# Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2010 data_global _journal_name_full 'New J.Chem.' _journal_coden_Cambridge 0440 _publ_contact_author_name 'Garcia-Deibe, Ana' _publ_contact_author_email ana.garcia.deibe@usc.es _publ_section_title ; Design of chiral homodinuclear complexes based on the coordinating behaviour of some symmetric ligands ; loop_ _publ_author_name A.Garcia-Deibe M.Fondo N.Ocampo J.Sanmartin E.Gomez-Forneas # Attachment '- ZnL1acac.cif' data_[Zn(L1)(acac)].H2O _database_code_depnum_ccdc_archive 'CCDC 299592' #TrackingRef '- ZnL1acac.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C32 H34 N4 O5 Zn2, H2 O' _chemical_formula_sum 'C32 H36 N4 O6 Zn2' _chemical_formula_weight 703.39 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 'P n a 21' _symmetry_space_group_name_Hall 'P 2c -2n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x+1/2, y+1/2, z+1/2' 'x+1/2, -y+1/2, z' _cell_length_a 10.1551(12) _cell_length_b 19.124(2) _cell_length_c 15.2374(18) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2959.2(6) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 2614 _cell_measurement_theta_min 2.27 _cell_measurement_theta_max 28.26 _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.48 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.579 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1456 _exptl_absorpt_coefficient_mu 1.674 _exptl_absorpt_correction_type multi-scans _exptl_absorpt_correction_T_min 0.4948 _exptl_absorpt_correction_T_max 0.7150 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(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 'Smart-CCD-1000 BRUKER' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 27784 _diffrn_reflns_av_R_equivalents 0.0401 _diffrn_reflns_av_sigmaI/netI 0.0304 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.71 _diffrn_reflns_theta_max 28.29 _reflns_number_total 7141 _reflns_number_gt 6353 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'BRUKER Smart' _computing_cell_refinement 'BRUKER Smart' _computing_data_reduction ? _computing_structure_solution 'SIR-2004 (Burla,2005)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material 'WINGX (Farrugia, 1999)' _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^)+(0.0262P)^2^+0.9284P] 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 -0.005(7) _refine_ls_number_reflns 7141 _refine_ls_number_parameters 407 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0368 _refine_ls_R_factor_gt 0.0269 _refine_ls_wR_factor_ref 0.0604 _refine_ls_wR_factor_gt 0.0561 _refine_ls_goodness_of_fit_ref 1.074 _refine_ls_restrained_S_all 1.074 _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 Zn11 Zn 0.03863(2) -0.069408(11) 0.43870(2) 0.01785(6) Uani 1 1 d . . . Zn12 Zn 0.10674(2) 0.086571(11) 0.44084(2) 0.01759(6) Uani 1 1 d . . . O101 O 0.14291(18) -0.11908(9) 0.34821(11) 0.0251(4) Uani 1 1 d . . . O102 O 0.22456(16) 0.09990(9) 0.33740(11) 0.0202(4) Uani 1 1 d . . . O103 O -0.02448(15) 0.01387(8) 0.37430(11) 0.0173(3) Uani 1 1 d . . . N101 N -0.0257(2) -0.16082(10) 0.49010(14) 0.0205(4) Uani 1 1 d . . . N102 N 0.01904(19) 0.18108(10) 0.42044(12) 0.0197(5) Uani 1 1 d . . . N103 N -0.09322(19) -0.03044(10) 0.55437(13) 0.0175(4) Uani 1 1 d . . . N104 N -0.04102(19) 0.08557(10) 0.55438(13) 0.0176(4) Uani 1 1 d . . . O10 O 0.18603(15) -0.00752(8) 0.48360(11) 0.0193(3) Uani 1 1 d . . . O12 O 0.24792(17) 0.13248(9) 0.53226(13) 0.0239(4) Uani 1 1 d . . . C9 C 0.3384(3) -0.09509(14) 0.5269(2) 0.0302(6) Uani 1 1 d . . . H9A H 0.2682 -0.1249 0.5503 0.045 Uiso 1 1 calc R . . H9B H 0.4172 -0.0997 0.5635 0.045 Uiso 1 1 calc R . . H9C H 0.3590 -0.1095 0.4667 0.045 Uiso 1 1 calc R . . C10 C 0.2934(2) -0.02016(13) 0.52692(16) 0.0205(5) Uani 1 1 d . . . C11 C 0.3656(2) 0.02944(13) 0.57023(16) 0.0221(5) Uani 1 1 d . . . H11 H 0.4393 0.0134 0.6029 0.026 Uiso 1 1 calc R . . C12 C 0.3408(2) 0.10297(14) 0.57106(16) 0.0226(5) Uani 1 1 d . . . C13 C 0.4362(3) 0.14799(15) 0.62245(19) 0.0297(6) Uani 1 1 d . . . H13A H 0.3886 0.1873 0.6489 0.045 Uiso 1 1 calc R . . H13B H 0.5044 0.1659 0.5829 0.045 Uiso 1 1 calc R . . H13C H 0.4773 0.1199 0.6688 0.045 Uiso 1 1 calc R . . C100 C 0.1710(2) -0.18568(12) 0.34503(16) 0.0202(5) Uani 1 1 d . . . C101 C 0.2718(3) -0.20893(13) 0.28766(17) 0.0256(5) Uani 1 1 d . . . H101 H 0.3189 -0.1756 0.2538 0.031 Uiso 1 1 calc R . . C102 C 0.3031(3) -0.27863(14) 0.27990(18) 0.0293(6) Uani 1 1 d . . . H102 H 0.3723 -0.2925 0.2417 0.035 Uiso 1 1 calc R . . C103 C 0.2341(3) -0.32944(14) 0.32765(19) 0.0312(6) Uani 1 1 d . . . H103 H 0.2542 -0.3777 0.3208 0.037 Uiso 1 1 calc R . . C104 C 0.1379(3) -0.30858(13) 0.38378(19) 0.0283(6) Uani 1 1 d . . . H104 H 0.0908 -0.3431 0.4158 0.034 Uiso 1 1 calc R . . C105 C 0.1055(2) -0.23723(12) 0.39633(16) 0.0216(5) Uani 1 1 d . . . C106 C 0.0087(2) -0.22171(12) 0.46229(15) 0.0215(5) Uani 1 1 d . . . H106 H -0.0347 -0.2606 0.4882 0.026 Uiso 1 1 calc R . . C107 C -0.1212(2) -0.15710(13) 0.56301(17) 0.0234(5) Uani 1 1 d . . . H10A H -0.0748 -0.1626 0.6197 0.028 Uiso 1 1 calc R . . H10B H -0.1863 -0.1954 0.5575 0.028 Uiso 1 1 calc R . . C108 C -0.1914(2) -0.08698(13) 0.56065(16) 0.0207(5) Uani 1 1 d . . . H10C H -0.2514 -0.0851 0.5095 0.025 Uiso 1 1 calc R . . H10D H -0.2447 -0.0810 0.6145 0.025 Uiso 1 1 calc R . . C109 C -0.0148(2) -0.02083(12) 0.63562(15) 0.0192(5) Uani 1 1 d . . . H10E H 0.0684 -0.0477 0.6327 0.023 Uiso 1 1 calc R . . H10F H -0.0652 -0.0361 0.6878 0.023 Uiso 1 1 calc R . . C110 C 0.0127(2) 0.05820(12) 0.63906(15) 0.0194(5) Uani 1 1 d . . . H11A H -0.0324 0.0800 0.6897 0.023 Uiso 1 1 calc R . . H11B H 0.1084 0.0675 0.6436 0.023 Uiso 1 1 calc R . . C111 C -0.0772(2) 0.16035(12) 0.56340(16) 0.0215(5) Uani 1 1 d . . . H11C H -0.0068 0.1852 0.5958 0.026 Uiso 1 1 calc R . . H11D H -0.1594 0.1642 0.5979 0.026 Uiso 1 1 calc R . . C112 C -0.0968(2) 0.19484(12) 0.47427(16) 0.0216(5) Uani 1 1 d . . . H11E H -0.1763 0.1756 0.4454 0.026 Uiso 1 1 calc R . . H11F H -0.1089 0.2459 0.4817 0.026 Uiso 1 1 calc R . . C113 C 0.0689(2) 0.22968(12) 0.37325(17) 0.0209(5) Uani 1 1 d . . . H113 H 0.0280 0.2743 0.3765 0.025 Uiso 1 1 calc R . . C114 C 0.1818(2) 0.22345(12) 0.31523(15) 0.0193(5) Uani 1 1 d . . . C115 C 0.2211(2) 0.28457(13) 0.27185(17) 0.0247(5) Uani 1 1 d . . . H115 H 0.1743 0.3267 0.2830 0.030 Uiso 1 1 calc R . . C116 C 0.3245(3) 0.28607(13) 0.21391(17) 0.0260(5) Uani 1 1 d . . . H116 H 0.3491 0.3284 0.1856 0.031 Uiso 1 1 calc R . . C117 C 0.3925(2) 0.22430(13) 0.19745(17) 0.0240(5) Uani 1 1 d . . . H117 H 0.4634 0.2242 0.1568 0.029 Uiso 1 1 calc R . . C118 C 0.3579(2) 0.16294(13) 0.23980(16) 0.0212(5) Uani 1 1 d . . . H118 H 0.4066 0.1216 0.2279 0.025 Uiso 1 1 calc R . . C119 C 0.2524(2) 0.15981(12) 0.30011(15) 0.0176(5) Uani 1 1 d . . . C120 C -0.1559(2) 0.03883(12) 0.54032(16) 0.0169(5) Uani 1 1 d . . . H120 H -0.2224 0.0473 0.5876 0.020 Uiso 1 1 calc R . . C121 C -0.2220(2) 0.04230(11) 0.45329(16) 0.0172(5) Uani 1 1 d . . . C122 C -0.3582(2) 0.05402(11) 0.45200(18) 0.0201(5) Uani 1 1 d . . . H122 H -0.4019 0.0658 0.5051 0.024 Uiso 1 1 calc R . . C123 C -0.4307(2) 0.04888(13) 0.37497(17) 0.0221(5) Uani 1 1 d . . . H123 H -0.5230 0.0570 0.3750 0.027 Uiso 1 1 calc R . . C124 C -0.3657(2) 0.03174(13) 0.29840(16) 0.0219(5) Uani 1 1 d . . . H124 H -0.4141 0.0269 0.2454 0.026 Uiso 1 1 calc R . . C125 C -0.2296(2) 0.02150(12) 0.29801(16) 0.0191(5) Uani 1 1 d . . . H125 H -0.1865 0.0110 0.2443 0.023 Uiso 1 1 calc R . . C126 C -0.1555(2) 0.02638(12) 0.37494(16) 0.0158(5) Uani 1 1 d . . . O1W O 0.3017(2) -0.02349(12) 0.24896(14) 0.0298(4) Uani 1 1 d . . . H1WA H 0.260(3) -0.0489(17) 0.278(2) 0.029(9) Uiso 1 1 d . . . H1WB H 0.282(3) 0.0068(18) 0.278(2) 0.043(11) 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 Zn11 0.01823(11) 0.01337(10) 0.02196(12) 0.00271(16) 0.00240(16) 0.00032(8) Zn12 0.01890(11) 0.01338(11) 0.02048(12) 0.00248(16) 0.00124(16) 0.00126(8) O101 0.0317(10) 0.0160(8) 0.0275(9) 0.0022(7) 0.0086(8) 0.0013(7) O102 0.0218(9) 0.0131(8) 0.0257(9) 0.0030(7) 0.0051(7) -0.0004(7) O103 0.0174(7) 0.0155(8) 0.0189(8) 0.0019(6) 0.0037(7) 0.0018(6) N101 0.0200(10) 0.0184(10) 0.0233(11) 0.0044(8) -0.0008(8) 0.0001(8) N102 0.0219(9) 0.0172(9) 0.0201(13) 0.0012(7) -0.0003(8) 0.0016(7) N103 0.0171(10) 0.0159(9) 0.0194(10) 0.0016(8) -0.0016(8) 0.0003(7) N104 0.0204(10) 0.0176(10) 0.0148(9) 0.0009(7) -0.0029(8) 0.0019(8) O10 0.0155(8) 0.0161(8) 0.0262(9) 0.0037(7) -0.0008(7) 0.0012(6) O12 0.0215(9) 0.0200(9) 0.0301(10) 0.0005(8) -0.0032(8) -0.0006(7) C9 0.0217(13) 0.0253(13) 0.0436(17) 0.0073(12) -0.0021(12) 0.0059(10) C10 0.0175(11) 0.0217(12) 0.0222(12) 0.0073(10) 0.0056(10) 0.0040(9) C11 0.0156(11) 0.0275(13) 0.0231(13) 0.0051(10) -0.0012(10) 0.0007(9) C12 0.0221(12) 0.0279(13) 0.0177(12) 0.0031(10) 0.0048(10) -0.0032(10) C13 0.0291(14) 0.0297(14) 0.0304(15) -0.0040(11) -0.0026(12) -0.0019(11) C100 0.0202(12) 0.0162(11) 0.0241(13) -0.0016(9) -0.0042(10) 0.0013(9) C101 0.0298(14) 0.0220(12) 0.0251(13) -0.0018(10) -0.0011(11) -0.0001(10) C102 0.0325(14) 0.0282(14) 0.0273(14) -0.0062(11) -0.0023(12) 0.0087(11) C103 0.0422(16) 0.0187(13) 0.0328(15) -0.0063(11) -0.0064(13) 0.0097(11) C104 0.0352(14) 0.0197(12) 0.0299(14) 0.0029(11) -0.0069(12) 0.0010(10) C105 0.0211(12) 0.0190(12) 0.0249(13) 0.0009(10) -0.0040(10) -0.0016(9) C106 0.0242(11) 0.0174(11) 0.0229(14) 0.0035(9) -0.0040(9) -0.0039(9) C107 0.0234(13) 0.0210(12) 0.0257(13) 0.0038(10) 0.0034(10) -0.0018(9) C108 0.0189(11) 0.0230(12) 0.0200(12) 0.0036(10) 0.0029(10) -0.0042(9) C109 0.0193(11) 0.0214(12) 0.0168(11) 0.0032(9) -0.0017(9) 0.0021(9) C110 0.0196(12) 0.0230(13) 0.0155(11) 0.0019(9) -0.0022(9) 0.0005(9) C111 0.0259(13) 0.0182(12) 0.0203(12) -0.0035(10) 0.0017(10) 0.0042(9) C112 0.0258(12) 0.0161(11) 0.0230(11) -0.0001(9) 0.0009(10) 0.0040(9) C113 0.0257(12) 0.0157(11) 0.0214(12) 0.0006(9) -0.0040(10) 0.0033(9) C114 0.0220(12) 0.0163(11) 0.0197(12) 0.0016(9) -0.0042(10) -0.0026(9) C115 0.0303(14) 0.0157(12) 0.0282(14) 0.0057(10) -0.0053(11) -0.0011(10) C116 0.0288(14) 0.0204(12) 0.0290(14) 0.0098(10) -0.0026(11) -0.0072(10) C117 0.0238(13) 0.0271(13) 0.0210(12) 0.0051(10) -0.0018(10) -0.0061(10) C118 0.0229(12) 0.0195(12) 0.0211(12) -0.0006(10) -0.0039(10) -0.0024(9) C119 0.0197(11) 0.0154(11) 0.0176(12) 0.0014(9) -0.0049(9) -0.0027(9) C120 0.0176(12) 0.0190(12) 0.0141(12) 0.0028(10) 0.0008(10) 0.0023(9) C121 0.0184(10) 0.0167(10) 0.0165(14) 0.0007(9) 0.0012(10) -0.0014(7) C122 0.0198(10) 0.0217(10) 0.0189(14) 0.0012(10) 0.0017(10) 0.0022(8) C123 0.0181(11) 0.0243(12) 0.0239(13) 0.0013(10) -0.0020(10) 0.0011(9) C124 0.0244(12) 0.0204(12) 0.0210(12) -0.0004(10) -0.0050(10) -0.0015(9) C125 0.0248(12) 0.0146(11) 0.0178(12) -0.0026(9) 0.0031(10) 0.0012(9) C126 0.0184(11) 0.0127(11) 0.0163(11) 0.0037(9) 0.0026(10) -0.0008(9) O1W 0.0356(11) 0.0247(10) 0.0292(11) -0.0031(9) 0.0078(9) -0.0043(9) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn11 O103 1.9775(16) . ? Zn11 O101 1.9812(17) . ? Zn11 N101 2.024(2) . ? Zn11 O10 2.0271(16) . ? Zn11 N103 2.335(2) . ? Zn11 Zn12 3.0622(5) . ? Zn12 O102 1.9951(17) . ? Zn12 N102 2.0388(19) . ? Zn12 O10 2.0762(16) . ? Zn12 O103 2.1764(17) . ? Zn12 O12 2.1832(18) . ? Zn12 N104 2.290(2) . ? O101 C100 1.306(3) . ? O102 C119 1.310(3) . ? O103 C126 1.351(3) . ? N101 C106 1.287(3) . ? N101 C107 1.477(3) . ? N102 C113 1.280(3) . ? N102 C112 1.458(3) . ? N103 C108 1.474(3) . ? N103 C109 1.484(3) . ? N103 C120 1.485(3) . ? N104 C111 1.483(3) . ? N104 C120 1.485(3) . ? N104 C110 1.496(3) . ? O10 C10 1.298(3) . ? O12 C12 1.248(3) . ? C9 C10 1.504(3) . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 C11 1.368(4) . ? C11 C12 1.429(4) . ? C11 H11 0.9500 . ? C12 C13 1.514(4) . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C100 C101 1.418(3) . ? C100 C105 1.423(3) . ? C101 C102 1.375(4) . ? C101 H101 0.9500 . ? C102 C103 1.402(4) . ? C102 H102 0.9500 . ? C103 C104 1.358(4) . ? C103 H103 0.9500 . ? C104 C105 1.417(3) . ? C104 H104 0.9500 . ? C105 C106 1.437(3) . ? C106 H106 0.9500 . ? C107 C108 1.519(3) . ? C107 H10A 0.9900 . ? C107 H10B 0.9900 . ? C108 H10C 0.9900 . ? C108 H10D 0.9900 . ? C109 C110 1.538(3) . ? C109 H10E 0.9900 . ? C109 H10F 0.9900 . ? C110 H11A 0.9900 . ? C110 H11B 0.9900 . ? C111 C112 1.523(3) . ? C111 H11C 0.9900 . ? C111 H11D 0.9900 . ? C112 H11E 0.9900 . ? C112 H11F 0.9900 . ? C113 C114 1.453(3) . ? C113 H113 0.9500 . ? C114 C115 1.401(3) . ? C114 C119 1.431(3) . ? C115 C116 1.372(4) . ? C115 H115 0.9500 . ? C116 C117 1.391(4) . ? C116 H116 0.9500 . ? C117 C118 1.385(3) . ? C117 H117 0.9500 . ? C118 C119 1.412(3) . ? C118 H118 0.9500 . ? C120 C121 1.488(3) . ? C120 H120 1.0000 . ? C121 C122 1.401(3) . ? C121 C126 1.405(3) . ? C122 C123 1.389(4) . ? C122 H122 0.9500 . ? C123 C124 1.380(4) . ? C123 H123 0.9500 . ? C124 C125 1.396(3) . ? C124 H124 0.9500 . ? C125 C126 1.396(3) . ? C125 H125 0.9500 . ? O1W H1WA 0.78(3) . ? O1W H1WB 0.76(4) . ? 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 O103 Zn11 O101 102.36(7) . . ? O103 Zn11 N101 141.54(7) . . ? O101 Zn11 N101 91.59(8) . . ? O103 Zn11 O10 86.36(6) . . ? O101 Zn11 O10 96.90(7) . . ? N101 Zn11 O10 127.74(8) . . ? O103 Zn11 N103 86.09(7) . . ? O101 Zn11 N103 169.95(7) . . ? N101 Zn11 N103 78.38(8) . . ? O10 Zn11 N103 88.99(7) . . ? O103 Zn11 Zn12 45.08(5) . . ? O101 Zn11 Zn12 110.71(5) . . ? N101 Zn11 Zn12 155.53(6) . . ? O10 Zn11 Zn12 42.35(4) . . ? N103 Zn11 Zn12 79.09(5) . . ? O102 Zn12 N102 91.62(7) . . ? O102 Zn12 O10 97.24(7) . . ? N102 Zn12 O10 170.26(7) . . ? O102 Zn12 O103 94.64(7) . . ? N102 Zn12 O103 103.17(7) . . ? O10 Zn12 O103 80.21(6) . . ? O102 Zn12 O12 93.37(7) . . ? N102 Zn12 O12 91.58(7) . . ? O10 Zn12 O12 83.89(6) . . ? O103 Zn12 O12 162.98(6) . . ? O102 Zn12 N104 172.20(7) . . ? N102 Zn12 N104 80.58(7) . . ? O10 Zn12 N104 90.56(7) . . ? O103 Zn12 N104 86.87(6) . . ? O12 Zn12 N104 87.23(7) . . ? O102 Zn12 Zn11 104.57(5) . . ? N102 Zn12 Zn11 139.75(6) . . ? O10 Zn12 Zn11 41.12(4) . . ? O103 Zn12 Zn11 40.05(4) . . ? O12 Zn12 Zn11 123.15(5) . . ? N104 Zn12 Zn11 81.48(5) . . ? C100 O101 Zn11 127.60(16) . . ? C119 O102 Zn12 125.73(15) . . ? C126 O103 Zn11 117.25(14) . . ? C126 O103 Zn12 119.09(14) . . ? Zn11 O103 Zn12 94.87(7) . . ? C106 N101 C107 118.0(2) . . ? C106 N101 Zn11 124.50(17) . . ? C107 N101 Zn11 117.49(15) . . ? C113 N102 C112 120.3(2) . . ? C113 N102 Zn12 123.82(17) . . ? C112 N102 Zn12 115.26(14) . . ? C108 N103 C109 113.58(18) . . ? C108 N103 C120 111.94(18) . . ? C109 N103 C120 103.88(18) . . ? C108 N103 Zn11 101.70(14) . . ? C109 N103 Zn11 111.19(14) . . ? C120 N103 Zn11 114.93(14) . . ? C111 N104 C120 113.53(18) . . ? C111 N104 C110 110.36(18) . . ? C120 N104 C110 101.57(17) . . ? C111 N104 Zn12 102.95(14) . . ? C120 N104 Zn12 114.25(14) . . ? C110 N104 Zn12 114.56(14) . . ? C10 O10 Zn11 133.12(15) . . ? C10 O10 Zn12 130.32(15) . . ? Zn11 O10 Zn12 96.53(6) . . ? C12 O12 Zn12 128.08(17) . . ? C10 C9 H9A 109.5 . . ? C10 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C10 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? O10 C10 C11 124.5(2) . . ? O10 C10 C9 115.6(2) . . ? C11 C10 C9 119.9(2) . . ? C10 C11 C12 126.3(2) . . ? C10 C11 H11 116.8 . . ? C12 C11 H11 116.8 . . ? O12 C12 C11 125.0(2) . . ? O12 C12 C13 118.1(2) . . ? C11 C12 C13 116.8(2) . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? O101 C100 C101 119.1(2) . . ? O101 C100 C105 123.6(2) . . ? C101 C100 C105 117.3(2) . . ? C102 C101 C100 121.6(2) . . ? C102 C101 H101 119.2 . . ? C100 C101 H101 119.2 . . ? C101 C102 C103 120.8(3) . . ? C101 C102 H102 119.6 . . ? C103 C102 H102 119.6 . . ? C104 C103 C102 118.9(2) . . ? C104 C103 H103 120.6 . . ? C102 C103 H103 120.6 . . ? C103 C104 C105 122.4(3) . . ? C103 C104 H104 118.8 . . ? C105 C104 H104 118.8 . . ? C104 C105 C100 119.0(2) . . ? C104 C105 C106 116.9(2) . . ? C100 C105 C106 124.1(2) . . ? N101 C106 C105 127.1(2) . . ? N101 C106 H106 116.5 . . ? C105 C106 H106 116.5 . . ? N101 C107 C108 109.44(19) . . ? N101 C107 H10A 109.8 . . ? C108 C107 H10A 109.8 . . ? N101 C107 H10B 109.8 . . ? C108 C107 H10B 109.8 . . ? H10A C107 H10B 108.2 . . ? N103 C108 C107 109.38(19) . . ? N103 C108 H10C 109.8 . . ? C107 C108 H10C 109.8 . . ? N103 C108 H10D 109.8 . . ? C107 C108 H10D 109.8 . . ? H10C C108 H10D 108.2 . . ? N103 C109 C110 104.35(18) . . ? N103 C109 H10E 110.9 . . ? C110 C109 H10E 110.9 . . ? N103 C109 H10F 110.9 . . ? C110 C109 H10F 110.9 . . ? H10E C109 H10F 108.9 . . ? N104 C110 C109 104.37(18) . . ? N104 C110 H11A 110.9 . . ? C109 C110 H11A 110.9 . . ? N104 C110 H11B 110.9 . . ? C109 C110 H11B 110.9 . . ? H11A C110 H11B 108.9 . . ? N104 C111 C112 111.56(19) . . ? N104 C111 H11C 109.3 . . ? C112 C111 H11C 109.3 . . ? N104 C111 H11D 109.3 . . ? C112 C111 H11D 109.3 . . ? H11C C111 H11D 108.0 . . ? N102 C112 C111 108.53(19) . . ? N102 C112 H11E 110.0 . . ? C111 C112 H11E 110.0 . . ? N102 C112 H11F 110.0 . . ? C111 C112 H11F 110.0 . . ? H11E C112 H11F 108.4 . . ? N102 C113 C114 126.5(2) . . ? N102 C113 H113 116.7 . . ? C114 C113 H113 116.7 . . ? C115 C114 C119 119.4(2) . . ? C115 C114 C113 116.3(2) . . ? C119 C114 C113 124.3(2) . . ? C116 C115 C114 122.6(2) . . ? C116 C115 H115 118.7 . . ? C114 C115 H115 118.7 . . ? C115 C116 C117 118.6(2) . . ? C115 C116 H116 120.7 . . ? C117 C116 H116 120.7 . . ? C118 C117 C116 120.6(2) . . ? C118 C117 H117 119.7 . . ? C116 C117 H117 119.7 . . ? C117 C118 C119 122.1(2) . . ? C117 C118 H118 118.9 . . ? C119 C118 H118 118.9 . . ? O102 C119 C118 118.9(2) . . ? O102 C119 C114 124.5(2) . . ? C118 C119 C114 116.6(2) . . ? N104 C120 N103 100.33(17) . . ? N104 C120 C121 117.14(19) . . ? N103 C120 C121 111.20(19) . . ? N104 C120 H120 109.2 . . ? N103 C120 H120 109.2 . . ? C121 C120 H120 109.2 . . ? C122 C121 C126 119.8(2) . . ? C122 C121 C120 117.7(2) . . ? C126 C121 C120 122.0(2) . . ? C123 C122 C121 121.6(2) . . ? C123 C122 H122 119.2 . . ? C121 C122 H122 119.2 . . ? C124 C123 C122 118.5(2) . . ? C124 C123 H123 120.7 . . ? C122 C123 H123 120.7 . . ? C123 C124 C125 120.7(2) . . ? C123 C124 H124 119.7 . . ? C125 C124 H124 119.7 . . ? C124 C125 C126 121.4(2) . . ? C124 C125 H125 119.3 . . ? C126 C125 H125 119.3 . . ? O103 C126 C125 120.9(2) . . ? O103 C126 C121 121.2(2) . . ? C125 C126 C121 117.9(2) . . ? H1WA O1W H1WB 90(3) . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1W H1WA O101 0.78(3) 2.09(3) 2.869(3) 176(3) . O1W H1WB O102 0.76(4) 2.08(4) 2.828(3) 170(4) . _diffrn_measured_fraction_theta_max 0.986 _diffrn_reflns_theta_full 28.29 _diffrn_measured_fraction_theta_full 0.986 _refine_diff_density_max 0.280 _refine_diff_density_min -0.452 _refine_diff_density_rms 0.061 # Attachment '- Zn2L2acac.cif' data_[Zn2(L2)(acac)].H2O.MeCN.MeOH _database_code_depnum_ccdc_archive 'CCDC 299593' #TrackingRef '- Zn2L2acac.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C32 H31 Br3 N4 O5 Zn2, C H4 O, C2 H3 N, H2 O' _chemical_formula_sum 'C35 H40 Br3 N5 O7 Zn2' _chemical_formula_weight 1013.19 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' Br Br -0.2901 2.4595 '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 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 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 12.0335(17) _cell_length_b 11.6409(16) _cell_length_c 27.861(4) _cell_angle_alpha 90.00 _cell_angle_beta 94.400(2) _cell_angle_gamma 90.00 _cell_volume 3891.3(9) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _cell_measurement_wavelength 0.71073 _cell_measurement_reflns_used 2695 _cell_measurement_theta_max 52.96 _cell_measurement_theta_min 5.01 _exptl_crystal_description prism _exptl_crystal_colour green _exptl_crystal_size_max 0.69 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.729 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2024 _exptl_absorpt_coefficient_mu 4.366 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.1409 _exptl_absorpt_correction_T_max 0.7796 _exptl_absorpt_process_details 'SADABs (Bruker)' _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 'Smart-CCD-1000 BRUKER' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 36166 _diffrn_reflns_av_R_equivalents 0.0150 _diffrn_reflns_av_sigmaI/netI 0.0513 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_theta_min 1.70 _diffrn_reflns_theta_max 28.33 _reflns_number_total 9387 _reflns_number_gt 6934 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'BRUKER Smart' _computing_cell_refinement 'BRUKER Smart' _computing_data_reduction 'BRUKER XPREP' _computing_structure_solution 'SIR2004 (Burla, 2005)' _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^)+(0.0167P)^2^+16.1783P] 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 9387 _refine_ls_number_parameters 482 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0736 _refine_ls_R_factor_gt 0.0445 _refine_ls_wR_factor_ref 0.0965 _refine_ls_wR_factor_gt 0.0859 _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_restrained_S_all 1.060 _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 Zn12 Zn -0.78191(4) -0.06938(4) 0.384780(17) 0.02001(11) Uani 1 1 d . . . Zn11 Zn -0.55772(4) -0.12337(4) 0.343270(17) 0.01967(11) Uani 1 1 d . . . O101 O -0.4566(2) 0.0103(3) 0.36160(10) 0.0227(6) Uani 1 1 d . . . O102 O -0.7751(2) 0.0761(3) 0.42159(11) 0.0248(7) Uani 1 1 d . . . O103 O -0.6959(2) -0.0162(2) 0.33005(10) 0.0197(6) Uani 1 1 d . . . N101 N -0.4841(3) -0.1350(3) 0.27903(12) 0.0197(7) Uani 1 1 d . . . N102 N -0.9408(3) -0.0971(3) 0.40281(12) 0.0205(7) Uani 1 1 d . . . N104 N -0.8288(3) -0.2283(3) 0.33899(12) 0.0188(7) Uani 1 1 d . . . N103 N -0.6635(3) -0.2673(3) 0.30708(12) 0.0207(7) Uani 1 1 d . . . O10 O -0.6339(2) -0.1387(3) 0.40882(10) 0.0215(6) Uani 1 1 d . . . O11 O -0.4473(2) -0.2460(3) 0.37373(11) 0.0261(7) Uani 1 1 d . . . C9 C -0.6292(4) -0.1067(4) 0.49338(16) 0.0313(11) Uani 1 1 d . . . H9A H -0.6474 -0.0270 0.4889 0.047 Uiso 1 1 calc R . . H9B H -0.5780 -0.1155 0.5213 0.047 Uiso 1 1 calc R . . H9C H -0.6959 -0.1495 0.4977 0.047 Uiso 1 1 calc R . . C10 C -0.5768(4) -0.1504(4) 0.45029(15) 0.0225(9) Uani 1 1 d . . . C11 C -0.4722(4) -0.2009(4) 0.45518(16) 0.0281(10) Uani 1 1 d . . . H11 H -0.4372 -0.2048 0.4861 0.034 Uiso 1 1 calc R . . C12 C -0.4140(4) -0.2468(4) 0.41748(17) 0.0263(10) Uani 1 1 d . . . C13 C -0.3023(4) -0.3039(5) 0.43078(18) 0.0400(13) Uani 1 1 d . . . H13A H -0.2816 -0.3497 0.4043 0.060 Uiso 1 1 calc R . . H13B H -0.3082 -0.3520 0.4584 0.060 Uiso 1 1 calc R . . H13C H -0.2467 -0.2461 0.4380 0.060 Uiso 1 1 calc R . . C100 C -0.3566(3) 0.0245(4) 0.34735(14) 0.0202(8) Uani 1 1 d . . . C101 C -0.2859(3) 0.1089(4) 0.36999(15) 0.0222(9) Uani 1 1 d . . . H101 H -0.3120 0.1518 0.3949 0.027 Uiso 1 1 calc R . . C102 C -0.1800(3) 0.1301(4) 0.35654(15) 0.0215(9) Uani 1 1 d . . . H102 H -0.1361 0.1869 0.3719 0.026 Uiso 1 1 calc R . . C103 C -0.1392(3) 0.0651(4) 0.31959(15) 0.0201(8) Uani 1 1 d . . . Br11 Br 0.00625(3) 0.09394(4) 0.299821(17) 0.02424(10) Uani 1 1 d . . . C104 C -0.2051(3) -0.0160(4) 0.29556(15) 0.0211(9) Uani 1 1 d . . . H104 H -0.1770 -0.0580 0.2708 0.025 Uiso 1 1 calc R . . C105 C -0.3145(3) -0.0365(4) 0.30787(14) 0.0194(8) Uani 1 1 d . . . C106 C -0.3822(3) -0.1097(3) 0.27490(15) 0.0197(8) Uani 1 1 d . . . H106 H -0.3486 -0.1404 0.2488 0.024 Uiso 1 1 calc R . . C107 C -0.5429(4) -0.2061(4) 0.24197(16) 0.0251(9) Uani 1 1 d . . . H10A H -0.4907 -0.2360 0.2202 0.030 Uiso 1 1 calc R . . H10B H -0.5983 -0.1605 0.2234 0.030 Uiso 1 1 calc R . . C108 C -0.5991(4) -0.3047(4) 0.26664(16) 0.0246(9) Uani 1 1 d . . . H10C H -0.6488 -0.3442 0.2430 0.030 Uiso 1 1 calc R . . H10D H -0.5425 -0.3591 0.2787 0.030 Uiso 1 1 calc R . . C109 C -0.6796(4) -0.3641(4) 0.34046(17) 0.0255(9) Uani 1 1 d . . . H10E H -0.6171 -0.3701 0.3644 0.031 Uiso 1 1 calc R . . H10F H -0.6875 -0.4361 0.3230 0.031 Uiso 1 1 calc R . . C110 C -0.7868(4) -0.3346(4) 0.36406(16) 0.0243(9) Uani 1 1 d . . . H11A H -0.8407 -0.3964 0.3596 0.029 Uiso 1 1 calc R . . H11B H -0.7714 -0.3208 0.3983 