# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full CrystEngComm _journal_coden_cambridge 1350 _journal_year ? _journal_volume ? _journal_page_first ? _publ_author_name 'Feng Luo' data_1 _database_code_depnum_ccdc_archive 'CCDC 874344' #TrackingRef '- 1-R.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C26 H19 N4 O6.50 Zn' _chemical_formula_weight 556.82 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' O O 0.0106 0.0060 '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' 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 12.4772(2) _cell_length_b 12.22600(10) _cell_length_c 18.0714(3) _cell_angle_alpha 90.00 _cell_angle_beta 120.4680(10) _cell_angle_gamma 90.00 _cell_volume 2376.05(6) _cell_formula_units_Z 4 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 9707 _cell_measurement_theta_min 2.32 _cell_measurement_theta_max 27.58 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.557 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1140 _exptl_absorpt_coefficient_mu 1.088 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7362 _exptl_absorpt_correction_T_max 0.7958 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 17418 _diffrn_reflns_av_R_equivalents 0.0229 _diffrn_reflns_av_sigmaI/netI 0.0231 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.12 _diffrn_reflns_theta_max 25.00 _reflns_number_total 4170 _reflns_number_gt 3706 _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^)+(0.0362P)^2^+1.7444P] 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 4170 _refine_ls_number_parameters 355 _refine_ls_number_restraints 5 _refine_ls_R_factor_all 0.0384 _refine_ls_R_factor_gt 0.0325 _refine_ls_wR_factor_ref 0.0858 _refine_ls_wR_factor_gt 0.0801 _refine_ls_goodness_of_fit_ref 1.072 _refine_ls_restrained_S_all 1.072 _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 C17 C 0.6947(3) 1.0706(2) -0.31938(17) 0.0460(6) Uani 1 1 d . . . H17 H 0.6560 1.1087 -0.3710 0.055 Uiso 1 1 calc R . . N4 N 0.63656(18) 1.06289(16) -0.27403(12) 0.0350(4) Uani 1 1 d . . . C18 C 0.6934(2) 1.0060(2) -0.20079(15) 0.0359(5) Uani 1 1 d . . . H18 H 0.6541 0.9999 -0.1689 0.043 Uiso 1 1 calc R . . C16 C 0.8083(3) 1.0244(3) -0.29231(18) 0.0543(8) Uani 1 1 d . . . H16 H 0.8458 1.0321 -0.3253 0.065 Uiso 1 1 calc R . . Zn1 Zn 0.52164(2) 0.84337(2) 0.312880(16) 0.03383(11) Uani 1 1 d . . . O5 O 0.64302(16) 0.66496(15) 0.40379(12) 0.0447(4) Uani 1 1 d . . . O3 O 0.67707(15) 0.92047(15) 0.36070(10) 0.0425(4) Uani 