# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Alan Welch' _publ_contact_author_email A.J.WELCH@HW.AC.UK _publ_section_title ; Exopolyhedral ligand flipping on isomerisation of novel supraicosahedral stannacarboranes ; loop_ _publ_author_name 'Alan Welch' 'Peter D. Abram' 'David Ellis' 'Georgina Rosair' # Attachment 'Compound_1.cif' data_x81996_0m _database_code_depnum_ccdc_archive 'CCDC 735143' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C4 H16 B10 Sn' _chemical_formula_weight 290.96 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 C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 27.851(4) _cell_length_b 7.2391(10) _cell_length_c 13.2611(19) _cell_angle_alpha 90.00 _cell_angle_beta 117.586(6) _cell_angle_gamma 90.00 _cell_volume 2369.7(6) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9727 _cell_measurement_theta_min 2.93 _cell_measurement_theta_max 36.29 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.51 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.631 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1120 _exptl_absorpt_coefficient_mu 2.104 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.546 _exptl_absorpt_correction_T_max 0.657 _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_reflns_number 40801 _diffrn_reflns_av_R_equivalents 0.0489 _diffrn_reflns_av_sigmaI/netI 0.0300 _diffrn_reflns_limit_h_min -47 _diffrn_reflns_limit_h_max 48 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.93 _diffrn_reflns_theta_max 38.67 _reflns_number_total 5761 _reflns_number_gt 5006 _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, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0122P)^2^+1.4002P] 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 5761 _refine_ls_number_parameters 168 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0279 _refine_ls_R_factor_gt 0.0207 _refine_ls_wR_factor_ref 0.0451 _refine_ls_wR_factor_gt 0.0432 _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_restrained_S_all 1.052 _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 0.118222(3) -0.050673(9) 0.133831(7) 0.01437(2) Uani 1 1 d . . . C1 C 0.07029(4) 0.23534(13) 0.12104(9) 0.01278(17) Uani 1 1 d . . . B2 B 0.05187(5) 0.18889(16) -0.00551(11) 0.0144(2) Uani 1 1 d . . . H2 H 0.0098(6) 0.162(2) -0.0607(13) 0.017 Uiso 1 1 d . . . B3 B 0.12904(5) 0.28251(16) 0.20810(11) 0.0135(2) Uani 1 1 d . . . H3 H 0.1366(6) 0.315(2) 0.2920(13) 0.016 Uiso 1 1 d . . . B5 B 0.08694(5) 0.42728(16) 0.06442(11) 0.0139(2) Uani 1 1 d . . . H5 H 0.0614(7) 0.539(2) 0.0634(15) 0.017 Uiso 1 1 d . . . B6 B 0.10222(5) 0.10263(17) -0.04831(11) 0.0138(2) Uani 1 1 d . . . H6 H 0.0894(7) -0.009(2) -0.1121(14) 0.017 Uiso 1 1 d . . . B7 B 0.18550(5) 0.20650(16) 0.18209(11) 0.0142(2) Uani 1 1 d . . . H7 H 0.2224(6) 0.159(2) 0.2534(13) 0.017 Uiso 1 1 d . . . B8 B 0.16372(5) 0.43671(16) 0.15682(11) 0.0141(2) Uani 1 1 d . . . H8 H 0.1834(7) 0.5458(19) 0.2173(15) 0.017 Uiso 1 1 d . . . B9 B 0.07953(5) 0.33148(17) -0.07717(11) 0.0158(2) Uani 1 1 d . . . H9 H 0.0473(6) 0.381(2) -0.1595(14) 0.019 Uiso 1 1 d . . . C10 C 0.16891(4) 0.11726(14) 0.05071(9) 0.01295(17) Uani 1 1 d . . . B11 B 0.13379(6) 0.47631(16) 0.01002(12) 0.0157(2) Uani 1 1 d . . . H11 H 0.1335(6) 0.614(2) -0.0177(14) 0.019 Uiso 1 1 d . . . B12 B 0.14411(5) 0.27602(17) -0.05758(11) 0.0162(2) Uani 1 1 d . . . H12 H 0.1550(6) 0.272(2) -0.1204(14) 0.019 Uiso 1 1 d . . . B13 B 0.19389(5) 0.33895(18) 0.08084(11) 0.0160(2) Uani 1 1 d . . . H13 H 0.2332(6) 0.370(2) 0.0929(14) 0.019 Uiso 1 1 d . . . C11 C 0.02793(5) 0.24173(16) 0.16250(11) 0.0180(2) Uani 1 1 d . . . H11A H -0.0070 0.2789 0.0998 0.027 Uiso 1 1 calc R . . H11B H 0.0389 0.3313 0.2247 0.027 Uiso 1 1 calc R . . H11C H 0.0245 0.1192 0.1898 0.027 Uiso 1 1 calc R . . C101 C 0.20707(5) -0.03000(16) 0.04504(11) 0.0184(2) Uani 1 1 d . . . H101 H 0.1930 -0.0741 -0.0334 0.028 Uiso 1 1 calc R . . H102 H 0.2095 -0.1337 0.0947 0.028 Uiso 1 1 calc R . . H103 H 0.2431 0.0235 0.0702 0.028 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 0.01833(4) 0.00955(3) 0.01630(5) 0.00229(2) 0.00894(3) 0.00105(2) C1 0.0145(4) 0.0092(4) 0.0167(5) 0.0011(3) 0.0090(4) 0.0006(3) B2 0.0123(5) 0.0135(5) 0.0151(6) -0.0003(4) 0.0045(5) -0.0007(4) B3 0.0155(5) 0.0135(5) 0.0116(6) 0.0003(4) 0.0063(5) 0.0007(4) B5 0.0156(5) 0.0111(4) 0.0133(6) 0.0012(4) 0.0053(5) 0.0001(4) B6 0.0152(5) 0.0136(4) 0.0112(5) -0.0014(4) 0.0048(4) -0.0013(4) B7 0.0127(5) 0.0155(5) 0.0126(6) -0.0010(4) 0.0043(4) 0.0008(4) B8 0.0141(5) 0.0135(5) 0.0141(6) -0.0024(4) 0.0060(5) -0.0024(4) B9 0.0177(5) 0.0153(5) 0.0119(6) 0.0010(4) 0.0048(5) -0.0005(4) C10 0.0125(4) 0.0136(4) 0.0128(5) -0.0020(3) 0.0059(4) -0.0011(3) B11 0.0206(6) 0.0123(5) 0.0155(6) 0.0013(4) 0.0093(5) -0.0028(4) B12 0.0202(6) 0.0170(5) 0.0130(6) -0.0011(4) 0.0089(5) -0.0033(4) B13 0.0159(5) 0.0164(5) 0.0172(6) -0.0042(4) 0.0089(5) -0.0049(4) C11 0.0167(5) 0.0188(5) 0.0224(6) -0.0005(4) 0.0122(5) 0.0002(4) C101 0.0158(5) 0.0194(5) 0.0202(6) -0.0049(4) 0.0084(5) 0.0013(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Sn4 C1 2.4266(10) . ? Sn4 C10 2.4754(10) . ? Sn4 B6 2.5036(13) . ? Sn4 B7 2.5052(12) . ? Sn4 B3 2.5697(12) . ? Sn4 B2 2.5835(13) . ? C1 C11 1.5154(15) . ? C1 B3 1.5419(17) . ? C1 B2 1.5477(17) . ? C1 B5 1.7413(15) . ? B2 B9 1.7999(17) . ? B2 B6 1.8482(17) . ? B2 B5 1.9882(17) . ? B2 H2 1.073(15) . ? B3 B8 1.8028(17) . ? B3 B7 1.8429(17) . ? B3 B5 2.0086(18) . ? B3 H3 1.059(15) . ? B5 B11 1.7946(18) . ? B5 B8 1.9111(18) . ? B5 B9 1.9209(18) . ? B5 H5 1.076(15) . ? B6 C10 1.7107(17) . ? B6 B9 1.7511(18) . ? B6 B12 1.7561(17) . ? B6 H6 1.102(16) . ? B7 C10 1.7091(16) . ? B7 B13 1.7514(18) . ? B7 B8 1.7519(17) . ? B7 H7 1.081(15) . ? B8 B13 1.7338(17) . ? B8 B11 1.750(2) . ? B8 H8 1.077(16) . ? B9 B12 1.7409(18) . ? B9 B11 1.7611(18) . ? B9 H9 1.102(16) . ? C10 C101 1.5313(15) . ? C10 B12 1.7150(17) . ? C10 B13 1.7209(16) . ? B11 B13 1.7935(19) . ? B11 B12 1.7964(18) . ? B11 H11 1.061(16) . ? B12 B13 1.7726(19) . ? B12 H12 1.010(16) . ? B13 H13 1.056(15) . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C101 H101 0.9800 . ? C101 H102 0.9800 . ? C101 H103 0.9800 . ? 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 C1 Sn4 C10 87.63(3) . . ? C1 Sn4 B6 73.02(4) . . ? C10 Sn4 B6 40.19(4) . . ? C1 Sn4 B7 72.90(4) . . ? C10 Sn4 B7 40.13(4) . . ? B6 Sn4 B7 72.24(4) . . ? C1 Sn4 B3 35.81(4) . . ? C10 Sn4 B3 73.73(4) . . ? B6 Sn4 B3 83.72(4) . . ? B7 Sn4 B3 42.56(4) . . ? C1 Sn4 B2 35.82(4) . . ? C10 Sn4 B2 73.64(4) . . ? B6 Sn4 B2 42.57(4) . . ? B7 Sn4 B2 83.48(4) . . ? B3 Sn4 B2 64.03(4) . . ? C11 C1 B3 117.13(10) . . ? C11 C1 B2 118.51(10) . . ? B3 C1 B2 124.33(9) . . ? C11 C1 B5 122.66(8) . . ? B3 C1 B5 75.16(7) . . ? B2 C1 B5 74.12(8) . . ? C11 C1 Sn4 119.75(7) . . ? B3 C1 Sn4 77.17(6) . . ? B2 C1 Sn4 77.63(6) . . ? B5 C1 Sn4 117.60(6) . . ? C1 B2 B9 116.10(9) . . ? C1 B2 B6 119.26(9) . . ? B9 B2 B6 57.35(7) . . ? C1 B2 B5 57.39(6) . . ? B9 B2 B5 60.70(7) . . ? B6 B2 B5 99.08(7) . . ? C1 B2 Sn4 66.56(6) . . ? B9 B2 Sn4 115.04(7) . . ? B6 B2 Sn4 66.40(5) . . ? B5 B2 Sn4 102.41(6) . . ? C1 B2 H2 119.2(8) . . ? B9 B2 H2 110.0(8) . . ? B6 B2 H2 118.3(8) . . ? B5 B2 H2 128.3(8) . . ? Sn4 B2 H2 124.1(8) . . ? C1 B3 B8 115.02(9) . . ? C1 B3 B7 119.69(9) . . ? B8 B3 B7 57.43(6) . . ? C1 B3 B5 56.93(7) . . ? B8 B3 B5 59.90(7) . . ? B7 B3 B5 98.75(8) . . ? C1 B3 Sn4 67.03(6) . . ? B8 B3 Sn4 115.14(7) . . ? B7 B3 Sn4 66.85(5) . . ? B5 B3 Sn4 102.29(6) . . ? C1 B3 H3 117.5(8) . . ? B8 B3 H3 112.3(8) . . ? B7 B3 H3 119.4(8) . . ? B5 B3 H3 128.8(8) . . ? Sn4 B3 H3 122.8(8) . . ? C1 B5 B11 136.02(9) . . ? C1 B5 B8 101.21(8) . . ? B11 B5 B8 56.26(7) . . ? C1 B5 B9 101.77(8) . . ? B11 B5 B9 56.46(7) . . ? B8 B5 B9 102.79(8) . . ? C1 B5 B2 48.48(6) . . ? B11 B5 B2 106.01(8) . . ? B8 B5 B2 119.49(8) . . ? B9 B5 B2 54.80(6) . . ? C1 B5 B3 47.91(6) . . ? B11 B5 B3 105.71(8) . . ? B8 B5 B3 54.70(6) . . ? B9 B5 B3 119.35(8) . . ? B2 B5 B3 86.25(7) . . ? C1 B5 H5 107.5(9) . . ? B11 B5 H5 116.5(9) . . ? B8 B5 H5 121.2(9) . . ? B9 B5 H5 119.3(10) . . ? B2 B5 H5 118.0(9) . . ? B3 B5 H5 119.9(10) . . ? C10 B6 B9 105.24(8) . . ? C10 B6 B12 59.28(7) . . ? B9 B6 B12 59.52(7) . . ? C10 B6 B2 116.86(9) . . ? B9 B6 B2 59.94(7) . . ? B12 B6 B2 113.77(8) . . ? C10 B6 Sn4 69.02(6) . . ? B9 B6 Sn4 121.01(7) . . ? B12 B6 Sn4 123.86(8) . . ? B2 B6 Sn4 71.02(6) . . ? C10 B6 H6 119.0(8) . . ? B9 B6 H6 124.7(9) . . ? B12 B6 H6 117.3(8) . . ? B2 B6 H6 117.5(8) . . ? Sn4 B6 H6 105.4(9) . . ? C10 B7 B13 59.63(7) . . ? C10 B7 B8 104.97(9) . . ? B13 B7 B8 59.33(7) . . ? C10 B7 B3 116.90(9) . . ? B13 B7 B3 114.10(9) . . ? B8 B7 B3 60.13(6) . . ? C10 B7 Sn4 69.00(5) . . ? B13 B7 Sn4 124.09(8) . . ? B8 B7 Sn4 120.42(7) . . ? B3 B7 Sn4 70.59(5) . . ? C10 B7 H7 118.0(8) . . ? B13 B7 H7 115.9(8) . . ? B8 B7 H7 125.2(8) . . ? B3 B7 H7 118.6(8) . . ? Sn4 B7 H7 106.2(8) . . ? B13 B8 B11 61.96(8) . . ? B13 B8 B7 60.32(7) . . ? B11 B8 B7 108.24(9) . . ? B13 B8 B3 117.06(8) . . ? B11 B8 B3 117.29(9) . . ? B7 B8 B3 62.44(7) . . ? B13 B8 B5 108.20(9) . . ? B11 B8 B5 58.50(7) . . ? B7 B8 B5 105.91(8) . . ? B3 B8 B5 65.40(7) . . ? B13 B8 H8 121.1(9) . . ? B11 B8 H8 121.6(9) . . ? B7 B8 H8 122.9(9) . . ? B3 B8 H8 110.4(9) . . ? B5 B8 H8 122.3(9) . . ? B12 B9 B6 60.38(7) . . ? B12 B9 B11 61.72(7) . . ? B6 B9 B11 107.86(9) . . ? B12 B9 B2 117.01(9) . . ? B6 B9 B2 62.71(7) . . ? B11 B9 B2 116.21(9) . . ? B12 B9 B5 107.55(9) . . ? B6 B9 B5 105.28(8) . . ? B11 B9 B5 58.15(7) . . ? B2 B9 B5 64.50(7) . . ? B12 B9 H9 122.2(8) . . ? B6 B9 H9 124.6(8) . . ? B11 B9 H9 121.0(8) . . ? B2 B9 H9 110.9(8) . . ? B5 B9 H9 121.4(8) . . ? C101 C10 B7 116.55(9) . . ? C101 C10 B6 116.78(9) . . ? B7 C10 B6 119.39(8) . . ? C101 C10 B12 116.43(9) . . ? B7 C10 B12 114.47(8) . . ? B6 C10 B12 61.68(7) . . ? C101 C10 B13 116.46(9) . . ? B7 C10 B13 61.41(7) . . ? B6 C10 B13 114.48(9) . . ? B12 C10 B13 62.11(7) . . ? C101 C10 Sn4 103.40(7) . . ? B7 C10 Sn4 70.87(5) . . ? B6 C10 Sn4 70.79(5) . . ? B12 C10 Sn4 127.61(7) . . ? B13 C10 Sn4 127.38(7) . . ? B8 B11 B9 117.04(9) . . ? B8 B11 B13 58.57(7) . . ? B9 B11 B13 108.83(9) . . ? B8 B11 B5 65.23(7) . . ? B9 B11 B5 65.39(7) . . ? B13 B11 B5 110.85(9) . . ? B8 B11 B12 108.60(9) . . ? B9 B11 B12 58.58(7) . . ? B13 B11 B12 59.18(7) . . ? B5 B11 B12 110.79(8) . . ? B8 B11 H11 117.5(9) . . ? B9 B11 H11 117.8(9) . . ? B13 B11 H11 123.9(8) . . ? B5 B11 H11 115.8(8) . . ? B12 B11 H11 124.2(8) . . ? C10 B12 B9 105.50(8) . . ? C10 B12 B6 59.04(7) . . ? B9 B12 B6 60.10(7) . . ? C10 B12 B13 59.11(7) . . ? B9 B12 B13 