# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Alan Welch' _publ_contact_author_email A.J.WELCH@HW.AC.UK _publ_section_title ; Synthetic, structural and computational studies on adducts of the 4,1,2-SnC2B10 supraicosahedral stannacarborane ; loop_ _publ_author_name 'Alan Welch' 'Peter D. Abram' 'David Ellis' 'Stuart A Macgregor' 'David Mckay' 'Georgina Rosair' data_1 _database_code_depnum_ccdc_archive 'CCDC 751644' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C5 H16 B10 Sn' _chemical_formula_sum 'C5 H16 B10 Sn' _chemical_formula_weight 302.97 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' Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/C loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 11.520(3) _cell_length_b 7.4934(17) _cell_length_c 14.040(3) _cell_angle_alpha 90.00 _cell_angle_beta 92.078(10) _cell_angle_gamma 90.00 _cell_volume 1211.2(5) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9898 _cell_measurement_theta_min 3.082 _cell_measurement_theta_max 27.5825 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.48 _exptl_crystal_size_mid 0.38 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.661 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 584 _exptl_absorpt_coefficient_mu 2.062 _exptl_absorpt_correction_type multi-scans _exptl_absorpt_correction_T_min 0.4377 _exptl_absorpt_correction_T_max 0.6832 _exptl_absorpt_process_details TWINABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 31929 _diffrn_reflns_av_R_equivalents 0.0643 _diffrn_reflns_av_sigmaI/netI 0.0172 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.77 _diffrn_reflns_theta_max 27.53 _reflns_number_total 3577 _reflns_number_gt 3328 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker, 2006)' _computing_cell_refinement 'APEX2 (Bruker, 2006)' _computing_data_reduction 'APEX2 (Bruker, 2006)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL (Bruker, 2004)' _computing_publication_material 'SHELXTL (Bruker, 2004)' _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^)+(0.0522P)^2^+0.3833P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3577 _refine_ls_number_parameters 164 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0276 _refine_ls_R_factor_gt 0.0251 _refine_ls_wR_factor_ref 0.0803 _refine_ls_wR_factor_gt 0.0792 _refine_ls_goodness_of_fit_ref 1.150 _refine_ls_restrained_S_all 1.150 _refine_ls_shift/su_max 0.002 _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 Sn4 Sn 0.897209(15) 1.18349(2) 0.842367(12) 0.01686(8) Uani 1 1 d . . . C1 C 0.7579(2) 1.0300(3) 0.95265(17) 0.0140(5) Uani 1 1 d . . . C2 C 0.6771(2) 1.0703(4) 0.87450(17) 0.0161(5) Uani 1 1 d . . . B3 B 0.8567(3) 0.8934(4) 0.9493(2) 0.0162(6) Uani 1 1 d . . . H3 H 0.909(3) 0.873(4) 1.009(2) 0.019 Uiso 1 1 d . . . B5 B 0.6982(3) 0.8119(4) 0.9213(2) 0.0188(6) Uani 1 1 d . . . H5 H 0.639(3) 0.771(4) 0.979(2) 0.023 Uiso 1 1 d . . . B6 B 0.7105(3) 1.0624(4) 0.7581(2) 0.0183(6) Uani 1 1 d . . . H6 H 0.671(3) 1.172(4) 0.716(2) 0.022 Uiso 1 1 d . . . B7 B 0.9229(3) 0.8537(4) 0.8343(2) 0.0169(6) Uani 1 1 d . . . H7 H 1.016(3) 0.836(3) 0.839(2) 0.020 Uiso 1 1 d . . . B8 B 0.8301(3) 0.6952(4) 0.8820(2) 0.0190(6) Uani 1 1 d . . . H8 H 0.8634 0.5702 0.9172 0.023 Uiso 1 1 calc R . . B9 B 0.6211(3) 0.8931(4) 0.8072(2) 0.0187(6) Uani 1 1 d . . . H9 H 0.5242 0.8881 0.7981 0.022 Uiso 1 1 calc R . . B10 B 0.8473(3) 0.9527(4) 0.7323(2) 0.0186(6) Uani 1 1 d . . . H10 H 0.893(3) 1.009(4) 0.672(2) 0.022 Uiso 1 1 d . . . B11 B 0.6991(3) 0.6936(4) 0.8122(2) 0.0200(6) Uani 1 1 d . . . H11 H 0.6483 0.5663 0.8065 0.024 Uiso 1 1 calc R . . B12 B 0.7115(3) 0.8439(5) 0.7138(2) 0.0211(7) Uani 1 1 d . . . H12 H 0.673(3) 0.823(4) 0.655(3) 0.025 Uiso 1 1 d . . . B13 B 0.8351(3) 0.7214(4) 0.7580(2) 0.0191(6) Uani 1 1 d . . . H13 H 0.8746 0.6164 0.7125 0.023 Uiso 1 1 calc R . . C3 C 0.5857(3) 1.1991(4) 0.9100(2) 0.0217(6) Uani 1 1 d . . . H3A H 0.5140 1.1347 0.9263 0.026 Uiso 1 1 calc R . . H3B H 0.5659 1.2909 0.8614 0.026 Uiso 1 1 calc R . . C4 C 0.6441(3) 1.2837(4) 0.9992(2) 0.0210(6) Uani 1 1 d . . . H4A H 0.6905 1.3895 0.9822 0.025 Uiso 1 1 calc R . . H4B H 0.5857 1.3196 1.0455 0.025 Uiso 1 1 calc R . . C5 C 0.7223(2) 1.1341(4) 1.03967(18) 0.0184(5) Uani 1 1 d . . . H5A H 0.7912 1.1841 1.0744 0.022 Uiso 1 1 calc R . . H5B H 0.6793 1.0571 1.0835 0.022 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 Sn4 0.01494(12) 0.01463(11) 0.02134(12) -0.00116(6) 0.00519(8) -0.00156(6) C1 0.0153(12) 0.0159(12) 0.0109(11) -0.0003(9) 0.0020(9) -0.0031(10) C2 0.0122(11) 0.0231(13) 0.0131(11) 0.0003(10) 0.0021(9) 0.0015(10) B3 0.0174(14) 0.0168(14) 0.0143(13) 0.0020(11) -0.0011(10) 0.0001(11) B5 0.0175(16) 0.0210(16) 0.0182(15) 0.0000(11) 0.0039(11) -0.0048(11) B6 0.0173(14) 0.0270(16) 0.0106(12) 0.0018(12) 0.0019(10) 0.0012(13) B7 0.0153(14) 0.0159(13) 0.0195(15) -0.0045(11) 0.0011(11) -0.0012(11) B8 0.0216(16) 0.0139(14) 0.0218(16) -0.0021(11) 0.0046(12) -0.0010(11) B9 0.0108(13) 0.0277(17) 0.0173(14) -0.0038(12) -0.0002(10) -0.0033(12) B10 0.0177(14) 0.0235(15) 0.0149(13) -0.0022(12) 0.0055(10) -0.0022(13) B11 0.0200(16) 0.0202(16) 0.0200(16) -0.0048(11) 0.0044(12) -0.0062(11) B12 0.0173(15) 0.0322(17) 0.0140(14) -0.0069(12) 0.0023(12) -0.0024(13) B13 0.0168(15) 0.0184(14) 0.0226(16) -0.0075(12) 0.0061(11) -0.0041(12) C3 0.0150(14) 0.0305(16) 0.0198(15) -0.0011(11) 0.0033(11) 0.0056(11) C4 0.0211(14) 0.0221(14) 0.0202(14) -0.0008(11) 0.0050(11) 0.0052(11) C5 0.0191(13) 0.0229(13) 0.0132(12) -0.0038(10) 0.0005(10) 0.0016(11) _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 Sn4 B10 2.375(3) . ? Sn4 B7 2.492(3) . ? Sn4 C1 2.545(2) . ? Sn4 B6 2.582(3) . ? Sn4 B3 2.692(3) . ? Sn4 C2 2.727(3) . ? C1 C2 1.445(3) . ? C1 C5 1.519(3) . ? C1 B3 1.533(4) . ? C1 B5 1.821(4) . ? C2 C3 1.526(3) . ? C2 B6 1.694(4) . ? C2 B9 1.740(4) . ? C2 B5 2.056(4) . ? B3 B8 1.780(4) . ? B3 B7 1.834(4) . ? B3 B5 1.952(5) . ? B3 H3 1.02(3) . ? B5 B11 1.769(4) . ? B5 B8 1.854(5) . ? B5 B9 1.903(5) . ? B5 H5 1.12(3) . ? B6 B12 1.751(5) . ? B6 B9 1.788(4) . ? B6 B10 1.826(4) . ? B6 H6 1.10(3) . ? B7 B8 1.748(4) . ? B7 B13 1.754(4) . ? B7 B10 1.808(4) . ? B7 H7 1.08(4) . ? B8 B13 1.755(5) . ? B8 B11 1.770(5) . ? B8 H8 1.1200 . ? B9 B12 1.743(4) . ? B9 B11 1.744(5) . ? B9 H9 1.1200 . ? B10 B12 1.775(5) . ? B10 B13 1.777(5) . ? B10 H10 1.10(3) . ? B11 B13 1.779(5) . ? B11 B12 1.792(5) . ? B11 H11 1.1200 . ? B12 B13 1.786(5) . ? B12 H12 0.93(4) . ? B13 H13 1.1200 . ? C3 C4 1.536(4) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C5 1.534(4) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? 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 Sn4 B7 43.54(10) . . ? B10 Sn4 C1 85.62(9) . . ? B7 Sn4 C1 70.00(9) . . ? B10 Sn4 B6 42.96(10) . . ? B7 Sn4 B6 74.29(10) . . ? C1 Sn4 B6 65.59(8) . . ? B10 Sn4 B3 74.47(10) . . ? B7 Sn4 B3 41.21(10) . . ? C1 Sn4 B3 33.90(9) . . ? B6 Sn4 B3 79.25(10) . . ? B10 Sn4 C2 71.14(9) . . ? B7 Sn4 C2 79.15(9) . . ? C1 Sn4 C2 31.57(8) . . ? B6 Sn4 C2 37.09(8) . . ? B3 Sn4 C2 58.37(9) . . ? C2 C1 C5 108.6(2) . . ? C2 C1 B3 125.1(2) . . ? C5 C1 B3 126.2(2) . . ? C2 C1 B5 77.11(19) . . ? C5 C1 B5 123.1(2) . . ? B3 C1 B5 70.59(18) . . ? C2 C1 Sn4 81.18(14) . . ? C5 C1 Sn4 116.83(17) . . ? B3 C1 Sn4 78.31(15) . . ? B5 C1 Sn4 119.96(14) . . ? C1 C2 C3 108.5(2) . . ? C1 C2 B6 124.3(2) . . ? C3 C2 B6 121.4(2) . . ? C1 C2 B9 117.9(2) . . ? C3 C2 B9 114.5(2) . . ? B6 C2 B9 62.74(17) . . ? C1 C2 B5 59.66(17) . . ? C3 C2 B5 124.5(2) . . ? B6 C2 B5 104.31(19) . . ? B9 C2 B5 59.48(16) . . ? C1 C2 Sn4 67.26(13) . . ? C3 C2 Sn4 120.94(18) . . ? B6 C2 Sn4 66.80(13) . . ? B9 C2 Sn4 118.42(15) . . ? B5 C2 Sn4 104.22(14) . . ? C1 B3 B8 117.3(2) . . ? C1 B3 B7 117.9(2) . . ? B8 B3 B7 57.81(17) . . ? C1 B3 B5 61.61(17) . . ? B8 B3 B5 59.36(17) . . ? B7 B3 B5 100.8(2) . . ? C1 B3 Sn4 67.80(14) . . ? B8 B3 Sn4 114.06(17) . . ? B7 B3 Sn4 63.52(13) . . ? B5 B3 Sn4 108.67(15) . . ? C1 B3 H3 119.3(18) . . ? B8 B3 H3 113.3(19) . . ? B7 B3 H3 116.3(18) . . ? B5 B3 H3 129.6(18) . . ? Sn4 B3 H3 117.8(19) . . ? B11 B5 C1 130.2(2) . . ? B11 B5 B8 58.41(18) . . ? C1 B5 B8 100.9(2) . . ? B11 B5 B9 56.55(18) . . ? C1 B5 B9 94.42(18) . . ? B8 B5 B9 105.2(2) . . ? B11 B5 B3 107.2(2) . . ? C1 B5 B3 47.80(14) . . ? B8 B5 B3 55.71(16) . . ? B9 B5 B3 118.3(2) . . ? B11 B5 C2 101.50(19) . . ? C1 B5 C2 43.23(12) . . ? B8 B5 C2 115.96(19) . . ? B9 B5 C2 51.96(14) . . ? B3 B5 C2 82.46(16) . . ? B11 B5 H5 121.0(18) . . ? C1 B5 H5 107.5(17) . . ? B8 B5 H5 127.8(18) . . ? B9 B5 H5 114.9(18) . . ? B3 B5 H5 121.7(17) . . ? C2 B5 H5 114.8(17) . . ? C2 B6 B12 112.3(2) . . ? C2 B6 B9 59.88(16) . . ? B12 B6 B9 59.00(18) . . ? C2 B6 B10 115.8(2) . . ? B12 B6 B10 59.47(18) . . ? B9 B6 B10 105.7(2) . . ? C2 B6 Sn4 76.12(14) . . ? B12 B6 Sn4 118.35(19) . . ? B9 B6 Sn4 123.66(17) . . ? B10 B6 Sn4 62.47(13) . . ? C2 B6 H6 112.5(18) . . ? B12 B6 H6 121.1(17) . . ? B9 B6 H6 120.0(19) . . ? B10 B6 H6 125.3(19) . . ? Sn4 B6 H6 107.9(18) . . ? B8 B7 B13 60.17(18) . . ? B8 B7 B10 107.4(2) . . ? B13 B7 B10 59.83(19) . . ? B8 B7 B3 59.56(17) . . ? B13 B7 B3 112.3(2) . . ? B10 B7 B3 115.3(2) . . ? B8 B7 Sn4 125.54(18) . . ? B13 B7 Sn4 121.42(19) . . ? B10 B7 Sn4 64.80(14) . . ? B3 B7 Sn4 75.27(14) . . ? B8 B7 H7 120.9(15) . . ? B13 B7 H7 120.8(16) . . ? B10 B7 H7 123.0(17) . . ? B3 B7 H7 114.5(18) . . ? Sn4 B7 H7 104.0(14) . . ? B7 B8 B13 60.10(17) . . ? B7 B8 B11 108.3(2) . . ? B13 B8 B11 60.62(18) . . ? B7 B8 B3 62.63(17) . . ? B13 B8 B3 114.9(2) . . ? B11 B8 B3 115.2(2) . . ? B7 B8 B5 108.2(2) . . ? B13 B8 B5 107.4(2) . . ? B11 B8 B5 58.40(18) . . ? B3 B8 B5 64.93(17) . . ? B7 B8 H8 122.2 . . ? B13 B8 H8 120.5 . . ? B11 B8 H8 120.7 . . ? B3 B8 H8 114.5 . . ? B5 B8 H8 122.3 . . ? C2 B9 B12 110.5(2) . . ? C2 B9 B11 116.9(2) . . ? B12 B9 B11 61.87(19) . . ? C2 B9 B6 57.38(15) . . ? B12 B9 B6 59.45(18) . . ? B11 B9 B6 108.7(2) . . ? C2 B9 B5 68.56(16) . . ? B12 B9 B5 107.0(2) . . ? B11 B9 B5 57.86(17) . . ? B6 B9 B5 107.1(2) . . ? C2 B9 H9 115.8 . . ? B12 B9 H9 121.9 . . ? B11 B9 H9 119.1 . . ? B6 B9 H9 124.4 . . ? B5 B9 H9 121.2 . . ? B12 B10 B13 60.37(18) . . ? B12 B10 B7 108.9(2) . . ? B13 B10 B7 58.58(18) . . ? B12 B10 B6 58.18(18) . . ? B13 B10 B6 108.9(2) . . ? B7 B10 B6 115.0(2) . . ? B12 B10 Sn4 128.37(18) . . ? B13 B10 Sn4 126.67(19) . . ? B7 B10 Sn4 71.66(14) . . ? B6 B10 Sn4 74.57(14) . . ? B12 B10 H10 120.2(16) . . ? B13 B10 H10 125.2(16) . . ? B7 B10 H10 122.9(16) . . ? B6 B10 H10 114.6(16) . . ? Sn4 B10 H10 96.5(16) . . ? B9 B11 B5 65.60(18) . . ? B9 B11 B8 116.4(2) . . ? B5 B11 B8 63.19(19) . . ? B9 B11 B13 110.0(2) . . ? B5 B11 B13 110.2(2) . . ? B8 B11 B13 59.29(19) . . ? B9 B11 B12 59.05(17) . . ? B5 B11 B12 110.8(2) . . ? B8 B11 B12 109.4(2) . . ? B13 B11 B12 60.01(19) . . ? B9 B11 H11 117.4 . . ? B5 B11 H11 118.0 . . ? B8 B11 H11 118.6 . . ? B13 B11 H11 122.3 . . ? B12 B11 H11 122.4 . . ? B9 B12 B6 61.55(17) . . ? B9 B12 B10 109.9(2) . . ? B6 B12 B10 62.35(18) . . ? B9 B12 B13 109.7(2) . . ? B6 B12 B13 111.9(2) . . ? B10 B12 B13 59.88(19) . . ? B9 B12 B11 59.08(18) . . ? B6 B12 B11 108.2(2) . . ? B10 B12 B11 105.7(2) . . ? B13 B12 B11 59.63(19) . . ? B9 B12 H12 115(2) . . ? B6 B12 H12 117.4(17) . . ? B10 B12 H12 127(2) . . ? B13 B12 H12 125(2) . . ? B11 B12 H12 121.5(19) . . ? B7 B13 B8 59.73(18) . . ? B7 B13 B10 61.60(18) . . ? B8 B13 B10 108.4(2) . . ? B7 B13 B11 107.6(2) . . ? B8 B13 B11 60.08(19) . . ? B10 B13 B11 106.2(2) . . ? B7 B13 B12 110.9(2) . . ? B8 B13 B12 110.3(2) . . ? B10 B13 B12 59.75(18) . . ? B11 B13 B12 60.36(19) . . ? B7 B13 H13 120.6 . . ? B8 B13 H13 121.0 . . ? B10 B13 H13 122.2 . . ? B11 B13 H13 122.9 . . ? B12 B13 H13 119.9 . . ? C2 C3 C4 103.9(2) . . ? C2 C3 H3A 111.0 . . ? C4 C3 H3A 111.0 . . ? C2 C3 H3B 111.0 . . ? C4 C3 H3B 111.0 . . ? H3A C3 H3B 109.0 . . ? C5 C4 C3 103.6(2) . . ? C5 C4 H4A 111.0 . . ? C3 C4 H4A 111.0 . . ? C5 C4 H4B 111.0 . . ? C3 C4 H4B 111.0 . . ? H4A C4 H4B 109.0 . . ? C1 C5 C4 104.4(2) . . ? C1 C5 H5A 110.9 . . ? C4 C5 H5A 110.9 . . ? C1 C5 H5B 110.9 . . ? C4 C5 H5B 110.9 . . ? H5A C5 H5B 108.9 . . ? 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag B10 Sn4 C1 C2 -60.35(16) . . . . ? B7 Sn4 C1 C2 -102.12(16) . . . . ? B6 Sn4 C1 C2 -20.81(15) . . . . ? B3 Sn4 C1 C2 -128.8(2) . . . . ? B10 Sn4 C1 C5 -166.8(2) . . . . ? B7 Sn4 C1 C5 151.5(2) . . . . ? B6 Sn4 C1 C5 -127.2(2) . . . . ? B3 Sn4 C1 C5 124.8(3) . . . . ? C2 Sn4 C1 C5 -106.4(2) . . . . ? B10 Sn4 C1 B3 68.43(16) . . . . ? B7 Sn4 C1 B3 26.66(15) . . . . ? B6 Sn4 C1 B3 107.96(17) . . . . ? C2 Sn4 C1 B3 128.8(2) . . . . ? B10 Sn4 C1 B5 9.16(19) . . . . ? B7 Sn4 C1 B5 -32.61(18) . . . . ? B6 Sn4 C1 B5 48.70(18) . . . . ? B3 Sn4 C1 B5 -59.3(2) . . . . ? C2 Sn4 C1 B5 69.5(2) . . . . ? C5 C1 C2 C3 -1.1(3) . . . . ? B3 C1 C2 C3 174.5(2) . . . . ? B5 C1 C2 C3 119.8(2) . . . . ? Sn4 C1 C2 C3 -116.59(19) . . . . ? C5 C1 C2 B6 152.1(2) . . . . ? B3 C1 C2 B6 -32.3(4) . . . . ? B5 C1 C2 B6 -87.0(3) . . . . ? Sn4 C1 C2 B6 36.6(2) . . . . ? C5 C1 C2 B9 -133.3(2) . . . . ? B3 C1 C2 B9 42.3(3) . . . . ? B5 C1 C2 B9 -12.4(2) . . . . ? Sn4 C1 C2 B9 111.21(19) . . . . ? C5 C1 C2 B5 -120.9(2) . . . . ? B3 C1 C2 B5 54.7(2) . . . . ? Sn4 C1 C2 B5 123.64(13) . . . . ? C5 C1 C2 Sn4 115.45(19) . . . . ? B3 C1 C2 Sn4 -68.9(2) . . . . ? B5 C1 C2 Sn4 -123.64(13) . . . . ? B10 Sn4 C2 C1 113.70(17) . . . . ? B7 Sn4 C2 C1 69.30(16) . . . . ? B6 Sn4 C2 C1 147.6(2) . . . . ? B3 Sn4 C2 C1 30.71(14) . . . . ? B10 Sn4 C2 C3 -147.7(2) . . . . ? B7 Sn4 C2 C3 167.9(2) . . . . ? C1 Sn4 C2 C3 98.6(2) . . . . ? B6 Sn4 C2 C3 -113.9(3) . . . . ? B3 Sn4 C2 C3 129.3(2) . . . . ? B10 Sn4 C2 B6 -33.85(15) . . . . ? B7 Sn4 C2 B6 -78.25(16) . . . . ? C1 Sn4 C2 B6 -147.6(2) . . . . ? B3 Sn4 C2 B6 -116.84(17) . . . . ? B10 Sn4 C2 B9 3.16(18) . . . . ? B7 Sn4 C2 B9 -41.24(18) . . . . ? C1 Sn4 C2 B9 -110.5(2) . . . . ? B6 Sn4 C2 B9 37.00(18) . . . . ? B3 Sn4 C2 B9 -79.84(19) . . . . ? B10 Sn4 C2 B5 65.86(14) . . . . ? B7 Sn4 C2 B5 21.46(14) . . . . ? C1 Sn4 C2 B5 -47.84(16) . . . . ? B6 Sn4 C2 B5 99.71(19) . . . . ? B3 Sn4 C2 B5 -17.13(13) . . . . ? C2 C1 B3 B8 -36.2(4) . . . . ? C5 C1 B3 B8 138.6(3) . . . . ? B5 C1 B3 B8 21.3(2) . . . . ? Sn4 C1 B3 B8 -106.5(2) . . . . ? C2 C1 B3 B7 29.9(4) . . . . ? C5 C1 B3 B7 -155.2(2) . . . . ? B5 C1 B3 B7 87.4(2) . . . . ? Sn4 C1 B3 B7 -40.4(2) . . . . ? C2 C1 B3 B5 -57.5(3) . . . . ? C5 C1 B3 B5 117.3(3) . . . . ? Sn4 C1 B3 B5 -127.86(14) . . . . ? C2 C1 B3 Sn4 70.3(2) . . . . ? C5 C1 B3 Sn4 -114.8(3) . . . . ? B5 C1 B3 Sn4 127.86(14) . . . . ? B10 Sn4 B3 C1 -105.76(16) . . . . ? B7 Sn4 B3 C1 -140.2(2) . . . . ? B6 Sn4 B3 C1 -61.85(15) . . . . ? C2 Sn4 B3 C1 -28.64(13) . . . . ? B10 Sn4 B3 B8 5.40(19) . . . . ? B7 Sn4 B3 B8 -29.05(18) . . . . ? C1 Sn4 B3 B8 111.2(2) . . . . ? B6 Sn4 B3 B8 49.32(19) . . . . ? C2 Sn4 B3 B8 82.53(19) . . . . ? B10 Sn4 B3 B7 34.45(15) . . . . ? C1 Sn4 B3 B7 140.2(2) . . . . ? B6 Sn4 B3 B7 78.37(15) . . . . ? C2 Sn4 B3 B7 111.58(16) . . . . ? B10 Sn4 B3 B5 -58.61(16) . . . . ? B7 Sn4 B3 B5 -93.1(2) . . . . ? C1 Sn4 B3 B5 47.16(16) . . . . ? B6 Sn4 B3 B5 -14.69(15) . . . . ? C2 Sn4 B3 B5 18.51(14) . . . . ? C2 C1 B5 B11 58.9(3) . . . . ? C5 C1 B5 B11 162.8(3) . . . . ? B3 C1 B5 B11 -76.0(3) . . . . ? Sn4 C1 B5 B11 -12.8(4) . . . . ? C2 C1 B5 B8 116.5(2) . . . . ? C5 C1 B5 B8 -139.5(2) . . . . ? B3 C1 B5 B8 -18.4(2) . . . . ? Sn4 C1 B5 B8 44.8(2) . . . . ? C2 C1 B5 B9 10.04(18) . . . . ? C5 C1 B5 B9 114.0(2) . . . . ? B3 C1 B5 B9 -124.9(2) . . . . ? Sn4 C1 B5 B9 -61.7(2) . . . . ? C2 C1 B5 B3 134.9(2) . . . . ? C5 C1 B5 B3 -121.1(3) . . . . ? Sn4 C1 B5 B3 63.18(17) . . . . ? C5 C1 B5 C2 103.9(3) . . . . ? B3 C1 B5 C2 -134.9(2) . . . . ? Sn4 C1 B5 C2 -71.73(17) . . . . ? C1 B3 B5 B11 129.1(2) . . . . ? B8 B3 B5 B11 -28.9(2) . . . . ? B7 B3 B5 B11 13.0(2) . . . . ? Sn4 B3 B5 B11 78.6(2) . . . . ? B8 B3 B5 C1 -158.0(2) . . . . ? B7 B3 B5 C1 -116.0(2) . . . . ? Sn4 B3 B5 C1 -50.50(14) . . . . ? C1 B3 B5 B8 158.0(2) . . . . ? B7 B3 B5 B8 41.95(19) . . . . ? Sn4 B3 B5 B8 107.46(18) . . . . ? C1 B3 B5 B9 68.3(2) . . . . ? B8 B3 B5 B9 -89.7(2) . . . . ? B7 B3 B5 B9 -47.7(3) . . . . ? Sn4 B3 B5 B9 17.8(3) . . . . ? C1 B3 B5 C2 29.29(14) . . . . ? B8 B3 B5 C2 -128.66(19) . . . . ? B7 B3 B5 C2 -86.72(18) . . . . ? Sn4 B3 B5 C2 -21.21(15) . . . . ? C1 C2 B5 B11 -138.1(2) . . . . ? C3 C2 B5 B11 129.4(3) . . . . ? B6 C2 B5 B11 -16.5(3) . . . . ? B9 C2 B5 B11 29.14(19) . . . . ? Sn4 C2 B5 B11 -85.73(19) . . . . ? C3 C2 B5 C1 -92.5(3) . . . . ? B6 C2 B5 C1 121.6(2) . . . . ? B9 C2 B5 C1 167.2(2) . . . . ? Sn4 C2 B5 C1 52.38(14) . . . . ? C1 C2 B5 B8 -77.8(2) . . . . ? C3 C2 B5 B8 -170.3(2) . . . . ? B6 C2 B5 B8 43.8(3) . . . . ? B9 C2 B5 B8 89.4(2) . . . . ? Sn4 C2 B5 B8 -25.4(2) . . . . ? C1 C2 B5 B9 -167.2(2) . . . . ? C3 C2 B5 B9 100.3(3) . . . . ? B6 C2 B5 B9 -45.65(19) . . . . ? Sn4 C2 B5 B9 -114.86(16) . . . . ? C1 C2 B5 B3 -31.96(16) . . . . ? C3 C2 B5 B3 -124.4(2) . . . . ? B6 C2 B5 B3 89.64(19) . . . . ? B9 C2 B5 B3 135.3(2) . . . . ? Sn4 C2 B5 B3 20.42(15) . . . . ? C1 C2 B6 B12 78.5(3) . . . . ? C3 C2 B6 B12 -131.5(3) . . . . ? B9 C2 B6 B12 -28.2(2) . . . . ? B5 C2 B6 B12 15.7(3) . . . . ? Sn4 C2 B6 B12 115.3(2) . . . . ? C1 C2 B6 B9 106.7(3) . . . . ? C3 C2 B6 B9 -103.4(3) . . . . ? B5 C2 B6 B9 43.86(18) . . . . ? Sn4 C2 B6 B9 143.45(16) . . . . ? C1 C2 B6 B10 12.8(4) . . . . ? C3 C2 B6 B10 162.8(2) . . . . ? B9 C2 B6 B10 -93.8(2) . . . . ? B5 C2 B6 B10 -50.0(3) . . . . ? Sn4 C2 B6 B10 49.61(19) . . . . ? C1 C2 B6 Sn4 -36.8(2) . . . . ? C3 C2 B6 Sn4 113.2(2) . . . . ? B9 C2 B6 Sn4 -143.45(16) . . . . ? B5 C2 B6 Sn4 -99.59(15) . . . . ? B10 Sn4 B6 C2 129.3(2) . . . . ? B7 Sn4 B6 C2 92.74(15) . . . . ? C1 Sn4 B6 C2 17.97(13) . . . . ? B3 Sn4 B6 C2 50.65(14) . . . . ? B10 Sn4 B6 B12 21.21(18) . . . . ? B7 Sn4 B6 B12 -15.38(18) . . . . ? C1 Sn4 B6 B12 -90.2(2) . . . . ? B3 Sn4 B6 B12 -57.47(19) . . . . ? C2 Sn4 B6 B12 -108.1(2) . . . . ? B10 Sn4 B6 B9 91.1(2) . . . . ? B7 Sn4 B6 B9 54.5(2) . . . . ? C1 Sn4 B6 B9 -20.27(19) . . . . ? B3 Sn4 B6 B9 12.4(2) . . . . ? C2 Sn4 B6 B9 -38.23(18) . . . . ? B7 Sn4 B6 B10 -36.59(14) . . . . ? C1 Sn4 B6 B10 -111.37(15) . . . . ? B3 Sn4 B6 B10 -78.69(14) . . . . ? C2 Sn4 B6 B10 -129.3(2) . . . . ? C1 B3 B7 B8 -106.3(3) . . . . ? B5 B3 B7 B8 -42.81(19) . . . . ? Sn4 B3 B7 B8 -148.41(18) . . . . ? C1 B3 B7 B13 -76.2(3) . . . . ? B8 B3 B7 B13 30.1(2) . . . . ? B5 B3 B7 B13 -12.7(3) . . . . ? Sn4 B3 B7 B13 -118.3(2) . . . . ? C1 B3 B7 B10 -10.2(3) . . . . ? B8 B3 B7 B10 96.1(3) . . . . ? B5 B3 B7 B10 53.2(3) . . . . ? Sn4 B3 B7 B10 -52.35(18) . . . . ? C1 B3 B7 Sn4 42.1(2) . . . . ? B8 B3 B7 Sn4 148.41(18) . . . . ? B5 B3 B7 Sn4 105.59(15) . . . . ? B10 Sn4 B7 B8 -94.0(3) . . . . ? C1 Sn4 B7 B8 11.4(2) . . . . ? B6 Sn4 B7 B8 -57.8(2) . . . . ? B3 Sn4 B7 B8 33.7(2) . . . . ? C2 Sn4 B7 B8 -20.0(2) . . . . ? B10 Sn4 B7 B13 -20.23(18) . . . . ? C1 Sn4 B7 B13 85.1(2) . . . . ? B6 Sn4 B7 B13 15.9(2) . . . . ? B3 Sn4 B7 B13 107.5(3) . . . . ? C2 Sn4 B7 B13 53.7(2) . . . . ? C1 Sn4 B7 B10 105.38(15) . . . . ? B6 Sn4 B7 B10 36.14(14) . . . . ? B3 Sn4 B7 B10 127.7(2) . . . . ? C2 Sn4 B7 B10 73.97(14) . . . . ? B10 Sn4 B7 B3 -127.7(2) . . . . ? C1 Sn4 B7 B3 -22.32(13) . . . . ? B6 Sn4 B7 B3 -91.55(15) . . . . ? C2 Sn4 B7 B3 -53.73(14) . . . . ? B10 B7 B8 B13 38.1(2) . . . . ? B3 B7 B8 B13 147.7(2) . . . . ? Sn4 B7 B8 B13 109.2(2) . . . . ? B13 B7 B8 B11 -38.2(2) . . . . ? B10 B7 B8 B11 0.0(3) . . . . ? B3 B7 B8 B11 109.5(2) . . . . ? Sn4 B7 B8 B11 71.0(3) . . . . ? B13 B7 B8 B3 -147.7(2) . . . . ? B10 B7 B8 B3 -109.6(2) . . . . ? Sn4 B7 B8 B3 -38.5(2) . . . . ? B13 B7 B8 B5 -100.0(2) . . . . ? B10 B7 B8 B5 -61.9(3) . . . . ? B3 B7 B8 B5 47.7(2) . . . . ? Sn4 B7 B8 B5 9.2(3) . . . . ? C1 B3 B8 B7 107.3(3) . . . . ? B5 B3 B8 B7 129.1(2) . . . . ? Sn4 B3 B8 B7 30.90(18) . . . . ? C1 B3 B8 B13 76.6(3) . . . . ? B7 B3 B8 B13 -30.7(2) . . . . ? B5 B3 B8 B13 98.4(3) . . . . ? Sn4 B3 B8 B13 0.2(3) . . . . ? C1 B3 B8 B11 8.9(3) . . . . ? B7 B3 B8 B11 -98.4(3) . . . . ? B5 B3 B8 B11 30.7(2) . . . . ? Sn4 B3 B8 B11 -67.5(3) . . . . ? C1 B3 B8 B5 -21.8(2) . . . . ? B7 B3 B8 B5 -129.1(2) . . . . ? Sn4 B3 B8 B5 -98.23(18) . . . . ? B11 B5 B8 B7 100.7(2) . . . . ? C1 B5 B8 B7 -30.0(3) . . . . ? B9 B5 B8 B7 67.6(3) . . . . ? B3 B5 B8 B7 -46.5(2) . . . . ? C2 B5 B8 B7 12.9(3) . . . . ? B11 B5 B8 B13 37.2(2) . . . . ? C1 B5 B8 B13 -93.5(2) . . . . ? B9 B5 B8 B13 4.2(3) . . . . ? B3 B5 B8 B13 -110.0(2) . . . . ? C2 B5 B8 B13 -50.5(3) . . . . ? C1 B5 B8 B11 -130.7(2) . . . . ? B9 B5 B8 B11 -33.05(19) . . . . ? B3 B5 B8 B11 -147.2(2) . . . . ? C2 B5 B8 B11 -87.8(2) . . . . ? B11 B5 B8 B3 147.2(2) . . . . ? C1 B5 B8 B3 16.45(17) . . . . ? B9 B5 B8 B3 114.1(2) . . . . ? C2 B5 B8 B3 59.4(2) . . . . ? C1 C2 B9 B12 -88.4(3) . . . . ? C3 C2 B9 B12 142.1(2) . . . . ? B6 C2 B9 B12 27.9(2) . . . . ? B5 C2 B9 B12 -100.9(2) . . . . ? Sn4 C2 B9 B12 -10.6(3) . . . . ? C1 C2 B9 B11 -20.4(3) . . . . ? C3 C2 B9 B11 -149.9(2) . . . . ? B6 C2 B9 B11 95.9(2) . . . . ? B5 C2 B9 B11 -32.9(2) . . . . ? Sn4 C2 B9 B11 57.4(3) . . . . ? C1 C2 B9 B6 -116.3(2) . . . . ? C3 C2 B9 B6 114.2(2) . . . . ? B5 C2 B9 B6 -128.8(2) . . . . ? Sn4 C2 B9 B6 -38.49(17) . . . . ? C1 C2 B9 B5 12.5(2) . . . . ? C3 C2 B9 B5 -117.0(2) . . . . ? B6 C2 B9 B5 128.8(2) . . . . ? Sn4 C2 B9 B5 90.30(17) . . . . ? B12 B6 B9 C2 149.4(2) . . . . ? B10 B6 B9 C2 111.0(2) . . . . ? Sn4 B6 B9 C2 43.99(18) . . . . ? C2 B6 B9 B12 -149.4(2) . . . . ? B10 B6 B9 B12 -38.3(2) . . . . ? Sn4 B6 B9 B12 -105.4(2) . . . . ? C2 B6 B9 B11 -110.5(2) . . . . ? B12 B6 B9 B11 38.9(2) . . . . ? B10 B6 B9 B11 0.6(3) . . . . ? Sn4 B6 B9 B11 -66.5(3) . . . . ? C2 B6 B9 B5 -49.38(19) . . . . ? B12 B6 B9 B5 100.0(2) . . . . ? B10 B6 B9 B5 61.7(2) . . . . ? Sn4 B6 B9 B5 -5.4(3) . . . . ? B11 B5 B9 C2 -145.1(2) . . . . ? C1 B5 B9 C2 -8.72(15) . . . . ? B8 B5 B9 C2 -111.3(2) . . . . ? B3 B5 B9 C2 -52.4(2) . . . . ? B11 B5 B9 B12 -39.3(2) . . . . ? C1 B5 B9 B12 97.1(2) . . . . ? B8 B5 B9 B12 -5.4(3) . . . . ? B3 B5 B9 B12 53.5(3) . . . . ? C2 B5 B9 B12 105.9(2) . . . . ? C1 B5 B9 B11 136.4(2) . . . . ? B8 B5 B9 B11 33.83(19) . . . . ? B3 B5 B9 B11 92.7(3) . . . . ? C2 B5 B9 B11 145.1(2) . . . . ? B11 B5 B9 B6 -101.7(2) . . . . ? C1 B5 B9 B6 34.7(2) . . . . ? B8 B5 B9 B6 -67.9(2) . . . . ? B3 B5 B9 B6 -9.0(3) . . . . ? C2 B5 B9 B6 43.38(18) . . . . ? B8 B7 B10 B12 -3.6(3) . . . . ? B13 B7 B10 B12 34.7(2) . . . . ? B3 B7 B10 B12 -67.5(3) . . . . ? Sn4 B7 B10 B12 -125.3(2) . . . . ? B8 B7 B10 B13 -38.30(19) . . . . ? B3 B7 B10 B13 -102.2(2) . . . . ? Sn4 B7 B10 B13 -160.04(17) . . . . ? B8 B7 B10 B6 59.4(3) . . . . ? B13 B7 B10 B6 97.7(2) . . . . ? B3 B7 B10 B6 -4.6(3) . . . . ? Sn4 B7 B10 B6 -62.37(19) . . . . ? B8 B7 B10 Sn4 121.73(18) . . . . ? B13 B7 B10 Sn4 160.04(17) . . . . ? B3 B7 B10 Sn4 57.80(19) . . . . ? C2 B6 B10 B12 101.8(3) . . . . ? B9 B6 B10 B12 38.1(2) . . . . ? Sn4 B6 B10 B12 158.30(18) . . . . ? C2 B6 B10 B13 67.6(3) . . . . ? B12 B6 B10 B13 -34.2(2) . . . . ? B9 B6 B10 B13 3.9(3) . . . . ? Sn4 B6 B10 B13 124.1(2) . . . . ? C2 B6 B10 B7 4.2(3) . . . . ? B12 B6 B10 B7 -97.6(3) . . . . ? B9 B6 B10 B7 -59.4(3) . . . . ? Sn4 B6 B10 B7 60.74(19) . . . . ? C2 B6 B10 Sn4 -56.5(2) . . . . ? B12 B6 B10 Sn4 -158.30(18) . . . . ? B9 B6 B10 Sn4 -120.18(17) . . . . ? B7 Sn4 B10 B12 100.0(3) . . . . ? C1 Sn4 B10 B12 34.6(2) . . . . ? B6 Sn4 B10 B12 -23.6(2) . . . . ? B3 Sn4 B10 B12 67.2(2) . . . . ? C2 Sn4 B10 B12 5.9(2) . . . . ? B7 Sn4 B10 B13 21.30(19) . . . . ? C1 Sn4 B10 B13 -44.0(2) . . . . ? B6 Sn4 B10 B13 -102.3(3) . . . . ? B3 Sn4 B10 B13 -11.5(2) . . . . ? C2 Sn4 B10 B13 -72.8(2) . . . . ? C1 Sn4 B10 B7 -65.32(14) . . . . ? B6 Sn4 B10 B7 -123.59(19) . . . . ? B3 Sn4 B10 B7 -32.76(14) . . . . ? C2 Sn4 B10 B7 -94.06(14) . . . . ? B7 Sn4 B10 B6 123.59(19) . . . . ? C1 Sn4 B10 B6 58.26(13) . . . . ? B3 Sn4 B10 B6 90.83(14) . . . . ? C2 Sn4 B10 B6 29.53(12) . . . . ? C2 B9 B11 B5 36.6(2) . . . . ? B12 B9 B11 B5 136.7(2) . . . . ? B6 B9 B11 B5 98.8(2) . . . . ? C2 B9 B11 B8 -2.3(3) . . . . ? B12 B9 B11 B8 97.8(3) . . . . ? B6 B9 B11 B8 59.9(3) . . . . ? B5 B9 B11 B8 -38.9(2) . . . . ? C2 B9 B11 B13 -67.1(3) . . . . ? B12 B9 B11 B13 33.0(2) . . . . ? B6 B9 B11 B13 -4.9(3) . . . . ? B5 B9 B11 B13 -103.7(3) . . . . ? C2 B9 B11 B12 -100.0(2) . . . . ? B6 B9 B11 B12 -37.8(2) . . . . ? B5 B9 B11 B12 -136.7(2) . . . . ? C1 B5 B11 B9 -64.1(3) . . . . ? B8 B5 B11 B9 -140.9(2) . . . . ? B3 B5 B11 B9 -112.9(2) . . . . ? C2 B5 B11 B9 -27.36(18) . . . . ? C1 B5 B11 B8 76.8(3) . . . . ? B9 B5 B11 B8 140.9(2) . . . . ? B3 B5 B11 B8 27.96(19) . . . . ? C2 B5 B11 B8 113.5(2) . . . . ? C1 B5 B11 B13 39.4(4) . . . . ? B8 B5 B11 B13 -37.3(2) . . . . ? B9 B5 B11 B13 103.6(2) . . . . ? B3 B5 B11 B13 -9.4(3) . . . . ? C2 B5 B11 B13 76.2(3) . . . . ? C1 B5 B11 B12 -25.1(4) . . . . ? B8 B5 B11 B12 -101.9(3) . . . . ? B9 B5 B11 B12 39.0(2) . . . . ? B3 B5 B11 B12 -73.9(3) . . . . ? C2 B5 B11 B12 11.7(3) . . . . ? B7 B8 B11 B9 -60.7(3) . . . . ? B13 B8 B11 B9 -98.6(2) . . . . ? B3 B8 B11 B9 7.0(3) . . . . ? B5 B8 B11 B9 39.9(2) . . . . ? B7 B8 B11 B5 -100.6(2) . . . . ? B13 B8 B11 B5 -138.5(2) . . . . ? B3 B8 B11 B5 -32.9(2) . . . . ? B7 B8 B11 B13 37.9(2) . . . . ? B3 B8 B11 B13 105.7(2) . . . . ? B5 B8 B11 B13 138.5(2) . . . . ? B7 B8 B11 B12 3.6(3) . . . . ? B13 B8 B11 B12 -34.4(2) . . . . ? B3 B8 B11 B12 71.3(3) . . . . ? B5 B8 B11 B12 104.2(2) . . . . ? C2 B9 B12 B6 -27.3(2) . . . . ? B11 B9 B12 B6 -137.6(2) . . . . ? B5 B9 B12 B6 -100.2(2) . . . . ? C2 B9 B12 B10 13.5(3) . . . . ? B11 B9 B12 B10 -96.8(3) . . . . ? B6 B9 B12 B10 40.8(2) . . . . ? B5 B9 B12 B10 -59.4(3) . . . . ? C2 B9 B12 B13 77.6(3) . . . . ? B11 B9 B12 B13 -32.7(2) . . . . ? B6 B9 B12 B13 104.8(2) . . . . ? B5 B9 B12 B13 4.7(3) . . . . ? C2 B9 B12 B11 110.3(2) . . . . ? B6 B9 B12 B11 137.6(2) . . . . ? B5 B9 B12 B11 37.4(2) . . . . ? C2 B6 B12 B9 28.4(2) . . . . ? B10 B6 B12 B9 136.1(2) . . . . ? Sn4 B6 B12 B9 114.2(2) . . . . ? C2 B6 B12 B10 -107.7(2) . . . . ? B9 B6 B12 B10 -136.1(2) . . . . ? Sn4 B6 B12 B10 -21.87(18) . . . . ? C2 B6 B12 B13 -72.9(3) . . . . ? B9 B6 B12 B13 -101.3(2) . . . . ? B10 B6 B12 B13 34.8(2) . . . . ? Sn4 B6 B12 B13 12.9(3) . . . . ? C2 B6 B12 B11 -9.1(3) . . . . ? B9 B6 B12 B11 -37.5(2) . . . . ? B10 B6 B12 B11 98.6(2) . . . . ? Sn4 B6 B12 B11 76.7(2) . . . . ? B13 B10 B12 B9 101.8(3) . . . . ? B7 B10 B12 