Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2008 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'P. Pringle' _publ_contact_author_address ; School of Chemistry University of Bristol Cantock's Close BRISTOL BS8 1TS UNITED KINGDOM ; _publ_contact_author_email PAUL.PRINGLE@BRIS.AC.UK _publ_section_title ; A simple entry into nido-C2B10 clusters: HCl promoted cleavage of the C-C bond in ortho-carboranyl diphosphines ; loop_ _publ_author_name 'Paul Pringle' 'Jonathan Charmant' 'Mairi F. Haddow' 'Rakesh Mistry' 'Nicholas Norman' 'A. Orpen' data_3 _database_code_depnum_ccdc_archive 'CCDC 671421' _audit_creation_method SHELXL-97 _chemical_formula_moiety 'C14 H39 B10 Cl P2' _chemical_formula_sum 'C14 H39 B10 Cl P2' _chemical_formula_weight 412.94 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 '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 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 17.625(4) _cell_length_b 8.5424(17) _cell_length_c 17.324(4) _cell_angle_alpha 90.00 _cell_angle_beta 113.60(3) _cell_angle_gamma 90.00 _cell_volume 2390.0(11) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 788 _cell_measurement_theta_min 2.37 _cell_measurement_theta_max 17.12 _exptl_crystal_description stalk _exptl_crystal_colour colourless _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.04 _exptl_crystal_density_diffrn 1.148 _exptl_crystal_density_method none _exptl_crystal_F_000 880 _exptl_absorpt_coefficient_mu 0.293 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.83 _exptl_absorpt_correction_T_max 0.99 _exptl_absorpt_process_details 'SADABS v2.05 (Sheldrick, 2003)' _diffrn_ambient_temperature 100 _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 8.366 _diffrn_detector_type 'Bruker-AXS SMART APEX' _diffrn_measurement_details 'frames, 0.3\% width' _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker-AXS D8' _diffrn_measurement_method '\w scans' _diffrn_measurement_specimen_support 'glass fibre' _diffrn_radiation_collimation monocap _diffrn_radiation_monochromator graphite _diffrn_radiation_probe X-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71074 _diffrn_source 'sealed X-ray tube' _diffrn_source_current 40 _diffrn_source_power 2 _diffrn_source_target Mo _diffrn_source_voltage 50 _diffrn_standards_decay_% 0 _diffrn_reflns_number 19691 _diffrn_reflns_av_R_equivalents 0.1403 _diffrn_reflns_av_sigmaI/netI 0.1031 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.26 _diffrn_reflns_theta_max 24.00 _reflns_number_total 3746 _reflns_number_gt 2388 _reflns_threshold_expression >2\s(I) _computing_data_collection 'SMART v5.628 (Bruker-AXS, 1997-2002)' _computing_cell_refinement 'SMART v5.628 (Bruker-AXS, 1997-2002)' _computing_data_reduction ; SAINT v7.06A (Bruker-AXS, 1997-2003) & SHELXTL v6.14 (Bruker-AXS, 2003) ; _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. Diffraction intensity data were very weak and the data has been truncated at 2\q = 48 \% as beyond this limit no intensity data were observed. Hydrogen atoms H1, H2, H4 and H5 were located in the electron density difference map and refined with B-H bond distance restraits of 1.12(5) \%A. The positions of the methyl hydrogen atoms were assigned by a rotating group refinement with fixed, idealised C-H distances. All other hydrogen atoms were constrained to ideal geometries. All hydrogen atoms were assigned isotropic displacement parameters equal to 1.5 times (methyl hydrogen atoms) or 1.2 times (all other hydrogen atoms) that of their parent atom. ; _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^)+(0.0863P)^2^+1.0844P] 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_number_reflns 3746 _refine_ls_number_parameters 267 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1203 _refine_ls_R_factor_gt 0.0717 _refine_ls_wR_factor_ref 0.1794 _refine_ls_wR_factor_gt 0.1552 _refine_ls_goodness_of_fit_ref 1.017 _refine_ls_restrained_S_all 1.017 _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 C1 C 0.3199(3) 0.5114(5) 0.4215(3) 0.0136(10) Uani 1 1 d . . . C2 C 0.1672(3) 0.5740(5) 0.4362(3) 0.0201(11) Uani 1 1 d . . . C3 C 0.3755(3) 0.5242(5) 0.2770(3) 0.0193(11) Uani 1 1 d . . . C4 C 0.3859(3) 0.3465(5) 0.2890(3) 0.0263(12) Uani 1 1 d . . . H4A H 0.3850 0.2984 0.2373 0.039 Uiso 1 1 calc R . . H4B H 0.3404 0.3040 0.3015 0.039 Uiso 1 1 calc R . . H4C H 0.4388 0.3234 0.3358 0.039 Uiso 1 1 calc R . . C5 C 0.4469(3) 0.5836(6) 0.2553(3) 0.0301(13) Uani 1 1 d . . . H5A H 0.4998 0.5613 0.3023 0.045 Uiso 1 1 calc R . . H5B H 0.4413 0.6968 0.2454 0.045 Uiso 1 1 calc R . . H5C H 0.4452 0.5306 0.2045 0.045 Uiso 1 1 calc R . . C6 C 0.2929(3) 0.5636(6) 0.2050(3) 0.0279(13) Uani 1 1 d . . . H6A H 0.2882 0.5064 0.1542 0.042 Uiso 1 1 calc R . . H6B H 0.2901 0.6763 0.1938 0.042 Uiso 1 1 calc R . . H6C H 0.2474 0.5332 0.2207 0.042 Uiso 1 1 calc R . . C7 C 0.3712(3) 0.8246(5) 0.3801(3) 0.0184(11) Uani 1 1 d . . . C8 C 0.4028(3) 0.8735(5) 0.4738(3) 0.0201(11) Uani 1 1 d . . . H8A H 0.4011 0.9878 0.4777 0.030 Uiso 1 1 calc R . . H8B H 0.4598 0.8368 0.5038 0.030 Uiso 1 1 calc R . . H8C H 0.3674 0.8267 0.4991 0.030 Uiso 1 1 calc R . . C9 C 0.4257(3) 0.9069(5) 0.3426(3) 0.0230(11) Uani 1 1 d . . . H9A H 0.4038 0.8873 0.2818 0.034 Uiso 1 1 calc R . . H9B H 0.4823 0.8666 0.3692 0.034 Uiso 1 1 calc R . . H9C H 0.4258 1.0198 0.3528 0.034 Uiso 1 1 calc R . . C10 C 0.2807(3) 0.8693(6) 0.3337(3) 0.0262(12) Uani 1 1 d . . . H10A H 0.2741 0.9817 0.3405 0.039 Uiso 1 1 calc R . . H10B H 0.2470 0.8104 0.3570 0.039 Uiso 1 1 calc R . . H10C H 0.2626 0.8447 0.2738 0.039 Uiso 1 1 calc R . . C11 C -0.0142(3) 0.6021(7) 0.3664(4) 0.0336(13) Uani 1 1 d . . . H11A H -0.0176 0.4926 0.3467 0.040 Uiso 1 1 calc R . . H11B H -0.0150 0.5995 0.4232 0.040 Uiso 1 1 calc R . . C12 C -0.0904(3) 0.6876(7) 0.3082(4) 0.0441(16) Uani 1 1 d . . . H12A H -0.0905 0.7939 0.3295 0.066 Uiso 1 1 calc R . . H12B H -0.1399 0.6316 0.3055 0.066 Uiso 1 1 calc R . . H12C H -0.0902 0.6931 0.2518 0.066 Uiso 1 1 calc R . . C13 C 0.0901(4) 0.8818(7) 0.4049(5) 0.065(2) Uani 1 1 d . . . H13A H 0.1424 0.9260 0.4058 0.077 Uiso 1 1 calc R . . H13B H 0.0437 0.9396 0.3618 0.077 Uiso 1 1 calc R . . C14 C 0.0873(4) 0.9071(8) 0.4907(6) 0.091(3) Uani 1 1 d . . . H14A H 0.0340 0.8705 0.4891 0.137 Uiso 1 1 calc R . . H14B H 0.0938 1.0188 0.5048 0.137 Uiso 1 1 calc R . . H14C H 0.1322 0.8481 0.5335 0.137 Uiso 1 1 calc R . . B1 B 0.2480(4) 0.4000(7) 0.3797(4) 0.0215(13) Uani 1 1 d . . . H1 H 0.221(3) 0.375(5) 0.315(3) 0.026 Uiso 1 1 d . . . B2 B 0.2469(4) 0.6369(7) 0.5066(4) 0.0232(14) Uani 1 1 d . . . H2 H 0.256(3) 0.759(6) 0.522(3) 0.028 Uiso 1 1 d . . . B3 B 0.3472(4) 0.3394(6) 0.4625(3) 0.0185(12) Uani 1 1 d . . . H3 H 0.3997 0.2702 0.4589 0.022 Uiso 1 1 calc R . . B4 B 0.3490(3) 0.5172(6) 0.5234(3) 0.0162(12) Uani 1 1 d . . . H4 H 0.408(3) 0.565(5) 0.559(3) 0.019 Uiso 1 1 d . . . B5 B 0.1635(4) 0.3855(7) 0.4293(4) 0.0257(13) Uani 1 1 d . . . H5 H 0.103(3) 0.344(5) 0.393(3) 0.031 Uiso 1 1 d . . . B6 B 0.1750(3) 0.4988(7) 0.5244(4) 0.0234(13) Uani 1 1 d . . . H6 H 0.1295 0.5186 0.5537 0.028 Uiso 1 1 calc R . . B7 B 0.2509(3) 0.2557(6) 0.4537(4) 0.0216(13) Uani 1 1 d . . . H7 H 0.2369 0.1325 0.4301 0.026 Uiso 1 1 calc R . . B8 B 0.2841(3) 0.4869(7) 0.5825(3) 0.0207(13) Uani 1 1 d . . . H8 H 0.3099 0.5234 0.6503 0.025 Uiso 1 1 calc R . . B9 B 0.2234(4) 0.3165(7) 0.5378(4) 0.0253(14) Uani 1 1 d . . . H9 H 0.2023 0.2273 0.5723 0.030 Uiso 1 1 calc R . . B10 B 0.3267(3) 0.3214(7) 0.5529(3) 0.0214(13) Uani 1 1 d . . . H10 H 0.3717 0.2461 0.6035 0.026 Uiso 1 1 calc R . . Cl1 Cl 0.07473(9) 0.6872(2) 0.25449(10) 0.0524(5) Uani 1 1 d . . . P1 P 0.38229(7) 0.60894(13) 0.37836(7) 0.0144(3) Uani 1 1 d . . . H1P H 0.465(3) 0.577(5) 0.426(3) 0.017 Uiso 1 1 d . . . P2 P 0.08360(8) 0.68253(16) 0.37563(10) 0.0312(4) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.019(2) 0.015(2) 0.012(2) -0.0013(19) 0.011(2) 0.000(2) C2 0.020(3) 0.021(3) 0.020(3) -0.001(2) 0.009(2) 0.001(2) C3 0.026(3) 0.021(3) 0.014(3) 0.001(2) 0.012(2) 0.000(2) C4 0.042(3) 0.022(3) 0.023(3) -0.011(2) 0.022(3) 0.002(2) C5 0.042(3) 0.031(3) 0.028(3) -0.005(2) 0.024(3) -0.002(3) C6 0.040(3) 0.029(3) 0.016(3) -0.005(2) 0.013(3) -0.004(2) C7 0.023(3) 0.010(2) 0.025(3) 0.001(2) 0.013(2) 0.001(2) C8 0.026(3) 0.014(2) 0.023(3) -0.004(2) 0.012(2) -0.005(2) C9 0.027(3) 0.020(3) 0.026(3) 0.003(2) 0.014(2) -0.005(2) C10 0.029(3) 0.020(3) 0.028(3) 0.000(2) 0.010(3) 0.003(2) C11 0.021(3) 0.041(3) 0.042(4) 0.008(3) 0.017(3) -0.002(3) C12 0.018(3) 0.060(4) 0.051(4) 0.011(3) 0.010(3) 0.004(3) C13 0.028(4) 0.028(3) 0.133(7) 0.009(4) 0.027(4) 0.006(3) C14 0.051(5) 0.058(5) 0.176(10) -0.060(6) 0.057(6) -0.007(4) B1 0.025(3) 0.020(3) 0.020(3) -0.004(3) 0.009(3) -0.001(3) B2 0.028(3) 0.023(3) 0.026(3) -0.007(3) 0.019(3) -0.004(3) B3 0.028(3) 0.015(3) 0.015(3) 0.000(2) 0.012(3) 0.002(2) B4 0.015(3) 0.020(3) 0.015(3) -0.001(2) 0.008(3) 0.001(2) B5 0.024(3) 0.030(3) 0.022(3) -0.001(3) 0.008(3) -0.004(3) B6 0.022(3) 0.029(3) 0.026(3) -0.001(3) 0.018(3) -0.001(3) B7 0.028(3) 0.016(3) 0.024(3) 0.000(2) 0.014(3) 0.002(2) B8 0.022(3) 0.030(3) 0.013(3) -0.003(2) 0.010(3) 0.002(3) B9 0.026(3) 0.028(3) 0.026(3) 0.007(3) 0.014(3) 0.000(3) B10 0.025(3) 0.026(3) 0.016(3) 0.007(2) 0.012(3) 0.005(3) Cl1 0.0270(8) 0.0774(12) 0.0484(10) 0.0326(9) 0.0106(7) 0.0003(8) P1 0.0188(7) 0.0130(6) 0.0137(7) 0.0000(5) 0.0091(5) 0.0006(5) P2 0.0167(7) 0.0296(8) 0.0459(10) 0.0104(7) 0.0109(7) 0.0020(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 B1 1.517(7) . ? C1 B3 1.619(7) . ? C1 B4 1.629(7) . ? C1 P1 1.767(4) . ? C2 B2 1.542(8) . ? C2 B6 1.612(7) . ? C2 B5 1.614(8) . ? C2 P2 1.701(5) . ? C3 C6 1.528(7) . ? C3 C4 1.534(7) . ? C3 C5 1.536(6) . ? C3 P1 1.859(5) . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 C10 1.519(6) . ? C7 C9 1.529(6) . ? C7 C8 1.547(6) . ? C7 P1 1.854(4) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C12 1.506(7) . ? C11 P2 1.802(5) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 C14 1.524(11) . ? C13 P2 1.767(6) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? B1 B7 1.765(8) . ? B1 B3 1.837(8) . ? B1 B5 2.001(8) . ? B1 H1 1.05(5) . ? B2 B8 1.764(8) . ? B2 B6 1.846(8) . ? B2 B4 1.987(8) . ? B2 H2 1.07(5) . ? B3 B10 1.749(7) . ? B3 B7 1.792(8) . ? B3 B4 1.843(7) . ? B3 H3 1.1200 . ? B4 B8 1.832(7) . ? B4 B10 1.837(8) . ? B4 H4 1.05(4) . ? B5 B7 1.805(8) . ? B5 B9 1.845(8) . ? B5 B6 1.850(8) . ? B5 H5 1.05(5) . ? B6 B9 1.747(8) . ? B6 B8 1.781(8) . ? B6 H6 1.1200 . ? B7 B9 1.786(8) . ? B7 B10 1.793(8) . ? B7 H7 1.1200 . ? B8 B10 1.771(8) . ? B8 B9 1.789(8) . ? B8 H8 1.1200 . ? B9 B10 1.733(8) . ? B9 H9 1.1200 . ? B10 H10 1.1200 . ? Cl1 P2 2.041(2) . ? P1 H1P 1.38(4) . ? 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 B1 C1 B3 71.7(4) . . ? B1 C1 B4 112.2(4) . . ? B3 C1 B4 69.1(3) . . ? B1 C1 P1 129.5(3) . . ? B3 C1 P1 119.2(3) . . ? B4 C1 P1 117.7(3) . . ? B2 C2 B6 71.6(4) . . ? B2 C2 B5 113.8(4) . . ? B6 C2 B5 70.0(3) . . ? B2 C2 P2 126.0(4) . . ? B6 C2 P2 121.7(3) . . ? B5 C2 P2 119.9(4) . . ? C6 C3 C4 110.6(4) . . ? C6 C3 C5 109.5(4) . . ? C4 C3 C5 107.2(4) . . ? C6 C3 P1 111.4(3) . . ? C4 C3 P1 107.3(3) . . ? C5 C3 P1 110.7(3) . . ? C3 C4 H4A 109.5 . . ? C3 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C3 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C3 C5 H5A 109.5 . . ? C3 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C3 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C3 C6 H6A 109.5 . . ? C3 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C3 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C10 C7 C9 111.4(4) . . ? C10 C7 C8 110.3(4) . . ? C9 C7 C8 107.3(4) . . ? C10 C7 P1 109.7(3) . . ? C9 C7 P1 111.2(3) . . ? C8 C7 P1 106.8(3) . