0358(2) 0.7160(2) 0.46654(9) 0.0356(5) Uani 1 1 d . . . N3 N -0.1017(3) 0.4469(2) 0.42875(9) 0.0395(5) Uani 1 1 d . . . N4 N -0.0649(2) 0.8155(2) 0.06156(9) 0.0368(5) Uani 1 1 d . . . N5 N 0.3258(2) 1.2411(2) 0.25479(9) 0.0308(4) Uani 1 1 d . . . N6 N -0.4255(2) 1.9544(2) 0.27708(8) 0.0313(4) Uani 1 1 d . . . C1 C 0.4000(3) 1.0269(2) 0.13928(10) 0.0294(5) Uani 1 1 d . . . C2 C 0.3686(3) 0.9675(2) 0.08957(10) 0.0278(5) Uani 1 1 d . . . C3 C 0.4827(3) 0.8688(3) 0.06631(11) 0.0355(6) Uani 1 1 d . . . H3 H 0.5739 0.8469 0.0804 0.043 Uiso 1 1 calc R . . C4 C 0.4652(3) 0.8014(3) 0.02268(11) 0.0349(6) Uani 1 1 d . . . C5 C 0.3276(3) 0.8393(3) 0.00320(10) 0.0335(5) Uani 1 1 d . . . H5 H 0.3119 0.7955 -0.0258 0.040 Uiso 1 1 calc R . . C6 C 0.2339(3) 1.0003(2) 0.06680(9) 0.0266(5) Uani 1 1 d . . . C7 C 0.0997(3) 1.1108(3) 0.08616(10) 0.0323(5) Uani 1 1 d . . . C8 C 0.5879(3) 0.6907(3) -0.00165(13) 0.0512(7) Uani 1 1 d . . . H8A H 0.5588 0.6666 -0.0353 0.061 Uiso 1 1 calc R . . H8B H 0.6778 0.7272 -0.0152 0.061 Uiso 1 1 calc R . . C9 C 0.6212(5) 0.5649(4) 0.04201(18) 0.0857(13) Uani 1 1 d . . . H9A H 0.6557 0.5870 0.0744 0.129 Uiso 1 1 calc R . . H9B H 0.6972 0.4970 0.0240 0.129 Uiso 1 1 calc R . . H9C H 0.5324 0.5289 0.0560 0.129 Uiso 1 1 calc R . . C10 C 0.2167(3) 0.9461(3) 0.37100(11) 0.0368(6) Uani 1 1 d . . . C11 C 0.0904(3) 0.8896(3) 0.41121(10) 0.0335(6) Uani 1 1 d . . . C12 C 0.0876(3) 0.7511(3) 0.43334(10) 0.0318(5) Uani 1 1 d . . . C13 C -0.1576(3) 0.8124(3) 0.47835(11) 0.0412(6) Uani 1 1 d . . . H13 H -0.2415 0.7848 0.5010 0.049 Uiso 1 1 calc R . . C14 C -0.1649(3) 0.9526(3) 0.45830(11) 0.0403(6) Uani 1 1 d . . . C15 C -0.0366(3) 0.9878(3) 0.42496(11) 0.0417(6) Uani 1 1 d . . . H15 H -0.0357 1.0805 0.4114 0.050 Uiso 1 1 calc R . . C16 C 0.2189(3) 0.6322(3) 0.42235(11) 0.0359(6) Uani 1 1 d . . . C17 C -0.3058(3) 1.0607(3) 0.46918(13) 0.0514(7) Uani 1 1 d . . . H17A H -0.3668 1.0281 0.5050 0.062 Uiso 1 1 calc R . . H17B H -0.2799 1.1446 0.4744 0.062 Uiso 1 1 calc R . . C18 C -0.3938(4) 1.0918(4) 0.41860(15) 0.0637(9) Uani 1 1 d . . . H18A H -0.3308 1.1161 0.3826 0.096 Uiso 1 1 calc R . . H18B H -0.4769 1.1672 0.4246 0.096 Uiso 1 1 calc R . . H18C H -0.4298 1.0117 0.4163 0.096 Uiso 1 1 calc R . . C19 C -0.0088(3) 0.3845(3) 0.38691(12) 0.0436(6) Uani 1 1 d . . . H19 H 0.0931 0.3653 0.3887 0.052 Uiso 1 1 calc R . . C20 C -0.0561(3) 0.3468(3) 0.34082(12) 0.0426(6) Uani 1 1 d . . . H20 H 0.0134 0.3025 0.3130 0.051 Uiso 1 1 calc R . . C21 C -0.2066(3) 0.3748(3) 0.33610(11) 0.0379(6) Uani 1 1 d . . . C22 C -0.3035(3) 0.4375(3) 0.38046(12) 0.0422(6) Uani 1 1 d . . . H22 H -0.4060 0.4571 0.3799 0.051 Uiso 1 1 calc R . . C23 C -0.2480(3) 0.4706(3) 0.42533(12) 0.0428(6) Uani 1 1 d . . . H23 H -0.3155 0.5114 0.4547 0.051 Uiso 1 1 calc R . . C24 C -0.2624(3) 0.3424(3) 0.28492(12) 0.0462(7) Uani 1 1 d . . . H24A H -0.3609 0.3220 0.2982 0.055 Uiso 1 1 calc R . . H24B H -0.1966 0.2603 0.2721 0.055 Uiso 1 1 calc R . . C25 C -0.2713(3) 0.4599(3) 0.23229(12) 0.0462(7) Uani 1 1 d . . . H25A H -0.3327 0.4443 0.2061 0.055 Uiso 1 1 calc R . . H25B H -0.3183 0.5466 0.2462 0.055 Uiso 1 1 calc R . . C26 C -0.1176(3) 0.4697(3) 0.19869(13) 0.0502(7) Uani 1 1 d . . . H26A H -0.0544 0.4744 0.2265 0.060 Uiso 1 1 calc R . . H26B H -0.0757 0.3852 0.1824 0.060 Uiso 1 1 calc R . . C27 C -0.1103(3) 0.5903(3) 0.14926(12) 0.0396(6) Uani 1 1 d . . . C28 C -0.0179(3) 0.5721(3) 0.09630(12) 0.0482(7) Uani 1 1 d . . . H28 H 0.0313 0.4840 0.0893 0.058 Uiso 1 1 calc R . . C29 C 0.0003(3) 0.6855(3) 0.05428(13) 0.0476(7) Uani 1 1 d . . . H29 H 0.0613 0.6708 0.0189 0.057 Uiso 1 1 calc R . . C30 C -0.1578(3) 0.8324(3) 0.11166(11) 0.0377(6) Uani 1 1 d . . . H30 H -0.2066 0.9216 0.1173 0.045 Uiso 1 1 calc R . . C31 C -0.1851(3) 0.7240(3) 0.15565(11) 0.0405(6) Uani 1 1 d . . . C32 C -0.3889(3) 1.8330(3) 0.31185(11) 0.0392(6) Uani 1 1 d . . . H32A H -0.4646 1.7919 0.3343 0.047 Uiso 1 1 calc R . . C33 C -0.2430(3) 1.7676(3) 0.31532(12) 0.0411(6) Uani 1 1 d . . . H33A H -0.2223 1.6838 0.3402 0.049 Uiso 1 1 calc R . . C36 C -0.3138(3) 2.0131(2) 0.24733(11) 0.0351(6) Uani 1 1 d . . . H36A H -0.3375 2.0991 0.2243 0.042 Uiso 1 1 calc R . . C35 C -0.1654(3) 1.9529(3) 0.24901(12) 0.0379(6) Uani 1 1 d . . . H35A H -0.0918 1.9984 0.2278 0.046 Uiso 1 1 calc R . . C34 C -0.1262(3) 1.8239(2) 0.28248(11) 0.0332(5) Uani 1 1 d . . . C37 C 0.0330(3) 1.7457(3) 0.28282(12) 0.0415(6) Uani 1 1 d . . . H37A H 0.0326 1.6486 0.2958 0.050 Uiso 1 1 calc R . . H37B H 0.0750 1.7764 0.3116 0.050 Uiso 1 1 calc R . . C38 C 0.1338(3) 1.7607(3) 0.22476(13) 0.0406(6) Uani 1 1 d . . . H38A H 0.1349 1.8576 0.2113 0.049 Uiso 1 1 calc R . . H38B H 0.0944 1.7280 0.1959 0.049 Uiso 1 1 calc R . . C42 C 0.3433(3) 1.3033(3) 0.29776(11) 0.0347(6) Uani 1 1 d . . . H39 H 0.3634 1.2492 0.3335 0.042 Uiso 1 1 calc R . . C41 C 0.3331(3) 1.4429(3) 0.29179(12) 0.0387(6) Uani 1 1 d . . . H40 H 0.3443 1.4816 0.3232 0.046 Uiso 1 1 calc R . . C40 C 0.3061(3) 1.5262(3) 0.23872(12) 0.0368(6) Uani 1 1 d . . . C44 C 0.2857(3) 1.4617(3) 0.19463(12) 0.0426(6) Uani 1 1 d . . . H42 H 0.2653 1.5138 0.1586 0.051 Uiso 1 1 calc R . . C43 C 0.2953(3) 1.3217(3) 0.20358(12) 0.0400(6) Uani 1 1 d . . . H43 H 0.2803 1.2812 0.1734 0.048 Uiso 1 1 calc R . . C39 C 0.2939(3) 1.6799(3) 0.22922(15) 0.0482(7) Uani 1 1 d . . . H44A H 0.3583 1.7065 0.1933 0.058 Uiso 1 1 calc R . . H44B H 0.3286 1.7041 0.2616 0.058 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 0.0299(2) 0.0407(2) 0.0297(2) -0.00885(17) -0.01022(16) -0.00612(17) Zn2 0.03217(16) 0.02613(15) 0.02593(14) -0.00181(11) -0.00332(11) -0.01062(11) Zn3 0.0444(3) 0.0352(2) 0.0369(2) 0.00725(18) -0.00263(19) -0.0197(2) O1 0.0286(9) 0.0448(10) 0.0368(9) -0.0144(8) -0.0074(7) -0.0031(8) O2 0.0467(12) 0.0580(13) 0.0722(14) -0.0403(11) -0.0196(10) -0.0003(10) O3 0.0456(11) 0.0662(13) 0.0436(11) -0.0169(9) -0.0026(9) -0.0315(10) O4 0.0633(13) 0.0500(11) 0.0266(9) -0.0045(8) -0.0053(8) -0.0320(10) O5 0.0583(12) 0.0618(13) 0.0278(9) -0.0013(8) 0.0020(8) -0.0381(10) O6 0.0752(15) 0.0952(17) 0.0418(11) -0.0113(11) 0.0000(10) -0.0613(14) O7 0.0419(12) 0.0467(12) 0.0673(14) 0.0049(10) 0.0103(10) -0.0154(9) O8 0.0449(11) 0.0342(10) 0.0419(10) 0.0014(8) -0.0008(8) -0.0156(8) O9 0.0665(15) 0.0601(14) 0.0683(14) -0.0194(11) 0.0010(12) -0.0192(12) N1 0.0284(11) 0.0349(11) 0.0248(10) -0.0078(8) -0.0061(8) -0.0064(9) N2 0.0374(12) 0.0390(12) 0.0300(11) 0.0059(9) -0.0034(9) -0.0175(10) N3 0.0467(14) 0.0386(12) 0.0338(12) 0.0050(9) -0.0069(10) -0.0179(10) N4 0.0371(12) 0.0381(12) 0.0362(11) -0.0034(9) -0.0074(9) -0.0105(10) N5 0.0321(11) 0.0268(10) 0.0333(11) -0.0043(8) -0.0052(9) -0.0058(9) N6 0.0344(11) 0.0279(11) 0.0312(10) -0.0022(8) -0.0062(9) -0.0065(9) C1 0.0304(13) 0.0303(13) 0.0287(12) -0.0021(10) -0.0091(10) -0.0069(10) C2 0.0328(13) 0.0292(12) 0.0232(11) -0.0023(9) -0.0046(9) -0.0114(10) C3 0.0301(13) 0.0398(14) 0.0368(13) -0.0043(11) -0.0109(11) -0.0046(11) C4 0.0376(14) 0.0344(14) 0.0309(13) -0.0049(10) -0.0039(11) -0.0052(11) C5 0.0389(14) 0.0349(14) 0.0291(12) -0.0100(10) -0.0058(11) -0.0077(11) C6 0.0287(12) 0.0299(12) 0.0222(11) -0.0021(9) -0.0043(9) -0.0091(10) C7 0.0335(14) 0.0365(14) 0.0280(12) -0.0059(10) -0.0063(10) -0.0075(11) C8 0.0498(18) 0.0474(17) 0.0537(18) -0.0155(14) -0.0008(14) -0.0039(14) C9 0.109(3) 0.050(2) 0.094(3) -0.022(2) -0.038(3) 0.017(2) C10 0.0435(15) 0.0358(14) 0.0314(13) 0.0023(11) -0.0011(11) -0.0187(12) C11 