# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Kang, Sang Ook' _publ_contact_author_email sangok@korea.ac.kr _publ_section_title ; Charge-compensated Zn metallocenes with s-/p-chelating carboranyl ligands for the formation of constrained geometry Ru(II) and Ni(II) complexes ; loop_ _publ_author_name J.D.Lee W.S.Han T.J.Kim S.H.Kim S.O.Kang # Attachment 'Compound-5.cif' data_kor591a _database_code_depnum_ccdc_archive 'CCDC 772118' #TrackingRef 'Compound-5.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C20 H52 B18 N2 Zn3' _chemical_formula_weight 711.33 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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Pbcn loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' '-x, y, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' 'x, -y, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 14.811(5) _cell_length_b 19.090(7) _cell_length_c 13.027(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3683(2) _cell_formula_units_Z 4 _cell_measurement_temperature 233(2) _cell_measurement_reflns_used 1970 _cell_measurement_theta_min 2.339 _cell_measurement_theta_max 19.32 _exptl_crystal_description rod _exptl_crystal_colour colorless _exptl_crystal_size_max 0.46 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.283 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1464 _exptl_absorpt_coefficient_mu 1.955 _exptl_absorpt_correction_type 'multi scan' _exptl_absorpt_correction_T_min 0.4667 _exptl_absorpt_correction_T_max 0.7715 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 233(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 'Bruker SMART 1000 CCD diffractometer' _diffrn_measurement_method \w-scans _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 25547 _diffrn_reflns_av_R_equivalents 0.1176 _diffrn_reflns_av_sigmaI/netI 0.1199 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.13 _diffrn_reflns_theta_max 28.33 _reflns_number_total 4578 _reflns_number_gt 2121 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 1999)' _computing_cell_refinement 'SMART (Bruker, 1999)' _computing_data_reduction 'SAINT-Plus (Bruker, 1999)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.1142P)^2^+5.6750P] 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 fixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0037(8) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 4578 _refine_ls_number_parameters 204 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1591 _refine_ls_R_factor_gt 0.0663 _refine_ls_wR_factor_ref 0.2504 _refine_ls_wR_factor_gt 0.1708 _refine_ls_goodness_of_fit_ref 1.018 _refine_ls_restrained_S_all 1.018 _refine_ls_shift/su_max 0.000 _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 0.5000 0.5000 0.5000 0.0374(3) Uani 1 2 d S . . Zn2 Zn 0.76677(6) 0.38411(4) 0.54251(7) 0.0543(3) Uani 1 1 d . . . N N 0.7074(4) 0.3472(3) 0.4097(4) 0.0425(13) Uani 1 1 d . . . B1 B 0.7641(5) 0.5920(4) 0.4268(6) 0.0449(18) Uani 1 1 d . . . H1 H 0.8286 0.6211 0.4187 0.054 Uiso 1 1 calc R . . B2 B 0.7260(5) 0.5310(4) 0.3331(6) 0.0465(18) Uani 1 1 d . . . H2 H 0.7649 0.5187 0.2626 0.056 Uiso 1 1 calc R . . B3 B 0.7598(5) 0.5015(4) 0.4549(6) 0.0371(15) Uani 1 1 d . . . H3 H 0.8223 0.4701 0.4644 0.045 Uiso 1 1 calc R . . B4 B 0.7235(5) 0.5621(4) 0.5484(5) 0.0401(16) Uani 1 1 d . . . H4 H 0.7629 0.5705 0.6198 0.048 Uiso 1 1 calc R . . B5 B 0.6649(6) 0.6304(4) 0.4826(6) 0.0468(19) Uani 1 1 d . . . H5 H 0.6648 0.6855 0.5100 0.056 Uiso 1 1 calc R . . B6 B 0.6673(5) 0.6108(4) 0.3504(6) 0.0434(17) Uani 1 1 d . . . H6 H 0.6683 0.6520 0.2902 0.052 Uiso 1 1 calc R . . B9 B 0.6587(5) 0.4848(4) 0.5256(6) 0.0381(16) Uiso 1 1 d . . . H9 H 0.661(3) 0.438(2) 0.576(4) 0.020(12) Uiso 1 1 d . . . B10 B 0.6042(5) 0.5669(4) 0.5504(6) 0.0420(17) Uani 1 1 d . . . H10 H 0.5723 0.5816 0.6245 0.050 Uiso 1 1 calc R . . B11 B 0.5689(5) 0.5935(4) 0.4237(6) 0.0439(17) Uani 1 1 d . . . H11 H 0.5079 0.6232 0.4002 0.053 Uiso 1 1 calc R . . C7 C 0.6111(4) 0.5337(3) 0.3443(5) 0.0384(14) Uiso 1 1 d . . . H7 H 0.5539 0.5115 0.2999 0.046 Uiso 1 1 calc R . . C8 C 0.6591(4) 0.4733(3) 0.4025(4) 0.0327(13) Uani 1 1 d . . . C12 C 0.6480(5) 0.4000(3) 0.3577(5) 0.0463(16) Uani 1 1 d . . . H12A H 0.5848 0.3855 0.3646 0.056 Uiso 1 1 calc R . . H12B H 0.6625 0.4012 0.2843 0.056 Uiso 1 1 calc R . . C13 C 0.7814(5) 0.3254(5) 0.3404(6) 0.069(2) Uani 1 1 d . . . H13A H 0.7560 0.3058 0.2780 0.103 Uiso 1 1 calc R . . H13B H 0.8182 0.2904 0.3743 0.103 Uiso 1 1 calc R . . H13C H 0.8183 0.3657 0.3235 0.103 Uiso 1 1 calc R . . C14 C 0.6534(6) 0.2838(4) 0.4348(7) 0.071(2) Uani 1 1 d . . . H14A H 0.6071 0.2959 0.4845 0.106 Uiso 1 1 calc R . . H14B H 0.6926 0.2482 0.4635 0.106 Uiso 1 1 calc R . . H14C H 0.6251 0.2661 0.3729 0.106 Uiso 1 1 calc R . . C15 C 0.8473(6) 0.3404(5) 0.6415(6) 0.076(3) Uani 1 1 d . . . H15A H 0.8519 0.3715 0.7011 0.092 Uiso 1 1 calc R . . H15B H 0.8190 0.2969 0.6650 0.092 Uiso 1 1 calc R . . C16 C 0.9408(7) 0.3235(7) 0.6064(8) 0.111(4) Uani 1 1 d . . . H16A H 0.9380 0.2901 0.5504 0.167 Uiso 1 1 calc R . . H16B H 0.9747 0.3034 0.6629 0.167 Uiso 1 1 calc R . . H16C H 0.9703 0.3659 0.5831 0.167 Uiso 1 1 calc R . . C18 C 0.0216(7) 0.4129(7) 0.3010(9) 0.112(4) Uani 1 1 d . . . H18 H 0.0343 0.4550 0.3355 0.134 Uiso 1 1 calc R . . C19 C 0.0421(7) 0.3505(8) 0.3429(9) 0.100(3) Uani 1 1 d . . . H19 H 0.0725 0.3490 0.4062 0.120 Uiso 1 1 calc R . . C20 C 0.0201(6) 0.2906(6) 0.2963(8) 0.097(3) Uani 1 1 d . . . H20 H 0.0331 0.2477 0.3286 0.117 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 0.0355(5) 0.0358(5) 0.0410(6) -0.0013(4) 0.0024(5) -0.0027(4) Zn2 0.0527(6) 0.0578(6) 0.0523(6) 0.0085(4) -0.0060(4) 0.0137(4) N 0.044(3) 0.035(3) 0.048(3) 0.004(2) 0.006(3) 0.008(2) B1 0.038(4) 0.048(4) 0.048(4) 0.010(3) 0.005(3) -0.012(3) B2 0.051(5) 0.047(4) 0.041(4) 0.006(3) 0.007(4) -0.005(4) B3 0.033(3) 0.040(4) 0.038(4) 0.001(3) -0.001(3) -0.002(3) B4 0.042(4) 0.040(4) 0.038(4) -0.005(3) -0.002(3) -0.010(3) B5 0.057(5) 0.028(4) 0.055(5) -0.002(3) 0.012(4) -0.002(3) B6 0.050(4) 0.034(4) 0.046(4) 0.007(3) 0.001(3) -0.002(3) B10 0.036(4) 0.040(4) 0.050(4) -0.005(3) 0.005(3) -0.005(3) B11 0.043(4) 0.032(4) 0.056(4) 0.006(3) 0.000(4) -0.002(3) C8 0.038(3) 0.028(3) 0.033(3) 0.003(2) -0.001(3) 0.000(2) C12 0.053(4) 0.041(4) 0.045(4) -0.001(3) -0.008(3) 0.005(3) C13 0.053(5) 0.084(6) 0.068(5) -0.023(4) 0.007(4) 0.020(4) C14 0.066(5) 0.045(4) 0.101(7) 0.018(4) -0.009(5) -0.010(4) C15 0.067(5) 0.106(7) 0.056(5) 0.005(5) 0.004(4) 0.030(5) C16 0.081(7) 0.165(11) 0.087(7) -0.030(7) -0.012(6) 0.050(7) C18 0.083(9) 0.107(8) 0.145(12) -0.032(8) 0.054(8) -0.027(7) C19 0.069(7) 0.152(11) 0.078(7) -0.005(8) 0.006(6) -0.024(8) C20 0.068(7) 0.111(8) 0.113(10) 0.034(7) 0.015(6) 0.003(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 B10 2.108(7) . ? Zn1 B10 2.108(7) 5_666 ? Zn1 B11 2.283(7) . ? Zn1 B11 2.283(7) 5_666 ? Zn1 B9 2.392(8) 5_666 ? Zn1 B9 2.392(8) . ? Zn2 C15 1.944(8) . ? Zn2 N 2.065(6) . ? Zn2 B9 2.511(7) . ? Zn2 B3 2.517(7) . ? Zn2 H9 1.92(5) . ? N C13 1.479(8) . ? N C14 1.487(8) . ? N C12 1.500(8) . ? B1 B3 1.768(10) . ? B1 B2 1.779(11) . ? B1 B6 1.782(11) . ? B1 B4 1.788(10) . ? B1 B5 1.796(11) . ? B1 H1 1.1100 . ? B2 C7 1.708(10) . ? B2 C8 1.734(9) . ? B2 B3 1.756(10) . ? B2 B6 1.769(11) . ? B2 H2 1.1100 . ? B3 C8 1.726(9) . ? B3 B4 1.763(10) . ? B3 B9 1.786(10) . ? B3 H3 1.1100 . ? B4 B10 1.770(10) . ? B4 B9 1.785(10) . ? B4 B5 1.786(11) . ? B4 H4 1.1100 . ? B5 B10 1.749(10) . ? B5 B11 1.763(12) . ? B5 B6 1.762(11) . ? B5 H5 1.1100 . ? B6 C7 1.692(9) . ? B6 B11 1.773(11) . ? B6 H6 1.1100 . ? B9 C8 1.620(9) . ? B9 B10 1.793(10) . ? B9 H9 1.11(5) . ? B10 B11 1.804(11) . ? B10 H10 1.1100 . ? B11 C7 1.662(10) . ? B11 H11 1.1100 . ? C7 C8 1.552(8) . ? C7 H7 1.1100 . ? C8 C12 1.525(8) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C13 H13C 0.9700 . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C14 H14C 0.9700 . ? C15 C16 1.494(12) . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C16 H16C 0.9700 . ? C18 C19 1.345(16) . ? C18 C18 1.47(2) 3 ? C18 H18 0.9400 . ? C19 C20 1.335(15) . ? C19 H19 0.9400 . ? C20 C20 1.34(2) 3 ? C20 H20 0.9400 . ? 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 B10 Zn1 B10 180.000(1) . 5_666 ? B10 Zn1 B11 48.3(3) . . ? B10 Zn1 B11 131.7(3) 5_666 . ? B10 Zn1 B11 131.7(3) . 5_666 ? B10 Zn1 B11 48.3(3) 5_666 5_666 ? B11 Zn1 B11 180.000(1) . 5_666 ? B10 Zn1 B9 133.6(3) . 5_666 ? B10 Zn1 B9 46.4(3) 5_666 5_666 ? B11 Zn1 B9 106.5(3) . 5_666 ? B11 Zn1 B9 73.5(3) 5_666 5_666 ? B10 Zn1 B9 46.4(3) . . ? B10 Zn1 B9 133.6(3) 5_666 . ? B11 Zn1 B9 73.5(3) . . ? B11 Zn1 B9 106.5(3) 5_666 . ? B9 Zn1 B9 180.0(3) 5_666 . ? C15 Zn2 N 132.1(3) . . ? C15 Zn2 B9 141.0(3) . . ? N Zn2 B9 85.2(2) . . ? C15 Zn2 B3 135.1(3) . . ? N Zn2 B3 84.6(2) . . ? B9 Zn2 B3 41.6(2) . . ? C15 Zn2 H9 125.3(14) . . ? N Zn2 H9 91.6(14) . . ? B9 Zn2 H9 24.6(14) . . ? B3 Zn2 H9 65.9(14) . . ? C13 N C14 107.7(6) . . ? C13 N C12 110.4(5) . . ? C14 N C12 109.3(5) . . ? C13 N Zn2 106.9(4) . . ? C14 N Zn2 108.8(5) . . ? C12 N Zn2 113.6(4) . . ? B3 B1 B2 59.4(4) . . ? B3 B1 B6 106.5(5) . . ? B2 B1 B6 59.6(4) . . ? B3 B1 B4 59.4(4) . . ? B2 B1 B4 106.9(5) . . ? B6 B1 B4 106.8(5) . . ? B3 B1 B5 106.6(5) . . ? B2 B1 B5 106.6(6) . . ? B6 B1 B5 59.0(4) . . ? B4 B1 B5 59.8(4) . . ? B3 B1 H1 122.6 . . ? B2 B1 H1 122.4 . . ? B6 B1 H1 122.6 . . ? B4 B1 H1 122.2 . . ? B5 B1 H1 122.6 . . ? C7 B2 C8 53.6(4) . . ? C7 B2 B3 102.5(5) . . ? C8 B2 B3 59.3(4) . . ? C7 B2 B6 58.2(4) . . ? C8 B2 B6 101.5(5) . . ? B3 B2 B6 107.5(5) . . ? C7 B2 B1 103.7(5) . . ? C8 B2 B1 103.9(5) . . ? B3 B2 B1 60.0(4) . . ? B6 B2 B1 60.3(4) . . ? C7 B2 H2 126.5 . . ? C8 B2 H2 126.4 . . ? B3 B2 H2 122.2 . . ? B6 B2 H2 122.8 . . ? B1 B2 H2 122.8 . . ? C8 B3 B2 59.7(4) . . ? C8 B3 B4 102.4(5) . . ? B2 B3 B4 109.1(5) . . ? C8 B3 B1 104.7(5) . . ? B2 B3 B1 60.6(4) . . ? B4 B3 B1 60.8(4) . . ? C8 B3 B9 54.9(4) . . ? B2 B3 B9 106.5(5) . . ? B4 B3 B9 60.4(4) . . ? B1 B3 B9 108.2(5) . . ? C8 B3 Zn2 86.4(3) . . ? B2 B3 Zn2 134.9(4) . . ? B4 B3 Zn2 106.5(4) . . ? B1 B3 Zn2 164.4(5) . . ? B9 B3 Zn2 69.0(3) . . ? C8 B3 H3 126.5 . . ? B2 B3 H3 120.8 . . ? B4 B3 H3 122.2 . . ? B1 B3 H3 121.5 . . ? B9 B3 H3 123.0 . . ? Zn2 B3 H3 55.5 . . ? B3 B4 B10 110.4(5) . . ? B3 B4 B9 60.4(4) . . ? B10 B4 B9 60.6(4) . . ? B3 B4 B5 107.2(5) . . ? B10 B4 B5 58.9(4) . . ? B9 B4 B5 105.2(5) . . ? B3 B4 B1 59.7(4) . . ? B10 B4 B1 109.4(5) . . ? B9 B4 B1 107.3(5) . . ? B5 B4 B1 60.3(4) . . ? B3 B4 H4 120.9 . . ? B10 B4 H4 120.3 . . ? B9 B4 H4 122.8 . . ? B5 B4 H4 123.5 . . ? B1 B4 H4 121.4 . . ? B10 B5 B11 61.8(4) . . ? B10 B5 B6 110.9(5) . . ? B11 B5 B6 60.4(4) . . ? B10 B5 B4 60.1(4) . . ? B11 B5 B4 108.0(5) . . ? B6 B5 B4 107.7(5) . . ? B10 B5 B1 110.0(5) . . ? B11 B5 B1 108.7(5) . . ? B6 B5 B1 60.1(4) . . ? B4 B5 B1 59.9(4) . . ? B10 B5 H5 119.5 . . ? B11 B5 H5 121.2 . . ? B6 B5 H5 121.1 . . ? B4 B5 H5 122.5 . . ? B1 B5 H5 121.2 . . ? C7 B6 B5 102.7(5) . . ? C7 B6 B2 59.1(4) . . ? B5 B6 B2 108.5(5) . . ? C7 B6 B11 57.2(4) . . ? B5 B6 B11 59.8(5) . . ? B2 B6 B11 108.2(5) . . ? C7 B6 B1 104.3(5) . . ? B5 B6 B1 60.9(5) . . ? B2 B6 B1 60.1(4) . . ? B11 B6 B1 108.9(5) . . ? C7 B6 H6 126.1 . . ? B5 B6 H6 122.6 . . ? B2 B6 H6 120.9 . . ? B11 B6 H6 121.6 . . ? B1 B6 H6 121.7 . . ? C8 B9 B4 105.9(5) . . ? C8 B9 B3 60.7(4) . . ? B4 B9 B3 59.2(4) . . ? C8 B9 B10 107.4(5) . . ? B4 B9 B10 59.3(4) . . ? B3 B9 B10 108.3(5) . . ? C8 B9 Zn1 83.2(4) . . ? B4 B9 Zn1 116.8(4) . . ? B3 B9 Zn1 136.9(4) . . ? B10 B9 Zn1 58.4(3) . . ? C8 B9 Zn2 88.9(4) . . ? B4 B9 Zn2 106.0(4) . . ? B3 B9 Zn2 69.4(3) . . ? B10 B9 Zn2 160.2(5) . . ? Zn1 B9 Zn2 137.0(3) . . ? C8 B9 H9 119(2) . . ? B4 B9 H9 123(3) . . ? B3 B9 H9 115(3) . . ? B10 B9 H9 128(3) . . ? Zn1 B9 H9 102(3) . . ? Zn2 B9 H9 46(3) . . ? B5 B10 B4 61.0(4) . . ? B5 B10 B9 106.4(5) . . ? B4 B10 B9 60.1(4) . . ? B5 B10 B11 59.5(4) . . ? B4 B10 B11 106.9(5) . . ? B9 B10 B11 102.2(5) . . ? B5 B10 Zn1 129.7(5) . . ? B4 B10 Zn1 134.0(5) . . ? B9 B10 Zn1 75.2(3) . . ? B11 B10 Zn1 70.9(3) . . ? B5 B10 H10 118.9 . . ? B4 B10 H10 116.8 . . ? B9 B10 H10 124.6 . . ? B11 B10 H10 127.0 . . ? Zn1 B10 H10 96.5 . . ? C7 B11 B5 104.0(5) . . ? C7 B11 B6 58.9(4) . . ? B5 B11 B6 59.8(4) . . ? C7 B11 B10 105.5(5) . . ? B5 B11 B10 58.7(4) . . ? B6 B11 B10 107.9(5) . . ? C7 B11 Zn1 84.4(4) . . ? B5 B11 Zn1 118.9(5) . . ? B6 B11 Zn1 138.4(5) . . ? B10 B11 Zn1 60.8(3) . . ? C7 B11 H11 119.1 . . ? B5 B11 H11 124.8 . . ? B6 B11 H11 115.1 . . ? B10 B11 H11 129.1 . . ? Zn1 B11 H11 99.0 . . ? C8 C7 B11 112.3(5) . . ? C8 C7 B6 113.5(5) . . ? B11 C7 B6 63.8(4) . . ? C8 C7 B2 64.1(4) . . ? B11 C7 B2 116.7(5) . . ? B6 C7 B2 62.7(4) . . ? C8 C7 H7 108.7 . . ? B11 C7 H7 107.4 . . ? B6 C7 H7 137.0 . . ? B2 C7 H7 134.8 . . ? C12 C8 C7 116.4(5) . . ? C12 C8 B9 120.2(5) . . ? C7 C8 B9 112.4(5) . . ? C12 C8 B3 122.1(5) . . ? C7 C8 B3 110.9(5) . . ? B9 C8 B3 64.4(4) . . ? C12 C8 B2 116.4(5) . . ? C7 C8 B2 62.3(4) . . ? B9 C8 B2 115.6(5) . . ? B3 C8 B2 61.0(4) . . ? N C12 C8 112.3(5) . . ? N C12 H12A 109.1 . . ? C8 C12 H12A 109.1 . . ? N C12 H12B 109.1 . . ? C8 C12 H12B 109.1 . . ? H12A C12 H12B 107.9 . . ? N C13 H13A 109.5 . . ? N C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? N C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? N C14 H14A 109.5 . . ? N C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? N C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C16 C15 Zn2 117.3(6) . . ? C16 C15 H15A 108.0 . . ? Zn2 C15 H15A 108.0 . . ? C16 C15 H15B 108.0 . . ? Zn2 C15 H15B 108.0 . . ? H15A C15 H15B 107.2 . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C19 C18 C18 117.6(7) . 3 ? C19 C18 H18 121.2 . . ? C18 C18 H18 121.2 3 . ? C20 C19 C18 121.2(12) . . ? C20 C19 H19 119.4 . . ? C18 C19 H19 119.4 . . ? C19 C20 C20 121.1(7) . 3 ? C19 C20 H20 119.5 . . ? C20 C20 H20 119.5 3 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C15 Zn2 N C13 -59.0(6) . . . . ? B9 Zn2 N C13 133.7(5) . . . . ? B3 Zn2 N C13 91.9(5) . . . . ? C15 Zn2 N C14 57.1(6) . . . . ? B9 Zn2 N C14 -110.3(5) . . . . ? B3 Zn2 N C14 -152.0(5) . . . . ? C15 Zn2 N C12 179.1(5) . . . . ? B9 Zn2 N C12 11.7(4) . . . . ? B3 Zn2 N C12 -30.1(4) . . . . ? B3 B1 B2 C7 96.7(5) . . . . ? B6 B1 B2 C7 -40.2(5) . . . . ? B4 B1 B2 C7 59.6(6) . . . . ? B5 B1 B2 C7 -3.1(6) . . . . ? B3 B1 B2 C8 41.4(4) . . . . ? B6 B1 B2 C8 -95.5(5) . . . . ? B4 B1 B2 C8 4.3(7) . . . . ? B5 B1 B2 C8 -58.4(6) . . . . ? B6 B1 B2 B3 -136.9(5) . . . . ? B4 B1 B2 B3 -37.0(5) . . . . ? B5 B1 B2 B3 -99.8(5) . . . . ? B3 B1 B2 B6 136.9(5) . . . . ? B4 B1 B2 B6 99.8(6) . . . . ? B5 B1 B2 B6 37.1(5) . . . . ? C7 B2 B3 C8 32.9(4) . . . . ? B6 B2 B3 C8 93.2(5) . . . . ? B1 B2 B3 C8 131.7(5) . . . . ? C7 B2 B3 B4 -60.6(6) . . . . ? C8 B2 B3 B4 -93.5(5) . . . . ? B6 B2 B3 B4 -0.3(7) . . . . ? B1 B2 B3 B4 38.2(5) . . . . ? C7 B2 B3 B1 -98.8(5) . . . . ? C8 B2 B3 B1 -131.7(5) . . . . ? B6 B2 B3 B1 -38.5(5) . . . . ? C7 B2 B3 B9 3.1(6) . . . . ? C8 B2 B3 B9 -29.8(4) . . . . ? B6 B2 B3 B9 63.4(6) . . . . ? B1 B2 B3 B9 101.9(5) . . . . ? C7 B2 B3 Zn2 79.7(7) . . . . ? C8 B2 B3 Zn2 46.7(6) . . . . ? B6 B2 B3 Zn2 140.0(5) . . . . ? B1 B2 B3 Zn2 178.5(7) . . . . ? B2 B1 B3 C8 -41.8(5) . . . . ? B6 B1 B3 C8 -3.9(7) . . . . ? B4 B1 B3 C8 96.2(5) . . . . ? B5 B1 B3 C8 58.0(7) . . . . ? B6 B1 B3 B2 37.9(5) . . . . ? B4 B1 B3 B2 138.0(6) . . . . ? B5 B1 B3 B2 99.8(6) . . . . ? B2 B1 B3 B4 -138.0(6) . . . . ? B6 B1 B3 B4 -100.1(6) . . . . ? B5 B1 B3 B4 -38.2(5) . . . . ? B2 B1 B3 B9 -99.1(5) . . . . ? B6 B1 B3 B9 -61.2(7) . . . . ? B4 B1 B3 B9 38.9(5) . . . . ? B5 B1 B3 B9 0.6(7) . . . . ? B2 B1 B3 Zn2 -176.0(18) . . . . ? B6 B1 B3 Zn2 -138.1(15) . . . . ? B4 B1 B3 Zn2 -38.0(17) . . . . ? B5 B1 B3 Zn2 -76.2(18) . . . . ? C15 Zn2 B3 C8 -175.6(4) . . . . ? N Zn2 B3 C8 35.2(3) . . . . ? B9 Zn2 B3 C8 -53.6(4) . . . . ? C15 Zn2 B3 B2 145.4(6) . . . . ? N Zn2 B3 B2 -3.9(6) . . . . ? B9 Zn2 B3 B2 -92.7(7) . . . . ? C15 