# Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2002 data_ZnL _database_code_CSD 194457 _journal_coden_Cambridge 440 loop_ _publ_author_name 'Wen-xia, Tang' 'J. Huang' 'S.-A. Li' 'D.-F. Li' 'D.-X. Yang' _publ_contact_author_name ' Prof Wen-Xia Tang' _publ_contact_author_address ; Coordination Chemistry Institute, Nanjing University Nanjing 210093 CHINA ; _publ_contact_author_email ' wxtang@netra.nju.edu.cn' _publ_contact_author_fax ' 86-25-3314502' _publ_contact_author_phone ' 86-25-3595706' _publ_requested_journal 'New Journal of Chemistry' _publ_section_title ; Carboxyester Hydrolysis Promoted by Dizinc(II) Macrocyclic Polyamine Complexes with Hydroxyethyl Pendants: A Model Study for Role of the Serine Alkoxide Nucleophile in Zinc Enzymes ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C32 H56 Cl2 N6 O16 Zn2' _chemical_formula_weight 982.47 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' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Zn' 'Zn' 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.7320(17) _cell_length_b 9.807(2) _cell_length_c 12.723(3) _cell_angle_alpha 75.09(3) _cell_angle_beta 78.35(3) _cell_angle_gamma 86.02(3) _cell_volume 1031.0(4) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 25 _cell_measurement_theta_min 11.0 _cell_measurement_theta_max 13.0 _exptl_crystal_description Block _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.3 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.582 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 512 _exptl_absorpt_coefficient_mu 1.369 _exptl_absorpt_correction_type 'empirical' _exptl_absorpt_correction_T_min 0.529 _exptl_absorpt_correction_T_max 0.653 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 CAD4 _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count 200 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0.0 _diffrn_reflns_number 3873 _diffrn_reflns_av_R_equivalents 0.0259 _diffrn_reflns_av_sigmaI/netI 0.0570 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 2.15 _diffrn_reflns_theta_max 24.97 _reflns_number_total 3613 _reflns_number_gt 2639 _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 '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^)+(0.0385P)^2^+0.2486P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3613 _refine_ls_number_parameters 374 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0679 _refine_ls_R_factor_gt 0.0334 _refine_ls_wR_factor_ref 0.0850 _refine_ls_wR_factor_gt 0.0749 _refine_ls_goodness_of_fit_ref 1.027 _refine_ls_restrained_S_all 1.027 _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 0.12136(4) 0.76601(4) 0.31525(3) 0.02573(13) Uani 1 1 d . . . N1 N 0.3562(3) 0.6727(3) 0.2617(2) 0.0322(7) Uani 1 1 d . . . N2 N 0.0477(3) 0.5721(3) 0.3069(2) 0.0263(6) Uani 1 1 d . . . H2 H 0.045(4) 0.522(3) 0.373(3) 0.028(9) Uiso 1 1 d . . . N3 N 0.1881(3) 0.9120(3) 0.1609(2) 0.0279(6) Uani 1 1 d . . . H3 H 0.154(4) 0.887(3) 0.117(3) 0.020(9) Uiso 1 1 d . . . O1 O 0.2386(4) 0.7673(4) 0.4407(3) 0.0574(9) Uani 1 1 d . . . H1 H 0.202(5) 0.787(5) 0.492(4) 0.051(14) Uiso 1 1 d . . . O2 O -0.0531(3) 0.8743(2) 0.38935(18) 0.0336(5) Uani 1 1 d . . . O3 O -0.1192(3) 0.6650(3) 0.5010(2) 0.0529(7) Uani 1 1 d . . . C1 C 0.3685(5) 0.6732(5) 0.4516(3) 0.0459(10) Uani 1 1 d . . . H1A H 0.340(5) 0.584(4) 0.480(3) 0.051(13) Uiso 1 1 d . . . H1B H 0.432(5) 0.703(4) 0.499(3) 0.053(11) Uiso 1 1 d . . . C2 C 0.4597(4) 0.6871(5) 0.3359(3) 0.0453(10) Uani 1 1 d . . . H2A H 0.511(4) 0.779(4) 0.304(3) 0.029(9) Uiso 1 1 d . . . H2B H 0.544(4) 0.617(4) 0.328(3) 0.042(10) Uiso 1 1 d . . . C3 C 0.3286(5) 0.5232(4) 0.2690(3) 0.0407(9) Uani 1 1 d . . . H3A H 0.412(4) 0.489(3) 0.226(3) 0.033(9) Uiso 1 1 d . . . H3B H 0.329(4) 0.475(3) 0.344(3) 0.030(9) Uiso 1 1 d . . . C4 C 0.1742(4) 0.5078(4) 0.2382(3) 0.0385(9) Uani 1 1 d . . . H4A H 0.172(4) 0.558(3) 0.159(3) 0.032(9) Uiso 1 1 d . . . H4B H 0.155(4) 0.410(4) 0.245(3) 0.043(10) Uiso 1 1 d . . . C5 C 0.4135(5) 0.7506(5) 0.1454(3) 0.0432(10) Uani 1 1 d . . . H5A H 0.369(4) 0.709(4) 0.097(3) 0.051(12) Uiso 1 1 d . . . H5B H 0.522(5) 0.747(4) 0.126(3) 0.045(11) Uiso 1 1 d . . . C6 C 0.3608(4) 0.9038(4) 0.1283(3) 0.0421(10) Uani 1 1 d . . . H6A H 0.387(4) 0.943(4) 0.054(3) 0.054(12) Uiso 1 1 d . . . H6B H 0.403(4) 0.954(4) 0.177(3) 0.046(11) Uiso 1 1 d . . . C7 C -0.1096(4) 0.5618(4) 0.2816(3) 0.0325(8) Uani 1 1 d . . . H7A H -0.116(4) 0.466(4) 0.278(3) 0.031(9) Uiso 1 1 d . . . H7B H -0.186(5) 0.590(4) 0.341(3) 0.052(11) Uiso 1 1 d . . . C8 C -0.1293(4) 0.6594(3) 0.1716(3) 0.0271(7) Uani 1 1 d . . . C9 C -0.1268(5) 0.6089(4) 0.0796(3) 0.0376(9) Uani 1 1 d . . . H9 H -0.117(4) 0.512(4) 0.088(3) 0.036(9) Uiso 1 1 d . . . C10 C -0.1344(5) 0.7004(4) -0.0214(3) 0.0386(9) Uani 1 1 d . . . H10 H -0.122(4) 0.666(4) -0.083(3) 0.045(11) Uiso 1 1 d . . . C11 C -0.1446(4) 0.8462(3) -0.0353(2) 0.0275(7) Uani 1 1 d . . . C12 C -0.1577(4) 0.8951(3) 0.0583(3) 0.0288(7) Uani 1 1 d . . . H12 H -0.174(4) 0.992(3) 