0.029 Uiso 1 1 calc R . . C111 C -0.9515(3) -0.2239(4) 0.33350(15) 0.0215(9) Uani 1 1 d . . . H11C H -0.9808 -0.2962 0.3206 0.026 Uiso 1 1 calc R . . H11D H -0.9756 -0.1632 0.3112 0.026 Uiso 1 1 calc R . . C112 C -0.9954(3) -0.2013(4) 0.38253(16) 0.0232(9) Uani 1 1 d . . . H11E H -1.0756 -0.1906 0.3791 0.028 Uiso 1 1 calc R . . H11F H -0.9789 -0.2661 0.4038 0.028 Uiso 1 1 calc R . . C113 C -0.9988(3) -0.0271(4) 0.42623(15) 0.0218(9) Uani 1 1 d . . . H113 H -1.0707 -0.0503 0.4317 0.026 Uiso 1 1 calc R . . Br12 Br -1.13957(4) 0.35259(4) 0.503539(17) 0.03048(11) Uani 1 1 d . . . C114 C -0.9640(3) 0.0835(4) 0.44491(15) 0.0204(9) Uani 1 1 d . . . C115 C -1.0459(4) 0.1503(4) 0.46528(15) 0.0238(9) Uani 1 1 d . . . H115 H -1.1159 0.1188 0.4687 0.029 Uiso 1 1 calc R . . C116 C -1.0245(4) 0.2606(4) 0.48011(15) 0.0263(10) Uani 1 1 d . . . C117 C -0.9196(4) 0.3083(4) 0.47652(16) 0.0274(10) Uani 1 1 d . . . H117 H -0.9050 0.3832 0.4868 0.033 Uiso 1 1 calc R . . C118 C -0.8377(4) 0.2442(4) 0.45773(16) 0.0269(10) Uani 1 1 d . . . H118 H -0.7675 0.2766 0.4560 0.032 Uiso 1 1 calc R . . C119 C -0.8558(4) 0.1310(4) 0.44087(14) 0.0220(9) Uani 1 1 d . . . C120 C -0.7790(3) -0.2314(4) 0.29201(14) 0.0187(8) Uani 1 1 d . . . H120 H -0.8153 -0.2922 0.2722 0.022 Uiso 1 1 calc R . . C121 C -0.7880(3) -0.1207(3) 0.26463(15) 0.0182(8) Uani 1 1 d . . . C122 C -0.8384(3) -0.1192(4) 0.21778(15) 0.0208(9) Uani 1 1 d . . . H122 H -0.8721 -0.1852 0.2047 0.025 Uiso 1 1 calc R . . C123 C -0.8384(3) -0.0196(4) 0.19087(15) 0.0224(9) Uani 1 1 d . . . C124 C -0.7886(3) 0.0803(4) 0.20897(16) 0.0229(9) Uani 1 1 d . . . H124 H -0.7876 0.1462 0.1901 0.028 Uiso 1 1 calc R . . Br13 Br -0.90795(4) -0.02263(4) 0.126843(16) 0.03189(12) Uani 1 1 d . . . C125 C -0.7403(3) 0.0798(4) 0.25593(15) 0.0211(9) Uani 1 1 d . . . H125 H -0.7067 0.1464 0.2685 0.025 Uiso 1 1 calc R . . C126 C -0.7411(3) -0.0186(4) 0.28465(14) 0.0176(8) Uani 1 1 d . . . O1W O -0.5769(3) 0.1814(3) 0.40222(15) 0.0370(9) Uani 1 1 d . . . H1WB H -0.628(6) 0.149(6) 0.410(2) 0.06(2) Uiso 1 1 d . . . H1WA H -0.538(5) 0.130(5) 0.389(2) 0.054(19) Uiso 1 1 d . . . O1S O -0.6805(4) 0.3305(4) 0.33309(14) 0.0525(11) Uani 1 1 d . . . H1S H -0.6426 0.3136 0.3578 0.079 Uiso 1 1 calc R . . C1S C -0.7930(5) 0.3361(5) 0.3428(2) 0.0492(15) Uani 1 1 d . . . H1S1 H -0.8006 0.3843 0.3703 0.074 Uiso 1 1 calc R . . H1S2 H -0.8195 0.2603 0.3492 0.074 Uiso 1 1 calc R . . H1S3 H -0.8359 0.3676 0.3154 0.074 Uiso 1 1 calc R . . N1S N 0.6566(6) -0.0047(7) 0.0397(3) 0.097(3) Uani 1 1 d . . . C1OS C 0.5749(10) -0.0361(7) 0.0552(3) 0.094(3) Uani 1 1 d . . . C11S C 0.4619(7) -0.0809(8) 0.0785(4) 0.129(5) Uani 1 1 d . . . H11G H 0.4413 -0.1549 0.0654 0.194 Uiso 1 1 calc R . . H11H H 0.4025 -0.0273 0.0710 0.194 Uiso 1 1 calc R . . H11I H 0.4757 -0.0869 0.1128 0.194 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 Zn12 0.0174(2) 0.0217(3) 0.0212(2) -0.00312(19) 0.00376(19) -0.00220(19) Zn11 0.0179(2) 0.0226(3) 0.0189(2) -0.00215(19) 0.00359(18) -0.00149(19) O101 0.0184(14) 0.0277(17) 0.0226(15) -0.0061(13) 0.0060(12) -0.0017(12) O102 0.0232(15) 0.0253(16) 0.0265(16) -0.0061(13) 0.0054(13) -0.0006(13) O103 0.0186(14) 0.0227(15) 0.0179(14) -0.0031(12) 0.0013(11) -0.0034(12) N101 0.0203(17) 0.0208(18) 0.0183(17) -0.0037(14) 0.0034(14) -0.0035(14) N102 0.0211(17) 0.0209(18) 0.0199(17) -0.0016(14) 0.0037(14) -0.0027(14) N103 0.0200(17) 0.0217(18) 0.0206(18) -0.0026(15) 0.0036(14) 0.0005(14) N104 0.0173(17) 0.0168(17) 0.0226(18) 0.0001(14) 0.0038(14) -0.0012(13) O10 0.0182(14) 0.0274(16) 0.0189(15) -0.0013(12) 0.0018(12) -0.0021(12) O11 0.0236(16) 0.0284(17) 0.0259(17) -0.0019(13) 0.0000(13) 0.0037(13) C9 0.030(2) 0.043(3) 0.022(2) -0.004(2) 0.0035(19) 0.000(2) C10 0.024(2) 0.025(2) 0.019(2) -0.0008(17) 0.0013(17) -0.0029(18) C11 0.024(2) 0.037(3) 0.023(2) 0.000(2) 0.0007(18) -0.002(2) C12 0.022(2) 0.027(2) 0.029(2) -0.0007(19) -0.0023(18) -0.0009(18) C13 0.027(3) 0.062(4) 0.030(3) -0.002(3) -0.002(2) 0.011(2) C100 0.018(2) 0.023(2) 0.019(2) -0.0009(17) -0.0001(16) 0.0015(17) C101 0.024(2) 0.025(2) 0.018(2) -0.0008(17) 0.0045(17) 0.0002(17) C102 0.021(2) 0.021(2) 0.022(2) -0.0002(17) -0.0017(17) -0.0050(17) C103 0.018(2) 0.020(2) 0.022(2) 0.0041(17) 0.0015(16) 0.0000(16) Br11 0.01666(19) 0.0232(2) 0.0334(2) 0.00432(18) 0.00544(17) -0.00035(16) C104 0.022(2) 0.020(2) 0.021(2) 0.0019(17) 0.0029(17) 0.0031(17) C105 0.018(2) 0.022(2) 0.018(2) 0.0010(16) 0.0016(16) 0.0009(16) C106 0.023(2) 0.018(2) 0.018(2) 0.0006(16) 0.0067(17) 0.0026(17) C107 0.022(2) 0.031(2) 0.023(2) -0.0081(19) 0.0036(18) 0.0001(18) C108 0.025(2) 0.023(2) 0.026(2) -0.0091(18) 0.0047(18) -0.0008(18) C109 0.025(2) 0.021(2) 0.031(2) 0.0039(19) 0.0041(19) 0.0011(18) C110 0.026(2) 0.022(2) 0.025(2) 0.0012(18) 0.0031(18) -0.0013(18) C111 0.020(2) 0.020(2) 0.025(2) -0.0024(17) 0.0035(17) -0.0019(17) C112 0.018(2) 0.026(2) 0.027(2) 0.0011(18) 0.0059(17) -0.0054(17) C113 0.018(2) 0.026(2) 0.021(2) 0.0039(18) 0.0020(17) 0.0013(17) Br12 0.0357(3) 0.0272(2) 0.0298(2) -0.00146(19) 0.0103(2) 0.0070(2) C114 0.023(2) 0.021(2) 0.018(2) 0.0018(16) 0.0034(16) 0.0020(17) C115 0.026(2) 0.027(2) 0.019(2) 0.0026(18) 0.0052(18) 0.0021(18) C116 0.031(2) 0.029(2) 0.019(2) -0.0002(18) 0.0017(18) 0.0045(19) C117 0.033(3) 0.022(2) 0.028(2) 0.0004(19) 0.003(2) -0.0004(19) C118 0.025(2) 0.031(2) 0.026(2) -0.0083(19) 0.0023(19) -0.0057(19) C119 0.025(2) 0.026(2) 0.016(2) 0.0004(17) 0.0011(17) 0.0020(18) C120 0.018(2) 0.020(2) 0.018(2) -0.0030(16) 0.0020(16) -0.0033(16) C121 0.0156(19) 0.017(2) 0.022(2) -0.0027(16) 0.0013(16) -0.0031(15) C122 0.020(2) 0.019(2) 0.023(2) -0.0039(17) 0.0011(17) -0.0006(16) C123 0.023(2) 0.025(2) 0.019(2) -0.0018(17) 0.0036(17) 0.0006(18) C124 0.024(2) 0.020(2) 0.026(2) 0.0014(17) 0.0071(18) -0.0024(17) Br13 0.0404(3) 0.0325(3) 0.0218(2) -0.00028(19) -0.00432(19) -0.0018(2) C125 0.018(2) 0.019(2) 0.026(2) -0.0033(17) 0.0030(17) -0.0021(16) C126 0.0143(18) 0.021(2) 0.0177(19) -0.0050(16) 