B9 67.8(3) . . . . ? B6 B10 B12 B9 -40.4(2) . . . . ? Sn4 B10 B12 B9 -13.4(4) . . . . ? B13 B10 B12 B6 142.3(2) . . . . ? B7 B10 B12 B6 108.2(2) . . . . ? Sn4 B10 B12 B6 27.0(2) . . . . ? B7 B10 B12 B13 -34.0(2) . . . . ? B6 B10 B12 B13 -142.3(2) . . . . ? Sn4 B10 B12 B13 -115.2(3) . . . . ? B13 B10 B12 B11 39.6(2) . . . . ? B7 B10 B12 B11 5.6(3) . . . . ? B6 B10 B12 B11 -102.6(2) . . . . ? Sn4 B10 B12 B11 -75.6(3) . . . . ? B5 B11 B12 B9 -42.0(2) . . . . ? B8 B11 B12 B9 -109.8(2) . . . . ? B13 B11 B12 B9 -143.8(2) . . . . ? B9 B11 B12 B6 38.6(2) . . . . ? B5 B11 B12 B6 -3.3(3) . . . . ? B8 B11 B12 B6 -71.1(3) . . . . ? B13 B11 B12 B6 -105.2(2) . . . . ? B9 B11 B12 B10 104.1(2) . . . . ? B5 B11 B12 B10 62.1(3) . . . . ? B8 B11 B12 B10 -5.7(3) . . . . ? B13 B11 B12 B10 -39.7(2) . . . . ? B9 B11 B12 B13 143.8(2) . . . . ? B5 B11 B12 B13 101.9(3) . . . . ? B8 B11 B12 B13 34.1(2) . . . . ? B10 B7 B13 B8 -137.0(2) . . . . ? B3 B7 B13 B8 -29.9(2) . . . . ? Sn4 B7 B13 B8 -115.8(2) . . . . ? B8 B7 B13 B10 137.0(2) . . . . ? B3 B7 B13 B10 107.1(2) . . . . ? Sn4 B7 B13 B10 21.22(18) . . . . ? B8 B7 B13 B11 37.8(2) . . . . ? B10 B7 B13 B11 -99.2(2) . . . . ? B3 B7 B13 B11 7.9(3) . . . . ? Sn4 B7 B13 B11 -78.0(3) . . . . ? B8 B7 B13 B12 102.0(2) . . . . ? B10 B7 B13 B12 -35.0(2) . . . . ? B3 B7 B13 B12 72.2(3) . . . . ? Sn4 B7 B13 B12 -13.8(3) . . . . ? B11 B8 B13 B7 137.7(2) . . . . ? B3 B8 B13 B7 31.5(2) . . . . ? B5 B8 B13 B7 101.4(2) . . . . ? B7 B8 B13 B10 -39.2(2) . . . . ? B11 B8 B13 B10 98.5(2) . . . . ? B3 B8 B13 B10 -7.7(3) . . . . ? B5 B8 B13 B10 62.2(3) . . . . ? B7 B8 B13 B11 -137.7(2) . . . . ? B3 B8 B13 B11 -106.1(3) . . . . ? B5 B8 B13 B11 -36.24(19) . . . . ? B7 B8 B13 B12 -102.9(2) . . . . ? B11 B8 B13 B12 34.7(2) . . . . ? B3 B8 B13 B12 -71.4(3) . . . . ? B5 B8 B13 B12 -1.5(3) . . . . ? B12 B10 B13 B7 -141.7(2) . . . . ? B6 B10 B13 B7 -108.3(2) . . . . ? Sn4 B10 B13 B7 -23.8(2) . . . . ? B12 B10 B13 B8 -103.3(2) . . . . ? B7 B10 B13 B8 38.4(2) . . . . ? B6 B10 B13 B8 -69.9(3) . . . . ? Sn4 B10 B13 B8 14.5(3) . . . . ? B12 B10 B13 B11 -40.1(2) . . . . ? B7 B10 B13 B11 101.6(2) . . . . ? B6 B10 B13 B11 -6.7(3) . . . . ? Sn4 B10 B13 B11 77.7(3) . . . . ? B7 B10 B13 B12 141.7(2) . . . . ? B6 B10 B13 B12 33.3(2) . . . . ? Sn4 B10 B13 B12 117.8(2) . . . . ? B9 B11 B13 B7 71.9(3) . . . . ? B5 B11 B13 B7 1.4(3) . . . . ? B8 B11 B13 B7 -37.6(2) . . . . ? B12 B11 B13 B7 104.5(2) . . . . ? B9 B11 B13 B8 109.5(2) . . . . ? B5 B11 B13 B8 39.0(2) . . . . ? B12 B11 B13 B8 142.1(2) . . . . ? B9 B11 B13 B10 7.2(3) . . . . ? B5 B11 B13 B10 -63.2(3) . . . . ? B8 B11 B13 B10 -102.3(2) . . . . ? B12 B11 B13 B10 39.8(2) . . . . ? B9 B11 B13 B12 -32.6(2) . . . . ? B5 B11 B13 B12 -103.0(2) . . . . ? B8 B11 B13 B12 -142.1(2) . . . . ? B9 B12 B13 B7 -66.4(3) . . . . ? B6 B12 B13 B7 0.0(3) . . . . ? B10 B12 B13 B7 35.7(2) . . . . ? B11 B12 B13 B7 -98.9(2) . . . . ? B9 B12 B13 B8 -2.1(3) . . . . ? B6 B12 B13 B8 64.2(3) . . . . ? B10 B12 B13 B8 100.0(2) . . . . ? B11 B12 B13 B8 -34.6(2) . . . . ? B9 B12 B13 B10 -102.1(2) . . . . ? B6 B12 B13 B10 -35.8(2) . . . . ? B11 B12 B13 B10 -134.6(2) . . . . ? B9 B12 B13 B11 32.5(2) . . . . ? B6 B12 B13 B11 98.9(2) . . . . ? B10 B12 B13 B11 134.6(2) . . . . ? C1 C2 C3 C4 20.9(3) . . . . ? B6 C2 C3 C4 -133.2(2) . . . . ? B9 C2 C3 C4 155.0(2) . . . . ? B5 C2 C3 C4 86.3(3) . . . . ? Sn4 C2 C3 C4 -53.1(3) . . . . ? C2 C3 C4 C5 -32.0(3) . . . . ? C2 C1 C5 C4 -19.2(3) . . . . ? B3 C1 C5 C4 165.3(2) . . . . ? B5 C1 C5 C4 -105.6(3) . . . . ? Sn4 C1 C5 C4 70.2(2) . . . . ? C3 C4 C5 C1 31.5(3) . . . . ? _diffrn_measured_fraction_theta_max 0.986 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 0.733 _refine_diff_density_min -0.637 _refine_diff_density_rms 0.163 data_2 _database_code_depnum_ccdc_archive 'CCDC 751645' _audit_update_record ; 2009-10-09 # Formatted by publCIF ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C15.25 H24.50 B10 Cl0.50 N2 Sn' _chemical_formula_weight 480.38 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 10.1522(8) _cell_length_b 18.4533(17) _cell_length_c 22.9010(19) _cell_angle_alpha 90.00 _cell_angle_beta 93.834(5) _cell_angle_gamma 90.00 _cell_volume 4280.7(6) _cell_formula_units_Z 8 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 73606 _cell_measurement_theta_min 2.91 _cell_measurement_theta_max 27.48 _exptl_crystal_description Lath _exptl_crystal_colour Yellow _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas x _exptl_crystal_density_diffrn 1.491 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1908 _exptl_absorpt_coefficient_mu 1.261 _exptl_absorpt_correction_type analytical _exptl_absorpt_correction_T_min 0.606 _exptl_absorpt_correction_T_max 0.975 _exptl_absorpt_process_details 'SADABS 2007/2 (Sheldrick, G.M., 2007)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker-Nonius APEX II CCD camera on \k-goniostat' _diffrn_measurement_method '\f & \w scans' _diffrn_detector_area_resol_mean '4096x4096pixels / 62x62mm' _diffrn_reflns_number 26476 _diffrn_reflns_av_R_equivalents 0.1057 _diffrn_reflns_av_sigmaI/netI 0.1354 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 2.99 _diffrn_reflns_theta_max 27.59 _reflns_number_total 9313 _reflns_number_gt 6411 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'COLLECT (Hooft, R.W.W., 1998)' _computing_cell_refinement 'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)' _computing_data_reduction 'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+10.0000P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9313 _refine_ls_number_parameters 533 _refine_ls_number_restraints 78 _refine_ls_R_factor_all 0.2423 _refine_ls_R_factor_gt 0.1885 _refine_ls_wR_factor_ref 0.3627 _refine_ls_wR_factor_gt 0.3476 _refine_ls_goodness_of_fit_ref 2.375 _refine_ls_restrained_S_all 2.368 _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 Sn4A Sn 0.67883(12) 0.30442(7) 0.66877(6) 0.0313(4) Uani 1 1 d . . . C1A C 0.7807(16) 0.1652(9) 0.6503(8) 0.026(4) Uani 1 1 d . . . C2A C 0.7694(19) 0.1906(11) 0.5926(8) 0.036(5) Uani 1 1 d . . . B3A B 0.6709(16) 0.1569(10) 0.6940(9) 0.021(4) Uani 1 1 d U . . H3A H 0.7189 0.1733 0.7375 0.025 Uiso 1 1 calc R . . B5A B 0.680(2) 0.0895(13) 0.6365(11) 0.040(5) Uani 1 1 d U . . H5A H 0.7411 0.0388 0.6386 0.048 Uiso 1 1 calc R . . B6A B 0.636(2) 0.2206(12) 0.5590(9) 0.031(5) Uani 1 1 d U . . H6A H 0.6713 0.2697 0.5359 0.037 Uiso 1 1 calc R . . B7A B 0.5142(19) 0.2072(11) 0.6749(10) 0.026(4) Uani 1 1 d U . . H7A H 0.4600 0.2328 0.7106 0.031 Uiso 1 1 calc R . . B8A B 0.5280(18) 0.1114(11) 0.6722(9) 0.023(4) Uani 1 1 d U . . H8A H 0.4853 0.0754 0.7055 0.028 Uiso 1 1 calc R . . B9A B 0.654(2) 0.1255(13) 0.5585(11) 0.040(5) Uani 1 1 d U . . H9A H 0.6952 0.0923 0.5231 0.047 Uiso 1 1 calc R . . B10A B 0.506(2) 0.2432(12) 0.6031(9) 0.031(5) Uani 1 1 d U . . H10A H 0.4542 0.2952 0.5907 0.037 Uiso 1 1 calc R . . B11A B 0.526(2) 0.0866(13) 0.5962(10) 0.034(5) Uani 1 1 d . . . H11A H 0.4872 0.0323 0.5817 0.041 Uiso 1 1 calc R . . B12A B 0.497(2) 0.1703(12) 0.5532(10) 0.035(5) Uani 1 1 d U . . H12A H 0.4332 0.1721 0.5115 0.043 Uiso 1 1 calc R . . B13A B 0.420(2) 0.1614(11) 0.6197(9) 0.029(4) Uani 1 1 d U . . H13A H 0.3103 0.1577 0.6193 0.034 Uiso 1 1 calc R . . C3A C 0.9003(19) 0.1969(11) 0.5690(9) 0.039(5) Uani 1 1 d . . . H3A1 H 0.9334 0.2473 0.5723 0.046 Uiso 1 1 calc R . . H3A2 H 0.8967 0.1820 0.5274 0.046 Uiso 1 1 calc R . . C4A C 0.9853(16) 0.1474(10) 0.6055(8) 0.027(4) Uani 1 1 d U . . H4A1 H 1.0785 0.1635 0.6075 0.033 Uiso 1 1 calc R . . H4A2 H 0.9800 0.0973 0.5901 0.033 Uiso 1 1 calc R . . C5A C 0.9273(16) 0.1524(10) 0.6662(9) 0.033(5) Uani 1 1 d . . . H5A1 H 0.9417 0.1068 0.6885 0.039 Uiso 1 1 calc R . . H5A2 H 0.9667 0.1932 0.6893 0.039 Uiso 1 1 calc R . . N41A N 0.5147(15) 0.3991(9) 0.6721(8) 0.035(4) Uani 1 1 d . . . N42A N 0.6224(13) 0.3327(8) 0.7661(6) 0.025(3) Uani 1 1 d . . . C40A C 0.4720(16) 0.4314(11) 0.6213(8) 0.031(5) Uani 1 1 d . . . H40A H 0.5078 0.4181 0.5855 0.037 Uiso 1 1 calc R . . C41A C 0.374(2) 0.4844(11) 0.6224(10) 0.045(6) Uani 1 1 d . . . H41A H 0.3435 0.5078 0.5872 0.054 Uiso 1 1 calc R . . C42A C 0.3248(19) 0.5023(12) 0.6726(9) 0.038(5) Uani 1 1 d . . . H42A H 0.2565 0.5375 0.6727 0.046 Uiso 1 1 calc R . . C43A C 0.371(2) 0.4708(11) 0.7248(10) 0.041(5) Uani 1 1 d U . . H43A H 0.3357 0.4831 0.7610 0.049 Uiso 1 1 calc R . . C44A C 0.4719(18) 0.4196(10) 0.7214(10) 0.034(5) Uani 1 1 d . . . C45A C 0.5270(16) 0.3807(10) 0.7760(8) 0.026(4) Uani 1 1 d . . . C46A C 0.499(2) 0.4013(12) 0.8338(9) 0.044(5) Uani 1 1 d . . . H46A H 0.4406 0.4406 0.8394 0.053 Uiso 1 1 calc R . . C47A C 0.5529(19) 0.3661(10) 0.8801(9) 0.035(5) Uani 1 1 d . . . H47A H 0.5256 0.3755 0.9182 0.042 Uiso 1 1 calc R . . C48A C 0.6531(18) 0.3136(11) 0.8709(8) 0.034(5) Uani 1 1 d . . . H48A H 0.6992 0.2896 0.9028 0.041 Uiso 1 1 calc R . . C49A C 0.6802(18) 0.2993(10) 0.8137(8) 0.031(4) Uani 1 1 d . . . H49A H 0.7444 0.2632 0.8074 0.037 Uiso 1 1 calc R . . Sn4B Sn 0.16268(12) 0.49602(7) 0.35674(6) 0.0327(4) Uani 1 1 d . . . C1B C 0.2609(17) 0.3768(9) 0.4281(8) 0.028(4) Uani 1 1 d . . . C2B C 0.2684(16) 0.3548(10) 0.3681(9) 0.030(4) Uani 1 1 d . . . B3B B 0.137(2) 0.4024(11) 0.4574(9) 0.026(4) Uani 1 1 d U . . H3B H 0.1737 0.4494 0.4850 0.031 Uiso 1 1 calc R . . B5B B 0.155(2) 0.3042(13) 0.4512(10) 0.037(5) Uani 1 1 d U . . H5B H 0.2043 0.2663 0.4841 0.044 Uiso 1 1 calc R . . B6B B 0.1579(17) 0.3495(11) 0.3201(9) 0.023(4) Uani 1 1 d U . . H6B H 0.2048 0.3696 0.2803 0.028 Uiso 1 1 calc R . . B7B B -0.004(2) 0.4282(12) 0.4084(9) 0.028(4) Uani 1 1 d U . . H7B H -0.0593 0.4774 0.4215 0.034 Uiso 1 1 calc R . . B8B B -0.004(2) 0.3484(13) 0.4540(11) 0.038(5) Uani 1 1 d U . . H8B H -0.0627 0.3448 0.4937 0.046 Uiso 1 1 calc R . . B9B B 0.1680(19) 0.2755(10) 0.3700(9) 0.026(4) Uani 1 1 d U . . H9B H 0.2247 0.2241 0.3644 0.032 Uiso 1 1 calc R . . B10B B 0.0044(19) 0.4000(12) 0.3339(9) 0.028(4) Uani 1 1 d U . . H10B H -0.0470 0.4295 0.2962 0.034 Uiso 1 1 calc R . . B11B B 0.017(2) 0.2728(12) 0.4064(8) 0.025(4) Uani 1 1 d . . . H11B H -0.0243 0.2184 0.4170 0.029 Uiso 1 1 calc R . . B12B B 0.0107(18) 0.3027(11) 0.3326(9) 0.026(4) Uani 1 1 d U . . H12B H -0.0392 0.2704 0.2961 0.032 Uiso 1 1 calc R . . B13B B -0.0854(19) 0.3479(11) 0.3831(10) 0.028(4) Uani 1 1 d U . . H13B H -0.1958 0.3447 0.3782 0.033 Uiso 1 1 calc R . . C3B C 0.4116(17) 0.3408(10) 0.3538(8) 0.031(4) Uani 1 1 d U . . H3B1 H 0.4470 0.3819 0.3319 0.038 Uiso 1 1 calc R . . H3B2 H 0.4189 0.2959 0.3306 0.038 Uiso 1 1 calc R . . C4B C 0.4859(18) 0.3330(10) 0.4163(8) 0.032(5) Uani 1 1 d . . . H4B1 H 0.4908 0.2817 0.4289 0.039 Uiso 1 1 calc R . . H4B2 H 0.5763 0.3532 0.4169 0.039 Uiso 1 1 calc R . . C5B C 0.3957(18) 0.3788(13) 0.4559(8) 0.042(5) Uani 1 1 d . . . H5B1 H 0.3973 0.3578 0.4957 0.050 Uiso 1 1 calc R . . H5B2 H 0.4277 0.4294 0.4590 0.050 Uiso 1 1 calc R . . N41B N 0.1303(12) 0.5237(7) 0.2544(7) 0.022(3) Uani 1 1 d . . . N42B N -0.0087(14) 0.5841(8) 0.3387(7) 0.027(4) Uani 1 1 d . . . C40B C 0.200(2) 0.4913(11) 0.2154(10) 0.043(5) Uani 1 1 d . . . H40B H 0.2603 0.4539 0.2276 0.051 Uiso 1 1 calc R . . C41B C 0.1881(19) 0.5106(10) 0.1586(9) 0.036(5) Uani 1 1 d . . . H41B H 0.2449 0.4888 0.1323 0.043 Uiso 1 1 calc R . . C42B C 0.096(2) 0.5608(12) 0.1370(10) 0.051(6) Uani 1 1 d . . . H42B H 0.0846 0.5718 0.0964 0.061 Uiso 1 1 calc R . . C43B C 0.023(2) 0.5934(10) 0.1766(8) 0.042(6) Uani 1 1 d . . . H43B H -0.0398 0.6293 0.1640 0.050 Uiso 1 1 calc R . . C44B C 0.0379(16) 0.5751(9) 0.2353(9) 0.028(4) Uani 1 1 d . . . C45B C -0.0314(18) 0.6083(10) 0.2834(8) 0.032(4) Uani 1 1 d . . . C46B C -0.1278(15) 0.6621(9) 0.2712(9) 0.026(4) Uani 1 1 d . . . H46B H -0.1530 0.6763 0.2322 0.031 Uiso 1 1 calc R . . C47B C -0.1835(18) 0.6929(11) 0.3177(8) 0.036(5) Uani 1 1 d . . . H47B H -0.2431 0.7321 0.3107 0.043 Uiso 1 1 calc R . . C48B C -0.1571(18) 0.6695(10) 0.3738(9) 0.031(5) Uani 1 1 d . . . H48B H -0.2025 0.6892 0.4051 0.038 Uiso 1 1 calc R . . C49B C -0.0619(18) 0.6161(10) 0.3838(8) 0.030(4) Uani 1 1 d . . . H49B H -0.0346 0.6023 0.4227 0.036 Uiso 1 1 calc R . . C1S C 0.202(6) 0.435(3) 0.997(3) 0.087(19) Uani 0.50 1 d PU . . H1S1 H 0.1899 0.3941 1.0242 0.104 Uiso 0.50 1 calc PR . . H1S2 H 0.2809 0.4620 1.0121 0.104 Uiso 0.50 1 calc PR . . Cl1 Cl 0.2387(13) 0.3970(8) 0.9295(5) 0.066(4) Uani 0.50 1 d P . . Cl2 Cl 0.0763(12) 0.4873(7) 0.9987(5) 0.059(3) Uani 0.50 1 d P . . 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 Sn4A 0.0242(6) 0.0260(7) 0.0432(8) -0.0003(6) -0.0010(5) 0.0003(5) C1A 0.022(9) 0.013(9) 0.043(12) 0.001(8) 0.008(8) 0.006(7) C2A 0.041(11) 0.030(12) 0.035(11) 0.003(9) -0.002(9) -0.008(9) B3A 0.005(8) 0.019(11) 0.039(11) 0.005(8) 0.005(7) -0.003(6) B5A 0.041(7) 0.037(9) 0.043(8) 0.016(7) 0.012(6) 0.005(7) B6A 0.044(13) 0.024(12) 0.026(10) 0.002(9) 0.004(8) 0.016(9) B7A 0.025(9) 0.014(11) 0.040(10) 0.004(8) 0.008(8) 0.004(7) B8A 0.019(5) 0.022(6) 0.029(5) 0.001(4) 0.000(4) -0.006(4) B9A 0.049(12) 0.034(14) 0.037(9) -0.001(10) 0.009(8) 0.002(10) B10A 0.040(11) 0.024(12) 0.027(10) -0.015(8) -0.008(8) 0.011(9) B11A 0.024(11) 0.036(14) 0.041(14) -0.003(10) -0.002(10) -0.011(9) B12A 0.057(13) 0.016(12) 0.032(9) -0.004(8) -0.004(9) 0.010(9) B13A 0.042(10) 0.009(10) 0.034(10) -0.006(8) -0.004(7) 0.005(8) C3A 0.047(12) 0.028(12) 0.040(12) 0.004(10) 0.001(9) -0.003(9) C4A 0.018(7) 0.032(8) 0.033(8) -0.006(6) 0.006(6) -0.013(6) C5A 0.021(9) 0.015(10) 0.061(14) 0.011(9) -0.007(9) 0.004(7) N41A 0.026(8) 0.033(10) 0.046(11) -0.004(8) -0.001(8) -0.008(7) N42A 0.021(8) 0.027(9) 0.026(8) -0.009(6) 0.000(6) -0.001(6) C40A 0.012(8) 0.048(13) 0.031(11) 0.005(9) -0.008(7) -0.010(8) C41A 0.043(12) 0.042(14) 0.047(13) 0.020(10) -0.015(10) -0.001(10) C42A 0.043(12) 0.038(13) 0.034(11) 0.002(10) 0.010(9) 0.007(9) C43A 0.040(6) 0.037(6) 0.044(6) -0.001(5) 0.003(5) -0.005(4) C44A 0.024(10) 0.026(11) 0.053(14) 0.003(9) -0.003(9) 0.000(8) C45A 0.019(9) 0.021(10) 0.038(11) -0.006(8) -0.004(8) -0.007(7) C46A 0.060(14) 0.036(13) 0.037(12) -0.018(10) 0.005(10) -0.005(10) C47A 0.035(11) 0.031(12) 0.039(12) -0.001(9) 0.000(9) 0.005(8) C48A 0.036(11) 0.036(12) 0.033(11) 0.011(9) 0.012(8) -0.020(9) C49A 0.043(11) 0.019(10) 0.030(10) -0.006(8) -0.006(8) 0.015(8) Sn4B 0.0288(7) 0.0255(8) 0.0431(8) 0.0042(6) -0.0034(5) -0.0020(6) C1B 0.032(10) 0.013(10) 0.038(11) -0.002(8) -0.001(8) -0.006(7) C2B 0.009(8) 0.030(11) 0.052(13) 0.005(9) 0.000(8) 0.009(7) B3B 0.036(8) 0.018(8) 0.024(7) 0.013(6) 0.006(6) -0.001(6) B5B 0.045(11) 0.021(12) 0.044(10) 0.002(10) -0.010(9) -0.004(9) B6B 0.010(8) 0.035(12) 0.024(10) 0.004(8) 0.000(7) -0.014(7) B7B 0.028(10) 0.028(13) 0.030(10) 0.004(8) 0.004(7) -0.011(8) B8B 0.029(10) 0.048(15) 0.039(9) 0.007(10) 0.009(8) -0.016(9) B9B 0.025(9) 0.006(9) 0.046(11) -0.004(8) -0.013(8) 0.003(7) B10B 0.023(9) 0.030(13) 0.032(9) 0.000(9) 0.002(8) -0.006(8) B11B 0.034(11) 0.032(12) 0.008(9) 0.011(8) 0.006(8) 0.004(9) B12B 0.020(7) 0.021(8) 0.038(7) 0.004(7) 0.000(6) 0.009(6) B13B 0.021(9) 0.019(11) 0.044(11) 0.001(9) 0.008(7) -0.007(7) C3B 0.029(7) 0.025(8) 0.039(8) 0.018(7) -0.003(6) -0.001(6) C4B 0.027(10) 0.020(10) 0.048(12) 0.001(8) -0.013(9) 0.005(7) C5B 0.034(11) 0.066(16) 0.026(11) 0.001(10) 0.006(9) -0.025(10) N41B 0.016(7) 0.007(7) 0.046(9) 0.003(6) 0.015(6) -0.004(5) N42B 0.030(8) 0.017(8) 0.032(9) 0.003(7) -0.007(7) -0.005(6) C40B 0.054(13) 0.028(12) 0.049(13) -0.012(10) 0.023(10) -0.010(10) C41B 0.042(11) 0.013(10) 0.055(14) -0.005(9) 0.013(10) -0.010(8) C42B 0.095(19) 0.030(13) 0.032(12) 0.018(10) 0.028(12) -0.006(12) C43B 0.076(16) 0.020(11) 0.028(11) -0.008(8) -0.011(10) 0.018(10) C44B 0.018(9) 0.014(9) 0.053(13) 0.003(8) 0.003(8) 0.002(7) C45B 0.036(10) 0.026(11) 0.034(11) -0.018(9) 0.014(8) -0.017(8) C46B 0.013(8) 0.019(10) 0.046(12) -0.002(8) 0.000(8) -0.010(7) C47B 0.027(10) 0.032(12) 0.047(13) 0.018(10) -0.017(9) -0.011(9) C48B 0.029(10) 0.023(11) 0.043(12) -0.021(9) 0.008(8) -0.008(8) C49B 0.048(11) 0.022(11) 0.021(10) 0.001(8) 0.008(8) -0.008(8) C1S 0.09(2) 0.08(2) 0.09(2) 0.001(10) 0.002(10) 0.011(10) Cl1 0.064(8) 0.076(9) 0.056(8) -0.013(7) -0.017(6) 0.031(7) Cl2 0.071(8) 0.059(8) 0.045(7) -0.012(6) -0.007(6) 0.021(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 Sn4A N42A 2.396(15) . ? Sn4A N41A 2.419(16) . ? Sn4A B7A 2.46(2) . ? Sn4A B10A 2.50(2) . ? C1A C2A 1.40(3) . ? C1A C5A 1.53(2) . ? C1A B3A 1.55(3) . ? C1A B5A 1.75(3) . ? C2A C3A 1.47(3) . ? C2A B6A 1.61(3) . ? C2A B9A 1.82(3) . ? B3A B8A 1.72(2) . ? B3A B5A 1.82(3) . ? B3A B7A 1.87(3) . ? B3A H3A 1.1200 . ? B5A B11A 1.76(3) . ? B5A B8A 1.84(3) . ? B5A B9A 1.91(3) . ? B5A H5A 1.1200 . ? B6A B12A 1.69(3) . ? B6A B9A 1.76(3) . ? B6A B10A 1.77(3) . ? B6A H6A 1.1200 . ? B7A B13A 1.75(3) . ? B7A B10A 1.77(3) . ? B7A B8A 1.78(3) . ? B7A H7A 1.1200 . ? B8A B11A 1.80(3) . ? B8A B13A 1.82(3) . ? B8A H8A 1.1200 . ? B9A B11A 1.76(3) . ? B9A B12A 1.79(3) . ? B9A H9A 1.1200 . ? B10A B12A 1.76(3) . ? B10A B13A 1.79(3) . ? B10A H10A 1.1200 . ? B11A B12A 1.84(3) . ? B11A B13A 1.85(3) . ? B11A H11A 1.1200 . ? B12A B13A 1.76(3) . ? B12A H12A 1.1200 . ? B13A H13A 1.1200 . ? C3A C4A 1.48(3) . ? C3A H3A1 0.9900 . ? C3A H3A2 0.9900 . ? C4A C5A 1.55(3) . ? C4A H4A1 0.9900 . ? C4A H4A2 0.9900 . ? C5A H5A1 0.9900 . ? C5A H5A2 0.9900 . ? N41A C44A 1.29(3) . ? N41A C40A 1.35(2) . ? N42A C45A 1.34(2) . ? N42A C49A 1.35(2) . ? C40A C41A 1.39(3) . ? C40A H40A 0.9500 . ? C41A C42A 1.33(3) . ? C41A H41A 0.9500 . ? C42A C43A 1.38(3) . ? C42A H42A 0.9500 . ? C43A C44A 1.40(3) . ? C43A H43A 0.9500 . ? C44A C45A 1.51(3) . ? C45A C46A 1.43(3) . ? C46A C47A 1.33(3) . ? C46A H46A 0.9500 . ? C47A C48A 1.43(3) . ? C47A H47A 0.9500 . ? C48A C49A 1.38(3) . ? C48A H48A 0.9500 . ? C49A H49A 0.9500 . ? Sn4B N42B 2.396(14) . ? Sn4B N41B 2.399(15) . ? Sn4B B10B 2.43(2) . ? Sn4B B7B 2.47(2) . ? C1B C2B 1.44(3) . ? C1B C5B 1.47(2) . ? C1B B3B 1.54(3) . ? C1B B5B 1.82(3) . ? C2B B6B 1.52(2) . ? C2B C3B 1.53(2) . ? C2B B9B 1.79(3) . ? B3B B8B 1.75(3) . ? B3B B7B 1.82(3) . ? B3B B5B 1.83(3) . ? B3B H3B 1.1200 . ? B5B B11B 1.78(3) . ? B5B B8B 1.82(3) . ? B5B B9B 1.95(3) . ? B5B H5B 1.1200 . ? B6B B12B 1.77(3) . ? B6B B9B 1.78(3) . ? B6B B10B 1.86(3) . ? B6B H6B 1.1200 . ? B7B B13B 1.77(3) . ? B7B B10B 1.79(3) . ? B7B B8B 1.81(3) . ? B7B H7B 1.1200 . ? B8B B13B 1.77(3) . ? B8B B11B 1.79(3) . ? B8B H8B 1.1200 . ? B9B B11B 1.80(3) . ? B9B B12B 1.83(3) . ? B9B H9B 1.1200 . ? B10B B13B 1.78(3) . ? B10B B12B 1.80(3) . ? B10B H10B 1.1200 . ? B11B B12B 1.77(3) . ? B11B B13B 1.79(3) . ? B11B H11B 1.1200 . ? B12B B13B 1.77(3) . ? B12B H12B 1.1200 . ? B13B H13B 1.1200 . ? C3B C4B 1.58(2) . ? C3B H3B1 0.9900 . ? C3B H3B2 0.9900 . ? C4B C5B 1.58(3) . ? C4B H4B1 0.9900 . ? C4B H4B2 0.9900 . ? C5B H5B1 0.9900 . ? C5B H5B2 0.9900 . ? N41B C40B 1.32(2) . ? N41B C44B 1.38(2) . ? N42B C49B 1.33(2) . ? N42B C45B 1.35(2) . ? C40B C41B 1.35(3) . ? C40B H40B 0.9500 . ? C41B C42B 1.38(3) . ? C41B H41B 0.9500 . ? C42B C43B 1.35(3) . ? C42B H42B 0.9500 . ? C43B C44B 1.38(3) . ? C43B H43B 0.9500 . ? C44B C45B 1.48(3) . ? C45B C46B 1.41(3) . ? C46B C47B 1.36(3) . ? C46B H46B 0.9500 . ? C47B C48B 1.37(3) . ? C47B H47B 0.9500 . ? C48B C49B 1.39(3) . ? C48B H48B 0.9500 . ? C49B H49B 0.9500 . ? C1S Cl2 1.61(6) . ? C1S Cl1 1.75(6) . ? C1S H1S1 0.9900 . ? C1S H1S2 0.9900 . ? Cl2 Cl2 1.62(2) 3_567 ? 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 N42A Sn4A N41A 66.7(5) . . ? N42A Sn4A B7A 84.3(6) . . ? N41A Sn4A B7A 93.0(6) . . ? N42A Sn4A B10A 117.1(6) . . ? N41A Sn4A B10A 83.6(6) . . ? B7A Sn4A B10A 41.8(7) . . ? C2A C1A C5A 107.1(16) . . ? C2A C1A B3A 128.6(16) . . ? C5A C1A B3A 124.1(16) . . ? C2A C1A B5A 95.0(15) . . ? C5A C1A B5A 117.9(14) . . ? B3A C1A B5A 66.6(13) . . ? C1A C2A C3A 110.7(16) . . ? C1A C2A B6A 125.5(18) . . ? C3A C2A B6A 123.2(18) . . ? C1A C2A B9A 101.2(15) . . ? C3A C2A B9A 117.8(17) . . ? B6A C2A B9A 61.5(13) . . ? C1A B3A B8A 119.2(16) . . ? C1A B3A B5A 61.8(12) . . ? B8A B3A B5A 62.6(12) . . ? C1A B3A B7A 115.9(14) . . ? B8A B3A B7A 59.1(10) . . ? B5A B3A B7A 104.8(14) . . ? C1A B3A H3A 104.9 . . ? B8A B3A H3A 134.2 . . ? B5A B3A H3A 142.0 . . ? B7A B3A H3A 112.7 . . ? C1A B5A B11A 127.3(17) . . ? C1A B5A B3A 51.7(11) . . ? B11A B5A B3A 108.2(16) . . ? C1A B5A B8A 104.0(15) . . ? B11A B5A B8A 59.8(12) . . ? B3A B5A B8A 56.1(11) . . ? C1A B5A B9A 86.3(14) . . ? B11A B5A B9A 57.1(13) . . ? B3A B5A B9A 115.4(16) . . ? B8A B5A B9A 105.6(15) . . ? C1A B5A H5A 110.2 . . ? B11A B5A H5A 117.8 . . ? B3A B5A H5A 126.4 . . ? B8A B5A H5A 129.8 . . ? B9A B5A H5A 112.1 . . ? C2A B6A B12A 121.4(17) . . ? C2A B6A B9A 65.2(13) . . ? B12A B6A B9A 62.3(13) . . ? C2A B6A B10A 116.5(16) . . ? B12A B6A B10A 61.3(13) . . ? B9A B6A B10A 108.5(17) . . ? C2A B6A H6A 102.8 . . ? B12A B6A H6A 134.3 . . ? B9A B6A H6A 140.2 . . ? B10A B6A H6A 110.6 . . ? B13A B7A B10A 61.3(12) . . ? B13A B7A B8A 62.2(11) . . ? B10A B7A B8A 109.9(15) . . ? B13A B7A B3A 110.0(14) . . ? B10A B7A B3A 113.0(15) . . ? B8A B7A B3A 56.3(10) . . ? B13A B7A Sn4A 130.5(14) . . ? B10A B7A Sn4A 70.4(10) . . ? B8A B7A Sn4A 131.9(12) . . ? B3A B7A Sn4A 78.8(9) . . ? B13A B7A H7A 117.5 . . ? B10A B7A H7A 121.6 . . ? B8A B7A H7A 119.3 . . ? B3A B7A H7A 119.4 . . ? Sn4A B7A H7A 95.9 . . ? B3A B8A B7A 64.6(11) . . ? B3A B8A B11A 111.1(15) . . ? B7A B8A B11A 106.9(15) . . ? B3A B8A B13A 113.6(15) . . ? B7A B8A B13A 58.2(11) . . ? B11A B8A B13A 61.5(12) . . ? B3A B8A B5A 61.3(12) . . ? B7A B8A B5A 107.7(14) . . ? B11A B8A B5A 58.0(12) . . ? B13A B8A B5A 107.6(15) . . ? B3A B8A H8A 116.6 . . ? B7A B8A H8A 122.1 . . ? B11A B8A H8A 122.0 . . ? B13A B8A H8A 120.5 . . ? B5A B8A H8A 123.2 . . ? B11A B9A B6A 109.0(18) . . ? B11A B9A B12A 62.7(14) . . ? B6A B9A B12A 56.8(13) . . ? B11A B9A C2A 122.3(17) . . ? B6A B9A C2A 53.3(12) . . ? B12A B9A C2A 105.6(16) . . ? B11A B9A B5A 57.3(12) . . ? B6A B9A B5A 110.4(16) . . ? B12A B9A B5A 107.0(17) . . ? C2A B9A B5A 77.3(13) . . ? B11A B9A H9A 117.3 . . ? B6A B9A H9A 126.3 . . ? B12A B9A H9A 125.5 . . ? C2A B9A H9A 114.1 . . ? B5A B9A H9A 116.7 . . ? B12A B10A B6A 57.1(13) . . ? B12A B10A B7A 108.2(16) . . ? B6A B10A B7A 116.7(15) . . ? B12A B10A B13A 59.4(13) . . ? B6A B10A B13A 108.2(15) . . ? B7A B10A B13A 58.8(12) . . ? B12A B10A Sn4A 137.3(14) . . ? B6A B10A Sn4A 85.8(11) . . ? B7A B10A Sn4A 67.9(9) . . ? B13A B10A Sn4A 125.6(12) . . ? B12A B10A H10A 119.2 . . ? B6A B10A H10A 114.4 . . ? B7A B10A H10A 123.3 . . ? B13A B10A H10A 123.3 . . ? Sn4A B10A H10A 93.7 . . ? B9A B11A B5A 65.7(13) . . ? B9A B11A B8A 114.3(15) . . ? B5A B11A B8A 62.3(13) . . ? B9A B11A B12A 59.4(13) . . ? B5A B11A B12A 111.0(16) . . ? B8A B11A B12A 107.2(16) . . ? B9A B11A B13A 107.4(16) . . ? B5A B11A B13A 109.8(16) . . ? B8A B11A B13A 59.9(12) . . ? B12A B11A B13A 57.0(12) . . ? B9A B11A H11A 118.4 . . ? B5A B11A H11A 117.7 . . ? B8A B11A H11A 119.7 . . ? B12A B11A H11A 123.4 . . ? B13A B11A H11A 123.7 . . ? B6A B12A B13A 113.6(16) . . ? B6A B12A B10A 61.6(13) . . ? B13A B12A B10A 61.2(13) . . ? B6A B12A B9A 60.9(13) . . ? B13A B12A B9A 110.0(15) . . ? B10A B12A B9A 107.7(16) . . ? B6A B12A B11A 108.5(15) . . ? B13A B12A B11A 61.6(13) . . ? B10A B12A B11A 107.1(16) . . ? B9A B12A B11A 57.9(12) . . ? B6A B12A H12A 119.0 . . ? B13A B12A H12A 118.3 . . ? B10A B12A H12A 122.0 . . ? B9A B12A H12A 122.3 . . ? B11A B12A H12A 122.9 . . ? B7A B13A B12A 109.2(16) . . ? B7A B13A B10A 59.9(11) . . ? B12A B13A B10A 59.5(12) . . ? B7A B13A B8A 59.6(11) . . ? B12A B13A B8A 109.7(15) . . ? B10A B13A B8A 106.8(14) . . ? B7A B13A B11A 105.8(14) . . ? B12A B13A B11A 61.3(12) . . ? B10A B13A B11A 105.6(16) . . ? B8A B13A B11A 58.6(11) . . ? B7A B13A H13A 122.0 . . ? B12A B13A H13A 119.9 . . ? B10A B13A H13A 123.1 . . ? B8A B13A H13A 121.9 . . ? B11A B13A H13A 123.4 . . ? C2A C3A C4A 104.6(16) . . ? C2A C3A H3A1 110.8 . . ? C4A C3A H3A1 110.8 . . ? C2A C3A H3A2 110.8 . . ? C4A C3A H3A2 110.8 . . ? H3A1 C3A H3A2 108.9 . . ? C3A C4A C5A 103.2(15) . . ? C3A C4A H4A1 111.1 . . ? C5A C4A H4A1 111.1 . . ? C3A C4A H4A2 111.1 . . ? C5A C4A H4A2 111.1 . . ? H4A1 C4A H4A2 109.1 . . ? C1A C5A C4A 102.7(14) . . ? C1A C5A H5A1 111.2 . . ? C4A C5A H5A1 111.2 . . ? C1A C5A H5A2 111.2 . . ? C4A C5A H5A2 111.2 . . ? H5A1 C5A H5A2 109.1 . . ? C44A N41A C40A 121.0(17) . . ? C44A N41A Sn4A 120.8(13) . . ? C40A N41A Sn4A 118.2(14) . . ? C45A N42A C49A 116.3(16) . . ? C45A N42A Sn4A 121.3(12) . . ? C49A N42A Sn4A 122.3(11) . . ? N41A C40A C41A 118.7(19) . . ? N41A C40A H40A 120.6 . . ? C41A C40A H40A 120.6 . . ? C42A C41A C40A 120.1(18) . . ? C42A C41A H41A 119.9 . . ? C40A C41A H41A 119.9 . . ? C41A C42A C43A 121(2) . . ? C41A C42A H42A 119.4 . . ? C43A C42A H42A 119.4 . . ? C42A C43A C44A 116(2) . . ? C42A C43A H43A 121.9 . . ? C44A C43A H43A 121.9 . . ? N41A C44A C43A 122.5(18) . . ? N41A C44A C45A 117.1(16) . . ? C43A C44A C45A 120(2) . . ? N42A C45A C46A 121.6(17) . . ? N42A C45A C44A 113.8(17) . . ? C46A C45A C44A 123.7(17) . . ? C47A C46A C45A 121(2) . . ? C47A C46A H46A 119.6 . . ? C45A C46A H46A 119.6 . . ? C46A C47A C48A 118(2) . . ? C46A C47A H47A 120.9 . . ? C48A C47A H47A 120.9 . . ? C49A C48A C47A 117.2(18) . . ? C49A C48A H48A 121.4 . . ? C47A C48A H48A 121.4 . . ? N42A C49A C48A 125.1(17) . . ? N42A C49A H49A 117.5 . . ? C48A C49A H49A 117.5 . . ? N42B Sn4B N41B 68.7(5) . . ? N42B Sn4B B10B 89.7(6) . . ? N41B Sn4B B10B 84.3(6) . . ? N42B Sn4B B7B 85.0(6) . . ? N41B Sn4B B7B 121.5(5) . . ? B10B Sn4B B7B 42.9(7) . . ? C2B C1B C5B 108.3(16) . . ? C2B C1B B3B 126.9(15) . . ? C5B C1B B3B 124.5(17) . . ? C2B C1B B5B 98.1(14) . . ? C5B C1B B5B 116.3(15) . . ? B3B C1B B5B 65.5(13) . . ? C1B C2B B6B 128.6(16) . . ? C1B C2B C3B 111.3(15) . . ? B6B C2B C3B 120.0(17) . . ? C1B C2B B9B 98.1(15) . . ? B6B C2B B9B 64.6(12) . . ? C3B C2B B9B 114.7(14) . . ? C1B B3B B8B 119.9(17) . . ? C1B B3B B7B 116.3(16) . . ? B8B B3B B7B 60.8(12) . . ? C1B B3B B5B 64.6(13) . . ? B8B B3B B5B 61.1(13) . . ? B7B B3B B5B 106.8(14) . . ? C1B B3B H3B 103.6 . . ? B8B B3B H3B 135.0 . . ? B7B B3B H3B 111.3 . . ? B5B B3B H3B 141.1 . . ? B11B B5B C1B 122.1(15) . . ? B11B B5B B8B 59.6(12) . . ? C1B B5B B8B 102.9(15) . . ? B11B B5B B3B 106.6(15) . . ? C1B B5B B3B 49.9(10) . . ? B8B B5B B3B 57.2(12) . . ? B11B B5B B9B 57.5(11) . . ? C1B B5B B9B 81.1(13) . . ? B8B B5B B9B 105.8(14) . . ? B3B B5B B9B 111.0(15) . . ? B11B B5B H5B 118.9 . . ? C1B B5B H5B 114.3 . . ? B8B B5B