0.055(3) 0.030(9) Uiso 1 1 d . . . C13 C -0.1519(4) 0.8039(3) 0.1603(3) 0.0269(7) Uani 1 1 d . . . H13 H -0.154(4) 0.836(3) 0.220(3) 0.023(8) Uiso 1 1 d . . . C14 C 0.1280(5) 1.0588(4) 0.1512(3) 0.0342(8) Uani 1 1 d . . . H14A H 0.180(4) 1.102(4) 0.193(3) 0.042(10) Uiso 1 1 d . . . H14B H 0.011(4) 1.053(4) 0.185(3) 0.041(10) Uiso 1 1 d . . . C15 C -0.1404(4) 0.7936(4) 0.4731(3) 0.0379(9) Uani 1 1 d . . . C16 C -0.2706(7) 0.8662(6) 0.5369(5) 0.0712(17) Uani 1 1 d . . . H16A H -0.345(7) 0.932(7) 0.482(5) 0.13(2) Uiso 1 1 d . . . H16B H -0.326(6) 0.814(5) 0.585(4) 0.068(15) Uiso 1 1 d . . . H16C H -0.241(6) 0.939(6) 0.558(4) 0.10(2) Uiso 1 1 d . . . Cl1 Cl 0.37583(12) 0.78758(11) 0.81960(9) 0.0517(3) Uani 1 1 d . . . O4 O 0.2596(5) 0.7630(4) 0.9189(3) 0.0950(12) Uani 1 1 d . . . O5 O 0.3649(5) 0.9335(3) 0.7618(3) 0.0944(12) Uani 1 1 d . . . O6 O 0.3480(4) 0.7024(3) 0.7504(3) 0.0763(10) Uani 1 1 d . . . O7 O 0.5248(4) 0.7575(4) 0.8449(3) 0.0949(12) Uani 1 1 d . . . O1W O 0.1066(4) 0.8297(4) 0.6290(2) 0.0518(8) Uani 1 1 d . . . H1WA H 0.101(5) 0.921(5) 0.619(4) 0.069(15) Uiso 1 1 d . . . H1WB H 0.174(5) 0.810(5) 0.666(4) 0.067(17) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.0273(2) 0.0237(2) 0.0238(2) -0.00331(14) -0.00277(15) -0.00089(15) N1 0.0254(15) 0.0365(17) 0.0276(15) 0.0021(12) -0.0024(12) 0.0015(12) N2 0.0289(15) 0.0230(14) 0.0240(15) -0.0001(12) -0.0059(12) -0.0006(12) N3 0.0297(16) 0.0295(15) 0.0227(15) -0.0011(12) -0.0066(12) -0.0046(12) O1 0.0552(19) 0.085(2) 0.0466(19) -0.0384(17) -0.0254(16) 0.0264(16) O2 0.0362(14) 0.0314(13) 0.0274(12) -0.0042(10) 0.0023(10) 0.0030(11) O3 0.076(2) 0.0320(15) 0.0391(15) -0.0062(12) 0.0111(14) 0.0017(14) C1 0.041(2) 0.061(3) 0.040(2) -0.012(2) -0.0190(19) 0.004(2) C2 0.029(2) 0.059(3) 0.042(2) 0.001(2) -0.0094(17) -0.004(2) C3 0.037(2) 0.044(2) 0.037(2) -0.0126(18) -0.0018(18) 0.0165(18) C4 0.048(2) 0.030(2) 0.038(2) -0.0135(17) -0.0073(18) 0.0084(18) C5 0.026(2) 0.059(3) 0.030(2) 0.0054(18) 0.0062(16) 0.0038(19) C6 0.032(2) 0.047(2) 0.034(2) 0.0119(18) -0.0009(17) -0.0092(18) C7 0.032(2) 0.030(2) 0.034(2) -0.0021(16) -0.0074(16) -0.0088(16) C8 0.0250(17) 0.0251(17) 0.0287(17) -0.0016(14) -0.0042(14) -0.0058(14) C9 0.058(2) 0.0191(18) 0.038(2) -0.0048(15) -0.0171(18) -0.0014(17) C10 0.064(3) 0.0285(19) 0.0272(19) -0.0112(15) -0.0122(18) 0.0005(18) C11 0.0308(18) 0.0283(17) 0.0234(16) -0.0046(14) -0.0057(14) -0.0053(14) C12 0.0338(19) 0.0216(18) 0.0295(18) -0.0048(14) -0.0033(15) -0.0034(14) C13 