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C7 C10 H10A 109.5 . . ? C7 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C7 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C12 C11 P2 116.0(4) . . ? C12 C11 H11A 108.3 . . ? P2 C11 H11A 108.3 . . ? C12 C11 H11B 108.3 . . ? P2 C11 H11B 108.3 . . ? H11A C11 H11B 107.4 . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C14 C13 P2 113.1(5) . . ? C14 C13 H13A 109.0 . . ? P2 C13 H13A 109.0 . . ? C14 C13 H13B 109.0 . . ? P2 C13 H13B 109.0 . . ? H13A C13 H13B 107.8 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C1 B1 B7 108.4(4) . . ? C1 B1 B3 56.7(3) . . ? B7 B1 B3 59.6(3) . . ? C1 B1 B5 117.2(4) . . ? B7 B1 B5 56.9(3) . . ? B3 B1 B5 106.6(4) . . ? C1 B1 H1 125(2) . . ? B7 B1 H1 120(3) . . ? B3 B1 H1 132(2) . . ? B5 B1 H1 110(2) . . ? C2 B2 B8 106.6(4) . . ? C2 B2 B6 56.0(3) . . ? B8 B2 B6 59.1(3) . . ? C2 B2 B4 114.9(4) . . ? B8 B2 B4 58.1(3) . . ? B6 B2 B4 106.8(4) . . ? C2 B2 H2 122(3) . . ? B8 B2 H2 123(3) . . ? B6 B2 H2 129(2) . . ? B4 B2 H2 115(3) . . ? C1 B3 B10 109.9(4) . . ? C1 B3 B7 102.6(4) . . ? B10 B3 B7 60.8(3) . . ? C1 B3 B1 51.6(3) . . ? B10 B3 B1 104.5(4) . . ? B7 B3 B1 58.2(3) . . ? C1 B3 B4 55.7(3) . . ? B10 B3 B4 61.4(3) . . ? B7 B3 B4 100.1(4) . . ? B1 B3 B4 90.4(3) . . ? C1 B3 H3 124.2 . . ? B10 B3 H3 118.4 . . ? B7 B3 H3 124.1 . . ? B1 B3 H3 130.8 . . ? B4 B3 H3 130.0 . . ? C1 B4 B8 127.2(4) . . ? C1 B4 B10 105.3(4) . . ? B8 B4 B10 57.7(3) . . ? C1 B4 B3 55.2(3) . . ? B8 B4 B3 109.4(4) . . ? B10 B4 B3 56.8(3) . . ? C1 B4 B2 89.0(3) . . ? B8 B4 B2 54.8(3) . . ? B10 B4 B2 103.2(3) . . ? B3 B4 B2 122.3(4) . . ? C1 B4 H4 117(2) . . ? B8 B4 H4 115(2) . . ? B10 B4 H4 118(2) . . ? B3 B4 H4 116(2) . . ? B2 B4 H4 121(2) . . ? C2 B5 B7 126.1(4) . . ? C2 B5 B9 104.7(4) . . ? B7 B5 B9 58.6(3) . . ? C2 B5 B6 54.9(3) . . ? B7 B5 B6 109.5(4) . . ? B9 B5 B6 56.4(3) . . ? C2 B5 B1 87.4(3) . . ? B7 B5 B1 55.0(3) . . ? B9 B5 B1 103.7(4) . . ? B6 B5 B1 121.0(4) . . ? C2 B5 H5 113(3) . . ? B7 B5 H5 119(3) . . ? B9 B5 H5 122(3) . . ? B6 B5 H5 116(3) . . ? B1 B5 H5 121(3) . . ? C2 B6 B9 109.5(4) . . ? C2 B6 B8 102.8(4) . . ? B9 B6 B8 60.9(3) . . ? C2 B6 B2 52.4(3) . . ? B9 B6 B2 105.1(4) . . ? B8 B6 B2 58.2(3) . . ? C2 B6 B5 55.1(3) . . ? B9 B6 B5 61.7(3) . . ? B8 B6 B5 100.5(4) . . ? B2 B6 B5 91.4(4) . . ? C2 B6 H6 124.4 . . ? B9 B6 H6 118.3 . . ? B8 B6 H6 124.0 . . ? B2 B6 H6 130.0 . . ? B5 B6 H6 129.7 . . ? B1 B7 B9 116.8(4) . . ? B1 B7 B3 62.2(3) . . ? B9 B7 B3 111.8(4) . . ? B1 B7 B10 105.7(4) . . ? B9 B7 B10 57.9(3) . . ? B3 B7 B10 58.4(3) . . ? B1 B7 B5 68.2(3) . . ? B9 B7 B5 61.8(3) . . ? B3 B7 B5 117.8(4) . . ? B10 B7 B5 105.7(4) . . ? B1 B7 H7 116.9 . . ? B9 B7 H7 118.6 . . ? B3 B7 H7 117.9 . . ? B10 B7 H7 127.9 . . ? B5 B7 H7 116.7 . . ? B2 B8 B10 116.0(4) . . ? B2 B8 B6 62.7(3) . . ? B10 B8 B6 111.6(4) . . ? B2 B8 B9 106.8(4) . . ? B10 B8 B9 58.3(3) . . ? B6 B8 B9 58.6(3) . . ? B2 B8 B4 67.0(3) . . ? B10 B8 B4 61.3(3) . . ? B6 B8 B4 116.7(4) . . ? B9 B8 B4 105.8(4) . . ? B2 B8 H8 116.9 . . ? B10 B8 H8 119.0 . . ? B6 B8 H8 118.0 . . ? B9 B8 H8 127.0 . . ? B4 B8 H8 117.7 . . ? B10 B9 B6 115.2(4) . . ? B10 B9 B7 61.3(3) . . ? B6 B9 B7 115.4(4) . . ? B10 B9 B8 60.3(3) . . ? B6 B9 B8 60.5(3) . . ? B7 B9 B8 106.2(4) . . ? B10 B9 B5 106.5(4) . . ? B6 B9 B5 61.9(3) . . ? B7 B9 B5 59.6(3) . . ? B8 B9 B5 100.4(4) . . ? B10 B9 H9 119.3 . . ? B6 B9 H9 115.4 . . ? B7 B9 H9 119.6 . . ? B8 B9 H9 126.2 . . ? B5 B9 H9 125.8 . . ? B9 B10 B3 116.6(4) . . ? B9 B10 B8 61.4(3) . . ? B3 B10 B8 116.9(4) . . ? B9 B10 B7 60.8(3) . . ? B3 B10 B7 60.8(3) . . ? B8 B10 B7 106.7(4) . . ? B9 B10 B4 108.0(4) . . ? B3 B10 B4 61.8(3) . . ? B8 B10 B4 61.0(3) . . ? B7 B10 B4 100.3(4) . . ? B9 B10 H10 118.4 . . ? B3 B10 H10 114.6 . . ? B8 B10 H10 118.7 . . ? B7 B10 H10 126.4 . . ? B4 B10 H10 125.3 . . ? C1 P1 C7 112.0(2) . . ? C1 P1 C3 113.6(2) . . ? C7 P1 C3 115.8(2) . . ? C1 P1 H1P 110.1(17) . . ? C7 P1 H1P 106.1(17) . . ? C3 P1 H1P 97.9(17) . . ? C2 P2 C13 114.0(3) . . ? C2 P2 C11 114.1(2) . . ? C13 P2 C11 110.0(3) . . ? C2 P2 Cl1 109.59(18) . . ? C13 P2 Cl1 104.2(3) . . ? C11 P2 Cl1 103.9(2) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag B3 C1 B1 B7 31.3(4) . . . . ? B4 C1 B1 B7 -26.0(5) . . . . ? P1 C1 B1 B7 144.3(4) . . . . ? B4 C1 B1 B3 -57.3(4) . . . . ? P1 C1 B1 B3 113.1(4) . . . . ? B3 C1 B1 B5 92.8(4) . . . . ? B4 C1 B1 B5 35.5(6) . . . . ? P1 C1 B1 B5 -154.1(3) . . . . ? B6 C2 B2 B8 32.0(4) . . . . ? B5 C2 B2 B8 -25.3(5) . . . . ? P2 C2 B2 B8 148.3(4) . . . . ? B5 C2 B2 B6 -57.3(4) . . . . ? P2 C2 B2 B6 116.3(5) . . . . ? B6 C2 B2 B4 94.0(4) . . . . ? B5 C2 B2 B4 36.8(5) . . . . ? P2 C2 B2 B4 -149.7(4) . . . . ? B1 C1 B3 B10 -93.1(4) . . . . ? B4 C1 B3 B10 30.5(4) . . . . ? P1 C1 B3 B10 141.4(3) . . . . ? B1 C1 B3 B7 -29.8(4) . . . . ? B4 C1 B3 B7 93.7(4) . . . . ? P1 C1 B3 B7 -155.4(3) . . . . ? B4 C1 B3 B1 123.5(4) . . . . ? P1 C1 B3 B1 -125.6(4) . . . . ? B1 C1 B3 B4 -123.5(4) . . . . ? P1 C1 B3 B4 110.9(4) . . . . ? B7 B1 B3 C1 -145.2(4) . . . . ? B5 B1 B3 C1 -111.9(4) . . . . ? C1 B1 B3 B10 104.1(4) . . . . ? B7 B1 B3 B10 -41.1(4) . . . . ? B5 B1 B3 B10 -7.9(5) . . . . ? C1 B1 B3 B7 145.2(4) . . . . ? B5 B1 B3 B7 33.3(3) . . . . ? C1 B1 B3 B4 43.5(3) . . . . ? B7 B1 B3 B4 -101.7(4) . . . . ? B5 B1 B3 B4 -68.4(4) . . . . ? B1 C1 B4 B8 -30.1(6) . . . . ? B3 C1 B4 B8 -88.9(5) . . . . ? P1 C1 B4 B8 158.3(4) . . . . ? B1 C1 B4 B10 30.7(5) . . . . ? B3 C1 B4 B10 -28.1(3) . . . . ? P1 C1 B4 B10 -140.9(3) . . . . ? B1 C1 B4 B3 58.7(4) . . . . ? P1 C1 B4 B3 -112.9(4) . . . . ? B1 C1 B4 B2 -72.7(4) . . . . ? B3 C1 B4 B2 -131.5(4) . . . . ? P1 C1 B4 B2 115.7(3) . . . . ? B10 B3 B4 C1 -147.1(4) . . . . ? B7 B3 B4 C1 -98.5(4) . . . . ? B1 B3 B4 C1 -40.8(3) . . . . ? C1 B3 B4 B8 122.4(4) . . . . ? B10 B3 B4 B8 -24.7(4) . . . . ? B7 B3 B4 B8 23.9(5) . . . . ? B1 B3 B4 B8 81.6(4) . . . . ? C1 B3 B4 B10 147.1(4) . . . . ? B7 B3 B4 B10 48.7(3) . . . . ? B1 B3 B4 B10 106.3(4) . . . . ? C1 B3 B4 B2 62.4(4) . . . . ? B10 B3 B4 B2 -84.8(4) . . . . ? B7 B3 B4 B2 -36.1(5) . . . . ? B1 B3 B4 B2 21.6(5) . . . . ? C2 B2 B4 C1 44.0(5) . . . . ? B8 B2 B4 C1 138.7(4) . . . . ? B6 B2 B4 C1 103.7(4) . . . . ? C2 B2 B4 B8 -94.7(5) . . . . ? B6 B2 B4 B8 -35.0(4) . . . . ? C2 B2 B4 B10 -61.5(5) . . . . ? B8 B2 B4 B10 33.2(3) . . . . ? B6 B2 B4 B10 -1.8(5) . . . . ? C2 B2 B4 B3 -2.7(6) . . . . ? B8 B2 B4 B3 92.1(5) . . . . ? B6 B2 B4 B3 57.0(5) . . . . ? B2 C2 B5 B7 -31.4(7) . . . . ? B6 C2 B5 B7 -89.6(5) . . . . ? P2 C2 B5 B7 154.6(4) . . . . ? B2 C2 B5 B9 30.1(5) . . . . ? B6 C2 B5 B9 -28.0(4) . . . . ? P2 C2 B5 B9 -143.8(3) . . . . ? B2 C2 B5 B6 58.1(4) . . . . ? P2 C2 B5 B6 -115.8(4) . . . . ? B2 C2 B5 B1 -73.3(4) . . . . ? B6 C2 B5 B1 -131.5(4) . . . . ? P2 C2 B5 B1 112.7(4) . . . . ? C1 B1 B5 C2 43.8(5) . . . . ? B7 B1 B5 C2 138.8(4) . . . . ? B3 B1 B5 C2 104.4(4) . . . . ? C1 B1 B5 B7 -95.1(5) . . . . ? B3 B1 B5 B7 -34.4(4) . . . . ? C1 B1 B5 B9 -60.7(5) . . . . ? B7 B1 B5 B9 34.3(4) . . . . ? B3 B1 B5 B9 -0.1(5) . . . . ? C1 B1 B5 B6 -1.9(7) . . . . ? B7 B1 B5 B6 93.1(5) . . . . ? B3 B1 B5 B6 58.7(5) . . . . ? B2 C2 B6 B9 -94.4(4) . . . . ? B5 C2 B6 B9 30.6(4) . . . . ? P2 C2 B6 B9 144.1(4) . . . . ? B2 C2 B6 B8 -31.0(4) . . . . ? B5 C2 B6 B8 94.0(4) . . . . ? P2 C2 B6 B8 -152.5(3) . . . . ? B5 C2 B6 B2 125.0(4) . . . . ? P2 C2 B6 B2 -121.5(4) . . . . ? B2 C2 B6 B5 -125.0(4) . . . . ? P2 C2 B6 B5 113.5(4) . . . . ? B8 B2 B6 C2 -143.7(4) . . . . ? B4 B2 B6 C2 -109.1(4) . . . . ? C2 B2 B6 B9 103.2(4) . . . . ? B8 B2 B6 B9 -40.6(4) . . . . ? B4 B2 B6 B9 -5.9(5) . . . . ? C2 B2 B6 B8 143.7(4) . . . . ? B4 B2 B6 B8 34.6(3) . . . . ? C2 B2 B6 B5 42.2(3) . . . . ? B8 B2 B6 B5 -101.5(4) . . . . ? B4 B2 B6 B5 -66.9(4) . . . . ? B7 B5 B6 C2 121.0(5) . . . . ? B9 B5 B6 C2 147.0(4) . . . . ? B1 B5 B6 C2 60.9(4) . . . . ? C2 B5 B6 B9 -147.0(4) . . . . ? B7 B5 B6 B9 -25.9(4) . . . . ? B1 B5 B6 B9 -86.1(5) . . . . ? C2 B5 B6 B8 -98.3(4) . . . . ? B7 B5 B6 B8 22.7(5) . . . . ? B9 B5 B6 B8 48.6(3) . . . . ? B1 B5 B6 B8 -37.5(5) . . . . ? C2 B5 B6 B2 -40.5(3) . . . . ? B7 B5 B6 B2 80.5(4) . . . . ? B9 B5 B6 B2 106.5(4) . . . . ? B1 B5 B6 B2 20.4(5) . . . . ? C1 B1 B7 B9 71.6(5) . . . . ? B3 B1 B7 B9 101.7(5) . . . . ? B5 B1 B7 B9 -39.4(4) . . . . ? C1 B1 B7 B3 -30.2(4) . . . . ? B5 B1 B7 B3 -141.1(4) . . . . ? C1 B1 B7 B10 10.0(5) . . . . ? B3 B1 B7 B10 40.2(3) . . . . ? B5 B1 B7 B10 -101.0(4) . . . . ? C1 B1 B7 B5 110.9(4) . . . . ? B3 B1 B7 B5 141.1(4) . . . . ? C1 B3 B7 B1 27.3(3) . . . . ? B10 B3 B7 B1 133.2(4) . . . . ? B4 B3 B7 B1 84.1(4) . . . . ? C1 B3 B7 B9 -82.5(4) . . . . ? B10 B3 B7 B9 23.4(4) . . . . ? B1 B3 B7 B9 -109.8(4) . . . . ? B4 B3 B7 B9 -25.7(5) . . . . ? C1 B3 B7 B10 -105.9(4) . . . . ? B1 B3 B7 B10 -133.2(4) . . . . ? B4 B3 B7 B10 -49.0(3) . . . . ? C1 B3 B7 B5 -13.9(5) . . . . ? B10 B3 B7 B5 92.0(5) . . . . ? B1 B3 B7 B5 -41.2(4) . . . . ? B4 B3 B7 B5 43.0(5) . . . . ? C2 B5 B7 B1 -54.5(5) . . . . ? B9 B5 B7 B1 -140.0(4) . . . . ? B6 B5 B7 B1 -114.8(4) . . . . ? C2 B5 B7 B9 85.5(5) . . . . ? B6 B5 B7 B9 25.3(4) . . . . ? B1 B5 B7 B9 140.0(4) . . . . ? C2 B5 B7 B3 -15.7(7) . . . . ? B9 B5 B7 B3 -101.2(5) . . . . ? B6 B5 B7 B3 -75.9(5) . . . . ? B1 B5 B7 B3 38.8(4) . . . . ? C2 B5 B7 B10 46.5(6) . . . . ? B9 B5 B7 B10 -39.0(4) . . . . ? B6 B5 B7 B10 -13.8(5) . . . . ? B1 B5 B7 B10 101.0(4) . . . . ? C2 B2 B8 B10 71.4(5) . . . . ? B6 B2 B8 B10 102.1(5) . . . . ? B4 B2 B8 B10 -38.0(4) . . . . ? C2 B2 B8 B6 -30.8(4) . . . . ? B4 B2 B8 B6 -140.2(4) . . . . ? C2 B2 B8 B9 9.0(5) . . . . ? B6 B2 B8 B9 39.8(4) . . . . ? B4 B2 B8 B9 -100.4(4) . . . . ? C2 B2 B8 B4 109.4(4) . . . . ? B6 B2 B8 B4 140.2(4) . . . . ? C2 B6 B8 B2 28.8(3) . . . . ? B9 B6 B8 B2 134.1(4) . . . . ? B5 B6 B8 B2 85.0(4) . . . . ? C2 B6 B8 B10 -80.3(5) . . . . ? B9 B6 B8 B10 25.0(4) . . . . ? B2 B6 B8 B10 -109.0(4) . . . . ? B5 B6 B8 B10 -24.0(5) . . . . ? C2 B6 B8 B9 -105.3(4) . . . . ? B2 B6 B8 B9 -134.1(4) . . . . ? B5 B6 B8 B9 -49.1(3) . . . . ? C2 B6 B8 B4 -12.6(5) . . . . ? B9 B6 B8 B4 92.8(5) . . . . ? B2 B6 B8 B4 -41.3(4) . . . . ? B5 B6 B8 B4 43.7(5) . . . . ? C1 B4 B8 B2 -55.9(5) . . . . ? B10 B4 B8 B2 -140.8(4) . . . . ? B3 B4 B8 B2 -116.4(4) . . . . ? C1 B4 B8 B10 84.9(5) . . . . ? B3 B4 B8 B10 24.5(4) . . . . ? B2 B4 B8 B10 140.8(4) . . . . ? C1 B4 B8 B6 -16.3(7) . . . . ? B10 B4 B8 B6 -101.2(5) . . . . ? B3 B4 B8 B6 -76.8(5) . . . . ? B2 B4 B8 B6 39.6(4) . . . . ? C1 B4 B8 B9 46.0(6) . . . . ? B10 B4 B8 B9 -38.9(4) . . . . ? B3 B4 B8 B9 -14.5(5) . . . . ? B2 B4 B8 B9 101.9(4) . . . . ? C2 B6 B9 B10 67.7(5) . . . . ? B8 B6 B9 B10 -26.4(4) . . . . ? B2 B6 B9 B10 12.8(6) . . . . ? B5 B6 B9 B10 96.0(5) . . . . ? C2 B6 B9 B7 -0.9(6) . . . . ? B8 B6 B9 B7 -95.0(4) . . . . ? B2 B6 B9 B7 -55.8(5) . . . . ? B5 B6 B9 B7 27.4(4) . . . . ? C2 B6 B9 B8 94.1(4) . . . . ? B2 B6 B9 B8 39.2(4) . . . . ? B5 B6 B9 B8 122.4(4) . . . . ? C2 B6 B9 B5 -28.3(4) . . . . ? B8 B6 B9 B5 -122.4(4) . . . . ? B2 B6 B9 B5 -83.2(4) . . . . ? B1 B7 B9 B10 -92.4(5) . . . . ? B3 B7 B9 B10 -23.5(4) . . . . ? B5 B7 B9 B10 -134.3(4) . . . . ? B1 B7 B9 B6 13.8(6) . . . . ? B3 B7 B9 B6 82.6(5) . . . . ? B10 B7 B9 B6 106.2(5) . . . . ? B5 B7 B9 B6 -28.1(4) . . . . ? B1 B7 B9 B8 -50.8(5) . . . . ? B3 B7 B9 B8 18.1(5) . . . . ? B10 B7 B9 B8 41.6(4) . . . . ? B5 B7 B9 B8 -92.7(4) . . . . ? B1 B7 B9 B5 41.9(4) . . . . ? B3 B7 B9 B5 110.8(4) . . . . ? B10 B7 B9 B5 134.3(4) . . . . ? B2 B8 B9 B10 110.6(4) . . . . ? B6 B8 B9 B10 152.4(4) . . . . ? B4 B8 B9 B10 40.4(4) . . . . ? B2 B8 B9 B6 -41.8(4) . . . . ? B10 B8 B9 B6 -152.4(4) . . . . ? B4 B8 B9 B6 -112.1(4) . . . . ? B2 B8 B9 B7 68.5(5) . . . . ? B10 B8 B9 B7 -42.1(4) . . . . ? B6 B8 B9 B7 110.4(4) . . . . ? B4 B8 B9 B7 -1.7(5) . . . . ? B2 B8 B9 B5 7.4(5) . . . . ? B10 B8 B9 B5 -103.2(4) . . . . ? B6 B8 B9 B5 49.2(3) . . . . ? B4 B8 B9 B5 -62.8(4) . . . . ? C2 