Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2011 data_global _journal_coden_Cambridge 222 _publ_requested_journal 'Dalton Transactions' loop_ _publ_author_name 'Alan Welch' _publ_contact_author_name 'Alan Welch' _publ_contact_author_address ; EDINBURGH EH14 4AS ; _publ_contact_author_email a.j.welch@hw.ac.uk data_hut299 _database_code_depnum_ccdc_archive 'CCDC 805457' #TrackingRef '- 1.cif' _audit_update_record ; 2009-09-29 # Formatted by publCIF ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C14 H15 B10 F5' _chemical_formula_sum 'C14 H15 B10 F5' _chemical_formula_weight 386.36 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' F F 0.0171 0.0103 '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' _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 7.9262(10) _cell_length_b 16.625(2) _cell_length_c 13.5738(17) _cell_angle_alpha 90.00 _cell_angle_beta 97.880(2) _cell_angle_gamma 90.00 _cell_volume 1771.8(4) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 2486 _cell_measurement_theta_min 3 _cell_measurement_theta_max 27 _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.31 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.448 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 776 _exptl_absorpt_coefficient_mu 0.112 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.970 _exptl_absorpt_correction_T_max 0.986 _exptl_absorpt_process_details 'APEX2 (Bruker, 2005)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART APEX2 CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 14612 _diffrn_reflns_av_R_equivalents 0.0669 _diffrn_reflns_av_sigmaI/netI 0.0785 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.95 _diffrn_reflns_theta_max 30.12 _reflns_number_total 5171 _reflns_number_gt 3209 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker, 2005)' _computing_cell_refinement 'APEX2 (Bruker, 2005)' _computing_data_reduction 'APEX2 (Bruker, 2005)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL ver. 5.1 (Sheldrick, 1998)' _computing_publication_material 'SHELXTL ver. 5.1 (Sheldrick, 1998)' _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^)+(0.0565P)^2^+0.4919P] 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 5171 _refine_ls_number_parameters 292 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1143 _refine_ls_R_factor_gt 0.0593 _refine_ls_wR_factor_ref 0.1359 _refine_ls_wR_factor_gt 0.1151 _refine_ls_goodness_of_fit_ref 1.016 _refine_ls_restrained_S_all 1.016 _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 0.7146(2) 0.63144(11) 0.80418(14) 0.0133(4) Uani 1 1 d . . . C2 C 0.7200(2) 0.73628(11) 0.81361(13) 0.0125(4) Uani 1 1 d . . . B3 B 0.7002(3) 0.67814(13) 0.91681(16) 0.0146(4) Uani 1 1 d . . . H3 H 0.576(3) 0.6785(13) 0.9400(16) 0.017 Uiso 1 1 d . . . B4 B 0.8287(3) 0.59057(13) 0.90899(16) 0.0153(4) Uani 1 1 d . . . H4 H 0.790(3) 0.5327(13) 0.9343(16) 0.018 Uiso 1 1 d . . . B5 B 0.9146(3) 0.59724(14) 0.79490(16) 0.0158(4) Uani 1 1 d . . . H5 H 0.922(3) 0.5448(13) 0.7486(16) 0.019 Uiso 1 1 d . . . B6 B 0.8434(3) 0.68842(13) 0.73551(16) 0.0143(4) Uani 1 1 d . . . H6 H 0.813(3) 0.6944(13) 0.6596(16) 0.017 Uiso 1 1 d . . . B7 B 0.8347(3) 0.76358(13) 0.92422(16) 0.0145(4) Uani 1 1 d . . . H7 H 0.791(3) 0.8154(13) 0.9604(16) 0.017 Uiso 1 1 d . . . B8 B 0.9055(3) 0.67295(14) 0.98508(17) 0.0168(4) Uani 1 1 d . . . H8 H 0.919(3) 0.6690(13) 1.0649(16) 0.020 Uiso 1 1 d . . . B9 B 1.0410(3) 0.62327(14) 0.90938(17) 0.0169(4) Uani 1 1 d . . . H9 H 1.146(3) 0.5871(14) 0.9394(16) 0.020 Uiso 1 1 d . . . B10 B 1.0497(3) 0.68308(13) 0.80123(17) 0.0163(4) Uani 1 1 d . . . H10 H 1.160(3) 0.6854(13) 0.7615(16) 0.020 Uiso 1 1 d . . . C11 C 0.5564(2) 0.58967(11) 0.75494(13) 0.0138(4) Uani 1 1 d . . . B11 B 0.9231(3) 0.77000(14) 0.81136(16) 0.0146(4) Uani 1 1 d . . . H11 H 0.937(3) 0.8266(13) 0.7743(16) 0.018 Uiso 1 1 d . . . F12 F 0.48129(14) 0.54210(7) 0.90942(8) 0.0185(3) Uani 1 1 d . . . C12 C 0.4508(2) 0.54581(11) 0.81013(13) 0.0148(4) Uani 1 1 d . . . B12 B 1.0450(3) 0.73007(14) 0.91976(17) 0.0175(4) Uani 1 1 d . . . H12 H 1.151(3) 0.7613(13) 0.9592(16) 0.021 Uiso 1 1 d . . . F13 F 0.21933(15) 0.46071(7) 0.82522(9) 0.0209(3) Uani 1 1 d . . . C13 C 0.3111(2) 0.50265(11) 0.76793(14) 0.0158(4) Uani 1 1 d . . . F14 F 0.12762(15) 0.46382(7) 0.62421(9) 0.0247(3) Uani 1 1 d . . . C14 C 0.2655(2) 0.50298(12) 0.66601(15) 0.0180(4) Uani 1 1 d . . . F15 F 0.32606(17) 0.54441(8) 0.50962(9) 0.0299(3) Uani 1 1 d . . . C15 C 0.3655(3) 0.54442(12) 0.60904(14) 0.0197(4) Uani 1 1 d . . . F16 F 0.59797(16) 0.62072(8) 0.58769(8) 0.0264(3) Uani 1 1 d . . . C16 C 0.5077(3) 0.58552(12) 0.65173(14) 0.0178(4) Uani 1 1 d . . . C21 C 0.5667(2) 0.78411(11) 0.77038(14) 0.0133(4) Uani 1 1 d . . . C22 C 0.5332(3) 0.79915(12) 0.66836(14) 0.0172(4) Uani 1 1 d . . . H22 H 0.6061 0.7777 0.6249 0.021 Uiso 1 1 calc R . . C23 C 0.3941(3) 0.84527(13) 0.63052(15) 0.0201(4) Uani 1 1 d . . . H23 H 0.3716 0.8550 0.5610 0.024 Uiso 1 1 calc R . . C24 C 0.2875(3) 0.87746(12) 0.69293(15) 0.0179(4) Uani 1 1 d . . . H24 H 0.1908 0.9081 0.6663 0.022 Uiso 1 1 calc R . . C25 C 0.3227(3) 0.86468(12) 0.79438(15) 0.0177(4) Uani 1 1 d . . . H25 H 0.2517 0.8879 0.8377 0.021 Uiso 1 1 calc R . . C26 C 0.4610(2) 0.81808(11) 0.83295(15) 0.0158(4) Uani 1 1 d . . . H26 H 0.4839 0.8092 0.9027 0.019 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 C1 0.0193(9) 0.0094(9) 0.0116(9) -0.0001(7) 0.0036(7) 0.0013(7) C2 0.0185(9) 0.0087(8) 0.0104(8) 0.0007(7) 0.0028(7) 0.0004(7) B3 0.0203(11) 0.0133(11) 0.0103(9) -0.0003(8) 0.0024(8) 0.0002(9) B4 0.0195(11) 0.0137(11) 0.0125(10) 0.0011(8) 0.0020(8) 0.0024(9) B5 0.0195(11) 0.0135(11) 0.0145(10) -0.0001(8) 0.0027(8) 0.0026(9) B6 0.0186(10) 0.0133(10) 0.0116(10) 0.0006(8) 0.0039(8) 0.0006(9) B7 0.0192(10) 0.0136(10) 0.0102(9) 0.0002(8) 0.0003(8) -0.0009(9) B8 0.0219(11) 0.0140(11) 0.0137(10) 0.0004(8) 0.0001(8) 0.0012(9) B9 0.0193(11) 0.0156(11) 0.0153(10) 0.0007(9) 0.0001(8) 0.0022(9) B10 0.0174(10) 0.0141(11) 0.0175(11) -0.0006(8) 0.0027(8) 0.0010(9) C11 0.0203(9) 0.0083(9) 0.0127(9) 0.0003(7) 0.0015(7) 0.0018(7) B11 0.0153(10) 0.0138(11) 0.0151(10) 0.0013(8) 0.0035(8) -0.0007(8) F12 0.0254(6) 0.0194(6) 0.0114(5) 0.0037(5) 0.0043(4) -0.0024(5) C12 0.0213(10) 0.0115(9) 0.0116(9) 0.0005(7) 0.0021(7) 0.0030(8) B12 0.0193(11) 0.0148(11) 0.0180(11) -0.0004(9) 0.0019(9) 0.0010(9) F13 0.0250(6) 0.0158(6) 0.0235(6) 0.0023(5) 0.0086(5) -0.0039(5) C13 0.0198(9) 0.0092(9) 0.0199(10) 0.0010(7) 0.0079(8) 0.0003(8) F14 0.0263(6) 0.0220(7) 0.0248(7) -0.0047(5) -0.0007(5) -0.0084(5) C14 0.0198(10) 0.0114(10) 0.0221(10) -0.0041(8) 0.0006(8) -0.0014(8) F15 0.0411(8) 0.0337(7) 0.0131(6) -0.0007(5) -0.0023(5) -0.0124(6) C15 0.0310(11) 0.0157(10) 0.0113(9) -0.0016(7) -0.0005(8) -0.0015(9) F16 0.0378(7) 0.0305(7) 0.0115(6) 0.0018(5) 0.0052(5) -0.0159(6) C16 0.0263(10) 0.0140(10) 0.0137(9) 0.0016(7) 0.0052(8) -0.0024(8) C21 0.0175(9) 0.0089(9) 0.0137(9) 0.0013(7) 0.0023(7) -0.0006(7) C22 0.0232(10) 0.0156(10) 0.0132(9) 0.0019(7) 0.0034(7) 0.0033(8) C23 0.0253(10) 0.0199(10) 0.0140(9) 0.0032(8) -0.0008(8) 0.0031(9) C24 0.0166(9) 0.0143(10) 0.0221(10) 0.0025(8) -0.0004(8) 0.0001(8) C25 0.0197(10) 0.0127(9) 0.0216(10) 0.0002(8) 0.0060(8) 0.0002(8) C26 0.0188(9) 0.0143(10) 0.0145(9) 0.0007(7) 0.0033(7) 0.0007(8) _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 C11 1.507(3) . ? C1 B5 1.705(3) . ? C1 B4 1.718(3) . ? C1 B3 1.732(3) . ? C1 C2 1.748(3) . ? C1 B6 1.752(3) . ? C2 C21 1.503(3) . ? C2 B7 1.707(3) . ? C2 B11 1.709(3) . ? C2 B3 1.727(3) . ? C2 B6 1.731(3) . ? B3 B8 1.761(3) . ? B3 B7 1.770(3) . ? B3 B4 1.788(3) . ? B3 H3 1.08(2) . ? B4 B9 1.768(3) . ? B4 B8 1.772(3) . ? B4 B5 1.779(3) . ? B4 H4 1.08(2) . ? B5 B6 1.772(3) . ? B5 B10 1.779(3) . ? B5 B9 1.783(3) . ? B5 H5 1.08(2) . ? B6 B10 1.754(3) . ? B6 B11 1.766(3) . ? B6 H6 1.03(2) . ? B7 B12 1.767(3) . ? B7 B8 1.772(3) . ? B7 B11 1.773(3) . ? B7 H7 1.07(2) . ? B8 B12 1.783(3) . ? B8 B9 1.787(3) . ? B8 H8 1.08(2) . ? B9 B12 1.781(3) . ? B9 B10 1.782(3) . ? B9 H9 1.06(2) . ? B10 B11 1.775(3) . ? B10 B12 1.793(3) . ? B10 H10 1.09(2) . ? C11 C12 1.402(3) . ? C11 C16 1.403(3) . ? B11 B12 1.775(3) . ? B11 H11 1.08(2) . ? F12 C12 1.338(2) . ? C12 C13 1.377(3) . ? B12 H12 1.07(2) . ? F13 C13 1.332(2) . ? C13 C14 1.381(3) . ? F14 C14 1.330(2) . ? C14 C15 1.367(3) . ? F15 C15 1.343(2) . ? C15 C16 1.376(3) . ? F16 C16 1.334(2) . ? C21 C26 1.392(3) . ? C21 C22 1.396(3) . ? C22 C23 1.383(3) . ? C22 H22 0.9500 . ? C23 C24 1.384(3) . ? C23 H23 0.9500 . ? C24 C25 1.383(3) . ? C24 H24 0.9500 . ? C25 C26 1.385(3) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C11 C1 B5 122.62(15) . . ? C11 C1 B4 119.77(15) . . ? B5 C1 B4 62.62(12) . . ? C11 C1 B3 116.52(16) . . ? B5 C1 B3 112.89(15) . . ? B4 C1 B3 62.43(12) . . ? C11 C1 C2 120.16(15) . . ? B5 C1 C2 108.92(14) . . ? B4 C1 C2 109.21(14) . . ? B3 C1 C2 59.49(11) . . ? C11 C1 B6 121.55(15) . . ? B5 C1 B6 61.67(12) . . ? B4 C1 B6 112.06(15) . . ? B3 C1 B6 109.93(14) . . ? C2 C1 B6 59.31(11) . . ? C21 C2 B7 120.50(15) . . ? C21 C2 B11 122.19(15) . . ? B7 C2 B11 62.55(12) . . ? C21 C2 B3 117.03(16) . . ? B7 C2 B3 62.08(12) . . ? B11 C2 B3 112.88(14) . . ? C21 C2 B6 119.91(15) . . ? B7 C2 B6 112.54(14) . . ? B11 C2 B6 61.78(12) . . ? B3 C2 B6 111.17(14) . . ? C21 C2 C1 119.26(15) . . ? B7 C2 C1 109.54(13) . . ? B11 C2 C1 109.85(14) . . ? B3 C2 C1 59.81(11) . . ? B6 C2 C1 60.47(11) . . ? C2 B3 C1 60.70(11) . . ? C2 B3 B8 105.91(16) . . ? C1 B3 B8 105.93(16) . . ? C2 B3 B7 58.40(12) . . ? C1 B3 B7 107.32(15) . . ? B8 B3 B7 60.25(12) . . ? C2 B3 B4 106.97(15) . . ? C1 B3 B4 58.38(11) . . ? B8 B3 B4 59.91(13) . . ? B7 B3 B4 108.26(16) . . ? C2 B3 H3 115.0(11) . . ? C1 B3 H3 115.8(11) . . ? B8 B3 H3 131.6(11) . . ? B7 B3 H3 123.2(11) . . ? B4 B3 H3 125.0(11) . . ? C1 B4 B9 105.88(15) . . ? C1 B4 B8 106.07(15) . . ? B9 B4 B8 60.64(13) . . ? C1 B4 B5 58.35(12) . . ? B9 B4 B5 60.35(13) . . ? B8 B4 B5 108.49(16) . . ? C1 B4 B3 59.19(11) . . ? B9 B4 B3 107.40(16) . . ? B8 B4 B3 59.28(12) . . ? B5 B4 B3 106.87(15) . . ? C1 B4 H4 118.5(11) . . ? B9 B4 H4 125.7(11) . . ? B8 B4 H4 126.3(11) . . ? B5 B4 H4 119.4(11) . . ? B3 B4 H4 121.2(11) . . ? C1 B5 B6 60.46(12) . . ? C1 B5 B4 59.03(12) . . ? B6 B5 B4 108.25(16) . . ? C1 B5 B10 106.76(16) . . ? B6 B5 B10 59.20(13) . . ? B4 B5 B10 107.92(16) . . ? C1 B5 B9 105.77(15) . . ? B6 B5 B9 107.14(16) . . ? B4 B5 B9 59.53(13) . . ? B10 B5 B9 60.05(13) . . ? C1 B5 H5 115.8(11) . . ? B6 B5 H5 117.6(11) . . ? B4 B5 H5 120.9(12) . . ? B10 B5 H5 126.6(12) . . ? B9 B5 H5 129.4(11) . . ? C2 B6 C1 60.23(11) . . ? C2 B6 B10 106.10(15) . . ? C1 B6 B10 105.82(15) . . ? C2 B6 B11 58.48(12) . . ? C1 B6 B11 107.04(15) . . ? B10 B6 B11 60.57(12) . . ? C2 B6 B5 106.62(15) . . ? C1 B6 B5 57.87(12) . . ? B10 B6 B5 60.59(13) . . ? B11 B6 B5 109.00(15) . . ? C2 B6 H6 119.7(12) . . ? C1 B6 H6 120.8(12) . . ? B10 B6 H6 125.9(12) . . ? B11 B6 H6 121.7(12) . . ? B5 B6 H6 123.6(12) . . ? C2 B7 B12 106.10(15) . . ? C2 B7 B3 59.52(12) . . ? B12 B7 B3 107.98(16) . . ? C2 B7 B8 106.29(15) . . ? B12 B7 B8 60.51(13) . . ? B3 B7 B8 59.61(13) . . ? C2 B7 B11 58.79(12) . . ? B12 B7 B11 60.19(13) . . ? B3 B7 B11 107.79(15) . . ? B8 B7 B11 108.45(16) . . ? C2 B7 H7 116.7(12) . . ? B12 B7 H7 129.4(12) . . ? B3 B7 H7 116.1(12) . . ? B8 B7 H7 124.9(12) . . ? B11 B7 H7 122.5(12) . . ? B3 B8 B7 60.14(12) . . ? B3 B8 B4 60.80(13) . . ? B7 B8 B4 108.89(15) . . ? B3 B8 B12 107.67(16) . . ? B7 B8 B12 59.59(13) . . ? B4 B8 B12 107.99(16) . . ? B3 B8 B9 107.76(16) . . ? B7 B8 B9 107.57(16) . . ? B4 B8 B9 59.57(13) . . ? B12 B8 B9 59.85(13) . . ? B3 B8 H8 119.5(12) . . ? B7 B8 H8 120.2(12) . . ? B4 B8 H8 121.3(12) . . ? B12 B8 H8 123.3(12) . . ? B9 B8 H8 124.3(12) . . ? B4 B9 B12 108.26(16) . . ? B4 B9 B10 108.25(15) . . ? B12 B9 B10 60.44(13) . . ? B4 B9 B5 60.12(12) . . ? B12 B9 B5 108.22(16) . . ? B10 B9 B5 59.86(13) . . ? B4 B9 B8 59.79(13) . . ? B12 B9 B8 59.96(13) . . ? B10 B9 B8 108.04(16) . . ? B5 B9 B8 107.64(16) . . ? B4 B9 H9 121.4(12) . . ? B12 B9 H9 122.1(12) . . ? B10 B9 H9 121.2(12) . . ? B5 B9 H9 120.9(12) . . ? B8 B9 H9 122.8(12) . . ? B6 B10 B11 60.06(12) . . ? B6 B10 B5 60.22(13) . . ? B11 B10 B5 108.30(16) . . ? B6 B10 B9 107.98(16) . . ? B11 B10 B9 107.72(16) . . ? B5 B10 B9 60.09(13) . . ? B6 B10 B12 107.57(16) . . ? B11 B10 B12 59.64(12) . . ? B5 B10 B12 107.85(16) . . ? B9 B10 B12 59.75(13) . . ? B6 B10 H10 120.2(11) . . ? B11 B10 H10 120.7(12) . . ? B5 B10 H10 121.6(12) . . ? B9 B10 H10 123.5(11) . . ? B12 B10 H10 123.0(12) . . ? C12 C11 C16 113.91(17) . . ? C12 C11 C1 121.60(16) . . ? C16 C11 C1 124.33(17) . . ? C2 B11 B6 59.74(12) . . ? C2 B11 B7 58.66(11) . . ? B6 B11 B7 107.77(15) . . ? C2 B11 B12 105.65(15) . . ? B6 B11 B12 107.85(15) . . ? B7 B11 B12 59.73(13) . . ? C2 B11 B10 106.15(15) . . ? B6 B11 B10 59.37(13) . . ? B7 B11 B10 108.20(16) . . ? B12 B11 B10 60.68(13) . . ? C2 B11 H11 116.7(11) . . ? B6 B11 H11 116.6(12) . . ? B7 B11 H11 122.2(12) . . ? B12 B11 H11 129.4(11) . . ? B10 B11 H11 125.4(12) . . ? F12 C12 C13 114.77(17) . . ? F12 C12 C11 121.60(17) . . ? C13 C12 C11 123.62(17) . . ? B7 B12 B11 60.08(12) . . ? B7 B12 B9 108.09(16) . . ? B11 B12 B9 107.80(16) . . ? B7 B12 B8 59.90(13) . . ? B11 B12 B8 107.88(16) . . ? B9 B12 B8 60.19(13) . . ? B7 B12 B10 107.68(16) . . ? B11 B12 B10 59.67(13) . . ? B9 B12 B10 59.81(13) . . ? B8 B12 B10 107.73(16) . . ? B7 B12 H12 120.6(12) . . ? B11 B12 H12 122.4(12) . . ? B9 B12 H12 122.0(12) . . ? B8 B12 H12 120.5(12) . . ? B10 B12 H12 123.5(12) . . ? F13 C13 C12 120.15(17) . . ? F13 C13 C14 119.85(17) . . ? C12 C13 C14 119.99(18) . . ? F14 C14 C15 120.75(18) . . ? F14 C14 C13 120.81(18) . . ? C15 C14 C13 118.44(18) . . ? F15 C15 C14 119.71(18) . . ? F15 C15 C16 119.17(18) . . ? C14 C15 C16 121.12(18) . . ? F16 C16 C15 115.14(17) . . ? F16 C16 C11 122.01(17) . . ? C15 C16 C11 122.84(18) . . ? C26 C21 C22 118.95(18) . . ? C26 C21 C2 119.91(17) . . ? C22 C21 C2 121.04(17) . . ? C23 C22 C21 120.08(19) . . ? C23 C22 H22 120.0 . . ? C21 C22 H22 120.0 . . ? C22 C23 C24 120.66(19) . . ? C22 C23 H23 119.7 . . ? C24 C23 H23 119.7 . . ? C25 C24 C23 119.56(18) . . ? C25 C24 H24 120.2 . . ? C23 C24 H24 120.2 . . ? C24 C25 C26 120.21(19) . . ? C24 C25 H25 119.9 . . ? C26 C25 H25 119.9 . . ? C25 C26 C21 120.51(18) . . ? C25 C26 H26 119.7 . . ? C21 C26 H26 119.7 . . ? 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 C11 C1 C2 C21 -1.2(2) . . . . ? B5 C1 C2 C21 147.95(16) . . . . ? B4 C1 C2 C21 -145.34(16) . . . . ? B3 C1 C2 C21 -106.07(18) . . . . ? B6 C1 C2 C21 109.85(18) . . . . ? C11 C1 C2 B7 143.52(17) . . . . ? B5 C1 C2 B7 -67.35(18) . . . . ? B4 C1 C2 B7 -0.64(19) . . . . ? B3 C1 C2 B7 38.63(15) . . . . ? B6 C1 C2 B7 -105.45(16) . . . . ? C11 C1 C2 B11 -149.56(16) . . . . ? B5 C1 C2 B11 -0.43(19) . . . . ? B4 C1 C2 B11 66.28(18) . . . . ? B3 C1 C2 B11 105.55(16) . . . . ? B6 C1 C2 B11 -38.53(14) . . . . ? C11 C1 C2 B3 104.89(18) . . . . ? B5 C1 C2 B3 -105.98(16) . . . . ? B4 C1 C2 B3 -39.27(15) . . . . ? B6 C1 C2 B3 -144.08(15) . . . . ? C11 C1 C2 B6 -111.03(18) . . . . ? B5 C1 C2 B6 38.10(14) . . . . ? B4 C1 C2 B6 104.81(16) . . . . ? B3 C1 C2 B6 144.08(15) . . . . ? C21 C2 B3 C1 109.75(17) . . . . ? B7 C2 B3 C1 -138.25(15) . . . . ? B11 C2 B3 C1 -100.42(16) . . . . ? B6 C2 B3 C1 -33.18(14) . . . . ? C21 C2 B3 B8 -150.62(16) . . . . ? B7 C2 B3 B8 -38.62(14) . . . . ? B11 C2 B3 B8 -0.8(2) . . . . ? B6 C2 B3 B8 66.45(18) . . . . ? C1 C2 B3 B8 99.63(16) . . . . ? C21 C2 B3 B7 -112.00(18) . . . . ? B11 C2 B3 B7 37.83(16) . . . . ? B6 C2 B3 B7 105.07(16) . . . . ? C1 C2 B3 B7 138.25(15) . . . . ? C21 C2 B3 B4 146.65(16) . . . . ? B7 C2 B3 B4 -101.36(16) . . . . ? B11 C2 B3 B4 -63.53(19) . . . . ? B6 C2 B3 B4 3.7(2) . . . . ? C1 C2 B3 B4 36.89(13) . . . . ? C11 C1 B3 C2 -110.96(17) . . . . ? B5 C1 B3 C2 99.19(16) . . . . ? B4 C1 B3 C2 137.60(15) . . . . ? B6 C1 B3 C2 32.45(14) . . . . ? C11 C1 B3 B8 149.44(16) . . . . ? B5 C1 B3 B8 -0.4(2) . . . . ? B4 C1 B3 B8 38.00(15) . . . . ? C2 C1 B3 B8 -99.60(16) . . . . ? B6 C1 B3 B8 -67.15(18) . . . . ? C11 C1 B3 B7 -147.41(16) . . . . ? B5 C1 B3 B7 62.75(19) . . . . ? B4 C1 B3 B7 101.15(17) . . . . ? C2 C1 B3 B7 -36.45(13) . . . . ? B6 C1 B3 B7 -4.0(2) . . . . ? C11 C1 B3 B4 111.44(18) . . . . ? B5 C1 B3 B4 -38.41(15) . . . . ? C2 C1 B3 B4 -137.60(15) . . . . ? B6 C1 B3 B4 -105.15(16) . . . . ? C11 C1 B4 B9 152.55(16) . . . . ? B5 C1 B4 B9 38.78(14) . . . . ? B3 C1 B4 B9 -101.09(16) . . . . ? C2 C1 B4 B9 -63.13(18) . . . . ? B6 C1 B4 B9 0.6(2) . . . . ? C11 C1 B4 B8 -144.10(17) . . . . ? B5 C1 B4 B8 102.13(17) . . . . ? B3 C1 B4 B8 -37.74(15) . . . . ? C2 C1 B4 B8 0.2(2) . . . . ? B6 C1 B4 B8 63.99(19) . . . . ? C11 C1 B4 B5 113.77(19) . . . . ? B3 C1 B4 B5 -139.87(16) . . . . ? C2 C1 B4 B5 -101.90(16) . . . . ? B6 C1 B4 B5 -38.14(15) . . . . ? C11 C1 B4 B3 -106.36(19) . . . . ? B5 C1 B4 B3 139.87(16) . . . . ? C2 C1 B4 B3 37.97(14) . . . . ? B6 C1 B4 B3 101.73(16) . . . . ? C2 B3 B4 C1 -37.94(13) . . . . ? B8 B3 B4 C1 -136.83(16) . . . . ? B7 B3 B4 C1 -99.50(16) . . . . ? C2 B3 B4 B9 60.51(18) . . . . ? C1 B3 B4 B9 98.45(16) . . . . ? B8 B3 B4 B9 -38.38(15) . . . . ? B7 B3 B4 B9 -1.0(2) . . . . ? C2 B3 B4 B8 98.89(16) . . . . ? C1 B3 B4 B8 136.83(16) . . . . ? B7 B3 B4 B8 37.33(15) . . . . ? C2 B3 B4 B5 -3.0(2) . . . . ? C1 B3 B4 B5 34.98(14) . . . . ? B8 B3 B4 B5 -101.85(17) . . . . ? B7 B3 B4 B5 -64.52(18) . . . . ? C11 C1 B5 B6 111.14(19) . . . . ? B4 C1 B5 B6 -139.44(16) . . . . ? B3 C1 B5 B6 -101.11(16) . . . . ? C2 C1 B5 B6 -37.07(13) . . . . ? C11 C1 B5 B4 -109.42(19) . . . . ? B3 C1 B5 B4 38.33(15) . . . . ? C2 C1 B5 B4 102.37(15) . . . . ? B6 C1 B5 B4 139.44(16) . . . . ? C11 C1 B5 B10 149.39(16) . . . . ? B4 C1 B5 B10 -101.19(16) . . . . ? B3 C1 B5 B10 -62.86(19) . . . . ? C2 C1 B5 B10 1.17(19) . . . . ? B6 C1 B5 B10 38.25(14) . . . . ? C11 C1 B5 B9 -147.79(17) . . . . ? B4 C1 B5 B9 -38.37(14) . . . . ? B3 C1 B5 B9 0.0(2) . . . . ? C2 C1 B5 B9 63.99(17) . . . . ? B6 C1 B5 B9 101.07(16) . . . . ? B9 B4 B5 C1 -136.12(16) . . . . ? B8 B4 B5 C1 -97.86(16) . . . . ? B3 B4 B5 C1 -35.34(14) . . . . ? C1 B4 B5 B6 36.56(14) . . . . ? B9 B4 B5 B6 -99.56(17) . . . . ? B8 B4 B5 B6 -61.30(19) . . . . ? B3 B4 B5 B6 1.2(2) . . . . ? C1 B4 B5 B10 99.17(16) . . . . ? B9 B4 B5 B10 -36.95(15) . . . . ? B8 B4 B5 B10 1.3(2) . . . . ? B3 B4 B5 B10 63.83(19) . . . . ? C1 B4 B5 B9 136.12(16) . . . . ? B8 B4 B5 B9 38.26(15) . . . . ? B3 B4 B5 B9 100.78(17) . . . . ? C21 C2 B6 C1 -108.79(18) . . . . ? B7 C2 B6 C1 100.43(15) . . . . ? B11 C2 B6 C1 138.32(15) . . . . ? B3 C2 B6 C1 32.94(14) . . . . ? C21 C2 B6 B10 151.90(16) . . . . ? B7 C2 B6 B10 1.1(2) . . . . ? B11 C2 B6 B10 39.01(14) . . . . ? B3 C2 B6 B10 -66.37(18) . . . . ? C1 C2 B6 B10 -99.31(16) . . . . ? C21 C2 B6 B11 112.89(18) . . . . ? B7 C2 B6 B11 -37.89(15) . . . . ? B3 C2 B6 B11 -105.38(16) . . . . ? C1 C2 B6 B11 -138.32(15) . . . . ? C21 C2 B6 B5 -144.67(17) . . . . ? B7 C2 B6 B5 64.55(19) . . . . ? B11 C2 B6 B5 102.44(16) . . . . ? B3 C2 B6 B5 -2.9(2) . . . . ? C1 C2 B6 B5 -35.88(13) . . . . ? C11 C1 B6 C2 108.74(18) . . . . ? B5 C1 B6 C2 -138.46(15) . . . . ? B4 C1 B6 C2 -99.92(15) . . . . ? B3 C1 B6 C2 -32.52(14) . . . . ? C11 C1 B6 B10 -151.48(16) . . . . ? B5 C1 B6 B10 -38.67(14) . . . . ? B4 C1 B6 B10 -0.1(2) . . . . ? B3 C1 B6 B10 67.27(18) . . . . ? C2 C1 B6 B10 99.79(15) . . . . ? C11 C1 B6 B11 145.10(17) . . . . ? B5 C1 B6 B11 -102.10(16) . . . . ? B4 C1 B6 B11 -63.56(18) . . . . ? B3 C1 B6 B11 3.84(19) . . . . ? C2 C1 B6 B11 36.36(13) . . . . ? C11 C1 B6 B5 -112.81(19) . . . . ? B4 C1 B6 B5 38.54(15) . . . . ? B3 C1 B6 B5 105.94(16) . . . . ? C2 C1 B6 B5 138.46(15) . . . . ? C1 B5 B6 C2 36.92(13) . . . . ? B4 B5 B6 C2 1.0(2) . . . . ? B10 B5 B6 C2 -99.44(16) . . . . ? B9 B5 B6 C2 -61.83(19) . . . . ? B4 B5 B6 C1 -35.95(14) . . . . ? B10 B5 B6 C1 -136.36(16) . . . . ? B9 B5 B6 C1 -98.75(16) . . . . ? C1 B5 B6 B10 136.36(16) . . . . ? B4 B5 B6 B10 100.41(17) . . . . ? B9 B5 B6 B10 37.61(15) . . . . ? C1 B5 B6 B11 98.61(16) . . . . ? B4 B5 B6 B11 62.66(19) . . . . ? B10 B5 B6 B11 -37.75(15) . . . . ? B9 B5 B6 B11 -0.1(2) . . . . ? C21 C2 B7 B12 -151.75(17) . . . . ? B11 C2 B7 B12 -38.74(14) . . . . ? B3 C2 B7 B12 101.70(17) . . . . ? B6 C2 B7 B12 -1.2(2) . . . . ? C1 C2 B7 B12 64.07(18) . . . . ? C21 C2 B7 B3 106.55(19) . . . . ? B11 C2 B7 B3 -140.45(16) . . . . ? B6 C2 B7 B3 -102.87(16) . . . . ? C1 C2 B7 B3 -37.64(14) . . . . ? C21 C2 B7 B8 144.96(17) . . . . ? B11 C2 B7 B8 -102.04(17) . . . . ? B3 C2 B7 B8 38.41(15) . . . . ? B6 C2 B7 B8 -64.45(19) . . . . ? C1 C2 B7 B8 0.77(19) . . . . ? C21 C2 B7 B11 -113.00(19) . . . . ? B3 C2 B7 B11 140.45(16) . . . . ? B6 C2 B7 B11 37.58(15) . . . . ? C1 C2 B7 B11 102.81(16) . . . . ? C1 B3 B7 C2 37.46(13) . . . . ? B8 B3 B7 C2 136.26(16) . . . . ? B4 B3 B7 C2 99.08(16) . . . . ? C2 B3 B7 B12 -98.47(16) . . . . ? C1 B3 B7 B12 -61.01(18) . . . . ? B8 B3 B7 B12 37.79(15) . . . . ? B4 B3 B7 B12 0.6(2) . . . . ? C2 B3 B7 B8 -136.26(16) . . . . ? C1 B3 B7 B8 -98.80(16) . . . . ? B4 B3 B7 B8 -37.18(15) . . . . ? C2 B3 B7 B11 -34.89(14) . . . . ? C1 B3 B7 B11 2.6(2) . . . . ? B8 B3 B7 B11 101.38(17) . . . . ? B4 B3 B7 B11 64.19(18) . . . . ? C2 B3 B8 B7 37.76(14) . . . . ? C1 B3 B8 B7 101.15(16) . . . . ? B4 B3 B8 B7 138.45(16) . . . . ? C2 B3 B8 B4 -100.69(16) . . . . ? C1 B3 B8 B4 -37.30(14) . . . . ? B7 B3 B8 B4 -138.45(16) . . . . ? C2 B3 B8 B12 0.5(2) . . . . ? C1 B3 B8 B12 63.85(18) . . . . ? B7 B3 B8 B12 -37.31(15) . . . . ? B4 B3 B8 B12 101.14(17) . . . . ? C2 B3 B8 B9 -62.71(19) . . . . ? C1 B3 B8 B9 0.7(2) . . . . ? B7 B3 B8 B9 -100.47(17) . . . . ? B4 B3 B8 B9 37.98(15) . . . . ? C2 B7 B8 B3 -38.37(14) . . . . ? B12 B7 B8 B3 -137.97(16) . . . . ? B11 B7 B8 B3 -100.23(16) . . . . ? C2 B7 B8 B4 -0.6(2) . . . . ? B12 B7 B8 B4 -100.23(18) . . . . ? B3 B7 B8 B4 37.73(15) . . . . ? B11 B7 B8 B4 -62.5(2) . . . . ? C2 B7 B8 B12 99.60(16) . . . . ? B3 B7 B8 B12 137.97(16) . . . . ? B11 B7 B8 B12 37.74(15) . . . . ? C2 B7 B8 B9 62.42(19) . . . . ? B12 B7 B8 B9 -37.18(15) . . . . ? B3 B7 B8 B9 100.79(17) . . . . ? B11 B7 B8 B9 0.6(2) . . . . ? C1 B4 B8 B3 37.70(14) . . . . ? B9 B4 B8 B3 137.18(16) . . . . ? B5 B4 B8 B3 99.05(16) . . . . ? C1 B4 B8 B7 0.3(2) . . . . ? B9 B4 B8 B7 99.73(17) . . . . ? B5 B4 B8 B7 61.6(2) . . . . ? B3 B4 B8 B7 -37.45(15) . . . . ? C1 B4 B8 B12 -62.92(19) . . . . ? B9 B4 B8 B12 36.56(15) . . . . ? B5 B4 B8 B12 -1.6(2) . . . . ? B3 B4 B8 B12 -100.62(17) . . . . ? C1 B4 B8 B9 -99.48(16) . . . . ? B5 B4 B8 B9 -38.13(15) . . . . ? B3 B4 B8 B9 -137.18(16) . . . . ? C1 B4 B9 B12 63.12(19) . . . . ? B8 B4 B9 B12 -36.68(15) . . . . ? B5 B4 B9 B12 100.96(17) . . . . ? B3 B4 B9 B12 1.1(2) . . . . ? C1 B4 B9 B10 -0.9(2) . . . . ? B8 B4 B9 B10 -100.69(17) . . . . ? B5 B4 B9 B10 36.95(15) . . . . ? B3 B4 B9 B10 -62.92(19) . . . . ? C1 B4 B9 B5 -37.84(14) . . . . ? B8 B4 B9 B5 -137.64(16) . . . . ? B3 B4 B9 B5 -99.87(16) . . . . ? C1 B4 B9 B8 99.80(16) . . . . ? B5 B4 B9 B8 137.64(16) . . . . ? B3 B4 B9 B8 37.76(14) . . . . ? C1 B5 B9 B4 38.14(14) . . . . ? B6 B5 B9 B4 101.46(17) . . . . ? B10 B5 B9 B4 138.69(17) . . . . ? C1 B5 B9 B12 -62.89(19) . . . . ? B6 B5 B9 B12 0.4(2) . . . . ? B4 B5 B9 B12 -101.03(17) . . . . ? B10 B5 B9 B12 37.66(15) . . . . ? C1 B5 B9 B10 -100.55(17) . . . . ? B6 B5 B9 B10 -37.23(15) . . . . ? B4 B5 B9 B10 -138.69(17) . . . . ? C1 B5 B9 B8 0.5(2) . . . . ? B6 B5 B9 B8 63.80(19) . . . . ? B4 B5 B9 B8 -37.67(15) . . . . ? B10 B5 B9 B8 101.02(17) . . . . ? B3 B8 B9 B4 -38.54(15) . . . . ? B7 B8 B9 B4 -102.00(17) . . . . ? B12 B8 B9 B4 -139.06(16) . . . . ? B3 B8 B9 B12 100.52(17) . . . . ? B7 B8 B9 B12 37.07(15) . . . . ? B4 B8 B9 B12 139.06(16) . . . . ? B3 B8 B9 B10 62.5(2) . . . . ? B7 B8 B9 B10 -1.0(2) . . . . ? B4 B8 B9 B10 101.04(17) . . . . ? B12 B8 B9 B10 -38.03(15) . . . . ? B3 B8 B9 B5 -0.7(2) . . . . ? B7 B8 B9 B5 -64.18(19) . . . . ? B4 B8 B9 B5 37.81(15) . . . . ? B12 B8 B9 B5 -101.25(17) . . . . ? C2 B6 B10 B11 -38.03(14) . . . . ? C1 B6 B10 B11 -100.94(16) . . . . ? B5 B6 B10 B11 -138.34(16) . . . . ? C2 B6 B10 B5 100.31(16) . . . . ? C1 B6 B10 B5 37.40(14) . . . . ? B11 B6 B10 B5 138.34(16) . . . . ? C2 B6 B10 B9 62.48(19) . . . . ? C1 B6 B10 B9 -0.4(2) . . . . ? B11 B6 B10 B9 100.51(17) . . . . ? B5 B6 B10 B9 -37.83(15) . . . . ? C2 B6 B10 B12 -0.6(2) . . . . ? C1 B6 B10 B12 -63.51(18) . . . . ? B11 B6 B10 B12 37.43(14) . . . . ? B5 B6 B10 B12 -100.91(17) . . . . ? C1 B5 B10 B6 -38.83(14) . . . . ? B4 B5 B10 B6 -100.97(17) . . . . ? B9 B5 B10 B6 -137.69(16) . . . . ? C1 B5 B10 B11 -1.5(2) . . . . ? B6 B5 B10 B11 37.35(14) . . . . ? B4 B5 B10 B11 -63.62(19) . . . . ? B9 B5 B10 B11 -100.35(17) . . . . ? C1 B5 B10 B9 98.86(16) . . . . ? B6 B5 B10 B9 137.69(16) . . . . ? B4 B5 B10 B9 36.73(15) . . . . ? C1 B5 B10 B12 61.60(19) . . . . ? B6 B5 B10 B12 100.43(17) . . . . ? B4 B5 B10 B12 -0.5(2) . . . . ? B9 B5 B10 B12 -37.26(15) . . . . ? B4 B9 B10 B6 0.8(2) . . . . ? B12 B9 B10 B6 -100.26(17) . . . . ? B5 B9 B10 B6 37.89(15) . . . . ? B8 B9 B10 B6 -62.44(19) . . . . ? B4 B9 B10 B11 64.27(19) . . . . ? B12 B9 B10 B11 -36.82(15) . . . . ? B5 B9 B10 B11 101.33(17) . . . . ? B8 B9 B10 B11 1.0(2) . . . . ? B4 B9 B10 B5 -37.06(15) . . . . ? B12 B9 B10 B5 -138.15(17) . . . . ? B8 B9 B10 B5 -100.34(17) . . . . ? B4 B9 B10 B12 