0.0410(15) 0.0376(14) 0.0240(12) 0.0005(10) -0.0039(10) -0.0172(12) C12 0.0376(14) 0.0368(14) 0.0231(11) 0.0015(10) -0.0041(10) -0.0172(11) C13 0.0367(15) 0.0487(16) 0.0344(14) 0.0068(12) -0.0002(11) -0.0164(13) C14 0.0425(15) 0.0453(16) 0.0311(13) 0.0012(11) -0.0054(11) -0.0115(12) C15 0.0525(17) 0.0365(15) 0.0342(14) 0.0047(11) -0.0044(12) -0.0157(13) C16 0.0406(15) 0.0404(15) 0.0287(12) 0.0011(11) -0.0049(11) -0.0177(12) C17 0.0469(17) 0.0543(18) 0.0454(16) 0.0029(14) -0.0021(13) -0.0082(14) C18 0.0505(19) 0.074(2) 0.060(2) 0.0061(17) -0.0095(16) -0.0123(17) C19 0.0381(15) 0.0487(17) 0.0435(15) 0.0054(13) -0.0101(12) -0.0153(13) C20 0.0441(16) 0.0417(15) 0.0409(15) -0.0025(12) -0.0031(12) -0.0126(13) C21 0.0434(15) 0.0311(13) 0.0398(14) 0.0081(11) -0.0092(12) -0.0175(11) C22 0.0396(15) 0.0412(15) 0.0457(16) 0.0042(12) -0.0083(12) -0.0157(12) C23 0.0459(17) 0.0410(15) 0.0385(14) 0.0018(12) -0.0026(12) -0.0127(13) C24 0.0507(17) 0.0454(16) 0.0478(16) -0.0008(13) -0.0078(13) -0.0250(14) C25 0.0472(17) 0.0475(17) 0.0478(16) -0.0027(13) -0.0132(13) -0.0165(14) C26 0.0505(18) 0.0475(17) 0.0501(17) 0.0025(13) -0.0092(14) -0.0124(14) C27 0.0406(15) 0.0403(15) 0.0408(15) -0.0013(12) -0.0112(12) -0.0142(12) C28 0.0545(18) 0.0391(16) 0.0463(16) -0.0074(13) -0.0014(14) -0.0050(13) C29 0.0519(18) 0.0446(17) 0.0420(16) -0.0079(13) 0.0024(13) -0.0079(14) C30 0.0386(15) 0.0385(14) 0.0377(14) -0.0066(11) -0.0088(11) -0.0085(12) C31 0.0429(15) 0.0449(16) 0.0366(14) -0.0045(12) -0.0098(12) -0.0135(13) C32 0.0404(15) 0.0352(14) 0.0391(14) 0.0065(11) -0.0042(12) -0.0131(12) C33 0.0445(16) 0.0325(14) 0.0413(15) 0.0102(11) -0.0098(12) -0.0085(12) C36 0.0393(15) 0.0254(13) 0.0383(14) 0.0020(10) -0.0062(11) -0.0075(11) C35 0.0375(15) 0.0297(13) 0.0463(15) 0.0010(11) -0.0052(12) -0.0127(11) C34 0.0366(14) 0.0300(13) 0.0359(13) -0.0049(10) -0.0127(11) -0.0073(11) C37 0.0382(15) 0.0337(14) 0.0527(16) 0.0001(12) -0.0172(13) -0.0050(11) C38 0.0345(14) 0.0259(13) 0.0606(17) -0.0027(12) -0.0094(13) -0.0064(11) C42 0.0338(14) 0.0345(14) 0.0358(13) -0.0055(11) -0.0078(11) -0.0049(11) C41 0.0347(14) 0.0355(14) 0.0507(16) -0.0148(12) -0.0128(12) -0.0049(11) C40 0.0246(13) 0.0284(13) 0.0569(16) -0.0077(12) -0.0043(11) -0.0048(10) C44 0.0487(17) 0.0320(14) 0.0415(15) 0.0008(11) -0.0088(12) -0.0016(12) C43 0.0491(16) 0.0321(14) 0.0381(14) -0.0070(11) -0.0102(12) -0.0033(12) C39 0.0344(15) 0.0293(14) 0.081(2) -0.0052(14) -0.0098(14) -0.0082(12) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 O1 2.0854(16) 2_575 ? Zn1 O1 2.0854(16) . ? Zn1 N1 2.1110(19) 2_575 ? Zn1 N1 2.1110(19) . ? Zn1 N4 2.256(2) . ? Zn1 N4 2.256(2) 2_575 ? Zn2 O5 1.9309(17) . ? Zn2 O4 1.9428(17) . ? Zn2 N5 2.0203(19) . ? Zn2 N6 2.024(2) 1_645 ? Zn3 O8 2.0657(17) 2_566 ? Zn3 O8 2.0657(17) . ? Zn3 N2 2.138(2) 2_566 ? Zn3 N2 2.138(2) . ? Zn3 N3 2.270(2) . ? Zn3 N3 2.270(2) 2_566 ? O1 C7 1.279(3) . ? O2 C7 1.218(3) . ? O3 C1 1.220(3) . ? O4 C1 1.271(3) . ? O5 C10 1.278(3) . ? O6 C10 1.206(3) . ? O7 C16 1.230(3) . ? O8 C16 1.275(3) . ? O9 H2W 0.9200 . ? O9 H1W 0.9200 . ? N1 C5 1.336(3) . ? N1 C6 1.350(3) . ? N2 C13 1.333(3) . ? N2 C12 1.346(3) . ? N3 C19 1.333(4) . ? N3 C23 1.342(4) . ? N4 C30 1.338(3) . ? N4 C29 1.339(3) . ? N5 C42 1.339(3) . ? N5 C43 1.349(3) . ? N6 C36 1.337(3) . ? N6 C32 1.341(3) . ? N6 Zn2 2.024(2) 1_465 ? C1 C2 1.511(3) . ? C2 C3 1.384(3) . ? C2 C6 1.397(3) . ? C3 C4 1.386(3) . ? C3 H3 0.9300 . ? C4 C5 1.384(4) . ? C4 C8 1.511(4) . ? C5 H5 0.9300 . ? C6 C7 1.529(3) . ? C8 C9 1.477(5) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 H9A 0.9600 . ? C9 H9B 0.9600 . ? C9 H9C 0.9600 . ? C10 C11 1.517(3) . ? C11 C15 1.383(4) . ? C11 C12 1.399(3) . ? C12 C16 1.520(4) . ? C13 C14 1.392(4) . ? C13 H13 0.9300 . ? C14 C15 1.385(4) . ? C14 C17 1.512(4) . ? C15 H15 0.9300 . ? C17 C18 1.506(4) . ? C17 H17A 0.9700 . ? C17 H17B 0.9700 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C19 C20 1.387(4) . ? C19 H19 0.9300 . ? C20 C21 1.384(4) . ? C20 H20 0.9300 . ? C21 C22 1.391(4) . ? C21 C24 1.511(4) . ? C22 C23 1.381(4) . ? C22 H22 0.9300 . ? C23 H23 0.9300 . ? C24 C25 1.536(4) . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? C25 C26 1.517(4) . ? C25 H25A 0.9700 . ? C25 H25B 0.9700 . ? C26 C27 1.513(4) . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C27 C31 1.388(4) . ? C27 C28 1.390(4) . ? C28 C29 1.379(4) . ? C28 H28 0.9300 . ? C29 H29 0.9300 . ? C30 C31 1.387(4) . ? C30 H30 0.9300 . ? C32 C33 1.373(4) . ? C32 H32A 0.9300 . ? C33 C34 1.384(4) . ? C33 H33A 0.9300 . ? C36 C35 1.376(4) . ? C36 H36A 0.9300 . ? C35 C34 1.389(3) . ? C35 H35A 0.9300 . ? C34 C37 1.506(4) . ? C37 C38 1.507(4) . ? C37 H37A 0.9700 . ? C37 H37B 0.9700 . ? C38 C39 1.533(4) . ? C38 H38A 0.9700 . ? C38 H38B 0.9700 . ? C42 C41 1.372(4) . ? C42 H39 0.9300 . ? C41 C40 1.387(4) . ? C41 H40 0.9300 . ? C40 C44 1.387(4) . ? C40 C39 1.505(3) . ? C44 C43 1.372(4) . ? C44 H42 0.9300 . ? C43 H43 0.9300 . ? C39 H44A 0.9700 . ? C39 H44B 0.9700 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Zn1 O1 180.00(8) 2_575 . ? O1 Zn1 N1 79.03(7) 2_575 2_575 ? O1 Zn1 N1 100.97(7) . 2_575 ? O1 Zn1 N1 100.97(7) 2_575 . ? O1 Zn1 N1 79.03(7) . . ? N1 Zn1 N1 180.00(16) 2_575 . ? O1 Zn1 N4 87.93(7) 2_575 . ? O1 Zn1 N4 92.07(7) . . ? N1 Zn1 N4 91.06(7) 2_575 . ? N1 Zn1 N4 88.94(7) . . ? O1 Zn1 N4 92.07(7) 2_575 2_575 ? O1 Zn1 N4 87.93(7) . 2_575 ? N1 Zn1 N4 88.94(7) 2_575 2_575 ? N1 Zn1 N4 91.06(7) . 2_575 ? N4 Zn1 N4 180.00(13) . 2_575 ? O5 Zn2 O4 99.37(7) . . ? O5 Zn2 N5 118.01(9) . . ? O4 Zn2 N5 107.12(8) . . ? O5 Zn2 N6 112.47(8) . 1_645 ? O4 Zn2 N6 111.56(8) . 1_645 ? N5 Zn2 N6 107.93(8) . 1_645 ? O8 Zn3 O8 180.000(1) 2_566 . ? O8 Zn3 N2 78.91(7) 2_566 2_566 ? O8 Zn3 N2 101.09(7) . 2_566 ? O8 Zn3 N2 101.09(7) 2_566 . ? O8 Zn3 N2 78.91(7) . . ? N2 Zn3 N2 180.00(11) 2_566 . ? O8 Zn3 N3 88.39(8) 2_566 . ? O8 Zn3 N3 91.61(8) . . ? N2 Zn3 N3 85.47(8) 2_566 . ? N2 Zn3 N3 94.53(8) . . ? O8 Zn3 N3 91.61(8) 2_566 2_566 ? O8 Zn3 N3 88.39(8) . 2_566 ? N2 Zn3 N3 94.53(8) 2_566 2_566 ? N2 Zn3 N3 85.47(8) . 2_566 ? N3 Zn3 N3 180.0 . 2_566 ? C7 O1 Zn1 115.29(15) . . ? C1 O4 Zn2 123.96(15) . . ? C10 O5 Zn2 115.45(16) . . ? C16 O8 Zn3 116.43(17) . . ? H2W O9 H1W 112.4 . . ? C5 N1 C6 120.1(2) . . ? C5 N1 Zn1 127.13(16) . . ? C6 N1 Zn1 112.68(15) . . ? C13 N2 C12 120.5(2) . . ? C13 N2 Zn3 127.56(16) . . ? C12 N2 Zn3 111.77(17) . . ? C19 N3 C23 116.6(2) . . ? C19 N3 Zn3 117.50(18) . . ? C23 N3 Zn3 125.87(19) . . ? C30 N4 C29 116.6(2) . . ? C30 N4 Zn1 120.19(17) . . ? C29 N4 Zn1 122.65(18) . . ? C42 N5 C43 117.3(2) . . ? C42 N5 Zn2 122.12(16) . . ? C43 N5 Zn2 120.34(16) . . ? C36 N6 C32 117.3(2) . . ? C36 N6 Zn2 121.12(16) . 1_465 ? C32 N6 Zn2 121.19(17) . 