Zn2 B3 B4 -73.7(6) . . . . ? N Zn2 B3 B4 137.1(4) . . . . ? B9 Zn2 B3 B4 48.3(4) . . . . ? C15 Zn2 B3 B1 -39.6(18) . . . . ? N Zn2 B3 B1 171.2(17) . . . . ? B9 Zn2 B3 B1 82.4(17) . . . . ? C15 Zn2 B3 B9 -121.9(4) . . . . ? N Zn2 B3 B9 88.8(3) . . . . ? C8 B3 B4 B10 1.1(6) . . . . ? B2 B3 B4 B10 63.0(6) . . . . ? B1 B3 B4 B10 101.1(6) . . . . ? B9 B3 B4 B10 -35.6(5) . . . . ? Zn2 B3 B4 B10 -88.8(5) . . . . ? C8 B3 B4 B9 36.6(4) . . . . ? B2 B3 B4 B9 98.6(5) . . . . ? B1 B3 B4 B9 136.7(5) . . . . ? Zn2 B3 B4 B9 -53.3(4) . . . . ? C8 B3 B4 B5 -61.4(6) . . . . ? B2 B3 B4 B5 0.5(7) . . . . ? B1 B3 B4 B5 38.6(5) . . . . ? B9 B3 B4 B5 -98.1(6) . . . . ? Zn2 B3 B4 B5 -151.3(4) . . . . ? C8 B3 B4 B1 -100.1(5) . . . . ? B2 B3 B4 B1 -38.1(5) . . . . ? B9 B3 B4 B1 -136.7(5) . . . . ? Zn2 B3 B4 B1 170.1(5) . . . . ? B2 B1 B4 B3 37.0(5) . . . . ? B6 B1 B4 B3 99.5(6) . . . . ? B5 B1 B4 B3 136.7(6) . . . . ? B3 B1 B4 B10 -102.9(5) . . . . ? B2 B1 B4 B10 -65.8(7) . . . . ? B6 B1 B4 B10 -3.3(7) . . . . ? B5 B1 B4 B10 33.8(5) . . . . ? B3 B1 B4 B9 -38.7(5) . . . . ? B2 B1 B4 B9 -1.7(7) . . . . ? B6 B1 B4 B9 60.8(7) . . . . ? B5 B1 B4 B9 98.0(6) . . . . ? B3 B1 B4 B5 -136.7(6) . . . . ? B2 B1 B4 B5 -99.6(6) . . . . ? B6 B1 B4 B5 -37.1(5) . . . . ? B3 B4 B5 B10 103.9(5) . . . . ? B9 B4 B5 B10 40.7(5) . . . . ? B1 B4 B5 B10 142.2(6) . . . . ? B3 B4 B5 B11 63.3(6) . . . . ? B10 B4 B5 B11 -40.6(5) . . . . ? B9 B4 B5 B11 0.1(7) . . . . ? B1 B4 B5 B11 101.6(6) . . . . ? B3 B4 B5 B6 -0.5(7) . . . . ? B10 B4 B5 B6 -104.4(6) . . . . ? B9 B4 B5 B6 -63.7(6) . . . . ? B1 B4 B5 B6 37.8(5) . . . . ? B3 B4 B5 B1 -38.3(5) . . . . ? B10 B4 B5 B1 -142.2(6) . . . . ? B9 B4 B5 B1 -101.5(5) . . . . ? B3 B1 B5 B10 3.6(8) . . . . ? B2 B1 B5 B10 65.8(7) . . . . ? B6 B1 B5 B10 103.2(6) . . . . ? B4 B1 B5 B10 -34.4(5) . . . . ? B3 B1 B5 B11 -62.4(7) . . . . ? B2 B1 B5 B11 -0.1(7) . . . . ? B6 B1 B5 B11 37.2(5) . . . . ? B4 B1 B5 B11 -100.4(5) . . . . ? B3 B1 B5 B6 -99.6(6) . . . . ? B2 B1 B5 B6 -37.4(5) . . . . ? B4 B1 B5 B6 -137.6(5) . . . . ? B3 B1 B5 B4 38.1(5) . . . . ? B2 B1 B5 B4 100.3(5) . . . . ? B6 B1 B5 B4 137.6(5) . . . . ? B10 B5 B6 C7 -2.3(7) . . . . ? B11 B5 B6 C7 -39.4(5) . . . . ? B4 B5 B6 C7 61.7(6) . . . . ? B1 B5 B6 C7 99.4(5) . . . . ? B10 B5 B6 B2 -63.7(7) . . . . ? B11 B5 B6 B2 -100.7(6) . . . . ? B4 B5 B6 B2 0.4(7) . . . . ? B1 B5 B6 B2 38.1(5) . . . . ? B10 B5 B6 B11 37.0(5) . . . . ? B4 B5 B6 B11 101.1(6) . . . . ? B1 B5 B6 B11 138.8(5) . . . . ? B10 B5 B6 B1 -101.7(6) . . . . ? B11 B5 B6 B1 -138.8(5) . . . . ? B4 B5 B6 B1 -37.7(5) . . . . ? C8 B2 B6 C7 -32.9(4) . . . . ? B3 B2 B6 C7 -94.1(5) . . . . ? B1 B2 B6 C7 -132.5(5) . . . . ? C7 B2 B6 B5 94.1(6) . . . . ? C8 B2 B6 B5 61.1(6) . . . . ? B3 B2 B6 B5 0.0(7) . . . . ? B1 B2 B6 B5 -38.4(5) . . . . ? C7 B2 B6 B11 30.7(5) . . . . ? C8 B2 B6 B11 -2.2(7) . . . . ? B3 B2 B6 B11 -63.4(7) . . . . ? B1 B2 B6 B11 -101.8(6) . . . . ? C7 B2 B6 B1 132.5(5) . . . . ? C8 B2 B6 B1 99.5(5) . . . . ? B3 B2 B6 B1 38.4(5) . . . . ? B3 B1 B6 C7 3.0(7) . . . . ? B2 B1 B6 C7 40.8(5) . . . . ? B4 B1 B6 C7 -59.4(6) . . . . ? B5 B1 B6 C7 -96.8(5) . . . . ? B3 B1 B6 B5 99.8(6) . . . . ? B2 B1 B6 B5 137.6(5) . . . . ? B4 B1 B6 B5 37.5(5) . . . . ? B3 B1 B6 B2 -37.8(5) . . . . ? B4 B1 B6 B2 -100.1(6) . . . . ? B5 B1 B6 B2 -137.6(5) . . . . ? B3 B1 B6 B11 62.8(6) . . . . ? B2 B1 B6 B11 100.6(5) . . . . ? B4 B1 B6 B11 0.4(7) . . . . ? B5 B1 B6 B11 -37.0(5) . . . . ? B3 B4 B9 C8 -40.2(5) . . . . ? B10 B4 B9 C8 101.0(5) . . . . ? B5 B4 B9 C8 61.2(6) . . . . ? B1 B4 B9 C8 -1.9(7) . . . . ? B10 B4 B9 B3 141.3(5) . . . . ? B5 B4 B9 B3 101.4(5) . . . . ? B1 B4 B9 B3 38.4(5) . . . . ? B3 B4 B9 B10 -141.3(5) . . . . ? B5 B4 B9 B10 -39.8(5) . . . . ? B1 B4 B9 B10 -102.9(6) . . . . ? B3 B4 B9 Zn1 -130.6(5) . . . . ? B10 B4 B9 Zn1 10.7(4) . . . . ? B5 B4 B9 Zn1 -29.2(6) . . . . ? B1 B4 B9 Zn1 -92.2(5) . . . . ? B3 B4 B9 Zn2 53.3(4) . . . . ? B10 B4 B9 Zn2 -165.5(5) . . . . ? B5 B4 B9 Zn2 154.7(4) . . . . ? B1 B4 B9 Zn2 91.6(5) . . . . ? B2 B3 B9 C8 31.7(5) . . . . ? B4 B3 B9 C8 134.6(5) . . . . ? B1 B3 B9 C8 95.5(5) . . . . ? Zn2 B3 B9 C8 -100.8(3) . . . . ? C8 B3 B9 B4 -134.6(5) . . . . ? B2 B3 B9 B4 -102.9(5) . . . . ? B1 B3 B9 B4 -39.1(5) . . . . ? Zn2 B3 B9 B4 124.6(4) . . . . ? C8 B3 B9 B10 -100.1(5) . . . . ? B2 B3 B9 B10 -68.4(6) . . . . ? B4 B3 B9 B10 34.5(5) . . . . ? B1 B3 B9 B10 -4.6(7) . . . . ? Zn2 B3 B9 B10 159.1(5) . . . . ? C8 B3 B9 Zn1 -37.0(6) . . . . ? B2 B3 B9 Zn1 -5.3(8) . . . . ? B4 B3 B9 Zn1 97.6(6) . . . . ? B1 B3 B9 Zn1 58.5(8) . . . . ? Zn2 B3 B9 Zn1 -137.8(6) . . . . ? C8 B3 B9 Zn2 100.8(3) . . . . ? B2 B3 B9 Zn2 132.5(5) . . . . ? B4 B3 B9 Zn2 -124.6(4) . . . . ? B1 B3 B9 Zn2 -163.7(5) . . . . ? B10 Zn1 B9 C8 -115.2(5) . . . . ? B10 Zn1 B9 C8 64.8(5) 5_666 . . . ? B11 Zn1 B9 C8 -67.7(4) . . . . ? B11 Zn1 B9 C8 112.3(4) 5_666 . . . ? B9 Zn1 B9 C8 145(100) 5_666 . . . ? B10 Zn1 B9 B4 -10.8(4) . . . . ? B10 Zn1 B9 B4 169.2(4) 5_666 . . . ? B11 Zn1 B9 B4 36.7(5) . . . . ? B11 Zn1 B9 B4 -143.3(5) 5_666 . . . ? B9 Zn1 B9 B4 -111(100) 5_666 . . . ? B10 Zn1 B9 B3 -83.3(7) . . . . ? B10 Zn1 B9 B3 96.7(7) 5_666 . . . ? B11 Zn1 B9 B3 -35.8(6) . . . . ? B11 Zn1 B9 B3 144.2(6) 5_666 . . . ? B9 Zn1 B9 B3 177(100) 5_666 . . . ? B10 Zn1 B9 B10 180.0 5_666 . . . ? B11 Zn1 B9 B10 47.5(4) . . . . ? B11 Zn1 B9 B10 -132.5(4) 5_666 . . . ? B9 Zn1 B9 B10 -100(100) 5_666 . . . ? B10 Zn1 B9 Zn2 163.8(7) . . . . ? B10 Zn1 B9 Zn2 -16.2(7) 5_666 . . . ? B11 Zn1 B9 Zn2 -148.7(5) . . . . ? B11 Zn1 B9 Zn2 31.3(5) 5_666 . . . ? B9 Zn1 B9 Zn2 64(100) 5_666 . . . ? C15 Zn2 B9 C8 166.6(5) . . . . ? N Zn2 B9 C8 -28.4(3) . . . . ? B3 Zn2 B9 C8 58.9(4) . . . . ? C15 Zn2 B9 B4 60.3(7) . . . . ? N Zn2 B9 B4 -134.6(4) . . . . ? B3 Zn2 B9 B4 -47.3(4) . . . . ? C15 Zn2 B9 B3 107.6(6) . . . . ? N Zn2 B9 B3 -87.3(3) . . . . ? C15 Zn2 B9 B10 20.7(16) . . . . ? N Zn2 B9 B10 -174.3(14) . . . . ? B3 Zn2 B9 B10 -86.9(14) . . . . ? C15 Zn2 B9 Zn1 -114.6(6) . . . . ? N Zn2 B9 Zn1 50.4(4) . . . . ? B3 Zn2 B9 Zn1 137.7(6) . . . . ? B11 B5 B10 B4 135.4(5) . . . . ? B6 B5 B10 B4 99.0(6) . . . . ? B1 B5 B10 B4 34.4(5) . . . . ? B11 B5 B10 B9 94.7(5) . . . . ? B6 B5 B10 B9 58.2(7) . . . . ? B4 B5 B10 B9 -40.7(5) . . . . ? B1 B5 B10 B9 -6.4(7) . . . . ? B6 B5 B10 B11 -36.4(5) . . . . ? B4 B5 B10 B11 -135.4(5) . . . . ? B1 B5 B10 B11 -101.0(6) . . . . ? B11 B5 B10 Zn1 10.5(6) . . . . ? B6 B5 B10 Zn1 -25.9(9) . . . . ? B4 B5 B10 Zn1 -124.9(6) . . . . ? B1 B5 B10 Zn1 -90.5(7) . . . . ? B3 B4 B10 B5 -98.3(6) . . . . ? B9 B4 B10 B5 -133.8(5) . . . . ? B1 B4 B10 B5 -34.4(5) . . . . ? B3 B4 B10 B9 35.5(5) . . . . ? B5 B4 B10 B9 133.8(5) . . . . ? B1 B4 B10 B9 99.4(5) . . . . ? B3 B4 B10 B11 -59.1(6) . . . . ? B9 B4 B10 B11 -94.6(5) . . . . ? B5 B4 B10 B11 39.2(5) . . . . ? B1 B4 B10 B11 4.8(7) . . . . ? B3 B4 B10 Zn1 20.4(9) . . . . ? B9 B4 B10 Zn1 -15.1(6) . . . . ? B5 B4 B10 Zn1 118.7(7) . . . . ? B1 B4 B10 Zn1 84.3(7) . . . . ? C8 B9 B10 B5 -57.4(6) . . . . ? B4 B9 B10 B5 41.2(5) . . . . ? B3 B9 B10 B5 6.7(7) . . . . ? Zn1 B9 B10 B5 -127.7(5) . . . . ? Zn2 B9 B10 B5 86.6(14) . . . . ? C8 B9 B10 B4 -98.6(5) . . . . ? B3 B9 B10 B4 -34.5(5) . . . . ? Zn1 B9 B10 B4 -168.8(5) . . . . ? Zn2 B9 B10 B4 45.4(13) . . . . ? C8 B9 B10 B11 4.0(6) . . . . ? B4 B9 B10 B11 102.6(5) . . . . ? B3 B9 B10 B11 68.1(6) . . . . ? Zn1 B9 B10 B11 -66.2(4) . . . . ? Zn2 B9 B10 B11 148.0(12) . . . . ? C8 B9 B10 Zn1 70.2(4) . . . . ? B4 B9 B10 Zn1 168.8(5) . . . . ? B3 B9 B10 Zn1 134.3(4) . . . . ? Zn2 B9 B10 Zn1 -145.7(13) . . . . ? B10 Zn1 B10 B5 155(50) 5_666 . . . ? B11 Zn1 B10 B5 -9.6(5) . . . . ? B11 Zn1 B10 B5 170.4(5) 5_666 . . . ? B9 Zn1 B10 B5 -80.8(7) 5_666 . . . ? B9 Zn1 B10 B5 99.2(7) . . . . ? B10 Zn1 B10 B4 70(47) 5_666 . . . ? B11 Zn1 B10 B4 -95.3(7) . . . . ? B11 Zn1 B10 B4 84.7(7) 5_666 . . . ? B9 Zn1 B10 B4 -166.5(6) 5_666 . . . ? B9 Zn1 B10 B4 13.5(6) . . . . ? B10 Zn1 B10 B9 56(48) 5_666 . . . ? B11 Zn1 B10 B9 -108.8(5) . . . . ? B11 Zn1 B10 B9 71.2(5) 5_666 . . . ? B9 Zn1 B10 B9 180.0 5_666 . . . ? B10 Zn1 B10 B11 165(53) 5_666 . . . ? B11 Zn1 B10 B11 180.000(1) 5_666 . . . ? B9 Zn1 B10 B11 -71.2(5) 5_666 . . . ? B9 Zn1 B10 B11 108.8(5) . . . . ? B10 B5 B11 C7 -99.9(5) . . . . ? B6 B5 B11 C7 40.5(5) . . . . ? B4 B5 B11 C7 -60.1(6) . . . . ? B1 B5 B11 C7 3.4(7) . . . . ? B10 B5 B11 B6 -140.3(5) . . . . ? B4 B5 B11 B6 -100.5(6) . . . . ? B1 B5 B11 B6 -37.1(5) . . . . ? B6 B5 B11 B10 140.3(5) . . . . ? B4 B5 B11 B10 39.8(5) . . . . ? B1 B5 B11 B10 103.3(6) . . . . ? B10 B5 B11 Zn1 -8.5(5) . . . . ? B6 B5 B11 Zn1 131.8(6) . . . . ? B4 B5 B11 Zn1 31.3(7) . . . . ? B1 B5 B11 Zn1 94.7(6) . . . . ? B5 B6 B11 C7 -132.7(5) . . . . ? B2 B6 B11 C7 -31.4(5) . . . . ? B1 B6 B11 C7 -95.2(5) . . . . ? C7 B6 B11 B5 132.7(5) . . . . ? B2 B6 B11 B5 101.3(6) . . . . ? B1 B6 B11 B5 37.5(5) . . . . ? C7 B6 B11 B10 97.7(5) . . . . ? B5 B6 B11 B10 -35.0(5) . . . . ? B2 B6 B11 B10 66.3(6) . . . . ? B1 B6 B11 B10 2.5(7) . . . . ? C7 B6 B11 Zn1 31.9(7) . . . . ? B5 B6 B11 Zn1 -100.8(8) . . . . ? B2 B6 B11 Zn1 0.5(10) . . . . ? B1 B6 B11 Zn1 -63.3(9) . . . . ? B5 B10 B11 C7 97.2(6) . . . . ? B4 B10 B11 C7 57.3(6) . . . . ? B9 B10 B11 C7 -4.9(6) . . . . ? Zn1 B10 B11 C7 -74.3(4) . . . . ? B4 B10 B11 B5 -39.9(5) . . . . ? B9 B10 B11 B5 -102.1(5) . . . . ? Zn1 B10 B11 B5 -171.4(5) . . . . ? B5 B10 B11 B6 35.4(5) . . . . ? B4 B10 B11 B6 -4.5(6) . . . . ? B9 B10 B11 B6 -66.6(6) . . . . ? Zn1 B10 B11 B6 -136.0(5) . . . . ? B5 B10 B11 Zn1 171.4(5) . . . . ? B4 B10 B11 Zn1 131.5(5) . . . . ? B9 B10 B11 Zn1 69.4(4) . . . . ? B10 Zn1 B11 C7 111.3(5) . . . . ? B10 Zn1 B11 C7 -68.7(5) 5_666 . . . ? B11 Zn1 B11 C7 176(100) 5_666 . . . ? B9 Zn1 B11 C7 -114.4(4) 5_666 . . . ? B9 Zn1 B11 C7 65.6(4) . . . . ? B10 Zn1 B11 B5 8.4(5) . . . . ? B10 Zn1 B11 B5 -171.6(5) 5_666 . . . ? B11 Zn1 B11 B5 73(100) 5_666 . . . ? B9 Zn1 B11 B5 142.7(5) 5_666 . . . ? B9 Zn1 B11 B5 -37.3(5) . . . . ? B10 Zn1 B11 B6 84.3(8) . . . . ? B10 Zn1 B11 B6 -95.7(8) 5_666 . . . ? B11 Zn1 B11 B6 149(100) 5_666 . . . ? B9 Zn1 B11 B6 -141.4(7) 5_666 . . . ? B9 Zn1 B11 B6 38.6(7) . . . . ? B10 Zn1 B11 B10 180.000(1) 5_666 . . . ? B11 Zn1 B11 B10 65(100) 5_666 . . . ? B9 Zn1 B11 B10 134.3(4) 5_666 . . . ? B9 Zn1 B11 B10 -45.7(4) . . . . ? B5 B11 C7 C8 65.2(6) . . . . ? B6 B11 C7 C8 106.1(6) . . . . ? B10 B11 C7 C8 4.3(7) . . . . ? Zn1 B11 C7 C8 -53.2(5) . . . . ? B5 B11 C7 B6 -40.9(5) . . . . ? B10 B11 C7 B6 -101.8(5) . . . . ? Zn1 B11 C7 B6 -159.4(4) . . . . ? B5 B11 C7 B2 -5.9(7) . . . . ? B6 B11 C7 B2 35.0(5) . . . . ? B10 B11 C7 B2 -66.8(6) . . . . ? Zn1 B11 C7 B2 -124.4(5) . . . . ? B5 B6 C7 C8 -63.6(6) . . . . ? B2 B6 C7 C8 40.5(5) . . . . ? B11 B6 C7 C8 -104.3(6) . . . . ? B1 B6 C7 C8 -0.8(7) . . . . ? B5 B6 C7 B11 40.7(5) . . . . ? B2 B6 C7 B11 144.8(5) . . . . ? B1 B6 C7 B11 103.5(6) . . . . ? B5 B6 C7 B2 -104.1(6) . . . . ? B11 B6 C7 B2 -144.8(5) . . . . ? B1 B6 C7 B2 -41.3(5) . . . . ? B3 B2 C7 C8 -35.5(4) . . . . ? B6 B2 C7 C8 -138.5(5) . . . . ? B1 B2 C7 C8 -97.3(5) . . . . ? C8 B2 C7 B11 103.1(6) . . . . ? B3 B2 C7 B11 67.6(6) . . . . ? B6 B2 C7 B11 -35.4(5) . . . . ? B1 B2 C7 B11 5.9(7) . . . . ? C8 B2 C7 B6 138.5(5) . . . . ? B3 B2 C7 B6 103.0(5) . . . . ? B1 B2 C7 B6 41.3(5) . . . . ? B11 C7 C8 C12 142.6(6) . . . . ? B6 C7 C8 C12 -147.4(6) . . . . ? B2 C7 C8 C12 -107.5(6) . . . . ? B11 C7 C8 B9 -1.7(7) . . . . ? B6 C7 C8 B9 68.3(6) . . . . ? B2 C7 C8 B9 108.1(6) . . . . ? B11 C7 C8 B3 -71.7(6) . . . . ? B6 C7 C8 B3 -1.7(7) . . . . ? B2 C7 C8 B3 38.1(5) . . . . ? B11 C7 C8 B2 -109.9(6) . . . . ? B6 C7 C8 B2 -39.9(5) . . . . ? B4 B9 C8 C12 153.3(6) . . . . ? B3 B9 C8 C12 113.8(6) . . . . ? B10 B9 C8 C12 -144.5(6) . . . . ? Zn1 B9 C8 C12 -90.7(5) . . . . ? Zn2 B9 C8 C12 46.9(6) . . . . ? B4 B9 C8 C7 -63.9(6) . . . . ? B3 B9 C8 C7 -103.4(5) . . . . ? B10 B9 C8 C7 -1.7(7) . . . . ? Zn1 B9 C8 C7 52.1(4) . . . . ? Zn2 B9 C8 C7 -170.2(4) . . . . ? B4 B9 C8 B3 39.5(5) . . . . ? B10 B9 C8 B3 101.7(5) . . . . ? Zn1 B9 C8 B3 155.5(4) . . . . ? Zn2 B9 C8 B3 -66.9(3) . . . . ? B4 B9 C8 B2 5.1(7) . . . . ? B3 B9 C8 B2 -34.4(5) . . . . ? B10 B9 C8 B2 67.2(6) . . . . ? Zn1 B9 C8 B2 121.1(4) . . . . ? Zn2 B9 C8 B2 -101.3(5) . . . . ? B2 B3 C8 C12 104.7(6) . . . . ? B4 B3 C8 C12 -150.4(5) . . . . ? B1 B3 C8 C12 146.9(6) . . . . ? B9 B3 C8 C12 -111.0(6) . . . . ? Zn2 B3 C8 C12 -44.2(5) . . . . ? B2 B3 C8 C7 -38.7(5) . . . . ? B4 B3 C8 C7 66.3(6) . . . . ? B1 B3 C8 C7 3.5(6) . . . . ? B9 B3 C8 C7 105.6(5) . . . . ? Zn2 B3 C8 C7 172.4(4) . . . . ? B2 B3 C8 B9 -144.3(5) . . . . ? B4 B3 C8 B9 -39.3(5) . . . . ? B1 B3 C8 B9 -102.1(5) . . . . ? Zn2 B3 C8 B9 66.8(3) . . . . ? B4 B3 C8 B2 105.0(5) . . . . ? B1 B3 C8 B2 42.3(5) . . . . ? B9 B3 C8 B2 144.3(5) . . . . ? Zn2 B3 C8 B2 -148.9(4) . . . . ? C7 B2 C8 C12 107.5(6) . . . . ? B3 B2 C8 C12 -113.8(6) . . . . ? B6 B2 C8 C12 142.5(5) . . . . ? B1 B2 C8 C12 -155.5(5) . . . . ? B3 B2 C8 C7 138.7(5) . . . . ? B6 B2 C8 C7 35.1(5) . . . . ? B1 B2 C8 C7 97.0(6) . . . . ? C7 B2 C8 B9 -103.1(6) . . . . ? B3 B2 C8 B9 35.7(5) . . . . ? B6 B2 C8 B9 -68.0(6) . . . . ? B1 B2 C8 B9 -6.1(7) . . . . ? C7 B2 C8 B3 -138.7(5) . . . . ? B6 B2 C8 B3 -103.7(5) . . . . ? B1 B2 C8 B3 -41.7(5) . . . . ? C13 N C12 C8 -108.8(6) . . . . ? C14 N C12 C8 133.0(6) . . . . ? Zn2 N C12 C8 11.3(7) . . . . ? C7 C8 C12 N 171.6(5) . . . . ? B9 C8 C12 N -47.0(8) . . . . ? B3 C8 C12 N 30.1(8) . . . . ? B2 C8 C12 N 101.0(6) . . . . ? N Zn2 C15 C16 68.4(9) . . . . ? B9 Zn2 C15 C16 -131.9(7) . . . . ? B3 Zn2 C15 C16 -68.3(9) . . . . ? C18 C18 C19 C20 -3.3(19) 3 . . . ? C18 C19 C20 C20 3(2) . . . 3 ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 28.33 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 1.387 _refine_diff_density_min -0.645 _refine_diff_density_rms 0.133 # Attachment 'Compound-8.cif' data_kor598 _database_code_depnum_ccdc_archive 'CCDC 772119' #TrackingRef 'Compound-8.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C23 H40 B9 N Zn2' _chemical_formula_weight 558.59 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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.739(5) _cell_length_b 10.464(5) _cell_length_c 16.253(8) _cell_angle_alpha 98.253(10) _cell_angle_beta 101.615(10) _cell_angle_gamma 116.492(11) _cell_volume 1399.6(12) _cell_formula_units_Z 2 _cell_measurement_temperature 233(2) _cell_measurement_reflns_used 919 _cell_measurement_theta_min 2.256 _cell_measurement_theta_max 6.19 _exptl_crystal_description needle _exptl_crystal_colour colorless _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.325 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 580 _exptl_absorpt_coefficient_mu 1.727 _exptl_absorpt_correction_type 'multi scan' _exptl_absorpt_correction_T_min 0.6079 _exptl_absorpt_correction_T_max 0.8327 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 233(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 'Bruker SMART 1000 CCD diffractometer' _diffrn_measurement_method \w-scans _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 19321 _diffrn_reflns_av_R_equivalents 0.2039 _diffrn_reflns_av_sigmaI/netI 0.3571 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.33 _diffrn_reflns_theta_max 28.41 _reflns_number_total 6943 _reflns_number_gt 1790 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 1999)' _computing_cell_refinement 'SMART (Bruker, 1999)' _computing_data_reduction 'SAINT-Plus (Bruker, 1999)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.1242P)^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 fixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.033(5) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 6943 _refine_ls_number_parameters 332 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.3056 _refine_ls_R_factor_gt 0.0828 _refine_ls_wR_factor_ref 0.3267 _refine_ls_wR_factor_gt 0.1973 _refine_ls_goodness_of_fit_ref 0.879 _refine_ls_restrained_S_all 0.879 _refine_ls_shift/su_max 0.000 _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 0.22329(16) -0.39680(16) 0.10463(10) 0.1018(7) Uani 1 1 d . . . Zn2 Zn 0.65763(15) 0.04598(12) 0.28594(8) 0.0749(6) Uani 1 1 d . . . N N 0.7869(8) -0.0626(7) 0.2751(4) 0.0468(17) Uani 1 1 d . . . C1 C 0.4211(10) -0.3014(11) 0.2643(7) 0.066(3) Uani 1 1 d . . . C2 C 0.2629(12) -0.4391(15) 0.2599(10) 0.104(5) Uani 1 1 d . . . C3 C 0.5652(10) -0.3254(9) 0.2612(6) 0.053(2) Uani 1 1 d . . . H3A H 0.6210 -0.3176 0.3206 0.064 Uiso 1 1 calc R . . H3B H 0.5236 -0.4267 0.2264 0.064 Uiso 1 1 calc R . . C4 C 0.6870(9) -0.2207(8) 0.2244(5) 0.046(2) Uani 1 1 d . . . H4A H 0.7600 -0.2590 0.2162 0.055 Uiso 1 1 calc R . . H4B H 0.6294 -0.2241 0.1666 0.055 Uiso 1 1 calc R . . C5 C 0.8823(11) -0.0528(9) 0.3651(5) 0.053(2) Uani 1 1 d . . . H5A H 0.8065 -0.0998 0.3971 0.064 Uiso 1 1 calc R . . H5B H 0.9383 -0.1096 0.3576 0.064 Uiso 1 1 calc R . . C6 C 1.0032(11) 0.1013(10) 0.4191(5) 0.052(2) Uani 1 1 d . . . C7 C 0.9617(13) 0.1887(11) 0.4667(6) 0.068(3) Uani 1 1 d . . . H7 H 0.8545 0.1529 0.4669 0.081 Uiso 1 1 calc R . . C8 C 1.0806(18) 0.3331(13) 0.5158(7) 0.086(4) Uani 1 1 d . . . H8 H 1.0531 0.3925 0.5503 0.103 Uiso 1 1 calc R . . C9 C 1.2331(19) 0.3867(14) 0.5136(7) 0.102(5) Uani 1 1 d . . . H9 H 1.3110 0.4846 0.5447 0.122 Uiso 1 1 calc R . . C10 C 1.2737(13) 0.2999(14) 0.4669(7) 0.087(4) Uani 1 1 d . . . H10 H 1.3808 0.3388 0.4660 0.105 Uiso 1 1 calc R . . C11 C 1.1647(13) 0.1566(12) 0.4204(6) 0.070(3) Uani 1 1 d . . . H11 H 1.1970 0.0967 0.3902 0.084 Uiso 1 1 calc R . . C12 C 0.9102(11) 0.0153(9) 0.2302(5) 0.058(2) Uani 1 1 d . . . H12A H 0.9765 0.1197 0.2632 0.070 Uiso 1 1 calc R . . H12B H 0.9809 -0.0283 0.2318 0.070 Uiso 1 1 calc R . . C13 C 0.8402(10) 0.0074(9) 0.1373(5) 0.052(2) Uani 1 1 d . . . C14 C 0.8381(12) -0.0878(11) 0.0700(6) 0.070(3) Uani 1 1 d . . . H14 H 0.8791 -0.1512 0.0822 0.083 Uiso 1 1 calc R . . C15 C 0.7773(15) -0.0941(12) -0.0160(7) 0.090(4) Uani 1 1 d . . . H15 H 0.7782 -0.1608 -0.0610 0.107 Uiso 1 1 calc R . . C16 C 0.7184(16) -0.0072(14) -0.0351(8) 0.103(4) Uani 1 1 d . . . H16 H 0.6742 -0.0134 -0.0935 0.123 Uiso 1 1 calc R . . C17 C 0.722(2) 0.0897(17) 0.0293(9) 0.145(7) Uani 1 1 d . . . H17 H 0.6824 0.1534 0.0152 0.174 Uiso 1 1 calc R . . C18 C 0.7818(18) 0.1002(14) 0.1162(8) 0.111(5) Uani 1 1 d . . . H18 H 0.7826 0.1698 0.1602 0.133 Uiso 1 1 calc R . . C19 C 0.2513(13) -0.5912(13) 0.2482(10) 0.124(5) Uani 1 1 d . . . H19A H 0.2713 -0.6179 0.1939 0.186 Uiso 1 1 calc R . . H19B H 0.1446 -0.6641 0.2468 0.186 Uiso 1 1 calc R . . H19C H 0.3307 -0.5883 0.2964 0.186 Uiso 1 1 calc R . . C22 C 0.6970(16) 0.2489(12) 0.3182(8) 0.105(4) Uani 1 1 d . . . H22A H 0.6816 0.2661 0.3757 0.125 Uiso 1 1 calc R . . H22B H 0.8106 0.3149 0.3251 0.125 Uiso 1 1 calc R . . C23 C 0.603(2) 0.2964(16) 0.2613(9) 0.176(8) Uani 1 1 d . . . H23A H 0.5973 0.2629 0.2013 0.263 Uiso 1 1 calc R . . H23B H 0.6531 0.4037 0.2782 0.263 Uiso 1 1 calc R . . H30C H 0.4946 0.2542 0.2666 0.263 Uiso 1 1 calc R . . C20 C 0.255(2) -0.5099(16) 0.0196(11) 0.156(8) Uani 1 1 d . . . H20A H 0.3121 -0.5550 0.0493 0.187 Uiso 1 1 calc R . . H20B H 0.1484 -0.5910 -0.0159 0.187 Uiso 1 1 calc R . . C21 C 0.343(2) -0.4413(19) -0.0424(11) 0.157(7) Uani 1 1 d . . . H21A H 0.2772 -0.4154 -0.0823 0.235 Uiso 1 1 calc R . . H21B H 0.3647 -0.5115 -0.0752 0.235 Uiso 1 1 calc R . . H21C H 0.4436 -0.3527 -0.0097 0.235 Uiso 1 1 calc R . . B3 B 0.287(2) -0.201(3) 0.3722(13) 0.136(8) Uani 1 1 d . . . HB3 H 0.2948 -0.1422 0.4371 0.163 Uiso 1 1 calc R . . B4 B 0.3738(17) -0.3160(18) 0.3592(11) 0.098(5) Uani 1 1 d . . . HB43 H 0.4383 -0.3379 0.4152 0.118 Uiso 1 1 calc R . . B5 B 0.164(2) -0.394(3) 0.3274(16) 0.151(9) Uani 1 1 d . . . HB5 H 0.0885 -0.4660 0.3625 0.181 Uiso 1 1 calc R . . B6 B 0.116(3) -0.278(3) 0.2832(15) 0.164(9) Uani 1 1 d . . . HB6 H 0.0051 -0.2761 0.2895 0.196 Uiso 1 1 calc R . . B7 B 0.292(2) -0.118(2) 0.2860(12) 0.120(6) Uani 1 1 d . . . HB7 H 0.3043 -0.0059 0.2938 0.144 Uiso 1 1 calc R . . B8 B 0.4521(17) -0.1491(17) 0.3342(8) 0.082(4) Uani 1 1 d . . . HB8 H 0.5720 -0.0568 0.3747 0.099 Uiso 1 1 calc R . . B9 B 0.3864(15) -0.1853(14) 0.2188(9) 0.070(3) Uani 1 1 d . . . HB9 H 0.492(8) -0.104(7) 0.200(4) 0.028(17) Uiso 1 1 d . . . B10 B 0.1762(17) -0.2522(18) 0.1890(13) 0.117(6) Uani 1 1 d . . . HB10 H 0.1104 -0.2204 0.1394 0.141 Uiso 1 1 calc R . . B11 B 0.1052(17) -0.427(2) 0.2125(14) 0.133(7) Uani 1 1 d . . . HB11 H -0.0081 -0.5307 0.1759 0.160 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 0.0669(10) 0.0855(11) 0.1317(14) 0.0287(9) -0.0140(8) 0.0379(8) Zn2 0.0970(11) 0.0642(8) 0.0744(9) 0.0149(6) 0.0115(7) 0.0554(8) N 0.047(4) 0.050(4) 0.041(4) 0.017(3) 0.007(3) 0.022(4) C1 0.038(6) 0.080(7) 0.096(8) 0.043(6) 0.018(5) 0.037(5) C2 0.042(7) 0.118(10) 0.179(14) 0.101(10) 0.034(8) 0.045(7) C3 0.046(5) 0.051(5) 0.069(6) 0.024(5) 0.012(5) 0.029(5) C4 0.038(5) 0.034(5) 0.056(5) 0.006(4) 0.001(4) 0.015(4) C5 0.062(6) 0.058(6) 0.041(5) 0.020(4) 0.009(4) 0.031(5) C6 0.059(7) 0.052(6) 0.037(5) 0.015(4) 0.007(5) 0.023(5) C7 0.078(7) 0.069(7) 0.044(6) 0.013(5) 0.009(5) 0.030(6) C8 0.125(11) 0.072(8) 0.058(7) 0.019(6) 0.038(8) 0.040(8) C9 0.133(13) 0.078(9) 0.032(6) 0.010(6) 0.015(7) 0.006(9) C10 0.058(7) 0.101(9) 0.046(7) 0.009(6) -0.005(6) 0.002(7) C11 0.064(7) 0.083(8) 0.048(6) 0.017(6) 0.002(5) 0.029(6) C12 0.064(6) 0.053(5) 0.036(5) 0.012(4) 0.005(5) 0.015(5) C13 0.055(6) 0.048(5) 0.038(5) 0.010(4) 0.002(4) 0.016(5) C14 0.091(8) 0.083(7) 0.052(6) 0.026(6) 0.018(6) 0.056(6) C15 0.140(11) 0.071(7) 0.054(7) 0.007(6) 0.027(7) 0.052(8) C16 0.147(12) 0.093(9) 0.056(7) 0.022(7) -0.005(7) 0.064(9) C17 0.27(2) 0.152(14) 0.081(10) 0.049(10) 0.028(11) 0.161(15) C18 0.203(15) 0.110(10) 0.076(8) 0.056(7) 0.049(9) 0.112(11) C19 0.049(7) 0.108(10) 0.199(15) 0.097(10) 0.020(8) 0.016(7) C22 0.144(11) 0.086(8) 0.094(8) 0.013(7) 0.000(8) 0.083(8) C23 0.28(2) 0.137(13) 0.137(13) 0.018(10) -0.026(13) 0.165(15) C20 0.182(18) 0.080(10) 0.127(14) -0.009(10) -0.047(12) 0.048(11) C21 0.166(17) 0.161(16) 0.142(15) -0.027(12) -0.024(12) 0.127(15) B3 0.116(15) 0.24(3) 0.142(16) 0.102(17) 0.078(13) 0.134(18) B4 0.081(10) 0.156(15) 0.122(13) 0.087(12) 0.062(10) 0.083(11) B5 0.068(11) 0.25(3) 0.21(2) 0.15(2) 0.076(13) 0.101(15) B6 0.145(18) 0.27(3) 0.22(2) 0.15(2) 0.133(19) 0.17(2) B7 0.101(13) 0.151(15) 0.165(17) 0.056(14) 0.053(13) 0.099(12) B8 0.087(10) 0.127(12) 0.075(9) 0.033(8) 0.028(7) 0.084(9) B9 0.060(8) 0.083(8) 0.099(9) 0.044(7) 0.029(7) 0.054(7) B10 0.074(10) 0.121(13) 0.186(18) 0.076(13) 0.015(11) 0.072(10) B11 0.046(8) 0.158(16) 0.22(2) 0.101(16) 0.033(11) 0.061(10) _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 C20 1.852(19) . ? Zn1 B10 2.158(18) . ? Zn1 B11 2.27(2) . ? Zn1 B9 2.316(13) . ? Zn2 C22 1.950(10) . ? Zn2 N 2.053(7) . ? Zn2 B8 2.497(15) . ? Zn2 B9 2.530(13) . ? Zn2 HB9 1.80(6) . ? N C4 1.487(9) . ? N C12 1.512(10) . ? N C5 1.529(9) . ? C1 C3 1.542(11) . ? C1 C2 1.549(14) . ? C1 B9 1.631(14) . ? C1 B8 1.682(16) . ? C1 B4 1.705(17) . ? C2 C19 1.525(16) . ? C2 B11 1.642(16) . ? C2 B4 1.70(2) . ? C2 B5 1.75(3) . ? C3 C4 1.509(11) . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C5 C6 1.497(11) . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C6 C7 1.361(12) . ? C6 C11 1.407(13) . ? C7 C8 1.408(14) . ? C7 H7 0.9400 . ? C8 C9 1.343(17) . ? C8 H8 0.9400 . ? C9 C10 1.343(17) . ? C9 H9 0.9400 . ? C10 C11 1.370(14) . ? C10 H10 0.9400 . ? C11 H11 0.9400 . ? C12 C13 1.501(11) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C13 C14 1.360(12) . ? C13 C18 1.376(13) . ? C14 C15 1.383(13) . ? C14 H14 0.9400 . ? C15 C16 1.314(15) . ? C15 H15 0.9400 . ? C16 C17 1.333(16) . ? C16 H16 0.9400 . ? C17 C18 1.382(16) . ? C17 H17 0.9400 . ? C18 H18 0.9400 . ? C19 H19A 0.9700 . ? C19 H19B 0.9700 . ? C19 H19C 0.9700 . ? C22 C23 1.466(14) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C23 H30C 0.9700 . ? C20 C21 1.51(2) . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C21 H21A 0.9700 . ? C21 H21B 0.9700 . ? C21 H21C 0.9700 . ? B3 B8 1.73(2) . ? B3 B6 1.74(3) . ? B3 B7 1.75(2) . ? B3 B5 1.76(3) . ? B3 B4 1.77(2) . ? B3 HB3 1.1100 . ? B4 B8 1.714(19) . ? B4 B5 1.76(2) . ? B4 HB43 1.1100 . ? B5 B6 1.68(3) . ? B5 B11 1.77(3) . ? B5 HB5 1.1100 . ? B6 B11 1.75(3) . ? B6 B10 1.76(3) . ? B6 B7 1.77(3) . ? B6 HB6 1.1100 . ? B7 B10 1.72(2) . ? B7 B8 1.783(18) . ? B7 B9 1.813(19) . ? B7 HB7 1.1100 . ? B8 B9 1.779(18) . ? B8 HB8 1.1100 . ? B9 B10 1.772(17) . ? B9 HB9 1.13(6) . ? B10 B11 1.77(2) . ? B10 HB10 1.1100 . ? B11 HB11 1.1100 . ? 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 C20 Zn1 B10 171.7(6) . . ? C20 Zn1 B11 138.8(8) . . ? B10 Zn1 B11 47.1(6) . . ? C20 Zn1 B9 135.9(6) . . ? B10 Zn1 B9 46.5(5) . . ? B11 Zn1 B9 73.6(6) . . ? C22 Zn2 N 138.5(5) . . ? C22 Zn2 B8 119.3(5) . . ? N Zn2 B8 94.5(3) . . ? C22 Zn2 B9 126.4(5) . . ? N Zn2 B9 94.6(3) . . ? B8 Zn2 B9 41.4(4) . . ? C22 Zn2 HB9 126.1(19) . . ? N Zn2 HB9 88.7(19) . . ? B8 Zn2 HB9 64(2) . . ? B9 Zn2 HB9 23(2) . . ? C4 N C12 108.1(6) . . ? C4 N C5 109.2(6) . . ? C12 N C5 106.0(6) . . ? C4 N Zn2 113.8(5) . . ? C12 N Zn2 108.6(5) . . ? C5 N Zn2 110.7(5) . . ? C3 C1 C2 116.8(8) . . ? C3 C1 B9 122.5(8) . . ? C2 C1 B9 111.7(8) . . ? C3 C1 B8 119.1(8) . . ? C2 C1 B8 111.3(9) . . ? B9 C1 B8 64.9(7) . . ? C3 C1 B4 113.0(8) . . ? C2 C1 B4 62.8(8) . . ? B9 C1 B4 115.5(9) . . ? B8 C1 B4 60.8(8) . . ? C19 C2 C1 120.5(9) . . ? C19 C2 B11 119.1(12) . . ? C1 C2 B11 111.2(9) . . ? C19 C2 B4 116.7(10) . . ? C1 C2 B4 63.1(8) . . ? B11 C2 B4 114.1(13) . . ? C19 C2 B5 118.4(11) . . ? C1 C2 B5 111.4(13) . . ? B11 C2 B5 63.0(10) . . ? B4 C2 B5 61.3(10) . . ? C4 C3 C1 116.4(7) . . ? C4 C3 H3A 108.2 . . ? C1 C3 H3A 108.2 . . ? C4 C3 H3B 108.2 . . ? C1 C3 H3B 108.2 . . ? H3A C3 H3B 107.3 . . ? N C4 C3 118.1(7) . . ? N C4 H4A 107.8 . . ? C3 C4 H4A 107.8 . . ? N C4 H4B 107.8 . . ? C3 C4 H4B 107.8 . . ? H4A C4 H4B 107.1 . . ? C6 C5 N 114.8(6) . . ? C6 C5 H5A 108.6 . . ? N C5 H5A 108.6 . . ? C6 C5 H5B 108.6 . . ? N C5 H5B 108.6 . . ? H5A C5 H5B 107.6 . . ? C7 C6 C11 119.3(9) . . ? C7 C6 C5 122.1(9) . . ? C11 C6 C5 118.6(9) . . ? C6 C7 C8 119.5(11) . . ? C6 C7 H7 120.3 . . ? C8 C7 H7 120.3 . . ? C9 C8 C7 120.6(12) . . ? C9 C8 H8 119.7 . . ? C7 C8 H8 119.7 . . ? C10 C9 C8 119.7(12) . . ? C10 C9 H9 120.2 . . ? C8 C9 H9 120.2 . . ? C9 C10 C11 122.4(12) . . ? C9 C10 H10 118.8 . . ? C11 C10 H10 118.8 . . ? C10 C11 C6 118.4(10) . . ? C10 C11 H11 120.8 . . ? C6 C11 H11 120.8 . . ? C13 C12 N 114.5(7) . . ? C13 C12 H12A 108.6 . . ? N C12 H12A 108.6 . . ? C13 C12 H12B 108.6 . . ? N C12 H12B 108.6 . . ? H12A C12 H12B 107.6 . . ? C14 C13 C18 116.9(9) . . ? C14 C13 C12 121.3(8) . . ? C18 C13 C12 121.7(9) . . ? C13 C14 C15 122.0(9) . . ? C13 C14 H14 119.0 . . ? C15 C14 H14 119.0 . . ? C16 C15 C14 120.3(10) . . ? C16 C15 H15 119.8 . . ? C14 C15 H15 119.8 . . ? C15 C16 C17 119.2(11) . . ? C15 C16 H16 120.4 . . ? C17 C16 H16 120.4 . . ? C16 C17 C18 122.5(12) . . ? C16 C17 H17 118.7 . . ? C18 C17 H17 118.7 . . ? C13 C18 C17 119.0(11) . . ? C13 C18 H18 120.5 . . ? C17 C18 H18 120.5 . . ? C2 C19 H19A 109.5 . . ? C2 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C2 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C23 C22 Zn2 119.7(9) . . ? C23 C22 H22A 107.4 . . ? Zn2 C22 H22A 107.4 . . ? C23 C22 H22B 107.4 . . ? Zn2 C22 H22B 107.4 . . ? H22A C22 H22B 106.9 . . ? C22 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C22 C23 H30C 109.5 . . ? H23A C23 H30C 109.5 . . ? H23B C23 H30C 109.5 . . ? C21 C20 Zn1 120.9(11) . . ? C21 C20 H20A 107.1 . . ? Zn1 C20 H20A 107.1 . . ? C21 C20 H20B 107.1 . . ? Zn1 C20 H20B 107.1 . . ? H20A C20 H20B 106.8 . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? B8 B3 B6 108.2(12) . . ? B8 B3 B7 61.6(8) . . ? B6 B3 B7 61.2(11) . . ? B8 B3 B5 106.6(13) . . ? B6 B3 B5 57.4(12) . . ? B7 B3 B5 107.6(15) . . ? B8 B3 B4 58.7(8) . . ? B6 B3 B4 105.6(15) . . ? B7 B3 B4 108.4(11) . . ? B5 B3 B4 59.7(10) . . ? B8 B3 HB3 121.7 . . ? B6 B3 HB3 122.8 . . ? B7 B3 HB3 120.3 . . ? B5 B3 HB3 123.2 . . ? B4 B3 HB3 122.8 . . ? C2 B4 C1 54.1(7) . . ? C2 B4 B8 102.8(10) . . ? C1 B4 B8 59.0(7) . . ? C2 B4 B5 60.7(11) . . ? C1 B4 B5 103.9(12) . . ? B8 B4 B5 107.5(11) . . ? C2 B4 B3 105.3(11) . . ? C1 B4 B3 104.3(10) . . ? B8 B4 B3 59.6(9) . . ? B5 B4 B3 59.9(10) . . ? C2 B4 HB43 125.1 . . ? C1 B4 HB43 125.7 . . ? B8 B4 HB43 122.8 . . ? B5 B4 HB43 121.6 . . ? B3 B4 HB43 122.7 . . ? B6 B5 C2 103.4(13) . . ? B6 B5 B4 108.6(15) . . ? C2 B5 B4 58.1(8) . . ? B6 B5 B3 60.6(13) . . ? C2 B5 B3 103.7(11) . . ? B4 B5 B3 60.3(10) . . ? B6 B5 B11 60.7(11) . . ? C2 B5 B11 55.6(10) . . ? B4 B5 B11 105.2(12) . . ? B3 B5 B11 107.4(14) . . ? B6 B5 HB5 121.6 . . ? C2 B5 HB5 126.6 . . ? B4 B5 HB5 121.9 . . ? B3 B5 HB5 122.1 . . ? B11 B5 HB5 123.2 . . ? B5 B6 B3 62.0(12) . . ? B5 B6 B11 62.3(13) . . ? B3 B6 B11 109.7(12) . . ? B5 B6 B10 112.3(13) . . ? B3 B6 B10 108.4(13) . . ? B11 B6 B10 60.7(10) . . ? B5 B6 B7 110.2(13) . . ? B3 B6 B7 59.8(12) . . ? B11 B6 B7 106.5(11) . . ? B10 B6 B7 58.3(10) . . ? B5 B6 HB6 118.1 . . ? B3 B6 HB6 120.9 . . ? B11 B6 HB6 121.3 . . ? B10 B6 HB6 120.9 . . ? B7 B6 HB6 123.1 . . ? B10 B7 B3 109.5(14) . . ? B10 B7 B6 60.5(12) . . ? B3 B7 B6 59.0(11) . . ? B10 B7 B8 108.4(11) . . ? B3 B7 B8 58.7(8) . . ? B6 B7 B8 104.3(12) . . ? B10 B7 B9 60.1(8) . . ? B3 B7 B9 106.4(10) . . ? B6 B7 B9 105.1(13) . . ? B8 B7 B9 59.3(7) . . ? B10 B7 HB7 120.0 . . ? B3 B7 HB7 121.9 . . ? B6 B7 HB7 124.0 . . ? B8 B7 HB7 123.2 . . ? B9 B7 HB7 123.1 . . ? C1 B8 B4 60.2(8) . . ? C1 B8 B3 106.9(12) . . ? B4 B8 B3 61.7(9) . . ? C1 B8 B9 56.1(6) . . ? B4 B8 B9 107.7(11) . . ? B3 B8 B9 108.8(10) . . ? C1 B8 B7 104.5(10) . . ? B4 B8 B7 109.3(11) . . ? B3 B8 B7 59.7(9) . . ? B9 B8 B7 61.2(8) . . ? C1 B8 Zn2 99.7(6) . . ? B4 B8 Zn2 151.4(7) . . ? B3 B8 Zn2 146.8(10) . . ? B9 B8 Zn2 70.3(6) . . ? B7 B8 Zn2 94.8(8) . . ? C1 B8 HB8 124.8 . . ? B4 B8 HB8 120.2 . . ? B3 B8 HB8 121.0 . . ? B9 B8 HB8 122.2 . . ? B7 B8 HB8 122.0 . . ? Zn2 B8 HB8 52.1 . . ? C1 B9 B10 107.6(9) . . ? C1 B9 B8 58.9(7) . . ? B10 B9 B8 106.3(10) . . ? C1 B9 B7 105.3(10) . . ? B10 B9 B7 57.4(9) . . ? B8 B9 B7 59.5(8) . . ? C1 B9 Zn1 82.0(6) . . ? B10 B9 Zn1 62.1(7) . . ? B8 B9 Zn1 134.7(8) . . ? B7 B9 Zn1 118.4(9) . . ? C1 B9 Zn2 99.9(6) . . ? B10 B9 Zn2 143.6(8) . . ? B8 B9 Zn2 68.3(6) . . ? B7 B9 Zn2 92.9(8) . . ? Zn1 B9 Zn2 147.2(6) . . ? C1 B9 HB9 114(3) . . ? B10 B9 HB9 136(3) . . ? B8 B9 HB9 106(3) . . ? B7 B9 HB9 120(3) . . ? Zn1 B9 HB9 110(3) . . ? Zn2 B9 HB9 39(3) . . ? B7 B10 B6 61.2(12) . . ? B7 B10 B9 62.5(8) . . ? B6 B10 B9 107.4(12) . . ? B7 B10 B11 107.6(13) . . ? B6 B10 B11 59.3(11) . . ? B9 B10 B11 101.5(8) . . ? B7 B10 Zn1 132.4(8) . . ? B6 B10 Zn1 127.8(10) . . ? B9 B10 Zn1 71.4(7) . . ? B11 B10 Zn1 69.7(9) . . ? B7 B10 HB10 115.4 . . ? B6 B10 HB10 118.7 . . ? B9 B10 HB10 124.7 . . ? B11 B10 HB10 127.0 . . ? Zn1 B10 HB10 99.7 . . ? C2 B11 B6 105.0(14) . . ? C2 B11 B10 107.5(10) . . ? B6 B11 B10 60.1(11) . . ? C2 B11 B5 61.4(10) . . ? B6 B11 B5 57.0(13) . . ? B10 B11 B5 107.5(16) . . ? C2 B11 Zn1 81.9(8) . . ? B6 B11 Zn1 122.2(11) . . ? B10 B11 Zn1 63.2(8) . . ? B5 B11 Zn1 138.2(9) . . ? C2 B11 HB11 118.4 . . ? B6 B11 HB11 124.3 . . ? B10 B11 HB11 127.3 . . ? B5 B11 HB11 116.1 . . ? Zn1 B11 HB11 98.1 . . ? 