101.09(17) . . . . ? B5 B9 B10 B12 138.15(17) . . . . ? B8 B9 B10 B12 37.81(15) . . . . ? B5 C1 C11 C12 107.3(2) . . . . ? B4 C1 C11 C12 32.5(3) . . . . ? B3 C1 C11 C12 -39.4(2) . . . . ? C2 C1 C11 C12 -107.9(2) . . . . ? B6 C1 C11 C12 -178.31(17) . . . . ? B5 C1 C11 C16 -67.8(3) . . . . ? B4 C1 C11 C16 -142.56(19) . . . . ? B3 C1 C11 C16 145.52(18) . . . . ? C2 C1 C11 C16 77.0(2) . . . . ? B6 C1 C11 C16 6.6(3) . . . . ? C21 C2 B11 B6 -109.32(19) . . . . ? B7 C2 B11 B6 140.26(15) . . . . ? B3 C2 B11 B6 102.62(16) . . . . ? C1 C2 B11 B6 37.96(13) . . . . ? C21 C2 B11 B7 110.42(19) . . . . ? B3 C2 B11 B7 -37.64(15) . . . . ? B6 C2 B11 B7 -140.26(15) . . . . ? C1 C2 B11 B7 -102.30(15) . . . . ? C21 C2 B11 B12 148.85(17) . . . . ? B7 C2 B11 B12 38.43(14) . . . . ? B3 C2 B11 B12 0.8(2) . . . . ? B6 C2 B11 B12 -101.83(16) . . . . ? C1 C2 B11 B12 -63.87(18) . . . . ? C21 C2 B11 B10 -147.79(17) . . . . ? B7 C2 B11 B10 101.80(16) . . . . ? B3 C2 B11 B10 64.16(19) . . . . ? B6 C2 B11 B10 -38.47(14) . . . . ? C1 C2 B11 B10 -0.51(18) . . . . ? C1 B6 B11 C2 -37.13(13) . . . . ? B10 B6 B11 C2 -136.02(16) . . . . ? B5 B6 B11 C2 -98.26(16) . . . . ? C2 B6 B11 B7 34.99(13) . . . . ? C1 B6 B11 B7 -2.15(19) . . . . ? B10 B6 B11 B7 -101.03(17) . . . . ? B5 B6 B11 B7 -63.28(19) . . . . ? C2 B6 B11 B12 98.06(16) . . . . ? C1 B6 B11 B12 60.93(18) . . . . ? B10 B6 B11 B12 -37.96(15) . . . . ? B5 B6 B11 B12 -0.2(2) . . . . ? C2 B6 B11 B10 136.02(16) . . . . ? C1 B6 B11 B10 98.89(16) . . . . ? B5 B6 B11 B10 37.76(15) . . . . ? B12 B7 B11 C2 136.13(16) . . . . ? B3 B7 B11 C2 35.19(14) . . . . ? B8 B7 B11 C2 98.25(16) . . . . ? C2 B7 B11 B6 -35.44(14) . . . . ? B12 B7 B11 B6 100.69(16) . . . . ? B3 B7 B11 B6 -0.2(2) . . . . ? B8 B7 B11 B6 62.81(19) . . . . ? C2 B7 B11 B12 -136.13(16) . . . . ? B3 B7 B11 B12 -100.94(17) . . . . ? B8 B7 B11 B12 -37.88(15) . . . . ? C2 B7 B11 B10 -98.19(16) . . . . ? B12 B7 B11 B10 37.94(15) . . . . ? B3 B7 B11 B10 -63.00(19) . . . . ? B8 B7 B11 B10 0.1(2) . . . . ? B6 B10 B11 C2 38.64(14) . . . . ? B5 B10 B11 C2 1.2(2) . . . . ? B9 B10 B11 C2 -62.31(18) . . . . ? B12 B10 B11 C2 -99.17(16) . . . . ? B5 B10 B11 B6 -37.42(14) . . . . ? B9 B10 B11 B6 -100.95(17) . . . . ? B12 B10 B11 B6 -137.81(16) . . . . ? B6 B10 B11 B7 100.29(16) . . . . ? B5 B10 B11 B7 62.88(19) . . . . ? B9 B10 B11 B7 -0.7(2) . . . . ? B12 B10 B11 B7 -37.52(15) . . . . ? B6 B10 B11 B12 137.81(16) . . . . ? B5 B10 B11 B12 100.40(17) . . . . ? B9 B10 B11 B12 36.86(15) . . . . ? C16 C11 C12 F12 178.68(17) . . . . ? C1 C11 C12 F12 3.1(3) . . . . ? C16 C11 C12 C13 -0.3(3) . . . . ? C1 C11 C12 C13 -175.86(18) . . . . ? C2 B7 B12 B11 38.09(14) . . . . ? B3 B7 B12 B11 100.61(16) . . . . ? B8 B7 B12 B11 138.00(16) . . . . ? C2 B7 B12 B9 -62.45(19) . . . . ? B3 B7 B12 B9 0.1(2) . . . . ? B8 B7 B12 B9 37.46(15) . . . . ? B11 B7 B12 B9 -100.55(17) . . . . ? C2 B7 B12 B8 -99.91(16) . . . . ? B3 B7 B12 B8 -37.39(14) . . . . ? B11 B7 B12 B8 -138.00(16) . . . . ? C2 B7 B12 B10 0.7(2) . . . . ? B3 B7 B12 B10 63.25(19) . . . . ? B8 B7 B12 B10 100.64(17) . . . . ? B11 B7 B12 B10 -37.36(15) . . . . ? C2 B11 B12 B7 -37.93(14) . . . . ? B6 B11 B12 B7 -100.57(16) . . . . ? B10 B11 B12 B7 -137.94(17) . . . . ? C2 B11 B12 B9 63.11(19) . . . . ? B6 B11 B12 B9 0.5(2) . . . . ? B7 B11 B12 B9 101.04(18) . . . . ? B10 B11 B12 B9 -36.91(15) . . . . ? C2 B11 B12 B8 -0.5(2) . . . . ? B6 B11 B12 B8 -63.10(19) . . . . ? B7 B11 B12 B8 37.46(15) . . . . ? B10 B11 B12 B8 -100.48(17) . . . . ? C2 B11 B12 B10 100.02(17) . . . . ? B6 B11 B12 B10 37.38(15) . . . . ? B7 B11 B12 B10 137.94(17) . . . . ? B4 B9 B12 B7 -0.7(2) . . . . ? B10 B9 B12 B7 100.34(17) . . . . ? B5 B9 B12 B7 62.9(2) . . . . ? B8 B9 B12 B7 -37.33(15) . . . . ? B4 B9 B12 B11 -64.2(2) . . . . ? B10 B9 B12 B11 36.85(15) . . . . ? B5 B9 B12 B11 -0.6(2) . . . . ? B8 B9 B12 B11 -100.82(17) . . . . ? B4 B9 B12 B8 36.60(15) . . . . ? B10 B9 B12 B8 137.67(16) . . . . ? B5 B9 B12 B8 100.26(17) . . . . ? B4 B9 B12 B10 -101.07(17) . . . . ? B5 B9 B12 B10 -37.41(15) . . . . ? B8 B9 B12 B10 -137.67(16) . . . . ? B3 B8 B12 B7 37.55(15) . . . . ? B4 B8 B12 B7 101.78(17) . . . . ? B9 B8 B12 B7 138.22(16) . . . . ? B3 B8 B12 B11 0.0(2) . . . . ? B7 B8 B12 B11 -37.54(15) . . . . ? B4 B8 B12 B11 64.23(19) . . . . ? B9 B8 B12 B11 100.68(17) . . . . ? B3 B8 B12 B9 -100.67(17) . . . . ? B7 B8 B12 B9 -138.22(16) . . . . ? B4 B8 B12 B9 -36.44(15) . . . . ? B3 B8 B12 B10 -63.00(19) . . . . ? B7 B8 B12 B10 -100.55(17) . . . . ? B4 B8 B12 B10 1.2(2) . . . . ? B9 B8 B12 B10 37.67(15) . . . . ? B6 B10 B12 B7 -0.1(2) . . . . ? B11 B10 B12 B7 37.54(15) . . . . ? B5 B10 B12 B7 -63.63(19) . . . . ? B9 B10 B12 B7 -101.04(17) . . . . ? B6 B10 B12 B11 -37.62(15) . . . . ? B5 B10 B12 B11 -101.17(17) . . . . ? B9 B10 B12 B11 -138.59(17) . . . . ? B6 B10 B12 B9 100.97(17) . . . . ? B11 B10 B12 B9 138.59(17) . . . . ? B5 B10 B12 B9 37.41(15) . . . . ? B6 B10 B12 B8 63.13(19) . . . . ? B11 B10 B12 B8 100.75(17) . . . . ? B5 B10 B12 B8 -0.4(2) . . . . ? B9 B10 B12 B8 -37.84(15) . . . . ? F12 C12 C13 F13 -0.8(3) . . . . ? C11 C12 C13 F13 178.25(17) . . . . ? F12 C12 C13 C14 178.99(17) . . . . ? C11 C12 C13 C14 -1.9(3) . . . . ? F13 C13 C14 F14 2.1(3) . . . . ? C12 C13 C14 F14 -177.75(17) . . . . ? F13 C13 C14 C15 -177.87(18) . . . . ? C12 C13 C14 C15 2.3(3) . . . . ? F14 C14 C15 F15 -1.3(3) . . . . ? C13 C14 C15 F15 178.66(18) . . . . ? F14 C14 C15 C16 179.58(18) . . . . ? C13 C14 C15 C16 -0.5(3) . . . . ? F15 C15 C16 F16 -1.8(3) . . . . ? C14 C15 C16 F16 177.39(18) . . . . ? F15 C15 C16 C11 178.95(18) . . . . ? C14 C15 C16 C11 -1.9(3) . . . . ? C12 C11 C16 F16 -177.00(17) . . . . ? C1 C11 C16 F16 -1.6(3) . . . . ? C12 C11 C16 C15 2.2(3) . . . . ? C1 C11 C16 C15 177.62(19) . . . . ? B7 C2 C21 C26 -35.9(3) . . . . ? B11 C2 C21 C26 -110.7(2) . . . . ? B3 C2 C21 C26 36.1(2) . . . . ? B6 C2 C21 C26 175.69(17) . . . . ? C1 C2 C21 C26 104.9(2) . . . . ? B7 C2 C21 C22 140.43(19) . . . . ? B11 C2 C21 C22 65.6(2) . . . . ? B3 C2 C21 C22 -147.60(18) . . . . ? B6 C2 C21 C22 -8.0(3) . . . . ? C1 C2 C21 C22 -78.8(2) . . . . ? C26 C21 C22 C23 -1.8(3) . . . . ? C2 C21 C22 C23 -178.12(18) . . . . ? C21 C22 C23 C24 0.5(3) . . . . ? C22 C23 C24 C25 1.4(3) . . . . ? C23 C24 C25 C26 -1.8(3) . . . . ? C24 C25 C26 C21 0.5(3) . . . . ? C22 C21 C26 C25 1.3(3) . . . . ? C2 C21 C26 C25 177.71(17) . . . . ? _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.378 _refine_diff_density_min -0.297 _refine_diff_density_rms 0.066 # Attachment '- 2.cif' data_x82704_0m _database_code_depnum_ccdc_archive 'CCDC 805458' #TrackingRef '- 2.cif' _audit_update_record ; 2009-03-19 # Formatted by publCIF ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C15 H19 B10 F3' _chemical_formula_weight 364.40 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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.1887(11) _cell_length_b 12.3835(12) _cell_length_c 15.3510(17) _cell_angle_alpha 90.00 _cell_angle_beta 103.201(4) _cell_angle_gamma 90.00 _cell_volume 1885.7(3) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 3797 _cell_measurement_theta_min 2.63 _cell_measurement_theta_max 21.99 _exptl_crystal_description NEEDLE _exptl_crystal_colour colourless _exptl_crystal_size_max 0.78 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.284 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 744 _exptl_absorpt_coefficient_mu 0.086 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8252 _exptl_absorpt_correction_T_max 0.9949 _exptl_absorpt_process_details 'SADABS (Bruker, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 25735 _diffrn_reflns_av_R_equivalents 0.0732 _diffrn_reflns_av_sigmaI/netI 0.0471 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.63 _diffrn_reflns_theta_max 23.70 _reflns_number_total 2847 _reflns_number_gt 1928 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0420P)^2^+1.0672P] 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 2847 _refine_ls_number_parameters 284 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0772 _refine_ls_R_factor_gt 0.0378 _refine_ls_wR_factor_ref 0.1028 _refine_ls_wR_factor_gt 0.0824 _refine_ls_goodness_of_fit_ref 1.032 _refine_ls_restrained_S_all 1.032 _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 0.6531(2) 0.13143(17) 0.42169(15) 0.0151(5) Uani 1 1 d . . . C2 C 0.7853(2) 0.19122(18) 0.38835(15) 0.0156(5) Uani 1 1 d . . . B3 B 0.6476(3) 0.2686(2) 0.39610(18) 0.0176(6) Uani 1 1 d . . . H3 H 0.580(2) 0.2963(17) 0.3341(15) 0.021 Uiso 1 1 d . . . B4 B 0.5910(3) 0.2172(2) 0.48947(18) 0.0194(7) Uani 1 1 d . . . H4 H 0.481(2) 0.2146(18) 0.4853(14) 0.023 Uiso 1 1 d . . . B5 B 0.6952(3) 0.1063(2) 0.53467(18) 0.0194(6) Uani 1 1 d . . . H5 H 0.654(2) 0.0363(19) 0.5569(15) 0.023 Uiso 1 1 d . . . B6 B 0.8157(3) 0.0892(2) 0.46832(18) 0.0181(6) Uani 1 1 d . . . H6 H 0.849(2) 0.0095(18) 0.4484(14) 0.022 Uiso 1 1 d . . . B7 B 0.8140(3) 0.3180(2) 0.43375(18) 0.0180(6) Uani 1 1 d . . . H7 H 0.848(2) 0.3776(18) 0.3939(15) 0.022 Uiso 1 1 d . . . B8 B 0.6923(3) 0.3357(2) 0.49973(18) 0.0195(6) Uani 1 1 d . . . H8 H 0.647(2) 0.4137(19) 0.5082(14) 0.023 Uiso 1 1 d . . . B9 B 0.7232(3) 0.2354(2) 0.58561(19) 0.0214(7) Uani 1 1 d . . . H9 H 0.696(2) 0.2503(18) 0.6509(15) 0.026 Uiso 1 1 d . . . B10 B 0.8630(3) 0.1555(2) 0.57229(19) 0.0213(7) Uani 1 1 d . . . H10 H 0.933(2) 0.1185(18) 0.6295(15) 0.026 Uiso 1 1 d . . . B11 B 0.9176(3) 0.2066(2) 0.47870(18) 0.0193(6) Uani 1 1 d . . . H11 H 1.019(2) 0.1981(18) 0.4662(14) 0.023 Uiso 1 1 d . . . B12 B 0.8610(3) 0.2978(2) 0.55141(19) 0.0209(6) Uani 1 1 d . . . H12 H 0.934(2) 0.3518(18) 0.5932(15) 0.025 Uiso 1 1 d . . . C11 C 0.5609(2) 0.05902(18) 0.35552(14) 0.0154(5) Uani 1 1 d . . . C12 C 0.5938(2) -0.04799(18) 0.34363(15) 0.0185(6) Uani 1 1 d . . . H12A H 0.6753 -0.0772 0.3784 0.022 Uiso 1 1 calc R . . C13 C 0.5090(2) -0.11243(19) 0.28151(15) 0.0197(6) Uani 1 1 d . . . H13A H 0.5324 -0.1855 0.2737 0.024 Uiso 1 1 calc R . . C14 C 0.3903(2) -0.07014(18) 0.23093(15) 0.0167(5) Uani 1 1 d . . . C15 C 0.3542(2) 0.03553(18) 0.24391(15) 0.0187(6) Uani 1 1 d . . . H15 H 0.2714 0.0639 0.2103 0.022 Uiso 1 1 calc R . . C16 C 0.4394(2) 0.09945(18) 0.30610(15) 0.0183(5) Uani 1 1 d . . . H16 H 0.4146 0.1718 0.3151 0.022 Uiso 1 1 calc R . . C17 C 0.3022(2) -0.13573(19) 0.15938(16) 0.0217(6) Uani 1 1 d . . . F17 F 0.17004(13) -0.12083(12) 0.15549(10) 0.0382(4) Uani 1 1 d . . . F18 F 0.32371(13) -0.24230(10) 0.16889(9) 0.0269(4) Uani 1 1 d . . . F19 F 0.32007(15) -0.11055(11) 0.07761(9) 0.0351(4) Uani 1 1 d . . . C21 C 0.8081(2) 0.16164(17) 0.29780(14) 0.0152(5) Uani 1 1 d . . . C22 C 0.7237(2) 0.19944(19) 0.21866(15) 0.0195(6) Uani 1 1 d . . . H22 H 0.6486 0.2438 0.2212 0.019(6) Uiso 1 1 calc R . . C23 C 0.7495(2) 0.1724(2) 0.13654(16) 0.0229(6) Uani 1 1 d . . . H23 H 0.6911 0.1978 0.0831 0.028 Uiso 1 1 calc R . . C24 C 0.8588(2) 0.10893(19) 0.13140(16) 0.0248(6) Uani 1 1 d . . . H24 H 0.8767 0.0917 0.0749 0.030 Uiso 1 1 calc R . . C25 C 0.9426(2) 0.07046(19) 0.20973(16) 0.0235(6) Uani 1 1 d . . . H25 H 1.0176 0.0261 0.2068 0.028 Uiso 1 1 calc R . . C26 C 0.9171(2) 0.09669(18) 0.29200(16) 0.0194(6) Uani 1 1 d . . . H26 H 0.9748 0.0700 0.3452 0.023 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 C1 0.0158(12) 0.0130(12) 0.0183(13) 0.0020(10) 0.0074(10) -0.0006(10) C2 0.0130(12) 0.0140(12) 0.0203(13) 0.0012(10) 0.0051(10) -0.0001(10) B3 0.0191(15) 0.0145(14) 0.0205(16) 0.0005(12) 0.0074(12) -0.0002(12) B4 0.0220(16) 0.0180(15) 0.0211(16) -0.0009(12) 0.0107(13) 0.0001(13) B5 0.0221(16) 0.0190(15) 0.0177(15) 0.0008(12) 0.0057(12) -0.0009(13) B6 0.0171(15) 0.0174(15) 0.0193(15) 0.0019(12) 0.0028(12) 0.0005(12) B7 0.0221(15) 0.0140(14) 0.0185(15) -0.0021(12) 0.0061(12) -0.0021(12) B8 0.0221(16) 0.0176(16) 0.0212(16) -0.0020(12) 0.0096(12) -0.0021(13) B9 0.0243(16) 0.0221(16) 0.0188(16) 0.0001(12) 0.0069(13) -0.0034(13) B10 0.0235(16) 0.0213(15) 0.0185(16) 0.0007(12) 0.0037(13) -0.0037(13) B11 0.0192(15) 0.0179(15) 0.0193(15) -0.0020(12) 0.0013(12) -0.0017(13) B12 0.0248(16) 0.0194(15) 0.0196(15) -0.0017(12) 0.0075(13) -0.0019(14) C11 0.0164(13) 0.0163(13) 0.0148(13) 0.0015(10) 0.0062(10) -0.0024(11) C12 0.0144(12) 0.0189(13) 0.0223(14) 0.0014(10) 0.0043(10) 0.0036(11) C13 0.0198(13) 0.0138(12) 0.0264(14) -0.0027(11) 0.0069(11) 0.0013(11) C14 0.0157(13) 0.0192(13) 0.0173(13) 0.0011(10) 0.0084(10) -0.0016(11) C15 0.0151(13) 0.0212(14) 0.0207(14) 0.0036(11) 0.0059(10) 0.0008(11) C16 0.0200(13) 0.0130(12) 0.0234(14) 0.0027(10) 0.0082(11) 0.0018(11) C17 0.0177(14) 0.0212(15) 0.0263(15) -0.0006(11) 0.0052(11) 0.0017(11) F17 0.0148(8) 0.0391(9) 0.0587(11) -0.0235(8) 0.0041(7) -0.0013(7) F18 0.0295(8) 0.0196(8) 0.0303(8) -0.0052(6) 0.0038(6) -0.0018(6) F19 0.0493(10) 0.0370(9) 0.0170(8) -0.0010(7) 0.0037(7) -0.0064(8) C21 0.0157(12) 0.0135(12) 0.0174(13) -0.0020(10) 0.0060(10) -0.0048(10) C22 0.0148(13) 0.0219(13) 0.0230(14) -0.0022(11) 0.0067(11) -0.0014(11) C23 0.0201(14) 0.0294(15) 0.0178(14) -0.0034(11) 0.0012(11) -0.0036(12) C24 0.0263(14) 0.0267(14) 0.0236(14) -0.0093(12) 0.0105(12) -0.0058(12) C25 0.0206(13) 0.0219(14) 0.0312(15) -0.0057(11) 0.0125(12) 0.0013(11) C26 0.0169(13) 0.0190(13) 0.0224(14) 0.0008(11) 0.0046(10) -0.0005(11) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C11 1.510(3) . ? C1 B4 1.706(3) . ? C1 C2 1.715(3) . ? C1 B5 1.717(3) . ? C1 B6 1.729(3) . ? C1 B3 1.742(3) . ? C2 C21 1.506(3) . ? C2 B11 1.710(3) . ? C2 B7 1.715(3) . ? C2 B3 1.726(3) . ? C2 B6 1.739(3) . ? B3 B8 1.760(4) . ? B3 B7 1.771(4) . ? B3 B4 1.780(4) . ? B3 H3 1.10(2) . ? B4 B9 1.771(4) . ? B4 B5 1.777(4) . ? B4 B8 1.780(4) . ? B4 H4 1.11(2) . ? B5 B9 1.775(4) . ? B5 B6 1.778(4) . ? B5 B10 1.782(4) . ? B5 H5 1.05(2) . ? B6 B10 1.762(4) . ? B6 B11 1.773(4) . ? B6 H6 1.11(2) . ? B7 B11 1.777(4) . ? B7 B12 1.777(4) . ? B7 B8 1.785(4) . ? B7 H7 1.07(2) . ? B8 B12 1.783(4) . ? B8 B9 1.786(4) . ? B8 H8 1.09(2) . ? B9 B12 1.783(4) . ? B9 B10 1.784(4) . ? B9 H9 1.11(2) . ? B10 B11 1.772(4) . ? B10 B12 1.790(4) . ? B10 H10 1.10(2) . ? B11 B12 1.774(4) . ? B11 H11 1.10(2) . ? B12 H12 1.09(2) . ? C11 C16 1.389(3) . ? C11 C12 1.389(3) . ? C12 C13 1.384(3) . ? C12 H12A 0.9500 . ? C13 C14 1.383(3) . ? C13 H13A 0.9500 . ? C14 C15 1.386(3) . ? C14 C17 1.490(3) . ? C15 C16 1.383(3) . ? C15 H15 0.9500 . ? C16 H16 0.9500 . ? C17 F18 1.340(3) . ? C17 F19 1.345(3) . ? C17 F17 1.347(3) . ? C21 C26 1.391(3) . ? C21 C22 1.399(3) . ? C22 C23 1.386(3) . ? C22 H22 0.9500 . ? C23 C24 1.380(3) . ? C23 H23 0.9500 . ? C24 C25 1.390(3) . ? C24 H24 0.9500 . ? C25 C26 1.385(3) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C11 C1 B4 121.32(19) . . ? C11 C1 C2 117.75(17) . . ? B4 C1 C2 109.83(17) . . ? C11 C1 B5 123.04(18) . . ? B4 C1 B5 62.56(15) . . ? C2 C1 B5 110.32(17) . . ? C11 C1 B6 119.24(18) . . ? B4 C1 B6 112.92(18) . . ? C2 C1 B6 60.66(14) . . ? B5 C1 B6 62.09(15) . . ? C11 C1 B3 116.38(18) . . ? B4 C1 B3 62.17(14) . . ? C2 C1 B3 59.91(13) . . ? B5 C1 B3 113.11(18) . . ? B6 C1 B3 111.52(17) . . ? C21 C2 B11 121.14(19) . . ? C21 C2 B7 123.36(18) . . ? B11 C2 B7 62.53(15) . . ? C21 C2 C1 117.88(17) . . ? B11 C2 C1 109.49(17) . . ? B7 C2 C1 110.26(17) . . ? C21 C2 B3 119.85(19) . . ? B11 C2 B3 112.64(18) . . ? B7 C2 B3 61.94(15) . . ? C1 C2 B3 60.81(13) . . ? C21 C2 B6 115.77(18) . . ? B11 C2 B6 61.85(14) . . ? B7 C2 B6 113.05(18) . . ? C1 C2 B6 60.08(13) . . ? B3 C2 B6 111.78(17) . . ? C2 B3 C1 59.29(13) . . ? C2 B3 B8 106.12(19) . . ? C1 B3 B8 105.55(18) . . ? C2 B3 B7 58.72(14) . . ? C1 B3 B7 106.50(19) . . ? B8 B3 B7 60.73(15) . . ? C2 B3 B4 105.94(18) . . ? C1 B3 B4 57.93(14) . . ? B8 B3 B4 60.38(15) . . ? B7 B3 B4 108.8(2) . . ? C2 B3 H3 118.4(11) . . ? C1 B3 H3 118.8(11) . . ? B8 B3 H3 128.2(11) . . ? B7 B3 H3 122.9(11) . . ? B4 B3 H3 123.6(11) . . ? C1 B4 B9 105.69(19) . . ? C1 B4 B5 59.04(14) . . ? B9 B4 B5 60.02(16) . . ? C1 B4 B3 59.90(14) . . ? B9 B4 B3 107.5(2) . . ? B5 B4 B3 108.45(19) . . ? C1 B4 B8 106.21(19) . . ? B9 B4 B8 60.39(15) . . ? B5 B4 B8 108.7(2) . . ? B3 B4 B8 59.25(15) . . ? C1 B4 H4 117.2(12) . . ? B9 B4 H4 128.2(11) . . ? B5 B4 H4 120.4(12) . . ? B3 B4 H4 118.2(11) . . ? B8 B4 H4 125.9(12) . . ? C1 B5 B9 105.04(19) . . ? C1 B5 B4 58.40(14) . . ? B9 B5 B4 59.81(15) . . ? C1 B5 B6 59.29(14) . . ? B9 B5 B6 107.29(19) . . ? B4 B5 B6 107.30(19) . . ? C1 B5 B10 105.39(19) . . ? B9 B5 B10 60.20(16) . . ? B4 B5 B10 107.8(2) . . ? B6 B5 B10 59.32(15) . . ? C1 B5 H5 116.7(12) . . ? B9 B5 H5 129.4(12) . . ? B4 B5 H5 120.9(12) . . ? B6 B5 H5 117.9(12) . . ? B10 B5 H5 127.0(12) . . ? C1 B6 C2 59.26(13) . . ? C1 B6 B10 105.77(19) . . ? C2 B6 B10 105.57(19) . . ? C1 B6 B11 105.98(18) . . ? C2 B6 B11 58.25(14) . . ? B10 B6 B11 60.17(15) . . ? C1 B6 B5 58.62(14) . . ? C2 B6 B5 106.44(18) . . ? B10 B6 B5 60.47(15) . . ? B11 B6 B5 108.53(19) . . ? C1 B6 H6 118.7(11) . . ? C2 B6 H6 117.9(11) . . ? B10 B6 H6 128.8(11) . . ? B11 B6 H6 122.9(12) . . ? B5 B6 H6 124.0(12) . . ? C2 B7 B3 59.33(14) . . ? C2 B7 B11 58.59(14) . . ? B3 B7 B11 107.37(19) . . ? C2 B7 B12 105.40(19) . . ? B3 B7 B12 107.4(2) . . ? B11 B7 B12 59.88(15) . . ? C2 B7 B8 105.50(19) . . ? B3 B7 B8 59.33(15) . . ? B11 B7 B8 107.6(2) . . ? B12 B7 B8 60.08(15) . . ? C2 B7 H7 116.7(12) . . ? B3 B7 H7 117.8(12) . . ? B11 B7 H7 121.1(12) . . ? B12 B7 H7 129.2(12) . . ? B8 B7 H7 126.9(12) . . ? B3 B8 B4 60.37(15) . . ? B3 B8 B12 107.6(2) . . ? B4 B8 B12 107.6(2) . . ? B3 B8 B7 59.93(15) . . ? B4 B8 B7 108.19(19) . . ? B12 B8 B7 59.75(15) . . ? B3 B8 B9 107.74(19) . . ? B4 B8 B9 59.55(15) . . ? B12 B8 B9 59.93(15) . . ? B7 B8 B9 107.8(2) . . ? B3 B8 H8 119.7(12) . . ? B4 B8 H8 119.0(12) . . ? B12 B8 H8 125.0(12) . . ? B7 B8 H8 123.1(12) . . ? B9 B8 H8 122.3(12) . . ? B4 B9 B5 60.17(15) . . ? B4 B9 B12 108.1(2) . . ? B5 B9 B12 108.6(2) . . ? B4 B9 B10 108.0(2) . . ? B5 B9 B10 60.11(15) . . ? B12 B9 B10 60.24(16) . . ? B4 B9 B8 60.07(15) . . ? B5 B9 B8 108.53(19) . . ? B12 B9 B8 59.97(15) . . ? B10 B9 B8 108.2(2) . . ? B4 B9 H9 118.3(12) . . ? B5 B9 H9 119.9(12) . . ? B12 B9 H9 124.5(12) . . ? B10 B9 H9 124.2(12) . . ? B8 B9 H9 120.7(12) . . ? B6 B10 B11 60.23(15) . . ? B6 B10 B5 60.21(15) . . ? B11 B10 B5 108.4(2) . . ? B6 B10 B9 107.6(2) . . ? B11 B10 B9 107.6(2) . . ? B5 B10 B9 59.69(15) . . ? B6 B10 B12 107.89(19) . . ? B11 B10 B12 59.75(15) . . ? B5 B10 B12 107.9(2) . . ? B9 B10 B12 59.85(15) . . ? B6 B10 H10 121.5(12) . . ? B11 B10 H10 121.9(12) . . ? B5 B10 H10 121.2(12) . . ? B9 B10 H10 122.2(12) . . ? B12 B10 H10 122.2(12) . . ? C2 B11 B10 106.41(19) . . ? C2 B11 B6 59.90(14) . . ? B10 B11 B6 59.60(15) . . ? C2 B11 B12 105.78(19) . . ? B10 B11 B12 60.62(16) . . ? B6 B11 B12 108.1(2) . . ? C2 B11 B7 58.89(14) . . ? B10 B11 B7 108.9(2) . . ? B6 B11 B7 108.53(19) . . ? B12 B11 B7 60.06(15) . . ? C2 B11 H11 116.5(11) . . ? B10 B11 H11 126.1(12) . . ? B6 B11 H11 117.4(12) . . ? B12 B11 H11 128.7(12) . . ? B7 B11 H11 120.4(12) . . ? B11 B12 B7 60.06(15) . . ? B11 B12 B9 107.5(2) . . ? B7 B12 B9 108.2(2) . . ? B11 B12 B8 107.9(2) . . ? B7 B12 B8 60.17(15) . . ? B9 B12 B8 60.10(16) . . ? B11 B12 B10 59.62(15) . . ? B7 B12 B10 108.05(19) . . ? B9 B12 B10 59.91(16) . . ? B8 B12 B10 108.0(2) . . ? B11 B12 H12 119.0(12) . . ? B7 B12 H12 120.0(12) . . ? B9 B12 H12 124.6(12) . . ? B8 B12 H12 123.8(12) . . ? B10 B12 H12 121.3(12) . . ? C16 C11 C12 118.9(2) . . ? C16 C11 C1 119.5(2) . . ? C12 C11 C1 121.5(2) . . ? C13 C12 C11 120.6(2) . . ? C13 C12 H12A 119.7 . . ? C11 C12 H12A 119.7 . . ? C14 C13 C12 119.8(2) . . ? C14 C13 H13A 120.1 . . ? C12 C13 H13A 120.1 . . ? C13 C14 C15 120.3(2) . . ? C13 C14 C17 120.7(2) . . ? C15 C14 C17 119.1(2) . . ? C16 C15 C14 119.6(2) . . ? C16 C15 H15 120.2 . . ? C14 C15 H15 120.2 . . ? C15 C16 C11 120.8(2) . . ? C15 C16 H16 119.6 . . ? C11 C16 H16 119.6 . . ? F18 C17 F19 106.04(18) . . ? F18 C17 F17 106.06(19) . . ? F19 C17 F17 105.89(19) . . ? F18 C17 C14 113.60(19) . . ? F19 C17 C14 111.97(19) . . ? F17 C17 C14 112.69(19) . . ? C26 C21 C22 118.6(2) . . ? C26 C21 C2 119.6(2) . . ? C22 C21 C2 121.8(2) . . ? C23 C22 C21 120.2(2) . . ? C23 C22 H22 119.9 . . ? C21 C22 H22 119.9 . . ? C24 C23 C22 120.8(2) . . ? C24 C23 H23 119.6 . . ? C22 C23 H23 119.6 . . ? C23 C24 C25 119.3(2) . . ? C23 C24 H24 120.3 . . ? C25 C24 H24 120.3 . . ? C26 C25 C24 120.2(2) . . ? C26 C25 H25 119.9 . . ? C24 C25 H25 119.9 . . ? C25 C26 C21 120.9(2) . . ? C25 C26 H26 119.6 . . ? C21 C26 H26 119.6 . . ? 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 C11 C1 C2 C21 -4.5(3) . . . . ? B4 C1 C2 C21 -148.96(19) . . . . ? B5 C1 C2 C21 143.93(19) . . . . ? B6 C1 C2 C21 105.2(2) . . . . ? B3 C1 C2 C21 -110.5(2) . . . . ? C11 C1 C2 B11 -148.35(19) . . . . ? B4 C1 C2 B11 67.2(2) . . . . ? B5 C1 C2 B11 0.0(2) . . . . ? B6 C1 C2 B11 -38.63(17) . . . . ? B3 C1 C2 B11 105.67(19) . . . . ? C11 C1 C2 B7 144.67(19) . . . . ? B4 C1 C2 B7 0.2(2) . . . . ? B5 C1 C2 B7 -66.9(2) . . . . ? B6 C1 C2 B7 -105.61(19) . . . . ? B3 C1 C2 B7 38.68(17) . . . . ? C11 C1 C2 B3 106.0(2) . . . . ? B4 C1 C2 B3 -38.50(18) . . . . ? B5 C1 C2 B3 -105.62(19) . . . . ? B6 C1 C2 B3 -144.30(19) . . . . ? C11 C1 C2 B6 -109.7(2) . . . . ? B4 C1 C2 B6 105.8(2) . . . . ? B5 C1 C2 B6 38.68(18) . . . . ? B3 C1 C2 B6 144.30(19) . . . . ? C21 C2 B3 C1 107.3(2) . . . . ? B11 C2 B3 C1 -100.43(19) . . . . ? B7 C2 B3 C1 -138.36(18) . . . . ? B6 C2 B3 C1 -33.00(17) . . . . ? C21 C2 B3 B8 -153.93(19) . . . . ? B11 C2 B3 B8 -1.6(2) . . . . ? B7 C2 B3 B8 -39.56(17) . . . . ? C1 C2 B3 B8 98.80(19) . . . . ? B6 C2 B3 B8 65.8(2) . . . . ? C21 C2 B3 B7 -114.4(2) . . . . ? B11 C2 B3 B7 37.93(18) . . . . ? C1 C2 B3 B7 138.36(18) . . . . ? B6 C2 B3 B7 105.36(19) . . . . ? C21 C2 B3 B4 143.0(2) . . . . ? B11 C2 B3 B4 -64.7(2) . . . . ? B7 C2 B3 B4 -102.7(2) . . . . ? C1 C2 B3 B4 35.71(16) . . . . ? B6 C2 B3 B4 2.7(2) . . . . ? C11 C1 B3 C2 -108.3(2) . . . . ? B4 C1 B3 C2 138.53(19) . . . . ? B5 C1 B3 C2 100.89(19) . . . . ? B6 C1 B3 C2 33.15(17) . . . . ? C11 C1 B3 B8 151.97(19) . . . . ? B4 C1 B3 B8 38.75(18) . . . . ? C2 C1 B3 B8 -99.78(19) . . . . ? B5 C1 B3 B8 1.1(2) . . . . ? B6 C1 B3 B8 -66.6(2) . . . . ? C11 C1 B3 B7 -144.57(19) . . . . ? B4 C1 B3 B7 102.2(2) . . . . ? C2 C1 B3 B7 -36.32(16) . . . . ? B5 C1 B3 B7 64.6(2) . . . . ? B6 C1 B3 B7 -3.2(2) . . . . ? C11 C1 B3 B4 113.2(2) . . . . ? C2 C1 B3 B4 -138.53(19) . . . . ? B5 C1 B3 B4 -37.63(19) . . . . ? B6 C1 B3 B4 -105.4(2) . . . . ? C11 C1 B4 B9 153.1(2) . . . . ? C2 C1 B4 B9 -63.9(2) . . . . ? B5 C1 B4 B9 39.29(17) . . . . ? B6 C1 B4 B9 1.7(2) . . . . ? B3 C1 B4 B9 -101.4(2) . . . . ? C11 C1 B4 B5 113.8(2) . . . . ? C2 C1 B4 B5 -103.22(19) . . . . ? B6 C1 B4 B5 -37.61(18) . . . . ? B3 C1 B4 B5 -140.74(19) . . . . ? C11 C1 B4 B3 -105.5(2) . . . . ? C2 C1 B4 B3 37.53(17) . . . . ? B5 C1 B4 B3 140.74(19) . . . . ? B6 C1 B4 B3 103.1(2) . . . . ? C11 C1 B4 B8 -143.9(2) . . . . ? C2 C1 B4 B8 -0.8(2) . . . . ? B5 C1 B4 B8 102.4(2) . . . . ? B6 C1 B4 B8 64.8(2) . . . . ? B3 C1 B4 B8 -38.38(18) . . . . ? C2 B3 B4 C1 -36.31(16) . . . . ? B8 B3 B4 C1 -136.1(2) . . . . ? B7 B3 B4 C1 -98.1(2) . . . . ? C2 B3 B4 B9 62.0(2) . . . . ? C1 B3 B4 B9 98.3(2) . . . . ? B8 B3 B4 B9 -37.75(18) . . . . ? B7 B3 B4 B9 0.3(2) . . . . ? C2 B3 B4 B5 -1.4(2) . . . . ? C1 B3 B4 B5 34.89(17) . . . . ? B8 B3 B4 B5 -101.2(2) . . . . ? B7 B3 B4 B5 -63.2(2) . . . . ? C2 B3 B4 B8 99.8(2) . . . . ? C1 B3 B4 B8 136.1(2) . . . . ? B7 B3 B4 B8 38.00(18) . . . . ? C11 C1 B5 B9 -150.2(2) . . . . ? B4 C1 B5 B9 -39.05(18) . . . . ? C2 C1 B5 B9 63.4(2) . . . . ? B6 C1 B5 B9 101.4(2) . . . . ? B3 C1 B5 B9 -1.6(2) . . . . ? C11 C1 B5 B4 -111.2(2) . . . . ? C2 C1 B5 B4 102.43(19) . . . . ? B6 C1 B5 B4 140.49(19) . . . . ? B3 C1 B5 B4 37.48(18) . . . . ? C11 C1 B5 B6 108.3(2) . . . . ? B4 C1 B5 B6 -140.49(19) . . . . ? C2 C1 B5 B6 -38.06(17) . . . . ? B3 C1 B5 B6 -103.0(2) . . . . ? C11 C1 B5 B10 147.2(2) . . . . ? B4 C1 B5 B10 -101.7(2) . . . . ? C2 C1 B5 B10 0.8(2) . . . . ? B6 C1 B5 B10 38.82(17) . . . . ? B3 C1 B5 B10 -64.2(2) . . . . ? B9 B4 B5 C1 -135.26(19) . . . . ? B3 B4 B5 C1 -35.25(17) . . . . ? B8 B4 B5 C1 -98.1(2) . . . . ? C1 B4 B5 B9 135.3(2) . . . . ? B3 B4 B5 B9 100.0(2) . . . . ? B8 B4 B5 B9 37.15(18) . . . . ? C1 B4 B5 B6 34.95(17) . . . . ? B9 B4 B5 B6 -100.3(2) . . . . ? B3 B4 B5 B6 -0.3(3) . . . . ? B8 B4 B5 B6 -63.2(2) . . . . ? C1 B4 B5 B10 97.5(2) . . . . ? B9 B4 B5 B10 -37.79(18) . . . . ? B3 B4 B5 B10 62.2(2) . . . . ? B8 B4 B5 B10 -0.6(3) . . . . ? C11 C1 B6 C2 107.3(2) . . . . ? B4 C1 B6 C2 -100.65(19) . . . . ? B5 C1 B6 C2 -138.45(18) . . . . ? B3 C1 B6 C2 -32.87(17) . . . . ? C11 C1 B6 B10 -153.69(19) . . . . ? B4 C1 B6 B10 -1.6(2) . . . . ? C2 C1 B6 B10 99.00(19) . . . . ? B5 C1 B6 B10 -39.45(18) . . . . ? B3 C1 B6 B10 66.1(2) . . . . ? C11 C1 B6 B11 143.5(2) . . . . ? B4 C1 B6 B11 -64.5(2) . . . . ? C2 C1 B6 B11 36.18(16) . . . . ? B5 C1 B6 B11 -102.3(2) . . . . ? B3 C1 B6 B11 3.3(2) . . . . ? C11 C1 B6 B5 -114.2(2) . . . . ? B4 C1 B6 B5 37.80(18) . . . . ? C2 C1 B6 B5 138.45(18) . . . . ? B3 C1 B6 B5 105.6(2) . . . . ? C21 C2 B6 C1 -108.7(2) . . . . ? B11 C2 B6 C1 138.13(19) . . . . ? B7 C2 B6 C1 100.91(19) . . . . ? B3 C2 B6 C1 33.27(17) . . . . ? C21 C2 B6 B10 151.90(19) . . . . ? B11 C2 B6 B10 38.77(18) . . . . ? B7 C2 B6 B10 1.6(2) . . . . ? C1 C2 B6 B10 -99.36(19) . . . . ? B3 C2 B6 B10 -66.1(2) . . . . ? C21 C2 B6 B11 113.1(2) . . . . ? B7 C2 B6 B11 -37.21(18) . . . . ? C1 C2 B6 B11 -138.13(19) . . . . ? B3 C2 B6 B11 -104.9(2) . . . . ? C21 C2 B6 B5 -144.92(19) . . . . ? B11 C2 B6 B5 101.9(2) . . . . ? B7 C2 B6 B5 64.7(2) . . . . ? C1 C2 B6 B5 -36.18(16) . . . . ? B3 C2 B6 B5 -2.9(2) . . . . ? B9 B5 B6 C1 -97.5(2) . . . . ? B4 B5 B6 C1 -34.58(17) . . . . ? B10 B5 B6 C1 -135.35(19) . . . . ? C1 B5 B6 C2 36.47(16) . . . . ? B9 B5 B6 C2 -61.1(2) . . . . ? B4 B5 B6 C2 1.9(2) . . . . ? B10 B5 B6 C2 -98.9(2) . . . . ? C1 B5 B6 B10 135.35(19) . . . . ? B9 B5 B6 B10 37.82(18) . . . . ? B4 B5 B6 B10 100.8(2) . . . . ? C1 B5 B6 B11 97.79(19) . . . . ? B9 B5 B6 B11 0.3(2) . . . . ? B4 B5 B6 B11 63.2(2) . . . . ? B10 B5 B6 B11 -37.56(18) . . . . ? C21 C2 B7 B3 108.9(2) . . . . ? B11 C2 B7 B3 -140.3(2) . . . . ? C1 C2 B7 B3 -38.19(17) . . . . ? B6 C2 B7 B3 -103.31(19) . . . . ? C21 C2 B7 B11 -110.8(2) . . . . ? C1 C2 B7 B11 102.06(19) . . . . ? B3 C2 B7 B11 140.3(2) . . . . ? B6 C2 B7 B11 36.95(18) . . . . ? C21 C2 B7 B12 -149.7(2) . . . . ? B11 C2 B7 B12 -38.91(18) . . . . ? C1 C2 B7 B12 63.2(2) . . . . ? B3 C2 B7 B12 101.3(2) . . . . ? B6 C2 B7 B12 -2.0(2) . . . . ? C21 C2 B7 B8 147.7(2) . . . . ? B11 C2 B7 B8 -101.5(2) . . . . ? C1 C2 B7 B8 0.6(2) . . . . ? B3 C2 B7 B8 38.76(17) . . . . ? B6 C2 B7 B8 -64.5(2) . . . . ? C1 B3 B7 C2 36.57(16) . . . . ? B8 B3 B7 C2 135.46(19) . . . . ? B4 B3 B7 C2 97.61(19) . . . . ? C2 B3 B7 B11 -34.87(17) . . . . ? C1 B3 B7 B11 1.7(2) . . . . ? B8 B3 B7 B11 100.6(2) . . . . ? B4 B3 B7 B11 62.7(2) . . . . ? C2 B3 B7 B12 -97.9(2) . . . . ? C1 B3 B7 B12 -61.4(2) . . . . ? B8 B3 B7 B12 37.53(18) . . . . ? B4 B3 B7 B12 -0.3(2) . . . . ? C2 B3 B7 B8 -135.46(19) . . . . ? C1 B3 B7 B8 -98.9(2) . . . . ? B4 B3 B7 B8 -37.85(18) . . . . ? C2 B3 B8 B4 -99.47(19) . . . . ? C1 B3 B8 B4 -37.60(17) . . . . ? B7 B3 B8 B4 -138.1(2) . . . . ? C2 B3 B8 B12 1.2(2) . . . . ? C1 B3 B8 B12 63.1(2) . . . . ? B7 B3 B8 B12 -37.43(18) . . . . ? B4 B3 B8 B12 100.7(2) . . . . ? C2 B3 B8 B7 38.61(17) . . . . ? C1 B3 B8 B7 100.48(19) . . . . ? B4 B3 B8 B7 138.1(2) . . . . ? C2 B3 B8 B9 -62.0(2) . . . . ? C1 B3 B8 B9 -0.2(2) . . . . ? B7 B3 B8 B9 -100.7(2) . . . . ? B4 B3 B8 B9 37.43(18) . . . . ? C1 B4 B8 B3 38.68(17) . . . . ? B9 B4 B8 B3 137.8(2) . . . . ? B5 B4 B8 B3 100.8(2) . . . . ? C1 B4 B8 B12 -61.9(2) . . . . ? B9 B4 B8 B12 37.21(18) . . . . ? B5 B4 B8 B12 0.2(3) . . . . ? B3 B4 B8 B12 -100.6(2) . . . . ? C1 B4 B8 B7 1.2(3) . . . . ? B9 B4 B8 B7 100.3(2) . . . . ? B5 B4 B8 B7 63.3(2) . . . . ? B3 B4 B8 B7 -37.49(18) . . . . ? C1 B4 B8 B9 -99.1(2) . . . . ? B5 B4 B8 B9 -37.00(18) . . . . ? B3 B4 B8 B9 -137.8(2) . . . . ? C2 B7 B8 B3 -38.76(17) . . . . ? B11 B7 B8 B3 -100.1(2) . . . . ? B12 B7 B8 B3 -137.9(2) . . . . ? C2 B7 B8 B4 -1.1(2) . . . . ? B3 B7 B8 B4 37.68(18) . . . . ? B11 B7 B8 B4 -62.4(2) . . . . ? B12 B7 B8 B4 -100.2(2) . . . . ? C2 B7 B8 B12 99.1(2) . . . . ? B3 B7 B8 B12 137.9(2) . . . . ? B11 B7 B8 B12 37.76(18) . . . . ? C2 B7 B8 B9 61.9(2) . . . . ? B3 B7 B8 B9 100.6(2) . . . . ? B11 B7 B8 B9 0.5(2) . . . . ? B12 B7 B8 B9 -37.26(18) . . . . ? C1 B4 B9 B5 -38.83(17) . . . . ? B3 B4 B9 B5 -101.6(2) . . . . ? B8 B4 B9 B5 -138.8(2) . . . . ? C1 B4 B9 B12 62.7(2) . . . . ? B5 B4 B9 B12 101.5(2) . . . . ? B3 B4 B9 B12 -0.1(2) . . . . ? B8 B4 B9 B12 -37.34(18) . . . . ? C1 B4 B9 B10 -1.0(2) . . . . ? B5 B4 B9 B10 37.80(18) . . . . ? B3 B4 B9 B10 -63.8(2) . . . . ? B8 B4 B9 B10 -101.0(2) . . . . ? C1 B4 B9 B8 100.0(2) . . . . ? B5 B4 B9 B8 138.8(2) . . . . ? B3 B4 B9 B8 37.24(18) . . . . ? C1 B5 B9 B4 38.37(17) . . . . ? B6 B5 B9 B4 100.3(2) . . . . ? B10 B5 B9 B4 137.7(2) . . . . ? C1 B5 B9 B12 -62.2(2) . . . . ? B4 B5 B9 B12 -100.6(2) . . . . ? B6 B5 B9 B12 -0.3(2) . . . . ? B10 B5 B9 B12 37.13(18) . . . . ? C1 B5 B9 B10 -99.4(2) . . . . ? B4 B5 B9 B10 -137.7(2) . . . . ? B6 B5 B9 B10 -37.42(18) . . . . ? C1 B5 B9 B8 1.4(2) . . . . ? B4 B5 B9 B8 -36.99(18) . . . . ? B6 B5 B9 B8 63.3(2) . . . . ? B10 B5 B9 B8 100.8(2) . . . . ? B3 B8 B9 B4 -37.80(18) . . . . ? B12 B8 B9 B4 -138.2(2) . . . . ? B7 B8 B9 B4 -101.1(2) . . . . ? B3 B8 B9 B5 -0.8(3) . . . . ? B4 B8 B9 B5 37.03(18) . . . . ? B12 B8 B9 B5 -101.2(2) . . . . ? B7 B8 B9 B5 -64.0(2) . . . . ? B3 B8 B9 B12 100.4(2) . . . . ? B4 B8 B9 B12 138.2(2) . . . . ? B7 B8 B9 B12 37.18(18) . . . . ? B3 B8 B9 B10 62.9(2) . . . . ? B4 B8 B9 B10 100.7(2) . . . . ? B12 B8 B9 B10 -37.51(18) . . . . ? B7 B8 B9 B10 -0.3(2) . . . . ? C1 B6 B10 B11 -99.66(19) . . . . ? C2 B6 B10 B11 -37.86(17) . . . . ? B5 B6 B10 B11 -138.2(2) . . . . ? C1 B6 B10 B5 38.57(17) . . . . ? C2 B6 B10 B5 100.36(19) . . . . ? B11 B6 B10 B5 138.2(2) . . . . ? C1 B6 B10 B9 0.9(2) . . . . ? C2 B6 B10 B9 62.7(2) . . . . ? B11 B6 B10 B9 100.6(2) . . . . ? B5 B6 B10 B9 -37.66(18) . . . . ? C1 B6 B10 B12 -62.3(2) . . . . ? C2 B6 B10 B12 -0.5(2) . . . . ? B11 B6 B10 B12 37.39(19) . . . . ? B5 B6 B10 B12 -100.8(2) . . . . ? C1 B5 B10 B6 -38.81(17) . . . . ? B9 B5 B10 B6 -137.6(2) . . . . ? B4 B5 B10 B6 -100.0(2) . . . . ? C1 B5 B10 B11 -1.3(2) . . . . ? B9 B5 B10 B11 -100.0(2) . . . . ? B4 B5 B10 B11 -62.4(2) . . . . ? B6 B5 B10 B11 37.54(18) . . . . ? C1 B5 B10 B9 98.8(2) . . . . ? B4 B5 B10 B9 37.61(18) . . . . ? B6 B5 B10 B9 137.6(2) . . . . ? C1 B5 B10 B12 62.0(2) . . . . ? B9 B5 B10 B12 -36.81(18) . . . . ? B4 B5 B10 B12 0.8(3) . . . . ? B6 B5 B10 B12 100.8(2) . . . . ? B4 B9 B10 B6 0.1(3) . . . . ? B5 B9 B10 B6 37.89(18) . . . . ? B12 B9 B10 B6 -100.9(2) . . . . ? B8 B9 B10 B6 -63.5(2) . . . . ? B4 B9 B10 B11 63.6(2) . . . . ? B5 B9 B10 B11 101.4(2) . . . . ? B12 B9 B10 B11 -37.36(18) . . . . ? B8 B9 B10 B11 0.0(3) . . . . ? B4 B9 B10 B5 -37.83(18) . . . . ? B12 B9 B10 B5 -138.8(2) . . . . ? B8 B9 B10 B5 -101.4(2) . . . . ? B4 B9 B10 B12 100.9(2) . . . . ? B5 B9 B10 B12 138.8(2) . . . . ? B8 B9 B10 B12 37.39(18) . . . . ? C21 C2 B11 B10 -143.3(2) . . . . ? B7 C2 B11 B10 102.5(2) . . . . ? C1 C2 B11 B10 -0.8(2) . . . . ? B3 C2 B11 B10 64.8(2) . . . . ? B6 C2 B11 B10 -38.70(18) . . . . ? C21 C2 B11 B6 -104.6(2) . . . . ? B7 C2 B11 B6 141.2(2) . . . . ? C1 C2 B11 B6 37.86(17) . . . . ? B3 C2 B11 B6 103.5(2) . . . . ? C21 C2 B11 B12 153.3(2) . . . . ? B7 C2 B11 B12 39.08(18) . . . . ? C1 C2 B11 B12 -64.2(2) . . . . ? B3 C2 B11 B12 1.4(2) . . . . ? B6 C2 B11 B12 -102.1(2) . . . . ? C21 C2 B11 B7 114.2(2) . . . . ? C1 C2 B11 B7 -103.30(19) . . . . ? B3 C2 B11 B7 -37.69(18) . . . . ? B6 C2 B11 B7 -141.2(2) . . . . ? B6 B10 B11 C2 38.84(17) . . . . ? B5 B10 B11 C2 1.3(2) . . . . ? B9 B10 B11 C2 -61.8(2) . . . . ? B12 B10 B11 C2 -99.2(2) . . . . ? B5 B10 B11 B6 -37.53(18) . . . . ? B9 B10 B11 B6 -100.6(2) . . . . ? B12 B10 B11 B6 -138.0(2) . . . . ? B6 B10 B11 B12 138.0(2) . . . . ? B5 B10 B11 B12 100.5(2) . . . . ? B9 B10 B11 B12 37.40(19) . . . . ? B6 B10 B11 B7 100.9(2) . . . . ? B5 B10 B11 B7 63.4(2) . . . . ? B9 B10 B11 B7 0.3(3) . . . . ? B12 B10 B11 B7 -37.12(18) . . . . ? C1 B6 B11 C2 -36.64(16) . . . . ? B10 B6 B11 C2 -135.9(2) . . . . ? B5 B6 B11 C2 -98.26(19) . . . . ? C1 B6 B11 B10 99.3(2) . . . . ? C2 B6 B11 B10 135.9(2) . . . . ? B5 B6 B11 B10 37.69(18) . . . . ? C1 B6 B11 B12 61.5(2) . . . . ? C2 B6 B11 B12 98.1(2) . . . . ? B10 B6 B11 B12 -37.83(18) . . . . ? B5 B6 B11 B12 -0.1(3) . . . . ? C1 B6 B11 B7 -2.1(2) . . . . ? C2 B6 B11 B7 34.50(17) . . . . ? B10 B6 B11 B7 -101.5(2) . . . . ? B5 B6 B11 B7 -63.8(2) . . . . ? B3 B7 B11 C2 35.19(17) . . . . ? B12 B7 B11 C2 135.6(2) . . . . ? B8 B7 B11 C2 97.72(19) . . . . ? C2 B7 B11 B10 -98.2(2) . . . . ? B3 B7 B11 B10 -63.0(2) . . . . ? B12 B7 B11 B10 37.36(18) . . . . ? B8 B7 B11 B10 -0.5(2) . . . . ? C2 B7 B11 B6 -34.91(17) . . . . ? B3 B7 B11 B6 0.3(3) . . . . ? B12 B7 B11 B6 100.7(2) . . . . ? B8 B7 B11 B6 62.8(2) . . . . ? C2 B7 B11 B12 -135.6(2) . . . . ? B3 B7 B11 B12 -100.4(2) . . . . ? B8 B7 B11 B12 -37.85(18) . . . . ? C2 B11 B12 B7 -38.52(17) . . . . ? B10 B11 B12 B7 -138.8(2) . . . . ? B6 B11 B12 B7 -101.4(2) . . . . ? C2 B11 B12 B9 62.8(2) . . . . ? B10 B11 B12 B9 -37.42(19) . . . . ? B6 B11 B12 B9 0.0(3) . . . . ? B7 B11 B12 B9 101.4(2) . . . . ? C2 B11 B12 B8 -0.6(2) . . . . ? B10 B11 B12 B8 -100.8(2) . . . . ? B6 B11 B12 B8 -63.5(2) . . . . ? B7 B11 B12 B8 37.94(18) . . . . ? C2 B11 B12 B10 100.2(2) . . . . ? B6 B11 B12 B10 37.37(18) . . . . ? B7 B11 B12 B10 138.8(2) . . . . ? C2 B7 B12 B11 38.30(17) . . . . ? B3 B7 B12 B11 100.4(2) . . . . ? B8 B7 B12 B11 137.6(2) . . . . ? C2 B7 B12 B9 -61.8(2) . . . . ? B3 B7 B12 B9 0.3(2) . . . . ? B11 B7 B12 B9 -100.1(2) . . . . ? B8 B7 B12 B9 37.45(18) . . . . ? C2 B7 B12 B8 -99.28(19) . . . . ? B3 B7 B12 B8 -37.19(18) . . . . ? B11 B7 B12 B8 -137.6(2) . . . . ? C2 B7 B12 B10 1.6(2) . . . . ? B3 B7 B12 B10 63.7(2) . . . . ? B11 B7 B12 B10 -36.73(18) . . . . ? B8 B7 B12 B10 100.8(2) . . . . ? B4 B9 B12 B11 -63.5(2) . . . . ? B5 B9 B12 B11 0.2(3) . . . . ? B10 B9 B12 B11 37.29(19) . . . . ? B8 B9 B12 B11 -100.9(2) . . . . ? B4 B9 B12 B7 -0.1(3) . . . . ? B5 B9 B12 B7 63.6(2) . . . . ? B10 B9 B12 B7 100.7(2) . . . . ? B8 B9 B12 B7 -37.48(18) . . . . ? B4 B9 B12 B8 37.38(18) . . . . ? B5 B9 B12 B8 101.1(2) . . . . ? B10 B9 B12 B8 138.2(2) . . . . ? B4 B9 B12 B10 -100.8(2) . . . . ? B5 B9 B12 B10 -37.08(18) . . . . ? B8 B9 B12 B10 -138.2(2) . . . . ? B3 B8 B12 B11 -0.4(3) . . . . ? B4 B8 B12 B11 63.3(2) . . . . ? B7 B8 B12 B11 -37.89(18) . . . . ? B9 B8 B12 B11 100.3(2) . . . . ? B3 B8 B12 B7 37.51(18) . . . . ? B4 B8 B12 B7 101.2(2) . . . . ? B9 B8 B12 B7 138.2(2) . . . . ? B3 B8 B12 B9 -100.7(2) . . . . ? B4 B8 B12 B9 -37.04(18) . . . . ? B7 B8 B12 B9 -138.2(2) . . . . ? B3 B8 B12 B10 -63.4(2) . . . . ? B4 B8 B12 B10 0.3(2) . . . . ? B7 B8 B12 B10 -100.9(2) . . . . ? B9 B8 B12 B10 37.33(18) . . . . ? B6 B10 B12 B11 -37.60(19) . . . . ? B5 B10 B12 B11 -101.2(2) . . . . ? B9 B10 B12 B11 -138.0(2) . . . . ? B6 B10 B12 B7 -0.7(3) . . . . ? B11 B10 B12 B7 36.92(18) . . . . ? B5 B10 B12 B7 -64.3(2) . . . . ? B9 B10 B12 B7 -101.0(2) . . . . ? B6 B10 B12 B9 100.4(2) . . . . ? B11 B10 B12 B9 138.0(2) . . . . ? B5 B10 B12 B9 36.73(18) . . . . ? B6 B10 B12 B8 62.9(2) . . . . ? B11 B10 B12 B8 100.5(2) . . . . ? B5 B10 B12 B8 -0.7(3) . . . . ? B9 B10 B12 B8 -37.41(18) . . . . ? B4 C1 C11 C16 41.6(3) . . . . ? C2 C1 C11 C16 -98.6(2) . . . . ? B5 C1 C11 C16 117.3(2) . . . . ? B6 C1 C11 C16 -168.7(2) . . . . ? B3 C1 C11 C16 -30.4(3) . . . . ? B4 C1 C11 C12 -137.4(2) . . . . ? C2 C1 C11 C12 82.3(3) . . . . ? B5 C1 C11 C12 -61.8(3) . . . . ? B6 C1 C11 C12 12.2(3) . . . . ? B3 C1 C11 C12 150.5(2) . . . . ? C16 C11 C12 C13 2.0(3) . . . . ? C1 C11 C12 C13 -178.9(2) . . . . ? C11 C12 C13 C14 -0.2(3) . . . . ? C12 C13 C14 C15 -1.8(3) . . . . ? C12 C13 C14 C17 175.8(2) . . . . ? C13 C14 C15 C16 1.8(3) . . . . ? C17 C14 C15 C16 -175.8(2) . . . . ? C14 C15 C16 C11 0.2(3) . . . . ? C12 C11 C16 C15 -2.0(3) . . . . ? C1 C11 C16 C15 178.9(2) . . . . ? C13 C14 C17 F18 20.5(3) . . . . ? C15 C14 C17 F18 -162.0(2) . . . . ? C13 C14 C17 F19 -99.6(2) . . . . ? C15 C14 C17 F19 77.9(3) . . . . ? C13 C14 C17 F17 141.1(2) . . . . ? C15 C14 C17 F17 -41.3(3) . . . . ? B11 C2 C21 C26 31.9(3) . . . . ? B7 C2 C21 C26 107.6(2) . . . . ? C1 C2 C21 C26 -107.6(2) . . . . ? B3 C2 C21 C26 -178.2(2) . . . . ? B6 C2 C21 C26 -39.4(3) . . . . ? B11 C2 C21 C22 -146.8(2) . . . . ? B7 C2 C21 C22 -71.2(3) . . . . ? C1 C2 C21 C22 73.7(3) . . . . ? B3 C2 C21 C22 3.1(3) . . . . ? B6 C2 C21 C22 141.9(2) . . . . ? C26 C21 C22 C23 -0.1(3) . . . . ? C2 C21 C22 C23 178.6(2) . . . . ? C21 C22 C23 C24 -0.6(3) . . . . ? C22 C23 C24 C25 1.1(4) . . . . ? C23 C24 C25 C26 -0.7(4) . . . . ? C24 C25 C26 C21 -0.1(3) . . . . ? C22 C21 C26 C25 0.5(3) . . . . ? C2 C21 C26 C25 -178.3(2) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 23.70 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.184 _refine_diff_density_min -0.228 _refine_diff_density_rms 0.048 # Attachment '- 3.cif' data_x82870o _database_code_depnum_ccdc_archive 'CCDC 805459' #TrackingRef '- 3.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; 2009-09-29 # Formatted by publCIF ; _chemical_name_common ? _chemical_melting_point ? _chemical_absolute_configuration unk _chemical_formula_moiety 'C16 H18 B10 F6' _chemical_formula_sum 'C16 H18 B10 F6' _chemical_formula_weight 432.40 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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Pna2(1) _symmetry_space_group_name_Hall 'P 2c -2n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x+1/2, y+1/2, z+1/2' 'x+1/2, -y+1/2, z' _cell_length_a 9.9377(6) _cell_length_b 14.8567(9) _cell_length_c 14.0881(8) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2080.0(2) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9928 _cell_measurement_theta_min 2.47 _cell_measurement_theta_max 25.46 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.381 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 872 _exptl_absorpt_coefficient_mu 0.110 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9372 _exptl_absorpt_correction_T_max 0.9956 _exptl_absorpt_process_details 'SADABS (Bruker, 2008)' _exptl_special_details ; 2009-09-29 # Formatted by publCIF ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 38169 _diffrn_reflns_av_R_equivalents 0.0374 _diffrn_reflns_av_sigmaI/netI 0.0151 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.47 _diffrn_reflns_theta_max 25.62 _reflns_number_total 2035 _reflns_number_gt 1878 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The disordered CF3 group has some very short C-F distances possibly because the C atom C27 is very anisotropic and so the average C-F distance for some F atoms appears very short. Attempts to model two C poistions resulted in non-positive definite atoms and higher residual peaks. Friedel opposites were merged prior to final refinement cycles because of insignificant differences between Friedel opposites resulting from low anomolous scattering effects from light atoms using Mo Kalpha radiation. ; _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^)+(0.0608P)^2^+0.5116P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2035 _refine_ls_number_parameters 317 _refine_ls_number_restraints 55 _refine_ls_R_factor_all 0.0440 _refine_ls_R_factor_gt 0.0398 _refine_ls_wR_factor_ref 0.1068 _refine_ls_wR_factor_gt 0.1035 _refine_ls_goodness_of_fit_ref 1.141 _refine_ls_restrained_S_all 1.461 _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 0.9764(4) 0.4854(3) 0.9993(3) 0.0338(9) Uani 1 1 d . . . C2 C 0.8716(3) 0.5330(2) 0.9169(3) 0.0275(7) Uani 1 1 d . . . B3 B 0.8664(5) 0.5694(3) 1.0338(3) 0.0410(11) Uani 1 1 d . . . H3 H 0.7783 0.5578 1.0819 0.049 Uiso 1 1 calc R . . B4 B 1.0344(6) 0.5658(4) 1.0758(5) 0.0604(17) Uani 1 1 d . . . H4 H 1.0580 0.5527 1.1523 0.072 Uiso 1 1 calc R . . B5 B 1.1366(5) 0.5234(4) 0.9831(5) 0.0547(16) Uani 1 1 d . . . H5 H 1.2284 0.4821 0.9982 0.066 Uiso 1 1 calc R . . B6 B 1.0319(4) 0.4998(3) 0.8837(3) 0.0368(10) Uani 1 1 d . . . H6 H 1.0526 0.4428 0.8338 0.044 Uiso 1 1 calc R . . B7 B 0.8590(5) 0.6466(3) 0.9368(4) 0.0399(11) Uani 1 1 d . . . H7 H 0.7665 0.6871 0.9213 0.048 Uiso 1 1 calc R . . B8 B 0.9634(8) 0.6692(4) 1.0372(5) 0.068(2) Uani 1 1 d . . . H8 H 0.9405 0.7250 1.0882 0.082 Uiso 1 1 calc R . . B9 B 1.1314(7) 0.6403(5) 1.0051(6) 0.080(3) Uani 1 1 d . . . H9 H 1.2201 0.6773 1.0348 0.096 Uiso 1 1 calc R . . B10 B 1.1302(5) 0.5999(4) 0.8871(5) 0.0611(18) Uani 1 1 d . . . H10 H 1.2182 0.6099 0.8386 0.073 Uiso 1 1 calc R . . C11 C 0.9540(3) 0.3900(3) 1.0332(2) 0.0302(8) Uani 1 1 d . . . B11 B 0.9609(4) 0.6035(3) 0.8439(4) 0.0376(10) Uani 1 1 d . . . H11 H 0.9361 0.6153 0.7673 0.045 Uiso 1 1 calc R . . C12 C 1.0345(4) 0.3209(3) 0.9973(3) 0.0349(9) Uani 1 1 d . . . H12 H 1.0949 0.3330 0.9466 0.042 Uiso 1 1 calc R . . B12 B 1.0228(6) 0.6905(4) 0.9194(5) 0.0622(18) Uani 1 1 d . . . H12A H 1.0395 0.7605 0.8926 0.075 Uiso 1 1 calc R . . C13 C 1.0271(4) 0.2350(3) 1.0346(3) 0.0353(9) Uani 1 1 d . . . H13 H 1.0822 0.1883 1.0099 0.042 Uiso 1 1 calc R . . C14 C 0.9384(3) 0.2173(3) 1.1089(2) 0.0314(8) Uani 1 1 d . . . C15 C 0.8558(4) 0.2847(3) 1.1430(3) 0.0354(9) Uani 1 1 d . . . H15 H 0.7933 0.2720 1.1922 0.043 Uiso 1 1 calc R . . C16 C 0.8636(4) 0.3707(3) 1.1058(3) 0.0341(8) Uani 1 1 d . . . H16 H 0.8069 0.4169 1.1299 0.041 Uiso 1 1 calc R . . C17 C 0.9402(4) 0.1272(3) 1.1555(3) 0.0361(9) Uani 1 1 d D . . F11 F 1.0369(3) 0.12140(19) 1.2216(2) 0.0575(8) Uani 1 1 d D . . F12 F 0.8254(3) 0.1056(2) 1.1971(2) 0.0645(9) Uani 1 1 d D . . F13 F 0.9677(3) 0.05950(19) 1.0952(2) 0.0600(8) Uani 1 1 d D . . C21 C 0.7506(3) 0.4818(2) 0.8830(2) 0.0222(7) Uani 1 1 d . . . C22 C 0.6225(3) 0.5103(2) 0.9098(3) 0.0269(7) Uani 1 1 d . . . H22 H 0.6130 0.5590 0.9530 0.032 Uiso 1 1 calc R . . C23 C 0.5091(4) 0.4682(2) 0.8742(3) 0.0342(9) Uani 1 1 d . . . H23 H 0.4222 0.4885 0.8922 0.041 Uiso 1 1 calc R . . C24 C 0.5225(4) 0.3967(2) 0.8125(3) 0.0356(9) Uani 1 1 d D . . C25 C 0.6491(4) 0.3666(3) 0.7858(3) 0.0354(9) Uani 1 1 d . . . H25 H 0.6578 0.3170 0.7438 0.042 Uiso 1 1 calc R . . C26 C 0.7628(4) 0.4091(2) 0.8207(2) 0.0284(8) Uani 1 1 d . . . H26 H 0.8495 0.3888 0.8022 0.034 Uiso 1 1 calc R . . C27 C 0.3992(6) 0.3518(3) 0.7754(5) 0.078(2) Uani 1 1 d DU . . F21 F 0.2978(7) 0.4157(5) 0.7553(5) 0.061(2) Uani 0.528(9) 1 d PDU . . F22 F 0.3161(5) 0.3182(4) 0.8620(4) 0.0445(15) Uani 0.528(9) 1 d PDU . . F23 F 0.4335(8) 0.2609(5) 0.7513(5) 0.0435(16) Uani 0.528(9) 1 d PDU . . F24 F 0.4017(7) 0.3710(4) 0.6664(5) 0.064(2) Uani 0.472(9) 1 d PDU . . F25 F 0.3948(8) 0.2931(8) 0.7244(7) 0.061(3) Uani 0.472(9) 1 d PDU . . F26 F 0.2988(8) 0.3664(8) 0.7963(9) 0.096(6) Uani 0.472(9) 1 d PDU . . 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 0.0257(18) 0.049(2) 0.0263(18) 0.0070(16) -0.0114(15) -0.0017(16) C2 0.0221(16) 0.0366(18) 0.0237(16) 0.0026(15) -0.0049(14) 0.0025(14) B3 0.047(3) 0.046(3) 0.030(2) -0.010(2) -0.013(2) 0.001(2) B4 0.063(4) 0.068(4) 0.050(3) 0.005(3) -0.040(3) -0.016(3) B5 0.027(2) 0.069(4) 0.068(3) 0.036(3) -0.021(2) -0.013(2) B6 0.020(2) 0.055(3) 0.035(2) 0.022(2) -0.0022(17) 0.0021(19) B7 0.042(2) 0.032(2) 0.045(3) -0.0044(19) -0.018(2) -0.0046(18) B8 0.088(5) 0.050(3) 0.066(4) -0.007(3) -0.051(4) -0.016(3) B9 0.061(4) 0.072(4) 0.106(6) 0.035(4) -0.061(4) -0.032(3) B10 0.027(2) 0.073(4) 0.083(4) 0.050(3) -0.022(3) -0.015(2) C11 0.0213(17) 0.048(2) 0.0214(17) 0.0076(16) -0.0067(14) 0.0003(14) B11 0.022(2) 0.045(2) 0.045(3) 0.016(2) -0.0087(18) -0.0033(17) C12 0.0268(18) 0.054(3) 0.0243(17) 0.0142(17) 0.0051(15) 0.0027(16) B12 0.050(3) 0.054(3) 0.083(4) 0.022(3) -0.039(3) -0.022(3) C13 0.0254(17) 0.049(2) 0.0310(19) 0.0119(18) 0.0043(15) 0.0037(16) C14 0.0236(17) 0.052(2) 0.0183(15) 0.0107(16) -0.0051(14) -0.0040(15) C15 0.0249(17) 0.060(3) 0.0217(17) 0.0041(16) 0.0035(15) -0.0080(16) C16 0.0239(17) 0.053(2) 0.0255(17) -0.0001(17) -0.0005(15) -0.0002(16) C17 0.0277(18) 0.056(2) 0.0250(19) 0.0087(18) -0.0002(15) -0.0082(17) F11 0.0580(16) 0.0669(17) 0.0477(15) 0.0272(13) -0.0250(13) -0.0137(13) F12 0.0412(14) 0.0759(18) 0.076(2) 0.0372(17) 0.0201(14) -0.0051(13) F13 0.087(2) 0.0515(15) 0.0414(15) 0.0104(13) 0.0055(15) -0.0070(14) C21 0.0233(16) 0.0262(16) 0.0171(14) 0.0004(12) -0.0019(13) 0.0038(12) C22 0.0246(16) 0.0239(16) 0.0323(18) -0.0044(14) 0.0022(14) 0.0031(13) C23 0.0194(16) 0.0298(18) 0.053(2) 0.0068(18) -0.0040(16) 0.0045(14) C24 0.033(2) 0.0268(18) 0.047(2) 0.0042(17) -0.0178(18) -0.0032(15) C25 0.046(2) 0.0279(19) 0.0325(19) -0.0069(15) -0.0113(17) 0.0025(16) C26 0.0323(19) 0.0289(17) 0.0241(17) -0.0032(13) 0.0006(15) 0.0098(14) C27 0.060(4) 0.046(3) 0.127(6) 0.012(4) -0.059(4) -0.014(3) F21 0.033(3) 0.074(4) 0.075(4) 0.028(4) -0.033(3) -0.013(3) F22 0.023(2) 0.065(3) 0.046(3) 0.000(3) 0.006(2) -0.018(2) F23 0.039(4) 0.040(4) 0.052(3) -0.005(3) -0.006(3) -0.014(3) F24 0.072(4) 0.052(4) 0.066(4) 0.005(3) -0.049(4) -0.009(3) F25 0.025(4) 0.087(7) 0.071(6) -0.047(6) 0.001(3) -0.009(4) F26 0.038(5) 0.138(12) 0.112(11) -0.088(10) 0.013(6) -0.028(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 C11 1.512(6) . ? C1 B5 1.705(6) . ? C1 B4 1.709(7) . ? C1 C2 1.713(5) . ? C1 B3 1.729(7) . ? C1 B6 1.733(6) . ? C2 C21 1.500(5) . ? C2 B7 1.716(6) . ? C2 B11 1.716(6) . ? C2 B6 1.731(5) . ? C2 B3 1.734(6) . ? B3 B8 1.770(8) . ? B3 B4 1.772(7) . ? B3 B7 1.786(7) . ? B3 H3 1.1200 . ? B4 B5 1.771(10) . ? B4 B9 1.774(10) . ? B4 B8 1.776(9) . ? B4 H4 1.1200 . ? B5 B9 1.765(10) . ? B5 B10 1.767(7) . ? B5 B6 1.779(7) . ? B5 H5 1.1200 . ? B6 B10 1.779(7) . ? B6 B11 1.785(6) . ? B6 H6 1.1200 . ? B7 B12 1.771(7) . ? B7 B11 1.775(8) . ? B7 B8 1.786(7) . ? B7 H7 1.1200 . ? B8 B9 1.782(12) . ? B8 B12 1.789(11) . ? B8 H8 1.1200 . ? B9 B10 1.768(12) . ? B9 B12 1.782(8) . ? B9 H9 1.1200 . ? B10 B12 1.777(10) . ? B10 B11 1.789(7) . ? B10 H10 1.1200 . ? C11 C16 1.391(5) . ? C11 C12 1.396(5) . ? B11 B12 1.783(8) . ? B11 H11 1.1200 . ? C12 C13 1.383(6) . ? C12 H12 0.9500 . ? B12 H12A 1.1200 . ? C13 C14 1.393(5) . ? C13 H13 0.9500 . ? C14 C15 1.381(6) . ? C14 C17 1.492(5) . ? C15 C16 1.383(6) . ? C15 H15 0.9500 . ? C16 H16 0.9500 . ? C17 F12 1.322(4) . ? C17 F11 1.341(4) . ? C17 F13 1.344(5) . ? C21 C22 1.394(5) . ? C21 C26 1.397(5) . ? C22 C23 1.383(5) . ? C22 H22 0.9500 . ? C23 C24 1.378(6) . ? C23 H23 0.9500 . ? C24 C25 1.387(6) . ? C24 C27 1.490(6) . ? C25 C26 1.384(5) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? C27 F26 1.062(9) . ? C27 F25 1.131(9) . ? C27 F21 1.414(8) . ? C27 F23 1.433(9) . ? C27 F22 1.555(9) . ? C27 F24 1.563(9) . ? F21 F26 0.933(14) . ? F21 F24 1.754(11) . ? F22 F26 1.183(16) . ? F23 F25 0.722(9) . ? F24 F25 1.418(14) . ? F25 F26 1.767(11) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C11 C1 B5 119.4(3) . . ? C11 C1 B4 120.4(3) . . ? B5 C1 B4 62.5(4) . . ? C11 C1 C2 120.8(3) . . ? B5 C1 C2 109.9(3) . . ? B4 C1 C2 110.1(3) . . ? C11 C1 B3 119.7(3) . . ? B5 C1 B3 112.9(4) . . ? B4 C1 B3 62.1(3) . . ? C2 C1 B3 60.5(2) . . ? C11 C1 B6 117.4(3) . . ? B5 C1 B6 62.3(3) . . ? B4 C1 B6 113.5(4) . . ? C2 C1 B6 60.3(2) . . ? B3 C1 B6 112.1(3) . . ? C21 C2 C1 119.6(3) . . ? C21 C2 B7 119.4(3) . . ? C1 C2 B7 109.9(3) . . ? C21 C2 B11 122.2(3) . . ? C1 C2 B11 110.1(3) . . ? B7 C2 B11 62.3(3) . . ? C21 C2 B6 120.5(3) . . ? C1 C2 B6 60.4(2) . . ? B7 C2 B6 113.0(3) . . ? B11 C2 B6 62.4(2) . . ? C21 C2 B3 115.9(3) . . ? C1 C2 B3 60.2(2) . . ? B7 C2 B3 62.3(3) . . ? B11 C2 B3 113.2(3) . . ? B6 C2 B3 111.9(3) . . ? C1 B3 C2 59.3(2) . . ? C1 B3 B8 105.5(4) . . ? C2 B3 B8 105.7(4) . . ? C1 B3 B4 58.4(3) . . ? C2 B3 B4 106.2(4) . . ? B8 B3 B4 60.2(3) . . ? C1 B3 B7 105.9(3) . . ? C2 B3 B7 58.3(3) . . ? B8 B3 B7 60.3(3) . . ? B4 B3 B7 108.3(4) . . ? C1 B3 H3 123.5 . . ? C2 B3 H3 123.4 . . ? B8 B3 H3 122.6 . . ? B4 B3 H3 121.9 . . ? B7 B3 H3 122.0 . . ? C1 B4 B5 58.7(3) . . ? C1 B4 B3 59.5(3) . . ? B5 B4 B3 107.8(4) . . ? C1 B4 B9 105.4(5) . . ? B5 B4 B9 59.7(4) . . ? B3 B4 B9 107.8(4) . . ? C1 B4 B8 106.2(3) . . ? B5 B4 B8 108.0(5) . . ? B3 B4 B8 59.8(3) . . ? B9 B4 B8 60.3(4) . . ? C1 B4 H4 123.7 . . ? B5 B4 H4 121.9 . . ? B3 B4 H4 121.6 . . ? B9 B4 H4 122.3 . . ? B8 B4 H4 121.9 . . ? C1 B5 B9 106.0(4) . . ? C1 B5 B10 106.4(3) . . ? B9 B5 B10 60.1(4) . . ? C1 B5 B4 58.9(3) . . ? B9 B5 B4 60.2(4) . . ? B10 B5 B4 108.4(4) . . ? C1 B5 B6 59.6(2) . . ? B9 B5 B6 108.4(4) . . ? B10 B5 B6 60.2(3) . . ? B4 B5 B6 108.3(3) . . ? C1 B5 H5 123.6 . . ? B9 B5 H5 122.0 . . ? B10 B5 H5 121.8 . . ? B4 B5 H5 121.5 . . ? B6 B5 H5 121.2 . . ? C2 B6 C1 59.3(2) . . ? C2 B6 B5 105.7(4) . . ? C1 B6 B5 58.1(3) . . ? C2 B6 B10 105.1(4) . . ? C1 B6 B10 104.7(4) . . ? B5 B6 B10 59.6(3) . . ? C2 B6 B11 58.4(2) . . ? C1 B6 B11 106.1(3) . . ? B5 B6 B11 108.0(4) . . ? B10 B6 B11 60.3(3) . . ? C2 B6 H6 123.6 . . ? C1 B6 H6 123.7 . . ? B5 B6 H6 122.4 . . ? B10 B6 H6 123.2 . . ? B11 B6 H6 121.8 . . ? C2 B7 B12 105.8(4) . . ? C2 B7 B11 58.9(2) . . ? B12 B7 B11 60.4(3) . . ? C2 B7 B3 59.3(2) . . ? B12 B7 B3 107.7(3) . . ? B11 B7 B3 108.0(3) . . ? C2 B7 B8 105.8(3) . . ? B12 B7 B8 60.4(4) . . ? B11 B7 B8 108.7(4) . . ? B3 B7 B8 59.4(3) . . ? C2 B7 H7 123.8 . . ? B12 B7 H7 122.0 . . ? B11 B7 H7 121.2 . . ? B3 B7 H7 121.9 . . ? B8 B7 H7 122.0 . . ? B3 B8 B4 60.0(3) . . ? B3 B8 B9 107.6(5) . . ? B4 B8 B9 59.8(4) . . ? B3 B8 B7 60.3(3) . . ? B4 B8 B7 108.1(4) . . ? B9 B8 B7 107.3(5) . . ? B3 B8 B12 107.6(4) . . ? B4 B8 B12 107.8(5) . . ? B9 B8 B12 59.9(4) . . ? B7 B8 B12 59.4(3) . . ? B3 B8 H8 121.8 . . ? B4 B8 H8 121.7 . . ? B9 B8 H8 122.1 . . ? B7 B8 H8 121.9 . . ? B12 B8 H8 122.1 . . ? B5 B9 B10 60.0(4) . . ? B5 B9 B4 60.0(4) . . ? B10 B9 B4 108.2(4) . . ? B5 B9 B8 108.0(4) . . ? B10 B9 B8 108.3(4) . . ? B4 B9 B8 59.9(4) . . ? B5 B9 B12 108.0(4) . . ? B10 B9 B12 60.1(4) . . ? B4 B9 B12 108.2(4) . . ? B8 B9 B12 60.3(4) . . ? B5 B9 H9 121.7 . . ? B10 B9 H9 121.6 . . ? B4 B9 H9 121.7 . . ? B8 B9 H9 121.6 . . ? B12 B9 H9 121.6 . . ? B5 B10 B9 59.9(4) . . ? B5 B10 B12 108.2(5) . . ? B9 B10 B12 60.4(4) . . ? B5 B10 B6 60.2(3) . . ? B9 B10 B6 108.2(4) . . ? B12 B10 B6 108.1(4) . . ? B5 B10 B11 108.3(3) . . ? B9 B10 B11 108.4(5) . . ? B12 B10 B11 60.0(3) . . ? B6 B10 B11 60.0(3) . . ? B5 B10 H10 121.6 . . ? B9 B10 H10 121.5 . . ? B12 B10 H10 121.6 . . ? B6 B10 H10 121.6 . . ? B11 B10 H10 121.5 . . ? C16 C11 C12 119.0(4) . . ? C16 C11 C1 121.3(4) . . ? C12 C11 C1 119.4(3) . . ? C2 B11 B7 58.9(3) . . ? C2 B11 B12 105.2(4) . . ? B7 B11 B12 59.7(3) . . ? C2 B11 B6 59.2(2) . . ? B7 B11 B6 