1_465 ? O3 C1 O4 125.7(2) . . ? O3 C1 C2 119.3(2) . . ? O4 C1 C2 114.8(2) . . ? C3 C2 C6 117.8(2) . . ? C3 C2 C1 116.4(2) . . ? C6 C2 C1 125.7(2) . . ? C2 C3 C4 121.9(2) . . ? C2 C3 H3 119.0 . . ? C4 C3 H3 119.0 . . ? C5 C4 C3 116.3(2) . . ? C5 C4 C8 121.5(2) . . ? C3 C4 C8 122.1(2) . . ? N1 C5 C4 123.2(2) . . ? N1 C5 H5 118.4 . . ? C4 C5 H5 118.4 . . ? N1 C6 C2 120.6(2) . . ? N1 C6 C7 115.29(19) . . ? C2 C6 C7 124.1(2) . . ? O2 C7 O1 126.2(2) . . ? O2 C7 C6 118.5(2) . . ? O1 C7 C6 115.3(2) . . ? C9 C8 C4 112.9(3) . . ? C9 C8 H8A 109.0 . . ? C4 C8 H8A 109.0 . . ? C9 C8 H8B 109.0 . . ? C4 C8 H8B 109.0 . . ? H8A C8 H8B 107.8 . . ? C8 C9 H9A 109.5 . . ? C8 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C8 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? O6 C10 O5 124.7(2) . . ? O6 C10 C11 121.1(2) . . ? O5 C10 C11 113.7(2) . . ? C15 C11 C12 117.9(2) . . ? C15 C11 C10 114.9(2) . . ? C12 C11 C10 127.1(2) . . ? N2 C12 C11 120.4(2) . . ? N2 C12 C16 115.8(2) . . ? C11 C12 C16 123.8(2) . . ? N2 C13 C14 123.0(2) . . ? N2 C13 H13 118.5 . . ? C14 C13 H13 118.5 . . ? C15 C14 C13 116.0(3) . . ? C15 C14 C17 121.2(2) . . ? C13 C14 C17 122.7(2) . . ? C11 C15 C14 122.1(2) . . ? C11 C15 H15 118.9 . . ? C14 C15 H15 118.9 . . ? O7 C16 O8 125.4(3) . . ? O7 C16 C12 118.3(2) . . ? O8 C16 C12 116.3(2) . . ? C18 C17 C14 111.1(3) . . ? C18 C17 H17A 109.4 . . ? C14 C17 H17A 109.4 . . ? C18 C17 H17B 109.4 . . ? C14 C17 H17B 109.4 . . ? H17A C17 H17B 108.0 . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? N3 C19 C20 123.4(3) . . ? N3 C19 H19 118.3 . . ? C20 C19 H19 118.3 . . ? C21 C20 C19 120.2(3) . . ? C21 C20 H20 119.9 . . ? C19 C20 H20 119.9 . . ? C20 C21 C22 116.3(3) . . ? C20 C21 C24 122.0(3) . . ? C22 C21 C24 121.7(3) . . ? C23 C22 C21 120.1(3) . . ? C23 C22 H22 119.9 . . ? C21 C22 H22 119.9 . . ? N3 C23 C22 123.3(3) . . ? N3 C23 H23 118.3 . . ? C22 C23 H23 118.3 . . ? C21 C24 C25 113.6(2) . . ? C21 C24 H24A 108.8 . . ? C25 C24 H24A 108.8 . . ? C21 C24 H24B 108.8 . . ? C25 C24 H24B 108.8 . . ? H24A C24 H24B 107.7 . . ? C26 C25 C24 111.5(2) . . ? C26 C25 H25A 109.3 . . ? C24 C25 H25A 109.3 . . ? C26 C25 H25B 109.3 . . ? C24 C25 H25B 109.3 . . ? H25A C25 H25B 108.0 . . ? C27 C26 C25 116.4(2) . . ? C27 C26 H26A 108.2 . . ? C25 C26 H26A 108.2 . . ? C27 C26 H26B 108.2 . . ? C25 C26 H26B 108.2 . . ? H26A C26 H26B 107.3 . . ? C31 C27 C28 117.0(2) . . ? C31 C27 C26 122.4(3) . . ? C28 C27 C26 120.4(3) . . ? C29 C28 C27 119.6(3) . . ? C29 C28 H28 120.2 . . ? C27 C28 H28 120.2 . . ? N4 C29 C28 123.7(3) . . ? N4 C29 H29 118.2 . . ? C28 C29 H29 118.2 . . ? N4 C30 C31 123.4(2) . . ? N4 C30 H30 118.3 . . ? C31 C30 H30 118.3 . . ? C30 C31 C27 119.5(2) . . ? N6 C32 C33 122.0(2) . . ? N6 C32 H32A 119.0 . . ? C33 C32 H32A 119.0 . . ? C32 C33 C34 121.2(2) . . ? C32 C33 H33A 119.4 . . ? C34 C33 H33A 119.4 . . ? N6 C36 C35 123.4(2) . . ? N6 C36 H36A 118.3 . . ? C35 C36 H36A 118.3 . . ? C36 C35 C34 119.7(2) . . ? C36 C35 H35A 120.1 . . ? C34 C35 H35A 120.1 . . ? C33 C34 C35 116.1(2) . . ? C33 C34 C37 120.8(2) . . ? C35 C34 C37 123.1(2) . . ? C34 C37 C38 115.5(2) . . ? C34 C37 H37A 108.4 . . ? C38 C37 H37A 108.4 . . ? C34 C37 H37B 108.4 . . ? C38 C37 H37B 108.4 . . ? H37A C37 H37B 107.5 . . ? C37 C38 C39 112.1(2) . . ? C37 C38 H38A 109.2 . . ? C39 C38 H38A 109.2 . . ? C37 C38 H38B 109.2 . . ? C39 C38 H38B 109.2 . . ? H38A C38 H38B 107.9 . . ? N5 C42 C41 123.3(2) . . ? N5 C42 H39 118.3 . . ? C41 C42 H39 118.3 . . ? C42 C41 C40 119.7(2) . . ? C42 C41 H40 120.1 . . ? C40 C41 H40 120.1 . . ? C44 C40 C41 116.8(2) . . ? C44 C40 C39 120.8(3) . . ? C41 C40 C39 122.4(2) . . ? C43 C44 C40 120.7(3) . . ? C43 C44 H42 119.6 . . ? C40 C44 H42 119.6 . . ? N5 C43 C44 122.1(2) . . ? N5 C43 H43 119.0 . . ? C44 C43 H43 119.0 . . ? C40 C39 C38 112.5(2) . . ? C40 C39 H44A 109.1 . . ? C38 C39 H44A 109.1 . . ? C40 C39 H44B 109.1 . . ? C38 C39 H44B 109.1 . . ? H44A C39 H44B 107.8 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 Zn1 O1 C7 -167.60(17) 2_575 . . . ? N1 Zn1 O1 C7 12.40(17) . . . . ? N4 Zn1 O1 C7 100.92(17) . . . . ? N4 Zn1 O1 C7 -79.08(17) 2_575 . . . ? O5 Zn2 O4 C1 -176.4(2) . . . . ? N5 Zn2 O4 C1 60.3(2) . . . . ? N6 Zn2 O4 C1 -57.6(2) 1_645 . . . ? O4 Zn2 O5 C10 179.02(19) . . . . ? N5 Zn2 O5 C10 -65.8(2) . . . . ? N6 Zn2 O5 C10 60.9(2) 1_645 . . . ? N2 Zn3 O8 C16 -171.70(17) 2_566 . . . ? N2 Zn3 O8 C16 8.30(17) . . . . ? N3 Zn3 O8 C16 102.61(18) . . . . ? N3 Zn3 O8 C16 -77.39(18) 2_566 . . . ? O1 Zn1 N1 C5 -6.5(2) 2_575 . . . ? O1 Zn1 N1 C5 173.5(2) . . . . ? N4 Zn1 N1 C5 81.2(2) . . . . ? N4 Zn1 N1 C5 -98.8(2) 2_575 . . . ? O1 Zn1 N1 C6 176.02(15) 2_575 . . . ? O1 Zn1 N1 C6 -3.98(15) . . . . ? N4 Zn1 N1 C6 -96.29(16) . . . . ? N4 Zn1 N1 C6 83.71(16) 2_575 . . . ? O8 Zn3 N2 C13 -2.1(2) 2_566 . . . ? O8 Zn3 N2 C13 177.9(2) . . . . ? N3 Zn3 N2 C13 87.2(2) . . . . ? N3 Zn3 N2 C13 -92.8(2) 2_566 . . . ? O8 Zn3 N2 C12 173.15(16) 2_566 . . . ? O8 Zn3 N2 C12 -6.85(16) . . . . ? N3 Zn3 N2 C12 -97.61(17) . . . . ? N3 Zn3 N2 C12 82.39(17) 2_566 . . . ? O8 Zn3 N3 C19 -153.39(19) 2_566 . . . ? O8 Zn3 N3 C19 26.61(19) . . . . ? N2 Zn3 N3 C19 -74.40(19) 2_566 . . . ? N2 Zn3 N3 C19 105.60(19) . . . . ? O8 Zn3 N3 C23 25.4(2) 2_566 . . . ? O8 Zn3 N3 C23 -154.6(2) . . . . ? N2 Zn3 N3 C23 104.4(2) 2_566 . . . ? N2 Zn3 N3 C23 -75.6(2) . . . . ? O1 Zn1 N4 C30 -150.15(19) 2_575 . . . ? O1 Zn1 N4 C30 29.85(19) . . . . ? N1 Zn1 N4 C30 -71.17(19) 2_575 . . . ? N1 Zn1 N4 C30 108.83(19) . . . . ? O1 Zn1 N4 C29 38.7(2) 2_575 . . . ? O1 Zn1 N4 C29 -141.3(2) . . . . ? N1 Zn1 N4 C29 117.6(2) 2_575 . . . ? N1 Zn1 N4 C29 -62.4(2) . . . . ? O5 Zn2 N5 C42 70.4(2) . . . . ? O4 Zn2 N5 C42 -178.70(18) . . . . ? N6 Zn2 N5 C42 -58.5(2) 1_645 . . . ? O5 Zn2 N5 C43 -115.21(19) . . . . ? O4 Zn2 N5 C43 -4.3(2) . . . . ? N6 Zn2 N5 C43 115.94(19) 1_645 . . . ? Zn2 O4 C1 O3 -2.1(4) . . . . ? Zn2 O4 C1 C2 172.01(15) . . . . ? O3 C1 C2 C3 63.7(3) . . . . ? O4 C1 C2 C3 -110.8(3) . . . . ? O3 C1 C2 C6 -118.5(3) . . . . ? O4 C1 C2 C6 67.0(3) . . . . ? C6 C2 C3 C4 -1.3(4) . . . . ? C1 C2 C3 C4 176.6(2) . . . . ? C2 C3 C4 C5 0.6(4) . . . . ? C2 C3 C4 C8 -178.3(2) . . . . ? C6 N1 C5 C4 -1.0(4) . . . . ? Zn1 N1 C5 C4 -178.34(18) . . . . ? C3 C4 C5 N1 0.6(4) . . . . ? C8 C4 C5 N1 179.4(2) . . . . ? C5 N1 C6 C2 0.3(3) . . . . ? Zn1 N1 C6 C2 177.95(16) . . . . ? C5 N1 C6 C7 178.8(2) . . . . ? Zn1 N1 C6 C7 -3.5(2) . . . . ? C3 C2 C6 N1 0.9(3) . . . . ? C1 C2 C6 N1 -176.8(2) . . . . ? C3 C2 C6 C7 -177.6(2) . . . . ? C1 C2 C6 C7 4.7(4) . . . . ? Zn1 O1 C7 O2 160.5(2) . . . . ? Zn1 O1 C7 C6 -17.7(3) . . . . ? N1 C6 C7 O2 -164.0(2) . . . . ? C2 C6 C7 O2 14.5(4) . . . . ? N1 C6 C7 O1 14.3(3) . . . . ? C2 C6 C7 O1 -167.2(2) . . . . ? C5 C4 C8 C9 -111.9(3) . . . . ? C3 C4 C8 C9 66.9(4) . . . . ? Zn2 O5 C10 O6 -0.1(4) . . . . ? Zn2 O5 C10 C11 171.83(17) . . . . ? O6 C10 C11 C15 76.3(3) . . . . ? O5 C10 C11 C15 -96.0(3) . . . . ? O6 C10 C11 C12 -106.3(3) . . . . ? O5 C10 C11 C12 81.4(3) . . . . ? C13 N2 C12 C11 0.6(4) . . . . ? Zn3 N2 C12 C11 -174.99(18) . . . . ? C13 N2 C12 C16 -179.4(2) . . . . ? Zn3 N2 C12 C16 5.0(3) . . . . ? C15 C11 C12 N2 0.5(3) . . . . ? C10 C11 C12 N2 -176.9(2) . . . . ? C15 C11 C12 C16 -179.5(2) . . . . ? C10 C11 C12 C16 3.2(4) . . . . ? C12 N2 C13 C14 -0.7(4) . . . . ? Zn3 N2 C13 C14 174.13(19) . . . . ? N2 C13 C14 C15 -0.3(4) . . . . ? N2 C13 C14 C17 176.7(3) . . . . ? C12 C11 C15 C14 -1.5(4) . . . . ? C10 C11 C15 C14 176.1(2) . . . . ? C13 C14 C15 C11 1.4(4) . . . . ? C17 C14 C15 C11 -175.6(3) . . . . ? Zn3 O8 C16 O7 173.2(2) . . . . ? Zn3 O8 C16 C12 -8.1(3) . . . . ? N2 C12 C16 O7 -179.4(2) . . . . ? C11 C12 C16 O7 0.6(4) . . . . ? N2 C12 C16 O8 1.8(3) . . . . ? C11 C12 C16 O8 -178.2(2) . . . . ? C15 C14 C17 C18 83.4(3) . . . . ? C13 C14 C17 C18 -93.4(3) . . . . ? C23 N3 C19 C20 1.2(4) . . . . ? Zn3 N3 C19 C20 -179.9(2) . . . . ? N3 C19 C20 C21 0.7(4) . . . . ? C19 C20 C21 C22 -1.9(4) . . . . ? C19 C20 C21 C24 176.7(2) . . . . ? C20 C21 C22 C23 1.2(4) . . . . ? C24 C21 C22 C23 -177.4(2) . . . . ? C19 N3 C23 C22 -2.0(4) . . . . ? Zn3 N3 C23 C22 179.20(19) . . . . ? C21 C22 C23 N3 0.8(4) . . . . ? C20 C21 C24 C25 -88.7(3) . . . . ? C22 