# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_I _database_code_depnum_ccdc_archive 'CCDC 894344' #TrackingRef 'TW21.cif' _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C8 H27 B11 N2 Sn' _chemical_formula_iupac ? _chemical_formula_weight 388.92 _chemical_melting_point ? _space_group_crystal_system orthorhombic _space_group_name_H-M_alt 'P b c a' _space_group_name_Hall '-P 2ac 2ab' loop_ _space_group_symop_operation_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, z+1/2' '-x, -y, -z' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' 'x-1/2, y, -z-1/2' _cell_length_a 11.7586(6) _cell_length_b 12.7204(6) _cell_length_c 23.8490(12) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3567.2(3) _cell_formula_units_Z 8 _cell_measurement_reflns_used 124 _cell_measurement_theta_min 3.7847 _cell_measurement_theta_max 20.3316 _cell_measurement_temperature 110.(2) _exptl_crystal_description prism _exptl_crystal_colour 'clear pale colourless' _exptl_crystal_size_max 0.295 _exptl_crystal_size_mid 0.246 _exptl_crystal_size_min 0.223 _exptl_crystal_density_diffrn 1.448 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1552 _exptl_absorpt_coefficient_mu 1.420 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS V2008/1 (Bruker AXS)' _exptl_absorpt_correction_T_min 0.6717 _exptl_absorpt_correction_T_max 0.7455 _exptl_special_details ; ; _diffrn_ambient_temperature 110.(2) _diffrn_source ? _diffrn_source_type 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator mirror _diffrn_measurement_device_type 'Bruker APEX II' _diffrn_measurement_method 'omega scans, phi scans' _diffrn_detector_area_resol_mean 8.3333 _diffrn_reflns_number 51530 _diffrn_reflns_av_R_equivalents 0.0497 _diffrn_reflns_av_sigmaI/netI 0.0179 _diffrn_reflns_theta_min 1.71 _diffrn_reflns_theta_max 27.06 _diffrn_reflns_theta_full 27.06 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measured_fraction_theta_full 0.996 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 29 _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. ; _reflns_number_total 3894 _reflns_number_gt 3511 _reflns_threshold_expression >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all 0.0476 _refine_ls_R_factor_gt 0.0417 _refine_ls_wR_factor_gt 0.1013 _refine_ls_wR_factor_ref 0.1046 _refine_ls_goodness_of_fit_ref 1.142 _refine_ls_restrained_S_all 1.142 _refine_ls_number_reflns 3894 _refine_ls_number_parameters 203 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0329P)^2^+16.6586P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 2.358 _refine_diff_density_min -1.194 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _computing_data_collection ? _computing_cell_refinement 'APEX2 v2011.8-0 (Bruker AXS)' _computing_data_reduction 'SAINT V7.68A (Bruker AXS, 2009)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material ? loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Sn Sn1 0.27195(2) 0.76427(2) 0.118868(12) 0.02398(11) Uani d . 1 . . N N2 0.1663(3) 0.8813(3) 0.00542(16) 0.0357(9) Uani d . 1 . . B B3 0.1802(4) 0.9328(3) 0.12471(19) 0.0235(9) Uani d . 1 . . H H28 0.2478 0.9942 0.12 0.028 Uiso calc R 1 . . B B4 0.1276(4) 0.8548(4) 0.0652(2) 0.0260(9) Uani d . 1 . . C C7 0.1494(5) 0.8352(4) -0.0409(2) 0.0463(12) Uani d . 1 . . H H26 0.1785 0.8686 -0.0735 0.056 Uiso calc R 1 . . C C8 0.0906(5) 0.7376(5) -0.0489(2) 0.0518(14) Uani d . 1 . . H H1 0.0511 0.7182 -0.0142 0.078 Uiso calc R 1 . . H H24 0.1454 0.6826 -0.0587 0.078 Uiso calc R 1 . . H H2 0.0351 0.7453 -0.0793 0.078 Uiso calc R 1 . . C C6 0.2366(5) 0.9814(4) -0.0022(2) 0.0429(12) Uani d . 1 . . H H22 0.2162 1.0156 -0.0381 0.051 Uiso calc R 1 . . H H8 0.2198 1.0313 0.0286 0.051 Uiso calc R 1 . . C C5 0.3600(5) 0.9554(4) -0.0021(3) 0.0482(13) Uani d . 1 . . H H20 0.3815 0.9276 0.0347 0.072 Uiso calc R 1 . . H H32 0.4042 1.019 -0.01 0.072 Uiso calc R 1 . . H H5 0.3755 0.9024 -0.0309 0.072 Uiso calc R 1 . . N N1 0.1209(3) 0.6312(3) 0.20829(15) 0.0308(8) Uani d . 1 . . C C3 0.2055(4) 0.6459(4) 0.25635(19) 0.0355(10) Uani d . 1 . . H H23 0.2382 0.5769 0.2667 0.043 Uiso calc R 1 . . H H19 0.2685 0.6919 0.2437 0.043 Uiso calc R 1 . . C C1 -0.0012(4) 0.4988(4) 0.1620(2) 0.0361(10) Uani d . 1 . . H H27 -0.0762 0.4906 0.1795 0.054 Uiso calc R 1 . . H H31 0.0249 0.4306 0.1479 0.054 Uiso calc R 1 . . H H30 -0.0066 0.5487 0.1308 0.054 Uiso calc R 1 . . B B5 0.0771(4) 0.7263(4) 0.0931(2) 0.0250(9) Uani d . 1 . . H H5A 0.0762 0.6519 0.068 0.03 Uiso calc R 1 . . B B9 0.0421(4) 0.9544(4) 0.0962(2) 0.0271(10) Uani d . 1 . . H H9A 0.0224 1.0284 0.0727 0.033 Uiso calc R 1 . . B B11 -0.0597(4) 0.8938(4) 0.1407(2) 0.0310(10) Uani d . 1 . . H H11A -0.1468 0.9278 0.1464 0.037 Uiso calc R 1 . . B B6 -0.0362(4) 0.7562(4) 0.1395(2) 0.0284(10) Uani d . 1 . . H H6 -0.1083 0.6994 0.1445 0.034 Uiso calc R 1 . . B B7 0.0143(4) 0.8321(4) 0.1968(2) 0.0268(10) Uani d . 1 . . H H7 -0.0241 0.8252 0.2396 0.032 Uiso calc R 1 . . B B1 0.0987(4) 0.7285(3) 0.1694(2) 0.0248(9) Uani d . 1 . . C C4 0.1497(4) 0.6939(4) 0.3068(2) 0.0417(11) Uani d . 1 . . H H29 0.113 0.7601 0.296 0.062 Uiso calc R 1 . . H H25 0.2071 0.7077 0.3356 0.062 Uiso calc R 1 . . H H21 0.0924 0.6454 0.3216 0.062 Uiso calc R 1 . . C C2 0.0808(4) 0.5390(3) 0.2042(2) 0.0332(10) Uani d . 1 . . H H2A 0.1064 0.4897 0.2313 0.04 Uiso calc R 1 . . B B2 0.1626(4) 0.8558(3) 0.1890(2) 0.0247(9) Uani d . 1 . . H H2B 0.2181 0.8664 0.2267 0.03 Uiso calc R 1 . . B B8 0.0631(4) 0.9547(4) 0.1703(2) 0.0271(10) Uani d . 1 . . H H8A 0.057 1.0288 0.1956 0.032 Uiso calc R 1 . . B B10 -0.0191(4) 0.8310(4) 0.0771(2) 0.0292(10) Uani d . 1 . . H H10 -0.079 0.8236 0.0408 0.035 Uiso calc R 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Sn1 0.02077(16) 0.02130(15) 0.02988(17) 0.00286(10) 0.00513(10) 0.00347(11) N2 0.036(2) 0.036(2) 0.035(2) 0.0107(17) -0.0069(17) -0.0035(17) B3 0.024(2) 0.020(2) 0.027(2) 0.0015(17) 0.0009(18) 0.0013(17) B4 0.025(2) 0.020(2) 0.033(3) 0.0025(17) -0.0031(19) 0.0003(18) C7 0.049(3) 0.050(3) 0.039(3) 0.007(2) -0.007(2) 0.001(2) C8 0.055(3) 0.055(3) 0.045(3) -0.008(3) -0.007(3) 0.001(3) C6 0.054(3) 0.036(3) 0.038(3) 0.009(2) 0.011(2) 0.012(2) C5 0.050(3) 0.039(3) 0.056(3) -0.003(2) 0.010(3) 0.003(2) N1 0.034(2) 0.0266(18) 0.032(2) 0.0040(15) 0.0113(16) 0.0016(15) C3 0.042(3) 0.034(2) 0.030(2) -0.0024(19) -0.0062(19) 0.0048(19) C1 0.034(2) 0.027(2) 0.047(3) 0.0006(18) 0.001(2) -0.005(2) B5 0.024(2) 0.023(2) 0.028(2) -0.0042(17) -0.0020(18) -0.0018(18) B9 0.029(2) 0.022(2) 0.030(2) 0.0058(18) -0.0019(19) 0.0019(19) B11 0.025(2) 0.030(2) 0.038(3) 0.0068(19) 0.003(2) 0.001(2) B6 0.018(2) 0.026(2) 0.042(3) 0.0007(17) 0.0006(19) -0.001(2) B7 0.026(2) 0.025(2) 0.030(2) 0.0049(18) 0.0090(19) -0.0004(18) B1 0.027(2) 0.020(2) 0.028(2) 0.0024(17) 0.0077(18) 0.0010(17) C4 0.040(3) 0.048(3) 0.037(3) -0.007(2) -0.005(2) 0.004(2) C2 0.036(2) 0.028(2) 0.035(2) 0.0034(18) 0.0140(19) 0.0027(18) B2 0.027(2) 0.022(2) 0.025(2) 0.0015(17) 0.0006(18) 0.0008(17) B8 0.030(2) 0.024(2) 0.027(2) 0.0057(18) 0.0056(19) -0.0009(18) B10 0.024(2) 0.031(2) 0.032(3) 0.0031(19) -0.0030(19) 0.000(2) _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_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Sn1 B3 . 2.405(4) ? Sn1 B2 . 2.410(5) ? Sn1 B1 . 2.410(5) ? Sn1 B4 . 2.418(5) ? Sn1 B5 . 2.421(5) ? N2 C7 . 1.266(6) ? N2 C6 . 1.529(6) ? N2 B4 . 1.535(6) ? B3 B8 . 1.777(7) ? B3 B9 . 1.781(7) ? B3 B2 . 1.831(6) ? B3 B4 . 1.839(7) ? B3 H28 . 1.12 ? B4 B10 . 1.773(7) ? B4 B9 . 1.778(7) ? B4 B5 . 1.862(6) ? C7 C8 . 1.434(8) ? C7 H26 . 0.95 ? C8 H1 . 0.98 ? C8 H24 . 0.98 ? C8 H2 . 0.98 ? C6 C5 . 1.488(7) ? C6 H22 . 0.99 ? C6 H8 . 0.99 ? C5 H20 . 0.98 ? C5 H32 . 0.98 ? C5 H5 . 0.98 ? N1 C2 . 1.268(6) ? N1 C3 . 1.529(6) ? N1 B1 . 1.568(6) ? C3 C4 . 1.500(7) ? C3 H23 . 0.99 ? C3 H19 . 0.99 ? C1 C2 . 1.484(7) ? C1 H27 . 0.98 ? C1 H31 . 0.98 ? C1 H30 . 0.98 ? B5 B6 . 1.774(7) ? B5 B10 . 1.788(7) ? B5 B1 . 1.839(7) ? B5 H5A . 1.12 ? B9 B11 . 1.775(7) ? B9 B8 . 1.784(7) ? B9 B10 . 1.786(7) ? B9 H9A . 1.12 ? B11 B6 . 1.772(7) ? B11 B10 . 1.779(7) ? B11 B7 . 1.779(7) ? B11 B8 . 1.784(7) ? B11 H11A . 1.12 ? B6 B1 . 1.775(7) ? B6 B7 . 1.775(7) ? B6 B10 . 1.778(7) ? B6 H6 . 1.12 ? B7 B1 . 1.775(6) ? B7 B8 . 1.778(7) ? B7 B2 . 1.779(7) ? B7 H7 . 1.12 ? B1 B2 . 1.845(6) ? C4 H29 . 0.98 ? C4 H25 . 0.98 ? C4 H21 . 0.98 ? C2 H2A . 0.95 ? B2 B8 . 1.775(6) ? B2 H2B . 1.12 ? B8 H8A . 1.12 ? B10 H10 . 1.12 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag B3 Sn1 B2 . . 44.70(15) ? B3 Sn1 B1 . . 76.13(15) ? B2 Sn1 B1 . . 45.02(15) ? B3 Sn1 B4 . . 44.82(16) ? B2 Sn1 B4 . . 76.23(16) ? B1 Sn1 B4 . . 76.18(16) ? B3 Sn1 B5 . . 76.59(16) ? B2 Sn1 B5 . . 76.56(16) ? B1 Sn1 B5 . . 44.74(17) ? B4 Sn1 B5 . . 45.25(16) ? C7 N2 C6 . . 111.5(4) ? C7 N2 B4 . . 131.5(4) ? C6 N2 B4 . . 117.0(4) ? B8 B3 B9 . . 60.2(3) ? B8 B3 B2 . . 58.9(3) ? B9 B3 B2 . . 107.4(3) ? B8 B3 B4 . . 107.2(3) ? B9 B3 B4 . . 58.8(3) ? B2 B3 B4 . . 108.6(3) ? B8 B3 Sn1 . . 121.5(3) ? B9 B3 Sn1 . . 121.6(3) ? B2 B3 Sn1 . . 67.8(2) ? B4 B3 Sn1 . . 68.0(2) ? B8 B3 H28 . . 120.2 ? B9 B3 H28 . . 120.1 ? B2 B3 H28 . . 122.5 ? B4 B3 H28 . . 122.5 ? Sn1 B3 H28 . . 107.3 ? N2 B4 B10 . . 118.3(4) ? N2 B4 B9 . . 113.4(3) ? B10 B4 B9 . . 60.4(3) ? N2 B4 B3 . . 119.9(3) ? B10 B4 B3 . . 107.2(3) ? B9 B4 B3 . . 59.0(3) ? N2 B4 B5 . . 128.2(4) ? B10 B4 B5 . . 58.9(3) ? B9 B4 B5 . . 107.3(3) ? B3 B4 B5 . . 107.8(3) ? N2 B4 Sn1 . . 112.8(3) ? B10 B4 Sn1 . . 121.1(3) ? B9 B4 Sn1 . . 121.1(3) ? B3 B4 Sn1 . . 67.2(2) ? B5 B4 Sn1 . . 67.5(2) ? N2 C7 C8 . . 126.4(5) ? N2 C7 H26 . . 116.8 ? C8 C7 H26 . . 116.8 ? C7 C8 H1 . . 109.5 ? C7 C8 H24 . . 109.5 ? H1 C8 H24 . . 109.5 ? C7 C8 H2 . . 109.5 ? H1 C8 H2 . . 109.5 ? H24 C8 H2 . . 109.5 ? C5 C6 N2 . . 110.0(4) ? C5 C6 H22 . . 109.7 ? N2 C6 H22 . . 109.7 ? C5 C6 H8 . . 109.7 ? N2 C6 H8 . . 109.7 ? H22 C6 H8 . . 108.2 ? C6 C5 H20 . . 109.5 ? C6 C5 H32 . . 109.5 ? H20 C5 H32 . . 