# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2007 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Barbara Albert' _publ_contact_author_address ; Eduard-Zintl-Institute of Inorganic and Physical Chemistry Darmstadt University of Technology Petersenstr. 18 Darmstadt 64287 GERMANY ; _publ_contact_author_email ALBERT@AC.CHEMIE.TU-DARMSTADT.DE _publ_section_title ; A new 4c2e bond in B6H7- ; loop_ _publ_author_name 'Barbara Albert' 'Kathrin Hofmann' 'Marc H. Prosenc' data_N(C4H9)4B6H7 _database_code_depnum_ccdc_archive 'CCDC 639693' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C16 H36 N, B6 H7' _chemical_formula_sum 'C16 H43 B6 N' _chemical_formula_weight 314.37 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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 8.6066(5) _cell_length_b 17.1177(10) _cell_length_c 15.1724(9) _cell_angle_alpha 90.00 _cell_angle_beta 99.248(2) _cell_angle_gamma 90.00 _cell_volume 2206.2(2) _cell_formula_units_Z 4 _cell_measurement_temperature 103(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min 1.29 _cell_measurement_theta_max 44.83 _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 0.946 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 704 _exptl_absorpt_coefficient_mu 0.049 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 103(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 scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 149276 _diffrn_reflns_av_R_equivalents 0.1455 _diffrn_reflns_av_sigmaI/netI 0.1440 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 1.81 _diffrn_reflns_theta_max 44.78 _reflns_number_total 17165 _reflns_number_gt 6921 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0530P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 17165 _refine_ls_number_parameters 380 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1840 _refine_ls_R_factor_gt 0.0602 _refine_ls_wR_factor_ref 0.1362 _refine_ls_wR_factor_gt 0.1094 _refine_ls_goodness_of_fit_ref 0.858 _refine_ls_restrained_S_all 0.858 _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 N1 N 0.08571(6) 0.14751(3) 0.19207(4) 0.01572(10) Uani 1 1 d . . . C1 C 0.25401(8) 0.12054(4) 0.19100(5) 0.01769(12) Uani 1 1 d . . . C2 C -0.02011(8) 0.11560(4) 0.10967(5) 0.01809(12) Uani 1 1 d . . . C3 C 0.08359(8) 0.23632(4) 0.19362(5) 0.01760(12) Uani 1 1 d . . . C4 C -0.18461(8) 