# 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_shelxl _database_code_CSD 191361 loop_ _publ_author_name 'Wei-Yin Sun' 'Bao-Li Fei' 'Taka-aki Okamura' 'Norikazu Ueyama' 'Wei Zhao' 'Hui-Fang Zhu' _publ_contact_author_name 'Wei-Yin Sun' _publ_contact_author_address ; Department of Chemistry Coordination Chemistry Institute State Key Laboratory of Coordination Nanjing University Nanjing 210093 CHINA ; _publ_contact_author_email SWEIYIN@YAHOO.COM _audit_creation_date 'Mon Jun 11 14:50:57 2001' _audit_creation_method SHELXL-97 _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (2000). teXsan. Single Crystal Structure Analysis Software. Version 1.11. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. ; _chemical_name_systematic ; [Zn(bimb)(OAc)2]6H2O ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C24 H36 N4 O10 Zn ' _chemical_formula_sum 'C24 H36 N4 O10 Zn' _chemical_formula_weight 605.94 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 orthorhombic _symmetry_space_group_name_H-M 'C 2 2 21 ' _symmetry_Int_Tables_number 20 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, -z' '-x, -y, z+1/2' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, -z' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' _cell_length_a 17.6000(8) _cell_length_b 23.0061(11) _cell_length_c 14.9033(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 6034.5(5) _cell_formula_units_Z 8 _cell_measurement_temperature 200 _cell_measurement_reflns_used 28497 _cell_measurement_theta_min 2.0 _cell_measurement_theta_max 27.5 _exptl_crystal_description 'needle' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.250 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.050 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.334 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2544 _exptl_absorpt_coefficient_mu 0.870 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.775 _exptl_absorpt_correction_T_max 0.957 _exptl_absorpt_process_details '(Higashi, 1995)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 200 _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 6893 _diffrn_reflns_av_R_equivalents 0.071 _diffrn_reflns_av_sigmaI/netI 0.3781 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.24 _diffrn_reflns_theta_max 27.48 _reflns_number_total 6893 _reflns_number_gt 1744 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SIR92 (Altomare, 1994)' _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^)+(0.0068P)^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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.083(18) _refine_ls_number_reflns 6893 _refine_ls_number_parameters 353 