110.73(9) . . ? B6 B12 B13 109.73(9) . . ? C10 B12 B11 102.63(9) . . ? B9 B12 B11 59.70(7) . . ? B6 B12 B11 106.09(8) . . ? B13 B12 B11 60.33(7) . . ? C10 B12 H12 121.0(9) . . ? B9 B12 H12 124.5(9) . . ? B6 B12 H12 120.2(9) . . ? B13 B12 H12 118.1(9) . . ? B11 B12 H12 127.6(9) . . ? C10 B13 B8 105.25(8) . . ? C10 B13 B7 58.97(7) . . ? B8 B13 B7 60.35(7) . . ? C10 B13 B12 58.78(7) . . ? B8 B13 B12 110.46(9) . . ? B7 B13 B12 109.58(9) . . ? C10 B13 B11 102.51(8) . . ? B8 B13 B11 59.47(7) . . ? B7 B13 B11 106.35(8) . . ? B12 B13 B11 60.49(7) . . ? C10 B13 H13 120.9(9) . . ? B8 B13 H13 125.0(9) . . ? B7 B13 H13 119.8(9) . . ? B12 B13 H13 118.1(9) . . ? B11 B13 H13 127.8(9) . . ? C1 C11 H11A 109.5 . . ? C1 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C1 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C10 C101 H101 109.5 . . ? C10 C101 H102 109.5 . . ? H101 C101 H102 109.5 . . ? C10 C101 H103 109.5 . . ? H101 C101 H103 109.5 . . ? H102 C101 H103 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C10 Sn4 C1 C11 -179.17(9) . . . . ? B6 Sn4 C1 C11 142.72(9) . . . . ? B7 Sn4 C1 C11 -141.15(10) . . . . ? B3 Sn4 C1 C11 -114.11(11) . . . . ? B2 Sn4 C1 C11 115.94(11) . . . . ? C10 Sn4 C1 B3 -65.05(6) . . . . ? B6 Sn4 C1 B3 -103.16(7) . . . . ? B7 Sn4 C1 B3 -27.04(6) . . . . ? B2 Sn4 C1 B3 -129.95(9) . . . . ? C10 Sn4 C1 B2 64.89(6) . . . . ? B6 Sn4 C1 B2 26.78(6) . . . . ? B7 Sn4 C1 B2 102.91(6) . . . . ? B3 Sn4 C1 B2 129.95(9) . . . . ? C10 Sn4 C1 B5 0.40(8) . . . . ? B6 Sn4 C1 B5 -37.71(8) . . . . ? B7 Sn4 C1 B5 38.42(8) . . . . ? B3 Sn4 C1 B5 65.45(8) . . . . ? B2 Sn4 C1 B5 -64.49(8) . . . . ? C11 C1 B2 B9 135.14(10) . . . . ? B3 C1 B2 B9 -42.70(14) . . . . ? B5 C1 B2 B9 16.20(9) . . . . ? Sn4 C1 B2 B9 -107.54(8) . . . . ? C11 C1 B2 B6 -159.32(9) . . . . ? B3 C1 B2 B6 22.84(14) . . . . ? B5 C1 B2 B6 81.74(9) . . . . ? Sn4 C1 B2 B6 -42.00(8) . . . . ? C11 C1 B2 B5 118.94(10) . . . . ? B3 C1 B2 B5 -58.90(10) . . . . ? Sn4 C1 B2 B5 -123.74(6) . . . . ? C11 C1 B2 Sn4 -117.32(9) . . . . ? B3 C1 B2 Sn4 64.84(9) . . . . ? B5 C1 B2 Sn4 123.74(6) . . . . ? C10 Sn4 B2 C1 -109.45(6) . . . . ? B6 Sn4 B2 C1 -140.43(8) . . . . ? B7 Sn4 B2 C1 -69.67(6) . . . . ? B3 Sn4 B2 C1 -29.93(6) . . . . ? C1 Sn4 B2 B9 109.06(10) . . . . ? C10 Sn4 B2 B9 -0.39(7) . . . . ? B6 Sn4 B2 B9 -31.36(7) . . . . ? B7 Sn4 B2 B9 39.40(8) . . . . ? B3 Sn4 B2 B9 79.14(8) . . . . ? C1 Sn4 B2 B6 140.43(8) . . . . ? C10 Sn4 B2 B6 30.98(5) . . . . ? B7 Sn4 B2 B6 70.76(6) . . . . ? B3 Sn4 B2 B6 110.50(6) . . . . ? C1 Sn4 B2 B5 45.83(6) . . . . ? C10 Sn4 B2 B5 -63.62(6) . . . . ? B6 Sn4 B2 B5 -94.60(8) . . . . ? B7 Sn4 B2 B5 -23.84(6) . . . . ? B3 Sn4 B2 B5 15.90(5) . . . . ? C11 C1 B3 B8 -134.79(10) . . . . ? B2 C1 B3 B8 43.08(13) . . . . ? B5 C1 B3 B8 -15.35(9) . . . . ? Sn4 C1 B3 B8 108.14(8) . . . . ? C11 C1 B3 B7 159.90(9) . . . . ? B2 C1 B3 B7 -22.23(15) . . . . ? B5 C1 B3 B7 -80.66(10) . . . . ? Sn4 C1 B3 B7 42.84(8) . . . . ? C11 C1 B3 B5 -119.44(10) . . . . ? B2 C1 B3 B5 58.43(10) . . . . ? Sn4 C1 B3 B5 123.49(6) . . . . ? C11 C1 B3 Sn4 117.07(9) . . . . ? B2 C1 B3 Sn4 -65.06(9) . . . . ? B5 C1 B3 Sn4 -123.49(6) . . . . ? C10 Sn4 B3 C1 109.32(7) . . . . ? B6 Sn4 B3 C1 69.54(6) . . . . ? B7 Sn4 B3 C1 140.03(9) . . . . ? B2 Sn4 B3 C1 29.93(6) . . . . ? C1 Sn4 B3 B8 -107.97(10) . . . . ? C10 Sn4 B3 B8 1.35(7) . . . . ? B6 Sn4 B3 B8 -38.43(8) . . . . ? B7 Sn4 B3 B8 32.07(7) . . . . ? B2 Sn4 B3 B8 -78.03(8) . . . . ? C1 Sn4 B3 B7 -140.03(9) . . . . ? C10 Sn4 B3 B7 -30.72(6) . . . . ? B6 Sn4 B3 B7 -70.50(6) . . . . ? B2 Sn4 B3 B7 -110.10(7) . . . . ? C1 Sn4 B3 B5 -45.66(6) . . . . ? C10 Sn4 B3 B5 63.65(6) . . . . ? B6 Sn4 B3 B5 23.87(6) . . . . ? B7 Sn4 B3 B5 94.37(8) . . . . ? B2 Sn4 B3 B5 -15.73(5) . . . . ? C11 C1 B5 B11 178.75(12) . . . . ? B3 C1 B5 B11 65.76(14) . . . . ? B2 C1 B5 B11 -67.23(14) . . . . ? Sn4 C1 B5 B11 -0.81(17) . . . . ? C11 C1 B5 B8 126.33(10) . . . . ? B3 C1 B5 B8 13.34(8) . . . . ? B2 C1 B5 B8 -119.65(8) . . . . ? Sn4 C1 B5 B8 -53.22(9) . . . . ? C11 C1 B5 B9 -127.90(11) . . . . ? B3 C1 B5 B9 119.11(8) . . . . ? B2 C1 B5 B9 -13.88(8) . . . . ? Sn4 C1 B5 B9 52.55(9) . . . . ? C11 C1 B5 B2 -114.02(12) . . . . ? B3 C1 B5 B2 132.99(9) . . . . ? Sn4 C1 B5 B2 66.42(7) . . . . ? C11 C1 B5 B3 112.99(12) . . . . ? B2 C1 B5 B3 -132.99(9) . . . . ? Sn4 C1 B5 B3 -66.56(7) . . . . ? B9 B2 B5 C1 -163.30(9) . . . . ? B6 B2 B5 C1 -119.04(9) . . . . ? Sn4 B2 B5 C1 -51.37(6) . . . . ? C1 B2 B5 B11 138.23(10) . . . . ? B9 B2 B5 B11 -25.07(8) . . . . ? B6 B2 B5 B11 19.19(10) . . . . ? Sn4 B2 B5 B11 86.86(8) . . . . ? C1 B2 B5 B8 78.33(10) . . . . ? B9 B2 B5 B8 -84.97(10) . . . . ? B6 B2 B5 B8 -40.71(11) . . . . ? Sn4 B2 B5 B8 26.97(10) . . . . ? C1 B2 B5 B9 163.30(9) . . . . ? B6 B2 B5 B9 44.26(7) . . . . ? Sn4 B2 B5 B9 111.94(7) . . . . ? C1 B2 B5 B3 32.96(7) . . . . ? B9 B2 B5 B3 -130.35(8) . . . . ? B6 B2 B5 B3 -86.08(8) . . . . ? Sn4 B2 B5 B3 -18.41(6) . . . . ? B8 B3 B5 C1 163.90(9) . . . . ? B7 B3 B5 C1 119.86(9) . . . . ? Sn4 B3 B5 C1 51.80(6) . . . . ? C1 B3 B5 B11 -138.87(9) . . . . ? B8 B3 B5 B11 25.03(8) . . . . ? B7 B3 B5 B11 -19.01(9) . . . . ? Sn4 B3 B5 B11 -87.08(7) . . . . ? C1 B3 B5 B8 -163.90(9) . . . . ? B7 B3 B5 B8 -44.04(7) . . . . ? Sn4 B3 B5 B8 -112.10(7) . . . . ? C1 B3 B5 B9 -78.89(10) . . . . ? B8 B3 B5 B9 85.01(9) . . . . ? B7 B3 B5 B9 40.97(11) . . . . ? Sn4 B3 B5 B9 -27.09(10) . . . . ? C1 B3 B5 B2 -33.29(7) . . . . ? B8 B3 B5 B2 130.61(8) . . . . ? B7 B3 B5 B2 86.57(8) . . . . ? Sn4 B3 B5 B2 18.51(6) . . . . ? C1 B2 B6 C10 -11.17(14) . . . . ? B9 B2 B6 C10 92.71(10) . . . . ? B5 B2 B6 C10 46.42(11) . . . . ? Sn4 B2 B6 C10 -53.23(8) . . . . ? C1 B2 B6 B9 -103.88(11) . . . . ? B5 B2 B6 B9 -46.29(8) . . . . ? Sn4 B2 B6 B9 -145.94(7) . . . . ? C1 B2 B6 B12 -77.43(12) . . . . ? B9 B2 B6 B12 26.45(9) . . . . ? B5 B2 B6 B12 -19.84(11) . . . . ? Sn4 B2 B6 B12 -119.49(9) . . . . ? C1 B2 B6 Sn4 42.06(8) . . . . ? B9 B2 B6 Sn4 145.94(7) . . . . ? B5 B2 B6 Sn4 99.65(6) . . . . ? C1 Sn4 B6 C10 107.12(6) . . . . ? B7 Sn4 B6 C10 30.13(5) . . . . ? B3 Sn4 B6 C10 72.16(6) . . . . ? B2 Sn4 B6 C10 130.06(8) . . . . ? C1 Sn4 B6 B9 11.50(8) . . . . ? C10 Sn4 B6 B9 -95.62(10) . . . . ? B7 Sn4 B6 B9 -65.50(8) . . . . ? B3 Sn4 B6 B9 -23.47(8) . . . . ? B2 Sn4 B6 B9 34.44(8) . . . . ? C1 Sn4 B6 B12 83.47(9) . . . . ? C10 Sn4 B6 B12 -23.65(7) . . . . ? B7 Sn4 B6 B12 6.48(8) . . . . ? B3 Sn4 B6 B12 48.51(9) . . . . ? B2 Sn4 B6 B12 106.41(10) . . . . ? C1 Sn4 B6 B2 -22.94(5) . . . . ? C10 Sn4 B6 B2 -130.06(8) . . . . ? B7 Sn4 B6 B2 -99.94(6) . . . . ? B3 Sn4 B6 B2 -57.91(6) . . . . ? C1 B3 B7 C10 9.87(14) . . . . ? B8 B3 B7 C10 -92.45(10) . . . . ? B5 B3 B7 C10 -46.91(10) . . . . ? Sn4 B3 B7 C10 52.78(7) . . . . ? C1 B3 B7 B13 76.66(12) . . . . ? B8 B3 B7 B13 -25.66(9) . . . . ? B5 B3 B7 B13 19.87(11) . . . . ? Sn4 B3 B7 B13 119.56(9) . . . . ? C1 B3 B7 B8 102.32(11) . . . . ? B5 B3 B7 B8 45.54(7) . . . . ? Sn4 B3 B7 B8 145.23(8) . . . . ? C1 B3 B7 Sn4 -42.91(8) . . . . ? B8 B3 B7 Sn4 -145.23(8) . . . . ? B5 B3 B7 Sn4 -99.69(6) . . . . ? C1 Sn4 B7 C10 -107.32(6) . . . . ? B6 Sn4 B7 C10 -30.16(5) . . . . ? B3 Sn4 B7 C10 -130.47(8) . . . . ? B2 Sn4 B7 C10 -72.29(6) . . . . ? C1 Sn4 B7 B13 -83.37(9) . . . . ? C10 Sn4 B7 B13 23.95(7) . . . . ? B6 Sn4 B7 B13 -6.21(8) . . . . ? B3 Sn4 B7 B13 -106.52(10) . . . . ? B2 Sn4 B7 B13 -48.33(8) . . . . ? C1 Sn4 B7 B8 -11.84(8) . . . . ? C10 Sn4 B7 B8 95.48(10) . . . . ? B6 Sn4 B7 B8 65.31(9) . . . . ? B3 Sn4 B7 B8 -35.00(8) . . . . ? B2 Sn4 B7 B8 23.19(9) . . . . ? C1 Sn4 B7 B3 23.15(6) . . . . ? C10 Sn4 B7 B3 130.47(8) . . . . ? B6 Sn4 B7 B3 100.31(6) . . . . ? B2 Sn4 B7 B3 58.19(6) . . . . ? C10 B7 B8 B13 -39.90(8) . . . . ? B3 B7 B8 B13 -152.64(9) . . . . ? Sn4 B7 B8 B13 -114.04(9) . . . . ? C10 B7 B8 B11 0.86(11) . . . . ? B13 B7 B8 B11 40.76(8) . . . . ? B3 B7 B8 B11 -111.88(10) . . . . ? Sn4 B7 B8 B11 -73.28(10) . . . . ? C10 B7 B8 B3 112.73(9) . . . . ? B13 B7 B8 B3 152.64(9) . . . . ? Sn4 B7 B8 B3 38.59(8) . . . . ? C10 B7 B8 B5 62.30(10) . . . . ? B13 B7 B8 B5 102.20(9) . . . . ? B3 B7 B8 B5 -50.43(8) . . . . ? Sn4 B7 B8 B5 -11.84(11) . . . . ? C1 B3 B8 B13 -83.88(12) . . . . ? B7 B3 B8 B13 26.64(9) . . . . ? B5 B3 B8 B13 -98.74(10) . . . . ? Sn4 B3 B8 B13 -8.75(13) . . . . ? C1 B3 B8 B11 -13.17(13) . . . . ? B7 B3 B8 B11 97.35(10) . . . . ? B5 B3 B8 B11 -28.03(8) . . . . ? Sn4 B3 B8 B11 61.96(11) . . . . ? C1 B3 B8 B7 -110.52(10) . . . . ? B5 B3 B8 B7 -125.38(8) . . . . ? Sn4 B3 B8 B7 -35.40(8) . . . . ? C1 B3 B8 B5 14.86(8) . . . . ? B7 B3 B8 B5 125.38(8) . . . . ? Sn4 B3 B8 B5 89.98(7) . . . . ? C1 B5 B8 B13 99.99(9) . . . . ? B11 B5 B8 B13 -38.58(8) . . . . ? B9 B5 B8 B13 -4.97(10) . . . . ? B2 B5 B8 B13 51.61(11) . . . . ? B3 B5 B8 B13 112.10(9) . . . . ? C1 B5 B8 B11 138.57(9) . . . . ? B9 B5 B8 B11 33.61(7) . . . . ? B2 B5 B8 B11 90.19(10) . . . . ? B3 B5 B8 B11 150.68(9) . . . . ? C1 B5 B8 B7 36.62(10) . . . . ? B11 B5 B8 B7 -101.95(9) . . . . ? B9 B5 B8 B7 -68.34(9) . . . . ? B2 B5 B8 B7 -11.76(12) . . . . ? B3 B5 B8 B7 48.73(8) . . . . ? C1 B5 B8 B3 -12.11(7) . . . . ? B11 B5 B8 B3 -150.68(9) . . . . ? B9 B5 B8 B3 -117.07(8) . . . . ? B2 B5 B8 B3 -60.49(9) . . . . ? C10 B6 B9 B12 39.22(8) . . . . ? B2 B6 B9 B12 151.77(9) . . . . ? Sn4 B6 B9 B12 113.61(9) . . . . ? C10 B6 B9 B11 -1.69(11) . . . . ? B12 B6 B9 B11 -40.91(8) . . . . ? B2 B6 B9 B11 110.86(10) . . . . ? Sn4 B6 B9 B11 72.69(10) . . . . ? C10 B6 B9 B2 -112.55(9) . . . . ? B12 B6 B9 B2 -151.77(9) . . . . ? Sn4 B6 B9 B2 -38.16(8) . . . . ? C10 B6 B9 B5 -62.56(10) . . . . ? B12 B6 B9 B5 -101.78(9) . . . . ? B2 B6 B9 B5 49.99(8) . . . . ? Sn4 B6 B9 B5 11.82(11) . . . . ? C1 B2 B9 B12 81.94(12) . . . . ? B6 B2 B9 B12 -27.49(9) . . . . ? B5 B2 B9 B12 97.57(10) . . . . ? Sn4 B2 B9 B12 7.02(12) . . . . ? C1 B2 B9 B6 109.43(10) . . . . ? B5 B2 B9 B6 125.06(9) . . . . ? Sn4 B2 B9 B6 34.50(7) . . . . ? C1 B2 B9 B11 11.92(14) . . . . ? B6 B2 B9 B11 -97.50(10) . . . . ? B5 B2 B9 B11 27.56(9) . . . . ? Sn4 B2 B9 B11 -63.00(11) . . . . ? C1 B2 B9 B5 -15.64(9) . . . . ? B6 B2 B9 B5 -125.06(9) . . . . ? Sn4 B2 B9 B5 -90.56(7) . . . . ? C1 B5 B9 B12 -99.45(9) . . . . ? B11 B5 B9 B12 38.61(8) . . . . ? B8 B5 B9 B12 5.09(10) . . . . ? B2 B5 B9 B12 -112.14(9) . . . . ? B3 B5 B9 B12 -51.39(11) . . . . ? C1 B5 B9 B6 -36.25(10) . . . . ? B11 B5 B9 B6 101.80(9) . . . . ? B8 B5 B9 B6 68.28(9) . . . . ? B2 B5 B9 B6 -48.95(8) . . . . ? B3 B5 B9 B6 11.80(12) . . . . ? C1 B5 B9 B11 -138.05(9) . . . . ? B8 B5 B9 B11 -33.52(7) . . . . ? B2 B5 B9 B11 -150.75(9) . . . . ? B3 