0.15027(4) 0.09080(5) 0.02189(13) Uani 1 1 d . . . C5 C 0.02453(8) 0.11751(4) 0.27454(4) 0.01789(12) Uani 1 1 d . . . C6 C 0.28082(8) 0.03299(4) 0.20146(5) 0.02108(13) Uani 1 1 d . . . C7 C 0.13182(9) 0.27707(4) 0.11307(5) 0.02035(13) Uani 1 1 d . . . C8 C 0.10869(9) 0.36483(4) 0.12313(5) 0.02145(13) Uani 1 1 d . . . C9 C 0.12693(9) 0.13442(4) 0.36381(5) 0.02282(14) Uani 1 1 d . . . C10 C -0.28687(9) 0.10294(5) 0.01838(5) 0.02410(14) Uani 1 1 d . . . C11 C 0.45162(9) 0.01168(4) 0.19509(6) 0.02542(15) Uani 1 1 d . . . C12 C 0.05254(10) 0.09911(5) 0.43875(5) 0.02768(16) Uani 1 1 d . . . C13 C -0.44734(10) 0.14059(5) -0.01056(6) 0.02962(16) Uani 1 1 d . . . C14 C 0.15011(12) 0.11176(6) 0.53023(6) 0.03380(19) Uani 1 1 d . . . C15 C 0.15565(12) 0.41161(5) 0.04652(6) 0.03238(18) Uani 1 1 d . . . C16 C 0.57204(10) 0.04204(5) 0.27200(8) 0.0364(2) Uani 1 1 d . . . B1 B 0.21203(10) 0.15646(5) 0.77766(6) 0.02240(15) Uani 1 1 d . . . B2 B 0.06174(10) 0.22181(5) 0.75100(6) 0.02258(15) Uani 1 1 d . . . B3 B 0.02194(10) 0.12468(5) 0.76648(6) 0.02433(16) Uani 1 1 d . . . B4 B 0.11641(10) 0.12551(5) 0.87391(6) 0.02521(16) Uani 1 1 d . . . B5 B -0.02567(11) 0.19342(6) 0.84056(6) 0.02863(18) Uani 1 1 d . . . B6 B 0.16067(12) 0.23087(5) 0.85755(6) 0.03072(19) Uani 1 1 d . . . H1 H 0.6796(14) 0.0221(7) 0.2670(8) 0.051(3) Uiso 1 1 d . . . H2 H 0.0364(10) 0.1253(5) 0.0601(6) 0.018(2) Uiso 1 1 d . . . H3 H -0.0034(11) 0.3755(5) 0.1281(6) 0.029(2) Uiso 1 1 d . . . H4 H 0.2775(10) 0.1380(5) 0.1347(6) 0.022(2) Uiso 1 1 d . . . H5 H -0.0776(11) 0.1419(5) 0.2737(6) 0.024(2) Uiso 1 1 d . . . H6 H 0.1534(10) 0.2514(5) 0.2474(6) 0.0163(19) Uiso 1 1 d . . . H7 H 0.0975(13) 0.3955(6) -0.0083(8) 0.040(3) Uiso 1 1 d . . . H8 H -0.1786(11) 0.2039(6) 0.0712(6) 0.030(2) Uiso 1 1 d . . . H9 H 0.3189(10) 0.1507(5) 0.2379(6) 0.018(2) Uiso 1 1 d . . . H10 H 0.1702(11) 0.3816(6) 0.1795(7) 0.032(3) Uiso 1 1 d . . . H11 H -0.0272(10) 0.0595(5) 0.1196(6) 0.020(2) Uiso 1 1 d . . . H12 H -0.0233(10) 0.2499(5) 0.2005(5) 0.016(2) Uiso 1 1 d . . . H13 H 0.4577(11) -0.0456(6) 0.1944(6) 0.028(2) Uiso 1 1 d . . . H14 H 0.0682(11) 0.2576(6) 0.0584(7) 0.034(3) Uiso 1 1 d . . . H15 H 0.2107(11) 0.0053(5) 0.1560(6) 0.025(2) Uiso 1 1 d . . . H16 H 0.2305(12) 0.1115(6) 0.3655(7) 0.037(3) Uiso 1 1 d . . . H17 H 0.2420(11) 0.2670(5) 0.1084(6) 0.028(2) Uiso 1 1 d . . . H18 H 0.0113(9) 