# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full J.Mater.Chem. _journal_coden_cambridge 1145 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_email ZYFU@scut.edu.cn _publ_contact_author_name 'Zhiyong Fu' loop_ _publ_author_name 'Zhiyong Fu' 'Yuan Chen' 'Shijun Liao' data_1 _database_code_depnum_ccdc_archive 'CCDC 752722' #TrackingRef '752722.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C26 H17 N6 O4.50 Zn' _chemical_formula_weight 550.83 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 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 15.264(3) _cell_length_b 12.908(3) _cell_length_c 24.867(5) _cell_angle_alpha 90.00 _cell_angle_beta 99.40(3) _cell_angle_gamma 90.00 _cell_volume 4833.7(17) _cell_formula_units_Z 8 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 4218 _cell_measurement_theta_min 3.07 _cell_measurement_theta_max 25.03 _exptl_crystal_description ? _exptl_crystal_colour yellow _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.514 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2248 _exptl_absorpt_coefficient_mu 1.065 _exptl_absorpt_correction_type None _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(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 'Rigaku R-AXIS SPIDER CCD' _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 18564 _diffrn_reflns_av_R_equivalents 0.0431 _diffrn_reflns_av_sigmaI/netI 0.0369 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 3.07 _diffrn_reflns_theta_max 25.03 _reflns_number_total 4218 _reflns_number_gt 2871 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0530P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4218 _refine_ls_number_parameters 343 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0588 _refine_ls_R_factor_gt 0.0331 _refine_ls_wR_factor_ref 0.0975 _refine_ls_wR_factor_gt 0.0781 _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_restrained_S_all 1.034 _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 -0.12046(2) 1.25137(2) -0.014197(12) 0.03657(13) Uani 1 1 d . . . C1 C 0.0287(2) 1.2988(2) -0.03925(12) 0.0402(7) Uani 1 1 d . . . C2 C 0.11592(19) 1.3379(2) -0.05072(11) 0.0372(7) Uani 1 1 d . . . C3 C 0.13647(19) 1.44255(19) -0.04413(10) 0.0351(6) Uani 1 1 d . . . H3A H 0.0942 1.4884 -0.0351 0.042 Uiso 1 1 calc R . . C4 C 0.21901(18) 1.47910(19) -0.05082(10) 0.0340(6) Uani 1 1 d . . . C5 C 0.2810(2) 1.4106(2) -0.06499(13) 0.0461(7) Uani 1 1 d . . . H5A H 0.3369 1.4346 -0.0693 0.055 Uiso 1 1 calc R . . C6 C 0.2606(2) 1.3065(2) -0.07290(14) 0.0527(8) Uani 1 1 d . . . H6A H 0.3023 1.2610 -0.0829 0.063 Uiso 1 1 calc R . . C7 C 0.1781(2) 1.2708(2) -0.06587(13) 0.0481(8) Uani 1 1 d . . . H7A H 0.1642 1.2010 -0.0714 0.058 Uiso 1 1 calc R . . C8 C 0.2419(2) 1.59161(19) -0.04067(10) 0.0350(6) Uani 1 1 d . . . C9 C -0.0234(2) 1.2205(2) 0.10451(13) 0.0533(9) Uani 1 1 d . . . H9A H -0.0290 1.2922 0.1053 0.064 Uiso 1 1 calc R . . C10 C 0.0197(2) 1.1710(2) 0.15056(13) 0.0557(9) Uani 1 1 d . . . H10A H 0.0430 1.2091 0.1813 0.067 Uiso 1 1 calc R . . C11 C 0.0279(2) 1.0651(2) 0.15045(12) 0.0439(7) Uani 1 1 d . . . C12 C -0.0079(2) 1.0128(2) 0.10379(12) 0.0481(8) Uani 1 1 d . . . H12A H -0.0042 0.9409 0.1023 0.058 Uiso 