B5 B9 B11 -90.00(10) . . . . ? C1 B5 B9 B2 12.69(7) . . . . ? B11 B5 B9 B2 150.75(9) . . . . ? B8 B5 B9 B2 117.23(8) . . . . ? B3 B5 B9 B2 60.75(9) . . . . ? B13 B7 C10 C101 107.15(10) . . . . ? B8 B7 C10 C101 146.90(9) . . . . ? B3 B7 C10 C101 -149.35(9) . . . . ? Sn4 B7 C10 C101 -95.79(8) . . . . ? B13 B7 C10 B6 -103.57(10) . . . . ? B8 B7 C10 B6 -63.82(11) . . . . ? B3 B7 C10 B6 -0.07(13) . . . . ? Sn4 B7 C10 B6 53.49(8) . . . . ? B13 B7 C10 B12 -33.57(9) . . . . ? B8 B7 C10 B12 6.18(11) . . . . ? B3 B7 C10 B12 69.93(11) . . . . ? Sn4 B7 C10 B12 123.49(8) . . . . ? B8 B7 C10 B13 39.75(8) . . . . ? B3 B7 C10 B13 103.50(10) . . . . ? Sn4 B7 C10 B13 157.06(7) . . . . ? B13 B7 C10 Sn4 -157.06(7) . . . . ? B8 B7 C10 Sn4 -117.31(7) . . . . ? B3 B7 C10 Sn4 -53.56(7) . . . . ? B9 B6 C10 C101 -146.46(9) . . . . ? B12 B6 C10 C101 -107.12(10) . . . . ? B2 B6 C10 C101 149.91(9) . . . . ? Sn4 B6 C10 C101 95.68(9) . . . . ? B9 B6 C10 B7 64.34(11) . . . . ? B12 B6 C10 B7 103.68(10) . . . . ? B2 B6 C10 B7 0.70(13) . . . . ? Sn4 B6 C10 B7 -53.52(8) . . . . ? B9 B6 C10 B12 -39.34(8) . . . . ? B2 B6 C10 B12 -102.98(10) . . . . ? Sn4 B6 C10 B12 -157.20(7) . . . . ? B9 B6 C10 B13 -5.35(11) . . . . ? B12 B6 C10 B13 33.98(9) . . . . ? B2 B6 C10 B13 -68.99(11) . . . . ? Sn4 B6 C10 B13 -123.22(8) . . . . ? B9 B6 C10 Sn4 117.86(8) . . . . ? B12 B6 C10 Sn4 157.20(7) . . . . ? B2 B6 C10 Sn4 54.22(8) . . . . ? C1 Sn4 C10 C101 179.77(7) . . . . ? B6 Sn4 C10 C101 -114.05(9) . . . . ? B7 Sn4 C10 C101 113.81(9) . . . . ? B3 Sn4 C10 C101 146.23(8) . . . . ? B2 Sn4 C10 C101 -146.71(8) . . . . ? C1 Sn4 C10 B7 65.96(6) . . . . ? B6 Sn4 C10 B7 132.13(8) . . . . ? B3 Sn4 C10 B7 32.41(6) . . . . ? B2 Sn4 C10 B7 99.48(6) . . . . ? C1 Sn4 C10 B6 -66.18(6) . . . . ? B7 Sn4 C10 B6 -132.13(8) . . . . ? B3 Sn4 C10 B6 -99.72(6) . . . . ? B2 Sn4 C10 B6 -32.66(6) . . . . ? C1 Sn4 C10 B12 -40.67(9) . . . . ? B6 Sn4 C10 B12 25.51(8) . . . . ? B7 Sn4 C10 B12 -106.63(10) . . . . ? B3 Sn4 C10 B12 -74.22(9) . . . . ? B2 Sn4 C10 B12 -7.15(8) . . . . ? C1 Sn4 C10 B13 40.45(9) . . . . ? B6 Sn4 C10 B13 106.62(11) . . . . ? B7 Sn4 C10 B13 -25.51(8) . . . . ? B3 Sn4 C10 B13 6.90(9) . . . . ? B2 Sn4 C10 B13 73.97(9) . . . . ? B13 B8 B11 B9 96.47(10) . . . . ? B7 B8 B11 B9 56.47(12) . . . . ? B3 B8 B11 B9 -11.31(14) . . . . ? B5 B8 B11 B9 -41.38(9) . . . . ? B7 B8 B11 B13 -39.99(8) . . . . ? B3 B8 B11 B13 -107.77(10) . . . . ? B5 B8 B11 B13 -137.84(8) . . . . ? B13 B8 B11 B5 137.84(8) . . . . ? B7 B8 B11 B5 97.85(9) . . . . ? B3 B8 B11 B5 30.07(9) . . . . ? B13 B8 B11 B12 32.94(8) . . . . ? B7 B8 B11 B12 -7.06(11) . . . . ? B3 B8 B11 B12 -74.84(11) . . . . ? B5 B8 B11 B12 -104.91(9) . . . . ? B12 B9 B11 B8 -96.19(10) . . . . ? B6 B9 B11 B8 -55.91(12) . . . . ? B2 B9 B11 B8 11.86(14) . . . . ? B5 B9 B11 B8 41.31(9) . . . . ? B12 B9 B11 B13 -32.59(8) . . . . ? B6 B9 B11 B13 7.69(12) . . . . ? B2 B9 B11 B13 75.47(11) . . . . ? B5 B9 B11 B13 104.91(9) . . . . ? B12 B9 B11 B5 -137.50(9) . . . . ? B6 B9 B11 B5 -97.22(9) . . . . ? B2 B9 B11 B5 -29.45(9) . . . . ? B6 B9 B11 B12 40.28(8) . . . . ? B2 B9 B11 B12 108.05(10) . . . . ? B5 B9 B11 B12 137.50(9) . . . . ? C1 B5 B11 B8 -69.19(14) . . . . ? B9 B5 B11 B8 -139.64(8) . . . . ? B2 B5 B11 B8 -115.10(8) . . . . ? B3 B5 B11 B8 -24.53(7) . . . . ? C1 B5 B11 B9 70.45(14) . . . . ? B8 B5 B11 B9 139.64(8) . . . . ? B2 B5 B11 B9 24.54(8) . . . . ? B3 B5 B11 B9 115.11(8) . . . . ? C1 B5 B11 B13 -31.40(17) . . . . ? B8 B5 B11 B13 37.79(8) . . . . ? B9 B5 B11 B13 -101.85(9) . . . . ? B2 B5 B11 B13 -77.31(10) . . . . ? B3 B5 B11 B13 13.26(11) . . . . ? C1 B5 B11 B12 32.38(18) . . . . ? B8 B5 B11 B12 101.57(10) . . . . ? B9 B5 B11 B12 -38.08(9) . . . . ? B2 B5 B11 B12 -13.53(12) . . . . ? B3 B5 B11 B12 77.04(11) . . . . ? C101 C10 B12 B9 147.36(9) . . . . ? B7 C10 B12 B9 -71.87(11) . . . . ? B6 C10 B12 B9 39.67(8) . . . . ? B13 C10 B12 B9 -105.19(9) . . . . ? Sn4 C10 B12 B9 12.16(12) . . . . ? C101 C10 B12 B6 107.68(10) . . . . ? B7 C10 B12 B6 -111.54(9) . . . . ? B13 C10 B12 B6 -144.86(9) . . . . ? Sn4 C10 B12 B6 -27.51(8) . . . . ? C101 C10 B12 B13 -107.45(10) . . . . ? B7 C10 B12 B13 33.32(8) . . . . ? B6 C10 B12 B13 144.86(9) . . . . ? Sn4 C10 B12 B13 117.35(9) . . . . ? C101 C10 B12 B11 -150.97(9) . . . . ? B7 C10 B12 B11 -10.20(11) . . . . ? B6 C10 B12 B11 101.35(9) . . . . ? B13 C10 B12 B11 -43.52(8) . . . . ? Sn4 C10 B12 B11 73.84(10) . . . . ? B6 B9 B12 C10 -39.16(8) . . . . ? B11 B9 B12 C10 95.77(9) . . . . ? B2 B9 B12 C10 -11.01(13) . . . . ? B5 B9 B12 C10 58.77(10) . . . . ? B11 B9 B12 B6 134.94(9) . . . . ? B2 B9 B12 B6 28.15(9) . . . . ? B5 B9 B12 B6 97.94(9) . . . . ? B6 B9 B12 B13 -101.47(10) . . . . ? B11 B9 B12 B13 33.47(9) . . . . ? B2 B9 B12 B13 -73.32(12) . . . . ? B5 B9 B12 B13 -3.53(11) . . . . ? B6 B9 B12 B11 -134.94(9) . . . . ? B2 B9 B12 B11 -106.78(11) . . . . ? B5 B9 B12 B11 -37.00(8) . . . . ? B9 B6 B12 C10 134.79(9) . . . . ? B2 B6 B12 C10 108.22(10) . . . . ? Sn4 B6 B12 C10 25.83(8) . . . . ? C10 B6 B12 B9 -134.79(9) . . . . ? B2 B6 B12 B9 -26.57(9) . . . . ? Sn4 B6 B12 B9 -108.96(9) . . . . ? C10 B6 B12 B13 -31.65(8) . . . . ? B9 B6 B12 B13 103.15(10) . . . . ? B2 B6 B12 B13 76.57(11) . . . . ? Sn4 B6 B12 B13 -5.82(12) . . . . ? C10 B6 B12 B11 -95.29(9) . . . . ? B9 B6 B12 B11 39.50(9) . . . . ? B2 B6 B12 B11 12.93(12) . . . . ? Sn4 B6 B12 B11 -69.46(11) . . . . ? B8 B11 B12 C10 10.15(11) . . . . ? B9 B11 B12 C10 -100.74(9) . . . . ? B13 B11 B12 C10 42.85(8) . . . . ? B5 B11 B12 C10 -59.67(11) . . . . ? B8 B11 B12 B9 110.89(10) . . . . ? B13 B11 B12 B9 143.59(9) . . . . ? B5 B11 B12 B9 41.07(9) . . . . ? B8 B11 B12 B6 71.20(11) . . . . ? B9 B11 B12 B6 -39.69(9) . . . . ? B13 B11 B12 B6 103.90(10) . . . . ? B5 B11 B12 B6 1.38(12) . . . . ? B8 B11 B12 B13 -32.70(8) . . . . ? B9 B11 B12 B13 -143.59(9) . . . . ? B5 B11 B12 B13 -102.51(10) . . . . ? C101 C10 B13 B8 -147.62(10) . . . . ? B7 C10 B13 B8 -40.32(8) . . . . ? B6 C10 B13 B8 71.15(11) . . . . ? B12 C10 B13 B8 104.97(10) . . . . ? Sn4 C10 B13 B8 -12.71(13) . . . . ? C101 C10 B13 B7 -107.30(11) . . . . ? B6 C10 B13 B7 111.46(9) . . . . ? B12 C10 B13 B7 145.29(9) . . . . ? Sn4 C10 B13 B7 27.61(8) . . . . ? C101 C10 B13 B12 107.41(11) . . . . ? B7 C10 B13 B12 -145.29(9) . . . . ? B6 C10 B13 B12 -33.83(8) . . . . ? Sn4 C10 B13 B12 -117.68(9) . . . . ? C101 C10 B13 B11 150.99(10) . . . . ? B7 C10 B13 B11 -101.71(9) . . . . ? B6 C10 B13 B11 9.76(11) . . . . ? B12 C10 B13 B11 43.58(8) . . . . ? Sn4 C10 B13 B11 -74.10(11) . . . . ? B11 B8 B13 C10 -95.73(9) . . . . ? B7 B8 B13 C10 39.64(8) . . . . ? B3 B8 B13 C10 12.41(13) . . . . ? B5 B8 B13 C10 -58.69(11) . . . . ? B11 B8 B13 B7 -135.37(9) . . . . ? B3 B8 B13 B7 -27.23(9) . . . . ? B5 B8 B13 B7 -98.32(9) . . . . ? B11 B8 B13 B12 -33.88(8) . . . . ? B7 B8 B13 B12 101.49(10) . . . . ? B3 B8 B13 B12 74.26(12) . . . . ? B5 B8 B13 B12 3.17(11) . . . . ? B7 B8 B13 B11 135.37(9) . . . . ? B3 B8 B13 B11 108.14(11) . . . . ? B5 B8 B13 B11 37.04(8) . . . . ? B8 B7 B13 C10 -134.09(9) . . . . ? B3 B7 B13 C10 -108.19(10) . . . . ? Sn4 B7 B13 C10 -26.06(8) . . . . ? C10 B7 B13 B8 134.09(9) . . . . ? B3 B7 B13 B8 25.89(9) . . . . ? Sn4 B7 B13 B8 108.02(9) . . . . ? C10 B7 B13 B12 31.12(8) . . . . ? B8 B7 B13 B12 -102.97(10) . . . . ? B3 B7 B13 B12 -77.07(11) . . . . ? Sn4 B7 B13 B12 5.06(12) . . . . ? C10 B7 B13 B11 94.99(9) . . . . ? B8 B7 B13 B11 -39.10(8) . . . . ? B3 B7 B13 B11 -13.21(12) . . . . ? Sn4 B7 B13 B11 68.93(10) . . . . ? B9 B12 B13 C10 96.12(9) . . . . ? B6 B12 B13 C10 31.62(8) . . . . ? B11 B12 B13 C10 129.35(8) . . . . ? C10 B12 B13 B8 -95.87(9) . . . . ? B9 B12 B13 B8 0.25(12) . . . . ? B6 B12 B13 B8 -64.24(12) . . . . ? B11 B12 B13 B8 33.48(8) . . . . ? C10 B12 B13 B7 -31.19(8) . . . . ? B9 B12 B13 B7 64.93(11) . . . . ? B6 B12 B13 B7 0.43(12) . . . . ? B11 B12 B13 B7 98.16(9) . . . . ? C10 B12 B13 B11 -129.35(8) . . . . ? B9 B12 B13 B11 -33.23(8) . . . . ? B6 B12 B13 B11 -97.73(9) . . . . ? B8 B11 B13 C10 100.48(9) . . . . ? B9 B11 B13 C10 -10.28(11) . . . . ? B5 B11 B13 C10 59.78(11) . . . . ? B12 B11 B13 C10 -42.64(8) . . . . ? B9 B11 B13 B8 -110.77(9) . . . . ? B5 B11 B13 B8 -40.70(8) . . . . ? B12 B11 B13 B8 -143.12(9) . . . . ? B8 B11 B13 B7 39.51(8) . . . . ? B9 B11 B13 B7 -71.25(11) . . . . ? B5 B11 B13 B7 -1.19(12) . . . . ? B12 B11 B13 B7 -103.61(9) . . . . ? B8 B11 B13 B12 143.12(9) . . . . ? B9 B11 B13 B12 32.36(8) . . . . ? B5 B11 B13 B12 102.42(9) . . . . ? _diffrn_measured_fraction_theta_max 0.853 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 0.503 _refine_diff_density_min -0.947 _refine_diff_density_rms 0.096 # Attachment 'Compound_2.cif' data_x82555_0m _database_code_depnum_ccdc_archive 'CCDC 735144' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C17 H30 B10 Cl2 N2 Sn' _chemical_formula_weight 560.12 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)/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 12.0192(15) _cell_length_b 17.184(2) _cell_length_c 12.2211(15) _cell_angle_alpha 90.00 _cell_angle_beta 99.762(4) _cell_angle_gamma 90.00 _cell_volume 2487.5(5) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 1308 _cell_measurement_theta_min 2.50 _cell_measurement_theta_max 25.76 _exptl_crystal_description BLOCK _exptl_crystal_colour yellow _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.496 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1120 _exptl_absorpt_coefficient_mu 1.252 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7879 _exptl_absorpt_correction_T_max 0.8643 _exptl_absorpt_process_details 'SADABS (Bruker, 2004)' _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 ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 29369 _diffrn_reflns_av_R_equivalents 0.0624 _diffrn_reflns_av_sigmaI/netI 0.0554 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 2.61 _diffrn_reflns_theta_max 27.24 _reflns_number_total 5477 _reflns_number_gt 4344 _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, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0455P)^2^+10.5281P] 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 5477 _refine_ls_number_parameters 304 _refine_ls_number_restraints 12 _refine_ls_R_factor_all 0.0675 _refine_ls_R_factor_gt 0.0498 _refine_ls_wR_factor_ref 0.1248 _refine_ls_wR_factor_gt 0.1167 _refine_ls_goodness_of_fit_ref 1.085 _refine_ls_restrained_S_all 1.084 _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 Sn4 Sn 0.19094(3) 0.211906(18) 0.33564(3) 0.01564(11) Uani 1 1 d . . . C1 C 0.1019(4) 0.2505(3) 0.1459(4) 