0.0616(5) 0.2659(5) 0.016(2) Uiso 1 1 d . . . H19 H 0.1400(12) 0.1895(6) 0.3733(7) 0.037(3) Uiso 1 1 d . . . H20 H -0.2280(12) 0.0982(6) -0.0307(7) 0.033(3) Uiso 1 1 d . . . H21 H -0.3009(12) 0.0495(6) 0.0408(7) 0.037(3) Uiso 1 1 d . . . H22 H 0.4769(12) 0.0307(6) 0.1373(7) 0.036(3) Uiso 1 1 d . . . H23 H 0.0971(13) 0.0909(7) 0.5772(8) 0.048(3) Uiso 1 1 d . . . H2B H 0.0368(11) 0.2651(6) 0.6956(7) 0.036(3) Uiso 1 1 d . . . H24 H 0.2575(11) 0.0160(5) 0.2605(6) 0.028(2) Uiso 1 1 d . . . H25 H -0.2347(11) 0.1513(6) 0.1442(6) 0.029(2) Uiso 1 1 d . . . H26 H -0.5025(12) 0.1530(6) 0.0419(7) 0.041(3) Uiso 1 1 d . . . H27 H -0.5213(14) 0.1067(7) -0.0521(8) 0.050(3) Uiso 1 1 d . . . H1B H 0.3207(11) 0.1407(6) 0.7537(6) 0.033(3) Uiso 1 1 d . . . H28 H 0.1408(12) 0.4671(7) 0.0533(7) 0.040(3) Uiso 1 1 d . . . H3B H -0.0382(12) 0.0778(6) 0.7247(7) 0.040(3) Uiso 1 1 d . . . H4B H 0.1496(12) 0.0833(6) 0.9295(7) 0.040(3) Uiso 1 1 d . . . H36 H 0.2659(14) 0.4046(7) 0.0437(8) 0.048(3) Uiso 1 1 d . . . H29 H 0.0340(13) 0.0427(7) 0.4283(8) 0.049(3) Uiso 1 1 d . . . H30 H 0.5770(13) 0.0992(7) 0.2723(8) 0.047(3) Uiso 1 1 d . . . H31 H 0.5452(13) 0.0243(7) 0.3297(8) 0.053(3) Uiso 1 1 d . . . H7B H 0.2564(15) 0.1655(7) 0.8673(8) 0.064(4) Uiso 1 1 d . . . H32 H 0.2590(16) 0.0851(8) 0.5313(9) 0.064(4) Uiso 1 1 d . . . H5B H -0.1298(12) 0.2116(6) 0.8707(7) 0.043(3) Uiso 1 1 d . . . H35 H -0.0500(15) 0.1187(7) 0.4361(8) 0.058(4) Uiso 1 1 d . . . H33 H -0.4409(14) 0.1878(7) -0.0422(8) 0.052(3) Uiso 1 1 d . . . H6B H 0.2284(13) 0.2769(6) 0.8997(8) 0.048(3) Uiso 1 1 d . . . H34 H 0.1645(15) 0.1647(8) 0.5411(8) 0.061(4) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 N1 0.0164(2) 0.0136(2) 0.0179(2) -0.00078(18) 0.00486(19) -0.00022(18) C1 0.0161(3) 0.0157(3) 0.0224(3) 0.0011(2) 0.0064(2) 0.0005(2) C2 0.0189(3) 0.0169(3) 0.0187(3) -0.0030(2) 0.0037(2) -0.0004(2) C3 0.0207(3) 0.0129(3) 0.0199(3) -0.0016(2) 0.0051(2) 0.0004(2) C4 0.0205(3) 0.0219(3) 0.0227(3) -0.0038(2) 0.0016(3) 0.0027(2) C5 0.0182(3) 0.0173(3) 0.0194(3) 0.0002(2) 0.0066(2) -0.0016(2) C6 0.0202(3) 0.0155(3) 0.0281(4) 0.0004(2) 0.0055(3) 0.0011(2) C7 0.0248(3) 0.0159(3) 0.0215(3) 0.0007(2) 0.0072(3) 0.0003(2) C8 0.0243(3) 0.0154(3) 0.0255(3) 0.0016(2) 0.0065(3) 0.0012(2) C9 0.0268(3) 0.0232(3) 0.0192(3) -0.0011(2) 0.0058(3) -0.0061(3) C10 0.0218(3) 0.0252(4) 0.0246(3) -0.0037(3) 