1 1 d . . . O6 O 0.46032(16) 0.73489(15) 0.36320(12) 0.0483(5) Uani 1 1 d . . . O4 O 0.71365(16) 0.91069(16) 0.49429(11) 0.0456(4) Uani 1 1 d . . . N1 N 0.52590(18) 0.77644(17) 0.20922(12) 0.0364(5) Uani 1 1 d . . . C23 C 0.5444(2) 0.66390(19) 0.40350(14) 0.0323(5) Uani 1 1 d . . . N3 N 0.85616(19) 0.8970(2) -0.09291(14) 0.0431(5) Uani 1 1 d D . . H3M H 0.803(2) 0.878(2) -0.0793(18) 0.052 Uiso 1 1 d D . . C19 C 0.7480(2) 0.92889(19) 0.44211(15) 0.0343(5) Uani 1 1 d . . . C5 C 0.6359(2) 0.7358(2) 0.13626(14) 0.0349(5) Uani 1 1 d . . . C26 C 0.4119(2) 0.5799(2) 0.45621(16) 0.0400(6) Uani 1 1 d . . . H26 H 0.3525 0.6337 0.4266 0.048 Uiso 1 1 calc R . . C8 C 0.9150(2) 0.8178(2) 0.07315(16) 0.0378(6) Uani 1 1 d . . . H8 H 0.8371 0.8492 0.0392 0.045 Uiso 1 1 calc R . . C2 C 0.4353(3) 0.6595(2) 0.08713(18) 0.0480(7) Uani 1 1 d . . . H2 H 0.3685 0.6166 0.0488 0.058 Uiso 1 1 calc R . . C20 C 0.8782(2) 0.96557(19) 0.47197(14) 0.0330(5) Uani 1 1 d . . . C14 C 0.8085(2) 0.9555(2) -0.16974(15) 0.0360(5) Uani 1 1 d . . . N2 N 0.73908(19) 0.74461(19) 0.12502(13) 0.0403(5) Uani 1 1 d D . . H2M H 0.731(3) 0.712(2) 0.0820(14) 0.048 Uiso 1 1 d D . . O2 O 1.06137(17) 0.8918(2) -0.04934(13) 0.0612(6) Uani 1 1 d . . . C3 C 0.5375(2) 0.6715(2) 0.07808(16) 0.0407(6) Uani 1 1 d . . . H3 H 0.5406 0.6368 0.0334 0.049 Uiso 1 1 calc R . . C24 C 0.5204(2) 0.5779(2) 0.45251(15) 0.0344(5) Uani 1 1 d . . . C1 C 0.4333(2) 0.7117(2) 0.15364(16) 0.0439(6) Uani 1 1 d . . . H1 H 0.3649 0.7018 0.1604 0.053 Uiso 1 1 calc R . . C7 C 0.9457(2) 0.7726(2) 0.15171(15) 0.0391(6) Uani 1 1 d . . . C9 C 0.9996(2) 0.8166(2) 0.04457(16) 0.0379(5) Uani 1 1 d . . . C6 C 0.8555(2) 0.7783(2) 0.18357(16) 0.0420(6) Uani 1 1 d . . . C13 C 0.9763(2) 0.8710(2) -0.03690(17) 0.0420(6) Uani 1 1 d . . . C12 C 1.0608(3) 0.7258(3) 0.20234(18) 0.0541(7) Uani 1 1 d . . . H12 H 1.0824 0.6971 0.2558 0.065 Uiso 1 1 calc R . . C10 C 1.1134(2) 0.7668(3) 0.09526(18) 0.0508(7) Uani 1 1 d . . . H10 H 1.1702 0.7637 0.0764 0.061 Uiso 1 1 calc R . . O1 O 0.88668(19) 0.8078(2) 0.25586(13) 0.0695(7) Uani 1 1 d . . . C22 C 0.9276(3) 0.9588(3) 0.41888(17) 0.0568(8) Uani 1 1 d . . . H22 H 0.8797 0.9307 0.3637 0.068 Uiso 1 1 calc R . . C4 C 0.6263(2) 0.7888(2) 0.20066(15) 0.0370(5) Uani 1 1 d . . . H4 H 0.6908 0.8339 0.2388 0.044 Uiso 1 1 calc R . . C11 C 1.1441(3) 0.7215(3) 0.1734(2) 0.0625(9) Uani 1 1 d . . . H11 H 1.2211 0.6881 0.2068 0.075 Uiso 1 1 calc R . . C21 C 0.9525(3) 1.0065(3) 0.55284(17) 