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1610 _refine_ls_R_factor_gt 0.0429 _refine_ls_wR_factor_ref 0.0568 _refine_ls_wR_factor_gt 0.0484 _refine_ls_goodness_of_fit_ref 0.548 _refine_ls_restrained_S_all 0.548 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn -0.32142(4) -0.79559(3) -1.06586(4) 0.0614(2) Uani 1 1 d . . . O1 O -0.0815(3) -0.7666(2) -1.2576(3) 0.128(2) Uani 1 1 d . . . O2 O -0.2848(4) -0.9346(3) -0.9056(7) 0.321(6) Uani 1 1 d . . . O3 O -0.3607(6) -0.9678(2) -1.1076(7) 0.355(6) Uani 1 1 d . . . O4 O -0.3264(4) -0.8550(4) -0.7623(4) 0.293(5) Uani 1 1 d . . . O5 O -0.5795(3) -1.03589(18) -0.9240(3) 0.1183(17) Uani 1 1 d . . . O6 O -0.5818(4) -0.9739(3) -0.7674(3) 0.190(3) Uani 1 1 d . . . O31 O -0.2568(2) -0.86516(16) -1.0535(3) 0.0757(14) Uani 1 1 d . . . O32 O -0.1783(3) -0.81083(19) -1.1360(3) 0.0963(16) Uani 1 1 d . . . O41 O -0.3986(4) -0.8108(3) -0.9712(6) 0.069(3) Uiso 0.646(8) 1 d P . . O41B O -0.4172(7) -0.8154(5) -1.0200(8) 0.055(4) Uiso 0.354(8) 1 d P . . O42 O -0.4589(4) -0.8831(3) -1.0535(6) 0.113(3) Uiso 0.646(8) 1 d P . . O42B O -0.3698(8) -0.8095(5) -0.8764(9) 0.097(6) Uiso 0.354(8) 1 d P . . N11 N -0.3689(3) -0.7556(3) -1.3275(4) 0.0673(17) Uani 1 1 d . . . N12 N -0.3539(3) -0.7861(3) -1.1937(3) 0.0647(17) Uani 1 1 d . . . N21 N -0.2583(3) -0.6519(2) -0.9214(4) 0.0613(15) Uani 1 1 d . . . N22 N -0.2813(3) -0.72081(18) -1.0157(3) 0.0599(15) Uani 1 1 d . . . C11 C -0.5287(3) -0.5750(3) -1.3829(3) 0.0409(15) Uani 1 1 d . . . C12 C -0.4545(4) -0.5693(2) -1.3567(4) 0.0548(17) Uani 1 1 d . . . H1 H -0.4378 -0.5332 -1.3329 0.066 Uiso 1 1 calc R . . C13 C -0.4018(4) -0.6158(3) -1.3640(4) 0.070(2) Uani 1 1 d . . . H2 H -0.3514 -0.6110 -1.3426 0.084 Uiso 1 1 calc R . . C14 C -0.4234(4) -0.6682(3) -1.4023(4) 0.0627(19) Uani 1 1 d . . . C15 C -0.4979(4) -0.6743(2) -1.4272(4) 0.0724(19) Uani 1 1 d . . . H3 H -0.5147 -0.7101 -1.4519 0.087 Uiso 1 1 calc R . . C16 C -0.5483(3) -0.6298(3) -1.4172(4) 0.0621(18) Uani 1 1 d . . . H4 H -0.5996 -0.6363 -1.4345 0.075 Uiso 1 1 calc R . . C17 C -0.3658(3) -0.7182(2) -1.4061(4) 0.074(2) Uani 1 1 d . . . H5 H -0.3757 -0.7418 -1.4604 0.089 Uiso 1 1 calc R . . H6 H -0.3140 -0.7018 -1.4115 0.089 Uiso 1 1 calc R . . C21 C -0.5820(3) -0.5285(3) -1.3731(3) 0.0417(15) Uani 1 1 d . . . C22 C -0.5579(3) -0.4717(3) -1.3748(4) 0.0520(16) Uani 1 1 d . . . H7 H -0.5057 -0.4630 -1.3836 0.062 Uiso 1 1 calc R . . C23 C -0.6091(5) -0.4277(2) -1.3637(4) 0.060(2) Uani 1 1 d . . . H8 H -0.5914 -0.3887 -1.3639 0.072 Uiso 1 1 calc R . . C24 C -0.6821(4) -0.4376(3) -1.3528(3) 0.0518(16) Uani 1 1 d . . . C25 C -0.7069(3) -0.4943(3) -1.3515(4) 0.078(2) Uani 1 1 d . . . H9 