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 C22 Zn2 N C4 -164.5(7) . . . . ? B8 Zn2 N C4 49.5(6) . . . . ? B9 Zn2 N C4 7.9(6) . . . . ? C22 Zn2 N C12 -44.1(8) . . . . ? B8 Zn2 N C12 170.0(5) . . . . ? B9 Zn2 N C12 128.4(5) . . . . ? C22 Zn2 N C5 72.0(8) . . . . ? B8 Zn2 N C5 -74.0(6) . . . . ? B9 Zn2 N C5 -115.6(6) . . . . ? C3 C1 C2 C19 -3.1(17) . . . . ? B9 C1 C2 C19 145.0(12) . . . . ? B8 C1 C2 C19 -144.5(12) . . . . ? B4 C1 C2 C19 -106.6(13) . . . . ? C3 C1 C2 B11 -149.4(12) . . . . ? B9 C1 C2 B11 -1.3(17) . . . . ? B8 C1 C2 B11 69.2(15) . . . . ? B4 C1 C2 B11 107.1(14) . . . . ? C3 C1 C2 B4 103.5(10) . . . . ? B9 C1 C2 B4 -108.4(10) . . . . ? B8 C1 C2 B4 -37.9(8) . . . . ? C3 C1 C2 B5 142.4(10) . . . . ? B9 C1 C2 B5 -69.5(13) . . . . ? B8 C1 C2 B5 0.9(12) . . . . ? B4 C1 C2 B5 38.8(10) . . . . ? C2 C1 C3 C4 152.6(9) . . . . ? B9 C1 C3 C4 8.2(14) . . . . ? B8 C1 C3 C4 -69.1(11) . . . . ? B4 C1 C3 C4 -137.4(9) . . . . ? C12 N C4 C3 174.1(7) . . . . ? C5 N C4 C3 59.2(9) . . . . ? Zn2 N C4 C3 -65.1(8) . . . . ? C1 C3 C4 N 68.0(10) . . . . ? C4 N C5 C6 172.9(7) . . . . ? C12 N C5 C6 56.7(9) . . . . ? Zn2 N C5 C6 -61.0(8) . . . . ? N C5 C6 C7 82.7(10) . . . . ? N C5 C6 C11 -97.4(9) . . . . ? C11 C6 C7 C8 0.6(13) . . . . ? C5 C6 C7 C8 -179.6(8) . . . . ? C6 C7 C8 C9 2.2(16) . . . . ? C7 C8 C9 C10 -2.5(18) . . . . ? C8 C9 C10 C11 0.1(18) . . . . ? C9 C10 C11 C6 2.7(15) . . . . ? C7 C6 C11 C10 -2.9(13) . . . . ? C5 C6 C11 C10 177.2(8) . . . . ? C4 N C12 C13 58.3(9) . . . . ? C5 N C12 C13 175.3(7) . . . . ? Zn2 N C12 C13 -65.7(8) . . . . ? N C12 C13 C14 -102.4(10) . . . . ? N C12 C13 C18 80.5(12) . . . . ? C18 C13 C14 C15 -1.3(16) . . . . ? C12 C13 C14 C15 -178.5(10) . . . . ? C13 C14 C15 C16 -0.4(18) . . . . ? C14 C15 C16 C17 2(2) . . . . ? C15 C16 C17 C18 -2(3) . . . . ? C14 C13 C18 C17 1.4(19) . . . . ? C12 C13 C18 C17 178.6(12) . . . . ? C16 C17 C18 C13 0(3) . . . . ? N Zn2 C22 C23 130.5(12) . . . . ? B8 Zn2 C22 C23 -89.2(14) . . . . ? B9 Zn2 C22 C23 -40.1(15) . . . . ? B10 Zn1 C20 C21 46(6) . . . . ? B11 Zn1 C20 C21 179.0(10) . . . . ? B9 Zn1 C20 C21 -56.7(17) . . . . ? C19 C2 B4 C1 112.4(11) . . . . ? B11 C2 B4 C1 -102.5(10) . . . . ? B5 C2 B4 C1 -138.2(10) . . . . ? C19 C2 B4 B8 147.6(9) . . . . ? C1 C2 B4 B8 35.2(7) . . . . ? B11 C2 B4 B8 -67.3(12) . . . . ? B5 C2 B4 B8 -103.1(11) . . . . ? C19 C2 B4 B5 -109.4(12) . . . . ? C1 C2 B4 B5 138.2(10) . . . . ? B11 C2 B4 B5 35.7(12) . . . . ? C19 C2 B4 B3 -150.8(11) . . . . ? C1 C2 B4 B3 96.8(10) . . . . ? B11 C2 B4 B3 -5.7(14) . . . . ? B5 C2 B4 B3 -41.5(10) . . . . ? C3 C1 B4 C2 -109.4(9) . . . . ? B9 C1 B4 C2 102.5(9) . . . . ? B8 C1 B4 C2 139.0(9) . . . . ? C3 C1 B4 B8 111.6(9) . . . . ? C2 C1 B4 B8 -139.0(9) . . . . ? B9 C1 B4 B8 -36.6(10) . . . . ? C3 C1 B4 B5 -146.1(11) . . . . ? C2 C1 B4 B5 -36.7(11) . . . . ? B9 C1 B4 B5 65.7(15) . . . . ? B8 C1 B4 B5 102.3(12) . . . . ? C3 C1 B4 B3 151.9(11) . . . . ? C2 C1 B4 B3 -98.7(12) . . . . ? B9 C1 B4 B3 3.7(15) . . . . ? B8 C1 B4 B3 40.3(11) . . . . ? B8 B3 B4 C2 -96.1(10) . . . . ? B6 B3 B4 C2 6.0(15) . . . . ? B7 B3 B4 C2 -58.2(16) . . . . ? B5 B3 B4 C2 41.8(11) . . . . ? B8 B3 B4 C1 -40.0(10) . . . . ? B6 B3 B4 C1 62.2(15) . . . . ? B7 B3 B4 C1 -2.0(18) . . . . ? B5 B3 B4 C1 98.0(13) . . . . ? B6 B3 B4 B8 102.1(13) . . . . ? B7 B3 B4 B8 37.9(12) . . . . ? B5 B3 B4 B8 137.9(13) . . . . ? B8 B3 B4 B5 -137.9(13) . . . . ? B6 B3 B4 B5 -35.8(12) . . . . ? B7 B3 B4 B5 -100.0(16) . . . . ? C19 C2 B5 B6 -149.6(15) . . . . ? C1 C2 B5 B6 64.2(17) . . . . ? B11 C2 B5 B6 -39.4(14) . . . . ? B4 C2 B5 B6 103.8(17) . . . . ? C19 C2 B5 B4 106.6(12) . . . . ? C1 C2 B5 B4 -39.6(10) . . . . ? B11 C2 B5 B4 -143.2(13) . . . . ? C19 C2 B5 B3 147.9(12) . . . . ? C1 C2 B5 B3 1.7(14) . . . . ? B11 C2 B5 B3 -101.9(13) . . . . ? B4 C2 B5 B3 41.3(11) . . . . ? C19 C2 B5 B11 -110.2(14) . . . . ? C1 C2 B5 B11 103.6(11) . . . . ? B4 C2 B5 B11 143.2(13) . . . . ? C2 B4 B5 B6 -94.5(16) . . . . ? C1 B4 B5 B6 -60.7(19) . . . . ? B8 B4 B5 B6 1(2) . . . . ? B3 B4 B5 B6 38.0(15) . . . . ? C1 B4 B5 C2 33.8(9) . . . . ? B8 B4 B5 C2 95.2(11) . . . . ? B3 B4 B5 C2 132.4(12) . . . . ? C2 B4 B5 B3 -132.4(12) . . . . ? C1 B4 B5 B3 -98.7(12) . . . . ? B8 B4 B5 B3 -37.3(12) . . . . ? C2 B4 B5 B11 -30.8(12) . . . . ? C1 B4 B5 B11 3.0(17) . . . . ? B8 B4 B5 B11 64.4(17) . . . . ? B3 B4 B5 B11 101.7(15) . . . . ? B8 B3 B5 B6 -101.3(13) . . . . ? B7 B3 B5 B6 -36.6(11) . . . . ? B4 B3 B5 B6 -138.0(13) . . . . ? B8 B3 B5 C2 -3.5(15) . . . . ? B6 B3 B5 C2 97.9(13) . . . . ? B7 B3 B5 C2 61.3(12) . . . . ? B4 B3 B5 C2 -40.1(9) . . . . ? B8 B3 B5 B4 36.7(10) . . . . ? B6 B3 B5 B4 138.0(13) . . . . ? B7 B3 B5 B4 101.4(11) . . . . ? B8 B3 B5 B11 -61.3(13) . . . . ? B6 B3 B5 B11 40.1(10) . . . . ? B7 B3 B5 B11 3.5(14) . . . . ? B4 B3 B5 B11 -97.9(12) . . . . ? C2 B5 B6 B3 -98.3(13) . . . . ? B4 B5 B6 B3 -37.9(14) . . . . ? B11 B5 B6 B3 -135.2(12) . . . . ? C2 B5 B6 B11 36.9(12) . . . . ? B4 B5 B6 B11 97.4(15) . . . . ? B3 B5 B6 B11 135.2(12) . . . . ? C2 B5 B6 B10 1(2) . . . . ? B4 B5 B6 B10 62(2) . . . . ? B3 B5 B6 B10 99.7(17) . . . . ? B11 B5 B6 B10 -35.5(14) . . . . ? C2 B5 B6 B7 -62(2) . . . . ? B4 B5 B6 B7 -1(2) . . . . ? B3 B5 B6 B7 36.7(14) . . . . ? B11 B5 B6 B7 -98.6(15) . . . . ? B8 B3 B6 B5 98.4(14) . . . . ? B7 B3 B6 B5 139.6(13) . . . . ? B4 B3 B6 B5 36.9(12) . . . . ? B8 B3 B6 B11 56.9(18) . . . . ? B7 B3 B6 B11 98.1(14) . . . . ? B5 B3 B6 B11 -41.5(13) . . . . ? B4 B3 B6 B11 -4.6(17) . . . . ? B8 B3 B6 B10 -7.7(19) . . . . ? B7 B3 B6 B10 33.5(12) . . . . ? B5 B3 B6 B10 -106.1(15) . . . . ? B4 B3 B6 B10 -69.2(16) . . . . ? B8 B3 B6 B7 -41.2(12) . . . . ? B5 B3 B6 B7 -139.6(13) . . . . ? B4 B3 B6 B7 -102.7(12) . . . . ? B8 B3 B7 B10 100.1(12) . . . . ? B6 B3 B7 B10 -34.6(11) . . . . ? B5 B3 B7 B10 0.4(14) . . . . ? B4 B3 B7 B10 63.5(16) . . . . ? B8 B3 B7 B6 134.7(14) . . . . ? B5 B3 B7 B6 35.0(11) . . . . ? B4 B3 B7 B6 98.1(16) . . . . ? B6 B3 B7 B8 -134.7(14) . . . . ? B5 B3 B7 B8 -99.7(12) . . . . ? B4 B3 B7 B8 -36.6(12) . . . . ? B8 B3 B7 B9 36.6(11) . . . . ? B6 B3 B7 B9 -98.0(13) . . . . ? B5 B3 B7 B9 -63.1(14) . . . . ? B4 B3 B7 B9 0.0(18) . . . . ? B5 B6 B7 B10 104.4(17) . . . . ? B3 B6 B7 B10 142.0(12) . . . . ? B11 B6 B7 B10 38.5(11) . . . . ? B5 B6 B7 B3 -37.6(15) . . . . ? B11 B6 B7 B3 -103.6(14) . . . . ? B10 B6 B7 B3 -142.0(12) . . . . ? B5 B6 B7 B8 1(2) . . . . ? B3 B6 B7 B8 38.8(11) . . . . ? B11 B6 B7 B8 -64.7(16) . . . . ? B10 B6 B7 B8 -103.2(11) . . . . ? B5 B6 B7 B9 62.7(19) . . . . ? B3 B6 B7 B9 100.3(12) . . . . ? B11 B6 B7 B9 -3.2(16) . . . . ? B10 B6 B7 B9 -41.7(9) . . . . ? C3 C1 B8 B4 -101.6(10) . . . . ? C2 C1 B8 B4 38.7(8) . . . . ? B9 C1 B8 B4 143.6(9) . . . . ? C3 C1 B8 B3 -143.6(9) . . . . ? C2 C1 B8 B3 -3.2(11) . . . . ? B9 C1 B8 B3 101.6(10) . . . . ? B4 C1 B8 B3 -42.0(9) . . . . ? C3 C1 B8 B9 114.8(10) . . . . ? C2 C1 B8 B9 -104.8(9) . . . . ? B4 C1 B8 B9 -143.6(9) . . . . ? C3 C1 B8 B7 154.1(9) . . . . ? C2 C1 B8 B7 -65.5(11) . . . . ? B9 C1 B8 B7 39.4(9) . . . . ? B4 C1 B8 B7 -104.2(11) . . . . ? C3 C1 B8 Zn2 56.6(9) . . . . ? C2 C1 B8 Zn2 -163.0(6) . . . . ? B9 C1 B8 Zn2 -58.2(6) . . . . ? B4 C1 B8 Zn2 158.2(8) . . . . ? C2 B4 B8 C1 -33.0(7) . . . . ? B5 B4 B8 C1 -96.0(13) . . . . ? B3 B4 B8 C1 -133.4(12) . . . . ? C2 B4 B8 B3 100.4(12) . . . . ? C1 B4 B8 B3 133.4(12) . . . . ? B5 B4 B8 B3 37.4(13) . . . . ? C2 B4 B8 B9 -1.9(10) . . . . ? C1 B4 B8 B9 31.1(7) . . . . ? B5 B4 B8 B9 -64.8(14) . . . . ? B3 B4 B8 B9 -102.3(11) . . . . ? C2 B4 B8 B7 63.0(11) . . . . ? C1 B4 B8 B7 96.1(10) . . . . ? B5 B4 B8 B7 0.1(16) . . . . ? B3 B4 B8 B7 -37.4(12) . . . . ? C2 B4 B8 Zn2 -83(2) . . . . ? C1 B4 B8 Zn2 -49.9(19) . . . . ? B5 B4 B8 Zn2 -145.9(17) . . . . ? B3 B4 B8 Zn2 177(2) . . . . ? B6 B3 B8 C1 -56.3(15) . . . . ? B7 B3 B8 C1 -97.3(12) . . . . ? B5 B3 B8 C1 4.1(14) . . . . ? B4 B3 B8 C1 41.2(10) . . . . ? B6 B3 B8 B4 -97.5(16) . . . . ? B7 B3 B8 B4 -138.5(14) . . . . ? B5 B3 B8 B4 -37.1(11) . . . . ? B6 B3 B8 B9 2.9(17) . . . . ? B7 B3 B8 B9 -38.1(12) . . . . ? B5 B3 B8 B9 63.3(13) . . . . ? B4 B3 B8 B9 100.4(11) . . . . ? B6 B3 B8 B7 41.0(13) . . . . ? B5 B3 B8 B7 101.4(14) . . . . ? B4 B3 B8 B7 138.5(14) . . . . ? B6 B3 B8 Zn2 85(2) . . . . ? B7 B3 B8 Zn2 44(2) . . . . ? B5 B3 B8 Zn2 145.8(15) . . . . ? B4 B3 B8 Zn2 -177.1(18) . . . . ? B10 B7 B8 C1 -0.8(14) . . . . ? B3 B7 B8 C1 101.3(13) . . . . ? B6 B7 B8 C1 62.3(14) . . . . ? B9 B7 B8 C1 -36.9(8) . . . . ? B10 B7 B8 B4 -63.9(14) . . . . ? B3 B7 B8 B4 38.2(13) . . . . ? B6 B7 B8 B4 -0.8(16) . . . . ? B9 B7 B8 B4 -100.0(11) . . . . ? B10 B7 