B5 B9 B10 -82.8(5) . . . . ? B7 B5 B9 B10 40.9(4) . . . . ? B6 B5 B9 B10 -110.2(4) . . . . ? B1 B5 B9 B10 8.1(5) . . . . ? C2 B5 B9 B6 27.5(4) . . . . ? B7 B5 B9 B6 151.1(4) . . . . ? B1 B5 B9 B6 118.4(4) . . . . ? C2 B5 B9 B7 -123.6(4) . . . . ? B6 B5 B9 B7 -151.1(4) . . . . ? B1 B5 B9 B7 -32.8(3) . . . . ? C2 B5 B9 B8 -20.8(5) . . . . ? B7 B5 B9 B8 102.8(4) . . . . ? B6 B5 B9 B8 -48.3(3) . . . . ? B1 B5 B9 B8 70.1(4) . . . . ? B6 B9 B10 B3 -81.2(5) . . . . ? B7 B9 B10 B3 25.1(4) . . . . ? B8 B9 B10 B3 -107.7(5) . . . . ? B5 B9 B10 B3 -15.0(6) . . . . ? B6 B9 B10 B8 26.4(4) . . . . ? B7 B9 B10 B8 132.8(4) . . . . ? B5 B9 B10 B8 92.7(4) . . . . ? B6 B9 B10 B7 -106.3(5) . . . . ? B8 B9 B10 B7 -132.8(4) . . . . ? B5 B9 B10 B7 -40.1(4) . . . . ? B6 B9 B10 B4 -14.4(6) . . . . ? B7 B9 B10 B4 92.0(4) . . . . ? B8 B9 B10 B4 -40.8(4) . . . . ? B5 B9 B10 B4 51.9(5) . . . . ? C1 B3 B10 B9 68.6(5) . . . . ? B7 B3 B10 B9 -25.1(4) . . . . ? B1 B3 B10 B9 14.6(5) . . . . ? B4 B3 B10 B9 97.0(5) . . . . ? C1 B3 B10 B8 -1.2(6) . . . . ? B7 B3 B10 B8 -94.9(4) . . . . ? B1 B3 B10 B8 -55.1(5) . . . . ? B4 B3 B10 B8 27.3(4) . . . . ? C1 B3 B10 B7 93.7(4) . . . . ? B1 B3 B10 B7 39.8(3) . . . . ? B4 B3 B10 B7 122.2(4) . . . . ? C1 B3 B10 B4 -28.5(4) . . . . ? B7 B3 B10 B4 -122.2(4) . . . . ? B1 B3 B10 B4 -82.4(4) . . . . ? B2 B8 B10 B9 -94.4(5) . . . . ? B6 B8 B10 B9 -25.1(4) . . . . ? B4 B8 B10 B9 -134.7(4) . . . . ? B2 B8 B10 B3 12.8(6) . . . . ? B6 B8 B10 B3 82.1(5) . . . . ? B9 B8 B10 B3 107.2(5) . . . . ? B4 B8 B10 B3 -27.5(4) . . . . ? B2 B8 B10 B7 -52.4(5) . . . . ? B6 B8 B10 B7 16.9(5) . . . . ? B9 B8 B10 B7 42.0(4) . . . . ? B4 B8 B10 B7 -92.7(4) . . . . ? B2 B8 B10 B4 40.3(4) . . . . ? B6 B8 B10 B4 109.5(4) . . . . ? B9 B8 B10 B4 134.7(4) . . . . ? B1 B7 B10 B9 112.1(4) . . . . ? B3 B7 B10 B9 154.2(4) . . . . ? B5 B7 B10 B9 41.0(4) . . . . ? B1 B7 B10 B3 -42.1(4) . . . . ? B9 B7 B10 B3 -154.2(4) . . . . ? B5 B7 B10 B3 -113.3(4) . . . . ? B1 B7 B10 B8 69.9(4) . . . . ? B9 B7 B10 B8 -42.3(4) . . . . ? B3 B7 B10 B8 111.9(4) . . . . ? B5 B7 B10 B8 -1.3(5) . . . . ? B1 B7 B10 B4 7.2(4) . . . . ? B9 B7 B10 B4 -104.9(4) . . . . ? B3 B7 B10 B4 49.3(3) . . . . ? B5 B7 B10 B4 -64.0(4) . . . . ? C1 B4 B10 B9 -83.7(4) . . . . ? B8 B4 B10 B9 41.0(4) . . . . ? B3 B4 B10 B9 -111.1(4) . . . . ? B2 B4 B10 B9 9.0(5) . . . . ? C1 B4 B10 B3 27.5(3) . . . . ? B8 B4 B10 B3 152.2(4) . . . . ? B2 B4 B10 B3 120.2(4) . . . . ? C1 B4 B10 B8 -124.7(4) . . . . ? B3 B4 B10 B8 -152.2(4) . . . . ? B2 B4 B10 B8 -32.0(3) . . . . ? C1 B4 B10 B7 -21.2(4) . . . . ? B8 B4 B10 B7 103.5(4) . . . . ? B3 B4 B10 B7 -48.7(3) . . . . ? B2 B4 B10 B7 71.5(4) . . . . ? B1 C1 P1 C7 116.5(4) . . . . ? B3 C1 P1 C7 -153.9(3) . . . . ? B4 C1 P1 C7 -73.5(4) . . . . ? B1 C1 P1 C3 -17.0(5) . . . . ? B3 C1 P1 C3 72.6(4) . . . . ? B4 C1 P1 C3 152.9(3) . . . . ? C10 C7 P1 C1 -56.4(4) . . . . ? C9 C7 P1 C1 179.9(3) . . . . ? C8 C7 P1 C1 63.1(3) . . . . ? C10 C7 P1 C3 76.0(4) . . . . ? C9 C7 P1 C3 -47.6(4) . . . . ? C8 C7 P1 C3 -164.4(3) . . . . ? C6 C3 P1 C1 73.1(4) . . . . ? C4 C3 P1 C1 -48.1(4) . . . . ? C5 C3 P1 C1 -164.8(3) . . . . ? C6 C3 P1 C7 -58.6(4) . . . . ? C4 C3 P1 C7 -179.8(3) . . . . ? C5 C3 P1 C7 63.5(4) . . . . ? B2 C2 P2 C13 -4.8(6) . . . . ? B6 C2 P2 C13 84.6(5) . . . . ? B5 C2 P2 C13 168.4(4) . . . . ? B2 C2 P2 C11 -132.5(4) . . . . ? B6 C2 P2 C11 -43.0(5) . . . . ? B5 C2 P2 C11 40.7(5) . . . . ? B2 C2 P2 Cl1 111.6(4) . . . . ? B6 C2 P2 Cl1 -159.0(3) . . . . ? B5 C2 P2 Cl1 -75.3(4) . . . . ? C14 C13 P2 C2 -67.2(5) . . . . ? C14 C13 P2 C11 62.5(5) . . . . ? C14 C13 P2 Cl1 173.4(4) . . . . ? C12 C11 P2 C2 -175.6(4) . . . . ? C12 C11 P2 C13 54.7(6) . . . . ? C12 C11 P2 Cl1 -56.3(5) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 24.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.535 _refine_diff_density_min -0.618 _refine_diff_density_rms 0.076 #===END data_4 _database_code_depnum_ccdc_archive 'CCDC 671422' _audit_creation_method SHELXL-97 _chemical_formula_moiety 'C22 H50 B10 P2' _chemical_formula_sum 'C22 H50 B10 P2' _chemical_formula_weight 484.66 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' P P 0.1023 0.0942 '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 21/c' _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 9.936(2) _cell_length_b 17.900(4) _cell_length_c 16.742(3) _cell_angle_alpha 90.00 _cell_angle_beta 106.23(3) _cell_angle_gamma 90.00 _cell_volume 2859.0(10) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 13943 _cell_measurement_theta_min 2.28 _cell_measurement_theta_max 27.48 _exptl_crystal_description block _exptl_crystal_colour 'pale yellow' _exptl_crystal_size_max 0.34 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.18 _exptl_crystal_density_diffrn 1.126 _exptl_crystal_density_method none _exptl_crystal_F_000 1048 _exptl_absorpt_coefficient_mu 0.164 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.83 _exptl_absorpt_correction_T_max 0.97 _exptl_absorpt_process_details 'SADABS V2.10 (Bruker AXS 2003)' _diffrn_ambient_temperature 100 _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 8.366 _diffrn_detector_type 'Bruker-AXS SMART APEX' _diffrn_measurement_details 'frames, 0.3\% width' _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker-AXS D8' _diffrn_measurement_method '\w scans' _diffrn_measurement_specimen_support 'glass fibre' _diffrn_radiation_collimation monocap _diffrn_radiation_monochromator graphite _diffrn_radiation_probe X-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71074 _diffrn_source 'sealed X-ray tube' _diffrn_source_current 40 _diffrn_source_power 2 _diffrn_source_target Mo _diffrn_source_voltage 50 _diffrn_standards_decay_% 0 _diffrn_reflns_number 31046 _diffrn_reflns_av_R_equivalents 0.0384 _diffrn_reflns_av_sigmaI/netI 0.0293 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.13 _diffrn_reflns_theta_max 27.48 _reflns_number_total 6552 _reflns_number_gt 5875 _reflns_threshold_expression >2\s(I) _computing_data_collection 'SMART v5.628 (Bruker-AXS, 1997-2002)' _computing_cell_refinement 'SMART v5.628 (Bruker-AXS, 1997-2002)' _computing_data_reduction ; SAINT v7.06A (Bruker-AXS, 1997-2003) & SHELXTL v6.14 (Bruker-AXS, 2003) ; _computing_structure_solution 'SHELXS V6.12 (Bruker 2001)' _computing_structure_refinement 'SHELXL V6.12 (Bruker 2001)' _computing_molecular_graphics 'Bruker SHELXTL V6.14 (Bruker AXS, 2003)' _computing_publication_material 'Bruker SHELXTL V6.14 (Bruker AXS, 2003)' _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^)+(0.0589P)^2^+0.1854P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_number_reflns 6552 _refine_ls_number_parameters 323 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0391 _refine_ls_R_factor_gt 0.0349 _refine_ls_wR_factor_ref 0.1085 _refine_ls_wR_factor_gt 0.1052 _refine_ls_goodness_of_fit_ref 1.300 _refine_ls_restrained_S_all 1.300 _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 P1 P 0.82880(3) 0.164941(15) 0.128505(17) 0.01072(9) Uani 1 1 d . . . P2 P 1.07108(3) 0.204022(15) 0.302006(17) 0.01100(9) Uani 1 1 d . . . B1 B 0.66810(13) 0.07970(7) 0.24581(8) 0.0142(2) Uani 1 1 d . . . H1 H 0.5594 0.0939 0.2075 0.017 Uiso 1 1 calc R . . B2 B 0.77282(14) 0.01419(7) 0.21211(8) 0.0146(2) Uani 1 1 d . . . H2 H 0.7339 -0.0152 0.1509 0.018 Uiso 1 1 calc R . . B3 B 0.70751(14) -0.00757(7) 0.29726(8) 0.0173(3) Uani 1 1 d . . . H3 H 0.6254 -0.0513 0.2933 0.021 Uiso 1 1 calc R . . B4 B 0.71261(13) 0.07654(7) 0.35564(8) 0.0158(3) Uani 1 1 d . . . H4 H 0.6338 0.0893 0.3902 0.019 Uiso 1 1 calc R . . B5 B 0.78266(13) 0.14806(7) 0.30546(8) 0.0131(2) Uani 1 1 d . . . H5 H 0.7516 0.2082 0.3059 0.016 Uiso 1 1 calc R . . B6 B 0.95086(13) 0.04247(7) 0.25152(8) 0.0131(2) Uani 1 1 d . . . H6 H 1.0298 0.0332 0.2161 0.016 Uiso 1 1 calc R . . B7 B 0.88394(14) -0.03128(7) 0.30013(8) 0.0162(3) Uani 1 1 d . . . H7 H 0.9189 -0.0905 0.2974 0.019 Uiso 1 1 calc R . . B8 B 0.84429(14) 0.00623(7) 0.38956(8) 0.0162(3) Uani 1 1 d . . . H8 H 0.8516 -0.0284 0.4463 0.019 Uiso 1 1 calc R . . B9 B 0.89086(13) 0.10181(7) 0.39555(8) 0.0138(2) Uani 1 1 d . . . H9 H 0.9297 0.1310 0.4569 0.017 Uiso 1 1 calc R . . B10 B 0.99544(13) 0.03648(7) 0.36208(8) 0.0137(2) Uani 1 1 d . . . H10 H 1.1037 0.0220 0.4008 0.016 Uiso 1 1 calc R . . C1 C 0.81620(11) 0.10715(6) 0.22055(7) 0.0112(2) Uani 1 1 d . . . C2 C 0.95459(11) 0.12117(6) 0.31178(7) 0.0112(2) Uani 1 1 d . . . C3 C 0.71728(12) 0.10757(6) 0.04159(7) 0.0126(2) Uani 1 1 d . . . H3A H 0.6427 0.0818 0.0609 0.015 Uiso 1 1 calc R . . C4 C 0.81462(12) 0.04871(6) 0.01908(7) 0.0150(2) Uani 1 1 d . . . H4A H 0.8910 0.0745 0.0028 0.018 Uiso 1 1 calc R . . H4B H 0.8577 0.0178 0.0687 0.018 Uiso 1 1 calc R . . C5 C 0.73560(13) -0.00194(7) -0.05196(7) 0.0193(3) Uani 1 1 d . . . H5A H 0.8017 -0.0380 -0.0653 0.023 Uiso 1 1 calc R . . H5B H 0.6635 -0.0306 -0.0344 0.023 Uiso 1 1 calc R . . C6 C 0.66552(13) 0.04391(7) -0.12912(7) 0.0195(3) Uani 1 1 d . . . H6A H 0.6098 0.0106 -0.1733 0.023 Uiso 1 1 calc R . . H6B H 0.7381 0.0684 -0.1503 0.023 Uiso 1 1 calc R . . C7 C 0.57011(12) 0.10305(7) -0.10825(7) 0.0175(2) Uani 1 1 d . . . H7A H 0.4921 0.0781 -0.0927 0.021 Uiso 1 1 calc R . . H7B H 0.5292 0.1340 -0.1582 0.021 Uiso 1 1 calc R . . C8 C 0.64906(12) 0.15373(6) -0.03672(7) 0.0139(2) Uani 1 1 d . . . H8A H 0.5831 0.1903 -0.0241 0.017 Uiso 1 1 calc R . . H8B H 0.7224 0.1818 -0.0537 0.017 Uiso 1 1 calc R . . C9 C 0.73516(11) 0.25279(6) 0.13839(7) 0.0124(2) Uani 1 1 d . . . H9A H 0.7821 0.2713 0.1958 0.015 Uiso 1 1 calc R . . C10 C 0.57857(12) 0.25284(6) 0.13240(7) 0.0143(2) Uani 1 1 d . . . H10A H 0.5605 0.2176 0.1738 0.017 Uiso 1 1 calc R . . H10B H 0.5246 0.2357 0.0764 0.017 Uiso 1 1 calc R . . C11 C 0.52977(13) 0.33122(6) 0.14828(8) 0.0184(2) Uani 1 1 d . . . H11A H 0.4273 0.3305 0.1405 0.022 Uiso 1 1 calc R . . H11B H 0.5759 0.3457 0.2066 0.022 Uiso 1 1 calc R . . C12 C 0.56397(13) 0.38905(6) 0.08980(8) 0.0207(3) Uani 1 1 d . . . H12A H 0.5102 0.3776 0.0318 0.025 Uiso 1 1 calc R . . H12B H 0.5355 0.4392 0.1039 0.025 Uiso 1 1 calc R . . C13 C 0.72010(13) 0.38923(6) 0.09662(8) 0.0186(2) Uani 1 1 d . . . H13A H 0.7731 0.4059 0.1530 0.022 Uiso 1 1 calc R . . H13B H 0.7387 0.4251 0.0560 0.022 Uiso 1 1 calc R . . C14 C 0.77064(12) 0.31163(6) 0.08010(7) 0.0151(2) Uani 1 1 d . . . H14A H 0.8733 0.3128 0.0886 0.018 Uiso 1 1 calc R . . H14B H 0.7257 0.2975 0.0215 0.018 Uiso 1 1 calc R . . C15 C 1.11772(12) 0.25207(6) 0.40790(7) 0.0141(2) Uani 1 1 d . . . C16 C 0.98169(12) 0.28155(7) 0.42324(7) 0.0178(2) Uani 1 1 d . . . H16A H 1.0043 0.3100 0.4753 0.027 Uiso 1 1 calc R . . H16B H 0.9209 0.2394 0.4272 0.027 Uiso 1 1 calc R . . H16C H 0.9331 0.3140 0.3770 0.027 Uiso 1 1 calc R . . C17 C 1.19920(14) 0.32437(7) 0.40044(8) 0.0219(3) Uani 1 1 d . . . H17A H 1.1555 0.3484 0.3469 0.033 Uiso 1 1 calc R . . H17B H 1.2967 0.3118 0.4040 0.033 Uiso 1 1 calc R . . H17C H 1.1969 0.3586 0.4457 0.033 Uiso 1 1 calc R . . C18 C 1.20295(13) 0.20629(7) 0.48216(7) 0.0183(2) Uani 1 1 d . . . H18A H 1.2173 0.2357 0.5332 0.027 Uiso 1 1 calc R . . H18B H 1.2941 0.1935 0.4739 0.027 Uiso 1 1 calc R . . H18C H 1.1521 0.1603 0.4868 0.027 Uiso 1 1 calc R . . C19 C 1.23801(12) 0.16316(6) 0.28291(7) 0.0143(2) Uani 1 1 d . . . C20 C 1.35590(12) 0.22174(7) 0.30749(8) 0.0204(3) Uani 1 1 d . . . H20A H 1.3915 0.2241 0.3682 0.031 Uiso 1 1 calc R . . H20B H 1.3190 0.2708 0.2860 0.031 Uiso 1 1 calc R . . H20C H 1.4321 0.2077 0.2839 0.031 Uiso 1 1 calc R . . C21 C 1.29652(12) 0.08961(7) 0.32564(8) 0.0177(2) Uani 1 1 d . . . H21A H 1.3859 0.0783 0.3143 0.027 Uiso 1 1 calc R . . H21B H 1.2297 0.0492 0.3042 0.027 Uiso 1 1 calc R . . H21C H 1.3113 0.0944 0.3858 0.027 Uiso 1 1 calc R . . C22 C 1.20694(13) 0.15488(7) 0.18793(7) 0.0185(2) Uani 1 1 d . . . H22A H 1.2922 0.1391 0.1742 0.028 