0.0176(10) Uani 1 1 d . . . B2 B 0.0727(5) 0.3215(3) 0.2140(4) 0.0185(11) Uani 1 1 d D . . H2 H 0.1234 0.3750 0.2044 0.022 Uiso 1 1 calc RD . . B3 B 0.0460(5) 0.1700(3) 0.1504(4) 0.0206(12) Uani 1 1 d D . . H3 H 0.080(4) 0.124(2) 0.103(4) 0.025 Uiso 1 1 d D . . B5 B -0.0446(5) 0.2674(3) 0.1073(4) 0.0197(12) Uani 1 1 d D . . B6 B 0.0135(5) 0.3036(3) 0.3408(5) 0.0212(12) Uani 1 1 d D . . H6 H 0.0451 0.3415 0.4140 0.025 Uiso 1 1 calc RD . . B7 B -0.0166(5) 0.1438(3) 0.2709(4) 0.0211(12) Uani 1 1 d D . . H7 H -0.0033 0.0822 0.2999 0.025 Uiso 1 1 calc RD . . B8 B -0.1047(5) 0.1707(4) 0.1494(5) 0.0232(12) Uani 1 1 d D . . H8 H -0.153(4) 0.133(3) 0.086(3) 0.028 Uiso 1 1 d D . . B9 B -0.0747(5) 0.3364(4) 0.2208(5) 0.0223(12) Uani 1 1 d D . . H9 H -0.1028 0.3982 0.2059 0.027 Uiso 1 1 calc RD . . C10 C -0.0313(4) 0.2136(3) 0.3615(4) 0.0178(9) Uani 1 1 d . . . B11 B -0.1676(5) 0.2596(4) 0.1722(5) 0.0278(14) Uani 1 1 d D . . H11 H -0.2509 0.2744 0.1204 0.033 Uiso 1 1 calc RD . . B12 B -0.1308(5) 0.2812(4) 0.3175(5) 0.0266(13) Uani 1 1 d . . . H12 H -0.1903 0.3075 0.3685 0.032 Uiso 1 1 calc R . . H5 H -0.056(5) 0.288(3) 0.0207(19) 0.032 Uiso 1 1 d D . . B13 B -0.1497(5) 0.1841(4) 0.2743(5) 0.0248(13) Uani 1 1 d . . . H13 H -0.2210 0.1494 0.2975 0.030 Uiso 1 1 calc R . . C11 C 0.1792(5) 0.2633(3) 0.0607(4) 0.0255(11) Uani 1 1 d . . . H11A H 0.2117 0.2134 0.0434 0.038 Uiso 1 1 calc R . . H11B H 0.2400 0.2992 0.0912 0.038 Uiso 1 1 calc R . . H11C H 0.1356 0.2855 -0.0071 0.038 Uiso 1 1 calc R . . C101 C -0.0198(5) 0.1873(3) 0.4828(4) 0.0236(11) Uani 1 1 d . . . H10A H -0.0605 0.1382 0.4864 0.035 Uiso 1 1 calc R . . H10B H -0.0518 0.2272 0.5257 0.035 Uiso 1 1 calc R . . H10C H 0.0601 0.1798 0.5137 0.035 Uiso 1 1 calc R . . N41 N 0.3321(3) 0.1538(2) 0.2368(3) 0.0192(9) Uani 1 1 d . . . N42 N 0.3427(3) 0.3005(2) 0.3055(3) 0.0156(8) Uani 1 1 d . . . C40 C 0.3221(4) 0.0796(3) 0.2032(4) 0.0223(11) Uani 1 1 d . . . H40 H 0.2530 0.0533 0.2057 0.027 Uiso 1 1 calc R . . C41 C 0.4074(4) 0.0395(3) 0.1650(4) 0.0221(11) Uani 1 1 d . . . H41 H 0.3968 -0.0132 0.1420 0.027 Uiso 1 1 calc R . . C42 C 0.5090(4) 0.0770(3) 0.1604(4) 0.0188(10) Uani 1 1 d . . . C43 C 0.5189(4) 0.1544(3) 0.1943(4) 0.0185(10) Uani 1 1 d . . . H43 H 0.5864 0.1823 0.1908 0.022 Uiso 1 1 calc R . . C44 C 0.4302(4) 0.1908(3) 0.2331(4) 0.0168(10) Uani 1 1 d . . . C45 C 0.4372(4) 0.2725(3) 0.2739(4) 0.0155(9) Uani 1 1 d . . . C46 C 0.5332(4) 0.3176(3) 0.2799(4) 0.0191(10) Uani 1 1 d . . . H46 H 0.5985 0.2967 0.2567 0.023 Uiso 1 1 calc R . . C47 C 0.5350(4) 0.3932(3) 0.3196(4) 0.0232(11) Uani 1 1 d . . . C48 C 0.4375(4) 0.4212(3) 0.3518(4) 0.0215(10) Uani 1 1 d . . . H48 H 0.4348 0.4730 0.3786 0.026 Uiso 1 1 calc R . . C49 C 0.3445(4) 0.3735(3) 0.3448(4) 0.0193(10) Uani 1 1 d . . . H49 H 0.2788 0.3931 0.3688 0.023 Uiso 1 1 calc R . . C50 C 0.6062(4) 0.0357(3) 0.1226(4) 0.0241(11) Uani 1 1 d . . . H50A H 0.6697 0.0718 0.1249 0.036 Uiso 0.50 1 calc PR . . H50B H 0.5827 0.0169 0.0465 0.036 Uiso 0.50 1 calc PR . . H50C H 0.6295 -0.0086 0.1718 0.036 Uiso 0.50 1 calc PR . . H50D H 0.5849 -0.0184 0.1039 0.036 Uiso 0.50 1 calc PR . . H50E H 0.6719 0.0365 0.1823 0.036 Uiso 0.50 1 calc PR . . H50F H 0.6251 0.0620 0.0570 0.036 Uiso 0.50 1 calc PR . . C51 C 0.6389(5) 0.4422(3) 0.3288(6) 0.0360(14) Uani 1 1 d . . . H51A H 0.6986 0.4128 0.3017 0.054 Uiso 0.50 1 calc PR . . H51B H 0.6642 0.4566 0.4066 0.054 Uiso 0.50 1 calc PR . . H51C H 0.6220 0.4894 0.2841 0.054 Uiso 0.50 1 calc PR . . H51D H 0.6246 0.4931 0.3599 0.054 Uiso 0.50 1 calc PR . . H51E H 0.6589 0.4493 0.2550 0.054 Uiso 0.50 1 calc PR . . H51F H 0.7012 0.4165 0.3776 0.054 Uiso 0.50 1 calc PR . . C1S C 0.3310(6) 0.0121(4) 0.4782(5) 0.057(2) Uani 1 1 d D . . H1S1 H 0.3455 0.0657 0.5065 0.069 Uiso 1 1 calc R A 1 H1S2 H 0.3664 0.0068 0.4111 0.069 Uiso 1 1 calc R A 1 Cl1S Cl 0.1897(2) 0.00005(16) 0.4407(3) 0.0860(9) Uani 0.90 1 d PD B 1 Cl2S Cl 0.39620(19) -0.05211(11) 0.57751(15) 0.0622(5) Uani 1 1 d D B 1 Cl1T Cl 0.4688(15) -0.0161(16) 0.518(2) 0.094(8) Uiso 0.10 1 d PD . 2 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 0.01214(18) 0.01685(17) 0.01859(16) 0.00082(13) 0.00451(12) 0.00004(13) C1 0.012(2) 0.024(3) 0.017(2) 0.0003(19) 0.0056(19) 0.000(2) B2 0.019(3) 0.016(3) 0.021(3) -0.001(2) 0.006(2) 0.000(2) B3 0.020(3) 0.022(3) 0.019(3) -0.003(2) 0.003(2) 0.000(2) B5 0.011(3) 0.029(3) 0.018(2) -0.002(2) 0.002(2) -0.003(2) B6 0.019(3) 0.024(3) 0.021(3) -0.004(2) 0.004(2) 0.002(2) B7 0.020(3) 0.023(3) 0.021(3) 0.000(2) 0.004(2) -0.006(2) B8 0.021(3) 0.028(3) 0.019(3) -0.002(2) 0.000(2) -0.009(2) B9 0.016(3) 0.026(3) 0.024(3) 0.003(2) 0.002(2) 0.010(2) C10 0.010(2) 0.026(2) 0.018(2) 0.0005(19) 0.0018(18) 0.000(2) B11 0.016(3) 0.043(4) 0.026(3) 0.006(3) 0.006(2) 0.006(3) B12 0.015(3) 0.040(4) 0.025(3) 0.001(3) 0.007(2) 0.010(3) B13 0.016(3) 0.039(3) 0.019(3) 0.002(2) 0.002(2) -0.004(3) C11 0.022(3) 0.031(3) 0.025(2) 0.004(2) 0.009(2) 0.000(2) C101 0.020(3) 0.030(3) 0.021(2) 0.002(2) 0.005(2) -0.003(2) N41 0.015(2) 0.018(2) 0.027(2) -0.0027(16) 0.0077(17) -0.0016(16) N42 0.011(2) 0.018(2) 0.0175(18) -0.0001(15) 0.0019(15) 0.0003(16) C40 0.018(3) 0.019(3) 0.032(3) 0.000(2) 0.009(2) -0.004(2) C41 0.020(3) 0.016(2) 0.031(3) -0.002(2) 0.007(2) 0.000(2) C42 0.014(3) 0.020(2) 0.023(2) 0.0037(19) 0.005(2) 0.0024(19) C43 0.014(3) 0.019(2) 0.023(2) 0.0026(19) 0.0055(19) 0.0020(19) C44 0.014(2) 0.019(2) 0.017(2) 0.0026(18) 0.0023(18) -0.0008(18) C45 0.014(2) 0.015(2) 0.017(2) 0.0029(17) 0.0022(18) 0.0010(18) C46 0.016(3) 0.019(2) 0.023(2) 0.0008(19) 0.004(2) 0.0003(19) C47 0.015(3) 0.019(3) 0.034(3) 0.004(2) 0.000(2) -0.002(2) C48 0.017(3) 0.014(2) 0.031(3) -0.002(2) -0.002(2) -0.0009(19) C49 0.016(3) 0.018(2) 0.023(2) -0.0020(19) 0.0008(19) 0.001(2) C50 0.023(3) 0.020(3) 0.031(3) -0.002(2) 0.010(2) 0.004(2) C51 0.019(3) 0.019(3) 0.069(4) -0.003(3) 0.006(3) -0.007(2) C1S 0.087(6) 0.036(4) 0.038(4) -0.001(3) -0.016(4) 0.008(4) Cl1S 0.0588(16) 0.0725(17) 0.121(2) 0.0459(16) 0.0000(15) -0.0020(13) Cl2S 0.0799(15) 0.0536(11) 0.0496(10) 0.0032(8) 0.0013(10) 0.0007(10) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Sn4 N42 2.451(4) . ? Sn4 N41 2.455(4) . ? Sn4 C1 2.474(5) . ? Sn4 B2 2.657(6) . ? Sn4 B6 2.661(6) . ? Sn4 B3 2.710(6) . ? Sn4 C10 2.742(5) . ? Sn4 B7 2.747(6) . ? C1 C11 1.524(6) . ? C1 B3 1.544(7) . ? C1 B2 1.550(7) . ? C1 B5 1.768(7) . ? B2 B9 1.806(8) . ? B2 B6 1.838(8) . ? B2 B5 1.983(8) . ? B2 H2 1.1200 . ? B3 B8 1.810(9) . ? B3 B7 1.821(8) . ? B3 B5 2.017(8) . ? B3 H3 1.102(19) . ? B5 B11 1.797(8) . ? B5 B9 1.906(8) . ? B5 B8 1.917(8) . ? B5 H5 1.102(14) . ? B6 C10 1.671(7) . ? B6 B9 1.750(8) . ? B6 B12 1.752(8) . ? B6 H6 1.1200 . ? B7 C10 1.661(7) . ? B7 B8 1.734(8) . ? B7 B13 1.750(9) . ? B7 H7 1.1200 . ? B8 B13 1.719(8) . ? B8 B11 1.748(9) . ? B8 H8 1.096(19) . ? B9 B12 1.738(8) . ? B9 B11 1.764(9) . ? B9 H9 1.1200 . ? C10 C101 1.533(6) . ? C10 B12 1.689(8) . ? C10 B13 1.703(7) . ? B11 B13 1.788(9) . ? B11 B12 1.795(8) . ? B11 H11 1.1200 . ? B12 B13 1.753(9) . ? B12 H12 1.1200 . ? B13 H13 1.1200 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C101 H10A 0.9800 . ? C101 H10B 0.9800 . ? C101 H10C 0.9800 . ? N41 C40 1.339(6) . ? N41 C44 1.348(6) . ? N42 C49 1.342(6) . ? N42 C45 1.348(6) . ? C40 C41 1.381(7) . ? C40 H40 0.9500 . ? C41 C42 1.390(7) . ? C41 H41 0.9500 . ? C42 C43 1.392(7) . ? C42 C50 1.505(7) . ? C43 C44 1.387(6) . ? C43 H43 0.9500 . ? C44 C45 1.486(6) . ? C45 C46 1.383(7) . ? C46 C47 1.385(7) . ? C46 H46 0.9500 . ? C47 C48 1.384(7) . ? C47 C51 1.495(7) . ? C48 C49 1.377(7) . ? C48 H48 0.9500 . ? C49 H49 0.9500 . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C50 H50D 0.9800 . ? C50 H50E 0.9800 . ? C50 H50F 0.9800 . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C51 H51D 0.9800 . ? C51 H51E 0.9800 . ? C51 H51F 0.9800 . ? C1S Cl1S 1.696(7) . ? C1S Cl1T 1.716(16) . ? C1S Cl2S 1.727(6) . ? C1S H1S1 0.9900 . ? C1S H1S2 0.9900 . ? Cl1T Cl1T 1.09(5) 3_656 ? 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 N41 65.45(13) . . ? N42 Sn4 C1 84.69(14) . . ? N41 Sn4 C1 82.71(14) . . ? N42 Sn4 B2 79.45(15) . . ? N41 Sn4 B2 111.19(15) . . ? C1 Sn4 B2 34.93(16) . . ? N42 Sn4 B6 104.82(16) . . ? N41 Sn4 B6 151.14(15) . . ? C1 Sn4 B6 69.05(16) . . ? B2 Sn4 B6 40.43(17) . . ? N42 Sn4 B3 115.42(15) . . ? N41 Sn4 B3 83.16(16) . . ? C1 Sn4 B3 34.27(16) . . ? B2 Sn4 B3 60.92(17) . . ? B6 Sn4 B3 76.88(17) . . ? N42 Sn4 C10 140.80(14) . . ? N41 Sn4 C10 145.97(14) . . ? C1 Sn4 C10 80.23(14) . . ? B2 Sn4 C10 67.55(16) . . ? B6 Sn4 C10 35.99(16) . . ? B3 Sn4 C10 66.32(15) . . ? N42 Sn4 B7 152.11(15) . . ? N41 Sn4 B7 110.78(15) . . ? C1 Sn4 B7 67.49(16) . . ? B2 Sn4 B7 76.56(18) . . ? B6 Sn4 B7 64.33(18) . . ? B3 Sn4 B7 38.97(16) . . ? C10 Sn4 B7 35.23(15) . . ? C11 C1 B3 118.2(4) . . ? C11 C1 B2 118.2(4) . . ? B3 C1 B2 123.2(4) . . ? C11 C1 B5 119.3(4) . . ? B3 C1 B5 74.7(4) . . ? B2 C1 B5 73.1(3) . . ? C11 C1 Sn4 117.5(3) . . ? B3 C1 Sn4 81.3(3) . . ? B2 C1 Sn4 79.0(3) . . ? B5 C1 Sn4 123.2(3) . . ? C1 B2 B9 116.7(4) . . ? C1 B2 B6 118.5(4) . . ? B9 B2 B6 57.4(3) . . ? C1 B2 B5 58.5(3) . . ? B9 B2 B5 60.2(3) . . ? B6 B2 B5 98.2(4) . . ? C1 B2 Sn4 66.1(3) . . ? B9 B2 Sn4 120.7(3) . . ? B6 B2 Sn4 69.9(2) . . ? B5 B2 Sn4 106.8(3) . . ? C1 B2 H2 114.4 . . ? B9 B2 H2 116.4 . . ? B6 B2 H2 121.4 . . ? B5 B2 H2 130.9 . . ? Sn4 B2 H2 113.1 . . ? C1 B3 B8 115.8(4) . . ? C1 B3 B7 119.5(4) . . ? B8 B3 B7 57.1(3) . . ? C1 B3 B5 57.7(3) . . ? B8 B3 B5 59.8(3) . . ? B7 B3 B5 97.9(4) . . ? C1 B3 Sn4 64.5(3) . . ? B8 B3 Sn4 120.3(3) . . ? B7 B3 Sn4 71.6(2) . . ? B5 B3 Sn4 103.9(3) . . ? C1 B3 H3 115(3) . . ? B8 B3 H3 117(3) . . ? B7 B3 H3 119(3) . . ? B5 B3 H3 134(3) . . ? Sn4 B3 H3 113(3) . . ? C1 B5 B11 136.6(4) . . ? C1 B5 B9 102.2(4) . . ? B11 B5 B9 56.8(3) . . ? C1 B5 B8 101.0(4) . . ? B11 B5 B8 56.1(3) . . ? B9 B5 B8 102.5(4) . . ? C1 B5 B2 48.4(3) . . ? B11 B5 B2 106.9(4) . . ? B9 B5 B2 55.3(3) . . ? B8 B5 B2 119.3(4) . . ? C1 B5 B3 47.6(3) . . ? B11 B5 B3 105.8(4) . . ? B9 B5 B3 119.1(4) . . ? B8 B5 B3 54.7(3) . . ? B2 B5 B3 85.7(3) . . ? C1 B5 H5 105(3) . . ? B11 B5 H5 118(3) . . ? B9 B5 H5 120(3) . . ? B8 B5 H5 123(3) . . ? B2 B5 H5 116(3) . . ? B3 B5 H5 119(3) . . ? C10 B6 B9 105.0(4) . . ? C10 B6 B12 59.1(3) . . ? B9 B6 B12 59.5(3) . . ? C10 B6 B2 117.6(4) . . ? B9 B6 B2 60.4(3) . . ? B12 B6 B2 114.5(4) . . ? C10 B6 Sn4 74.7(3) . . ? B9 B6 Sn4 123.0(3) . . ? B12 B6 Sn4 129.9(3) . . ? B2 B6 Sn4 69.7(2) . . ? C10 B6 H6 119.5 . . ? B9 B6 H6 123.9 . . ? B12 B6 H6 116.7 . . ? B2 B6 H6 116.7 . . ? Sn4 B6 H6 101.4 . . ? C10 B7 