H -0.7595 -0.5022 -1.3448 0.094 Uiso 1 1 calc R . . C26 C -0.6573(3) -0.5391(2) -1.3594(4) 0.0671(19) Uani 1 1 d . . . H10 H -0.6751 -0.5780 -1.3554 0.080 Uiso 1 1 calc R . . C27 C -0.7382(4) -0.3852(3) -1.3408(4) 0.085(2) Uani 1 1 d . . . H11 H -0.7896 -0.4003 -1.3275 0.102 Uiso 1 1 calc R . . H12 H -0.7216 -0.3614 -1.2890 0.102 Uiso 1 1 calc R . . C31 C -0.1941(4) -0.8561(3) -1.0998(4) 0.068(2) Uani 1 1 d . . . C32 C -0.1418(4) -0.9124(2) -1.1076(4) 0.124(3) Uani 1 1 d . . . H19 H -0.1068 -0.9078 -1.1582 0.149 Uiso 1 1 calc R . . H20 H -0.1738 -0.9466 -1.1173 0.149 Uiso 1 1 calc R . . H21 H -0.1127 -0.9172 -1.0520 0.149 Uiso 1 1 calc R . . C41 C -0.4491(7) -0.8497(7) -0.9861(10) 0.084(4) Uiso 0.646(8) 1 d P . . C41B C -0.4190(14) -0.8222(9) -0.927(2) 0.073(7) Uiso 0.354(8) 1 d P . . C42 C -0.4999(4) -0.8530(3) -0.9026(4) 0.117(3) Uani 1 1 d . . . H22 H -0.4681 -0.8521 -0.8485 0.141 Uiso 1 1 calc R . . H23 H -0.5292 -0.8892 -0.9038 0.141 Uiso 1 1 calc R . . H24 H -0.5347 -0.8198 -0.9020 0.141 Uiso 1 1 calc R . . C101 C -0.3368(4) -0.7461(3) -1.2490(5) 0.078(2) Uani 1 1 d . . . H13 H -0.3051 -0.7138 -1.2356 0.094 Uiso 1 1 calc R . . C102 C -0.4009(4) -0.8220(3) -1.2383(5) 0.078(2) Uani 1 1 d . . . H14 H -0.4236 -0.8560 -1.2141 0.094 Uiso 1 1 calc R . . C103 C -0.4106(4) -0.8028(4) -1.3206(5) 0.077(2) Uani 1 1 d . . . H15 H -0.4415 -0.8196 -1.3659 0.093 Uiso 1 1 calc R . . C201 C -0.2964(3) -0.6995(3) -0.9341(5) 0.0580(15) Uani 1 1 d . . . H16 H -0.3300 -0.7166 -0.8918 0.070 Uiso 1 1 calc R . . C202 C -0.2306(3) -0.6821(3) -1.0574(4) 0.0639(18) Uani 1 1 d . . . H17 H -0.2105 -0.6851 -1.1163 0.077 Uiso 1 1 calc R . . C203 C -0.2159(3) -0.6394(3) -0.9967(5) 0.0642(19) Uani 1 1 d . . . H18 H -0.1829 -0.6071 -1.0047 0.077 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 0.0625(4) 0.0627(4) 0.0589(4) 0.0039(5) 0.0016(5) 0.0227(5) O1 0.107(4) 0.188(6) 0.089(4) -0.020(4) 0.018(3) -0.039(4) O2 0.205(10) 0.275(9) 0.484(15) 0.181(11) -0.036(9) -0.034(6) O3 0.320(11) 0.132(6) 0.612(19) -0.032(10) 0.068(13) -0.032(7) O4 0.148(7) 0.626(15) 0.105(4) -0.165(7) -0.011(6) -0.041(10) O5 0.110(4) 0.131(4) 0.114(4) 0.007(4) 0.012(4) -0.017(3) O6 0.234(8) 0.240(7) 0.095(4) -0.003(5) -0.016(5) -0.061(6) O31 0.077(3) 0.067(3) 0.084(3) -0.004(3) -0.005(3) 0.025(3) O32 0.072(3) 0.107(4) 0.110(3) -0.002(3) 0.017(3) 0.016(4) N11 0.065(4) 0.069(5) 0.068(5) 0.026(4) 0.017(4) 0.024(3) N12 0.087(5) 0.066(5) 0.041(3) -0.003(3) 0.003(3) 0.031(4) N21 0.048(4) 0.079(4) 0.057(4) 0.013(4) -0.007(3) 0.033(3) N22 0.058(4) 0.056(4) 0.066(3) 0.018(3) 0.019(3) 0.019(3) C11 0.044(4) 0.044(4) 0.035(3) -0.003(3) -0.005(3) -0.007(4) C12 0.067(5) 