1 1 calc R . . C13 C -0.0490(2) 1.0678(2) 0.05937(12) 0.0459(8) Uani 1 1 d . . . H13A H -0.0722 1.0313 0.0280 0.055 Uiso 1 1 calc R . . C14 C 0.2595(2) 1.2196(2) 0.37311(12) 0.0525(8) Uani 1 1 d . . . H14A H 0.2586 1.2916 0.3739 0.063 Uiso 1 1 calc R . . C15 C 0.2099(2) 1.1697(2) 0.32946(12) 0.0533(8) Uani 1 1 d . . . H15A H 0.1765 1.2075 0.3015 0.064 Uiso 1 1 calc R . . C16 C 0.2105(2) 1.0632(2) 0.32780(12) 0.0497(8) Uani 1 1 d . . . C17 C 0.2613(2) 1.0111(2) 0.37010(12) 0.0554(9) Uani 1 1 d . . . H17A H 0.2631 0.9391 0.3703 0.067 Uiso 1 1 calc R . . C18 C 0.3093(2) 1.0667(2) 0.41216(13) 0.0524(8) Uani 1 1 d . . . H18A H 0.3438 1.0307 0.4404 0.063 Uiso 1 1 calc R . . C19 C 0.0692(3) 0.5813(3) 0.19827(17) 0.0725(11) Uani 1 1 d . . . H19A H 0.0377 0.5454 0.1689 0.087 Uiso 1 1 calc R . . C20 C 0.0685(2) 0.6872(3) 0.19592(14) 0.0597(9) Uani 1 1 d . . . H20A H 0.0373 0.7217 0.1659 0.072 Uiso 1 1 calc R . . C21 C 0.1151(2) 0.7415(2) 0.23912(12) 0.0538(8) Uani 1 1 d . . . C22 C 0.1608(3) 0.6857(3) 0.28219(15) 0.0679(10) Uani 1 1 d . . . H22A H 0.1934 0.7197 0.3119 0.081 Uiso 1 1 calc R . . C23 C 0.1576(3) 0.5791(3) 0.28050(19) 0.0825(13) Uani 1 1 d . . . H23A H 0.1891 0.5424 0.3096 0.099 Uiso 1 1 calc R . . C24 C 0.0743(2) 1.0078(2) 0.19848(12) 0.0469(8) Uani 1 1 d . . . C25 C 0.1594(2) 1.0068(3) 0.28091(12) 0.0493(8) Uani 1 1 d . . . C26 C 0.1163(2) 0.8562(2) 0.23958(12) 0.0499(8) Uani 1 1 d . . . N1 N -0.05750(16) 1.17013(17) 0.05881(9) 0.0408(6) Uani 1 1 d . . . N2 N 0.30855(17) 1.16980(18) 0.41420(9) 0.0431(6) Uani 1 1 d . . . N3 N 0.1120(3) 0.5261(3) 0.23962(15) 0.0811(10) Uani 1 1 d . . . N4 N 0.11688(18) 1.0623(2) 0.23995(10) 0.0521(7) Uani 1 1 d . . . N5 N 0.16199(19) 0.9033(2) 0.28282(10) 0.0537(7) Uani 1 1 d . . . N6 N 0.07111(19) 0.90440(19) 0.19627(10) 0.0520(7) Uani 1 1 d . . . O1 O 0.00081(15) 1.21277(16) -0.05592(10) 0.0605(6) Uani 1 1 d . . . O2 O -0.01519(14) 1.35549(15) -0.01249(9) 0.0494(5) Uani 1 1 d . . . O3 O 0.18077(14) 1.65253(14) -0.03464(8) 0.0453(5) Uani 1 1 d . . . O4 O 0.32155(13) 1.61595(13) -0.03927(8) 0.0443(5) Uani 1 1 d . . . O5 O 0.0000 0.3416(4) 0.2500 0.210(4) Uani 1 2 d SD . . H1 H 0.051(6) 0.369(13) 0.249(13) 0.71(13) 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 Zn1 0.03243(19) 0.03507(18) 0.0413(2) 0.00027(14) 0.00327(13) -0.01143(13) C1 0.0363(17) 0.0463(16) 0.0391(16) -0.0008(13) 0.0091(14) -0.0133(14) C2 0.0349(16) 0.0398(14) 0.0369(15) -0.0044(12) 0.0059(13) -0.0136(12) C3 0.0335(16) 0.0382(14) 0.0334(14) -0.0026(11) 0.0050(12) -0.0050(11) C4 0.0311(16) 0.0372(13) 0.0335(15) -0.0021(11) 0.0048(12) -0.0078(11) C5 0.0346(17) 0.0492(16) 0.0558(19) -0.0068(14) 0.0112(15) -0.0124(13) C6 0.045(2) 0.0454(17) 0.070(2) -0.0151(15) 0.0164(17) -0.0028(14) C7 0.0485(19) 0.0368(15) 0.0596(19) -0.0103(13) 0.0104(16) -0.0103(13) C8 0.0396(18) 0.0375(14) 0.0263(14) 0.0034(11) 0.0011(12) -0.0097(13) C9 0.059(2) 0.0440(15) 0.0526(19) -0.0083(14) -0.0027(17) -0.0011(14) C10 0.062(2) 0.0534(18) 0.0465(19) -0.0136(15) -0.0065(17) 0.0001(16) C11 0.0388(18) 0.0517(16) 0.0400(16) -0.0048(13) 0.0027(14) -0.0002(13) C12 0.054(2) 0.0426(15) 0.0438(17) -0.0054(13) -0.0027(15) -0.0012(14) C13 0.048(2) 0.0443(16) 