0.0599(9) Uani 1 1 d . . . H21 H 0.9213 1.0111 0.5898 0.072 Uiso 1 1 calc R . . C25 C 0.6083(2) 0.4972(2) 0.49658(16) 0.0399(6) Uani 1 1 d . . . H25 H 0.6810 0.4952 0.4942 0.048 Uiso 1 1 calc R . . C15 C 0.8679(3) 0.9665(2) -0.21652(17) 0.0466(6) Uani 1 1 d . . . H15 H 0.9458 0.9357 -0.1973 0.056 Uiso 1 1 calc R . . O7 O 0.1647(7) 0.7277(8) 0.9071(6) 0.138(3) Uani 0.50 1 d PD . . H2W H 0.141(10) 0.773(8) 0.935(6) 0.165 Uiso 0.50 1 d PD . . H1W H 0.087(4) 0.722(10) 0.865(5) 0.165 Uiso 0.50 1 d PD . . 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 C17 0.0507(16) 0.0571(17) 0.0393(14) 0.0100(12) 0.0296(13) 0.0118(13) N4 0.0326(11) 0.0401(11) 0.0361(10) 0.0024(9) 0.0202(9) 0.0005(9) C18 0.0312(13) 0.0444(14) 0.0365(13) 0.0049(11) 0.0204(11) -0.0001(11) C16 0.0586(19) 0.070(2) 0.0559(17) 0.0151(15) 0.0449(15) 0.0181(15) Zn1 0.02638(17) 0.04505(19) 0.03261(17) 0.00464(11) 0.01682(13) -0.00103(11) O5 0.0360(10) 0.0503(11) 0.0569(11) 0.0100(9) 0.0302(9) 0.0041(8) O3 0.0309(9) 0.0607(12) 0.0336(9) -0.0009(8) 0.0145(8) -0.0092(8) O6 0.0389(10) 0.0506(11) 0.0631(12) 0.0243(9) 0.0315(9) 0.0120(9) O4 0.0373(10) 0.0642(12) 0.0434(10) 0.0065(9) 0.0264(9) -0.0035(9) N1 0.0263(10) 0.0494(12) 0.0352(10) 0.0025(9) 0.0169(9) -0.0008(9) C23 0.0312(13) 0.0355(13) 0.0310(12) -0.0011(10) 0.0164(11) -0.0011(10) N3 0.0288(12) 0.0589(14) 0.0456(12) 0.0174(11) 0.0219(10) 0.0066(10) C19 0.0323(13) 0.0333(12) 0.0402(13) 0.0030(10) 0.0204(11) 0.0015(10) C5 0.0291(13) 0.0462(14) 0.0310(11) 0.0029(10) 0.0163(10) -0.0003(11) C26 0.0342(14) 0.0373(14) 0.0496(15) 0.0115(11) 0.0221(12) 0.0070(11) C8 0.0243(12) 0.0474(14) 0.0386(13) -0.0006(11) 0.0135(11) 0.0022(11) C2 0.0355(15) 0.0611(18) 0.0455(15) -0.0097(13) 0.0190(13) -0.0155(13) C20 0.0294(12) 0.0395(13) 0.0324(12) -0.0009(10) 0.0174(10) -0.0019(10) C14 0.0329(13) 0.0402(13) 0.0376(12) 0.0016(10) 0.0199(11) -0.0006(11) N2 0.0313(11) 0.0608(14) 0.0342(11) -0.0077(10) 0.0206(10) -0.0056(10) O2 0.0339(11) 0.0916(16) 0.0651(13) 0.0280(12) 0.0303(10) 0.0069(10) C3 0.0381(15) 0.0502(15) 0.0352(13) -0.0057(11) 0.0197(12) -0.0055(12) C24 0.0332(13) 0.0347(13) 0.0363(12) 0.0024(10) 0.0183(11) -0.0012(10) C1 0.0287(13) 0.0616(18) 0.0428(14) 0.0008(13) 0.0191(12) -0.0050(12) C7 0.0274(13) 0.0507(15) 0.0385(13) -0.0028(11) 0.0163(11) -0.0036(11) C9 0.0266(13) 0.0451(14) 0.0421(13) 0.0041(11) 0.0174(11) 0.0008(11) C6 0.0323(14) 0.0570(17) 0.0379(13) -0.0038(12) 0.0188(11) -0.0026(12) C13 0.0311(14) 0.0488(15) 0.0495(15) 