0.0035(15) -0.0029(16) O1W 0.0297(19) 0.032(2) 0.051(2) -0.0138(18) 0.0148(18) -0.0071(17) O1S 0.066(3) 0.051(3) 0.043(2) 0.004(2) 0.021(2) -0.008(2) C1S 0.051(4) 0.057(4) 0.039(3) 0.012(3) 0.002(3) -0.010(3) N1S 0.063(4) 0.081(5) 0.150(8) -0.044(5) 0.028(5) -0.016(4) C1OS 0.131(9) 0.051(5) 0.090(6) -0.019(4) -0.051(6) 0.031(6) C11S 0.065(6) 0.087(7) 0.226(13) 0.062(8) -0.050(7) 0.000(5) _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 Zn12 O102 1.978(3) . ? Zn12 O103 2.005(3) . ? Zn12 O10 2.022(3) . ? Zn12 N102 2.040(3) . ? Zn12 N104 2.293(3) . ? Zn12 Zn11 3.0804(7) . ? Zn11 O101 2.018(3) . ? Zn11 N101 2.061(3) . ? Zn11 O11 2.086(3) . ? Zn11 O103 2.089(3) . ? Zn11 O10 2.113(3) . ? Zn11 N103 2.291(3) . ? O101 C100 1.305(5) . ? O102 C119 1.312(5) . ? O103 C126 1.338(5) . ? N101 C106 1.275(5) . ? N101 C107 1.462(5) . ? N102 C113 1.283(5) . ? N102 C112 1.471(5) . ? N103 C120 1.481(5) . ? N103 C108 1.481(5) . ? N103 C109 1.483(5) . ? N104 C111 1.473(5) . ? N104 C120 1.481(5) . ? N104 C110 1.490(5) . ? O10 C10 1.305(5) . ? O11 C12 1.253(5) . ? C9 C10 1.487(6) . ? C9 H9A 0.9600 . ? C9 H9B 0.9600 . ? C9 H9C 0.9600 . ? C10 C11 1.386(6) . ? C11 C12 1.411(6) . ? C11 H11 0.9300 . ? C12 C13 1.519(6) . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? C100 C101 1.416(6) . ? C100 C105 1.434(6) . ? C101 C102 1.378(6) . ? C101 H101 0.9300 . ? C102 C103 1.396(6) . ? C102 H102 0.9300 . ? C103 C104 1.374(6) . ? C103 Br11 1.905(4) . ? C104 C105 1.406(6) . ? C104 H104 0.9300 . ? C105 C106 1.456(6) . ? C106 H106 0.9300 . ? C107 C108 1.523(6) . ? C107 H10A 0.9700 . ? C107 H10B 0.9700 . ? C108 H10C 0.9700 . ? C108 H10D 0.9700 . ? C109 C110 1.531(6) . ? C109 H10E 0.9700 . ? C109 H10F 0.9700 . ? C110 H11A 0.9700 . ? C110 H11B 0.9700 . ? C111 C112 1.525(6) . ? C111 H11C 0.9700 . ? C111 H11D 0.9700 . ? C112 H11E 0.9700 . ? C112 H11F 0.9700 . ? C113 C114 1.438(6) . ? C113 H113 0.9300 . ? Br12 C116 1.906(5) . ? C114 C115 1.409(6) . ? C114 C119 1.427(6) . ? C115 C116 1.367(6) . ? C115 H115 0.9300 . ? C116 C117 1.390(6) . ? C117 C118 1.371(6) . ? C117 H117 0.9300 . ? C118 C119 1.411(6) . ? C118 H118 0.9300 . ? C120 C121 1.497(6) . ? C120 H120 0.9800 . ? C121 C122 1.397(6) . ? C121 C126 1.411(5) . ? C122 C123 1.381(6) . ? C122 H122 0.9300 . ? C123 C124 1.385(6) . ? C123 Br13 1.912(4) . ? C124 C125 1.390(6) . ? C124 H124 0.9300 . ? C125 C126 1.398(6) . ? C125 H125 0.9300 . ? O1W H1WB 0.77(7) . ? O1W H1WA 0.86(7) . ? O1S C1S 1.402(7) . ? O1S H1S 0.8200 . ? C1S H1S1 0.9600 . ? C1S H1S2 0.9600 . ? C1S H1S3 0.9600 . ? N1S C1OS 1.162(12) . ? C1OS C11S 1.637(15) . ? C11S H11G 0.9600 . ? C11S H11H 0.9600 . ? C11S H11I 0.9600 . ? 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 O102 Zn12 O103 97.26(12) . . ? O102 Zn12 O10 99.77(12) . . ? O103 Zn12 O10 83.25(11) . . ? O102 Zn12 N102 90.58(13) . . ? O103 Zn12 N102 141.65(13) . . ? O10 Zn12 N102 132.37(13) . . ? O102 Zn12 N104 167.88(12) . . ? O103 Zn12 N104 86.88(12) . . ? O10 Zn12 N104 92.02(12) . . ? N102 Zn12 N104 79.28(13) . . ? O102 Zn12 Zn11 111.50(9) . . ? O103 Zn12 Zn11 42.24(8) . . ? O10 Zn12 Zn11 42.99(8) . . ? N102 Zn12 Zn11 157.64(10) . . ? N104 Zn12 Zn11 79.16(8) . . ? O101 Zn11 N101 88.81(12) . . ? O101 Zn11 O11 94.11(12) . . ? N101 Zn11 O11 90.32(13) . . ? O101 Zn11 O103 92.32(11) . . ? N101 Zn11 O103 105.98(12) . . ? O11 Zn11 O103 162.60(11) . . ? O101 Zn11 O10 98.04(11) . . ? N101 Zn11 O10 171.38(13) . . ? O11 Zn11 O10 84.01(12) . . ? O103 Zn11 O10 79.08(11) . . ? O101 Zn11 N103 168.49(12) . . ? N101 Zn11 N103 80.28(13) . . ? O11 Zn11 N103 89.64(12) . . ? O103 Zn11 N103 87.21(12) . . ? O10 Zn11 N103 93.16(12) . . ? O101 Zn11 Zn12 106.04(8) . . ? N101 Zn11 Zn12 141.84(10) . . ? O11 Zn11 Zn12 122.41(9) . . ? O103 Zn11 Zn12 40.19(8) . . ? O10 Zn11 Zn12 40.73(8) . . ? N103 Zn11 Zn12 80.87(9) . . ? C100 O101 Zn11 124.9(3) . . ? C119 O102 Zn12 128.8(3) . . ? C126 O103 Zn12 121.1(2) . . ? C126 O103 Zn11 114.5(2) . . ? Zn12 O103 Zn11 97.57(12) . . ? C106 N101 C107 118.9(4) . . ? C106 N101 Zn11 122.9(3) . . ? C107 N101 Zn11 115.7(3) . . ? C113 N102 C112 118.4(4) . . ? C113 N102 Zn12 125.5(3) . . ? C112 N102 Zn12 115.8(3) . . ? C120 N103 C108 113.7(3) . . ? C120 N103 C109 103.2(3) . . ? C108 N103 C109 110.8(3) . . ? C120 N103 Zn11 113.3(2) . . ? C108 N103 Zn11 104.1(2) . . ? C109 N103 Zn11 112.0(3) . . ? C111 N104 C120 112.3(3) . . ? C111 N104 C110 112.3(3) . . ? C120 N104 C110 104.4(3) . . ? C111 N104 Zn12 103.4(2) . . ? C120 N104 Zn12 114.3(2) . . ? C110 N104 Zn12 110.4(3) . . ? C10 O10 Zn12 136.5(3) . . ? C10 O10 Zn11 122.7(3) . . ? Zn12 O10 Zn11 96.28(12) . . ? C12 O11 Zn11 123.1(3) . . ? C10 C9 H9A 109.5 . . ? C10 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C10 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? O10 C10 C11 122.9(4) . . ? O10 C10 C9 116.9(4) . . ? C11 C10 C9 120.2(4) . . ? C10 C11 C12 125.9(4) . . ? C10 C11 H11 117.1 . . ? C12 C11 H11 117.1 . . ? O11 C12 C11 125.5(4) . . ? O11 C12 C13 116.8(4) . . ? C11 C12 C13 117.7(4) . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? O101 C100 C101 119.2(4) . . ? O101 C100 C105 124.0(4) . . ? C101 C100 C105 116.7(4) . . ? C102 C101 C100 122.7(4) . . ? C102 C101 H101 118.7 . . ? C100 C101 H101 118.7 . . ? C101 C102 C103 119.2(4) . . ? C101 C102 H102 120.4 . . ? C103 C102 H102 120.4 . . ? C104 C103 C102 120.6(4) . . ? C104 C103 Br11 119.3(3) . . ? C102 C103 Br11 120.0(3) . . ? C103 C104 C105 120.9(4) . . ? C103 C104 H104 119.5 . . ? C105 C104 H104 119.5 . . ? C104 C105 C100 119.7(4) . . ? C104 C105 C106 115.7(4) . . ? C100 C105 C106 124.1(4) . . ? N101 C106 C105 125.0(4) . . ? N101 C106 H106 117.5 . . ? C105 C106 H106 117.5 . . ? N101 C107 C108 108.4(4) . . ? N101 C107 H10A 110.0 . . ? C108 C107 H10A 110.0 . . ? N101 C107 H10B 110.0 . . ? C108 C107 H10B 110.0 . . ? H10A C107 H10B 108.4 . . ? N103 C108 C107 113.5(3) . . ? N103 C108 H10C 108.9 . . ? C107 C108 H10C 108.9 . . ? N103 C108 H10D 108.9 . . ? C107 C108 H10D 108.9 . . ? H10C C108 H10D 107.7 . . ? N103 C109 C110 104.7(3) . . ? N103 C109 H10E 110.8 . . ? C110 C109 H10E 110.8 . . ? N103 C109 H10F 110.8 . . ? C110 C109 H10F 110.8 . . ? H10E C109 H10F 108.9 . . ? N104 C110 C109 104.6(3) . . ? N104 C110 H11A 110.8 . . ? C109 C110 H11A 110.8 . . ? N104 C110 H11B 110.8 . . ? C109 C110 H11B 110.8 . . ? H11A C110 H11B 108.9 . . ? N104 C111 C112 109.0(3) . . ? N104 C111 H11C 109.9 . . ? C112 C111 H11C 109.9 . . ? N104 C111 H11D 109.9 . . ? C112 C111 H11D 109.9 . . ? H11C C111 H11D 108.3 . . ? N102 C112 C111 108.1(3) . . ? N102 C112 H11E 110.1 . . ? C111 C112 H11E 110.1 . . ? N102 C112 H11F 110.1 . . ? C111 C112 H11F 110.1 . . ? H11E C112 H11F 108.4 . . ? N102 C113 C114 126.7(4) . . ? N102 C113 H113 116.6 . . ? C114 C113 H113 116.6 . . ? C115 C114 C119 119.2(4) . . ? C115 C114 C113 116.6(4) . . ? C119 C114 C113 124.0(4) . . ? C116 C115 C114 121.3(4) . . ? C116 C115 H115 119.4 . . ? C114 C115 H115 119.4 . . ? C115 C116 C117 120.3(4) . . ? C115 C116 Br12 120.4(4) . . ? C117 C116 Br12 119.2(3) . . ? C118 C117 C116 119.5(4) . . ? C118 C117 H117 120.2 . . ? C116 C117 H117 120.2 . . ? C117 C118 C119 122.6(4) . . ? C117 C118 H118 118.7 . . ? C119 C118 H118 118.7 . . ? O102 C119 C118 119.4(4) . . ? O102 C119 C114 123.5(4) . . ? C118 C119 C114 117.0(4) . . ? N103 C120 N104 101.0(3) . . ? N103 C120 C121 114.6(3) . . ? N104 C120 C121 114.3(3) . . ? N103 C120 H120 108.8 . . ? N104 C120 H120 108.8 . . ? C121 C120 H120 108.8 . . ? C122 C121 C126 119.4(4) . . ? C122 C121 C120 119.7(4) . . ? C126 C121 C120 120.8(4) . . ? C123 C122 C121 120.0(4) . . ? C123 C122 H122 120.0 . . ? C121 C122 H122 120.0 . . ? C122 C123 C124 121.7(4) . . ? C122 C123 Br13 118.2(3) . . ? C124 C123 Br13 120.1(3) . . ? C123 C124 C125 118.5(4) . . ? C123 C124 H124 120.8 . . ? C125 C124 H124 120.8 . . ? C124 C125 C126 121.4(4) . . ? C124 C125 H125 119.3 . . ? C126 C125 H125 119.3 . . ? O103 C126 C125 120.2(4) . . ? O103 C126 C121 120.8(4) . . ? C125 C126 C121 118.9(4) . . ? H1WB O1W H1WA 106(6) . . ? C1S O1S H1S 109.5 . . ? O1S C1S H1S1 109.5 . . ? O1S C1S H1S2 109.5 . . ? H1S1 C1S H1S2 109.5 . . ? O1S C1S H1S3 109.5 . . ? H1S1 C1S H1S3 109.5 . . ? H1S2 C1S H1S3 109.5 . . ? N1S C1OS C11S 178.4(10) . . ? C1OS C11S H11G 109.5 . . ? C1OS C11S H11H 109.5 . . ? H11G C11S H11H 109.5 . . ? C1OS C11S H11I 109.5 . . ? H11G C11S H11I 109.5 . . ? H11H C11S H11I 109.5 . . ? 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 O102 Zn12 Zn11 O101 -2.57(13) . . . . ? O103 Zn12 Zn11 O101 74.03(15) . . . . ? O10 Zn12 Zn11 O101 -83.64(15) . . . . ? N102 Zn12 Zn11 O101 -173.1(3) . . . . ? N104 Zn12 Zn11 O101 171.41(13) . . . . ? O102 Zn12 Zn11 N101 -111.91(19) . . . . ? O103 Zn12 Zn11 N101 -35.3(2) . . . . ? O10 Zn12 Zn11 N101 167.0(2) . . . . ? N102 Zn12 Zn11 N101 77.6(3) . . . . ? N104 Zn12 Zn11 N101 62.07(18) . . . . ? O102 Zn12 Zn11 O11 103.15(14) . . . . ? O103 Zn12 Zn11 O11 179.75(16) . . . . ? O10 Zn12 Zn11 O11 22.08(16) . . . . ? N102 Zn12 Zn11 O11 -67.3(3) . . . . ? N104 Zn12 Zn11 O11 -82.87(13) . . . . ? O102 Zn12 Zn11 O103 -76.60(15) . . . . ? O10 Zn12 Zn11 O103 -157.67(17) . . . . ? N102 Zn12 Zn11 O103 112.9(3) . . . . ? N104 Zn12 Zn11 O103 97.37(15) . . . . ? O102 Zn12 Zn11 O10 81.07(16) . . . . ? O103 Zn12 Zn11 O10 157.67(17) . . . . ? N102 Zn12 Zn11 O10 -89.4(3) . . . . ? N104 Zn12 Zn11 O10 -104.95(15) . . . . ? O102 Zn12 Zn11 N103 -173.14(13) . . . . ? O103 Zn12 Zn11 N103 -96.53(15) . . . . ? O10 Zn12 Zn11 N103 105.79(15) . . . . ? N102 Zn12 Zn11 N103 16.4(3) . . . . ? N104 Zn12 Zn11 N103 0.84(13) . . . . ? N101 Zn11 O101 C100 -29.8(3) . . . . ? O11 Zn11 O101 C100 60.4(3) . . . . ? O103 Zn11 O101 C100 -135.8(3) . . . . ? O10 Zn11 O101 C100 144.9(3) . . . . ? N103 Zn11 O101 C100 -48.4(8) . . . . ? Zn12 Zn11 O101 C100 -174.2(3) . . . . ? O103 Zn12 O102 C119 132.6(3) . . . . ? O10 Zn12 O102 C119 -143.0(3) . . . . ? N102 Zn12 O102 C119 -9.7(4) . . . . ? N104 Zn12 O102 C119 23.2(8) . . . . ? Zn11 Zn12 O102 C119 173.9(3) . . . . ? O102 Zn12 O103 C126 -121.2(3) . . . . ? O10 Zn12 O103 C126 139.7(3) . . . . ? N102 Zn12 O103 C126 -21.0(4) . . . . ? N104 Zn12 O103 C126 47.3(3) . . . . ? Zn11 Zn12 O103 C126 124.6(3) . . . . ? O102 Zn12 O103 Zn11 114.16(12) . . . . ? O10 Zn12 O103 Zn11 15.12(11) . . . . ? N102 Zn12 O103 Zn11 -145.62(17) . . . . ? N104 Zn12 O103 Zn11 -77.29(12) . . . . ? O101 Zn11 O103 C126 118.4(3) . . . . ? N101 Zn11 O103 C126 29.0(3) . . . . ? O11 Zn11 O103 C126 -129.9(4) . . . . ? O10 Zn11 O103 C126 -143.9(3) . . . . ? N103 Zn11 O103 C126 -50.1(3) . . . . ? Zn12 Zn11 O103 C126 -129.2(3) . . . . ? O101 Zn11 O103 Zn12 -112.37(12) . . . . ? N101 Zn11 O103 Zn12 158.20(12) . . . . ? O11 Zn11 O103 Zn12 -0.7(4) . . . . ? O10 Zn11 O103 Zn12 -14.62(11) . . . . ? N103 Zn11 O103 Zn12 79.14(13) . . . . ? O101 Zn11 N101 C106 32.2(3) . . . . ? O11 Zn11 N101 C106 -61.9(3) . . . . ? O103 Zn11 N101 C106 124.3(3) . . . . ? N103 Zn11 N101 C106 -151.5(4) . . . . ? Zn12 Zn11 N101 C106 147.1(3) . . . . ? O101 Zn11 N101 C107 -165.9(3) . . . . ? O11 Zn11 N101 C107 100.0(3) . . . . ? O103 Zn11 N101 C107 -73.8(3) . . . . ? N103 Zn11 N101 C107 10.4(3) . . . . ? Zn12 Zn11 N101 C107 -51.0(4) . . . . ? O102 Zn12 N102 C113 4.9(4) . . . . ? O103 Zn12 N102 C113 -97.7(4) . . . . ? O10 Zn12 N102 C113 108.7(4) . . . . ? N104 Zn12 N102 C113 -168.5(4) . . . . ? Zn11 Zn12 N102 C113 176.0(2) . . . . ? O102 Zn12 N102 C112 178.3(3) . . . . ? O103 Zn12 N102 C112 75.8(4) . . . . ? O10 Zn12 N102 C112 -77.9(3) . . . . ? N104 Zn12 N102 C112 5.0(3) . . . . ? Zn11 Zn12 N102 C112 -10.6(5) . . . . ? N101 Zn11 N103 C120 -109.1(3) . . . . ? O11 Zn11 N103 C120 160.6(3) . . . . ? O103 Zn11 N103 C120 -2.3(3) . . . . ? O10 Zn11 N103 C120 76.6(3) . . . . ? Zn12 Zn11 N103 C120 37.6(2) . . . . ? O101 Zn11 N103 C108 33.8(7) . . . . ? N101 Zn11 N103 C108 15.0(3) . . . . ? O11 Zn11 N103 C108 -75.4(3) . . . . ? O103 Zn11 N103 C108 121.7(3) . . . . ? O10 Zn11 N103 C108 -159.4(3) . . . . ? Zn12 Zn11 N103 C108 161.7(3) . . . . ? O101 Zn11 N103 C109 