0.0419(17) -0.0071(13) -0.0017(15) -0.0027(13) C14 0.058(2) 0.0561(17) 0.0410(17) -0.0073(14) 0.0001(16) 0.0178(15) C15 0.057(2) 0.0617(19) 0.0383(17) -0.0022(15) -0.0016(16) 0.0166(16) C16 0.046(2) 0.0597(19) 0.0410(18) -0.0045(15) 0.0012(15) 0.0039(15) C17 0.069(2) 0.0509(17) 0.0422(18) -0.0008(14) -0.0026(17) 0.0004(16) C18 0.058(2) 0.0521(18) 0.0430(18) 0.0045(14) -0.0028(16) 0.0070(15) C19 0.079(3) 0.070(2) 0.072(3) -0.004(2) 0.023(2) -0.006(2) C20 0.065(2) 0.062(2) 0.053(2) 0.0003(16) 0.0124(18) -0.0013(17) C21 0.056(2) 0.061(2) 0.0454(18) 0.0018(15) 0.0106(16) -0.0001(16) C22 0.073(3) 0.075(3) 0.055(2) 0.0046(18) 0.009(2) 0.0039(19) C23 0.095(4) 0.078(3) 0.076(3) 0.018(2) 0.018(3) 0.016(2) C24 0.0414(19) 0.0591(19) 0.0389(17) -0.0027(14) 0.0028(14) 0.0009(14) C25 0.045(2) 0.0612(19) 0.0405(17) -0.0056(15) 0.0045(15) 0.0009(15) C26 0.047(2) 0.063(2) 0.0396(18) 0.0007(15) 0.0062(16) -0.0003(15) N1 0.0377(14) 0.0415(12) 0.0418(14) -0.0028(11) 0.0025(11) -0.0039(10) N2 0.0435(15) 0.0512(13) 0.0342(13) -0.0024(11) 0.0047(11) 0.0094(11) N3 0.096(3) 0.066(2) 0.086(3) 0.0044(19) 0.030(2) 0.0019(18) N4 0.0491(18) 0.0616(16) 0.0421(16) -0.0058(12) -0.0032(13) 0.0033(12) N5 0.0540(18) 0.0630(17) 0.0419(15) -0.0032(12) 0.0011(13) 0.0004(13) N6 0.0559(18) 0.0567(16) 0.0412(15) 0.0000(12) 0.0010(13) -0.0009(12) O1 0.0563(15) 0.0522(11) 0.0768(16) -0.0196(11) 0.0222(13) -0.0298(11) O2 0.0375(12) 0.0520(11) 0.0625(14) -0.0018(10) 0.0195(11) -0.0102(10) O3 0.0466(13) 0.0392(10) 0.0509(12) -0.0025(9) 0.0105(10) -0.0048(9) O4 0.0354(12) 0.0403(10) 0.0540(12) 0.0003(9) -0.0017(10) -0.0127(8) O5 0.423(14) 0.063(3) 0.170(6) 0.000 0.129(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 O4 2.0118(17) 3_445 ? Zn1 O3 2.056(2) 5_585 ? Zn1 O2 2.0899(19) . ? Zn1 N2 2.179(2) 8_475 ? Zn1 N1 2.179(2) . ? Zn1 O1 2.319(2) . ? Zn1 C1 2.532(3) . ? C1 O1 1.237(3) . ? C1 O2 1.254(3) . ? C1 C2 1.494(4) . ? C2 C7 1.381(4) . ? C2 C3 1.391(3) . ? C3 C4 1.381(4) . ? C4 C5 1.382(4) . ? C4 C8 1.505(3) . ? C5 C6 1.386(4) . ? C6 C7 1.379(4) . ? C8 O3 1.248(3) . ? C8 O4 1.251(3) . ? C9 N1 1.339(4) . ? C9 C10 1.381(4) . ? C10 C11 1.373(4) . ? C11 C12 1.376(4) . ? C11 C24 1.483(4) . ? C12 C13 1.376(4) . ? C13 N1 1.327(3) . ? C14 N2 1.330(4) . ? C14 C15 1.377(4) . ? C15 C16 1.376(4) . ? C16 C17 1.376(4) . ? C16 C25 1.484(4) . ? C17 C18 1.377(4) . ? C18 N2 1.332(4) . ? C19 N3 1.331(5) . ? C19 C20 1.368(5) . ? C20 C21 1.379(4) . ? C21 C22 1.381(4) . ? C21 C26 1.482(4) . ? C22 C23 1.377(5) . ? C23 N3 1.325(5) . ? C24 N4 1.327(4) . ? C24 N6 1.336(4) . ? C25 N4 1.325(4) . ? C25 N5 1.338(4) . ? C26 N5 1.329(4) . ? C26 N6 1.334(4) . ? N2 Zn1 2.179(2) 8_576 ? O3 Zn1 2.056(2) 5_585 ? O4 Zn1 2.0118(17) 3 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O4 Zn1 O3 119.37(9) 3_445 5_585 ? O4 Zn1 O2 149.65(9) 3_445 . ? O3 Zn1 O2 90.97(8) 5_585 . ? O4 Zn1 N2 91.01(8) 3_445 8_475 ? O3 Zn1 N2 89.42(9) 5_585 8_475 ? O2 Zn1 N2 89.68(9) . 