Uiso 1 1 calc R . . H22B H 1.1754 0.2029 0.1612 0.028 Uiso 1 1 calc R . . H22C H 1.1334 0.1174 0.1680 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 P1 0.01050(15) 0.01137(15) 0.00950(15) 0.00011(9) 0.00150(11) -0.00018(10) P2 0.01004(15) 0.01161(15) 0.01088(15) -0.00146(10) 0.00215(11) -0.00086(10) B1 0.0113(6) 0.0167(6) 0.0137(6) 0.0014(5) 0.0018(5) -0.0026(5) B2 0.0150(6) 0.0121(6) 0.0146(6) 0.0011(5) 0.0006(5) -0.0023(5) B3 0.0169(6) 0.0177(6) 0.0153(6) 0.0040(5) 0.0013(5) -0.0044(5) B4 0.0128(6) 0.0202(6) 0.0136(6) 0.0028(5) 0.0024(5) -0.0019(5) B5 0.0106(6) 0.0168(6) 0.0116(6) 0.0003(5) 0.0027(5) 0.0002(5) B6 0.0136(6) 0.0109(5) 0.0124(6) -0.0004(4) -0.0001(5) 0.0009(4) B7 0.0183(6) 0.0130(6) 0.0147(6) 0.0023(5) 0.0004(5) -0.0013(5) B8 0.0163(6) 0.0168(6) 0.0138(6) 0.0033(5) 0.0017(5) -0.0022(5) B9 0.0126(6) 0.0171(6) 0.0114(6) 0.0017(5) 0.0030(5) 0.0000(5) B10 0.0150(6) 0.0131(6) 0.0114(6) 0.0014(5) 0.0009(5) 0.0005(5) C1 0.0100(5) 0.0124(5) 0.0096(5) 0.0002(4) 0.0000(4) -0.0006(4) C2 0.0104(5) 0.0128(5) 0.0092(5) 0.0007(4) 0.0008(4) 0.0009(4) C3 0.0124(5) 0.0133(5) 0.0111(5) -0.0012(4) 0.0015(4) -0.0004(4) C4 0.0158(5) 0.0150(5) 0.0126(5) -0.0016(4) 0.0015(4) 0.0016(4) C5 0.0236(6) 0.0153(5) 0.0165(6) -0.0041(4) 0.0016(5) 0.0011(5) C6 0.0219(6) 0.0200(6) 0.0135(5) -0.0057(4) -0.0001(5) 0.0002(5) C7 0.0165(6) 0.0202(6) 0.0123(5) -0.0020(4) -0.0018(4) 0.0006(4) C8 0.0139(5) 0.0152(5) 0.0112(5) -0.0008(4) 0.0014(4) 0.0007(4) C9 0.0137(5) 0.0112(5) 0.0115(5) -0.0003(4) 0.0023(4) 0.0004(4) C10 0.0140(5) 0.0133(5) 0.0152(5) -0.0005(4) 0.0035(4) 0.0008(4) C11 0.0180(6) 0.0171(6) 0.0202(6) -0.0034(4) 0.0056(5) 0.0032(4) C12 0.0218(6) 0.0137(5) 0.0251(6) -0.0005(5) 0.0038(5) 0.0026(5) C13 0.0222(6) 0.0118(5) 0.0195(6) -0.0001(4) 0.0020(5) -0.0018(4) C14 0.0163(6) 0.0130(5) 0.0156(5) 0.0006(4) 0.0041(4) -0.0014(4) C15 0.0142(5) 0.0143(5) 0.0129(5) -0.0038(4) 0.0023(4) -0.0013(4) C16 0.0187(6) 0.0168(5) 0.0176(6) -0.0047(4) 0.0047(5) 0.0024(4) C17 0.0244(7) 0.0164(6) 0.0246(7) -0.0075(5) 0.0062(5) -0.0065(5) C18 0.0168(6) 0.0228(6) 0.0127(5) -0.0030(4) -0.0001(5) 0.0012(5) C19 0.0108(5) 0.0182(5) 0.0141(5) -0.0033(4) 0.0039(4) -0.0013(4) C20 0.0143(6) 0.0250(6) 0.0229(6) -0.0053(5) 0.0070(5) -0.0056(5) C21 0.0116(5) 0.0200(6) 0.0208(6) -0.0026(5) 0.0031(5) 0.0022(4) C22 0.0161(6) 0.0247(6) 0.0162(6) -0.0039(5) 0.0071(5) -0.0008(5) _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 P1 C9 1.8580(11) . yes P1 C3 1.8704(12) . yes P1 C1 1.8891(11) . yes P2 C15 1.9075(12) . yes P2 C2 1.9162(11) . yes P2 C19 1.9195(12) . yes B1 C1 1.7127(16) . yes B1 B2 1.7618(19) . ? B1 B4 1.7678(18) . ? B1 B3 1.7741(18) . ? B1 B5 1.7762(18) . ? B1 H1 1.1200 . ? B2 C1 1.7149(16) . yes B2 B3 1.7670(19) . ? B2 B7 1.7730(19) . ? B2 B6 1.7800(19) . ? B2 H2 1.1200 . ? B3 B8 1.7669(19) . ? B3 B4 1.7881(19) . ? B3 B7 1.791(2) . ? B3 H3 1.1200 . ? B4 B9 1.7681(19) . ? B4 B5 1.7765(18) . ? B4 B8 1.7898(19) . ? B4 H4 1.1200 . ? B5 C1 1.7125(16) . yes B5 C2 1.7493(17) . yes B5 B9 1.7915(18) . ? B5 H5 1.1200 . ? B6 C2 1.7271(16) . yes B6 C1 1.7355(16) . yes B6 B7 1.7747(18) . ? B6 B10 1.7820(18) . ? B6 H6 1.1200 . ? B7 B10 1.7698(18) . ? B7 B8 1.7826(19) . ? B7 H7 1.1200 . ? B8 B9 1.7679(18) . ? B8 B10 1.7738(19) . ? B8 H8 1.1200 . ? B9 C2 1.7275(17) . yes B9 B10 1.7569(18) . ? B9 H9 1.1200 . ? B10 C2 1.7265(16) . yes B10 H10 1.1200 . ? C1 C2 1.7642(16) . yes C3 C8 1.5376(15) . ? C3 C4 1.5464(15) . ? C3 H3A 1.0000 . ? C4 C5 1.5268(15) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C6 1.5247(17) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 C7 1.5254(16) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 C8 1.5321(15) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C10 1.5308(16) . ? C9 C14 1.5421(15) . ? C9 H9A 1.0000 . ? C10 C11 1.5319(15) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 C12 1.5269(17) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 C13 1.5233(18) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.5283(16) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C18 1.5316(16) . ? C15 C16 1.5380(16) . ? C15 C17 1.5500(16) . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 C21 1.5333(16) . ? C19 C22 1.5400(16) . ? C19 C20 1.5399(16) . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 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 C9 P1 C3 109.36(5) . . yes C9 P1 C1 103.99(5) . . yes C3 P1 C1 100.03(5) . . yes C15 P2 C2 105.38(5) . . yes C15 P2 C19 109.26(6) . . yes C2 P2 C19 106.86(5) . . yes C1 B1 B2 59.13(7) . . ? C1 B1 B4 106.47(9) . . ? B2 B1 B4 108.26(9) . . ? C1 B1 B3 106.52(9) . . ? B2 B1 B3 59.96(8) . . ? B4 B1 B3 60.64(7) . . ? C1 B1 B5 58.76(7) . . ? B2 B1 B5 107.19(9) . . ? B4 B1 B5 60.17(7) . . ? B3 B1 B5 108.29(9) . . ? C1 B1 H1 123.4 . . ? B2 B1 H1 121.9 . . ? B4 B1 H1 121.6 . . ? B3 B1 H1 121.6 . . ? B5 B1 H1 122.0 . . ? C1 B2 B1 59.01(7) . . ? C1 B2 B3 106.74(9) . . ? B1 B2 B3 60.36(8) . . ? C1 B2 B7 107.05(9) . . ? B1 B2 B7 109.01(9) . . ? B3 B2 B7 60.79(8) . . ? C1 B2 B6 59.51(7) . . ? B1 B2 B6 107.86(9) . . ? B3 B2 B6 108.34(9) . . ? B7 B2 B6 59.93(7) . . ? C1 B2 H2 123.1 . . ? B1 B2 H2 121.5 . . ? B3 B2 H2 121.5 . . ? B7 B2 H2 121.3 . . ? B6 B2 H2 121.7 . . ? B8 B3 B2 107.98(9) . . ? B8 B3 B1 108.24(9) . . ? B2 B3 B1 59.67(7) . . ? B8 B3 B4 60.45(7) . . ? B2 B3 B4 107.13(9) . . ? B1 B3 B4 59.51(7) . . ? B8 B3 B7 60.13(8) . . ? B2 B3 B7 59.77(8) . . ? B1 B3 B7 107.65(9) . . ? B4 B3 B7 107.87(9) . . ? B8 B3 H3 121.3 . . ? B2 B3 H3 122.2 . . ? B1 B3 H3 122.0 . . ? B4 B3 H3 122.0 . . ? B7 B3 H3 121.8 . . ? B1 B4 B9 108.53(9) . . ? B1 B4 B5 60.15(7) . . ? B9 B4 B5 60.72(7) . . ? B1 B4 B3 59.85(7) . . ? B9 B4 B3 107.12(9) . . ? B5 B4 B3 107.66(9) . . ? B1 B4 B8 107.50(9) . . ? B9 B4 B8 59.59(7) . . ? B5 B4 B8 107.97(9) . . ? B3 B4 B8 59.19(8) . . ? B1 B4 H4 121.6 . . ? B9 B4 H4 121.6 . . ? B5 B4 H4 121.4 . . ? B3 B4 H4 122.5 . . ? B8 B4 H4 122.3 . . ? C1 B5 C2 61.27(7) . . ? C1 B5 B1 58.77(7) . . ? C2 B5 B1 107.81(9) . . ? C1 B5 B4 106.09(9) . . ? C2 B5 B4 106.15(9) . . ? B1 B5 B4 59.68(7) . . ? C1 B5 B9 106.92(9) . . ? C2 B5 B9 58.39(7) . . ? B1 B5 B9 107.12(9) . . ? B4 B5 B9 59.41(7) . . ? C1 B5 H5 122.3 . . ? C2 B5 H5 122.0 . . ? B1 B5 H5 122.1 . . ? B4 B5 H5 123.0 . . ? B9 B5 H5 122.7 . . ? C2 B6 C1 61.26(7) . . ? C2 B6 B7 106.77(9) . . ? C1 B6 B7 106.08(9) . . ? C2 B6 B2 107.78(9) . . ? C1 B6 B2 58.38(7) . . ? B7 B6 B2 59.84(7) . . ? C2 B6 B10 58.92(7) . . ? C1 B6 B10 107.31(9) . . ? B7 B6 B10 59.68(7) . . ? B2 B6 B10 107.50(9) . . ? C2 B6 H6 121.7 . . ? C1 B6 H6 122.4 . . ? B7 B6 H6 122.7 . . ? B2 B6 H6 122.2 . . ? B10 B6 H6 122.2 . . ? B10 B7 B6 60.36(7) . . ? B10 B7 B2 108.35(9) . . ? B6 B7 B2 60.23(7) . . ? B10 B7 B8 59.91(7) . . ? B6 B7 B8 107.70(9) . . ? B2 B7 B8 107.02(9) . . ? B10 B7 B3 107.51(9) . . ? B6 B7 B3 107.50(9) . . ? B2 B7 B3 59.44(8) . . ? B8 B7 B3 59.26(8) . . ? B10 B7 H7 121.4 . . ? B6 B7 H7 121.6 . . ? B2 B7 H7 121.9 . . ? B8 B7 H7 122.4 . . ? B3 B7 H7 122.4 . . ? B9 B8 B3 108.06(9) . . ? B9 B8 B10 59.48(7) . . ? B3 B8 B10 108.41(9) . . ? B9 B8 B7 107.24(9) . . ? B3 B8 B7 60.61(8) . . ? B10 B8 B7 59.69(7) . . ? B9 B8 B4 59.60(7) . . ? B3 B8 B4 60.36(8) . . ? B10 B8 B4 107.45(9) . . ? B7 B8 B4 108.18(9) . . ? B9 B8 H8 122.3 . . ? B3 B8 H8 121.1 . . ? B10 B8 H8 122.0 . . ? B7 B8 H8 121.8 . . ? B4 B8 H8 121.8 . . ? C2 B9 B10 59.40(7) . . ? C2 B9 B4 107.47(9) . . ? B10 B9 B4 109.17(9) . . ? C2 B9 B8 107.31(9) . . ? B10 B9 B8 60.43(7) . . ? B4 B9 B8 60.82(7) . . ? C2 B9 B5 59.58(7) . . ? B10 B9 B5 107.96(9) . . ? B4 B9 B5 59.87(7) . . ? B8 B9 B5 108.27(9) . . ? C2 B9 H9 122.7 . . ? B10 B9 H9 121.3 . . ? B4 B9 H9 121.2 . . ? B8 B9 H9 121.4 . . ? B5 B9 H9 121.9 . . ? C2 B10 B9 59.45(7) . . ? C2 B10 B7 107.01(9) . . ? B9 B10 B7 108.30(9) . . ? C2 B10 B8 107.09(9) . . ? B9 B10 B8 60.09(7) . . ? B7 B10 B8 60.40(8) . . ? C2 B10 B6 58.95(7) . . ? B9 B10 B6 107.08(9) . . ? B7 B10 B6 59.95(7) . . ? B8 B10 B6 107.76(9) . . ? C2 B10 H10 122.8 . . ? B9 B10 H10 121.8 . . ? B7 B10 H10 121.6 . . ? B8 B10 H10 121.7 . . ? B6 B10 H10 122.3 . . ? B5 C1 B1 62.47(7) . . ? B5 C1 B2 112.37(9) . . ? B1 C1 B2 61.86(7) . . ? B5 C1 B6 110.48(8) . . ? B1 C1 B6 112.25(8) . . ? B2 C1 B6 62.11(7) . . ? B5 C1 C2 60.40(7) . . ? B1 C1 C2 110.03(8) . . ? B2 C1 C2 109.06(8) . . ? B6 C1 C2 59.13(7) . . ? B5 C1 P1 121.04(7) . . ? B1 C1 P1 128.02(8) . . ? B2 C1 P1 122.45(7) . . ? B6 C1 P1 112.81(7) . . ? C2 C1 P1 114.52(7) . . ? B10 C2 B9 61.15(7) . . ? B10 C2 B6 62.13(7) . . ? B9 C2 B6 110.96(8) . . ? B10 C2 B5 111.32(8) . . ? B9 C2 B5 62.03(7) . . ? B6 C2 B5 109.15(8) . . ? B10 C2 C1 108.51(8) . . ? B9 C2 C1 107.48(8) . . ? B6 C2 C1 59.60(6) . . ? B5 C2 C1 58.34(7) . . ? B10 C2 P2 131.00(8) . . ? B9 C2 P2 126.28(7) . . ? B6 C2 P2 119.76(7) . . ? B5 C2 P2 112.63(7) . . ? C1 C2 P2 112.29(7) . . ? C8 C3 C4 108.37(9) . . ? C8 C3 P1 113.10(8) . . ? C4 C3 P1 106.79(8) . . ? C8 C3 H3A 109.5 . . ? C4 C3 H3A 109.5 . . ? P1 C3 H3A 109.5 . . ? C5 C4 C3 111.96(9) . . ? C5 C4 H4A 109.2 . . ? C3 C4 H4A 109.2 . . ? C5 C4 H4B 109.2 . . ? C3 C4 H4B 109.2 . . ? H4A C4 H4B 107.9 . . ? C6 C5 C4 110.73(10) . . ? C6 C5 H5A 109.5 . . ? C4 C5 H5A 109.5 . . ? C6 C5 H5B 109.5 . . ? C4 C5 H5B 109.5 . . ? H5A C5 H5B 108.1 . . ? C5 C6 C7 110.21(10) . . ? C5 C6 H6A 109.6 . . ? C7 C6 H6A 109.6 . . ? C5 C6 H6B 109.6 . . ? C7 C6 H6B 109.6 . . ? H6A C6 H6B 108.1 . . ? C6 C7 C8 112.01(10) . . ? C6 C7 H7A 109.2 . . ? C8 C7 H7A 109.2 . . ? C6 C7 H7B 109.2 . . ? C8 C7 H7B 109.2 . . ? H7A C7 H7B 107.9 . . ? C7 C8 C3 110.84(9) . . ? C7 C8 H8A 109.5 . . ? C3 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? C3 C8 H8B 109.5 . . ? H8A C8 H8B 108.1 . . ? C10 C9 C14 111.48(9) . . ? C10 C9 P1 121.31(8) . . ? C14 C9 P1 108.24(7) . . ? C10 C9 H9A 104.8 . . ? C14 C9 H9A 104.8 . . ? P1 C9 H9A 104.8 . . ? C9 C10 C11 110.75(9) . . ? C9 C10 H10A 109.5 . . ? C11 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? C11 C10 H10B 109.5 . . ? H10A C10 H10B 108.1 . . ? C12 C11 C10 111.82(10) . . ? C12 C11 H11A 109.3 . . ? C10 C11 H11A 109.3 . . ? C12 C11 H11B 109.3 . . ? C10 C11 H11B 109.3 . . ? H11A C11 H11B 107.9 . . ? C13 C12 C11 110.97(10) . . ? C13 C12 H12A 109.4 . . ? C11 C12 H12A 109.4 . . ? C13 C12 H12B 109.4 . . ? C11 C12 H12B 109.4 . . ? H12A C12 H12B 108.0 . . ? C12 C13 C14 111.32(9) . . ? C12 C13 H13A 109.4 . . ? C14 C13 H13A 109.4 . . ? C12 C13 H13B 109.4 . . ? C14 C13 H13B 109.4 . . ? H13A C13 H13B 108.0 . . ? C13 C14 C9 111.20(9) . . ? C13 C14 H14A 109.4 . . ? C9 C14 H14A 109.4 . . ? C13 C14 H14B 109.4 . . ? C9 C14 H14B 109.4 . . ? H14A C14 H14B 108.0 . . ? C18 C15 C16 111.12(10) . . ? C18 C15 C17 109.23(10) . . ? C16 C15 C17 103.30(9) . . ? C18 C15 P2 116.67(8) . . ? C16 C15 P2 108.26(8) . . ? C17 C15 P2 107.35(8) . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C15 C17 H17A 109.5 . . ? C15 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C15 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C15 C18 H18A 109.5 . . ? C15 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C15 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C21 C19 C22 109.85(10) . . ? C21 C19 C20 107.40(10) . . ? C22 C19 C20 105.04(10) . . ? C21 C19 P2 118.82(8) . . ? C22 C19 P2 105.99(8) . . ? C20 C19 P2 108.92(8) . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C19 C21 H21A 109.5 . . ? C19 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C19 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C19 C22 H22A 109.5 . . ? C19 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C19 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 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 B4 B1 B2 C1 -98.66(9) . . . . ? B3 B1 B2 C1 -136.74(9) . . . . ? B5 B1 B2 C1 -35.17(8) . . . . ? C1 B1 B2 B3 136.74(9) . . . . ? B4 B1 B2 B3 38.08(9) . . . . ? B5 B1 B2 B3 101.57(10) . . . . ? C1 B1 B2 B7 98.91(9) . . . . ? B4 B1 B2 B7 0.25(12) . . . . ? B3 B1 B2 B7 -37.83(9) . . . . ? B5 B1 B2 B7 63.74(11) . . . . ? C1 B1 B2 B6 35.38(8) . . . . ? B4 B1 B2 B6 -63.28(11) . . . . ? B3 B1 B2 B6 -101.36(10) . . . . ? B5 B1 B2 B6 0.21(11) . . . . ? C1 B2 B3 B8 -63.19(11) . . . . ? B1 B2 B3 B8 -101.03(10) . . . . ? B7 B2 B3 B8 37.33(9) . . . . ? B6 B2 B3 B8 -0.48(12) . . . . ? C1 B2 B3 B1 37.84(8) . . . . ? B7 B2 B3 B1 138.36(9) . . . . ? B6 B2 B3 B1 100.55(9) . . . . ? C1 B2 B3 B4 0.55(11) . . . . ? B1 B2 B3 B4 -37.29(9) . . . . ? B7 B2 B3 B4 101.07(10) . . . . ? B6 B2 B3 B4 63.26(11) . . . . ? C1 B2 B3 B7 -100.52(10) . . . . ? B1 B2 B3 B7 -138.36(9) . . . . ? B6 B2 B3 B7 -37.81(9) . . . . ? C1 B1 B3 B8 62.74(11) . . . . ? B2 B1 B3 B8 100.59(10) . . . . ? B4 B1 B3 B8 -37.19(9) . . . . ? B5 B1 B3 B8 0.89(12) . . . . ? C1 B1 B3 B2 -37.85(8) . . . . ? B4 B1 B3 B2 -137.78(9) . . . . ? B5 B1 B3 B2 -99.70(10) . . . . ? C1 B1 B3 B4 99.94(10) . . . . ? B2 B1 B3 B4 137.78(9) . . . . ? B5 B1 B3 B4 38.08(9) . . . . ? C1 B1 B3 B7 -0.81(12) . . . . ? B2 B1 B3 B7 37.04(9) . . . . ? B4 B1 B3 B7 -100.74(10) . . . . ? B5 B1 B3 B7 -62.66(11) . . . . ? C1 B1 B4 B9 -0.55(12) . . . . ? B2 B1 B4 B9 61.68(11) . . . . ? B3 B1 B4 B9 99.46(10) . . . . ? B5 B1 B4 B9 -38.08(8) . . . . ? C1 B1 B4 B5 37.53(8) . . . . ? B2 B1 B4 B5 99.76(10) . . . . ? B3 B1 B4 B5 137.54(9) . . . . ? C1 B1 B4 B3 -100.01(9) . . . . ? B2 B1 B4 B3 -37.78(9) . . . . ? B5 B1 B4 B3 -137.54(9) . . . . ? C1 B1 B4 B8 -63.54(11) . . . . ? B2 B1 B4 B8 -1.31(12) . . . . ? B3 B1 B4 B8 36.47(8) . . . . ? B5 B1 B4 B8 -101.07(10) . . . . ? B8 B3 B4 B1 138.70(9) . . . . ? B2 B3 B4 B1 37.37(8) . . . . ? B7 B3 B4 B1 100.36(10) . . . . ? B8 B3 B4 B9 36.83(8) . . . . ? B2 B3 B4 B9 -64.50(11) . . . . ? B1 B3 B4 B9 -101.87(10) . . . . ? B7 B3 B4 B9 -1.51(11) . . . . ? B8 B3 B4 B5 100.79(10) . . . . ? B2 B3 B4 B5 -0.54(12) . . . . ? B1 B3 B4 B5 -37.91(8) . . . . ? B7 B3 B4 B5 62.44(11) . . . . ? B2 B3 B4 B8 -101.33(10) . . . . ? B1 B3 B4 B8 -138.70(9) . . . . ? B7 B3 B4 B8 -38.34(8) . . . . ? B2 B1 B5 C1 35.32(8) . . . . ? B4 B1 B5 C1 136.90(9) . . . . ? B3 B1 B5 C1 98.61(9) . . . . ? C1 B1 B5 C2 -38.24(8) . . . . ? B2 B1 B5 C2 -2.92(11) . . . . ? B4 B1 B5 C2 98.66(9) . . . . ? B3 B1 B5 C2 60.36(11) . . . . ? C1 B1 B5 B4 -136.90(9) . . . . ? B2 B1 B5 B4 -101.58(10) . . . . ? B3 B1 B5 B4 -38.29(9) . . . . ? C1 B1 B5 B9 -99.75(9) . . . . ? B2 B1 B5 B9 -64.43(11) . . . . ? B4 B1 B5 B9 37.15(8) . . . . ? B3 B1 B5 B9 -1.14(11) . . . . ? B1 B4 B5 C1 -37.45(8) . . . . ? B9 B4 B5 C1 100.44(9) . . . . ? B3 B4 B5 C1 0.33(11) . . . . ? B8 B4 B5 C1 62.82(11) . . . . ? B1 B4 B5 C2 -101.51(9) . . . . ? B9 B4 B5 C2 36.38(8) . . . . ? B3 B4 B5 C2 -63.73(11) . . . . ? B8 B4 B5 C2 -1.24(11) . . . . ? B9 B4 B5 B1 137.89(9) . . . . ? B3 B4 B5 B1 37.78(8) . . . . ? B8 B4 B5 B1 100.27(10) . . . . ? B1 B4 B5 B9 -137.89(9) . . . . ? B3 B4 B5 B9 -100.11(10) . . . . ? B8 B4 B5 B9 -37.62(8) . . . . ? C1 B2 B6 C2 37.77(8) . . . . ? B1 B2 B6 C2 2.61(11) . . . . ? B3 B2 B6 C2 -61.25(11) . . . . ? B7 B2 B6 C2 -99.45(9) . . . . ? B1 B2 B6 C1 -35.17(8) . . . . ? B3 B2 B6 C1 -99.03(10) . . . . ? B7 B2 B6 C1 -137.22(9) . . . . ? C1 B2 B6 B7 137.22(9) . . . . ? B1 B2 B6 B7 102.05(10) . . . . ? B3 B2 B6 B7 38.20(9) . . . . ? C1 B2 B6 B10 99.91(9) . . . . ? B1 B2 B6 B10 64.75(11) . . . . ? B3 B2 B6 B10 0.89(11) . . . . ? B7 B2 B6 B10 -37.31(8) . . . . ? C2 B6 B7 B10 -36.80(8) . . . . ? C1 B6 B7 B10 -100.96(9) . . . . ? B2 B6 B7 B10 -137.96(10) . . . . ? C2 B6 B7 B2 101.17(9) . . . . ? C1 B6 B7 B2 37.00(8) . . . . ? B10 B6 B7 B2 137.96(10) . . . . ? C2 B6 B7 B8 1.30(11) . . . . ? C1 B6 B7 B8 -62.87(11) . . . . ? B2 B6 B7 B8 -99.87(10) . . . . ? B10 B6 B7 B8 38.09(8) . . . . ? C2 B6 B7 B3 63.79(11) . . . . ? C1 B6 B7 B3 -0.38(11) . . . . ? B2 B6 B7 B3 -37.38(9) . . . . ? B10 B6 B7 B3 100.58(10) . . . . ? C1 B2 B7 B10 0.07(12) . . . . ? B1 B2 B7 B10 -62.28(11) . . . . ? B3 B2 B7 B10 -99.92(10) . . . . ? B6 B2 B7 B10 37.82(9) . . . . ? C1 B2 B7 B6 -37.75(8) . . . . ? B1 B2 B7 B6 -100.10(10) . . . . ? B3 B2 B7 B6 -137.75(9) . . . . ? C1 B2 B7 B8 63.27(11) . . . . ? B1 B2 B7 B8 0.92(12) . . . . ? B3 B2 B7 B8 -36.72(9) . . . . ? B6 B2 B7 B8 101.02(10) . . . . ? C1 B2 B7 B3 100.00(10) . . . . ? B1 B2 B7 B3 37.64(9) . . . . ? B6 B2 B7 B3 137.75(9) . . . . ? B8 B3 B7 B10 -36.93(8) . . . . ? B2 B3 B7 B10 101.37(10) . . . . ? B1 B3 B7 B10 64.37(11) . . . . ? B4 B3 B7 B10 1.56(12) . . . . ? B8 B3 B7 B6 -100.56(10) . . . . ? B2 B3 B7 B6 37.74(8) . . . . ? B1 B3 B7 B6 0.74(12) . . . . ? B4 B3 B7 B6 -62.07(11) . . . . ? B8 B3 B7 B2 -138.30(9) . . . . ? B1 B3 B7 B2 -37.00(8) . . . . ? B4 B3 B7 B2 -99.81(10) . . . . ? B2 B3 B7 B8 138.30(9) . . . . ? B1 B3 B7 B8 101.30(10) . . . . ? B4 B3 B7 B8 38.49(8) . . . . ? B2 B3 B8 B9 62.85(12) . . . . ? B1 B3 B8 B9 -0.28(12) . . . . ? B4 B3 B8 B9 -37.06(9) . . . . ? B7 B3 B8 B9 100.03(10) . . . . ? B2 B3 B8 B10 -0.12(12) . . . . ? B1 B3 B8 B10 -63.25(12) . . . . ? B4 B3 B8 B10 -100.03(10) . . . . ? B7 B3 B8 B10 37.06(9) . . . . ? B2 B3 B8 B7 -37.18(9) . . . . ? B1 B3 B8 B7 -100.30(10) . . . . ? B4 B3 B8 B7 -137.09(9) . . . . ? B2 B3 B8 B4 99.91(10) . . . . ? B1 B3 B8 B4 36.78(9) . . . . ? B7 B3 B8 B4 137.09(9) . . . . ? B10 B7 B8 B9 37.12(8) . . . . ? B6 B7 B8 B9 -1.18(12) . . . . ? B2 B7 B8 B9 -64.61(11) . . . . ? B3 B7 B8 B9 -101.41(10) . . . . ? B10 B7 B8 B3 138.53(9) . . . . ? B6 B7 B8 B3 100.23(10) . . . . ? B2 B7 B8 B3 36.80(8) . . . . ? B6 B7 B8 B10 -38.30(8) . . . . ? B2 B7 B8 B10 -101.72(10) . . . . ? B3 B7 B8 B10 -138.53(9) . . . . ? B10 B7 B8 B4 100.00(10) . . . . ? B6 B7 B8 B4 61.70(11) . . . . ? B2 B7 B8 B4 -1.72(11) . . . . ? B3 B7 B8 B4 -38.53(9) . . . . ? B1 B4 B8 B9 101.62(10) . . . . ? B5 B4 B8 B9 38.13(9) . . . . ? B3 B4 B8 B9 138.37(9) . . . . ? B1 B4 B8 B3 -36.76(8) . . . . ? B9 B4 B8 B3 -138.37(9) . . . . ? B5 B4 B8 B3 -100.25(10) . . . . ? B1 B4 B8 B10 64.90(11) . . . . ? B9 B4 B8 B10 -36.71(8) . . . . ? B5 B4 B8 B10 1.41(12) . . . . ? B3 B4 B8 B10 101.66(10) . . . . ? B1 B4 B8 B7 1.88(12) . . . . ? B9 B4 B8 B7 -99.73(10) . . . . ? B5 B4 B8 B7 -61.61(11) . . . . ? B3 B4 B8 B7 38.64(9) . . . . ? B1 B4 B9 C2 0.62(12) . . . . ? B5 B4 B9 C2 -37.22(8) . . . . ? B3 B4 B9 C2 63.81(11) . . . . ? B8 B4 B9 C2 100.46(9) . . . . ? B1 B4 B9 B10 -62.28(11) . . . . ? B5 B4 B9 B10 -100.11(10) . . . . ? B3 B4 B9 B10 0.91(12) . . . . ? B8 B4 B9 B10 37.56(9) . . . . ? B1 B4 B9 B8 -99.84(10) . . . . ? B5 B4 B9 B8 -137.68(9) . . . . ? B3 B4 B9 B8 -36.65(8) . . . . ? B1 B4 B9 B5 37.83(8) . . . . ? B3 B4 B9 B5 101.02(9) . . . . ? B8 B4 B9 B5 137.68(9) . . . . ? B3 B8 B9 C2 -63.33(11) . . . . ? B10 B8 B9 C2 37.82(8) . . . . ? B7 B8 B9 C2 0.61(11) . . . . ? B4 B8 B9 C2 -100.73(10) . . . . ? B3 B8 B9 B10 -101.15(10) . . . . ? B7 B8 B9 B10 -37.21(9) . . . . ? B4 B8 B9 B10 -138.55(9) . . . . ? B3 B8 B9 B4 37.39(9) . . . . ? B10 B8 B9 B4 138.55(9) . . . . ? B7 B8 B9 B4 101.34(10) . . . . ? B3 B8 B9 B5 -0.43(12) . . . . ? B10 B8 B9 B5 100.72(9) . . . . ? B7 B8 B9 B5 63.51(11) . . . . ? B4 B8 B9 B5 -37.83(9) . . . . ? C1 B5 B9 C2 38.99(8) . . . . ? B1 B5 B9 C2 100.73(9) . . . . ? B4 B5 B9 C2 138.01(9) . . . . ? C1 B5 B9 B10 3.17(11) . . . . ? C2 B5 B9 B10 -35.82(8) . . . . ? B1 B5 B9 B10 64.91(11) . . . . ? B4 B5 B9 B10 102.19(10) . . . . ? C1 B5 B9 B4 -99.02(9) . . . . ? C2 B5 B9 B4 -138.01(9) . . . . ? B1 B5 B9 B4 -37.28(8) . . . . ? C1 B5 B9 B8 -60.77(11) . . . . ? C2 B5 B9 B8 -99.76(9) . . . . ? B1 B5 B9 B8 0.97(11) . . . . ? B4 B5 B9 B8 38.25(9) . . . . ? B4 B9 B10 C2 99.42(10) . . . . ? B8 B9 B10 C2 137.15(9) . . . . ? B5 B9 B10 C2 35.90(8) . . . . ? C2 B9 B10 B7 -99.36(9) . . . . ? B4 B9 B10 B7 0.06(12) . . . . ? B8 B9 B10 B7 37.79(8) . . . . ? B5 B9 B10 B7 -63.46(11) . . . . ? C2 B9 B10 B8 -137.15(9) . . . . ? B4 B9 B10 B8 -37.73(8) . . . . ? B5 B9 B10 B8 -101.25(10) . . . . ? C2 B9 B10 B6 -36.11(8) . . . . ? B4 B9 B10 B6 63.31(11) . . . . ? B8 B9 B10 B6 101.04(10) . . . . ? B5 B9 B10 B6 -0.21(11) . . . . ? B6 B7 B10 C2 36.86(8) . . . . ? B2 B7 B10 C2 -0.90(12) . . . . ? B8 B7 B10 C2 -100.35(9) . . . . ? B3 B7 B10 C2 -63.70(11) . . . . ? B6 B7 B10 B9 99.57(10) . . . . ? B2 B7 B10 B9 61.80(11) . . . . ? B8 B7 B10 B9 -37.65(8) . . . . ? B3 B7 B10 B9 -1.00(12) . . . . ? B6 B7 B10 B8 137.21(9) . . . . ? B2 B7 B10 B8 99.45(10) . . . . ? B3 B7 B10 B8 36.65(9) . . . . ? B2 B7 B10 B6 -37.76(9) . . . . ? B8 B7 B10 B6 -137.21(9) . . . . ? B3 B7 B10 B6 -100.56(10) . . . . ? B9 B8 B10 C2 -37.79(8) . . . . ? B3 B8 B10 C2 62.76(11) . . . . ? B7 B8 B10 C2 100.22(9) . . . . ? B4 B8 B10 C2 -1.02(11) . . . . ? B3 B8 B10 B9 100.55(10) . . . . ? B7 B8 B10 B9 138.01(9) . . . . ? B4 B8 B10 B9 36.77(8) . . . . ? B9 B8 B10 B7 -138.01(9) . . . . ? B3 B8 B10 B7 -37.46(9) . . . . ? B4 B8 B10 B7 -101.24(10) . . . . ? B9 B8 B10 B6 -99.88(9) . . . . ? B3 B8 B10 B6 0.67(12) . . . . ? B7 B8 B10 B6 38.13(8) . . . . ? B4 B8 B10 B6 -63.11(11) . . . . ? C1 B6 B10 C2 -39.12(8) . . . . ? B7 B6 B10 C2 -137.96(9) . . . . ? B2 B6 B10 C2 -100.59(9) . . . . ? C2 B6 B10 B9 36.33(8) . . . . ? C1 B6 B10 B9 -2.79(11) . . . . ? B7 B6 B10 B9 -101.63(10) . . . . ? B2 B6 B10 B9 -64.26(11) . . . . ? C2 B6 B10 B7 137.96(9) . . . . ? C1 B6 B10 B7 98.84(9) . . . . ? B2 B6 B10 B7 37.38(8) . . . . ? C2 B6 B10 B8 99.63(9) . . . . ? C1 B6 B10 B8 60.51(11) . . . . ? B7 B6 B10 B8 -38.33(8) . . . . ? B2 B6 B10 B8 -0.96(11) . . . . ? C2 B5 C1 B1 137.77(9) . . . . ? B4 B5 C1 B1 37.87(8) . . . . ? B9 B5 C1 B1 100.10(9) . . . . ? C2 B5 C1 B2 99.92(9) . . . . ? B1 B5 C1 B2 -37.85(9) . . . . ? B4 B5 C1 B2 0.02(11) . . . . ? B9 B5 C1 B2 62.25(11) . . . . ? C2 B5 C1 B6 32.63(8) . . . . ? B1 B5 C1 B6 -105.14(9) . . . . ? B4 B5 C1 B6 -67.27(10) . . . . ? B9 B5 C1 B6 -5.03(11) . . . . ? B1 B5 C1 C2 -137.77(9) . . . . ? B4 B5 C1 C2 -99.90(9) . . . . ? B9 B5 C1 C2 -37.67(8) . . . . ? C2 B5 C1 P1 -102.43(8) . . . . ? B1 B5 C1 P1 119.80(9) . . . . ? B4 B5 C1 P1 157.67(7) . . . . ? B9 B5 C1 P1 -140.09(8) . . . . ? B2 B1 C1 B5 -139.95(9) . . . . ? B4 B1 C1 B5 -38.18(8) . . . . ? B3 B1 C1 B5 -101.72(9) . . . . ? B4 B1 C1 B2 101.77(10) . . . . ? B3 B1 C1 B2 38.23(8) . . . . ? B5 B1 C1 B2 139.95(9) . . . . ? B2 B1 C1 B6 -37.64(9) . . . . ? B4 B1 C1 B6 64.13(11) . . . . ? B3 B1 C1 B6 0.59(11) . . . . ? B5 B1 C1 B6 102.31(9) . . . . ? B2 B1 C1 C2 -101.48(9) . . . . ? B4 B1 C1 C2 0.29(11) . . . . ? B3 B1 C1 C2 -63.25(10) . . . . ? B5 B1 C1 C2 38.46(8) . . . . ? B2 B1 C1 P1 110.75(10) . . . . ? B4 B1 C1 P1 -147.48(8) . . . . ? B3 B1 C1 P1 148.98(8) . . . . ? B5 B1 C1 P1 -109.31(10) . . . . ? B1 B2 C1 B5 38.11(9) . . . . ? B3 B2 C1 B5 -0.36(12) . . . . ? B7 B2 C1 B5 -64.20(11) . . . . ? B6 B2 C1 B5 -102.14(10) . . . . ? B3 B2 C1 B1 -38.46(8) . . . . ? B7 B2 C1 B1 -102.31(10) . . . . ? B6 B2 C1 B1 -140.25(9) . . . . ? B1 B2 C1 B6 140.25(9) . . . . ? B3 B2 C1 B6 101.78(10) . . . . ? B7 B2 C1 B6 37.94(9) . . . . ? B1 B2 C1 C2 103.08(9) . . . . ? B3 B2 C1 C2 64.62(10) . . . . ? B7 B2 C1 C2 0.77(11) . . . . ? B6 B2 C1 C2 -37.17(8) . . . . ? B1 B2 C1 P1 -119.19(9) . . . . ? B3 B2 C1 P1 -157.65(8) . . . . ? B7 B2 C1 P1 138.50(8) . . . . ? B6 B2 C1 P1 100.56(9) . . . . ? C2 B6 C1 B5 -33.11(8) . . . . ? B7 B6 C1 B5 67.52(10) . . . . ? B2 B6 C1 B5 105.19(9) . . . . ? B10 B6 C1 B5 4.94(11) . . . . ? C2 B6 C1 B1 -100.76(9) . . . . ? B7 B6 C1 B1 -0.13(11) . . . . ? B2 B6 C1 B1 37.54(9) . . . . ? B10 B6 C1 B1 -62.72(11) . . . . ? C2 B6 C1 B2 -138.30(9) . . . . ? B7 B6 C1 B2 -37.67(8) . . . . ? B10 B6 C1 B2 -100.25(10) . . . . ? B7 B6 C1 C2 100.63(9) . . . . ? B2 B6 C1 C2 138.30(9) . . . . ? B10 B6 C1 C2 38.05(8) . . . . ? C2 B6 C1 P1 105.85(8) . . . . ? B7 B6 C1 P1 -153.52(7) . . . . ? B2 B6 C1 P1 -115.85(8) . . . . ? B10 B6 C1 P1 143.90(7) . . . . ? C9 P1 