C21 C24 C25 89.8(3) . . . . ? C21 C24 C25 C26 74.9(3) . . . . ? C24 C25 C26 C27 -174.4(2) . . . . ? C25 C26 C27 C31 46.1(4) . . . . ? C25 C26 C27 C28 -138.7(3) . . . . ? C31 C27 C28 C29 2.8(4) . . . . ? C26 C27 C28 C29 -172.7(3) . . . . ? C30 N4 C29 C28 -3.3(4) . . . . ? Zn1 N4 C29 C28 168.2(2) . . . . ? C27 C28 C29 N4 1.0(5) . . . . ? C29 N4 C30 C31 1.8(4) . . . . ? Zn1 N4 C30 C31 -169.93(19) . . . . ? N4 C30 C31 C27 2.0(4) . . . . ? C28 C27 C31 C30 -4.2(4) . . . . ? C26 C27 C31 C30 171.2(2) . . . . ? C36 N6 C32 C33 -2.7(4) . . . . ? Zn2 N6 C32 C33 169.9(2) 1_465 . . . ? N6 C32 C33 C34 -0.5(4) . . . . ? C32 N6 C36 C35 2.6(4) . . . . ? Zn2 N6 C36 C35 -170.0(2) 1_465 . . . ? N6 C36 C35 C34 0.7(4) . . . . ? C32 C33 C34 C35 3.7(4) . . . . ? C32 C33 C34 C37 -174.9(3) . . . . ? C36 C35 C34 C33 -3.8(4) . . . . ? C36 C35 C34 C37 174.8(2) . . . . ? C33 C34 C37 C38 142.4(3) . . . . ? C35 C34 C37 C38 -36.1(4) . . . . ? C34 C37 C38 C39 179.1(2) . . . . ? C43 N5 C42 C41 -0.6(4) . . . . ? Zn2 N5 C42 C41 173.96(19) . . . . ? N5 C42 C41 C40 -1.3(4) . . . . ? C42 C41 C40 C44 2.2(4) . . . . ? C42 C41 C40 C39 -179.9(2) . . . . ? C41 C40 C44 C43 -1.3(4) . . . . ? C39 C40 C44 C43 -179.3(3) . . . . ? C42 N5 C43 C44 1.5(4) . . . . ? Zn2 N5 C43 C44 -173.2(2) . . . . ? C40 C44 C43 N5 -0.5(4) . . . . ? C44 C40 C39 C38 68.8(3) . . . . ? C41 C40 C39 C38 -109.0(3) . . . . ? C37 C38 C39 C40 69.7(3) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O9 H2W O3 0.92 2.01 2.931(3) 176.3 1_545 O9 H1W O1 0.92 2.01 2.900(3) 163.6 1_645 _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 0.704 _refine_diff_density_min -0.246 _refine_diff_density_rms 0.060 data_a3 _database_code_depnum_ccdc_archive 'CCDC 835962' #TrackingRef '- 3.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C48 H42 N6 O16 Zn3' _chemical_formula_weight 1154.98 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 9.0907(9) _cell_length_b 11.4058(11) _cell_length_c 12.0885(12) _cell_angle_alpha 79.0660(10) _cell_angle_beta 84.2640(10) _cell_angle_gamma 77.0180(10) _cell_volume 1197.1(2) _cell_formula_units_Z 1 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 5780 _cell_measurement_theta_min 2.64 _cell_measurement_theta_max 25.50 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.602 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 590 _exptl_absorpt_coefficient_mu 1.570 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6856 _exptl_absorpt_correction_T_max 0.8101 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 4416 _diffrn_reflns_av_R_equivalents 0.0133 _diffrn_reflns_av_sigmaI/netI 0.0188 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 2.64 _diffrn_reflns_theta_max 25.50 _reflns_number_total 4416 _reflns_number_gt 4007 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+0.4094P] 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 4416 _refine_ls_number_parameters 341 _refine_ls_number_restraints 15 _refine_ls_R_factor_all 0.0285 _refine_ls_R_factor_gt 0.0254 _refine_ls_wR_factor_ref 0.0704 _refine_ls_wR_factor_gt 0.0692 _refine_ls_goodness_of_fit_ref 1.071 _refine_ls_restrained_S_all 1.084 _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 C7 C 0.7860(13) -0.006(2) 0.4411(15) 0.062(2) Uani 0.588(6) 1 d PDU A 1 H7A H 0.8673 -0.0762 0.4611 0.074 Uiso 0.588(6) 1 calc PR A 1 H7B H 0.6991 -0.0361 0.4271 0.074 Uiso 0.588(6) 1 calc PR A 1 C8 C 0.7453(10) 0.0628(6) 0.5403(5) 0.111(2) Uani 0.588(6) 1 d PDU A 1 H8A H 0.8256 0.1023 0.5481 0.167 Uiso 0.588(6) 1 calc PR A 1 H8B H 0.7313 0.0064 0.6083 0.167 Uiso 0.588(6) 1 calc PR A 1 H8C H 0.6536 0.1231 0.5269 0.167 Uiso 0.588(6) 1 calc PR A 1 C7' C 0.8044(16) 0.000(3) 0.459(2) 0.062(2) Uani 0.412(6) 1 d PD A 2 H7'1 H 0.8425 -0.0870 0.4630 0.074 Uiso 0.412(6) 1 calc PR A 2 H7'2 H 0.8548 0.0281 0.5130 0.074 Uiso 0.412(6) 1 calc PR A 2 C8' C 0.6320(12) 0.0277(9) 0.4855(8) 0.111(2) Uani 0.412(6) 1 d PD A 2 H8'1 H 0.5935 0.1143 0.4695 0.167 Uiso 0.412(6) 1 calc PR A 2 H8'2 H 0.6102 -0.0022 0.5638 0.167 Uiso 0.412(6) 1 calc PR A 2 H8'3 H 0.5850 -0.0118 0.4397 0.167 Uiso 0.412(6) 1 calc PR A 2 Zn1 Zn 1.0000 0.0000 0.0000 0.03172(10) Uani 1 2 d S . . Zn2 Zn 1.08417(2) 0.375700(19) -0.168039(18) 0.02671(8) Uani 1 1 d . . . N1 N 0.92824(18) 0.07303(14) 0.14491(13) 0.0289(3) Uani 1 1 d . . . N2 N 1.27152(17) 0.29172(15) -0.06429(14) 0.0308(4) Uani 1 1 d . . . N3 N 0.91210(18) 0.38149(15) -0.27525(14) 0.0315(4) Uani 1 1 d . . . O1 O 0.99500(17) 0.17980(12) -0.06245(11) 0.0335(3) Uani 1 1 d . . . O2 O 0.94169(15) 0.36389(11) -0.01746(11) 0.0294(3) Uani 1 1 d . . . O3 O 0.67941(18) 0.45546(15) 0.18295(18) 0.0586(5) Uani 1 1 d . . . O4 O 0.92159(17) 0.44734(13) 0.20692(13) 0.0386(3) Uani 1 1 d . . . O5 O 1.23900(16) 0.28038(15) -0.27330(13) 0.0426(4) Uani 1 1 d . . . O6 O 1.4617(2) 0.1636(2) -0.29681(16) 0.0779(7) Uani 1 1 d . . . O7 O 1.75493(17) 0.02918(16) -0.02465(16) 0.0544(4) Uani 1 1 d . . . O8 O 1.6860(2) 0.0676(2) -0.19697(17) 0.0746(6) Uani 1 1 d . . . H8 H 1.6133 0.1071 -0.2324 0.112 Uiso 1 1 calc R . . C1 C 0.9479(2) 0.25137(17) 0.00745(15) 0.0263(4) Uani 1 1 d . . . C2 C 0.9038(2) 0.19609(16) 0.12648(16) 0.0256(4) Uani 1 1 d . . . C3 C 0.8440(2) 0.26225(17) 0.21151(16) 0.0288(4) Uani 1 1 d . . . C4 C 0.8082(3) 0.19722(19) 0.31636(18) 0.0402(5) Uani 1 1 d . A . H4 H 0.7664 0.2395 0.3746 0.048 Uiso 1 1 calc R . . C5 C 0.8336(3) 0.0701(2) 0.33624(19) 0.0429(5) Uani 1 1 d D . . C6 C 0.8102(2) 0.40121(17) 0.19626(16) 0.0310(4) Uani 1 1 d . . . C9 C 1.3608(2) 0.2221(2) -0.23673(19) 0.0407(5) Uani 1 1 d . . . C10 C 1.3891(2) 0.22223(18) -0.11420(17) 0.0310(4) Uani 1 1 d . . . C11 C 1.5162(2) 0.15955(19) -0.05323(19) 0.0354(4) Uani 1 1 d . . . C12 C 1.5121(2) 0.1722(2) 0.0590(2) 0.0439(5) Uani 1 1 d . . . H12 H 1.5937 0.1303 0.1014 0.053 Uiso 1 1 calc R . . C13 C 1.3923(3) 0.2440(2) 0.11032(19) 0.0443(5) Uani 1 1 d . . . C14 C 1.2732(2) 0.3039(2) 0.04329(18) 0.0383(5) Uani 1 1 d . . . H14 H 1.1913 0.3546 0.0746 0.046 Uiso 1 1 calc R . . C15 C 1.3950(3) 0.2576(3) 0.2325(2) 0.0693(8) Uani 1 1 d . . . H15A H 1.4697 0.1901 0.2687 0.083 Uiso 1 1 calc R . . H15B H 1.4286 0.3322 0.2338 0.083 Uiso 1 1 calc R . . C16 C 1.2499(4) 0.2610(3) 0.3004(3) 0.0821(10) Uani 1 1 d . . . H16A H 1.1780 0.3329 0.2711 0.123 Uiso 1 1 calc R . . H16B H 1.2655 0.2627 0.3775 0.123 Uiso 1 1 calc R . . H16C H 1.2122 0.1898 0.2969 0.123 Uiso 1 1 calc R . . C17 C 1.6621(2) 0.0801(2) -0.0939(2) 0.0421(5) Uani 1 1 d . . . C18 C 0.7671(2) 0.3964(2) -0.23701(19) 0.0411(5) Uani 1 1 d . . . H18 H 0.7445 0.3947 -0.1600 0.049 Uiso 1 1 calc R . . C19 C 0.6496(3) 0.4141(2) -0.3061(2) 0.0472(6) Uani 1 1 d . . . H19 H 0.5505 0.4241 -0.2754 0.057 Uiso 1 1 calc R . . C20 C 0.6786(3) 0.4171(2) -0.42122(19) 0.0426(5) Uani 1 1 d . . . C21 C 0.8285(3) 0.4018(2) -0.4607(2) 0.0488(6) Uani 1 1 d . . . H21 H 0.8538 0.4037 -0.5374 0.059 Uiso 1 1 calc R . . C22 C 0.9406(3) 0.3839(2) -0.38664(18) 0.0432(5) Uani 1 1 d . . . H22 H 1.0407 0.3729 -0.4152 0.052 Uiso 1 1 calc R . . C23 C 0.5513(3) 0.4389(2) -0.4988(2) 0.0576(7) Uani 1 1 d . . . H23A H 0.5939 0.4316 -0.5746 0.069 Uiso 1 1 calc R . . H23B H 0.4928 0.3762 -0.4745 0.069 Uiso 1 1 calc R . . C26 C 0.8948(2) 0.01223(18) 0.24595(17) 0.0365(5) Uani 1 1 d . A . H26 H 0.9131 -0.0726 0.2566 0.044 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 C7 0.097(3) 0.048(3) 0.032(5) 0.001(3) 0.017(3) -0.015(3) C8 0.169(6) 0.089(4) 0.057(3) 0.000(3) 