8_475 ? O4 Zn1 N1 87.25(8) 3_445 . ? O3 Zn1 N1 88.70(9) 5_585 . ? O2 Zn1 N1 93.41(9) . . ? N2 Zn1 N1 176.41(9) 8_475 . ? O4 Zn1 O1 91.01(8) 3_445 . ? O3 Zn1 O1 149.43(8) 5_585 . ? O2 Zn1 O1 58.67(8) . . ? N2 Zn1 O1 93.53(9) 8_475 . ? N1 Zn1 O1 89.64(9) . . ? O4 Zn1 C1 120.12(9) 3_445 . ? O3 Zn1 C1 120.45(9) 5_585 . ? O2 Zn1 C1 29.56(8) . . ? N2 Zn1 C1 91.90(9) 8_475 . ? N1 Zn1 C1 91.68(9) . . ? O1 Zn1 C1 29.11(8) . . ? O1 C1 O2 121.1(3) . . ? O1 C1 C2 120.5(3) . . ? O2 C1 C2 118.3(2) . . ? O1 C1 Zn1 65.85(17) . . ? O2 C1 Zn1 55.29(14) . . ? C2 C1 Zn1 173.6(2) . . ? C7 C2 C3 119.3(3) . . ? C7 C2 C1 120.9(2) . . ? C3 C2 C1 119.7(3) . . ? C4 C3 C2 120.7(3) . . ? C3 C4 C5 119.2(2) . . ? C3 C4 C8 120.0(2) . . ? C5 C4 C8 120.7(3) . . ? C4 C5 C6 120.6(3) . . ? C7 C6 C5 119.7(3) . . ? C6 C7 C2 120.5(3) . . ? O3 C8 O4 125.5(2) . . ? O3 C8 C4 118.1(3) . . ? O4 C8 C4 116.4(3) . . ? N1 C9 C10 123.1(3) . . ? C11 C10 C9 119.4(3) . . ? C10 C11 C12 117.8(3) . . ? C10 C11 C24 121.8(3) . . ? C12 C11 C24 120.4(3) . . ? C11 C12 C13 119.3(3) . . ? N1 C13 C12 123.6(3) . . ? N2 C14 C15 123.2(3) . . ? C16 C15 C14 119.0(3) . . ? C17 C16 C15 118.1(3) . . ? C17 C16 C25 121.3(3) . . ? C15 C16 C25 120.6(3) . . ? C16 C17 C18 119.3(3) . . ? N2 C18 C17 122.9(3) . . ? N3 C19 C20 124.6(4) . . ? C19 C20 C21 118.3(3) . . ? C20 C21 C22 118.1(3) . . ? C20 C21 C26 121.2(3) . . ? C22 C21 C26 120.7(3) . . ? C23 C22 C21 119.1(4) . . ? N3 C23 C22 123.4(4) . . ? N4 C24 N6 124.9(3) . . ? N4 C24 C11 118.0(3) . . ? N6 C24 C11 117.1(3) . . ? N4 C25 N5 125.1(3) . . ? N4 C25 C16 117.9(3) . . ? N5 C25 C16 116.9(3) . . ? N5 C26 N6 125.0(3) . . ? N5 C26 C21 117.9(3) . . ? N6 C26 C21 117.1(3) . . ? C13 N1 C9 116.8(2) . . ? C13 N1 Zn1 121.10(18) . . ? C9 N1 Zn1 122.07(19) . . ? C14 N2 C18 117.4(3) . . ? C14 N2 Zn1 122.99(19) . 8_576 ? C18 N2 Zn1 119.44(19) . 8_576 ? C23 N3 C19 116.5(4) . . ? C25 N4 C24 115.3(3) . . ? C26 N5 C25 114.8(3) . . ? C26 N6 C24 114.9(3) . . ? C1 O1 Zn1 85.03(19) . . ? C1 O2 Zn1 95.15(17) . . ? C8 O3 Zn1 150.12(18) . 5_585 ? C8 O4 Zn1 127.12(19) . 3 ? _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 0.430 _refine_diff_density_min -0.501 _refine_diff_density_rms 0.070 # Attachment '752723.cif' data_y1 _database_code_depnum_ccdc_archive 'CCDC 752723' #TrackingRef '752723.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C34 H22 N6 O9 Zn2' _chemical_formula_weight 789.32 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 P2(1)/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 10.106(2) _cell_length_b 20.726(4) _cell_length_c 16.394(3) _cell_angle_alpha 90.00 _cell_angle_beta 93.71(3) _cell_angle_gamma 90.00 _cell_volume 3426.8(12) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 5920 _cell_measurement_theta_min 3.03 _cell_measurement_theta_max 25.02 _exptl_crystal_description block _exptl_crystal_colour Yellow _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.2 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.530 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1600 _exptl_absorpt_coefficient_mu 1.463 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(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 'Rigaku R-AXIS SPIDER CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 26178 _diffrn_reflns_av_R_equivalents 0.0492 _diffrn_reflns_av_sigmaI/netI 0.0647 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 3.03 _diffrn_reflns_theta_max 25.02 _reflns_number_total 5920 _reflns_number_gt 4321 