B8 105.1(4) . . ? C10 B7 B13 59.8(3) . . ? B8 B7 B13 59.1(3) . . ? C10 B7 B3 117.8(4) . . ? B8 B7 B3 61.1(3) . . ? B13 B7 B3 115.2(4) . . ? C10 B7 Sn4 72.2(3) . . ? B8 B7 Sn4 121.7(3) . . ? B13 B7 Sn4 127.8(3) . . ? B3 B7 Sn4 69.4(3) . . ? C10 B7 H7 119.8 . . ? B8 B7 H7 123.8 . . ? B13 B7 H7 116.7 . . ? B3 B7 H7 115.7 . . ? Sn4 B7 H7 103.8 . . ? B13 B8 B7 60.9(3) . . ? B13 B8 B11 62.1(4) . . ? B7 B8 B11 108.3(4) . . ? B13 B8 B3 117.4(4) . . ? B7 B8 B3 61.8(3) . . ? B11 B8 B3 117.6(4) . . ? B13 B8 B5 108.1(4) . . ? B7 B8 B5 104.9(4) . . ? B11 B8 B5 58.5(3) . . ? B3 B8 B5 65.5(3) . . ? B13 B8 H8 120(3) . . ? B7 B8 H8 128(3) . . ? B11 B8 H8 116(3) . . ? B3 B8 H8 114(3) . . ? B5 B8 H8 120(3) . . ? B12 B9 B6 60.3(3) . . ? B12 B9 B11 61.7(4) . . ? B6 B9 B11 107.5(4) . . ? B12 B9 B2 116.8(4) . . ? B6 B9 B2 62.2(3) . . ? B11 B9 B2 116.6(4) . . ? B12 B9 B5 107.4(4) . . ? B6 B9 B5 104.3(4) . . ? B11 B9 B5 58.5(3) . . ? B2 B9 B5 64.5(3) . . ? B12 B9 H9 119.1 . . ? B6 B9 H9 124.3 . . ? B11 B9 H9 119.9 . . ? B2 B9 H9 113.4 . . ? B5 B9 H9 124.1 . . ? C101 C10 B7 115.4(4) . . ? C101 C10 B6 116.1(4) . . ? B7 C10 B6 119.6(4) . . ? C101 C10 B12 116.9(4) . . ? B7 C10 B12 115.7(4) . . ? B6 C10 B12 62.9(3) . . ? C101 C10 B13 116.5(4) . . ? B7 C10 B13 62.7(3) . . ? B6 C10 B13 115.9(4) . . ? B12 C10 B13 62.2(3) . . ? C101 C10 Sn4 100.3(3) . . ? B7 C10 Sn4 72.6(3) . . ? B6 C10 Sn4 69.3(3) . . ? B12 C10 Sn4 128.4(3) . . ? B13 C10 Sn4 130.7(3) . . ? B8 B11 B9 116.2(4) . . ? B8 B11 B13 58.2(3) . . ? B9 B11 B13 108.2(4) . . ? B8 B11 B12 107.3(4) . . ? B9 B11 B12 58.4(3) . . ? B13 B11 B12 58.6(3) . . ? B8 B11 B5 65.4(3) . . ? B9 B11 B5 64.7(3) . . ? B13 B11 B5 110.5(4) . . ? B12 B11 B5 109.8(4) . . ? B8 B11 H11 118.5 . . ? B9 B11 H11 118.4 . . ? B13 B11 H11 123.4 . . ? B12 B11 H11 124.0 . . ? B5 B11 H11 117.3 . . ? C10 B12 B9 104.9(4) . . ? C10 B12 B6 58.1(3) . . ? B9 B12 B6 60.2(3) . . ? C10 B12 B13 59.3(3) . . ? B9 B12 B13 111.1(4) . . ? B6 B12 B13 109.4(4) . . ? C10 B12 B11 102.4(4) . . ? B9 B12 B11 59.9(3) . . ? B6 B12 B11 106.1(4) . . ? B13 B12 B11 60.5(4) . . ? C10 B12 H12 125.8 . . ? B9 B12 H12 121.1 . . ? B6 B12 H12 121.9 . . ? B13 B12 H12 119.3 . . ? B11 B12 H12 124.1 . . ? C10 B13 B8 103.9(4) . . ? C10 B13 B7 57.5(3) . . ? B8 B13 B7 60.0(3) . . ? C10 B13 B12 58.5(3) . . ? B8 B13 B12 110.5(4) . . ? B7 B13 B12 108.2(4) . . ? C10 B13 B11 102.1(4) . . ? B8 B13 B11 59.7(3) . . ? B7 B13 B11 105.8(4) . . ? B12 B13 B11 60.9(4) . . ? C10 B13 H13 126.5 . . ? B8 B13 H13 121.5 . . ? B7 B13 H13 122.5 . . ? B12 B13 H13 119.8 . . ? B11 B13 H13 123.8 . . ? C1 C11 H11A 109.5 . . ? C1 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C1 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C10 C101 H10A 109.5 . . ? C10 C101 H10B 109.5 . . ? H10A C101 H10B 109.5 . . ? C10 C101 H10C 109.5 . . ? H10A C101 H10C 109.5 . . ? H10B C101 H10C 109.5 . . ? C40 N41 C44 118.2(4) . . ? C40 N41 Sn4 120.3(3) . . ? C44 N41 Sn4 120.4(3) . . ? C49 N42 C45 118.2(4) . . ? C49 N42 Sn4 119.6(3) . . ? C45 N42 Sn4 120.4(3) . . ? N41 C40 C41 123.1(5) . . ? N41 C40 H40 118.4 . . ? C41 C40 H40 118.4 . . ? C40 C41 C42 119.3(5) . . ? C40 C41 H41 120.3 . . ? C42 C41 H41 120.3 . . ? C41 C42 C43 117.6(4) . . ? C41 C42 C50 121.8(4) . . ? C43 C42 C50 120.7(4) . . ? C44 C43 C42 120.1(5) . . ? C44 C43 H43 120.0 . . ? C42 C43 H43 120.0 . . ? N41 C44 C43 121.7(4) . . ? N41 C44 C45 115.7(4) . . ? C43 C44 C45 122.6(4) . . ? N42 C45 C46 121.4(4) . . ? N42 C45 C44 115.5(4) . . ? C46 C45 C44 123.1(4) . . ? C45 C46 C47 120.5(5) . . ? C45 C46 H46 119.7 . . ? C47 C46 H46 119.7 . . ? C48 C47 C46 117.6(5) . . ? C48 C47 C51 121.3(5) . . ? C46 C47 C51 121.2(5) . . ? C49 C48 C47 119.4(4) . . ? C49 C48 H48 120.3 . . ? C47 C48 H48 120.3 . . ? N42 C49 C48 122.9(5) . . ? N42 C49 H49 118.5 . . ? C48 C49 H49 118.5 . . ? C42 C50 H50A 109.5 . . ? C42 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C42 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C42 C50 H50D 109.5 . . ? H50A C50 H50D 141.1 . . ? H50B C50 H50D 56.3 . . ? H50C C50 H50D 56.3 . . ? C42 C50 H50E 109.5 . . ? H50A C50 H50E 56.3 . . ? H50B C50 H50E 141.1 . . ? H50C C50 H50E 56.3 . . ? H50D C50 H50E 109.5 . . ? C42 C50 H50F 109.5 . . ? H50A C50 H50F 56.3 . . ? H50B C50 H50F 56.3 . . ? H50C C50 H50F 141.1 . . ? H50D C50 H50F 109.5 . . ? H50E C50 H50F 109.5 . . ? C47 C51 H51A 109.5 . . ? C47 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C47 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C47 C51 H51D 109.5 . . ? H51A C51 H51D 141.1 . . ? H51B C51 H51D 56.3 . . ? H51C C51 H51D 56.3 . . ? C47 C51 H51E 109.5 . . ? H51A C51 H51E 56.3 . . ? H51B C51 H51E 141.1 . . ? H51C C51 H51E 56.3 . . ? H51D C51 H51E 109.5 . . ? C47 C51 H51F 109.5 . . ? H51A C51 H51F 56.3 . . ? H51B C51 H51F 56.3 . . ? H51C C51 H51F 141.1 . . ? H51D C51 H51F 109.5 . . ? H51E C51 H51F 109.5 . . ? Cl1S C1S Cl1T 156.6(11) . . ? Cl1S C1S Cl2S 115.3(5) . . ? Cl1T C1S Cl2S 46.9(9) . . ? Cl1S C1S H1S1 108.5 . . ? Cl1T C1S H1S1 93.3 . . ? Cl2S C1S H1S1 108.5 . . ? Cl1S C1S H1S2 108.5 . . ? Cl1T C1S H1S2 71.5 . . ? Cl2S C1S H1S2 108.5 . . ? H1S1 C1S H1S2 107.5 . . ? Cl1T Cl1T C1S 116(3) 3_656 . ? _diffrn_measured_fraction_theta_max 0.986 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.942 _refine_diff_density_min -1.722 _refine_diff_density_rms 0.136 # Attachment 'Compound_4.cif' data_x82438 _database_code_depnum_ccdc_archive 'CCDC 735145' _audit_update_record ; 2009-05-12 # Formatted by publCIF ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C14 H24 B10 N2 Sn' _chemical_formula_weight 447.14 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 Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.3645(12) _cell_length_b 11.2428(16) _cell_length_c 11.4229(17) _cell_angle_alpha 72.463(7) _cell_angle_beta 78.448(7) _cell_angle_gamma 77.438(7) _cell_volume 989.2(2) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9977 _cell_measurement_theta_min 2.521 _cell_measurement_theta_max 30.611 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.52 _exptl_crystal_size_mid 0.48 _exptl_crystal_size_min 0.30 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.501 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 444 _exptl_absorpt_coefficient_mu 1.292 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5530 _exptl_absorpt_correction_T_max 0.6978 _exptl_absorpt_process_details 'SADABS (Bruker,2008) ' _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_reflns_number 20528 _diffrn_reflns_av_R_equivalents 0.0323 _diffrn_reflns_av_sigmaI/netI 0.0406 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.52 _diffrn_reflns_theta_max 32.29 _reflns_number_total 5742 _reflns_number_gt 5023 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker, 2008)' _computing_cell_refinement 'SAINT (Bruker, 2008)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics APEX2 _computing_publication_material APEX2 _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^)+(0.0556P)^2^+1.3930P] 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 5742 _refine_ls_number_parameters 267 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0465 _refine_ls_R_factor_gt 0.0376 _refine_ls_wR_factor_ref 0.1044 _refine_ls_wR_factor_gt 0.1000 _refine_ls_goodness_of_fit_ref 1.000 _refine_ls_restrained_S_all 0.999 _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 Sn4 Sn 0.06463(2) 0.16043(2) 0.250778(19) 0.02482(8) Uani 1 1 d . G . C1 C -0.0290(3) 0.3650(3) 0.3425(3) 0.0240(6) Uani 1 1 d . . . B2 B 0.0558(4) 0.4155(4) 0.2095(3) 0.0272(7) Uani 1 1 d . G . H2 H -0.0346 0.4775 0.1470 0.035(10) Uiso 1 1 calc R . . B3 B 0.0557(4) 0.2722(3) 0.4474(3) 0.0242(7) Uani 1 1 d . G . H3 H -0.0328 0.2440 0.5344 0.029 Uiso 1 1 calc R . . B5 B 0.1248(4) 0.4404(3) 0.3590(3) 0.0209(6) Uani 1 1 d D G . H5 H 0.064(4) 0.525(2) 0.389(3) 0.025 Uiso 1 1 d D . . B6 B 0.2500(4) 0.3300(3) 0.1474(3) 0.0259(7) Uani 1 1 d . . . H6 H 0.2648 0.3389 0.0456 0.046(12) Uiso 1 1 calc R A 1 B7 B 0.2468(4) 0.1649(3) 0.4136(3) 0.0254(7) Uani 1 1 d . . . H7 H 0.2556 0.0686 0.4808 0.030 Uiso 1 1 calc R B 1 B8 B 0.2528(4) 0.2993(3) 0.4602(3) 0.0235(6) Uani 1 1 d . G . H8 H 0.2677 0.2945 0.5569 0.029(9) Uiso 1 1 calc R C 1 B9 B 0.2525(4) 0.4599(3) 0.2007(3) 0.0234(6) Uani 1 1 d . G . H9 H 0.2667 0.5553 0.1361 0.017(8) Uiso 1 1 calc R D 1 B10 B 0.3443(4) 0.1921(3) 0.2547(4) 0.0271(7) Uani 1 1 d . G . H10 H 0.4169 0.1097 0.2208 0.034(10) Uiso 1 1 calc R E 1 B11 B 0.3459(4) 0.4067(3) 0.3356(3) 0.0234(6) Uani 1 1 d . . . H11 H 0.4141 0.4716 0.3565 0.020(8) Uiso 1 1 calc R F 1 C12 C 0.4114(4) 0.3359(3) 0.2148(3) 0.0270(6) Uani 0.666(10) 1 d P G 1 B12 B 0.4114(4) 0.3359(3) 0.2148(3) 0.0270(6) Uani 0.334(10) 1 d P G 2 H12 H 0.5327 0.3490 0.1540 0.030 Uiso 0.334(10) 1 calc PR G 2 C120 C 0.5764(6) 0.3548(5) 0.1406(4) 0.0278(12) Uani 0.666(10) 1 d P G 1 H12A H 0.5709 0.3672 0.0527 0.042 Uiso 0.666(10) 1 calc PR G 1 H12B H 0.6590 0.2802 0.1691 0.042 Uiso 0.666(10) 1 calc PR G 1 H12C H 0.6080 0.4296 0.1512 0.042 Uiso 0.666(10) 1 calc PR G 1 B13 B 0.4151(4) 0.2418(4) 0.3621(4) 0.0330(8) Uani 0.666(10) 1 d P G 1 H13 H 0.5359 0.1938 0.3958 0.02(3) Uiso 0.666(10) 1 calc PR G 1 C13 C 0.4151(4) 0.2418(4) 0.3621(4) 0.0330(8) Uani 0.334(10) 1 d P G 2 C130 C 0.570(2) 0.1755(13) 0.3879(12) 0.036(3) Uani 0.334(10) 1 d P G 2 H13A H 0.6195 0.1294 0.3255 0.054 Uiso 0.334(10) 1 calc PR G 2 H13B H 0.5588 0.1154 0.4703 0.054 Uiso 0.334(10) 1 calc PR G 2 H13C H 0.6410 0.2349 0.3862 0.054 Uiso 0.334(10) 1 calc PR G 2 C11 C -0.2105(4) 0.4185(4) 0.3729(4) 0.0380(9) Uani 1 1 d . . . H11A H -0.2792 0.3634 0.3617 0.057 Uiso 1 1 calc R . . H11B H -0.2359 0.5035 0.3175 0.057 Uiso 1 1 calc R . . H11C H -0.2338 0.4229 0.4592 0.057 Uiso 1 1 calc R . . N41 N 0.2457(3) -0.0470(2) 0.2192(2) 0.0235(5) Uani 1 1 d . . . N42 N 0.1295(3) 0.1368(2) 0.0303(2) 0.0238(5) Uani 1 1 d . . . C43 C 0.0540(4) 0.2263(3) -0.0572(3) 0.0297(7) Uani 1 1 d . G . H43 H -0.0074 0.3010 -0.0373 0.036 Uiso 1 1 calc R . . C44 C 0.0611(4) 0.2152(3) -0.1758(3) 0.0293(7) Uani 1 1 d . . . H44 H 0.0069 0.2812 -0.2361 0.035 Uiso 1 1 calc R G . C45 C 0.1487(4) 0.1060(3) -0.2041(3) 0.0258(6) Uani 1 1 d . G . H45 H 0.1559 0.0957 -0.2846 0.031 Uiso 1 1 calc R . . C46 C 0.2265(4) 0.0110(3) -0.1133(3) 0.0245(6) Uani 1 1 d . . . H46 H 0.2857 -0.0657 -0.1303 0.029 Uiso 1 1 calc R G . C47 C 0.2157(3) 0.0307(3) 0.0031(3) 0.0193(5) Uani 1 1 d . G . C48 C 0.2952(3) -0.0657(3) 0.1054(3) 0.0192(5) Uani 1 1 d . G . C49 C 0.4142(4) -0.1671(3) 0.0853(3) 0.0245(6) Uani 1 1 d . . . H49 H 0.4505 -0.1763 0.0037 0.029 Uiso 1 1 calc