0.042(3) -0.020(4) C7' 0.097(3) 0.048(3) 0.032(5) 0.001(3) 0.017(3) -0.015(3) C8' 0.169(6) 0.089(4) 0.057(3) 0.000(3) 0.042(3) -0.020(4) Zn1 0.03886(19) 0.02438(17) 0.02958(18) -0.00807(13) -0.00042(13) 0.00037(13) Zn2 0.02605(13) 0.02673(13) 0.02677(13) -0.00489(9) -0.00572(9) -0.00234(9) N1 0.0307(8) 0.0253(8) 0.0295(8) -0.0044(7) -0.0013(7) -0.0035(6) N2 0.0261(8) 0.0312(9) 0.0343(9) -0.0055(7) -0.0041(7) -0.0039(7) N3 0.0311(9) 0.0324(9) 0.0312(9) -0.0040(7) -0.0095(7) -0.0051(7) O1 0.0421(8) 0.0284(7) 0.0269(7) -0.0056(6) 0.0026(6) -0.0024(6) O2 0.0324(7) 0.0251(7) 0.0296(7) -0.0026(5) -0.0025(6) -0.0050(5) O3 0.0328(9) 0.0374(9) 0.0998(15) -0.0077(9) -0.0003(9) -0.0006(7) O4 0.0426(8) 0.0274(7) 0.0482(9) -0.0045(6) -0.0143(7) -0.0084(6) O5 0.0332(8) 0.0537(9) 0.0386(8) -0.0166(7) -0.0101(6) 0.0065(7) O6 0.0522(11) 0.1175(18) 0.0530(11) -0.0435(12) -0.0122(9) 0.0330(11) O7 0.0284(8) 0.0594(11) 0.0705(12) -0.0088(9) -0.0151(8) 0.0038(7) O8 0.0427(10) 0.1027(16) 0.0619(13) -0.0247(11) -0.0084(9) 0.0298(10) C1 0.0215(9) 0.0278(10) 0.0282(10) -0.0031(8) -0.0053(7) -0.0024(7) C2 0.0212(9) 0.0255(9) 0.0294(10) -0.0047(7) -0.0021(7) -0.0034(7) C3 0.0272(10) 0.0281(10) 0.0315(10) -0.0064(8) -0.0003(8) -0.0059(8) C4 0.0508(13) 0.0357(11) 0.0318(11) -0.0089(9) 0.0100(9) -0.0074(10) C5 0.0558(14) 0.0349(11) 0.0338(11) -0.0015(9) 0.0099(10) -0.0101(10) C6 0.0343(11) 0.0291(10) 0.0285(10) -0.0074(8) 0.0034(8) -0.0048(8) C9 0.0337(11) 0.0473(13) 0.0400(12) -0.0141(10) -0.0036(9) 0.0003(10) C10 0.0251(9) 0.0297(10) 0.0378(11) -0.0042(8) -0.0039(8) -0.0057(8) C11 0.0253(10) 0.0352(11) 0.0449(12) -0.0046(9) -0.0057(9) -0.0054(8) C12 0.0319(11) 0.0526(14) 0.0447(13) -0.0026(11) -0.0136(10) -0.0034(10) C13 0.0362(12) 0.0585(14) 0.0389(12) -0.0101(11) -0.0091(9) -0.0068(10) C14 0.0311(11) 0.0455(12) 0.0387(12) -0.0122(9) -0.0037(9) -0.0041(9) C15 0.0505(16) 0.109(3) 0.0478(15) -0.0225(16) -0.0147(12) -0.0018(15) C16 0.077(2) 0.101(3) 0.0539(18) -0.0037(17) -0.0051(16) 0.0025(19) C17 0.0291(11) 0.0413(12) 0.0547(14) -0.0080(11) -0.0054(10) -0.0036(9) C18 0.0350(11) 0.0539(14) 0.0328(11) -0.0092(10) -0.0084(9) -0.0020(10) C19 0.0309(11) 0.0631(15) 0.0461(13) -0.0129(11) -0.0107(10) 0.0000(10) C20 0.0401(12) 0.0445(12) 0.0426(12) -0.0143(10) -0.0191(10) 0.0053(10) C21 0.0479(14) 0.0638(16) 0.0331(12) -0.0148(11) -0.0115(10) 0.0006(11) C22 0.0362(12) 0.0586(14) 0.0341(12) -0.0092(10) -0.0073(9) -0.0053(10) C23 0.0513(15) 0.0635(17) 0.0582(16) -0.0262(13) -0.0304(12) 0.0125(12) C26 0.0476(12) 0.0241(10) 0.0345(11) -0.0024(8) 0.0030(9) -0.0055(9) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C7 C5 1.48(2) . ? C7 C8 1.527(10) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C7' C8' 1.540(10) . ? C7' C5 1.57(3) . ? C7' H7'1 0.9700 . ? C7' H7'2 0.9700 . ? C8' H8'1 0.9600 . ? C8' H8'2 0.9600 . ? C8' H8'3 0.9600 . ? Zn1 O1 2.0384(13) 2_755 ? Zn1 O1 2.0384(13) . ? Zn1 N1 2.0661(16) . ? Zn1 N1 2.0661(16) 2_755 ? Zn1 O7 2.2192(15) 2_855 ? Zn1 O7 2.2192(15) 1_455 ? Zn2 O4 1.9736(14) 2_765 ? Zn2 O5 2.0643(15) . ? Zn2 N3 2.1112(16) . ? Zn2 O2 2.1268(13) . ? Zn2 N2 2.1517(16) . ? N1 C26 1.328(3) . ? N1 C2 1.349(2) . ? N2 C14 1.336(3) . ? N2 C10 1.344(2) . ? N3 C18 1.337(3) . ? N3 C22 1.342(3) . ? O1 C1 1.263(2) . ? O2 C1 1.251(2) . ? O3 C6 1.222(2) . ? O4 C6 1.269(2) . ? O4 Zn2 1.9736(14) 2_765 ? O5 C9 1.232(3) . ? O6 C9 1.261(3) . ? O7 C17 1.219(3) . ? O7 Zn1 2.2192(15) 1_655 ? O8 C17 1.273(3) . ? O8 H8 0.8200 . ? C1 C2 1.511(3) . ? C2 C3 1.386(3) . ? C3 C4 1.390(3) . ? C3 C6 1.524(3) . ? C4 C5 1.394(3) . ? C4 H4 0.9300 . ? C5 C26 1.387(3) . ? C9 C10 1.529(3) . ? C10 C11 1.410(3) . ? C11 C12 1.387(3) . ? C11 C17 1.523(3) . ? C12 C13 1.379(3) . ? C12 H12 0.9300 . ? C13 C14 1.388(3) . ? C13 C15 1.518(3) . ? C14 H14 0.9300 . ? C15 C16 1.479(4) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C18 C19 1.376(3) . ? C18 H18 0.9300 . ? C19 C20 1.386(3) . ? C19 H19 0.9300 . ? C20 C21 1.382(3) . ? C20 C23 1.510(3) . ? C21 C22 1.379(3) . ? C21 H21 0.9300 . ? C22 H22 0.9300 . ? C23 C23 1.490(5) 2_664 ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C26 H26 0.9300 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C5 C7 C8 113.1(14) . . ? C5 C7 H7A 109.0 . . ? C8 C7 H7A 109.0 . . ? C5 C7 H7B 109.0 . . ? C8 C7 H7B 109.0 . . ? H7A C7 H7B 107.8 . . ? C8' C7' C5 106.8(17) . . ? C8' C7' H7'1 110.4 . . ? C5 C7' H7'1 110.4 . . ? C8' C7' H7'2 110.4 . . ? C5 C7' H7'2 110.4 . . ? H7'1 C7' H7'2 108.6 . . ? C7' C8' H8'1 109.5 . . ? C7' C8' H8'2 109.5 . . ? H8'1 C8' H8'2 109.5 . . ? C7' C8' H8'3 109.5 . . ? H8'1 C8' H8'3 109.5 . . ? H8'2 C8' H8'3 109.5 . . ? O1 Zn1 O1 180.00(8) 2_755 . ? O1 Zn1 N1 99.70(6) 2_755 . ? O1 Zn1 N1 80.30(6) . . ? O1 Zn1 N1 80.30(6) 2_755 2_755 ? O1 Zn1 N1 99.70(6) . 2_755 ? N1 Zn1 N1 180.00(10) . 2_755 ? O1 Zn1 O7 90.19(6) 2_755 2_855 ? O1 Zn1 O7 89.81(6) . 2_855 ? N1 Zn1 O7 95.45(7) . 2_855 ? N1 Zn1 O7 84.55(7) 2_755 2_855 ? O1 Zn1 O7 89.81(6) 2_755 1_455 ? O1 Zn1 O7 90.19(6) . 1_455 ? N1 Zn1 O7 84.55(7) . 1_455 ? N1 Zn1 O7 95.45(7) 2_755 1_455 ? O7 Zn1 O7 180.00(9) 2_855 1_455 ? O4 Zn2 O5 111.13(7) 2_765 . ? O4 Zn2 N3 94.23(6) 2_765 . ? O5 Zn2 N3 89.39(6) . . ? O4 Zn2 O2 102.17(6) 2_765 . ? O5 Zn2 O2 146.03(6) . . ? N3 Zn2 O2 94.79(6) . . ? O4 Zn2 N2 108.53(6) 2_765 . ? O5 Zn2 N2 76.24(6) . . ? N3 Zn2 N2 156.21(6) . . ? O2 Zn2 N2 87.27(6) . . ? C26 N1 C2 120.32(17) . . ? C26 N1 Zn1 126.56(13) . . ? C2 N1 Zn1 112.87(12) . . ? C14 N2 C10 120.87(17) . . ? C14 N2 Zn2 123.67(13) . . ? C10 N2 Zn2 115.44(13) . . ? C18 N3 C22 116.80(18) . . ? C18 N3 Zn2 121.09(14) . . ? C22 N3 Zn2 121.72(14) . . ? C1 O1 Zn1 115.04(12) . . ? C1 O2 Zn2 101.72(11) . . ? C6 O4 Zn2 122.78(13) . 2_765 ? C9 O5 Zn2 118.89(14) . . ? C17 O7 Zn1 140.72(17) . 1_655 ? C17 O8 H8 109.5 . . ? O2 C1 O1 122.55(17) . . ? O2 C1 C2 119.73(16) . . ? O1 C1 C2 117.67(16) . . ? N1 C2 C3 121.37(17) . . ? N1 C2 C1 113.86(16) . . ? C3 C2 C1 124.77(16) . . ? C2 C3 C4 117.52(18) . . ? C2 C3 C6 124.27(17) . . ? C4 C3 C6 118.18(17) . . ? C3 C4 C5 121.48(19) . . ? C3 C4 H4 119.3 . . ? C5 C4 H4 119.3 . . ? C26 C5 C4 116.61(19) . . ? C26 C5 C7 117.8(6) . . ? C4 C5 C7 125.3(6) . . ? C26 C5 C7' 123.7(9) . . ? C4 C5 C7' 119.5(10) . . ? C7 C5 C7' 11.3(12) . . ? O3 C6 O4 126.93(19) . . ? O3 C6 C3 117.73(18) . . ? O4 C6 C3 115.14(17) . . ? O5 C9 O6 122.3(2) . . ? O5 C9 C10 118.16(18) . . ? O6 C9 C10 119.51(19) . . ? N2 C10 C11 120.42(19) . . ? N2 C10 C9 111.26(16) . . ? C11 C10 C9 128.31(18) . . ? C12 C11 C10 116.97(19) . . ? C12 C11 C17 114.06(18) . . ? C10 C11 C17 129.0(2) . . ? C13 C12 C11 122.8(2) . . ? C13 C12 H12 118.6 . . ? C11 C12 H12 118.6 . . ? C12 C13 C14 116.2(2) . . ? C12 C13 C15 120.8(2) . . ? C14 C13 C15 123.0(2) . . ? N2 C14 C13 122.7(2) . . ? N2 C14 H14 118.7 . . ? C13 C14 H14 118.7 . . ? C16 C15 C13 115.9(2) . . ? C16 C15 H15A 108.3 . . ? C13 C15 H15A 108.3 . . ? C16 C15 H15B 108.3 . . ? C13 C15 H15B 108.3 . . ? H15A C15 H15B 107.4 . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? O7 C17 O8 121.2(2) . . ? O7 C17 C11 117.9(2) . . ? O8 C17 C11 120.9(2) . . ? N3 C18 C19 123.2(2) . . ? N3 C18 H18 118.4 . . ? C19 C18 H18 118.4 . . ? C18 C19 C20 120.2(2) . . ? C18 C19 H19 119.9 . . ? C20 C19 H19 119.9 . . ? C21 C20 C19 116.6(2) . . ? C21 C20 C23 122.3(2) . . ? C19 C20 C23 121.1(2) . . ? C22 C21 C20 120.2(2) . . ? C22 C21 H21 119.9 . . ? C20 C21 H21 119.9 . . ? N3 C22 C21 123.1(2) . . ? N3 C22 H22 118.5 . . ? C21 C22 H22 118.5 . . ? C23 C23 C20 113.1(3) 2_664 . ? C23 C23 H23A 109.0 2_664 . ? C20 C23 H23A 109.0 . . ? C23 C23 H23B 109.0 2_664 . ? C20 C23 H23B 109.0 . . ? H23A C23 H23B 107.8 . . ? N1 C26 C5 122.68(19) . . ? N1 C26 H26 118.7 . . ? C5 C26 H26 118.7 . . ? 