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0936P)^2^+4.9350P] 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 5920 _refine_ls_number_parameters 406 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0787 _refine_ls_R_factor_gt 0.0530 _refine_ls_wR_factor_ref 0.1730 _refine_ls_wR_factor_gt 0.1380 _refine_ls_goodness_of_fit_ref 1.059 _refine_ls_restrained_S_all 1.058 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.10292(6) 0.54071(2) 0.04313(4) 0.0406(2) Uani 1 1 d . . . Zn2 Zn 0.68576(6) 1.10799(2) 0.10656(4) 0.0421(2) Uani 1 1 d . . . N1 N 0.2558(4) 0.59640(19) 0.0912(3) 0.0444(10) Uani 1 1 d . . . O1 O 0.1941(5) 0.45355(18) 0.0396(3) 0.0698(13) Uani 1 1 d . . . O2 O 0.0428(4) 0.39260(18) -0.0266(3) 0.0660(12) Uani 1 1 d . . . O3 O 0.4404(6) 0.1215(2) 0.0562(3) 0.0887(17) Uani 1 1 d . . . O4 O 0.5746(4) 0.18210(18) 0.1318(3) 0.0611(11) Uani 1 1 d . . . O5 O 0.7477(5) 1.1723(2) -0.0306(3) 0.0729(6) Uani 1 1 d . . . O6 O 0.7443(5) 1.0710(2) 0.0050(3) 0.0729(6) Uani 1 1 d . . . O7 O 0.8605(5) 1.0569(2) -0.4248(3) 0.0693(12) Uani 1 1 d . . . O8 O 1.0098(5) 0.9936(2) -0.3601(3) 0.0662(12) Uani 1 1 d . . . C1 C 0.2555(6) 0.6601(2) 0.0784(4) 0.0567(15) Uani 1 1 d . . . H1A H 0.1827 0.6783 0.0493 0.068 Uiso 1 1 calc R . . C2 C 0.3567(6) 0.7001(2) 0.1059(4) 0.0533(14) Uani 1 1 d . . . H2A H 0.3531 0.7440 0.0945 0.064 Uiso 1 1 calc R . . C3 C 0.3628(6) 0.5719(3) 0.1329(4) 0.0611(17) Uani 1 1 d . . . H3A H 0.3665 0.5275 0.1413 0.073 Uiso 1 1 calc R . . C4 C 0.4664(6) 0.6085(2) 0.1634(4) 0.0641(18) Uani 1 1 d . . . H4A H 0.5381 0.5894 0.1925 0.077 Uiso 1 1 calc R . . C5 C 0.4637(5) 0.6742(2) 0.1506(3) 0.0444(12) Uani 1 1 d . . . C6 C 0.5754(6) 0.7166(2) 0.1820(3) 0.0469(13) Uani 1 1 d . . . C7 C 0.6671(6) 0.8148(2) 0.1951(3) 0.0482(9) Uani 1 1 d . . . C8 C 0.7817(5) 0.7273(2) 0.2379(4) 0.0482(13) Uani 1 1 d . . . C9 C 0.6595(6) 0.8862(2) 0.1844(4) 0.0482(9) Uani 1 1 d . . . C10 C 0.5609(6) 0.9139(3) 0.1361(4) 0.0552(15) Uani 1 1 d . . . H10A H 0.4928 0.8889 0.1119 0.066 Uiso 1 1 calc R . . C11 C 0.5633(6) 0.9803(2) 0.1232(4) 0.0533(14) Uani 1 1 d . . . H11A H 0.4965 0.9989 0.0893 0.064 Uiso 1 1 calc R . . C12 C 0.7540(8) 0.9257(3) 0.2226(4) 0.072(2) Uani 1 1 d . . . H12A H 0.8202 0.9085 0.2582 0.087 Uiso 1 1 calc R . . C13 C 0.7485(7) 0.9911(3) 0.2070(4) 0.0630(18) Uani 1 1 d . . . H13A H 0.8128 1.0175 0.2329 0.076 Uiso 1 1 calc R . . C14 C 0.9058(5) 0.6983(2) 0.2743(4) 0.0496(13) Uani 1 1 d . . . C15 C 0.9041(6) 0.6479(2) 0.3305(4) 0.0522(14) Uani 1 1 d . . . H15A H 0.8240 0.6315 0.3463 0.063 Uiso 1 1 calc R . . C16 C 1.0200(6) 0.6233(3) 0.3615(4) 0.0571(15) Uani 1 1 d . . . H16A H 1.0180 0.5904 0.4000 0.069 Uiso 1 1 calc R . . C17 C 1.0283(7) 0.7206(4) 0.2546(5) 0.080(2) Uani 1 1 d . . . H17A H 1.0342 0.7554 0.2192 0.095 Uiso 1 1 calc R . . C18 C 1.1403(7) 0.6918(3) 0.2871(5) 0.074(2) Uani 1 1 d . . . H18A H 1.2216 0.7067 0.2713 0.089 Uiso 1 1 calc R . . C19 C 0.1499(7) 0.4008(2) 0.0119(4) 0.0553(15) Uani 1 1 d . . . C20 C 0.2370(6) 0.3422(2) 0.0301(4) 0.0507(13) Uani 1 1 d . . . C21 C 0.3556(7) 0.3468(3) 0.0757(4) 0.0637(17) Uani 1 1 d . . . H21A H 0.3861 0.3871 0.0935 0.076 Uiso 1 1 calc R . . C22 C 0.4303(7) 0.2926(3) 