H5B 127.7 . . ? B3B B5B H5B 127.5 . . ? B9B B5B H5B 114.8 . . ? C2B B6B B12B 120.4(16) . . ? C2B B6B B9B 65.0(12) . . ? B12B B6B B9B 62.2(11) . . ? C2B B6B B10B 115.5(15) . . ? B12B B6B B10B 59.3(11) . . ? B9B B6B B10B 106.7(14) . . ? C2B B6B H6B 103.5 . . ? B12B B6B H6B 134.9 . . ? B9B B6B H6B 140.1 . . ? B10B B6B H6B 112.3 . . ? B13B B7B B10B 59.8(12) . . ? B13B B7B B8B 59.3(12) . . ? B10B B7B B8B 108.5(16) . . ? B13B B7B B3B 108.3(15) . . ? B10B B7B B3B 115.2(16) . . ? B8B B7B B3B 57.5(11) . . ? B13B B7B Sn4B 125.9(13) . . ? B10B B7B Sn4B 67.3(9) . . ? B8B B7B Sn4B 136.0(13) . . ? B3B B7B Sn4B 83.8(10) . . ? B13B B7B H7B 122.2 . . ? B10B B7B H7B 123.3 . . ? B8B B7B H7B 119.0 . . ? B3B B7B H7B 115.7 . . ? Sn4B B7B H7B 95.2 . . ? B3B B8B B13B 112.0(15) . . ? B3B B8B B11B 110.0(17) . . ? B13B B8B B11B 60.3(12) . . ? B3B B8B B7B 61.7(11) . . ? B13B B8B B7B 59.5(12) . . ? B11B B8B B7B 106.1(16) . . ? B3B B8B B5B 61.7(12) . . ? B13B B8B B5B 109.0(17) . . ? B11B B8B B5B 59.2(12) . . ? B7B B8B B5B 108.0(16) . . ? B3B B8B H8B 118.5 . . ? B13B B8B H8B 120.3 . . ? B11B B8B H8B 122.5 . . ? B7B B8B H8B 122.7 . . ? B5B B8B H8B 121.6 . . ? B6B B9B C2B 50.5(10) . . ? B6B B9B B11B 107.7(13) . . ? C2B B9B B11B 122.7(15) . . ? B6B B9B B12B 58.5(10) . . ? C2B B9B B12B 104.2(13) . . ? B11B B9B B12B 58.5(11) . . ? B6B B9B B5B 113.5(14) . . ? C2B B9B B5B 82.8(12) . . ? B11B B9B B5B 56.7(11) . . ? B12B B9B B5B 105.1(14) . . ? B6B B9B H9B 125.7 . . ? C2B B9B H9B 113.1 . . ? B11B B9B H9B 119.5 . . ? B12B B9B H9B 128.1 . . ? B5B B9B H9B 114.0 . . ? B13B B10B B7B 59.7(12) . . ? B13B B10B B12B 59.4(12) . . ? B7B B10B B12B 108.1(15) . . ? B13B B10B B6B 108.0(14) . . ? B7B B10B B6B 113.7(14) . . ? B12B B10B B6B 57.7(11) . . ? B13B B10B Sn4B 128.3(13) . . ? B7B B10B Sn4B 69.8(9) . . ? B12B B10B Sn4B 135.2(12) . . ? B6B B10B Sn4B 81.5(9) . . ? B13B B10B H10B 121.2 . . ? B7B B10B H10B 122.9 . . ? B12B B10B H10B 119.2 . . ? B6B B10B H10B 117.7 . . ? Sn4B B10B H10B 94.5 . . ? B12B B11B B5B 115.0(16) . . ? B12B B11B B13B 59.5(11) . . ? B5B B11B B13B 109.9(15) . . ? B12B B11B B8B 109.9(15) . . ? B5B B11B B8B 61.2(13) . . ? B13B B11B B8B 59.3(12) . . ? B12B B11B B9B 61.7(11) . . ? B5B B11B B9B 65.8(13) . . ? B13B B11B B9B 109.6(14) . . ? B8B B11B B9B 113.6(15) . . ? B12B B11B H11B 119.6 . . ? B5B B11B H11B 117.2 . . ? B13B B11B H11B 122.9 . . ? B8B B11B H11B 120.5 . . ? B9B B11B H11B 117.7 . . ? B6B B12B B13B 112.7(15) . . ? B6B B12B B11B 109.4(14) . . ? B13B B12B B11B 60.7(12) . . ? B6B B12B B10B 63.0(12) . . ? B13B B12B B10B 59.8(12) . . ? B11B B12B B10B 107.1(15) . . ? B6B B12B B9B 59.3(11) . . ? B13B B12B B9B 109.1(15) . . ? B11B B12B B9B 59.8(12) . . ? B10B B12B B9B 107.3(14) . . ? B6B B12B H12B 118.9 . . ? B13B B12B H12B 119.8 . . ? B11B B12B H12B 122.0 . . ? B10B B12B H12B 122.0 . . ? B9B B12B H12B 122.6 . . ? B12B B13B B8B 111.0(15) . . ? B12B B13B B7B 109.9(14) . . ? B8B B13B B7B 61.2(12) . . ? B12B B13B B10B 60.8(12) . . ? B8B B13B B10B 110.5(14) . . ? B7B B13B B10B 60.5(11) . . ? B12B B13B B11B 59.8(11) . . ? B8B B13B B11B 60.4(13) . . ? B7B B13B B11B 107.5(14) . . ? B10B B13B B11B 107.2(14) . . ? B12B B13B H13B 120.1 . . ? B8B B13B H13B 119.5 . . ? B7B B13B H13B 121.2 . . ? B10B B13B H13B 121.2 . . ? B11B B13B H13B 123.0 . . ? C2B C3B C4B 103.0(16) . . ? C2B C3B H3B1 111.2 . . ? C4B C3B H3B1 111.2 . . ? C2B C3B H3B2 111.2 . . ? C4B C3B H3B2 111.2 . . ? H3B1 C3B H3B2 109.1 . . ? C5B C4B C3B 102.2(14) . . ? C5B C4B H4B1 111.3 . . ? C3B C4B H4B1 111.3 . . ? C5B C4B H4B2 111.3 . . ? C3B C4B H4B2 111.3 . . ? H4B1 C4B H4B2 109.2 . . ? C1B C5B C4B 107.3(15) . . ? C1B C5B H5B1 110.3 . . ? C4B C5B H5B1 110.3 . . ? C1B C5B H5B2 110.3 . . ? C4B C5B H5B2 110.3 . . ? H5B1 C5B H5B2 108.5 . . ? C40B N41B C44B 118.6(18) . . ? C40B N41B Sn4B 121.3(13) . . ? C44B N41B Sn4B 120.1(12) . . ? C49B N42B C45B 121.8(16) . . ? C49B N42B Sn4B 119.6(12) . . ? C45B N42B Sn4B 117.6(13) . . ? N41B C40B C41B 121(2) . . ? N41B C40B H40B 119.5 . . ? C41B C40B H40B 119.5 . . ? C40B C41B C42B 123(2) . . ? C40B C41B H41B 118.7 . . ? C42B C41B H41B 118.7 . . ? C43B C42B C41B 116.5(19) . . ? C43B C42B H42B 121.7 . . ? C41B C42B H42B 121.7 . . ? C42B C43B C44B 120.9(19) . . ? C42B C43B H43B 119.6 . . ? C44B C43B H43B 119.6 . . ? N41B C44B C43B 120.2(18) . . ? N41B C44B C45B 113.2(17) . . ? C43B C44B C45B 126.5(17) . . ? N42B C45B C46B 119.5(17) . . ? N42B C45B C44B 120.1(18) . . ? C46B C45B C44B 120.2(18) . . ? C47B C46B C45B 117.3(18) . . ? C47B C46B H46B 121.4 . . ? C45B C46B H46B 121.4 . . ? C46B C47B C48B 122.6(19) . . ? C46B C47B H47B 118.7 . . ? C48B C47B H47B 118.7 . . ? C47B C48B C49B 118.0(19) . . ? C47B C48B H48B 121.0 . . ? C49B C48B H48B 121.0 . . ? N42B C49B C48B 120.0(17) . . ? N42B C49B H49B 120.0 . . ? C48B C49B H49B 120.0 . . ? Cl2 C1S Cl1 119(3) . . ? Cl2 C1S H1S1 107.7 . . ? Cl1 C1S H1S1 107.7 . . ? Cl2 C1S H1S2 107.7 . . ? Cl1 C1S H1S2 107.7 . . ? H1S1 C1S H1S2 107.1 . . ? C1S Cl2 Cl2 160(3) . 3_567 ? 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 C5A C1A C2A C3A -1(2) . . . . ? B3A C1A C2A C3A 174.0(18) . . . . ? B5A C1A C2A C3A -122.2(17) . . . . ? C5A C1A C2A B6A -172.4(18) . . . . ? B3A C1A C2A B6A 3(3) . . . . ? B5A C1A C2A B6A 66(2) . . . . ? C5A C1A C2A B9A 124.8(15) . . . . ? B3A C1A C2A B9A -60(2) . . . . ? B5A C1A C2A B9A 3.5(16) . . . . ? C2A C1A B3A B8A 51(3) . . . . ? C5A C1A B3A B8A -134.8(17) . . . . ? B5A C1A B3A B8A -26.0(16) . . . . ? C2A C1A B3A B5A 77(2) . . . . ? C5A C1A B3A B5A -108.8(18) . . . . ? C2A C1A B3A B7A -16(3) . . . . ? C5A C1A B3A B7A 157.7(15) . . . . ? B5A C1A B3A B7A -93.5(16) . . . . ? C2A C1A B5A B11A -46(2) . . . . ? C5A C1A B5A B11A -158(2) . . . . ? B3A C1A B5A B11A 84(2) . . . . ? C2A C1A B5A B3A -130.1(16) . . . . ? C5A C1A B5A B3A 117.6(19) . . . . ? C2A C1A B5A B8A -108.5(16) . . . . ? C5A C1A B5A B8A 139.2(16) . . . . ? B3A C1A B5A B8A 21.6(13) . . . . ? C2A C1A B5A B9A -3.3(15) . . . . ? C5A C1A B5A B9A -115.6(18) . . . . ? B3A C1A B5A B9A 126.8(15) . . . . ? B8A B3A B5A C1A 154.5(15) . . . . ? B7A B3A B5A C1A 111.8(15) . . . . ? C1A B3A B5A B11A -123.6(17) . . . . ? B8A B3A B5A B11A 30.8(15) . . . . ? B7A B3A B5A B11A -11.9(19) . . . . ? C1A B3A B5A B8A -154.5(15) . . . . ? B7A B3A B5A B8A -42.7(12) . . . . ? C1A B3A B5A B9A -62.2(16) . . . . ? B8A B3A B5A B9A 92.3(17) . . . . ? B7A B3A B5A B9A 49.6(19) . . . . ? C1A C2A B6A B12A -55(3) . . . . ? C3A C2A B6A B12A 134(2) . . . . ? B9A C2A B6A B12A 28.2(18) . . . . ? C1A C2A B6A B9A -83(2) . . . . ? C3A C2A B6A B9A 106(2) . . . . ? C1A C2A B6A B10A 16(3) . . . . ? C3A C2A B6A B10A -154.5(19) . . . . ? B9A C2A B6A B10A 99(2) . . . . ? C1A B3A B7A B13A 77.1(19) . . . . ? B8A B3A B7A B13A -32.9(15) . . . . ? B5A B3A B7A B13A 11.7(19) . . . . ? C1A B3A B7A B10A 11(2) . . . . ? B8A B3A B7A B10A -99.3(16) . . . . ? B5A B3A B7A B10A -54.7(18) . . . . ? C1A B3A B7A B8A 110.0(18) . . . . ? B5A B3A B7A B8A 44.6(13) . . . . ? C1A B3A B7A Sn4A -52.1(14) . . . . ? B8A B3A B7A Sn4A -162.1(12) . . . . ? B5A B3A B7A Sn4A -117.5(12) . . . . ? N42A Sn4A B7A B13A 155.9(16) . . . . ? N41A Sn4A B7A B13A 89.6(16) . . . . ? B10A Sn4A B7A B13A 12.8(13) . . . . ? N42A Sn4A B7A B10A 143.1(10) . . . . ? N41A Sn4A B7A B10A 76.8(10) . . . . ? N42A Sn4A B7A B8A -117.4(17) . . . . ? N41A Sn4A B7A B8A 176.4(16) . . . . ? B10A Sn4A B7A B8A 100(2) . . . . ? N42A Sn4A B7A B3A -97.3(10) . . . . ? N41A Sn4A B7A B3A -163.5(10) . . . . ? B10A Sn4A B7A B3A 119.6(14) . . . . ? C1A B3A B8A B7A -104.4(17) . . . . ? B5A B3A B8A B7A -130.1(14) . . . . ? C1A B3A B8A B11A -5(2) . . . . ? B5A B3A B8A B11A -30.8(14) . . . . ? B7A B3A B8A B11A 99.3(16) . . . . ? C1A B3A B8A B13A -72(2) . . . . ? B5A B3A B8A B13A -97.8(16) . . . . ? B7A B3A B8A B13A 32.3(14) . . . . ? C1A B3A B8A B5A 25.8(15) . . . . ? B7A B3A B8A B5A 130.1(14) . . . . ? B13A B7A B8A B3A 144.8(16) . . . . ? B10A B7A B8A B3A 105.0(16) . . . . ? Sn4A B7A B8A B3A 23.9(16) . . . . ? B13A B7A B8A B11A 39.1(14) . . . . ? B10A B7A B8A B11A -0.7(18) . . . . ? B3A B7A B8A B11A -105.7(15) . . . . ? Sn4A B7A B8A B11A -81.8(18) . . . . ? B10A B7A B8A B13A -39.8(15) . . . . ? B3A B7A B8A B13A -144.8(16) . . . . ? Sn4A B7A B8A B13A -120.9(19) . . . . ? B13A B7A B8A B5A 100.0(16) . . . . ? B10A B7A B8A B5A 60.2(18) . . . . ? B3A B7A B8A B5A -44.8(13) . . . . ? Sn4A B7A B8A B5A -21(2) . . . . ? C1A B5A B8A B3A -20.4(13) . . . . ? B11A B5A B8A B3A -145.7(16) . . . . ? B9A B5A B8A B3A -110.4(16) . . . . ? C1A B5A B8A B7A 26.1(18) . . . . ? B11A B5A B8A B7A -99.2(16) . . . . ? B3A B5A B8A B7A 46.5(13) . . . . ? B9A B5A B8A B7A -63.9(18) . . . . ? C1A B5A B8A B11A 125.3(17) . . . . ? B3A B5A B8A B11A 145.7(16) . . . . ? B9A B5A B8A B11A 35.3(14) . . . . ? C1A B5A B8A B13A 87.4(16) . . . . ? B11A B5A B8A B13A -37.9(14) . . . . ? B3A B5A B8A B13A 107.8(15) . . . . ? B9A B5A B8A B13A -2.6(19) . . . . ? C2A B6A B9A B11A 116.6(18) . . . . ? B12A B6A B9A B11A -36.3(15) . . . . ? B10A B6A B9A B11A 5(2) . . . . ? C2A B6A B9A B12A 152.9(18) . . . . ? B10A B6A B9A B12A 41.6(15) . . . . ? B12A B6A B9A C2A -152.9(18) . . . . ? B10A B6A B9A C2A -111.3(17) . . . . ? C2A B6A B9A B5A 55.4(16) . . . . ? B12A B6A B9A B5A -97.5(18) . . . . ? B10A B6A B9A B5A -56(2) . . . . ? C1A C2A B9A B11A 34(2) . . . . ? C3A C2A B9A B11A 154.7(18) . . . . ? B6A C2A B9A B11A -91(2) . . . . ? C1A C2A B9A B6A 124.5(19) . . . . ? C3A C2A B9A B6A -115(2) . . . . ? C1A C2A B9A B12A 101.1(18) . . . . ? C3A C2A B9A B12A -138.1(18) . . . . ? B6A C2A B9A B12A -23.3(16) . . . . ? C1A C2A B9A B5A -3.3(15) . . . . ? C3A C2A B9A B5A 117.5(18) . . . . ? B6A C2A B9A B5A -127.8(16) . . . . ? C1A B5A B9A B11A -140.0(17) . . . . ? B3A B5A B9A B11A -95.9(18) . . . . ? B8A B5A B9A B11A -36.5(15) . . . . ? C1A B5A B9A B6A -39.9(18) . . . . ? B11A B5A B9A B6A 100.1(19) . . . . ? B3A B5A B9A B6A 4(2) . . . . ? B8A B5A B9A B6A 64(2) . . . . ? C1A B5A B9A B12A -100.1(16) . . . . ? B11A B5A B9A B12A 39.9(16) . . . . ? B3A B5A B9A B12A -56(2) . . . . ? B8A B5A B9A B12A 3(2) . . . . ? C1A B5A B9A C2A 2.6(12) . . . . ? B11A B5A B9A C2A 142.6(17) . . . . ? B3A B5A B9A C2A 46.6(17) . . . . ? B8A B5A B9A C2A 106.1(15) . . . . ? C2A B6A B10A B12A -113(2) . . . . ? B9A B6A B10A B12A -42.1(15) . . . . ? C2A B6A B10A B7A -18(3) . . . . ? B12A B6A B10A B7A 95.1(18) . . . . ? B9A B6A B10A B7A 53(2) . . . . ? C2A B6A B10A B13A -81(2) . . . . ? B12A B6A B10A B13A 31.6(13) . . . . ? B9A B6A B10A B13A -10.5(19) . . . . ? C2A B6A B10A Sn4A 44.8(17) . . . . ? B12A B6A B10A Sn4A 157.8(13) . . . . ? B9A B6A B10A Sn4A 115.7(13) . . . . ? B13A B7A B10A B12A -34.3(15) . . . . ? B8A B7A B10A B12A 6(2) . . . . ? B3A B7A B10A B12A 66.7(19) . . . . ? Sn4A B7A B10A B12A 134.6(15) . . . . ? B13A B7A B10A B6A -95.9(17) . . . . ? B8A B7A B10A B6A -56(2) . . . . ? B3A B7A B10A B6A 5(2) . . . . ? Sn4A B7A B10A B6A 73.0(15) . . . . ? B8A B7A B10A B13A 40.2(14) . . . . ? B3A B7A B10A B13A 101.1(16) . . . . ? Sn4A B7A B10A B13A 168.9(12) . . . . ? B13A B7A B10A Sn4A -168.9(12) . . . . ? B8A B7A B10A Sn4A -128.7(13) . . . . ? B3A B7A B10A Sn4A -67.9(12) . . . . ? N42A Sn4A B10A B12A -135(2) . . . . ? N41A Sn4A B10A B12A 165(2) . . . . ? B7A Sn4A B10A B12A -93(2) . . . . ? N42A Sn4A B10A B6A -163.3(9) . . . . ? N41A Sn4A B10A B6A 137.0(11) . . . . ? B7A Sn4A B10A B6A -121.1(15) . . . . ? N42A Sn4A B10A B7A -42.2(11) . . . . ? N41A Sn4A B10A B7A -101.9(10) . . . . ? N42A Sn4A B10A B13A -53.8(16) . . . . ? N41A Sn4A B10A B13A -113.6(16) . . . . ? B7A Sn4A B10A B13A -11.6(13) . . . . ? B6A B9A B11A B5A -102.5(17) . . . . ? B12A B9A B11A B5A -136.4(17) . . . . ? C2A B9A B11A B5A -44.5(19) . . . . ? B6A B9A B11A B8A -62(2) . . . . ? B12A B9A B11A B8A -96.3(18) . . . . ? C2A B9A B11A B8A -4(3) . . . . ? B5A B9A B11A B8A 40.1(16) . . . . ? B6A B9A B11A B12A 33.9(14) . . . . ? C2A B9A B11A B12A 91.9(19) . . . . ? B5A B9A B11A B12A 136.4(17) . . . . ? B6A B9A B11A B13A 1.8(19) . . . . ? B12A B9A B11A B13A -32.1(14) . . . . ? C2A B9A B11A B13A 60(2) . . . . ? B5A B9A B11A B13A 104.3(16) . . . . ? C1A B5A B11A B9A 54(2) . . . . ? B3A B5A B11A B9A 109.0(17) . . . . ? B8A B5A B11A B9A 138.5(16) . . . . ? C1A B5A B11A B8A -85(2) . . . . ? B3A B5A B11A B8A -29.5(14) . . . . ? B9A B5A B11A B8A -138.5(16) . . . . ? C1A B5A B11A B12A 14(3) . . . . ? B3A B5A B11A B12A 69(2) . . . . ? B8A B5A B11A B12A 99.0(17) . . . . ? B9A B5A B11A B12A -39.5(16) . . . . ? C1A B5A B11A B13A -47(3) . . . . ? B3A B5A B11A B13A 8(2) . . . . ? B8A B5A B11A B13A 37.8(15) . . . . ? B9A B5A B11A B13A -100.7(18) . . . . ? B3A B8A B11A B9A -10(2) . . . . ? B7A B8A B11A B9A 59.2(19) . . . . ? B13A B8A B11A B9A 96.7(18) . . . . ? B5A B8A B11A B9A -41.5(16) . . . . ? B3A B8A B11A B5A 32.0(15) . . . . ? B7A B8A B11A B5A 100.7(15) . . . . ? B13A B8A B11A B5A 138.2(16) . . . . ? B3A B8A B11A B12A -73.1(18) . . . . ? B7A B8A B11A B12A -4.4(18) . . . . ? B13A B8A B11A B12A 33.1(14) . . . . ? B5A B8A B11A B12A -105.1(17) . . . . ? B3A B8A B11A B13A -106.2(16) . . . . ? B7A B8A B11A B13A -37.6(13) . . . . ? B5A B8A B11A B13A -138.2(16) . . . . ? C2A B6A B12A B13A 72(2) . . . . ? B9A B6A B12A B13A 100.6(17) . . . . ? B10A B6A B12A B13A -33.5(15) . . . . ? C2A B6A B12A B10A 105(2) . . . . ? B9A B6A B12A B10A 134.2(16) . . . . ? C2A B6A B12A B9A -29.0(19) . . . . ? B10A B6A B12A B9A -134.2(16) . . . . ? C2A B6A B12A B11A 5(3) . . . . ? B9A B6A B12A B11A 34.3(15) . . . . ? B10A B6A B12A B11A -99.9(17) . . . . ? B7A B10A B12A B6A -110.6(16) . . . . ? B13A B10A B12A B6A -144.7(15) . . . . ? Sn4A B10A B12A B6A -34(2) . . . . ? B6A B10A B12A B13A 144.7(15) . . . . ? B7A B10A B12A B13A 34.1(14) . . . . ? Sn4A B10A B12A B13A 111(2) . . . . ? B6A B10A B12A B9A 41.1(15) . . . . ? B7A B10A B12A B9A -69(2) . . . . ? B13A B10A B12A B9A -103.5(17) . . . . ? Sn4A B10A B12A B9A 7(3) . . . . ? B6A B10A B12A B11A 102.1(17) . . . . ? B7A B10A B12A B11A -8(2) . . . . ? B13A B10A B12A B11A -42.5(15) . . . . ? Sn4A B10A B12A B11A 68(3) . . . . ? B11A B9A B12A B6A 140.9(16) . . . . ? C2A B9A B12A B6A 22.3(14) . . . . ? B5A B9A B12A B6A 103.5(17) . . . . ? B11A B9A B12A B13A 34.4(15) . . . . ? B6A B9A B12A B13A -106.5(17) . . . . ? C2A B9A B12A B13A -84.2(18) . . . . ? B5A B9A B12A B13A -3(2) . . . . ? B11A B9A B12A B10A 99.4(18) . . . . ? B6A B9A B12A B10A -41.5(15) . . . . ? C2A B9A B12A B10A -19(2) . . . . ? B5A B9A B12A B10A 62(2) . . . . ? B6A B9A B12A B11A -140.9(16) . . . . ? C2A B9A B12A B11A -118.6(17) . . . . ? B5A B9A B12A B11A -37.4(14) . . . . ? B9A B11A B12A B6A -35.5(16) . . . . ? B5A B11A B12A B6A 7(2) . . . . ? B8A B11A B12A B6A 73.1(19) . . . . ? B13A B11A B12A B6A 107.4(17) . . . . ? B9A B11A B12A B13A -142.9(16) . . . . ? B5A B11A B12A B13A -100.5(18) . . . . ? B8A B11A B12A B13A -34.3(14) . . . . ? B9A B11A B12A B10A -100.5(18) . . . . ? B5A B11A B12A B10A -58(2) . . . . ? B8A B11A B12A B10A 8(2) . . . . ? B13A B11A B12A B10A 42.3(15) . . . . ? B5A B11A B12A B9A 42.3(17) . . . . ? B8A B11A B12A B9A 108.6(16) . . . . ? B13A B11A B12A B9A 142.9(16) . . . . ? B10A B7A B13A B12A 34.6(14) . . . . ? B8A B7A B13A B12A -102.1(15) . . . . ? B3A B7A B13A B12A -71.4(17) . . . . ? Sn4A B7A B13A B12A 21(2) . . . . ? B8A B7A B13A B10A -136.7(15) . . . . ? B3A B7A B13A B10A -106.0(16) . . . . ? Sn4A B7A B13A B10A -13.8(15) . . . . ? B10A B7A B13A B8A 136.7(15) . . . . ? B3A B7A B13A B8A 30.7(13) . . . . ? Sn4A B7A B13A B8A 122.9(17) . . . . ? B10A B7A B13A B11A 99.2(17) . . . . ? B8A B7A B13A B11A -37.5(14) . . . . ? B3A B7A B13A B11A -6.8(19) . . . . ? Sn4A B7A B13A B11A 85.4(17) . . . . ? B6A B12A B13A B7A -1(2) . . . . ? B10A B12A B13A B7A -34.8(14) . . . . ? B9A B12A B13A B7A 65.0(18) . . . . ? B11A B12A B13A B7A 98.0(15) . . . . ? B6A B12A B13A B10A 33.7(14) . . . . ? B9A B12A B13A B10A 99.8(17) . . . . ? B11A B12A B13A B10A 132.7(15) . . . . ? B6A B12A B13A B8A -64.7(19) . . . . ? B10A B12A B13A B8A -98.4(15) . . . . ? B9A B12A B13A B8A 1(2) . . . . ? B11A B12A B13A B8A 34.3(13) . . . . ? B6A B12A B13A B11A -99.0(17) . . . . ? B10A B12A B13A B11A -132.7(15) . . . . ? B9A B12A B13A B11A -33.0(14) . . . . ? B12A B10A B13A B7A 141.5(16) . . . . ? B6A B10A B13A B7A 110.8(16) . . . . ? Sn4A B10A B13A B7A 12.6(14) . . . . ? B6A B10A B13A B12A -30.7(13) . . . . ? B7A B10A B13A B12A -141.5(16) . . . . ? Sn4A B10A B13A B12A -128.8(17) . . . . ? B12A B10A B13A B8A 103.3(16) . . . . ? B6A B10A B13A B8A 72.6(17) . . . . ? B7A B10A B13A B8A -38.2(13) . . . . ? Sn4A B10A B13A B8A -26(2) . . . . ? B12A B10A B13A B11A 42.0(14) . . . . ? B6A B10A B13A B11A 11.3(18) . . . . ? B7A B10A B13A B11A -99.5(15) . . . . ? Sn4A B10A B13A B11A -86.9(17) . . . . ? B3A B8A B13A B7A -34.6(15) . . . . ? B11A B8A B13A B7A -136.7(16) . . . . ? B5A B8A B13A B7A -100.3(16) . . . . ? B3A B8A B13A B12A 66.6(19) . . . . ? B7A B8A B13A B12A 101.2(16) . . . . ? B11A B8A B13A B12A -35.4(14) . . . . ? B5A B8A B13A B12A 0.9(19) . . . . ? B3A B8A B13A B10A 4(2) . . . . ? B7A B8A B13A B10A 38.3(14) . . . . ? B11A B8A B13A B10A -98.3(16) . . . . ? B5A B8A B13A B10A -62.0(18) . . . . ? B3A B8A B13A B11A 102.0(17) . . . . ? B7A B8A B13A B11A 136.7(16) . . . . ? B5A B8A B13A B11A 36.3(14) . . . . ? B9A B11A B13A B7A -70.6(18) . . . . ? B5A B11A B13A B7A -1(2) . . . . ? B8A B11A B13A B7A 38.0(13) . . . . ? B12A B11A B13A B7A -103.6(17) . . . . ? B9A B11A B13A B12A 33.0(15) . . . . ? B5A B11A B13A B12A 102.7(18) . . . . ? B8A B11A B13A B12A 141.5(15) . . . . ? B9A B11A B13A B10A -8.1(18) . . . . ? B5A B11A B13A B10A 61.7(19) . . . . ? B8A B11A B13A B10A 100.5(14) . . . . ? B12A B11A B13A B10A -41.0(14) . . . . ? B9A B11A B13A B8A -108.5(16) . . . . ? B5A B11A B13A B8A -38.8(15) . . . . ? B12A B11A B13A B8A -141.5(15) . . . . ? C1A C2A C3A C4A 22(2) . . . . ? B6A C2A C3A C4A -166.2(17) . . . . ? B9A C2A C3A C4A -93.6(19) . . . . ? C2A C3A C4A C5A -33.1(19) . . . . ? C2A C1A C5A C4A -19.4(19) . . . . ? B3A C1A C5A C4A 165.4(16) . . . . ? B5A C1A C5A C4A 86.0(18) . . . . ? C3A C4A C5A C1A 32.2(17) . . . . ? N42A Sn4A N41A C44A -1.3(13) . . . . ? B7A Sn4A N41A C44A 81.1(15) . . . . ? B10A Sn4A N41A C44A 121.8(15) . . . . ? N42A Sn4A N41A C40A 176.8(14) . . . . ? B7A Sn4A N41A C40A -100.8(13) . . . . ? B10A Sn4A N41A C40A -60.1(13) . . . . ? N41A Sn4A N42A C45A 4.2(12) . . . . ? B7A Sn4A N42A C45A -91.6(13) . . . . ? B10A Sn4A N42A C45A -64.9(14) . . . . ? N41A Sn4A N42A C49A -178.6(15) . . . . ? B7A Sn4A N42A C49A 85.6(14) . . . . ? B10A Sn4A N42A C49A 112.3(14) . . . . ? C44A N41A C40A C41A -4(3) . . . . ? Sn4A N41A C40A C41A 178.0(13) . . . . ? N41A C40A C41A C42A 0(3) . . . . ? C40A C41A C42A C43A 2(3) . . . . ? C41A C42A C43A C44A 0(3) . . . . ? C40A N41A C44A C43A 6(3) . . . . ? Sn4A N41A C44A C43A -175.7(14) . . . . ? C40A N41A C44A C45A -179.2(15) . . . . ? Sn4A N41A C44A C45A -1(2) . . . . ? C42A C43A C44A N41A -4(3) . . . . ? C42A C43A C44A C45A -178.7(17) . . . . ? C49A N42A C45A C46A 7(2) . . . . ? Sn4A N42A C45A C46A -175.9(13) . . . . ? C49A N42A C45A C44A 176.5(15) . . . . ? Sn4A N42A C45A C44A -6.2(19) . . . . ? N41A C44A C45A N42A 5(2) . . . . ? C43A C44A C45A N42A 179.3(16) . . . . ? N41A C44A C45A C46A 174.2(17) . . . . ? C43A C44A C45A C46A -11(3) . . . . ? N42A C45A C46A C47A -10(3) . . . . ? C44A C45A C46A C47A -178.3(18) . . . . ? C45A C46A C47A C48A 8(3) . . . . ? C46A C47A C48A C49A -5(3) . . . . ? C45A N42A C49A C48A -3(3) . . . . ? Sn4A N42A C49A C48A 179.3(14) . . . . ? C47A C48A C49A N42A 2(3) . . . . ? C5B C1B C2B B6B -175.4(19) . . . . ? B3B C1B C2B B6B -2(3) . . . . ? B5B C1B C2B B6B 63(2) . . . . ? C5B C1B C2B C3B 0(2) . . . . ? B3B C1B C2B C3B 173.8(17) . . . . ? B5B C1B C2B C3B -120.9(16) . . . . ? C5B C1B C2B B9B 120.8(15) . . . . ? B3B C1B C2B B9B -66(2) . . . . ? B5B C1B C2B B9B -0.3(14) . . . . ? C2B C1B B3B B8B 54(3) . . . . ? C5B C1B B3B B8B -133.3(19) . . . . ? B5B C1B B3B B8B -27.2(16) . . . . ? C2B C1B B3B B7B -16(3) . . . . ? C5B C1B B3B B7B 156.9(17) . . . . ? B5B C1B B3B B7B -97.1(17) . . . . ? C2B C1B B3B B5B 81.4(19) . . . . ? C5B C1B B3B B5B -106(2) . . . . ? C2B C1B B5B B11B -42(2) . . . . ? C5B C1B B5B B11B -156.9(18) . . . . ? B3B C1B B5B B11B 85(2) . . . . ? C2B C1B B5B B8B -104.0(16) . . . . ? C5B C1B B5B B8B 141.0(17) . . . . ? B3B C1B B5B B8B 23.0(14) . . . . ? C2B C1B B5B B3B -127.0(16) . . . . ? C5B C1B B5B B3B 118.0(19) . . . . ? C2B C1B B5B B9B 0.3(13) . . . . ? C5B C1B B5B B9B -114.7(17) . . . . ? B3B C1B B5B B9B 127.3(14) . . . . ? C1B B3B B5B B11B -118.2(17) . . . . ? B8B B3B B5B B11B 34.8(15) . . . . ? B7B B3B B5B B11B -7(2) . . . . ? B8B B3B B5B C1B 153.1(16) . . . . ? B7B B3B B5B C1B 111.6(16) . . . . ? C1B B3B B5B B8B -153.1(16) . . . . ? B7B B3B B5B B8B -41.5(14) . . . . ? C1B B3B B5B B9B -57.3(15) . . . . ? B8B B3B B5B B9B 95.7(16) . . . . ? B7B B3B B5B B9B 54.3(18) . . . . ? C1B C2B B6B B12B -50(3) . . . . ? C3B C2B B6B B12B 134.6(18) . . . . ? B9B C2B B6B B12B 29.5(16) . . . . ? C1B C2B B6B B9B -80(2) . . . . ? C3B C2B B6B B9B 105.1(18) . . . . ? C1B C2B B6B B10B 18(3) . . . . ? C3B C2B B6B B10B -157.5(15) . . . . ? B9B C2B B6B B10B 97.4(16) . . . . ? C1B B3B B7B B13B 79.1(19) . . . . ? B8B B3B B7B B13B -32.1(15) . . . . ? B5B B3B B7B B13B 10(2) . . . . ? C1B B3B B7B B10B 15(2) . . . . ? B8B B3B B7B B10B -96.6(18) . . . . ? B5B B3B B7B B10B -55.0(19) . . . . ? C1B B3B B7B B8B 111.1(19) . . . . ? B5B B3B B7B B8B 41.6(16) . . . . ? C1B B3B B7B Sn4B -46.8(15) . . . . ? B8B B3B B7B Sn4B -157.9(14) . . . . ? B5B B3B B7B Sn4B -116.2(13) . . . . ? N42B Sn4B B7B B13B 107.5(15) . . . . ? N41B Sn4B B7B B13B 46.2(17) . . . . ? B10B Sn4B B7B B13B 12.5(13) . . . . ? N42B Sn4B B7B B10B 95.0(10) . . . . ? N41B Sn4B B7B B10B 33.7(12) . . . . ? N42B Sn4B B7B B8B -171.5(19) . . . . ? N41B Sn4B B7B B8B 127.2(18) . . . . ? B10B Sn4B B7B B8B 93(2) . . . . ? N42B Sn4B B7B B3B -144.4(11) . . . . ? N41B Sn4B B7B B3B 154.4(9) . . . . ? B10B Sn4B B7B B3B 120.7(15) . . . . ? C1B B3B B8B B13B -72(2) . . . . ? B7B B3B B8B B13B 33.0(16) . . . . ? B5B B3B B8B B13B -100.5(19) . . . . ? C1B B3B B8B B11B -7(2) . . . . ? B7B B3B B8B B11B 98.0(17) . . . . ? B5B B3B B8B B11B -35.4(14) . . . . ? C1B B3B B8B B7B -105.3(19) . . . . ? B5B B3B B8B B7B -133.4(16) . . . . ? C1B B3B B8B B5B 28.2(17) . . . . ? B7B B3B B8B B5B 133.4(16) . . . . ? B13B B7B B8B B3B 144.1(17) . . . . ? B10B B7B B8B B3B 108.7(16) . . . . ? Sn4B B7B B8B B3B 32.6(19) . . . . ? B10B B7B B8B B13B -35.5(14) . . . . ? B3B B7B B8B B13B -144.1(17) . . . . ? Sn4B B7B B8B B13B -112(2) . . . . ? B13B B7B B8B B11B 39.7(13) . . . . ? B10B B7B B8B B11B 4.3(18) . . . . ? B3B B7B B8B B11B -104.4(17) . . . . ? Sn4B B7B B8B B11B -72(2) . . . . ? B13B B7B B8B B5B 101.9(17) . . . . ? B10B B7B B8B B5B 66.4(18) . . . . ? B3B B7B B8B B5B -42.2(14) . . . . ? Sn4B B7B B8B B5B -10(3) . . . . ? B11B B5B B8B B3B -140.6(16) . . . . ? C1B B5B B8B B3B -20.8(13) . . . . ? B9B B5B B8B B3B -105.1(16) . . . . ? B11B B5B B8B B13B -35.3(14) . . . . ? C1B B5B B8B B13B 84.5(17) . . . . ? B3B B5B B8B B13B 105.3(16) . . . . ? B9B B5B B8B B13B 0.3(19) . . . . ? C1B B5B B8B B11B 119.8(16) . . . . ? B3B B5B B8B B11B 140.6(16) . . . . ? B9B B5B B8B B11B 35.6(13) . . . . ? B11B B5B B8B B7B -98.4(17) . . . . ? C1B B5B B8B B7B 21.4(19) . . . . ? B3B B5B B8B B7B 42.3(14) . . . . ? B9B B5B B8B B7B -62.8(18) . . . . ? B12B B6B B9B C2B -151.3(16) . . . . ? B10B B6B B9B C2B -110.9(16) . . . . ? C2B B6B B9B B11B 118.2(15) . . . . ? B12B B6B B9B B11B -33.1(13) . . . . ? B10B B6B B9B B11B 7.3(17) . . . . ? C2B B6B B9B B12B 151.3(16) . . . . ? B10B B6B B9B B12B 40.4(12) . . . . ? C2B B6B B9B B5B 57.5(15) . . . . ? B12B B6B B9B B5B -93.8(16) . . . . ? B10B B6B B9B B5B -53.3(17) . . . . ? C1B C2B B9B B6B 129.1(16) . . . . ? C3B C2B B9B B6B -113.0(19) . . . . ? C1B C2B B9B B11B 42.6(18) . . . . ? B6B C2B B9B B11B -86.5(17) . . . . ? C3B C2B B9B B11B 160.6(15) . . . . ? C1B C2B B9B B12B 104.1(15) . . . . ? B6B C2B B9B B12B -25.0(14) . . . . ? C3B C2B B9B B12B -138.0(16) . . . . ? C1B C2B B9B B5B 0.3(13) . . . . ? B6B C2B B9B B5B -128.8(15) . . . . ? C3B C2B B9B B5B 118.2(16) . . . . ? B11B B5B B9B B6B 96.3(15) . . . . ? C1B B5B B9B B6B -41.2(15) . . . . ? B8B B5B B9B B6B 59.8(18) . . . . ? B3B B5B B9B B6B -1(2) . . . . ? B11B B5B B9B C2B 137.3(14) . . . . ? C1B B5B B9B C2B -0.2(10) . . . . ? B8B B5B B9B C2B 100.8(14) . . . . ? B3B B5B B9B C2B 40.4(15) . . . . ? C1B B5B B9B B11B -137.5(15) . . . . ? B8B B5B B9B B11B -36.5(13) . . . . ? B3B B5B B9B B11B -96.8(16) . . . . ? B11B B5B B9B B12B 34.5(14) . . . . ? C1B B5B B9B B12B -103.0(14) . . . . ? B8B B5B B9B B12B -2.0(18) . . . . ? B3B B5B B9B B12B -62.3(18) . . . . ? B8B B7B B10B B13B 35.3(13) . . . . ? B3B B7B B10B B13B 97.3(16) . . . . ? Sn4B B7B B10B B13B 168.3(12) . . . . ? B13B B7B B10B B12B -35.8(13) . . . . ? B8B B7B B10B B12B -0.5(18) . . . . ? B3B B7B B10B B12B 61.6(18) . . . . ? Sn4B B7B B10B B12B 132.5(13) . . . . ? B13B B7B B10B B6B -97.7(16) . . . . ? B8B B7B B10B B6B -62.4(18) . . . . ? B3B B7B B10B B6B 0(2) . . . . ? Sn4B B7B B10B B6B 70.5(12) . . . . ? B13B B7B B10B Sn4B -168.3(12) . . . . ? B8B B7B B10B Sn4B -133.0(13) . . . . ? B3B B7B B10B Sn4B -70.9(13) . . . . ? C2B B6B B10B B13B -78.5(18) . . . . ? B12B B6B B10B B13B 33.1(13) . . . . ? B9B B6B B10B B13B -8.8(17) . . . . ? C2B B6B B10B B7B -14(2) . . . . ? B12B B6B B10B B7B 97.1(16) . . . . ? B9B B6B B10B B7B 55.3(18) . . . . ? C2B B6B B10B B12B -111.6(17) . . . . ? B9B B6B B10B B12B -41.8(13) . . . . ? C2B B6B B10B Sn4B 49.0(15) . . . . ? B12B B6B B10B Sn4B 160.6(12) . . . . ? B9B B6B B10B Sn4B 118.8(11) . . . . ? N42B Sn4B B10B B13B -95.9(16) . . . . ? N41B Sn4B B10B B13B -164.5(16) . . . . ? B7B Sn4B B10B B13B -12.9(14) . . . . ? N42B Sn4B B10B B7B -83.0(10) . . . . ? N41B Sn4B B10B B7B -151.6(10) . . . . ? N42B Sn4B B10B B12B -178.7(18) . . . . ? N41B Sn4B B10B B12B 112.7(18) . . . . ? B7B Sn4B B10B B12B -96(2) . . . . ? N42B Sn4B B10B B6B 157.9(10) . . . . ? N41B Sn4B B10B B6B 89.2(9) . . . . ? B7B Sn4B B10B B6B -119.2(14) . . . . ? C1B B5B B11B B12B 13(3) . . . . ? B8B B5B B11B B12B 99.9(18) . . . . ? B3B B5B B11B B12B 66(2) . . . . ? B9B B5B B11B B12B -38.5(14) . . . . ? C1B B5B B11B B13B -51(2) . . . . ? B8B B5B B11B B13B 35.1(15) . . . . ? B3B B5B B11B B13B 1(2) . . . . ? B9B B5B B11B B13B -103.3(15) . . . . ? C1B B5B B11B B8B -86.5(19) . . . . ? B3B B5B B11B B8B -33.8(14) . . . . ? B9B B5B B11B B8B -138.4(15) . . . . ? C1B B5B