B8 B3 -102.2(15) . . . . ? B6 B7 B8 B3 -39.0(13) . . . . ? B9 B7 B8 B3 -138.3(14) . . . . ? B10 B7 B8 B9 36.1(11) . . . . ? B3 B7 B8 B9 138.3(14) . . . . ? B6 B7 B8 B9 99.3(13) . . . . ? B10 B7 B8 Zn2 100.5(11) . . . . ? B3 B7 B8 Zn2 -157.4(12) . . . . ? B6 B7 B8 Zn2 163.6(11) . . . . ? B9 B7 B8 Zn2 64.4(7) . . . . ? C22 Zn2 B8 C1 161.7(6) . . . . ? N Zn2 B8 C1 -43.4(6) . . . . ? B9 Zn2 B8 C1 48.6(6) . . . . ? C22 Zn2 B8 B4 -155.9(19) . . . . ? N Zn2 B8 B4 -1(2) . . . . ? B9 Zn2 B8 B4 91(2) . . . . ? C22 Zn2 B8 B3 18.7(19) . . . . ? N Zn2 B8 B3 173.6(18) . . . . ? B9 Zn2 B8 B3 -94.4(18) . . . . ? C22 Zn2 B8 B9 113.2(6) . . . . ? N Zn2 B8 B9 -91.9(5) . . . . ? C22 Zn2 B8 B7 56.1(9) . . . . ? N Zn2 B8 B7 -149.0(8) . . . . ? B9 Zn2 B8 B7 -57.1(8) . . . . ? C3 C1 B9 B10 151.4(11) . . . . ? C2 C1 B9 B10 5.4(14) . . . . ? B8 C1 B9 B10 -98.8(11) . . . . ? B4 C1 B9 B10 -63.8(13) . . . . ? C3 C1 B9 B8 -109.8(11) . . . . ? C2 C1 B9 B8 104.2(11) . . . . ? B4 C1 B9 B8 35.0(10) . . . . ? C3 C1 B9 B7 -148.6(10) . . . . ? C2 C1 B9 B7 65.4(13) . . . . ? B8 C1 B9 B7 -38.7(9) . . . . ? B4 C1 B9 B7 -3.7(14) . . . . ? C3 C1 B9 Zn1 94.1(9) . . . . ? C2 C1 B9 Zn1 -51.9(9) . . . . ? B8 C1 B9 Zn1 -156.1(7) . . . . ? B4 C1 B9 Zn1 -121.0(9) . . . . ? C3 C1 B9 Zn2 -52.8(11) . . . . ? C2 C1 B9 Zn2 161.2(9) . . . . ? B8 C1 B9 Zn2 57.1(7) . . . . ? B4 C1 B9 Zn2 92.1(9) . . . . ? B4 B8 B9 C1 -32.7(8) . . . . ? B3 B8 B9 C1 -98.1(12) . . . . ? B7 B8 B9 C1 -135.5(11) . . . . ? Zn2 B8 B9 C1 117.1(6) . . . . ? C1 B8 B9 B10 101.0(9) . . . . ? B4 B8 B9 B10 68.3(10) . . . . ? B3 B8 B9 B10 2.9(14) . . . . ? B7 B8 B9 B10 -34.5(10) . . . . ? Zn2 B8 B9 B10 -141.8(8) . . . . ? C1 B8 B9 B7 135.5(11) . . . . ? B4 B8 B9 B7 102.8(11) . . . . ? B3 B8 B9 B7 37.4(12) . . . . ? Zn2 B8 B9 B7 -107.3(9) . . . . ? C1 B8 B9 Zn1 34.4(9) . . . . ? B4 B8 B9 Zn1 1.7(13) . . . . ? B3 B8 B9 Zn1 -63.7(14) . . . . ? B7 B8 B9 Zn1 -101.1(12) . . . . ? Zn2 B8 B9 Zn1 151.5(9) . . . . ? C1 B8 B9 Zn2 -117.1(6) . . . . ? B4 B8 B9 Zn2 -149.9(8) . . . . ? B3 B8 B9 Zn2 144.7(11) . . . . ? B7 B8 B9 Zn2 107.3(9) . . . . ? B10 B7 B9 C1 -101.4(10) . . . . ? B3 B7 B9 C1 2.1(15) . . . . ? B6 B7 B9 C1 -59.5(13) . . . . ? B8 B7 B9 C1 38.5(9) . . . . ? B3 B7 B9 B10 103.5(14) . . . . ? B6 B7 B9 B10 41.9(11) . . . . ? B8 B7 B9 B10 139.8(12) . . . . ? B10 B7 B9 B8 -139.8(12) . . . . ? B3 B7 B9 B8 -36.4(12) . . . . ? B6 B7 B9 B8 -97.9(13) . . . . ? B10 B7 B9 Zn1 -12.3(9) . . . . ? B3 B7 B9 Zn1 91.2(13) . . . . ? B6 B7 B9 Zn1 29.6(14) . . . . ? B8 B7 B9 Zn1 127.6(9) . . . . ? B10 B7 B9 Zn2 157.6(8) . . . . ? B3 B7 B9 Zn2 -99.0(12) . . . . ? B6 B7 B9 Zn2 -160.5(10) . . . . ? B8 B7 B9 Zn2 -62.6(7) . . . . ? C20 Zn1 B9 C1 -76.3(10) . . . . ? B10 Zn1 B9 C1 114.9(9) . . . . ? B11 Zn1 B9 C1 69.1(6) . . . . ? C20 Zn1 B9 B10 168.8(10) . . . . ? B11 Zn1 B9 B10 -45.7(7) . . . . ? C20 Zn1 B9 B8 -105.6(13) . . . . ? B10 Zn1 B9 B8 85.6(12) . . . . ? B11 Zn1 B9 B8 39.9(10) . . . . ? C20 Zn1 B9 B7 -179.5(10) . . . . ? B10 Zn1 B9 B7 11.7(9) . . . . ? B11 Zn1 B9 B7 -34.0(9) . . . . ? C20 Zn1 B9 Zn2 19.6(14) . . . . ? B10 Zn1 B9 Zn2 -149.3(12) . . . . ? B11 Zn1 B9 Zn2 165.0(10) . . . . ? C22 Zn2 B9 C1 -145.4(7) . . . . ? N Zn2 B9 C1 40.8(7) . . . . ? B8 Zn2 B9 C1 -50.7(7) . . . . ? C22 Zn2 B9 B10 -6.5(18) . . . . ? N Zn2 B9 B10 179.8(15) . . . . ? B8 Zn2 B9 B10 88.3(16) . . . . ? C22 Zn2 B9 B8 -94.7(7) . . . . ? N Zn2 B9 B8 91.5(5) . . . . ? C22 Zn2 B9 B7 -39.3(9) . . . . ? N Zn2 B9 B7 146.9(7) . . . . ? B8 Zn2 B9 B7 55.4(8) . . . . ? C22 Zn2 B9 Zn1 124.0(9) . . . . ? N Zn2 B9 Zn1 -49.7(9) . . . . ? B8 Zn2 B9 Zn1 -141.3(11) . . . . ? B3 B7 B10 B6 34.0(10) . . . . ? B8 B7 B10 B6 96.4(12) . . . . ? B9 B7 B10 B6 132.2(10) . . . . ? B3 B7 B10 B9 -98.1(10) . . . . ? B6 B7 B10 B9 -132.2(10) . . . . ? B8 B7 B10 B9 -35.8(10) . . . . ? B3 B7 B10 B11 -4.1(13) . . . . ? B6 B7 B10 B11 -38.1(10) . . . . ? B8 B7 B10 B11 58.3(14) . . . . ? B9 B7 B10 B11 94.1(10) . . . . ? B3 B7 B10 Zn1 -82.4(16) . . . . ? B6 B7 B10 Zn1 -116.4(14) . . . . ? B8 B7 B10 Zn1 -20(2) . . . . ? B9 B7 B10 Zn1 15.8(13) . . . . ? B5 B6 B10 B7 -100.7(18) . . . . ? B3 B6 B10 B7 -34.1(13) . . . . ? B11 B6 B10 B7 -136.8(11) . . . . ? B5 B6 B10 B9 -57(2) . . . . ? B3 B6 B10 B9 9.5(18) . . . . ? B11 B6 B10 B9 -93.3(11) . . . . ? B7 B6 B10 B9 43.6(10) . . . . ? B5 B6 B10 B11 36.2(15) . . . . ? B3 B6 B10 B11 102.8(14) . . . . ? B7 B6 B10 B11 136.8(11) . . . . ? B5 B6 B10 Zn1 23(2) . . . . ? B3 B6 B10 Zn1 89.2(19) . . . . ? B11 B6 B10 Zn1 -13.6(13) . . . . ? B7 B6 B10 Zn1 123.3(13) . . . . ? C1 B9 B10 B7 97.3(11) . . . . ? B8 B9 B10 B7 35.4(10) . . . . ? Zn1 B9 B10 B7 167.8(10) . . . . ? Zn2 B9 B10 B7 -40.0(16) . . . . ? C1 B9 B10 B6 54.4(15) . . . . ? B8 B9 B10 B6 -7.5(14) . . . . ? B7 B9 B10 B6 -42.9(12) . . . . ? Zn1 B9 B10 B6 124.9(12) . . . . ? Zn2 B9 B10 B6 -82.9(16) . . . . ? C1 B9 B10 B11 -6.8(15) . . . . ? B8 B9 B10 B11 -68.7(14) . . . . ? B7 B9 B10 B11 -104.0(14) . . . . ? Zn1 B9 B10 B11 63.8(10) . . . . ? Zn2 B9 B10 B11 -144.0(13) . . . . ? C1 B9 B10 Zn1 -70.5(8) . . . . ? B8 B9 B10 Zn1 -132.4(8) . . . . ? B7 B9 B10 Zn1 -167.8(10) . . . . ? Zn2 B9 B10 Zn1 152.2(13) . . . . ? C20 Zn1 B10 B7 -125(5) . . . . ? B11 Zn1 B10 B7 95.7(16) . . . . ? B9 Zn1 B10 B7 -14.7(12) . . . . ? C20 Zn1 B10 B6 151(5) . . . . ? B11 Zn1 B10 B6 12.4(13) . . . . ? B9 Zn1 B10 B6 -98.0(15) . . . . ? C20 Zn1 B10 B9 -111(5) . . . . ? B11 Zn1 B10 B9 110.4(9) . . . . ? C20 Zn1 B10 B11 139(5) . . . . ? B9 Zn1 B10 B11 -110.4(9) . . . . ? C19 C2 B11 B6 147.1(13) . . . . ? C1 C2 B11 B6 -66.1(16) . . . . ? B4 C2 B11 B6 2.9(15) . . . . ? B5 C2 B11 B6 37.9(14) . . . . ? C19 C2 B11 B10 -150.2(14) . . . . ? C1 C2 B11 B10 -3.3(19) . . . . ? B4 C2 B11 B10 65.6(16) . . . . ? B5 C2 B11 B10 100.7(17) . . . . ? C19 C2 B11 B5 109.1(15) . . . . ? C1 C2 B11 B5 -104.0(15) . . . . ? B4 C2 B11 B5 -35.1(13) . . . . ? C19 C2 B11 Zn1 -91.7(12) . . . . ? C1 C2 B11 Zn1 55.2(12) . . . . ? B4 C2 B11 Zn1 124.1(9) . . . . ? B5 C2 B11 Zn1 159.2(12) . . . . ? B5 B6 B11 C2 -40.1(12) . . . . ? B3 B6 B11 C2 1.3(17) . . . . ? B10 B6 B11 C2 101.9(11) . . . . ? B7 B6 B11 C2 64.5(15) . . . . ? B5 B6 B11 B10 -141.9(13) . . . . ? B3 B6 B11 B10 -100.6(14) . . . . ? B7 B6 B11 B10 -37.4(10) . . . . ? B3 B6 B11 B5 41.3(12) . . . . ? B10 B6 B11 B5 141.9(13) . . . . ? B7 B6 B11 B5 104.5(15) . . . . ? B5 B6 B11 Zn1 -129.9(12) . . . . ? B3 B6 B11 Zn1 -88.5(15) . . . . ? B10 B6 B11 Zn1 12.0(11) . . . . ? B7 B6 B11 Zn1 -25.3(17) . . . . ? B7 B10 B11 C2 -58.5(16) . . . . ? B6 B10 B11 C2 -97.5(16) . . . . ? B9 B10 B11 C2 6.0(18) . . . . ? Zn1 B10 B11 C2 71.1(12) . . . . ? B7 B10 B11 B6 39.0(11) . . . . ? B9 B10 B11 B6 103.5(14) . . . . ? Zn1 B10 B11 B6 168.6(11) . . . . ? B7 B10 B11 B5 6.2(13) . . . . ? B6 B10 B11 B5 -32.8(11) . . . . ? B9 B10 B11 B5 70.7(13) . . . . ? Zn1 B10 B11 B5 135.8(9) . . . . ? B7 B10 B11 Zn1 -129.6(9) . . . . ? B6 B10 B11 Zn1 -168.6(11) . . . . ? B9 B10 B11 Zn1 -65.0(9) . . . . ? B6 B5 B11 C2 134.9(14) . . . . ? B4 B5 B11 C2 31.8(11) . . . . ? B3 B5 B11 C2 94.9(11) . . . . ? C2 B5 B11 B6 -134.9(14) . . . . ? B4 B5 B11 B6 -103.1(17) . . . . ? B3 B5 B11 B6 -40.0(12) . . . . ? B6 B5 B11 B10 34.1(11) . . . . ? C2 B5 B11 B10 -100.8(11) . . . . ? B4 B5 B11 B10 -69.1(15) . . . . ? B3 B5 B11 B10 -5.9(13) . . . . ? B6 B5 B11 Zn1 103.1(18) . . . . ? C2 B5 B11 Zn1 -31.8(18) . . . . ? B4 B5 B11 Zn1 0(3) . . . . ? B3 B5 B11 Zn1 63(2) . . . . ? C20 Zn1 B11 C2 73.9(13) . . . . ? B10 Zn1 B11 C2 -114.3(12) . . . . ? B9 Zn1 B11 C2 -69.2(8) . . . . ? C20 Zn1 B11 B6 176.6(12) . . . . ? B10 Zn1 B11 B6 -11.7(11) . . . . ? B9 Zn1 B11 B6 33.4(11) . . . . ? C20 Zn1 B11 B10 -171.7(9) . . . . ? B9 Zn1 B11 B10 45.1(7) . . . . ? C20 Zn1 B11 B5 102(2) . . . . ? B10 Zn1 B11 B5 -86(2) . . . . ? B9 Zn1 B11 B5 -41.4(19) . . . . ? _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 28.41 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 0.617 _refine_diff_density_min -0.797 _refine_diff_density_rms 0.115