107.7(3) . . ? B12 B11 B6 107.5(3) . . ? C2 B11 B10 105.3(3) . . ? B7 B11 B10 107.2(4) . . ? B12 B11 B10 59.7(3) . . ? B6 B11 B10 59.7(3) . . ? C2 B11 H11 124.0 . . ? B7 B11 H11 121.9 . . ? B12 B11 H11 122.5 . . ? B6 B11 H11 121.6 . . ? B10 B11 H11 122.6 . . ? C13 C12 C11 120.7(3) . . ? C13 C12 H12 119.7 . . ? C11 C12 H12 119.7 . . ? B7 B12 B10 108.0(4) . . ? B7 B12 B9 108.0(4) . . ? B10 B12 B9 59.6(4) . . ? B7 B12 B11 59.9(3) . . ? B10 B12 B11 60.3(3) . . ? B9 B12 B11 108.1(4) . . ? B7 B12 B8 60.2(3) . . ? B10 B12 B8 107.6(4) . . ? B9 B12 B8 59.9(4) . . ? B11 B12 B8 108.2(4) . . ? B7 B12 H12A 121.6 . . ? B10 B12 H12A 121.9 . . ? B9 B12 H12A 121.9 . . ? B11 B12 H12A 121.5 . . ? B8 B12 H12A 121.8 . . ? C12 C13 C14 119.6(4) . . ? C12 C13 H13 120.2 . . ? C14 C13 H13 120.2 . . ? C15 C14 C13 120.0(4) . . ? C15 C14 C17 120.3(3) . . ? C13 C14 C17 119.5(4) . . ? C14 C15 C16 120.3(3) . . ? C14 C15 H15 119.9 . . ? C16 C15 H15 119.9 . . ? C15 C16 C11 120.4(4) . . ? C15 C16 H16 119.8 . . ? C11 C16 H16 119.8 . . ? F12 C17 F11 107.2(3) . . ? F12 C17 F13 105.9(3) . . ? F11 C17 F13 104.2(3) . . ? F12 C17 C14 113.7(3) . . ? F11 C17 C14 111.8(3) . . ? F13 C17 C14 113.3(3) . . ? C22 C21 C26 119.0(3) . . ? C22 C21 C2 119.5(3) . . ? C26 C21 C2 121.5(3) . . ? C23 C22 C21 120.6(3) . . ? C23 C22 H22 119.7 . . ? C21 C22 H22 119.7 . . ? C24 C23 C22 119.9(3) . . ? C24 C23 H23 120.0 . . ? C22 C23 H23 120.0 . . ? C23 C24 C25 120.4(3) . . ? C23 C24 C27 119.1(4) . . ? C25 C24 C27 120.4(4) . . ? C26 C25 C24 119.8(3) . . ? C26 C25 H25 120.1 . . ? C24 C25 H25 120.1 . . ? C25 C26 C21 120.3(3) . . ? C25 C26 H26 119.8 . . ? C21 C26 H26 119.8 . . ? F26 C27 F25 107.3(7) . . ? F26 C27 F21 41.3(8) . . ? F25 C27 F21 111.3(8) . . ? F26 C27 F23 118.8(8) . . ? F25 C27 F23 29.9(6) . . ? F21 C27 F23 139.0(6) . . ? F26 C27 C24 125.7(7) . . ? F25 C27 C24 126.9(7) . . ? F21 C27 C24 110.8(5) . . ? F23 C27 C24 108.0(5) . . ? F26 C27 F22 49.5(10) . . ? F25 C27 F22 103.4(7) . . ? F21 C27 F22 89.7(6) . . ? F23 C27 F22 90.6(5) . . ? C24 C27 F22 107.8(5) . . ? F26 C27 F24 104.4(9) . . ? F25 C27 F24 61.1(8) . . ? F21 C27 F24 72.0(5) . . ? F23 C27 F24 86.3(6) . . ? C24 C27 F24 104.4(5) . . ? F22 C27 F24 146.9(5) . . ? F26 F21 C27 48.7(6) . . ? F26 F21 F24 97.9(8) . . ? C27 F21 F24 57.9(4) . . ? F26 F22 C27 43.0(4) . . ? F25 F23 C27 51.2(9) . . ? F25 F24 C27 44.3(4) . . ? F25 F24 F21 82.5(5) . . ? C27 F24 F21 50.1(4) . . ? F23 F25 C27 98.9(13) . . ? F23 F25 F24 144.9(14) . . ? C27 F25 F24 74.7(8) . . ? F23 F25 F26 113.2(14) . . ? C27 F25 F26 35.0(4) . . ? F24 F25 F26 81.5(8) . . ? F21 F26 C27 90.0(11) . . ? F21 F26 F22 164.0(10) . . ? C27 F26 F22 87.5(11) . . ? F21 F26 F25 97.8(11) . . ? C27 F26 F25 37.7(5) . . ? F22 F26 F25 89.9(9) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C11 C1 C2 C21 4.3(5) . . . . ? B5 C1 C2 C21 149.6(4) . . . . ? B4 C1 C2 C21 -143.4(4) . . . . ? B3 C1 C2 C21 -104.7(4) . . . . ? B6 C1 C2 C21 110.4(4) . . . . ? C11 C1 C2 B7 148.1(4) . . . . ? B5 C1 C2 B7 -66.6(5) . . . . ? B4 C1 C2 B7 0.4(4) . . . . ? B3 C1 C2 B7 39.1(3) . . . . ? B6 C1 C2 B7 -105.8(4) . . . . ? C11 C1 C2 B11 -145.1(3) . . . . ? B5 C1 C2 B11 0.2(5) . . . . ? B4 C1 C2 B11 67.2(4) . . . . ? B3 C1 C2 B11 105.9(4) . . . . ? B6 C1 C2 B11 -39.1(3) . . . . ? C11 C1 C2 B6 -106.1(4) . . . . ? B5 C1 C2 B6 39.3(4) . . . . ? B4 C1 C2 B6 106.3(4) . . . . ? B3 C1 C2 B6 145.0(3) . . . . ? C11 C1 C2 B3 109.0(4) . . . . ? B5 C1 C2 B3 -105.7(4) . . . . ? B4 C1 C2 B3 -38.7(4) . . . . ? B6 C1 C2 B3 -145.0(3) . . . . ? C11 C1 B3 C2 -110.8(3) . . . . ? B5 C1 B3 C2 100.7(3) . . . . ? B4 C1 B3 C2 138.3(4) . . . . ? B6 C1 B3 C2 32.6(3) . . . . ? C11 C1 B3 B8 149.9(4) . . . . ? B5 C1 B3 B8 1.3(5) . . . . ? B4 C1 B3 B8 39.0(4) . . . . ? C2 C1 B3 B8 -99.3(4) . . . . ? B6 C1 B3 B8 -66.8(4) . . . . ? C11 C1 B3 B4 110.9(4) . . . . ? B5 C1 B3 B4 -37.7(4) . . . . ? C2 C1 B3 B4 -138.3(4) . . . . ? B6 C1 B3 B4 -105.8(4) . . . . ? C11 C1 B3 B7 -147.1(3) . . . . ? B5 C1 B3 B7 64.3(4) . . . . ? B4 C1 B3 B7 101.9(4) . . . . ? C2 C1 B3 B7 -36.4(3) . . . . ? B6 C1 B3 B7 -3.8(4) . . . . ? C21 C2 B3 C1 110.8(3) . . . . ? B7 C2 B3 C1 -137.9(3) . . . . ? B11 C2 B3 C1 -100.7(3) . . . . ? B6 C2 B3 C1 -32.5(3) . . . . ? C21 C2 B3 B8 -150.2(4) . . . . ? C1 C2 B3 B8 99.0(4) . . . . ? B7 C2 B3 B8 -38.9(4) . . . . ? B11 C2 B3 B8 -1.7(5) . . . . ? B6 C2 B3 B8 66.5(4) . . . . ? C21 C2 B3 B4 147.0(4) . . . . ? C1 C2 B3 B4 36.1(3) . . . . ? B7 C2 B3 B4 -101.8(4) . . . . ? B11 C2 B3 B4 -64.6(4) . . . . ? B6 C2 B3 B4 3.6(4) . . . . ? C21 C2 B3 B7 -111.3(3) . . . . ? C1 C2 B3 B7 137.9(3) . . . . ? B11 C2 B3 B7 37.2(3) . . . . ? B6 C2 B3 B7 105.4(3) . . . . ? C11 C1 B4 B5 109.6(4) . . . . ? C2 C1 B4 B5 -102.5(3) . . . . ? B3 C1 B4 B5 -140.6(4) . . . . ? B6 C1 B4 B5 -37.1(3) . . . . ? C11 C1 B4 B3 -109.8(4) . . . . ? B5 C1 B4 B3 140.6(4) . . . . ? C2 C1 B4 B3 38.0(3) . . . . ? B6 C1 B4 B3 103.5(4) . . . . ? C11 C1 B4 B9 148.3(4) . . . . ? B5 C1 B4 B9 38.7(4) . . . . ? C2 C1 B4 B9 -63.9(5) . . . . ? B3 C1 B4 B9 -101.9(4) . . . . ? B6 C1 B4 B9 1.6(5) . . . . ? C11 C1 B4 B8 -148.8(4) . . . . ? B5 C1 B4 B8 101.6(5) . . . . ? C2 C1 B4 B8 -1.0(6) . . . . ? B3 C1 B4 B8 -39.0(4) . . . . ? B6 C1 B4 B8 64.5(5) . . . . ? C2 B3 B4 C1 -36.5(3) . . . . ? B8 B3 B4 C1 -135.6(5) . . . . ? B7 B3 B4 C1 -97.8(4) . . . . ? C1 B3 B4 B5 34.7(3) . . . . ? C2 B3 B4 B5 -1.8(5) . . . . ? B8 B3 B4 B5 -100.9(5) . . . . ? B7 B3 B4 B5 -63.1(5) . . . . ? C1 B3 B4 B9 97.8(5) . . . . ? C2 B3 B4 B9 61.2(5) . . . . ? B8 B3 B4 B9 -37.9(5) . . . . ? B7 B3 B4 B9 -0.1(6) . . . . ? C1 B3 B4 B8 135.6(5) . . . . ? C2 B3 B4 B8 99.1(4) . . . . ? B7 B3 B4 B8 37.8(4) . . . . ? C11 C1 B5 B9 -150.3(4) . . . . ? B4 C1 B5 B9 -39.1(4) . . . . ? C2 C1 B5 B9 63.9(5) . . . . ? B3 C1 B5 B9 -1.6(5) . . . . ? B6 C1 B5 B9 102.3(4) . . . . ? C11 C1 B5 B10 146.9(4) . . . . ? B4 C1 B5 B10 -101.9(5) . . . . ? C2 C1 B5 B10 1.0(6) . . . . ? B3 C1 B5 B10 -64.4(5) . . . . ? B6 C1 B5 B10 39.4(4) . . . . ? C11 C1 B5 B4 -111.2(4) . . . . ? C2 C1 B5 B4 102.9(4) . . . . ? B3 C1 B5 B4 37.5(3) . . . . ? B6 C1 B5 B4 141.3(4) . . . . ? C11 C1 B5 B6 107.5(4) . . . . ? B4 C1 B5 B6 -141.3(4) . . . . ? C2 C1 B5 B6 -38.4(3) . . . . ? B3 C1 B5 B6 -103.8(4) . . . . ? B3 B4 B5 C1 -35.1(3) . . . . ? B9 B4 B5 C1 -135.7(4) . . . . ? B8 B4 B5 C1 -98.3(4) . . . . ? C1 B4 B5 B9 135.7(4) . . . . ? B3 B4 B5 B9 100.7(4) . . . . ? B8 B4 B5 B9 37.4(4) . . . . ? C1 B4 B5 B10 98.4(4) . . . . ? B3 B4 B5 B10 63.3(5) . . . . ? B9 B4 B5 B10 -37.3(3) . . . . ? B8 B4 B5 B10 0.1(5) . . . . ? C1 B4 B5 B6 34.6(3) . . . . ? B3 B4 B5 B6 -0.5(5) . . . . ? B9 B4 B5 B6 -101.1(4) . . . . ? B8 B4 B5 B6 -63.7(5) . . . . ? C21 C2 B6 C1 -109.0(3) . . . . ? B7 C2 B6 C1 100.6(3) . . . . ? B11 C2 B6 C1 138.1(3) . . . . ? B3 C2 B6 C1 32.5(3) . . . . ? C21 C2 B6 B5 -145.3(3) . . . . ? C1 C2 B6 B5 -36.3(3) . . . . ? B7 C2 B6 B5 64.2(4) . . . . ? B11 C2 B6 B5 101.8(4) . . . . ? B3 C2 B6 B5 -3.9(4) . . . . ? C21 C2 B6 B10 152.7(3) . . . . ? C1 C2 B6 B10 -98.3(4) . . . . ? B7 C2 B6 B10 2.2(4) . . . . ? B11 C2 B6 B10 39.8(3) . . . . ? B3 C2 B6 B10 -65.9(4) . . . . ? C21 C2 B6 B11 112.9(4) . . . . ? C1 C2 B6 B11 -138.1(3) . . . . ? B7 C2 B6 B11 -37.5(3) . . . . ? B3 C2 B6 B11 -105.6(4) . . . . ? C11 C1 B6 C2 111.6(3) . . . . ? B5 C1 B6 C2 -137.8(4) . . . . ? B4 C1 B6 C2 -100.6(4) . . . . ? B3 C1 B6 C2 -32.6(3) . . . . ? C11 C1 B6 B5 -110.6(4) . . . . ? B4 C1 B6 B5 37.2(4) . . . . ? C2 C1 B6 B5 137.8(4) . . . . ? B3 C1 B6 B5 105.1(4) . . . . ? C11 C1 B6 B10 -149.4(3) . . . . ? B5 C1 B6 B10 -38.7(3) . . . . ? B4 C1 B6 B10 -1.5(4) . . . . ? C2 C1 B6 B10 99.0(3) . . . . ? B3 C1 B6 B10 66.4(4) . . . . ? C11 C1 B6 B11 147.9(3) . . . . ? B5 C1 B6 B11 -101.5(4) . . . . ? B4 C1 B6 B11 -64.3(4) . . . . ? C2 C1 B6 B11 36.3(3) . . . . ? B3 C1 B6 B11 3.7(4) . . . . ? C1 B5 B6 C2 36.9(3) . . . . ? B9 B5 B6 C2 -61.3(5) . . . . ? B10 B5 B6 C2 -98.6(4) . . . . ? B4 B5 B6 C2 2.6(5) . . . . ? B9 B5 B6 C1 -98.1(5) . . . . ? B10 B5 B6 C1 -135.4(4) . . . . ? B4 B5 B6 C1 -34.3(3) . . . . ? C1 B5 B6 B10 135.4(4) . . . . ? B9 B5 B6 B10 37.3(5) . . . . ? B4 B5 B6 B10 101.1(5) . . . . ? C1 B5 B6 B11 98.1(3) . . . . ? B9 B5 B6 B11 0.0(5) . . . . ? B10 B5 B6 B11 -37.3(4) . . . . ? B4 B5 B6 B11 63.8(4) . . . . ? C21 C2 B7 B12 -152.8(3) . . . . ? C1 C2 B7 B12 63.3(4) . . . . ? B11 C2 B7 B12 -39.6(3) . . . . ? B6 C2 B7 B12 -2.0(4) . . . . ? B3 C2 B7 B12 101.5(4) . . . . ? C21 C2 B7 B11 -113.2(3) . . . . ? C1 C2 B7 B11 102.9(3) . . . . ? B6 C2 B7 B11 37.6(3) . . . . ? B3 C2 B7 B11 141.1(3) . . . . ? C21 C2 B7 B3 105.7(4) . . . . ? C1 C2 B7 B3 -38.2(3) . . . . ? B11 C2 B7 B3 -141.1(3) . . . . ? B6 C2 B7 B3 -103.6(3) . . . . ? C21 C2 B7 B8 144.2(4) . . . . ? C1 C2 B7 B8 0.3(5) . . . . ? B11 C2 B7 B8 -102.6(4) . . . . ? B6 C2 B7 B8 -65.1(4) . . . . ? B3 C2 B7 B8 38.5(4) . . . . ? C1 B3 B7 C2 36.8(3) . . . . ? B8 B3 B7 C2 135.9(4) . . . . ? B4 B3 B7 C2 98.1(4) . . . . ? C1 B3 B7 B12 -61.4(4) . . . . ? C2 B3 B7 B12 -98.2(4) . . . . ? B8 B3 B7 B12 37.7(5) . . . . ? B4 B3 B7 B12 -0.1(5) . . . . ? C1 B3 B7 B11 2.4(4) . . . . ? C2 B3 B7 B11 -34.4(3) . . . . ? B8 B3 B7 B11 101.5(4) . . . . ? B4 B3 B7 B11 63.7(4) . . . . ? C1 B3 B7 B8 -99.1(4) . . . . ? C2 B3 B7 B8 -135.9(4) . . . . ? B4 B3 B7 B8 -37.7(4) . . . . ? C1 B3 B8 B4 -38.2(4) . . . . ? C2 B3 B8 B4 -100.0(4) . . . . ? B7 B3 B8 B4 -137.9(5) . . . . ? C1 B3 B8 B9 -0.6(5) . . . . ? C2 B3 B8 B9 -62.3(5) . . . . ? B4 B3 B8 B9 37.6(4) . . . . ? B7 B3 B8 B9 -100.3(5) . . . . ? C1 B3 B8 B7 99.8(4) . . . . ? C2 B3 B8 B7 38.0(3) . . . . ? B4 B3 B8 B7 137.9(5) . . . . ? C1 B3 B8 B12 62.6(5) . . . . ? C2 B3 B8 B12 0.8(5) . . . . ? B4 B3 B8 B12 100.7(5) . . . . ? B7 B3 B8 B12 -37.2(4) . . . . ? C1 B4 B8 B3 38.9(4) . . . . ? B5 B4 B8 B3 100.5(4) . . . . ? B9 B4 B8 B3 137.7(5) . . . . ? C1 B4 B8 B9 -98.8(5) . . . . ? B5 B4 B8 B9 -37.2(4) . . . . ? B3 B4 B8 B9 -137.7(5) . . . . ? C1 B4 B8 B7 1.1(6) . . . . ? B5 B4 B8 B7 62.7(5) . . . . ? B3 B4 B8 B7 -37.7(4) . . . . ? B9 B4 B8 B7 99.9(6) . . . . ? C1 B4 B8 B12 -61.6(5) . . . . ? B5 B4 B8 B12 0.0(5) . . . . ? B3 B4 B8 B12 -100.5(4) . . . . ? B9 B4 B8 B12 37.2(4) . . . . ? C2 B7 B8 B3 -38.5(4) . . . . ? B12 B7 B8 B3 -138.0(5) . . . . ? B11 B7 B8 B3 -100.3(4) . . . . ? C2 B7 B8 B4 -0.9(6) . . . . ? B12 B7 B8 B4 -100.4(6) . . . . ? B11 B7 B8 B4 -62.7(5) . . . . ? B3 B7 B8 B4 37.6(4) . . . . ? C2 B7 B8 B9 62.2(5) . . . . ? B12 B7 B8 B9 -37.3(4) . . . . ? B11 B7 B8 B9 0.4(5) . . . . ? B3 B7 B8 B9 100.7(5) . . . . ? C2 B7 B8 B12 99.5(4) . . . . ? B11 B7 B8 B12 37.6(4) . . . . ? B3 B7 B8 B12 138.0(5) . . . . ? C1 B5 B9 B10 -100.0(4) . . . . ? B4 B5 B9 B10 -138.4(4) . . . . ? B6 B5 B9 B10 -37.4(4) . . . . ? C1 B5 B9 B4 38.4(3) . . . . ? B10 B5 B9 B4 138.4(4) . . . . ? B6 B5 B9 B4 101.1(4) . . . . ? C1 B5 B9 B8 1.1(6) . . . . ? B10 B5 B9 B8 101.1(4) . . . . ? B4 B5 B9 B8 -37.3(4) . . . . ? B6 B5 B9 B8 63.8(6) . . . . ? C1 B5 B9 B12 -62.6(6) . . . . ? B10 B5 B9 B12 37.4(4) . . . . ? B4 B5 B9 B12 -101.0(5) . . . . ? B6 B5 B9 B12 0.1(6) . . . . ? C1 B4 B9 B5 -38.2(4) . . . . ? B3 B4 B9 B5 -100.6(4) . . . . ? B8 B4 B9 B5 -138.3(4) . . . . ? C1 B4 B9 B10 -1.0(6) . . . . ? B5 B4 B9 B10 37.2(4) . . . . ? B3 B4 B9 B10 -63.4(6) . . . . ? B8 B4 B9 B10 -101.0(4) . . . . ? C1 B4 B9 B8 100.1(4) . . . . ? B5 B4 B9 B8 138.3(4) . . . . ? B3 B4 B9 B8 37.7(4) . . . . ? C1 B4 B9 B12 62.6(6) . . . . ? B5 B4 B9 B12 100.8(5) . . . . ? B3 B4 B9 B12 0.2(7) . . . . ? B8 B4 B9 B12 -37.5(5) . . . . ? B3 B8 B9 B5 -0.4(6) . . . . ? B4 B8 B9 B5 37.3(4) . . . . ? B7 B8 B9 B5 -63.9(6) . . . . ? B12 B8 B9 B5 -100.9(5) . . . . ? B3 B8 B9 B10 63.1(5) . . . . ? B4 B8 B9 B10 100.8(5) . . . . ? B7 B8 B9 B10 -0.4(6) . . . . ? B12 B8 B9 B10 -37.4(4) . . . . ? B3 B8 B9 B4 -37.7(4) . . . . ? B7 B8 B9 B4 -101.2(4) . . . . ? B12 B8 B9 B4 -138.2(4) . . . . ? B3 B8 B9 B12 100.6(4) . . . . ? B4 B8 B9 B12 138.2(4) . . . . ? B7 B8 B9 B12 37.0(4) . . . . ? C1 B5 B10 B9 99.3(5) . . . . ? B4 B5 B10 B9 37.4(4) . . . . ? B6 B5 B10 B9 138.4(4) . . . . ? C1 B5 B10 B12 61.7(5) . . . . ? B9 B5 B10 B12 -37.6(4) . . . . ? B4 B5 B10 B12 -0.2(5) . . . . ? B6 B5 B10 B12 100.8(4) . . . . ? C1 B5 B10 B6 -39.1(4) . . . . ? B9 B5 B10 B6 -138.4(4) . . . . ? B4 B5 B10 B6 -101.1(4) . . . . ? C1 B5 B10 B11 -1.8(6) . . . . ? B9 B5 B10 B11 -101.1(5) . . . . ? B4 B5 B10 B11 -63.8(5) . . . . ? B6 B5 B10 B11 37.3(4) . . . . ? B4 B9 B10 B5 -37.2(4) . . . . ? B8 B9 B10 B5 -100.7(4) . . . . ? B12 B9 B10 B5 -138.2(4) . . . . ? B5 B9 B10 B12 138.2(4) . . . . ? B4 B9 B10 B12 100.9(5) . . . . ? B8 B9 B10 B12 37.5(4) . . . . ? B5 B9 B10 B6 37.3(4) . . . . ? B4 B9 B10 B6 0.1(6) . . . . ? B8 B9 B10 B6 -63.4(5) . . . . ? B12 B9 B10 B6 -100.9(4) . . . . ? B5 B9 B10 B11 100.9(4) . . . . ? B4 B9 B10 B11 63.7(5) . . . . ? B8 B9 B10 B11 0.2(5) . . . . ? B12 B9 B10 B11 -37.2(4) . . . . ? C2 B6 B10 B5 99.5(4) . . . . ? C1 B6 B10 B5 38.0(3) . . . . ? B11 B6 B10 B5 138.4(4) . . . . ? C2 B6 B10 B9 62.4(4) . . . . ? C1 B6 B10 B9 0.8(5) . . . . ? B5 B6 B10 B9 -37.2(4) . . . . ? B11 B6 B10 B9 101.2(5) . . . . ? C2 B6 B10 B12 -1.5(5) . . . . ? C1 B6 B10 B12 -63.0(4) . . . . ? B5 B6 B10 B12 -101.1(5) . . . . ? B11 B6 B10 B12 37.3(4) . . . . ? C2 B6 B10 B11 -38.9(3) . . . . ? C1 B6 B10 B11 -100.4(3) . . . . ? B5 B6 B10 B11 -138.4(4) . . . . ? B5 C1 C11 C16 133.8(4) . . . . ? B4 C1 C11 C16 60.3(5) . . . . ? C2 C1 C11 C16 -84.1(4) . . . . ? B3 C1 C11 C16 -12.8(5) . . . . ? B6 C1 C11 C16 -154.2(3) . . . . ? B5 C1 C11 C12 -40.2(5) . . . . ? B4 C1 C11 C12 -113.7(4) . . . . ? C2 C1 C11 C12 101.9(4) . . . . ? B3 C1 C11 C12 173.3(3) . . . . ? B6 C1 C11 C12 31.8(4) . . . . ? C21 C2 B11 B7 109.0(4) . . . . ? C1 C2 B11 B7 -102.5(3) . . . . ? B6 C2 B11 B7 -140.7(3) . . . . ? B3 C2 B11 B7 -37.2(3) . . . . ? C21 C2 B11 B12 148.1(3) . . . . ? C1 C2 B11 B12 -63.4(4) . . . . ? B7 C2 B11 B12 39.1(3) . . . . ? B6 C2 B11 B12 -101.6(4) . . . . ? B3 C2 B11 B12 1.9(4) . . . . ? C21 C2 B11 B6 -110.3(4) . . . . ? C1 C2 B11 B6 38.2(3) . . . . ? B7 C2 B11 B6 140.7(3) . . . . ? B3 C2 B11 B6 103.5(4) . . . . ? C21 C2 B11 B10 -149.8(4) . . . . ? C1 C2 B11 B10 -1.3(5) . . . . ? B7 C2 B11 B10 101.2(4) . . . . ? B6 C2 B11 B10 -39.5(4) . . . . ? B3 C2 B11 B10 64.0(5) . . . . ? B12 B7 B11 C2 135.1(3) . . . . ? B3 B7 B11 C2 34.6(3) . . . . ? B8 B7 B11 C2 97.5(4) . . . . ? C2 B7 B11 B12 -135.1(3) . . . . ? B3 B7 B11 B12 -100.5(4) . . . . ? B8 B7 B11 B12 -37.6(4) . . . . ? C2 B7 B11 B6 -34.8(3) . . . . ? B12 B7 B11 B6 100.3(4) . . . . ? B3 B7 B11 B6 -0.2(4) . . . . ? B8 B7 B11 B6 62.7(4) . . . . ? C2 B7 B11 B10 -97.7(3) . . . . ? B12 B7 B11 B10 37.4(3) . . . . ? B3 B7 B11 B10 -63.1(4) . . . . ? B8 B7 B11 B10 -0.2(5) . . . . ? C1 B6 B11 C2 -36.7(3) . . . . ? B5 B6 B11 C2 -97.7(3) . . . . ? B10 B6 B11 C2 -134.7(4) . . . . ? C2 B6 B11 B7 34.7(3) . . . . ? C1 B6 B11 B7 -2.0(4) . . . . ? B5 B6 B11 B7 -63.0(4) . . . . ? B10 B6 B11 B7 -100.0(4) . . . . ? C2 B6 B11 B12 97.6(4) . . . . ? C1 B6 B11 B12 60.9(4) . . . . ? B5 B6 B11 B12 0.0(5) . . . . ? B10 B6 B11 B12 -37.0(4) . . . . ? C2 B6 B11 B10 134.7(4) . . . . ? C1 B6 B11 B10 98.0(4) . . . . ? B5 B6 B11 B10 37.0(4) . . . . ? B5 B10 B11 C2 1.9(6) . . . . ? B9 B10 B11 C2 -61.6(4) . . . . ? B12 B10 B11 C2 -99.0(4) . . . . ? B6 B10 B11 C2 39.3(3) . . . . ? B5 B10 B11 B7 63.5(5) . . . . ? B9 B10 B11 B7 0.0(5) . . . . ? B12 B10 B11 B7 -37.4(4) . . . . ? B6 B10 B11 B7 100.8(4) . . . . ? B5 B10 B11 B12 100.9(5) . . . . ? B9 B10 B11 B12 37.4(4) . . . . ? B6 B10 B11 B12 138.3(4) . . . . ? B5 B10 B11 B6 -37.4(4) . . . . ? B9 B10 B11 B6 -100.9(4) . . . . ? B12 B10 B11 B6 -138.3(4) . . . . ? C16 C11 C12 C13 -1.6(5) . . . . ? C1 C11 C12 C13 172.5(3) . . . . ? C2 B7 B12 B10 1.0(5) . . . . ? B11 B7 B12 B10 -37.9(4) . . . . ? B3 B7 B12 B10 63.2(5) . . . . ? B8 B7 B12 B10 100.4(5) . . . . ? C2 B7 B12 B9 -62.0(6) . . . . ? B11 B7 B12 B9 -100.9(5) . . . . ? B3 B7 B12 B9 0.2(6) . . . . ? B8 B7 B12 B9 37.4(5) . . . . ? C2 B7 B12 B11 38.9(3) . . . . ? B3 B7 B12 B11 101.1(4) . . . . ? B8 B7 B12 B11 138.3(4) . . . . ? C2 B7 B12 B8 -99.4(4) . . . . ? B11 B7 B12 B8 -138.3(4) . . . . ? B3 B7 B12 B8 -37.2(4) . . . . ? B5 B10 B12 B7 -63.4(5) . . . . ? B9 B10 B12 B7 -100.8(5) . . . . ? B6 B10 B12 B7 0.4(6) . . . . ? B11 B10 B12 B7 37.7(4) . . . . ? B5 B10 B12 B9 37.4(4) . . . . ? B6 B10 B12 B9 101.1(4) . . . . ? B11 B10 B12 B9 138.5(4) . . . . ? B5 B10 B12 B11 -101.1(4) . . . . ? B9 B10 B12 B11 -138.5(4) . . . . ? B6 B10 B12 B11 -37.4(4) . . . . ? B5 B10 B12 B8 0.2(5) . . . . ? B9 B10 B12 B8 -37.2(4) . . . . ? B6 B10 B12 B8 64.0(5) . . . . ? B11 B10 B12 B8 101.3(4) . . . . ? B5 B9 B12 B7 63.3(7) . . . . ? B10 B9 B12 B7 100.7(5) . . . . ? B4 B9 B12 B7 -0.3(7) . . . . ? B8 B9 B12 B7 -37.6(4) . . . . ? B5 B9 B12 B10 -37.4(4) . . . . ? B4 B9 B12 B10 -100.9(5) . . . . ? B8 B9 B12 B10 -138.3(4) . . . . ? B5 B9 B12 B11 -0.1(7) . . . . ? B10 B9 B12 B11 37.3(4) . . . . ? B4 B9 B12 B11 -63.6(7) . . . . ? B8 B9 B12 B11 -101.0(4) . . . . ? B5 B9 B12 B8 100.9(5) . . . . ? B10 B9 B12 B8 138.3(4) . . . . ? B4 B9 B12 B8 37.3(5) . . . . ? C2 B11 B12 B7 -38.7(3) . . . . ? B6 B11 B12 B7 -100.7(4) . . . . ? B10 B11 B12 B7 -137.7(4) . . . . ? C2 B11 B12 B10 99.0(4) . . . . ? B7 B11 B12 B10 137.7(4) . . . . ? B6 B11 B12 B10 37.1(4) . . . . ? C2 B11 B12 B9 62.0(5) . . . . ? B7 B11 B12 B9 100.8(5) . . . . ? B6 B11 B12 B9 0.1(6) . . . . ? B10 B11 B12 B9 -37.0(4) . . . . ? C2 B11 B12 B8 -1.3(5) . . . . ? B7 B11 B12 B8 37.4(4) . . . . ? B6 B11 B12 B8 -63.3(5) . . . . ? B10 B11 B12 B8 -100.3(5) . . . . ? B3 B8 B12 B7 37.6(4) . . . . ? B4 B8 B12 B7 100.9(4) . . . . ? B9 B8 B12 B7 138.1(4) . . . . ? B3 B8 B12 B10 -63.4(5) . . . . ? B4 B8 B12 B10 -0.2(5) . . . . ? B9 B8 B12 B10 37.0(4) . . . . ? B7 B8 B12 B10 -101.0(4) . . . . ? B3 B8 B12 B9 -100.5(5) . . . . ? B4 B8 B12 B9 -37.2(4) . . . . ? B7 B8 B12 B9 -138.1(4) . . . . ? B3 B8 B12 B11 0.3(6) . . . . ? B4 B8 B12 B11 63.6(5) . . . . ? B9 B8 B12 B11 100.8(4) . . . . ? B7 B8 B12 B11 -37.3(3) . . . . ? C11 C12 C13 C14 0.0(6) . . . . ? C12 C13 C14 C15 1.8(5) . . . . ? C12 C13 C14 C17 -174.0(3) . . . . ? C13 C14 C15 C16 -2.1(5) . . . . ? C17 C14 C15 C16 173.7(3) . . . . ? C14 C15 C16 C11 0.5(5) . . . . ? C12 C11 C16 C15 1.4(5) . . . . ? C1 C11 C16 C15 -172.6(3) . . . . ? C15 C14 C17 F12 28.5(5) . . . . ? C13 C14 C17 F12 -155.8(4) . . . . ? C15 C14 C17 F11 -93.1(4) . . . . ? C13 C14 C17 F11 82.7(4) . . . . ? C15 C14 C17 F13 149.5(3) . . . . ? C13 C14 C17 F13 -34.7(5) . . . . ? C1 C2 C21 C22 109.5(4) . . . . ? B7 C2 C21 C22 -30.8(5) . . . . ? B11 C2 C21 C22 -104.8(4) . . . . ? B6 C2 C21 C22 -179.4(3) . . . . ? B3 C2 C21 C22 40.6(4) . . . . ? C1 C2 C21 C26 -74.0(4) . . . . ? B7 C2 C21 C26 145.6(4) . . . . ? B11 C2 C21 C26 71.6(4) . . . . ? B6 C2 C21 C26 -3.0(5) . . . . ? B3 C2 C21 C26 -143.0(3) . . . . ? C26 C21 C22 C23 -1.1(5) . . . . ? C2 C21 C22 C23 175.4(3) . . . . ? C21 C22 C23 C24 0.9(5) . . . . ? C22 C23 C24 C25 0.0(6) . . . . ? C22 C23 C24 C27 179.5(4) . . . . ? C23 C24 C25 C26 -0.6(6) . . . . ? C27 C24 C25 C26 179.9(4) . . . . ? C24 C25 C26 C21 0.4(6) . . . . ? C22 C21 C26 C25 0.5(5) . . . . ? C2 C21 C26 C25 -176.0(3) . . . . ? C23 C24 C27 F26 -5.0(14) . . . . ? C25 C24 C27 F26 174.5(12) . . . . ? C23 C24 C27 F25 179.5(10) . . . . ? C25 C24 C27 F25 -1.0(12) . . . . ? C23 C24 C27 F21 39.2(8) . . . . ? C25 C24 C27 F21 -141.3(6) . . . . ? C23 C24 C27 F23 -154.1(5) . . . . ? C25 C24 C27 F23 25.4(7) . . . . ? C23 C24 C27 F22 -57.4(5) . . . . ? C25 C24 C27 F22 122.0(5) . . . . ? C23 C24 C27 F24 115.1(5) . . . . ? C25 C24 C27 F24 -65.4(6) . . . . ? F25 C27 F21 F26 92.3(10) . . . . ? F23 C27 F21 F26 78.5(12) . . . . ? C24 C27 F21 F26 -120.9(10) . . . . ? F22 C27 F21 F26 -11.9(8) . . . . ? F24 C27 F21 F26 140.1(9) . . . . ? F26 C27 F21 F24 -140.1(9) . . . . ? F25 C27 F21 F24 -47.8(8) . . . . ? F23 C27 F21 F24 -61.5(10) . . . . ? C24 C27 F21 F24 99.0(6) . . . . ? F22 C27 F21 F24 -152.0(4) . . . . ? F25 C27 F22 F26 -101.5(9) . . . . ? F21 C27 F22 F26 10.3(7) . . . . ? F23 C27 F22 F26 -128.7(8) . . . . ? C24 C27 F22 F26 122.1(8) . . . . ? F24 C27 F22 F26 -44.5(10) . . . . ? F26 C27 F23 F25 74.0(16) . . . . ? F21 C27 F23 F25 26.5(17) . . . . ? C24 C27 F23 F25 -134.4(14) . . . . ? F22 C27 F23 F25 116.6(14) . . . . ? F24 C27 F23 F25 -30.5(13) . . . . ? F26 C27 F24 F25 -102.0(9) . . . . ? F21 C27 F24 F25 -128.0(7) . . . . ? F23 C27 F24 F25 16.8(6) . . . . ? C24 C27 F24 F25 124.5(7) . . . . ? F22 C27 F24 F25 -68.7(10) . . . . ? F26 C27 F24 F21 25.9(7) . . . . ? F25 C27 F24 F21 128.0(7) . . . . ? F23 C27 F24 F21 144.7(6) . . . . ? C24 C27 F24 F21 -107.6(5) . . . . ? F22 C27 F24 F21 59.3(10) . . . . ? F26 F21 F24 F25 4.6(9) . . . . ? C27 F21 F24 F25 33.7(5) . . . . ? F26 F21 F24 C27 -29.1(7) . . . . ? C27 F23 F25 F24 76(2) . . . . ? C27 F23 F25 F26 -33.4(6) . . . . ? F26 C27 F25 F23 -118.1(15) . . . . ? F21 C27 F25 F23 -161.7(12) . . . . ? C24 C27 F25 F23 58.0(17) . . . . ? F22 C27 F25 F23 -66.8(13) . . . . ? F24 C27 F25 F23 144.7(14) . . . . ? F26 C27 F25 F24 97.2(11) . . . . ? F21 C27 F25 F24 53.6(7) . . . . ? F23 C27 F25 F24 -144.7(14) . . . . ? C24 C27 F25 F24 -86.6(9) . . . . ? F22 C27 F25 F24 148.5(5) . . . . ? F21 C27 F25 F26 -43.7(9) . . . . ? F23 C27 F25 F26 118.1(15) . . . . ? C24 C27 F25 F26 176.1(15) . . . . ? F22 C27 F25 F26 51.3(11) . . . . ? F24 C27 F25 F26 -97.2(11) . . . . ? C27 F24 F25 F23 -84(2) . . . . ? F21 F24 F25 F23 -121(2) . . . . ? F21 F24 F25 C27 -37.6(5) . . . . ? C27 F24 F25 F26 35.1(4) . . . . ? F21 F24 F25 F26 -2.4(5) . . . . ? F24 F21 F26 C27 33.3(7) . . . . ? C27 F21 F26 F22 81(4) . . . . ? F24 F21 F26 F22 114(4) . . . . ? C27 F21 F26 F25 -37.0(5) . . . . ? F24 F21 F26 F25 -3.7(7) . . . . ? F25 C27 F26 F21 -102.8(11) . . . . ? F23 C27 F26 F21 -132.9(9) . . . . ? C24 C27 F26 F21 81.0(12) . . . . ? F22 C27 F26 F21 164.2(10) . . . . ? F24 C27 F26 F21 -39.1(9) . . . . ? F25 C27 F26 F22 93.0(9) . . . . ? F21 C27 F26 F22 -164.2(10) . . . . ? F23 C27 F26 F22 62.9(9) . . . . ? C24 C27 F26 F22 -83.2(10) . . . . ? F24 C27 F26 F22 156.7(5) . . . . ? F21 C27 F26 F25 102.8(11) . . . . ? F23 C27 F26 F25 -30.1(7) . . . . ? C24 C27 F26 F25 -176.2(15) . . . . ? F22 C27 F26 F25 -93.0(9) . . . . ? F24 C27 F26 F25 63.7(9) . . . . ? C27 F22 F26 F21 -81(4) . . . . ? C27 F22 F26 F25 37.6(5) . . . . ? F23 F25 F26 F21 151.3(15) . . . . ? C27 F25 F26 F21 79.8(11) . . . . ? F24 F25 F26 F21 4.6(9) . . . . ? F23 F25 F26 C27 71.5(15) . . . . ? F24 F25 F26 C27 -75.3(11) . . . . ? F23 F25 F26 F22 -14.6(15) . . . . ? C27 F25 F26 F22 -86.1(12) . . . . ? F24 F25 F26 F22 -161.4(6) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.204 _refine_diff_density_min -0.205 _refine_diff_density_rms 0.040 # Attachment '- 4.cif' data_2856m _database_code_depnum_ccdc_archive 'CCDC 805460' #TrackingRef '- 4.cif' _audit_update_record ; 2009-09-29 # Formatted by publCIF ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C15 H18 B10 F4' _chemical_formula_sum 'C15 H18 B10 F4' _chemical_formula_weight 382.39 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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 20.395(4) _cell_length_b 10.841(2) _cell_length_c 18.920(4) _cell_angle_alpha 90.00 _cell_angle_beta 116.36(3) _cell_angle_gamma 90.00 _cell_volume 3748.3(13) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 7067 _cell_measurement_theta_min 2.23 _cell_measurement_theta_max 24.52 _exptl_crystal_description BLOCK _exptl_crystal_colour colourless _exptl_crystal_size_max 0.54 _exptl_crystal_size_mid 0.38 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.355 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1552 _exptl_absorpt_coefficient_mu 0.097 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9054 _exptl_absorpt_correction_T_max 0.9808 _exptl_absorpt_process_details 'SADABS (Bruker,2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 41788 _diffrn_reflns_av_R_equivalents 0.0552 _diffrn_reflns_av_sigmaI/netI 0.0470 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.15 _diffrn_reflns_theta_max 26.00 _reflns_number_total 7318 _reflns_number_gt 5417 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+1.7929P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7318 _refine_ls_number_parameters 525 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0744 _refine_ls_R_factor_gt 0.0475 _refine_ls_wR_factor_ref 0.1138 _refine_ls_wR_factor_gt 0.1030 _refine_ls_goodness_of_fit_ref 1.017 _refine_ls_restrained_S_all 1.017 _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 C1A C 0.92769(10) 0.89726(18) 0.34337(11) 0.0181(4) Uani 1 1 d . . . C2A C 0.85754(10) 0.84913(19) 0.25352(11) 0.0197(4) Uani 1 1 d . . . B3A B 0.83662(12) 0.9374(2) 0.31716(14) 0.0216(5) Uani 1 1 d . . . H3A H 0.8050 0.9005 0.3481 0.026 Uiso 1 1 calc R . . B4A B 0.90978(12) 1.0446(2) 0.36288(14) 0.0217(5) Uani 1 1 d . . . H4A H 0.9260 1.0800 0.4240 0.026 Uiso 1 1 calc R . . B5A B 0.97529(13) 1.0152(2) 0.32735(14) 0.0212(5) Uani 1 1 d . . . H5A H 1.0351 1.0319 0.3649 0.025 Uiso 1 1 calc R . . B6A B 0.94233(12) 0.8874(2) 0.25996(13) 0.0203(5) Uani 1 1 d . . . H6A H 0.9800 0.8178 0.2536 0.024 Uiso 1 1 calc R . . B7A B 0.79476(13) 0.9653(2) 0.21396(14) 0.0248(5) Uani 1 1 d . . . H7A H 0.7349 0.9488 0.1766 0.030 Uiso 1 1 calc R . . B8A B 0.82677(13) 1.0905(2) 0.28149(15) 0.0261(5) Uani 1 1 d . . . H8A H 0.7883 1.1571 0.2889 0.031 Uiso 1 1 calc R . . B9A B 0.91249(13) 1.1387(2) 0.28678(14) 0.0246(5) Uani 1 1 d . . . H9A H 0.9305 