B11B B9B 51.9(18) . . . . ? B8B B5B B11B B9B 138.4(15) . . . . ? B3B B5B B11B B9B 104.6(16) . . . . ? B3B B8B B11B B12B -71.8(18) . . . . ? B13B B8B B11B B12B 32.7(13) . . . . ? B7B B8B B11B B12B -6.6(19) . . . . ? B5B B8B B11B B12B -108.3(17) . . . . ? B3B B8B B11B B5B 36.5(15) . . . . ? B13B B8B B11B B5B 141.0(16) . . . . ? B7B B8B B11B B5B 101.6(16) . . . . ? B3B B8B B11B B13B -104.5(17) . . . . ? B7B B8B B11B B13B -39.3(13) . . . . ? B5B B8B B11B B13B -141.0(16) . . . . ? B3B B8B B11B B9B -5(2) . . . . ? B13B B8B B11B B9B 99.6(15) . . . . ? B7B B8B B11B B9B 60.3(18) . . . . ? B5B B8B B11B B9B -41.4(15) . . . . ? B6B B9B B11B B12B 33.1(13) . . . . ? C2B B9B B11B B12B 87.0(17) . . . . ? B5B B9B B11B B12B 140.1(16) . . . . ? B6B B9B B11B B5B -107.0(15) . . . . ? C2B B9B B11B B5B -53.1(16) . . . . ? B12B B9B B11B B5B -140.1(16) . . . . ? B6B B9B B11B B13B -3.3(18) . . . . ? C2B B9B B11B B13B 51(2) . . . . ? B12B B9B B11B B13B -36.5(13) . . . . ? B5B B9B B11B B13B 103.6(16) . . . . ? B6B B9B B11B B8B -67.6(17) . . . . ? C2B B9B B11B B8B -14(2) . . . . ? B12B B9B B11B B8B -100.7(16) . . . . ? B5B B9B B11B B8B 39.4(14) . . . . ? C2B B6B B12B B13B 69(2) . . . . ? B9B B6B B12B B13B 99.4(16) . . . . ? B10B B6B B12B B13B -34.4(14) . . . . ? C2B B6B B12B B11B 4(2) . . . . ? B9B B6B B12B B11B 34.0(14) . . . . ? B10B B6B B12B B11B -99.8(16) . . . . ? C2B B6B B12B B10B 103.5(19) . . . . ? B9B B6B B12B B10B 133.8(15) . . . . ? C2B B6B B12B B9B -30.3(17) . . . . ? B10B B6B B12B B9B -133.8(15) . . . . ? B5B B11B B12B B6B 6(2) . . . . ? B13B B11B B12B B6B 105.7(16) . . . . ? B8B B11B B12B B6B 73.0(18) . . . . ? B9B B11B B12B B6B -33.8(14) . . . . ? B5B B11B B12B B13B -99.3(17) . . . . ? B8B B11B B12B B13B -32.7(13) . . . . ? B9B B11B B12B B13B -139.5(15) . . . . ? B5B B11B B12B B10B -60.3(19) . . . . ? B13B B11B B12B B10B 39.0(13) . . . . ? B8B B11B B12B B10B 6.4(18) . . . . ? B9B B11B B12B B10B -100.5(14) . . . . ? B5B B11B B12B B9B 40.2(15) . . . . ? B13B B11B B12B B9B 139.5(15) . . . . ? B8B B11B B12B B9B 106.8(16) . . . . ? B13B B10B B12B B6B -142.9(15) . . . . ? B7B B10B B12B B6B -107.0(15) . . . . ? Sn4B B10B B12B B6B -27.7(17) . . . . ? B7B B10B B12B B13B 35.9(13) . . . . ? B6B B10B B12B B13B 142.9(15) . . . . ? Sn4B B10B B12B B13B 115.2(19) . . . . ? B13B B10B B12B B11B -39.5(13) . . . . ? B7B B10B B12B B11B -3.6(18) . . . . ? B6B B10B B12B B11B 103.5(14) . . . . ? Sn4B B10B B12B B11B 76(2) . . . . ? B13B B10B B12B B9B -102.4(16) . . . . ? B7B B10B B12B B9B -66.5(18) . . . . ? B6B B10B B12B B9B 40.6(13) . . . . ? Sn4B B10B B12B B9B 13(2) . . . . ? C2B B9B B12B B6B 22.5(13) . . . . ? B11B B9B B12B B6B 142.4(16) . . . . ? B5B B9B B12B B6B 108.7(15) . . . . ? B6B B9B B12B B13B -105.6(16) . . . . ? C2B B9B B12B B13B -83.1(17) . . . . ? B11B B9B B12B B13B 36.8(14) . . . . ? B5B B9B B12B B13B 3.1(18) . . . . ? B6B B9B B12B B11B -142.4(16) . . . . ? C2B B9B B12B B11B -119.9(16) . . . . ? B5B B9B B12B B11B -33.7(14) . . . . ? B6B B9B B12B B10B -42.4(14) . . . . ? C2B B9B B12B B10B -19.9(19) . . . . ? B11B B9B B12B B10B 100.0(16) . . . . ? B5B B9B B12B B10B 66.3(17) . . . . ? B6B B12B B13B B8B -66.9(19) . . . . ? B11B B12B B13B B8B 33.3(15) . . . . ? B10B B12B B13B B8B -102.5(15) . . . . ? B9B B12B B13B B8B -3(2) . . . . ? B6B B12B B13B B7B -1(2) . . . . ? B11B B12B B13B B7B 99.1(16) . . . . ? B10B B12B B13B B7B -36.7(13) . . . . ? B9B B12B B13B B7B 62.7(19) . . . . ? B6B B12B B13B B10B 35.6(14) . . . . ? B11B B12B B13B B10B 135.8(15) . . . . ? B9B B12B B13B B10B 99.4(15) . . . . ? B6B B12B B13B B11B -100.2(15) . . . . ? B10B B12B B13B B11B -135.8(15) . . . . ? B9B B12B B13B B11B -36.4(13) . . . . ? B3B B8B B13B B12B 68(2) . . . . ? B11B B8B B13B B12B -33.1(14) . . . . ? B7B B8B B13B B12B 101.9(16) . . . . ? B5B B8B B13B B12B 2(2) . . . . ? B3B B8B B13B B7B -33.8(16) . . . . ? B11B B8B B13B B7B -135.0(15) . . . . ? B5B B8B B13B B7B -100.1(16) . . . . ? B3B B8B B13B B10B 2(2) . . . . ? B11B B8B B13B B10B -98.7(16) . . . . ? B7B B8B B13B B10B 36.3(15) . . . . ? B5B B8B B13B B10B -63.8(19) . . . . ? B3B B8B B13B B11B 101.2(18) . . . . ? B7B B8B B13B B11B 135.0(15) . . . . ? B5B B8B B13B B11B 34.9(14) . . . . ? B10B B7B B13B B12B 36.8(14) . . . . ? B8B B7B B13B B12B -103.6(17) . . . . ? B3B B7B B13B B12B -72.2(18) . . . . ? Sn4B B7B B13B B12B 23(2) . . . . ? B10B B7B B13B B8B 140.4(16) . . . . ? B3B B7B B13B B8B 31.4(15) . . . . ? Sn4B B7B B13B B8B 127.0(18) . . . . ? B8B B7B B13B B10B -140.4(16) . . . . ? B3B B7B B13B B10B -109.1(16) . . . . ? Sn4B B7B B13B B10B -13.4(14) . . . . ? B10B B7B B13B B11B 100.3(15) . . . . ? B8B B7B B13B B11B -40.1(15) . . . . ? B3B B7B B13B B11B -8.8(19) . . . . ? Sn4B B7B B13B B11B 86.9(17) . . . . ? B7B B10B B13B B12B -139.8(15) . . . . ? B6B B10B B13B B12B -32.4(13) . . . . ? Sn4B B10B B13B B12B -125.7(16) . . . . ? B7B B10B B13B B8B -36.6(16) . . . . ? B12B B10B B13B B8B 103.2(17) . . . . ? B6B B10B B13B B8B 70.8(19) . . . . ? Sn4B B10B B13B B8B -23(2) . . . . ? B12B B10B B13B B7B 139.8(15) . . . . ? B6B B10B B13B B7B 107.4(15) . . . . ? Sn4B B10B B13B B7B 14.1(15) . . . . ? B7B B10B B13B B11B -100.7(16) . . . . ? B12B B10B B13B B11B 39.1(13) . . . . ? B6B B10B B13B B11B 6.7(18) . . . . ? Sn4B B10B B13B B11B -86.6(18) . . . . ? B5B B11B B13B B12B 107.9(17) . . . . ? B8B B11B B13B B12B 143.8(15) . . . . ? B9B B11B B13B B12B 37.4(13) . . . . ? B12B B11B B13B B8B -143.8(15) . . . . ? B5B B11B B13B B8B -35.9(15) . . . . ? B9B B11B B13B B8B -106.5(16) . . . . ? B12B B11B B13B B7B -103.3(16) . . . . ? B5B B11B B13B B7B 5(2) . . . . ? B8B B11B B13B B7B 40.5(14) . . . . ? B9B B11B B13B B7B -66.0(18) . . . . ? B12B B11B B13B B10B -39.6(14) . . . . ? B5B B11B B13B B10B 68.3(18) . . . . ? B8B B11B B13B B10B 104.2(15) . . . . ? B9B B11B B13B B10B -2.2(19) . . . . ? C1B C2B C3B C4B 17.1(19) . . . . ? B6B C2B C3B C4B -166.8(16) . . . . ? B9B C2B C3B C4B -93.1(17) . . . . ? C2B C3B C4B C5B -26.0(18) . . . . ? C2B C1B C5B C4B -18(2) . . . . ? B3B C1B C5B C4B 168.4(17) . . . . ? B5B C1B C5B C4B 91.2(19) . . . . ? C3B C4B C5B C1B 27.6(19) . . . . ? N42B Sn4B N41B C40B -178.9(14) . . . . ? B10B Sn4B N41B C40B -86.9(14) . . . . ? B7B Sn4B N41B C40B -109.2(14) . . . . ? N42B Sn4B N41B C44B 1.8(11) . . . . ? B10B Sn4B N41B C44B 93.8(12) . . . . ? B7B Sn4B N41B C44B 71.5(13) . . . . ? N41B Sn4B N42B C49B -173.1(14) . . . . ? B10B Sn4B N42B C49B 103.0(14) . . . . ? B7B Sn4B N42B C49B 60.3(13) . . . . ? N41B Sn4B N42B C45B -4.3(11) . . . . ? B10B Sn4B N42B C45B -88.3(13) . . . . ? B7B Sn4B N42B C45B -131.0(13) . . . . ? C44B N41B C40B C41B 4(3) . . . . ? Sn4B N41B C40B C41B -175.5(14) . . . . ? N41B C40B C41B C42B -5(3) . . . . ? C40B C41B C42B C43B 4(3) . . . . ? C41B C42B C43B C44B -2(3) . . . . ? C40B N41B C44B C43B -2(3) . . . . ? Sn4B N41B C44B C43B 177.4(14) . . . . ? C40B N41B C44B C45B -178.7(15) . . . . ? Sn4B N41B C44B C45B 0.6(18) . . . . ? C42B C43B C44B N41B 1(3) . . . . ? C42B C43B C44B C45B 177.4(19) . . . . ? C49B N42B C45B C46B -9(2) . . . . ? Sn4B N42B C45B C46B -177.7(11) . . . . ? C49B N42B C45B C44B 175.0(15) . . . . ? Sn4B N42B C45B C44B 7(2) . . . . ? N41B C44B C45B N42B -5(2) . . . . ? C43B C44B C45B N42B 178.7(18) . . . . ? N41B C44B C45B C46B 179.5(14) . . . . ? C43B C44B C45B C46B 3(3) . . . . ? N42B C45B C46B C47B 7(2) . . . . ? C44B C45B C46B C47B -177.0(15) . . . . ? C45B C46B C47B C48B -5(3) . . . . ? C46B C47B C48B C49B 5(3) . . . . ? C45B N42B C49B C48B 9(3) . . . . ? Sn4B N42B C49B C48B 177.1(12) . . . . ? C47B C48B C49B N42B -7(3) . . . . ? Cl1 C1S Cl2 Cl2 81(9) . . . 3_567 ? _diffrn_measured_fraction_theta_max 0.933 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.954 _refine_diff_density_max 1.931 _refine_diff_density_min -1.824 _refine_diff_density_rms 0.311 data_3 _database_code_depnum_ccdc_archive 'CCDC 751646' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C17 H24 B10 N2 Sn' _chemical_formula_weight 483.17 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 Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 8.2556(14) _cell_length_b 23.479(4) _cell_length_c 10.8500(15) _cell_angle_alpha 90.00 _cell_angle_beta 98.566(9) _cell_angle_gamma 90.00 _cell_volume 2079.6(6) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 7761 _cell_measurement_theta_min 2.572 _cell_measurement_theta_max 28.917 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.543 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 960 _exptl_absorpt_coefficient_mu 1.236 _exptl_absorpt_correction_type multi-scans _exptl_absorpt_correction_T_min 0.6377 _exptl_absorpt_correction_T_max 0.7901 _exptl_absorpt_process_details 'Bruker SADABS' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 67393 _diffrn_reflns_av_R_equivalents 0.1006 _diffrn_reflns_av_sigmaI/netI 0.0684 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -37 _diffrn_reflns_limit_k_max 34 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.57 _diffrn_reflns_theta_max 34.33 _reflns_number_total 8582 _reflns_number_gt 6174 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker, 2006)' _computing_cell_refinement 'APEX2 (Bruker, 2006)' _computing_data_reduction 'APEX2 (Bruker, 2006)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL (Bruker, 2004)' _computing_publication_material 'SHELXTL (Bruker, 2004)' _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^)+(0.0393P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8582 _refine_ls_number_parameters 301 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0669 _refine_ls_R_factor_gt 0.0392 _refine_ls_wR_factor_ref 0.0880 _refine_ls_wR_factor_gt 0.0788 _refine_ls_goodness_of_fit_ref 0.967 _refine_ls_restrained_S_all 0.967 _refine_ls_shift/su_max 0.002 _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 Sn4 Sn 0.769033(17) 0.120392(6) 0.755723(12) 0.01746(5) Uani 1 1 d . . . C1 C 0.7283(2) 0.17294(9) 0.52120(18) 0.0173(4) Uani 1 1 d . . . C2 C 0.6864(2) 0.21650(9) 0.60347(18) 0.0177(4) Uani 1 1 d . . . B3 B 0.6569(3) 0.11100(11) 0.5044(2) 0.0179(4) Uani 1 1 d . . . H3 H 0.733(3) 0.0801(10) 0.454(2) 0.022 Uiso 1 1 d . . . B5 B 0.5393(3) 0.16690(11) 0.4152(2) 0.0201(5) Uani 1 1 d . . . H5 H 0.567(3) 0.1753(10) 0.323(2) 0.024 Uiso 1 1 d . . . B6 B 0.5498(3) 0.21534(11) 0.6867(2) 0.0200(5) Uani 1 1 d . . . H6 H 0.552(3) 0.2506(10) 0.750(2) 0.024 Uiso 1 1 d . . . B7 B 0.5240(3) 0.08839(11) 0.6179(2) 0.0182(5) Uani 1 1 d . . . H7 H 0.534(3) 0.0447(10) 0.646(2) 0.022 Uiso 1 1 d . . . B8 B 0.4433(3) 0.10388(11) 0.4612(2) 0.0181(5) Uani 1 1 d . . . H8 H 0.403(3) 0.0737(10) 0.401(2) 0.022 Uiso 1 1 d . . . B9 B 0.4808(3) 0.22770(12) 0.5181(2) 0.0232(5) Uani 1 1 d . . . H9 H 0.461(3) 0.2697(11) 0.484(2) 0.028 Uiso 1 1 d . . . B10 B 0.4683(3) 0.14465(12) 0.7150(2) 0.0200(5) Uani 1 1 d . . . H10 H 0.446(3) 0.1370(9) 0.812(2) 0.024 Uiso 1 1 d . . . B11 B 0.3479(3) 0.17228(11) 0.4630(2) 0.0203(5) Uani 1 1 d . . . H11 H 0.252(3) 0.1826(10) 0.399(2) 0.024 Uiso 1 1 d . . . B12 B 0.3510(3) 0.19520(11) 0.6203(2) 0.0216(5) Uani 1 1 d . . . H12 H 0.250(3) 0.2186(10) 0.654(2) 0.026 Uiso 1 1 d . . . B13 B 0.3304(3) 0.12178(11) 0.5838(2) 0.0207(5) Uani 1 1 d . . . H13 H 0.220(3) 0.0972(10) 0.597(2) 0.025 Uiso 1 1 d . . . C3 C 0.8158(3) 0.26296(9) 0.6094(2) 0.0217(4) Uani 1 1 d . . . H3A H 0.7656 0.3011 0.6127 0.026 Uiso 1 1 calc R . . H3B H 0.9001 0.2581 0.6838 0.026 Uiso 1 1 calc R . . C4 C 0.8902(3) 0.25582(9) 0.4906(2) 0.0247(5) Uani 1 1 d . . . H4A H 1.0054 0.2690 0.5021 0.030 Uiso 1 1 calc R . . H4B H 0.8269 0.2771 0.4207 0.030 Uiso 1 1 calc R . . C5 C 0.8797(3) 0.19156(9) 0.4671(2) 0.0216(4) Uani 1 1 d . . . H5A H 0.8675 0.1831 0.3768 0.026 Uiso 1 1 calc R . . H5B H 0.9788 0.1720 0.5097 0.026 Uiso 1 1 calc R . . N41 N 0.7008(2) 0.07166(8) 0.94073(15) 0.0190(4) Uani 1 1 d . . . N42 N 0.8400(2) 0.01919(8) 0.76004(15) 0.0179(3) Uani 1 1 d . . . C40 C 0.6320(3) 0.09738(11) 1.02934(19) 0.0252(5) Uani 1 1 d . . . H40 H 0.5965 0.1357 1.0162 0.030 Uiso 1 1 calc R . . C41 C 0.6097(3) 0.07070(11) 1.1407(2) 0.0283(5) Uani 1 1 d . . . H41 H 0.5578 0.0903 1.2008 0.034 Uiso 1 1 calc R . . C42 C 0.6635(3) 0.01616(11) 1.16168(19) 0.0260(5) Uani 1 1 d . . . H42 H 0.6501 -0.0025 1.2372 0.031 Uiso 1 1 calc R . . C43 C 0.7384(2) -0.01224(10) 1.07193(19) 0.0215(4) Uani 1 1 d . . . C44 C 0.8001(3) -0.06923(10) 1.0873(2) 0.0254(5) Uani 1 1 d . . . H44 H 0.7930 -0.0890 1.1627 0.030 Uiso 1 1 calc R . . C45 C 0.8676(3) -0.09523(10) 0.9974(2) 0.0255(5) Uani 1 1 d . . . H45 H 0.9068 -0.1331 1.0103 0.031 Uiso 1 1 calc R . . C46 C 0.8818(2) -0.06717(9) 0.88246(19) 0.0196(4) Uani 1 1 d . . . C47 C 0.9502(3) -0.09265(10) 0.7856(2) 0.0235(5) Uani 1 1 d . . . H47 H 0.9882 -0.1309 0.7932 0.028 Uiso 1 1 calc R . . C48 C 0.9620(3) -0.06228(10) 0.6800(2) 0.0248(5) Uani 1 1 d . . . H48 H 1.0077 -0.0792 0.6134 0.030 Uiso 1 1 calc R . . C49 C 0.9063(3) -0.00626(10) 0.67105(19) 0.0210(4) Uani 1 1 d . . . H49 H 0.9163 0.0146 0.5976 0.025 Uiso 1 1 calc R . . C50 C 0.8262(2) -0.01067(9) 0.86525(18) 0.0164(4) Uani 1 1 d . . . C51 C 0.7536(2) 0.01735(9) 0.96088(18) 0.0175(4) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Sn4 0.01758(7) 0.01818(9) 0.01578(7) 0.00219(6) -0.00027(5) -0.00050(6) C1 0.0184(9) 0.0168(10) 0.0165(9) 0.0008(7) 0.0028(7) 0.0002(8) C2 0.0203(9) 0.0158(10) 0.0160(9) 0.0015(7) -0.0004(7) 0.0020(8) B3 0.0196(10) 0.0174(12) 0.0167(10) 0.0008(9) 0.0025(8) 0.0006(8) B5 0.0204(11) 0.0236(13) 0.0155(10) 0.0026(9) -0.0001(8) 0.0024(9) B6 0.0214(11) 0.0222(13) 0.0158(10) -0.0031(9) 0.0011(8) 0.0018(9) B7 0.0166(10) 0.0196(13) 0.0180(10) 0.0022(9) 0.0006(8) -0.0010(9) B8 0.0182(10) 0.0194(12) 0.0164(10) -0.0008(9) 0.0016(8) -0.0020(9) B9 0.0246(12) 0.0212(13) 0.0224(12) 0.0011(10) -0.0010(9) 0.0043(10) B10 0.0185(10) 0.0262(13) 0.0153(10) 0.0005(9) 0.0027(8) 0.0000(9) B11 0.0175(10) 0.0241(13) 0.0184(11) 0.0005(9) -0.0008(8) 0.0027(9) B12 0.0183(11) 0.0252(14) 0.0213(11) -0.0036(10) 0.0028(9) 0.0045(9) B13 0.0165(10) 0.0264(14) 0.0187(11) 0.0017(9) 0.0010(8) -0.0016(9) C3 0.0260(11) 0.0144(11) 0.0239(10) -0.0001(8) 0.0010(8) -0.0013(8) C4 0.0247(11) 0.0203(12) 0.0303(12) 0.0041(9) 0.0078(9) -0.0047(9) C5 0.0226(10) 0.0207(12) 0.0230(10) -0.0006(8) 0.0084(8) -0.0022(8) N41 0.0216(8) 0.0205(10) 0.0145(8) 0.0008(7) 0.0017(6) 0.0021(7) N42 0.0176(8) 0.0201(10) 0.0154(8) 0.0004(7) 0.0003(6) 0.0009(7) C40 0.0265(11) 0.0289(13) 0.0196(10) -0.0027(9) 0.0014(8) 0.0059(9) C41 0.0261(11) 0.0436(16) 0.0153(10) -0.0054(10) 0.0036(8) -0.0004(10) C42 0.0224(10) 0.0401(15) 0.0154(9) 0.0044(9) 0.0023(8) -0.0068(10) C43 0.0182(9) 0.0282(12) 0.0173(9) 0.0030(8) 0.0002(7) -0.0074(8) C44 0.0249(11) 0.0273(13) 0.0222(11) 0.0108(9) -0.0022(8) -0.0090(9) C45 0.0259(11) 0.0166(11) 0.0309(12) 0.0048(9) -0.0062(9) -0.0056(9) C46 0.0164(9) 0.0170(11) 0.0232(10) 0.0008(8) -0.0037(8) -0.0035(7) C47 0.0194(10) 0.0175(11) 0.0313(11) -0.0050(9) -0.0041(8) 0.0004(8) C48 0.0196(10) 0.0284(13) 0.0258(11) -0.0067(9) 0.0015(8) 0.0048(9) C49 0.0210(10) 0.0251(12) 0.0166(9) -0.0007(8) 0.0024(8) 0.0012(8) C50 0.0156(9) 0.0155(10) 0.0174(9) 0.0010(7) 0.0000(7) -0.0028(7) C51 0.0157(9) 0.0199(11) 0.0159(9) 0.0014(8) -0.0004(7) -0.0031(7) _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 Sn4 N42 2.4460(18) . ? Sn4 B7 2.448(2) . ? Sn4 N41 2.4481(17) . ? Sn4 B10 2.521(2) . ? Sn4 B3 2.755(2) . ? Sn4 C1 2.803(2) . ? Sn4 C2 2.820(2) . ? Sn4 B6 2.899(3) . ? C1 C2 1.433(3) . ? C1 C5 1.522(3) . ? C1 B3 1.569(3) . ? C1 B5 1.800(3) . ? C1 B9 2.410(3) . ? C2 C3 1.522(3) . ? C2 B6 1.546(3) . ? C2 B9 1.827(3) . ? C2 B5 2.503(3) . ? B3 B8 1.764(3) . ? B3 B5 1.822(3) . ? B3 B7 1.846(3) . ? B3 H3 1.15(2) . ? B5 B11 1.740(3) . ? B5 B8 1.784(4) . ? B5 B9 1.918(4) . ? B5 H5 1.08(2) . ? B6 B12 1.756(3) . ? B6 B10 1.834(4) . ? B6 B9 1.856(3) . ? B6 H6 1.07(2) . ? B7 B13 1.769(3) . ? B7 B8 1.768(3) . ? B7 B10 1.792(4) . ? B7 H7 1.07(2) . ? B8 B13 1.784(4) . ? B8 B11 1.790(4) . ? B8 H8 0.99(2) . ? B9 B11 1.749(4) . ? B9 B12 1.821(4) . ? B9 H9 1.06(2) . ? B10 B12 1.762(4) . ? B10 B13 1.769(3) . ? B10 H10 1.11(2) . ? B11 B12 1.787(3) . ? B11 B13 1.789(4) . ? B11 H11 1.00(2) . ? B12 B13 1.771(4) . ? B12 H12 1.10(2) . ? B13 H13 1.10(2) . ? C3 C4 1.518(3) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C5 1.530(3) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? N41 C40 1.332(3) . ? N41 C51 1.355(3) . ? N42 C49 1.321(3) . ? N42 C50 1.359(2) . ? C40 C41 1.397(3) . ? C40 H40 0.9500 . ? C41 C42 1.363(3) . ? C41 H41 0.9500 . ? C42 C43 1.398(3) . ? C42 H42 0.9500 . ? C43 C51 1.412(3) . ? C43 C44 1.433(3) . ? C44 C45 1.340(3) . ? C44 H44 0.9500 . ? C45 C46 1.431(3) . ? C45 H45 0.9500 . ? C46 C47 1.400(3) . ? C46 C50 1.407(3) . ? C47 C48 1.365(3) . ? C47 H47 0.9500 . ? C48 C49 1.392(3) . ? C48 H48 0.9500 . ? C49 H49 0.9500 . ? C50 C51 1.433(3) . ? 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 N42 Sn4 B7 83.53(7) . . ? N42 Sn4 N41 67.30(6) . . ? B7 Sn4 N41 95.01(7) . . ? N42 Sn4 B10 116.72(7) . . ? B7 Sn4 B10 42.24(8) . . ? N41 Sn4 B10 84.74(7) . . ? N42 Sn4 B3 89.16(6) . . ? B7 Sn4 B3 41.02(7) . . ? N41 Sn4 B3 133.62(7) . . ? B10 Sn4 B3 70.60(7) . . ? N42 Sn4 C1 116.17(6) . . ? B7 Sn4 C1 66.66(7) . . ? N41 Sn4 C1 159.88(6) . . ? B10 Sn4 C1 76.08(7) . . ? B3 Sn4 C1 32.79(7) . . ? N42 Sn4 C2 145.59(6) . . ? B7 Sn4 C2 77.40(7) . . ? N41 Sn4 C2 142.11(6) . . ? B10 Sn4 C2 64.56(7) . . ? B3 Sn4 C2 57.85(7) . . ? C1 Sn4 C2 29.54(6) . . ? N42 Sn4 B6 152.94(6) . . ? B7 Sn4 B6 69.56(8) . . ? N41 Sn4 B6 111.11(7) . . ? B10 Sn4 B6 38.77(8) . . ? B3 Sn4 B6 72.60(7) . . ? C1 Sn4 B6 56.00(6) . . ? C2 Sn4 B6 31.33(7) . . ? C2 C1 C5 108.86(18) . . ? C2 C1 B3 127.79(19) . . ? C5 C1 B3 122.46(18) . . ? C2 C1 B5 100.82(16) . . ? C5 C1 B5 117.36(16) . . ? B3 C1 B5 65.06(14) . . ? C2 C1 B9 49.11(12) . . ? C5 C1 B9 125.77(16) . . ? B3 C1 B9 100.97(15) . . ? B5 C1 B9 51.77(11) . . ? C2 C1 Sn4 75.89(11) . . ? C5 C1 Sn4 118.82(13) . . ? B3 C1 Sn4 71.95(11) . . ? B5 C1 Sn4 121.38(12) . . ? B9 C1 Sn4 103.56(9) . . ? C1 C2 C3 107.76(18) . . ? C1 C2 B6 127.99(19) . . ? C3 C2 B6 123.82(18) . . ? C1 C2 B9 94.53(15) . . ? C3 C2 B9 120.79(17) . . ? B6 C2 B9 66.13(14) . . ? C1 C2 B5 44.95(11) . . ? C3 C2 B5 128.36(15) . . ? B6 C2 B5 99.26(14) . . ? B9 C2 B5 49.64(11) . . ? C1 C2 Sn4 74.57(11) . . ? C3 C2 Sn4 116.20(13) . . ? B6 C2 Sn4 77.15(12) . . ? B9 C2 Sn4 122.52(13) . . ? B5 C2 Sn4 98.70(9) . . ? C1 B3 B8 117.49(18) . . ? C1 B3 B5 63.60(14) . . ? B8 B3 B5 59.66(14) . . ? C1 B3 B7 116.02(18) . . ? B8 B3 B7 58.62(13) . . ? B5 B3 B7 103.80(16) . . ? C1 B3 Sn4 75.27(11) . . ? B8 B3 Sn4 116.44(14) . . ? B5 B3 Sn4 122.79(14) . . ? B7 B3 Sn4 60.51(9) . . ? C1 B3 H3 114.7(12) . . ? B8 B3 H3 114.3(11) . . ? B5 B3 H3 119.4(11) . . ? B7 B3 H3 123.8(11) . . ? Sn4 B3 H3 113.0(11) . . ? B11 B5 B8 61.04(15) . . ? B11 B5 C1 122.90(17) . . ? B8 B5 C1 105.38(15) . . ? B11 B5 B3 109.27(17) . . ? B8 B5 B3 58.54(13) . . ? C1 B5 B3 51.35(12) . . ? B11 B5 B9 56.88(14) . . ? B8 B5 B9 107.05(17) . . ? C1 B5 B9 80.74(14) . . ? B3 B5 B9 112.82(16) . . ? B11 B5 C2 94.29(14) . . ? B8 B5 C2 109.82(14) . . ? C1 B5 C2 34.23(9) . . ? B3 B5 C2 75.33(12) . . ? B9 B5 C2 46.55(10) . . ? B11 B5 H5 126.1(12) . . ? B8 B5 H5 125.1(13) . . ? C1 B5 H5 107.4(13) . . ? B3 B5 H5 117.2(12) . . ? B9 B5 H5 120.7(12) . . ? C2 B5 H5 122.1(13) . . ? C2 B6 B12 118.95(18) . . ? C2 B6 B10 115.56(18) . . ? B12 B6 B10 58.76(14) . . ? C2 B6 B9 64.24(14) . . ? B12 B6 B9 60.47(14) . . ? B10 B6 B9 103.91(16) . . ? C2 B6 Sn4 71.51(12) . . ? B12 B6 Sn4 114.11(15) . . ? B10 B6 Sn4 59.41(10) . . ? B9 B6 Sn4 117.60(14) . . ? C2 B6 H6 114.3(13) . . ? B12 B6 H6 113.4(13) . . ? B10 B6 H6 124.4(12) . . ? B9 B6 H6 118.8(12) . . ? Sn4 B6 H6 118.5(13) . . ? B13 B7 B8 60.57(13) . . ? B13 B7 B10 59.57(13) . . ? B8 B7 B10 108.71(17) . . ? B13 B7 B3 109.97(16) . . ? B8 B7 B3 58.37(13) . . ? B10 B7 B3 114.25(18) . . ? B13 B7 Sn4 129.08(15) . . ? B8 B7 Sn4 133.05(15) . . ? B10 B7 Sn4 71.06(11) . . ? B3 B7 Sn4 78.47(11) . . ? B13 B7 H7 120.8(12) . . ? B8 B7 H7 118.1(12) . . ? B10 B7 H7 123.8(12) . . ? B3 B7 H7 115.9(12) . . ? Sn4 B7 H7 95.8(12) . . ? B3 B8 B7 63.01(13) . . ? B3 B8 B13 113.13(16) . . ? B7 B8 B13 59.72(13) . . ? B3 B8 B5 61.81(13) . . ? B7 B8 B5 108.67(16) . . ? B13 B8 B5 108.45(18) . . ? B3 B8 B11 109.67(17) . . ? B7 B8 B11 106.13(17) . . ? B13 B8 B11 60.08(14) . . ? B5 B8 B11 58.24(14) . . ? B3 B8 H8 118.0(14) . . ? B7 B8 H8 122.2(13) . . ? B13 B8 H8 120.1(14) . . ? B5 B8 H8 121.8(13) . . ? B11 B8 H8 122.9(14) . . ? B11 B9 B12 60.03(15) . . ? B11 B9 C2 123.65(18) . . ? B12 B9 C2 102.56(16) . . ? B11 B9 B6 107.79(18) . . ? B12 B9 B6 57.05(13) . . ? C2 B9 B6 49.63(12) . . ? B11 B9 B5 56.41(14) . . ? B12 B9 B5 105.36(18) . . ? C2 B9 B5 83.82(14) . . ? B6 B9 B5 112.96(17) . . ? B11 B9 C1 95.45(15) . . ? B12 B9 C1 110.03(15) . . ? C2 B9 C1 36.36(9) . . ? B6 B9 C1 76.56(12) . . ? B5 B9 C1 47.49(10) . . ? B11 B9 H9 121.2(13) . . ? B12 B9 H9 122.2(13) . . ? C2 B9 H9 113.2(14) . . ? B6 B9 H9 120.1(13) . . ? B5 B9 H9 121.8(13) . . ? C1 B9 H9 125.9(13) . . ? B12 B10 B13 60.22(14) . . ? B12 B10 B7 108.71(16) . . ? B13 B10 B7 59.58(13) . . ? B12 B10 B6 58.41(14) . . ? B13 B10 B6 110.36(17) . . ? B7 B10 B6 115.86(17) . . ? B12 B10 Sn4 134.09(15) . . ? B13 B10 Sn4 124.86(15) . . ? B7 B10 Sn4 66.70(10) . . ? B6 B10 Sn4 81.83(11) . . ? B12 B10 H10 120.3(12) . . ? B13 B10 H10 122.3(13) . . ? B7 B10 H10 122.2(12) . . ? B6 B10 H10 115.0(12) . . ? Sn4 B10 H10 95.7(13) . . ? B5 B11 B9 66.71(15) . . ? B5 B11 B12 114.98(17) . . ? B9 B11 B12 61.97(15) . . ? B5 B11 B13 110.25(17) . . ? B9 B11 B13 110.94(17) . . ? B12 B11 B13 59.39(14) . . ? B5 B11 B8 60.72(14) . . ? B9 B11 B8 114.61(17) . . ? B12 B11 B8 109.67(16) . . ? B13 B11 B8 59.79(14) . . ? B5 B11 H11 118.2(13) . . ? B9 B11 H11 116.6(14) . . ? B12 B11 H11 118.9(13) . . ? B13 B11 H11 121.7(14) . . ? B8 B11 H11 121.0(13) . . ? B6 B12 B10 62.82(14) . . ? B6 B12 B13 113.96(18) . . ? B10 B12 B13 60.06(14) . . ? B6 B12 B11 110.62(17) . . ? B10 B12 B11 106.39(17) . . ? B13 B12 B11 60.37(14) . . ? B6 B12 B9 62.48(14) . . ? B10 B12 B9 108.36(17) . . ? B13 B12 B9 108.48(17) . . ? B11 B12 B9 57.99(14) . . ? B6 B12 H12 115.9(13) . . ? B10 B12 H12 121.4(12) . . ? B13 B12 H12 120.5(12) . . ? B11 B12 H12 124.0(12) . . ? B9 B12 H12 122.2(12) . . ? B7 B13 B10 60.86(14) . . ? B7 B13 B12 109.33(17) . . ? B10 B13 B12 59.72(14) . . ? B7 B13 B8 59.70(13) . . ? B10 B13 B8 109.04(17) . . ? B12 B13 B8 110.66(18) . . ? B7 B13 B11 106.14(17) . . ? B10 B13 B11 106.03(17) . . ? B12 B13 B11 60.24(14) . . ? B8 B13 B11 60.13(14) . . ? B7 B13 H13 118.5(13) . . ? B10 B13 H13 119.8(12) . . ? B12 B13 H13 122.1(13) . . ? B8 B13 H13 120.5(12) . . ? B11 B13 H13 126.9(12) . . ? C4 C3 C2 104.78(17) . . ? C4 C3 H3A 110.8 . . ? C2 C3 H3A 110.8 . . ? C4 C3 H3B 110.8 . . ? C2 C3 H3B 110.8 . . ? H3A C3 H3B 108.9 . . ? C3 C4 C5 103.29(17) . . ? C3 C4 H4A 111.1 . . ? C5 C4 H4A 111.1 . . ? C3 C4 H4B 111.1 . . ? C5 C4 H4B 111.1 . . ? H4A C4 H4B 109.1 . . ? C1 C5 C4 104.41(17) . . ? C1 C5 H5A 110.9 . . ? C4 C5 H5A 110.9 . . ? C1 C5 H5B 110.9 . . ? C4 C5 H5B 110.9 . . ? H5A C5 H5B 108.9 . . ? C40 N41 C51 118.15(19) . . ? C40 N41 Sn4 123.71(15) . . ? C51 N41 Sn4 117.67(13) . . ? C49 N42 C50 118.44(18) . . ? C49 N42 Sn4 123.32(14) . . ? C50 N42 Sn4 117.87(13) . . ? N41 C40 C41 123.1(2) . . ? N41 C40 H40 118.4 . . ? C41 C40 H40 118.4 . . ? C42 C41 C40 118.9(2) . . ? C42 C41 H41 120.5 . . ? C40 C41 H41 120.5 . . ? C41 C42 C43 119.9(2) . . ? C41 C42 H42 120.1 . . ? C43 C42 H42 120.1 . . ? C42 C43 C51 117.7(2) . . ? C42 C43 C44 123.4(2) . . ? C51 C43 C44 118.9(2) . . ? C45 C44 C43 121.3(2) . . ? C45 C44 H44 119.3 . . ? C43 C44 H44 119.3 . . ? C44 C45 C46 121.4(2) . . ? C44 C45 H45 119.3 . . ? C46 C45 H45 119.3 . . ? C47 C46 C50 117.6(2) . . ? C47 C46 C45 123.6(2) . . ? C50 C46 C45 118.8(2) . . ? C48 C47 C46 119.6(2) . . ? C48 C47 H47 120.2 . . ? C46 C47 H47 120.2 . . ? C47 C48 C49 119.2(2) . . ? C47 C48 H48 120.4 . . ? C49 C48 H48 120.4 . . ? N42 C49 C48 123.0(2) . . ? N42 C49 H49 118.5 . . ? C48 C49 H49 118.5 . . ? N42 C50 C46 122.09(19) . . ? N42 C50 C51 117.89(18) . . ? C46 C50 C51 120.01(19) . . ? N41 C51 C43 122.22(19) . . ? N41 C51 C50 118.32(18) . . ? C43 C51 C50 119.46(19) . . ? 