C1 B5 -20.45(9) . . . . ? C3 P1 C1 B5 -133.46(8) . . . . ? C9 P1 C1 B1 57.19(10) . . . . ? C3 P1 C1 B1 -55.83(10) . . . . ? C9 P1 C1 B2 134.93(9) . . . . ? C3 P1 C1 B2 21.92(9) . . . . ? C9 P1 C1 B6 -154.57(7) . . . . ? C3 P1 C1 B6 92.41(8) . . . . ? C9 P1 C1 C2 -89.40(8) . . . . yes C3 P1 C1 C2 157.59(7) . . . . yes B7 B10 C2 B9 101.58(10) . . . . ? B8 B10 C2 B9 38.08(8) . . . . ? B6 B10 C2 B9 138.89(9) . . . . ? B9 B10 C2 B6 -138.89(9) . . . . ? B7 B10 C2 B6 -37.31(8) . . . . ? B8 B10 C2 B6 -100.81(10) . . . . ? B9 B10 C2 B5 -37.83(9) . . . . ? B7 B10 C2 B5 63.75(11) . . . . ? B8 B10 C2 B5 0.26(11) . . . . ? B6 B10 C2 B5 101.06(9) . . . . ? B9 B10 C2 C1 -100.21(9) . . . . ? B7 B10 C2 C1 1.36(11) . . . . ? B8 B10 C2 C1 -62.13(10) . . . . ? B6 B10 C2 C1 38.68(8) . . . . ? B9 B10 C2 P2 114.60(10) . . . . ? B7 B10 C2 P2 -143.82(9) . . . . ? B8 B10 C2 P2 152.68(8) . . . . ? B6 B10 C2 P2 -106.51(10) . . . . ? B4 B9 C2 B10 -102.35(10) . . . . ? B8 B9 C2 B10 -38.29(8) . . . . ? B5 B9 C2 B10 -139.70(9) . . . . ? B10 B9 C2 B6 38.50(9) . . . . ? B4 B9 C2 B6 -63.85(11) . . . . ? B8 B9 C2 B6 0.21(11) . . . . ? B5 B9 C2 B6 -101.20(9) . . . . ? B10 B9 C2 B5 139.70(9) . . . . ? B4 B9 C2 B5 37.35(8) . . . . ? B8 B9 C2 B5 101.41(10) . . . . ? B10 B9 C2 C1 101.92(9) . . . . ? B4 B9 C2 C1 -0.43(11) . . . . ? B8 B9 C2 C1 63.63(10) . . . . ? B5 B9 C2 C1 -37.78(8) . . . . ? B10 B9 C2 P2 -121.65(10) . . . . ? B4 B9 C2 P2 136.00(9) . . . . ? B8 B9 C2 P2 -159.93(8) . . . . ? B5 B9 C2 P2 98.66(10) . . . . ? C1 B6 C2 B10 136.61(9) . . . . ? B7 B6 C2 B10 37.13(8) . . . . ? B2 B6 C2 B10 100.10(10) . . . . ? C1 B6 C2 B9 98.53(9) . . . . ? B7 B6 C2 B9 -0.94(11) . . . . ? B2 B6 C2 B9 62.02(11) . . . . ? B10 B6 C2 B9 -38.08(8) . . . . ? C1 B6 C2 B5 32.02(8) . . . . ? B7 B6 C2 B5 -67.45(10) . . . . ? B2 B6 C2 B5 -4.48(11) . . . . ? B10 B6 C2 B5 -104.58(9) . . . . ? B7 B6 C2 C1 -99.47(9) . . . . ? B2 B6 C2 C1 -36.50(8) . . . . ? B10 B6 C2 C1 -136.61(9) . . . . ? C1 B6 C2 P2 -99.86(8) . . . . ? B7 B6 C2 P2 160.67(7) . . . . ? B2 B6 C2 P2 -136.36(8) . . . . ? B10 B6 C2 P2 123.53(9) . . . . ? C1 B5 C2 B10 -99.19(9) . . . . ? B1 B5 C2 B10 -62.06(11) . . . . ? B4 B5 C2 B10 0.62(11) . . . . ? B9 B5 C2 B10 37.46(8) . . . . ? C1 B5 C2 B9 -136.65(9) . . . . ? B1 B5 C2 B9 -99.52(9) . . . . ? B4 B5 C2 B9 -36.84(8) . . . . ? C1 B5 C2 B6 -32.50(8) . . . . ? B1 B5 C2 B6 4.63(11) . . . . ? B4 B5 C2 B6 67.31(10) . . . . ? B9 B5 C2 B6 104.14(9) . . . . ? B1 B5 C2 C1 37.13(8) . . . . ? B4 B5 C2 C1 99.81(9) . . . . ? B9 B5 C2 C1 136.65(9) . . . . ? C1 B5 C2 P2 103.05(7) . . . . ? B1 B5 C2 P2 140.18(7) . . . . ? B4 B5 C2 P2 -157.14(7) . . . . ? B9 B5 C2 P2 -120.30(8) . . . . ? B5 C1 C2 B10 104.12(9) . . . . ? B1 C1 C2 B10 64.75(10) . . . . ? B2 C1 C2 B10 -1.36(11) . . . . ? B6 C1 C2 B10 -39.82(8) . . . . ? P1 C1 C2 B10 -142.76(7) . . . . ? B5 C1 C2 B9 39.47(8) . . . . ? B1 C1 C2 B9 0.09(11) . . . . ? B2 C1 C2 B9 -66.01(10) . . . . ? B6 C1 C2 B9 -104.48(9) . . . . ? P1 C1 C2 B9 152.59(7) . . . . ? B5 C1 C2 B6 143.95(9) . . . . ? B1 C1 C2 B6 104.57(9) . . . . ? B2 C1 C2 B6 38.47(8) . . . . ? P1 C1 C2 B6 -102.93(8) . . . . ? B1 C1 C2 B5 -39.38(8) . . . . ? B2 C1 C2 B5 -105.48(9) . . . . ? B6 C1 C2 B5 -143.95(9) . . . . ? P1 C1 C2 B5 113.12(8) . . . . ? B5 C1 C2 P2 -103.63(8) . . . . ? B1 C1 C2 P2 -143.01(7) . . . . ? B2 C1 C2 P2 150.89(7) . . . . ? B6 C1 C2 P2 112.42(8) . . . . ? P1 C1 C2 P2 9.49(9) . . . . ? C15 P2 C2 B10 -74.51(10) . . . . ? C19 P2 C2 B10 41.65(11) . . . . ? C15 P2 C2 B9 6.57(10) . . . . ? C19 P2 C2 B9 122.73(9) . . . . ? C15 P2 C2 B6 -151.99(8) . . . . ? C19 P2 C2 B6 -35.84(9) . . . . ? C15 P2 C2 B5 77.64(8) . . . . ? C19 P2 C2 B5 -166.20(7) . . . . ? C15 P2 C2 C1 141.30(7) . . . . yes C19 P2 C2 C1 -102.54(7) . . . . yes C9 P1 C3 C8 44.27(9) . . . . ? C1 P1 C3 C8 153.08(8) . . . . ? C9 P1 C3 C4 163.38(7) . . . . ? C1 P1 C3 C4 -87.81(8) . . . . ? C8 C3 C4 C5 -57.64(12) . . . . ? P1 C3 C4 C5 -179.78(8) . . . . ? C3 C4 C5 C6 57.86(13) . . . . ? C4 C5 C6 C7 -55.61(13) . . . . ? C5 C6 C7 C8 56.05(13) . . . . ? C6 C7 C8 C3 -57.53(13) . . . . ? C4 C3 C8 C7 56.65(12) . . . . ? P1 C3 C8 C7 174.85(8) . . . . ? C3 P1 C9 C10 42.62(10) . . . . ? C1 P1 C9 C10 -63.50(10) . . . . ? C3 P1 C9 C14 -88.04(8) . . . . ? C1 P1 C9 C14 165.83(7) . . . . ? C14 C9 C10 C11 -54.44(12) . . . . ? P1 C9 C10 C11 176.29(8) . . . . ? C9 C10 C11 C12 55.35(13) . . . . ? C10 C11 C12 C13 -56.13(13) . . . . ? C11 C12 C13 C14 55.95(13) . . . . ? C12 C13 C14 C9 -55.36(13) . . . . ? C10 C9 C14 C13 54.79(12) . . . . ? P1 C9 C14 C13 -169.35(8) . . . . ? C2 P2 C15 C18 62.91(9) . . . . ? C19 P2 C15 C18 -51.59(10) . . . . ? C2 P2 C15 C16 -63.27(9) . . . . ? C19 P2 C15 C16 -177.77(8) . . . . ? C2 P2 C15 C17 -174.19(8) . . . . ? C19 P2 C15 C17 71.31(9) . . . . ? C15 P2 C19 C21 78.32(10) . . . . ? C2 P2 C19 C21 -35.22(10) . . . . ? C15 P2 C19 C22 -157.57(7) . . . . ? C2 P2 C19 C22 88.89(8) . . . . ? C15 P2 C19 C20 -45.01(9) . . . . ? C2 P2 C19 C20 -158.55(8) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.484 _refine_diff_density_min -0.245 _refine_diff_density_rms 0.059 #===END data_8 _database_code_depnum_ccdc_archive 'CCDC 671423' _audit_creation_method SHELXL-97 _chemical_formula_moiety 'C18 H48 B10 O0.12 P2' _chemical_formula_sum 'C18 H48 B10 O0.12 P2' _chemical_formula_weight 436.52 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 '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' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.964(3) _cell_length_b 10.496(3) _cell_length_c 15.234(4) _cell_angle_alpha 70.82(2) _cell_angle_beta 80.68(2) _cell_angle_gamma 89.78(3) _cell_volume 1334.1(7) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 3152 _cell_measurement_theta_min 6.23 _cell_measurement_theta_max 140.07 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.1 _exptl_crystal_density_diffrn 1.087 _exptl_crystal_density_method none _exptl_crystal_F_000 474 _exptl_absorpt_coefficient_mu 1.478 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.56 _exptl_absorpt_correction_T_max 0.86 _exptl_absorpt_process_details 'SADABS v2.05 (Sheldrick, 2003)' _diffrn_ambient_temperature 100 _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 5.602 _diffrn_detector_type 'Bruker-AXS SMART 6000' _diffrn_measurement_details 'frames, 0.3\% width' _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker-AXS D8' _diffrn_measurement_method '\w scans' _diffrn_measurement_specimen_support 'glass fibre' _diffrn_radiation_collimation 'Osmic CMF12-38Cu6 (blue) mirror optics' _diffrn_radiation_monochromator 'Osmic CMF12-38Cu6 (blue) mirror optics' _diffrn_radiation_probe X-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.5418 _diffrn_source rotating-anode _diffrn_source_current 120 _diffrn_source_power 4.8 _diffrn_source_size '3 x 0.3mm' _diffrn_source_target Cu _diffrn_source_type 'MAC Science M18XCE' _diffrn_source_voltage 40 _diffrn_standards_decay_% 0 _diffrn_reflns_number 10218 _diffrn_reflns_av_R_equivalents 0.0584 _diffrn_reflns_av_sigmaI/netI 0.0843 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 3.12 _diffrn_reflns_theta_max 70.06 _reflns_number_total 4529 _reflns_number_gt 3645 _reflns_threshold_expression >2\s(I) _computing_data_collection 'SMART v5.625 (Bruker-AXS, 1997-2001)' _computing_cell_refinement 'SMART v5.625 (Bruker-AXS, 1997-2001)' _computing_data_reduction ; SAINT v7.06A (Bruker-AXS, 1997-2003) & SHELXTL v6.14 (Bruker-AXS, 2003) ; _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. Following initial refinement a small peak was found in the electron density diference map aproximately colinear with the P2A-H2A bond vector about 1.7 \%A from P2. This has been assigned to the oxygen atom of an OH group of an oxidation product that forms a minor component (ca. 5%) of the structure. The oxygen atom of this group has been refined with an isotropic displacement parameter. An attempt to locate the hydrogen atom with a rotating group refinement resulted in a chemically nonsensical position close to one of the methyl hydrogen atoms and values involving this atom have been commented out of the cif file. Hydrogen atoms H2, H5, H6 and H9 were located in the electron density difference map and refined with B-H bond distance restraits of 1.12(5) \%A. The positions of the methyl hydrogen atoms were assigned by a rotating group refinement with fixed, idealised C-H distances. All other hydrogen atoms were constrained to ideal geometries. All hydrogen atoms were assigned isotropic displacement parameters equal to 1.5 times (methyl and hydroxyl hydrogen atoms) or 1.2 times (all other hydrogen atoms) that of their parent atom. ; _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^)+(0.1078P)^2^+0.4733P] 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 4529 _refine_ls_number_parameters 297 _refine_ls_number_restraints 4 _refine_ls_R_factor_all 0.0805 _refine_ls_R_factor_gt 0.0678 _refine_ls_wR_factor_ref 0.1892 _refine_ls_wR_factor_gt 0.1747 _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_restrained_S_all 1.045 _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 C1 C 1.0836(3) 0.5257(3) 0.23735(19) 0.0224(6) Uani 1 1 d . C . C2 C 0.9419(3) 0.2708(3) 0.3652(2) 0.0256(6) Uani 1 1 d . . . C3 C 1.0236(3) 0.8162(3) 0.2183(2) 0.0291(6) Uani 1 1 d . C . C4 C 0.9001(4) 0.7980(3) 0.3045(2) 0.0343(7) Uani 1 1 d . . . H4A H 0.9023 0.7072 0.3501 0.051 Uiso 1 1 calc R . . H4B H 0.8008 0.8098 0.2847 0.051 Uiso 1 1 calc R . . H4C H 0.9183 0.8655 0.3339 0.051 Uiso 1 1 calc R . . C5 C 1.0084(4) 0.9537(3) 0.1425(2) 0.0372(7) Uani 1 1 d . . . H5A H 0.9167 0.9501 0.1158 0.056 Uiso 1 1 calc R . . H5B H 1.0971 0.9735 0.0923 0.056 Uiso 1 1 calc R . . H5C H 1.0018 1.0248 0.1713 0.056 Uiso 1 1 calc R . . C6 C 1.1778(3) 0.8204(3) 0.2495(2) 0.0308(7) Uani 1 1 d . . . H6A H 1.1867 0.8996 0.2693 0.046 Uiso 1 1 calc R . . H6B H 1.2592 0.8262 0.1967 0.046 Uiso 1 1 calc R . . H6C H 1.1859 0.7382 0.3023 0.046 Uiso 1 1 calc R . . C7 C 0.8128(3) 0.6410(3) 0.1563(2) 0.0279(6) Uani 1 1 d . C . C8 C 0.7248(4) 0.7683(3) 0.1170(2) 0.0379(7) Uani 1 1 d . . . H8A H 0.6251 0.7415 0.1082 0.057 Uiso 1 1 calc R . . H8B H 0.7813 0.8258 0.0562 0.057 Uiso 1 1 calc R . . H8C H 0.7121 0.8186 0.1615 0.057 Uiso 1 1 calc R . . C9 C 0.7254(3) 0.5536(3) 0.2530(2) 0.0303(7) Uani 1 1 d . . . H9A H 0.6240 0.5281 0.2460 0.046 Uiso 1 1 calc R . . H9B H 0.7166 0.6051 0.2967 0.046 Uiso 1 1 calc R . . H9C H 0.7798 0.4720 0.2780 0.046 Uiso 1 1 calc R . . C10 C 0.8189(4) 0.5598(3) 0.0881(2) 0.0361(7) Uani 1 1 d . . . H10A H 0.8796 0.4811 0.1091 0.054 Uiso 1 1 calc R . . H10B H 0.8650 0.6171 0.0245 0.054 Uiso 1 1 calc R . . H10C H 0.7160 0.5296 0.0873 0.054 Uiso 1 1 calc R . . C11 C 1.1110(3) 0.7340(3) 0.04789(19) 0.0302(6) Uani 1 1 d . C . H11A H 1.1064 0.6580 0.0234 0.036 Uiso 1 1 calc R . . H11B H 1.0520 0.8062 0.0112 0.036 Uiso 1 1 calc R . . C12 C 1.2747(4) 0.7876(4) 0.0246(2) 0.0385(8) Uani 1 1 d . . . H12A H 1.3360 0.7199 0.0633 0.046 Uiso 1 1 calc R . . H12B H 1.2814 0.8710 0.0410 0.046 Uiso 1 1 calc R . . C13 C 1.3397(4) 0.8184(3) -0.0800(2) 0.0388(8) Uani 1 1 d . . . H13A H 1.3470 0.7326 -0.0940 0.047 Uiso 1 1 calc R . . H13B H 1.2696 0.8749 -0.1186 0.047 Uiso 1 1 calc R . . C14 C 1.4949(4) 0.8910(4) -0.1077(3) 0.0506(9) Uani 1 1 d . . . H14A H 1.4882 0.9764 -0.0946 0.076 Uiso 1 1 calc R . . H14B H 1.5310 0.9094 -0.1751 0.076 Uiso 1 1 calc R . . H14C H 1.5656 0.8342 -0.0712 0.076 Uiso 1 1 calc R . . C15 C 0.7099(3) 0.3500(3) 0.4957(2) 0.0314(7) Uani 1 1 d . . . H15A H 0.7943 0.3766 0.5218 0.038 Uiso 1 1 calc R A 1 H15B H 0.6858 0.4309 0.4454 0.038 Uiso 1 1 calc R A 1 C16 C 0.5707(3) 0.3046(3) 0.5743(2) 0.0372(7) Uani 1 1 d . C . H16A H 0.4814 0.2955 0.5468 0.056 Uiso 1 1 calc R . . H16B H 0.5542 0.3718 0.6063 0.056 Uiso 1 1 