0.0072(12) 0.0228(12) 0.0037(12) C12 0.0368(15) 0.078(2) 0.0459(15) 0.0173(15) 0.0201(13) 0.0037(15) C10 0.0318(14) 0.0692(19) 0.0574(17) 0.0176(15) 0.0271(13) 0.0094(13) O1 0.0423(12) 0.126(2) 0.0428(11) -0.0290(12) 0.0234(10) -0.0169(12) C22 0.0397(16) 0.102(3) 0.0350(14) -0.0231(15) 0.0231(12) -0.0216(16) C4 0.0295(13) 0.0494(15) 0.0336(12) -0.0025(11) 0.0171(11) -0.0031(11) C11 0.0307(15) 0.095(3) 0.0621(19) 0.0323(18) 0.0240(14) 0.0183(16) C21 0.0433(16) 0.111(3) 0.0398(15) -0.0225(16) 0.0313(13) -0.0223(17) C25 0.0315(14) 0.0436(14) 0.0501(15) 0.0079(12) 0.0247(12) 0.0036(11) C15 0.0439(16) 0.0543(16) 0.0516(15) 0.0081(13) 0.0316(13) 0.0137(13) O7 0.113(5) 0.158(7) 0.140(7) -0.030(6) 0.064(5) 0.019(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C17 N4 1.345(3) . ? C17 C16 1.366(4) . ? C17 H17 0.9300 . ? N4 C18 1.337(3) . ? N4 Zn1 2.073(2) 3_675 ? C18 C14 1.393(3) . ? C18 H18 0.9300 . ? C16 C15 1.377(4) . ? C16 H16 0.9300 . ? Zn1 O3 1.9227(17) . ? Zn1 O6 1.9690(17) . ? Zn1 N1 2.0695(19) . ? Zn1 N4 2.073(2) 3_675 ? O5 C23 1.228(3) . ? O3 C19 1.280(3) . ? O6 C23 1.268(3) . ? O4 C19 1.238(3) . ? N1 C1 1.339(3) . ? N1 C4 1.346(3) . ? C23 C24 1.500(3) . ? N3 C13 1.354(3) . ? N3 C14 1.398(3) . ? N3 H3M 0.844(17) . ? C19 C20 1.498(3) . ? C5 C3 1.386(3) . ? C5 C4 1.389(3) . ? C5 N2 1.406(3) . ? C26 C25 1.378(3) 3_666 ? C26 C24 1.389(3) . ? C26 H26 0.9300 . ? C8 C7 1.384(3) . ? C8 C9 1.391(3) . ? C8 H8 0.9300 . ? C2 C1 1.372(4) . ? C2 C3 1.373(4) . ? C2 H2 0.9300 . ? C20 C21 1.368(3) . ? C20 C22 1.381(3) . ? C14 C15 1.385(3) . ? N2 C6 1.357(3) . ? N2 H2M 0.834(17) . ? O2 C13 1.219(3) . ? C3 H3 0.9300 . ? C24 C25 1.387(3) . ? C1 H1 0.9300 . ? C7 C12 1.377(4) . ? C7 C6 1.504(3) . ? C9 C10 1.381(4) . ? C9 C13 1.503(3) . ? C6 O1 1.214(3) . ? C12 C11 1.381(4) . ? C12 H12 0.9300 . ? C10 C11 1.378(4) . ? C10 H10 0.9300 . ? C22 C21 1.380(4) 3_776 ? C22 H22 0.9300 . ? C4 H4 0.9300 . ? C11 H11 0.9300 . ? C21 C22 1.380(4) 3_776 ? C21 H21 0.9300 . ? C25 C26 1.378(3) 3_666 ? C25 H25 0.9300 . ? C15 H15 0.9300 . ? O7 H2W 0.89(2) . ? O7 H1W 0.88(2) . ? 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 N4 C17 C16 122.4(2) . . ? N4 C17 H17 118.8 . . ? C16 C17 H17 118.8 . . ? C18 N4 C17 117.4(2) . . ? C18 N4 Zn1 123.99(15) . 3_675 ? C17 N4 Zn1 118.04(17) . 3_675 ? N4 C18 C14 123.4(2) . . ? N4 C18 H18 118.3 . . ? C14 C18 H18 118.3 . . ? C17 C16 C15 120.5(2) . . ? C17 C16 H16 119.8 . . ? C15 C16 H16 119.8 . . ? O3 Zn1 O6 131.47(8) . . ? O3 Zn1 N1 96.76(7) . . ? O6 Zn1 N1 110.25(8) . . ? O3 Zn1 N4 116.83(8) . 