1.2374 0.2972 0.030 Uiso 1 1 calc R . . B10A B 0.93346(13) 1.0404(2) 0.22346(14) 0.0234(5) Uani 1 1 d . . . H10A H 0.9658 1.0736 0.1924 0.028 Uiso 1 1 calc R . . B11A B 0.86030(13) 0.9343(2) 0.17855(14) 0.0235(5) Uani 1 1 d . . . H11A H 0.8441 0.8971 0.1178 0.028 Uiso 1 1 calc R . . B12A B 0.84163(13) 1.0890(2) 0.19488(15) 0.0272(6) Uani 1 1 d . . . H12A H 0.8131 1.1550 0.1450 0.033 Uiso 1 1 calc R . . C11A C 0.96807(10) 0.80565(17) 0.40823(11) 0.0179(4) Uani 1 1 d . . . C12A C 0.94225(11) 0.75750(19) 0.45959(12) 0.0221(4) Uani 1 1 d . . . F12A F 0.87577(6) 0.78648(13) 0.45238(8) 0.0370(3) Uani 1 1 d . . . C13A C 0.98291(11) 0.67853(19) 0.52087(12) 0.0244(5) Uani 1 1 d . . . F13A F 0.95146(7) 0.63622(12) 0.56560(7) 0.0375(3) Uani 1 1 d . . . C14A C 1.05289(11) 0.64237(18) 0.53771(12) 0.0231(5) Uani 1 1 d . . . C15A C 1.07941(10) 0.69054(18) 0.48797(12) 0.0217(4) Uani 1 1 d . . . F15A F 1.14843(6) 0.66320(12) 0.50079(7) 0.0328(3) Uani 1 1 d . . . C16A C 1.03963(11) 0.76783(18) 0.42588(11) 0.0194(4) Uani 1 1 d . . . F16A F 1.07440(6) 0.80820(11) 0.38445(7) 0.0251(3) Uani 1 1 d . . . C17A C 1.09879(13) 0.5613(2) 0.60607(13) 0.0319(5) Uani 1 1 d . . . H17C H 1.1329 0.6123 0.6497 0.048 Uiso 1 1 calc R . . H17A H 1.1264 0.5032 0.5899 0.048 Uiso 1 1 calc R . . H17B H 1.0671 0.5154 0.6233 0.048 Uiso 1 1 calc R . . C21A C 0.83274(10) 0.71654(19) 0.23934(11) 0.0206(4) Uani 1 1 d . . . C22A C 0.86313(11) 0.6347(2) 0.20540(12) 0.0251(5) Uani 1 1 d . . . H22A H 0.9030 0.6603 0.1958 0.030 Uiso 1 1 calc R . . C23A C 0.83557(12) 0.5158(2) 0.18547(13) 0.0292(5) Uani 1 1 d . . . H23A H 0.8570 0.4605 0.1628 0.035 Uiso 1 1 calc R . . C24A C 0.77729(12) 0.4776(2) 0.19841(12) 0.0292(5) Uani 1 1 d . . . H24A H 0.7586 0.3963 0.1848 0.035 Uiso 1 1 calc R . . C25A C 0.74638(12) 0.5588(2) 0.23141(13) 0.0297(5) Uani 1 1 d . . . H25A H 0.7059 0.5331 0.2399 0.036 Uiso 1 1 calc R . . C26A C 0.77380(11) 0.6775(2) 0.25230(12) 0.0261(5) Uani 1 1 d . . . H26A H 0.7524 0.7322 0.2754 0.031 Uiso 1 1 calc R . . C1B C 0.57515(10) 0.91622(17) 0.41885(11) 0.0163(4) Uani 1 1 d . . . C2B C 0.64515(10) 0.87080(18) 0.39587(11) 0.0170(4) Uani 1 1 d . . . B3B B 0.66652(12) 0.9427(2) 0.48558(13) 0.0182(5) Uani 1 1 d . . . H3B H 0.6948 0.8945 0.5438 0.022 Uiso 1 1 calc R . . B4B B 0.59704(12) 1.0552(2) 0.46695(14) 0.0197(5) Uani 1 1 d . . . H4B H 0.5799 1.0826 0.5133 0.024 Uiso 1 1 calc R . . B5B B 0.53339(13) 1.0453(2) 0.36531(14) 0.0204(5) Uani 1 1 d . . . H5B H 0.4740 1.0667 0.3445 0.024 Uiso 1 1 calc R . . B6B B 0.56414(12) 0.9248(2) 0.32211(13) 0.0186(5) Uani 1 1 d . . . H6B H 0.5252 0.8646 0.2734 0.022 Uiso 1 1 calc R . . B7B B 0.71268(12) 0.9804(2) 0.42792(14) 0.0204(5) Uani 1 1 d . . . H7B H 0.7721 0.9587 0.4488 0.024 Uiso 1 1 calc R . . B8B B 0.68329(13) 1.0992(2) 0.47203(15) 0.0224(5) Uani 1 1 d . . . H8B H 0.7230 1.1567 0.5219 0.027 Uiso 1 1 calc R . . B9B B 0.60099(13) 1.1623(2) 0.39683(14) 0.0229(5) Uani 1 1 d . . . H9B H 0.5864 1.2619 0.3968 0.027 Uiso 1 1 calc R . . B10B B 0.57985(13) 1.0807(2) 0.30742(14) 0.0218(5) Uani 1 1 d . . . H10B H 0.5509 1.1259 0.2483 0.026 Uiso 1 1 calc R . . B11B B 0.64942(12) 0.9686(2) 0.32677(14) 0.0205(5) Uani 1 1 d . . . H11B H 0.6667 0.9392 0.2808 0.025 Uiso 1 1 calc R . . C11B C 0.52995(10) 0.82050(17) 0.43586(11) 0.0165(4) Uani 1 1 d . . . B12B B 0.67258(13) 1.1157(2) 0.37338(14) 0.0233(5) Uani 1 1 d . . . H12B H 0.7052 1.1845 0.3580 0.028 Uiso 1 1 calc R . . C12B C 0.45921(11) 0.78856(18) 0.37947(11) 0.0186(4) Uani 1 1 d . . . F12B F 0.42803(6) 0.84229(10) 0.30779(6) 0.0238(3) Uani 1 1 d . . . C13B C 0.41619(10) 0.70497(19) 0.39445(12) 0.0206(4) Uani 1 1 d . . . F13B F 0.34867(6) 0.68251(11) 0.33625(7) 0.0299(3) Uani 1 1 d . . . C14B C 0.43794(11) 0.64612(18) 0.46599(12) 0.0209(4) Uani 1 1 d . . . C15B C 0.50697(11) 0.67853(18) 0.52221(12) 0.0210(4) Uani 1 1 d . . . F15B F 0.53347(6) 0.62767(11) 0.59504(7) 0.0287(3) Uani 1 1 d . . . C16B C 0.55110(10) 0.76201(18) 0.50862(11) 0.0198(4) Uani 1 1 d . . . F16B F 0.61582(6) 0.78572(12) 0.57036(7) 0.0300(3) Uani 1 1 d . . . C17B C 0.38872(12) 0.55893(19) 0.48041(13) 0.0256(5) Uani 1 1 d . . . H17E H 0.4152 0.5216 0.5327 0.038 Uiso 1 1 calc R . . H17F H 0.3726 0.4941 0.4401 0.038 Uiso 1 1 calc R . . H17D H 0.3460 0.6037 0.4779 0.038 Uiso 1 1 calc R . . C21B C 0.66301(10) 0.73570(17) 0.39854(11) 0.0168(4) Uani 1 1 d . . . C22B C 0.61721(11) 0.65477(19) 0.34056(12) 0.0226(5) Uani 1 1 d . . . H22B H 0.5731 0.6844 0.2990 0.027 Uiso 1 1 calc R . . C23B C 0.63554(11) 0.53090(19) 0.34307(12) 0.0251(5) Uani 1 1 d . . . H23B H 0.6032 0.4759 0.3041 0.030 Uiso 1 1 calc R . . C24B C 0.70042(11) 0.48715(19) 0.40173(12) 0.0230(5) Uani 1 1 d . . . H24B H 0.7134 0.4028 0.4028 0.028 Uiso 1 1 calc R . . C25B C 0.74620(11) 0.56763(19) 0.45889(12) 0.0249(5) Uani 1 1 d . . . H25B H 0.7910 0.5382 0.4994 0.030 Uiso 1 1 calc R . . C26B C 0.72768(11) 0.69046(19) 0.45796(12) 0.0229(5) Uani 1 1 d . . . H26B H 0.7594 0.7443 0.4983 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 C1A 0.0180(10) 0.0201(10) 0.0161(10) 0.0006(8) 0.0074(8) 0.0022(8) C2A 0.0178(10) 0.0268(11) 0.0143(10) 0.0025(8) 0.0068(8) 0.0040(8) B3A 0.0186(12) 0.0275(13) 0.0201(12) 0.0011(10) 0.0100(10) 0.0065(10) B4A 0.0224(12) 0.0204(12) 0.0238(13) -0.0001(10) 0.0117(10) 0.0049(9) B5A 0.0239(12) 0.0202(12) 0.0233(13) 0.0028(10) 0.0139(10) 0.0014(10) B6A 0.0186(11) 0.0261(13) 0.0184(12) 0.0028(10) 0.0104(10) 0.0017(9) B7A 0.0206(12) 0.0295(13) 0.0229(13) 0.0058(10) 0.0084(10) 0.0089(10) B8A 0.0256(13) 0.0261(13) 0.0280(14) 0.0069(11) 0.0132(11) 0.0107(10) B9A 0.0296(13) 0.0223(12) 0.0253(13) 0.0059(10) 0.0151(11) 0.0042(10) B10A 0.0265(13) 0.0245(13) 0.0222(13) 0.0060(10) 0.0137(11) 0.0045(10) B11A 0.0240(12) 0.0293(13) 0.0170(12) 0.0076(10) 0.0089(10) 0.0049(10) B12A 0.0281(13) 0.0281(14) 0.0249(13) 0.0088(11) 0.0113(11) 0.0078(11) C11A 0.0191(10) 0.0175(10) 0.0156(10) 0.0005(8) 0.0064(8) 0.0015(8) C12A 0.0180(10) 0.0269(11) 0.0210(11) 0.0019(9) 0.0082(9) 0.0018(9) F12A 0.0248(7) 0.0558(9) 0.0369(8) 0.0218(7) 0.0195(6) 0.0116(6) C13A 0.0301(12) 0.0245(11) 0.0201(11) 0.0037(9) 0.0124(10) -0.0034(9) F13A 0.0381(8) 0.0470(8) 0.0314(7) 0.0184(6) 0.0190(6) 0.0029(6) C14A 0.0284(11) 0.0182(10) 0.0170(10) 0.0005(8) 0.0050(9) 0.0024(9) C15A 0.0177(10) 0.0203(10) 0.0231(11) -0.0034(9) 0.0053(9) 0.0044(8) F15A 0.0244(7) 0.0376(8) 0.0332(7) 0.0066(6) 0.0100(6) 0.0149(5) C16A 0.0211(10) 0.0198(10) 0.0181(10) -0.0016(8) 0.0093(9) 0.0001(8) F16A 0.0219(6) 0.0303(7) 0.0268(7) 0.0053(5) 0.0142(5) 0.0062(5) C17A 0.0404(13) 0.0247(12) 0.0242(12) 0.0052(9) 0.0084(11) 0.0085(10) C21A 0.0178(10) 0.0263(11) 0.0136(10) 0.0039(8) 0.0035(8) 0.0023(8) C22A 0.0201(10) 0.0315(12) 0.0239(11) -0.0011(9) 0.0098(9) -0.0004(9) C23A 0.0298(12) 0.0305(12) 0.0268(12) -0.0048(10) 0.0119(10) -0.0002(10) C24A 0.0307(12) 0.0282(12) 0.0229(12) 0.0009(9) 0.0066(10) -0.0053(10) C25A 0.0264(12) 0.0369(13) 0.0257(12) 0.0049(10) 0.0115(10) -0.0039(10) C26A 0.0253(11) 0.0311(12) 0.0229(11) 0.0023(9) 0.0116(9) 0.0007(9) C1B 0.0164(9) 0.0176(10) 0.0159(10) -0.0006(8) 0.0082(8) 0.0032(8) C2B 0.0154(9) 0.0195(10) 0.0171(10) -0.0028(8) 0.0081(8) 0.0003(8) B3B 0.0189(11) 0.0180(11) 0.0190(12) -0.0046(9) 0.0095(10) -0.0016(9) B4B 0.0210(12) 0.0160(11) 0.0236(12) -0.0039(9) 0.0113(10) 0.0003(9) B5B 0.0241(12) 0.0163(11) 0.0238(13) 0.0025(9) 0.0134(10) 0.0045(9) B6B 0.0186(11) 0.0200(12) 0.0188(12) 0.0025(9) 0.0097(10) 0.0045(9) B7B 0.0192(11) 0.0216(12) 0.0237(12) -0.0024(10) 0.0125(10) -0.0029(9) B8B 0.0235(12) 0.0170(12) 0.0290(13) -0.0035(10) 0.0138(11) -0.0023(9) B9B 0.0277(13) 0.0166(12) 0.0294(13) 0.0017(10) 0.0172(11) 0.0010(9) B10B 0.0244(12) 0.0206(12) 0.0249(13) 0.0040(10) 0.0149(11) 0.0033(10) B11B 0.0199(12) 0.0224(12) 0.0221(13) 0.0011(10) 0.0118(10) 0.0009(9) C11B 0.0173(10) 0.0144(9) 0.0204(10) -0.0019(8) 0.0108(8) 0.0029(8) B12B 0.0249(12) 0.0193(12) 0.0301(14) 0.0001(10) 0.0160(11) 0.0017(10) C12B 0.0214(10) 0.0200(10) 0.0156(10) -0.0007(8) 0.0095(9) 0.0030(8) F12B 0.0210(6) 0.0282(7) 0.0193(6) 0.0038(5) 0.0063(5) -0.0021(5) C13B 0.0174(10) 0.0235(11) 0.0220(11) -0.0072(9) 0.0096(9) -0.0033(8) F13B 0.0214(6) 0.0378(7) 0.0265(7) -0.0037(5) 0.0071(5) -0.0104(5) C14B 0.0262(11) 0.0158(10) 0.0273(11) -0.0019(9) 0.0179(10) 0.0016(8) C15B 0.0271(11) 0.0199(11) 0.0202(11) 0.0057(8) 0.0143(9) 0.0056(8) F15B 0.0305(7) 0.0312(7) 0.0264(7) 0.0110(5) 0.0145(6) 0.0028(5) C16B 0.0167(10) 0.0225(11) 0.0185(11) -0.0008(8) 0.0063(9) 0.0023(8) F16B 0.0206(6) 0.0426(8) 0.0205(6) 0.0079(6) 0.0035(5) -0.0052(5) C17B 0.0322(12) 0.0208(11) 0.0302(12) -0.0010(9) 0.0197(10) -0.0031(9) C21B 0.0168(10) 0.0178(10) 0.0179(10) -0.0022(8) 0.0095(8) 0.0005(8) C22B 0.0188(10) 0.0237(11) 0.0189(11) -0.0014(9) 0.0027(9) 0.0015(8) C23B 0.0240(11) 0.0223(11) 0.0240(11) -0.0056(9) 0.0062(9) -0.0011(9) C24B 0.0285(11) 0.0176(10) 0.0249(11) -0.0012(9) 0.0136(10) 0.0037(9) C25B 0.0236(11) 0.0236(11) 0.0211(11) -0.0011(9) 0.0042(9) 0.0072(9) C26B 0.0204(10) 0.0228(11) 0.0196(11) -0.0049(9) 0.0034(9) 0.0015(8) _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 C1A C11A 1.508(3) . ? C1A B5A 1.712(3) . ? C1A B4A 1.715(3) . ? C1A B6A 1.735(3) . ? C1A C2A 1.746(3) . ? C1A B3A 1.751(3) . ? C2A C21A 1.508(3) . ? C2A B7A 1.713(3) . ? C2A B11A 1.714(3) . ? C2A B6A 1.729(3) . ? C2A B3A 1.733(3) . ? B3A B8A 1.770(3) . ? B3A B7A 1.775(3) . ? B3A B4A 1.783(3) . ? B3A H3A 1.1200 . ? B4A B5A 1.771(3) . ? B4A B8A 1.780(3) . ? B4A B9A 1.785(3) . ? B4A H4A 1.1200 . ? B5A B9A 1.774(3) . ? B5A B10A 1.782(3) . ? B5A B6A 1.799(3) . ? B5A H5A 1.1200 . ? B6A B11A 1.772(3) . ? B6A B10A 1.774(3) . ? B6A H6A 1.1200 . ? B7A B11A 1.773(3) . ? B7A B12A 1.775(4) . ? B7A B8A 1.778(4) . ? B7A H7A 1.1200 . ? B8A B9A 1.784(3) . ? B8A B12A 1.794(4) . ? B8A H8A 1.1200 . ? B9A B12A 1.781(4) . ? B9A B10A 1.791(3) . ? B9A H9A 1.1200 . ? B10A B11A 1.773(3) . ? B10A B12A 1.783(3) . ? B10A H10A 1.1200 . ? B11A B12A 1.777(4) . ? B11A H11A 1.1200 . ? B12A H12A 1.1200 . ? C11A C12A 1.396(3) . ? C11A C16A 1.406(3) . ? C12A F12A 1.338(2) . ? C12A C13A 1.382(3) . ? C13A F13A 1.349(2) . ? C13A C14A 1.374(3) . ? C14A C15A 1.379(3) . ? C14A C17A 1.499(3) . ? C15A F15A 1.351(2) . ? C15A C16A 1.376(3) . ? C16A F16A 1.343(2) . ? C17A H17C 0.9800 . ? C17A H17A 0.9800 . ? C17A H17B 0.9800 . ? C21A C22A 1.392(3) . ? C21A C26A 1.395(3) . ? C22A C23A 1.389(3) . ? C22A H22A 0.9500 . ? C23A C24A 1.379(3) . ? C23A H23A 0.9500 . ? C24A C25A 1.382(3) . ? C24A H24A 0.9500 . ? C25A C26A 1.389(3) . ? C25A H25A 0.9500 . ? C26A H26A 0.9500 . ? C1B C11B 1.514(3) . ? C1B B4B 1.714(3) . ? C1B B5B 1.716(3) . ? C1B C2B 1.738(3) . ? C1B B6B 1.745(3) . ? C1B B3B 1.749(3) . ? C2B C21B 1.505(3) . ? C2B B7B 1.713(3) . ? C2B B11B 1.716(3) . ? C2B B6B 1.724(3) . ? C2B B3B 1.738(3) . ? B3B B8B 1.772(3) . ? B3B B7B 1.776(3) . ? B3B B4B 1.782(3) . ? B3B H3B 1.1200 . ? B4B B5B 1.783(3) . ? B4B B8B 1.784(3) . ? B4B B9B 1.791(3) . ? B4B H4B 1.1200 . ? B5B B9B 1.770(3) . ? B5B B10B 1.779(3) . ? B5B B6B 1.796(3) . ? B5B H5B 1.1200 . ? B6B B10B 1.766(3) . ? B6B B11B 1.767(3) . ? B6B H6B 1.1200 . ? B7B B12B 1.770(3) . ? B7B B11B 1.775(3) . ? B7B B8B 1.777(3) . ? B7B H7B 1.1200 . ? B8B B9B 1.786(3) . ? B8B B12B 1.789(3) . ? B8B H8B 1.1200 . ? B9B B12B 1.777(3) . ? B9B B10B 1.784(3) . ? B9B H9B 1.1200 . ? B10B B11B 1.779(3) . ? B10B B12B 1.784(3) . ? B10B H10B 1.1200 . ? B11B B12B 1.781(3) . ? B11B H11B 1.1200 . ? C11B C16B 1.399(3) . ? C11B C12B 1.405(3) . ? B12B H12B 1.1200 . ? C12B F12B 1.348(2) . ? C12B C13B 1.376(3) . ? C13B F13B 1.350(2) . ? C13B C14B 1.379(3) . ? C14B C15B 1.381(3) . ? C14B C17B 1.490(3) . ? C15B F15B 1.354(2) . ? C15B C16B 1.379(3) . ? C16B F16B 1.343(2) . ? C17B H17E 0.9800 . ? C17B H17F 0.9800 . ? C17B H17D 0.9800 . ? C21B C26B 1.388(3) . ? C21B C22B 1.391(3) . ? C22B C23B 1.389(3) . ? C22B H22B 0.9500 . ? C23B C24B 1.380(3) . ? C23B H23B 0.9500 . ? C24B C25B 1.381(3) . ? C24B H24B 0.9500 . ? C25B C26B 1.382(3) . ? C25B H25B 0.9500 . ? C26B H26B 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C11A C1A B5A 119.23(16) . . ? C11A C1A B4A 122.01(16) . . ? B5A C1A B4A 62.24(13) . . ? C11A C1A B6A 116.57(16) . . ? B5A C1A B6A 62.91(13) . . ? B4A C1A B6A 113.09(16) . . ? C11A C1A C2A 120.73(16) . . ? B5A C1A C2A 109.55(15) . . ? B4A C1A C2A 109.09(14) . . ? B6A C1A C2A 59.57(12) . . ? C11A C1A B3A 121.44(16) . . ? B5A C1A B3A 112.21(15) . . ? B4A C1A B3A 61.92(13) . . ? B6A C1A B3A 110.30(15) . . ? C2A C1A B3A 59.40(12) . . ? C21A C2A B7A 119.77(16) . . ? C21A C2A B11A 119.86(16) . . ? B7A C2A B11A 62.31(13) . . ? C21A C2A B6A 119.16(16) . . ? B7A C2A B6A 112.61(16) . . ? B11A C2A B6A 61.95(13) . . ? C21A C2A B3A 118.90(16) . . ? B7A C2A B3A 62.02(13) . . ? B11A C2A B3A 112.73(16) . . ? B6A C2A B3A 111.44(16) . . ? C21A C2A C1A 121.55(15) . . ? B7A C2A C1A 109.64(15) . . ? B11A C2A C1A 109.33(15) . . ? B6A C2A C1A 59.89(12) . . ? B3A C2A C1A 60.44(12) . . ? C2A B3A C1A 60.16(12) . . ? C2A B3A B8A 105.92(16) . . ? C1A B3A B8A 105.51(16) . . ? C2A B3A B7A 58.44(12) . . ? C1A B3A B7A 106.59(16) . . ? B8A B3A B7A 60.20(14) . . ? C2A B3A B4A 106.60(16) . . ? C1A B3A B4A 58.03(12) . . ? B8A B3A B4A 60.15(14) . . ? B7A B3A B4A 108.22(17) . . ? C2A B3A H3A 122.9 . . ? C1A B3A H3A 123.2 . . ? B8A B3A H3A 122.7 . . ? B7A B3A H3A 121.9 . . ? B4A B3A H3A 122.1 . . ? C1A B4A B5A 58.81(12) . . ? C1A B4A B8A 106.62(16) . . ? B5A B4A B8A 108.06(17) . . ? C1A B4A B3A 60.05(12) . . ? B5A B4A B3A 107.97(16) . . ? B8A B4A B3A 59.55(13) . . ? C1A B4A B9A 105.83(16) . . ? B5A B4A B9A 59.86(13) . . ? B8A B4A B9A 60.05(14) . . ? B3A B4A B9A 107.46(17) . . ? C1A B4A H4A 123.2 . . ? B5A B4A H4A 121.7 . . ? B8A B4A H4A 122.0 . . ? B3A B4A H4A 121.6 . . ? B9A B4A H4A 122.4 . . ? C1A B5A B4A 58.96(12) . . ? C1A B5A B9A 106.43(16) . . ? B4A B5A B9A 60.47(13) . . ? C1A B5A B10A 106.16(16) . . ? B4A B5A B10A 108.58(17) . . ? B9A B5A B10A 60.48(13) . . ? C1A B5A B6A 59.17(12) . . ? B4A B5A B6A 107.46(16) . . ? B9A B5A B6A 107.67(17) . . ? B10A B5A B6A 59.40(13) . . ? C1A B5A H5A 123.5 . . ? B4A B5A H5A 121.5 . . ? B9A B5A H5A 121.7 . . ? B10A B5A H5A 121.9 . . ? B6A B5A H5A 122.2 . . ? C2A B6A C1A 60.54(12) . . ? C2A B6A B11A 58.61(12) . . ? C1A B6A B11A 107.20(15) . . ? C2A B6A B10A 105.72(16) . . ? C1A B6A B10A 105.52(16) . . ? B11A B6A B10A 60.00(13) . . ? C2A B6A B5A 106.39(16) . . ? C1A B6A B5A 57.92(12) . . ? B11A B6A B5A 107.86(17) . . ? B10A B6A B5A 59.84(13) . . ? C2A B6A H6A 122.8 . . ? C1A B6A H6A 122.8 . . ? B11A B6A H6A 121.8 . . ? B10A B6A H6A 122.9 . . ? B5A B6A H6A 122.5 . . ? C2A B7A B11A 58.88(12) . . ? C2A B7A B12A 106.19(16) . . ? B11A B7A B12A 60.11(14) . . ? C2A B7A B3A 59.54(12) . . ? B11A B7A B3A 107.95(16) . . ? B12A B7A B3A 108.25(17) . . ? C2A B7A B8A 106.41(16) . . ? B11A B7A B8A 108.56(18) . . ? B12A B7A B8A 60.67(14) . . ? B3A B7A B8A 59.74(13) . . ? C2A B7A H7A 123.5 . . ? B11A B7A H7A 121.6 . . ? B12A B7A H7A 121.8 . . ? B3A B7A H7A 121.6 . . ? B8A B7A H7A 121.7 . . ? B3A B8A B7A 60.06(14) . . ? B3A B8A B4A 60.30(13) . . ? B7A B8A B4A 108.23(17) . . ? B3A B8A B9A 108.10(16) . . ? B7A B8A B9A 107.57(17) . . ? B4A B8A B9A 60.11(13) . . ? B3A B8A B12A 107.65(17) . . ? B7A B8A B12A 59.58(14) . . ? B4A B8A B12A 107.82(17) . . ? B9A B8A B12A 59.68(14) . . ? B3A B8A H8A 121.6 . . ? B7A B8A H8A 121.9 . . ? B4A B8A H8A 121.5 . . ? B9A B8A H8A 121.9 . . ? B12A B8A H8A 122.2 . . ? B5A B9A B12A 108.14(18) . . ? B5A B9A B8A 107.74(17) . . ? B12A B9A B8A 60.43(14) . . ? B5A B9A B4A 59.67(13) . . ? B12A B9A B4A 108.21(17) . . ? B8A B9A B4A 59.84(13) . . ? B5A B9A B10A 59.98(13) . . ? B12A B9A B10A 59.88(14) . . ? B8A B9A B10A 107.90(18) . . ? B4A B9A B10A 107.55(17) . . ? B5A B9A H9A 121.9 . . ? B12A B9A H9A 121.4 . . ? B8A B9A H9A 121.7 . . ? B4A B9A H9A 122.0 . . ? B10A B9A H9A 121.9 . . ? B11A B10A B6A 59.94(13) . . ? B11A B10A B5A 108.54(16) . . ? B6A B10A B5A 60.76(13) . . ? B11A B10A B12A 59.96(14) . . ? B6A B10A B12A 107.83(17) . . ? B5A B10A B12A 107.68(17) . . ? B11A B10A B9A 107.84(17) . . ? B6A B10A B9A 108.00(16) . . ? B5A B10A B9A 59.53(13) . . ? B12A B10A B9A 59.76(14) . . ? B11A B10A H10A 121.6 . . ? B6A B10A H10A 121.5 . . ? B5A B10A H10A 121.5 . . ? B12A B10A H10A 122.0 . . ? B9A B10A H10A 122.0 . . ? C2A B11A B6A 59.44(12) . . ? C2A B11A B7A 58.81(13) . . ? B6A B11A B7A 107.76(16) . . ? C2A B11A B10A 106.41(16) . . ? B6A B11A B10A 60.05(13) . . ? B7A B11A B10A 108.13(18) . . ? C2A B11A B12A 106.03(17) . . ? B6A B11A B12A 108.18(17) . . ? B7A B11A B12A 59.98(14) . . ? B10A B11A B12A 60.29(14) . . ? C2A B11A H11A 123.5 . . ? B6A B11A H11A 121.5 . . ? B7A B11A H11A 121.8 . . ? B10A B11A H11A 121.8 . . ? B12A B11A H11A 122.0 . . ? B7A B12A B11A 59.90(14) . . ? B7A B12A B9A 107.86(17) . . ? B11A B12A B9A 108.15(17) . . ? B7A B12A B10A 107.64(17) . . ? B11A B12A B10A 59.76(13) . . ? B9A B12A B10A 60.36(14) . . ? B7A B12A B8A 59.75(14) . . ? B11A B12A B8A 107.67(17) . . ? B9A B12A B8A 59.88(14) . . ? B10A B12A B8A 107.84(17) . . ? B7A B12A H12A 122.0 . . ? B11A B12A H12A 121.8 . . ? B9A B12A H12A 121.5 . . ? B10A B12A H12A 121.8 . . ? B8A B12A H12A 122.0 . . ? C12A C11A C16A 113.47(18) . . ? C12A C11A C1A 125.05(17) . . ? C16A C11A C1A 121.33(17) . . ? F12A C12A C13A 115.73(18) . . ? F12A C12A C11A 121.29(18) . . ? C13A C12A C11A 122.97(18) . . ? F13A C13A C14A 119.46(18) . . ? F13A C13A C12A 117.48(18) . . ? C14A C13A C12A 123.06(19) . . ? C13A C14A C15A 114.54(18) . . ? C13A C14A C17A 123.6(2) . . ? C15A C14A C17A 121.79(19) . . ? F15A C15A C16A 117.34(18) . . ? F15A C15A C14A 119.17(18) . . ? C16A C15A C14A 123.48(18) . . ? F16A C16A C15A 115.64(17) . . ? F16A C16A C11A 121.86(17) . . ? C15A C16A C11A 122.47(19) . . ? C14A C17A H17C 109.5 . . ? C14A C17A H17A 109.5 . . ? H17C C17A H17A 109.5 . . ? C14A C17A H17B 109.5 . . ? H17C C17A H17B 109.5 . . ? H17A C17A H17B 109.5 . . ? C22A C21A C26A 118.87(19) . . ? C22A C21A C2A 120.47(18) . . ? C26A C21A C2A 120.32(18) . . ? C23A C22A C21A 120.5(2) . . ? C23A C22A H22A 119.8 . . ? C21A C22A H22A 119.8 . . ? C24A C23A C22A 120.5(2) . . ? C24A C23A H23A 119.8 . . ? C22A C23A H23A 119.8 . . ? C23A C24A C25A 119.4(2) . . ? C23A C24A H24A 120.3 . . ? C25A C24A H24A 120.3 . . ? C24A C25A C26A 120.8(2) . . ? C24A C25A H25A 119.6 . . ? C26A C25A H25A 119.6 . . ? C25A C26A C21A 120.0(2) . . ? C25A C26A H26A 120.0 . . ? C21A C26A H26A 120.0 . . ? C11B C1B B4B 121.96(16) . . ? C11B C1B B5B 119.67(15) . . ? B4B C1B B5B 62.63(13) . . ? C11B C1B C2B 120.27(15) . . ? B4B C1B C2B 109.43(14) . . ? B5B C1B C2B 109.32(14) . . ? C11B C1B B6B 116.89(16) . . ? B4B C1B B6B 113.09(15) . . ? B5B C1B B6B 62.51(12) . . ? C2B C1B B6B 59.34(11) . . ? C11B C1B B3B 120.86(16) . . ? B4B C1B B3B 61.94(12) . . ? B5B C1B B3B 112.49(15) . . ? C2B C1B B3B 59.80(11) . . ? B6B C1B B3B 110.37(15) . . ? C21B C2B B7B 121.25(16) . . ? C21B C2B B11B 122.26(16) . . ? B7B C2B B11B 62.35(13) . . ? C21B C2B B6B 119.22(16) . . ? B7B C2B B6B 112.45(16) . . ? B11B C2B B6B 61.83(12) . . ? C21B C2B C1B 118.75(15) . . ? B7B C2B C1B 109.60(14) . . ? B11B C2B C1B 109.92(14) . . ? B6B C2B C1B 60.52(11) . . ? C21B C2B B3B 116.86(15) . . ? B7B C2B B3B 61.95(12) . . ? B11B C2B B3B 113.03(15) . . ? B6B C2B B3B 111.90(15) . . ? C1B C2B B3B 60.42(11) . . ? C2B B3B C1B 59.78(11) . . ? C2B B3B B8B 105.60(16) . . ? C1B B3B B8B 105.37(15) . . ? C2B B3B B7B 58.34(12) . . ? C1B B3B B7B 106.24(16) . . ? B8B B3B B7B 60.11(13) . . ? C2B B3B B4B 106.33(15) . . ? C1B B3B B4B 58.06(12) . . ? B8B B3B B4B 60.25(13) . . ? B7B B3B B4B 108.21(16) . . ? C2B B3B H3B 123.2 . . ? C1B B3B H3B 123.4 . . ? B8B B3B H3B 122.8 . . ? B7B B3B H3B 122.0 . . ? B4B B3B H3B 122.0 . . ? C1B B4B B3B 60.01(12) . . ? C1B B4B B5B 58.74(12) . . ? B3B B4B B5B 107.84(16) . . ? C1B B4B B8B 106.36(15) . . ? B3B B4B B8B 59.58(12) . . ? B5B B4B B8B 107.61(16) . . ? C1B B4B B9B 105.27(16) . . ? B3B B4B B9B 107.26(16) . . ? B5B B4B B9B 59.38(13) . . ? B8B B4B B9B 59.94(13) . . ? C1B B4B H4B 123.4 . . ? B3B B4B H4B 121.6 . . ? B5B B4B H4B 122.0 . . ? B8B B4B H4B 122.1 . . ? B9B B4B H4B 122.8 . . ? C1B B5B B9B 106.10(16) . . ? C1B B5B B10B 106.20(15) . . ? B9B B5B B10B 60.33(13) . . ? C1B B5B B4B 58.63(12) . . ? B9B B5B B4B 60.56(13) . . ? B10B B5B B4B 108.63(17) . . ? C1B B5B B6B 59.53(12) . . ? B9B B5B B6B 107.31(16) . . ? B10B B5B B6B 59.19(13) . . ? B4B B5B B6B 107.49(16) . . ? C1B B5B H5B 123.5 . . ? B9B B5B H5B 122.0 . . ? B10B B5B H5B 121.9 . . ? B4B B5B H5B 121.5 . . ? B6B B5B H5B 122.2 . . ? C2B B6B C1B 60.14(11) . . ? C2B B6B B10B 106.07(16) . . ? C1B B6B B10B 105.56(16) . . ? C2B B6B B11B 58.85(12) . . ? C1B B6B B11B 107.25(16) . . ? B10B B6B B11B 60.45(13) . . ? C2B B6B B5B 106.34(16) . . ? C1B B6B B5B 57.96(12) . . ? B10B B6B B5B 59.94(13) . . ? B11B B6B B5B 108.44(16) . . ? C2B B6B H6B 122.9 . . ? C1B B6B H6B 123.1 . . ? B10B B6B H6B 122.7 . . ? B11B B6B H6B 121.4 . . ? B5B B6B H6B 122.3 . . ? C2B B7B B12B 106.11(16) . . ? C2B B7B B11B 58.89(12) . . ? B12B B7B B11B 60.31(13) . . ? C2B B7B B3B 59.72(12) . . ? B12B B7B B3B 108.36(16) . . ? B11B B7B B3B 108.42(16) . . ? C2B B7B B8B 106.44(15) . . ? B12B B7B B8B 60.58(13) . . ? B11B B7B B8B 108.87(17) . . ? B3B B7B B8B 59.81(13) . . ? C2B B7B H7B 123.5 . . ? B12B B7B H7B 121.8 . . ? B11B B7B H7B 121.3 . . ? B3B B7B H7B 121.4 . . ? B8B B7B H7B 121.7 . . ? B3B B8B B7B 60.08(13) . . ? B3B B8B B4B 60.17(12) . . ? B7B B8B B4B 108.14(16) . . ? B3B B8B B9B 107.97(16) . . ? B7B B8B B9B 107.28(17) . . ? B4B B8B B9B 60.25(13) . . ? B3B B8B B12B 107.74(16) . . ? B7B B8B B12B 59.53(13) . . ? B4B B8B B12B 108.05(17) . . ? B9B B8B B12B 59.62(13) . . ? B3B B8B H8B 121.6 . . ? B7B B8B H8B 122.0 . . ? B4B B8B H8B 121.4 . . ? B9B B8B H8B 122.0 . . ? B12B B8B H8B 122.0 . . ? B5B B9B B12B 108.38(16) . . ? B5B B9B B10B 60.08(13) . . ? B12B B9B B10B 60.12(13) . . ? B5B B9B B8B 108.05(16) . . ? B12B B9B B8B 60.28(13) . . ? B10B B9B B8B 108.16(16) . . ? B5B B9B B4B 60.06(13) . . ? B12B B9B B4B 108.22(16) . . ? B10B B9B B4B 108.04(16) . . ? B8B B9B B4B 59.81(13) . . ? B5B B9B H9B 121.6 . . ? B12B B9B H9B 121.4 . . ? B10B B9B H9B 121.7 . . ? B8B B9B H9B 121.7 . . ? B4B B9B H9B 121.8 . . ? B6B B10B B11B 59.81(13) . . ? B6B B10B B5B 60.87(12) . . ? B11B B10B B5B 108.67(16) . . ? B6B B10B B9B 108.04(16) . . ? B11B B10B B9B 107.98(17) . . ? B5B B10B B9B 59.59(13) . . ? B6B B10B B12B 107.65(16) . . ? B11B B10B B12B 59.99(13) . . ? B5B B10B B12B 107.70(17) . . ? B9B B10B B12B 59.76(13) . . ? B6B B10B H10B 121.6 . . ? B11B B10B H10B 121.5 . . ? B5B B10B H10B 121.4 . . ? B9B B10B H10B 122.0 . . ? B12B B10B H10B 122.1 . . ? C2B B11B B6B 59.31(12) . . ? C2B B11B B7B 58.76(12) . . ? B6B B11B B7B 107.53(16) . . ? C2B B11B B10B 105.87(15) . . ? B6B B11B B10B 59.74(13) . . ? B7B B11B B10B 107.71(17) . . ? C2B B11B B12B 105.55(16) . . ? B6B B11B B12B 107.72(16) . . ? B7B B11B B12B 59.72(13) . . ? B10B B11B B12B 60.15(13) . . ? C2B B11B H11B 123.7 . . ? B6B B11B H11B 121.8 . . ? B7B B11B H11B 122.0 . . ? B10B B11B H11B 122.1 . . ? B12B B11B H11B 122.3 . . ? C16B C11B C12B 113.57(17) . . ? C16B C11B C1B 124.68(17) . . ? C12B C11B C1B 121.63(17) . . ? B7B B12B B9B 107.94(17) . . ? B7B B12B B11B 59.97(13) . . ? B9B B12B B11B 108.15(16) . . ? B7B B12B B10B 107.69(16) . . ? B9B B12B B10B 60.12(13) . . ? B11B B12B B10B 59.86(13) . . ? B7B B12B B8B 59.89(13) . . ? B9B B12B B8B 60.09(13) . . ? B11B B12B B8B 108.05(16) . . ? B10B B12B B8B 108.01(17) . . ? B7B B12B H12B 121.9 . . ? B9B B12B H12B 121.6 . . ? B11B B12B H12B 121.7 . . ? B10B B12B H12B 121.8 . . ? B8B B12B H12B 121.7 . . ? F12B C12B C13B 115.64(17) . . ? F12B C12B C11B 121.62(17) . . ? C13B C12B C11B 122.68(18) . . ? F13B C13B C12B 117.64(18) . . ? F13B C13B C14B 118.96(18) . . ? C12B C13B C14B 123.38(18) . . ? C13B C14B C15B 114.32(18) . . ? C13B C14B C17B 121.60(19) . . ? C15B C14B C17B 124.04(19) . . ? F15B C15B C16B 117.28(18) . . ? F15B C15B C14B 119.35(18) . . ? C16B C15B C14B 123.37(18) . . ? F16B C16B C15B 115.74(17) . . ? F16B C16B C11B 121.60(17) . . ? C15B C16B C11B 122.65(18) . . ? C14B C17B H17E 109.5 . . ? C14B C17B H17F 109.5 . . ? H17E C17B H17F 109.5 . . ? C14B C17B H17D 109.5 . . ? H17E C17B H17D 109.5 . . ? H17F C17B H17D 109.5 . . ? C26B C21B C22B 118.66(18) . . ? C26B C21B C2B 119.99(17) . . ? C22B C21B C2B 121.31(17) . . ? C23B C22B C21B 120.43(18) . . ? C23B C22B H22B 119.8 . . ? C21B C22B H22B 119.8 . . ? C24B C23B C22B 120.48(19) . . ? C24B C23B H23B 119.8 . . ? C22B C23B H23B 119.8 . . ? C23B C24B C25B 119.10(19) . . ? C23B C24B H24B 120.4 . . ? C25B C24B H24B 120.4 . . ? C24B C25B C26B 120.86(19) . . ? C24B C25B H25B 119.6 . . ? C26B C25B H25B 119.6 . . ? C25B C26B C21B 120.44(19) . . ? C25B C26B H26B 119.8 . . ? C21B C26B H26B 119.8 . . ? 