0.042(4) 0.055(4) -0.009(3) 0.003(4) -0.003(4) C13 0.053(5) 0.102(6) 0.054(4) 0.000(4) -0.013(4) 0.008(5) C14 0.060(5) 0.079(5) 0.050(4) -0.004(4) 0.003(4) 0.028(4) C15 0.102(6) 0.058(5) 0.057(4) -0.020(4) -0.029(5) 0.002(4) C16 0.044(4) 0.052(4) 0.090(5) -0.002(4) -0.011(4) 0.006(4) C17 0.078(5) 0.068(5) 0.076(5) -0.012(4) 0.024(4) 0.034(4) C21 0.034(4) 0.038(4) 0.053(3) 0.011(3) 0.010(3) 0.002(3) C22 0.040(4) 0.042(4) 0.073(4) 0.006(4) 0.012(3) 0.007(4) C23 0.097(6) 0.026(4) 0.059(4) 0.016(3) 0.006(4) -0.001(4) C24 0.041(4) 0.064(5) 0.050(4) 0.013(3) 0.001(4) 0.012(4) C25 0.049(5) 0.089(5) 0.096(5) 0.035(5) 0.009(4) -0.002(5) C26 0.044(5) 0.046(4) 0.111(5) 0.013(4) -0.002(4) 0.015(4) C27 0.097(7) 0.095(6) 0.063(5) 0.007(4) 0.014(4) 0.014(5) C31 0.058(6) 0.103(6) 0.041(4) -0.022(4) -0.010(4) 0.011(5) C32 0.118(7) 0.138(6) 0.115(6) -0.029(5) -0.017(5) 0.114(5) C42 0.119(7) 0.138(7) 0.094(6) 0.005(5) 0.015(5) -0.046(6) C101 0.092(7) 0.085(6) 0.057(5) -0.003(4) -0.032(5) 0.029(5) C102 0.083(6) 0.105(7) 0.047(5) 0.002(5) 0.016(4) 0.003(5) C103 0.068(6) 0.102(7) 0.063(5) 0.000(5) -0.003(4) 0.005(5) C201 0.054(4) 0.051(4) 0.069(4) 0.005(5) 0.006(4) 0.013(4) C202 0.049(4) 0.075(5) 0.067(4) 0.024(5) 0.013(4) 0.023(3) C203 0.060(5) 0.052(4) 0.081(5) -0.010(4) -0.003(4) -0.002(4) _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 O41B 1.876(13) . ? Zn1 O31 1.972(4) . ? Zn1 O41 1.989(9) . ? Zn1 N12 2.001(4) . ? Zn1 N22 2.005(5) . ? O31 C31 1.318(7) . ? O32 C31 1.205(7) . ? O41 C41B 0.80(2) . ? O41 O41B 0.805(10) . ? O41 C41 1.282(18) . ? O41 O42B 1.501(15) . ? O41B C41 1.093(13) . ? O41B C41B 1.40(3) . ? O41B O42 1.791(15) . ? O42 C41 1.276(14) . ? O42B C41B 1.18(3) . ? N11 C103 1.314(7) . ? N11 C101 1.318(7) . ? N11 C17 1.455(6) . ? N12 C101 1.271(7) . ? N12 C102 1.345(7) . ? N21 C201 1.298(6) . ? N21 C203 1.378(7) . ? N21 C27 1.475(7) 3_445 ? N22 C201 1.338(7) . ? N22 C202 1.406(6) . ? C11 C12 1.369(7) . ? C11 C16 1.405(6) . ? C11 C21 1.430(7) . ? C12 C13 1.420(7) . ? C12 H1 0.9500 . ? C13 C14 1.387(7) . ? C13 H2 0.9500 . ? C14 C15 1.369(8) . ? C14 C17 1.534(7) . ? C15 C16 1.362(6) . ? C15 H3 0.9500 . ? C16 H4 0.9500 . ? C17 H5 0.9900 . ? C17 H6 0.9900 . ? C21 C26 1.363(6) . ? C21 C22 1.375(6) . ? C22 C23 1.365(7) . ? C22 H7 0.9500 . ? C23 C24 1.316(8) . ? C23 H8 0.9500 . ? C24 C25 1.375(7) . ? C24 C27 1.568(7) . ? C25 C26 1.356(7) . ? C25 H9 0.9500 . ? C26 H10 0.9500 . ? C27 N21 1.475(7) 3_444 ? C27 H11 0.9900 . ? C27 H12 0.9900 . ? C31 C32 1.592(8) . ? C32 H19 0.9800 . ? C32 H20 0.9800 . ? C32 H21 0.9800 . ? C41 C41B 1.21(2) . ? C41 C42 1.534(13) . ? C42 H22 0.9800 . ? C42 H23 0.9800 . ? C42 H24 0.9800 . ? C101 H13 0.9500 . ? C102 C103 1.314(7) . ? C102 H14 0.9500 . ? C103 H15 0.9500 . ? C201 H16 0.9500 . ? C202 C203 1.360(7) . ? C202 H17 0.9500 . ? C203 H18 0.9500 . ? 