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 N42 Sn4 C1 C2 175.82(11) . . . . ? B7 Sn4 C1 C2 106.23(13) . . . . ? N41 Sn4 C1 C2 80.6(2) . . . . ? B10 Sn4 C1 C2 62.60(12) . . . . ? B3 Sn4 C1 C2 138.28(18) . . . . ? B6 Sn4 C1 C2 25.89(12) . . . . ? N42 Sn4 C1 C5 -80.17(16) . . . . ? B7 Sn4 C1 C5 -149.76(17) . . . . ? N41 Sn4 C1 C5 -175.41(15) . . . . ? B10 Sn4 C1 C5 166.61(17) . . . . ? B3 Sn4 C1 C5 -117.7(2) . . . . ? C2 Sn4 C1 C5 104.0(2) . . . . ? B6 Sn4 C1 C5 129.91(18) . . . . ? N42 Sn4 C1 B3 37.54(13) . . . . ? B7 Sn4 C1 B3 -32.05(12) . . . . ? N41 Sn4 C1 B3 -57.7(2) . . . . ? B10 Sn4 C1 B3 -75.68(13) . . . . ? C2 Sn4 C1 B3 -138.28(18) . . . . ? B6 Sn4 C1 B3 -112.39(14) . . . . ? N42 Sn4 C1 B5 81.61(15) . . . . ? B7 Sn4 C1 B5 12.02(15) . . . . ? N41 Sn4 C1 B5 -13.6(3) . . . . ? B10 Sn4 C1 B5 -31.61(15) . . . . ? B3 Sn4 C1 B5 44.08(15) . . . . ? C2 Sn4 C1 B5 -94.20(18) . . . . ? B6 Sn4 C1 B5 -68.31(15) . . . . ? N42 Sn4 C1 B9 134.84(9) . . . . ? B7 Sn4 C1 B9 65.26(11) . . . . ? N41 Sn4 C1 B9 39.6(2) . . . . ? B10 Sn4 C1 B9 21.62(10) . . . . ? B3 Sn4 C1 B9 97.31(15) . . . . ? C2 Sn4 C1 B9 -40.97(12) . . . . ? B6 Sn4 C1 B9 -15.08(9) . . . . ? C5 C1 C2 C3 -2.9(2) . . . . ? B3 C1 C2 C3 166.30(19) . . . . ? B5 C1 C2 C3 -126.98(17) . . . . ? B9 C1 C2 C3 -124.4(2) . . . . ? Sn4 C1 C2 C3 113.12(14) . . . . ? C5 C1 C2 B6 -175.52(19) . . . . ? B3 C1 C2 B6 -6.3(3) . . . . ? B5 C1 C2 B6 60.4(2) . . . . ? B9 C1 C2 B6 63.1(2) . . . . ? Sn4 C1 C2 B6 -59.46(19) . . . . ? C5 C1 C2 B9 121.43(17) . . . . ? B3 C1 C2 B9 -69.3(2) . . . . ? B5 C1 C2 B9 -2.61(17) . . . . ? Sn4 C1 C2 B9 -122.51(12) . . . . ? C5 C1 C2 B5 124.0(2) . . . . ? B3 C1 C2 B5 -66.7(2) . . . . ? B9 C1 C2 B5 2.61(17) . . . . ? Sn4 C1 C2 B5 -119.91(13) . . . . ? C5 C1 C2 Sn4 -116.06(15) . . . . ? B3 C1 C2 Sn4 53.18(19) . . . . ? B5 C1 C2 Sn4 119.91(13) . . . . ? B9 C1 C2 Sn4 122.51(12) . . . . ? N42 Sn4 C2 C1 -6.65(17) . . . . ? B7 Sn4 C2 C1 -64.60(12) . . . . ? N41 Sn4 C2 C1 -146.46(11) . . . . ? B10 Sn4 C2 C1 -107.40(13) . . . . ? B3 Sn4 C2 C1 -25.19(11) . . . . ? B6 Sn4 C2 C1 -135.87(18) . . . . ? N42 Sn4 C2 C3 -109.17(16) . . . . ? B7 Sn4 C2 C3 -167.13(16) . . . . ? N41 Sn4 C2 C3 111.02(16) . . . . ? B10 Sn4 C2 C3 150.08(17) . . . . ? B3 Sn4 C2 C3 -127.72(17) . . . . ? C1 Sn4 C2 C3 -102.52(19) . . . . ? B6 Sn4 C2 C3 121.6(2) . . . . ? N42 Sn4 C2 B6 129.22(13) . . . . ? B7 Sn4 C2 B6 71.27(13) . . . . ? N41 Sn4 C2 B6 -10.59(16) . . . . ? B10 Sn4 C2 B6 28.47(12) . . . . ? B3 Sn4 C2 B6 110.68(14) . . . . ? C1 Sn4 C2 B6 135.87(18) . . . . ? N42 Sn4 C2 B9 78.83(18) . . . . ? B7 Sn4 C2 B9 20.88(15) . . . . ? N41 Sn4 C2 B9 -60.98(18) . . . . ? B10 Sn4 C2 B9 -21.92(14) . . . . ? B3 Sn4 C2 B9 60.29(15) . . . . ? C1 Sn4 C2 B9 85.48(17) . . . . ? B6 Sn4 C2 B9 -50.39(16) . . . . ? N42 Sn4 C2 B5 31.63(15) . . . . ? B7 Sn4 C2 B5 -26.32(9) . . . . ? N41 Sn4 C2 B5 -108.18(11) . . . . ? B10 Sn4 C2 B5 -69.12(10) . . . . ? B3 Sn4 C2 B5 13.09(9) . . . . ? C1 Sn4 C2 B5 38.28(11) . . . . ? B6 Sn4 C2 B5 -97.59(14) . . . . ? C2 C1 B3 B8 57.7(3) . . . . ? C5 C1 B3 B8 -134.4(2) . . . . ? B5 C1 B3 B8 -26.62(17) . . . . ? B9 C1 B3 B8 11.6(2) . . . . ? Sn4 C1 B3 B8 112.46(17) . . . . ? C2 C1 B3 B5 84.3(2) . . . . ? C5 C1 B3 B5 -107.7(2) . . . . ? B9 C1 B3 B5 38.25(13) . . . . ? Sn4 C1 B3 B5 139.08(12) . . . . ? C2 C1 B3 B7 -8.8(3) . . . . ? C5 C1 B3 B7 159.16(18) . . . . ? B5 C1 B3 B7 -93.09(18) . . . . ? B9 C1 B3 B7 -54.85(18) . . . . ? Sn4 C1 B3 B7 45.99(14) . . . . ? C2 C1 B3 Sn4 -54.75(19) . . . . ? C5 C1 B3 Sn4 113.17(18) . . . . ? B5 C1 B3 Sn4 -139.08(12) . . . . ? B9 C1 B3 Sn4 -100.84(10) . . . . ? N42 Sn4 B3 C1 -146.85(12) . . . . ? B7 Sn4 B3 C1 132.06(17) . . . . ? N41 Sn4 B3 C1 156.32(10) . . . . ? B10 Sn4 B3 C1 94.35(13) . . . . ? C2 Sn4 B3 C1 22.80(10) . . . . ? B6 Sn4 B3 C1 53.45(12) . . . . ? N42 Sn4 B3 B8 99.44(15) . . . . ? B7 Sn4 B3 B8 18.34(14) . . . . ? N41 Sn4 B3 B8 42.61(19) . . . . ? B10 Sn4 B3 B8 -19.37(15) . . . . ? C1 Sn4 B3 B8 -113.7(2) . . . . ? C2 Sn4 B3 B8 -90.92(16) . . . . ? B6 Sn4 B3 B8 -60.27(15) . . . . ? N42 Sn4 B3 B5 168.90(16) . . . . ? B7 Sn4 B3 B5 87.81(19) . . . . ? N41 Sn4 B3 B5 112.07(16) . . . . ? B10 Sn4 B3 B5 50.09(16) . . . . ? C1 Sn4 B3 B5 -44.25(15) . . . . ? C2 Sn4 B3 B5 -21.45(14) . . . . ? B6 Sn4 B3 B5 9.20(15) . . . . ? N42 Sn4 B3 B7 81.09(12) . . . . ? N41 Sn4 B3 B7 24.26(15) . . . . ? B10 Sn4 B3 B7 -37.71(12) . . . . ? C1 Sn4 B3 B7 -132.06(17) . . . . ? C2 Sn4 B3 B7 -109.26(13) . . . . ? B6 Sn4 B3 B7 -78.61(12) . . . . ? C2 C1 B5 B11 -37.6(3) . . . . ? C5 C1 B5 B11 -155.6(2) . . . . ? B3 C1 B5 B11 89.2(2) . . . . ? B9 C1 B5 B11 -40.12(18) . . . . ? Sn4 C1 B5 B11 42.4(3) . . . . ? C2 C1 B5 B8 -102.76(19) . . . . ? C5 C1 B5 B8 139.24(19) . . . . ? B3 C1 B5 B8 24.04(16) . . . . ? B9 C1 B5 B8 -105.27(18) . . . . ? Sn4 C1 B5 B8 -22.8(2) . . . . ? C2 C1 B5 B3 -126.80(19) . . . . ? C5 C1 B5 B3 115.2(2) . . . . ? B9 C1 B5 B3 -129.31(17) . . . . ? Sn4 C1 B5 B3 -46.84(14) . . . . ? C2 C1 B5 B9 2.51(17) . . . . ? C5 C1 B5 B9 -115.49(19) . . . . ? B3 C1 B5 B9 129.31(17) . . . . ? Sn4 C1 B5 B9 82.48(15) . . . . ? C5 C1 B5 C2 -118.0(2) . . . . ? B3 C1 B5 C2 126.80(19) . . . . ? B9 C1 B5 C2 -2.51(17) . . . . ? Sn4 C1 B5 C2 79.97(15) . . . . ? C1 B3 B5 B11 -117.20(19) . . . . ? B8 B3 B5 B11 35.38(16) . . . . ? B7 B3 B5 B11 -4.7(2) . . . . ? Sn4 B3 B5 B11 -68.3(2) . . . . ? C1 B3 B5 B8 -152.58(18) . . . . ? B7 B3 B5 B8 -40.09(15) . . . . ? Sn4 B3 B5 B8 -103.69(17) . . . . ? B8 B3 B5 C1 152.58(18) . . . . ? B7 B3 B5 C1 112.49(18) . . . . ? Sn4 B3 B5 C1 48.89(14) . . . . ? C1 B3 B5 B9 -55.94(18) . . . . ? B8 B3 B5 B9 96.64(19) . . . . ? B7 B3 B5 B9 56.5(2) . . . . ? Sn4 B3 B5 B9 -7.0(2) . . . . ? C1 B3 B5 C2 -27.75(11) . . . . ? B8 B3 B5 C2 124.83(14) . . . . ? B7 B3 B5 C2 84.74(14) . . . . ? Sn4 B3 B5 C2 21.14(14) . . . . ? C1 C2 B5 B11 149.1(2) . . . . ? C3 C2 B5 B11 -134.9(2) . . . . ? B6 C2 B5 B11 13.08(18) . . . . ? B9 C2 B5 B11 -34.33(16) . . . . ? Sn4 C2 B5 B11 91.37(13) . . . . ? C1 C2 B5 B8 88.4(2) . . . . ? C3 C2 B5 B8 164.35(19) . . . . ? B6 C2 B5 B8 -47.64(19) . . . . ? B9 C2 B5 B8 -95.05(19) . . . . ? Sn4 C2 B5 B8 30.66(16) . . . . ? C3 C2 B5 C1 76.0(2) . . . . ? B6 C2 B5 C1 -136.0(2) . . . . ? B9 C2 B5 C1 176.6(2) . . . . ? Sn4 C2 B5 C1 -57.71(15) . . . . ? C1 C2 B5 B3 40.27(16) . . . . ? C3 C2 B5 B3 116.2(2) . . . . ? B6 C2 B5 B3 -95.73(17) . . . . ? B9 C2 B5 B3 -143.15(19) . . . . ? Sn4 C2 B5 B3 -17.44(12) . . . . ? C1 C2 B5 B9 -176.6(2) . . . . ? C3 C2 B5 B9 -100.6(2) . . . . ? B6 C2 B5 B9 47.41(17) . . . . ? Sn4 C2 B5 B9 125.70(15) . . . . ? C1 C2 B6 B12 -49.5(3) . . . . ? C3 C2 B6 B12 139.0(2) . . . . ? B9 C2 B6 B12 26.84(19) . . . . ? B5 C2 B6 B12 -11.0(2) . . . . ? Sn4 C2 B6 B12 -107.90(19) . . . . ? C1 C2 B6 B10 17.4(3) . . . . ? C3 C2 B6 B10 -154.10(18) . . . . ? B9 C2 B6 B10 93.74(18) . . . . ? B5 C2 B6 B10 55.90(18) . . . . ? Sn4 C2 B6 B10 -41.00(14) . . . . ? C1 C2 B6 B9 -76.4(2) . . . . ? C3 C2 B6 B9 112.2(2) . . . . ? B5 C2 B6 B9 -37.84(13) . . . . ? Sn4 C2 B6 B9 -134.73(12) . . . . ? C1 C2 B6 Sn4 58.38(19) . . . . ? C3 C2 B6 Sn4 -113.10(19) . . . . ? B9 C2 B6 Sn4 134.73(12) . . . . ? B5 C2 B6 Sn4 96.90(9) . . . . ? N42 Sn4 B6 C2 -105.78(16) . . . . ? B7 Sn4 B6 C2 -99.47(13) . . . . ? N41 Sn4 B6 C2 173.05(11) . . . . ? B10 Sn4 B6 C2 -136.56(17) . . . . ? B3 Sn4 B6 C2 -56.11(12) . . . . ? C1 Sn4 B6 C2 -24.46(10) . . . . ? N42 Sn4 B6 B12 8.4(2) . . . . ? B7 Sn4 B6 B12 14.70(14) . . . . ? N41 Sn4 B6 B12 -72.78(15) . . . . ? B10 Sn4 B6 B12 -22.39(14) . . . . ? B3 Sn4 B6 B12 58.06(14) . . . . ? C1 Sn4 B6 B12 89.71(15) . . . . ? C2 Sn4 B6 B12 114.17(19) . . . . ? N42 Sn4 B6 B10 30.78(19) . . . . ? B7 Sn4 B6 B10 37.09(11) . . . . ? N41 Sn4 B6 B10 -50.38(12) . . . . ? B3 Sn4 B6 B10 80.46(12) . . . . ? C1 Sn4 B6 B10 112.11(12) . . . . ? C2 Sn4 B6 B10 136.56(17) . . . . ? N42 Sn4 B6 B9 -59.6(2) . . . . ? B7 Sn4 B6 B9 -53.26(15) . . . . ? N41 Sn4 B6 B9 -140.73(15) . . . . ? B10 Sn4 B6 B9 -90.35(18) . . . . ? B3 Sn4 B6 B9 -9.89(15) . . . . ? C1 Sn4 B6 B9 21.76(14) . . . . ? C2 Sn4 B6 B9 46.22(15) . . . . ? C1 B3 B7 B13 74.6(2) . . . . ? B8 B3 B7 B13 -33.11(17) . . . . ? B5 B3 B7 B13 7.5(2) . . . . ? Sn4 B3 B7 B13 127.62(17) . . . . ? C1 B3 B7 B8 107.7(2) . . . . ? B5 B3 B7 B8 40.62(16) . . . . ? Sn4 B3 B7 B8 160.73(15) . . . . ? C1 B3 B7 B10 9.9(2) . . . . ? B8 B3 B7 B10 -97.80(19) . . . . ? B5 B3 B7 B10 -57.2(2) . . . . ? Sn4 B3 B7 B10 62.92(13) . . . . ? C1 B3 B7 Sn4 -53.04(16) . . . . ? B8 B3 B7 Sn4 -160.73(15) . . . . ? B5 B3 B7 Sn4 -120.11(14) . . . . ? N42 Sn4 B7 B13 157.35(19) . . . . ? N41 Sn4 B7 B13 90.92(18) . . . . ? B10 Sn4 B7 B13 14.41(16) . . . . ? B3 Sn4 B7 B13 -106.5(2) . . . . ? C1 Sn4 B7 B13 -80.49(19) . . . . ? C2 Sn4 B7 B13 -51.47(18) . . . . ? B6 Sn4 B7 B13 -19.76(17) . . . . ? N42 Sn4 B7 B8 -118.8(2) . . . . ? N41 Sn4 B7 B8 174.8(2) . . . . ? B10 Sn4 B7 B8 98.3(2) . . . . ? B3 Sn4 B7 B8 -22.62(17) . . . . ? C1 Sn4 B7 B8 3.35(19) . . . . ? C2 Sn4 B7 B8 32.4(2) . . . . ? B6 Sn4 B7 B8 64.1(2) . . . . ? N42 Sn4 B7 B10 142.94(12) . . . . ? N41 Sn4 B7 B10 76.51(12) . . . . ? B3 Sn4 B7 B10 -120.87(16) . . . . ? C1 Sn4 B7 B10 -94.90(12) . . . . ? C2 Sn4 B7 B10 -65.88(11) . . . . ? B6 Sn4 B7 B10 -34.18(11) . . . . ? N42 Sn4 B7 B3 -96.19(11) . . . . ? N41 Sn4 B7 B3 -162.62(11) . . . . ? B10 Sn4 B7 B3 120.87(16) . . . . ? C1 Sn4 B7 B3 25.97(10) . . . . ? C2 Sn4 B7 B3 54.99(11) . . . . ? B6 Sn4 B7 B3 86.69(12) . . . . ? C1 B3 B8 B7 -105.2(2) . . . . ? B5 B3 B8 B7 -132.90(18) . . . . ? Sn4 B3 B8 B7 -18.72(14) . . . . ? C1 B3 B8 B13 -71.6(2) . . . . ? B5 B3 B8 B13 -99.3(2) . . . . ? B7 B3 B8 B13 33.61(17) . . . . ? Sn4 B3 B8 B13 14.9(2) . . . . ? C1 B3 B8 B5 27.71(18) . . . . ? B7 B3 B8 B5 132.90(18) . . . . ? Sn4 B3 B8 B5 114.18(16) . . . . ? C1 B3 B8 B11 -6.6(2) . . . . ? B5 B3 B8 B11 -34.33(16) . . . . ? B7 B3 B8 B11 98.57(18) . . . . ? Sn4 B3 B8 B11 79.85(18) . . . . ? B13 B7 B8 B3 143.89(18) . . . . ? B10 B7 B8 B3 107.49(18) . . . . ? Sn4 B7 B8 B3 26.3(2) . . . . ? B10 B7 B8 B13 -36.39(16) . . . . ? B3 B7 B8 B13 -143.89(18) . . . . ? Sn4 B7 B8 B13 -117.6(2) . . . . ? B13 B7 B8 B5 100.93(19) . . . . ? B10 B7 B8 B5 64.5(2) . . . . ? B3 B7 B8 B5 -42.96(16) . . . . ? Sn4 B7 B8 B5 -16.7(3) . . . . ? B13 B7 B8 B11 39.65(16) . . . . ? B10 B7 B8 B11 3.3(2) . . . . ? B3 B7 B8 B11 -104.24(18) . . . . ? Sn4 B7 B8 B11 -78.0(2) . . . . ? B11 B5 B8 B3 -141.35(17) . . . . ? C1 B5 B8 B3 -21.90(15) . . . . ? B9 B5 B8 B3 -106.73(17) . . . . ? C2 B5 B8 B3 -57.58(14) . . . . ? B11 B5 B8 B7 -97.80(18) . . . . ? C1 B5 B8 B7 21.6(2) . . . . ? B3 B5 B8 B7 43.55(16) . . . . ? B9 B5 B8 B7 -63.2(2) . . . . ? C2 B5 B8 B7 -14.0(2) . . . . ? B11 B5 B8 B13 -34.43(15) . . . . ? C1 B5 B8 B13 85.02(19) . . . . ? B3 B5 B8 B13 106.92(17) . . . . ? B9 B5 B8 B13 0.2(2) . . . . ? C2 B5 B8 B13 49.34(18) . . . . ? C1 B5 B8 B11 119.45(18) . . . . ? B3 B5 B8 B11 141.35(17) . . . . ? B9 B5 B8 B11 34.62(14) . . . . ? C2 B5 B8 B11 83.77(15) . . . . ? C1 C2 B9 B11 44.6(2) . . . . ? C3 C2 B9 B11 158.4(2) . . . . ? B6 C2 B9 B11 -85.2(2) . . . . ? B5 C2 B9 B11 42.21(18) . . . . ? Sn4 C2 B9 B11 -29.9(3) . . . . ? C1 C2 B9 B12 106.82(18) . . . . ? C3 C2 B9 B12 -139.39(19) . . . . ? B6 C2 B9 B12 -22.98(17) . . . . ? B5 C2 B9 B12 104.41(19) . . . . ? Sn4 C2 B9 B12 32.2(2) . . . . ? C1 C2 B9 B6 129.80(19) . . . . ? C3 C2 B9 B6 -116.4(2) . . . . ? B5 C2 B9 B6 127.38(18) . . . . ? Sn4 C2 B9 B6 55.22(15) . . . . ? C1 C2 B9 B5 2.42(16) . . . . ? C3 C2 B9 B5 116.21(19) . . . . ? B6 C2 B9 B5 -127.38(18) . . . . ? Sn4 C2 B9 B5 -72.16(16) . . . . ? C3 C2 B9 C1 113.8(2) . . . . ? B6 C2 B9 C1 -129.80(19) . . . . ? B5 C2 B9 C1 -2.42(16) . . . . ? Sn4 C2 B9 C1 -74.58(15) . . . . ? C2 B6 B9 B11 119.4(2) . . . . ? B12 B6 B9 B11 -33.59(17) . . . . ? B10 B6 B9 B11 7.4(2) . . . . ? Sn4 B6 B9 B11 69.9(2) . . . . ? C2 B6 B9 B12 153.0(2) . . . . ? B10 B6 B9 B12 41.04(16) . . . . ? Sn4 B6 B9 B12 103.51(17) . . . . ? B12 B6 B9 C2 -153.0(2) . . . . ? B10 B6 B9 C2 -111.96(19) . . . . ? Sn4 B6 B9 C2 -49.49(14) . . . . ? C2 B6 B9 B5 59.09(18) . . . . ? B12 B6 B9 B5 -93.9(2) . . . . ? B10 B6 B9 B5 -52.9(2) . . . . ? Sn4 B6 B9 B5 9.6(2) . . . . ? C2 B6 B9 C1 27.93(11) . . . . ? B12 B6 B9 C1 -125.07(15) . . . . ? B10 B6 B9 C1 -84.03(15) . . . . ? Sn4 B6 B9 C1 -21.56(13) . . . . ? B8 B5 B9 B11 -36.40(15) . . . . ? C1 B5 B9 B11 -139.76(17) . . . . ? B3 B5 B9 B11 -98.81(19) . . . . ? C2 B5 B9 B11 -137.82(17) . . . . ? B11 B5 B9 B12 36.46(15) . . . . ? B8 B5 B9 B12 0.1(2) . . . . ? C1 B5 B9 B12 -103.30(16) . . . . ? B3 B5 B9 B12 -62.3(2) . . . . ? C2 B5 B9 B12 -101.36(17) . . . . ? B11 B5 B9 C2 137.82(17) . . . . ? B8 B5 B9 C2 101.42(16) . . . . ? C1 B5 B9 C2 -1.94(13) . . . . ? B3 B5 B9 C2 39.01(19) . . . . ? B11 B5 B9 B6 96.7(2) . . . . ? B8 B5 B9 B6 60.3(2) . . . . ? C1 B5 B9 B6 -43.05(19) . . . . ? B3 B5 B9 B6 -2.1(3) . . . . ? C2 B5 B9 B6 -41.11(14) . . . . ? B11 B5 B9 C1 139.76(17) . . . . ? B8 B5 B9 C1 103.36(16) . . . . ? B3 B5 B9 C1 40.96(14) . . . . ? C2 B5 B9 C1 1.94(13) . . . . ? C2 C1 B9 B11 -144.0(2) . . . . ? C5 C1 B9 B11 131.54(19) . . . . ? B3 C1 B9 B11 -12.89(18) . . . . ? B5 C1 B9 B11 32.72(15) . . . . ? Sn4 C1 B9 B11 -86.75(14) . . . . ? C2 C1 B9 B12 -83.98(19) . . . . ? C5 C1 B9 B12 -168.41(18) . . . . ? B3 C1 B9 B12 47.16(19) . . . . ? B5 C1 B9 B12 92.76(19) . . . . ? Sn4 C1 B9 B12 -26.70(16) . . . . ? C5 C1 B9 C2 -84.4(2) . . . . ? B3 C1 B9 C2 131.1(2) . . . . ? B5 C1 B9 C2 176.7(2) . . . . ? Sn4 C1 B9 C2 57.27(14) . . . . ? C2 C1 B9 B6 -37.00(15) . . . . ? C5 C1 B9 B6 -121.4(2) . . . . ? B3 C1 B9 B6 94.13(16) . . . . ? B5 C1 B9 B6 139.74(19) . . . . ? Sn4 C1 B9 B6 20.27(13) . . . . ? C2 C1 B9 B5 -176.7(2) . . . . ? C5 C1 B9 B5 98.8(2) . . . . ? B3 C1 B9 B5 -45.61(16) . . . . ? Sn4 C1 B9 B5 -119.47(14) . . . . ? B13 B7 B10 B12 -36.20(17) . . . . ? B8 B7 B10 B12 0.6(2) . . . . ? B3 B7 B10 B12 63.6(2) . . . . ? Sn4 B7 B10 B12 130.85(16) . . . . ? B8 B7 B10 B13 36.82(16) . . . . ? B3 B7 B10 B13 99.78(18) . . . . ? Sn4 B7 B10 B13 167.05(15) . . . . ? B13 B7 B10 B6 -99.43(19) . . . . ? B8 B7 B10 B6 -62.6(2) . . . . ? B3 B7 B10 B6 0.3(2) . . . . ? Sn4 B7 B10 B6 67.62(14) . . . . ? B13 B7 B10 Sn4 -167.05(15) . . . . ? B8 B7 B10 Sn4 -130.23(16) . . . . ? B3 B7 B10 Sn4 -67.27(13) . . . . ? C2 B6 B10 B12 -109.7(2) . . . . ? B9 B6 B10 B12 -41.92(16) . . . . ? Sn4 B6 B10 B12 -156.01(14) . . . . ? C2 B6 B10 B13 -77.9(2) . . . . ? B12 B6 B10 B13 31.77(17) . . . . ? B9 B6 B10 B13 -10.2(2) . . . . ? Sn4 B6 B10 B13 -124.24(17) . . . . ? C2 B6 B10 B7 -12.8(2) . . . . ? B12 B6 B10 B7 96.91(18) . . . . ? B9 B6 B10 B7 55.0(2) . . . . ? Sn4 B6 B10 B7 -59.09(13) . . . . ? C2 B6 B10 Sn4 46.29(16) . . . . ? B12 B6 B10 Sn4 156.01(14) . . . . ? B9 B6 B10 Sn4 114.08(14) . . . . ? N42 Sn4 B10 B12 -136.1(2) . . . . ? B7 Sn4 B10 B12 -94.0(2) . . . . ? N41 Sn4 B10 B12 162.6(2) . . . . ? B3 Sn4 B10 B12 -57.3(2) . . . . ? C1 Sn4 B10 B12 -23.5(2) . . . . ? C2 Sn4 B10 B12 5.51(19) . . . . ? B6 Sn4 B10 B12 28.84(18) . . . . ? N42 Sn4 B10 B13 -55.7(2) . . . . ? B7 Sn4 B10 B13 -13.62(16) . . . . ? N41 Sn4 B10 B13 -117.02(19) . . . . ? B3 Sn4 B10 B13 23.05(17) . . . . ? C1 Sn4 B10 B13 56.85(18) . . . . ? C2 Sn4 B10 B13 85.85(18) . . . . ? B6 Sn4 B10 B13 109.2(2) . . . . ? N42 Sn4 B10 B7 -42.10(13) . . . . ? N41 Sn4 B10 B7 -103.40(12) . . . . ? B3 Sn4 B10 B7 36.67(11) . . . . ? C1 Sn4 B10 B7 70.48(11) . . . . ? C2 Sn4 B10 B7 99.47(12) . . . . ? B6 Sn4 B10 B7 122.79(16) . . . . ? N42 Sn4 B10 B6 -164.89(10) . . . . ? B7 Sn4 B10 B6 -122.79(16) . . . . ? N41 Sn4 B10 B6 133.81(11) . . . . ? B3 Sn4 B10 B6 -86.12(11) . . . . ? C1 Sn4 B10 B6 -52.31(10) . . . . ? C2 Sn4 B10 B6 -23.32(10) . . . . ? B8 B5 B11 B9 139.57(16) . . . . ? C1 B5 B11 B9 49.4(2) . . . . ? B3 B5 B11 B9 105.21(18) . . . . ? C2 B5 B11 B9 29.26(12) . . . . ? B8 B5 B11 B12 99.5(2) . . . . ? C1 B5 B11 B12 9.3(3) . . . . ? B3 B5 B11 B12 65.1(2) . . . . ? B9 B5 B11 B12 -40.10(18) . . . . ? C2 B5 B11 B12 -10.8(2) . . . . ? B8 B5 B11 B13 34.75(16) . . . . ? C1 B5 B11 B13 -55.4(3) . . . . ? B3 B5 B11 B13 0.4(2) . . . . ? B9 B5 B11 B13 -104.83(19) . . . . ? C2 B5 B11 B13 -75.56(17) . . . . ? C1 B5 B11 B8 -90.2(2) . . . . ? B3 B5 B11 B8 -34.36(15) . . . . ? B9 B5 B11 B8 -139.57(16) . . . . ? C2 B5 B11 B8 -110.31(13) . . . . ? B12 B9 B11 B5 -138.59(17) . . . . ? C2 B9 B11 B5 -53.3(2) . . . . ? B6 B9 B11 B5 -106.19(18) . . . . ? C1 B9 B11 B5 -28.58(12) . . . . ? C2 B9 B11 B12 85.3(2) . . . . ? B6 B9 B11 B12 32.40(16) . . . . ? B5 B9 B11 B12 138.59(17) . . . . ? C1 B9 B11 B12 110.01(14) . . . . ? B12 B9 B11 B13 -34.78(17) . . . . ? C2 B9 B11 B13 50.5(3) . . . . ? B6 B9 B11 B13 -2.4(2) . . . . ? B5 B9 B11 B13 103.81(19) . . . . ? C1 B9 B11 B13 75.23(18) . . . . ? B12 B9 B11 B8 -100.12(19) . . . . ? C2 B9 B11 B8 -14.8(3) . . . . ? B6 B9 B11 B8 -67.7(2) . . . . ? B5 B9 B11 B8 38.47(17) . . . . ? C1 B9 B11 B8 9.9(2) . . . . ? B3 B8 B11 B5 35.77(16) . . . . ? B7 B8 B11 B5 102.30(17) . . . . ? B13 B8 B11 B5 141.77(17) . . . . ? B3 B8 B11 B9 -5.2(2) . . . . ? B7 B8 B11 B9 61.4(2) . . . . ? B13 B8 B11 B9 100.8(2) . . . . ? B5 B8 B11 B9 -40.93(18) . . . . ? B3 B8 B11 B12 -72.5(2) . . . . ? B7 B8 B11 B12 -6.0(2) . . . . ? B13 B8 B11 B12 33.50(16) . . . . ? B5 B8 B11 B12 -108.28(19) . . . . ? B3 B8 B11 B13 -106.00(18) . . . . ? B7 B8 B11 B13 -39.48(15) . . . . ? B5 B8 B11 B13 -141.77(17) . . . . ? C2 B6 B12 B10 104.0(2) . . . . ? B9 B6 B12 B10 131.81(18) . . . . ? Sn4 B6 B12 B10 22.55(13) . . . . ? C2 B6 B12 B13 71.3(3) . . . . ? B10 B6 B12 B13 -32.64(17) . . . . ? B9 B6 B12 B13 99.2(2) . . . . ? Sn4 B6 B12 B13 -10.1(2) . . . . ? C2 B6 B12 B11 5.6(3) . . . . ? B10 B6 B12 B11 -98.4(2) . . . . ? B9 B6 B12 B11 33.43(17) . . . . ? Sn4 B6 B12 B11 -75.83(19) . . . . ? C2 B6 B12 B9 -27.9(2) . . . . ? B10 B6 B12 B9 -131.81(18) . . . . ? Sn4 B6 B12 B9 -109.26(15) . . . . ? B13 B10 B12 B6 -145.34(18) . . . . ? B7 B10 B12 B6 -109.41(18) . . . . ? Sn4 B10 B12 B6 -34.1(2) . . . . ? B7 B10 B12 B13 35.93(16) . . . . ? B6 B10 B12 B13 145.34(18) . . . . ? Sn4 B10 B12 B13 111.3(2) . . . . ? B13 B10 B12 B11 -40.18(16) . . . . ? B7 B10 B12 B11 -4.2(2) . . . . ? B6 B10 B12 B11 105.16(19) . . . . ? Sn4 B10 B12 B11 71.1(2) . . . . ? B13 B10 B12 B9 -101.20(19) . . . . ? B7 B10 B12 B9 -65.3(2) . . . . ? B6 B10 B12 B9 44.14(16) . . . . ? Sn4 B10 B12 B9 10.1(3) . . . . ? B5 B11 B12 B6 6.9(3) . . . . ? B9 B11 B12 B6 -35.18(18) . . . . ? B13 B11 B12 B6 106.6(2) . . . . ? B8 B11 B12 B6 72.9(2) . . . . ? B5 B11 B12 B10 -59.6(2) . . . . ? B9 B11 B12 B10 -101.73(19) . . . . ? B13 B11 B12 B10 40.03(16) . . . . ? B8 B11 B12 B10 6.4(2) . . . . ? B5 B11 B12 B13 -99.7(2) . . . . ? B9 B11 B12 B13 -141.75(18) . . . . ? B8 B11 B12 B13 -33.65(16) . . . . ? B5 B11 B12 B9 42.09(19) . . . . ? B13 B11 B12 B9 141.75(18) . . . . ? B8 B11 B12 B9 108.10(19) . . . . ? B11 B9 B12 B6 142.55(18) . . . . ? C2 B9 B12 B6 20.76(15) . . . . ? B5 B9 B12 B6 107.70(17) . . . . ? C1 B9 B12 B6 57.92(15) . . . . ? B11 B9 B12 B10 98.24(19) . . . . ? C2 B9 B12 B10 -23.6(2) . . . . ? B6 B9 B12 B10 -44.31(17) . . . . ? B5 B9 B12 B10 63.4(2) . . . . ? C1 B9 B12 B10 13.6(2) . . . . ? B11 B9 B12 B13 34.57(16) . . . . ? C2 B9 B12 B13 -87.23(19) . . . . ? B6 B9 B12 B13 -107.99(19) . . . . ? B5 B9 B12 B13 -0.3(2) . . . . ? C1 B9 B12 B13 -50.07(19) . . . . ? C2 B9 B12 B11 -121.79(18) . . . . ? B6 B9 B12 B11 -142.55(18) . . . . ? B5 B9 B12 B11 -34.85(14) . . . . ? C1 B9 B12 B11 -84.63(16) . . . . ? B8 B7 B13 B10 -139.33(18) . . . . ? B3 B7 B13 B10 -107.05(19) . . . . ? Sn4 B7 B13 B10 -15.85(18) . . . . ? B8 B7 B13 B12 -103.18(19) . . . . ? B10 B7 B13 B12 36.15(17) . . . . ? B3 B7 B13 B12 -70.9(2) . . . . ? Sn4 B7 B13 B12 20.3(3) . . . . ? B10 B7 B13 B8 139.33(18) . . . . ? B3 B7 B13 B8 32.27(16) . . . . ? Sn4 B7 B13 B8 123.5(2) . . . . ? B8 B7 B13 B11 -39.67(16) . . . . ? B10 B7 B13 B11 99.65(18) . . . . ? B3 B7 B13 B11 -7.4(2) . . . . ? Sn4 B7 B13 B11 83.8(2) . . . . ? B12 B10 B13 B7 139.87(18) . . . . ? B6 B10 B13 B7 108.75(19) . . . . ? Sn4 B10 B13 B7 14.53(16) . . . . ? B7 B10 B13 B12 -139.87(18) . . . . ? B6 B10 B13 B12 -31.11(17) . . . . ? Sn4 B10 B13 B12 -125.3(2) . . . . ? B12 B10 B13 B8 103.34(19) . . . . ? B7 B10 B13 B8 -36.53(17) . . . . ? B6 B10 B13 B8 72.2(2) . . . . ? Sn4 B10 B13 B8 -22.0(3) . . . . ? B12 B10 B13 B11 40.02(16) . . . . ? B7 B10 B13 B11 -99.85(18) . . . . ? B6 B10 B13 B11 8.9(2) . . . . ? Sn4 B10 B13 B11 -85.3(2) . . . . ? B6 B12 B13 B7 -3.0(2) . . . . ? B10 B12 B13 B7 -36.63(16) . . . . ? B11 B12 B13 B7 97.98(18) . . . . ? B9 B12 B13 B7 64.4(2) . . . . ? B6 B12 B13 B10 33.62(17) . . . . ? B11 B12 B13 B10 134.60(17) . . . . ? B9 B12 B13 B10 101.00(18) . . . . ? B6 B12 B13 B8 -67.0(2) . . . . ? B10 B12 B13 B8 -100.58(18) . . . . ? B11 B12 B13 B8 34.02(15) . . . . ? B9 B12 B13 B8 0.4(2) . . . . ? B6 B12 B13 B11 -101.0(2) . . . . ? B10 B12 B13 B11 -134.60(17) . . . . ? B9 B12 B13 B11 -33.61(16) . . . . ? B3 B8 B13 B7 -34.83(18) . . . . ? B5 B8 B13 B7 -101.31(17) . . . . ? B11 B8 B13 B7 -134.99(17) . . . . ? B3 B8 B13 B10 2.2(3) . . . . ? B7 B8 B13 B10 37.03(17) . . . . ? B5 B8 B13 B10 -64.3(2) . . . . ? B11 B8 B13 B10 -97.96(19) . . . . ? B3 B8 B13 B12 66.1(2) . . . . ? B7 B8 B13 B12 100.92(18) . . . . ? B5 B8 B13 B12 -0.4(2) . . . . ? B11 B8 B13 B12 -34.07(16) . . . . ? B3 B8 B13 B11 100.2(2) . . . . ? B7 B8 B13 B11 134.99(17) . . . . ? B5 B8 B13 B11 33.69(15) . . . . ? B5 B11 B13 B7 4.4(2) . . . . ? B9 B11 B13 B7 -67.6(2) . . . . ? B12 B11 B13 B7 -103.39(18) . . . . ? B8 B11 B13 B7 39.47(15) . . . . ? B5 B11 B13 B10 68.0(2) . . . . ? B9 B11 B13 B10 -4.0(2) . . . . ? B12 B11 B13 B10 -39.77(16) . . . . ? B8 B11 B13 B10 103.09(18) . . . . ? B5 B11 B13 B12 107.74(19) . . . . ? B9 B11 B13 B12 35.81(17) . . . . ? B8 B11 B13 B12 142.86(17) . . . . ? B5 B11 B13 B8 -35.12(16) . . . . ? B9 B11 B13 B8 -107.05(19) . . . . ? B12 B11 B13 B8 -142.86(17) . . . . ? C1 C2 C3 C4 22.4(2) . . . . ? B6 C2 C3 C4 -164.64(19) . . . . ? B9 C2 C3 C4 -84.3(2) . . . . ? B5 C2 C3 C4 -23.6(3) . . . . ? Sn4 C2 C3 C4 103.56(16) . . . . ? C2 C3 C4 C5 -32.4(2) . . . . ? C2 C1 C5 C4 -17.4(2) . . . . ? B3 C1 C5 C4 172.63(18) . . . . ? B5 C1 C5 C4 96.1(2) . . . . ? B9 C1 C5 C4 35.2(2) . . . . ? Sn4 C1 C5 C4 -101.34(17) . . . . ? C3 C4 C5 C1 30.5(2) . . . . ? N42 Sn4 N41 C40 -179.83(18) . . . . ? B7 Sn4 N41 C40 -98.99(17) . . . . ? B10 Sn4 N41 C40 -57.96(17) . . . . ? B3 Sn4 N41 C40 -114.70(17) . . . . ? C1 Sn4 N41 C40 -75.5(2) . . . . ? C2 Sn4 N41 C40 -23.1(2) . . . . ? B6 Sn4 N41 C40 -28.99(18) . . . . ? N42 Sn4 N41 C51 8.25(13) . . . . ? B7 Sn4 N41 C51 89.08(15) . . . . ? B10 Sn4 N41 C51 130.11(15) . . . . ? B3 Sn4 N41 C51 73.37(17) . . . . ? C1 Sn4 N41 C51 112.59(19) . . . . ? C2 Sn4 N41 C51 164.96(12) . . . . ? B6 Sn4 N41 C51 159.08(14) . . . . ? B7 Sn4 N42 C49 81.07(16) . . . . ? N41 Sn4 N42 C49 179.27(17) . . . . ? B10 Sn4 N42 C49 108.04(16) . . . . ? B3 Sn4 N42 C49 40.33(16) . . . . ? C1 Sn4 N42 C49 21.07(17) . . . . ? C2 Sn4 N42 C49 24.7(2) . . . . ? B6 Sn4 N42 C49 87.0(2) . . . . ? B7 Sn4 N42 C50 -106.02(15) . . . . ? N41 Sn4 N42 C50 -7.82(13) . . . . ? B10 Sn4 N42 C50 -79.05(15) . . . . ? B3 Sn4 N42 C50 -146.76(14) . . . . ? C1 Sn4 N42 C50 -166.02(13) . . . . ? C2 Sn4 N42 C50 -162.38(13) . . . . ? B6 Sn4 N42 C50 -100.07(18) . . . . ? C51 N41 C40 C41 -1.0(3) . . . . ? Sn4 N41 C40 C41 -172.94(16) . . . . ? N41 C40 C41 C42 1.4(3) . . . . ? C40 C41 C42 C43 -0.5(3) . . . . ? C41 C42 C43 C51 -0.6(3) . . . . ? C41 C42 C43 C44 179.2(2) . . . . ? C42 C43 C44 C45 178.4(2) . . . . ? C51 C43 C44 C45 -1.7(3) . . . . ? C43 C44 C45 C46 0.3(3) . . . . ? C44 C45 C46 C47 -179.5(2) . . . . ? C44 C45 C46 C50 1.2(3) . . . . ? C50 C46 C47 C48 0.6(3) . . . . ? C45 C46 C47 C48 -178.64(19) . . . . ? C46 C47 C48 C49 0.3(3) . . . . ? C50 N42 C49 C48 0.2(3) . . . . ? Sn4 N42 C49 C48 173.10(16) . . . . ? C47 C48 C49 N42 -0.8(3) . . . . ? C49 N42 C50 C46 0.8(3) . . . . ? Sn4 N42 C50 C46 -172.47(14) . . . . ? C49 N42 C50 C51 -179.78(18) . . . . ? Sn4 N42 C50 C51 7.0(2) . . . . ? C47 C46 C50 N42 -1.2(3) . . . . ? C45 C46 C50 N42 178.09(18) . . . . ? C47 C46 C50 C51 179.37(18) . . . . ? C45 C46 C50 C51 -1.3(3) . . . . ? C40 N41 C51 C43 -0.2(3) . . . . ? Sn4 N41 C51 C43 172.17(14) . . . . ? C40 N41 C51 C50 179.41(18) . . . . ? Sn4 N41 C51 C50 -8.2(2) . . . . ? C42 C43 C51 N41 1.0(3) . . . . ? C44 C43 C51 N41 -178.80(18) . . . . ? C42 C43 C51 C50 -178.58(18) . . . . ? C44 C43 C51 C50 1.6(3) . . . . ? N42 C50 C51 N41 0.9(3) . . . . ? C46 C50 C51 N41 -179.71(17) . . . . ? N42 C50 C51 C43 -179.51(17) . . . . ? C46 C50 C51 C43 -0.1(3) . . . . ? _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.307 _refine_diff_density_min -1.411 _refine_diff_density_rms 0.123 data_4 _database_code_depnum_ccdc_archive 'CCDC 751647' _audit_creation_method SHELXL-97 _chemical_name_systematic ; 2009-05-08 # Formatted by publCIF ; _chemical_name_common 2009-05-08 _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C27 H32 B10 N2 Sn' _chemical_formula_weight 611.34 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 Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 7.58370(10) _cell_length_b 37.9500(8) _cell_length_c 19.5831(4) _cell_angle_alpha 90.00 _cell_angle_beta 96.6860(10) _cell_angle_gamma 90.00 _cell_volume 5597.71(18) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9859 _cell_measurement_theta_min 2.3885 _cell_measurement_theta_max 23.3915 _exptl_crystal_description needle _exptl_crystal_colour yellow _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.451 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2464 _exptl_absorpt_coefficient_mu 0.935 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6837 _exptl_absorpt_correction_T_max 0.9123 _exptl_absorpt_process_details 'SADABS, Bruker (2004)' _exptl_special_details ; 2009-05-08 # Formatted by publCIF ; _diffrn_ambient_temperature 100(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 X8 APEX 2' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 77776 _diffrn_reflns_av_R_equivalents 0.0712 _diffrn_reflns_av_sigmaI/netI 0.0438 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -42 _diffrn_reflns_limit_k_max 42 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.35 _diffrn_reflns_theta_max 23.61 _reflns_number_total 8186 _reflns_number_gt 6277 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker APEX2' _computing_data_reduction 'Bruker APEX2' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0172P)^2^+14.6392P] 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 8186 _refine_ls_number_parameters 721 _refine_ls_number_restraints 24 _refine_ls_R_factor_all 0.0610 _refine_ls_R_factor_gt 0.0376 _refine_ls_wR_factor_ref 0.0772 _refine_ls_wR_factor_gt 0.0695 _refine_ls_goodness_of_fit_ref 1.076 _refine_ls_restrained_S_all 1.075 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Sn4A Sn 0.43721(4) 0.250714(8) 0.290818(16) 0.02163(9) Uani 1 1 d . . . Sn4B Sn -0.14165(4) 0.021251(8) 0.209139(17) 0.02432(10) Uani 1 1 d . . . N41A N 0.4996(5) 0.19781(9) 0.22769(19) 0.0220(9) Uani 1 1 d . . . N42A N 0.3510(5) 0.19661(10) 0.34319(19) 0.0249(9) Uani 1 1 d . . . N41B N -0.2014(4) 0.06497(9) 0.29305(19) 0.0216(9) Uani 1 1 d . . . N42B N -0.0841(5) 0.08231(10) 0.17548(19) 0.0237(9) Uani 1 1 d . . . C1A C 0.5317(6) 0.32068(12) 0.3274(2) 0.0270(12) Uani 1 1 d . . . C2A C 0.6238(6) 0.31257(11) 0.2696(2) 0.0230(11) Uani 1 1 d . . . C3A C 0.5462(7) 0.33499(13) 0.2082(3) 0.0367(13) Uani 1 1 d . . . H3A1 H 0.6242 0.3553 0.2016 0.044 Uiso 1 1 calc R . . H3A2 H 0.5318 0.3208 0.1655 0.044 Uiso 1 1 calc R . . C4A C 0.3711(8) 0.34711(17) 0.2261(3) 0.0576(18) Uani 1 1 d . . . H4A1 H 0.2761 0.3304 0.2086 0.069 Uiso 1 1 calc R . . H4A2 H 0.3417 0.3707 0.2064 0.069 Uiso 1 1 calc R . . C5A C 0.3925(7) 0.34838(13) 0.3046(3) 0.0402(14) Uani 1 1 d . . . H5A1 H 0.4325 0.3720 0.3213 0.048 Uiso 1 1 calc R . . H5A2 H 0.2787 0.3428 0.3224 0.048 Uiso 1 1 calc R . . B3A B 0.5502(7) 0.30286(14) 0.3987(3) 0.0252(13) Uani 1 1 d . . . H3A H 0.4126 0.3033 0.4142 0.030 Uiso 1 1 calc R . . B5A B 0.7351(7) 0.33214(16) 0.3807(3) 0.0311(14) Uani 1 1 d . . . H5A H 0.7456 0.3611 0.3910 0.037 Uiso 1 1 calc R . . B7A B 0.6504(7) 0.25889(14) 0.4027(3) 0.0220(12) Uani 1 1 d . . . H7A H 0.5880 0.2397 0.4360 0.026 Uiso 1 1 calc R . . B6A B 0.7496(7) 0.27962(13) 0.2613(3) 0.0216(12) Uani 1 1 d . . . H6A H 0.7031 0.2687 0.2092 0.026 Uiso 1 1 calc R . . B8A B 0.7629(7) 0.29575(15) 0.4407(3) 0.0254(13) Uani 1 1 d . . . H8A H 0.7805 0.2998 0.4977 0.030 Uiso 1 1 calc R . . B9A B 0.8539(7) 0.31810(14) 0.3030(3) 0.0233(13) Uani 1 1 d . . . H9A H 