R G . C50 C 0.4800(4) -0.2550(3) 0.1853(3) 0.0266(6) Uani 1 1 d . G . H50 H 0.5602 -0.3261 0.1734 0.032 Uiso 1 1 calc R . . C51 C 0.4270(4) -0.2378(3) 0.3028(3) 0.0267(6) Uani 1 1 d . . . H51 H 0.4696 -0.2968 0.3731 0.032 Uiso 1 1 calc R G . C52 C 0.3102(4) -0.1324(3) 0.3153(3) 0.0260(6) Uani 1 1 d . G . H52 H 0.2743 -0.1201 0.3958 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 Sn4 0.02274(11) 0.02512(13) 0.02953(12) -0.01442(8) 0.00177(8) -0.00524(8) C1 0.0168(12) 0.0252(16) 0.0360(16) -0.0190(12) -0.0032(11) -0.0012(11) B2 0.0276(16) 0.0254(19) 0.0318(18) -0.0129(14) -0.0104(14) 0.0016(13) B3 0.0189(14) 0.0263(18) 0.0309(17) -0.0138(13) 0.0016(12) -0.0076(12) B5 0.0178(13) 0.0232(17) 0.0232(15) -0.0084(12) -0.0042(11) -0.0025(12) B6 0.0286(16) 0.0218(18) 0.0282(17) -0.0124(13) 0.0011(13) -0.0031(13) B7 0.0226(15) 0.0213(17) 0.0299(17) -0.0071(13) 0.0013(12) -0.0034(12) B8 0.0223(15) 0.0219(17) 0.0259(16) -0.0053(12) -0.0056(12) -0.0030(12) B9 0.0261(15) 0.0177(16) 0.0254(16) -0.0059(12) -0.0020(12) -0.0031(12) B10 0.0218(15) 0.0191(17) 0.0381(19) -0.0103(13) 0.0049(13) -0.0037(12) B11 0.0190(14) 0.0188(17) 0.0322(17) -0.0069(13) -0.0041(12) -0.0023(12) C12 0.0201(13) 0.0228(17) 0.0390(17) -0.0111(13) -0.0022(12) -0.0035(12) B12 0.0201(13) 0.0228(17) 0.0390(17) -0.0111(13) -0.0022(12) -0.0035(12) C120 0.028(2) 0.027(3) 0.029(2) -0.0112(18) 0.0093(18) -0.0120(19) B13 0.0236(16) 0.0215(18) 0.049(2) -0.0113(15) 0.0065(14) -0.0019(13) C13 0.0236(16) 0.0215(18) 0.049(2) -0.0113(15) 0.0065(14) -0.0019(13) C130 0.027(5) 0.034(7) 0.049(8) -0.012(5) -0.023(4) 0.005(5) C11 0.0169(13) 0.047(2) 0.064(2) -0.0383(19) -0.0085(14) 0.0020(13) N41 0.0319(13) 0.0181(13) 0.0198(11) -0.0063(9) -0.0015(9) -0.0034(10) N42 0.0267(12) 0.0192(13) 0.0254(12) -0.0083(9) -0.0041(10) -0.0004(10) C43 0.0328(16) 0.0240(17) 0.0316(16) -0.0084(12) -0.0096(13) 0.0025(12) C44 0.0327(16) 0.0248(17) 0.0278(15) -0.0014(12) -0.0106(12) -0.0020(13) C45 0.0289(14) 0.0295(17) 0.0203(13) -0.0070(11) -0.0059(11) -0.0049(12) C46 0.0242(14) 0.0248(16) 0.0246(14) -0.0085(11) -0.0022(11) -0.0030(11) C47 0.0188(12) 0.0188(14) 0.0208(13) -0.0057(10) -0.0022(10) -0.0042(10) C48 0.0214(12) 0.0166(14) 0.0201(12) -0.0050(10) -0.0030(10) -0.0043(10) C49 0.0250(14) 0.0228(16) 0.0238(14) -0.0087(11) 0.0000(11) 0.0000(11) C50 0.0275(14) 0.0207(16) 0.0291(15) -0.0066(11) -0.0046(12) 0.0015(12) C51 0.0331(15) 0.0202(15) 0.0250(14) -0.0003(11) -0.0085(12) -0.0051(12) C52 0.0370(16) 0.0215(16) 0.0191(13) -0.0038(11) -0.0046(11) -0.0062(12) _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 2.453(3) . ? Sn4 N42 2.550(2) . ? Sn4 N41 2.572(3) . ? Sn4 B6 2.575(4) . ? Sn4 B7 2.647(4) . ? Sn4 C1 2.710(3) . ? Sn4 B2 2.750(4) . ? Sn4 B3 2.868(3) . ? C1 B3 1.514(5) . ? C1 C11 1.518(4) . ? C1 B2 1.536(5) . ? C1 B5 1.754(4) . ? B2 B9 1.795(5) . ? B2 B6 1.826(5) . ? B2 B5 2.019(5) . ? B2 H2 1.1200 . ? B3 B8 1.782(5) . ? B3 B7 1.832(5) . ? B3 B5 2.005(5) . ? B3 H3 1.1200 . ? B5 B11 1.787(4) . ? B5 B9 1.883(5) . ? B5 B8 1.911(5) . ? B5 H5 1.091(18) . ? B6 C12 1.705(5) . ? B6 B9 1.748(5) . ? B6 B10 1.799(5) . ? B6 H6 1.1200 . ? B7 B13 1.722(5) . ? B7 B8 1.761(5) . ? B7 B10 1.798(5) . ? B7 H7 1.1200 . ? B8 B13 1.721(5) . ? B8 B11 1.737(5) . ? B8 H8 1.1200 . ? B9 C12 1.697(5) . ? B9 B11 1.752(5) . ? B9 H9 1.1200 . ? B10 C12 1.728(5) . ? B10 B13 1.736(6) . ? B10 H10 1.1200 . ? B11 C12 1.734(5) . ? B11 B13 1.769(5) . ? B11 H11 1.1200 . ? C12 C120 1.490(5) . ? C12 B13 1.698(5) . ? C120 H12A 0.9800 . ? C120 H12B 0.9800 . ? C120 H12C 0.9800 . ? B13 H13 1.1200 . ? C130 H13A 0.9800 . ? C130 H13B 0.9800 . ? C130 H13C 0.9800 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? N41 C52 1.340(4) . ? N41 C48 1.348(4) . ? N42 C43 1.334(4) . ? N42 C47 1.341(4) . ? C43 C44 1.385(5) . ? C43 H43 0.9500 . ? C44 C45 1.379(5) . ? C44 H44 0.9500 . ? C45 C46 1.393(4) . ? C45 H45 0.9500 . ? C46 C47 1.395(4) . ? C46 H46 0.9500 . ? C47 C48 1.489(4) . ? C48 C49 1.385(4) . ? C49 C50 1.385(4) . ? C49 H49 0.9500 . ? C50 C51 1.385(4) . ? C50 H50 0.9500 . ? C51 C52 1.386(5) . ? C51 H51 0.9500 . ? C52 H52 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 B10 Sn4 N42 94.41(11) . . ? B10 Sn4 N41 77.17(10) . . ? N42 Sn4 N41 62.95(8) . . ? B10 Sn4 B6 41.86(12) . . ? N42 Sn4 B6 79.64(10) . . ? N41 Sn4 B6 104.69(10) . . ? B10 Sn4 B7 41.07(11) . . ? N42 Sn4 B7 134.21(9) . . ? N41 Sn4 B7 90.80(10) . . ? B6 Sn4 B7 71.36(11) . . ? B10 Sn4 C1 83.34(10) . . ? N42 Sn4 C1 132.63(9) . . ? N41 Sn4 C1 156.39(9) . . ? B6 Sn4 C1 67.42(10) . . ? B7 Sn4 C1 65.65(10) . . ? B10 Sn4 B2 72.31(11) . . ? N42 Sn4 B2 101.73(10) . . ? N41 Sn4 B2 144.63(9) . . ? B6 Sn4 B2 39.95(11) . . ? B7 Sn4 B2 77.83(11) . . ? C1 Sn4 B2 32.66(10) . . ? B10 Sn4 B3 70.77(11) . . ? N42 Sn4 B3 157.00(9) . . ? N41 Sn4 B3 126.93(9) . . ? B6 Sn4 B3 77.64(10) . . ? B7 Sn4 B3 38.54(10) . . ? C1 Sn4 B3 31.33(10) . . ? B2 Sn4 B3 57.62(11) . . ? B3 C1 C11 117.4(3) . . ? B3 C1 B2 125.4(3) . . ? C11 C1 B2 117.1(3) . . ? B3 C1 B5 75.3(2) . . ? C11 C1 B5 120.1(2) . . ? B2 C1 B5 75.4(2) . . ? B3 C1 Sn4 80.09(18) . . ? C11 C1 Sn4 121.2(2) . . ? B2 C1 Sn4 75.10(17) . . ? B5 C1 Sn4 118.61(17) . . ? C1 B2 B9 114.1(3) . . ? C1 B2 B6 121.4(3) . . ? B9 B2 B6 57.71(19) . . ? C1 B2 B5 57.21(18) . . ? B9 B2 B5 58.83(17) . . ? B6 B2 B5 100.1(2) . . ? C1 B2 Sn4 72.24(18) . . ? B9 B2 Sn4 114.69(19) . . ? B6 B2 Sn4 64.85(16) . . ? B5 B2 Sn4 107.47(18) . . ? C1 B2 H2 112.0 . . ? B9 B2 H2 120.0 . . ? B6 B2 H2 121.0 . . ? B5 B2 H2 130.3 . . ? Sn4 B2 H2 114.4 . . ? C1 B3 B8 115.9(3) . . ? C1 B3 B7 120.2(3) . . ? B8 B3 B7 58.30(19) . . ? C1 B3 B5 57.80(19) . . ? B8 B3 B5 60.28(17) . . ? B7 B3 B5 100.7(2) . . ? C1 B3 Sn4 68.58(16) . . ? B8 B3 Sn4 113.47(18) . . ? B7 B3 Sn4 64.19(15) . . ? B5 B3 Sn4 103.73(16) . . ? C1 B3 H3 112.6 . . ? B8 B3 H3 118.5 . . ? B7 B3 H3 120.8 . . ? B5 B3 H3 130.2 . . ? Sn4 B3 H3 117.9 . . ? C1 B5 B11 133.4(3) . . ? C1 B5 B9 100.5(2) . . ? B11 B5 B9 56.94(18) . . ? C1 B5 B8 99.4(2) . . ? B11 B5 B8 55.92(18) . . ? B9 B5 B8 103.0(2) . . ? C1 B5 B3 46.90(17) . . ? B11 B5 B3 104.4(2) . . ? B9 B5 B3 118.5(2) . . ? B8 B5 B3 54.06(17) . . ? C1 B5 B2 47.39(17) . . ? B11 B5 B2 105.3(2) . . ? B9 B5 B2 54.63(17) . . ? B8 B5 B2 117.7(2) . . ? B3 B5 B2 84.63(19) . . ? C1 B5 H5 108.2(18) . . ? B11 B5 H5 118.3(18) . . ? B9 B5 H5 118.8(18) . . ? B8 B5 H5 123.0(18) . . ? B3 B5 H5 120.7(18) . . ? B2 B5 H5 117.7(18) . . ? C12 B6 B9 58.9(2) . . ? C12 B6 B10 59.0(2) . . ? B9 B6 B10 106.6(3) . . ? C12 B6 B2 111.6(2) . . ? B9 B6 B2 60.25(19) . . ? B10 B6 B2 116.2(2) . . ? C12 B6 Sn4 120.6(2) . . ? B9 B6 Sn4 125.5(2) . . ? B10 B6 Sn4 65.45(15) . . ? B2 B6 Sn4 75.20(17) . . ? C12 B6 H6 121.0 . . ? B9 B6 H6 120.8 . . ? B10 B6 H6 122.4 . . ? B2 B6 H6 114.8 . . ? Sn4 B6 H6 105.0 . . ? B13 B7 B8 59.2(2) . . ? B13 B7 B10 59.0(2) . . ? B8 B7 B10 106.5(2) . . ? B13 B7 B3 112.0(3) . . ? B8 B7 B3 59.43(19) . . ? B10 B7 B3 117.3(3) . . ? B13 B7 Sn4 119.1(2) . . ? B8 B7 Sn4 125.1(2) . . ? B10 B7 Sn4 63.67(16) . . ? B3 B7 Sn4 77.27(16) . . ? B13 B7 H7 121.3 . . ? B8 B7 H7 121.1 . . ? B10 B7 H7 122.8 . . ? B3 B7 H7 113.5 . . ? Sn4 B7 H7 105.6 . . ? B13 B8 B11 61.5(2) . . ? B13 B8 B7 59.3(2) . . ? B11 B8 B7 108.9(2) . . ? B13 B8 B3 114.5(3) . . ? B11 B8 B3 117.0(2) . . ? B7 B8 B3 62.27(19) . . ? B13 B8 B5 106.8(2) . . ? B11 B8 B5 58.44(18) . . ? B7 B8 B5 107.2(2) . . ? B3 B8 B5 65.66(19) . . ? B13 B8 H8 121.0 . . ? B11 B8 H8 119.4 . . ? B7 B8 H8 122.9 . . ? B3 B8 H8 113.9 . . ? B5 B8 H8 122.8 . . ? C12 B9 B6 59.3(2) . . ? C12 B9 B11 60.4(2) . . ? B6 B9 B11 109.0(3) . . ? C12 B9 B2 113.5(2) . . ? B6 B9 B2 62.0(2) . . ? B11 B9 B2 117.4(2) . . ? C12 B9 B5 106.1(2) . . ? B6 B9 B5 108.6(2) . . ? B11 B9 B5 58.77(18) . . ? B2 B9 B5 66.54(19) . . ? C12 B9 H9 122.2 . . ? B6 B9 H9 122.3 . . ? B11 B9 H9 119.5 . . ? B2 B9 H9 113.9 . . ? B5 B9 H9 122.0 . . ? C12 B10 B13 58.7(2) . . ? C12 B10 B7 106.8(3) . . ? B13 B10 B7 58.3(2) . . ? C12 B10 B6 57.8(2) . . ? B13 B10 B6 108.2(3) . . ? B7 B10 B6 115.7(2) . . ? C12 B10 Sn4 126.1(2) . . ? B13 B10 Sn4 129.1(2) . . ? B7 B10 Sn4 75.26(16) . . ? B6 B10 Sn4 72.69(17) . . ? C12 B10 H10 122.6 . . ? B13 B10 H10 120.4 . . ? B7 B10 H10 119.0 . . ? B6 B10 H10 119.9 . . ? Sn4 B10 H10 98.7 . . ? C12 B11 B8 107.5(2) . . ? C12 B11 B9 58.2(2) . . ? B8 B11 B9 116.7(2) . . ? C12 B11 B13 58.0(2) . . ? B8 B11 B13 58.8(2) . . ? B9 B11 B13 107.8(3) . . ? C12 B11 B5 108.8(2) . . ? B8 B11 B5 65.64(19) . . ? B9 B11 B5 64.29(19) . . ? B13 B11 B5 110.2(2) . . ? C12 B11 H11 124.5 . . ? B8 B11 H11 117.8 . . ? B9 B11 H11 118.5 . . ? B13 B11 H11 123.5 . . ? B5 B11 H11 117.8 . . ? C120 C12 B9 119.1(3) . . ? C120 C12 B13 115.4(3) . . ? B9 C12 B13 113.8(3) . . ? C120 C12 B6 121.4(3) . . ? B9 C12 B6 61.8(2) . . ? B13 C12 B6 114.6(3) . . ? C120 C12 B10 121.7(3) . . ? B9 C12 B10 112.4(2) . . ? B13 C12 B10 60.9(2) . . ? B6 C12 B10 63.2(2) . . ? C120 C12 B11 117.3(3) . . ? B9 C12 B11 61.40(19) . . ? B13 C12 B11 62.0(2) . . ? B6 C12 B11 111.9(2) . . ? B10 C12 B11 110.0(2) . . ? C12 B13 B8 109.9(3) . . ? C12 B13 B7 111.7(3) . . ? B8 B13 B7 61.5(2) . . ? C12 B13 B10 60.4(2) . . ? B8 B13 B10 111.2(3) . . ? B7 B13 B10 62.7(2) . . ? C12 B13 B11 60.0(2) . . ? B8 B13 B11 59.7(2) . . ? B7 B13 B11 109.2(3) . . ? B10 B13 B11 108.0(3) . . ? C12 B13 H13 120.3 . . ? B8 B13 H13 120.3 . . ? B7 B13 H13 119.2 . . ? B10 B13 H13 120.4 . . ? B11 B13 H13 122.6 . . ? H13A C130 H13B 109.5 . . ? H13A C130 H13C 109.5 . . ? H13B C130 H13C 109.5 . . ? C1 C11 H11A 109.5 . . ? C1 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C1 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C52 N41 C48 118.3(3) . . ? C52 N41 Sn4 119.5(2) . . ? C48 N41 Sn4 121.63(19) . . ? C43 N42 C47 118.9(3) . . ? C43 N42 Sn4 117.8(2) . . ? C47 N42 Sn4 122.57(19) . . ? N42 C43 C44 123.0(3) . . ? N42 C43 H43 118.5 . . ? C44 C43 H43 118.5 . . ? C45 C44 C43 118.4(3) . . ? C45 C44 H44 120.8 . . ? C43 C44 H44 120.8 . . ? C44 C45 C46 119.3(3) . . ? C44 C45 H45 120.4 . . ? C46 C45 H45 120.4 . . ? C45 C46 C47 118.6(3) . . ? C45 C46 H46 120.7 . . ? C47 C46 H46 120.7 . . ? N42 C47 C46 121.8(3) . . ? N42 C47 C48 116.0(2) . . ? C46 C47 C48 122.2(3) . . ? N41 C48 C49 121.8(3) . . ? N41 C48 C47 115.7(3) . . ? C49 C48 C47 122.4(3) . . ? C48 C49 C50 119.4(3) . . ? C48 C49 H49 120.3 . . ? C50 C49 H49 120.3 . . ? C51 C50 C49 119.0(3) . . ? C51 C50 H50 120.5 . . ? C49 C50 H50 120.5 . . ? C50 C51 C52 118.3(3) . . ? C50 C51 H51 120.8 . . ? C52 C51 H51 120.8 . . ? N41 C52 C51 123.1(3) . . ? N41 C52 H52 118.5 . . ? C51 C52 H52 118.