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 O41B Zn1 O31 106.7(4) . . ? O41B Zn1 O41 23.8(3) . . ? O31 Zn1 O41 100.7(3) . . ? O41B Zn1 N12 96.7(4) . . ? O31 Zn1 N12 110.0(2) . . ? O41 Zn1 N12 120.0(3) . . ? O41B Zn1 N22 112.9(4) . . ? O31 Zn1 N22 117.29(17) . . ? O41 Zn1 N22 97.3(3) . . ? N12 Zn1 N22 111.2(2) . . ? C31 O31 Zn1 107.8(4) . . ? C41B O41 O41B 122(3) . . ? C41B O41 C41 67(2) . . ? O41B O41 C41 57.9(11) . . ? C41B O41 O42B 51(2) . . ? O41B O41 O42B 172.0(17) . . ? C41 O41 O42B 114.2(12) . . ? C41B O41 Zn1 162(2) . . ? O41B O41 Zn1 70.2(13) . . ? C41 O41 Zn1 118.3(10) . . ? O42B O41 Zn1 115.7(8) . . ? O41 O41B C41 83.5(16) . . ? O41 O41B C41B 29.1(14) . . ? C41 O41B C41B 56.5(10) . . ? O41 O41B O42 122.3(15) . . ? C41 O41B O42 44.8(10) . . ? C41B O41B O42 99.8(12) . . ? O41 O41B Zn1 86.0(14) . . ? C41 O41B Zn1 143.7(11) . . ? C41B O41B Zn1 114.1(14) . . ? O42 O41B Zn1 118.5(6) . . ? C41 O42 O41B 37.2(7) . . ? C41B O42B O41 32.0(12) . . ? C103 N11 C101 107.8(6) . . ? C103 N11 C17 124.9(8) . . ? C101 N11 C17 127.0(7) . . ? C101 N12 C102 105.6(5) . . ? C101 N12 Zn1 128.9(6) . . ? C102 N12 Zn1 125.4(6) . . ? C201 N21 C203 109.7(6) . . ? C201 N21 C27 125.8(7) . 3_445 ? C203 N21 C27 124.4(6) . 3_445 ? C201 N22 C202 107.2(5) . . ? C201 N22 Zn1 125.7(5) . . ? C202 N22 Zn1 127.1(5) . . ? C12 C11 C16 115.1(5) . . ? C12 C11 C21 121.8(6) . . ? C16 C11 C21 123.2(6) . . ? C11 C12 C13 122.0(6) . . ? C11 C12 H1 119.0 . . ? C13 C12 H1 119.0 . . ? C14 C13 C12 120.5(6) . . ? C14 C13 H2 119.7 . . ? C12 C13 H2 119.7 . . ? C15 C14 C13 117.5(6) . . ? C15 C14 C17 123.1(7) . . ? C13 C14 C17 119.0(7) . . ? C16 C15 C14 121.2(6) . . ? C16 C15 H3 119.4 . . ? C14 C15 H3 119.4 . . ? C15 C16 C11 123.7(6) . . ? C15 C16 H4 118.2 . . ? C11 C16 H4 118.2 . . ? N11 C17 C14 112.8(5) . . ? N11 C17 H5 109.0 . . ? C14 C17 H5 109.0 . . ? N11 C17 H6 109.0 . . ? C14 C17 H6 109.0 . . ? H5 C17 H6 107.8 . . ? C26 C21 C22 118.3(6) . . ? C26 C21 C11 121.3(6) . . ? C22 C21 C11 120.4(6) . . ? C23 C22 C21 119.9(6) . . ? C23 C22 H7 120.0 . . ? C21 C22 H7 120.0 . . ? C24 C23 C22 122.1(6) . . ? C24 C23 H8 119.0 . . ? C22 C23 H8 119.0 . . ? C23 C24 C25 118.4(6) . . ? C23 C24 C27 119.7(6) . . ? C25 C24 C27 121.9(7) . . ? C26 C25 C24 121.2(6) . . ? C26 C25 H9 119.4 . . ? C24 C25 H9 119.4 . . ? C25 C26 C21 120.1(6) . . ? C25 C26 H10 120.0 . . ? C21 C26 H10 120.0 . . ? N21 C27 C24 112.2(5) 3_444 . ? N21 C27 H11 109.2 3_444 . ? C24 C27 H11 109.2 . . ? N21 C27 H12 109.2 3_444 . ? C24 