calc R . . H16C H 0.5878 0.2173 0.6199 0.056 Uiso 1 1 calc R . . C17 C 0.6226(3) 0.1723(3) 0.3963(2) 0.0349(7) Uani 1 1 d . . . H17A H 0.5282 0.1557 0.4433 0.042 Uiso 1 1 calc R B 1 H17B H 0.6063 0.2473 0.3396 0.042 Uiso 1 1 calc R B 1 C18 C 0.6529(3) 0.0450(3) 0.3693(3) 0.0386(8) Uani 1 1 d . C . H18A H 0.7367 0.0647 0.3159 0.058 Uiso 1 1 calc R . . H18B H 0.5618 0.0161 0.3514 0.058 Uiso 1 1 calc R . . H18C H 0.6796 -0.0273 0.4232 0.058 Uiso 1 1 calc R . . B1 B 1.2610(3) 0.5088(3) 0.2440(2) 0.0259(7) Uani 1 1 d . C . H1 H 1.3486 0.5943 0.2122 0.031 Uiso 1 1 calc R . . B2 B 1.0998(4) 0.4767(3) 0.3429(2) 0.0256(7) Uani 1 1 d D . . H2 H 1.064(3) 0.535(3) 0.3906(18) 0.031 Uiso 1 1 d D . . B3 B 1.2617(4) 0.3779(3) 0.3554(2) 0.0292(7) Uani 1 1 d . C . H3 H 1.3393 0.3950 0.4017 0.035 Uiso 1 1 calc R . . B4 B 1.3124(4) 0.3456(3) 0.2465(3) 0.0321(8) Uani 1 1 d . . . H4 H 1.4300 0.3411 0.2097 0.039 Uiso 1 1 calc R C . B5 B 1.1498(4) 0.4171(3) 0.1875(2) 0.0277(7) Uani 1 1 d D C . H5 H 1.160(3) 0.454(3) 0.1105(12) 0.033 Uiso 1 1 d D . . B6 B 1.0870(4) 0.2782(3) 0.4137(3) 0.0298(7) Uani 1 1 d D C . H6 H 1.074(4) 0.250(3) 0.4900(13) 0.036 Uiso 1 1 d D . . B7 B 1.2422(4) 0.2123(3) 0.3484(3) 0.0328(8) Uani 1 1 d . C . H7 H 1.3201 0.1331 0.3802 0.039 Uiso 1 1 calc R . . B8 B 1.1659(4) 0.2349(3) 0.2412(3) 0.0320(8) Uani 1 1 d . C . H8 H 1.1903 0.1757 0.1918 0.038 Uiso 1 1 calc R . . B9 B 0.9786(3) 0.2798(3) 0.2609(2) 0.0263(7) Uani 1 1 d D C . H9 H 0.889(3) 0.263(3) 0.2204(19) 0.032 Uiso 1 1 d D . . B10 B 1.0557(4) 0.1530(3) 0.3561(3) 0.0314(8) Uani 1 1 d . C . H10 H 1.0277 0.0417 0.3882 0.038 Uiso 1 1 calc R . . P1 P 1.01144(8) 0.67572(7) 0.16937(5) 0.0233(2) Uani 1 1 d . . . P2A P 0.77214(8) 0.22265(7) 0.44408(5) 0.0278(2) Uani 0.882(8) 1 d P C 1 H2A H 0.7922 0.1417 0.4970 0.033 Uiso 0.882(8) 1 calc PR C 1 P2B P 0.77214(8) 0.22265(7) 0.44408(5) 0.0278(2) Uani 0.118(8) 1 d P C 2 O1B O 0.7789(19) 0.0782(18) 0.5325(12) 0.034(6) Uiso 0.118(8) 1 d P C 2 #H1B H 0.7246 0.0177 0.5263 0.052 Uiso 0.118(8) 1 calc PR C 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 C1 0.0217(13) 0.0211(13) 0.0288(14) -0.0152(11) -0.0020(11) -0.0046(10) C2 0.0210(13) 0.0217(14) 0.0354(15) -0.0123(12) -0.0024(12) -0.0057(11) C3 0.0384(16) 0.0198(14) 0.0351(15) -0.0154(12) -0.0094(13) -0.0009(12) C4 0.0405(17) 0.0342(16) 0.0364(16) -0.0227(13) -0.0066(14) 0.0058(13) C5 0.0514(19) 0.0201(14) 0.0429(17) -0.0110(13) -0.0148(15) -0.0016(13) C6 0.0380(16) 0.0239(14) 0.0381(16) -0.0173(13) -0.0126(14) -0.0056(12) C7 0.0258(14) 0.0303(15) 0.0308(14) -0.0134(12) -0.0064(12) -0.0026(12) C8 0.0330(16) 0.0359(17) 0.0436(18) -0.0074(14) -0.0153(15) 0.0018(13) C9 0.0220(13) 0.0310(16) 0.0376(16) -0.0118(13) -0.0028(13) -0.0027(11) C10 0.0384(17) 0.0405(18) 0.0365(16) -0.0208(14) -0.0094(14) -0.0100(14) C11 0.0361(15) 0.0311(16) 0.0224(13) -0.0098(12) 0.0004(12) -0.0054(12) C12 0.0363(17) 0.0453(19) 0.0321(16) -0.0145(14) 0.0028(14) -0.0089(14) C13 0.0389(17) 0.0407(18) 0.0357(16) -0.0154(14) 0.0028(14) -0.0025(14) C14 0.0383(18) 0.063(2) 0.047(2) -0.0211(18) 0.0062(16) -0.0049(17) C15 0.0384(16) 0.0304(15) 0.0292(14) -0.0173(13) -0.0005(13) -0.0064(13) C16 0.0340(16) 0.0424(18) 0.0406(17) -0.0242(15) 0.0003(14) -0.0028(14) C17 0.0265(14) 0.0344(17) 0.0499(18) -0.0229(15) -0.0046(14) -0.0041(12) C18 0.0300(15) 0.0336(17) 0.059(2) -0.0284(16) -0.0001(15) -0.0088(13) B1 0.0201(14) 0.0261(16) 0.0355(17) -0.0167(14) -0.0016(13) -0.0036(12) B2 0.0257(15) 0.0237(16) 0.0312(16) -0.0150(13) -0.0035(13) -0.0047(12) B3 0.0247(15) 0.0237(16) 0.0435(19) -0.0149(15) -0.0099(15) -0.0030(13) B4 0.0208(15) 0.0281(17) 0.052(2) -0.0231(16) -0.0002(15) -0.0015(13) B5 0.0265(15) 0.0265(16) 0.0358(17) -0.0210(14) 0.0011(14) -0.0032(13) B6 0.0272(16) 0.0250(17) 0.0409(18) -0.0149(14) -0.0079(15) -0.0032(13) B7 0.0230(15) 0.0225(16) 0.056(2) -0.0157(16) -0.0100(16) 0.0009(13) B8 0.0240(15) 0.0272(17) 0.052(2) -0.0238(16) -0.0033(16) -0.0014(13) B9 0.0224(15) 0.0217(15) 0.0385(18) -0.0166(14) -0.0017(14) -0.0034(12) B10 0.0230(15) 0.0259(17) 0.049(2) -0.0179(15) -0.0051(15) -0.0001(13) P1 0.0256(4) 0.0237(4) 0.0233(4) -0.0120(3) -0.0025(3) -0.0041(3) P2A 0.0256(4) 0.0250(4) 0.0346(4) -0.0141(3) -0.0014(3) -0.0051(3) P2B 0.0256(4) 0.0250(4) 0.0346(4) -0.0141(3) -0.0014(3) -0.0051(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 B2 1.550(4) . ? C1 B1 1.615(4) . ? C1 B5 1.626(4) . ? C1 P1 1.763(3) . ? C2 B9 1.540(4) . ? C2 B6 1.611(4) . ? C2 B10 1.626(4) . ? C2 P2A 1.740(3) . ? C3 C4 1.535(4) . ? C3 C6 1.539(4) . ? C3 C5 1.546(4) . ? C3 P1 1.868(3) . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 C10 1.540(4) . ? C7 C9 1.540(4) . ? C7 C8 1.545(4) . ? C7 P1 1.874(3) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C12 1.518(4) . ? C11 P1 1.822(3) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 C13 1.532(4) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.517(5) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C16 1.538(4) . ? C15 P2A 1.805(3) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 C18 1.534(4) . ? C17 P2A 1.783(3) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? B1 B4 1.761(4) . ? B1 B3 1.800(5) . ? B1 B2 1.854(4) . ? B1 B5 1.868(4) . ? B1 H1 1.1200 . ? B2 B3 1.780(5) . ? B2 B6 2.001(5) . ? B2 H2 1.108(17) . ? B3 B7 1.788(4) . ? B3 B4 1.789(5) . ? B3 B6 1.813(5) . ? B3 H3 1.1200 . ? B4 B7 1.740(5) . ? B4 B8 1.785(4) . ? B4 B5 1.862(5) . ? B4 H4 1.1200 . ? B5 B8 1.832(5) . ? B5 B9 2.021(5) . ? B5 H5 1.096(17) . ? B6 B7 1.844(5) . ? B6 B10 1.849(5) . ? B6 H6 1.088(17) . ? B7 B10 1.759(5) . ? B7 B8 1.814(5) . ? B7 H7 1.1200 . ? B8 B9 1.748(4) . ? B8 B10 1.799(5) . ? B8 H8 1.1200 . ? B9 B10 1.844(5) . ? B9 H9 1.134(17) . ? B10 H10 1.1200 . ? P2A H2A 1.0000 . ? #O1B H1B 0.8400 . ? 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 B2 C1 B1 71.7(2) . . ? B2 C1 B5 110.6(2) . . ? B1 C1 B5 70.38(19) . . ? B2 C1 P1 129.9(2) . . ? B1 C1 P1 123.40(19) . . ? B5 C1 P1 119.5(2) . . ? B9 C2 B6 115.1(2) . . ? B9 C2 B10 71.2(2) . . ? B6 C2 B10 69.7(2) . . ? B9 C2 P2A 129.4(2) . . ? B6 C2 P2A 114.3(2) . . ? B10 C2 P2A 117.8(2) . . ? C4 C3 C6 107.7(2) . . ? C4 C3 C5 109.1(2) . . ? C6 C3 C5 107.8(2) . . ? C4 C3 P1 111.5(2) . . ? C6 C3 P1 110.23(19) . . ? C5 C3 P1 110.5(2) . . ? C3 C4 H4A 109.5 . . ? C3 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C3 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C3 C5 H5A 109.5 . . ? C3 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C3 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C3 C6 H6A 109.5 . . ? C3 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C3 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C10 C7 C9 108.3(2) . . ? C10 C7 C8 107.6(3) . . ? C9 C7 C8 109.0(2) . . ? C10 C7 P1 108.27(19) . . ? C9 C7 P1 108.7(2) . . ? C8 C7 P1 114.8(2) . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C7 C10 H10A 109.5 . . ? C7 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C7 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C12 C11 P1 120.7(2) . . ? C12 C11 H11A 107.2 . . ? P1 C11 H11A 107.2 . . ? C12 C11 H11B 107.2 . . ? P1 C11 H11B 107.2 . . ? H11A C11 H11B 106.8 . . ? C11 C12 C13 111.7(3) . . ? C11 C12 H12A 109.3 . . ? C13 C12 H12A 109.3 . . ? C11 C12 H12B 109.3 . . ? C13 C12 H12B 109.3 . . ? H12A C12 H12B 107.9 . . ? C14 C13 C12 112.5(3) . . ? C14 C13 H13A 109.1 . . ? C12 C13 H13A 109.1 . . ? C14 C13 H13B 109.1 . . ? C12 C13 H13B 109.1 . . ? H13A C13 H13B 107.8 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C16 C15 P2A 114.0(2) . . ? C16 C15 H15A 108.8 . . ? P2A C15 H15A 108.8 . . ? C16 C15 H15B 108.8 . . ? P2A C15 H15B 108.8 . . ? H15A C15 H15B 107.6 . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C18 C17 P2A 113.6(2) . . ? C18 C17 H17A 108.8 . . ? P2A C17 H17A 108.8 . . ? C18 C17 H17B 108.8 . . ? P2A C17 H17B 108.8 . . ? H17A C17 H17B 107.7 . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C1 B1 B4 110.3(2) . . ? C1 B1 B3 104.2(2) . . ? B4 B1 B3 60.30(19) . . ? C1 B1 B2 52.54(16) . . ? B4 B1 B2 103.7(2) . . ? B3 B1 B2 58.29(18) . . ? C1 B1 B5 55.08(16) . . ? B4 B1 B5 61.66(18) . . ? B3 B1 B5 99.7(2) . . ? B2 B1 B5 89.16(19) . . ? C1 B1 H1 123.3 . . ? B4 B1 H1 118.6 . . ? B3 B1 H1 123.7 . . ? B2 B1 H1 131.3 . . ? B5 B1 H1 130.8 . . ? C1 B2 B3 107.9(2) . . ? C1 B2 B1 55.80(17) . . ? B3 B2 B1 59.33(18) . . ? C1 B2 B6 118.9(2) . . ? B3 B2 B6 56.96(17) . . ? B1 B2 B6 106.8(2) . . ? C1 B2 H2 123.2(16) . . ? B3 B2 H2 121.0(16) . . ? B1 B2 H2 130.3(16) . . ? B6 B2 H2 111.4(16) . . ? B2 B3 B7 116.4(2) . . ? B2 B3 B4 105.6(2) . . ? B7 B3 B4 58.22(19) . . ? B2 B3 B1 62.38(18) . . ? B7 B3 B1 112.6(2) . . ? B4 B3 B1 58.79(19) . . ? B2 B3 B6 67.66(19) . . ? B7 B3 B6 61.61(18) . . ? B4 B3 B6 105.6(2) . . ? B1 B3 B6 117.9(2) . . ? B2 B3 H3 117.3 . . ? B7 B3 H3 118.5 . . ? B4 B3 H3 127.7 . . ? B1 B3 H3 117.3 . . ? B6 B3 H3 117.0 . . ? B7 B4 B1 116.9(2) . . ? B7 B4 B8 61.9(2) . . ? B1 B4 B8 116.5(2) . . ? B7 B4 B3 60.9(2) . . ? B1 B4 B3 60.92(18) . . ? B8 B4 B3 106.7(2) . . ? B7 B4 B5 108.0(2) . . ? B1 B4 B5 61.99(18) . . ? B8 B4 B5 60.26(19) . . ? B3 B4 B5 100.3(2) . . ? B7 B4 H4 118.0 . . ? B1 B4 H4 114.5 . . ? B8 B4 H4 119.0 . . ? B3 B4 H4 126.3 . . ? B5 B4 H4 125.5 . . ? C1 B5 B8 128.9(2) . . ? C1 B5 B4 105.1(2) . . ? B8 B5 B4 57.79(18) . . ? C1 B5 B1 54.54(16) . . ? B8 B5 B1 109.2(2) . . ? B4 B5 B1 56.35(17) . . ? C1 B5 B9 92.15(19) . . ? B8 B5 B9 53.69(16) . . ? B4 B5 B9 102.5(2) . . ? B1 B5 B9 122.9(2) . . ? C1 B5 H5 114.1(17) . . ? B8 B5 H5 115.3(16) . . ? B4 B5 H5 121.4(17) . . ? B1 B5 H5 118.6(16) . . ? B9 B5 H5 117.1(16) . . ? C2 B6 B3 125.6(3) . . ? C2 B6 B7 105.2(2) . . ? B3 B6 B7 58.51(18) . . ? C2 B6 B10 55.55(17) . . ? B3 B6 B10 110.0(2) . . ? B7 B6 B10 56.87(17) . . ? C2 B6 B2 86.3(2) . . ? B3 B6 B2 55.38(17) . . ? B7 B6 B2 104.0(2) . . ? B10 B6 B2 121.4(2) . . ? C2 B6 H6 119.7(17) . . ? B3 B6 H6 111.9(17) . . ? B7 B6 H6 120.1(18) . . ? B10 B6 H6 121.5(17) . . ? B2 B6 H6 115.7(17) . . ? B4 B7 B10 115.4(3) . . ? B4 B7 B3 60.93(19) . . ? B10 B7 B3 115.5(2) . . ? B4 B7 B8 60.3(2) . . ? B10 B7 B8 60.43(19) . . ? B3 B7 B8 105.5(2) . . ? B4 B7 B6 106.3(2) . . ? B10 B7 B6 61.71(18) . . ? B3 B7 B6 59.88(18) . . ? B8 B7 B6 99.4(2) . . ? B4 B7 H7 119.3 . . ? B10 B7 H7 115.2 . . ? B3 B7 H7 119.7 . . ? B8 B7 H7 126.8 . . ? B6 B7 H7 126.1 . . ? B9 B8 B4 118.1(2) . . ? B9 B8 B10 62.63(19) . . ? B4 B8 B10 111.2(3) . . ? B9 B8 B7 107.4(2) . . ? B4 B8 B7 57.80(19) . . ? B10 B8 B7 58.25(19) . . ? B9 B8 B5 68.69(19) . . ? B4 B8 B5 61.95(19) . . ? B10 B8 B5 117.5(2) . . ? B7 B8 B5 106.1(2) . . ? B9 B8 H8 115.5 . . ? B4 B8 H8 118.6 . . ? B10 B8 H8 118.4 . . ? B7 B8 H8 127.4 . . ? B5 B8 H8 116.6 . . ? C2 B9 B8 106.7(2) . . ? C2 B9 B10 56.59(18) . . ? B8 B9 B10 60.02(19) . . ? C2 B9 B5 112.3(2) . . ? B8 B9 B5 57.61(17) . . ? B10 B9 B5 106.7(2) . . ? C2 B9 H9 122.8(15) . . ? B8 B9 H9 123.5(15) . . ? B10 B9 H9 127.8(16) . . ? B5 B9 H9 116.8(15) . . ? C2 B10 B7 108.5(2) . . ? C2 B10 B8 100.8(2) . . ? B7 B10 B8 61.3(2) . . ? C2 B10 B9 52.23(17) . . ? B7 B10 B9 105.7(2) . . ? B8 B10 B9 57.35(18) . . ? C2 B10 B6 54.79(17) . . ? B7 B10 B6 61.42(19) . . ? B8 B10 B6 99.8(2) . . ? B9 B10 B6 92.1(2) . . ? C2 B10 H10 125.5 . . ? B7 B10 H10 118.2 . . ? B8 B10 H10 125.0 . . ? B9 B10 H10 129.5 . . ? B6 B10 H10 129.6 . . ? C1 P1 C11 111.67(14) . . ? C1 P1 C3 112.59(13) . . ? C11 P1 C3 107.88(14) . . ? C1 P1 C7 109.72(13) . . ? C11 P1 C7 102.88(13) . . ? C3 P1 C7 111.69(13) . . ? C2 P2A C17 114.13(14) . . ? C2 P2A C15 112.57(13) . . ? C17 P2A C15 109.93(14) . . ? C2 P2A H2A 106.6 . . ? C17 P2A H2A 106.6 . . ? C15 P2A H2A 106.6 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag P1 C11 C12 C13 174.7(2) . . . . ? C11 C12 C13 C14 171.5(3) . . . . ? B2 C1 B1 B4 92.0(3) . . . . ? B5 C1 B1 B4 -28.9(2) . . . . ? P1 C1 B1 