0.0015(3) -0.0004(3) C11 0.0246(3) 0.0204(3) 0.0336(4) 0.0046(3) 0.0118(3) 0.0066(3) C12 0.0283(4) 0.0335(4) 0.0219(3) 0.0045(3) 0.0061(3) -0.0052(3) C13 0.0239(4) 0.0336(4) 0.0291(4) -0.0005(3) -0.0025(3) 0.0016(3) C14 0.0481(5) 0.0333(5) 0.0201(3) -0.0007(3) 0.0057(3) -0.0078(4) C15 0.0460(5) 0.0190(4) 0.0353(5) 0.0064(3) 0.0163(4) 0.0017(3) C16 0.0219(4) 0.0224(4) 0.0629(6) 0.0026(4) 0.0006(4) 0.0012(3) B1 0.0210(3) 0.0213(4) 0.0263(4) 0.0019(3) 0.0080(3) 0.0025(3) B2 0.0247(4) 0.0195(3) 0.0242(4) 0.0038(3) 0.0060(3) 0.0044(3) B3 0.0240(4) 0.0233(4) 0.0262(4) 0.0016(3) 0.0058(3) -0.0051(3) B4 0.0274(4) 0.0251(4) 0.0244(4) 0.0062(3) 0.0080(3) 0.0058(3) B5 0.0272(4) 0.0331(5) 0.0280(4) 0.0072(3) 0.0115(3) 0.0119(3) B6 0.0384(5) 0.0243(4) 0.0287(4) -0.0061(3) 0.0031(4) 0.0007(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 N1 C3 1.5206(8) . ? N1 C5 1.5227(8) . ? N1 C1 1.5229(8) . ? N1 C2 1.5247(8) . ? C1 C6 1.5208(9) . ? C1 H4 0.958(9) . ? C1 H9 0.979(9) . ? C2 C4 1.5193(10) . ? C2 H2 0.974(9) . ? C2 H11 0.976(9) . ? C3 C7 1.5218(10) . ? C3 H6 0.967(8) . ? C3 H12 0.970(8) . ? C4 C10 1.5256(10) . ? C4 H8 0.970(10) . ? C4 H25 0.977(10) . ? C5 C9 1.5203(10) . ? C5 H5 0.972(9) . ? C5 H18 0.971(8) . ? C6 C11 1.5327(10) . ? C6 H15 0.965(9) . ? C6 H24 0.992(10) . ? C7 C8 1.5263(10) . ? C7 H14 0.976(10) . ? C7 H17 0.977(10) . ? C8 C15 1.5187(11) . ? C8 H3 0.997(10) . ? C8 H10 0.974(10) . ? C9 C12 1.5173(10) . ? C9 H16 0.970(10) . ? C9 H19 0.958(10) . ? C10 C13 1.5235(11) . ? C10 H20 0.970(10) . ? C10 H21 0.990(11) . ? C11 C16 1.5223(13) . ? C11 H13 0.982(10) . ? C11 H22 0.991(10) . ? C12 C14 1.5179(12) . ? C12 H29 0.988(12) . ? C12 H35 0.939(13) . ? C13 H26 1.013(11) . ? C13 H27 1.005(12) . ? C13 H33 0.945(12) . ? C14 H23 0.973(12) . ? C14 H32 1.041(14) . ? C14 H34 0.925(14) . ? C15 H7 0.940(11) . ? C15 H28 0.967(11) . ? C15 H36 0.965(12) . ? C16 H1 1.001(12) . ? C16 H30 0.978(11) . ? C16 H31 0.989(13) . ? B1 B3 1.7065(12) . ? B1 B2 1.7088(11) . ? B1 B6 1.8599(12) . ? B1 B4 1.8647(12) . ? B1 H1B 1.091(10) . ? B1 H7B 1.362(13) . ? B2 B6 1.7088(13) . ? B2 B3 1.7212(12) . ? B2 B5 1.7254(12) . ? B2 H2B 1.115(10) . ? B3 B4 1.7007(13) . ? B3 B5 1.7214(13) . ? B3 H3B 1.099(11) . ? B4 B5 1.7041(12) . ? B4 B6 1.8683(13) . ? B4 H4B 1.113(11) . ? B4 H7B 1.403(13) . ? B5 B6 1.7079(14) . ? B5 H5B 1.114(11) . ? B6 H7B 1.383(13) . ? B6 H6B 1.118(11) . ? 