109.5 ? C6 C5 H5 . . 109.5 ? H20 C5 H5 . . 109.5 ? H32 C5 H5 . . 109.5 ? C2 N1 C3 . . 114.4(4) ? C2 N1 B1 . . 128.5(4) ? C3 N1 B1 . . 117.0(3) ? C4 C3 N1 . . 111.5(4) ? C4 C3 H23 . . 109.3 ? N1 C3 H23 . . 109.3 ? C4 C3 H19 . . 109.3 ? N1 C3 H19 . . 109.3 ? H23 C3 H19 . . 108.0 ? C2 C1 H27 . . 109.5 ? C2 C1 H31 . . 109.5 ? H27 C1 H31 . . 109.5 ? C2 C1 H30 . . 109.5 ? H27 C1 H30 . . 109.5 ? H31 C1 H30 . . 109.5 ? B6 B5 B10 . . 59.9(3) ? B6 B5 B1 . . 58.8(3) ? B10 B5 B1 . . 106.7(3) ? B6 B5 B4 . . 105.9(3) ? B10 B5 B4 . . 58.1(3) ? B1 B5 B4 . . 107.2(3) ? B6 B5 Sn1 . . 120.6(3) ? B10 B5 Sn1 . . 120.2(3) ? B1 B5 Sn1 . . 67.3(2) ? B4 B5 Sn1 . . 67.3(2) ? B6 B5 H5A . . 120.6 ? B10 B5 H5A . . 120.7 ? B1 B5 H5A . . 122.9 ? B4 B5 H5A . . 123.6 ? Sn1 B5 H5A . . 108.2 ? B11 B9 B4 . . 108.7(3) ? B11 B9 B3 . . 108.7(3) ? B4 B9 B3 . . 62.2(3) ? B11 B9 B8 . . 60.2(3) ? B4 B9 B8 . . 109.6(3) ? B3 B9 B8 . . 59.8(3) ? B11 B9 B10 . . 59.9(3) ? B4 B9 B10 . . 59.7(3) ? B3 B9 B10 . . 109.2(3) ? B8 B9 B10 . . 108.1(3) ? B11 B9 H9A . . 121.6 ? B4 B9 H9A . . 120.5 ? B3 B9 H9A . . 120.6 ? B8 B9 H9A . . 121.5 ? B10 B9 H9A . . 121.8 ? B6 B11 B9 . . 108.3(3) ? B6 B11 B10 . . 60.1(3) ? B9 B11 B10 . . 60.3(3) ? B6 B11 B7 . . 60.0(3) ? B9 B11 B7 . . 108.1(3) ? B10 B11 B7 . . 108.2(3) ? B6 B11 B8 . . 108.0(3) ? B9 B11 B8 . . 60.2(3) ? B10 B11 B8 . . 108.4(3) ? B7 B11 B8 . . 59.9(3) ? B6 B11 H11A . . 121.7 ? B9 B11 H11A . . 121.4 ? B10 B11 H11A . . 121.4 ? B7 B11 H11A . . 121.8 ? B8 B11 H11A . . 121.6 ? B11 B6 B5 . . 109.8(3) ? B11 B6 B1 . . 109.2(3) ? B5 B6 B1 . . 62.4(3) ? B11 B6 B7 . . 60.2(3) ? B5 B6 B7 . . 110.2(3) ? B1 B6 B7 . . 60.0(3) ? B11 B6 B10 . . 60.1(3) ? B5 B6 B10 . . 60.5(3) ? B1 B6 B10 . . 110.0(3) ? B7 B6 B10 . . 108.4(3) ? B11 B6 H6 . . 121.2 ? B5 B6 H6 . . 119.8 ? B1 B6 H6 . . 120.3 ? B7 B6 H6 . . 121.4 ? B10 B6 H6 . . 121.4 ? B1 B7 B6 . . 60.0(3) ? B1 B7 B8 . . 109.9(3) ? B6 B7 B8 . . 108.1(3) ? B1 B7 B11 . . 108.9(3) ? B6 B7 B11 . . 59.8(3) ? B8 B7 B11 . . 60.2(3) ? B1 B7 B2 . . 62.6(3) ? B6 B7 B2 . . 109.8(3) ? B8 B7 B2 . . 59.9(3) ? B11 B7 B2 . . 109.0(3) ? B1 B7 H7 . . 120.2 ? B6 B7 H7 . . 121.6 ? B8 B7 H7 . . 121.5 ? B11 B7 H7 . . 121.6 ? B2 B7 H7 . . 120.2 ? N1 B1 B7 . . 117.5(3) ? N1 B1 B6 . . 122.9(4) ? B7 B1 B6 . . 60.0(3) ? N1 B1 B5 . . 126.6(3) ? B7 B1 B5 . . 107.3(3) ? B6 B1 B5 . . 58.7(3) ? N1 B1 B2 . . 118.4(4) ? B7 B1 B2 . . 58.8(3) ? B6 B1 B2 . . 106.9(3) ? B5 B1 B2 . . 108.7(3) ? N1 B1 Sn1 . . 107.7(3) ? B7 B1 Sn1 . . 121.1(3) ? B6 B1 Sn1 . . 121.1(3) ? B5 B1 Sn1 . . 67.9(2) ? B2 B1 Sn1 . . 67.5(2) ? C3 C4 H29 . . 109.5 ? C3 C4 H25 . . 109.5 ? H29 C4 H25 . . 109.5 ? C3 C4 H21 . . 109.5 ? H29 C4 H21 . . 109.5 ? H25 C4 H21 . . 109.5 ? N1 C2 C1 . . 127.8(4) ? N1 C2 H2A . . 116.1 ? C1 C2 H2A . . 116.1 ? B8 B2 B7 . . 60.0(3) ? B8 B2 B3 . . 59.0(3) ? B7 B2 B3 . . 106.8(3) ? B8 B2 B1 . . 106.9(3) ? B7 B2 B1 . . 58.6(3) ? B3 B2 B1 . . 107.7(3) ? B8 B2 Sn1 . . 121.4(3) ? B7 B2 Sn1 . . 120.9(3) ? B3 B2 Sn1 . . 67.5(2) ? B1 B2 Sn1 . . 67.5(2) ? B8 B2 H2B . . 120.1 ? B7 B2 H2B . . 120.5 ? B3 B2 H2B . . 122.9 ? B1 B2 H2B . . 123.0 ? Sn1 B2 H2B . . 107.7 ? B2 B8 B3 . . 62.1(3) ? B2 B8 B7 . . 60.1(3) ? B3 B8 B7 . . 109.3(3) ? B2 B8 B11 . . 108.9(3) ? B3 B8 B11 . . 108.4(3) ? B7 B8 B11 . . 59.9(3) ? B2 B8 B9 . . 109.7(3) ? B3 B8 B9 . . 60.0(3) ? B7 B8 B9 . . 107.8(3) ? B11 B8 B9 . . 59.7(3) ? B2 B8 H8A . . 120.2 ? B3 B8 H8A . . 120.7 ? B7 B8 H8A . . 121.8 ? B11 B8 H8A . . 121.8 ? B9 B8 H8A . . 121.7 ? B4 B10 B6 . . 109.6(3) ? B4 B10 B11 . . 108.7(3) ? B6 B10 B11 . . 59.8(3) ? B4 B10 B9 . . 59.9(3) ? B6 B10 B9 . . 107.6(3) ? B11 B10 B9 . . 59.7(3) ? B4 B10 B5 . . 63.0(3) ? B6 B10 B5 . . 59.7(3) ? B11 B10 B5 . . 108.8(3) ? B9 B10 B5 . . 110.2(3) ? B4 B10 H10 . . 120.2 ? B6 B10 H10 . . 122.0 ? B11 B10 H10 . . 121.9 ? B9 B10 H10 . . 121.7 ? B5 B10 H10 . . 119.9 ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag B2 Sn1 B3 B8 . . . . -25.2(3) ? B1 Sn1 B3 B8 . . . . 13.0(3) ? B4 Sn1 B3 B8 . . . . 97.3(4) ? B5 Sn1 B3 B8 . . . . 59.1(3) ? B2 Sn1 B3 B9 . . . . -97.3(4) ? B1 Sn1 B3 B9 . . . . -59.1(3) ? B4 Sn1 B3 B9 . . . . 25.1(3) ? B5 Sn1 B3 B9 . . . . -13.0(3) ? B1 Sn1 B3 B2 . . . . 38.2(2) ? B4 Sn1 B3 B2 . . . . 122.5(3) ? B5 Sn1 B3 B2 . . . . 84.3(2) ? B2 Sn1 B3 B4 . . . . -122.5(3) ? B1 Sn1 B3 B4 . . . . -84.2(2) ? B5 Sn1 B3 B4 . . . . -38.1(2) ? C7 N2 B4 B10 . . . . -52.0(7) ? C6 N2 B4 B10 . . . . 127.0(4) ? C7 N2 B4 B9 . . . . -119.7(5) ? C6 N2 B4 B9 . . . . 59.2(5) ? C7 N2 B4 B3 . . . . 173.8(5) ? C6 N2 B4 B3 . . . . -7.3(5) ? C7 N2 B4 B5 . . . . 19.2(7) ? C6 N2 B4 B5 . . . . -161.9(4) ? C7 N2 B4 Sn1 . . . . 97.8(5) ? C6 N2 B4 Sn1 . . . . -83.2(4) ? B8 B3 B4 N2 . . . . 138.2(4) ? B9 B3 B4 N2 . . . . 100.9(4) ? B2 B3 B4 N2 . . . . -159.6(3) ? Sn1 B3 B4 N2 . . . . -104.1(4) ? B8 B3 B4 B10 . . . . -0.5(4) ? B9 B3 B4 B10 . . . . -37.8(3) ? B2 B3 B4 B10 . . . . 61.7(4) ? Sn1 B3 B4 B10 . . . . 117.2(3) ? B8 B3 B4 B9 . . . . 37.3(3) ? B2 B3 B4 B9 . . . . 99.5(3) ? Sn1 B3 B4 B9 . . . . 155.0(3) ? B8 B3 B4 B5 . . . . -62.6(4) ? B9 B3 B4 B5 . . . . -99.8(3) ? B2 B3 B4 B5 . . . . -0.4(4) ? Sn1 B3 B4 B5 . . . . 55.1(2) ? B8 B3 B4 Sn1 . . . . -117.7(3) ? B9 B3 B4 Sn1 . . . . -155.0(3) ? B2 B3 B4 Sn1 . . . . -55.5(2) ? B3 Sn1 B4 N2 . . . . 114.2(4) ? B2 Sn1 B4 N2 . . . . 151.9(3) ? B1 Sn1 B4 N2 . . . . -161.7(3) ? B5 Sn1 B4 N2 . . . . -123.5(4) ? B3 Sn1 B4 B10 . . . . -97.0(4) ? B2 Sn1 B4 B10 . . . . -59.3(3) ? B1 Sn1 B4 B10 . . . . -12.9(3) ? B5 Sn1 B4 B10 . . . . 25.3(3) ? B3 Sn1 B4 B9 . . . . -25.0(3) ? B2 Sn1 B4 B9 . . . . 12.6(3) ? B1 Sn1 B4 B9 . . . . 59.1(3) ? B5 Sn1 B4 B9 . . . . 97.2(4) ? B2 Sn1 B4 B3 . . . . 37.7(2) ? B1 Sn1 B4 B3 . . . . 84.1(2) ? B5 Sn1 B4 B3 . . . . 122.3(3) ? B3 Sn1 B4 B5 . . . . -122.3(3) ? B2 Sn1 B4 B5 . . . . -84.6(2) ? B1 Sn1 B4 B5 . . . . -38.2(2) ? C6 N2 C7 C8 . . . . 177.5(5) ? B4 N2 C7 C8 . . . . -3.5(9) ? C7 N2 C6 C5 . . . . -85.1(5) ? B4 N2 C6 C5 . . . . 95.7(5) ? C2 N1 C3 C4 . . . . -98.5(5) ? B1 N1 C3 C4 . . . . 84.0(5) ? N2 B4 B5 B6 . . . . -140.9(4) ? B10 B4 B5 B6 . . . . -37.7(3) ? B9 B4 B5 B6 . . . . -0.1(4) ? B3 B4 B5 B6 . . . . 62.1(4) ? Sn1 B4 B5 B6 . . . . 117.1(3) ? N2 B4 B5 B10 . . . . -103.3(5) ? B9 B4 B5 B10 . . . . 37.6(3) ? B3 B4 B5 B10 . . . . 99.7(4) ? Sn1 B4 B5 B10 . . . . 154.7(3) ? N2 B4 B5 B1 . . . . 157.4(4) ? B10 B4 B5 B1 . . . . -99.3(3) ? B9 B4 B5 B1 . . . . -61.7(4) ? B3 B4 B5 B1 . . . . 0.5(4) ? Sn1 B4 B5 B1 . . . . 55.4(2) ? N2 B4 B5 Sn1 . . . . 102.0(4) ? B10 B4 B5 Sn1 . . . . -154.7(3) ? B9 B4 B5 Sn1 . . . . -117.2(3) ? B3 B4 B5 Sn1 . . . . -55.0(2) ? B3 Sn1 B5 B6 . . . . -57.8(3) ? B2 Sn1 B5 B6 . . . . -11.7(3) ? B1 Sn1 B5 B6 . . . . 26.0(3) ? B4 Sn1 B5 B6 . . . . -95.5(4) ? B3 Sn1 B5 B10 . . . . 13.0(3) ? B2 Sn1 B5 B10 . . . . 59.0(3) ? B1 Sn1 B5 B10 . . . . 96.7(4) ? B4 Sn1 B5 B10 . . . . -24.8(3) ? B3 Sn1 B5 B1 . . . . -83.7(2) ? B2 Sn1 B5 B1 . . . . -37.7(2) ? B4 Sn1 B5 B1 . . . . -121.5(3) ? B3 Sn1 B5 B4 . . . . 37.8(2) ? B2 Sn1 B5 B4 . . . . 83.8(2) ? B1 Sn1 B5 B4 . . . . 121.5(3) ? N2 B4 B9 B11 . . . . 146.3(4) ? B10 B4 B9 B11 . . . . 35.9(3) ? B3 B4 B9 B11 . . . . -101.8(4) ? B5 B4 B9 B11 . . . . -1.0(4) ? Sn1 B4 B9 B11 . . . . -74.7(4) ? N2 B4 B9 B3 . . . . -111.9(4) ? B10 B4 B9 B3 . . . . 137.7(3) ? B5 B4 B9 B3 . . . . 100.8(3) ? Sn1 B4 B9 B3 . . . . 27.1(3) ? N2 B4 B9 B8 . . . . -149.6(4) ? B10 B4 B9 B8 . . . . 100.0(4) ? B3 B4 B9 B8 . . . . -37.7(3) ? B5 B4 B9 B8 . . . . 63.1(4) ? Sn1 B4 B9 B8 . . . . -10.6(5) ? N2 B4 B9 B10 . . . . 110.4(4) ? B3 B4 B9 B10 . . . . -137.7(3) ? B5 B4 B9 B10 . . . . -36.9(3) ? Sn1 B4 B9 B10 . . . . -110.6(3) ? B8 B3 B9 B11 . . . . -36.5(3) ? B2 B3 B9 B11 . . . . 0.2(4) ? B4 B3 B9 B11 . . . . 101.8(4) ? Sn1 B3 B9 B11 . . . . 74.3(4) ? B8 B3 B9 B4 . . . . -138.2(3) ? B2 B3 B9 B4 . . . . -101.6(3) ? Sn1 B3 B9 B4 . . . . -27.4(3) ? B2 B3 B9 B8 . . . . 36.6(3) ? B4 B3 B9 B8 . . . . 138.2(3) ? Sn1 B3 B9 B8 . . . . 110.8(3) ? B8 B3 B9 B10 . . . . -100.2(4) ? B2 B3 B9 B10 . . . . -63.6(4) ? B4 B3 B9 B10 . . . . 38.0(3) ? Sn1 B3 B9 B10 . . . . 10.6(4) ? B4 B9 B11 B6 . . . . 1.7(5) ? B3 B9 B11 B6 . . . . -64.4(4) ? B8 B9 B11 B6 . . . . -100.7(4) ? B10 B9 B11 B6 . . . . 37.5(3) ? B4 B9 B11 B10 . . . . -35.8(3) ? B3 B9 B11 B10 . . . . -101.9(3) ? B8 B9 B11 B10 . . . . -138.2(3) ? B4 B9 B11 B7 . . . . 65.2(4) ? B3 B9 B11 B7 . . . . -0.9(4) ? B8 B9 B11 B7 . . . . -37.2(3) ? B10 B9 B11 B7 . . . . 101.0(4) ? B4 B9 B11 B8 . . . . 102.4(4) ? B3 B9 B11 B8 . . . . 36.3(3) ? B10 B9 B11 B8 . . . . 138.2(3) ? B9 B11 B6 B5 . . . . -1.8(5) ? B10 B11 B6 B5 . . . . 35.8(3) ? B7 B11 B6 B5 . . . . -102.6(4) ? B8 B11 B6 B5 . . . . -65.5(4) ? B9 B11 B6 B1 . . . . 64.9(5) ? B10 B11 B6 B1 . . . . 102.5(4) ? B7 B11 B6 B1 . . . . -35.9(3) ? B8 B11 B6 B1 . . . . 1.2(5) ? B9 B11 B6 B7 . . . . 100.8(4) ? B10 B11 B6 B7 . . . . 138.4(3) ? B8 B11 B6 B7 . . . . 37.1(3) ? B9 B11 B6 B10 . . . . -37.6(3) ? B7 B11 B6 B10 . . . . -138.4(3) ? B8 B11 B6 B10 . . . . -101.3(4) ? B10 B5 B6 B11 . . . . -35.7(3) ? B1 B5 B6 B11 . . . . 101.9(4) ? B4 B5 B6 B11 . . . . 1.1(4) ? Sn1 B5 B6 B11 . . . . 73.8(4) ? B10 B5 B6 B1 . . . . -137.6(3) ? B4 B5 B6 B1 . . . . -100.8(3) ? Sn1 B5 B6 B1 . . . . -28.2(3) ? B10 B5 B6 B7 . . . . -100.2(4) ? B1 B5 B6 B7 . . . . 37.4(3) ? B4 B5 B6 B7 . . . . -63.4(4) ? Sn1 B5 B6 B7 . . . . 9.2(4) ? B1 B5 B6 B10 . . . . 137.6(3) ? B4 B5 B6 B10 . . . . 36.8(3) ? Sn1 B5 B6 B10 . . . . 109.5(3) ? B11 B6 B7 B1 . . . . -140.3(4) ? B5 B6 B7 B1 . . . . -38.4(3) ? B10 B6 B7 B1 . . . . -102.9(4) ? B11 B6 B7 B8 . . . . -37.3(3) ? B5 B6 B7 B8 . . . . 64.5(4) ? B1 B6 B7 B8 . . . . 103.0(3) ? B10 B6 B7 B8 . . . . 0.1(4) ? B5 B6 B7 B11 . . . . 101.8(4) ? B1 B6 B7 B11 . . . . 140.3(4) ? B10 B6 B7 B11 . . . . 37.3(3) ? B11 B6 B7 B2 . . . . -101.0(4) ? B5 B6 B7 B2 . . . . 0.9(5) ? B1 B6 B7 B2 . . . . 39.3(3) ? B10 B6 B7 B2 . . . . -63.6(4) ? B6 B11 B7 B1 . . . . 