0.9242 0.3393 0.2770 0.028 Uiso 1 1 calc R . . B10A B 0.7579(6) 0.24601(14) 0.3297(3) 0.0211(12) Uani 1 1 d . . . H10A H 0.7701 0.2176 0.3156 0.025 Uiso 1 1 calc R . . B11A B 0.9294(7) 0.30739(15) 0.3880(3) 0.0242(13) Uani 1 1 d . . . H11A H 1.0536 0.3209 0.4111 0.029 Uiso 1 1 calc R . . B12A B 0.9349(7) 0.27492(14) 0.3224(3) 0.0220(12) Uani 1 1 d . . . H12A H 1.0611 0.2654 0.3040 0.026 Uiso 1 1 calc R . . B13A B 0.8820(7) 0.26238(14) 0.4046(3) 0.0241(13) Uani 1 1 d . . . H13A H 0.9742 0.2451 0.4387 0.029 Uiso 1 1 calc R . . C40A C 0.5651(5) 0.20067(12) 0.1668(2) 0.0221(11) Uani 1 1 d . . . H40A H 0.6056 0.2230 0.1535 0.026 Uiso 1 1 calc R . . C41A C 0.5755(6) 0.17283(11) 0.1236(2) 0.0195(10) Uani 1 1 d . . . H41A H 0.6258 0.1760 0.0818 0.023 Uiso 1 1 calc R . . C42A C 0.5135(5) 0.13977(11) 0.1400(2) 0.0179(10) Uani 1 1 d . . . C43A C 0.5147(5) 0.10967(11) 0.0924(2) 0.0175(10) Uani 1 1 d . . . C44A C 0.5382(6) 0.11492(12) 0.0232(2) 0.0251(11) Uani 1 1 d . . . H44A H 0.5479 0.1382 0.0063 0.030 Uiso 1 1 calc R . . C45A C 0.5475(6) 0.08670(12) -0.0204(2) 0.0297(12) Uani 1 1 d . . . H45A H 0.5649 0.0907 -0.0671 0.036 Uiso 1 1 calc R . . C46A C 0.5317(6) 0.05249(12) 0.0032(2) 0.0252(11) Uani 1 1 d . . . H46A H 0.5400 0.0330 -0.0268 0.030 Uiso 1 1 calc R . . C47A C 0.5041(6) 0.04725(12) 0.0702(2) 0.0232(11) Uani 1 1 d . . . H47A H 0.4906 0.0240 0.0866 0.028 Uiso 1 1 calc R . . C48A C 0.4956(6) 0.07532(11) 0.1140(2) 0.0211(11) Uani 1 1 d . . . H48A H 0.4762 0.0710 0.1603 0.025 Uiso 1 1 calc R . . C49A C 0.4517(5) 0.13696(11) 0.2044(2) 0.0179(10) Uani 1 1 d . . . H49A H 0.4120 0.1147 0.2189 0.021 Uiso 1 1 calc R . . C50A C 0.4472(5) 0.16577(11) 0.2473(2) 0.0186(10) Uani 1 1 d . . . C51A C 0.3844(5) 0.16486(12) 0.3164(2) 0.0197(11) Uani 1 1 d . . . C52A C 0.3661(5) 0.13391(12) 0.3531(2) 0.0212(11) Uani 1 1 d . . . H52A H 0.3892 0.1118 0.3332 0.025 Uiso 1 1 calc R . . C53A C 0.3133(6) 0.13547(12) 0.4193(2) 0.0235(11) Uani 1 1 d . . . C54A C 0.3095(6) 0.10385(13) 0.4633(2) 0.0266(11) Uani 1 1 d . . . C55A C 0.2474(6) 0.07167(13) 0.4377(2) 0.0292(12) Uani 1 1 d . . . H55A H 0.2092 0.0691 0.3901 0.035 Uiso 1 1 calc R . . C56A C 0.2406(7) 0.04308(14) 0.4814(3) 0.0417(14) Uani 1 1 d . . . H56A H 0.1944 0.0212 0.4641 0.050 Uiso 1 1 calc R . . C57A C 0.3021(8) 0.04673(17) 0.5510(3) 0.0566(18) Uani 1 1 d . . . H57A H 0.2991 0.0272 0.5811 0.068 Uiso 1 1 calc R . . C58A C 0.3673(8) 0.07874(18) 0.5761(3) 0.0532(17) Uani 1 1 d . . . H58A H 0.4103 0.0810 0.6235 0.064 Uiso 1 1 calc R . . C59A C 0.3703(7) 0.10690(15) 0.5337(2) 0.0388(14) Uani 1 1 d . . . H59A H 0.4139 0.1289 0.5517 0.047 Uiso 1 1 calc R . . C60A C 0.2687(6) 0.16859(13) 0.4437(2) 0.0286(12) Uani 1 1 d . . . H60A H 0.2243 0.1708 0.4869 0.034 Uiso 1 1 calc R . . C61A C 0.2901(6) 0.19796(13) 0.4039(3) 0.0308(12) Uani 1 1 d . . . H61A H 0.2597 0.2203 0.4210 0.037 Uiso 1 1 calc R . . C1B C 0.0698(6) -0.02636(12) 0.1476(2) 0.0264(11) Uani 1 1 d U . . C2B C -0.0151(6) -0.04888(12) 0.1916(2) 0.0267(11) Uani 1 1 d . . . C3B C -0.1301(7) -0.07443(13) 0.1471(3) 0.0394(14) Uani 1 1 d . . . H3B1 H -0.2560 -0.0670 0.1427 0.047 Uiso 1 1 calc R . . H3B2 H -0.1206 -0.0984 0.1670 0.047 Uiso 1 1 calc R . . C4B C -0.0591(7) -0.07363(14) 0.0772(3) 0.0416(14) Uani 1 1 d . . . H4B1 H 0.0380 -0.0909 0.0753 0.050 Uiso 1 1 calc R . . H4B2 H -0.1545 -0.0787 0.0395 0.050 Uiso 1 1 calc R . . C5B C 0.0090(7) -0.03604(13) 0.0727(2) 0.0334(12) Uani 1 1 d . . . H5B1 H -0.0866 -0.0201 0.0526 0.040 Uiso 1 1 calc R . . H5B2 H 0.1091 -0.0349 0.0445 0.040 Uiso 1 1 calc R . . B3B B 0.1758(7) 0.00882(14) 0.1677(3) 0.0241(13) Uani 1 1 d . . . H3B H 0.1838 0.0255 0.1209 0.029 Uiso 1 1 calc R . . B5B B 0.2994(7) -0.03178(15) 0.1787(3) 0.0286(14) Uani 1 1 d . . . H5B H 0.3793 -0.0435 0.1398 0.034 Uiso 1 1 calc R . . B6B B -0.0064(7) -0.04704(15) 0.2706(3) 0.0314(14) Uani 1 1 d . . . H6B H -0.1436 -0.0544 0.2812 0.038 Uiso 1 1 calc R . . B7B B 0.1702(7) 0.02501(15) 0.2565(3) 0.0251(13) Uani 1 1 d U . . H7B H 0.1685 0.0540 0.2667 0.030 Uiso 1 1 calc R . . B8B B 0.3586(7) 0.00546(15) 0.2307(3) 0.0270(13) Uani 1 1 d . . . H8B H 0.4781 0.0218 0.2237 0.032 Uiso 1 1 calc R . . B9B B 0.1930(8) -0.06498(15) 0.2362(3) 0.0348(15) Uani 1 1 d . . . H9B H 0.2194 -0.0932 0.2244 0.042 Uiso 1 1 calc R . . B10B B 0.0701(7) -0.00495(15) 0.3108(3) 0.0300(14) Uani 1 1 d . . . H10B H -0.0024 0.0035 0.3546 0.036 Uiso 1 1 calc R . . B11B B 0.3745(7) -0.03808(14) 0.2647(3) 0.0275(13) Uani 1 1 d . . . H11B H 0.5060 -0.0515 0.2770 0.033 Uiso 1 1 calc R . . B12B B 0.2009(7) -0.04346(15) 0.3191(3) 0.0295(14) Uani 1 1 d . . . H12B H 0.2197 -0.0587 0.3684 0.035 Uiso 1 1 calc R . . B13B B 0.3028(7) -0.00235(15) 0.3141(3) 0.0282(13) Uani 1 1 d U . . H13B H 0.3865 0.0084 0.3603 0.034 Uiso 1 1 calc R . . C40B C -0.2639(6) 0.05429(12) 0.3508(2) 0.0261(11) Uani 1 1 d . . . H40B H -0.3132 0.0313 0.3516 0.031 Uiso 1 1 calc R . . C41B C -0.2610(6) 0.07458(12) 0.4086(2) 0.0261(11) Uani 1 1 d . . . H41B H -0.3071 0.0658 0.4484 0.031 Uiso 1 1 calc R . . C42B C -0.1888(5) 0.10856(12) 0.4082(2) 0.0214(11) Uani 1 1 d . . . C43B C -0.1672(6) 0.12999(12) 0.4716(2) 0.0217(11) Uani 1 1 d . . . C44B C -0.1132(6) 0.11401(13) 0.5348(2) 0.0291(12) Uani 1 1 d . . . H44B H -0.0933 0.0893 0.5365 0.035 Uiso 1 1 calc R . . C45B C -0.0880(7) 0.13343(13) 0.5953(3) 0.0342(13) Uani 1 1 d . . . H45B H -0.0512 0.1221 0.6379 0.041 Uiso 1 1 calc R . . C46B C -0.1167(6) 0.16909(13) 0.5929(2) 0.0310(12) Uani 1 1 d . . . H46B H -0.0989 0.1826 0.6339 0.037 Uiso 1 1 calc R . . C47B C -0.1716(6) 0.18549(13) 0.5309(2) 0.0308(12) Uani 1 1 d . . . H47B H -0.1928 0.2102 0.5298 0.037 Uiso 1 1 calc R . . C48B C -0.1960(6) 0.16605(12) 0.4702(2) 0.0257(11) Uani 1 1 d . . . H48B H -0.2323 0.1775 0.4278 0.031 Uiso 1 1 calc R . . C49B C -0.1328(5) 0.12033(11) 0.3467(2) 0.0185(10) Uani 1 1 d . . . H49B H -0.0902 0.1437 0.3435 0.022 Uiso 1 1 calc R . . C50B C -0.1389(5) 0.09814(11) 0.2903(2) 0.0194(10) Uani 1 1 d U . . C51B C -0.0794(5) 0.10835(12) 0.2228(2) 0.0203(10) Uani 1 1 d . . . C52B C -0.0262(5) 0.14210(12) 0.2078(2) 0.0206(11) Uani 1 1 d . . . H52B H -0.0193 0.1598 0.2424 0.025 Uiso 1 1 calc R . . C53B C 0.0176(5) 0.15048(12) 0.1418(2) 0.0207(11) Uani 1 1 d . . . C54B C 0.0757(5) 0.18636(12) 0.1251(2) 0.0195(10) Uani 1 1 d . . . C55B C 0.0413(6) 0.21585(11) 0.1641(2) 0.0202(10) Uani 1 1 d . . . H55B H -0.0227 0.2131 0.2027 0.024 Uiso 1 1 calc R . . C56B C 0.0975(6) 0.24839(13) 0.1479(2) 0.0268(11) Uani 1 1 d . . . H56B H 0.0722 0.2680 0.1752 0.032 Uiso 1 1 calc R . . C57B C 0.1920(6) 0.25345(13) 0.0916(2) 0.0288(12) Uani 1 1 d . . . H57B H 0.2326 0.2763 0.0809 0.035 Uiso 1 1 calc R . . C58B C 0.2254(6) 0.22489(13) 0.0518(2) 0.0293(12) Uani 1 1 d . . . H58B H 0.2879 0.2280 0.0129 0.035 Uiso 1 1 calc R . . C59B C 0.1688(6) 0.19185(13) 0.0680(2) 0.0265(11) Uani 1 1 d . . . H59B H 0.1930 0.1724 0.0400 0.032 Uiso 1 1 calc R . . C60B C 0.0045(6) 0.12345(12) 0.0935(2) 0.0228(11) Uani 1 1 d . . . H60B H 0.0284 0.1279 0.0478 0.027 Uiso 1 1 calc R . . C61B C -0.0431(6) 0.09019(13) 0.1123(2) 0.0257(11) Uani 1 1 d . . . H61B H -0.0471 0.0719 0.0791 0.031 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 Sn4A 0.01725(16) 0.01864(17) 0.02911(19) -0.00533(15) 0.00312(13) -0.00042(14) Sn4B 0.01924(17) 0.02120(18) 0.0321(2) -0.00630(16) 0.00139(13) -0.00044(15) N41A 0.018(2) 0.023(2) 0.026(2) -0.0039(18) 0.0028(17) -0.0021(17) N42A 0.025(2) 0.024(2) 0.028(2) -0.0074(19) 0.0131(18) -0.0022(17) N41B 0.018(2) 0.019(2) 0.028(2) -0.0052(18) 0.0046(17) -0.0007(17) N42B 0.022(2) 0.024(2) 0.024(2) -0.0036(19) -0.0016(17) 0.0039(17) C1A 0.027(3) 0.017(3) 0.036(3) -0.013(2) 0.000(2) 0.001(2) C2A 0.026(3) 0.014(2) 0.030(3) 0.003(2) 0.005(2) 0.001(2) C3A 0.041(3) 0.032(3) 0.037(3) 0.010(3) 0.004(2) 0.010(3) C4A 0.047(4) 0.062(4) 0.065(5) 0.027(3) 0.012(3) 0.026(3) C5A 0.037(3) 0.030(3) 0.053(4) -0.015(3) 0.000(3) 0.016(2) B3A 0.024(3) 0.020(3) 0.032(3) -0.007(3) 0.006(2) -0.006(2) B5A 0.028(3) 0.030(4) 0.035(4) -0.007(3) 0.003(3) -0.007(3) B7A 0.020(3) 0.022(3) 0.024(3) 0.000(2) 0.002(2) 0.000(2) B6A 0.022(3) 0.020(3) 0.023(3) -0.003(2) 0.003(2) -0.002(2) B8A 0.021(3) 0.033(3) 0.022(3) -0.006(3) 0.006(2) -0.001(3) B9A 0.020(3) 0.025(3) 0.026(3) -0.004(3) 0.007(2) -0.007(2) B10A 0.018(3) 0.019(3) 0.028(3) -0.003(2) 0.005(2) 0.000(2) B11A 0.017(3) 0.035(3) 0.021(3) -0.009(3) 0.002(2) -0.005(2) B12A 0.019(3) 0.029(3) 0.019(3) -0.004(2) 0.007(2) 0.003(2) B13A 0.022(3) 0.029(3) 0.022(3) 0.001(2) 0.003(2) -0.002(2) C40A 0.022(3) 0.023(3) 0.021(3) -0.001(2) 0.000(2) -0.007(2) C41A 0.021(2) 0.017(3) 0.021(3) 0.001(2) 0.004(2) -0.002(2) C42A 0.013(2) 0.020(3) 0.020(3) -0.001(2) -0.0004(19) 0.0021(19) C43A 0.019(2) 0.015(3) 0.019(3) 0.001(2) 0.0061(19) 0.0017(19) C44A 0.034(3) 0.017(3) 0.025(3) 0.000(2) 0.005(2) -0.001(2) C45A 0.048(3) 0.026(3) 0.017(3) 0.000(2) 0.009(2) -0.004(2) C46A 0.036(3) 0.017(3) 0.025(3) -0.004(2) 0.010(2) -0.002(2) C47A 0.031(3) 0.013(3) 0.026(3) -0.003(2) 0.009(2) -0.004(2) C48A 0.025(3) 0.021(3) 0.019(3) 0.005(2) 0.006(2) -0.003(2) C49A 0.019(2) 0.011(2) 0.023(3) 0.001(2) 0.000(2) 0.0012(19) C50A 0.015(2) 0.017(3) 0.024(3) 0.000(2) 0.003(2) -0.0011(19) C51A 0.009(2) 0.023(3) 0.027(3) -0.007(2) -0.0002(19) -0.0013(19) C52A 0.022(2) 0.025(3) 0.017(3) -0.008(2) 0.004(2) 0.001(2) C53A 0.018(2) 0.034(3) 0.018(3) 0.000(2) 0.001(2) -0.004(2) C54A 0.024(3) 0.038(3) 0.019(3) -0.001(2) 0.006(2) 0.002(2) C55A 0.038(3) 0.034(3) 0.017(3) 0.003(2) 0.008(2) 0.007(2) C56A 0.056(4) 0.038(3) 0.032(3) 0.010(3) 0.008(3) 0.006(3) C57A 0.078(5) 0.052(4) 0.043(4) 0.027(3) 0.019(3) 0.019(4) C58A 0.071(4) 0.066(5) 0.023(3) 0.006(3) 0.003(3) 0.019(4) C59A 0.042(3) 0.054(4) 0.021(3) -0.006(3) 0.002(2) 0.003(3) C60A 0.025(3) 0.034(3) 0.029(3) -0.011(2) 0.012(2) -0.005(2) C61A 0.026(3) 0.026(3) 0.042(3) -0.016(3) 0.015(2) -0.007(2) C1B 0.023(2) 0.030(3) 0.026(3) 0.001(2) 0.003(2) 0.007(2) C2B 0.028(3) 0.016(3) 0.036(3) -0.002(2) 0.005(2) -0.002(2) C3B 0.047(3) 0.019(3) 0.051(4) -0.001(3) 0.001(3) -0.006(2) C4B 0.042(3) 0.038(3) 0.043(3) -0.017(3) -0.003(3) 0.007(3) C5B 0.035(3) 0.032(3) 0.033(3) -0.004(2) 0.007(2) 0.008(2) B3B 0.020(3) 0.025(3) 0.028(3) 0.008(3) 0.006(2) 0.000(2) B5B 0.029(3) 0.029(3) 0.029(3) 0.006(3) 0.013(3) 0.016(3) B6B 0.022(3) 0.031(4) 0.042(4) -0.001(3) 0.007(3) -0.005(3) B7B 0.022(3) 0.023(3) 0.029(3) -0.004(2) -0.001(2) -0.001(2) B8B 0.021(3) 0.033(3) 0.028(3) 0.014(3) 0.007(3) 0.004(3) B9B 0.045(4) 0.019(3) 0.040(4) 0.006(3) 0.001(3) 0.006(3) B10B 0.027(3) 0.037(4) 0.026(3) -0.001(3) 0.004(3) 0.004(3) B11B 0.030(3) 0.024(3) 0.029(3) 0.009(3) 0.005(3) 0.010(3) B12B 0.032(3) 0.031(3) 0.026(3) 0.013(3) 0.005(3) 0.004(3) B13B 0.025(3) 0.031(3) 0.029(3) 0.003(3) 0.005(2) 0.002(2) C40B 0.021(3) 0.019(3) 0.039(3) -0.005(2) 0.010(2) -0.004(2) C41B 0.025(3) 0.020(3) 0.036(3) 0.003(2) 0.011(2) 0.001(2) C42B 0.018(2) 0.022(3) 0.024(3) 0.003(2) 0.005(2) 0.007(2) C43B 0.024(3) 0.020(3) 0.023(3) 0.001(2) 0.010(2) 0.000(2) C44B 0.036(3) 0.020(3) 0.034(3) 0.001(2) 0.014(2) 0.000(2) C45B 0.045(3) 0.033(3) 0.026(3) 0.006(2) 0.011(2) -0.003(3) C46B 0.043(3) 0.030(3) 0.022(3) -0.007(2) 0.012(2) -0.008(2) C47B 0.047(3) 0.017(3) 0.029(3) -0.006(2) 0.011(2) -0.006(2) C48B 0.030(3) 0.024(3) 0.024(3) 0.002(2) 0.005(2) 0.000(2) C49B 0.017(2) 0.016(2) 0.022(3) 0.000(2) 0.002(2) 0.0024(19) C50B 0.013(2) 0.019(3) 0.026(3) 0.002(2) -0.0024(19) -0.0001(19) C51B 0.016(2) 0.018(3) 0.026(3) -0.004(2) -0.004(2) 0.0053(19) C52B 0.017(2) 0.021(3) 0.022(3) -0.006(2) -0.003(2) 0.005(2) C53B 0.018(2) 0.024(3) 0.020(3) 0.000(2) -0.002(2) 0.003(2) C54B 0.017(2) 0.026(3) 0.014(2) 0.001(2) -0.0031(19) 0.004(2) C55B 0.021(2) 0.024(3) 0.016(2) -0.001(2) 0.0008(19) 0.003(2) C56B 0.033(3) 0.028(3) 0.019(3) 0.001(2) -0.001(2) 0.010(2) C57B 0.036(3) 0.028(3) 0.021(3) 0.005(2) -0.004(2) 0.006(2) C58B 0.036(3) 0.033(3) 0.018(3) 0.006(2) 0.003(2) 0.006(2) C59B 0.031(3) 0.027(3) 0.021(3) -0.002(2) 0.000(2) 0.007(2) C60B 0.025(3) 0.026(3) 0.016(2) -0.004(2) -0.001(2) 0.003(2) C61B 0.025(3) 0.031(3) 0.020(3) -0.006(2) -0.002(2) 0.005(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_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Sn4A N42A 2.419(4) . ? Sn4A N41A 2.433(4) . ? Sn4A B10A 2.469(5) . ? Sn4A B7A 2.585(5) . ? Sn4B N41B 2.415(4) . ? Sn4B B7B 2.441(5) . ? Sn4B N42B 2.462(4) . ? Sn4B B10B 2.604(5) . ? Sn4B B3B 2.671(5) . ? N41A C40A 1.349(5) . ? N41A C50A 1.349(5) . ? N42A C61A 1.326(6) . ? N42A C51A 1.350(5) . ? N41B C40B 1.339(6) . ? N41B C50B 1.348(5) . ? N42B C61B 1.343(6) . ? N42B C51B 1.352(5) . ? C1A C2A 1.431(6) . ? C1A C5A 1.520(6) . ? C1A B3A 1.543(7) . ? C1A B5A 1.811(7) . ? C2A C3A 1.534(6) . ? C2A B6A 1.593(7) . ? C2A B9A 1.802(7) . ? C3A C4A 1.485(7) . ? C3A H3A1 0.9900 . ? C3A H3A2 0.9900 . ? C4A C5A 1.528(7) . ? C4A H4A1 0.9900 . ? C4A H4A2 0.9900 . ? C5A H5A1 0.9900 . ? C5A H5A2 0.9900 . ? B3A B8A 1.744(7) . ? B3A B7A 1.831(7) . ? B3A B5A 1.855(8) . ? B3A H3A 1.1200 . ? B5A B11A 1.740(8) . ? B5A B8A 1.809(8) . ? B5A B9A 1.932(8) . ? B5A H5A 1.1200 . ? B7A B13A 1.758(7) . ? B7A B8A 1.758(7) . ? B7A B10A 1.794(7) . ? B7A H7A 1.1200 . ? B6A B12A 1.745(7) . ? B6A B9A 1.809(7) . ? B6A B10A 1.845(7) . ? B6A H6A 1.1200 . ? B8A B13A 1.751(7) . ? B8A B11A 1.777(7) . ? B8A H8A 1.1200 . ? B9A B11A 1.744(7) . ? B9A B12A 1.776(7) . ? B9A H9A 1.1200 . ? B10A B12A 1.753(7) . ? B10A B13A 1.762(7) . ? B10A H10A 1.1200 . ? B11A B13A 1.784(8) . ? B11A B12A 1.784(7) . ? B11A H11A 1.1200 . ? B12A B13A 1.771(7) . ? B12A H12A 1.1200 . ? B13A H13A 1.1200 . ? C40A C41A 1.361(6) . ? C40A H40A 0.9500 . ? C41A C42A 1.390(6) . ? C41A H41A 0.9500 . ? C42A C49A 1.400(6) . ? C42A C43A 1.475(6) . ? C43A C48A 1.383(6) . ? C43A C44A 1.401(6) . ? C44A C45A 1.378(6) . ? C44A H44A 0.9500 . ? C45A C46A 1.388(6) . ? C45A H45A 0.9500 . ? C46A C47A 1.367(6) . ? C46A H46A 0.9500 . ? C47A C48A 1.374(6) . ? C47A H47A 0.9500 . ? C48A H48A 0.9500 . ? C49A C50A 1.382(6) . ? C49A H49A 0.9500 . ? C50A C51A 1.487(6) . ? C51A C52A 1.391(6) . ? C52A C53A 1.403(6) . ? C52A H52A 0.9500 . ? C53A C60A 1.400(6) . ? C53A C54A 1.479(6) . ? C54A C55A 1.382(7) . ? C54A C59A 1.406(6) . ? C55A C56A 1.386(7) . ? C55A H55A 0.9500 . ? C56A C57A 1.395(8) . ? C56A H56A 0.9500 . ? C57A C58A 1.380(8) . ? C57A H57A 0.9500 . ? C58A C59A 1.355(8) . ? C58A H58A 0.9500 . ? C59A H59A 0.9500 . ? C60A C61A 1.381(7) . ? C60A H60A 0.9500 . ? C61A H61A 0.9500 . ? C1B C2B 1.420(6) . ? C1B C5B 1.530(6) . ? C1B B3B 1.584(7) . ? C1B B5B 1.789(7) . ? C2B C3B 1.511(6) . ? C2B B6B 1.543(7) . ? C2B B9B 1.818(7) . ? C3B C4B 1.529(7) . ? C3B H3B1 0.9900 . ? C3B H3B2 0.9900 . ? C4B C5B 1.523(7) . ? C4B H4B1 0.9900 . ? C4B H4B2 0.9900 . ? C5B H5B1 0.9900 . ? C5B H5B2 0.9900 . ? B3B B8B 1.750(7) . ? B3B B5B 1.803(7) . ? B3B B7B 1.850(7) . ? B3B H3B 1.1200 . ? B5B B11B 1.730(8) . ? B5B B8B 1.769(8) . ? B5B B9B 1.927(8) . ? B5B H5B 1.1200 . ? B6B B12B 1.744(8) . ? B6B B10B 1.844(8) . ? B6B B9B 1.855(8) . ? B6B H6B 1.1200 . ? B7B B8B 1.736(7) . ? B7B B13B 1.761(7) . ? B7B B10B 1.785(8) . ? B7B H7B 1.1200 . ? B8B B13B 1.760(7) . ? B8B B11B 1.780(7) . ? B8B H8B 1.1200 . ? B9B B11B 1.752(8) . ? B9B B12B 1.812(8) . ? B9B H9B 1.1200 . ? B10B B13B 1.761(7) . ? B10B B12B 1.763(8) . ? B10B H10B 1.1200 . ? B11B B13B 1.787(8) . ? B11B B12B 1.798(8) . ? B11B H11B 1.1200 . ? B12B B13B 1.749(8) . ? B12B H12B 1.1200 . ? B13B H13B 1.1200 . ? C40B C41B 1.367(6) . ? C40B H40B 0.9500 . ? C41B C42B 1.401(6) . ? C41B H41B 0.9500 . ? C42B C49B 1.396(6) . ? C42B C43B 1.478(6) . ? C43B C48B 1.386(6) . ? C43B C44B 1.396(6) . ? C44B C45B 1.389(7) . ? C44B H44B 0.9500 . ? C45B C46B 1.370(7) . ? C45B H45B 0.9500 . ? C46B C47B 1.383(7) . ? C46B H46B 0.9500 . ? C47B C48B 1.393(6) . ? C47B H47B 0.9500 . ? C48B H48B 0.9500 . ? C49B C50B 1.385(6) . ? C49B H49B 0.9500 . ? C50B C51B 1.497(6) . ? C51B C52B 1.385(6) . ? C52B C53B 1.407(6) . ? C52B H52B 0.9500 . ? C53B C60B 1.391(6) . ? C53B C54B 1.479(6) . ? C54B C55B 1.397(6) . ? C54B C59B 1.407(6) . ? C55B C56B 1.356(6) . ? C55B H55B 0.9500 . ? C56B C57B 1.397(6) . ? C56B H56B 0.9500 . ? C57B C58B 1.375(6) . ? C57B H57B 0.9500 . ? C58B C59B 1.374(6) . ? C58B H58B 0.9500 . ? C59B H59B 0.9500 . ? C60B C61B 1.375(6) . ? C60B H60B 0.9500 . ? C61B H61B 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N42A Sn4A N41A 65.99(12) . . ? N42A Sn4A B10A 96.50(15) . . ? N41A Sn4A B10A 81.60(15) . . ? N42A Sn4A B7A 85.18(15) . . ? N41A Sn4A B7A 112.96(14) . . ? B10A Sn4A B7A 41.51(16) . . ? N41B Sn4B B7B 87.23(15) . . ? N41B Sn4B N42B 65.71(12) . . ? B7B Sn4B N42B 81.52(15) . . ? N41B Sn4B B10B 83.69(15) . . ? B7B Sn4B B10B 41.28(18) . . ? N42B Sn4B B10B 116.82(15) . . ? N41B Sn4B B3B 125.13(14) . . ? B7B Sn4B B3B 42.12(17) . . ? N42B Sn4B B3B 83.72(14) . . ? B10B Sn4B B3B 70.58(17) . . ? C40A N41A C50A 118.4(4) . . ? C40A N41A Sn4A 119.8(3) . . ? C50A N41A Sn4A 121.2(3) . . ? C61A N42A C51A 118.9(4) . . ? C61A N42A Sn4A 119.1(3) . . ? C51A N42A Sn4A 121.4(3) . . ? C40B N41B C50B 118.5(4) . . ? C40B N41B Sn4B 118.7(3) . . ? C50B N41B Sn4B 121.3(3) . . ? C61B N42B C51B 118.5(4) . . ? C61B N42B Sn4B 121.6(3) . . ? C51B N42B Sn4B 119.7(3) . . ? C2A C1A C5A 107.6(4) . . ? C2A C1A B3A 128.3(4) . . ? C5A C1A B3A 123.8(4) . . ? C2A C1A B5A 92.6(3) . . ? C5A C1A B5A 121.3(4) . . ? B3A C1A B5A 66.6(3) . . ? C1A C2A C3A 108.8(4) . . ? C1A C2A B6A 127.1(4) . . ? C3A C2A B6A 122.3(4) . . ? C1A C2A B9A 103.3(4) . . ? C3A C2A B9A 119.1(4) . . ? B6A C2A B9A 64.1(3) . . ? C4A C3A C2A 105.0(4) . . ? C4A C3A H3A1 110.7 . . ? C2A C3A H3A1 110.7 . . ? C4A C3A H3A2 110.7 . . ? C2A C3A H3A2 110.7 . . ? H3A1 C3A H3A2 108.8 . . ? C3A C4A C5A 104.7(4) . . ? C3A C4A H4A1 110.8 . . ? C5A C4A H4A1 110.8 . . ? C3A C4A H4A2 110.8 . . ? C5A C4A H4A2 110.8 . . ? H4A1 C4A H4A2 108.9 . . ? C1A C5A C4A 105.2(4) . . ? C1A C5A H5A1 110.7 . . ? C4A C5A H5A1 110.7 . . ? C1A C5A H5A2 110.7 . . ? C4A C5A H5A2 110.7 . . ? H5A1 C5A H5A2 108.8 . . ? C1A B3A B8A 118.4(4) . . ? C1A B3A B7A 115.5(4) . . ? B8A B3A B7A 58.8(3) . . ? C1A B3A B5A 63.7(3) . . ? B8A B3A B5A 60.3(3) . . ? B7A B3A B5A 103.6(4) . . ? C1A B3A H3A 104.5 . . ? B8A B3A H3A 135.6 . . ? B7A B3A H3A 113.3 . . ? B5A B3A H3A 142.4 . . ? B11A B5A B8A 60.1(3) . . ? B11A B5A C1A 125.0(4) . . ? B8A B5A C1A 102.6(4) . . ? B11A B5A B3A 108.2(4) . . ? B8A B5A B3A 56.8(3) . . ? C1A B5A B3A 49.8(3) . . ? B11A B5A B9A 56.4(3) . . ? B8A B5A B9A 105.7(4) . . ? C1A B5A B9A 85.6(3) . . ? B3A B5A B9A 114.6(4) . . ? B11A B5A H5A 118.3 . . ? B8A B5A H5A 129.3 . . ? C1A B5A H5A 112.2 . . ? B3A B5A H5A 126.5 . . ? B9A B5A H5A 112.5 . . ? B13A B7A B8A 59.7(3) . . ? B13A B7A B10A 59.5(3) . . ? B8A B7A B10A 108.1(4) . . ? B13A B7A B3A 109.9(4) . . ? B8A B7A B3A 58.1(3) . . ? B10A B7A B3A 116.1(4) . . ? B13A B7A Sn4A 123.5(3) . . ? B8A B7A Sn4A 132.8(3) . . ? B10A B7A Sn4A 65.8(2) . . ? B3A B7A Sn4A 81.9(2) . . ? B13A B7A H7A 121.7 . . ? B8A B7A H7A 119.3 . . ? B10A B7A H7A 123.3 . . ? B3A B7A H7A 114.7 . . ? Sn4A B7A H7A 98.7 . . ? C2A B6A B12A 117.0(4) . . ? C2A B6A B9A 63.6(3) . . ? B12A B6A B9A 59.9(3) . . ? C2A B6A B10A 116.0(4) . . ? B12A B6A B10A 58.4(3) . . ? B9A B6A B10A 104.7(4) . . ? C2A B6A H6A 104.8 . . ? B12A B6A H6A 136.8 . . ? B9A B6A H6A 141.7 . . ? B10A B6A H6A 112.7 . . ? B3A B8A B13A 114.5(4) . . ? B3A B8A B7A 63.1(3) . . ? B13A B8A B7A 60.1(3) . . ? B3A B8A B11A 111.6(4) . . ? B13A B8A B11A 60.7(3) . . ? B7A B8A B11A 107.2(4) . . ? B3A B8A B5A 62.9(3) . . ? B13A B8A B5A 108.5(4) . . ? B7A B8A B5A 108.6(4) . . ? B11A B8A B5A 58.0(3) . . ? B3A B8A H8A 116.4 . . ? B13A B8A H8A 119.7 . . ? B7A B8A H8A 121.9 . . ? B11A B8A H8A 122.3 . . ? B5A B8A H8A 122.2 . . ? B11A B9A B12A 60.9(3) . . ? B11A B9A C2A 121.0(4) . . ? B12A B9A C2A 105.5(3) . . ? B11A B9A B6A 108.7(4) . . ? B12A B9A B6A 58.3(3) . . ? C2A B9A B6A 52.3(3) . . ? B11A B9A B5A 56.2(3) . . ? B12A B9A B5A 105.5(4) . . ? C2A B9A B5A 78.3(3) . . ? B6A B9A B5A 111.0(3) . . ? B11A B9A H9A 118.7 . . ? B12A B9A H9A 126.0 . . ? C2A B9A H9A 114.3 . . ? B6A B9A H9A 125.5 . . ? B5A B9A H9A 116.8 . . ? B12A B10A B13A 60.5(3) . . ? B12A B10A B7A 108.6(4) . . ? B13A B10A B7A 59.2(3) . . ? B12A B10A B6A 58.0(3) . . ? B13A B10A B6A 109.3(4) . . ? B7A B10A B6A 114.2(4) . . ? B12A B10A Sn4A 131.8(3) . . ? B13A B10A Sn4A 130.0(3) . . ? B7A B10A Sn4A 72.7(2) . . ? B6A B10A Sn4A 77.1(2) . . ? B12A B10A H10A 119.8 . . ? B13A B10A H10A 119.5 . . ? B7A B10A H10A 121.1 . . ? B6A B10A H10A 119.0 . . ? Sn4A B10A H10A 95.8 . . ? B5A B11A B9A 67.4(3) . . ? B5A B11A B8A 61.9(3) . . ? B9A B11A B8A 115.8(4) . . ? B5A B11A B13A 110.2(4) . . ? B9A B11A B13A 110.3(4) . . ? B8A B11A B13A 58.9(3) . . ? B5A B11A B12A 113.9(4) . . ? B9A B11A B12A 60.4(3) . . ? B8A B11A B12A 108.9(4) . . ? B13A B11A B12A 59.5(3) . . ? B5A B11A H11A 116.8 . . ? B9A B11A H11A 116.5 . . ? B8A B11A H11A 120.0 . . ? B13A B11A H11A 122.8 . . ? B12A B11A H11A 121.2 . . ? B6A B12A B10A 63.7(3) . . ? B6A B12A B13A 113.6(4) . . ? B10A B12A B13A 60.0(3) . . ? B6A B12A B9A 61.8(3) . . ? B10A B12A B9A 110.2(4) . . ? B13A B12A B9A 109.4(4) . . ? B6A B12A B11A 109.8(4) . . ? B10A B12A B11A 106.9(4) . . ? B13A B12A B11A 60.2(3) . . ? B9A B12A B11A 58.7(3) . . ? B6A B12A H12A 117.6 . . ? B10A B12A H12A 121.0 . . ? B13A B12A H12A 119.8 . . ? B9A B12A H12A 121.2 . . ? B11A B12A H12A 123.1 . . ? B8A B13A B7A 60.1(3) . . ? B8A B13A B10A 109.9(4) . . ? B7A B13A B10A 61.3(3) . . ? B8A B13A B12A 110.8(4) . . ? B7A B13A B12A 109.4(4) . . ? B10A B13A B12A 59.5(3) . . ? B8A B13A B11A 60.4(3) . . ? B7A B13A B11A 106.9(4) . . ? B10A B13A B11A 106.5(4) . . ? B12A B13A B11A 60.3(3) . . ? B8A B13A H13A 120.0 . . ? B7A B13A H13A 121.4 . . ? B10A B13A H13A 121.7 . . ? B12A B13A H13A 120.5 . . ? B11A B13A H13A 123.0 . . ? N41A C40A C41A 122.7(4) . . ? N41A C40A H40A 118.6 . . ? C41A C40A H40A 118.6 . . ? C40A C41A C42A 120.8(4) . . ? C40A C41A H41A 119.6 . . ? C42A C41A H41A 119.6 . . ? C41A C42A C49A 115.7(4) . . ? C41A C42A C43A 121.8(4) . . ? C49A C42A C43A 122.5(4) . . ? C48A C43A C44A 117.4(4) . . ? C48A C43A C42A 121.9(4) . . ? C44A C43A C42A 120.8(4) . . ? C45A C44A C43A 120.7(4) . . ? C45A C44A H44A 119.6 . . ? C43A C44A H44A 119.6 . . ? C44A C45A C46A 120.5(4) . . ? C44A C45A H45A 119.7 . . ? C46A C45A H45A 119.7 . . ? C47A C46A C45A 119.0(4) . . ? C47A C46A H46A 120.5 . . ? C45A C46A H46A 120.5 . . ? C46A C47A C48A 120.7(4) . . ? C46A C47A H47A 119.7 . . ? C48A C47A H47A 119.7 . . ? C47A C48A C43A 121.7(4) . . ? C47A C48A H48A 119.2 . . ? C43A C48A H48A 119.2 . . ? C50A C49A C42A 121.5(4) . . ? C50A C49A H49A 119.3 . . ? C42A C49A H49A 119.3 . . ? N41A C50A C49A 120.7(4) . . ? N41A C50A C51A 114.6(4) . . ? C49A C50A C51A 124.6(4) . . ? N42A C51A C52A 121.3(4) . . ? N42A C51A C50A 115.3(4) . . ? C52A C51A C50A 123.4(4) . . ? C51A C52A C53A 119.8(4) . . ? C51A C52A H52A 120.1 . . ? C53A C52A H52A 120.1 . . ? C60A C53A C52A 117.4(4) . . ? C60A C53A C54A 120.5(4) . . ? C52A C53A C54A 122.1(4) . . ? C55A C54A C59A 119.1(5) . . ? C55A C54A C53A 122.3(4) . . ? C59A C54A C53A 118.5(4) . . ? C54A C55A C56A 120.2(5) . . ? C54A C55A H55A 119.9 . . ? C56A C55A H55A 119.9 . . ? C55A C56A C57A 119.5(5) . . ? C55A C56A H56A 120.2 . . ? C57A C56A H56A 120.2 . . ? C58A C57A C56A 120.1(5) . . ? C58A C57A H57A 120.0 . . ? C56A C57A H57A 120.0 . . ? C59A C58A C57A 120.4(5) . . ? C59A C58A H58A 119.8 . . ? C57A C58A H58A 119.8 . . ? C58A C59A C54A 120.6(5) . . ? C58A C59A H59A 119.7 . . ? C54A C59A H59A 119.7 . . ? C61A C60A C53A 118.9(4) . . ? C61A C60A H60A 120.6 . . ? C53A C60A H60A 120.6 . . ? N42A C61A C60A 123.5(4) . . ? N42A C61A H61A 118.3 . . ? C60A C61A H61A 118.3 . . ? C2B C1B C5B 109.2(4) . . ? C2B C1B B3B 127.6(4) . . ? C5B C1B B3B 121.8(4) . . ? C2B C1B B5B 102.5(4) . . ? C5B C1B B5B 118.2(4) . . ? B3B C1B B5B 64.3(3) . . ? C1B C2B C3B 108.0(4) . . ? C1B C2B B6B 127.7(4) . . ? C3B C2B B6B 124.2(4) . . ? C1B C2B B9B 93.7(3) . . ? C3B C2B B9B 118.2(4) . . ? B6B C2B B9B 66.4(3) . . ? C2B C3B C4B 105.3(4) . . ? C2B C3B H3B1 110.7 . . ? C4B C3B H3B1 110.7 . . ? C2B C3B H3B2 110.7 . . ? C4B C3B H3B2 110.7 . . ? H3B1 C3B H3B2 108.8 . . ? C5B C4B C3B 103.1(4) . . ? C5B C4B H4B1 111.1 . . ? C3B C4B H4B1 111.1 . . ? C5B C4B H4B2 111.1 . . ? C3B C4B H4B2 111.1 . . ? H4B1 C4B H4B2 109.1 . . ? C4B C5B C1B 103.6(4) . . ? C4B C5B H5B1 111.0 . . ? C1B C5B H5B1 111.0 . . ? C4B C5B H5B2 111.0 . . ? C1B C5B H5B2 111.0 . . ? H5B1 C5B H5B2 109.0 . . ? C1B B3B B8B 116.8(4) . . ? C1B B3B B5B 63.4(3) . . ? B8B B3B B5B 59.7(3) . . ? C1B B3B B7B 116.5(4) . . ? B8B B3B B7B 57.6(3) . . ? B5B B3B B7B 103.8(4) . . ? C1B B3B Sn4B 77.0(2) . . ? B8B B3B Sn4B 117.8(3) . . ? B5B B3B Sn4B 126.1(3) . . ? B7B B3B Sn4B 62.3(2) . . ? C1B B3B H3B 110.4 . . ? B8B B3B H3B 120.3 . . ? B5B B3B H3B 120.3 . . ? B7B B3B H3B 126.1 . . ? Sn4B B3B H3B 106.6 . . ? B11B B5B B8B 61.2(3) . . ? B11B B5B C1B 123.0(4) . . ? B8B B5B C1B 106.0(4) . . ? B11B B5B B3B 110.0(4) . . ? B8B B5B B3B 58.7(3) . . ? C1B B5B B3B 52.3(3) . . ? B11B B5B B9B 56.9(3) . . ? B8B B5B B9B 106.4(4) . . ? C1B B5B B9B 79.5(3) . . ? B3B B5B B9B 112.4(4) . . ? B11B B5B H5B 117.7 . . ? B8B B5B H5B 126.0 . . ? C1B B5B H5B 113.4 . . ? B3B B5B H5B 124.9 . . ? B9B B5B H5B 115.7 . . ? C2B B6B B12B 118.7(4) . . ? C2B B6B B10B 116.2(4) . . ? B12B B6B B10B 58.8(3) . . ? C2B B6B B9B 63.9(3) . . ? B12B B6B B9B 60.4(3) . . ? B10B B6B B9B 104.1(4) . . ? C2B B6B H6B 104.0 . . ? B12B B6B H6B 135.8 . . ? B10B B6B H6B 112.9 . . ? B9B B6B H6B 142.2 . . ? B8B B7B B13B 60.4(3) . . ? B8B B7B B10B 108.8(4) . . ? B13B B7B B10B 59.5(3) . . ? B8B B7B B3B 58.3(3) . . ? B13B B7B B3B 109.5(4) . . ? B10B B7B B3B 114.0(4) . . ? B8B B7B Sn4B 131.2(3) . . ? B13B B7B Sn4B 131.7(3) . . ? B10B B7B Sn4B 74.3(2) . . ? B3B B7B Sn4B 75.6(2) . . ? B8B B7B H7B 120.0 . . ? B13B B7B H7B 118.8 . . ? B10B B7B H7B 120.3 . . ? B3B B7B H7B 119.8 . . ? Sn4B B7B H7B 95.4 . . ? B7B B8B B3B 64.1(3) . . ? B7B B8B B13B 60.5(3) . . ? B3B B8B B13B 114.3(4) . . ? B7B B8B B5B 110.3(4) . . ? B3B B8B B5B 61.6(3) . . ? B13B B8B B5B 109.1(4) . . ? B7B B8B B11B 108.1(4) . . ? B3B B8B B11B 110.2(4) . . ? B13B B8B B11B 60.6(3) . . ? B5B B8B B11B 58.3(3) . . ? B7B B8B H8B 120.3 . . ? B3B B8B H8B 117.3 . . ? B13B B8B H8B 119.6 . . ? B5B B8B H8B 121.7 . . ? B11B B8B H8B 122.6 . . ? B11B B9B B12B 60.6(3) . . ? B11B B9B C2B 124.3(4) . . ? B12B B9B C2B 102.4(4) . . ? B11B B9B B6B 108.2(4) . . ? B12B B9B B6B 56.8(3) . . ? C2B B9B B6B 49.7(3) . . ? B11B B9B B5B 55.9(3) . . ? B12B B9B B5B 104.8(4) . . ? C2B B9B B5B 84.2(3) . . ? B6B B9B B5B 112.7(4) . . ? B11B B9B H9B 118.1 . . ? B12B B9B H9B 128.9 . . ? C2B B9B H9B 112.9 . . ? B6B B9B H9B 126.8 . . ? B5B B9B H9B 114.1 . . ? B13B B10B B12B 59.5(3) . . ? B13B B10B B7B 59.5(3) . . ? B12B B10B B7B 108.0(4) . . ? B13B B10B B6B 109.2(4) . . ? B12B B10B B6B 57.8(3) . . ? B7B B10B B6B 115.6(4) . . ? B13B B10B Sn4B 122.2(3) . . ? B12B B10B Sn4B 132.6(3) . . ? B7B B10B Sn4B 64.5(2) . . ? B6B B10B Sn4B 82.5(3) . . ? B13B B10B H10B 122.3 . . ? B12B B10B H10B 119.2 . . ? B7B B10B H10B 123.7 . . ? B6B B10B H10B 114.7 . . ? Sn4B B10B H10B 99.3 . . ? B5B B11B B9B 67.2(3) . . ? B5B B11B B8B 60.5(3) . . ? B9B B11B B8B 113.9(4) . . ? B5B B11B B13B 109.6(4) . . ? B9B B11B B13B 109.7(4) . . ? B8B B11B B13B 59.1(3) . . ? B5B B11B B12B 114.3(4) . . ? B9B B11B B12B 61.4(3) . . ? B8B B11B B12B 107.7(4) . . ? B13B B11B B12B 58.4(3) . . ? B5B B11B H11B 117.1 . . ? B9B B11B H11B 116.8 . . ? B8B B11B H11B 121.4 . . ? B13B B11B H11B 123.2 . . ? B12B B11B H11B 121.1 . . ? B6B B12B B13B 114.6(4) . . ? B6B B12B B10B 63.4(3) . . ? B13B B12B B10B 60.2(3) . . ? B6B B12B B11B 111.2(4) . . ? B13B B12B B11B 60.5(3) . . ? B10B B12B B11B 107.1(4) . . ? B6B B12B B9B 62.9(3) . . ? B13B B12B B9B 108.7(4) . . ? B10B B12B B9B 109.3(4) . . ? B11B B12B B9B 58.1(3) . . ? B6B B12B H12B 116.4 . . ? B13B B12B H12B 119.7 . . ? B10B B12B H12B 121.4 . . ? B11B B12B H12B 122.7 . . ? B9B B12B H12B 121.8 . . ? B12B B13B B8B 110.9(4) . . ? B12B B13B B10B 60.3(3) . . ? B8B B13B B10B 108.8(4) . . ? B12B B13B B7B 109.8(4) . . ? B8B B13B B7B 59.1(3) . . ? B10B B13B B7B 60.9(3) . . ? B12B B13B B11B 61.1(3) . . ? B8B B13B B11B 60.3(3) . . ? B10B B13B B11B 107.7(4) . . ? B7B B13B B11B 106.7(4) . . ? B12B B13B H13B 119.6 . . ? B8B B13B H13B 120.8 . . ? B10B B13B H13B 121.5 . . ? B7B B13B H13B 122.0 . . ? B11B B13B H13B 122.3 . . ? N41B C40B C41B 123.8(4) . . ? N41B C40B H40B 118.1 . . ? C41B C40B H40B 118.1 . . ? C40B C41B C42B 118.8(4) . . ? C40B C41B H41B 120.6 . . ? C42B C41B H41B 120.6 . . ? C49B C42B C41B 117.2(4) . . ? C49B C42B C43B 122.3(4) . . ? C41B C42B C43B 120.4(4) . . ? C48B C43B C44B 118.4(4) . . ? C48B C43B C42B 121.7(4) . . ? C44B C43B C42B 119.9(4) . . ? C45B C44B C43B 121.5(4) . . ? C45B C44B H44B 119.3 . . ? C43B C44B H44B 119.3 . . ? C46B C45B C44B 119.3(5) . . ? C46B C45B H45B 120.4 . . ? C44B C45B H45B 120.4 . . ? C45B C46B C47B 120.4(5) . . ? C45B C46B H46B 119.8 . . ? C47B C46B H46B 119.8 . . ? C46B C47B C48B 120.4(4) . . ? C46B C47B H47B 119.8 . . ? C48B C47B H47B 119.8 . . ? C43B C48B C47B 120.1(4) . . ? C43B C48B H48B 120.0 . . ? C47B C48B H48B 120.0 . . ? C50B C49B C42B 120.5(4) . . ? C50B C49B H49B 119.7 . . ? C42B C49B H49B 119.7 . . ? N41B C50B C49B 121.0(4) . . ? N41B C50B C51B 114.8(4) . . ? C49B C50B C51B 124.2(4) . . ? N42B C51B C52B 121.0(4) . . ? N42B C51B C50B 115.4(4) . . ? C52B C51B C50B 123.5(4) . . ? C51B C52B C53B 120.7(4) . . ? C51B C52B H52B 119.7 . . ? C53B C52B H52B 119.7 . . ? C60B C53B C52B 116.8(4) . . ? C60B C53B C54B 121.8(4) . . ? C52B C53B C54B 121.3(4) . . ? C55B C54B C59B 117.3(4) . . ? C55B C54B C53B 122.5(4) . . ? C59B C54B C53B 120.2(4) . . ? C56B C55B C54B 121.2(4) . . ? C56B C55B H55B 119.4 . . ? C54B C55B H55B 119.4 . . ? C55B C56B C57B 120.9(4) . . ? C55B C56B H56B 119.5 . . ? C57B C56B H56B 119.5 . . ? C58B C57B C56B 119.0(5) . . ? C58B C57B H57B 120.5 . . ? C56B C57B H57B 120.5 . . ? C59B C58B C57B 120.4(5) . . ? C59B C58B H58B 119.8 . . ? C57B C58B H58B 119.8 . . ? C58B C59B C54B 121.2(4) . . ? C58B C59B H59B 119.4 . . ? C54B C59B H59B 119.4 . . ? C61B C60B C53B 119.7(4) . . ? C61B C60B H60B 120.2 . . ? C53B C60B H60B 120.2 . . ? N42B C61B C60B 123.2(4) . . ? N42B C61B H61B 118.4 . . ? C60B C61B H61B 118.4 . . ? 