0.0954(4) 0.0635(17) Uani 1 1 d . . . H22A H 0.5093 0.2964 0.1275 0.076 Uiso 1 1 calc R . . C23 C 0.3875(6) 0.2329(2) 0.0675(4) 0.0495(13) Uani 1 1 d . . . C24 C 0.2706(7) 0.2285(3) 0.0204(4) 0.0614(16) Uani 1 1 d . . . H24A H 0.2424 0.1885 0.0001 0.074 Uiso 1 1 calc R . . C25 C 0.1945(6) 0.2825(3) 0.0026(4) 0.0595(16) Uani 1 1 d . . . H25A H 0.1142 0.2786 -0.0281 0.071 Uiso 1 1 calc R . . C26 C 0.4699(6) 0.1747(3) 0.0863(4) 0.0557(14) Uani 1 1 d . . . C27 C 0.7604(8) 1.1157(3) -0.0459(4) 0.0729(6) Uani 1 1 d . . . C28 C 0.7986(8) 1.0948(3) -0.1292(4) 0.0729(6) Uani 1 1 d . . . C29 C 0.8554(8) 1.0372(3) -0.1407(4) 0.0729(6) Uani 1 1 d . . . H29A H 0.8691 1.0097 -0.0962 0.088 Uiso 1 1 calc R . . C30 C 0.8939(8) 1.0175(3) -0.2147(4) 0.0729(6) Uani 1 1 d . . . H30A H 0.9359 0.9778 -0.2193 0.088 Uiso 1 1 calc R . . C31 C 0.8711(8) 1.0558(3) -0.2825(4) 0.0729(6) Uani 1 1 d . . . C32 C 0.8109(8) 1.1132(3) -0.2726(4) 0.0729(6) Uani 1 1 d . . . H32A H 0.7932 1.1400 -0.3175 0.088 Uiso 1 1 calc R . . C33 C 0.7754(8) 1.1326(3) -0.1958(4) 0.0729(6) Uani 1 1 d . . . H33A H 0.7348 1.1725 -0.1901 0.088 Uiso 1 1 calc R . . C34 C 0.9170(9) 1.0336(3) -0.3624(4) 0.0729(6) Uani 1 1 d . . . N2 N 0.6569(5) 1.01794(19) 0.1575(3) 0.0467(11) Uani 1 1 d . . . N3 N 1.1398(4) 0.64441(19) 0.3392(3) 0.0458(10) Uani 1 1 d . . . N4 N 0.5612(4) 0.77972(18) 0.1709(3) 0.0463(11) Uani 1 1 d . . . N5 N 0.7812(5) 0.7909(2) 0.2275(3) 0.0541(12) Uani 1 1 d . . . N6 N 0.6825(4) 0.6876(2) 0.2176(3) 0.0499(11) Uani 1 1 d . . . O9 O 0.8075(14) 0.9330(4) 0.0048(7) 0.179(4) Uani 1 1 d D . . H1 H 0.801(18) 0.9745(14) 0.008(8) 0.215 Uiso 1 1 d D . . H2 H 0.796(18) 0.913(5) -0.041(4) 0.215 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 Zn1 0.0366(4) 0.0293(3) 0.0539(4) 0.0024(2) -0.0133(3) -0.0038(2) Zn2 0.0389(4) 0.0307(3) 0.0553(4) -0.0019(2) -0.0085(3) 0.0032(2) N1 0.039(3) 0.036(2) 0.055(3) 0.0030(18) -0.013(2) -0.0054(17) O1 0.059(3) 0.041(2) 0.106(4) -0.003(2) -0.024(3) 0.0085(18) O2 0.045(3) 0.049(2) 0.100(3) 0.008(2) -0.028(2) 0.0116(18) O3 0.104(4) 0.050(2) 0.107(4) -0.015(2) -0.033(3) 0.034(3) O4 0.051(3) 0.052(2) 0.079(3) 0.0040(19) -0.007(2) 0.0167(18) O5 0.0981(16) 0.0589(10) 0.0617(11) 0.0016(8) 0.0045(10) 0.0194(10) O6 0.0981(16) 0.0589(10) 0.0617(11) 0.0016(8) 0.0045(10) 0.0194(10) O7 0.076(3) 0.077(3) 0.054(2) -0.005(2) -0.009(2) 0.019(2) O8 0.062(3) 0.073(3) 0.062(3) -0.008(2) -0.007(2) 0.020(2) C1 0.054(4) 0.034(3) 0.078(4) 0.001(2) -0.027(3) -0.002(2) C2 0.044(3) 0.033(2) 0.080(4) -0.001(2) -0.020(3) -0.002(2) C3 0.057(4) 0.032(3) 0.090(4) 0.010(3) -0.025(3) -0.005(2) C4 0.049(4) 0.039(3) 0.098(5) 0.010(3) -0.037(3) -0.008(2) C5 0.037(3) 0.033(2) 0.061(3) 0.000(2) -0.012(2) -0.006(2) C6 0.043(3) 0.035(2) 0.061(3) -0.001(2) -0.006(3) -0.004(2) C7 0.041(2) 0.0372(19) 0.063(2) 0.0033(16) -0.0164(18) -0.0079(15) C8 0.035(3) 0.038(3) 0.070(4) 0.006(2) -0.015(3) -0.004(2) C9 0.041(2) 0.0372(19) 0.063(2) 0.0033(16) -0.0164(18) -0.0079(15) C10 0.042(3) 0.043(3) 0.078(4) 0.002(3) -0.021(3) -0.010(2) C11 0.043(3) 0.041(3) 0.074(4) 0.008(3) -0.018(3) 0.000(2) C12 0.077(5) 0.044(3) 0.089(5) 0.014(3) -0.041(4) -0.015(3) C13 0.067(4) 0.039(3) 0.078(4) 0.007(3) -0.035(3) -0.016(3) C14 