B4 -141.8(2) . . . . ? B2 C1 B1 B3 28.8(2) . . . . ? B5 C1 B1 B3 -92.0(2) . . . . ? P1 C1 B1 B3 154.99(19) . . . . ? B5 C1 B1 B2 -120.8(2) . . . . ? P1 C1 B1 B2 126.2(2) . . . . ? B2 C1 B1 B5 120.8(2) . . . . ? P1 C1 B1 B5 -113.0(2) . . . . ? B1 C1 B2 B3 -29.8(2) . . . . ? B5 C1 B2 B3 30.0(3) . . . . ? P1 C1 B2 B3 -148.4(2) . . . . ? B5 C1 B2 B1 59.8(2) . . . . ? P1 C1 B2 B1 -118.6(3) . . . . ? B1 C1 B2 B6 -91.3(3) . . . . ? B5 C1 B2 B6 -31.5(3) . . . . ? P1 C1 B2 B6 150.1(2) . . . . ? B4 B1 B2 C1 -105.3(2) . . . . ? B3 B1 B2 C1 -146.7(2) . . . . ? B5 B1 B2 C1 -44.77(18) . . . . ? C1 B1 B2 B3 146.7(2) . . . . ? B4 B1 B2 B3 41.4(2) . . . . ? B5 B1 B2 B3 101.9(2) . . . . ? C1 B1 B2 B6 113.9(2) . . . . ? B4 B1 B2 B6 8.7(3) . . . . ? B3 B1 B2 B6 -32.75(19) . . . . ? B5 B1 B2 B6 69.2(2) . . . . ? C1 B2 B3 B7 -74.4(3) . . . . ? B1 B2 B3 B7 -102.9(3) . . . . ? B6 B2 B3 B7 38.9(2) . . . . ? C1 B2 B3 B4 -12.6(3) . . . . ? B1 B2 B3 B4 -41.1(2) . . . . ? B6 B2 B3 B4 100.8(2) . . . . ? C1 B2 B3 B1 28.5(2) . . . . ? B6 B2 B3 B1 141.8(2) . . . . ? C1 B2 B3 B6 -113.3(2) . . . . ? B1 B2 B3 B6 -141.8(2) . . . . ? C1 B1 B3 B2 -26.72(19) . . . . ? B4 B1 B3 B2 -132.3(2) . . . . ? B5 B1 B3 B2 -82.9(2) . . . . ? C1 B1 B3 B7 82.3(3) . . . . ? B4 B1 B3 B7 -23.2(2) . . . . ? B2 B1 B3 B7 109.0(2) . . . . ? B5 B1 B3 B7 26.1(3) . . . . ? C1 B1 B3 B4 105.6(2) . . . . ? B2 B1 B3 B4 132.3(2) . . . . ? B5 B1 B3 B4 49.33(19) . . . . ? C1 B1 B3 B6 13.6(3) . . . . ? B4 B1 B3 B6 -92.0(3) . . . . ? B2 B1 B3 B6 40.3(2) . . . . ? B5 B1 B3 B6 -42.7(3) . . . . ? C1 B1 B4 B7 -70.3(3) . . . . ? B3 B1 B4 B7 24.8(2) . . . . ? B2 B1 B4 B7 -15.6(3) . . . . ? B5 B1 B4 B7 -97.0(3) . . . . ? C1 B1 B4 B8 0.1(4) . . . . ? B3 B1 B4 B8 95.2(3) . . . . ? B2 B1 B4 B8 54.8(3) . . . . ? B5 B1 B4 B8 -26.6(2) . . . . ? C1 B1 B4 B3 -95.1(2) . . . . ? B2 B1 B4 B3 -40.4(2) . . . . ? B5 B1 B4 B3 -121.8(2) . . . . ? C1 B1 B4 B5 26.7(2) . . . . ? B3 B1 B4 B5 121.8(2) . . . . ? B2 B1 B4 B5 81.5(2) . . . . ? B2 B3 B4 B7 -111.7(2) . . . . ? B1 B3 B4 B7 -154.6(2) . . . . ? B6 B3 B4 B7 -41.1(2) . . . . ? B2 B3 B4 B1 42.9(2) . . . . ? B7 B3 B4 B1 154.6(2) . . . . ? B6 B3 B4 B1 113.5(2) . . . . ? B2 B3 B4 B8 -68.6(3) . . . . ? B7 B3 B4 B8 43.1(2) . . . . ? B1 B3 B4 B8 -111.5(3) . . . . ? B6 B3 B4 B8 2.0(3) . . . . ? B2 B3 B4 B5 -6.8(3) . . . . ? B7 B3 B4 B5 104.9(2) . . . . ? B1 B3 B4 B5 -49.7(2) . . . . ? B6 B3 B4 B5 63.9(3) . . . . ? B2 C1 B5 B8 26.3(4) . . . . ? B1 C1 B5 B8 86.8(3) . . . . ? P1 C1 B5 B8 -155.1(2) . . . . ? B2 C1 B5 B4 -34.3(3) . . . . ? B1 C1 B5 B4 26.3(2) . . . . ? P1 C1 B5 B4 144.3(2) . . . . ? B2 C1 B5 B1 -60.6(2) . . . . ? P1 C1 B5 B1 118.0(2) . . . . ? B2 C1 B5 B9 69.3(2) . . . . ? B1 C1 B5 B9 129.9(2) . . . . ? P1 C1 B5 B9 -112.1(2) . . . . ? B7 B4 B5 C1 85.8(3) . . . . ? B1 B4 B5 C1 -25.7(2) . . . . ? B8 B4 B5 C1 126.8(3) . . . . ? B3 B4 B5 C1 23.3(3) . . . . ? B7 B4 B5 B8 -41.0(2) . . . . ? B1 B4 B5 B8 -152.5(2) . . . . ? B3 B4 B5 B8 -103.5(2) . . . . ? B7 B4 B5 B1 111.5(3) . . . . ? B8 B4 B5 B1 152.5(2) . . . . ? B3 B4 B5 B1 48.99(19) . . . . ? B7 B4 B5 B9 -9.9(3) . . . . ? B1 B4 B5 B9 -121.4(2) . . . . ? B8 B4 B5 B9 31.07(19) . . . . ? B3 B4 B5 B9 -72.4(2) . . . . ? B4 B1 B5 C1 149.1(3) . . . . ? B3 B1 B5 C1 100.6(2) . . . . ? B2 B1 B5 C1 42.98(18) . . . . ? C1 B1 B5 B8 -124.6(3) . . . . ? B4 B1 B5 B8 24.5(2) . . . . ? B3 B1 B5 B8 -24.0(3) . . . . ? B2 B1 B5 B8 -81.6(2) . . . . ? C1 B1 B5 B4 -149.1(3) . . . . ? B3 B1 B5 B4 -48.5(2) . . . . ? B2 B1 B5 B4 -106.1(2) . . . . ? C1 B1 B5 B9 -66.0(3) . . . . ? B4 B1 B5 B9 83.0(3) . . . . ? B3 B1 B5 B9 34.6(3) . . . . ? B2 B1 B5 B9 -23.0(3) . . . . ? B9 C2 B6 B3 34.7(4) . . . . ? B10 C2 B6 B3 91.1(3) . . . . ? P2A C2 B6 B3 -156.7(2) . . . . ? B9 C2 B6 B7 -27.2(3) . . . . ? B10 C2 B6 B7 29.2(2) . . . . ? P2A C2 B6 B7 141.4(2) . . . . ? B9 C2 B6 B10 -56.4(2) . . . . ? P2A C2 B6 B10 112.3(2) . . . . ? B9 C2 B6 B2 76.3(3) . . . . ? B10 C2 B6 B2 132.7(2) . . . . ? P2A C2 B6 B2 -115.01(19) . . . . ? B2 B3 B6 C2 53.7(3) . . . . ? B7 B3 B6 C2 -86.5(3) . . . . ? B4 B3 B6 C2 -47.1(4) . . . . ? B1 B3 B6 C2 15.4(4) . . . . ? B2 B3 B6 B7 140.3(2) . . . . ? B4 B3 B6 B7 39.4(2) . . . . ? B1 B3 B6 B7 102.0(3) . . . . ? B2 B3 B6 B10 115.0(3) . . . . ? B7 B3 B6 B10 -25.2(2) . . . . ? B4 B3 B6 B10 14.2(3) . . . . ? B1 B3 B6 B10 76.8(3) . . . . ? B7 B3 B6 B2 -140.3(2) . . . . ? B4 B3 B6 B2 -100.8(2) . . . . ? B1 B3 B6 B2 -38.3(2) . . . . ? C1 B2 B6 C2 -45.5(3) . . . . ? B3 B2 B6 C2 -138.9(2) . . . . ? B1 B2 B6 C2 -105.2(2) . . . . ? C1 B2 B6 B3 93.4(3) . . . . ? B1 B2 B6 B3 33.7(2) . . . . ? C1 B2 B6 B7 59.2(3) . . . . ? B3 B2 B6 B7 -34.2(2) . . . . ? B1 B2 B6 B7 -0.5(3) . . . . ? C1 B2 B6 B10 -0.3(4) . . . . ? B3 B2 B6 B10 -93.7(3) . . . . ? B1 B2 B6 B10 -60.0(3) . . . . ? B1 B4 B7 B10 81.5(3) . . . . ? B8 B4 B7 B10 -25.8(2) . . . . ? B3 B4 B7 B10 106.4(3) . . . . ? B5 B4 B7 B10 14.4(3) . . . . ? B1 B4 B7 B3 -24.8(2) . . . . ? B8 B4 B7 B3 -132.1(2) . . . . ? B5 B4 B7 B3 -92.0(2) . . . . ? B1 B4 B7 B8 107.3(3) . . . . ? B3 B4 B7 B8 132.1(2) . . . . ? B5 B4 B7 B8 40.2(2) . . . . ? B1 B4 B7 B6 15.6(3) . . . . ? B8 B4 B7 B6 -91.7(2) . . . . ? B3 B4 B7 B6 40.4(2) . . . . ? B5 B4 B7 B6 -51.5(3) . . . . ? B2 B3 B7 B4 92.6(3) . . . . ? B1 B3 B7 B4 23.4(2) . . . . ? B6 B3 B7 B4 134.0(2) . . . . ? B2 B3 B7 B10 -13.5(4) . . . . ? B4 B3 B7 B10 -106.2(3) . . . . ? B1 B3 B7 B10 -82.8(3) . . . . ? B6 B3 B7 B10 27.8(3) . . . . ? B2 B3 B7 B8 50.7(3) . . . . ? B4 B3 B7 B8 -41.9(2) . . . . ? B1 B3 B7 B8 -18.6(3) . . . . ? B6 B3 B7 B8 92.0(2) . . . . ? B2 B3 B7 B6 -41.3(3) . . . . ? B4 B3 B7 B6 -134.0(2) . . . . ? B1 B3 B7 B6 -110.6(3) . . . . ? C2 B6 B7 B4 81.8(3) . . . . ? B3 B6 B7 B4 -40.9(2) . . . . ? B10 B6 B7 B4 110.5(3) . . . . ? B2 B6 B7 B4 -8.1(3) . . . . ? C2 B6 B7 B10 -28.7(2) . . . . ? B3 B6 B7 B10 -151.4(3) . . . . ? B2 B6 B7 B10 -118.6(2) . . . . ? C2 B6 B7 B3 122.7(3) . . . . ? B10 B6 B7 B3 151.4(3) . . . . ? B2 B6 B7 B3 32.8(2) . . . . ? C2 B6 B7 B8 20.2(3) . . . . ? B3 B6 B7 B8 -102.6(2) . . . . ? B10 B6 B7 B8 48.9(2) . . . . ? B2 B6 B7 B8 -69.7(2) . . . . ? B7 B4 B8 B9 93.7(3) . . . . ? B1 B4 B8 B9 -14.2(4) . . . . ? B3 B4 B8 B9 51.1(4) . . . . ? B5 B4 B8 B9 -41.3(3) . . . . ? B7 B4 B8 B10 24.3(2) . . . . ? B1 B4 B8 B10 -83.6(3) . . . . ? B3 B4 B8 B10 -18.3(3) . . . . ? B5 B4 B8 B10 -110.7(3) . . . . ? B1 B4 B8 B7 -107.9(3) . . . . ? B3 B4 B8 B7 -42.6(2) . . . . ? B5 B4 B8 B7 -135.0(2) . . . . ? B7 B4 B8 B5 135.0(2) . . . . ? B1 B4 B8 B5 27.1(2) . . . . ? B3 B4 B8 B5 92.5(2) . . . . ? B4 B7 B8 B9 -112.7(2) . . . . ? B10 B7 B8 B9 40.5(2) . . . . ? B3 B7 B8 B9 -70.4(3) . . . . ? B6 B7 B8 B9 -9.2(3) . . . . ? B10 B7 B8 B4 153.2(2) . . . . ? B3 B7 B8 B4 42.3(2) . . . . ? B6 B7 B8 B4 103.5(2) . . . . ? B4 B7 B8 B10 -153.2(2) . . . . ? B3 B7 B8 B10 -110.9(2) . . . . ? B6 B7 B8 B10 -49.7(2) . . . . ? B4 B7 B8 B5 -40.5(2) . . . . ? B10 B7 B8 B5 112.7(2) . . . . ? B3 B7 B8 B5 1.8(3) . . . . ? B6 B7 B8 B5 63.0(2) . . . . ? C1 B5 B8 B9 57.8(3) . . . . ? B4 B5 B8 B9 141.3(2) . . . . ? B1 B5 B8 B9 117.3(2) . . . . ? C1 B5 B8 B4 -83.5(3) . . . . ? B1 B5 B8 B4 -24.0(2) . . . . ? B9 B5 B8 B4 -141.3(2) . . . . ? C1 B5 B8 B10 17.2(4) . . . . ? B4 B5 B8 B10 100.7(3) . . . . ? B1 B5 B8 B10 76.6(3) . . . . ? B9 B5 B8 B10 -40.6(2) . . . . ? C1 B5 B8 B7 -45.0(4) . . . . ? B4 B5 B8 B7 38.5(2) . . . . ? B1 B5 B8 B7 14.5(3) . . . . ? B9 B5 B8 B7 -102.8(2) . . . . ? B6 C2 B9 B8 20.9(3) . . . . ? B10 C2 B9 B8 -34.7(2) . . . . ? P2A C2 B9 B8 -145.7(2) . . . . ? B6 C2 B9 B10 55.6(2) . . . . ? P2A C2 B9 B10 -111.0(3) . . . . ? B6 C2 B9 B5 -40.3(3) . . . . ? B10 C2 B9 B5 -95.9(2) . . . . ? P2A C2 B9 B5 153.1(2) . . . . ? B4 B8 B9 C2 -67.4(3) . . . . ? B10 B8 B9 C2 33.2(2) . . . . ? B7 B8 B9 C2 -5.2(3) . . . . ? B5 B8 B9 C2 -106.2(2) . . . . ? B4 B8 B9 B10 -100.7(3) . . . . ? B7 B8 B9 B10 -38.4(2) . . . . ? B5 B8 B9 B10 -139.4(2) . . . . ? B4 B8 B9 B5 38.7(3) . . . . ? B10 B8 B9 B5 139.4(2) . . . . ? B7 B8 B9 B5 101.0(2) . . . . ? C1 B5 B9 C2 -42.6(3) . . . . ? B8 B5 B9 C2 96.2(3) . . . . ? B4 B5 B9 C2 63.4(3) . . . . ? B1 B5 B9 C2 5.5(4) . . . . ? C1 B5 B9 B8 -138.8(3) . . . . ? B4 B5 B9 B8 -32.8(2) . . . . ? B1 B5 B9 B8 -90.6(3) . . . . ? C1 B5 B9 B10 -102.7(2) . . . . ? B8 B5 B9 B10 36.1(2) . . . . ? B4 B5 B9 B10 3.2(2) . . . . ? B1 B5 B9 B10 -54.6(3) . . . . ? B9 C2 B10 B7 95.8(3) . . . . ? B6 C2 B10 B7 -31.4(2) . . . . ? P2A C2 B10 B7 -138.8(2) . . . . ? B9 C2 B10 B8 32.6(2) . . . . ? B6 C2 B10 B8 -94.5(2) . . . . ? P2A C2 B10 B8 157.99(19) . . . . ? B6 C2 B10 B9 -127.1(2) . . . . ? P2A C2 B10 B9 125.4(2) . . . . ? B9 C2 B10 B6 127.1(2) . . . . ? P2A C2 B10 B6 -107.5(2) . . . . ? B4 B7 B10 C2 -66.7(3) . . . . ? B3 B7 B10 C2 1.7(4) . . . . ? B8 B7 B10 C2 -92.4(3) . . . . ? B6 B7 B10 C2 29.0(2) . . . . ? B4 B7 B10 B8 25.7(2) . . . . ? B3 B7 B10 B8 94.0(3) . . . . ? B6 B7 B10 B8 121.3(2) . . . . ? B4 B7 B10 B9 -11.9(3) . . . . ? B3 B7 B10 B9 56.4(3) . . . . ? B8 B7 B10 B9 -37.6(2) . . . . ? B6 B7 B10 B9 83.7(2) . . . . ? B4 B7 B10 B6 -95.6(3) . . . . ? B3 B7 B10 B6 -27.3(3) . . . . ? B8 B7 B10 B6 -121.3(2) . . . . ? B9 B8 B10 C2 -30.4(2) . . . . ? B4 B8 B10 C2 81.2(3) . . . . ? B7 B8 B10 C2 105.3(2) . . . . ? B5 B8 B10 C2 12.7(3) . . . . ? B9 B8 B10 B7 -135.8(2) . . . . ? B4 B8 B10 B7 -24.2(2) . . . . ? B5 B8 B10 B7 -92.7(3) . . . . ? B4 B8 B10 B9 111.6(3) . . . . ? B7 B8 B10 B9 135.8(2) . . . . ? B5 B8 B10 B9 43.1(2) . . . . ? B9 B8 B10 B6 -86.2(2) . . . . ? B4 B8 B10 B6 25.4(3) . . . . ? B7 B8 B10 B6 49.6(2) . . . . ? B5 B8 B10 B6 -43.1(3) . . . . ? B8 B9 B10 C2 141.0(2) . . . . ? B5 B9 B10 C2 106.0(2) . . . . ? C2 B9 B10 B7 -101.5(2) . . . . ? B8 B9 B10 B7 39.5(2) . . . . ? B5 B9 B10 B7 4.5(3) . . . . ? C2 B9 B10 B8 -141.0(2) . . . . ? B5 B9 B10 B8 -35.01(19) . . . . ? C2 B9 B10 B6 -40.68(19) . . . . ? B8 B9 B10 B6 100.3(2) . . . . ? B5 B9 B10 B6 65.3(2) . . . . ? B3 B6 B10 C2 -120.1(3) . . . . ? B7 B6 B10 C2 -145.8(3) . . . . ? B2 B6 B10 C2 -59.2(3) . . . . ? C2 B6 B10 B7 145.8(3) . . . . ? B3 B6 B10 B7 25.7(2) . . . . ? B2 B6 B10 B7 86.6(3) . . . . ? C2 B6 B10 B8 96.3(2) . . . . ? B3 B6 B10 B8 -23.8(3) . . . . ? B7 B6 B10 B8 -49.5(2) . . . . ? B2 B6 B10 B8 37.1(3) . . . . ? C2 B6 B10 B9 39.09(18) . . . . ? B3 B6 B10 B9 -81.0(2) . . . . ? B7 B6 B10 B9 -106.7(2) . . . . ? B2 B6 B10 B9 -20.1(3) . . . . ? B2 C1 P1 C11 145.9(2) . . . . ? B1 C1 P1 C11 52.5(2) . . . . ? B5 C1 P1 C11 -32.4(2) . . . . ? B2 C1 P1 C3 24.4(3) . . . . ? B1 C1 P1 C3 -69.0(2) . . . . ? B5 C1 P1 C3 -153.9(2) . . . . ? B2 C1 P1 C7 -100.7(3) . . . . ? B1 C1 P1 C7 165.9(2) . . . . ? B5 C1 P1 C7 81.0(2) . . . . ? C12 C11 P1 C1 -68.7(3) . . . . ? C12 C11 P1 C3 55.5(3) . . . . ? C12 C11 P1 C7 173.7(2) . . . . ? C4 C3 P1 C1 -76.6(2) . . . . ? C6 C3 P1 C1 43.0(2) . . . . ? C5 C3 P1 C1 162.0(2) . . . . ? C4 C3 P1 C11 159.8(2) . . . . ? C6 C3 P1 C11 -80.7(2) . . . . ? C5 C3 P1 C11 38.3(2) . . . . ? C4 C3 P1 C7 47.4(2) . . . . ? C6 C3 P1 C7 166.95(19) . . . . ? C5 C3 P1 C7 -74.0(2) . . . . ? C10 C7 P1 C1 -72.4(2) . . . . ? C9 C7 P1 C1 45.1(2) . . . . ? C8 C7 P1 C1 167.5(2) . . . . ? C10 C7 P1 C11 46.6(2) . . . . ? C9 C7 P1 C11 164.04(19) . . . . ? C8 C7 P1 C11 -73.6(2) . . . . ? C10 C7 P1 C3 162.0(2) . . . . ? C9 C7 P1 C3 -80.5(2) . . . . ? C8 C7 P1 C3 41.9(3) . . . . ? B9 C2 P2A C17 2.1(3) . . . . ? B6 C2 P2A C17 -164.6(2) . . . . ? B10 C2 P2A C17 -85.7(3) . . . . ? B9 C2 P2A C15 -124.2(3) . . . . ? B6 C2 P2A C15 69.2(2) . . . . ? B10 C2 P2A C15 148.0(2) . . . . ? C18 C17 P2A C2 64.3(3) . . . . ? C18 C17 P2A C15 -168.1(2) . . . . ? C16 C15 P2A C2 -173.1(2) . . . . ? C16 C15 P2A C17 58.4(3) . . . . ? _diffrn_measured_fraction_theta_max 0.896 _diffrn_reflns_theta_full 70.06 _diffrn_measured_fraction_theta_full 0.896 _refine_diff_density_max 0.842 _refine_diff_density_min -0.623 _refine_diff_density_rms 0.090