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 C11A C1A C2A C21A 3.0(3) . . . . ? B5A C1A C2A C21A 147.49(17) . . . . ? B4A C1A C2A C21A -146.11(17) . . . . ? B6A C1A C2A C21A 107.75(19) . . . . ? B3A C1A C2A C21A -107.7(2) . . . . ? C11A C1A C2A B7A 149.90(17) . . . . ? B5A C1A C2A B7A -65.63(19) . . . . ? B4A C1A C2A B7A 0.8(2) . . . . ? B6A C1A C2A B7A -105.36(17) . . . . ? B3A C1A C2A B7A 39.20(15) . . . . ? C11A C1A C2A B11A -143.53(17) . . . . ? B5A C1A C2A B11A 0.9(2) . . . . ? B4A C1A C2A B11A 67.35(18) . . . . ? B6A C1A C2A B11A -38.79(15) . . . . ? B3A C1A C2A B11A 105.77(17) . . . . ? C11A C1A C2A B6A -104.74(19) . . . . ? B5A C1A C2A B6A 39.73(15) . . . . ? B4A C1A C2A B6A 106.14(17) . . . . ? B3A C1A C2A B6A 144.56(16) . . . . ? C11A C1A C2A B3A 110.70(19) . . . . ? B5A C1A C2A B3A -104.83(17) . . . . ? B4A C1A C2A B3A -38.42(15) . . . . ? B6A C1A C2A B3A -144.56(16) . . . . ? C21A C2A B3A C1A 111.96(18) . . . . ? B7A C2A B3A C1A -137.62(17) . . . . ? B11A C2A B3A C1A -100.08(17) . . . . ? B6A C2A B3A C1A -32.61(15) . . . . ? C21A C2A B3A B8A -149.01(17) . . . . ? B7A C2A B3A B8A -38.59(16) . . . . ? B11A C2A B3A B8A -1.0(2) . . . . ? B6A C2A B3A B8A 66.43(19) . . . . ? C1A C2A B3A B8A 99.03(17) . . . . ? C21A C2A B3A B7A -110.42(19) . . . . ? B11A C2A B3A B7A 37.55(16) . . . . ? B6A C2A B3A B7A 105.01(18) . . . . ? C1A C2A B3A B7A 137.62(17) . . . . ? C21A C2A B3A B4A 148.06(17) . . . . ? B7A C2A B3A B4A -101.52(18) . . . . ? B11A C2A B3A B4A -63.97(19) . . . . ? B6A C2A B3A B4A 3.5(2) . . . . ? C1A C2A B3A B4A 36.10(14) . . . . ? C11A C1A B3A C2A -109.52(19) . . . . ? B5A C1A B3A C2A 100.28(16) . . . . ? B4A C1A B3A C2A 138.27(16) . . . . ? B6A C1A B3A C2A 32.21(15) . . . . ? C11A C1A B3A B8A 150.76(17) . . . . ? B5A C1A B3A B8A 0.6(2) . . . . ? B4A C1A B3A B8A 38.55(16) . . . . ? B6A C1A B3A B8A -67.51(19) . . . . ? C2A C1A B3A B8A -99.72(17) . . . . ? C11A C1A B3A B7A -146.34(18) . . . . ? B5A C1A B3A B7A 63.5(2) . . . . ? B4A C1A B3A B7A 101.45(18) . . . . ? B6A C1A B3A B7A -4.6(2) . . . . ? C2A C1A B3A B7A -36.82(15) . . . . ? C11A C1A B3A B4A 112.2(2) . . . . ? B5A C1A B3A B4A -37.99(16) . . . . ? B6A C1A B3A B4A -106.06(17) . . . . ? C2A C1A B3A B4A -138.27(16) . . . . ? C11A C1A B4A B5A 108.8(2) . . . . ? B6A C1A B4A B5A -38.38(16) . . . . ? C2A C1A B4A B5A -102.59(16) . . . . ? B3A C1A B4A B5A -139.91(16) . . . . ? C11A C1A B4A B8A -149.85(18) . . . . ? B5A C1A B4A B8A 101.39(18) . . . . ? B6A C1A B4A B8A 63.0(2) . . . . ? C2A C1A B4A B8A -1.2(2) . . . . ? B3A C1A B4A B8A -38.52(15) . . . . ? C11A C1A B4A B3A -111.3(2) . . . . ? B5A C1A B4A B3A 139.91(16) . . . . ? B6A C1A B4A B3A 101.53(17) . . . . ? C2A C1A B4A B3A 37.32(14) . . . . ? C11A C1A B4A B9A 147.34(17) . . . . ? B5A C1A B4A B9A 38.58(15) . . . . ? B6A C1A B4A B9A 0.2(2) . . . . ? C2A C1A B4A B9A -64.02(18) . . . . ? B3A C1A B4A B9A -101.34(17) . . . . ? C2A B3A B4A C1A -37.05(14) . . . . ? B8A B3A B4A C1A -136.19(17) . . . . ? B7A B3A B4A C1A -98.57(17) . . . . ? C2A B3A B4A B5A -1.7(2) . . . . ? C1A B3A B4A B5A 35.39(14) . . . . ? B8A B3A B4A B5A -100.80(18) . . . . ? B7A B3A B4A B5A -63.2(2) . . . . ? C2A B3A B4A B8A 99.14(17) . . . . ? C1A B3A B4A B8A 136.19(17) . . . . ? B7A B3A B4A B8A 37.62(15) . . . . ? C2A B3A B4A B9A 61.51(19) . . . . ? C1A B3A B4A B9A 98.56(17) . . . . ? B8A B3A B4A B9A -37.63(16) . . . . ? B7A B3A B4A B9A 0.0(2) . . . . ? C11A C1A B5A B4A -113.07(19) . . . . ? B6A C1A B5A B4A 140.10(16) . . . . ? C2A C1A B5A B4A 101.85(16) . . . . ? B3A C1A B5A B4A 37.86(15) . . . . ? C11A C1A B5A B9A -152.07(17) . . . . ? B4A C1A B5A B9A -39.00(15) . . . . ? B6A C1A B5A B9A 101.10(17) . . . . ? C2A C1A B5A B9A 62.85(19) . . . . ? B3A C1A B5A B9A -1.1(2) . . . . ? C11A C1A B5A B10A 144.64(17) . . . . ? B4A C1A B5A B10A -102.29(17) . . . . ? B6A C1A B5A B10A 37.80(15) . . . . ? C2A C1A B5A B10A -0.4(2) . . . . ? B3A C1A B5A B10A -64.44(19) . . . . ? C11A C1A B5A B6A 106.83(19) . . . . ? B4A C1A B5A B6A -140.10(16) . . . . ? C2A C1A B5A B6A -38.25(14) . . . . ? B3A C1A B5A B6A -102.24(17) . . . . ? B8A B4A B5A C1A -98.87(17) . . . . ? B3A B4A B5A C1A -35.92(14) . . . . ? B9A B4A B5A C1A -136.08(17) . . . . ? C1A B4A B5A B9A 136.08(17) . . . . ? B8A B4A B5A B9A 37.21(16) . . . . ? B3A B4A B5A B9A 100.16(18) . . . . ? C1A B4A B5A B10A 98.06(17) . . . . ? B8A B4A B5A B10A -0.8(2) . . . . ? B3A B4A B5A B10A 62.1(2) . . . . ? B9A B4A B5A B10A -38.02(16) . . . . ? C1A B4A B5A B6A 35.27(14) . . . . ? B8A B4A B5A B6A -63.6(2) . . . . ? B3A B4A B5A B6A -0.6(2) . . . . ? B9A B4A B5A B6A -100.81(18) . . . . ? C21A C2A B6A C1A -111.65(18) . . . . ? B7A C2A B6A C1A 100.33(17) . . . . ? B11A C2A B6A C1A 137.94(17) . . . . ? B3A C2A B6A C1A 32.81(15) . . . . ? C21A C2A B6A B11A 110.40(19) . . . . ? B7A C2A B6A B11A -37.61(17) . . . . ? B3A C2A B6A B11A -105.13(17) . . . . ? C1A C2A B6A B11A -137.94(17) . . . . ? C21A C2A B6A B10A 149.12(17) . . . . ? B7A C2A B6A B10A 1.1(2) . . . . ? B11A C2A B6A B10A 38.72(15) . . . . ? B3A C2A B6A B10A -66.42(19) . . . . ? C1A C2A B6A B10A -99.23(17) . . . . ? C21A C2A B6A B5A -148.35(17) . . . . ? B7A C2A B6A B5A 63.6(2) . . . . ? B11A C2A B6A B5A 101.25(17) . . . . ? B3A C2A B6A B5A -3.9(2) . . . . ? C1A C2A B6A B5A -36.69(13) . . . . ? C11A C1A B6A C2A 111.64(18) . . . . ? B5A C1A B6A C2A -137.42(16) . . . . ? B4A C1A B6A C2A -99.32(16) . . . . ? B3A C1A B6A C2A -32.15(15) . . . . ? C11A C1A B6A B11A 148.40(17) . . . . ? B5A C1A B6A B11A -100.66(18) . . . . ? B4A C1A B6A B11A -62.6(2) . . . . ? C2A C1A B6A B11A 36.77(15) . . . . ? B3A C1A B6A B11A 4.6(2) . . . . ? C11A C1A B6A B10A -148.81(16) . . . . ? B5A C1A B6A B10A -37.87(15) . . . . ? B4A C1A B6A B10A 0.2(2) . . . . ? C2A C1A B6A B10A 99.56(16) . . . . ? B3A C1A B6A B10A 67.41(19) . . . . ? C11A C1A B6A B5A -110.94(18) . . . . ? B4A C1A B6A B5A 38.10(16) . . . . ? C2A C1A B6A B5A 137.42(16) . . . . ? B3A C1A B6A B5A 105.28(17) . . . . ? C1A B5A B6A C2A 37.88(14) . . . . ? B4A B5A B6A C2A 2.7(2) . . . . ? B9A B5A B6A C2A -61.07(19) . . . . ? B10A B5A B6A C2A -98.96(17) . . . . ? B4A B5A B6A C1A -35.18(14) . . . . ? B9A B5A B6A C1A -98.95(17) . . . . ? B10A B5A B6A C1A -136.84(16) . . . . ? C1A B5A B6A B11A 99.47(16) . . . . ? B4A B5A B6A B11A 64.29(19) . . . . ? B9A B5A B6A B11A 0.5(2) . . . . ? B10A B5A B6A B11A -37.37(15) . . . . ? C1A B5A B6A B10A 136.84(16) . . . . ? B4A B5A B6A B10A 101.66(18) . . . . ? B9A B5A B6A B10A 37.89(15) . . . . ? C21A C2A B7A B11A -110.3(2) . . . . ? B6A C2A B7A B11A 37.47(16) . . . . ? B3A C2A B7A B11A 140.60(17) . . . . ? C1A C2A B7A B11A 102.10(17) . . . . ? C21A C2A B7A B12A -148.96(18) . . . . ? B11A C2A B7A B12A -38.62(16) . . . . ? B6A C2A B7A B12A -1.2(2) . . . . ? B3A C2A B7A B12A 101.98(18) . . . . ? C1A C2A B7A B12A 63.48(19) . . . . ? C21A C2A B7A B3A 109.06(19) . . . . ? B11A C2A B7A B3A -140.60(17) . . . . ? B6A C2A B7A B3A -103.13(17) . . . . ? C1A C2A B7A B3A -38.50(15) . . . . ? C21A C2A B7A B8A 147.55(18) . . . . ? B11A C2A B7A B8A -102.11(18) . . . . ? B6A C2A B7A B8A -64.6(2) . . . . ? B3A C2A B7A B8A 38.49(16) . . . . ? C1A C2A B7A B8A 0.0(2) . . . . ? C1A B3A B7A C2A 37.59(14) . . . . ? B8A B3A B7A C2A 136.28(17) . . . . ? B4A B3A B7A C2A 98.68(17) . . . . ? C2A B3A B7A B11A -34.83(15) . . . . ? C1A B3A B7A B11A 2.8(2) . . . . ? B8A B3A B7A B11A 101.44(19) . . . . ? B4A B3A B7A B11A 63.8(2) . . . . ? C2A B3A B7A B12A -98.43(17) . . . . ? C1A B3A B7A B12A -60.8(2) . . . . ? B8A B3A B7A B12A 37.85(16) . . . . ? B4A B3A B7A B12A 0.2(2) . . . . ? C2A B3A B7A B8A -136.28(17) . . . . ? C1A B3A B7A B8A -98.68(17) . . . . ? B4A B3A B7A B8A -37.60(15) . . . . ? C2A B3A B8A B7A 37.77(15) . . . . ? C1A B3A B8A B7A 100.52(17) . . . . ? B4A B3A B8A B7A 138.07(17) . . . . ? C2A B3A B8A B4A -100.31(16) . . . . ? C1A B3A B8A B4A -37.56(14) . . . . ? B7A B3A B8A B4A -138.07(17) . . . . ? C2A B3A B8A B9A -62.5(2) . . . . ? C1A B3A B8A B9A 0.3(2) . . . . ? B7A B3A B8A B9A -100.26(19) . . . . ? B4A B3A B8A B9A 37.81(16) . . . . ? C2A B3A B8A B12A 0.5(2) . . . . ? C1A B3A B8A B12A 63.3(2) . . . . ? B7A B3A B8A B12A -37.22(16) . . . . ? B4A B3A B8A B12A 100.85(18) . . . . ? C2A B7A B8A B3A -38.40(15) . . . . ? B11A B7A B8A B3A -100.39(17) . . . . ? B12A B7A B8A B3A -138.06(17) . . . . ? C2A B7A B8A B4A -0.7(2) . . . . ? B11A B7A B8A B4A -62.7(2) . . . . ? B12A B7A B8A B4A -100.39(18) . . . . ? B3A B7A B8A B4A 37.67(15) . . . . ? C2A B7A B8A B9A 62.8(2) . . . . ? B11A B7A B8A B9A 0.8(2) . . . . ? B12A B7A B8A B9A -36.88(16) . . . . ? B3A B7A B8A B9A 101.17(17) . . . . ? C2A B7A B8A B12A 99.66(17) . . . . ? B11A B7A B8A B12A 37.66(16) . . . . ? B3A B7A B8A B12A 138.06(17) . . . . ? C1A B4A B8A B3A 38.76(15) . . . . ? B5A B4A B8A B3A 100.65(18) . . . . ? B9A B4A B8A B3A 137.77(17) . . . . ? C1A B4A B8A B7A 1.2(2) . . . . ? B5A B4A B8A B7A 63.1(2) . . . . ? B3A B4A B8A B7A -37.56(15) . . . . ? B9A B4A B8A B7A 100.21(19) . . . . ? C1A B4A B8A B9A -99.01(17) . . . . ? B5A B4A B8A B9A -37.12(16) . . . . ? B3A B4A B8A B9A -137.77(17) . . . . ? C1A B4A B8A B12A -61.8(2) . . . . ? B5A B4A B8A B12A 0.1(2) . . . . ? B3A B4A B8A B12A -100.56(18) . . . . ? B9A B4A B8A B12A 37.21(16) . . . . ? C1A B5A B9A B12A -62.6(2) . . . . ? B4A B5A B9A B12A -100.91(18) . . . . ? B10A B5A B9A B12A 36.96(16) . . . . ? B6A B5A B9A B12A -0.5(2) . . . . ? C1A B5A B9A B8A 1.3(2) . . . . ? B4A B5A B9A B8A -37.04(16) . . . . ? B10A B5A B9A B8A 100.83(19) . . . . ? B6A B5A B9A B8A 63.4(2) . . . . ? C1A B5A B9A B4A 38.29(15) . . . . ? B10A B5A B9A B4A 137.87(17) . . . . ? B6A B5A B9A B4A 100.46(17) . . . . ? C1A B5A B9A B10A -99.58(17) . . . . ? B4A B5A B9A B10A -137.87(17) . . . . ? B6A B5A B9A B10A -37.41(15) . . . . ? B3A B8A B9A B5A -0.9(2) . . . . ? B7A B8A B9A B5A -64.4(2) . . . . ? B4A B8A B9A B5A 36.96(16) . . . . ? B12A B8A B9A B5A -101.21(19) . . . . ? B3A B8A B9A B12A 100.27(19) . . . . ? B7A B8A B9A B12A 36.84(16) . . . . ? B4A B8A B9A B12A 138.17(18) . . . . ? B3A B8A B9A B4A -37.90(16) . . . . ? B7A B8A B9A B4A -101.33(18) . . . . ? B12A B8A B9A B4A -138.17(18) . . . . ? B3A B8A B9A B10A 62.4(2) . . . . ? B7A B8A B9A B10A -1.0(2) . . . . ? B4A B8A B9A B10A 100.30(17) . . . . ? B12A B8A B9A B10A -37.86(16) . . . . ? C1A B4A B9A B5A -38.08(15) . . . . ? B8A B4A B9A B5A -138.43(18) . . . . ? B3A B4A B9A B5A -101.03(17) . . . . ? C1A B4A B9A B12A 62.7(2) . . . . ? B5A B4A B9A B12A 100.79(19) . . . . ? B8A B4A B9A B12A -37.64(16) . . . . ? B3A B4A B9A B12A -0.2(2) . . . . ? C1A B4A B9A B8A 100.35(17) . . . . ? B5A B4A B9A B8A 138.43(18) . . . . ? B3A B4A B9A B8A 37.40(16) . . . . ? C1A B4A B9A B10A -0.5(2) . . . . ? B5A B4A B9A B10A 37.53(16) . . . . ? B8A B4A B9A B10A -100.90(18) . . . . ? B3A B4A B9A B10A -63.50(19) . . . . ? C2A B6A B10A B11A -38.06(15) . . . . ? C1A B6A B10A B11A -101.18(16) . . . . ? B5A B6A B10A B11A -138.16(17) . . . . ? C2A B6A B10A B5A 100.10(17) . . . . ? C1A B6A B10A B5A 36.98(14) . . . . ? B11A B6A B10A B5A 138.16(17) . . . . ? C2A B6A B10A B12A -0.6(2) . . . . ? C1A B6A B10A B12A -63.72(19) . . . . ? B11A B6A B10A B12A 37.47(16) . . . . ? B5A B6A B10A B12A -100.70(18) . . . . ? C2A B6A B10A B9A 62.6(2) . . . . ? C1A B6A B10A B9A -0.6(2) . . . . ? B11A B6A B10A B9A 100.61(18) . . . . ? B5A B6A B10A B9A -37.55(15) . . . . ? C1A B5A B10A B11A -0.2(2) . . . . ? B4A B5A B10A B11A -62.2(2) . . . . ? B9A B5A B10A B11A -100.22(18) . . . . ? B6A B5A B10A B11A 37.51(15) . . . . ? C1A B5A B10A B6A -37.70(14) . . . . ? B4A B5A B10A B6A -99.73(17) . . . . ? B9A B5A B10A B6A -137.74(17) . . . . ? C1A B5A B10A B12A 63.2(2) . . . . ? B4A B5A B10A B12A 1.2(2) . . . . ? B9A B5A B10A B12A -36.79(16) . . . . ? B6A B5A B10A B12A 100.94(18) . . . . ? C1A B5A B10A B9A 100.04(17) . . . . ? B4A B5A B10A B9A 38.01(16) . . . . ? B6A B5A B10A B9A 137.74(17) . . . . ? B5A B9A B10A B11A 101.44(17) . . . . ? B12A B9A B10A B11A -37.22(15) . . . . ? B8A B9A B10A B11A 0.9(2) . . . . ? B4A B9A B10A B11A 64.0(2) . . . . ? B5A B9A B10A B6A 38.10(15) . . . . ? B12A B9A B10A B6A -100.56(18) . . . . ? B8A B9A B10A B6A -62.5(2) . . . . ? B4A B9A B10A B6A 0.7(2) . . . . ? B12A B9A B10A B5A -138.66(18) . . . . ? B8A B9A B10A B5A -100.55(18) . . . . ? B4A B9A B10A B5A -37.39(15) . . . . ? B5A B9A B10A B12A 138.66(18) . . . . ? B8A B9A B10A B12A 38.11(16) . . . . ? B4A B9A B10A B12A 101.27(18) . . . . ? C21A C2A B11A B6A -109.32(19) . . . . ? B7A C2A B11A B6A 140.49(18) . . . . ? B3A C2A B11A B6A 103.06(17) . . . . ? C1A C2A B11A B6A 37.88(15) . . . . ? C21A C2A B11A B7A 110.2(2) . . . . ? B6A C2A B11A B7A -140.49(18) . . . . ? B3A C2A B11A B7A -37.43(16) . . . . ? C1A C2A B11A B7A -102.60(17) . . . . ? C21A C2A B11A B10A -148.22(17) . . . . ? B7A C2A B11A B10A 101.58(18) . . . . ? B6A C2A B11A B10A -38.90(15) . . . . ? B3A C2A B11A B10A 64.16(19) . . . . ? C1A C2A B11A B10A -1.0(2) . . . . ? C21A C2A B11A B12A 148.72(17) . . . . ? B7A C2A B11A B12A 38.52(16) . . . . ? B6A C2A B11A B12A -101.97(18) . . . . ? B3A C2A B11A B12A 1.1(2) . . . . ? C1A C2A B11A B12A -64.08(19) . . . . ? C1A B6A B11A C2A -37.63(15) . . . . ? B10A B6A B11A C2A -135.96(17) . . . . ? B5A B6A B11A C2A -98.66(17) . . . . ? C2A B6A B11A B7A 34.86(15) . . . . ? C1A B6A B11A B7A -2.8(2) . . . . ? B10A B6A B11A B7A -101.10(19) . . . . ? B5A B6A B11A B7A -63.8(2) . . . . ? C2A B6A B11A B10A 135.96(17) . . . . ? C1A B6A B11A B10A 98.33(17) . . . . ? B5A B6A B11A B10A 37.30(15) . . . . ? C2A B6A B11A B12A 98.26(17) . . . . ? C1A B6A B11A B12A 60.6(2) . . . . ? B10A B6A B11A B12A -37.70(16) . . . . ? B5A B6A B11A B12A -0.4(2) . . . . ? B12A B7A B11A C2A 136.27(17) . . . . ? B3A B7A B11A C2A 35.11(15) . . . . ? B8A B7A B11A C2A 98.36(17) . . . . ? C2A B7A B11A B6A -35.12(15) . . . . ? B12A B7A B11A B6A 101.15(19) . . . . ? B3A B7A B11A B6A 0.0(2) . . . . ? B8A B7A B11A B6A 63.2(2) . . . . ? C2A B7A B11A B10A -98.59(17) . . . . ? B12A B7A B11A B10A 37.68(16) . . . . ? B3A B7A B11A B10A -63.5(2) . . . . ? B8A B7A B11A B10A -0.2(2) . . . . ? C2A B7A B11A B12A -136.27(17) . . . . ? B3A B7A B11A B12A -101.16(19) . . . . ? B8A B7A B11A B12A -37.91(16) . . . . ? B6A B10A B11A C2A 38.62(15) . . . . ? B5A B10A B11A C2A 0.7(2) . . . . ? B12A B10A B11A C2A -99.40(18) . . . . ? B9A B10A B11A C2A -62.3(2) . . . . ? B5A B10A B11A B6A -37.87(15) . . . . ? B12A B10A B11A B6A -138.02(17) . . . . ? B9A B10A B11A B6A -100.88(17) . . . . ? B6A B10A B11A B7A 100.47(17) . . . . ? B5A B10A B11A B7A 62.6(2) . . . . ? B12A B10A B11A B7A -37.54(16) . . . . ? B9A B10A B11A B7A -0.4(2) . . . . ? B6A B10A B11A B12A 138.02(17) . . . . ? B5A B10A B11A B12A 100.14(18) . . . . ? B9A B10A B11A B12A 37.13(15) . . . . ? C2A B7A B12A B11A 38.04(15) . . . . ? B3A B7A B12A B11A 100.64(17) . . . . ? B8A B7A B12A B11A 138.08(17) . . . . ? C2A B7A B12A B9A -63.0(2) . . . . ? B11A B7A B12A B9A -101.04(18) . . . . ? B3A B7A B12A B9A -0.4(2) . . . . ? B8A B7A B12A B9A 37.04(16) . . . . ? C2A B7A B12A B10A 0.7(2) . . . . ? B11A B7A B12A B10A -37.32(16) . . . . ? B3A B7A B12A B10A 63.3(2) . . . . ? B8A B7A B12A B10A 100.76(18) . . . . ? C2A B7A B12A B8A -100.04(17) . . . . ? B11A B7A B12A B8A -138.08(17) . . . . ? B3A B7A B12A B8A -37.44(15) . . . . ? C2A B11A B12A B7A -37.97(15) . . . . ? B6A B11A B12A B7A -100.43(18) . . . . ? B10A B11A B12A B7A -138.02(17) . . . . ? C2A B11A B12A B9A 62.6(2) . . . . ? B6A B11A B12A B9A 0.1(2) . . . . ? B7A B11A B12A B9A 100.55(18) . . . . ? B10A B11A B12A B9A -37.47(16) . . . . ? C2A B11A B12A B10A 100.05(17) . . . . ? B6A B11A B12A B10A 37.60(15) . . . . ? B7A B11A B12A B10A 138.02(17) . . . . ? C2A B11A B12A B8A -0.7(2) . . . . ? B6A B11A B12A B8A -63.1(2) . . . . ? B7A B11A B12A B8A 37.28(16) . . . . ? B10A B11A B12A B8A -100.74(18) . . . . ? B5A B9A B12A B7A 63.5(2) . . . . ? B8A B9A B12A B7A -36.99(16) . . . . ? B4A B9A B12A B7A 0.4(2) . . . . ? B10A B9A B12A B7A 100.54(18) . . . . ? B5A B9A B12A B11A 0.2(2) . . . . ? B8A B9A B12A B11A -100.32(18) . . . . ? B4A B9A B12A B11A -62.9(2) . . . . ? B10A B9A B12A B11A 37.21(16) . . . . ? B5A B9A B12A B10A -37.00(15) . . . . ? B8A B9A B12A B10A -137.53(17) . . . . ? B4A B9A B12A B10A -100.15(18) . . . . ? B5A B9A B12A B8A 100.53(18) . . . . ? B4A B9A B12A B8A 37.38(15) . . . . ? B10A B9A B12A B8A 137.53(17) . . . . ? B11A B10A B12A B7A 37.39(16) . . . . ? B6A B10A B12A B7A -0.1(2) . . . . ? B5A B10A B12A B7A -64.2(2) . . . . ? B9A B10A B12A B7A -100.92(18) . . . . ? B6A B10A B12A B11A -37.46(15) . . . . ? B5A B10A B12A B11A -101.61(18) . . . . ? B9A B10A B12A B11A -138.30(17) . . . . ? B11A B10A B12A B9A 138.30(17) . . . . ? B6A B10A B12A B9A 100.84(18) . . . . ? B5A B10A B12A B9A 36.70(16) . . . . ? B11A B10A B12A B8A 100.46(18) . . . . ? B6A B10A B12A B8A 63.0(2) . . . . ? B5A B10A B12A B8A -1.2(2) . . . . ? B9A B10A B12A B8A -37.85(16) . . . . ? B3A B8A B12A B7A 37.43(16) . . . . ? B4A B8A B12A B7A 101.08(18) . . . . ? B9A B8A B12A B7A 138.48(17) . . . . ? B3A B8A B12A B11A 0.1(2) . . . . ? B7A B8A B12A B11A -37.35(16) . . . . ? B4A B8A B12A B11A 63.7(2) . . . . ? B9A B8A B12A B11A 101.14(18) . . . . ? B3A B8A B12A B9A -101.05(18) . . . . ? B7A B8A B12A B9A -138.48(17) . . . . ? B4A B8A B12A B9A -37.40(16) . . . . ? B3A B8A B12A B10A -63.0(2) . . . . ? B7A B8A B12A B10A -100.42(18) . . . . ? B4A B8A B12A B10A 0.7(2) . . . . ? B9A B8A B12A B10A 38.06(16) . . . . ? B5A C1A C11A C12A 139.2(2) . . . . ? B4A C1A C11A C12A 65.5(3) . . . . ? B6A C1A C11A C12A -148.44(19) . . . . ? C2A C1A C11A C12A -79.6(2) . . . . ? B3A C1A C11A C12A -8.9(3) . . . . ? B5A C1A C11A C16A -35.8(3) . . . . ? B4A C1A C11A C16A -109.6(2) . . . . ? B6A C1A C11A C16A 36.5(3) . . . . ? C2A C1A C11A C16A 105.3(2) . . . . ? B3A C1A C11A C16A 176.00(17) . . . . ? C16A C11A C12A F12A 178.41(18) . . . . ? C1A C11A C12A F12A 3.0(3) . . . . ? C16A C11A C12A C13A -1.1(3) . . . . ? C1A C11A C12A C13A -176.51(19) . . . . ? F12A C12A C13A F13A 1.7(3) . . . . ? C11A C12A C13A F13A -178.75(18) . . . . ? F12A C12A C13A C14A -178.17(19) . . . . ? C11A C12A C13A C14A 1.4(3) . . . . ? F13A C13A C14A C15A 179.63(18) . . . . ? C12A C13A C14A C15A -0.5(3) . . . . ? F13A C13A C14A C17A -2.7(3) . . . . ? C12A C13A C14A C17A 177.2(2) . . . . ? C13A C14A C15A F15A 178.29(17) . . . . ? C17A C14A C15A F15A 0.5(3) . . . . ? C13A C14A C15A C16A -0.5(3) . . . . ? C17A C14A C15A C16A -178.26(19) . . . . ? F15A C15A C16A F16A -0.1(3) . . . . ? C14A C15A C16A F16A 178.69(18) . . . . ? F15A C15A C16A C11A -178.11(17) . . . . ? C14A C15A C16A C11A 0.7(3) . . . . ? C12A C11A C16A F16A -177.75(17) . . . . ? C1A C11A C16A F16A -2.2(3) . . . . ? C12A C11A C16A C15A 0.1(3) . . . . ? C1A C11A C16A C15A 175.72(18) . . . . ? B7A C2A C21A C22A 123.7(2) . . . . ? B11A C2A C21A C22A 50.5(3) . . . . ? B6A C2A C21A C22A -22.0(3) . . . . ? B3A C2A C21A C22A -163.87(18) . . . . ? C1A C2A C21A C22A -92.7(2) . . . . ? B7A C2A C21A C26A -49.5(3) . . . . ? B11A C2A C21A C26A -122.7(2) . . . . ? B6A C2A C21A C26A 164.75(18) . . . . ? B3A C2A C21A C26A 22.9(3) . . . . ? C1A C2A C21A C26A 94.1(2) . . . . ? C26A C21A C22A C23A -0.6(3) . . . . ? C2A C21A C22A C23A -173.89(18) . . . . ? C21A C22A C23A C24A 0.6(3) . . . . ? C22A C23A C24A C25A 0.0(3) . . . . ? C23A C24A C25A C26A -0.6(3) . . . . ? C24A C25A C26A C21A 0.6(3) . . . . ? C22A C21A C26A C25A 0.0(3) . . . . ? C2A C21A C26A C25A 173.30(18) . . . . ? C11B C1B C2B C21B -4.0(2) . . . . ? B4B C1B C2B C21B 144.84(17) . . . . ? B5B C1B C2B C21B -148.30(17) . . . . ? B6B C1B C2B C21B -109.24(18) . . . . ? B3B C1B C2B C21B 106.33(18) . . . . ? C11B C1B C2B B7B -149.43(17) . . . . ? B4B C1B C2B B7B -0.6(2) . . . . ? B5B C1B C2B B7B 66.27(19) . . . . ? B6B C1B C2B B7B 105.33(17) . . . . ? B3B C1B C2B B7B -39.09(15) . . . . ? C11B C1B C2B B11B 143.83(17) . . . . ? B4B C1B C2B B11B -67.33(18) . . . . ? B5B C1B C2B B11B -0.46(19) . . . . ? B6B C1B C2B B11B 38.59(15) . . . . ? B3B C1B C2B B11B -105.83(16) . . . . ? C11B C1B C2B B6B 105.24(19) . . . . ? B4B C1B C2B B6B -105.92(17) . . . . ? B5B C1B C2B B6B -39.06(15) . . . . ? B3B C1B C2B B6B -144.42(16) . . . . ? C11B C1B C2B B3B -110.34(19) . . . . ? B4B C1B C2B B3B 38.50(15) . . . . ? B5B C1B C2B B3B 105.37(17) . . . . ? B6B C1B C2B B3B 144.42(16) . . . . ? C21B C2B B3B C1B -109.42(17) . . . . ? B7B C2B B3B C1B 137.69(16) . . . . ? B11B C2B B3B C1B 100.63(16) . . . . ? B6B C2B B3B C1B 33.08(14) . . . . ? C21B C2B B3B B8B 151.61(16) . . . . ? B7B C2B B3B B8B 38.72(15) . . . . ? B11B C2B B3B B8B 1.7(2) . . . . ? B6B C2B B3B B8B -65.88(18) . . . . ? C1B C2B B3B B8B -98.96(16) . . . . ? C21B C2B B3B B7B 112.89(18) . . . . ? B11B C2B B3B B7B -37.06(15) . . . . ? B6B C2B B3B B7B -104.61(17) . . . . ? C1B C2B B3B B7B -137.69(16) . . . . ? C21B C2B B3B B4B -145.46(16) . . . . ? B7B C2B B3B B4B 101.65(17) . . . . ? B11B C2B B3B B4B 64.60(18) . . . . ? B6B C2B B3B B4B -3.0(2) . . . . ? C1B C2B B3B B4B -36.04(13) . . . . ? C11B C1B B3B C2B 109.36(18) . . . . ? B4B C1B B3B C2B -138.29(16) . . . . ? B5B C1B B3B C2B -99.98(16) . . . . ? B6B C1B B3B C2B -32.26(14) . . . . ? C11B C1B B3B B8B -151.28(16) . . . . ? B4B C1B B3B B8B -38.93(15) . . . . ? B5B C1B B3B B8B -0.6(2) . . . . ? C2B C1B B3B B8B 99.36(16) . . . . ? B6B C1B B3B B8B 67.10(18) . . . . ? C11B C1B B3B B7B 146.00(17) . . . . ? B4B C1B B3B B7B -101.66(17) . . . . ? B5B C1B B3B B7B -63.35(19) . . . . ? C2B C1B B3B B7B 36.64(14) . . . . ? B6B C1B B3B B7B 4.4(2) . . . . ? C11B C1B B3B B4B -112.34(19) . . . . ? B5B C1B B3B B4B 38.31(15) . . . . ? C2B C1B B3B B4B 138.29(16) . . . . ? B6B C1B B3B B4B 106.03(17) . . . . ? C11B C1B B4B B3B 110.65(19) . . . . ? B5B C1B B4B B3B -139.84(16) . . . . ? C2B C1B B4B B3B -37.57(14) . . . . ? B6B C1B B4B B3B -101.63(16) . . . . ? C11B C1B B4B B5B -109.51(19) . . . . ? C2B C1B B4B B5B 102.27(16) . . . . ? B6B C1B B4B B5B 38.21(15) . . . . ? B3B C1B B4B B5B 139.84(16) . . . . ? C11B C1B B4B B8B 149.49(17) . . . . ? B5B C1B B4B B8B -100.99(17) . . . . ? C2B C1B B4B B8B 1.3(2) . . . . ? B6B C1B B4B B8B -62.78(19) . . . . ? B3B C1B B4B B8B 38.85(15) . . . . ? C11B C1B B4B B9B -147.96(17) . . . . ? B5B C1B B4B B9B -38.44(14) . . . . ? C2B C1B B4B B9B 63.83(18) . . . . ? B6B C1B B4B B9B -0.2(2) . . . . ? B3B C1B B4B B9B 101.39(16) . . . . ? C2B B3B B4B C1B 36.80(14) . . . . ? B8B B3B B4B C1B 135.74(17) . . . . ? B7B B3B B4B C1B 98.15(16) . . . . ? C2B B3B B4B B5B 1.4(2) . . . . ? C1B B3B B4B B5B -35.39(14) . . . . ? B8B B3B B4B B5B 100.34(17) . . . . ? B7B B3B B4B B5B 62.76(19) . . . . ? C2B B3B B4B B8B -98.94(17) . . . . ? C1B B3B B4B B8B -135.74(17) . . . . ? B7B B3B B4B B8B -37.58(15) . . . . ? C2B B3B B4B B9B -61.19(18) . . . . ? C1B B3B B4B B9B -97.99(17) . . . . ? B8B B3B B4B B9B 37.75(15) . . . . ? B7B B3B B4B B9B 0.2(2) . . . . ? C11B C1B B5B B9B 152.20(16) . . . . ? B4B C1B B5B B9B 39.18(15) . . . . ? C2B C1B B5B B9B -63.26(18) . . . . ? B6B C1B B5B B9B -100.92(17) . . . . ? B3B C1B B5B B9B 1.2(2) . . . . ? C11B C1B B5B B10B -144.72(17) . . . . ? B4B C1B B5B B10B 102.26(17) . . . . ? C2B C1B B5B B10B -0.2(2) . . . . ? B6B C1B B5B B10B -37.84(15) . . . . ? B3B C1B B5B B10B 64.24(19) . . . . ? C11B C1B B5B B4B 113.02(19) . . . . ? C2B C1B B5B B4B -102.44(16) . . . . ? B6B C1B B5B B4B -140.10(16) . . . . ? B3B C1B B5B B4B -38.02(15) . . . . ? C11B C1B B5B B6B -106.88(19) . . . . ? B4B C1B B5B B6B 140.10(16) . . . . ? C2B C1B B5B B6B 37.66(14) . . . . ? B3B C1B B5B B6B 102.08(16) . . . . ? B3B B4B B5B C1B 35.93(14) . . . . ? B8B B4B B5B C1B 98.81(16) . . . . ? B9B B4B B5B C1B 135.81(16) . . . . ? C1B B4B B5B B9B -135.81(16) . . . . ? B3B B4B B5B B9B -99.88(17) . . . . ? B8B B4B B5B B9B -37.01(15) . . . . ? C1B B4B B5B B10B -98.01(16) . . . . ? B3B B4B B5B B10B -62.08(19) . . . . ? B8B B4B B5B B10B 0.8(2) . . . . ? B9B B4B B5B B10B 37.80(15) . . . . ? C1B B4B B5B B6B -35.43(14) . . . . ? B3B B4B B5B B6B 0.5(2) . . . . ? B8B B4B B5B B6B 63.38(19) . . . . ? B9B B4B B5B B6B 100.39(17) . . . . ? C21B C2B B6B C1B 108.48(18) . . . . ? B7B C2B B6B C1B -100.57(16) . . . . ? B11B C2B B6B C1B -138.30(15) . . . . ? B3B C2B B6B C1B -33.05(14) . . . . ? C21B C2B B6B B10B -152.53(16) . . . . ? B7B C2B B6B B10B -1.6(2) . . . . ? B11B C2B B6B B10B -39.30(15) . . . . ? C1B C2B B6B B10B 99.00(16) . . . . ? B3B C2B B6B B10B 65.95(19) . . . . ? C21B C2B B6B B11B -113.22(18) . . . . ? B7B C2B B6B B11B 37.74(16) . . . . ? C1B C2B B6B B11B 138.30(15) . . . . ? B3B C2B B6B B11B 105.26(17) . . . . ? C21B C2B B6B B5B 144.78(17) . . . . ? B7B C2B B6B B5B -64.26(19) . . . . ? B11B C2B B6B B5B -102.00(17) . . . . ? C1B C2B B6B B5B 36.31(13) . . . . ? B3B C2B B6B B5B 3.3(2) . . . . ? C11B C1B B6B C2B -110.87(17) . . . . ? B4B C1B B6B C2B 99.65(16) . . . . ? B5B C1B B6B C2B 137.91(16) . . . . ? B3B C1B B6B C2B 32.44(14) . . . . ? C11B C1B B6B B10B 149.25(16) . . . . ? B4B C1B B6B B10B -0.2(2) . . . . ? B5B C1B B6B B10B 38.04(15) . . . . ? C2B C1B B6B B10B -99.88(16) . . . . ? B3B C1B B6B B10B -67.44(18) . . . . ? C11B C1B B6B B11B -147.47(16) . . . . ? B4B C1B B6B B11B 63.06(19) . . . . ? B5B C1B B6B B11B 101.32(17) . . . . ? C2B C1B B6B B11B -36.59(14) . . . . ? B3B C1B B6B B11B -4.2(2) . . . . ? C11B C1B B6B B5B 111.21(18) . . . . ? B4B C1B B6B B5B -38.26(15) . . . . ? C2B C1B B6B B5B -137.91(16) . . . . ? B3B C1B B6B B5B -105.48(17) . . . . ? C1B B5B B6B C2B -37.28(14) . . . . ? B9B B5B B6B C2B 61.55(19) . . . . ? B10B B5B B6B C2B 99.42(17) . . . . ? B4B B5B B6B C2B -2.2(2) . . . . ? B9B B5B B6B C1B 98.84(17) . . . . ? B10B B5B B6B C1B 136.70(17) . . . . ? B4B B5B B6B C1B 35.04(14) . . . . ? C1B B5B B6B B10B -136.70(17) . . . . ? B9B B5B B6B B10B -37.86(15) . . . . ? B4B B5B B6B B10B -101.65(17) . . . . ? C1B B5B B6B B11B -99.22(17) . . . . ? B9B B5B B6B B11B -0.4(2) . . . . ? B10B B5B B6B B11B 37.48(15) . . . . ? B4B B5B B6B B11B -64.18(19) . . . . ? C21B C2B B7B B12B 151.82(17) . . . . ? B11B C2B B7B B12B 39.05(15) . . . . ? B6B C2B B7B B12B 1.5(2) . . . . ? C1B C2B B7B B12B -63.76(18) . . . . ? B3B C2B B7B B12B -102.18(17) . . . . ? C21B C2B B7B B11B 112.77(19) . . . . ? B6B