35.8(3) ? B9 B11 B7 B1 . . . . -65.3(4) ? B10 B11 B7 B1 . . . . -1.4(5) ? B8 B11 B7 B1 . . . . -102.6(4) ? B9 B11 B7 B6 . . . . -101.1(4) ? B10 B11 B7 B6 . . . . -37.3(3) ? B8 B11 B7 B6 . . . . -138.4(3) ? B6 B11 B7 B8 . . . . 138.4(3) ? B9 B11 B7 B8 . . . . 37.3(3) ? B10 B11 B7 B8 . . . . 101.2(4) ? B6 B11 B7 B2 . . . . 102.4(4) ? B9 B11 B7 B2 . . . . 1.3(4) ? B10 B11 B7 B2 . . . . 65.2(4) ? B8 B11 B7 B2 . . . . -36.0(3) ? C2 N1 B1 B7 . . . . 108.5(5) ? C3 N1 B1 B7 . . . . -74.4(5) ? C2 N1 B1 B6 . . . . 38.0(6) ? C3 N1 B1 B6 . . . . -144.9(4) ? C2 N1 B1 B5 . . . . -35.1(6) ? C3 N1 B1 B5 . . . . 142.0(4) ? C2 N1 B1 B2 . . . . 176.1(4) ? C3 N1 B1 B2 . . . . -6.8(5) ? C2 N1 B1 Sn1 . . . . -110.5(4) ? C3 N1 B1 Sn1 . . . . 66.7(4) ? B6 B7 B1 N1 . . . . -114.0(4) ? B8 B7 B1 N1 . . . . 146.0(4) ? B11 B7 B1 N1 . . . . -149.7(4) ? B2 B7 B1 N1 . . . . 108.2(4) ? B8 B7 B1 B6 . . . . -100.0(4) ? B11 B7 B1 B6 . . . . -35.7(3) ? B2 B7 B1 B6 . . . . -137.8(3) ? B6 B7 B1 B5 . . . . 36.1(3) ? B8 B7 B1 B5 . . . . -63.9(4) ? B11 B7 B1 B5 . . . . 0.4(4) ? B2 B7 B1 B5 . . . . -101.7(3) ? B6 B7 B1 B2 . . . . 137.8(3) ? B8 B7 B1 B2 . . . . 37.8(3) ? B11 B7 B1 B2 . . . . 102.1(4) ? B6 B7 B1 Sn1 . . . . 110.4(3) ? B8 B7 B1 Sn1 . . . . 10.4(5) ? B11 B7 B1 Sn1 . . . . 74.7(4) ? B2 B7 B1 Sn1 . . . . -27.4(3) ? B11 B6 B1 N1 . . . . 141.1(4) ? B5 B6 B1 N1 . . . . -116.0(4) ? B7 B6 B1 N1 . . . . 105.2(4) ? B10 B6 B1 N1 . . . . -154.6(4) ? B11 B6 B1 B7 . . . . 36.0(3) ? B5 B6 B1 B7 . . . . 138.8(3) ? B10 B6 B1 B7 . . . . 100.2(4) ? B11 B6 B1 B5 . . . . -102.9(4) ? B7 B6 B1 B5 . . . . -138.8(3) ? B10 B6 B1 B5 . . . . -38.6(3) ? B11 B6 B1 B2 . . . . -0.9(4) ? B5 B6 B1 B2 . . . . 101.9(3) ? B7 B6 B1 B2 . . . . -36.9(3) ? B10 B6 B1 B2 . . . . 63.3(4) ? B11 B6 B1 Sn1 . . . . -74.4(4) ? B5 B6 B1 Sn1 . . . . 28.5(3) ? B7 B6 B1 Sn1 . . . . -110.4(3) ? B10 B6 B1 Sn1 . . . . -10.2(4) ? B6 B5 B1 N1 . . . . 109.9(4) ? B10 B5 B1 N1 . . . . 147.4(4) ? B4 B5 B1 N1 . . . . -151.6(4) ? Sn1 B5 B1 N1 . . . . -96.2(4) ? B6 B5 B1 B7 . . . . -36.7(3) ? B10 B5 B1 B7 . . . . 0.8(4) ? B4 B5 B1 B7 . . . . 61.8(4) ? Sn1 B5 B1 B7 . . . . 117.2(3) ? B10 B5 B1 B6 . . . . 37.5(3) ? B4 B5 B1 B6 . . . . 98.5(3) ? Sn1 B5 B1 B6 . . . . 153.9(3) ? B6 B5 B1 B2 . . . . -98.9(3) ? B10 B5 B1 B2 . . . . -61.4(4) ? B4 B5 B1 B2 . . . . -0.4(4) ? Sn1 B5 B1 B2 . . . . 55.0(2) ? B6 B5 B1 Sn1 . . . . -153.9(3) ? B10 B5 B1 Sn1 . . . . -116.4(3) ? B4 B5 B1 Sn1 . . . . -55.4(2) ? B3 Sn1 B1 N1 . . . . -152.1(3) ? B2 Sn1 B1 N1 . . . . -114.1(4) ? B4 Sn1 B1 N1 . . . . 161.7(3) ? B5 Sn1 B1 N1 . . . . 123.1(4) ? B3 Sn1 B1 B7 . . . . -12.7(3) ? B2 Sn1 B1 B7 . . . . 25.3(3) ? B4 Sn1 B1 B7 . . . . -59.0(3) ? B5 Sn1 B1 B7 . . . . -97.5(4) ? B3 Sn1 B1 B6 . . . . 58.8(3) ? B2 Sn1 B1 B6 . . . . 96.7(4) ? B4 Sn1 B1 B6 . . . . 12.5(3) ? B5 Sn1 B1 B6 . . . . -26.1(3) ? B3 Sn1 B1 B5 . . . . 84.8(2) ? B2 Sn1 B1 B5 . . . . 122.8(3) ? B4 Sn1 B1 B5 . . . . 38.6(2) ? B3 Sn1 B1 B2 . . . . -38.0(2) ? B4 Sn1 B1 B2 . . . . -84.2(2) ? B5 Sn1 B1 B2 . . . . -122.8(3) ? C3 N1 C2 C1 . . . . -179.1(4) ? B1 N1 C2 C1 . . . . -2.0(7) ? B1 B7 B2 B8 . . . . 138.2(3) ? B6 B7 B2 B8 . . . . 100.0(4) ? B11 B7 B2 B8 . . . . 36.2(3) ? B1 B7 B2 B3 . . . . 100.8(3) ? B6 B7 B2 B3 . . . . 62.6(4) ? B8 B7 B2 B3 . . . . -37.4(3) ? B11 B7 B2 B3 . . . . -1.2(4) ? B6 B7 B2 B1 . . . . -38.2(3) ? B8 B7 B2 B1 . . . . -138.2(3) ? B11 B7 B2 B1 . . . . -102.0(4) ? B1 B7 B2 Sn1 . . . . 27.4(3) ? B6 B7 B2 Sn1 . . . . -10.8(4) ? B8 B7 B2 Sn1 . . . . -110.8(3) ? B11 B7 B2 Sn1 . . . . -74.6(4) ? B9 B3 B2 B8 . . . . -37.2(3) ? B4 B3 B2 B8 . . . . -99.3(4) ? Sn1 B3 B2 B8 . . . . -154.9(3) ? B8 B3 B2 B7 . . . . 37.8(3) ? B9 B3 B2 B7 . . . . 0.6(4) ? B4 B3 B2 B7 . . . . -61.5(4) ? Sn1 B3 B2 B7 . . . . -117.1(3) ? B8 B3 B2 B1 . . . . 99.5(3) ? B9 B3 B2 B1 . . . . 62.3(4) ? B4 B3 B2 B1 . . . . 0.1(4) ? Sn1 B3 B2 B1 . . . . -55.5(2) ? B8 B3 B2 Sn1 . . . . 154.9(3) ? B9 B3 B2 Sn1 . . . . 117.7(3) ? B4 B3 B2 Sn1 . . . . 55.6(2) ? N1 B1 B2 B8 . . . . -143.8(3) ? B7 B1 B2 B8 . . . . -37.1(3) ? B6 B1 B2 B8 . . . . 0.3(4) ? B5 B1 B2 B8 . . . . 62.3(4) ? Sn1 B1 B2 B8 . . . . 117.6(3) ? N1 B1 B2 B7 . . . . -106.6(4) ? B6 B1 B2 B7 . . . . 37.4(3) ? B5 B1 B2 B7 . . . . 99.4(3) ? Sn1 B1 B2 B7 . . . . 154.7(3) ? N1 B1 B2 B3 . . . . 154.1(3) ? B7 B1 B2 B3 . . . . -99.3(3) ? B6 B1 B2 B3 . . . . -61.8(4) ? B5 B1 B2 B3 . . . . 0.1(4) ? Sn1 B1 B2 B3 . . . . 55.5(2) ? N1 B1 B2 Sn1 . . . . 98.6(3) ? B7 B1 B2 Sn1 . . . . -154.7(3) ? B6 B1 B2 Sn1 . . . . -117.3(3) ? B5 B1 B2 Sn1 . . . . -55.3(2) ? B3 Sn1 B2 B8 . . . . 25.2(3) ? B1 Sn1 B2 B8 . . . . -96.7(4) ? B4 Sn1 B2 B8 . . . . -12.6(3) ? B5 Sn1 B2 B8 . . . . -59.2(3) ? B3 Sn1 B2 B7 . . . . 96.7(4) ? B1 Sn1 B2 B7 . . . . -25.1(3) ? B4 Sn1 B2 B7 . . . . 59.0(3) ? B5 Sn1 B2 B7 . . . . 12.3(3) ? B1 Sn1 B2 B3 . . . . -121.9(3) ? B4 Sn1 B2 B3 . . . . -37.8(2) ? B5 Sn1 B2 B3 . . . . -84.4(2) ? B3 Sn1 B2 B1 . . . . 121.9(3) ? B4 Sn1 B2 B1 . . . . 84.1(2) ? B5 Sn1 B2 B1 . . . . 37.5(2) ? B7 B2 B8 B3 . . . . -137.4(3) ? B1 B2 B8 B3 . . . . -100.9(3) ? Sn1 B2 B8 B3 . . . . -27.3(3) ? B3 B2 B8 B7 . . . . 137.4(3) ? B1 B2 B8 B7 . . . . 36.5(3) ? Sn1 B2 B8 B7 . . . . 110.1(3) ? B7 B2 B8 B11 . . . . -36.0(3) ? B3 B2 B8 B11 . . . . 101.3(4) ? B1 B2 B8 B11 . . . . 0.5(4) ? Sn1 B2 B8 B11 . . . . 74.0(4) ? B7 B2 B8 B9 . . . . -99.7(4) ? B3 B2 B8 B9 . . . . 37.7(3) ? B1 B2 B8 B9 . . . . -63.1(4) ? Sn1 B2 B8 B9 . . . . 10.4(5) ? B9 B3 B8 B2 . . . . 138.3(3) ? B4 B3 B8 B2 . . . . 101.7(3) ? Sn1 B3 B8 B2 . . . . 27.4(3) ? B9 B3 B8 B7 . . . . 99.9(4) ? B2 B3 B8 B7 . . . . -38.5(3) ? B4 B3 B8 B7 . . . . 63.2(4) ? Sn1 B3 B8 B7 . . . . -11.1(5) ? B9 B3 B8 B11 . . . . 36.2(3) ? B2 B3 B8 B11 . . . . -102.2(4) ? B4 B3 B8 B11 . . . . -0.4(4) ? Sn1 B3 B8 B11 . . . . -74.7(4) ? B2 B3 B8 B9 . . . . -138.3(3) ? B4 B3 B8 B9 . . . . -36.6(3) ? Sn1 B3 B8 B9 . . . . -110.9(3) ? B1 B7 B8 B2 . . . . -39.0(3) ? B6 B7 B8 B2 . . . . -102.9(3) ? B11 B7 B8 B2 . . . . -140.0(3) ? B1 B7 B8 B3 . . . . 0.3(5) ? B6 B7 B8 B3 . . . . -63.5(4) ? B11 B7 B8 B3 . . . . -100.6(4) ? B2 B7 B8 B3 . . . . 39.3(3) ? B1 B7 B8 B11 . . . . 101.0(4) ? B6 B7 B8 B11 . . . . 37.1(3) ? B2 B7 B8 B11 . . . . 140.0(3) ? B1 B7 B8 B9 . . . . 64.0(4) ? B6 B7 B8 B9 . . . . 0.1(4) ? B11 B7 B8 B9 . . . . -37.0(3) ? B2 B7 B8 B9 . . . . 103.0(3) ? B6 B11 B8 B2 . . . . -1.0(5) ? B9 B11 B8 B2 . . . . -102.3(3) ? B10 B11 B8 B2 . . . . -64.7(4) ? B7 B11 B8 B2 . . . . 36.1(3) ? B6 B11 B8 B3 . . . . 64.9(4) ? B9 B11 B8 B3 . . . . -36.3(3) ? B10 B11 B8 B3 . . . . 1.3(4) ? B7 B11 B8 B3 . . . . 102.0(3) ? B6 B11 B8 B7 . . . . -37.2(3) ? B9 B11 B8 B7 . . . . -138.4(3) ? B10 B11 B8 B7 . . . . -100.8(4) ? B6 B11 B8 B9 . . . . 101.2(4) ? B10 B11 B8 B9 . . . . 37.6(3) ? B7 B11 B8 B9 . . . . 138.4(3) ? B11 B9 B8 B2 . . . . 100.9(4) ? B4 B9 B8 B2 . . . . 0.1(5) ? B3 B9 B8 B2 . . . . -38.6(3) ? B10 B9 B8 B2 . . . . 63.6(4) ? B11 B9 B8 B3 . . . . 139.5(3) ? B4 B9 B8 B3 . . . . 38.7(3) ? B10 B9 B8 B3 . . . . 102.2(3) ? B11 B9 B8 B7 . . . . 37.1(3) ? B4 B9 B8 B7 . . . . -63.7(4) ? B3 B9 B8 B7 . . . . -102.4(3) ? B10 B9 B8 B7 . . . . -0.3(4) ? B4 B9 B8 B11 . . . . -100.8(4) ? B3 B9 B8 B11 . . . . -139.5(3) ? B10 B9 B8 B11 . . . . -37.4(3) ? N2 B4 B10 B6 . . . . 158.2(4) ? B9 B4 B10 B6 . . . . -99.5(4) ? B3 B4 B10 B6 . . . . -62.3(4) ? B5 B4 B10 B6 . . . . 38.5(3) ? Sn1 B4 B10 B6 . . . . 11.0(5) ? N2 B4 B10 B11 . . . . -138.1(4) ? B9 B4 B10 B11 . . . . -35.8(3) ? B3 B4 B10 B11 . . . . 1.3(4) ? B5 B4 B10 B11 . . . . 102.1(4) ? Sn1 B4 B10 B11 . . . . 74.7(4) ? N2 B4 B10 B9 . . . . -102.3(4) ? B3 B4 B10 B9 . . . . 37.2(3) ? B5 B4 B10 B9 . . . . 138.0(3) ? Sn1 B4 B10 B9 . . . . 110.5(3) ? N2 B4 B10 B5 . . . . 119.7(4) ? B9 B4 B10 B5 . . . . -138.0(3) ? B3 B4 B10 B5 . . . . -100.8(3) ? Sn1 B4 B10 B5 . . . . -27.5(3) ? B11 B6 B10 B4 . . . . 100.7(4) ? B5 B6 B10 B4 . . . . -40.0(3) ? B1 B6 B10 B4 . . . . -0.5(5) ? B7 B6 B10 B4 . . . . 63.4(4) ? B5 B6 B10 B11 . . . . -140.7(4) ? B1 B6 B10 B11 . . . . -101.3(4) ? B7 B6 B10 B11 . . . . -37.4(3) ? B11 B6 B10 B9 . . . . 37.2(3) ? B5 B6 B10 B9 . . . . -103.6(3) ? B1 B6 B10 B9 . . . . -64.1(4) ? B7 B6 B10 B9 . . . . -0.2(4) ? B11 B6 B10 B5 . . . . 140.7(4) ? B1 B6 B10 B5 . . . . 39.5(3) ? B7 B6 B10 B5 . . . . 103.3(3) ? B6 B11 B10 B4 . . . . -102.3(4) ? B9 B11 B10 B4 . . . . 35.9(3) ? B7 B11 B10 B4 . . . . -65.0(4) ? B8 B11 B10 B4 . . . . -1.6(5) ? B9 B11 B10 B6 . . . . 138.2(3) ? B7 B11 B10 B6 . . . . 37.2(3) ? B8 B11 B10 B6 . . . . 100.6(4) ? B6 B11 B10 B9 . . . . -138.2(3) ? B7 B11 B10 B9 . . . . -101.0(4) ? B8 B11 B10 B9 . . . . -37.6(3) ? B6 B11 B10 B5 . . . . -35.3(3) ? B9 B11 B10 B5 . . . . 102.9(4) ? B7 B11 B10 B5 . . . . 2.0(5) ? B8 B11 B10 B5 . . . . 65.4(4) ? B11 B9 B10 B4 . . . . -140.0(4) ? B3 B9 B10 B4 . . . . -39.1(3) ? B8 B9 B10 B4 . . . . -102.6(3) ? B11 B9 B10 B6 . . . . -37.2(3) ? B4 B9 B10 B6 . . . . 102.9(4) ? B3 B9 B10 B6 . . . . 63.8(4) ? B8 B9 B10 B6 . . . . 0.3(4) ? B4 B9 B10 B11 . . . . 140.0(4) ? B3 B9 B10 B11 . . . . 100.9(4) ? B8 B9 B10 B11 . . . . 37.5(3) ? B11 B9 B10 B5 . . . . -100.6(4) ? B4 B9 B10 B5 . . . . 39.5(3) ? B3 B9 B10 B5 . . . . 0.4(5) ? B8 B9 B10 B5 . . . . -63.1(4) ? B6 B5 B10 B4 . . . . 137.2(3) ? B1 B5 B10 B4 . . . . 100.2(3) ? Sn1 B5 B10 B4 . . . . 27.1(3) ? B1 B5 B10 B6 . . . . -37.0(3) ? B4 B5 B10 B6 . . . . -137.2(3) ? Sn1 B5 B10 B6 . . . . -110.1(3) ? B6 B5 B10 B11 . . . . 35.3(3) ? B1 B5 B10 B11 . . . . -1.7(4) ? B4 B5 B10 B11 . . . . -101.9(4) ? Sn1 B5 B10 B11 . . . . -74.8(4) ? B6 B5 B10 B9 . . . . 99.1(4) ? B1 B5 B10 B9 . . . . 62.1(4) ? B4 B5 B10 B9 . . . . -38.1(3) ? Sn1 B5 B10 B9 . . . . -11.0(5) ? data_tw11 _database_code_depnum_ccdc_archive 'CCDC 894345' #TrackingRef 'tw11.