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 N42A Sn4A N41A C40A 175.7(3) . . . . ? B10A Sn4A N41A C40A -83.3(3) . . . . ? B7A Sn4A N41A C40A -111.1(3) . . . . ? N42A Sn4A N41A C50A 5.1(3) . . . . ? B10A Sn4A N41A C50A 106.1(3) . . . . ? B7A Sn4A N41A C50A 78.3(3) . . . . ? N41A Sn4A N42A C61A 174.7(4) . . . . ? B10A Sn4A N42A C61A 96.9(3) . . . . ? B7A Sn4A N42A C61A 56.9(3) . . . . ? N41A Sn4A N42A C51A 3.3(3) . . . . ? B10A Sn4A N42A C51A -74.5(3) . . . . ? B7A Sn4A N42A C51A -114.5(3) . . . . ? B7B Sn4B N41B C40B -99.4(3) . . . . ? N42B Sn4B N41B C40B 178.6(3) . . . . ? B10B Sn4B N41B C40B -58.1(3) . . . . ? B3B Sn4B N41B C40B -119.0(3) . . . . ? B7B Sn4B N41B C50B 66.2(3) . . . . ? N42B Sn4B N41B C50B -15.7(3) . . . . ? B10B Sn4B N41B C50B 107.5(3) . . . . ? B3B Sn4B N41B C50B 46.6(4) . . . . ? N41B Sn4B N42B C61B -172.7(3) . . . . ? B7B Sn4B N42B C61B 96.5(3) . . . . ? B10B Sn4B N42B C61B 118.6(3) . . . . ? B3B Sn4B N42B C61B 54.1(3) . . . . ? N41B Sn4B N42B C51B 12.6(3) . . . . ? B7B Sn4B N42B C51B -78.1(3) . . . . ? B10B Sn4B N42B C51B -56.1(3) . . . . ? B3B Sn4B N42B C51B -120.6(3) . . . . ? C5A C1A C2A C3A 0.2(5) . . . . ? B3A C1A C2A C3A 174.2(4) . . . . ? B5A C1A C2A C3A -123.9(4) . . . . ? C5A C1A C2A B6A -165.0(4) . . . . ? B3A C1A C2A B6A 9.1(8) . . . . ? B5A C1A C2A B6A 71.0(5) . . . . ? C5A C1A C2A B9A 127.7(4) . . . . ? B3A C1A C2A B9A -58.3(6) . . . . ? B5A C1A C2A B9A 3.6(4) . . . . ? C1A C2A C3A C4A -18.1(6) . . . . ? B6A C2A C3A C4A 147.9(5) . . . . ? B9A C2A C3A C4A -136.0(5) . . . . ? C2A C3A C4A C5A 28.2(6) . . . . ? C2A C1A C5A C4A 17.3(5) . . . . ? B3A C1A C5A C4A -157.0(5) . . . . ? B5A C1A C5A C4A 121.8(5) . . . . ? C3A C4A C5A C1A -28.4(6) . . . . ? C2A C1A B3A B8A 47.5(7) . . . . ? C5A C1A B3A B8A -139.3(5) . . . . ? B5A C1A B3A B8A -26.3(4) . . . . ? C2A C1A B3A B7A -19.3(7) . . . . ? C5A C1A B3A B7A 153.9(4) . . . . ? B5A C1A B3A B7A -93.1(4) . . . . ? C2A C1A B3A B5A 73.8(5) . . . . ? C5A C1A B3A B5A -113.0(5) . . . . ? C2A C1A B5A B11A -46.3(5) . . . . ? C5A C1A B5A B11A -158.8(5) . . . . ? B3A C1A B5A B11A 84.7(5) . . . . ? C2A C1A B5A B8A -108.4(4) . . . . ? C5A C1A B5A B8A 139.1(4) . . . . ? B3A C1A B5A B8A 22.6(3) . . . . ? C2A C1A B5A B3A -131.1(4) . . . . ? C5A C1A B5A B3A 116.5(5) . . . . ? C2A C1A B5A B9A -3.3(3) . . . . ? C5A C1A B5A B9A -115.8(5) . . . . ? B3A C1A B5A B9A 127.8(4) . . . . ? C1A B3A B5A B11A -120.8(4) . . . . ? B8A B3A B5A B11A 32.5(4) . . . . ? B7A B3A B5A B11A -8.8(5) . . . . ? C1A B3A B5A B8A -153.3(4) . . . . ? B7A B3A B5A B8A -41.3(3) . . . . ? B8A B3A B5A C1A 153.3(4) . . . . ? B7A B3A B5A C1A 112.0(4) . . . . ? C1A B3A B5A B9A -60.1(4) . . . . ? B8A B3A B5A B9A 93.2(4) . . . . ? B7A B3A B5A B9A 51.9(5) . . . . ? C1A B3A B7A B13A 78.1(5) . . . . ? B8A B3A B7A B13A -31.0(4) . . . . ? B5A B3A B7A B13A 11.1(5) . . . . ? C1A B3A B7A B8A 109.1(5) . . . . ? B5A B3A B7A B8A 42.1(3) . . . . ? C1A B3A B7A B10A 13.2(6) . . . . ? B8A B3A B7A B10A -95.9(4) . . . . ? B5A B3A B7A B10A -53.8(5) . . . . ? C1A B3A B7A Sn4A -44.7(4) . . . . ? B8A B3A B7A Sn4A -153.8(3) . . . . ? B5A B3A B7A Sn4A -111.7(3) . . . . ? N42A Sn4A B7A B13A 120.4(4) . . . . ? N41A Sn4A B7A B13A 59.0(4) . . . . ? B10A Sn4A B7A B13A 14.9(3) . . . . ? N42A Sn4A B7A B8A -161.8(4) . . . . ? N41A Sn4A B7A B8A 136.8(4) . . . . ? B10A Sn4A B7A B8A 92.7(5) . . . . ? N42A Sn4A B7A B10A 105.5(2) . . . . ? N41A Sn4A B7A B10A 44.1(3) . . . . ? N42A Sn4A B7A B3A -131.1(2) . . . . ? N41A Sn4A B7A B3A 167.6(2) . . . . ? B10A Sn4A B7A B3A 123.5(4) . . . . ? C1A C2A B6A B12A -59.1(6) . . . . ? C3A C2A B6A B12A 137.6(4) . . . . ? B9A C2A B6A B12A 28.2(4) . . . . ? C1A C2A B6A B9A -87.3(5) . . . . ? C3A C2A B6A B9A 109.4(5) . . . . ? C1A C2A B6A B10A 7.0(6) . . . . ? C3A C2A B6A B10A -156.4(4) . . . . ? B9A C2A B6A B10A 94.2(4) . . . . ? C1A B3A B8A B13A -71.9(5) . . . . ? B7A B3A B8A B13A 32.3(4) . . . . ? B5A B3A B8A B13A -99.1(4) . . . . ? C1A B3A B8A B7A -104.2(5) . . . . ? B5A B3A B8A B7A -131.4(4) . . . . ? C1A B3A B8A B11A -5.3(6) . . . . ? B7A B3A B8A B11A 98.9(4) . . . . ? B5A B3A B8A B11A -32.5(4) . . . . ? C1A B3A B8A B5A 27.2(4) . . . . ? B7A B3A B8A B5A 131.4(4) . . . . ? B13A B7A B8A B3A 145.9(4) . . . . ? B10A B7A B8A B3A 109.9(4) . . . . ? Sn4A B7A B8A B3A 36.6(4) . . . . ? B10A B7A B8A B13A -36.0(3) . . . . ? B3A B7A B8A B13A -145.9(4) . . . . ? Sn4A B7A B8A B13A -109.3(4) . . . . ? B13A B7A B8A B11A 39.9(4) . . . . ? B10A B7A B8A B11A 3.9(5) . . . . ? B3A B7A B8A B11A -106.0(4) . . . . ? Sn4A B7A B8A B11A -69.5(5) . . . . ? B13A B7A B8A B5A 101.1(4) . . . . ? B10A B7A B8A B5A 65.2(4) . . . . ? B3A B7A B8A B5A -44.8(4) . . . . ? Sn4A B7A B8A B5A -8.2(6) . . . . ? B11A B5A B8A B3A -143.9(4) . . . . ? C1A B5A B8A B3A -20.5(3) . . . . ? B9A B5A B8A B3A -109.5(4) . . . . ? B11A B5A B8A B13A -35.3(3) . . . . ? C1A B5A B8A B13A 88.1(4) . . . . ? B3A B5A B8A B13A 108.6(4) . . . . ? B9A B5A B8A B13A -0.8(5) . . . . ? B11A B5A B8A B7A -99.0(4) . . . . ? C1A B5A B8A B7A 24.3(4) . . . . ? B3A B5A B8A B7A 44.9(3) . . . . ? B9A B5A B8A B7A -64.6(4) . . . . ? C1A B5A B8A B11A 123.3(4) . . . . ? B3A B5A B8A B11A 143.9(4) . . . . ? B9A B5A B8A B11A 34.4(3) . . . . ? C1A C2A B9A B11A 34.6(5) . . . . ? C3A C2A B9A B11A 155.3(4) . . . . ? B6A C2A B9A B11A -90.5(5) . . . . ? C1A C2A B9A B12A 99.6(4) . . . . ? C3A C2A B9A B12A -139.6(4) . . . . ? B6A C2A B9A B12A -25.4(3) . . . . ? C1A C2A B9A B6A 125.1(4) . . . . ? C3A C2A B9A B6A -114.2(5) . . . . ? C1A C2A B9A B5A -3.5(4) . . . . ? C3A C2A B9A B5A 117.3(4) . . . . ? B6A C2A B9A B5A -128.5(4) . . . . ? C2A B6A B9A B11A 115.2(4) . . . . ? B12A B6A B9A B11A -35.7(3) . . . . ? B10A B6A B9A B11A 3.2(4) . . . . ? C2A B6A B9A B12A 150.9(4) . . . . ? B10A B6A B9A B12A 38.8(3) . . . . ? B12A B6A B9A C2A -150.9(4) . . . . ? B10A B6A B9A C2A -112.1(4) . . . . ? C2A B6A B9A B5A 55.2(4) . . . . ? B12A B6A B9A B5A -95.7(4) . . . . ? B10A B6A B9A B5A -56.9(4) . . . . ? B8A B5A B9A B11A -36.0(3) . . . . ? C1A B5A B9A B11A -137.9(4) . . . . ? B3A B5A B9A B11A -96.3(4) . . . . ? B11A B5A B9A B12A 37.5(3) . . . . ? B8A B5A B9A B12A 1.5(4) . . . . ? C1A B5A B9A B12A -100.3(4) . . . . ? B3A B5A B9A B12A -58.7(5) . . . . ? B11A B5A B9A C2A 140.5(4) . . . . ? B8A B5A B9A C2A 104.5(3) . . . . ? C1A B5A B9A C2A 2.7(3) . . . . ? B3A B5A B9A C2A 44.3(4) . . . . ? B11A B5A B9A B6A 99.0(4) . . . . ? B8A B5A B9A B6A 63.0(4) . . . . ? C1A B5A B9A B6A -38.9(4) . . . . ? B3A B5A B9A B6A 2.7(5) . . . . ? B13A B7A B10A B12A -36.4(4) . . . . ? B8A B7A B10A B12A -0.4(5) . . . . ? B3A B7A B10A B12A 62.3(5) . . . . ? Sn4A B7A B10A B12A 129.2(3) . . . . ? B8A B7A B10A B13A 36.1(4) . . . . ? B3A B7A B10A B13A 98.8(4) . . . . ? Sn4A B7A B10A B13A 165.6(3) . . . . ? B13A B7A B10A B6A -98.9(4) . . . . ? B8A B7A B10A B6A -62.8(4) . . . . ? B3A B7A B10A B6A -0.1(5) . . . . ? Sn4A B7A B10A B6A 66.7(3) . . . . ? B13A B7A B10A Sn4A -165.6(3) . . . . ? B8A B7A B10A Sn4A -129.5(3) . . . . ? B3A B7A B10A Sn4A -66.8(3) . . . . ? C2A B6A B10A B12A -107.0(4) . . . . ? B9A B6A B10A B12A -39.6(3) . . . . ? C2A B6A B10A B13A -73.6(5) . . . . ? B12A B6A B10A B13A 33.4(3) . . . . ? B9A B6A B10A B13A -6.2(4) . . . . ? C2A B6A B10A B7A -9.5(5) . . . . ? B12A B6A B10A B7A 97.5(4) . . . . ? B9A B6A B10A B7A 57.9(4) . . . . ? C2A B6A B10A Sn4A 54.6(3) . . . . ? B12A B6A B10A Sn4A 161.6(3) . . . . ? B9A B6A B10A Sn4A 122.1(3) . . . . ? N42A Sn4A B10A B12A -174.9(4) . . . . ? N41A Sn4A B10A B12A 120.6(4) . . . . ? B7A Sn4A B10A B12A -99.7(5) . . . . ? N42A Sn4A B10A B13A -91.3(4) . . . . ? N41A Sn4A B10A B13A -155.8(4) . . . . ? B7A Sn4A B10A B13A -16.2(3) . . . . ? N42A Sn4A B10A B7A -75.1(2) . . . . ? N41A Sn4A B10A B7A -139.6(2) . . . . ? N42A Sn4A B10A B6A 164.1(2) . . . . ? N41A Sn4A B10A B6A 99.6(2) . . . . ? B7A Sn4A B10A B6A -120.7(3) . . . . ? B8A B5A B11A B9A 139.2(4) . . . . ? C1A B5A B11A B9A 54.8(5) . . . . ? B3A B5A B11A B9A 107.9(4) . . . . ? C1A B5A B11A B8A -84.5(5) . . . . ? B3A B5A B11A B8A -31.3(3) . . . . ? B9A B5A B11A B8A -139.2(4) . . . . ? B8A B5A B11A B13A 34.9(4) . . . . ? C1A B5A B11A B13A -49.6(6) . . . . ? B3A B5A B11A B13A 3.6(5) . . . . ? B9A B5A B11A B13A -104.3(4) . . . . ? B8A B5A B11A B12A 99.5(4) . . . . ? C1A B5A B11A B12A 15.1(7) . . . . ? B3A B5A B11A B12A 68.2(5) . . . . ? B9A B5A B11A B12A -39.7(4) . . . . ? B12A B9A B11A B5A -137.8(4) . . . . ? C2A B9A B11A B5A -46.6(4) . . . . ? B6A B9A B11A B5A -103.3(4) . . . . ? B12A B9A B11A B8A -98.0(4) . . . . ? C2A B9A B11A B8A -6.8(6) . . . . ? B6A B9A B11A B8A -63.5(5) . . . . ? B5A B9A B11A B8A 39.8(4) . . . . ? B12A B9A B11A B13A -33.7(3) . . . . ? C2A B9A B11A B13A 57.6(5) . . . . ? B6A B9A B11A B13A 0.9(5) . . . . ? B5A B9A B11A B13A 104.1(4) . . . . ? C2A B9A B11A B12A 91.2(4) . . . . ? B6A B9A B11A B12A 34.6(3) . . . . ? B5A B9A B11A B12A 137.8(4) . . . . ? B3A B8A B11A B5A 34.4(4) . . . . ? B13A B8A B11A B5A 141.1(4) . . . . ? B7A B8A B11A B5A 101.5(4) . . . . ? B3A B8A B11A B9A -7.7(6) . . . . ? B13A B8A B11A B9A 99.1(4) . . . . ? B7A B8A B11A B9A 59.5(5) . . . . ? B5A B8A B11A B9A -42.0(4) . . . . ? B3A B8A B11A B13A -106.8(4) . . . . ? B7A B8A B11A B13A -39.6(3) . . . . ? B5A B8A B11A B13A -141.1(4) . . . . ? B3A B8A B11A B12A -73.2(5) . . . . ? B13A B8A B11A B12A 33.6(3) . . . . ? B7A B8A B11A B12A -6.0(5) . . . . ? B5A B8A B11A B12A -107.6(4) . . . . ? C2A B6A B12A B10A 105.3(4) . . . . ? B9A B6A B12A B10A 134.6(4) . . . . ? C2A B6A B12A B13A 71.0(5) . . . . ? B9A B6A B12A B13A 100.2(4) . . . . ? B10A B6A B12A B13A -34.4(4) . . . . ? C2A B6A B12A B9A -29.3(4) . . . . ? B10A B6A B12A B9A -134.6(4) . . . . ? C2A B6A B12A B11A 5.7(5) . . . . ? B9A B6A B12A B11A 35.0(3) . . . . ? B10A B6A B12A B11A -99.6(4) . . . . ? B13A B10A B12A B6A -143.3(4) . . . . ? B7A B10A B12A B6A -107.4(4) . . . . ? Sn4A B10A B12A B6A -24.3(4) . . . . ? B7A B10A B12A B13A 35.9(3) . . . . ? B6A B10A B12A B13A 143.3(4) . . . . ? Sn4A B10A B12A B13A 119.0(4) . . . . ? B13A B10A B12A B9A -101.4(4) . . . . ? B7A B10A B12A B9A -65.5(4) . . . . ? B6A B10A B12A B9A 42.0(3) . . . . ? Sn4A B10A B12A B9A 17.6(6) . . . . ? B13A B10A B12A B11A -39.2(3) . . . . ? B7A B10A B12A B11A -3.3(5) . . . . ? B6A B10A B12A B11A 104.1(4) . . . . ? Sn4A B10A B12A B11A 79.8(5) . . . . ? B11A B9A B12A B6A 140.8(4) . . . . ? C2A B9A B12A B6A 23.6(3) . . . . ? B5A B9A B12A B6A 105.4(4) . . . . ? B11A B9A B12A B10A 98.0(4) . . . . ? C2A B9A B12A B10A -19.3(5) . . . . ? B6A B9A B12A B10A -42.8(3) . . . . ? B5A B9A B12A B10A 62.6(4) . . . . ? B11A B9A B12A B13A 33.7(3) . . . . ? C2A B9A B12A B13A -83.5(4) . . . . ? B6A B9A B12A B13A -107.1(4) . . . . ? B5A B9A B12A B13A -1.7(4) . . . . ? C2A B9A B12A B11A -117.3(4) . . . . ? B6A B9A B12A B11A -140.8(4) . . . . ? B5A B9A B12A B11A -35.4(3) . . . . ? B5A B11A B12A B6A 6.4(5) . . . . ? B9A B11A B12A B6A -36.3(4) . . . . ? B8A B11A B12A B6A 73.3(5) . . . . ? B13A B11A B12A B6A 106.6(4) . . . . ? B5A B11A B12A B10A -61.1(5) . . . . ? B9A B11A B12A B10A -103.7(4) . . . . ? B8A B11A B12A B10A 5.8(5) . . . . ? B13A B11A B12A B10A 39.1(3) . . . . ? B5A B11A B12A B13A -100.2(4) . . . . ? B9A B11A B12A B13A -142.9(4) . . . . ? B8A B11A B12A B13A -33.3(4) . . . . ? B5A B11A B12A B9A 42.7(4) . . . . ? B8A B11A B12A B9A 109.6(4) . . . . ? B13A B11A B12A B9A 142.9(4) . . . . ? B3A B8A B13A B7A -33.3(4) . . . . ? B11A B8A B13A B7A -135.4(4) . . . . ? B5A B8A B13A B7A -101.2(4) . . . . ? B3A B8A B13A B10A 3.9(5) . . . . ? B7A B8A B13A B10A 37.2(4) . . . . ? B11A B8A B13A B10A -98.2(4) . . . . ? B5A B8A B13A B10A -64.0(5) . . . . ? B3A B8A B13A B12A 67.8(5) . . . . ? B7A B8A B13A B12A 101.1(4) . . . . ? B11A B8A B13A B12A -34.3(3) . . . . ? B5A B8A B13A B12A -0.2(5) . . . . ? B3A B8A B13A B11A 102.1(4) . . . . ? B7A B8A B13A B11A 135.4(4) . . . . ? B5A B8A B13A B11A 34.1(3) . . . . ? B10A B7A B13A B8A 139.6(4) . . . . ? B3A B7A B13A B8A 30.4(4) . . . . ? Sn4A B7A B13A B8A 123.8(4) . . . . ? B8A B7A B13A B10A -139.6(4) . . . . ? B3A B7A B13A B10A -109.2(4) . . . . ? Sn4A B7A B13A B10A -15.8(3) . . . . ? B8A B7A B13A B12A -103.4(4) . . . . ? B10A B7A B13A B12A 36.2(4) . . . . ? B3A B7A B13A B12A -73.0(5) . . . . ? Sn4A B7A B13A B12A 20.4(5) . . . . ? B8A B7A B13A B11A -39.6(3) . . . . ? B10A B7A B13A B11A 100.0(4) . . . . ? B3A B7A B13A B11A -9.2(5) . . . . ? Sn4A B7A B13A B11A 84.2(4) . . . . ? B12A B10A B13A B8A 103.0(4) . . . . ? B7A B10A B13A B8A -36.7(4) . . . . ? B6A B10A B13A B8A 70.5(4) . . . . ? Sn4A B10A B13A B8A -18.6(6) . . . . ? B12A B10A B13A B7A 139.7(4) . . . . ? B6A B10A B13A B7A 107.3(4) . . . . ? Sn4A B10A B13A B7A 18.1(4) . . . . ? B7A B10A B13A B12A -139.7(4) . . . . ? B6A B10A B13A B12A -32.4(3) . . . . ? Sn4A B10A B13A B12A -121.6(4) . . . . ? B12A B10A B13A B11A 39.2(3) . . . . ? B7A B10A B13A B11A -100.5(4) . . . . ? B6A B10A B13A B11A 6.7(5) . . . . ? Sn4A B10A B13A B11A -82.5(5) . . . . ? B6A B12A B13A B8A -65.7(5) . . . . ? B10A B12A B13A B8A -101.5(4) . . . . ? B9A B12A B13A B8A 1.2(5) . . . . ? B11A B12A B13A B8A 34.3(3) . . . . ? B6A B12A B13A B7A -1.3(5) . . . . ? B10A B12A B13A B7A -37.0(4) . . . . ? B9A B12A B13A B7A 65.7(5) . . . . ? B11A B12A B13A B7A 98.8(4) . . . . ? B6A B12A B13A B10A 35.7(4) . . . . ? B9A B12A B13A B10A 102.7(4) . . . . ? B11A B12A B13A B10A 135.8(4) . . . . ? B6A B12A B13A B11A -100.1(4) . . . . ? B10A B12A B13A B11A -135.8(4) . . . . ? B9A B12A B13A B11A -33.1(3) . . . . ? B5A B11A B13A B8A -36.1(4) . . . . ? B9A B11A B13A B8A -108.6(4) . . . . ? B12A B11A B13A B8A -142.6(4) . . . . ? B5A B11A B13A B7A 3.4(5) . . . . ? B9A B11A B13A B7A -69.1(4) . . . . ? B8A B11A B13A B7A 39.5(3) . . . . ? B12A B11A B13A B7A -103.1(4) . . . . ? B5A B11A B13A B10A 67.7(4) . . . . ? B9A B11A B13A B10A -4.8(5) . . . . ? B8A B11A B13A B10A 103.8(4) . . . . ? B12A B11A B13A B10A -38.8(3) . . . . ? B5A B11A B13A B12A 106.5(4) . . . . ? B9A B11A B13A B12A 34.0(3) . . . . ? B8A B11A B13A B12A 142.6(4) . . . . ? C50A N41A C40A C41A 2.0(6) . . . . ? Sn4A N41A C40A C41A -168.9(3) . . . . ? N41A C40A C41A C42A 1.8(7) . . . . ? C40A C41A C42A C49A -3.8(6) . . . . ? C40A C41A C42A C43A 176.7(4) . . . . ? C41A C42A C43A C48A 163.7(4) . . . . ? C49A C42A C43A C48A -15.7(6) . . . . ? C41A C42A C43A C44A -15.2(6) . . . . ? C49A C42A C43A C44A 165.3(4) . . . . ? C48A C43A C44A C45A -2.0(7) . . . . ? C42A C43A C44A C45A 177.0(4) . . . . ? C43A C44A C45A C46A 0.7(7) . . . . ? C44A C45A C46A C47A 1.0(7) . . . . ? C45A C46A C47A C48A -1.3(7) . . . . ? C46A C47A C48A C43A -0.1(7) . . . . ? C44A C43A C48A C47A 1.7(6) . . . . ? C42A C43A C48A C47A -177.3(4) . . . . ? C41A C42A C49A C50A 2.4(6) . . . . ? C43A C42A C49A C50A -178.2(4) . . . . ? C40A N41A C50A C49A -3.4(6) . . . . ? Sn4A N41A C50A C49A 167.3(3) . . . . ? C40A N41A C50A C51A 177.5(4) . . . . ? Sn4A N41A C50A C51A -11.9(5) . . . . ? C42A C49A C50A N41A 1.2(6) . . . . ? C42A C49A C50A C51A -179.7(4) . . . . ? C61A N42A C51A C52A -3.8(6) . . . . ? Sn4A N42A C51A C52A 167.6(3) . . . . ? C61A N42A C51A C50A 178.3(4) . . . . ? Sn4A N42A C51A C50A -10.3(5) . . . . ? N41A C50A C51A N42A 14.1(5) . . . . ? C49A C50A C51A N42A -165.1(4) . . . . ? N41A C50A C51A C52A -163.8(4) . . . . ? C49A C50A C51A C52A 17.1(6) . . . . ? N42A C51A C52A C53A -0.5(6) . . . . ? C50A C51A C52A C53A 177.2(4) . . . . ? C51A C52A C53A C60A 4.6(6) . . . . ? C51A C52A C53A C54A -173.6(4) . . . . ? C60A C53A C54A C55A 140.3(5) . . . . ? C52A C53A C54A C55A -41.6(6) . . . . ? C60A C53A C54A C59A -39.3(6) . . . . ? C52A C53A C54A C59A 138.8(5) . . . . ? C59A C54A C55A C56A 1.8(7) . . . . ? C53A C54A C55A C56A -177.8(4) . . . . ? C54A C55A C56A C57A -2.0(8) . . . . ? C55A C56A C57A C58A 0.7(9) . . . . ? C56A C57A C58A C59A 0.7(9) . . . . ? C57A C58A C59A C54A -0.9(9) . . . . ? C55A C54A C59A C58A -0.4(7) . . . . ? C53A C54A C59A C58A 179.2(5) . . . . ? C52A C53A C60A C61A -4.4(6) . . . . ? C54A C53A C60A C61A 173.8(4) . . . . ? C51A N42A C61A C60A 4.0(7) . . . . ? Sn4A N42A C61A C60A -167.6(4) . . . . ? C53A C60A C61A N42A 0.1(7) . . . . ? C5B C1B C2B C3B 1.3(5) . . . . ? B3B C1B C2B C3B 168.2(4) . . . . ? B5B C1B C2B C3B -124.8(4) . . . . ? C5B C1B C2B B6B -174.7(5) . . . . ? B3B C1B C2B B6B -7.8(8) . . . . ? B5B C1B C2B B6B 59.2(6) . . . . ? C5B C1B C2B B9B 122.5(4) . . . . ? B3B C1B C2B B9B -70.6(5) . . . . ? B5B C1B C2B B9B -3.6(4) . . . . ? C1B C2B C3B C4B 18.8(5) . . . . ? B6B C2B C3B C4B -165.0(4) . . . . ? B9B C2B C3B C4B -85.7(5) . . . . ? C2B C3B C4B C5B -31.1(5) . . . . ? C3B C4B C5B C1B 31.3(5) . . . . ? C2B C1B C5B C4B -20.9(5) . . . . ? B3B C1B C5B C4B 171.4(4) . . . . ? B5B C1B C5B C4B 95.6(5) . . . . ? C2B C1B B3B B8B 58.5(6) . . . . ? C5B C1B B3B B8B -136.1(4) . . . . ? B5B C1B B3B B8B -27.6(4) . . . . ? C2B C1B B3B B5B 86.1(5) . . . . ? C5B C1B B3B B5B -108.5(5) . . . . ? C2B C1B B3B B7B -6.7(7) . . . . ? C5B C1B B3B B7B 158.7(4) . . . . ? B5B C1B B3B B7B -92.8(4) . . . . ? C2B C1B B3B Sn4B -56.2(4) . . . . ? C5B C1B B3B Sn4B 109.1(4) . . . . ? B5B C1B B3B Sn4B -142.4(3) . . . . ? N41B Sn4B B3B C1B 159.7(2) . . . . ? B7B Sn4B B3B C1B 129.7(4) . . . . ? N42B Sn4B B3B C1B -146.0(3) . . . . ? B10B Sn4B B3B C1B 92.7(3) . . . . ? N41B Sn4B B3B B8B 46.0(4) . . . . ? B7B Sn4B B3B B8B 16.0(3) . . . . ? N42B Sn4B B3B B8B 100.3(3) . . . . ? B10B Sn4B B3B B8B -21.0(3) . . . . ? N41B Sn4B B3B B5B 117.2(4) . . . . ? B7B Sn4B B3B B5B 87.2(4) . . . . ? N42B Sn4B B3B B5B 171.5(4) . . . . ? B10B Sn4B B3B B5B 50.2(4) . . . . ? N41B Sn4B B3B B7B 30.0(3) . . . . ? N42B Sn4B B3B B7B 84.3(2) . . . . ? B10B Sn4B B3B B7B -37.0(3) . . . . ? C2B C1B B5B B11B -35.1(6) . . . . ? C5B C1B B5B B11B -155.2(4) . . . . ? B3B C1B B5B B11B 90.9(5) . . . . ? C2B C1B B5B B8B -100.8(4) . . . . ? C5B C1B B5B B8B 139.2(4) . . . . ? B3B C1B B5B B8B 25.2(4) . . . . ? C2B C1B B5B B3B -125.9(4) . . . . ? C5B C1B B5B B3B 114.0(5) . . . . ? C2B C1B B5B B9B 3.4(4) . . . . ? C5B C1B B5B B9B -116.7(4) . . . . ? B3B C1B B5B B9B 129.4(4) . . . . ? C1B B3B B5B B11B -116.8(4) . . . . ? B8B B3B B5B B11B 34.6(4) . . . . ? B7B B3B B5B B11B -3.8(5) . . . . ? Sn4B B3B B5B B11B -69.4(5) . . . . ? C1B B3B B5B B8B -151.4(4) . . . . ? B7B B3B B5B B8B -38.4(3) . . . . ? Sn4B B3B B5B B8B -104.0(4) . . . . ? B8B B3B B5B C1B 151.4(4) . . . . ? B7B B3B B5B C1B 113.0(4) . . . . ? Sn4B B3B B5B C1B 47.4(3) . . . . ? C1B B3B B5B B9B -55.3(4) . . . . ? B8B B3B B5B B9B 96.1(4) . . . . ? B7B B3B B5B B9B 57.7(5) . . . . ? Sn4B B3B B5B B9B -7.9(6) . . . . ? C1B C2B B6B B12B -49.1(7) . . . . ? C3B C2B B6B B12B 135.4(5) . . . . ? B9B C2B B6B B12B 26.4(4) . . . . ? C1B C2B B6B B10B 18.0(7) . . . . ? C3B C2B B6B B10B -157.4(4) . . . . ? B9B C2B B6B B10B 93.5(4) . . . . ? C1B C2B B6B B9B -75.6(5) . . . . ? C3B C2B B6B B9B 109.0(5) . . . . ? C1B B3B B7B B8B 106.3(4) . . . . ? B5B B3B B7B B8B 39.4(4) . . . . ? Sn4B B3B B7B B8B 163.2(3) . . . . ? C1B B3B B7B B13B 72.7(5) . . . . ? B8B B3B B7B B13B -33.6(4) . . . . ? B5B B3B B7B B13B 5.8(5) . . . . ? Sn4B B3B B7B B13B 129.6(4) . . . . ? C1B B3B B7B B10B 8.2(5) . . . . ? B8B B3B B7B B10B -98.0(4) . . . . ? B5B B3B B7B B10B -58.6(5) . . . . ? Sn4B B3B B7B B10B 65.1(3) . . . . ? C1B B3B B7B Sn4B -56.9(4) . . . . ? B8B B3B B7B Sn4B -163.2(3) . . . . ? B5B B3B B7B Sn4B -123.7(3) . . . . ? N41B Sn4B B7B B8B -175.0(4) . . . . ? N42B Sn4B B7B B8B -109.1(4) . . . . ? B10B Sn4B B7B B8B 101.4(5) . . . . ? B3B Sn4B B7B B8B -19.1(4) . . . . ? N41B Sn4B B7B B13B 100.7(4) . . . . ? N42B Sn4B B7B B13B 166.6(5) . . . . ? B10B Sn4B B7B B13B 17.1(4) . . . . ? B3B Sn4B B7B B13B -103.4(5) . . . . ? N41B Sn4B B7B B10B 83.6(3) . . . . ? N42B Sn4B B7B B10B 149.4(3) . . . . ? B3B Sn4B B7B B10B -120.6(4) . . . . ? N41B Sn4B B7B B3B -155.8(2) . . . . ? N42B Sn4B B7B B3B -90.0(2) . . . . ? B10B Sn4B B7B B3B 120.6(4) . . . . ? B13B B7B B8B B3B 143.2(4) . . . . ? B10B B7B B8B B3B 107.1(4) . . . . ? Sn4B B7B B8B B3B 21.9(4) . . . . ? B10B B7B B8B B13B -36.0(4) . . . . ? B3B B7B B8B B13B -143.2(4) . . . . ? Sn4B B7B B8B B13B -121.3(5) . . . . ? B13B B7B B8B B5B 101.1(4) . . . . ? B10B B7B B8B B5B 65.1(5) . . . . ? B3B B7B B8B B5B -42.1(4) . . . . ? Sn4B B7B B8B B5B -20.2(6) . . . . ? B13B B7B B8B B11B 39.0(4) . . . . ? B10B B7B B8B B11B 3.0(5) . . . . ? B3B B7B B8B B11B -104.2(4) . . . . ? Sn4B B7B B8B B11B -82.3(5) . . . . ? C1B B3B B8B B7B -105.7(5) . . . . ? B5B B3B B8B B7B -134.4(4) . . . . ? Sn4B B3B B8B B7B -16.9(3) . . . . ? C1B B3B B8B B13B -70.8(5) . . . . ? B5B B3B B8B B13B -99.5(4) . . . . ? B7B B3B B8B B13B 34.9(4) . . . . ? Sn4B B3B B8B B13B 18.1(5) . . . . ? C1B B3B B8B B5B 28.7(4) . . . . ? B7B B3B B8B B5B 134.4(4) . . . . ? Sn4B B3B B8B B5B 117.6(4) . . . . ? C1B B3B B8B B11B -4.9(6) . . . . ? B5B B3B B8B B11B -33.5(4) . . . . ? B7B B3B B8B B11B 100.9(4) . . . . ? Sn4B B3B B8B B11B 84.0(4) . . . . ? B11B B5B B8B B7B -99.3(4) . . . . ? C1B B5B B8B B7B 20.0(5) . . . . ? B3B B5B B8B B7B 43.2(4) . . . . ? B9B B5B B8B B7B -63.5(4) . . . . ? B11B B5B B8B B3B -142.5(4) . . . . ? C1B B5B B8B B3B -23.2(3) . . . . ? B9B B5B B8B B3B -106.7(4) . . . . ? B11B B5B B8B B13B -34.6(4) . . . . ? C1B B5B B8B B13B 84.7(4) . . . . ? B3B B5B B8B B13B 107.9(4) . . . . ? B9B B5B B8B B13B 1.2(5) . . . . ? C1B B5B B8B B11B 119.3(4) . . . . ? B3B B5B B8B B11B 142.5(4) . . . . ? B9B B5B B8B B11B 35.8(3) . . . . ? C1B C2B B9B B11B 44.5(6) . . . . ? C3B C2B B9B B11B 157.2(5) . . . . ? B6B C2B B9B B11B -85.3(5) . . . . ? C1B C2B B9B B12B 107.2(4) . . . . ? C3B C2B B9B B12B -140.1(4) . . . . ? B6B C2B B9B B12B -22.6(4) . . . . ? C1B C2B B9B B6B 129.8(4) . . . . ? C3B C2B B9B B6B -117.5(5) . . . . ? C1B C2B B9B B5B 3.3(4) . . . . ? C3B C2B B9B B5B 115.9(4) . . . . ? B6B C2B B9B B5B -126.6(4) . . . . ? C2B B6B B9B B11B 119.9(4) . . . . ? B12B B6B B9B B11B -33.4(4) . . . . ? B10B B6B B9B B11B 7.3(5) . . . . ? C2B B6B B9B B12B 153.3(4) . . . . ? B10B B6B B9B B12B 40.7(3) . . . . ? B12B B6B B9B C2B -153.3(4) . . . . ? B10B B6B B9B C2B -112.6(4) . . . . ? C2B B6B B9B B5B 60.0(4) . . . . ? B12B B6B B9B B5B -93.3(4) . . . . ? B10B B6B B9B B5B -52.5(5) . . . . ? B8B B5B B9B B11B -37.7(4) . . . . ? C1B B5B B9B B11B -141.5(4) . . . . ? B3B B5B B9B B11B -100.0(4) . . . . ? B11B B5B B9B B12B 37.5(4) . . . . ? B8B B5B B9B B12B -0.2(5) . . . . ? C1B B5B B9B B12B -104.0(4) . . . . ? B3B B5B B9B B12B -62.5(5) . . . . ? B11B B5B B9B C2B 138.8(4) . . . . ? B8B B5B B9B C2B 101.1(4) . . . . ? C1B B5B B9B C2B -2.6(3) . . . . ? B3B B5B B9B C2B 38.8(4) . . . . ? B11B B5B B9B B6B 97.2(4) . . . . ? B8B B5B B9B B6B 59.5(5) . . . . ? C1B B5B B9B B6B -44.2(4) . . . . ? B3B