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 C3 N1 C5 108.53(5) . . ? C3 N1 C1 108.48(5) . . ? C5 N1 C1 111.20(5) . . ? C3 N1 C2 111.33(5) . . ? C5 N1 C2 108.25(5) . . ? C1 N1 C2 109.06(5) . . ? C6 C1 N1 115.23(5) . . ? C6 C1 H4 110.6(5) . . ? N1 C1 H4 104.6(5) . . ? C6 C1 H9 112.6(5) . . ? N1 C1 H9 105.3(5) . . ? H4 C1 H9 107.9(7) . . ? C4 C2 N1 115.49(5) . . ? C4 C2 H2 110.7(5) . . ? N1 C2 H2 105.4(5) . . ? C4 C2 H11 109.5(5) . . ? N1 C2 H11 105.6(5) . . ? H2 C2 H11 109.8(7) . . ? N1 C3 C7 116.12(5) . . ? N1 C3 H6 105.8(5) . . ? C7 C3 H6 110.0(5) . . ? N1 C3 H12 104.8(5) . . ? C7 C3 H12 111.2(5) . . ? H6 C3 H12 108.5(7) . . ? C2 C4 C10 109.91(6) . . ? C2 C4 H8 109.5(6) . . ? C10 C4 H8 109.6(6) . . ? C2 C4 H25 111.9(6) . . ? C10 C4 H25 109.1(6) . . ? H8 C4 H25 106.8(8) . . ? C9 C5 N1 116.13(5) . . ? C9 C5 H5 108.9(5) . . ? N1 C5 H5 106.0(5) . . ? C9 C5 H18 110.3(5) . . ? N1 C5 H18 105.6(5) . . ? H5 C5 H18 109.6(7) . . ? C1 C6 C11 111.03(6) . . ? C1 C6 H15 110.0(5) . . ? C11 C6 H15 109.5(5) . . ? C1 C6 H24 109.5(5) . . ? C11 C6 H24 108.8(5) . . ? H15 C6 H24 108.0(8) . . ? C3 C7 C8 108.30(6) . . ? C3 C7 H14 109.7(6) . . ? C8 C7 H14 110.9(6) . . ? C3 C7 H17 111.8(6) . . ? C8 C7 H17 109.0(5) . . ? H14 C7 H17 107.2(8) . . ? C15 C8 C7 112.79(6) . . ? C15 C8 H3 109.9(5) . . ? C7 C8 H3 109.4(5) . . ? C15 C8 H10 110.0(6) . . ? C7 C8 H10 108.5(6) . . ? H3 C8 H10 106.0(8) . . ? C12 C9 C5 109.74(6) . . ? C12 C9 H16 108.4(6) . . ? C5 C9 H16 110.2(6) . . ? C12 C9 H19 109.5(6) . . ? C5 C9 H19 111.0(6) . . ? H16 C9 H19 108.0(8) . . ? C13 C10 C4 111.98(6) . . ? C13 C10 H20 112.1(6) . . ? C4 C10 H20 106.6(6) . . ? C13 C10 H21 109.6(6) . . ? C4 C10 H21 109.3(6) . . ? H20 C10 H21 107.1(8) . . ? C16 C11 C6 114.34(7) . . ? C16 C11 H13 108.5(5) . . ? C6 C11 H13 106.9(5) . . ? C16 C11 H22 110.3(6) . . ? C6 C11 H22 109.0(6) . . ? H13 C11 H22 107.4(8) . . ? C9 C12 C14 112.98(7) . . ? C9 C12 H29 110.3(7) . . ? C14 C12 H29 109.7(7) . . ? C9 C12 H35 109.4(8) . . ? C14 C12 H35 111.5(8) . . ? H29 C12 H35 102.5(10) . . ? C10 C13 H26 112.4(6) . . ? C10 C13 H27 112.9(7) . . ? H26 C13 H27 106.5(9) . . ? C10 C13 H33 112.5(7) . . ? H26 C13 H33 107.0(9) . . ? H27 C13 H33 105.0(10) . . ? C12 C14 H23 111.2(7) . . ? C12 C14 H32 108.4(7) . . ? H23 C14 H32 110.8(10) . . ? C12 C14 H34 110.0(8) . . ? H23 C14 H34 107.1(10) . . ? H32 C14 H34 109.4(10) . . ? C8 