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C8 H31 B11 N2 Sn1' _chemical_formula_sum 'C8 H31 B11 N2 Sn1' _chemical_formula_weight 392.97 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' Sn Sn -0.6537 1.4246 '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 b c a' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' _cell_length_a 11.7237(4) _cell_length_b 12.1615(4) _cell_length_c 25.9327(9) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3697.4(2) _cell_formula_units_Z 8 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 14537 _cell_measurement_theta_min 3.86 _cell_measurement_theta_max 27.28 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.412 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1584 _exptl_absorpt_coefficient_mu 1.370 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 50793 _diffrn_reflns_av_R_equivalents 0.0560 _diffrn_reflns_av_sigmaI/netI 0.0172 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 5.70 _diffrn_reflns_theta_max 26.37 _reflns_number_total 3744 _reflns_number_gt 3466 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-86 (Sheldrick, 1986)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (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. ; _iucr_refine_instructions_details ; TITL tw11 in P b c a CELL 0.71073 11.7237 12.1615 25.9327 90.000 90.000 90.000 ZERR 1.00 0.0004 0.0004 0.0009 0.000 0.000 0.000 LATT 1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM 1/2 + X, 1/2 - Y, - Z SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H B N SN UNIT 64 248 88 16 8 MERG 2 DFIX 1.500 0.020 C43 C44 EADP C44 C43 FMAP 2 PLAN 20 Shel 0.8 3.6 ACTA BOND BOND $H CONF L.S. 10 WGHT 0.020900 3.299300 FVAR 0.27016 0.80998 B2 3 0.411273 0.271465 0.087433 11.00000 0.01829 0.01834 = 0.01924 -0.00018 0.00088 -0.00142 AFIX 153 H2 2 0.415108 0.350578 0.066946 11.00000 -1.20000 AFIX 0 B8 3 0.519939 0.234124 0.132455 11.00000 0.01949 0.02032 = 0.02303 -0.00067 -0.00064 0.00039 AFIX 153 H8 2 0.590650 0.290973 0.140615 11.00000 -1.20000 AFIX 0 B3 3 0.380564 0.260053 0.156042 11.00000 0.02228 0.01698 = 0.01682 -0.00108 0.00065 0.00032 B4 3 0.312325 0.126670 0.168204 11.00000 0.02524 0.01799 = 0.02094 0.00232 0.00402 -0.00111 AFIX 153 H4 2 0.252027 0.112639 0.200030 11.00000 -1.20000 AFIX 0 B9 3 0.460609 0.148629 0.181240 11.00000 0.02601 0.02129 = 0.02018 0.00203 -0.00214 0.00313 AFIX 153 H9 2 0.492444 0.150585 0.221131 11.00000 -1.20000 AFIX 0 N20 4 0.358855 0.366571 0.191261 11.00000 0.03000 0.01958 = 0.01977 -0.00287 0.00095 -0.00053 AFIX 13 H20 2 0.324979 0.415269 0.169460 11.00000 -1.20000 AFIX 0 N30 4 0.347734 0.127951 -0.002746 11.00000 0.01990 0.02539 = 0.02056 -0.00304 0.00263 -0.00041 AFIX 13 H30 2 0.417699 0.106164 -0.013993 11.00000 -1.20000 AFIX 0 C31 1 0.270578 0.034890 -0.018749 11.00000 0.03478 0.02574 = 0.02957 -0.00622 -0.00520 0.00284 AFIX 23 H31A 2 0.288199 0.014734 -0.054051 11.00000 -1.20000 H31B 2 0.286464 -0.028413 0.002843 11.00000 -1.20000 AFIX 0 C33 1 0.328718 0.234573 -0.030211 11.00000 0.03392 0.02824 = 0.02429 0.00353 -0.00223 0.00529 AFIX 23 H33A 2 0.384382 0.287649 -0.018116 11.00000 -1.20000 H33B 2 0.253610 0.262185 -0.021352 11.00000 -1.20000 AFIX 0 C34 1 0.337577 0.225790 -0.088180 11.00000 0.03971 0.05159 = 0.02477 0.00742 -0.00324 0.00568 AFIX 33 H34A 2 0.324472 0.296677 -0.103351 11.00000 -1.50000 H34B 2 0.281518 0.174741 -0.100630 11.00000 -1.50000 H34C 2 0.412372 0.200370 -0.097396 11.00000 -1.50000 AFIX 0 C22 1 0.510198 0.504571 0.169359 11.00000 0.03478 0.02507 = 0.04574 -0.00083 -0.00153 -0.00648 AFIX 33 H22A 2 0.577022 0.540638 0.182461 11.00000 -1.50000 H22B 2 0.453141 0.558525 0.161306 11.00000 -1.50000 H22C 2 0.529517 0.464285 0.138745 11.00000 -1.50000 AFIX 0 C21 1 0.464362 0.426199 0.209643 11.00000 0.03858 0.02579 = 0.02665 -0.00664 -0.00617 -0.00489 AFIX 23 H21A 2 0.522812 0.372770 0.218189 11.00000 -1.20000 H21B 2 0.446285 0.467021 0.240720 11.00000 -1.20000 AFIX 0 C32 1 0.145384 0.061625 -0.015070 11.00000 0.02974 0.03555 = 0.04233 -0.00379 -0.00738 -0.00300 AFIX 33 H32A 2 0.101448 -0.001027 -0.025681 11.00000 -1.50000 H32B 2 0.128281 0.122887 -0.037098 11.00000 -1.50000 H32C 2 0.126635 0.080054 0.019914 11.00000 -1.50000 AFIX 0 PART 1 C24 1 0.318104 0.290844 0.280015 21.00000 0.04652 0.04338 = 0.01799 0.00492 0.00496 0.00689 AFIX 33 H24A 2 0.259125 0.283763 0.305480 21.00000 -1.50000 H24B 2 0.380873 0.331413 0.294270 21.00000 -1.50000 H24C 2 0.343729 0.219093 0.269818 21.00000 -1.50000 AFIX 0 C23 1 0.271988 0.350832 0.233731 21.00000 0.03252 0.02912 = 0.01840 -0.00195 0.00347 0.00608 AFIX 23 H23A 2 0.244346 0.422350 0.244595 21.00000 -1.20000 H23B 2 0.207589 0.310086 0.220079 21.00000 -1.20000 AFIX 0 PART 2 C44 1 0.269062 0.419825 0.276680 -21.00000 0.02819 0.02947 = 0.02225 -0.00158 0.00425 -0.00349 AFIX 33 H44A 2 0.235865 0.393787 0.308241 -21.00000 -1.50000 H44B 2 0.213192 0.460824 0.257634 -21.00000 -1.50000 H44C 2 0.332963 0.466369 0.284389 -21.00000 -1.50000 AFIX 0 C43 1 0.308227 0.324111 0.245209 -21.00000 0.02819 0.02947 = 0.02225 -0.00158 0.00425 -0.00349 AFIX 23 H43A 2 0.244689 0.274795 0.238953 -21.00000 -1.20000 H43B 2 0.366494 0.283844 0.263881 -21.00000 -1.20000 AFIX 0 MOLE 1 PART 0 SN1 5 0.212840 0.230893 0.103416 11.00000 0.01675 0.01834 = 0.02208 -0.00151 0.00223 0.00077 B10 3 0.414172 0.024324 0.151736 11.00000 0.03110 0.01723 = 0.02272 0.00277 0.00183 0.00452 AFIX 153 H10 2 0.416117 -0.054511 0.172512 11.00000 -1.20000 AFIX 0 B5 3 0.303243 0.053482 0.107009 11.00000 0.02277 0.01614 = 0.02257 -0.00083 0.00177 -0.00098 AFIX 153 H5 2 0.237354 -0.008512 0.098838 11.00000 -1.20000 AFIX 0 B11 3 0.541665 0.089294 0.130476 11.00000 0.02305 0.02361 = 0.02658 -0.00108 -0.00230 0.00469 AFIX 153 H11 2 0.625993 0.052363 0.137251 11.00000 -1.20000 AFIX 0 B7 3 0.509672 0.163648 0.073069 11.00000 0.01687 0.02239 = 0.02172 -0.00049 0.00286 0.00102 AFIX 153 H7 2 0.573496 0.174975 0.042434 11.00000 -1.20000 AFIX 0 B1 3 0.364850 0.142178 0.057802 11.00000 0.01855 0.01689 = 0.01864 -0.00211 0.00016 -0.00075 B6 3 0.444843 0.033718 0.085049 11.00000 0.02250 0.01686 = 0.02380 -0.00160 0.00228 0.00353 AFIX 153 H6 2 0.466790 -0.039486 0.062196 11.00000 -1.20000 HKLF 4 REM tw11 in P b c a REM R1 = 0.0254 for 3466 Fo > 4sig(Fo) and 0.0290 for all 3744 data REM 212 parameters refined using 1 restraints END WGHT 0.0194 3.4647 REM Highest difference peak 0.628, deepest hole -0.471, 1-sigma level 0.061 Q1 1 0.2089 0.1060 -0.0207 11.00000 0.05 0.63 Q2 1 0.2159 0.2244 0.1358 11.00000 0.05 0.62 Q3 1 0.1975 0.2250 0.0714 11.00000 0.05 0.55 Q4 1 0.1993 -0.0116 -0.0294 11.00000 0.05 0.47 Q5 1 0.3521 0.1395 0.0280 11.00000 0.05 0.34 Q6 1 0.3666 0.3046 0.1839 11.00000 0.05 0.33 Q7 1 0.1665 0.2714 0.0990 11.00000 0.05 0.28 Q8 1 0.3339 0.1836 -0.0147 11.00000 0.05 0.28 Q9 1 0.2069 0.1627 0.1030 11.00000 0.05 0.27 Q10 1 0.3158 0.3569 0.2109 11.00000 0.05 0.27 Q11 1 0.3270 0.2256 -0.0579 11.00000 0.05 0.26 Q12 1 0.4537 0.2226 0.1581 11.00000 0.05 0.23 Q13 1 0.4940 0.4800 0.1392 11.00000 0.05 0.23 Q14 1 0.0613 0.2347 0.1017 11.00000 0.05 0.22 Q15 1 0.5180 0.1717 0.1123 11.00000 0.05 0.22 Q16 1 0.4268 0.1827 0.0629 11.00000 0.05 0.21 Q17 1 0.3860 0.2761 -0.0968 11.00000 0.05 0.20 Q18 1 0.4902 0.4621 0.1891 11.00000 0.05 0.20 Q19 1 0.4107 0.3981 0.1984 11.00000 0.05 0.20 Q20 1 0.3653 0.2530 0.1280 11.00000 0.05 0.19 ; _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^)+(0.0209P)^2^+3.2993P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3744 _refine_ls_number_parameters 212 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0290 _refine_ls_R_factor_gt 0.0254 _refine_ls_wR_factor_ref 0.0558 _refine_ls_wR_factor_gt 0.0546 _refine_ls_goodness_of_fit_ref 1.164 _refine_ls_restrained_S_all 1.164 _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 B2 B 0.4113(2) 0.2715(2) 0.08743(9) 0.0186(5) Uani 1 1 d . B . H2 H 0.4151 0.3506 0.0669 0.022 Uiso 1 1 calc R . . B8 B 0.5199(2) 0.2341(2) 0.13245(9) 0.0209(5) Uani 1 1 d . B . H8 H 0.5906 0.2910 0.1406 0.025 Uiso 1 1 calc R . . B3 B 0.3806(2) 0.26005(19) 0.15604(9) 0.0187(5) Uani 1 1 d . B . B4 B 0.3123(2) 0.1267(2) 0.16820(9) 0.0214(5) Uani 1 1 d . B . H4 H 0.2520 0.1126 0.2000 0.026 Uiso 1 1 calc R . . B9 B 0.4606(2) 0.1486(2) 0.18124(9) 0.0225(5) Uani 1 1 d . B . H9 H 0.4924 0.1506 0.2211 0.027 Uiso 1 1 calc R . . N20 N 0.35886(16) 0.36657(15) 0.19126(7) 0.0231(4) Uani 1 1 d . . . H20 H 0.3250 0.4153 0.1695 0.028 Uiso 1 1 calc R A 1 N30 N 0.34773(15) 0.12795(15) -0.00275(7) 0.0220(4) Uani 1 1 d . . . H30 H 0.4177 0.1062 -0.0140 0.026 Uiso 1 1 calc R . . C31 C 0.2706(2) 0.0349(2) -0.01875(10) 0.0300(5) Uani 1 1 d . . . H31A H 0.2882 0.0147 -0.0541 0.036 Uiso 1 1 calc R . . H31B H 0.2865 -0.0284 0.0028 0.036 Uiso 1 1 calc R . . C33 C 0.3287(2) 0.2346(2) -0.03021(9) 0.0288(5) Uani 1 1 d . . . H33A H 0.3844 0.2876 -0.0181 0.035 Uiso 1 1 calc R . . H33B H 0.2536 0.2622 -0.0214 0.035 Uiso 1 1 calc R . . C34 C 0.3376(3) 0.2258(2) -0.08818(9) 0.0387(6) Uani 1 1 d . . . H34A H 0.3245 0.2967 -0.1034 0.058 Uiso 1 1 calc R . . H34B H 0.2815 0.1747 -0.1006 0.058 Uiso 1 1 calc R . . H34C H 0.4124 0.2004 -0.0974 0.058 Uiso 1 1 calc R . . C22 C 0.5102(2) 0.5046(2) 0.16936(11) 0.0352(6) Uani 1 1 d . . . H22A H 0.5770 0.5406 0.1825 0.053 Uiso 1 1 calc R B . H22B H 0.4531 0.5585 0.1613 0.053 Uiso 1 1 calc R . . H22C H 0.5295 0.4643 0.1387 0.053 Uiso 1 1 calc R . . C21 C 0.4644(2) 0.4262(2) 0.20964(9) 0.0303(5) Uani 1 1 d . B . H21A H 0.5228 0.3728 0.2182 0.036 Uiso 1 1 calc R . . H21B H 0.4463 0.4670 0.2407 0.036 Uiso 1 1 calc R . . C32 C 0.1454(2) 0.0616(2) -0.01507(11) 0.0359(6) Uani 1 1 d . . . H32A H 0.1014 -0.0010 -0.0257 0.054 Uiso 1 1 calc R . . H32B H 0.1283 0.1229 -0.0371 0.054 Uiso 1 1 calc R . . H32C H 0.1266 0.0801 0.0199 0.054 Uiso 1 1 calc R . . C24 C 0.3181(3) 0.2908(3) 0.28002(11) 0.0360(9) Uani 0.810(7) 1 d P B 1 H24A H 0.2591 0.2838 0.3055 0.054 Uiso 0.810(7) 1 calc PR B 1 H24B H 0.3809 0.3314 0.2943 0.054 Uiso 0.810(7) 1 calc PR B 1 H24C H 0.3437 0.2191 0.2698 0.054 Uiso 0.810(7) 1 calc PR B 1 C23 C 0.2720(3) 0.3508(3) 0.23373(12) 0.0267(8) Uani 0.810(7) 1 d P B 1 H23A H 0.2443 0.4224 