0.0267(18) 0.0318(19) 0.0237(17) -0.0081(15) -0.0052(14) -0.0045(14) C14 0.048(2) 0.0270(19) 0.0266(18) -0.0037(15) -0.0075(17) -0.0030(17) C15 0.042(2) 0.038(2) 0.032(2) -0.0131(16) -0.0008(17) 0.0020(17) C16 0.070(4) 0.050(3) 0.072(4) -0.017(3) 0.038(3) -0.007(3) Cl1 0.0493(6) 0.0494(6) 0.0660(7) -0.0289(5) -0.0178(5) 0.0091(5) O4 0.093(3) 0.099(3) 0.087(3) -0.032(2) 0.012(2) -0.006(2) O5 0.137(4) 0.047(2) 0.096(3) -0.0152(19) -0.024(3) 0.014(2) O6 0.080(2) 0.073(2) 0.104(3) -0.056(2) -0.046(2) 0.0173(18) O7 0.070(2) 0.106(3) 0.137(3) -0.059(3) -0.053(2) 0.020(2) O1W 0.070(2) 0.0442(19) 0.0475(17) -0.0175(14) -0.0211(16) 0.0053(16) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 O2 2.012(2) . ? Zn1 O1 2.066(3) . ? Zn1 N2 2.084(3) . ? Zn1 N3 2.110(3) . ? Zn1 N1 2.237(3) . ? N1 C2 1.469(5) . ? N1 C3 1.479(5) . ? N1 C5 1.482(4) . ? N2 C4 1.477(4) . ? N2 C7 1.488(4) . ? N2 H2 0.85(3) . ? N3 C14 1.481(4) . ? N3 C6 1.482(5) . ? N3 H3 0.78(3) . ? O1 C1 1.418(5) . ? O1 H1 0.73(4) . ? O2 C15 1.290(4) . ? O3 C15 1.231(4) . ? C1 C2 1.502(6) . ? C1 H1A 0.89(4) . ? C1 H1B 1.01(4) . ? C2 H2A 0.98(3) . ? C2 H2B 0.98(4) . ? C3 C4 1.506(5) . ? C3 H3A 0.92(3) . ? C3 H3B 0.95(3) . ? C4 H4A 1.00(3) . ? C4 H4B 0.96(4) . ? C5 C6 1.515(6) . ? C5 H5A 0.97(4) . ? C5 H5B 0.93(4) . ? C6 H6A 0.91(4) . ? C6 H6B 1.02(4) . ? C7 C8 1.513(4) . ? C7 H7A 0.96(3) . ? C7 H7B 0.98(4) . ? C8 C9 1.380(5) . ? C8 C13 1.391(4) . ? C9 C10 1.376(5) . ? C9 H9 0.93(3) . ? C10 C11 1.393(4) . ? C10 H10 0.91(4) . ? C11 C12 1.376(4) . ? C11 C14 1.513(4) 2_575 ? C12 C13 1.381(4) . ? C12 H12 0.94(3) . ? C13 H13 0.90(3) . ? C14 C11 1.513(4) 2_575 ? C14 H14A 0.95(4) . ? C14 H14B 1.02(4) . ? C15 C16 1.507(6) . ? C16 H16A 1.10(7) . ? C16 H16B 0.79(5) . ? C16 H16C 0.90(5) . ? Cl1 O7 1.396(3) . ? Cl1 O6 1.423(3) . ? Cl1 O4 1.430(4) . ? Cl1 O5 1.438(3) . ? O1W H1WA 0.87(5) . ? O1W H1WB 0.81(5) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O2 Zn1 O1 87.58(11) . . ? O2 Zn1 N2 111.91(10) . . ? O1 Zn1 N2 117.65(12) . . ? O2 Zn1 N3 100.91(10) . . ? O1 Zn1 N3 118.13(13) . . ? N2 Zn1 N3 115.09(12) . . ? O2 Zn1 N1 162.77(10) . . ? O1 Zn1 N1 76.48(11) . . ? N2 Zn1 N1 81.80(11) . . ? N3 Zn1 N1 81.37(11) . . ? C2 N1 C3 112.0(3) . . ? C2 N1 C5 112.3(3) . . ? C3 N1 C5 110.9(3) . . ? C2 N1 Zn1 108.9(2) . . ? C3 N1 Zn1 105.7(2) . . ? C5 N1 Zn1 106.6(2) . . ? C4 N2 C7 113.4(3) . . ? C4 N2 Zn1 108.9(2) . . ? C7 N2 Zn1 119.5(2) . . ? C4 N2 H2 105(2) . . ? C7 N2 H2 106(2) . . ? Zn1 N2 H2 