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag B10 Sn4 C1 B3 -63.51(18) . . . . ? N42 Sn4 C1 B3 -153.38(16) . . . . ? N41 Sn4 C1 B3 -29.1(3) . . . . ? B6 Sn4 C1 B3 -103.73(19) . . . . ? B7 Sn4 C1 B3 -24.79(16) . . . . ? B2 Sn4 C1 B3 -130.9(3) . . . . ? B10 Sn4 C1 C11 -179.6(3) . . . . ? N42 Sn4 C1 C11 90.5(3) . . . . ? N41 Sn4 C1 C11 -145.3(3) . . . . ? B6 Sn4 C1 C11 140.2(3) . . . . ? B7 Sn4 C1 C11 -140.9(3) . . . . ? B2 Sn4 C1 C11 113.0(3) . . . . ? B3 Sn4 C1 C11 -116.1(3) . . . . ? B10 Sn4 C1 B2 67.37(18) . . . . ? N42 Sn4 C1 B2 -22.5(2) . . . . ? N41 Sn4 C1 B2 101.7(3) . . . . ? B6 Sn4 C1 B2 27.15(18) . . . . ? B7 Sn4 C1 B2 106.09(19) . . . . ? B3 Sn4 C1 B2 130.9(3) . . . . ? B10 Sn4 C1 B5 3.6(2) . . . . ? N42 Sn4 C1 B5 -86.3(2) . . . . ? N41 Sn4 C1 B5 38.0(4) . . . . ? B6 Sn4 C1 B5 -36.6(2) . . . . ? B7 Sn4 C1 B5 42.3(2) . . . . ? B2 Sn4 C1 B5 -63.8(2) . . . . ? B3 Sn4 C1 B5 67.1(2) . . . . ? B3 C1 B2 B9 -43.7(4) . . . . ? C11 C1 B2 B9 132.5(3) . . . . ? B5 C1 B2 B9 15.8(3) . . . . ? Sn4 C1 B2 B9 -109.7(2) . . . . ? B3 C1 B2 B6 21.9(5) . . . . ? C11 C1 B2 B6 -161.9(3) . . . . ? B5 C1 B2 B6 81.4(3) . . . . ? Sn4 C1 B2 B6 -44.1(2) . . . . ? B3 C1 B2 B5 -59.6(3) . . . . ? C11 C1 B2 B5 116.7(3) . . . . ? Sn4 C1 B2 B5 -125.54(16) . . . . ? B3 C1 B2 Sn4 66.0(3) . . . . ? C11 C1 B2 Sn4 -117.8(3) . . . . ? B5 C1 B2 Sn4 125.54(16) . . . . ? B10 Sn4 B2 C1 -105.78(19) . . . . ? N42 Sn4 B2 C1 163.29(16) . . . . ? N41 Sn4 B2 C1 -137.37(17) . . . . ? B6 Sn4 B2 C1 -139.0(3) . . . . ? B7 Sn4 B2 C1 -63.57(17) . . . . ? B3 Sn4 B2 C1 -27.74(15) . . . . ? B10 Sn4 B2 B9 3.1(2) . . . . ? N42 Sn4 B2 B9 -87.8(2) . . . . ? N41 Sn4 B2 B9 -28.5(3) . . . . ? B6 Sn4 B2 B9 -30.1(2) . . . . ? B7 Sn4 B2 B9 45.3(2) . . . . ? C1 Sn4 B2 B9 108.9(3) . . . . ? B3 Sn4 B2 B9 81.2(2) . . . . ? B10 Sn4 B2 B6 33.21(17) . . . . ? N42 Sn4 B2 B6 -57.72(17) . . . . ? N41 Sn4 B2 B6 1.6(2) . . . . ? B7 Sn4 B2 B6 75.42(17) . . . . ? C1 Sn4 B2 B6 139.0(3) . . . . ? B3 Sn4 B2 B6 111.25(19) . . . . ? B10 Sn4 B2 B5 -59.97(18) . . . . ? N42 Sn4 B2 B5 -150.90(16) . . . . ? N41 Sn4 B2 B5 -91.6(2) . . . . ? B6 Sn4 B2 B5 -93.2(2) . . . . ? B7 Sn4 B2 B5 -17.76(17) . . . . ? C1 Sn4 B2 B5 45.81(18) . . . . ? B3 Sn4 B2 B5 18.07(15) . . . . ? C11 C1 B3 B8 -133.3(3) . . . . ? B2 C1 B3 B8 42.9(4) . . . . ? B5 C1 B3 B8 -16.7(3) . . . . ? Sn4 C1 B3 B8 106.6(2) . . . . ? C11 C1 B3 B7 159.8(3) . . . . ? B2 C1 B3 B7 -23.9(4) . . . . ? B5 C1 B3 B7 -83.6(3) . . . . ? Sn4 C1 B3 B7 39.7(2) . . . . ? C11 C1 B3 B5 -116.6(3) . . . . ? B2 C1 B3 B5 59.6(3) . . . . ? Sn4 C1 B3 B5 123.26(16) . . . . ? C11 C1 B3 Sn4 120.1(3) . . . . ? B2 C1 B3 Sn4 -63.6(3) . . . . ? B5 C1 B3 Sn4 -123.26(16) . . . . ? B10 Sn4 B3 C1 109.69(19) . . . . ? N42 Sn4 B3 C1 57.5(3) . . . . ? N41 Sn4 B3 C1 165.88(15) . . . . ? B6 Sn4 B3 C1 66.67(18) . . . . ? B7 Sn4 B3 C1 142.2(2) . . . . ? B2 Sn4 B3 C1 28.89(17) . . . . ? B10 Sn4 B3 B8 -0.3(2) . . . . ? N42 Sn4 B3 B8 -52.5(4) . . . . ? N41 Sn4 B3 B8 55.9(2) . . . . ? B6 Sn4 B3 B8 -43.3(2) . . . . ? B7 Sn4 B3 B8 32.2(2) . . . . ? C1 Sn4 B3 B8 -110.0(3) . . . . ? B2 Sn4 B3 B8 -81.1(2) . . . . ? B10 Sn4 B3 B7 -32.49(17) . . . . ? N42 Sn4 B3 B7 -84.6(3) . . . . ? N41 Sn4 B3 B7 23.70(19) . . . . ? B6 Sn4 B3 B7 -75.51(17) . . . . ? C1 Sn4 B3 B7 -142.2(2) . . . . ? B2 Sn4 B3 B7 -113.29(18) . . . . ? B10 Sn4 B3 B5 62.94(17) . . . . ? N42 Sn4 B3 B5 10.8(3) . . . . ? N41 Sn4 B3 B5 119.13(16) . . . . ? B6 Sn4 B3 B5 19.92(16) . . . . ? B7 Sn4 B3 B5 95.4(2) . . . . ? C1 Sn4 B3 B5 -46.76(18) . . . . ? B2 Sn4 B3 B5 -17.87(15) . . . . ? B3 C1 B5 B11 65.4(4) . . . . ? C11 C1 B5 B11 178.9(3) . . . . ? B2 C1 B5 B11 -67.9(4) . . . . ? Sn4 C1 B5 B11 -4.3(4) . . . . ? B3 C1 B5 B9 119.4(2) . . . . ? C11 C1 B5 B9 -127.2(3) . . . . ? B2 C1 B5 B9 -14.0(2) . . . . ? Sn4 C1 B5 B9 49.6(3) . . . . ? B3 C1 B5 B8 14.1(2) . . . . ? C11 C1 B5 B8 127.6(3) . . . . ? B2 C1 B5 B8 -119.2(2) . . . . ? Sn4 C1 B5 B8 -55.6(2) . . . . ? C11 C1 B5 B3 113.4(4) . . . . ? B2 C1 B5 B3 -133.4(3) . . . . ? Sn4 C1 B5 B3 -69.8(2) . . . . ? B3 C1 B5 B2 133.4(3) . . . . ? C11 C1 B5 B2 -113.2(4) . . . . ? Sn4 C1 B5 B2 63.6(2) . . . . ? B8 B3 B5 C1 162.7(3) . . . . ? B7 B3 B5 C1 119.1(3) . . . . ? Sn4 B3 B5 C1 53.26(17) . . . . ? C1 B3 B5 B11 -137.0(3) . . . . ? B8 B3 B5 B11 25.7(2) . . . . ? B7 B3 B5 B11 -17.9(3) . . . . ? Sn4 B3 B5 B11 -83.7(2) . . . . ? C1 B3 B5 B9 -77.1(3) . . . . ? B8 B3 B5 B9 85.6(3) . . . . ? B7 B3 B5 B9 42.0(3) . . . . ? Sn4 B3 B5 B9 -23.8(3) . . . . ? C1 B3 B5 B8 -162.7(3) . . . . ? B7 B3 B5 B8 -43.6(2) . . . . ? Sn4 B3 B5 B8 -109.43(19) . . . . ? C1 B3 B5 B2 -32.51(19) . . . . ? B8 B3 B5 B2 130.2(2) . . . . ? B7 B3 B5 B2 86.6(2) . . . . ? Sn4 B3 B5 B2 20.76(17) . . . . ? B9 B2 B5 C1 -163.1(3) . . . . ? B6 B2 B5 C1 -121.0(3) . . . . ? Sn4 B2 B5 C1 -54.33(19) . . . . ? C1 B2 B5 B11 135.7(3) . . . . ? B9 B2 B5 B11 -27.3(2) . . . . ? B6 B2 B5 B11 14.8(3) . . . . ? Sn4 B2 B5 B11 81.4(2) . . . . ? C1 B2 B5 B9 163.1(3) . . . . ? B6 B2 B5 B9 42.1(2) . . . . ? Sn4 B2 B5 B9 108.7(2) . . . . ? C1 B2 B5 B8 76.6(3) . . . . ? B9 B2 B5 B8 -86.5(3) . . . . ? B6 B2 B5 B8 -44.4(3) . . . . ? Sn4 B2 B5 B8 22.2(3) . . . . ? C1 B2 B5 B3 32.22(19) . . . . ? B9 B2 B5 B3 -130.9(2) . . . . ? B6 B2 B5 B3 -88.8(2) . . . . ? Sn4 B2 B5 B3 -22.11(18) . . . . ? C1 B2 B6 C12 -70.4(4) . . . . ? B9 B2 B6 C12 29.9(2) . . . . ? B5 B2 B6 C12 -12.8(3) . . . . ? Sn4 B2 B6 C12 -117.5(2) . . . . ? C1 B2 B6 B9 -100.3(3) . . . . ? B5 B2 B6 B9 -42.7(2) . . . . ? Sn4 B2 B6 B9 -147.4(2) . . . . ? C1 B2 B6 B10 -5.4(4) . . . . ? B9 B2 B6 B10 94.9(3) . . . . ? B5 B2 B6 B10 52.2(3) . . . . ? Sn4 B2 B6 B10 -52.5(2) . . . . ? C1 B2 B6 Sn4 47.1(3) . . . . ? B9 B2 B6 Sn4 147.4(2) . . . . ? B5 B2 B6 Sn4 104.67(18) . . . . ? B10 Sn4 B6 C12 -22.0(2) . . . . ? N42 Sn4 B6 C12 -130.7(2) . . . . ? N41 Sn4 B6 C12 -72.4(2) . . . . ? B7 Sn4 B6 C12 13.4(2) . . . . ? C1 Sn4 B6 C12 84.0(2) . . . . ? B2 Sn4 B6 C12 106.6(3) . . . . ? B3 Sn4 B6 C12 52.9(2) . . . . ? B10 Sn4 B6 B9 -93.5(3) . . . . ? N42 Sn4 B6 B9 157.8(3) . . . . ? N41 Sn4 B6 B9 -144.0(2) . . . . ? B7 Sn4 B6 B9 -58.2(3) . . . . ? C1 Sn4 B6 B9 12.5(2) . . . . ? B2 Sn4 B6 B9 35.1(2) . . . . ? B3 Sn4 B6 B9 -18.6(3) . . . . ? N42 Sn4 B6 B10 -108.74(17) . . . . ? N41 Sn4 B6 B10 -50.46(17) . . . . ? B7 Sn4 B6 B10 35.34(16) . . . . ? C1 Sn4 B6 B10 106.01(18) . . . . ? B2 Sn4 B6 B10 128.6(2) . . . . ? B3 Sn4 B6 B10 74.88(17) . . . . ? B10 Sn4 B6 B2 -128.6(2) . . . . ? N42 Sn4 B6 B2 122.70(17) . . . . ? N41 Sn4 B6 B2 -179.03(15) . . . . ? B7 Sn4 B6 B2 -93.22(17) . . . . ? C1 Sn4 B6 B2 -22.55(15) . . . . ? B3 Sn4 B6 B2 -53.69(16) . . . . ? C1 B3 B7 B13 75.2(4) . . . . ? B8 B3 B7 B13 -28.4(3) . . . . ? B5 B3 B7 B13 16.3(3) . . . . ? Sn4 B3 B7 B13 116.5(3) . . . . ? C1 B3 B7 B8 103.6(3) . . . . ? B5 B3 B7 B8 44.8(2) . . . . ? Sn4 B3 B7 B8 144.9(2) . . . . ? C1 B3 B7 B10 9.8(4) . . . . ? B8 B3 B7 B10 -93.8(3) . . . . ? B5 B3 B7 B10 -49.1(3) . . . . ? Sn4 B3 B7 B10 51.1(2) . . . . ? C1 B3 B7 Sn4 -41.3(2) . . . . ? B8 B3 B7 Sn4 -144.9(2) . . . . ? B5 B3 B7 Sn4 -100.19(17) . . . . ? B10 Sn4 B7 B13 21.2(2) . . . . ? N42 Sn4 B7 B13 38.9(3) . . . . ? N41 Sn4 B7 B13 90.5(2) . . . . ? B6 Sn4 B7 B13 -14.8(2) . . . . ? C1 Sn4 B7 B13 -87.8(2) . . . . ? B2 Sn4 B7 B13 -55.8(2) . . . . ? B3 Sn4 B7 B13 -108.3(3) . . . . ? B10 Sn4 B7 B8 92.3(3) . . . . ? N42 Sn4 B7 B8 109.9(2) . . . . ? N41 Sn4 B7 B8 161.5(2) . . . . ? B6 Sn4 B7 B8 56.3(2) . . . . ? C1 Sn4 B7 B8 -16.7(2) . . . . ? B2 Sn4 B7 B8 15.3(2) . . . . ? B3 Sn4 B7 B8 -37.2(2) . . . . ? N42 Sn4 B7 B10 17.7(2) . . . . ? N41 Sn4 B7 B10 69.27(17) . . . . ? B6 Sn4 B7 B10 -35.98(17) . . . . ? C1 Sn4 B7 B10 -108.99(18) . . . . ? B2 Sn4 B7 B10 -76.96(17) . . . . ? B3 Sn4 B7 B10 -129.5(2) . . . . ? B10 Sn4 B7 B3 129.5(2) . . . . ? N42 Sn4 B7 B3 147.13(15) . . . . ? N41 Sn4 B7 B3 -161.26(16) . . . . ? B6 Sn4 B7 B3 93.50(17) . . . . ? C1 Sn4 B7 B3 20.48(15) . . . . ? B2 Sn4 B7 B3 52.52(16) . . . . ? B10 B7 B8 B13 -36.8(2) . . . . ? B3 B7 B8 B13 -149.1(3) . . . . ? Sn4 B7 B8 B13 -105.8(3) . . . . ? B13 B7 B8 B11 37.9(3) . . . . ? B10 B7 B8 B11 1.1(3) . . . . ? B3 B7 B8 B11 -111.2(3) . . . . ? Sn4 B7 B8 B11 -68.0(3) . . . . ? B13 B7 B8 B3 149.1(3) . . . . ? B10 B7 B8 B3 112.3(3) . . . . ? Sn4 B7 B8 B3 43.2(2) . . . . ? B13 B7 B8 B5 99.6(3) . . . . ? B10 B7 B8 B5 62.9(3) . . . . ? B3 B7 B8 B5 -49.5(2) . . . . ? Sn4 B7 B8 B5 -6.2(3) . . . . ? C1 B3 B8 B13 -81.9(3) . . . . ? B7 B3 B8 B13 29.1(3) . . . . ? B5 B3 B8 B13 -98.1(3) . . . . ? Sn4 B3 B8 B13 -5.3(3) . . . . ? C1 B3 B8 B11 -12.7(4) . . . . ? B7 B3 B8 B11 98.2(3) . . . . ? B5 B3 B8 B11 -29.0(2) . . . . ? Sn4 B3 B8 B11 63.9(3) . . . . ? C1 B3 B8 B7 -110.9(3) . . . . ? B5 B3 B8 B7 -127.2(2) . . . . ? Sn4 B3 B8 B7 -34.31(19) . . . . ? C1 B3 B8 B5 16.3(2) . . . . ? B7 B3 B8 B5 127.2(2) . . . . ? Sn4 B3 B8 B5 92.9(2) . . . . ? C1 B5 B8 B13 97.1(3) . . . . ? B11 B5 B8 B13 -39.7(2) . . . . ? B9 B5 B8 B13 -6.1(3) . . . . ? B3 B5 B8 B13 109.8(3) . . . . ? B2 B5 B8 B13 50.6(3) . . . . ? C1 B5 B8 B11 136.8(3) . . . . ? B9 B5 B8 B11 33.6(2) . . . . ? B3 B5 B8 B11 149.5(3) . . . . ? B2 B5 B8 B11 90.3(3) . . . . ? C1 B5 B8 B7 34.9(3) . . . . ? B11 B5 B8 B7 -102.0(3) . . . . ? B9 B5 B8 B7 -68.3(3) . . . . ? B3 B5 B8 B7 47.6(2) . . . . ? B2 B5 B8 B7 -11.7(3) . . . . ? C1 B5 B8 B3 -12.7(2) . . . . ? B11 B5 B8 B3 -149.5(3) . . . . ? B9 B5 B8 B3 -115.9(2) . . . . ? B2 B5 B8 B3 -59.2(2) . . . . ? B10 B6 B9 C12 36.0(2) . . . . ? B2 B6 B9 C12 147.2(3) . . . . ? Sn4 B6 B9 C12 107.4(3) . . . . ? C12 B6 B9 B11 -35.6(2) . . . . ? B10 B6 B9 B11 0.4(3) . . . . ? B2 B6 B9 B11 111.5(3) . . . . ? Sn4 B6 B9 B11 71.8(3) . . . . ? C12 B6 B9 B2 -147.2(3) . . . . ? B10 B6 B9 B2 -111.1(3) . . . . ? Sn4 B6 B9 B2 -39.8(2) . . . . ? C12 B6 B9 B5 -98.1(3) . . . . ? B10 B6 B9 B5 -62.0(3) . . . . ? B2 B6 B9 B5 49.1(2) . . . . ? Sn4 B6 B9 B5 9.3(3) . . . . ? C1 B2 B9 C12 82.6(3) . . . . ? B6 B2 B9 C12 -30.6(3) . . . . ? B5 B2 B9 C12 98.1(3) . . . . ? Sn4 B2 B9 C12 1.9(3) . . . . ? C1 B2 B9 B6 113.1(3) . . . . ? B5 B2 B9 B6 128.7(2) . . . . ? Sn4 B2 B9 B6 32.5(2) . . . . ? C1 B2 B9 B11 15.0(4) . . . . ? B6 B2 B9 B11 -98.1(3) . . . . ? B5 B2 B9 B11 30.6(2) . . . . ? Sn4 B2 B9 B11 -65.6(3) . . . . ? C1 B2 B9 B5 -15.5(3) . . . . ? B6 B2 B9 B5 -128.7(2) . . . . ? Sn4 B2 B9 B5 -96.2(2) . . . . ? C1 B5 B9 C12 -96.5(3) . . . . ? B11 B5 B9 C12 39.0(2) . . . . ? B8 B5 B9 C12 5.8(3) . . . . ? B3 B5 B9 C12 -50.1(3) . . . . ? B2 B5 B9 C12 -109.1(3) . . . . ? C1 B5 B9 B6 -34.1(3) . . . . ? B11 B5 B9 B6 101.4(3) . . . . ? B8 B5 B9 B6 68.2(3) . . . . ? B3 B5 B9 B6 12.3(3) . . . . ? B2 B5 B9 B6 -46.7(2) . . . . ? C1 