C27 H12 109.2 . . ? H11 C27 H12 107.9 . . ? O32 C31 O31 124.3(8) . . ? O32 C31 C32 122.4(7) . . ? O31 C31 C32 113.2(6) . . ? C31 C32 H19 109.5 . . ? C31 C32 H20 109.5 . . ? H19 C32 H20 109.5 . . ? C31 C32 H21 109.5 . . ? H19 C32 H21 109.5 . . ? H20 C32 H21 109.5 . . ? O41B C41 C41B 74.8(18) . . ? O41B C41 O42 98.0(14) . . ? C41B C41 O42 161.8(17) . . ? O41B C41 O41 38.6(8) . . ? C41B C41 O41 37.3(12) . . ? O42 C41 O41 130.5(14) . . ? O41B C41 C42 135.2(16) . . ? C41B C41 C42 71.7(15) . . ? O42 C41 C42 122.1(12) . . ? O41 C41 C42 107.3(12) . . ? O41 C41B O42B 97(3) . . ? O41 C41B C41 76(3) . . ? O42B C41B C41 156(2) . . ? O41 C41B O41B 29.3(16) . . ? O42B C41B O41B 126(2) . . ? C41 C41B O41B 48.8(13) . . ? C41 C42 H22 109.5 . . ? C41 C42 H23 109.5 . . ? H22 C42 H23 109.5 . . ? C41 C42 H24 109.5 . . ? H22 C42 H24 109.5 . . ? H23 C42 H24 109.5 . . ? N12 C101 N11 110.8(7) . . ? N12 C101 H13 124.6 . . ? N11 C101 H13 124.6 . . ? C103 C102 N12 109.5(7) . . ? C103 C102 H14 125.2 . . ? N12 C102 H14 125.2 . . ? N11 C103 C102 106.2(7) . . ? N11 C103 H15 126.9 . . ? C102 C103 H15 126.9 . . ? N21 C201 N22 109.8(6) . . ? N21 C201 H16 125.1 . . ? N22 C201 H16 125.1 . . ? C203 C202 N22 106.5(6) . . ? C203 C202 H17 126.7 . . ? N22 C202 H17 126.7 . . ? C202 C203 N21 106.7(6) . . ? C202 C203 H18 126.6 . . ? N21 C203 H18 126.6 . . ? 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 O41B Zn1 O31 C31 168.6(5) . . . . ? O41 Zn1 O31 C31 -167.6(4) . . . . ? N12 Zn1 O31 C31 64.8(4) . . . . ? N22 Zn1 O31 C31 -63.6(4) . . . . ? O41B Zn1 O41 C41B 135(8) . . . . ? O31 Zn1 O41 C41B 28(8) . . . . ? N12 Zn1 O41 C41B 148(8) . . . . ? N22 Zn1 O41 C41B -92(8) . . . . ? O31 Zn1 O41 O41B -107.2(11) . . . . ? N12 Zn1 O41 O41B 13.4(12) . . . . ? N22 Zn1 O41 O41B 133.1(11) . . . . ? O41B Zn1 O41 C41 33.3(10) . . . . ? O31 Zn1 O41 C41 -73.9(9) . . . . ? N12 Zn1 O41 C41 46.7(9) . . . . ? N22 Zn1 O41 C41 166.4(8) . . . . ? O41B Zn1 O41 O42B 174.2(16) . . . . ? O31 Zn1 O41 O42B 67.0(8) . . . . ? N12 Zn1 O41 O42B -172.4(7) . . . . ? N22 Zn1 O41 O42B -52.7(8) . . . . ? C41B O41 O41B C41 -20(3) . . . . ? O42B O41 O41B C41 6(11) . . . . ? Zn1 O41 O41B C41 145.2(10) . . . . ? C41 O41 O41B C41B 20(3) . . . . ? O42B O41 O41B C41B 27(10) . . . . ? Zn1 O41 O41B C41B 165(2) . . . . ? C41B O41 O41B O42 -44(3) . . . . ? C41 O41 O41B O42 -23.7(10) . . . . ? O42B O41 O41B O42 -18(12) . . . . ? Zn1 O41 O41B O42 121.5(13) . . . . ? C41B O41 O41B Zn1 -165(2) . . . . ? C41 O41 O41B Zn1 -145.2(10) . . . . ? O42B O41 O41B Zn1 -139(11) . . . . ? O31 Zn1 O41B O41 78.5(11) . . . . ? N12 Zn1 O41B O41 -168.3(11) . . . . ? N22 Zn1 O41B O41 -51.8(12) . . . . ? O31 Zn1 O41B