0.035(3) 0.041(3) 0.071(4) 0.000(2) -0.010(3) -0.006(2) C15 0.031(3) 0.046(3) 0.079(4) 0.010(3) -0.001(3) 0.000(2) C16 0.049(4) 0.043(3) 0.077(4) 0.014(3) -0.012(3) -0.006(2) C17 0.043(4) 0.082(4) 0.111(6) 0.052(4) -0.014(4) -0.009(3) C18 0.040(4) 0.087(5) 0.095(5) 0.037(4) -0.004(3) -0.009(3) C19 0.061(4) 0.035(3) 0.070(4) 0.010(3) 0.002(3) 0.009(2) C20 0.049(4) 0.037(3) 0.064(3) 0.005(2) -0.005(3) 0.007(2) C21 0.054(4) 0.040(3) 0.095(5) -0.007(3) -0.019(3) 0.007(3) C22 0.055(4) 0.049(3) 0.083(4) -0.001(3) -0.022(3) 0.007(3) C23 0.042(3) 0.045(3) 0.061(3) 0.003(2) -0.003(3) 0.011(2) C24 0.062(4) 0.039(3) 0.081(4) -0.006(3) -0.015(3) 0.009(3) C25 0.050(4) 0.047(3) 0.079(4) -0.004(3) -0.018(3) 0.008(3) C26 0.048(4) 0.056(3) 0.063(4) 0.003(3) 0.000(3) 0.018(3) C27 0.0981(16) 0.0589(10) 0.0617(11) 0.0016(8) 0.0045(10) 0.0194(10) C28 0.0981(16) 0.0589(10) 0.0617(11) 0.0016(8) 0.0045(10) 0.0194(10) C29 0.0981(16) 0.0589(10) 0.0617(11) 0.0016(8) 0.0045(10) 0.0194(10) C30 0.0981(16) 0.0589(10) 0.0617(11) 0.0016(8) 0.0045(10) 0.0194(10) C31 0.0981(16) 0.0589(10) 0.0617(11) 0.0016(8) 0.0045(10) 0.0194(10) C32 0.0981(16) 0.0589(10) 0.0617(11) 0.0016(8) 0.0045(10) 0.0194(10) C33 0.0981(16) 0.0589(10) 0.0617(11) 0.0016(8) 0.0045(10) 0.0194(10) C34 0.0981(16) 0.0589(10) 0.0617(11) 0.0016(8) 0.0045(10) 0.0194(10) N2 0.045(3) 0.036(2) 0.057(3) 0.0006(19) -0.012(2) -0.0059(18) N3 0.037(3) 0.039(2) 0.060(3) 0.0030(19) -0.008(2) -0.0013(18) N4 0.035(2) 0.034(2) 0.068(3) 0.0023(19) -0.014(2) -0.0049(17) N5 0.038(3) 0.041(2) 0.080(3) 0.011(2) -0.019(2) -0.0078(19) N6 0.034(3) 0.041(2) 0.072(3) 0.003(2) -0.017(2) -0.0026(18) O9 0.198(11) 0.119(6) 0.226(11) -0.027(6) 0.059(9) 0.015(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 O8 2.025(4) 4_476 ? Zn1 O2 2.025(4) 3_565 ? Zn1 O7 2.025(4) 2_644 ? Zn1 O1 2.030(4) . ? Zn1 N1 2.046(4) . ? Zn1 Zn1 2.9654(12) 3_565 ? Zn2 O6 1.959(4) . ? Zn2 O4 1.963(4) 1_565 ? Zn2 N3 2.065(4) 2_755 ? Zn2 N2 2.073(4) . ? Zn2 C26 2.586(6) 1_565 ? N1 C1 1.338(6) . ? N1 C3 1.341(7) . ? O1 C19 1.255(7) . ? O2 C19 1.229(7) . ? O2 Zn1 2.025(4) 3_565 ? O3 C26 1.237(7) . ? O4 C26 1.264(7) . ? O4 Zn2 1.963(4) 1_545 ? O5 C27 1.207(7) . ? O6 C27 1.264(8) . ? O7 C34 1.238(8) . ? O7 Zn1 2.025(4) 2_654 ? O8 C34 1.251(8) . ? O8 Zn1 2.025(4) 4_675 ? C1 C2 1.369(8) . ? C2 C5 1.376(7) . ? C3 C4 1.362(8) . ? C4 C5 1.378(7) . ? C5 C6 1.494(7) . ? C6 N4 1.328(6) . ? C6 N6 1.338(7) . ? C7 N4 1.333(6) . ? C7 N5 1.333(7) . ? C7 C9 1.493(7) . ? C8 N6 1.322(7) . ? C8 N5 1.330(6) . ? C8 C14 1.481(7) . ? C9 C10 1.360(8) . ? C9 C12 1.376(8) . ? C10 C11 1.392(7) . ? C11 N2 1.323(7) . ? C12 C13 1.381(8) . ? C13 N2 1.315(7) . ? C14 C17 1.380(8) . ? C14 C15 1.393(8) . ? C15 C16 1.347(8) . ? C16 N3 1.360(8) . ? C17 C18 1.357(9) . ? C18 N3 1.302(7) . ? C19 C20 1.518(7) . ? C20 C21 1.375(8) . ? C20 C25 1.377(8) . ? C21 C22 1.380(8) . ? C22 C23 1.380(8) . ? C23 C24 1.372(8) . ? C23 C26 1.486(7) . ? C24 C25 1.379(8) . ? C26 Zn2 2.586(6) 1_545 ? C27 C28 1.508(9) . ? C28 C29 1.343(9) . ? C28 C33 1.351(9) . ? C29 C30 1.360(9) . ? C30 C31 1.373(9) . ? C31 C32 1.352(9) . ? C31 C34 1.491(10) . ? C32 C33 1.392(9) . ? N3 Zn2 2.065(4) 2_745 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O8 Zn1 O2 88.5(2) 4_476 3_565 ? O8 Zn1 O7 158.60(18) 4_476 2_644 ? O2 Zn1 O7 86.3(2) 3_565 2_644 ? O8 Zn1 O1 86.9(2) 4_476 . ? O2 Zn1 O1 158.57(18) 3_565 . ? O7 Zn1 O1 90.5(2) 2_644 . ? O8 Zn1 N1 105.89(18) 4_476 . ? O2 Zn1 N1 101.01(18) 3_565 . ? O7 Zn1 N1 95.47(18) 2_644 . ? O1 Zn1 N1 100.38(18) . . ? O8 Zn1 Zn1 80.01(12) 4_476 3_565 ? O2 Zn1 Zn1 80.97(13) 3_565 3_565 ? O7 Zn1 Zn1 78.69(13) 2_644 3_565 ? O1 Zn1 Zn1 77.63(13) . 