B5B B9B B6B -2.8(6) . . . . ? B8B B7B B10B B13B 36.4(4) . . . . ? B3B B7B B10B B13B 99.3(4) . . . . ? Sn4B B7B B10B B13B 165.2(3) . . . . ? B8B B7B B10B B12B 0.5(5) . . . . ? B13B B7B B10B B12B -35.9(4) . . . . ? B3B B7B B10B B12B 63.4(5) . . . . ? Sn4B B7B B10B B12B 129.3(4) . . . . ? B8B B7B B10B B6B -61.7(5) . . . . ? B13B B7B B10B B6B -98.1(4) . . . . ? B3B B7B B10B B6B 1.2(5) . . . . ? Sn4B B7B B10B B6B 67.1(3) . . . . ? B8B B7B B10B Sn4B -128.8(4) . . . . ? B13B B7B B10B Sn4B -165.2(3) . . . . ? B3B B7B B10B Sn4B -65.9(3) . . . . ? C2B B6B B10B B13B -77.8(5) . . . . ? B12B B6B B10B B13B 31.3(4) . . . . ? B9B B6B B10B B13B -10.2(5) . . . . ? C2B B6B B10B B12B -109.1(5) . . . . ? B9B B6B B10B B12B -41.6(4) . . . . ? C2B B6B B10B B7B -13.2(6) . . . . ? B12B B6B B10B B7B 95.9(4) . . . . ? B9B B6B B10B B7B 54.4(5) . . . . ? C2B B6B B10B Sn4B 43.8(4) . . . . ? B12B B6B B10B Sn4B 152.9(3) . . . . ? B9B B6B B10B Sn4B 111.3(3) . . . . ? N41B Sn4B B10B B13B -108.1(4) . . . . ? B7B Sn4B B10B B13B -15.1(3) . . . . ? N42B Sn4B B10B B13B -49.4(4) . . . . ? B3B Sn4B B10B B13B 22.7(4) . . . . ? N41B Sn4B B10B B12B 175.5(5) . . . . ? B7B Sn4B B10B B12B -91.5(5) . . . . ? N42B Sn4B B10B B12B -125.8(4) . . . . ? B3B Sn4B B10B B12B -53.7(4) . . . . ? N41B Sn4B B10B B7B -93.0(3) . . . . ? N42B Sn4B B10B B7B -34.3(3) . . . . ? B3B Sn4B B10B B7B 37.8(3) . . . . ? N41B Sn4B B10B B6B 143.9(3) . . . . ? B7B Sn4B B10B B6B -123.1(4) . . . . ? N42B Sn4B B10B B6B -157.4(2) . . . . ? B3B Sn4B B10B B6B -85.3(3) . . . . ? B8B B5B B11B B9B 137.9(4) . . . . ? C1B B5B B11B B9B 46.9(5) . . . . ? B3B B5B B11B B9B 104.3(4) . . . . ? C1B B5B B11B B8B -91.0(5) . . . . ? B3B B5B B11B B8B -33.6(4) . . . . ? B9B B5B B11B B8B -137.9(4) . . . . ? B8B B5B B11B B13B 34.1(4) . . . . ? C1B B5B B11B B13B -56.9(6) . . . . ? B3B B5B B11B B13B 0.5(5) . . . . ? B9B B5B B11B B13B -103.8(4) . . . . ? B8B B5B B11B B12B 97.4(4) . . . . ? C1B B5B B11B B12B 6.3(6) . . . . ? B3B B5B B11B B12B 63.7(5) . . . . ? B9B B5B B11B B12B -40.6(4) . . . . ? B12B B9B B11B B5B -137.5(4) . . . . ? C2B B9B B11B B5B -52.4(5) . . . . ? B6B B9B B11B B5B -105.6(4) . . . . ? B12B B9B B11B B8B -97.9(4) . . . . ? C2B B9B B11B B8B -12.8(7) . . . . ? B6B B9B B11B B8B -65.9(5) . . . . ? B5B B9B B11B B8B 39.6(4) . . . . ? B12B B9B B11B B13B -33.9(4) . . . . ? C2B B9B B11B B13B 51.2(6) . . . . ? B6B B9B B11B B13B -1.9(5) . . . . ? B5B B9B B11B B13B 103.7(4) . . . . ? C2B B9B B11B B12B 85.1(5) . . . . ? B6B B9B B11B B12B 32.0(4) . . . . ? B5B B9B B11B B12B 137.5(4) . . . . ? B7B B8B B11B B5B 103.1(4) . . . . ? B3B B8B B11B B5B 34.8(4) . . . . ? B13B B8B B11B B5B 142.0(4) . . . . ? B7B B8B B11B B9B 60.6(5) . . . . ? B3B B8B B11B B9B -7.7(6) . . . . ? B13B B8B B11B B9B 99.5(4) . . . . ? B5B B8B B11B B9B -42.5(4) . . . . ? B7B B8B B11B B13B -38.9(4) . . . . ? B3B B8B B11B B13B -107.2(4) . . . . ? B5B B8B B11B B13B -142.0(4) . . . . ? B7B B8B B11B B12B -5.3(5) . . . . ? B3B B8B B11B B12B -73.6(5) . . . . ? B13B B8B B11B B12B 33.6(4) . . . . ? B5B B8B B11B B12B -108.4(4) . . . . ? C2B B6B B12B B13B 72.0(6) . . . . ? B10B B6B B12B B13B -32.9(4) . . . . ? B9B B6B B12B B13B 99.4(4) . . . . ? C2B B6B B12B B10B 104.9(5) . . . . ? B9B B6B B12B B10B 132.3(4) . . . . ? C2B B6B B12B B11B 5.8(6) . . . . ? B10B B6B B12B B11B -99.1(4) . . . . ? B9B B6B B12B B11B 33.2(4) . . . . ? C2B B6B B12B B9B -27.4(4) . . . . ? B10B B6B B12B B9B -132.3(4) . . . . ? B13B B10B B12B B6B -145.3(4) . . . . ? B7B B10B B12B B6B -109.4(4) . . . . ? Sn4B B10B B12B B6B -37.9(4) . . . . ? B7B B10B B12B B13B 35.9(4) . . . . ? B6B B10B B12B B13B 145.3(4) . . . . ? Sn4B B10B B12B B13B 107.4(5) . . . . ? B13B B10B B12B B11B -39.6(4) . . . . ? B7B B10B B12B B11B -3.8(5) . . . . ? B6B B10B B12B B11B 105.7(4) . . . . ? Sn4B B10B B12B B11B 67.8(5) . . . . ? B13B B10B B12B B9B -101.0(4) . . . . ? B7B B10B B12B B9B -65.2(5) . . . . ? B6B B10B B12B B9B 44.3(4) . . . . ? Sn4B B10B B12B B9B 6.4(6) . . . . ? B5B B11B B12B B6B 8.1(6) . . . . ? B9B B11B B12B B6B -35.0(4) . . . . ? B8B B11B B12B B6B 73.1(5) . . . . ? B13B B11B B12B B6B 107.0(4) . . . . ? B5B B11B B12B B13B -98.9(4) . . . . ? B9B B11B B12B B13B -142.0(4) . . . . ? B8B B11B B12B B13B -33.9(4) . . . . ? B5B B11B B12B B10B -59.4(5) . . . . ? B9B B11B B12B B10B -102.5(4) . . . . ? B8B B11B B12B B10B 5.6(5) . . . . ? B13B B11B B12B B10B 39.5(4) . . . . ? B5B B11B B12B B9B 43.1(4) . . . . ? B8B B11B B12B B9B 108.1(4) . . . . ? B13B B11B B12B B9B 142.0(4) . . . . ? B11B B9B B12B B6B 143.1(4) . . . . ? C2B B9B B12B B6B 20.5(3) . . . . ? B5B B9B B12B B6B 107.7(4) . . . . ? B11B B9B B12B B13B 34.5(4) . . . . ? C2B B9B B12B B13B -88.1(4) . . . . ? B6B B9B B12B B13B -108.6(4) . . . . ? B5B B9B B12B B13B -0.9(5) . . . . ? B11B B9B B12B B10B 98.5(4) . . . . ? C2B B9B B12B B10B -24.0(5) . . . . ? B6B B9B B12B B10B -44.5(4) . . . . ? B5B B9B B12B B10B 63.2(5) . . . . ? C2B B9B B12B B11B -122.5(4) . . . . ? B6B B9B B12B B11B -143.1(4) . . . . ? B5B B9B B12B B11B -35.3(3) . . . . ? B6B B12B B13B B8B -66.3(5) . . . . ? B10B B12B B13B B8B -100.3(4) . . . . ? B11B B12B B13B B8B 35.2(4) . . . . ? B9B B12B B13B B8B 1.7(5) . . . . ? B6B B12B B13B B10B 34.1(4) . . . . ? B11B B12B B13B B10B 135.5(4) . . . . ? B9B B12B B13B B10B 102.0(4) . . . . ? B6B B12B B13B B7B -2.8(6) . . . . ? B10B B12B B13B B7B -36.9(4) . . . . ? B11B B12B B13B B7B 98.6(4) . . . . ? B9B B12B B13B B7B 65.2(5) . . . . ? B6B B12B B13B B11B -101.5(5) . . . . ? B10B B12B B13B B11B -135.5(4) . . . . ? B9B B12B B13B B11B -33.5(4) . . . . ? B7B B8B B13B B12B 101.1(4) . . . . ? B3B B8B B13B B12B 64.9(5) . . . . ? B5B B8B B13B B12B -1.9(5) . . . . ? B11B B8B B13B B12B -35.5(4) . . . . ? B7B B8B B13B B10B 36.6(4) . . . . ? B3B B8B B13B B10B 0.3(6) . . . . ? B5B B8B B13B B10B -66.4(5) . . . . ? B11B B8B B13B B10B -100.1(4) . . . . ? B3B B8B B13B B7B -36.3(4) . . . . ? B5B B8B B13B B7B -103.0(4) . . . . ? B11B B8B B13B B7B -136.7(4) . . . . ? B7B B8B B13B B11B 136.7(4) . . . . ? B3B B8B B13B B11B 100.4(5) . . . . ? B5B B8B B13B B11B 33.7(4) . . . . ? B7B B10B B13B B12B -139.7(4) . . . . ? B6B B10B B13B B12B -30.7(4) . . . . ? Sn4B B10B B13B B12B -123.9(4) . . . . ? B12B B10B B13B B8B 103.9(4) . . . . ? B7B B10B B13B B8B -35.8(4) . . . . ? B6B B10B B13B B8B 73.2(5) . . . . ? Sn4B B10B B13B B8B -20.0(5) . . . . ? B12B B10B B13B B7B 139.7(4) . . . . ? B6B B10B B13B B7B 109.0(4) . . . . ? Sn4B B10B B13B B7B 15.8(4) . . . . ? B12B B10B B13B B11B 40.1(4) . . . . ? B7B B10B B13B B11B -99.6(4) . . . . ? B6B B10B B13B B11B 9.4(5) . . . . ? Sn4B B10B B13B B11B -83.8(4) . . . . ? B8B B7B B13B B12B -103.1(4) . . . . ? B10B B7B B13B B12B 36.6(4) . . . . ? B3B B7B B13B B12B -70.4(5) . . . . ? Sn4B B7B B13B B12B 17.4(6) . . . . ? B10B B7B B13B B8B 139.8(4) . . . . ? B3B B7B B13B B8B 32.8(4) . . . . ? Sn4B B7B B13B B8B 120.6(5) . . . . ? B8B B7B B13B B10B -139.8(4) . . . . ? B3B B7B B13B B10B -107.0(4) . . . . ? Sn4B B7B B13B B10B -19.2(4) . . . . ? B8B B7B B13B B11B -38.5(4) . . . . ? B10B B7B B13B B11B 101.3(4) . . . . ? B3B B7B B13B B11B -5.7(5) . . . . ? Sn4B B7B B13B B11B 82.1(5) . . . . ? B5B B11B B13B B12B 107.1(4) . . . . ? B9B B11B B13B B12B 35.0(4) . . . . ? B8B B11B B13B B12B 141.7(4) . . . . ? B5B B11B B13B B8B -34.7(4) . . . . ? B9B B11B B13B B8B -106.7(4) . . . . ? B12B B11B B13B B8B -141.7(4) . . . . ? B5B B11B B13B B10B 67.4(5) . . . . ? B9B B11B B13B B10B -4.7(5) . . . . ? B8B B11B B13B B10B 102.0(4) . . . . ? B12B B11B B13B B10B -39.7(4) . . . . ? B5B B11B B13B B7B 3.3(5) . . . . ? B9B B11B B13B B7B -68.7(5) . . . . ? B8B B11B B13B B7B 37.9(4) . . . . ? B12B B11B B13B B7B -103.8(4) . . . . ? C50B N41B C40B C41B -3.1(6) . . . . ? Sn4B N41B C40B C41B 163.0(3) . . . . ? N41B C40B C41B C42B 0.0(7) . . . . ? C40B C41B C42B C49B 3.5(6) . . . . ? C40B C41B C42B C43B -174.0(4) . . . . ? C49B C42B C43B C48B 40.1(6) . . . . ? C41B C42B C43B C48B -142.5(4) . . . . ? C49B C42B C43B C44B -138.6(4) . . . . ? C41B C42B C43B C44B 38.7(6) . . . . ? C48B C43B C44B C45B -0.1(7) . . . . ? C42B C43B C44B C45B 178.6(4) . . . . ? C43B C44B C45B C46B 0.0(7) . . . . ? C44B C45B C46B C47B 0.5(7) . . . . ? C45B C46B C47B C48B -0.9(7) . . . . ? C44B C43B C48B C47B -0.2(7) . . . . ? C42B C43B C48B C47B -179.0(4) . . . . ? C46B C47B C48B C43B 0.7(7) . . . . ? C41B C42B C49B C50B -4.0(6) . . . . ? C43B C42B C49B C50B 173.4(4) . . . . ? C40B N41B C50B C49B 2.5(6) . . . . ? Sn4B N41B C50B C49B -163.2(3) . . . . ? C40B N41B C50B C51B -177.3(4) . . . . ? Sn4B N41B C50B C51B 17.0(5) . . . . ? C42B C49B C50B N41B 1.1(6) . . . . ? C42B C49B C50B C51B -179.2(4) . . . . ? C61B N42B C51B C52B -2.8(6) . . . . ? Sn4B N42B C51B C52B 172.0(3) . . . . ? C61B N42B C51B C50B 175.9(4) . . . . ? Sn4B N42B C51B C50B -9.3(5) . . . . ? N41B C50B C51B N42B -4.6(5) . . . . ? C49B C50B C51B N42B 175.6(4) . . . . ? N41B C50B C51B C52B 174.0(4) . . . . ? C49B C50B C51B C52B -5.8(6) . . . . ? N42B C51B C52B C53B 2.6(6) . . . . ? C50B C51B C52B C53B -176.0(4) . . . . ? C51B C52B C53B C60B 0.0(6) . . . . ? C51B C52B C53B C54B -179.6(4) . . . . ? C60B C53B C54B C55B 160.7(4) . . . . ? C52B C53B C54B C55B -19.7(6) . . . . ? C60B C53B C54B C59B -19.0(6) . . . . ? C52B C53B C54B C59B 160.6(4) . . . . ? C59B C54B C55B C56B -0.8(6) . . . . ? C53B C54B C55B C56B 179.5(4) . . . . ? C54B C55B C56B C57B -0.1(7) . . . . ? C55B C56B C57B C58B 1.0(7) . . . . ? C56B C57B C58B C59B -1.0(7) . . . . ? C57B C58B C59B C54B 0.1(7) . . . . ? C55B C54B C59B C58B 0.8(6) . . . . ? C53B C54B C59B C58B -179.5(4) . . . . ? C52B C53B C60B C61B -2.3(6) . . . . ? C54B C53B C60B C61B 177.3(4) . . . . ? C51B N42B C61B C60B 0.4(6) . . . . ? Sn4B N42B C61B C60B -174.3(3) . . . . ? C53B C60B C61B N42B 2.2(7) . . . . ? _diffrn_measured_fraction_theta_max 0.974 _diffrn_reflns_theta_full 23.61 _diffrn_measured_fraction_theta_full 0.974 _refine_diff_density_max 0.986 _refine_diff_density_min -0.771 _refine_diff_density_rms 0.085 data_5 _database_code_depnum_ccdc_archive 'CCDC 751648' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C22 H30.67 B10 N2 Sn' _chemical_formula_weight 549.94 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 11.8737(7) _cell_length_b 14.0561(8) _cell_length_c 15.2938(9) _cell_angle_alpha 90.00 _cell_angle_beta 109.310(3) _cell_angle_gamma 90.00 _cell_volume 2408.9(2) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9763 _cell_measurement_theta_min 4.649 _cell_measurement_theta_max 47.135 _exptl_crystal_description needle _exptl_crystal_colour yellow _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.516 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1107 _exptl_absorpt_coefficient_mu 1.077 _exptl_absorpt_correction_type multi-scans _exptl_absorpt_correction_T_min 0.7043 _exptl_absorpt_correction_T_max 0.9481 _exptl_absorpt_process_details 'Bruker SADABS' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 54270 _diffrn_reflns_av_R_equivalents 0.0690 _diffrn_reflns_av_sigmaI/netI 0.0554 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.39 _diffrn_reflns_theta_max 28.62 _reflns_number_total 6141 _reflns_number_gt 4507 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker, 2006)' _computing_cell_refinement 'APEX2 (Bruker, 2006)' _computing_data_reduction 'APEX2 (Bruker, 2006)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL (Bruker, 2006)' _computing_publication_material 'SHELXTL (Bruker, 2006)' _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^)+(0.0510P)^2^+4.5887P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6141 _refine_ls_number_parameters 346 _refine_ls_number_restraints 5 _refine_ls_R_factor_all 0.0684 _refine_ls_R_factor_gt 0.0396 _refine_ls_wR_factor_ref 0.1024 _refine_ls_wR_factor_gt 0.0889 _refine_ls_goodness_of_fit_ref 0.932 _refine_ls_restrained_S_all 1.032 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Sn4 Sn 0.50422(2) 0.538701(18) 0.205454(18) 0.02075(9) Uani 1 1 d . . . C1 C 0.5999(3) 0.6664(3) 0.1035(3) 0.0215(8) Uani 1 1 d . . . C2 C 0.6978(3) 0.6059(3) 0.1510(3) 0.0193(8) Uani 1 1 d . . . B3 B 0.5180(4) 0.7247(3) 0.1490(4) 0.0288(11) Uani 1 1 d . . . H3 H 0.440(4) 0.749(3) 0.097(3) 0.035 Uiso 1 1 d . . . B5 B 0.6575(4) 0.7819(3) 0.1509(4) 0.0305(11) Uani 1 1 d . . . H5 H 0.660(4) 0.828(3) 0.099(3) 0.037 Uiso 1 1 d . . . B6 B 0.7518(4) 0.5901(3) 0.2581(3) 0.0225(9) Uani 1 1 d . . . H6 H 0.821(4) 0.534(3) 0.277(3) 0.027 Uiso 1 1 d . . . B7 B 0.5381(5) 0.7020(4) 0.2712(4) 0.0341(12) Uani 1 1 d . . . H7 H 0.460(4) 0.708(3) 0.296(3) 0.041 Uiso 1 1 d . . . B8 B 0.5891(5) 0.8087(4) 0.2350(4) 0.0379(13) Uani 1 1 d . . . H8 H 0.542(4) 0.877(4) 0.233(3) 0.045 Uiso 1 1 d . . . B9 B 0.7926(4) 0.7025(3) 0.2128(4) 0.0260(10) Uani 1 1 d . . . H9 H 0.867(4) 0.706(3) 0.191(3) 0.031 Uiso 1 1 d . . . B10 B 0.6639(5) 0.6307(4) 0.3298(4) 0.0308(11) Uani 1 1 d . . . H10 H 0.665(4) 0.588(3) 0.392(3) 0.037 Uiso 1 1 d . . . B11 B 0.7466(5) 0.7973(3) 0.2656(4) 0.0341(12) Uani 1 1 d . . . H11 H 0.801(4) 0.857(3) 0.277(3) 0.041 Uiso 1 1 d . . . B12 B 0.7942(5) 0.6911(4) 0.3299(4) 0.0332(12) Uani 1 1 d . . . H12 H 0.879(4) 0.683(3) 0.391(3) 0.040 Uiso 1 1 d . . . B13 B 0.6716(5) 0.7552(4) 0.3419(4) 0.0364(13) Uani 1 1 d . . . H13A H 0.677(4) 0.792(3) 0.408(3) 0.044 Uiso 1 1 d . . . N41 N 0.4893(3) 0.4539(2) 0.3360(2) 0.0203(7) Uani 1 1 d . . . N42 N 0.3130(3) 0.5585(2) 0.2273(2) 0.0250(8) Uani 1 1 d . . . C40 C 0.5824(4) 0.4026(3) 0.3882(3) 0.0254(9) Uani 1 1 d . . . H40 H 0.6547 0.4051 0.3745 0.030 Uiso 1 1 calc R . . C41 C 0.5779(4) 0.3464(3) 0.4608(3) 0.0301(9) Uani 1 1 d . . . H41 H 0.6457 0.3111 0.4966 0.036 Uiso 1 1 calc R . . C42 C 0.4727(4) 0.3428(3) 0.4803(3) 0.0349(10) Uani 1 1 d . . . H42 H 0.4671 0.3053 0.5303 0.042 Uiso 1 1 calc R . . C43 C 0.3752(4) 0.3943(3) 0.4263(3) 0.0305(9) Uani 1 1 d . . . H43 H 0.3017 0.3917 0.4383 0.037 Uiso 1 1 calc R . . C44 C 0.3860(3) 0.4499(3) 0.3542(3) 0.0229(8) Uani 1 1 d . . . C45 C 0.2876(4) 0.5084(3) 0.2931(3) 0.0274(9) Uani 1 1 d . . . C46 C 0.1758(4) 0.5121(3) 0.3008(4) 0.0453(13) Uani 1 1 d . . . H46 H 0.1579 0.4739 0.3458 0.054 Uiso 1 1 calc R . . C47 C 0.0895(4) 0.5704(3) 0.2444(4) 0.0496(15) Uani 1 1 d . . . H47 H 0.0133 0.5753 0.2517 0.060 Uiso 1 1 calc R . . C48 C 0.1156(4) 0.6217(3) 0.1768(4) 0.0435(13) Uani 1 1 d . . . H48 H 0.0573 0.6616 0.1356 0.052 Uiso 1 1 calc R . . C49 C 0.2283(4) 0.6140(3) 0.1702(3) 0.0334(10) Uani 1 1 d . . . H49 H 0.2467 0.6492 0.1237 0.040 Uiso 1 1 calc R . . C11 C 0.5564(3) 0.6594(3) -0.0018(3) 0.0261(9) Uani 1 1 d . . . H11A H 0.5044 0.6029 -0.0211 0.031 Uiso 1 1 calc R . . H11B H 0.5079 0.7163 -0.0282 0.031 Uiso 1 1 calc R . . C12 C 0.6574(3) 0.6520(3) -0.0406(3) 0.0216(8) Uani 1 1 d . . . C13 C 0.6589(4) 0.7005(3) -0.1196(3) 0.0267(9) Uani 1 1 d . . . H13C H 0.5938 0.7402 -0.1522 0.032 Uiso 1 1 calc R . . C14 C 0.7558(4) 0.6906(3) -0.1508(3) 0.0325(10) Uani 1 1 d . . . H14 H 0.7567 0.7235 -0.2048 0.039 Uiso 1 1 calc R . . C15 C 0.8514(4) 0.6328(3) -0.1032(3) 0.0301(9) Uani 1 1 d . . . H15 H 0.9180 0.6269 -0.1241 0.036 Uiso 1 1 calc R . . C16 C 0.8491(3) 0.5837(3) -0.0251(3) 0.0248(8) Uani 1 1 d . . . H16 H 0.9141 0.5436 0.0070 0.030 Uiso 1 1 calc R . . C17 C 0.7523(3) 0.5927(3) 0.0064(3) 0.0203(8) Uani 1 1 d . . . C18 C 0.7443(3) 0.5413(3) 0.0905(3) 0.0209(7) Uani 1 1 d . . . H18A H 0.8243 0.5172 0.1273 0.025 Uiso 1 1 calc R . . H18B H 0.6904 0.4859 0.0704 0.025 Uiso 1 1 calc R . . C1S C 0.0998(6) 0.5530(5) 0.4596(5) 0.089(3) Uani 1 1 d D A 1 C2S C 0.1216(5) 0.4770(4) 0.5047(4) 0.0486(14) Uani 1 1 d D . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Sn4 0.02181(14) 0.01706(13) 0.02433(14) -0.00328(11) 0.00890(10) -0.00619(11) C1 0.0172(18) 0.0147(17) 0.034(2) 0.0017(16) 0.0109(16) -0.0025(14) C2 0.0187(18) 0.0171(17) 0.0244(19) 0.0008(15) 0.0102(15) -0.0042(14) B3 0.023(2) 0.017(2) 0.052(3) 0.000(2) 0.019(2) -0.0009(18) B5 0.027(2) 0.016(2) 0.057(3) -0.001(2) 0.024(2) -0.0025(18) B6 0.023(2) 0.020(2) 0.026(2) -0.0008(18) 0.0093(18) -0.0050(18) B7 0.033(3) 0.026(2) 0.054(3) -0.014(2) 0.030(3) -0.011(2) B8 0.034(3) 0.017(2) 0.073(4) -0.013(2) 0.032(3) -0.005(2) B9 0.022(2) 0.019(2) 0.041(3) -0.0077(19) 0.016(2) -0.0074(18) B10 0.035(3) 0.031(3) 0.030(3) -0.013(2) 0.016(2) -0.015(2) B11 0.030(3) 0.021(2) 0.059(4) -0.014(2) 0.027(3) -0.010(2) B12 0.032(3) 0.030(3) 0.041(3) -0.016(2) 0.016(2) -0.015(2) B13 0.037(3) 0.031(3) 0.052(3) -0.022(2) 0.028(3) -0.015(2) N41 0.0173(15) 0.0184(15) 0.0258(16) -0.0028(13) 0.0080(12) -0.0015(13) N42 0.0181(16) 0.0183(16) 0.0341(19) -0.0031(14) 0.0026(14) -0.0021(12) C40 0.025(2) 0.021(2) 0.032(2) -0.0018(16) 0.0115(17) 0.0025(16) C41 0.035(2) 0.025(2) 0.028(2) 0.0050(17) 0.0084(18) 0.0054(18) C42 0.049(3) 0.030(2) 0.029(2) 0.0034(18) 0.018(2) -0.002(2) C43 0.032(2) 0.030(2) 0.037(2) -0.0041(19) 0.0216(19) -0.0032(18) C44 0.0238(19) 0.0162(18) 0.033(2) -0.0038(16) 0.0149(16) -0.0004(15) C45 0.020(2) 0.0171(18) 0.046(3) -0.0039(18) 0.0129(18) -0.0021(15) C46 0.024(2) 0.032(3) 0.084(4) 0.012(3) 0.024(2) 0.0010(19) C47 0.018(2) 0.030(2) 0.098(4) 0.001(3) 0.016(3) 0.0008(19) C48 0.020(2) 0.026(2) 0.071(3) -0.004(2) -0.004(2) 0.0036(18) C49 0.024(2) 0.021(2) 0.045(3) -0.0003(19) -0.0013(19) -0.0011(17) C11 0.0193(19) 0.027(2) 0.030(2) 0.0085(17) 0.0058(16) 0.0043(16) C12 0.0200(19) 0.0200(18) 0.0235(19) -0.0008(15) 0.0056(15) -0.0040(15) C13 0.026(2) 0.026(2) 0.023(2) 0.0024(16) 0.0018(16) -0.0077(17) C14 0.041(3) 0.036(2) 0.021(2) -0.0022(18) 0.0124(19) -0.016(2) C15 0.029(2) 0.036(2) 0.031(2) -0.0090(19) 0.0174(18) -0.0103(19) C16 0.022(2) 0.026(2) 0.026(2) -0.0071(17) 0.0082(16) -0.0021(16) C17 0.0186(18) 0.0189(19) 0.0235(19) -0.0035(15) 0.0070(15) -0.0042(14) C18 0.0209(18) 0.0186(17) 0.0236(18) 0.0011(16) 0.0077(15) 0.0024(15) C1S 0.058(4) 0.117(7) 0.087(5) -0.065(5) 0.015(4) 0.020(4) C2S 0.058(4) 0.057(4) 0.039(3) -0.017(3) 0.027(3) -0.003(3) _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 Sn4 N41 2.382(3) . ? Sn4 N42 2.418(3) . ? Sn4 B7 2.485(5) . ? Sn4 B10 2.550(5) . ? Sn4 B3 2.775(5) . ? Sn4 C1 2.849(4) . ? Sn4 C2 2.852(4) . ? Sn4 B6 2.871(4) . ? C1 C2 1.430(5) . ? C1 C11 1.524(6) . ? C1 B3 1.596(6) . ? C1 B5 1.816(6) . ? C2 C18 1.525(5) . ? C2 B6 1.565(6) . ? C2 B9 1.816(6) . ? B3 B8 1.761(7) . ? B3 B7 1.833(8) . ? B3 B5 1.833(7) . ? B3 H3 1.06(4) . ? B5 B11 1.737(8) . ? B5 B8 1.774(8) . ? B5 B9 1.927(7) . ? B5 H5 1.04(5) . ? B6 B12 1.762(6) . ? B6 B10 1.836(7) . ? B6 B9 1.852(6) . ? B6 H6 1.10(4) . ? B7 B13 1.762(7) . ? B7 B8 1.773(7) . ? B7 B10 1.776(8) . ? B7 H7 1.11(5) . ? B8 B13 1.772(9) . ? B8 B11 1.779(7) . ? B8 H8 1.10(5) . ? B9 B11 1.738(7) . ? B9 B12 1.792(7) . ? B9 H9 1.04(4) . ? B10 B13 1.758(7) . ? B10 B12 1.764(7) . ? B10 H10 1.12(5) . ? B11 B12 1.775(8) . ? B11 B13 1.787(8) . ? B11 H11 1.04(5) . ? B12 B13 1.773(8) . ? B12 H12 1.13(5) . ? B13 H13A 1.11(5) . ? N41 C40 1.340(5) . ? N41 C44 1.345(5) . ? N42 C49 1.342(5) . ? N42 C45 1.342(6) . ? C40 C41 1.379(6) . ? C40 H40 0.9500 . ? C41 C42 1.377(6) . ? C41 H41 0.9500 . ? C42 C43 1.383(6) . ? C42 H42 0.9500 . ? C43 C44 1.392(6) . ? C43 H43 0.9500 . ? C44 C45 1.480(6) . ? C45 C46 1.372(6) . ? C46 C47 1.372(7) . ? C46 H46 0.9500 . ? C47 C48 1.376(8) . ? C47 H47 0.9500 . ? C48 C49 1.379(6) . ? C48 H48 0.9500 . ? C49 H49 0.9500 . ? C11 C12 1.506(6) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 C13 1.392(5) . ? C12 C17 1.396(5) . ? C13 C14 1.391(6) . ? C13 H13C 0.9500 . ? C14 C15 1.389(6) . ? C14 H14 0.9500 . ? C15 C16 1.387(6) . ? C15 H15 0.9500 . ? C16 C17 1.393(5) . ? C16 H16 0.9500 . ? C17 C18 1.504(5) . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C1S C2S 1.251(7) . ? 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 N41 Sn4 N42 66.92(11) . . ? N41 Sn4 B7 99.78(15) . . ? N42 Sn4 B7 82.62(14) . . ? N41 Sn4 B10 82.62(14) . . ? N42 Sn4 B10 109.82(14) . . ? B7 Sn4 B10 41.27(18) . . ? N41 Sn4 B3 139.53(13) . . ? N42 Sn4 B3 95.12(12) . . ? B7 Sn4 B3 40.32(17) . . ? B10 Sn4 B3 69.43(17) . . ? N41 Sn4 C1 158.09(11) . . ? N42 Sn4 C1 124.46(11) . . ? B7 Sn4 C1 66.35(15) . . ? B10 Sn4 C1 75.86(14) . . ? B3 Sn4 C1 32.95(13) . . ? N41 Sn4 C2 134.51(10) . . ? N42 Sn4 C2 152.45(11) . . ? B7 Sn4 C2 76.93(14) . . ? B10 Sn4 C2 65.00(14) . . ? B3 Sn4 C2 57.40(12) . . ? C1 Sn4 C2 29.05(10) . . ? N41 Sn4 B6 104.11(12) . . ? N42 Sn4 B6 148.54(12) . . ? B7 Sn4 B6 68.90(15) . . ? B10 Sn4 B6 39.03(15) . . ? B3 Sn4 B6 71.95(13) . . ? C1 Sn4 B6 55.83(12) . . ? C2 Sn4 B6 31.73(11) . . ? C2 C1 C11 115.7(3) . . ? C2 C1 B3 126.5(4) . . ? C11 C1 B3 116.8(3) . . ? C2 C1 B5 101.2(3) . . ? C11 C1 B5 115.5(3) . . ? B3 C1 B5 64.6(3) . . ? C2 C1 Sn4 75.6(2) . . ? C11 C1 Sn4 118.7(2) . . ? B3 C1 Sn4 71.0(2) . . ? B5 C1 Sn4 120.7(3) . . ? C1 C2 C18 116.2(3) . . ? C1 C2 B6 126.8(4) . . ? C18 C2 B6 116.5(3) . . ? C1 C2 B9 94.5(3) . . ? C18 C2 B9 118.3(3) . . ? B6 C2 B9 65.9(3) . . ? C1 C2 Sn4 75.4(2) . . ? C18 C2 Sn4 118.0(2) . . ? B6 C2 Sn4 74.8(2) . . ? B9 C2 Sn4 121.1(2) . . ? C1 B3 B8 117.3(4) . . ? C1 B3 B7 117.5(4) . . ? B8 B3 B7 59.1(3) . . ? C1 B3 B5 63.5(3) . . ? B8 B3 B5 59.1(3) . . ? B7 B3 B5 104.3(4) . . ? C1 B3 Sn4 76.1(2) . . ? B8 B3 Sn4 117.5(3) . . ? B7 B3 Sn4 61.3(2) . . ? B5 B3 Sn4 123.6(3) . . ? C1 B3 H3 110(2) . . ? B8 B3 H3 116(2) . . ? B7 B3 H3 128(2) . . ? B5 B3 H3 115(2) . . ? Sn4 B3 H3 114(2) . . ? B11 B5 B8 60.9(3) . . ? B11 B5 C1 122.5(4) . . ? B8 B5 C1 106.0(3) . . ? B11 B5 B3 108.4(4) . . ? B8 B5 B3 58.4(3) . . ? C1 B5 B3 51.9(2) . . ? B11 B5 B9 56.3(3) . . ? B8 B5 B9 105.8(4) . . ? C1 B5 B9 79.7(3) . . ? B3 B5 B9 110.8(3) . . ? B11 B5 H5 122(3) . . ? B8 B5 H5 124(3) . . ? C1 B5 H5 111(3) . . ? B3 B5 H5 121(3) . . ? B9 B5 H5 121(3) . . ? C2 B6 B12 118.2(3) . . ? C2 B6 B10 117.7(3) . . ? B12 B6 B10 58.7(3) . . ? C2 B6 B9 63.6(3) . . ? B12 B6 B9 59.4(3) . . ? B10 B6 B9 103.3(3) . . ? C2 B6 Sn4 73.4(2) . . ? B12 B6 Sn4 115.7(3) . . ? B10 B6 Sn4 60.99(19) . . ? B9 B6 Sn4 118.7(3) . . ? C2 B6 H6 113(2) . . ? B12 B6 H6 112(2) . . ? B10 B6 H6 126(2) . . ? B9 B6 H6 117(2) . . ? Sn4 B6 H6 119(2) . . ? B13 B7 B8 60.2(3) . . ? B13 B7 B10 59.6(3) . . ? B8 B7 B10 108.6(4) . . ? B13 B7 B3 109.9(4) . . ? B8 B7 B3 58.4(3) . . ? B10 B7 B3 114.7(3) . . ? B13 B7 Sn4 129.2(3) . . ? B8 B7 Sn4 132.9(3) . . ? B10 B7 Sn4 71.3(2) . . ? B3 B7 Sn4 78.4(2) . . ? B13 B7 H7 116(2) . . ? B8 B7 H7 117(2) . . ? B10 B7 H7 122(2) . . ? B3 B7 H7 119(2) . . ? Sn4 B7 H7 99(2) . . ? B3 B8 B13 112.7(4) . . ? B3 B8 B7 62.5(3) . . ? B13 B8 B7 59.6(3) . . ? B3 B8 B5 62.5(3) . . ? B13 B8 B5 109.4(4) . . ? B7 B8 B5 109.4(3) . . ? B3 B8 B11 109.8(3) . . ? B13 B8 B11 60.4(3) . . ? B7 B8 B11 106.2(4) . . ? B5 B8 B11 58.5(3) . . ? B3 B8 H8 117(3) . . ? B13 B8 H8 121(3) . . ? B7 B8 H8 121(2) . . ? B5 B8 H8 121(2) . . ? B11 B8 H8 124(3) . . ? B11 B9 B12 60.4(3) . . ? B11 B9 C2 125.4(3) . . ? B12 B9 C2 104.7(3) . . ? B11 B9 B6 108.6(3) . . ? B12 B9 B6 57.8(3) . . ? C2 B9 B6 50.5(2) . . ? B11 B9 B5 56.3(3) . . ? B12 B9 B5 106.0(3) . . ? C2 B9 B5 84.6(3) . . ? B6 B9 B5 113.6(3) . . ? B11 B9 H9 123(2) . . ? B12 B9 H9 126(2) . . ? C2 B9 H9 108(2) . . ? B6 B9 H9 121(2) . . ? B5 B9 H9 118(2) . . ? B13 B10 B12 60.4(3) . . ? B13 B10 B7 59.8(3) . . ? B12 B10 B7 108.7(4) . . ? B13 B10 B6 110.6(3) . . ? B12 B10 B6 58.6(3) . . ? B7 B10 B6 115.0(4) . . ? B13 B10 Sn4 125.7(3) . . ? B12 B10 Sn4 132.8(3) . . ? B7 B10 Sn4 67.4(2) . . ? B6 B10 Sn4 80.0(2) . . ? B13 B10 H10 118(2) . . ? B12 B10 H10 119(2) . . ? B7 B10 H10 120(2) . . ? B6 B10 H10 119(2) . . ? Sn4 B10 H10 99(2) . . ? B5 B11 B9 67.3(3) . . ? B5 B11 B12 115.5(3) . . ? B9 B11 B12 61.3(3) . . ? B5 B11 B8 60.6(3) . . ? B9 B11 B8 114.3(4) . . ? B12 B11 B8 109.6(4) . . ? B5 B11 B13 110.5(4) . . ? B9 B11 B13 110.5(3) . . ? B12 B11 B13 59.7(3) . . ? B8 B11 B13 59.6(3) . . ? B5 B11 H11 114(3) . . ? B9 B11 H11 115(3) . . ? B12 B11 H11 121(3) . . ? B8 B11 H11 121(3) . . ? B13 B11 H11 125(3) . . ? B6 B12 B10 62.8(3) . . ? B6 B12 B13 113.4(3) . . ? B10 B12 B13 59.6(3) . . ? B6 B12 B11 111.1(4) . . ? B10 B12 B11 106.6(4) . . ? B13 B12 B11 60.5(3) . . ? B6 B12 B9 62.8(3) . . ? B10 B12 B9 108.8(3) . . ? B13 B12 B9 108.7(4) . . ? B11 B12 B9 58.3(3) . . ? B6 B12 H12 115(2) . . ? B10 B12 H12 120(2) . . ? B13 B12 H12 120(2) . . ? B11 B12 H12 125(2) . . ? B9 B12 H12 123(2) . . ? B10 B13 B7 60.6(3) . . ? B10 B13 B8 109.4(4) . . ? B7 B13 B8 60.2(3) . . ? B10 B13 B12 60.0(3) . . ? B7 B13 B12 108.9(3) . . ? B8 B13 B12 110.0(4) . . ? B10 B13 B11 106.3(3) . . ? B7 B13 B11 106.4(4) . . ? B8 B13 B11 60.0(3) . . ? B12 B13 B11 59.8(3) . . ? B10 B13 H13A 123(3) . . ? B7 B13 H13A 122(2) . . ? B8 B13 H13A 119(2) . . ? B12 B13 H13A 121(3) . . ? B11 B13 H13A 123(3) . . ? C40 N41 C44 118.9(3) . . ? C40 N41 Sn4 119.5(3) . . ? C44 N41 Sn4 121.3(2) . . ? C49 N42 C45 119.2(4) . . ? C49 N42 Sn4 120.8(3) . . ? C45 N42 Sn4 119.8(3) . . ? N41 C40 C41 123.0(4) . . ? N41 C40 H40 118.5 . . ? C41 C40 H40 118.5 . . ? C42 C41 C40 118.3(4) . . ? C42 C41 H41 120.8 . . ? C40 C41 H41 120.8 . . ? C41 C42 C43 119.4(4) . . ? C41 C42 H42 120.3 . . ? C43 C42 H42 120.3 . . ? C42 C43 C44 119.3(4) . . ? C42 C43 H43 120.4 . . ? C44 C43 H43 120.4 . . ? N41 C44 C43 121.1(4) . . ? N41 C44 C45 115.5(3) . . ? C43 C44 C45 123.5(4) . . ? N42 C45 C46 120.5(4) . . ? N42 C45 C44 116.0(3) . . ? C46 C45 C44 123.5(4) . . ? C47 C46 C45 120.8(5) . . ? C47 C46 H46 119.6 . . ? C45 C46 H46 119.6 . . ? C46 C47 C48 118.6(5) . . ? C46 C47 H47 120.7 . . ? C48 C47 H47 120.7 . . ? C47 C48 C49 118.6(4) . . ? C47 C48 H48 120.7 . . ? C49 C48 H48 120.7 . . ? N42 C49 C48 122.3(5) . . ? N42 C49 H49 118.9 . . ? C48 C49 H49 118.9 . . ? C12 C11 C1 112.6(3) . . ? C12 C11 H11A 109.1 . . ? C1 C11 H11A 109.1 . . ? C12 C11 H11B 109.1 . . ? C1 C11 H11B 109.1 . . ? H11A C11 H11B 107.8 . . ? C13 C12 C17 119.9(4) . . ? C13 C12 C11 123.2(3) . . ? C17 C12 C11 116.8(3) . . ? C14 C13 C12 119.9(4) . . ? C14 C13 H13C 120.0 . . ? C12 C13 H13C 120.0 . . ? C15 C14 C13 120.3(4) . . ? C15 C14 H14 119.9 . . ? C13 C14 H14 119.9 . . ? C16 C15 C14 119.8(4) . . ? C16 C15 H15 120.1 . . ? C14 C15 H15 120.1 . . ? C15 C16 C17 120.4(4) . . ? C15 C16 H16 119.8 . . ? C17 C16 H16 119.8 . . ? C16 C17 C12 119.6(4) . . ? C16 C17 C18 123.1(3) . . ? C12 C17 C18 117.3(3) . . ? C17 C18 C2 111.8(3) . . ? C17 C18 H18A 109.3 . . ? C2 C18 H18A 109.3 . . ? C17 C18 H18B 109.3 . . ? C2 C18 H18B 109.3 . . ? H18A C18 H18B 107.9 . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.175 _refine_diff_density_min -1.100 _refine_diff_density_rms 0.111