C2B B7B B11B -37.53(15) . . . . ? C1B C2B B7B B11B -102.82(16) . . . . ? B3B C2B B7B B11B -141.24(16) . . . . ? C21B C2B B7B B3B -105.99(19) . . . . ? B11B C2B B7B B3B 141.24(16) . . . . ? B6B C2B B7B B3B 103.71(17) . . . . ? C1B C2B B7B B3B 38.42(14) . . . . ? C21B C2B B7B B8B -144.78(17) . . . . ? B11B C2B B7B B8B 102.45(17) . . . . ? B6B C2B B7B B8B 64.9(2) . . . . ? C1B C2B B7B B8B -0.4(2) . . . . ? B3B C2B B7B B8B -38.78(15) . . . . ? C1B B3B B7B C2B -37.29(14) . . . . ? B8B B3B B7B C2B -135.97(16) . . . . ? B4B B3B B7B C2B -98.32(16) . . . . ? C2B B3B B7B B12B 98.33(17) . . . . ? C1B B3B B7B B12B 61.04(19) . . . . ? B8B B3B B7B B12B -37.64(16) . . . . ? B4B B3B B7B B12B 0.0(2) . . . . ? C2B B3B B7B B11B 34.40(14) . . . . ? C1B B3B B7B B11B -2.9(2) . . . . ? B8B B3B B7B B11B -101.57(18) . . . . ? B4B B3B B7B B11B -63.92(19) . . . . ? C2B B3B B7B B8B 135.97(16) . . . . ? C1B B3B B7B B8B 98.68(16) . . . . ? B4B B3B B7B B8B 37.65(15) . . . . ? C2B B3B B8B B7B -37.89(14) . . . . ? C1B B3B B8B B7B -100.17(16) . . . . ? B4B B3B B8B B7B -138.06(17) . . . . ? C2B B3B B8B B4B 100.17(16) . . . . ? C1B B3B B8B B4B 37.89(14) . . . . ? B7B B3B B8B B4B 138.06(17) . . . . ? C2B B3B B8B B9B 62.11(19) . . . . ? C1B B3B B8B B9B -0.2(2) . . . . ? B7B B3B B8B B9B 100.00(18) . . . . ? B4B B3B B8B B9B -38.06(15) . . . . ? C2B B3B B8B B12B -0.87(19) . . . . ? C1B B3B B8B B12B -63.14(18) . . . . ? B7B B3B B8B B12B 37.03(15) . . . . ? B4B B3B B8B B12B -101.04(17) . . . . ? C2B B7B B8B B3B 38.74(15) . . . . ? B12B B7B B8B B3B 138.28(17) . . . . ? B11B B7B B8B B3B 100.80(17) . . . . ? C2B B7B B8B B4B 1.1(2) . . . . ? B12B B7B B8B B4B 100.69(18) . . . . ? B11B B7B B8B B4B 63.2(2) . . . . ? B3B B7B B8B B4B -37.60(15) . . . . ? C2B B7B B8B B9B -62.4(2) . . . . ? B12B B7B B8B B9B 37.11(15) . . . . ? B11B B7B B8B B9B -0.4(2) . . . . ? B3B B7B B8B B9B -101.18(17) . . . . ? C2B B7B B8B B12B -99.54(17) . . . . ? B11B B7B B8B B12B -37.48(15) . . . . ? B3B B7B B8B B12B -138.28(17) . . . . ? C1B B4B B8B B3B -39.05(15) . . . . ? B5B B4B B8B B3B -100.74(17) . . . . ? B9B B4B B8B B3B -137.51(17) . . . . ? C1B B4B B8B B7B -1.5(2) . . . . ? B3B B4B B8B B7B 37.56(15) . . . . ? B5B B4B B8B B7B -63.2(2) . . . . ? B9B B4B B8B B7B -99.95(18) . . . . ? C1B B4B B8B B9B 98.46(17) . . . . ? B3B B4B B8B B9B 137.51(17) . . . . ? B5B B4B B8B B9B 36.76(15) . . . . ? C1B B4B B8B B12B 61.47(19) . . . . ? B3B B4B B8B B12B 100.52(17) . . . . ? B5B B4B B8B B12B -0.2(2) . . . . ? B9B B4B B8B B12B -36.99(15) . . . . ? C1B B5B B9B B12B 62.6(2) . . . . ? B10B B5B B9B B12B -37.16(16) . . . . ? B4B B5B B9B B12B 100.88(18) . . . . ? B6B B5B B9B B12B 0.2(2) . . . . ? C1B B5B B9B B10B 99.78(17) . . . . ? B4B B5B B9B B10B 138.05(16) . . . . ? B6B B5B B9B B10B 37.35(15) . . . . ? C1B B5B B9B B8B -1.2(2) . . . . ? B10B B5B B9B B8B -100.99(17) . . . . ? B4B B5B B9B B8B 37.06(15) . . . . ? B6B B5B B9B B8B -63.6(2) . . . . ? C1B B5B B9B B4B -38.27(14) . . . . ? B10B B5B B9B B4B -138.05(16) . . . . ? B6B B5B B9B B4B -100.70(17) . . . . ? B3B B8B B9B B5B 0.9(2) . . . . ? B7B B8B B9B B5B 64.2(2) . . . . ? B4B B8B B9B B5B -37.17(15) . . . . ? B12B B8B B9B B5B 101.30(18) . . . . ? B3B B8B B9B B12B -100.44(17) . . . . ? B7B B8B B9B B12B -37.06(15) . . . . ? B4B B8B B9B B12B -138.47(17) . . . . ? B3B B8B B9B B10B -62.7(2) . . . . ? B7B B8B B9B B10B 0.7(2) . . . . ? B4B B8B B9B B10B -100.73(17) . . . . ? B12B B8B B9B B10B 37.73(15) . . . . ? B3B B8B B9B B4B 38.03(15) . . . . ? B7B B8B B9B B4B 101.40(17) . . . . ? B12B B8B B9B B4B 138.47(17) . . . . ? C1B B4B B9B B5B 38.14(14) . . . . ? B3B B4B B9B B5B 100.90(17) . . . . ? B8B B4B B9B B5B 138.48(17) . . . . ? C1B B4B B9B B12B -63.02(19) . . . . ? B3B B4B B9B B12B -0.3(2) . . . . ? B5B B4B B9B B12B -101.16(18) . . . . ? B8B B4B B9B B12B 37.32(15) . . . . ? C1B B4B B9B B10B 0.6(2) . . . . ? B3B B4B B9B B10B 63.35(19) . . . . ? B5B B4B B9B B10B -37.55(15) . . . . ? B8B B4B B9B B10B 100.93(17) . . . . ? C1B B4B B9B B8B -100.34(16) . . . . ? B3B B4B B9B B8B -37.59(15) . . . . ? B5B B4B B9B B8B -138.48(17) . . . . ? C2B B6B B10B B11B 38.55(14) . . . . ? C1B B6B B10B B11B 101.31(16) . . . . ? B5B B6B B10B B11B 138.43(17) . . . . ? C2B B6B B10B B5B -99.88(17) . . . . ? C1B B6B B10B B5B -37.12(14) . . . . ? B11B B6B B10B B5B -138.43(17) . . . . ? C2B B6B B10B B9B -62.17(19) . . . . ? C1B B6B B10B B9B 0.6(2) . . . . ? B11B B6B B10B B9B -100.72(18) . . . . ? B5B B6B B10B B9B 37.71(15) . . . . ? C2B B6B B10B B12B 0.9(2) . . . . ? C1B B6B B10B B12B 63.71(18) . . . . ? B11B B6B B10B B12B -37.60(15) . . . . ? B5B B6B B10B B12B 100.83(18) . . . . ? C1B B5B B10B B6B 37.99(15) . . . . ? B9B B5B B10B B6B 137.59(17) . . . . ? B4B B5B B10B B6B 99.69(17) . . . . ? C1B B5B B10B B11B 0.7(2) . . . . ? B9B B5B B10B B11B 100.33(18) . . . . ? B4B B5B B10B B11B 62.4(2) . . . . ? B6B B5B B10B B11B -37.26(15) . . . . ? C1B B5B B10B B9B -99.60(17) . . . . ? B4B B5B B10B B9B -37.90(15) . . . . ? B6B B5B B10B B9B -137.59(17) . . . . ? C1B B5B B10B B12B -62.76(19) . . . . ? B9B B5B B10B B12B 36.84(15) . . . . ? B4B B5B B10B B12B -1.1(2) . . . . ? B6B B5B B10B B12B -100.75(17) . . . . ? B5B B9B B10B B6B -38.28(15) . . . . ? B12B B9B B10B B6B 100.33(17) . . . . ? B8B B9B B10B B6B 62.5(2) . . . . ? B4B B9B B10B B6B -0.7(2) . . . . ? B5B B9B B10B B11B -101.52(17) . . . . ? B12B B9B B10B B11B 37.09(15) . . . . ? B8B B9B B10B B11B -0.7(2) . . . . ? B4B B9B B10B B11B -63.99(19) . . . . ? B12B B9B B10B B5B 138.61(17) . . . . ? B8B B9B B10B B5B 100.81(17) . . . . ? B4B B9B B10B B5B 37.53(15) . . . . ? B5B B9B B10B B12B -138.61(17) . . . . ? B8B B9B B10B B12B -37.80(15) . . . . ? B4B B9B B10B B12B -101.08(17) . . . . ? C21B C2B B11B B6B 108.48(19) . . . . ? B7B C2B B11B B6B -140.31(16) . . . . ? C1B C2B B11B B6B -38.02(14) . . . . ? B3B C2B B11B B6B -103.42(16) . . . . ? C21B C2B B11B B7B -111.21(19) . . . . ? B6B C2B B11B B7B 140.31(16) . . . . ? C1B C2B B11B B7B 102.29(16) . . . . ? B3B C2B B11B B7B 36.90(15) . . . . ? C21B C2B B11B B10B 147.40(17) . . . . ? B7B C2B B11B B10B -101.39(17) . . . . ? B6B C2B B11B B10B 38.92(15) . . . . ? C1B C2B B11B B10B 0.90(19) . . . . ? B3B C2B B11B B10B -64.49(19) . . . . ? C21B C2B B11B B12B -149.86(17) . . . . ? B7B C2B B11B B12B -38.65(15) . . . . ? B6B C2B B11B B12B 101.66(17) . . . . ? C1B C2B B11B B12B 63.64(18) . . . . ? B3B C2B B11B B12B -1.8(2) . . . . ? C1B B6B B11B C2B 37.16(14) . . . . ? B10B B6B B11B C2B 135.60(16) . . . . ? B5B B6B B11B C2B 98.34(17) . . . . ? C2B B6B B11B B7B -34.93(14) . . . . ? C1B B6B B11B B7B 2.2(2) . . . . ? B10B B6B B11B B7B 100.67(18) . . . . ? B5B B6B B11B B7B 63.41(19) . . . . ? C2B B6B B11B B10B -135.60(16) . . . . ? C1B B6B B11B B10B -98.44(17) . . . . ? B5B B6B B11B B10B -37.25(15) . . . . ? C2B B6B B11B B12B -97.91(17) . . . . ? C1B B6B B11B B12B -60.75(19) . . . . ? B10B B6B B11B B12B 37.68(16) . . . . ? B5B B6B B11B B12B 0.4(2) . . . . ? B12B B7B B11B C2B -135.83(16) . . . . ? B3B B7B B11B C2B -34.74(14) . . . . ? B8B B7B B11B C2B -98.23(16) . . . . ? C2B B7B B11B B6B 35.16(14) . . . . ? B12B B7B B11B B6B -100.67(17) . . . . ? B3B B7B B11B B6B 0.4(2) . . . . ? B8B B7B B11B B6B -63.1(2) . . . . ? C2B B7B B11B B10B 98.17(16) . . . . ? B12B B7B B11B B10B -37.66(15) . . . . ? B3B B7B B11B B10B 63.4(2) . . . . ? B8B B7B B11B B10B -0.1(2) . . . . ? C2B B7B B11B B12B 135.83(16) . . . . ? B3B B7B B11B B12B 101.09(17) . . . . ? B8B B7B B11B B12B 37.60(15) . . . . ? B6B B10B B11B C2B -38.72(15) . . . . ? B5B B10B B11B C2B -1.0(2) . . . . ? B9B B10B B11B C2B 62.11(19) . . . . ? B12B B10B B11B C2B 99.10(17) . . . . ? B5B B10B B11B B6B 37.72(16) . . . . ? B9B B10B B11B B6B 100.84(17) . . . . ? B12B B10B B11B B6B 137.83(17) . . . . ? B6B B10B B11B B7B -100.35(17) . . . . ? B5B B10B B11B B7B -62.6(2) . . . . ? B9B B10B B11B B7B 0.5(2) . . . . ? B12B B10B B11B B7B 37.47(15) . . . . ? B6B B10B B11B B12B -137.83(17) . . . . ? B5B B10B B11B B12B -100.11(18) . . . . ? B9B B10B B11B B12B -36.99(16) . . . . ? B4B C1B C11B C16B -62.8(3) . . . . ? B5B C1B C11B C16B -137.24(19) . . . . ? C2B C1B C11B C16B 82.1(2) . . . . ? B6B C1B C11B C16B 150.62(18) . . . . ? B3B C1B C11B C16B 11.4(3) . . . . ? B4B C1B C11B C12B 112.8(2) . . . . ? B5B C1B C11B C12B 38.4(3) . . . . ? C2B C1B C11B C12B -102.3(2) . . . . ? B6B C1B C11B C12B -33.8(2) . . . . ? B3B C1B C11B C12B -173.05(16) . . . . ? C2B B7B B12B B9B 62.6(2) . . . . ? B11B B7B B12B B9B 101.01(18) . . . . ? B3B B7B B12B B9B -0.2(2) . . . . ? B8B B7B B12B B9B -37.47(16) . . . . ? C2B B7B B12B B11B -38.39(14) . . . . ? B3B B7B B12B B11B -101.18(17) . . . . ? B8B B7B B12B B11B -138.49(17) . . . . ? C2B B7B B12B B10B -0.9(2) . . . . ? B11B B7B B12B B10B 37.53(15) . . . . ? B3B B7B B12B B10B -63.7(2) . . . . ? B8B B7B B12B B10B -100.96(17) . . . . ? C2B B7B B12B B8B 100.10(17) . . . . ? B11B B7B B12B B8B 138.49(17) . . . . ? B3B B7B B12B B8B 37.30(15) . . . . ? B5B B9B B12B B7B -63.4(2) . . . . ? B10B B9B B12B B7B -100.50(18) . . . . ? B8B B9B B12B B7B 37.38(15) . . . . ? B4B B9B B12B B7B 0.3(2) . . . . ? B5B B9B B12B B11B 0.1(2) . . . . ? B10B B9B B12B B11B -37.07(15) . . . . ? B8B B9B B12B B11B 100.81(18) . . . . ? B4B B9B B12B B11B 63.7(2) . . . . ? B5B B9B B12B B10B 37.15(16) . . . . ? B8B B9B B12B B10B 137.88(17) . . . . ? B4B B9B B12B B10B 100.77(17) . . . . ? B5B B9B B12B B8B -100.73(18) . . . . ? B10B B9B B12B B8B -137.88(17) . . . . ? B4B B9B B12B B8B -37.11(15) . . . . ? C2B B11B B12B B7B 38.20(14) . . . . ? B6B B11B B12B B7B 100.35(17) . . . . ? B10B B11B B12B B7B 137.85(17) . . . . ? C2B B11B B12B B9B -62.46(19) . . . . ? B6B B11B B12B B9B -0.3(2) . . . . ? B7B B11B B12B B9B -100.66(18) . . . . ? B10B B11B B12B B9B 37.19(15) . . . . ? C2B B11B B12B B10B -99.65(16) . . . . ? B6B B11B B12B B10B -37.50(15) . . . . ? B7B B11B B12B B10B -137.85(17) . . . . ? C2B B11B B12B B8B 1.1(2) . . . . ? B6B B11B B12B B8B 63.3(2) . . . . ? B7B B11B B12B B8B -37.09(15) . . . . ? B10B B11B B12B B8B 100.76(17) . . . . ? B6B B10B B12B B7B -0.1(2) . . . . ? B11B B10B B12B B7B -37.58(15) . . . . ? B5B B10B B12B B7B 64.2(2) . . . . ? B9B B10B B12B B7B 100.94(18) . . . . ? B6B B10B B12B B9B -101.00(17) . . . . ? B11B B10B B12B B9B -138.51(17) . . . . ? B5B B10B B12B B9B -36.76(15) . . . . ? B6B B10B B12B B11B 37.52(15) . . . . ? B5B B10B B12B B11B 101.75(17) . . . . ? B9B B10B B12B B11B 138.51(17) . . . . ? B6B B10B B12B B8B -63.31(19) . . . . ? B11B B10B B12B B8B -100.83(17) . . . . ? B5B B10B B12B B8B 0.9(2) . . . . ? B9B B10B B12B B8B 37.68(15) . . . . ? B3B B8B B12B B7B -37.27(15) . . . . ? B4B B8B B12B B7B -100.85(17) . . . . ? B9B B8B B12B B7B -138.11(17) . . . . ? B3B B8B B12B B9B 100.84(17) . . . . ? B7B B8B B12B B9B 138.11(17) . . . . ? B4B B8B B12B B9B 37.26(15) . . . . ? B3B B8B B12B B11B -0.1(2) . . . . ? B7B B8B B12B B11B 37.12(15) . . . . ? B4B B8B B12B B11B -63.73(19) . . . . ? B9B B8B B12B B11B -100.99(17) . . . . ? B3B B8B B12B B10B 63.14(19) . . . . ? B7B B8B B12B B10B 100.42(17) . . . . ? B4B B8B B12B B10B -0.4(2) . . . . ? B9B B8B B12B B10B -37.69(15) . . . . ? C16B C11B C12B F12B 175.55(16) . . . . ? C1B C11B C12B F12B -0.5(3) . . . . ? C16B C11B C12B C13B -1.7(3) . . . . ? C1B C11B C12B C13B -177.76(18) . . . . ? F12B C12B C13B F13B 1.7(3) . . . . ? C11B C12B C13B F13B 179.11(17) . . . . ? F12B C12B C13B C14B -176.65(17) . . . . ? C11B C12B C13B C14B 0.8(3) . . . . ? F13B C13B C14B C15B -178.00(17) . . . . ? C12B C13B C14B C15B 0.3(3) . . . . ? F13B C13B C14B C17B -0.1(3) . . . . ? C12B C13B C14B C17B 178.19(19) . . . . ? C13B C14B C15B F15B 179.05(17) . . . . ? C17B C14B C15B F15B 1.2(3) . . . . ? C13B C14B C15B C16B -0.3(3) . . . . ? C17B C14B C15B C16B -178.14(19) . . . . ? F15B C15B C16B F16B -1.2(3) . . . . ? C14B C15B C16B F16B 178.18(17) . . . . ? F15B C15B C16B C11B 179.86(17) . . . . ? C14B C15B C16B C11B -0.8(3) . . . . ? C12B C11B C16B F16B -177.17(17) . . . . ? C1B C11B C16B F16B -1.3(3) . . . . ? C12B C11B C16B C15B 1.7(3) . . . . ? C1B C11B C16B C15B 177.62(18) . . . . ? B7B C2B C21B C26B 32.3(3) . . . . ? B11B C2B C21B C26B 107.3(2) . . . . ? B6B C2B C21B C26B -179.38(17) . . . . ? C1B C2B C21B C26B -109.0(2) . . . . ? B3B C2B C21B C26B -39.7(2) . . . . ? B7B C2B C21B C22B -145.19(19) . . . . ? B11B C2B C21B C22B -70.2(2) . . . . ? B6B C2B C21B C22B 3.2(3) . . . . ? C1B C2B C21B C22B 73.5(2) . . . . ? B3B C2B C21B C22B 142.83(18) . . . . ? C26B C21B C22B C23B 1.0(3) . . . . ? C2B C21B C22B C23B 178.48(18) . . . . ? C21B C22B C23B C24B -1.9(3) . . . . ? C22B C23B C24B C25B 1.3(3) . . . . ? C23B C24B C25B C26B 0.2(3) . . . . ? C24B C25B C26B C21B -1.1(3) . . . . ? C22B C21B C26B C25B 0.5(3) . . . . ? C2B C21B C26B C25B -177.02(19) . . . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.220 _refine_diff_density_min -0.254 _refine_diff_density_rms 0.047 # Attachment '- 5.cif' data_x82696 _database_code_depnum_ccdc_archive 'CCDC 805461' #TrackingRef '- 5.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; 2009-03-18 # Formatted by publCIF ; _chemical_name_common x82839 _chemical_melting_point ? _chemical_formula_moiety 'C15 H15 B10 F7' _chemical_formula_sum 'C15 H15 B10 F7' _chemical_formula_weight 436.37 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.1669(11) _cell_length_b 10.7348(15) _cell_length_c 13.205(2) _cell_angle_alpha 101.887(5) _cell_angle_beta 98.662(5) _cell_angle_gamma 91.230(5) _cell_volume 981.3(3) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 42 _cell_measurement_theta_min 3.38 _cell_measurement_theta_max 19.13 _exptl_crystal_description PLATE _exptl_crystal_colour colourless _exptl_crystal_size_max 0.78 _exptl_crystal_size_mid 0.34 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.477 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 436 _exptl_absorpt_coefficient_mu 0.124 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5777 _exptl_absorpt_correction_T_max 0.9780 _exptl_absorpt_process_details 'TWINABS (Sheldrick, 2008)' _exptl_special_details ; 2009-03-18 # Formatted by publCIF ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 4547 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0480 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.24 _diffrn_reflns_theta_max 28.33 _reflns_number_total 4547 _reflns_number_gt 3008 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+1.4809P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4547 _refine_ls_number_parameters 339 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.1034 _refine_ls_R_factor_gt 0.0614 _refine_ls_wR_factor_ref 0.1662 _refine_ls_wR_factor_gt 0.1414 _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_restrained_S_all 1.027 _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 0.6930(4) 0.6283(3) 0.6944(2) 0.0250(6) Uani 1 1 d . A . C2 C 0.7610(5) 0.7056(3) 0.8230(2) 0.0405(9) Uani 1 1 d . . . B3 B 0.5248(5) 0.6635(4) 0.7764(3) 0.0347(8) Uani 1 1 d . A . H3 H 0.4153 0.7349 0.7670 0.042 Uiso 1 1 calc R . . B4 B 0.5187(5) 0.5147(3) 0.6866(3) 0.0258(7) Uani 1 1 d . . . H4 H 0.4031 0.4862 0.6177 0.031 Uiso 1 1 calc R A . B5 B 0.7548(5) 0.4732(3) 0.6786(3) 0.0290(7) Uani 1 1 d . A . H5 H 0.7958 0.4175 0.6045 0.035 Uiso 1 1 calc R . . B6 B 0.9070(5) 0.5961(4) 0.7638(3) 0.0403(9) Uani 1 1 d . A . H6 H 1.0484 0.6229 0.7458 0.048 Uiso 1 1 calc R . . B7 B 0.6317(7) 0.6431(4) 0.9009(3) 0.0492(12) Uani 1 1 d . A . H7 H 0.5919 0.7005 0.9747 0.059 Uiso 1 1 calc R . . B8 B 0.4774(5) 0.5208(4) 0.8165(3) 0.0372(9) Uani 1 1 d . A . H8 H 0.3343 0.4961 0.8335 0.045 Uiso 1 1 calc R . . B9 B 0.6230(5) 0.4029(3) 0.7573(3) 0.0299(7) Uani 1 1 d . A . H9 H 0.5774 0.2991 0.7353 0.036 Uiso 1 1 calc R . . B10 B 0.8621(5) 0.4550(3) 0.8054(3) 0.0354(8) Uani 1 1 d . . . H10 H 0.9753 0.3863 0.8157 0.043 Uiso 1 1 calc R A . B11 B 0.8670(7) 0.6020(4) 0.8934(3) 0.0493(12) Uani 1 1 d . A . H11 H 0.9830 0.6319 0.9618 0.059 Uiso 1 1 calc R . . B12 B 0.6891(6) 0.4812(3) 0.8904(3) 0.0352(8) Uani 1 1 d . A . H12 H 0.6856 0.4300 0.9560 0.042 Uiso 1 1 calc R . . C11 C 0.7015(4) 0.6992(2) 0.6074(2) 0.0238(6) Uani 1 1 d . . . C12 C 0.5463(3) 0.7612(3) 0.5664(2) 0.0216(6) Uani 1 1 d . A . F12 F 0.3796(2) 0.75581(16) 0.59913(13) 0.0270(4) Uani 1 1 d . . . C13 C 0.5529(4) 0.8261(3) 0.4867(2) 0.0221(6) Uani 1 1 d . . . F13 F 0.3954(2) 0.88085(16) 0.45402(12) 0.0265(4) Uani 1 1 d . A . C14 C 0.7141(4) 0.8350(3) 0.4426(2) 0.0247(6) Uani 1 1 d . A . C15 C 0.8661(4) 0.7702(3) 0.4796(3) 0.0313(7) Uani 1 1 d . . . F15 F 1.0245(2) 0.77105(18) 0.43746(17) 0.0437(5) Uani 1 1 d . A . C16 C 0.8587(4) 0.7032(3) 0.5568(3) 0.0320(7) Uani 1 1 d . A . F16 F 1.0123(2) 0.63858(19) 0.57919(18) 0.0482(6) Uani 1 1 d . . . C17 C 0.7344(4) 0.9034(3) 0.3562(2) 0.0300(6) Uani 1 1 d . . . F17 F 0.7685(3) 0.82235(18) 0.27029(16) 0.0443(5) Uani 1 1 d . A . F18 F 0.5809(2) 0.96311(17) 0.32765(14) 0.0352(4) Uani 1 1 d . A . F19 F 0.8784(2) 0.99144(17) 0.38471(16) 0.0403(5) Uani 1 1 d . A . C21 C 0.8430(8) 0.8431(5) 0.8382(3) 0.0303(10) Uani 0.797(5) 1 d P A -1 C22 C 0.7198(7) 0.9413(4) 0.8329(3) 0.0446(12) Uani 0.797(5) 1 d P A -1 H22 H 0.5873 0.9221 0.8164 0.053 Uiso 0.797(5) 1 calc PR A -1 C23 C 0.7900(11) 1.0676(4) 0.8516(4) 0.0570(17) Uani 0.797(5) 1 d P A -1 H23 H 0.7053 1.1339 0.8477 0.068 Uiso 0.797(5) 1 calc PR A -1 C24 C 0.9824(10) 1.0963(5) 0.8759(3) 0.0505(15) Uani 0.797(5) 1 d P A -1 H24 H 1.0307 1.1821 0.8882 0.061 Uiso 0.797(5) 1 calc PR A -1 C25 C 1.1029(8) 0.9998(4) 0.8821(3) 0.0467(13) Uani 0.797(5) 1 d P A -1 H25 H 1.2351 1.0197 0.9001 0.056 Uiso 0.797(5) 1 calc PR A -1 C26 C 1.0353(7) 0.8737(4) 0.8627(3) 0.0357(10) Uani 0.797(5) 1 d P A -1 H26 H 1.1214 0.8081 0.8662 0.043 Uiso 0.797(5) 1 calc PR A -1 C21A C 0.740(2) 0.8489(13) 0.8701(11) 0.022(3) Uani 0.203(5) 1 d P A -2 C22A C 0.603(2) 0.9193(14) 0.9257(13) 0.032(4) Uani 0.203(5) 1 d P A -2 H22A H 0.4992 0.8763 0.9437 0.039 Uiso 0.203(5) 1 calc PR A -2 C23A C 0.625(2) 1.0484(16) 0.9512(14) 0.040(4) Uani 0.203(5) 1 d P A -2 H23A H 0.5375 1.0943 0.9895 0.048 Uiso 0.203(5) 1 calc PR A -2 C24A C 0.769(2) 1.1168(15) 0.9247(13) 0.037(4) Uani 0.203(5) 1 d P A -2 H24A H 0.7767 1.2073 0.9421 0.044 Uiso 0.203(5) 1 calc PR A -2 C25A C 0.896(3) 1.053(2) 0.8740(15) 0.032(4) Uani 0.203(5) 1 d PU A -2 H25A H 0.9968 1.0993 0.8567 0.038 Uiso 0.203(5) 1 calc PR A -2 C26A C 0.887(2) 0.914(2) 0.8439(11) 0.029(4) Uani 0.203(5) 1 d P A -2 H26A H 0.9794 0.8697 0.8076 0.035 Uiso 0.203(5) 1 calc PR A -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 0.0212(13) 0.0161(14) 0.0338(15) 0.0030(11) -0.0048(11) 0.0040(10) C2 0.057(2) 0.0151(15) 0.0368(17) 0.0013(12) -0.0259(15) 0.0051(14) B3 0.047(2) 0.035(2) 0.0214(16) 0.0030(13) 0.0036(14) 0.0214(16) B4 0.0255(16) 0.0228(17) 0.0273(16) 0.0031(12) 0.0016(13) 0.0003(12) B5 0.0298(17) 0.0170(16) 0.0420(19) 0.0077(13) 0.0080(14) 0.0093(13) B6 0.0271(18) 0.029(2) 0.062(3) 0.0202(17) -0.0154(17) 0.0010(14) B7 0.082(3) 0.037(2) 0.0245(18) 0.0028(15) -0.0037(19) 0.029(2) B8 0.037(2) 0.050(2) 0.0293(18) 0.0164(16) 0.0072(15) 0.0137(17) B9 0.0371(19) 0.0187(17) 0.0317(18) 0.0050(13) -0.0006(14) -0.0011(13) B10 0.0295(18) 0.0207(18) 0.055(2) 0.0143(15) -0.0068(16) 0.0049(13) B11 0.066(3) 0.021(2) 0.048(2) 0.0094(16) -0.032(2) 0.0033(17) B12 0.049(2) 0.0244(19) 0.0289(17) 0.0053(13) -0.0043(15) 0.0109(15) C11 0.0185(13) 0.0148(14) 0.0361(16) 0.0048(11) -0.0016(11) 0.0019(10) C12 0.0146(12) 0.0200(14) 0.0282(14) 0.0031(10) -0.0003(10) 0.0007(10) F12 0.0174(8) 0.0345(10) 0.0330(9) 0.0146(7) 0.0056(6) 0.0070(6) C13 0.0165(12) 0.0206(14) 0.0273(14) 0.0030(11) 0.0001(10) 0.0022(10) F13 0.0168(7) 0.0327(10) 0.0332(9) 0.0150(7) 0.0020(6) 0.0065(6) C14 0.0211(13) 0.0162(14) 0.0379(16) 0.0055(11) 0.0081(11) 0.0007(10) C15 0.0187(13) 0.0192(15) 0.057(2) 0.0054(13) 0.0108(13) 0.0001(11) F15 0.0208(9) 0.0325(11) 0.0864(15) 0.0213(10) 0.0232(9) 0.0077(7) C16 0.0166(13) 0.0192(15) 0.060(2) 0.0110(13) 0.0021(13) 0.0054(11) F16 0.0212(9) 0.0427(12) 0.0909(16) 0.0340(11) 0.0113(9) 0.0165(8) C17 0.0258(15) 0.0213(15) 0.0433(17) 0.0029(12) 0.0131(13) -0.0019(11) F17 0.0579(13) 0.0286(11) 0.0512(12) 0.0030(8) 0.0324(10) -0.0034(9) F18 0.0349(10) 0.0367(11) 0.0392(10) 0.0167(8) 0.0096(8) 0.0050(8) F19 0.0321(10) 0.0252(10) 0.0660(13) 0.0131(9) 0.0116(9) -0.0079(7) C21 0.052(3) 0.018(2) 0.0163(19) 0.0009(16) -0.0032(19) 0.001(2) C22 0.067(3) 0.023(2) 0.035(2) -0.0007(16) -0.015(2) 0.011(2) C23 0.110(5) 0.016(2) 0.034(3) 0.0019(18) -0.021(3) 0.010(3) C24 0.108(5) 0.021(3) 0.019(2) 0.0018(16) 0.005(3) -0.012(3) C25 0.081(4) 0.030(3) 0.025(2) 0.0011(16) 0.007(2) -0.020(2) C26 0.055(3) 0.027(2) 0.0213(18) 0.0026(15) -0.0008(17) -0.0068(18) C21A 0.033(8) 0.015(7) 0.016(7) 0.000(5) -0.002(6) 0.006(6) C22A 0.022(7) 0.023(8) 0.048(9) -0.004(6) 0.009(6) 0.000(5) C23A 0.036(9) 0.033(10) 0.048(10) 0.000(7) 0.008(7) 0.003(7) C24A 0.048(10) 0.023(8) 0.031(9) -0.002(7) -0.010(7) 0.005(7) C25A 0.037(8) 0.030(8) 0.034(8) 0.019(6) 0.007(6) -0.012(6) C26A 0.036(10) 0.029(10) 0.021(7) 0.003(7) 0.005(6) -0.014(8) _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 C11 1.511(4) . ? C1 B4 1.704(4) . ? C1 B5 1.711(4) . ? C1 C2 1.721(4) . ? C1 B3 1.735(5) . ? C1 B6 1.744(4) . ? C2 C21 1.539(6) . ? C2 C21A 1.554(14) . ? C2 B7 1.707(6) . ? C2 B11 1.712(5) . ? C2 B3 1.729(5) . ? C2 B6 1.735(5) . ? B3 B8 1.763(6) . ? B3 B7 1.765(5) . ? B3 B4 1.777(5) . ? B3 H3 1.1200 . ? B4 B8 1.772(5) . ? B4 B5 1.772(5) . ? B4 B9 1.777(5) . ? B4 H4 1.1200 . ? B5 B9 1.769(5) . ? B5 B6 1.775(5) . ? B5 B10 1.784(5) . ? B5 H5 1.1200 . ? B6 B10 1.753(5) . ? B6 B11 1.766(7) . ? B6 H6 1.1200 . ? B7 B11 1.764(7) . ? B7 B8 1.776(6) . ? B7 B12 1.777(5) . ? B7 H7 1.1200 . ? B8 B12 1.786(5) . ? B8 B9 1.788(5) . ? B8 H8 1.1200 . ? B9 B10 1.771(5) . ? B9 B12 1.773(5) . ? B9 H9 1.1200 . ? B10 B11 1.753(6) . ? B10 B12 1.783(6) . ? B10 H10 1.1200 . ? B11 B12 1.789(6) . ? B11 H11 1.1200 . ? B12 H12 1.1200 . ? C11 C16 1.397(4) . ? C11 C12 1.404(4) . ? C12 F12 1.334(3) . ? C12 C13 1.383(4) . ? C13 F13 1.339(3) . ? C13 C14 1.379(4) . ? C14 C15 1.386(4) . ? C14 C17 1.501(4) . ? C15 F15 1.338(3) . ? C15 C16 1.370(5) . ? C16 F16 1.342(3) . ? C17 F18 1.330(3) . ? C17 F17 1.338(3) . ? C17 F19 1.339(3) . ? C21 C26 1.384(7) . ? C21 C22 1.396(6) . ? C22 C23 1.395(7) . ? C22 H22 0.9500 . ? C23 C24 1.381(9) . ? C23 H23 0.9500 . ? C24 C25 1.370(8) . ? C24 H24 0.9500 . ? C25 C26 1.388(6) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? C21A C26A 1.38(2) . ? C21A C22A 1.45(2) . ? C22A C23A 1.36(2) . ? C22A H22A 0.9500 . ? C23A C24A 1.38(2) . ? C23A H23A 0.9500 . ? C24A C25A 1.33(3) . ? C24A H24A 0.9500 . ? C25A C26A 1.46(3) . ? C25A H25A 0.9500 . ? C26A H26A 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C11 C1 B4 121.7(2) . . ? C11 C1 B5 119.9(2) . . ? B4 C1 B5 62.54(19) . . ? C11 C1 C2 119.9(2) . . ? B4 C1 C2 109.8(2) . . ? B5 C1 C2 109.7(2) . . ? C11 C1 B3 119.9(2) . . ? B4 C1 B3 62.2(2) . . ? B5 C1 B3 113.0(2) . . ? C2 C1 B3 60.0(2) . . ? C11 C1 B6 117.5(3) . . ? B4 C1 B6 112.6(2) . . ? B5 C1 B6 61.84(19) . . ? C2 C1 B6 60.1(2) . . ? B3 C1 B6 111.1(2) . . ? C21 C2 C21A 33.8(6) . . ? C21 C2 B7 128.6(3) . . ? C21A C2 B7 97.7(7) . . ? C21 C2 B11 121.1(3) . . ? C21A C2 B11 123.7(5) . . ? B7 C2 B11 62.1(3) . . ? C21 C2 C1 114.8(3) . . ? C21A C2 C1 126.6(5) . . ? B7 C2 C1 109.5(2) . . ? B11 C2 C1 109.6(2) . . ? C21 C2 B3 122.1(3) . . ? C21A C2 B3 98.0(6) . . ? B7 C2 B3 61.8(2) . . ? B11 C2 B3 112.5(3) . . ? C1 C2 B3 60.40(17) . . ? C21 C2 B6 111.4(3) . . ? C21A C2 B6 144.9(8) . . ? B7 C2 B6 112.3(3) . . ? B11 C2 B6 61.6(2) . . ? C1 C2 B6 60.61(19) . . ? B3 C2 B6 111.8(2) . . ? C2 B3 C1 59.57(19) . . ? C2 B3 B8 106.1(2) . . ? C1 B3 B8 105.5(2) . . ? C2 B3 B7 58.5(2) . . ? C1 B3 B7 106.2(3) . . ? B8 B3 B7 60.5(2) . . ? C2 B3 B4 106.1(2) . . ? C1 B3 B4 58.03(17) . . ? B8 B3 B4 60.1(2) . . ? B7 B3 B4 108.1(3) . . ? C2 B3 H3 123.2 . . ? C1 B3 H3 123.5 . . ? B8 B3 H3 122.4 . . ? B7 B3 H3 121.9 . . ? B4 B3 H3 122.3 . . ? C1 B4 B8 106.5(2) . . ? C1 B4 B5 58.92(17) . . ? B8 B4 B5 108.6(2) . . ? C1 B4 B3 59.7(2) . . ? B8 B4 B3 59.6(2) . . ? B5 B4 B3 108.1(2) . . ? C1 B4 B9 105.6(2) . . ? B8 B4 B9 60.5(2) . . ? B5 B4 B9 59.77(19) . . ? B3 B4 B9 107.6(2) . . ? C1 B4 H4 123.5 . . ? B8 B4 H4 121.7 . . ? B5 B4 H4 121.5 . . ? B3 B4 H4 121.7 . . ? B9 B4 H4 122.4 . . ? C1 B5 B9 105.7(2) . . ? C1 B5 B4 58.55(17) . . ? B9 B5 B4 60.26(19) . . ? C1 B5 B6 59.99(18) . . ? B9 B5 B6 107.3(3) . . ? B4 B5 B6 107.9(2) . . ? C1 B5 B10 105.7(2) . . ? B9 B5 B10 59.8(2) . . ? B4 B5 B10 107.7(2) . . ? B6 B5 B10 59.0(2) . . ? C1 B5 H5 123.6 . . ? B9 B5 H5 122.3 . . ? B4 B5 H5 121.7 . . ? B6 B5 H5 121.8 . . ? B10 B5 H5 122.6 . . ? C2 B6 C1 59.30(17) . . ? C2 B6 B10 105.4(3) . . ? C1 B6 B10 105.6(3) . . ? C2 B6 B11 58.5(2) . . ? C1 B6 B11 106.1(3) . . ? B10 B6 B11 59.8(2) . . ? C2 B6 B5 106.1(2) . . ? C1 B6 B5 58.17(17) . . ? B10 B6 B5 60.8(2) . . ? B11 B6 B5 108.4(3) . . ? C2 B6 H6 123.5 . . ? C1 B6 H6 123.5 . . ? B10 B6 H6 122.7 . . ? B11 B6 H6 122.0 . . ? B5 B6 H6 121.8 . . ? C2 B7 B11 59.1(2) . . ? C2 B7 B3 59.7(2) . . ? B11 B7 B3 108.3(3) . . ? C2 B7 B8 106.4(3) . . ? B11 B7 B8 108.6(3) . . ? B3 B7 B8 59.7(2) . . ? C2 B7 B12 106.9(3) . . ? B11 B7 B12 60.7(2) . . ? B3 B7 B12 108.5(3) . . ? B8 B7 B12 60.3(2) . . ? C2 B7 H7 123.2 . . ? B11 B7 H7 121.3 . . ? B3 B7 H7 121.5 . . ? B8 B7 H7 122.0 . . ? B12 B7 H7 121.5 . . ? B3 B8 B4 60.4(2) . . ? B3 B8 B7 59.8(2) . . ? B4 B8 B7 107.8(3) . . ? B3 B8 B12 108.2(3) . . ? B4 B8 B12 108.0(3) . . ? B7 B8 B12 59.9(2) . . ? B3 B8 B9 107.8(3) . . ? B4 B8 B9 59.90(19) . . ? B7 B8 B9 106.9(3) . . ? B12 B8 B9 59.47(19) . . ? B3 B8 H8 121.5 . . ? B4 B8 H8 121.5 . . ? B7 B8 H8 122.2 . . ? B12 B8 H8 121.7 . . ? B9 B8 H8 122.4 . . ? B5 B9 B10 60.5(2) . . ? B5 B9 B12 109.3(3) . . ? B10 B9 B12 60.4(2) . . ? B5 B9 B4 59.97(18) . . ? B10 B9 B4 108.1(2) . . ? B12 B9 B4 108.3(2) . . ? B5 B9 B8 108.0(2) . . ? B10 B9 B8 107.9(3) . . ? B12 B9 B8 60.2(2) . . ? B4 B9 B8 59.58(19) . . ? B5 B9 H9 121.2 . . ? B10 B9 H9 121.5 . . ? B12 B9 H9 121.0 . . ? B4 B9 H9 121.9 . . ? B8 B9 H9 122.0 . . ? B11 B10 B6 60.5(2) . . ? B11 B10 B9 108.4(3) . . ? B6 B10 B9 108.1(2) . . ? B11 B10 B12 60.8(2) . . ? B6 B10 B12 109.2(3) . . ? B9 B10 B12 59.8(2) . . ? B11 B10 B5 108.6(2) . . ? B6 B10 B5 60.2(2) . . ? B9 B10 B5 59.67(19) . . ? B12 B10 B5 108.2(2) . . ? B11 B10 H10 121.1 . . ? B6 B10 H10 121.2 . . ? B9 B10 H10 122.0 . . ? B12 B10 H10 121.2 . . ? B5 B10 H10 121.7 . . ? C2 B11 B10 106.4(3) . . ? C2 B11 B7 58.8(2) . . ? B10 B11 B7 108.2(3) . . ? C2 B11 B6 59.8(2) . . ? B10 B11 B6 59.8(2) . . ? B7 B11 B6 108.1(2) . . ? C2 B11 B12 106.1(3) . . ? B10 B11 B12 60.4(2) . . ? B7 B11 B12 60.0(2) . . ? B6 B11 B12 108.3(3) . . ? C2 B11 H11 123.4 . . ? B10 B11 H11 121.9 . . ? B7 B11 H11 121.7 . . ? B6 B11 H11 121.4 . . ? B12 B11 H11 121.9 . . ? B9 B12 B7 107.5(2) . . ? B9 B12 B10 59.7(2) . . ? B7 B12 B10 106.3(3) . . ? B9 B12 B8 60.3(2) . . ? B7 B12 B8 59.8(2) . . ? B10 B12 B8 107.5(3) . . ? B9 B12 B11 106.7(3) . . ? B7 B12 B11 59.3(2) . . ? B10 B12 B11 58.8(2) . . ? B8 B12 B11 107.1(3) . . ? B9 B12 H12 121.9 . . ? B7 B12 H12 122.4 . . ? B10 B12 H12 122.6 . . ? B8 B12 H12 121.7 . . ? B11 B12 H12 122.8 . . ? C16 C11 C12 114.1(3) . . ? C16 C11 C1 123.5(2) . . ? C12 C11 C1 122.3(2) . . ? F12 C12 C13 115.7(2) . . ? F12 C12 C11 121.6(3) . . ? C13 C12 C11 122.6(3) . . ? F13 C13 C14 121.1(3) . . ? F13 C13 C12 117.0(2) . . ? C14 C13 C12 121.9(2) . . ? C13 C14 C15 116.1(3) . . ? C13 C14 C17 125.6(2) . . ? C15 C14 C17 118.3(3) . . ? F15 C15 C16 118.7(3) . . ? F15 C15 C14 119.1(3) . . ? C16 C15 C14 122.2(3) . . ? F16 C16 C15 115.1(3) . . ? F16 C16 C11 121.9(3) . . ? C15 C16 C11 123.0(2) . . ? F18 C17 F17 106.8(3) . . ? F18 C17 F19 106.9(2) . . ? F17 C17 F19 107.3(2) . . ? F18 C17 C14 113.1(2) . . ? F17 C17 C14 111.1(2) . . ? F19 C17 C14 111.3(3) . . ? C26 C21 C22 118.7(5) . . ? C26 C21 C2 122.0(4) . . ? C22 C21 C2 119.2(5) . . ? C23 C22 C21 120.4(6) . . ? C23 C22 H22 119.8 . . ? C21 C22 H22 119.8 . . ? C24 C23 C22 120.1(5) . . ? C24 C23 H23 119.9 . . ? C22 C23 H23 119.9 . . ? C25 C24 C23 119.4(5) . . ? C25 C24 H24 120.3 . . ? C23 C24 H24 120.3 . . ? C24 C25 C26 121.2(5) . . ? C24 C25 H25 119.4 . . ? C26 C25 H25 119.4 . . ? C21 C26 C25 120.3(5) . . ? C21 C26 H26 119.9 . . ? C25 C26 H26 119.9 . . ? C26A C21A C22A 119.7(14) . . ? C26A C21A C2 105.7(15) . . ? C22A C21A C2 134.5(14) . . ? C23A C22A C21A 118.1(14) . . ? C23A C22A H22A 120.9 . . ? C21A C22A H22A 120.9 . . ? C22A C23A C24A 123.8(15) . . ? C22A C23A H23A 118.1 . . ? C24A C23A H23A 118.1 . . ? C25A C24A C23A 118.4(17) . . ? C25A C24A H24A 120.8 . . ? C23A C24A H24A 120.8 . . ? C24A C25A C26A 122.6(17) . . ? C24A C25A H25A 118.7 . . ? C26A C25A H25A 118.7 . . ? C21A C26A C25A 117.3(16) . . ? C21A C26A H26A 121.3 . . ? C25A C26A H26A 121.3 . . ? 