3_565 ? N1 Zn1 Zn1 173.75(14) . 3_565 ? O6 Zn2 O4 133.92(18) . 1_565 ? O6 Zn2 N3 102.3(2) . 2_755 ? O4 Zn2 N3 96.18(18) 1_565 2_755 ? O6 Zn2 N2 92.77(18) . . ? O4 Zn2 N2 121.49(19) 1_565 . ? N3 Zn2 N2 107.11(17) 2_755 . ? O6 Zn2 C26 113.5(2) . 1_565 ? O4 Zn2 C26 28.24(19) 1_565 1_565 ? N3 Zn2 C26 123.32(19) 2_755 1_565 ? N2 Zn2 C26 113.2(2) . 1_565 ? C1 N1 C3 116.7(5) . . ? C1 N1 Zn1 120.2(4) . . ? C3 N1 Zn1 123.1(3) . . ? C19 O1 Zn1 129.3(4) . . ? C19 O2 Zn1 125.6(4) . 3_565 ? C26 O4 Zn2 104.5(4) . 1_545 ? C27 O6 Zn2 109.4(4) . . ? C34 O7 Zn1 128.6(5) . 2_654 ? C34 O8 Zn1 126.5(4) . 4_675 ? N1 C1 C2 123.4(5) . . ? C1 C2 C5 119.0(5) . . ? N1 C3 C4 123.4(5) . . ? C3 C4 C5 119.3(5) . . ? C2 C5 C4 118.2(5) . . ? C2 C5 C6 120.3(4) . . ? C4 C5 C6 121.4(5) . . ? N4 C6 N6 125.4(5) . . ? N4 C6 C5 117.3(5) . . ? N6 C6 C5 117.3(4) . . ? N4 C7 N5 125.0(5) . . ? N4 C7 C9 118.1(5) . . ? N5 C7 C9 116.8(4) . . ? N6 C8 N5 126.0(5) . . ? N6 C8 C14 117.3(4) . . ? N5 C8 C14 116.8(5) . . ? C10 C9 C12 118.4(5) . . ? C10 C9 C7 121.1(5) . . ? C12 C9 C7 120.5(5) . . ? C9 C10 C11 119.1(5) . . ? N2 C11 C10 122.5(5) . . ? C9 C12 C13 118.7(6) . . ? N2 C13 C12 123.2(5) . . ? C17 C14 C15 117.1(5) . . ? C17 C14 C8 121.3(5) . . ? C15 C14 C8 121.6(5) . . ? C16 C15 C14 119.0(5) . . ? C15 C16 N3 123.0(5) . . ? C18 C17 C14 119.9(6) . . ? N3 C18 C17 123.4(6) . . ? O2 C19 O1 126.0(5) . . ? O2 C19 C20 118.1(5) . . ? O1 C19 C20 116.0(6) . . ? C21 C20 C25 118.9(5) . . ? C21 C20 C19 121.7(5) . . ? C25 C20 C19 119.4(5) . . ? C20 C21 C22 121.0(6) . . ? C21 C22 C23 119.8(6) . . ? C24 C23 C22 119.1(5) . . ? C24 C23 C26 120.8(5) . . ? C22 C23 C26 120.0(5) . . ? C23 C24 C25 120.9(5) . . ? C20 C25 C24 120.2(6) . . ? O3 C26 O4 120.9(5) . . ? O3 C26 C23 121.6(6) . . ? O4 C26 C23 117.4(5) . . ? O3 C26 Zn2 75.7(4) . 1_545 ? O4 C26 Zn2 47.3(3) . 1_545 ? C23 C26 Zn2 156.5(5) . 1_545 ? O5 C27 O6 123.7(6) . . ? O5 C27 C28 120.2(6) . . ? O6 C27 C28 116.0(6) . . ? C29 C28 C33 117.1(6) . . ? C29 C28 C27 121.3(6) . . ? C33 C28 C27 121.6(6) . . ? C28 C29 C30 122.9(6) . . ? C29 C30 C31 120.3(6) . . ? C32 C31 C30 117.8(6) . . ? C32 C31 C34 122.9(6) . . ? C30 C31 C34 119.2(6) . . ? C31 C32 C33 120.4(6) . . ? C28 C33 C32 121.5(6) . . ? O7 C34 O8 126.0(6) . . ? O7 C34 C31 117.0(6) . . ? O8 C34 C31 117.0(6) . . ? C13 N2 C11 118.0(4) . . ? C13 N2 Zn2 121.2(4) . . ? C11 N2 Zn2 118.4(4) . . ? C18 N3 C16 117.4(5) . . ? C18 N3 Zn2 121.3(4) . 2_745 ? C16 N3 Zn2 121.1(4) . 2_745 ? C6 N4 C7 114.7(5) . . ? C8 N5 C7 114.5(4) . . ? C8 N6 C6 114.2(4) . . ? _diffrn_measured_fraction_theta_max 0.979 _diffrn_reflns_theta_full 25.02 _diffrn_measured_fraction_theta_full 0.979 _refine_diff_density_max 0.820 _refine_diff_density_min -0.993 _refine_diff_density_rms 0.108