0.2446 0.032 Uiso 0.810(7) 1 calc PR B 1 H23B H 0.2076 0.3101 0.2201 0.032 Uiso 0.810(7) 1 calc PR B 1 C44 C 0.2691(10) 0.4198(10) 0.2767(4) 0.027(3) Uani 0.190(7) 1 d PD B 2 H44A H 0.2359 0.3938 0.3082 0.040 Uiso 0.190(7) 1 calc PR B 2 H44B H 0.2132 0.4608 0.2576 0.040 Uiso 0.190(7) 1 calc PR B 2 H44C H 0.3330 0.4664 0.2844 0.040 Uiso 0.190(7) 1 calc PR B 2 C43 C 0.3082(14) 0.3241(13) 0.2452(6) 0.027(3) Uani 0.190(7) 1 d PD B 2 H43A H 0.2447 0.2748 0.2390 0.032 Uiso 0.190(7) 1 calc PR B 2 H43B H 0.3665 0.2838 0.2639 0.032 Uiso 0.190(7) 1 calc PR B 2 Sn1 Sn 0.212840(11) 0.230893(12) 0.103416(5) 0.01905(6) Uani 1 1 d . . . B10 B 0.4142(2) 0.0243(2) 0.15174(10) 0.0237(5) Uani 1 1 d . . . H10 H 0.4161 -0.0545 0.1725 0.028 Uiso 1 1 calc R B . B5 B 0.3032(2) 0.0535(2) 0.10701(9) 0.0205(5) Uani 1 1 d . B . H5 H 0.2374 -0.0085 0.0988 0.025 Uiso 1 1 calc R . . B11 B 0.5417(2) 0.0893(2) 0.13048(10) 0.0244(5) Uani 1 1 d . B . H11 H 0.6260 0.0524 0.1373 0.029 Uiso 1 1 calc R . . B7 B 0.5097(2) 0.1636(2) 0.07307(9) 0.0203(5) Uani 1 1 d . . . H7 H 0.5735 0.1750 0.0424 0.024 Uiso 1 1 calc R B . B1 B 0.3649(2) 0.14218(19) 0.05780(9) 0.0180(4) Uani 1 1 d . B . B6 B 0.4448(2) 0.0337(2) 0.08505(9) 0.0211(5) Uani 1 1 d . B . H6 H 0.4668 -0.0395 0.0622 0.025 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 B2 0.0183(11) 0.0183(11) 0.0192(11) -0.0002(9) 0.0009(9) -0.0014(9) B8 0.0195(11) 0.0203(11) 0.0230(11) -0.0007(9) -0.0006(9) 0.0004(9) B3 0.0223(11) 0.0170(11) 0.0168(10) -0.0011(9) 0.0007(9) 0.0003(9) B4 0.0252(12) 0.0180(12) 0.0209(11) 0.0023(9) 0.0040(9) -0.0011(9) B9 0.0260(12) 0.0213(12) 0.0202(11) 0.0020(9) -0.0021(9) 0.0031(10) N20 0.0300(10) 0.0196(9) 0.0198(8) -0.0029(7) 0.0009(8) -0.0005(8) N30 0.0199(9) 0.0254(10) 0.0206(9) -0.0030(7) 0.0026(7) -0.0004(7) C31 0.0348(13) 0.0257(12) 0.0296(11) -0.0062(9) -0.0052(10) 0.0028(10) C33 0.0339(12) 0.0282(12) 0.0243(11) 0.0035(9) -0.0022(9) 0.0053(10) C34 0.0397(14) 0.0516(17) 0.0248(12) 0.0074(11) -0.0032(10) 0.0057(13) C22 0.0348(13) 0.0251(12) 0.0457(14) -0.0008(11) -0.0015(11) -0.0065(10) C21 0.0386(13) 0.0258(12) 0.0266(11) -0.0066(9) -0.0062(10) -0.0049(10) C32 0.0297(12) 0.0355(14) 0.0423(14) -0.0038(11) -0.0074(11) -0.0030(11) C24 0.0465(19) 0.043(2) 0.0180(15) 0.0049(13) 0.0050(13) 0.0069(15) C23 0.0325(19) 0.0291(18) 0.0184(15) -0.0019(12) 0.0035(12) 0.0061(14) C44 0.028(5) 0.029(6) 0.022(5) -0.002(4) 0.004(4) -0.003(4) C43 0.028(5) 0.029(6) 0.022(5) -0.002(4) 0.004(4) -0.003(4) Sn1 0.01675(8) 0.01834(9) 0.02208(9) -0.00151(5) 0.00223(5) 0.00077(5) B10 0.0311(13) 0.0172(11) 0.0227(12) 0.0028(9) 0.0018(10) 0.0045(10) B5 0.0228(11) 0.0161(12) 0.0226(11) -0.0008(9) 0.0018(9) -0.0010(9) B11 0.0230(12) 0.0236(12) 0.0266(12) -0.0011(10) -0.0023(10) 0.0047(10) B7 0.0169(11) 0.0224(12) 0.0217(11) -0.0005(9) 0.0029(9) 0.0010(9) B1 0.0186(10) 0.0169(11) 0.0186(10) -0.0021(9) 0.0002(9) -0.0007(9) B6 0.0225(11) 0.0169(11) 0.0238(11) -0.0016(9) 0.0023(9) 0.0035(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 B2 B7 1.786(3) . ? B2 B8 1.787(3) . ? B2 B3 1.821(3) . ? B2 B1 1.833(3) . ? B2 Sn1 2.414(2) . ? B2 H2 1.1000 . ? B8 B7 1.767(3) . ? B8 B3 1.773(3) . ? B8 B9 1.779(3) . ? B8 B11 1.780(4) . ? B8 H8 1.1000 . ? B3 N20 1.605(3) . ? B3 B9 1.773(3) . ? B3 B4 1.836(3) . ? B3 Sn1 2.420(2) . ? B4 B10 1.777(3) . ? B4 B9 1.791(3) . ? B4 B5 1.823(3) . ? B4 Sn1 2.406(2) . ? B4 H4 1.1000 . ? B9 B11 1.777(3) . ? B9 B10 1.780(4) . ? B9 H9 1.1000 . ? N20 C21 1.511(3) . ? N20 C23 1.512(4) . ? N20 C43 1.605(16) . ? N20 H20 0.9100 . ? N30 C33 1.496(3) . ? N30 C31 1.507(3) . ? N30 B1 1.592(3) . ? N30 H30 0.9100 . ? C31 C32 1.506(3) . ? C31 H31A 0.9700 . ? C31 H31B 0.9700 . ? C33 C34 1.511(3) . ? C33 H33A 0.9700 . ? C33 H33B 0.9700 . ? C34 H34A 0.9600 . ? C34 H34B 0.9600 . ? C34 H34C 0.9600 . ? C22 C21 1.513(4) . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? C21 H21A 0.9700 . ? C21 H21B 0.9700 . ? C32 H32A 0.9600 . ? C32 H32B 0.9600 . ? C32 H32C 0.9600 . ? C24 C23 1.505(5) . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C44 C43 1.494(14) . ? C44 H44A 0.9600 . ? C44 H44B 0.9600 . ? C44 H44C 0.9600 . ? C43 H43A 0.9700 . ? C43 H43B 0.9700 . ? Sn1 B1 2.396(2) . ? Sn1 B5 2.406(2) . ? B10 B6 1.770(3) . ? B10 B5 1.778(4) . ? B10 B11 1.778(4) . ? B10 H10 1.1000 . ? B5 B6 1.771(3) . ? B5 B1 1.820(3) . ? B5 H5 1.1000 . ? B11 B6 1.770(4) . ? B11 B7 1.782(4) . ? B11 H11 1.1000 . ? B7 B1 1.763(3) . ? B7 B6 1.781(3) . ? B7 H7 1.1000 . ? B1 B6 1.766(3) . ? B6 H6 1.1000 . ? 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 B7 B2 B8 59.27(13) . . ? B7 B2 B3 106.00(16) . . ? B8 B2 B3 58.87(13) . . ? B7 B2 B1 58.29(13) . . ? B8 B2 B1 105.53(16) . . ? B3 B2 B1 106.60(16) . . ? B7 B2 Sn1 120.55(14) . . ? B8 B2 Sn1 121.53(14) . . ? B3 B2 Sn1 68.04(10) . . ? B1 B2 Sn1 67.07(10) . . ? B7 B2 H2 121.0 . . ? B8 B2 H2 120.6 . . ? B3 B2 H2 123.1 . . ? B1 B2 H2 124.1 . . ? Sn1 B2 H2 107.5 . . ? B7 B8 B3 108.92(17) . . ? B7 B8 B9 108.04(17) . . ? B3 B8 B9 59.89(13) . . ? B7 B8 B11 60.31(14) . . ? B3 B8 B11 108.53(17) . . ? B9 B8 B11 59.89(14) . . ? B7 B8 B2 60.34(13) . . ? B3 B8 B2 61.52(13) . . ? B9 B8 B2 109.54(17) . . ? B11 B8 B2 109.55(17) . . ? B7 B8 H8 121.6 . . ? B3 B8 H8 121.1 . . ? B9 B8 H8 121.7 . . ? B11 B8 H8 121.3 . . ? B2 B8 H8 120.2 . . ? N20 B3 B9 119.40(17) . . ? N20 B3 B8 119.07(17) . . ? B9 B3 B8 60.23(14) . . ? N20 B3 B2 121.73(17) . . ? B9 B3 B2 108.29(16) . . ? B8 B3 B2 59.61(13) . . ? N20 B3 B4 123.10(17) . . ? B9 B3 B4 59.47(13) . . ? B8 B3 B4 107.68(16) . . ? B2 B3 B4 108.75(16) . . ? N20 B3 Sn1 108.08(13) . . ? B9 B3 Sn1 121.73(14) . . ? B8 B3 Sn1 121.89(13) . . ? B2 B3 Sn1 67.71(10) . . ? B4 B3 Sn1 67.25(11) . . ? B10 B4 B9 59.84(14) . . ? B10 B4 B5 59.20(14) . . ? B9 B4 B5 107.09(17) . . ? B10 B4 B3 106.55(17) . . ? B9 B4 B3 58.52(13) . . ? B5 B4 B3 107.90(16) . . ? B10 B4 Sn1 121.80(14) . . ? B9 B4 Sn1 121.58(14) . . ? B5 B4 Sn1 67.73(11) . . ? B3 B4 Sn1 68.03(11) . . ? B10 B4 H4 120.2 . . ? B9 B4 H4 120.4 . . ? B5 B4 H4 122.7 . . ? B3 B4 H4 123.1 . . ? Sn1 B4 H4 107.1 . . ? B3 B9 B11 108.69(16) . . ? B3 B9 B8 59.88(13) . . ? B11 B9 B8 60.09(14) . . ? B3 B9 B10 109.20(17) . . ? B11 B9 B10 60.00(14) . . ? B8 B9 B10 108.08(17) . . ? B3 B9 B4 62.01(14) . . ? B11 B9 B4 108.59(17) . . ? B8 B9 B4 109.41(17) . . ? B10 B9 B4 59.69(14) . . ? B3 B9 H9 120.6 . . ? B11 B9 H9 121.6 . . ? B8 B9 H9 121.6 . . ? B10 B9 H9 121.8 . . ? B4 B9 H9 120.7 . . ? C21 N20 C23 112.5(2) . . ? C21 N20 C43 100.5(6) . . ? C21 N20 B3 115.91(17) . . ? C23 N20 B3 114.8(2) . . ? C43 N20 B3 107.2(5) . . ? C21 N20 H20 103.9 . . ? C23 N20 H20 103.9 . . ? C43 N20 H20 126.1 . . ? B3 N20 H20 103.9 . . ? C33 N30 C31 115.49(18) . . ? C33 N30 B1 113.20(17) . . ? C31 N30 B1 115.39(17) . . ? C33 N30 H30 103.5 . . ? C31 N30 H30 103.5 . . ? B1 N30 H30 103.5 . . ? C32 C31 N30 113.91(19) . . ? C32 C31 H31A 108.8 . . ? N30 C31 H31A 108.8 . . ? C32 C31 H31B 108.8 . . ? N30 C31 H31B 108.8 . . ? H31A C31 H31B 107.7 . . ? N30 C33 C34 113.7(2) . . ? N30 C33 H33A 108.8 . . ? C34 C33 H33A 108.8 . . ? N30 C33 H33B 108.8 . . ? C34 C33 H33B 108.8 . . ? H33A C33 H33B 107.7 . . ? C33 C34 H34A 109.5 . . ? C33 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C33 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? N20 C21 C22 112.04(19) . . ? N20 C21 H21A 109.2 . . ? C22 C21 H21A 109.2 . . ? N20 C21 H21B 109.2 . . ? C22 C21 H21B 109.2 . . ? H21A C21 H21B 107.9 . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C24 C23 N20 113.6(3) . . ? C24 C23 H23A 108.8 . . ? N20 C23 H23A 108.8 . . ? C24 C23 H23B 108.8 . . ? N20 C23 H23B 108.8 . . ? H23A C23 H23B 107.7 . . ? C43 C44 H44A 109.5 . . ? C43 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C43 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C44 C43 N20 109.8(11) . . ? C44 C43 H43A 109.7 . . ? N20 C43 H43A 109.7 . . ? C44 C43 H43B 109.7 . . ? N20 C43 H43B 109.7 . . ? H43A C43 H43B 108.2 . . ? B1 Sn1 B5 44.56(8) . . ? B1 Sn1 B4 75.34(8) . . ? B5 Sn1 B4 44.52(8) . . ? B1 Sn1 B2 44.80(8) . . ? B5 Sn1 B2 76.43(8) . . ? B4 Sn1 B2 76.14(8) . . ? B1 Sn1 B3 74.93(8) . . ? B5 Sn1 B3 75.62(8) . . ? B4 Sn1 B3 44.72(8) . . ? B2 Sn1 B3 44.25(8) . . ? B6 B10 B4 109.03(17) . . ? B6 B10 B5 59.90(14) . . ? B4 B10 B5 61.68(14) . . ? B6 B10 B11 59.85(14) . . ? B4 B10 B11 109.15(17) . . ? B5 B10 B11 108.90(17) . . ? B6 B10 B9 107.64(17) . . ? B4 B10 B9 60.48(14) . . ? B5 B10 B9 109.56(17) . . ? B11 B10 B9 59.92(14) . . ? B6 B10 H10 122.0 . . ? B4 B10 H10 120.4 . . ? B5 B10 H10 120.6 . . ? B11 B10 H10 121.4 . . ? B9 B10 H10 121.6 . . ? B6 B5 B10 59.82(14) . . ? B6 B5 B1 58.88(13) . . ? B10 B5 B1 106.57(17) . . ? B6 B5 B4 106.94(17) . . ? B10 B5 B4 59.12(13) . . ? B1 B5 B4 107.33(16) . . ? B6 B5 Sn1 121.47(14) . . ? B10 B5 Sn1 121.76(14) . . ? B1 B5 Sn1 67.43(10) . . ? B4 B5 Sn1 67.76(11) . . ? B6 B5 H5 120.2 . . ? B10 B5 H5 120.2 . . ? B1 B5 H5 123.3 . . ? B4 B5 H5 122.9 . . ? Sn1 B5 H5 107.3 . . ? B6 B11 B9 107.77(17) . . ? B6 B11 B10 59.85(14) . . ? B9 B11 B10 60.08(14) . . ? B6 B11 B8 107.77(17) . . ? B9 B11 B8 60.02(14) . . ? B10 B11 B8 108.08(17) . . ? B6 B11 B7 60.18(14) . . ? B9 B11 B7 107.48(17) . . ? B10 B11 B7 107.92(17) . . ? B8 B11 B7 59.46(14) . . ? B6 B11 H11 121.8 . . ? B9 B11 H11 121.9 . . ? B10 B11 H11 121.6 . . ? B8 B11 H11 121.9 . . ? B7 B11 H11 122.0 . . ? B1 B7 B8 109.47(16) . . ? B1 B7 B6 59.78(13) . . ? B8 B7 B6 107.91(17) . . ? B1 B7 B11 108.37(17) . . ? B8 B7 B11 60.23(14) . . ? B6 B7 B11 59.58(14) . . ? B1 B7 B2 62.19(13) . . ? B8 B7 B2 60.39(13) . . ? B6 B7 B2 109.84(16) . . ? B11 B7 B2 109.53(17) . . ? B1 B7 H7 120.8 . . ? B8 B7 H7 121.5 . . ? B6 B7 H7 121.8 . . ? B11 B7 H7 121.6 . . ? B2 B7 H7 119.9 . . ? N30 B1 B7 111.03(17) . . ? N30 B1 B6 112.35(17) . . ? B7 B1 B6 60.61(14) . . ? N30 B1 B5 125.23(17) . . ? B7 B1 B5 108.21(16) . . ? B6 B1 B5 59.18(13) . . ? N30 B1 B2 122.96(17) . . ? B7 B1 B2 59.52(13) . . ? B6 B1 B2 