3_675 ? O6 Zn1 N4 90.15(7) . 3_675 ? N1 Zn1 N4 111.66(8) . 3_675 ? C19 O3 Zn1 120.52(15) . . ? C23 O6 Zn1 108.92(15) . . ? C1 N1 C4 118.6(2) . . ? C1 N1 Zn1 120.30(16) . . ? C4 N1 Zn1 120.81(16) . . ? O5 C23 O6 122.0(2) . . ? O5 C23 C24 120.3(2) . . ? O6 C23 C24 117.7(2) . . ? C13 N3 C14 128.0(2) . . ? C13 N3 H3M 117(2) . . ? C14 N3 H3M 115(2) . . ? O4 C19 O3 123.8(2) . . ? O4 C19 C20 120.7(2) . . ? O3 C19 C20 115.4(2) . . ? C3 C5 C4 118.7(2) . . ? C3 C5 N2 117.3(2) . . ? C4 C5 N2 124.0(2) . . ? C25 C26 C24 120.4(2) 3_666 . ? C25 C26 H26 119.8 3_666 . ? C24 C26 H26 119.8 . . ? C7 C8 C9 120.6(2) . . ? C7 C8 H8 119.7 . . ? C9 C8 H8 119.7 . . ? C1 C2 C3 119.0(2) . . ? C1 C2 H2 120.5 . . ? C3 C2 H2 120.5 . . ? C21 C20 C22 117.7(2) . . ? C21 C20 C19 121.2(2) . . ? C22 C20 C19 121.1(2) . . ? C15 C14 C18 118.2(2) . . ? C15 C14 N3 124.5(2) . . ? C18 C14 N3 117.3(2) . . ? C6 N2 C5 127.4(2) . . ? C6 N2 H2M 117(2) . . ? C5 N2 H2M 114(2) . . ? C2 C3 C5 119.3(2) . . ? C2 C3 H3 120.4 . . ? C5 C3 H3 120.4 . . ? C25 C24 C26 119.4(2) . . ? C25 C24 C23 120.1(2) . . ? C26 C24 C23 120.5(2) . . ? N1 C1 C2 122.7(2) . . ? N1 C1 H1 118.6 . . ? C2 C1 H1 118.6 . . ? C12 C7 C8 120.1(2) . . ? C12 C7 C6 119.7(2) . . ? C8 C7 C6 120.2(2) . . ? C10 C9 C8 118.5(2) . . ? C10 C9 C13 117.9(2) . . ? C8 C9 C13 123.5(2) . . ? O1 C6 N2 124.2(2) . . ? O1 C6 C7 122.2(2) . . ? N2 C6 C7 113.6(2) . . ? O2 C13 N3 123.4(2) . . ? O2 C13 C9 121.3(2) . . ? N3 C13 C9 115.3(2) . . ? C7 C12 C11 119.7(3) . . ? C7 C12 H12 120.1 . . ? C11 C12 H12 120.1 . . ? C11 C10 C9 121.0(2) . . ? C11 C10 H10 119.5 . . ? C9 C10 H10 119.5 . . ? C21 C22 C20 120.4(2) 3_776 . ? C21 C22 H22 119.8 3_776 . ? C20 C22 H22 119.8 . . ? N1 C4 C5 121.6(2) . . ? N1 C4 H4 119.2 . . ? C5 C4 H4 119.2 . . ? C10 C11 C12 120.1(3) . . ? C10 C11 H11 120.0 . . ? C12 C11 H11 120.0 . . ? C20 C21 C22 121.9(2) . 3_776 ? C20 C21 H21 119.1 . . ? C22 C21 H21 119.1 3_776 . ? C26 C25 C24 120.2(2) 3_666 . ? C26 C25 H25 119.9 3_666 . ? C24 C25 H25 119.9 . . ? C16 C15 C14 118.1(2) . . ? C16 C15 H15 120.9 . . ? C14 C15 H15 120.9 . . ? H2W O7 H1W 90(3) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C16 C17 N4 C18 -1.1(4) . . . . ? C16 C17 N4 Zn1 170.6(2) . . . 