102(2) . . ? C14 N3 C6 112.7(3) . . ? C14 N3 Zn1 117.1(2) . . ? C6 N3 Zn1 108.0(2) . . ? C14 N3 H3 104(2) . . ? C6 N3 H3 107(2) . . ? Zn1 N3 H3 108(2) . . ? C1 O1 Zn1 116.8(3) . . ? C1 O1 H1 114(3) . . ? Zn1 O1 H1 124(4) . . ? C15 O2 Zn1 112.2(2) . . ? O1 C1 C2 105.6(3) . . ? O1 C1 H1A 112(3) . . ? C2 C1 H1A 109(3) . . ? O1 C1 H1B 109(2) . . ? C2 C1 H1B 111(2) . . ? H1A C1 H1B 110(3) . . ? N1 C2 C1 110.4(3) . . ? N1 C2 H2A 106.7(18) . . ? C1 C2 H2A 113.2(19) . . ? N1 C2 H2B 105(2) . . ? C1 C2 H2B 116(2) . . ? H2A C2 H2B 105(3) . . ? N1 C3 C4 110.7(3) . . ? N1 C3 H3A 109(2) . . ? C4 C3 H3A 113(2) . . ? N1 C3 H3B 105.3(19) . . ? C4 C3 H3B 111(2) . . ? H3A C3 H3B 108(3) . . ? N2 C4 C3 109.9(3) . . ? N2 C4 H4A 106.3(19) . . ? C3 C4 H4A 112.2(19) . . ? N2 C4 H4B 112(2) . . ? C3 C4 H4B 111(2) . . ? H4A C4 H4B 106(3) . . ? N1 C5 C6 110.0(3) . . ? N1 C5 H5A 108(2) . . ? C6 C5 H5A 109(2) . . ? N1 C5 H5B 112(2) . . ? C6 C5 H5B 108(2) . . ? H5A C5 H5B 109(3) . . ? N3 C6 C5 109.5(3) . . ? N3 C6 H6A 108(2) . . ? C5 C6 H6A 106(2) . . ? N3 C6 H6B 106(2) . . ? C5 C6 H6B 113(2) . . ? H6A C6 H6B 115(3) . . ? N2 C7 C8 112.3(3) . . ? N2 C7 H7A 105.3(19) . . ? C8 C7 H7A 108.9(19) . . ? N2 C7 H7B 106(2) . . ? C8 C7 H7B 109(2) . . ? H7A C7 H7B 115(3) . . ? C9 C8 C13 117.6(3) . . ? C9 C8 C7 121.6(3) . . ? C13 C8 C7 120.8(3) . . ? C10 C9 C8 120.5(3) . . ? C10 C9 H9 122(2) . . ? C8 C9 H9 117(2) . . ? C9 C10 C11 122.0(3) . . ? C9 C10 H10 119(2) . . ? C11 C10 H10 118(2) . . ? C12 C11 C10 117.0(3) . . ? C12 C11 C14 123.7(3) . 2_575 ? C10 C11 C14 119.1(3) . 2_575 ? C11 C12 C13 121.2(3) . . ? C11 C12 H12 121(2) . . ? C13 C12 H12 118(2) . . ? C12 C13 C8 121.2(3) . . ? C12 C13 H13 121.2(19) . . ? C8 C13 H13 117.3(19) . . ? N3 C14 C11 116.6(3) . 2_575 ? N3 C14 H14A 109(2) . . ? C11 C14 H14A 108(2) 2_575 . ? N3 C14 H14B 106.9(19) . . ? C11 C14 H14B 107.6(19) 2_575 . ? H14A C14 H14B 109(3) . . ? O3 C15 O2 122.7(3) . . ? O3 C15 C16 121.3(4) . . ? O2 C15 C16 116.0(4) . . ? C15 C16 H16A 111(3) . . ? C15 C16 H16B 114(3) . . ? H16A C16 H16B 108(5) . . ? C15 C16 H16C 115(4) . . ? H16A C16 H16C 94(4) . . ? H16B C16 H16C 113(5) . . ? O7 Cl1 O6 109.8(2) . . ? O7 Cl1 O4 110.3(3) . . ? O6 Cl1 O4 110.1(2) . . ? O7 Cl1 O5 109.7(3) . . ? O6 Cl1 O5 108.7(2) . . ? O4 Cl1 O5 108.1(2) . . ? H1WA O1W H1WB 101(4) . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 24.97 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.352 _refine_diff_density_min -0.269 _refine_diff_density_rms 0.070