C15 H7 110.7(7) . . ? C8 C15 H28 112.4(6) . . ? H7 C15 H28 108.7(9) . . ? C8 C15 H36 110.7(7) . . ? H7 C15 H36 108.2(9) . . ? H28 C15 H36 106.0(9) . . ? C11 C16 H1 110.4(7) . . ? C11 C16 H30 111.6(7) . . ? H1 C16 H30 107.5(9) . . ? C11 C16 H31 110.3(7) . . ? H1 C16 H31 108.2(10) . . ? H30 C16 H31 108.6(10) . . ? B3 B1 B2 60.53(5) . . ? B3 B1 B6 87.63(6) . . ? B2 B1 B6 57.03(5) . . ? B3 B1 B4 56.67(5) . . ? B2 B1 B4 87.64(5) . . ? B6 B1 B4 60.21(5) . . ? B3 B1 H1B 138.4(5) . . ? B2 B1 H1B 137.8(5) . . ? B6 B1 H1B 133.9(5) . . ? B4 B1 H1B 134.5(5) . . ? B3 B1 H7B 104.2(6) . . ? B2 B1 H7B 104.0(5) . . ? B6 B1 H7B 47.8(5) . . ? B4 B1 H7B 48.6(5) . . ? H1B B1 H7B 104.1(7) . . ? B1 B2 B6 65.94(5) . . ? B1 B2 B3 59.67(5) . . ? B6 B2 B3 92.20(6) . . ? B1 B2 B5 92.20(6) . . ? B6 B2 B5 59.64(6) . . ? B3 B2 B5 59.93(5) . . ? B1 B2 H2B 131.3(5) . . ? B6 B2 H2B 131.2(5) . . ? B3 B2 H2B 136.6(5) . . ? B5 B2 H2B 136.5(5) . . ? B4 B3 B1 66.36(5) . . ? B4 B3 B2 92.74(6) . . ? B1 B3 B2 59.80(5) . . ? B4 B3 B5 59.73(5) . . ? B1 B3 B5 92.42(6) . . ? B2 B3 B5 60.16(5) . . ? B4 B3 H3B 131.8(5) . . ? B1 B3 H3B 130.2(6) . . ? B2 B3 H3B 135.4(5) . . ? B5 B3 H3B 137.4(6) . . ? B3 B4 B5 60.74(5) . . ? B3 B4 B1 56.97(5) . . ? B5 B4 B1 87.68(5) . . ? B3 B4 B6 87.53(6) . . ? B5 B4 B6 56.90(5) . . ? B1 B4 B6 59.77(5) . . ? B3 B4 H4B 138.3(6) . . ? B5 B4 H4B 138.8(5) . . ? B1 B4 H4B 133.4(5) . . ? B6 B4 H4B 134.0(6) . . ? B3 B4 H7B 102.7(5) . . ? B5 B4 H7B 103.2(5) . . ? B1 B4 H7B 46.6(5) . . ? B6 B4 H7B 47.4(5) . . ? H4B B4 H7B 104.6(8) . . ? B4 B5 B6 66.40(6) . . ? B4 B5 B3 59.53(5) . . ? B6 B5 B3 92.23(6) . . ? B4 B5 B2 92.48(6) . . ? B6 B5 B2 59.70(5) . . ? B3 B5 B2 59.91(5) . . ? B4 B5 H5B 130.9(6) . . ? B6 B5 H5B 129.1(6) . . ? B3 B5 H5B 138.7(6) . . ? B2 B5 H5B 136.6(6) . . ? B5 B6 B2 60.66(5) . . ? B5 B6 B1 87.72(6) . . ? B2 B6 B1 57.03(5) . . ? B5 B6 B4 56.70(5) . . ? B2 B6 B4 87.53(6) . . ? B1 B6 B4 60.02(5) . . ? B5 B6 H7B 104.0(5) . . ? B2 B6 H7B 103.0(5) . . ? B1 B6 H7B 46.9(5) . . ? B4 B6 H7B 48.4(5) . . ? B5 B6 H6B 137.9(6) . . ? B2 B6 H6B 137.7(6) . . ? B1 B6 H6B 134.3(6) . . ? B4 B6 H6B 134.7(6) . . ? H7B B6 H6B 105.2(8) . . ? _diffrn_measured_fraction_theta_max 0.956 _diffrn_reflns_theta_full 44.78 _diffrn_measured_fraction_theta_full 0.956 _refine_diff_density_max 0.390 _refine_diff_density_min -0.193 _refine_diff_density_rms 0.043