153.6(5) . . . . ? N101 Zn11 N103 C109 134.7(3) . . . . ? O11 Zn11 N103 C109 44.4(3) . . . . ? O103 Zn11 N103 C109 -118.5(3) . . . . ? O10 Zn11 N103 C109 -39.6(3) . . . . ? Zn12 Zn11 N103 C109 -78.6(3) . . . . ? O102 Zn12 N104 C111 -10.2(7) . . . . ? O103 Zn12 N104 C111 -120.6(2) . . . . ? O10 Zn12 N104 C111 156.3(2) . . . . ? N102 Zn12 N104 C111 23.5(2) . . . . ? Zn11 Zn12 N104 C111 -162.5(2) . . . . ? O102 Zn12 N104 C120 112.2(6) . . . . ? O103 Zn12 N104 C120 1.8(3) . . . . ? O10 Zn12 N104 C120 -81.3(3) . . . . ? N102 Zn12 N104 C120 145.9(3) . . . . ? Zn11 Zn12 N104 C120 -40.1(2) . . . . ? O102 Zn12 N104 C110 -130.5(6) . . . . ? O103 Zn12 N104 C110 119.1(3) . . . . ? O10 Zn12 N104 C110 36.0(3) . . . . ? N102 Zn12 N104 C110 -96.8(3) . . . . ? Zn11 Zn12 N104 C110 77.2(2) . . . . ? O101 Zn11 N103 C120 -90.2(6) . . . . ? O102 Zn12 O10 C10 43.7(4) . . . . ? O103 Zn12 O10 C10 140.0(4) . . . . ? N102 Zn12 O10 C10 -56.1(4) . . . . ? N104 Zn12 O10 C10 -133.4(4) . . . . ? Zn11 Zn12 O10 C10 154.9(5) . . . . ? O102 Zn12 O10 Zn11 -111.15(12) . . . . ? O103 Zn12 O10 Zn11 -14.90(11) . . . . ? N102 Zn12 O10 Zn11 149.01(14) . . . . ? N104 Zn12 O10 Zn11 71.71(12) . . . . ? O101 Zn11 O10 C10 -54.4(3) . . . . ? O11 Zn11 O10 C10 39.0(3) . . . . ? O103 Zn11 O10 C10 -145.2(3) . . . . ? N103 Zn11 O10 C10 128.3(3) . . . . ? Zn12 Zn11 O10 C10 -159.7(4) . . . . ? O101 Zn11 O10 Zn12 105.28(12) . . . . ? O11 Zn11 O10 Zn12 -161.39(13) . . . . ? O103 Zn11 O10 Zn12 14.46(11) . . . . ? N103 Zn11 O10 Zn12 -72.08(13) . . . . ? O101 Zn11 O11 C12 59.7(3) . . . . ? N101 Zn11 O11 C12 148.5(3) . . . . ? O103 Zn11 O11 C12 -51.7(6) . . . . ? O10 Zn11 O11 C12 -38.0(3) . . . . ? N103 Zn11 O11 C12 -131.2(3) . . . . ? Zn12 Zn11 O11 C12 -52.3(4) . . . . ? Zn12 O10 C10 C11 -177.9(3) . . . . ? Zn11 O10 C10 C11 -28.0(6) . . . . ? Zn12 O10 C10 C9 2.2(6) . . . . ? Zn11 O10 C10 C9 152.0(3) . . . . ? O10 C10 C11 C12 -0.7(8) . . . . ? C9 C10 C11 C12 179.3(5) . . . . ? Zn11 O11 C12 C11 26.3(6) . . . . ? Zn11 O11 C12 C13 -154.8(3) . . . . ? C10 C11 C12 O11 1.9(8) . . . . ? C10 C11 C12 C13 -176.9(5) . . . . ? Zn11 O101 C100 C101 -167.6(3) . . . . ? Zn11 O101 C100 C105 15.8(6) . . . . ? O101 C100 C101 C102 -179.1(4) . . . . ? C105 C100 C101 C102 -2.3(6) . . . . ? C100 C101 C102 C103 -0.9(6) . . . . ? C101 C102 C103 C104 2.5(6) . . . . ? C101 C102 C103 Br11 179.3(3) . . . . ? C102 C103 C104 C105 -0.7(6) . . . . ? Br11 C103 C104 C105 -177.5(3) . . . . ? C103 C104 C105 C100 -2.7(6) . . . . ? C103 C104 C105 C106 170.0(4) . . . . ? O101 C100 C105 C104 -179.3(4) . . . . ? C101 C100 C105 C104 4.0(6) . . . . ? O101 C100 C105 C106 8.7(7) . . . . ? C101 C100 C105 C106 -168.0(4) . . . . ? C107 N101 C106 C105 177.6(4) . . . . ? Zn11 N101 C106 C105 -21.1(6) . . . . ? C104 C105 C106 N101 -177.6(4) . . . . ? C100 C105 C106 N101 -5.3(7) . . . . ? C106 N101 C107 C108 129.3(4) . . . . ? Zn11 N101 C107 C108 -33.4(4) . . . . ? C120 N103 C108 C107 85.8(4) . . . . ? C109 N103 C108 C107 -158.6(4) . . . . ? Zn11 N103 C108 C107 -38.0(4) . . . . ? N101 C107 C108 N103 48.6(5) . . . . ? C120 N103 C109 C110 -31.5(4) . . . . ? C108 N103 C109 C110 -153.6(3) . . . . ? Zn11 N103 C109 C110 90.6(3) . . . . ? C111 N104 C110 C109 145.5(3) . . . . ? C120 N104 C110 C109 23.6(4) . . . . ? Zn12 N104 C110 C109 -99.7(3) . . . . ? N103 C109 C110 N104 4.9(4) . . . . ? C120 N104 C111 C112 -170.8(3) . . . . ? C110 N104 C111 C112 71.9(4) . . . . ? Zn12 N104 C111 C112 -47.1(3) . . . . ? C113 N102 C112 C111 141.7(4) . . . . ? Zn12 N102 C112 C111 -32.2(4) . . . . ? N104 C111 C112 N102 54.1(4) . . . . ? C112 N102 C113 C114 -174.0(4) . . . . ? Zn12 N102 C113 C114 -0.7(6) . . . . ? N102 C113 C114 C115 173.8(4) . . . . ? N102 C113 C114 C119 -1.7(7) . . . . ? C119 C114 C115 C116 1.6(6) . . . . ? C113 C114 C115 C116 -174.1(4) . . . . ? C114 C115 C116 C117 -1.7(7) . . . . ? C114 C115 C116 Br12 175.8(3) . . . . ? C115 C116 C117 C118 0.4(7) . . . . ? Br12 C116 C117 C118 -177.2(3) . . . . ? C116 C117 C118 C119 1.1(7) . . . . ? Zn12 O102 C119 C118 -168.0(3) . . . . ? Zn12 O102 C119 C114 10.4(6) . . . . ? C117 C118 C119 O102 177.3(4) . . . . ? C117 C118 C119 C114 -1.1(7) . . . . ? C115 C114 C119 O102 -178.6(4) . . . . ? C113 C114 C119 O102 -3.3(7) . . . . ? C115 C114 C119 C118 -0.2(6) . . . . ? C113 C114 C119 C118 175.1(4) . . . . ? C108 N103 C120 N104 166.3(3) . . . . ? C109 N103 C120 N104 46.3(4) . . . . ? Zn11 N103 C120 N104 -75.0(3) . . . . ? C108 N103 C120 C121 -70.2(4) . . . . ? C109 N103 C120 C121 169.7(3) . . . . ? Zn11 N103 C120 C121 48.4(4) . . . . ? C111 N104 C120 N103 -165.1(3) . . . . ? C110 N104 C120 N103 -43.2(4) . . . . ? Zn12 N104 C120 N103 77.5(3) . . . . ? C111 N104 C120 C121 71.2(4) . . . . ? C110 N104 C120 C121 -166.9(3) . . . . ? Zn12 N104 C120 C121 -46.2(4) . . . . ? N103 C120 C121 C122 119.8(4) . . . . ? N104 C120 C121 C122 -124.2(4) . . . . ? N103 C120 C121 C126 -57.0(5) . . . . ? N104 C120 C121 C126 58.9(5) . . . . ? C126 C121 C122 C123 2.5(6) . . . . ? C120 C121 C122 C123 -174.4(4) . . . . ? C121 C122 C123 C124 0.4(6) . . . . ? C121 C122 C123 Br13 179.7(3) . . . . ? C122 C123 C124 C125 -1.6(6) . . . . ? Br13 C123 C124 C125 179.0(3) . . . . ? C123 C124 C125 C126 0.1(6) . . . . ? Zn12 O103 C126 C125 128.0(3) . . . . ? Zn11 O103 C126 C125 -115.7(4) . . . . ? Zn12 O103 C126 C121 -53.5(5) . . . . ? Zn11 O103 C126 C121 62.8(4) . . . . ? C124 C125 C126 O103 -178.7(4) . . . . ? C124 C125 C126 C121 2.7(6) . . . . ? C122 C121 C126 O103 177.5(4) . . . . ? C120 C121 C126 O103 -5.7(6) . . . . ? C122 C121 C126 C125 -4.0(6) . . . . ? C120 C121 C126 C125 172.9(4) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1W H1WB O102 0.77(7) 2.00(7) 2.771(5) 171(7) . O1W H1WA O101 0.86(7) 1.89(7) 2.756(5) 176(6) . O1S H1S O1W 0.82 2.09 2.813(6) 146.6 . _diffrn_measured_fraction_theta_max 0.967 _diffrn_reflns_theta_full 28.33 _diffrn_measured_fraction_theta_full 0.967 _refine_diff_density_max 1.022 _refine_diff_density_min -0.844 _refine_diff_density_rms 0.122