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 O1 Zn1 N1 C26 -1.15(18) 2_755 . . . ? O1 Zn1 N1 C26 178.85(18) . . . . ? N1 Zn1 N1 C26 98(100) 2_755 . . . ? O7 Zn1 N1 C26 -92.28(18) 2_855 . . . ? O7 Zn1 N1 C26 87.72(18) 1_455 . . . ? O1 Zn1 N1 C2 -175.48(12) 2_755 . . . ? O1 Zn1 N1 C2 4.52(12) . . . . ? N1 Zn1 N1 C2 -76(100) 2_755 . . . ? O7 Zn1 N1 C2 93.39(13) 2_855 . . . ? O7 Zn1 N1 C2 -86.61(13) 1_455 . . . ? O4 Zn2 N2 C14 72.76(17) 2_765 . . . ? O5 Zn2 N2 C14 -179.22(17) . . . . ? N3 Zn2 N2 C14 -124.85(19) . . . . ? O2 Zn2 N2 C14 -29.16(16) . . . . ? O4 Zn2 N2 C10 -108.57(14) 2_765 . . . ? O5 Zn2 N2 C10 -0.55(13) . . . . ? N3 Zn2 N2 C10 53.8(2) . . . . ? O2 Zn2 N2 C10 149.50(14) . . . . ? O4 Zn2 N3 C18 -92.12(17) 2_765 . . . ? O5 Zn2 N3 C18 156.74(17) . . . . ? O2 Zn2 N3 C18 10.49(17) . . . . ? N2 Zn2 N3 C18 104.6(2) . . . . ? O4 Zn2 N3 C22 80.50(17) 2_765 . . . ? O5 Zn2 N3 C22 -30.64(17) . . . . ? O2 Zn2 N3 C22 -176.89(17) . . . . ? N2 Zn2 N3 C22 -82.8(2) . . . . ? O1 Zn1 O1 C1 107(100) 2_755 . . . ? N1 Zn1 O1 C1 -2.80(13) . . . . ? N1 Zn1 O1 C1 177.20(13) 2_755 . . . ? O7 Zn1 O1 C1 -98.37(14) 2_855 . . . ? O7 Zn1 O1 C1 81.63(14) 1_455 . . . ? O4 Zn2 O2 C1 -179.04(11) 2_765 . . . ? O5 Zn2 O2 C1 -10.46(16) . . . . ? N3 Zn2 O2 C1 85.58(11) . . . . ? N2 Zn2 O2 C1 -70.67(11) . . . . ? O4 Zn2 O5 C9 104.60(18) 2_765 . . . ? N3 Zn2 O5 C9 -161.10(18) . . . . ? O2 Zn2 O5 C9 -63.4(2) . . . . ? N2 Zn2 O5 C9 -0.24(17) . . . . ? Zn2 O2 C1 O1 -16.6(2) . . . . ? Zn2 O2 C1 C2 160.88(13) . . . . ? Zn1 O1 C1 O2 178.24(13) . . . . ? Zn1 O1 C1 C2 0.7(2) . . . . ? C26 N1 C2 C3 0.2(3) . . . . ? Zn1 N1 C2 C3 174.91(14) . . . . ? C26 N1 C2 C1 179.93(17) . . . . ? Zn1 N1 C2 C1 -5.34(19) . . . . ? O2 C1 C2 N1 -174.36(16) . . . . ? O1 C1 C2 N1 3.2(2) . . . . ? O2 C1 C2 C3 5.4(3) . . . . ? O1 C1 C2 C3 -177.05(18) . . . . ? N1 C2 C3 C4 -0.8(3) . . . . ? C1 C2 C3 C4 179.46(18) . . . . ? N1 C2 C3 C6 -178.63(17) . . . . ? C1 C2 C3 C6 1.7(3) . . . . ? C2 C3 C4 C5 1.1(3) . . . . ? C6 C3 C4 C5 179.0(2) . . . . ? C3 C4 C5 C26 -0.6(4) . . . . ? C3 C4 C5 C7 -173.8(6) . . . . ? C3 C4 C5 C7' 174.7(7) . . . . ? C8 C7 C5 C26 170.4(7) . . . . ? C8 C7 C5 C4 -16.5(12) . . . . ? C8 C7 C5 C7' 46(6) . . . . ? C8' C7' C5 C26 -115.4(13) . . . . ? C8' C7' C5 C4 69.6(15) . . . . ? C8' C7' C5 C7 -54(6) . . . . ? Zn2 O4 C6 O3 -15.1(3) 2_765 . . . ? Zn2 O4 C6 C3 170.20(12) 2_765 . . . ? C2 C3 C6 O3 99.8(2) . . . . ? C4 C3 C6 O3 -78.0(3) . . . . ? C2 C3 C6 O4 -85.0(2) . . . . ? C4 C3 C6 O4 97.2(2) . . . . ? Zn2 O5 C9 O6 -178.7(2) . . . . ? Zn2 O5 C9 C10 0.9(3) . . . . ? C14 N2 C10 C11 0.7(3) . . . . ? Zn2 N2 C10 C11 -177.98(15) . . . . ? C14 N2 C10 C9 179.79(19) . . . . ? Zn2 N2 C10 C9 1.1(2) . . . . ? O5 C9 C10 N2 -1.3(3) . . . . ? O6 C9 C10 N2 178.3(2) . . . . ? O5 C9 C10 C11 177.6(2) . . . . ? O6 C9 C10 C11 -2.7(4) . . . . ? N2 C10 C11 C12 0.8(3) . . . . ? C9 C10 C11 C12 -178.1(2) . . . . ? N2 C10 C11 C17 -177.85(19) . . . . ? C9 C10 C11 C17 3.3(4) . . . . ? C10 C11 C12 C13 -1.3(3) . . . . ? C17 C11 C12 C13 177.5(2) . . . . ? C11 C12 C13 C14 0.3(4) . . . . ? C11 C12 C13 C15 -178.3(2) . . . . ? C10 N2 C14 C13 -1.9(3) . . . . ? Zn2 N2 C14 C13 176.74(17) . . . . ? C12 C13 C14 N2 1.3(3) . . . . ? C15 C13 C14 N2 179.9(2) . . . . ? C12 C13 C15 C16 -141.4(3) . . . . ? C14 C13 C15 C16 40.1(4) . . . . ? Zn1 O7 C17 O8 48.9(4) 1_655 . . . ? Zn1 O7 C17 C11 -131.1(2) 1_655 . . . ? C12 C11 C17 O7 5.0(3) . . . . ? C10 C11 C17 O7 -176.3(2) . . . . ? C12 C11 C17 O8 -175.0(2) . . . . ? C10 C11 C17 O8 3.7(4) . . . . ? C22 N3 C18 C19 -0.3(3) . . . . ? Zn2 N3 C18 C19 172.64(18) . . . . ? N3 C18 C19 C20 0.1(4) . . . . ? C18 C19 C20 C21 -0.1(4) . . . . ? C18 C19 C20 C23 -178.8(2) . . . . ? C19 C20 C21 C22 0.4(4) . . . . ? C23 C20 C21 C22 179.1(2) . . . . ? C18 N3 C22 C21 0.7(3) . . . . ? Zn2 N3 C22 C21 -172.27(19) . . . . ? C20 C21 C22 N3 -0.7(4) . . . . ? C21 C20 C23 C23 -115.6(4) . . . 2_664 ? C19 C20 C23 C23 63.0(4) . . . 2_664 ? C2 N1 C26 C5 0.3(3) . . . . ? Zn1 N1 C26 C5 -173.69(17) . . . . ? C4 C5 C26 N1 0.0(4) . . . . ? C7 C5 C26 N1 173.7(6) . . . . ? C7' C5 C26 N1 -175.2(8) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O8 H8 O6 0.82 1.60 2.408(3) 170.5 . _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 0.464 _refine_diff_density_min -0.333 _refine_diff_density_rms 0.050 loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons 1 0.500 0.500 0.000 18.9 6.5 _platon_squeeze_details ; ? ; data_c _database_code_depnum_ccdc_archive 'CCDC 835963' #TrackingRef '- 2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C48 H40 N6 O16 Zn3' _chemical_formula_weight 1152.97 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 9.8760(10) _cell_length_b 11.3027(11) _cell_length_c 12.0107(12) _cell_angle_alpha 77.3000(10) _cell_angle_beta 81.5940(10) _cell_angle_gamma 66.0210(10) _cell_volume 1192.6(2) _cell_formula_units_Z 1 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 5868 _cell_measurement_theta_min 2.37 _cell_measurement_theta_max 28.20 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.605 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 588 _exptl_absorpt_coefficient_mu 1.576 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6325 _exptl_absorpt_correction_T_max 0.7979 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 9091 _diffrn_reflns_av_R_equivalents 0.0137 _diffrn_reflns_av_sigmaI/netI 0.0190 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 2.37 _diffrn_reflns_theta_max 25.50 _reflns_number_total 4402 _reflns_number_gt 3988 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0424P)^2^+0.5076P] 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 4402 _refine_ls_number_parameters 340 _refine_ls_number_restraints 17 _refine_ls_R_factor_all 0.0296 _refine_ls_R_factor_gt 0.0264 _refine_ls_wR_factor_ref 0.0746 _refine_ls_wR_factor_gt 0.0732 _refine_ls_goodness_of_fit_ref 1.068 _refine_ls_restrained_S_all 1.078 _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 C15 C 0.628(2) 0.7221(15) 0.7841(10) 0.0681(18) Uani 0.266(11) 1 d PDU A 1 H15A H 0.7255 0.6635 0.7596 0.082 Uiso 0.266(11) 1 calc PR A 1 H15B H 0.5613 0.6758 0.7985 0.082 Uiso 0.266(11) 1 calc PR A 1 C16 C 0.569(2) 0.8462(17) 0.6942(16) 0.087(2) Uani 0.266(11) 1 d PDU A 1 H16A H 0.4726 0.9030 0.7203 0.131 Uiso 0.266(11) 1 calc PR A 1 H16B H 0.5621 0.8227 0.6238 0.131 Uiso 0.266(11) 1 calc PR A 1 H16C H 0.6356 0.8912 0.6820 0.131 Uiso 0.266(11) 1 calc PR A 1 C15' C 0.6609(5) 0.7690(8) 0.7620(4) 0.0681(18) Uani 0.734(11) 1 d PD A 2 H15C H 0.7139 0.8253 0.7278 0.082 Uiso 0.734(11) 1 calc PR A 2 H15D H 0.7251 0.6801 0.7517 0.082 Uiso 0.734(11) 1 calc PR A 2 C16' C 0.5255(7) 0.8113(9) 0.6977(5) 0.087(2) Uani 0.734(11) 1 d PD A 2 H16D H 0.4697 0.7585 0.7318 0.131 Uiso 0.734(11) 1 calc PR A 2 H16E H 0.5545 0.8005 0.6195 0.131 Uiso 0.734(11) 1 calc PR A 2 H16F H 0.4652 0.9022 0.7004 0.131 Uiso 0.734(11) 1 calc PR A 2 Zn1 Zn 1.0000 1.0000 1.0000 0.03085(10) Uani 1 2 d S . . Zn2 Zn 0.93854(2) 0.62409(2) 1.168638(18) 0.02583(9) Uani 1 1 d . . . O1 O 1.00829(16) 0.81449(14) 1.05835(12) 0.0310(3) Uani 1 1 d . . . O2 O 1.08002(15) 0.61814(13) 1.01409(12) 0.0298(3) Uani 1 1 d . . . O3 O 1.30261(18) 0.50067(16) 0.77893(17) 0.0493(4) Uani 1 1 d . . . O4 O 1.05642(16) 0.55817(14) 0.79025(13) 0.0335(3) Uani 1 1 d . . . O5 O 0.77241(16) 0.73641(15) 1.27503(13) 0.0352(3) Uani 1 1 d . . . O6 O 0.53181(19) 0.8356(2) 1.30958(15) 0.0574(5) Uani 1 1 d . . . O7 O 0.23191(18) 0.9417(2) 1.04644(18) 0.0623(5) Uani 1 1 d . . . O8 O 0.30286(19) 0.9284(2) 1.21367(17) 0.0601(5) Uani 1 1 d . . . H8D H 0.3807 0.8968 1.2461 0.090 Uiso 1 1 calc R . . N1 N 1.08565(18) 0.91943(16) 0.85268(14) 0.0277(4) Uani 1 1 d . . . N2 N 0.75169(18) 0.72308(16) 1.06503(14) 0.0281(4) Uani 1 1 d . . . N3 N 1.10363(19) 0.58778(17) 1.27922(15) 0.0312(4) Uani 1 1 d . . . C1 C 1.0632(2) 0.73635(19) 0.98757(16) 0.0256(4) Uani 1 1 d . . . C2 C 1.1025(2) 0.79259(19) 0.86679(16) 0.0258(4) Uani 1 1 d . . . C3 C 1.1496(2) 0.7238(2) 0.77604(17) 0.0285(4) Uani 1 1 d . . . C4 C 1.1777(3) 0.7918(2) 0.66900(19) 0.0391(5) Uani 1 1 d . . . H4A H 1.2102 0.7480 0.6070 0.047 Uiso 1 1 calc R . . C5 C 1.1584(3) 0.9229(2) 0.65279(19) 0.0406(5) Uani 1 1 d . . . C6 C 1.1739(2) 0.5805(2) 0.78451(17) 0.0304(4) Uani 1 1 d . . . C7 C 1.1884(4) 0.9961(3) 0.5358(2) 0.0603(8) Uani 1 1 d . . . H7A H 1.2947 0.9719 0.5224 0.072 Uiso 1 1 calc R . . H7B H 1.1563 0.9665 0.4783 0.072 Uiso 1 1 calc R . . C8 C 1.1149(5) 1.1425(3) 0.5193(3) 0.0827(11) Uani 1 1 d . . . H8A H 1.1403 1.1796 0.4434 0.124 Uiso 1 1 calc R . . H8B H 1.1481 1.1738 0.5740 0.124 Uiso 1 1 calc R . . H8C H 1.0092 1.1684 0.5300 0.124 Uiso 1 1 calc R . . C9 C 0.6438(2) 0.7860(2) 1.24359(18) 0.0328(5) Uani 1 1 d . . . C10 C 0.6216(2) 0.78676(18) 1.12016(17) 0.0272(4) Uani 1 1 d . . . C11 C 0.4895(2) 0.8426(2) 1.06336(19) 0.0321(5) Uani 1 1 d . . . C12 C 0.5009(3) 0.8345(3) 0.9474(2) 0.0458(6) Uani 1 1 d . A . H12A H 0.4153 0.8728 0.9073 0.055 Uiso 1 1 calc R . . C13 C 0.6347(3) 0.7716(3) 0.8909(2) 0.0494(6) Uani 1 1 d D . . C14 C 0.7573(2) 0.7137(2) 0.95604(19) 0.0382(5) Uani 1 1 d . A . H14A H 0.8483 0.6659 0.9217 0.046 Uiso 1 1 calc R . . C17 C 0.3302(2) 0.9091(2) 1.1109(2) 0.0376(5) Uani 1 1 d . . . C18 C 1.2065(3) 0.6396(3) 1.2566(2) 0.0562(8) Uani 1 1 d . . . H18A H 1.2021 0.7004 1.1896 0.067 Uiso 1 1 calc R . . C19 C 1.3187(3) 0.6079(3) 1.3271(3) 0.0641(9) Uani 1 1 d . . . H19A H 1.3885 0.6459 1.3066 0.077 Uiso 1 1 calc R . . C20 C 1.3279(2) 0.5191(2) 1.42873(19) 0.0353(5) Uani 1 1 d . . . C21 C 1.2212(3) 0.4653(2) 1.45229(19) 0.0390(5) Uani 1 1 d . . . H21A H 1.2222 0.4052 1.5193 0.047 Uiso 1 1 calc R . . C22 C 1.1134(2) 0.5010(2) 1.37613(18) 0.0359(5) Uani 1 1 d . . . H22A H 1.0439 0.4625 1.3933 0.043 Uiso 1 1 calc R . . C23 C 1.4446(3) 0.4797(2) 1.50801(19) 0.0406(5) Uani 1 1 d . . . H23A H 1.4404 0.4214 1.5751 0.061 Uiso 1 1 calc R . . C26 C 1.1124(3) 0.9828(2) 0.74928(19) 0.0354(5) Uani 1 1 d . . . H26A H 1.0999 1.0703 0.7414 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 C15 0.049(3) 0.107(5) 0.040(2) -0.028(2) -0.0097(18) -0.011(2) C16 0.068(4) 0.129(5) 0.062(2) -0.039(3) -0.027(3) -0.018(3) C15' 0.049(3) 0.107(5) 0.040(2) -0.028(2) -0.0097(18) -0.011(2) C16' 0.068(4) 0.129(5) 0.062(2) -0.039(3) -0.027(3) -0.018(3) Zn1 0.0356(2) 0.02679(18) 0.02716(18) -0.00635(13) -0.00133(14) -0.00850(15) Zn2 0.02192(13) 0.03019(14) 0.02503(13) -0.00345(9) -0.00661(9) -0.00880(10) O1 0.0352(8) 0.0304(8) 0.0249(7) -0.0032(6) -0.0015(6) -0.0111(6) O2 0.0310(7) 0.0283(7) 0.0301(7) -0.0009(6) -0.0041(6) -0.0130(6) O3 0.0330(9) 0.0353(9) 0.0749(12) -0.0110(8) 0.0056(8) -0.0108(7) O4 0.0325(8) 0.0313(8) 0.0392(8) -0.0047(6) -0.0086(6) -0.0137(6) O5 0.0296(8) 0.0417(8) 0.0333(8) -0.0109(7) -0.0076(6) -0.0086(7) O6 0.0353(9) 0.0807(13) 0.0416(10) -0.0226(9) 0.0005(8) -0.0028(9) O7 0.0239(9) 0.0804(14) 0.0741(14) -0.0167(11) -0.0162(9) -0.0056(9) O8 0.0260(9) 0.0771(14) 0.0608(12) -0.0156(10) -0.0008(8) -0.0024(9) N1 0.0276(9) 0.0271(8) 0.0274(9) -0.0033(7) -0.0026(7) -0.0100(7) N2 0.0226(8) 0.0297(9) 0.0308(9) -0.0051(7) -0.0050(7) -0.0080(7) N3 0.0280(9) 0.0370(10) 0.0300(9) -0.0026(7) -0.0106(7) -0.0128(8) C1 0.0201(9) 0.0305(10) 0.0255(10) -0.0015(8) -0.0061(8) -0.0095(8) C2 0.0220(9) 0.0278(10) 0.0264(10) -0.0014(8) -0.0049(8) -0.0091(8) C3 0.0274(10) 0.0297(10) 0.0294(10) -0.0052(8) -0.0024(8) -0.0120(8) C4 0.0502(14) 0.0391(12) 0.0274(11) -0.0075(9) 0.0031(10) -0.0177(11) C5 0.0517(14) 0.0390(12) 0.0314(12) -0.0009(10) 0.0009(10) -0.0216(11) C6 0.0358(12) 0.0320(11) 0.0250(10) -0.0048(8) -0.0015(8) -0.0151(10) C7 0.083(2) 0.0584(17) 0.0374(14) 0.0019(12) 0.0073(14) -0.0347(16) C8 0.143(4) 0.069(2) 0.0444(17) 0.0124(15) -0.013(2) -0.058(2) C9 0.0294(11) 0.0325(11) 0.0346(11) -0.0075(9) -0.0014(9) -0.0097(9) C10 0.0250(10) 0.0237(9) 0.0327(11) -0.0028(8) -0.0042(8) -0.0097(8) C11 0.0250(10) 0.0262(10) 0.0445(12) -0.0051(9) -0.0072(9) -0.0082(8) C12 0.0305(12) 0.0515(14) 0.0490(14) -0.0133(12) -0.0186(11) -0.0019(11) C13 0.0381(13) 0.0613(16) 0.0404(14) -0.0168(12) -0.0146(11) -0.0029(12) C14 0.0292(11) 0.0438(13) 0.0355(12) -0.0119(10) -0.0060(9) -0.0041(10) C17 0.0274(11) 0.0327(11) 0.0497(14) -0.0042(10) -0.0053(10) -0.0093(9) C18 0.0579(16) 0.0676(18) 0.0522(15) 0.0296(13) -0.0347(13) -0.0435(15) C19 0.0635(18) 0.081(2) 0.0635(18) 0.0321(15) -0.0409(15) -0.0539(16) C20 0.0311(11) 0.0426(12) 0.0324(11) -0.0012(9) -0.0121(9) -0.0139(10) C21 0.0387(12) 0.0514(14) 0.0278(11) 0.0037(10) -0.0092(9) -0.0214(11) C22 0.0320(11) 0.0511(13) 0.0297(11) -0.0020(10) -0.0051(9) -0.0228(10) C23 0.0391(12) 0.0522(14) 0.0317(11) 0.0055(10) -0.0172(10) -0.0204(11) C26 0.0428(13) 0.0282(10) 0.0343(11) -0.0001(9) -0.0004(10) -0.0163(10) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C15 C16 1.525(10) . ? C15 C13 1.527(9) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C15' C16' 1.494(6) . ? C15' C13 1.536(5) . ? C15' H15C 0.9700 . ? C15' H15D 0.9700 . ? C16' H16D 0.9600 . ? C16' H16E 0.9600 . ? C16' H16F 0.9600 . ? Zn1 O1 2.0311(14) . ? Zn1 O1 2.0311(14) 2_777 ? Zn1 N1 2.0786(17) . ? Zn1 N1 2.0786(17) 2_777 ? Zn1 O7 2.2308(17) 1_655 ? Zn1 O7 2.2308(17) 2_677 ? Zn2 O4 1.9916(15) 2_767 ? Zn2 O5 2.0842(15) . ? Zn2 N3 2.1072(16) . ? Zn2 N2 2.1417(16) . ? Zn2 O2 2.1500(14) . ? O1 C1 1.266(2) . ? O2 C1 1.250(2) . ? O3 C6 1.227(3) . ? O4 C6 1.273(3) . ? O4 Zn2 1.9916(14) 2_767 ? O5 C9 1.241(3) . ? O6 C9 1.265(3) . ? O7 C17 1.216(3) . ? O7 Zn1 2.2308(17) 1_455 ? O8 C17 1.272(3) . ? O8 H8D 0.8200 . ? N1 C26 1.339(3) . ? N1 C2 1.349(3) . ? N2 C14 1.328(3) . ? N2 C10 1.347(3) . ? N3 C22 1.334(3) . ? N3 C18 1.335(3) . ? C1 C2 1.513(3) . ? C2 C3 1.393(3) . ? C3 C4 1.398(3) . ? C3 C6 1.519(3) . ? C4 C5 1.387(3) . ? C4 H4A 0.9300 . ? C5 C26 1.396(3) . ? C5 C7 1.521(3) . ? C7 C8 1.492(4) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C9 C10 1.527(3) . ? C10 C11 1.403(3) . ? C11 C12 1.400(3) . ? C11 C17 1.527(3) . ? C12 C13 1.378(3) . ? C12 H12A 0.9300 . ? C13 C14 1.384(3) . ? C14 H14A 0.9300 . ? C18 C19 1.375(3) . ? C18 H18A 0.9300 . ? C19 C20 1.387(3) . ? C19 H19A 0.9300 . ? C20 C21 1.385(3) . ? C20 C23 1.466(3) . ? C21 C22 1.381(3) . ? C21 H21A 0.9300 . ? C22 H22A 0.9300 . ? C23 C23 1.324(5) 2_868 ? C23 H23A 0.9300 . ? C26 H26A 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 C16 C15 C13 104.7(11) . . ? C16 C15 H15A 110.8 . . ? C13 C15 H15A 110.8 . . ? C16 C15 H15B 110.8 . . ? C13 C15 H15B 110.8 . . ? H15A C15 H15B 108.9 . . ? C16' C15' C13 116.3(5) . . ? C16' C15' H15C 108.2 . . ? C13 C15' H15C 108.2 . . ? C16' C15' H15D 108.2 . . ? C13 C15' H15D 108.2 . . ? H15C C15' H15D 107.4 . . ? C15' C16' H16D 109.5 . . ? C15' C16' H16E 109.5 . . ? H16D C16' H16E 109.5 . . ? C15' C16' H16F 109.5 . . ? H16D C16' H16F 109.5 . . ? H16E C16' H16F 109.5 . . ? O1 Zn1 O1 180.000(1) . 