C41 5(3) . . . . ? O41 Zn1 O41B C41 -73(2) . . . . ? N12 Zn1 O41B C41 118(2) . . . . ? N22 Zn1 O41B C41 -125(2) . . . . ? O31 Zn1 O41B C41B 70.8(12) . . . . ? O41 Zn1 O41B C41B -7.7(13) . . . . ? N12 Zn1 O41B C41B -176.0(11) . . . . ? N22 Zn1 O41B C41B -59.5(11) . . . . ? O31 Zn1 O41B O42 -46.4(8) . . . . ? O41 Zn1 O41B O42 -124.8(15) . . . . ? N12 Zn1 O41B O42 66.9(7) . . . . ? N22 Zn1 O41B O42 -176.7(6) . . . . ? O41 O41B O42 C41 34.5(15) . . . . ? C41B O41B O42 C41 14.4(13) . . . . ? Zn1 O41B O42 C41 138.9(14) . . . . ? O41B O41 O42B C41B -29(10) . . . . ? C41 O41 O42B C41B -23(2) . . . . ? Zn1 O41 O42B C41B -166(2) . . . . ? O41B Zn1 N12 C101 135.7(6) . . . . ? O31 Zn1 N12 C101 -113.8(6) . . . . ? O41 Zn1 N12 C101 130.2(6) . . . . ? N22 Zn1 N12 C101 17.8(6) . . . . ? O41B Zn1 N12 C102 -43.2(6) . . . . ? O31 Zn1 N12 C102 67.3(5) . . . . ? O41 Zn1 N12 C102 -48.6(6) . . . . ? N22 Zn1 N12 C102 -161.0(5) . . . . ? O41B Zn1 N22 C201 29.9(6) . . . . ? O31 Zn1 N22 C201 -94.8(5) . . . . ? O41 Zn1 N22 C201 11.2(5) . . . . ? N12 Zn1 N22 C201 137.3(4) . . . . ? O41B Zn1 N22 C202 -152.3(5) . . . . ? O31 Zn1 N22 C202 83.0(4) . . . . ? O41 Zn1 N22 C202 -171.0(5) . . . . ? N12 Zn1 N22 C202 -44.8(5) . . . . ? C16 C11 C12 C13 0.0(8) . . . . ? C21 C11 C12 C13 178.3(5) . . . . ? C11 C12 C13 C14 3.0(9) . . . . ? C12 C13 C14 C15 -3.8(9) . . . . ? C12 C13 C14 C17 -177.9(5) . . . . ? C13 C14 C15 C16 1.9(10) . . . . ? C17 C14 C15 C16 175.7(6) . . . . ? C14 C15 C16 C11 1.2(11) . . . . ? C12 C11 C16 C15 -2.1(9) . . . . ? C21 C11 C16 C15 179.7(6) . . . . ? C103 N11 C17 C14 91.8(8) . . . . ? C101 N11 C17 C14 -81.7(8) . . . . ? C15 C14 C17 N11 -83.4(8) . . . . ? C13 C14 C17 N11 90.4(7) . . . . ? C12 C11 C21 C26 -149.8(6) . . . . ? C16 C11 C21 C26 28.3(9) . . . . ? C12 C11 C21 C22 28.2(8) . . . . ? C16 C11 C21 C22 -153.6(6) . . . . ? C26 C21 C22 C23 -0.6(8) . . . . ? C11 C21 C22 C23 -178.7(5) . . . . ? C21 C22 C23 C24 -1.2(9) . . . . ? C22 C23 C24 C25 0.9(9) . . . . ? C22 C23 C24 C27 -179.7(5) . . . . ? C23 C24 C25 C26 1.3(10) . . . . ? C27 C24 C25 C26 -178.1(6) . . . . ? C24 C25 C26 C21 -3.1(11) . . . . ? C22 C21 C26 C25 2.7(10) . . . . ? C11 C21 C26 C25 -179.2(6) . . . . ? C23 C24 C27 N21 64.4(8) . . . 3_444 ? C25 C24 C27 N21 -116.2(6) . . . 