108.38(16) . . ? B5 B1 B2 109.41(16) . . ? N30 B1 Sn1 116.24(14) . . ? B7 B1 Sn1 122.61(14) . . ? B6 B1 Sn1 122.27(14) . . ? B5 B1 Sn1 68.01(10) . . ? B2 B1 Sn1 68.13(10) . . ? B1 B6 B10 109.34(16) . . ? B1 B6 B11 108.76(17) . . ? B10 B6 B11 60.31(14) . . ? B1 B6 B5 61.94(13) . . ? B10 B6 B5 60.28(14) . . ? B11 B6 B5 109.59(17) . . ? B1 B6 B7 59.61(13) . . ? B10 B6 B7 108.33(17) . . ? B11 B6 B7 60.24(14) . . ? B5 B6 B7 109.61(17) . . ? B1 B6 H6 120.9 . . ? B10 B6 H6 121.4 . . ? B11 B6 H6 121.2 . . ? B5 B6 H6 120.1 . . ? B7 B6 H6 121.6 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag B3 B2 B8 B7 137.19(17) . . . . ? B1 B2 B8 B7 36.90(15) . . . . ? Sn1 B2 B8 B7 109.21(17) . . . . ? B7 B2 B8 B3 -137.19(17) . . . . ? B1 B2 B8 B3 -100.28(17) . . . . ? Sn1 B2 B8 B3 -27.98(15) . . . . ? B7 B2 B8 B9 -100.14(18) . . . . ? B3 B2 B8 B9 37.04(16) . . . . ? B1 B2 B8 B9 -63.2(2) . . . . ? Sn1 B2 B8 B9 9.1(2) . . . . ? B7 B2 B8 B11 -36.18(16) . . . . ? B3 B2 B8 B11 101.01(19) . . . . ? B1 B2 B8 B11 0.7(2) . . . . ? Sn1 B2 B8 B11 73.0(2) . . . . ? B7 B8 B3 N20 -150.43(17) . . . . ? B9 B8 B3 N20 109.2(2) . . . . ? B11 B8 B3 N20 145.50(18) . . . . ? B2 B8 B3 N20 -111.8(2) . . . . ? B7 B8 B3 B9 100.35(18) . . . . ? B11 B8 B3 B9 36.29(16) . . . . ? B2 B8 B3 B9 138.98(17) . . . . ? B7 B8 B3 B2 -38.63(16) . . . . ? B9 B8 B3 B2 -138.98(17) . . . . ? B11 B8 B3 B2 -102.69(18) . . . . ? B7 B8 B3 B4 63.2(2) . . . . ? B9 B8 B3 B4 -37.20(16) . . . . ? B11 B8 B3 B4 -0.9(2) . . . . ? B2 B8 B3 B4 101.78(17) . . . . ? B7 B8 B3 Sn1 -10.6(2) . . . . ? B9 B8 B3 Sn1 -110.96(17) . . . . ? B11 B8 B3 Sn1 -74.7(2) . . . . ? B2 B8 B3 Sn1 28.02(15) . . . . ? B7 B2 B3 N20 144.87(18) . . . . ? B8 B2 B3 N20 107.4(2) . . . . ? B1 B2 B3 N20 -154.15(18) . . . . ? Sn1 B2 B3 N20 -98.10(18) . . . . ? B7 B2 B3 B9 0.6(2) . . . . ? B8 B2 B3 B9 -36.87(16) . . . . ? B1 B2 B3 B9 61.5(2) . . . . ? Sn1 B2 B3 B9 117.59(15) . . . . ? B7 B2 B3 B8 37.43(15) . . . . ? B1 B2 B3 B8 98.41(17) . . . . ? Sn1 B2 B3 B8 154.46(14) . . . . ? B7 B2 B3 B4 -62.5(2) . . . . ? B8 B2 B3 B4 -99.95(18) . . . . ? B1 B2 B3 B4 -1.5(2) . . . . ? Sn1 B2 B3 B4 54.51(13) . . . . ? B7 B2 B3 Sn1 -117.03(14) . . . . ? B8 B2 B3 Sn1 -154.46(14) . . . . ? B1 B2 B3 Sn1 -56.05(12) . . . . ? N20 B3 B4 B10 -144.41(19) . . . . ? B9 B3 B4 B10 -37.20(16) . . . . ? B8 B3 B4 B10 0.3(2) . . . . ? B2 B3 B4 B10 63.4(2) . . . . ? Sn1 B3 B4 B10 118.22(15) . . . . ? N20 B3 B4 B9 -107.2(2) . . . . ? B8 B3 B4 B9 37.54(16) . . . . ? B2 B3 B4 B9 100.63(18) . . . . ? Sn1 B3 B4 B9 155.41(14) . . . . ? N20 B3 B4 B5 153.33(18) . . . . ? B9 B3 B4 B5 -99.46(18) . . . . ? B8 B3 B4 B5 -61.9(2) . . . . ? B2 B3 B4 B5 1.2(2) . . . . ? Sn1 B3 B4 B5 55.96(13) . . . . ? N20 B3 B4 Sn1 97.37(19) . . . . ? B9 B3 B4 Sn1 -155.41(14) . . . . ? B8 B3 B4 Sn1 -117.88(14) . . . . ? B2 B3 B4 Sn1 -54.78(13) . . . . ? N20 B3 B9 B11 -145.09(19) . . . . ? B8 B3 B9 B11 -36.42(16) . . . . ? B2 B3 B9 B11 0.2(2) . . . . ? B4 B3 B9 B11 101.61(19) . . . . ? Sn1 B3 B9 B11 74.8(2) . . . . ? N20 B3 B9 B8 -108.7(2) . . . . ? B2 B3 B9 B8 36.60(16) . . . . ? B4 B3 B9 B8 138.03(17) . . . . ? Sn1 B3 B9 B8 111.21(17) . . . . ? N20 B3 B9 B10 151.08(18) . . . . ? B8 B3 B9 B10 -100.25(18) . . . . ? B2 B3 B9 B10 -63.6(2) . . . . ? B4 B3 B9 B10 37.78(16) . . . . ? Sn1 B3 B9 B10 11.0(2) . . . . ? N20 B3 B9 B4 113.3(2) . . . . ? B8 B3 B9 B4 -138.03(17) . . . . ? B2 B3 B9 B4 -101.43(17) . . . . ? Sn1 B3 B9 B4 -26.82(15) . . . . ? B7 B8 B9 B3 -101.85(18) . . . . ? B11 B8 B9 B3 -139.55(18) . . . . ? B2 B8 B9 B3 -37.74(16) . . . . ? B7 B8 B9 B11 37.70(16) . . . . ? B3 B8 B9 B11 139.55(18) . . . . ? B2 B8 B9 B11 101.81(19) . . . . ? B7 B8 B9 B10 0.3(2) . . . . ? B3 B8 B9 B10 102.15(18) . . . . ? B11 B8 B9 B10 -37.40(16) . . . . ? B2 B8 B9 B10 64.4(2) . . . . ? B7 B8 B9 B4 -63.1(2) . . . . ? B3 B8 B9 B4 38.77(16) . . . . ? B11 B8 B9 B4 -100.79(19) . . . . ? B2 B8 B9 B4 1.0(2) . . . . ? B10 B4 B9 B3 137.91(17) . . . . ? B5 B4 B9 B3 100.88(17) . . . . ? Sn1 B4 B9 B3 26.93(15) . . . . ? B10 B4 B9 B11 36.14(16) . . . . ? B5 B4 B9 B11 -0.9(2) . . . . ? B3 B4 B9 B11 -101.78(18) . . . . ? Sn1 B4 B9 B11 -74.8(2) . . . . ? B10 B4 B9 B8 100.08(18) . . . . ? B5 B4 B9 B8 63.0(2) . . . . ? B3 B4 B9 B8 -37.83(16) . . . . ? Sn1 B4 B9 B8 -10.9(2) . . . . ? B5 B4 B9 B10 -37.03(16) . . . . ? B3 B4 B9 B10 -137.91(17) . . . . ? Sn1 B4 B9 B10 -110.98(18) . . . . ? B9 B3 N20 C21 59.5(2) . . . . ? B8 B3 N20 C21 -10.7(3) . . . . ? B2 B3 N20 C21 -81.0(2) . . . . ? B4 B3 N20 C21 130.4(2) . . . . ? Sn1 B3 N20 C21 -155.48(15) . . . . ? B9 B3 N20 C23 -74.3(3) . . . . ? B8 B3 N20 C23 -144.5(2) . . . . ? B2 B3 N20 C23 145.2(2) . . . . ? B4 B3 N20 C23 -3.5(3) . . . . ? Sn1 B3 N20 C23 70.7(2) . . . . ? B9 B3 N20 C43 -51.7(7) . . . . ? B8 B3 N20 C43 -121.9(7) . . . . ? B2 B3 N20 C43 167.8(7) . . . . ? B4 B3 N20 C43 19.1(7) . . . . ? Sn1 B3 N20 C43 93.3(7) . . . . ? C33 N30 C31 C32 -54.7(3) . . . . ? B1 N30 C31 C32 80.5(2) . . . . ? C31 N30 C33 C34 -56.3(3) . . . . ? B1 N30 C33 C34 167.6(2) . . . . ? C23 N20 C21 C22 -142.4(2) . . . . ? C43 N20 C21 C22 -162.2(6) . . . . ? B3 N20 C21 C22 82.8(2) . . . . ? C21 N20 C23 C24 -56.6(3) . . . . ? C43 N20 C23 C24 4.3(14) . . . . ? B3 N20 C23 C24 78.8(3) . . . . ? C21 N20 C43 C44 67.3(11) . . . . ? C23 N20 C43 C44 -57.5(13) . . . . ? B3 N20 C43 C44 -171.2(9) . . . . ? B10 B4 Sn1 B1 -13.15(16) . . . . ? B9 B4 Sn1 B1 58.62(16) . . . . ? B5 B4 Sn1 B1 -38.33(11) . . . . ? B3 B4 Sn1 B1 83.23(11) . . . . ? B10 B4 Sn1 B5 25.17(15) . . . . ? B9 B4 Sn1 B5 96.95(19) . . . . ? B3 B4 Sn1 B5 121.56(15) . . . . ? B10 B4 Sn1 B2 -59.45(17) . . . . ? B9 B4 Sn1 B2 12.32(16) . . . . ? B5 B4 Sn1 B2 -84.62(12) . . . . ? B3 B4 Sn1 B2 36.94(11) . . . . ? B10 B4 Sn1 B3 -96.39(19) . . . . ? B9 B4 Sn1 B3 -24.61(14) . . . . ? B5 B4 Sn1 B3 -121.56(15) . . . . ? B7 B2 Sn1 B1 -24.18(14) . . . . ? B8 B2 Sn1 B1 -94.67(19) . . . . ? B3 B2 Sn1 B1 -120.33(15) . . . . ? B7 B2 Sn1 B5 12.95(15) . . . . ? B8 B2 Sn1 B5 -57.54(16) . . . . ? B3 B2 Sn1 B5 -83.19(11) . . . . ? B1 B2 Sn1 B5 37.13(11) . . . . ? B7 B2 Sn1 B4 58.85(16) . . . . ? B8 B2 Sn1 B4 -11.64(16) . . . . ? B3 B2 Sn1 B4 -37.30(11) . . . . ? B1 B2 Sn1 B4 83.03(12) . . . . ? B7 B2 Sn1 B3 96.15(18) . . . . ? B8 B2 Sn1 B3 25.66(14) . . . . ? B1 B2 Sn1 B3 120.33(15) . . . . ? N20 B3 Sn1 B1 156.68(15) . . . . ? B9 B3 Sn1 B1 -59.31(16) . . . . ? B8 B3 Sn1 B1 13.06(16) . . . . ? B2 B3 Sn1 B1 39.04(11) . . . . ? B4 B3 Sn1 B1 -84.23(11) . . . . ? N20 B3 Sn1 B5 -157.16(15) . . . . ? B9 B3 Sn1 B5 -13.16(15) . . . . ? B8 B3 Sn1 B5 59.22(16) . . . . ? B2 B3 Sn1 B5 85.19(12) . . . . ? B4 B3 Sn1 B5 -38.08(11) . . . . ? N20 B3 Sn1 B4 -119.08(18) . . . . ? B9 B3 Sn1 B4 24.92(14) . . . . ? B8 B3 Sn1 B4 97.29(19) . . . . ? B2 B3 Sn1 B4 123.27(15) . . . . ? N20 B3 Sn1 B2 117.65(18) . . . . ? B9 B3 Sn1 B2 -98.35(19) . . . . ? B8 B3 Sn1 B2 -25.98(15) . . . . ? B4 B3 Sn1 B2 -123.27(15) . . . . ? B9 B4 B10 B6 -99.97(19) . . . . ? B5 B4 B10 B6 37.95(16) . . . . ? B3 B4 B10 B6 -63.4(2) . . . . ? Sn1 B4 B10 B6 10.7(2) . . . . ? B9 B4 B10 B5 -137.91(17) . . . . ? B3 B4 B10 B5 -101.31(17) . . . . ? Sn1 B4 B10 B5 -27.28(16) . . . . ? B9 B4 B10 B11 -36.24(16) . . . . ? B5 B4 B10 B11 101.67(18) . . . . ? B3 B4 B10 B11 0.4(2) . . . . ? Sn1 B4 B10 B11 74.4(2) . . . . ? B5 B4 B10 B9 137.91(17) . . . . ? B3 B4 B10 B9 36.60(15) . . . . ? Sn1 B4 B10 B9 110.64(17) . . . . ? B3 B9 B10 B6 63.5(2) . . . . ? B11 B9 B10 B6 -37.49(16) . . . . ? B8 B9 B10 B6 -0.1(2) . . . . ? B4 B9 B10 B6 102.31(18) . . . . ? B3 B9 B10 B4 -38.81(16) . . . . ? B11 B9 B10 B4 -139.80(17) . . . . ? B8 B9 B10 B4 -102.37(18) . . . . ? B3 B9 B10 B5 0.0(2) . . . . ? B11 B9 B10 B5 -101.03(19) . . . . ? B8 B9 B10 B5 -63.6(2) . . . . ? B4 B9 B10 B5 38.77(16) . . . . ? B3 B9 B10 B11 101.00(18) . . . . ? B8 B9 B10 B11 37.43(16) . . . . ? B4 B9 B10 B11 139.80(17) . . . . ? B4 B10 B5 B6 137.78(18) . . . . ? B11 B10 B5 B6 35.69(16) . . . . ? B9 B10 B5 B6 99.54(19) . . . . ? B6 B10 B5 B1 -37.17(15) . . . . ? B4 B10 B5 B1 100.61(17) . . . . ? B11 B10 B5 B1 -1.5(2) . . . . ? B9 B10 B5 B1 62.4(2) . . . . ? B6 B10 B5 B4 -137.78(18) . . . . ? B11 B10 B5 B4 -102.09(18) . . . . ? B9 B10 B5 B4 -38.24(16) . . . . ? B6 B10 B5 Sn1 -110.51(17) . . . . ? B4 B10 B5 Sn1 27.27(15) . . . . ? B11 B10 B5 Sn1 -74.8(2) . . . . ? B9 B10 B5 Sn1 -11.0(2) . . . . ? B10 B4 B5 B6 -37.39(16) . . . . ? B9 B4 B5 B6 -0.1(2) . . . . ? B3 B4 B5 B6 61.6(2) . . . . ? Sn1 B4 B5 B6 117.72(15) . . . . ? B9 B4 B5 B10 37.32(16) . . . . ? B3 B4 B5 B10 98.97(18) . . . . ? Sn1 B4 B5 B10 155.11(14) . . . . ? B10 B4 B5 B1 -99.30(18) . . . . ? B9 B4 B5 B1 -62.0(2) . . . . ? B3 B4 B5 B1 -0.3(2) . . . . ? Sn1 B4 B5 B1 55.81(13) . . . . ? B10 B4 B5 Sn1 -155.11(14) . . . . ? B9 B4 B5 Sn1 -117.79(15) . . . . ? B3 B4 B5 Sn1 -56.14(13) . . . . ? B1 Sn1 B5 B6 24.40(14) . . . . ? B4 Sn1 B5 B6 -96.82(19) . . . . ? B2 Sn1 B5 B6 -12.91(16) . . . . ? B3 Sn1 B5 B6 -58.58(16) . . . . ? B1 Sn1 B5 B10 96.08(19) . . . . ? B4 Sn1 B5 B10 -25.14(15) . . . . ? B2 Sn1 B5 B10 58.77(16) . . . . ? B3 Sn1 B5 B10 13.10(16) . . . . ? B4 Sn1 B5 B1 -121.23(15) . . . . ? B2 Sn1 B5 B1 -37.31(11) . . . . ? B3 Sn1 B5 B1 -82.98(11) . . . . ? B1 Sn1 B5 B4 121.23(15) . . . . ? B2 Sn1 B5 B4 83.91(12) . . . . ? B3 Sn1 B5 B4 38.24(11) . . . . ? B3 B9 B11 B6 -64.3(2) . . . . ? B8 B9 B11 B6 -100.67(18) . . . . ? B10 B9 B11 B6 37.53(16) . . . . ? B4 B9 B11 B6 1.5(2) . . . . ? B3 B9 B11 B10 -101.86(18) . . . . ? B8 B9 B11 B10 -138.19(18) . . . . ? B4 B9 B11 B10 -36.00(16) . . . . ? B3 B9 B11 B8 36.33(16) . . . . ? B10 B9 B11 B8 138.19(18) . . . . ? B4 B9 B11 B8 102.19(18) . . . . ? B3 B9 B11 B7 -0.9(2) . . . . ? B8 B9 B11 B7 -37.19(16) . . . . ? B10 B9 B11 B7 101.00(18) . . . . ? B4 B9 B11 B7 65.0(2) . . . . ? B4 B10 B11 B6 -101.39(19) . . . . ? B5 B10 B11 B6 -35.71(16) . . . . ? B9 B10 B11 B6 -137.87(17) . . . . ? B6 B10 B11 B9 137.87(17) . . . . ? B4 B10 B11 B9 