2_777 ? O1 Zn1 N1 80.06(6) . . ? O1 Zn1 N1 99.94(6) 2_777 . ? O1 Zn1 N1 99.94(6) . 2_777 ? O1 Zn1 N1 80.06(6) 2_777 2_777 ? N1 Zn1 N1 180.000(2) . 2_777 ? O1 Zn1 O7 91.66(7) . 1_655 ? O1 Zn1 O7 88.34(7) 2_777 1_655 ? N1 Zn1 O7 88.80(7) . 1_655 ? N1 Zn1 O7 91.20(7) 2_777 1_655 ? O1 Zn1 O7 88.34(7) . 2_677 ? O1 Zn1 O7 91.66(7) 2_777 2_677 ? N1 Zn1 O7 91.20(7) . 2_677 ? N1 Zn1 O7 88.80(7) 2_777 2_677 ? O7 Zn1 O7 180.000(1) 1_655 2_677 ? O4 Zn2 O5 107.05(6) 2_767 . ? O4 Zn2 N3 94.23(6) 2_767 . ? O5 Zn2 N3 91.86(6) . . ? O4 Zn2 N2 102.19(6) 2_767 . ? O5 Zn2 N2 75.99(6) . . ? N3 Zn2 N2 161.81(7) . . ? O4 Zn2 O2 102.94(6) 2_767 . ? O5 Zn2 O2 148.35(6) . . ? N3 Zn2 O2 95.83(6) . . ? N2 Zn2 O2 88.13(6) . . ? C1 O1 Zn1 115.58(13) . . ? C1 O2 Zn2 100.12(12) . . ? C6 O4 Zn2 121.39(13) . 2_767 ? C9 O5 Zn2 117.40(13) . . ? C17 O7 Zn1 155.79(19) . 1_455 ? C17 O8 H8D 109.5 . . ? C26 N1 C2 120.07(18) . . ? C26 N1 Zn1 126.76(14) . . ? C2 N1 Zn1 112.96(13) . . ? C14 N2 C10 120.74(18) . . ? C14 N2 Zn2 123.34(14) . . ? C10 N2 Zn2 115.64(13) . . ? C22 N3 C18 116.56(18) . . ? C22 N3 Zn2 118.57(14) . . ? C18 N3 Zn2 124.74(15) . . ? O2 C1 O1 121.96(18) . . ? O2 C1 C2 120.55(17) . . ? O1 C1 C2 117.44(17) . . ? N1 C2 C3 121.58(18) . . ? N1 C2 C1 113.71(17) . . ? C3 C2 C1 124.71(18) . . ? C2 C3 C4 117.32(19) . . ? C2 C3 C6 125.12(18) . . ? C4 C3 C6 117.56(18) . . ? C5 C4 C3 121.7(2) . . ? C5 C4 H4A 119.1 . . ? C3 C4 H4A 119.1 . . ? C4 C5 C26 116.6(2) . . ? C4 C5 C7 121.3(2) . . ? C26 C5 C7 122.1(2) . . ? O3 C6 O4 127.1(2) . . ? O3 C6 C3 117.31(19) . . ? O4 C6 C3 115.46(18) . . ? C8 C7 C5 115.7(2) . . ? C8 C7 H7A 108.4 . . ? C5 C7 H7A 108.4 . . ? C8 C7 H7B 108.4 . . ? C5 C7 H7B 108.4 . . ? H7A C7 H7B 107.4 . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? O5 C9 O6 122.5(2) . . ? O5 C9 C10 118.07(18) . . ? O6 C9 C10 119.42(19) . . ? N2 C10 C11 120.28(19) . . ? N2 C10 C9 111.06(17) . . ? C11 C10 C9 128.67(19) . . ? C12 C11 C10 117.19(19) . . ? C12 C11 C17 113.68(19) . . ? C10 C11 C17 129.1(2) . . ? C13 C12 C11 122.2(2) . . ? C13 C12 H12A 118.9 . . ? C11 C12 H12A 118.9 . . ? C12 C13 C14 116.1(2) . . ? C12 C13 C15 116.6(8) . . ? C14 C13 C15 122.2(7) . . ? C12 C13 C15' 126.0(3) . . ? C14 C13 C15' 117.7(3) . . ? N2 C14 C13 123.4(2) . . ? N2 C14 H14A 118.3 . . ? C13 C14 H14A 118.3 . . ? O7 C17 O8 122.1(2) . . ? O7 C17 C11 117.1(2) . . ? O8 C17 C11 120.8(2) . . ? N3 C18 C19 123.6(2) . . ? N3 C18 H18A 118.2 . . ? C19 C18 H18A 118.2 . . ? C18 C19 C20 120.0(2) . . ? C18 C19 H19A 120.0 . . ? C20 C19 H19A 120.0 . . ? C21 C20 C19 116.5(2) . . ? C21 C20 C23 120.2(2) . . ? C19 C20 C23 123.3(2) . . ? C22 C21 C20 119.8(2) . . ? C22 C21 H21A 120.1 . . ? C20 C21 H21A 120.1 . . ? N3 C22 C21 123.5(2) . . ? N3 C22 H22A 118.2 . . ? C21 C22 H22A 118.2 . . ? C23 C23 C20 125.4(3) 2_868 . ? C23 C23 H23A 117.3 2_868 . ? C20 C23 H23A 117.3 . . ? N1 C26 C5 122.7(2) . . ? N1 C26 H26A 118.7 . . ? C5 C26 H26A 118.7 . . ? 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 N1 Zn1 O1 C1 2.82(13) . . . . ? N1 Zn1 O1 C1 -177.18(13) 2_777 . . . ? O7 Zn1 O1 C1 -85.67(14) 1_655 . . . ? O7 Zn1 O1 C1 94.33(14) 2_677 . . . ? O4 Zn2 O2 C1 174.92(11) 2_767 . . . ? O5 Zn2 O2 C1 13.81(17) . . . . ? N3 Zn2 O2 C1 -89.37(12) . . . . ? N2 Zn2 O2 C1 72.84(12) . . . . ? O4 Zn2 O5 C9 -86.13(16) 2_767 . . . ? N3 Zn2 O5 C9 178.87(16) . . . . ? N2 Zn2 O5 C9 12.56(15) . . . . ? O2 Zn2 O5 C9 74.59(19) . . . . ? O1 Zn1 N1 C26 175.05(19) . . . . ? O1 Zn1 N1 C26 -4.95(19) 2_777 . . . ? O7 Zn1 N1 C26 -93.05(19) 1_655 . . . ? O7 Zn1 N1 C26 86.95(19) 2_677 . . . ? O1 Zn1 N1 C2 0.46(13) . . . . ? O1 Zn1 N1 C2 -179.54(13) 2_777 . . . ? O7 Zn1 N1 C2 92.35(14) 1_655 . . . ? O7 Zn1 N1 C2 -87.65(14) 2_677 . . . ? O4 Zn2 N2 C14 -79.10(18) 2_767 . . . ? O5 Zn2 N2 C14 176.11(18) . . . . ? N3 Zn2 N2 C14 126.8(2) . . . . ? O2 Zn2 N2 C14 23.73(17) . . . . ? O4 Zn2 N2 C10 94.71(14) 2_767 . . . ? O5 Zn2 N2 C10 -10.07(13) . . . . ? N3 Zn2 N2 C10 -59.4(3) . . . . ? O2 Zn2 N2 C10 -162.45(14) . . . . ? O4 Zn2 N3 C22 -31.93(17) 2_767 . . . ? O5 Zn2 N3 C22 75.32(17) . . . . ? N2 Zn2 N3 C22 122.7(2) . . . . ? O2 Zn2 N3 C22 -135.42(17) . . . . ? O4 Zn2 N3 C18 143.8(2) 2_767 . . . ? O5 Zn2 N3 C18 -108.9(2) . . . . ? N2 Zn2 N3 C18 -61.5(3) . . . . ? O2 Zn2 N3 C18 40.3(2) . . . . ? Zn2 O2 C1 O1 16.1(2) . . . . ? Zn2 O2 C1 C2 -161.30(14) . . . . ? Zn1 O1 C1 O2 177.15(14) . . . . ? Zn1 O1 C1 C2 -5.4(2) . . . . ? C26 N1 C2 C3 0.9(3) . . . . ? Zn1 N1 C2 C3 175.91(15) . . . . ? C26 N1 C2 C1 -178.09(18) . . . . ? Zn1 N1 C2 C1 -3.1(2) . . . . ? O2 C1 C2 N1 -176.75(17) . . . . ? O1 C1 C2 N1 5.7(2) . . . . ? O2 C1 C2 C3 4.3(3) . . . . ? O1 C1 C2 C3 -173.24(18) . . . . ? N1 C2 C3 C4 -0.5(3) . . . . ? C1 C2 C3 C4 178.37(19) . . . . ? N1 C2 C3 C6 178.98(18) . . . . ? C1 C2 C3 C6 -2.1(3) . . . . ? C2 C3 C4 C5 -0.6(3) . . . . ? C6 C3 C4 C5 179.8(2) . . . . ? C3 C4 C5 C26 1.3(4) . . . . ? C3 C4 C5 C7 -179.6(2) . . . . ? Zn2 O4 C6 O3 16.1(3) 2_767 . . . ? Zn2 O4 C6 C3 -168.17(13) 2_767 . . . ? C2 C3 C6 O3 -107.0(2) . . . . ? C4 C3 C6 O3 72.5(3) . . . . ? C2 C3 C6 O4 76.8(3) . . . . ? C4 C3 C6 O4 -103.7(2) . . . . ? C4 C5 C7 C8 159.1(3) . . . . ? C26 C5 C7 C8 -21.9(4) . . . . ? Zn2 O5 C9 O6 167.11(18) . . . . ? Zn2 O5 C9 C10 -13.1(2) . . . . ? C14 N2 C10 C11 0.9(3) . . . . ? Zn2 N2 C10 C11 -173.04(15) . . . . ? C14 N2 C10 C9 -179.20(19) . . . . ? Zn2 N2 C10 C9 6.8(2) . . . . ? O5 C9 C10 N2 3.9(3) . . . . ? O6 C9 C10 N2 -176.3(2) . . . . ? O5 C9 C10 C11 -176.3(2) . . . . ? O6 C9 C10 C11 3.5(3) . . . . ? N2 C10 C11 C12 -3.0(3) . . . . ? C9 C10 C11 C12 177.2(2) . . . . ? N2 C10 C11 C17 174.82(19) . . . . ? C9 C10 C11 C17 -5.0(4) . . . . ? C10 C11 C12 C13 1.7(4) . . . . ? C17 C11 C12 C13 -176.5(2) . . . . ? C11 C12 C13 C14 1.6(4) . . . . ? C11 C12 C13 C15 156.6(8) . . . . ? C11 C12 C13 C15' -173.6(5) . . . . ? C16 C15 C13 C12 72.8(17) . . . . ? C16 C15 C13 C14 -133.8(13) . . . . ? C16 C15 C13 C15' -45.1(13) . . . . ? C16' C15' C13 C12 -14.9(11) . . . . ? C16' C15' C13 C14 170.0(7) . . . . ? C16' C15' C13 C15 63.0(15) . . . . ? C10 N2 C14 C13 2.7(4) . . . . ? Zn2 N2 C14 C13 176.2(2) . . . . ? C12 C13 C14 N2 -3.9(4) . . . . ? C15 C13 C14 N2 -157.4(9) . . . . ? C15' C13 C14 N2 171.7(4) . . . . ? Zn1 O7 C17 O8 -19.0(6) 1_455 . . . ? Zn1 O7 C17 C11 160.6(4) 1_455 . . . ? C12 C11 C17 O7 3.2(3) . . . . ? C10 C11 C17 O7 -174.7(2) . . . . ? C12 C11 C17 O8 -177.1(2) . . . . ? C10 C11 C17 O8 5.0(4) . . . . ? C22 N3 C18 C19 0.1(4) . . . . ? Zn2 N3 C18 C19 -175.8(3) . . . . ? N3 C18 C19 C20 -1.0(5) . . . . ? C18 C19 C20 C21 1.0(5) . . . . ? C18 C19 C20 C23 179.6(3) . . . . ? C19 C20 C21 C22 -0.1(4) . . . . ? C23 C20 C21 C22 -178.8(2) . . . . ? C18 N3 C22 C21 0.9(4) . . . . ? Zn2 N3 C22 C21 177.01(18) . . . . ? C20 C21 C22 N3 -0.9(4) . . . . ? C21 C20 C23 C23 177.0(3) . . . 2_868 ? C19 C20 C23 C23 -1.7(5) . . . 2_868 ? C2 N1 C26 C5 -0.1(3) . . . . ? Zn1 N1 C26 C5 -174.39(17) . . . . ? C4 C5 C26 N1 -1.0(4) . . . . ? C7 C5 C26 N1 -180.0(2) . . . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 0.412 _refine_diff_density_min -0.270 _refine_diff_density_rms 0.053 loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons 1 0.500 0.500 0.000 61.2 10.5 _platon_squeeze_details ; ? ;