3_675 ? C17 N4 C18 C14 0.2(4) . . . . ? Zn1 N4 C18 C14 -171.01(19) 3_675 . . . ? N4 C17 C16 C15 0.6(5) . . . . ? O6 Zn1 O3 C19 -19.3(2) . . . . ? N1 Zn1 O3 C19 -144.06(19) . . . . ? N4 Zn1 O3 C19 97.48(19) 3_675 . . . ? O3 Zn1 O6 C23 -46.3(2) . . . . ? N1 Zn1 O6 C23 73.22(18) . . . . ? N4 Zn1 O6 C23 -173.55(17) 3_675 . . . ? O3 Zn1 N1 C1 179.5(2) . . . . ? O6 Zn1 N1 C1 40.5(2) . . . . ? N4 Zn1 N1 C1 -58.0(2) 3_675 . . . ? O3 Zn1 N1 C4 5.6(2) . . . . ? O6 Zn1 N1 C4 -133.37(18) . . . . ? N4 Zn1 N1 C4 128.04(19) 3_675 . . . ? Zn1 O6 C23 O5 -3.8(3) . . . . ? Zn1 O6 C23 C24 175.52(16) . . . . ? Zn1 O3 C19 O4 -15.8(3) . . . . ? Zn1 O3 C19 C20 165.55(15) . . . . ? O4 C19 C20 C21 -16.8(4) . . . . ? O3 C19 C20 C21 161.8(3) . . . . ? O4 C19 C20 C22 162.9(3) . . . . ? O3 C19 C20 C22 -18.4(4) . . . . ? N4 C18 C14 C15 1.2(4) . . . . ? N4 C18 C14 N3 -178.9(2) . . . . ? C13 N3 C14 C15 22.4(4) . . . . ? C13 N3 C14 C18 -157.4(3) . . . . ? C3 C5 N2 C6 -162.1(3) . . . . ? C4 C5 N2 C6 19.1(4) . . . . ? C1 C2 C3 C5 0.1(4) . . . . ? C4 C5 C3 C2 -1.8(4) . . . . ? N2 C5 C3 C2 179.3(2) . . . . ? C25 C26 C24 C25 0.2(4) 3_666 . . . ? C25 C26 C24 C23 -178.0(2) 3_666 . . . ? O5 C23 C24 C25 -1.8(4) . . . . ? O6 C23 C24 C25 178.9(2) . . . . ? O5 C23 C24 C26 176.5(2) . . . . ? O6 C23 C24 C26 -2.8(3) . . . . ? C4 N1 C1 C2 -1.6(4) . . . . ? Zn1 N1 C1 C2 -175.6(2) . . . . ? C3 C2 C1 N1 1.7(4) . . . . ? C9 C8 C7 C12 -0.1(4) . . . . ? C9 C8 C7 C6 177.6(2) . . . . ? C7 C8 C9 C10 1.7(4) . . . . ? C7 C8 C9 C13 -175.5(2) . . . . ? C5 N2 C6 O1 -1.1(5) . . . . ? C5 N2 C6 C7 177.1(2) . . . . ? C12 C7 C6 O1 45.8(4) . . . . ? C8 C7 C6 O1 -131.9(3) . . . . ? C12 C7 C6 N2 -132.4(3) . . . . ? C8 C7 C6 N2 49.9(4) . . . . ? C14 N3 C13 O2 -3.9(5) . . . . ? C14 N3 C13 C9 174.3(2) . . . . ? C10 C9 C13 O2 -15.6(4) . . . . ? C8 C9 C13 O2 161.6(3) . . . . ? C10 C9 C13 N3 166.1(3) . . . . ? C8 C9 C13 N3 -16.7(4) . . . . ? C8 C7 C12 C11 -1.6(5) . . . . ? C6 C7 C12 C11 -179.3(3) . . . . ? C8 C9 C10 C11 -1.6(5) . . . . ? C13 C9 C10 C11 175.8(3) . . . . ? C21 C20 C22 C21 -0.6(6) . . . 3_776 ? C19 C20 C22 C21 179.6(3) . . . 3_776 ? C1 N1 C4 C5 -0.3(4) . . . . ? Zn1 N1 C4 C5 173.68(18) . . . . ? C3 C5 C4 N1 2.0(4) . . . . ? N2 C5 C4 N1 -179.2(2) . . . . ? C9 C10 C11 C12 -0.2(5) . . . . ? C7 C12 C11 C10 1.8(5) . . . . ? C22 C20 C21 C22 0.6(6) . . . 3_776 ? C19 C20 C21 C22 -179.6(3) . . . 3_776 ? C26 C24 C25 C26 -0.2(4) . . . 3_666 ? C23 C24 C25 C26 178.0(2) . . . 3_666 ? C17 C16 C15 C14 0.9(5) . . . . ? C18 C14 C15 C16 -1.7(4) . . . . ? N3 C14 C15 C16 178.5(3) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.364 _refine_diff_density_min -0.331 _refine_diff_density_rms 0.052