36.48(16) . . . . ? B5 B10 B11 B9 102.16(18) . . . . ? B6 B10 B11 B8 100.46(18) . . . . ? B4 B10 B11 B8 -0.9(2) . . . . ? B5 B10 B11 B8 64.8(2) . . . . ? B9 B10 B11 B8 -37.40(16) . . . . ? B6 B10 B11 B7 37.61(16) . . . . ? B4 B10 B11 B7 -63.8(2) . . . . ? B5 B10 B11 B7 1.9(2) . . . . ? B9 B10 B11 B7 -100.26(18) . . . . ? B7 B8 B11 B6 -37.31(16) . . . . ? B3 B8 B11 B6 64.4(2) . . . . ? B9 B8 B11 B6 100.67(19) . . . . ? B2 B8 B11 B6 -1.1(2) . . . . ? B7 B8 B11 B9 -137.98(18) . . . . ? B3 B8 B11 B9 -36.29(16) . . . . ? B2 B8 B11 B9 -101.79(18) . . . . ? B7 B8 B11 B10 -100.55(18) . . . . ? B3 B8 B11 B10 1.1(2) . . . . ? B9 B8 B11 B10 37.43(16) . . . . ? B2 B8 B11 B10 -64.4(2) . . . . ? B3 B8 B11 B7 101.69(18) . . . . ? B9 B8 B11 B7 137.98(18) . . . . ? B2 B8 B11 B7 36.19(16) . . . . ? B3 B8 B7 B1 -0.5(2) . . . . ? B9 B8 B7 B1 63.0(2) . . . . ? B11 B8 B7 B1 100.54(19) . . . . ? B2 B8 B7 B1 -39.64(16) . . . . ? B3 B8 B7 B6 -63.9(2) . . . . ? B9 B8 B7 B6 -0.4(2) . . . . ? B11 B8 B7 B6 37.08(16) . . . . ? B2 B8 B7 B6 -103.10(18) . . . . ? B3 B8 B7 B11 -101.02(19) . . . . ? B9 B8 B7 B11 -37.52(16) . . . . ? B2 B8 B7 B11 -140.18(18) . . . . ? B3 B8 B7 B2 39.16(16) . . . . ? B9 B8 B7 B2 102.66(18) . . . . ? B11 B8 B7 B2 140.18(18) . . . . ? B6 B11 B7 B1 35.90(16) . . . . ? B9 B11 B7 B1 -65.0(2) . . . . ? B10 B11 B7 B1 -1.6(2) . . . . ? B8 B11 B7 B1 -102.39(18) . . . . ? B6 B11 B7 B8 138.29(17) . . . . ? B9 B11 B7 B8 37.44(16) . . . . ? B10 B11 B7 B8 100.84(18) . . . . ? B9 B11 B7 B6 -100.86(19) . . . . ? B10 B11 B7 B6 -37.46(16) . . . . ? B8 B11 B7 B6 -138.29(17) . . . . ? B6 B11 B7 B2 102.09(18) . . . . ? B9 B11 B7 B2 1.2(2) . . . . ? B10 B11 B7 B2 64.6(2) . . . . ? B8 B11 B7 B2 -36.21(16) . . . . ? B8 B2 B7 B1 137.15(17) . . . . ? B3 B2 B7 B1 99.91(17) . . . . ? Sn1 B2 B7 B1 26.32(14) . . . . ? B3 B2 B7 B8 -37.24(15) . . . . ? B1 B2 B7 B8 -137.15(17) . . . . ? Sn1 B2 B7 B8 -110.83(17) . . . . ? B8 B2 B7 B6 99.84(18) . . . . ? B3 B2 B7 B6 62.6(2) . . . . ? B1 B2 B7 B6 -37.31(15) . . . . ? Sn1 B2 B7 B6 -11.0(2) . . . . ? B8 B2 B7 B11 36.14(17) . . . . ? B3 B2 B7 B11 -1.1(2) . . . . ? B1 B2 B7 B11 -101.01(18) . . . . ? Sn1 B2 B7 B11 -74.7(2) . . . . ? C33 N30 B1 B7 -88.7(2) . . . . ? C31 N30 B1 B7 135.10(18) . . . . ? C33 N30 B1 B6 -154.48(18) . . . . ? C31 N30 B1 B6 69.3(2) . . . . ? C33 N30 B1 B5 138.3(2) . . . . ? C31 N30 B1 B5 2.1(3) . . . . ? C33 N30 B1 B2 -22.2(3) . . . . ? C31 N30 B1 B2 -158.38(18) . . . . ? C33 N30 B1 Sn1 57.7(2) . . . . ? C31 N30 B1 Sn1 -78.5(2) . . . . ? B8 B7 B1 N30 155.58(17) . . . . ? B6 B7 B1 N30 -104.54(19) . . . . ? B11 B7 B1 N30 -140.36(17) . . . . ? B2 B7 B1 N30 116.75(18) . . . . ? B8 B7 B1 B6 -99.88(18) . . . . ? B11 B7 B1 B6 -35.82(16) . . . . ? B2 B7 B1 B6 -138.71(17) . . . . ? B8 B7 B1 B5 -63.4(2) . . . . ? B6 B7 B1 B5 36.46(15) . . . . ? B11 B7 B1 B5 0.6(2) . . . . ? B2 B7 B1 B5 -102.26(17) . . . . ? B8 B7 B1 B2 38.83(16) . . . . ? B6 B7 B1 B2 138.71(17) . . . . ? B11 B7 B1 B2 102.89(18) . . . . ? B8 B7 B1 Sn1 11.7(2) . . . . ? B6 B7 B1 Sn1 111.54(17) . . . . ? B11 B7 B1 Sn1 75.7(2) . . . . ? B2 B7 B1 Sn1 -27.18(15) . . . . ? B6 B5 B1 N30 96.9(2) . . . . ? B10 B5 B1 N30 134.5(2) . . . . ? B4 B5 B1 N30 -163.38(19) . . . . ? Sn1 B5 B1 N30 -107.4(2) . . . . ? B6 B5 B1 B7 -37.08(16) . . . . ? B10 B5 B1 B7 0.5(2) . . . . ? B4 B5 B1 B7 62.6(2) . . . . ? Sn1 B5 B1 B7 118.62(15) . . . . ? B10 B5 B1 B6 37.60(16) . . . . ? B4 B5 B1 B6 99.69(18) . . . . ? Sn1 B5 B1 B6 155.70(14) . . . . ? B6 B5 B1 B2 -100.32(18) . . . . ? B10 B5 B1 B2 -62.7(2) . . . . ? B4 B5 B1 B2 -0.6(2) . . . . ? Sn1 B5 B1 B2 55.38(13) . . . . ? B6 B5 B1 Sn1 -155.70(14) . . . . ? B10 B5 B1 Sn1 -118.10(15) . . . . ? B4 B5 B1 Sn1 -56.01(13) . . . . ? B7 B2 B1 N30 -96.6(2) . . . . ? B8 B2 B1 N30 -133.94(19) . . . . ? B3 B2 B1 N30 164.56(18) . . . . ? Sn1 B2 B1 N30 107.91(19) . . . . ? B8 B2 B1 B7 -37.35(15) . . . . ? B3 B2 B1 B7 -98.86(17) . . . . ? Sn1 B2 B1 B7 -155.51(14) . . . . ? B7 B2 B1 B6 37.29(15) . . . . ? B8 B2 B1 B6 -0.1(2) . . . . ? B3 B2 B1 B6 -61.6(2) . . . . ? Sn1 B2 B1 B6 -118.22(15) . . . . ? B7 B2 B1 B5 100.20(18) . . . . ? B8 B2 B1 B5 62.8(2) . . . . ? B3 B2 B1 B5 1.3(2) . . . . ? Sn1 B2 B1 B5 -55.31(13) . . . . ? B7 B2 B1 Sn1 155.51(14) . . . . ? B8 B2 B1 Sn1 118.16(14) . . . . ? B3 B2 B1 Sn1 56.65(13) . . . . ? B5 Sn1 B1 N30 119.64(19) . . . . ? B4 Sn1 B1 N30 157.93(17) . . . . ? B2 Sn1 B1 N30 -117.12(19) . . . . ? B3 Sn1 B1 N30 -155.71(16) . . . . ? B5 Sn1 B1 B7 -98.15(19) . . . . ? B4 Sn1 B1 B7 -59.85(16) . . . . ? B2 Sn1 B1 B7 25.10(15) . . . . ? B3 Sn1 B1 B7 -13.50(16) . . . . ? B5 Sn1 B1 B6 -24.71(15) . . . . ? B4 Sn1 B1 B6 13.59(16) . . . . ? B2 Sn1 B1 B6 98.54(19) . . . . ? B3 Sn1 B1 B6 59.94(16) . . . . ? B4 Sn1 B1 B5 38.30(11) . . . . ? B2 Sn1 B1 B5 123.25(15) . . . . ? B3 Sn1 B1 B5 84.65(12) . . . . ? B5 Sn1 B1 B2 -123.25(15) . . . . ? B4 Sn1 B1 B2 -84.95(12) . . . . ? B3 Sn1 B1 B2 -38.59(11) . . . . ? N30 B1 B6 B10 -157.26(17) . . . . ? B7 B1 B6 B10 100.39(18) . . . . ? B5 B1 B6 B10 -38.51(16) . . . . ? B2 B1 B6 B10 63.6(2) . . . . ? Sn1 B1 B6 B10 -11.7(2) . . . . ? N30 B1 B6 B11 138.54(18) . . . . ? B7 B1 B6 B11 36.19(16) . . . . ? B5 B1 B6 B11 -102.72(18) . . . . ? B2 B1 B6 B11 -0.6(2) . . . . ? Sn1 B1 B6 B11 -75.9(2) . . . . ? N30 B1 B6 B5 -118.75(19) . . . . ? B7 B1 B6 B5 138.91(17) . . . . ? B2 B1 B6 B5 102.09(17) . . . . ? Sn1 B1 B6 B5 26.83(15) . . . . ? N30 B1 B6 B7 102.35(19) . . . . ? B5 B1 B6 B7 -138.91(17) . . . . ? B2 B1 B6 B7 -36.81(15) . . . . ? Sn1 B1 B6 B7 -112.08(17) . . . . ? B4 B10 B6 B1 0.5(2) . . . . ? B5 B10 B6 B1 39.25(16) . . . . ? B11 B10 B6 B1 -101.08(19) . . . . ? B9 B10 B6 B1 -63.6(2) . . . . ? B4 B10 B6 B11 101.59(19) . . . . ? B5 B10 B6 B11 140.33(18) . . . . ? B9 B10 B6 B11 37.53(16) . . . . ? B4 B10 B6 B5 -38.74(17) . . . . ? B11 B10 B6 B5 -140.33(18) . . . . ? B9 B10 B6 B5 -102.81(18) . . . . ? B4 B10 B6 B7 63.9(2) . . . . ? B5 B10 B6 B7 102.60(18) . . . . ? B11 B10 B6 B7 -37.73(16) . . . . ? B9 B10 B6 B7 -0.2(2) . . . . ? B9 B11 B6 B1 64.4(2) . . . . ? B10 B11 B6 B1 102.07(18) . . . . ? B8 B11 B6 B1 1.1(2) . . . . ? B7 B11 B6 B1 -35.93(16) . . . . ? B9 B11 B6 B10 -37.63(16) . . . . ? B8 B11 B6 B10 -101.00(19) . . . . ? B7 B11 B6 B10 -137.99(17) . . . . ? B9 B11 B6 B5 -1.6(2) . . . . ? B10 B11 B6 B5 36.05(16) . . . . ? B8 B11 B6 B5 -65.0(2) . . . . ? B7 B11 B6 B5 -101.94(18) . . . . ? B9 B11 B6 B7 100.36(18) . . . . ? B10 B11 B6 B7 137.99(17) . . . . ? B8 B11 B6 B7 36.99(16) . . . . ? B10 B5 B6 B1 -137.43(17) . . . . ? B4 B5 B6 B1 -100.35(17) . . . . ? Sn1 B5 B6 B1 -26.46(15) . . . . ? B1 B5 B6 B10 137.43(17) . . . . ? B4 B5 B6 B10 37.08(16) . . . . ? Sn1 B5 B6 B10 110.97(17) . . . . ? B10 B5 B6 B11 -36.06(17) . . . . ? B1 B5 B6 B11 101.37(18) . . . . ? B4 B5 B6 B11 1.0(2) . . . . ? Sn1 B5 B6 B11 74.9(2) . . . . ? B10 B5 B6 B7 -100.43(18) . . . . ? B1 B5 B6 B7 37.00(15) . . . . ? B4 B5 B6 B7 -63.3(2) . . . . ? Sn1 B5 B6 B7 10.5(2) . . . . ? B8 B7 B6 B1 102.54(17) . . . . ? B11 B7 B6 B1 139.90(17) . . . . ? B2 B7 B6 B1 38.35(16) . . . . ? B1 B7 B6 B10 -102.14(18) . . . . ? B8 B7 B6 B10 0.4(2) . . . . ? B11 B7 B6 B10 37.77(16) . . . . ? B2 B7 B6 B10 -63.8(2) . . . . ? B1 B7 B6 B11 -139.90(17) . . . . ? B8 B7 B6 B11 -37.37(16) . . . . ? B2 B7 B6 B11 -101.56(18) . . . . ? B1 B7 B6 B5 -38.01(16) . . . . ? B8 B7 B6 B5 64.5(2) . . . . ? B11 B7 B6 B5 101.90(19) . . . . ? B2 B7 B6 B5 0.3(2) . . . . ? _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 26.37 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 0.628 _refine_diff_density_min -0.471 _refine_diff_density_rms 0.061 data_tw28 _database_code_depnum_ccdc_archive 'CCDC 894346' #TrackingRef 'tw28.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C5 H22 B11 N Sn' _chemical_formula_weight 333.84 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' Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ? _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.1933(4) _cell_length_b 9.7884(6) _cell_length_c 11.3155(7) _cell_angle_alpha 86.106(5) _cell_angle_beta 87.949(5) _cell_angle_gamma 69.275(4) _cell_volume 743.40(8) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 23938 _cell_measurement_theta_min 5.57 _cell_measurement_theta_max 59.02 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.491 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 328 _exptl_absorpt_coefficient_mu 1.688 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 13903 _diffrn_reflns_av_R_equivalents 0.0584 _diffrn_reflns_av_sigmaI/netI 0.0377 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 2.78 _diffrn_reflns_theta_max 29.17 _reflns_number_total 3999 _reflns_number_gt 3744 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _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^)+(0.0374P)^2^+0.2083P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3999 _refine_ls_number_parameters 165 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0315 _refine_ls_R_factor_gt 0.0282 _refine_ls_wR_factor_ref 0.0725 _refine_ls_wR_factor_gt 0.0712 _refine_ls_goodness_of_fit_ref 1.149 _refine_ls_restrained_S_all 1.149 _refine_ls_shift/su_max 0.010 _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 N1 N 0.9001(3) -0.1165(2) 0.29639(16) 0.0234(4) Uani 1 1 d . . . C4 C 1.0982(4) -0.1920(2) 0.2420(2) 0.0269(4) Uani 1 1 d . . . H4A H 1.1079 -0.1437 0.1655 0.032 Uiso 1 1 calc R . . H4B H 1.1130 -0.2924 0.2295 0.032 Uiso 1 1 calc R . . C2 C 0.8216(4) -0.1848(3) 0.3712(2) 0.0306(5) Uani 1 1 d . . . H2 H 0.6979 -0.1307 0.4022 0.037 Uiso 1 1 calc R . . C5 C 1.2629(4) -0.1903(3) 0.3207(2) 0.0341(5) Uani 1 1 d . . . H5A H 1.3893 -0.2396 0.2840 0.051 Uiso 1 1 calc R . . H5B H 1.2545 -0.2394 0.3960 0.051 Uiso 1 1 calc R . . H5C H 1.2494 -0.0910 0.3321 0.051 Uiso 1 1 calc R . . C1 C 0.2347(4) 0.3040(3) -0.0607(2) 0.0338(5) Uani 1 1 d . . . H1A H 0.3000 0.2372 -0.1202 0.051 Uiso 1 1 calc R . . H1B H 