3_444 ? Zn1 O31 C31 O32 5.6(8) . . . . ? Zn1 O31 C31 C32 -171.6(4) . . . . ? O41 O41B C41 C41B 11.7(16) . . . . ? O42 O41B C41 C41B 162.9(15) . . . . ? Zn1 O41B C41 C41B 86(3) . . . . ? O41 O41B C41 O42 -151.2(12) . . . . ? C41B O41B C41 O42 -162.9(15) . . . . ? Zn1 O41B C41 O42 -77(2) . . . . ? C41B O41B C41 O41 -11.7(16) . . . . ? O42 O41B C41 O41 151.2(12) . . . . ? Zn1 O41B C41 O41 74(2) . . . . ? O41 O41B C41 C42 54(2) . . . . ? C41B O41B C41 C42 42.6(19) . . . . ? O42 O41B C41 C42 -155(2) . . . . ? Zn1 O41B C41 C42 128.4(16) . . . . ? O41B O42 C41 C41B -65(6) . . . . ? O41B O42 C41 O41 -23.3(10) . . . . ? O41B O42 C41 C42 159.1(18) . . . . ? C41B O41 C41 O41B 161(3) . . . . ? O42B O41 C41 O41B -179.1(16) . . . . ? Zn1 O41 C41 O41B -37.6(12) . . . . ? O41B O41 C41 C41B -161(3) . . . . ? O42B O41 C41 C41B 19.8(18) . . . . ? Zn1 O41 C41 C41B 161(2) . . . . ? C41B O41 C41 O42 -160(2) . . . . ? O41B O41 C41 O42 38.9(16) . . . . ? O42B O41 C41 O42 -140.1(14) . . . . ? Zn1 O41 C41 O42 1.3(18) . . . . ? C41B O41 C41 C42 18(2) . . . . ? O41B O41 C41 C42 -143.2(15) . . . . ? O42B O41 C41 C42 37.7(12) . . . . ? Zn1 O41 C41 C42 179.2(5) . . . . ? O41B O41 C41B O42B 175.5(16) . . . . ? C41 O41 C41B O42B 157(2) . . . . ? Zn1 O41 C41B O42B 47(8) . . . . ? O41B O41 C41B C41 19(2) . . . . ? O42B O41 C41B C41 -157(2) . . . . ? Zn1 O41 C41B C41 -110(8) . . . . ? C41 O41 C41B O41B -19(2) . . . . ? O42B O41 C41B O41B -175.5(16) . . . . ? Zn1 O41 C41B O41B -129(9) . . . . ? O41 O42B C41B C41 70(7) . . . . ? O41 O42B C41B O41B 2.7(10) . . . . ? O41B C41 C41B O41 -12.0(17) . . . . ? O42 C41 C41B O41 56(7) . . . . ? C42 C41 C41B O41 -161.9(19) . . . . ? O41B C41 C41B O42B -87(7) . . . . ? O42 C41 C41B O42B -18(12) . . . . ? O41 C41 C41B O42B -75(7) . . . . ? C42 C41 C41B O42B 123(7) . . . . ? O42 C41 C41B O41B 69(6) . . . . ? O41 C41 C41B O41B 12.0(17) . . . . ? C42 C41 C41B O41B -149.9(11) . . . . ? C41 O41B C41B O41 156(3) . . . . ? O42 O41B C41B O41 143(3) . . . . ? Zn1 O41B C41B O41 16(3) . . . . ? O41 O41B C41B O42B -6(2) . . . . ? C41 O41B C41B O42B 150(3) . . . . ? O42 O41B C41B O42B 138(2) . . . . ? Zn1 O41B C41B O42B 10(2) . . . . ? O41 O41B C41B C41 -156(3) . . . . ? O42 O41B C41B C41 -12.2(11) . . . . ? Zn1 O41B C41B C41 -139.7(13) . . . . ? C102 N12 C101 N11 -1.7(8) . . . . ? Zn1 N12 C101 N11 179.2(4) . . . . ? C103 N11 C101 N12 2.3(8) . . . . ? C17 N11 C101 N12 176.7(6) . . . . ? C101 N12 C102 C103 0.5(8) . . . . ? Zn1 N12 C102 C103 179.6(4) . . . . ? C101 N11 C103 C102 -1.9(8) . . . . ? C17 N11 C103 C102 -176.4(5) . . . . ? N12 C102 C103 N11 0.9(8) . . . . ? C203 N21 C201 N22 0.7(6) . . . . ? C27 N21 C201 N22 178.0(5) 3_445 . . . ? C202 N22 C201 N21 -1.4(6) . . . . ? Zn1 N22 C201 N21 176.8(3) . . . . ? C201 N22 C202 C203 1.6(6) . . . . ? Zn1 N22 C202 C203 -176.5(4) . . . . ? N22 C202 C203 N21 -1.2(6) . . . . ? C201 N21 C203 C202 0.4(7) . . . . ? C27 N21 C203 C202 -177.0(5) 3_445 . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.347 _refine_diff_density_min -0.247 _refine_diff_density_rms 0.077