B5 B9 B11 -135.5(3) . . . . ? B8 B5 B9 B11 -33.2(2) . . . . ? B3 B5 B9 B11 -89.1(3) . . . . ? B2 B5 B9 B11 -148.1(3) . . . . ? C1 B5 B9 B2 12.6(2) . . . . ? B11 B5 B9 B2 148.1(3) . . . . ? B8 B5 B9 B2 114.9(2) . . . . ? B3 B5 B9 B2 59.0(2) . . . . ? B13 B7 B10 C12 -34.5(2) . . . . ? B8 B7 B10 C12 2.4(3) . . . . ? B3 B7 B10 C12 66.0(3) . . . . ? Sn4 B7 B10 C12 123.9(2) . . . . ? B8 B7 B10 B13 36.8(2) . . . . ? B3 B7 B10 B13 100.5(3) . . . . ? Sn4 B7 B10 B13 158.4(2) . . . . ? B13 B7 B10 B6 -96.3(3) . . . . ? B8 B7 B10 B6 -59.4(3) . . . . ? B3 B7 B10 B6 4.2(4) . . . . ? Sn4 B7 B10 B6 62.1(2) . . . . ? B13 B7 B10 Sn4 -158.4(2) . . . . ? B8 B7 B10 Sn4 -121.5(2) . . . . ? B3 B7 B10 Sn4 -57.9(2) . . . . ? B9 B6 B10 C12 -36.0(2) . . . . ? B2 B6 B10 C12 -100.5(3) . . . . ? Sn4 B6 B10 C12 -157.9(2) . . . . ? C12 B6 B10 B13 31.5(2) . . . . ? B9 B6 B10 B13 -4.4(3) . . . . ? B2 B6 B10 B13 -69.0(3) . . . . ? Sn4 B6 B10 B13 -126.4(2) . . . . ? C12 B6 B10 B7 94.4(3) . . . . ? B9 B6 B10 B7 58.4(3) . . . . ? B2 B6 B10 B7 -6.1(4) . . . . ? Sn4 B6 B10 B7 -63.5(2) . . . . ? C12 B6 B10 Sn4 157.9(2) . . . . ? B9 B6 B10 Sn4 122.0(2) . . . . ? B2 B6 B10 Sn4 57.4(2) . . . . ? N42 Sn4 B10 C12 92.3(3) . . . . ? N41 Sn4 B10 C12 153.3(3) . . . . ? B6 Sn4 B10 C12 23.2(2) . . . . ? B7 Sn4 B10 C12 -100.3(3) . . . . ? C1 Sn4 B10 C12 -40.1(3) . . . . ? B2 Sn4 B10 C12 -8.6(3) . . . . ? B3 Sn4 B10 C12 -69.7(3) . . . . ? N42 Sn4 B10 B13 168.7(3) . . . . ? N41 Sn4 B10 B13 -130.3(3) . . . . ? B6 Sn4 B10 B13 99.6(3) . . . . ? B7 Sn4 B10 B13 -23.8(3) . . . . ? C1 Sn4 B10 B13 36.3(3) . . . . ? B2 Sn4 B10 B13 67.8(3) . . . . ? B3 Sn4 B10 B13 6.8(3) . . . . ? N42 Sn4 B10 B7 -167.41(16) . . . . ? N41 Sn4 B10 B7 -106.45(17) . . . . ? B6 Sn4 B10 B7 123.5(2) . . . . ? C1 Sn4 B10 B7 60.15(17) . . . . ? B2 Sn4 B10 B7 91.67(17) . . . . ? B3 Sn4 B10 B7 30.62(16) . . . . ? N42 Sn4 B10 B6 69.12(16) . . . . ? N41 Sn4 B10 B6 130.08(17) . . . . ? B7 Sn4 B10 B6 -123.5(2) . . . . ? C1 Sn4 B10 B6 -63.32(16) . . . . ? B2 Sn4 B10 B6 -31.80(16) . . . . ? B3 Sn4 B10 B6 -92.85(17) . . . . ? B13 B8 B11 C12 32.7(2) . . . . ? B7 B8 B11 C12 -4.2(3) . . . . ? B3 B8 B11 C12 -72.0(3) . . . . ? B5 B8 B11 C12 -103.2(2) . . . . ? B13 B8 B11 B9 95.4(3) . . . . ? B7 B8 B11 B9 58.5(3) . . . . ? B3 B8 B11 B9 -9.3(4) . . . . ? B5 B8 B11 B9 -40.5(2) . . . . ? B7 B8 B11 B13 -36.9(2) . . . . ? B3 B8 B11 B13 -104.7(3) . . . . ? B5 B8 B11 B13 -135.9(3) . . . . ? B13 B8 B11 B5 135.9(3) . . . . ? B7 B8 B11 B5 99.0(2) . . . . ? B3 B8 B11 B5 31.2(3) . . . . ? B6 B9 B11 C12 35.2(2) . . . . ? B2 B9 B11 C12 102.8(3) . . . . ? B5 B9 B11 C12 135.9(2) . . . . ? C12 B9 B11 B8 -94.9(3) . . . . ? B6 B9 B11 B8 -59.7(3) . . . . ? B2 B9 B11 B8 8.0(4) . . . . ? B5 B9 B11 B8 41.0(3) . . . . ? C12 B9 B11 B13 -31.5(2) . . . . ? B6 B9 B11 B13 3.7(3) . . . . ? B2 B9 B11 B13 71.3(3) . . . . ? B5 B9 B11 B13 104.4(3) . . . . ? C12 B9 B11 B5 -135.9(2) . . . . ? B6 B9 B11 B5 -100.7(3) . . . . ? B2 B9 B11 B5 -33.1(3) . . . . ? C1 B5 B11 C12 32.9(4) . . . . ? B9 B5 B11 C12 -38.7(2) . . . . ? B8 B5 B11 C12 101.2(3) . . . . ? B3 B5 B11 C12 76.2(3) . . . . ? B2 B5 B11 C12 -12.1(3) . . . . ? C1 B5 B11 B8 -68.4(3) . . . . ? B9 B5 B11 B8 -139.9(2) . . . . ? B3 B5 B11 B8 -25.1(2) . . . . ? B2 B5 B11 B8 -113.4(2) . . . . ? C1 B5 B11 B9 71.5(3) . . . . ? B8 B5 B11 B9 139.9(2) . . . . ? B3 B5 B11 B9 114.8(2) . . . . ? B2 B5 B11 B9 26.5(2) . . . . ? C1 B5 B11 B13 -29.0(4) . . . . ? B9 B5 B11 B13 -100.6(3) . . . . ? B8 B5 B11 B13 39.4(2) . . . . ? B3 B5 B11 B13 14.3(3) . . . . ? B2 B5 B11 B13 -74.0(3) . . . . ? B6 B9 C12 C120 112.2(4) . . . . ? B11 B9 C12 C120 -107.1(4) . . . . ? B2 B9 C12 C120 143.7(3) . . . . ? B5 B9 C12 C120 -145.3(3) . . . . ? B6 B9 C12 B13 -106.2(3) . . . . ? B11 B9 C12 B13 34.5(3) . . . . ? B2 B9 C12 B13 -74.7(3) . . . . ? B5 B9 C12 B13 -3.8(3) . . . . ? B11 B9 C12 B6 140.7(2) . . . . ? B2 B9 C12 B6 31.5(3) . . . . ? B5 B9 C12 B6 102.4(2) . . . . ? B6 B9 C12 B10 -39.4(3) . . . . ? B11 B9 C12 B10 101.3(3) . . . . ? B2 B9 C12 B10 -7.9(4) . . . . ? B5 B9 C12 B10 63.1(3) . . . . ? B6 B9 C12 B11 -140.7(2) . . . . ? B2 B9 C12 B11 -109.2(3) . . . . ? B5 B9 C12 B11 -38.3(2) . . . . ? B9 B6 C12 C120 -108.7(4) . . . . ? B10 B6 C12 C120 112.4(4) . . . . ? B2 B6 C12 C120 -139.1(3) . . . . ? Sn4 B6 C12 C120 135.8(3) . . . . ? B10 B6 C12 B9 -138.9(2) . . . . ? B2 B6 C12 B9 -30.4(2) . . . . ? Sn4 B6 C12 B9 -115.5(2) . . . . ? B9 B6 C12 B13 105.0(3) . . . . ? B10 B6 C12 B13 -33.9(3) . . . . ? B2 B6 C12 B13 74.6(3) . . . . ? Sn4 B6 C12 B13 -10.5(4) . . . . ? B9 B6 C12 B10 138.9(2) . . . . ? B2 B6 C12 B10 108.5(3) . . . . ? Sn4 B6 C12 B10 23.4(2) . . . . ? B9 B6 C12 B11 36.8(2) . . . . ? B10 B6 C12 B11 -102.1(3) . . . . ? B2 B6 C12 B11 6.4(4) . . . . ? Sn4 B6 C12 B11 -78.7(3) . . . . ? B13 B10 C12 C120 103.5(4) . . . . ? B7 B10 C12 C120 137.8(4) . . . . ? B6 B10 C12 C120 -112.0(4) . . . . ? Sn4 B10 C12 C120 -138.4(3) . . . . ? B13 B10 C12 B9 -105.7(3) . . . . ? B7 B10 C12 B9 -71.4(3) . . . . ? B6 B10 C12 B9 38.8(2) . . . . ? Sn4 B10 C12 B9 12.4(4) . . . . ? B7 B10 C12 B13 34.3(2) . . . . ? B6 B10 C12 B13 144.5(3) . . . . ? Sn4 B10 C12 B13 118.1(3) . . . . ? B13 B10 C12 B6 -144.5(3) . . . . ? B7 B10 C12 B6 -110.2(3) . . . . ? Sn4 B10 C12 B6 -26.4(2) . . . . ? B13 B10 C12 B11 -39.3(2) . . . . ? B7 B10 C12 B11 -5.0(3) . . . . ? B6 B10 C12 B11 105.1(3) . . . . ? Sn4 B10 C12 B11 78.8(3) . . . . ? B8 B11 C12 C120 -138.9(3) . . . . ? B9 B11 C12 C120 110.1(4) . . . . ? B13 B11 C12 C120 -105.9(4) . . . . ? B5 B11 C12 C120 151.5(3) . . . . ? B8 B11 C12 B9 111.0(3) . . . . ? B13 B11 C12 B9 144.1(3) . . . . ? B5 B11 C12 B9 41.5(2) . . . . ? B8 B11 C12 B13 -33.1(2) . . . . ? B9 B11 C12 B13 -144.1(3) . . . . ? B5 B11 C12 B13 -102.6(3) . . . . ? B8 B11 C12 B6 74.0(3) . . . . ? B9 B11 C12 B6 -37.0(2) . . . . ? B13 B11 C12 B6 107.1(3) . . . . ? B5 B11 C12 B6 4.5(3) . . . . ? B8 B11 C12 B10 5.7(3) . . . . ? B9 B11 C12 B10 -105.3(3) . . . . ? B13 B11 C12 B10 38.8(2) . . . . ? B5 B11 C12 B10 -63.8(3) . . . . ? C120 C12 B13 B8 142.7(3) . . . . ? B9 C12 B13 B8 -0.3(4) . . . . ? B6 C12 B13 B8 -68.9(3) . . . . ? B10 C12 B13 B8 -103.6(3) . . . . ? B11 C12 B13 B8 34.0(2) . . . . ? C120 C12 B13 B7 -151.0(3) . . . . ? B9 C12 B13 B7 66.0(3) . . . . ? B6 C12 B13 B7 -2.6(4) . . . . ? B10 C12 B13 B7 -37.3(3) . . . . ? B11 C12 B13 B7 100.3(3) . . . . ? C120 C12 B13 B10 -113.6(3) . . . . ? B9 C12 B13 B10 103.3(3) . . . . ? B6 C12 B13 B10 34.8(3) . . . . ? B11 C12 B13 B10 137.6(2) . . . . ? C120 C12 B13 B11 108.8(3) . . . . ? B9 C12 B13 B11 -34.3(2) . . . . ? B6 C12 B13 B11 -102.8(3) . . . . ? B10 C12 B13 B11 -137.6(2) . . . . ? B11 B8 B13 C12 -34.1(2) . . . . ? B7 B8 B13 C12 104.6(3) . . . . ? B3 B8 B13 C12 74.6(3) . . . . ? B5 B8 B13 C12 4.2(3) . . . . ? B11 B8 B13 B7 -138.6(3) . . . . ? B3 B8 B13 B7 -30.0(3) . . . . ? B5 B8 B13 B7 -100.4(2) . . . . ? B11 B8 B13 B10 -99.0(3) . . . . ? B7 B8 B13 B10 39.6(3) . . . . ? B3 B8 B13 B10 9.6(4) . . . . ? B5 B8 B13 B10 -60.8(3) . . . . ? B7 B8 B13 B11 138.6(3) . . . . ? B3 B8 B13 B11 108.6(3) . . . . ? B5 B8 B13 B11 38.3(2) . . . . ? B8 B7 B13 C12 -101.6(3) . . . . ? B10 B7 B13 C12 36.4(3) . . . . ? B3 B7 B13 C12 -73.1(3) . . . . ? Sn4 B7 B13 C12 14.2(3) . . . . ? B10 B7 B13 B8 138.0(3) . . . . ? B3 B7 B13 B8 28.5(3) . . . . ? Sn4 B7 B13 B8 115.8(2) . . . . ? B8 B7 B13 B10 -138.0(3) . . . . ? B3 B7 B13 B10 -109.5(3) . . . . ? Sn4 B7 B13 B10 -22.2(2) . . . . ? B8 B7 B13 B11 -37.2(2) . . . . ? B10 B7 B13 B11 100.8(3) . . . . ? B3 B7 B13 B11 -8.7(4) . . . . ? Sn4 B7 B13 B11 78.6(3) . . . . ? B7 B10 B13 C12 -140.6(3) . . . . ? B6 B10 B13 C12 -31.2(2) . . . . ? Sn4 B10 B13 C12 -113.3(3) . . . . ? C12 B10 B13 B8 101.6(3) . . . . ? B7 B10 B13 B8 -39.1(2) . . . . ? B6 B10 B13 B8 70.4(3) . . . . ? Sn4 B10 B13 B8 -11.7(4) . . . . ? C12 B10 B13 B7 140.6(3) . . . . ? B6 B10 B13 B7 109.5(3) . . . . ? Sn4 B10 B13 B7 27.4(3) . . . . ? C12 B10 B13 B11 37.9(2) . . . . ? B7 B10 B13 B11 -102.8(3) . . . . ? B6 B10 B13 B11 6.7(3) . . . . ? Sn4 B10 B13 B11 -75.4(3) . . . . ? B8 B11 B13 C12 142.5(3) . . . . ? B9 B11 B13 C12 31.6(2) . . . . ? B5 B11 B13 C12 100.0(3) . . . . ? C12 B11 B13 B8 -142.5(3) . . . . ? B9 B11 B13 B8 -110.9(3) . . . . ? B5 B11 B13 B8 -42.5(2) . . . . ? C12 B11 B13 B7 -104.6(3) . . . . ? B8 B11 B13 B7 37.9(2) . . . . ? B9 B11 B13 B7 -73.0(3) . . . . ? B5 B11 B13 B7 -4.6(4) . . . . ? C12 B11 B13 B10 -38.1(2) . . . . ? B8 B11 B13 B10 104.5(3) . . . . ? B9 B11 B13 B10 -6.5(3) . . . . ? B5 B11 B13 B10 62.0(3) . . . . ? B10 Sn4 N41 C52 73.6(2) . . . . ? N42 Sn4 N41 C52 175.4(3) . . . . ? B6 Sn4 N41 C52 105.4(2) . . . . ? B7 Sn4 N41 C52 34.5(2) . . . . ? C1 Sn4 N41 C52 38.5(4) . . . . ? B2 Sn4 N41 C52 104.4(3) . . . . ? B3 Sn4 N41 C52 20.0(3) . . . . ? B10 Sn4 N41 C48 -97.8(2) . . . . ? N42 Sn4 N41 C48 4.0(2) . . . . ? B6 Sn4 N41 C48 -65.9(2) . . . . ? B7 Sn4 N41 C48 -136.8(2) . . . . ? C1 Sn4 N41 C48 -132.9(2) . . . . ? B2 Sn4 N41 C48 -67.0(3) . . . . ? B3 Sn4 N41 C48 -151.4(2) . . . . ? B10 Sn4 N42 C43 -113.5(2) . . . . ? N41 Sn4 N42 C43 173.3(3) . . . . ? B6 Sn4 N42 C43 -74.2(2) . . . . ? B7 Sn4 N42 C43 -125.0(2) . . . . ? C1 Sn4 N42 C43 -28.5(3) . . . . ? B2 Sn4 N42 C43 -40.7(2) . . . . ? B3 Sn4 N42 C43 -65.1(3) . . . . ? B10 Sn4 N42 C47 76.5(2) . . . . ? N41 Sn4 N42 C47 3.3(2) . . . . ? B6 Sn4 N42 C47 115.8(2) . . . . ? B7 Sn4 N42 C47 65.0(3) . . . . ? C1 Sn4 N42 C47 161.48(19) . . . . ? B2 Sn4 N42 C47 149.3(2) . . . . ? B3 Sn4 N42 C47 124.9(3) . . . . ? C47 N42 C43 C44 -0.3(5) . . . . ? Sn4 N42 C43 C44 -170.7(3) . . . . ? N42 C43 C44 C45 0.7(5) . . . . ? C43 C44 C45 C46 0.1(5) . . . . ? C44 C45 C46 C47 -1.2(4) . . . . ? C43 N42 C47 C46 -0.9(4) . . . . ? Sn4 N42 C47 C46 169.0(2) . . . . ? C43 N42 C47 C48 -179.4(3) . . . . ? Sn4 N42 C47 C48 -9.4(3) . . . . ? C45 C46 C47 N42 1.7(4) . . . . ? C45 C46 C47 C48 -180.0(3) . . . . ? C52 N41 C48 C49 -2.5(4) . . . . ? Sn4 N41 C48 C49 169.0(2) . . . . ? C52 N41 C48 C47 178.5(3) . . . . ? Sn4 N41 C48 C47 -10.0(3) . . . . ? N42 C47 C48 N41 12.4(4) . . . . ? C46 C47 C48 N41 -166.0(3) . . . . ? N42 C47 C48 C49 -166.6(3) . . . . ? C46 C47 C48 C49 15.0(4) . . . . ? N41 C48 C49 C50 2.7(4) . . . . ? C47 C48 C49 C50 -178.4(3) . . . . ? C48 C49 C50 C51 -1.2(5) . . . . ? C49 C50 C51 C52 -0.2(5) . . . . ? C48 N41 C52 C51 0.9(5) . . . . ? Sn4 N41 C52 C51 -170.7(2) . . . . ? C50 C51 C52 N41 0.4(5) . . . . ? _diffrn_measured_fraction_theta_max 0.815 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.957 _refine_diff_density_max 0.550 _refine_diff_density_min -0.995 _refine_diff_density_rms 0.094