0.1912 0.4024 -0.0952 0.051 Uiso 1 1 calc R . . H1C H 0.1219 0.2821 -0.0295 0.051 Uiso 1 1 calc R . . C3 C 0.9061(5) -0.3406(3) 0.4139(2) 0.0396(6) Uani 1 1 d . . . H3A H 1.0348 -0.3852 0.3782 0.059 Uiso 1 1 calc R . . H3B H 0.8199 -0.3905 0.3928 0.059 Uiso 1 1 calc R . . H3C H 0.9185 -0.3472 0.4985 0.059 Uiso 1 1 calc R . . Sn1 Sn 0.43380(2) 0.282960(16) 0.076662(13) 0.02505(6) Uani 1 1 d . . . B17 B 0.9155(4) 0.1567(3) 0.1830(2) 0.0220(4) Uani 1 1 d . . . H17 H 1.0728 0.1114 0.1559 0.026 Uiso 1 1 calc R . . B16 B 0.7922(4) 0.0487(3) 0.2618(2) 0.0210(4) Uani 1 1 d . . . B12 B 0.7452(4) 0.2947(3) 0.0907(2) 0.0227(4) Uani 1 1 d . . . H12 H 0.7942 0.3367 0.0073 0.027 Uiso 1 1 calc R . . B20 B 0.6099(4) 0.1608(3) 0.3585(2) 0.0273(5) Uani 1 1 d . . . H20 H 0.5711 0.1177 0.4445 0.033 Uiso 1 1 calc R . . B11 B 0.7387(4) 0.1034(3) 0.1115(2) 0.0213(4) Uani 1 1 d . . . H11 H 0.7842 0.0250 0.0415 0.026 Uiso 1 1 calc R . . B18 B 0.8053(4) 0.3386(3) 0.2309(2) 0.0270(5) Uani 1 1 d . . . H18 H 0.8923 0.4107 0.2345 0.032 Uiso 1 1 calc R . . B15 B 0.5385(4) 0.1056(3) 0.2270(2) 0.0253(5) Uani 1 1 d . . . H15 H 0.4586 0.0281 0.2293 0.030 Uiso 1 1 calc R . . B19 B 0.6172(4) 0.3413(3) 0.3389(2) 0.0295(5) Uani 1 1 d . . . H19 H 0.5825 0.4154 0.4120 0.035 Uiso 1 1 calc R . . B21 B 0.8423(4) 0.1867(3) 0.3347(2) 0.0253(5) Uani 1 1 d . . . H21 H 0.9530 0.1603 0.4053 0.030 Uiso 1 1 calc R . . B13 B 0.5509(4) 0.4166(3) 0.1933(2) 0.0265(5) Uani 1 1 d . . . H13 H 0.4788 0.5352 0.1744 0.032 Uiso 1 1 calc R . . B14 B 0.4218(4) 0.2983(3) 0.2783(2) 0.0292(5) Uani 1 1 d . . . H14 H 0.2687 0.3422 0.3130 0.035 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 N1 0.0279(9) 0.0212(8) 0.0203(8) -0.0028(6) -0.0015(7) -0.0073(7) C4 0.0306(12) 0.0246(10) 0.0230(10) -0.0049(8) 0.0005(8) -0.0059(9) C2 0.0402(14) 0.0260(11) 0.0277(11) -0.0011(8) 0.0001(10) -0.0145(10) C5 0.0308(13) 0.0330(12) 0.0368(13) -0.0030(10) -0.0047(10) -0.0087(10) C1 0.0331(13) 0.0396(13) 0.0343(12) 0.0068(10) -0.0141(10) -0.0200(11) C3 0.0610(19) 0.0266(11) 0.0325(12) 0.0032(9) 0.0015(12) -0.0179(12) Sn1 0.02163(9) 0.02741(9) 0.02634(9) -0.00090(5) -0.00583(6) -0.00852(6) B17 0.0213(11) 0.0229(10) 0.0218(10) -0.0010(8) -0.0017(8) -0.0077(9) B16 0.0236(11) 0.0210(10) 0.0189(9) -0.0021(8) -0.0004(8) -0.0081(9) B12 0.0233(11) 0.0227(10) 0.0232(10) -0.0004(8) -0.0036(8) -0.0093(9) B20 0.0275(12) 0.0306(12) 0.0207(10) -0.0023(9) 0.0029(9) -0.0068(10) B11 0.0230(11) 0.0219(10) 0.0192(10) -0.0023(8) -0.0026(8) -0.0076(9) B18 0.0307(12) 0.0218(10) 0.0302(12) -0.0016(9) -0.0080(9) -0.0105(10) B15 0.0228(11) 0.0280(11) 0.0262(11) 0.0002(9) -0.0016(9) -0.0104(10) B19 0.0343(14) 0.0259(11) 0.0246(11) -0.0080(9) -0.0023(10) -0.0046(10) B21 0.0288(12) 0.0241(11) 0.0229(11) -0.0030(8) -0.0049(9) -0.0085(10) B13 0.0264(12) 0.0227(11) 0.0279(11) -0.0042(9) -0.0037(9) -0.0049(10) B14 0.0248(12) 0.0313(12) 0.0261(11) -0.0019(9) 0.0021(9) -0.0035(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 N1 C2 1.280(3) . ? N1 C4 1.487(3) . ? N1 B16 1.554(3) . ? C4 C5 1.513(4) . ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? C2 C3 1.481(3) . ? C2 H2 0.9300 . ? C5 H5A 0.9600 . ? C5 H5B 0.9600 . ? C5 H5C 0.9600 . ? C1 Sn1 2.102(3) . ? C1 H1A 0.9600 . ? C1 H1B 0.9600 . ? C1 H1C 0.9600 . ? C3 H3A 0.9600 . ? C3 H3B 0.9600 . ? C3 H3C 0.9600 . ? Sn1 B15 2.289(3) . ? Sn1 B14 2.293(3) . ? Sn1 B13 2.293(3) . ? Sn1 B12 2.295(2) . ? Sn1 B11 2.301(3) . ? B17 B11 1.773(3) . ? B17 B12 1.774(4) . ? B17 B16 1.783(3) . ? B17 B18 1.787(4) . ? B17 B21 1.790(3) . ? B17 H17 1.1000 . ? B16 B15 1.760(4) . ? B16 B11 1.762(3) . ? B16 B21 1.776(3) . ? B16 B20 1.779(3) . ? B12 B18 1.778(4) . ? B12 B11 1.888(3) . ? B12 B13 1.901(4) . ? B12 H12 1.1000 . ? B20 B14 1.761(4) . ? B20 B15 1.769(4) . ? B20 B19 1.784(4) . ? B20 B21 1.786(4) . ? B20 H20 1.1000 . ? B11 B15 1.905(3) . ? B11 H11 1.1000 . ? B18 B13 1.771(4) . ? B18 B21 1.779(4) . ? B18 B19 1.785(4) . ? B18 H18 1.1000 . ? B15 B14 1.895(4) . ? B15 H15 1.1000 . ? B19 B13 1.769(4) . ? B19 B14 1.774(4) . ? B19 B21 1.784(4) . ? B19 H19 1.1000 . ? B21 H21 1.1000 . ? B13 B14 1.917(4) . ? B13 H13 1.1000 . ? B14 H14 1.1000 . ? 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 C2 N1 C4 121.0(2) . . ? C2 N1 B16 120.8(2) . . ? C4 N1 B16 118.23(17) . . ? N1 C4 C5 110.84(19) . . ? N1 C4 H4A 109.5 . . ? C5 C4 H4A 109.5 . . ? N1 C4 H4B 109.5 . . ? C5 C4 H4B 109.5 . . ? H4A C4 H4B 108.1 . . ? N1 C2 C3 127.2(3) . . ? N1 C2 H2 116.4 . . ? C3 C2 H2 116.4 . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? Sn1 C1 H1A 109.5 . . ? Sn1 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? Sn1 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C2 C3 H3A 109.5 . . ? C2 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? C2 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C1 Sn1 B15 129.62(9) . . ? C1 Sn1 B14 137.81(11) . . ? B15 Sn1 B14 48.87(10) . . ? C1 Sn1 B13 142.52(10) . . ? B15 Sn1 B13 84.30(9) . . ? B14 Sn1 B13 49.41(10) . . ? C1 Sn1 B12 136.00(9) . . ? B15 Sn1 B12 84.02(9) . . ? B14 Sn1 B12 84.49(9) . . ? B13 Sn1 B12 48.97(9) . . ? C1 Sn1 B11 128.61(10) . . ? B15 Sn1 B11 49.05(9) . . ? B14 Sn1 B11 84.27(9) . . ? B13 Sn1 B11 83.97(9) . . ? B12 Sn1 B11 48.51(8) . . ? B11 B17 B12 64.32(14) . . ? B11 B17 B16 59.39(13) . . ? B12 B17 B16 110.11(17) . . ? B11 B17 B18 110.93(18) . . ? B12 B17 B18 59.92(14) . . ? B16 B17 B18 107.01(17) . . ? B11 B17 B21 109.26(16) . . ? B12 B17 B21 109.29(17) . . ? B16 B17 B21 59.61(13) . . ? B18 B17 B21 59.65(14) . . ? B11 B17 H17 119.2 . . ? B12 B17 H17 119.4 . . ? B16 B17 H17 122.4 . . ? B18 B17 H17 121.9 . . ? B21 B17 H17 121.7 . . ? N1 B16 B15 117.25(17) . . ? N1 B16 B11 118.70(17) . . ? B15 B16 B11 65.50(14) . . ? N1 B16 B21 121.52(19) . . ? B15 B16 B21 110.51(18) . . ? B11 B16 B21 110.43(16) . . ? N1 B16 B20 120.22(17) . . ? B15 B16 B20 59.99(15) . . ? B11 B16 B20 112.28(18) . . ? B21 B16 B20 60.33(15) . . ? N1 B16 B17 122.10(18) . . ? B15 B16 B17 112.55(17) . . ? B11 B16 B17 60.03(13) . . ? B21 B16 B17 60.39(13) . . ? B20 B16 B17 109.05(17) . . ? B17 B12 B18 60.42(14) . . ? B17 B12 B11 57.83(13) . . ? B18 B12 B11 106.23(16) . . ? B17 B12 B13 106.36(16) . . ? B18 B12 B13 57.41(15) . . ? B11 B12 B13 108.37(16) . . ? B17 B12 Sn1 116.53(13) . . ? B18 B12 Sn1 115.78(15) . . ? B11 B12 Sn1 65.91(10) . . ? B13 B12 Sn1 65.46(11) . . ? B17 B12 H12 121.2 . . ? B18 B12 H12 121.8 . . ? B11 B12 H12 122.5 . . ? B13 B12 H12 122.8 . . ? Sn1 B12 H12 112.1 . . ? B14 B20 B15 64.96(16) . . ? B14 B20 B16 111.15(18) . . ? B15 B20 B16 59.49(14) . . ? B14 B20 B19 60.07(16) . . ? B15 B20 B19 111.42(18) . . ? B16 B20 B19 107.54(17) . . ? B14 B20 B21 110.13(18) . . ? B15 B20 B21 109.63(17) . . ? B16 B20 B21 59.77(13) . . ? B19 B20 B21 59.97(15) . . ? B14 B20 H20 118.6 . . ? B15 B20 H20 119.0 . . ? B16 B20 H20 122.1 . . ? B19 B20 H20 121.6 . . ? B21 B20 H20 121.4 . . ? B16 B11 B17 60.58(13) . . ? B16 B11 B12 105.98(15) . . ? B17 B11 B12 57.85(13) . . ? B16 B11 B15 57.20(13) . . ? B17 B11 B15 106.41(16) . . ? B12 B11 B15 107.96(16) . . ? B16 B11 Sn1 115.16(14) . . ? B17 B11 Sn1 116.26(14) . . ? B12 B11 Sn1 65.58(11) . . ? B15 B11 Sn1 65.17(11) . . ? B16 B11 H11 122.0 . . ? B17 B11 H11 121.1 . . ? B12 B11 H11 122.8 . . ? B15 B11 H11 123.0 . . ? Sn1 B11 H11 112.6 . . ? B13 B18 B12 64.79(15) . . ? B13 B18 B21 109.77(19) . . ? B12 B18 B21 109.57(17) . . ? B13 B18 B19 59.68(16) . . ? B12 B18 B19 111.13(19) . . ? B21 B18 B19 60.09(15) . . ? B13 B18 B17 111.61(18) . . ? B12 B18 B17 59.66(14) . . ? B21 B18 B17 60.25(14) . . ? B19 B18 B17 108.45(17) . . ? B13 B18 H18 118.9 . . ? B12 B18 H18 119.2 . . ? B21 B18 H18 121.4 . . ? B19 B18 H18 121.6 . . ? B17 B18 H18 121.3 . . ? B16 B15 B20 60.52(14) . . ? B16 B15 B14 105.93(17) . . ? B20 B15 B14 57.30(15) . . ? B16 B15 B11 57.29(13) . . ? B20 B15 B11 106.22(17) . . ? B14 B15 B11 108.35(16) . . ? B16 B15 Sn1 115.78(14) . . ? B20 B15 Sn1 115.86(15) . . ? B14 B15 Sn1 65.66(11) . . ? B11 B15 Sn1 65.79(10) . . ? B16 B15 H15 121.8 . . ? B20 B15 H15 121.6 . . ? B14 B15 H15 122.9 . . ? B11 B15 H15 122.7 . . ? Sn1 B15 H15 112.3 . . ? B13 B19 B14 65.48(16) . . ? B13 B19 B20 111.37(18) . . ? B14 B19 B20 59.30(16) . . ? B13 B19 B21 109.59(18) . . ? B14 B19 B21 109.57(18) . . ? B20 B19 B21 60.06(15) . . ? B13 B19 B18 59.76(16) . . ? B14 B19 B18 111.78(18) . . ? B20 B19 B18 107.94(17) . . ? B21 B19 B18 59.79(15) . . ? B13 B19 H19 118.7 . . ? B14 B19 H19 118.7 . . ? B20 B19 H19 121.8 . . ? B21 B19 H19 121.7 . . ? B18 B19 H19 121.6 . . ? B16 B21 B18 107.67(17) . . ? B16 B21 B19 107.64(19) . . ? B18 B21 B19 60.12(15) . . ? B16 B21 B20 59.91(14) . . ? B18 B21 B20 108.12(19) . . ? B19 B21 B20 59.97(15) . . ? B16 B21 B17 60.00(13) . . ? B18 B21 B17 60.10(14) . . ? B19 B21 B17 108.36(18) . . ? B20 B21 B17 108.40(17) . . ? B16 B21 H21 122.1 . . ? B18 B21 H21 121.7 . . ? B19 B21 H21 121.7 . . ? B20 B21 H21 121.6 . . ? B17 B21 H21 121.4 . . ? B19 B13 B18 60.56(16) . . ? B19 B13 B12 106.33(18) . . ? B18 B13 B12 57.80(14) . . ? B19 B13 B14 57.39(15) . . ? B18 B13 B14 106.05(18) . . ? B12 B13 B14 107.78(16) . . ? B19 B13 Sn1 115.79(15) . . ? B18 B13 Sn1 116.22(15) . . ? B12 B13 Sn1 65.58(10) . . ? B14 B13 Sn1 65.30(12) . . ? B19 B13 H13 121.5 . . ? B18 B13 H13 121.3 . . ? B12 B13 H13 122.8 . . ? B14 B13 H13 123.2 . . ? Sn1 B13 H13 112.3 . . ? B20 B14 B19 60.63(16) . . ? B20 B14 B15 57.74(14) . . ? B19 B14 B15 106.21(18) . . ? B20 B14 B13 105.83(19) . . ? B19 B14 B13 57.13(15) . . ? B15 B14 B13 107.54(16) . . ? B20 B14 Sn1 116.07(15) . . ? B19 B14 Sn1 115.56(15) . . ? B15 B14 Sn1 65.47(11) . . ? B13 B14 Sn1 65.29(11) . . ? B20 B14 H14 121.4 . . ? B19 B14 H14 121.7 . . ? B15 B14 H14 122.9 . . ? B13 B14 H14 123.4 . . ? Sn1 B14 H14 112.4 . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 29.17 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.339 _refine_diff_density_min -1.141 _refine_diff_density_rms 0.100