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 C11 C1 C2 C21 -4.9(4) . . . . ? B4 C1 C2 C21 -153.2(3) . . . . ? B5 C1 C2 C21 139.9(3) . . . . ? B3 C1 C2 C21 -114.3(3) . . . . ? B6 C1 C2 C21 101.6(4) . . . . ? C11 C1 C2 C21A 32.3(10) . . . . ? B4 C1 C2 C21A -116.0(9) . . . . ? B5 C1 C2 C21A 177.1(9) . . . . ? B3 C1 C2 C21A -77.2(9) . . . . ? B6 C1 C2 C21A 138.7(9) . . . . ? C11 C1 C2 B7 148.4(2) . . . . ? B4 C1 C2 B7 0.1(3) . . . . ? B5 C1 C2 B7 -66.8(3) . . . . ? B3 C1 C2 B7 39.0(2) . . . . ? B6 C1 C2 B7 -105.2(3) . . . . ? C11 C1 C2 B11 -145.2(3) . . . . ? B4 C1 C2 B11 66.5(3) . . . . ? B5 C1 C2 B11 -0.4(4) . . . . ? B3 C1 C2 B11 105.4(3) . . . . ? B6 C1 C2 B11 -38.8(3) . . . . ? C11 C1 C2 B3 109.4(3) . . . . ? B4 C1 C2 B3 -38.9(2) . . . . ? B5 C1 C2 B3 -105.8(3) . . . . ? B6 C1 C2 B3 -144.1(3) . . . . ? C11 C1 C2 B6 -106.4(3) . . . . ? B4 C1 C2 B6 105.3(3) . . . . ? B5 C1 C2 B6 38.4(2) . . . . ? B3 C1 C2 B6 144.1(3) . . . . ? C21 C2 B3 C1 102.3(4) . . . . ? C21A C2 B3 C1 127.8(6) . . . . ? B7 C2 B3 C1 -137.7(2) . . . . ? B11 C2 B3 C1 -100.5(3) . . . . ? B6 C2 B3 C1 -33.4(2) . . . . ? C21 C2 B3 B8 -158.8(3) . . . . ? C21A C2 B3 B8 -133.3(6) . . . . ? B7 C2 B3 B8 -38.9(2) . . . . ? B11 C2 B3 B8 -1.7(4) . . . . ? C1 C2 B3 B8 98.9(2) . . . . ? B6 C2 B3 B8 65.5(3) . . . . ? C21 C2 B3 B7 -119.9(4) . . . . ? C21A C2 B3 B7 -94.5(6) . . . . ? B11 C2 B3 B7 37.2(3) . . . . ? C1 C2 B3 B7 137.7(2) . . . . ? B6 C2 B3 B7 104.4(3) . . . . ? C21 C2 B3 B4 138.4(3) . . . . ? C21A C2 B3 B4 163.9(6) . . . . ? B7 C2 B3 B4 -101.6(3) . . . . ? B11 C2 B3 B4 -64.4(3) . . . . ? C1 C2 B3 B4 36.1(2) . . . . ? B6 C2 B3 B4 2.7(3) . . . . ? C11 C1 B3 C2 -109.4(3) . . . . ? B4 C1 B3 C2 138.1(2) . . . . ? B5 C1 B3 C2 100.3(2) . . . . ? B6 C1 B3 C2 33.0(2) . . . . ? C11 C1 B3 B8 150.8(2) . . . . ? B4 C1 B3 B8 38.4(2) . . . . ? B5 C1 B3 B8 0.5(3) . . . . ? C2 C1 B3 B8 -99.8(2) . . . . ? B6 C1 B3 B8 -66.8(3) . . . . ? C11 C1 B3 B7 -146.1(3) . . . . ? B4 C1 B3 B7 101.5(3) . . . . ? B5 C1 B3 B7 63.6(3) . . . . ? C2 C1 B3 B7 -36.7(2) . . . . ? B6 C1 B3 B7 -3.7(3) . . . . ? C11 C1 B3 B4 112.4(3) . . . . ? B5 C1 B3 B4 -37.9(2) . . . . ? C2 C1 B3 B4 -138.1(2) . . . . ? B6 C1 B3 B4 -105.2(3) . . . . ? C11 C1 B4 B8 -148.1(2) . . . . ? B5 C1 B4 B8 102.1(3) . . . . ? C2 C1 B4 B8 -0.4(3) . . . . ? B3 C1 B4 B8 -38.3(2) . . . . ? B6 C1 B4 B8 64.4(3) . . . . ? C11 C1 B4 B5 109.8(3) . . . . ? C2 C1 B4 B5 -102.5(2) . . . . ? B3 C1 B4 B5 -140.4(2) . . . . ? B6 C1 B4 B5 -37.6(3) . . . . ? C11 C1 B4 B3 -109.7(3) . . . . ? B5 C1 B4 B3 140.4(2) . . . . ? C2 C1 B4 B3 37.9(2) . . . . ? B6 C1 B4 B3 102.8(3) . . . . ? C11 C1 B4 B9 148.7(2) . . . . ? B5 C1 B4 B9 38.8(2) . . . . ? C2 C1 B4 B9 -63.7(3) . . . . ? B3 C1 B4 B9 -101.6(2) . . . . ? B6 C1 B4 B9 1.2(3) . . . . ? C2 B3 B4 C1 -36.8(2) . . . . ? B8 B3 B4 C1 -136.4(2) . . . . ? B7 B3 B4 C1 -98.2(3) . . . . ? C2 B3 B4 B8 99.6(3) . . . . ? C1 B3 B4 B8 136.4(2) . . . . ? B7 B3 B4 B8 38.2(3) . . . . ? C2 B3 B4 B5 -1.8(3) . . . . ? C1 B3 B4 B5 35.0(2) . . . . ? B8 B3 B4 B5 -101.4(3) . . . . ? B7 B3 B4 B5 -63.2(3) . . . . ? C2 B3 B4 B9 61.4(3) . . . . ? C1 B3 B4 B9 98.1(2) . . . . ? B8 B3 B4 B9 -38.2(2) . . . . ? B7 B3 B4 B9 -0.1(4) . . . . ? C11 C1 B5 B9 -151.6(2) . . . . ? B4 C1 B5 B9 -39.1(2) . . . . ? C2 C1 B5 B9 63.5(3) . . . . ? B3 C1 B5 B9 -1.3(3) . . . . ? B6 C1 B5 B9 101.1(3) . . . . ? C11 C1 B5 B4 -112.6(3) . . . . ? C2 C1 B5 B4 102.6(3) . . . . ? B3 C1 B5 B4 37.7(2) . . . . ? B6 C1 B5 B4 140.2(3) . . . . ? C11 C1 B5 B6 107.2(3) . . . . ? B4 C1 B5 B6 -140.2(3) . . . . ? C2 C1 B5 B6 -37.6(3) . . . . ? B3 C1 B5 B6 -102.5(3) . . . . ? C11 C1 B5 B10 146.0(2) . . . . ? B4 C1 B5 B10 -101.4(3) . . . . ? C2 C1 B5 B10 1.2(3) . . . . ? B3 C1 B5 B10 -63.7(3) . . . . ? B6 C1 B5 B10 38.8(3) . . . . ? B8 B4 B5 C1 -98.5(3) . . . . ? B3 B4 B5 C1 -35.4(2) . . . . ? B9 B4 B5 C1 -135.7(2) . . . . ? C1 B4 B5 B9 135.7(2) . . . . ? B8 B4 B5 B9 37.2(2) . . . . ? B3 B4 B5 B9 100.3(3) . . . . ? C1 B4 B5 B6 35.6(2) . . . . ? B8 B4 B5 B6 -62.9(3) . . . . ? B3 B4 B5 B6 0.2(3) . . . . ? B9 B4 B5 B6 -100.1(3) . . . . ? C1 B4 B5 B10 97.9(3) . . . . ? B8 B4 B5 B10 -0.6(3) . . . . ? B3 B4 B5 B10 62.5(3) . . . . ? B9 B4 B5 B10 -37.8(2) . . . . ? C21 C2 B6 C1 -107.3(3) . . . . ? C21A C2 B6 C1 -112.9(9) . . . . ? B7 C2 B6 C1 100.6(3) . . . . ? B11 C2 B6 C1 137.9(3) . . . . ? B3 C2 B6 C1 33.3(2) . . . . ? C21 C2 B6 B10 153.4(3) . . . . ? C21A C2 B6 B10 147.8(9) . . . . ? B7 C2 B6 B10 1.3(3) . . . . ? B11 C2 B6 B10 38.7(3) . . . . ? C1 C2 B6 B10 -99.3(3) . . . . ? B3 C2 B6 B10 -66.0(3) . . . . ? C21 C2 B6 B11 114.8(3) . . . . ? C21A C2 B6 B11 109.2(10) . . . . ? B7 C2 B6 B11 -37.3(3) . . . . ? C1 C2 B6 B11 -137.9(3) . . . . ? B3 C2 B6 B11 -104.7(3) . . . . ? C21 C2 B6 B5 -143.2(3) . . . . ? C21A C2 B6 B5 -148.8(9) . . . . ? B7 C2 B6 B5 64.7(3) . . . . ? B11 C2 B6 B5 102.0(3) . . . . ? C1 C2 B6 B5 -35.9(2) . . . . ? B3 C2 B6 B5 -2.6(4) . . . . ? C11 C1 B6 C2 110.5(3) . . . . ? B4 C1 B6 C2 -100.6(3) . . . . ? B5 C1 B6 C2 -138.5(3) . . . . ? B3 C1 B6 C2 -32.9(3) . . . . ? C11 C1 B6 B10 -150.6(3) . . . . ? B4 C1 B6 B10 -1.7(4) . . . . ? B5 C1 B6 B10 -39.6(3) . . . . ? C2 C1 B6 B10 98.9(3) . . . . ? B3 C1 B6 B10 65.9(3) . . . . ? C11 C1 B6 B11 147.0(3) . . . . ? B4 C1 B6 B11 -64.1(3) . . . . ? B5 C1 B6 B11 -102.0(3) . . . . ? C2 C1 B6 B11 36.5(2) . . . . ? B3 C1 B6 B11 3.6(3) . . . . ? C11 C1 B6 B5 -111.0(3) . . . . ? B4 C1 B6 B5 37.9(2) . . . . ? C2 C1 B6 B5 138.5(3) . . . . ? B3 C1 B6 B5 105.5(3) . . . . ? C1 B5 B6 C2 36.4(2) . . . . ? B9 B5 B6 C2 -62.1(3) . . . . ? B4 B5 B6 C2 1.4(3) . . . . ? B10 B5 B6 C2 -98.9(3) . . . . ? B9 B5 B6 C1 -98.5(2) . . . . ? B4 B5 B6 C1 -35.0(2) . . . . ? B10 B5 B6 C1 -135.3(3) . . . . ? C1 B5 B6 B10 135.3(3) . . . . ? B9 B5 B6 B10 36.8(2) . . . . ? B4 B5 B6 B10 100.3(3) . . . . ? C1 B5 B6 B11 97.9(3) . . . . ? B9 B5 B6 B11 -0.6(3) . . . . ? B4 B5 B6 B11 62.9(3) . . . . ? B10 B5 B6 B11 -37.3(2) . . . . ? C21 C2 B7 B11 -109.0(4) . . . . ? C21A C2 B7 B11 -124.2(6) . . . . ? C1 C2 B7 B11 102.5(3) . . . . ? B3 C2 B7 B11 140.8(3) . . . . ? B6 C2 B7 B11 37.1(3) . . . . ? C21 C2 B7 B3 110.2(4) . . . . ? C21A C2 B7 B3 95.0(5) . . . . ? B11 C2 B7 B3 -140.8(3) . . . . ? C1 C2 B7 B3 -38.3(2) . . . . ? B6 C2 B7 B3 -103.7(3) . . . . ? C21 C2 B7 B8 148.8(3) . . . . ? C21A C2 B7 B8 133.6(6) . . . . ? B11 C2 B7 B8 -102.2(3) . . . . ? C1 C2 B7 B8 0.3(3) . . . . ? B3 C2 B7 B8 38.6(2) . . . . ? B6 C2 B7 B8 -65.0(3) . . . . ? C21 C2 B7 B12 -147.9(3) . . . . ? C21A C2 B7 B12 -163.1(6) . . . . ? B11 C2 B7 B12 -38.9(2) . . . . ? C1 C2 B7 B12 63.6(3) . . . . ? B3 C2 B7 B12 101.9(3) . . . . ? B6 C2 B7 B12 -1.8(3) . . . . ? C1 B3 B7 C2 37.1(2) . . . . ? B8 B3 B7 C2 136.1(3) . . . . ? B4 B3 B7 C2 98.1(3) . . . . ? C2 B3 B7 B11 -34.8(3) . . . . ? C1 B3 B7 B11 2.3(4) . . . . ? B8 B3 B7 B11 101.3(3) . . . . ? B4 B3 B7 B11 63.3(4) . . . . ? C2 B3 B7 B8 -136.1(3) . . . . ? C1 B3 B7 B8 -99.0(3) . . . . ? B4 B3 B7 B8 -38.0(3) . . . . ? C2 B3 B7 B12 -99.2(3) . . . . ? C1 B3 B7 B12 -62.0(4) . . . . ? B8 B3 B7 B12 36.9(3) . . . . ? B4 B3 B7 B12 -1.0(4) . . . . ? C2 B3 B8 B4 -99.6(3) . . . . ? C1 B3 B8 B4 -37.4(2) . . . . ? B7 B3 B8 B4 -137.5(3) . . . . ? C2 B3 B8 B7 38.0(3) . . . . ? C1 B3 B8 B7 100.1(3) . . . . ? B4 B3 B8 B7 137.5(3) . . . . ? C2 B3 B8 B12 1.3(3) . . . . ? C1 B3 B8 B12 63.4(3) . . . . ? B7 B3 B8 B12 -36.7(3) . . . . ? B4 B3 B8 B12 100.8(3) . . . . ? C2 B3 B8 B9 -61.6(3) . . . . ? C1 B3 B8 B9 0.6(3) . . . . ? B7 B3 B8 B9 -99.5(3) . . . . ? B4 B3 B8 B9 38.0(2) . . . . ? C1 B4 B8 B3 38.4(2) . . . . ? B5 B4 B8 B3 100.5(3) . . . . ? B9 B4 B8 B3 137.4(3) . . . . ? C1 B4 B8 B7 0.6(3) . . . . ? B5 B4 B8 B7 62.7(3) . . . . ? B3 B4 B8 B7 -37.8(2) . . . . ? B9 B4 B8 B7 99.5(3) . . . . ? C1 B4 B8 B12 -62.7(3) . . . . ? B5 B4 B8 B12 -0.6(4) . . . . ? B3 B4 B8 B12 -101.1(3) . . . . ? B9 B4 B8 B12 36.3(2) . . . . ? C1 B4 B8 B9 -98.9(2) . . . . ? B5 B4 B8 B9 -36.9(2) . . . . ? B3 B4 B8 B9 -137.4(3) . . . . ? C2 B7 B8 B3 -38.6(2) . . . . ? B11 B7 B8 B3 -100.8(3) . . . . ? B12 B7 B8 B3 -139.0(3) . . . . ? C2 B7 B8 B4 -0.5(3) . . . . ? B11 B7 B8 B4 -62.8(3) . . . . ? B3 B7 B8 B4 38.1(2) . . . . ? B12 B7 B8 B4 -100.9(3) . . . . ? C2 B7 B8 B12 100.4(3) . . . . ? B11 B7 B8 B12 38.2(3) . . . . ? B3 B7 B8 B12 139.0(3) . . . . ? C2 B7 B8 B9 62.5(3) . . . . ? B11 B7 B8 B9 0.3(4) . . . . ? B3 B7 B8 B9 101.1(3) . . . . ? B12 B7 B8 B9 -37.9(3) . . . . ? C1 B5 B9 B10 -99.3(3) . . . . ? B4 B5 B9 B10 -137.5(2) . . . . ? B6 B5 B9 B10 -36.4(2) . . . . ? C1 B5 B9 B12 -62.3(3) . . . . ? B4 B5 B9 B12 -100.5(3) . . . . ? B6 B5 B9 B12 0.6(3) . . . . ? B10 B5 B9 B12 37.0(2) . . . . ? C1 B5 B9 B4 38.3(2) . . . . ? B6 B5 B9 B4 101.1(2) . . . . ? B10 B5 B9 B4 137.5(2) . . . . ? C1 B5 B9 B8 1.6(3) . . . . ? B4 B5 B9 B8 -36.6(2) . . . . ? B6 B5 B9 B8 64.5(3) . . . . ? B10 B5 B9 B8 100.9(3) . . . . ? C1 B4 B9 B5 -38.4(2) . . . . ? B8 B4 B9 B5 -138.8(3) . . . . ? B3 B4 B9 B5 -101.0(3) . . . . ? C1 B4 B9 B10 -0.2(3) . . . . ? B8 B4 B9 B10 -100.6(3) . . . . ? B5 B4 B9 B10 38.2(2) . . . . ? B3 B4 B9 B10 -62.8(3) . . . . ? C1 B4 B9 B12 63.7(3) . . . . ? B8 B4 B9 B12 -36.7(3) . . . . ? B5 B4 B9 B12 102.2(3) . . . . ? B3 B4 B9 B12 1.1(3) . . . . ? C1 B4 B9 B8 100.4(3) . . . . ? B5 B4 B9 B8 138.8(3) . . . . ? B3 B4 B9 B8 37.8(3) . . . . ? B3 B8 B9 B5 -1.4(3) . . . . ? B4 B8 B9 B5 36.8(2) . . . . ? B7 B8 B9 B5 -64.4(3) . . . . ? B12 B8 B9 B5 -102.4(3) . . . . ? B3 B8 B9 B10 62.6(3) . . . . ? B4 B8 B9 B10 100.8(3) . . . . ? B7 B8 B9 B10 -0.4(3) . . . . ? B12 B8 B9 B10 -38.4(3) . . . . ? B3 B8 B9 B12 101.0(3) . . . . ? B4 B8 B9 B12 139.2(3) . . . . ? B7 B8 B9 B12 38.1(3) . . . . ? B3 B8 B9 B4 -38.2(2) . . . . ? B7 B8 B9 B4 -101.2(3) . . . . ? B12 B8 B9 B4 -139.2(3) . . . . ? C2 B6 B10 B11 -38.1(2) . . . . ? C1 B6 B10 B11 -99.9(3) . . . . ? B5 B6 B10 B11 -138.2(3) . . . . ? C2 B6 B10 B9 63.2(3) . . . . ? C1 B6 B10 B9 1.5(4) . . . . ? B11 B6 B10 B9 101.3(3) . . . . ? B5 B6 B10 B9 -36.9(2) . . . . ? C2 B6 B10 B12 -0.3(3) . . . . ? C1 B6 B10 B12 -62.1(3) . . . . ? B11 B6 B10 B12 37.8(3) . . . . ? B5 B6 B10 B12 -100.4(3) . . . . ? C2 B6 B10 B5 100.1(2) . . . . ? C1 B6 B10 B5 38.4(2) . . . . ? B11 B6 B10 B5 138.2(3) . . . . ? B5 B9 B10 B11 101.2(3) . . . . ? B12 B9 B10 B11 -38.0(3) . . . . ? B4 B9 B10 B11 63.3(3) . . . . ? B8 B9 B10 B11 0.3(4) . . . . ? B5 B9 B10 B6 37.2(3) . . . . ? B12 B9 B10 B6 -102.1(3) . . . . ? B4 B9 B10 B6 -0.8(4) . . . . ? B8 B9 B10 B6 -63.8(3) . . . . ? B5 B9 B10 B12 139.2(2) . . . . ? B4 B9 B10 B12 101.3(3) . . . . ? B8 B9 B10 B12 38.3(2) . . . . ? B12 B9 B10 B5 -139.2(2) . . . . ? B4 B9 B10 B5 -37.9(2) . . . . ? B8 B9 B10 B5 -100.9(3) . . . . ? C1 B5 B10 B11 -1.6(4) . . . . ? B9 B5 B10 B11 -100.9(3) . . . . ? B4 B5 B10 B11 -62.9(3) . . . . ? B6 B5 B10 B11 37.7(3) . . . . ? C1 B5 B10 B6 -39.3(2) . . . . ? B9 B5 B10 B6 -138.6(3) . . . . ? B4 B5 B10 B6 -100.6(3) . . . . ? C1 B5 B10 B9 99.3(2) . . . . ? B4 B5 B10 B9 38.0(2) . . . . ? B6 B5 B10 B9 138.6(3) . . . . ? C1 B5 B10 B12 62.9(3) . . . . ? B9 B5 B10 B12 -36.5(2) . . . . ? B4 B5 B10 B12 1.5(3) . . . . ? B6 B5 B10 B12 102.1(3) . . . . ? C21 C2 B11 B10 -138.0(4) . . . . ? C21A C2 B11 B10 -178.1(9) . . . . ? B7 C2 B11 B10 101.7(3) . . . . ? C1 C2 B11 B10 -0.6(4) . . . . ? B3 C2 B11 B10 64.6(4) . . . . ? B6 C2 B11 B10 -38.9(3) . . . . ? C21 C2 B11 B7 120.3(4) . . . . ? C21A C2 B11 B7 80.2(9) . . . . ? C1 C2 B11 B7 -102.3(3) . . . . ? B3 C2 B11 B7 -37.1(3) . . . . ? B6 C2 B11 B7 -140.6(3) . . . . ? C21 C2 B11 B6 -99.1(4) . . . . ? C21A C2 B11 B6 -139.2(9) . . . . ? B7 C2 B11 B6 140.6(3) . . . . ? C1 C2 B11 B6 38.3(3) . . . . ? B3 C2 B11 B6 103.5(3) . . . . ? C21 C2 B11 B12 158.8(4) . . . . ? C21A C2 B11 B12 118.6(9) . . . . ? B7 C2 B11 B12 38.4(3) . . . . ? C1 C2 B11 B12 -63.8(4) . . . . ? B3 C2 B11 B12 1.4(4) . . . . ? B6 C2 B11 B12 -102.1(3) . . . . ? B6 B10 B11 C2 38.9(3) . . . . ? B9 B10 B11 C2 -62.0(4) . . . . ? B12 B10 B11 C2 -99.6(3) . . . . ? B5 B10 B11 C2 1.3(4) . . . . ? B6 B10 B11 B7 100.8(3) . . . . ? B9 B10 B11 B7 -0.1(4) . . . . ? B12 B10 B11 B7 -37.7(3) . . . . ? B5 B10 B11 B7 63.2(4) . . . . ? B9 B10 B11 B6 -100.9(3) . . . . ? B12 B10 B11 B6 -138.5(3) . . . . ? B5 B10 B11 B6 -37.6(3) . . . . ? B6 B10 B11 B12 138.5(3) . . . . ? B9 B10 B11 B12 37.6(2) . . . . ? B5 B10 B11 B12 100.9(3) . . . . ? B3 B7 B11 C2 35.1(3) . . . . ? B8 B7 B11 C2 98.4(3) . . . . ? B12 B7 B11 C2 136.4(3) . . . . ? C2 B7 B11 B10 -98.5(3) . . . . ? B3 B7 B11 B10 -63.4(4) . . . . ? B8 B7 B11 B10 -0.1(4) . . . . ? B12 B7 B11 B10 37.9(3) . . . . ? C2 B7 B11 B6 -35.3(3) . . . . ? B3 B7 B11 B6 -0.2(4) . . . . ? B8 B7 B11 B6 63.1(4) . . . . ? B12 B7 B11 B6 101.1(3) . . . . ? C2 B7 B11 B12 -136.4(3) . . . . ? B3 B7 B11 B12 -101.3(3) . . . . ? B8 B7 B11 B12 -38.0(3) . . . . ? C1 B6 B11 C2 -36.9(2) . . . . ? B10 B6 B11 C2 -135.8(3) . . . . ? B5 B6 B11 C2 -98.0(3) . . . . ? C2 B6 B11 B10 135.8(3) . . . . ? C1 B6 B11 B10 98.9(3) . . . . ? B5 B6 B11 B10 37.8(2) . . . . ? C2 B6 B11 B7 34.9(3) . . . . ? C1 B6 B11 B7 -2.0(4) . . . . ? B10 B6 B11 B7 -100.9(3) . . . . ? B5 B6 B11 B7 -63.2(3) . . . . ? C2 B6 B11 B12 98.4(3) . . . . ? C1 B6 B11 B12 61.5(3) . . . . ? B10 B6 B11 B12 -37.4(2) . . . . ? B5 B6 B11 B12 0.4(3) . . . . ? B5 B9 B12 B7 62.0(3) . . . . ? B10 B9 B12 B7 99.0(3) . . . . ? B4 B9 B12 B7 -1.8(4) . . . . ? B8 B9 B12 B7 -38.2(3) . . . . ? B5 B9 B12 B10 -37.1(2) . . . . ? B4 B9 B12 B10 -100.8(3) . . . . ? B8 B9 B12 B10 -137.2(3) . . . . ? B5 B9 B12 B8 100.1(3) . . . . ? B10 B9 B12 B8 137.2(3) . . . . ? B4 B9 B12 B8 36.4(3) . . . . ? B5 B9 B12 B11 -0.3(3) . . . . ? B10 B9 B12 B11 36.7(2) . . . . ? B4 B9 B12 B11 -64.1(3) . . . . ? B8 B9 B12 B11 -100.5(3) . . . . ? C2 B7 B12 B9 -61.2(3) . . . . ? B11 B7 B12 B9 -99.4(3) . . . . ? B3 B7 B12 B9 1.7(4) . . . . ? B8 B7 B12 B9 38.4(3) . . . . ? C2 B7 B12 B10 1.5(3) . . . . ? B11 B7 B12 B10 -36.7(2) . . . . ? B3 B7 B12 B10 64.4(4) . . . . ? B8 B7 B12 B10 101.1(3) . . . . ? C2 B7 B12 B8 -99.6(3) . . . . ? B11 B7 B12 B8 -137.8(3) . . . . ? B3 B7 B12 B8 -36.7(3) . . . . ? C2 B7 B12 B11 38.2(3) . . . . ? B3 B7 B12 B11 101.1(3) . . . . ? B8 B7 B12 B11 137.8(3) . . . . ? B11 B10 B12 B9 138.0(3) . . . . ? B6 B10 B12 B9 100.3(3) . . . . ? B5 B10 B12 B9 36.4(2) . . . . ? B11 B10 B12 B7 36.9(2) . . . . ? B6 B10 B12 B7 -0.7(3) . . . . ? B9 B10 B12 B7 -101.0(3) . . . . ? B5 B10 B12 B7 -64.7(3) . . . . ? B11 B10 B12 B8 99.7(3) . . . . ? B6 B10 B12 B8 62.1(3) . . . . ? B9 B10 B12 B8 -38.3(2) . . . . ? B5 B10 B12 B8 -1.9(3) . . . . ? B6 B10 B12 B11 -37.6(2) . . . . ? B9 B10 B12 B11 -138.0(3) . . . . ? B5 B10 B12 B11 -101.6(3) . . . . ? B3 B8 B12 B9 -100.3(3) . . . . ? B4 B8 B12 B9 -36.5(2) . . . . ? B7 B8 B12 B9 -137.0(3) . . . . ? B3 B8 B12 B7 36.7(3) . . . . ? B4 B8 B12 B7 100.5(3) . . . . ? B9 B8 B12 B7 137.0(3) . . . . ? B3 B8 B12 B10 -62.3(3) . . . . ? B4 B8 B12 B10 1.5(4) . . . . ? B7 B8 B12 B10 -99.0(3) . . . . ? B9 B8 B12 B10 38.0(2) . . . . ? B3 B8 B12 B11 -0.5(3) . . . . ? B4 B8 B12 B11 63.4(3) . . . . ? B7 B8 B12 B11 -37.2(3) . . . . ? B9 B8 B12 B11 99.8(3) . . . . ? C2 B11 B12 B9 62.9(3) . . . . ? B10 B11 B12 B9 -37.1(2) . . . . ? B7 B11 B12 B9 100.7(3) . . . . ? B6 B11 B12 B9 0.0(3) . . . . ? C2 B11 B12 B7 -37.9(3) . . . . ? B10 B11 B12 B7 -137.9(3) . . . . ? B6 B11 B12 B7 -100.8(3) . . . . ? C2 B11 B12 B10 100.0(3) . . . . ? B7 B11 B12 B10 137.9(3) . . . . ? B6 B11 B12 B10 37.1(2) . . . . ? C2 B11 B12 B8 -0.5(4) . . . . ? B10 B11 B12 B8 -100.5(3) . . . . ? B7 B11 B12 B8 37.4(3) . . . . ? B6 B11 B12 B8 -63.4(3) . . . . ? B4 C1 C11 C16 -124.0(3) . . . . ? B5 C1 C11 C16 -49.7(4) . . . . ? C2 C1 C11 C16 91.6(3) . . . . ? B3 C1 C11 C16 162.1(3) . . . . ? B6 C1 C11 C16 22.0(4) . . . . ? B4 C1 C11 C12 52.2(4) . . . . ? B5 C1 C11 C12 126.5(3) . . . . ? C2 C1 C11 C12 -92.2(3) . . . . ? B3 C1 C11 C12 -21.7(4) . . . . ? B6 C1 C11 C12 -161.8(3) . . . . ? C16 C11 C12 F12 173.5(2) . . . . ? C1 C11 C12 F12 -3.0(4) . . . . ? C16 C11 C12 C13 -3.4(4) . . . . ? C1 C11 C12 C13 -179.9(3) . . . . ? F12 C12 C13 F13 2.7(4) . . . . ? C11 C12 C13 F13 179.8(2) . . . . ? F12 C12 C13 C14 -177.5(2) . . . . ? C11 C12 C13 C14 -0.5(4) . . . . ? F13 C13 C14 C15 -177.5(3) . . . . ? C12 C13 C14 C15 2.8(4) . . . . ? F13 C13 C14 C17 -0.1(4) . . . . ? C12 C13 C14 C17 -179.9(3) . . . . ? C13 C14 C15 F15 177.6(3) . . . . ? C17 C14 C15 F15 0.0(4) . . . . ? C13 C14 C15 C16 -1.2(4) . . . . ? C17 C14 C15 C16 -178.7(3) . . . . ? F15 C15 C16 F16 -3.1(4) . . . . ? C14 C15 C16 F16 175.6(3) . . . . ? F15 C15 C16 C11 178.3(3) . . . . ? C14 C15 C16 C11 -2.9(5) . . . . ? C12 C11 C16 F16 -173.5(3) . . . . ? C1 C11 C16 F16 3.0(4) . . . . ? C12 C11 C16 C15 5.0(4) . . . . ? C1 C11 C16 C15 -178.5(3) . . . . ? C13 C14 C17 F18 3.3(4) . . . . ? C15 C14 C17 F18 -179.4(3) . . . . ? C13 C14 C17 F17 -116.8(3) . . . . ? C15 C14 C17 F17 60.5(3) . . . . ? C13 C14 C17 F19 123.7(3) . . . . ? C15 C14 C17 F19 -59.0(3) . . . . ? C21A C2 C21 C26 138.4(10) . . . . ? B7 C2 C21 C26 110.6(5) . . . . ? B11 C2 C21 C26 33.1(6) . . . . ? C1 C2 C21 C26 -102.3(4) . . . . ? B3 C2 C21 C26 -171.6(3) . . . . ? B6 C2 C21 C26 -35.8(5) . . . . ? C21A C2 C21 C22 -38.0(9) . . . . ? B7 C2 C21 C22 -65.8(5) . . . . ? B11 C2 C21 C22 -143.3(4) . . . . ? C1 C2 C21 C22 81.4(5) . . . . ? B3 C2 C21 C22 12.0(5) . . . . ? B6 C2 C21 C22 147.8(4) . . . . ? C26 C21 C22 C23 0.2(7) . . . . ? C2 C21 C22 C23 176.7(4) . . . . ? C21 C22 C23 C24 -0.2(7) . . . . ? C22 C23 C24 C25 -0.5(7) . . . . ? C23 C24 C25 C26 1.2(7) . . . . ? C22 C21 C26 C25 0.4(6) . . . . ? C2 C21 C26 C25 -176.0(4) . . . . ? C24 C25 C26 C21 -1.1(6) . . . . ? C21 C2 C21A C26A 0.7(7) . . . . ? B7 C2 C21A C26A 159.1(9) . . . . ? B11 C2 C21A C26A 97.6(11) . . . . ? C1 C2 C21A C26A -79.5(12) . . . . ? B3 C2 C21A C26A -138.4(10) . . . . ? B6 C2 C21A C26A 10.1(16) . . . . ? C21 C2 C21A C22A 177(2) . . . . ? B7 C2 C21A C22A -24.6(16) . . . . ? B11 C2 C21A C22A -86.2(16) . . . . ? C1 C2 C21A C22A 96.7(16) . . . . ? B3 C2 C21A C22A 37.8(16) . . . . ? B6 C2 C21A C22A -173.6(11) . . . . ? C26A C21A C22A C23A -1(2) . . . . ? C2 C21A C22A C23A -176.6(13) . . . . ? C21A C22A C23A C24A 2(3) . . . . ? C22A C23A C24A C25A -2(3) . . . . ? C23A C24A C25A C26A 1(3) . . . . ? C22A C21A C26A C25A 0(2) . . . . ? C2 C21A C26A C25A 176.8(13) . . . . ? C24A C25A C26A C21A 0(3) . . . . ? _diffrn_measured_fraction_theta_max 0.926 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.958 _refine_diff_density_max 0.688 _refine_diff_density_min -0.561 _refine_diff_density_rms 0.065 # Attachment '- 6.cif' data_x82649_0m _database_code_depnum_ccdc_archive 'CCDC 805462' #TrackingRef '- 6.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C16 H10 B10 F14' _chemical_formula_sum 'C16 H10 B10 F14' _chemical_formula_weight 576.34 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.8344(14) _cell_length_b 27.098(3) _cell_length_c 14.8774(19) _cell_angle_alpha 90.00 _cell_angle_beta 91.132(7) _cell_angle_gamma 90.00 _cell_volume 4367.0(10) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9564 _cell_measurement_theta_min 2.47 _cell_measurement_theta_max 26.13 _exptl_crystal_description PLATE _exptl_crystal_colour colourless _exptl_crystal_size_max 0.48 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.753 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2256 _exptl_absorpt_coefficient_mu 0.179 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8910 _exptl_absorpt_correction_T_max 0.9754 _exptl_absorpt_process_details 'SADABS (Bruker, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 83652 _diffrn_reflns_av_R_equivalents 0.0601 _diffrn_reflns_av_sigmaI/netI 0.0381 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -33 _diffrn_reflns_limit_k_max 33 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.50 _diffrn_reflns_theta_max 26.51 _reflns_number_total 8933 _reflns_number_gt 6899 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1401P)^2^+20.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8933 _refine_ls_number_parameters 721 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1009 _refine_ls_R_factor_gt 0.0827 _refine_ls_wR_factor_ref 0.2840 _refine_ls_wR_factor_gt 0.2709 _refine_ls_goodness_of_fit_ref 1.128 _refine_ls_restrained_S_all 1.128 _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 C1A C 0.1368(4) 0.10368(17) 0.4407(3) 0.0182(9) Uani 1 1 d . . . C2A C 0.0384(4) 0.14590(17) 0.4863(3) 0.0190(9) Uani 1 1 d . . . B3A B 0.1326(5) 0.1626(2) 0.3964(4) 0.0216(11) Uani 1 1 d . . . H3A H 0.2117 0.1891 0.4023 0.026 Uiso 1 1 calc R . . B4A B 0.1376(5) 0.10937(19) 0.3253(4) 0.0205(11) Uani 1 1 d . . . H4A H 0.2197 0.1007 0.2835 0.025 Uiso 1 1 calc R . . B5A B 0.0514(5) 0.0616(2) 0.3767(4) 0.0201(10) Uani 1 1 d . . . H5A H 0.0775 0.0218 0.3694 0.024 Uiso 1 1 calc R . . B6A B -0.0093(5) 0.0844(2) 0.4779(4) 0.0204(11) Uani 1 1 d . . . H6A H -0.0230 0.0597 0.5374 0.024 Uiso 1 1 calc R . . B7A B -0.0236(5) 0.1825(2) 0.4021(4) 0.0244(11) Uani 1 1 d . . . H7A H -0.0471 0.2223 0.4118 0.029 Uiso 1 1 calc R . . B8A B 0.0353(6) 0.1591(2) 0.3004(4) 0.0241(12) Uani 1 1 d . . . H8A H 0.0501 0.1839 0.2413 0.029 Uiso 1 1 calc R . . B9A B -0.0159(5) 0.0972(2) 0.2863(4) 0.0217(11) Uani 1 1 d . . . H9A H -0.0355 0.0808 0.2184 0.026 Uiso 1 1 calc R . . B10A B -0.1059(5) 0.0815(2) 0.3809(4) 0.0227(11) Uani 1 1 d . . . H10A H -0.1845 0.0548 0.3759 0.027 Uiso 1 1 calc R . . B11A B -0.1114(5) 0.1348(2) 0.4507(4) 0.0248(12) Uani 1 1 d . . . H11A H -0.1939 0.1435 0.4921 0.030 Uiso 1 1 calc R . . B12A B -0.1149(5) 0.1421(2) 0.3329(4) 0.0241(11) Uani 1 1 d . . . H12A H -0.1994 0.1553 0.2956 0.029 Uiso 1 1 calc R . . C11A C 0.2562(4) 0.09012(16) 0.4914(3) 0.0182(9) Uani 1 1 d . . . C12A C 0.3714(5) 0.10144(18) 0.4562(3) 0.0215(10) Uani 1 1 d . . . F12A F 0.3845(3) 0.12927(11) 0.38304(19) 0.0269(7) Uani 1 1 d . . . C13A C 0.4819(4) 0.08503(18) 0.4955(3) 0.0234(10) Uani 1 1 d . . . F13A F 0.5867(3) 0.09747(12) 0.4551(2) 0.0309(7) Uani 1 1 d . . . C14A C 0.4843(5) 0.05819(18) 0.5746(3) 0.0244(10) Uani 1 1 d . . . C15A C 0.3714(5) 0.04894(19) 0.6134(3) 0.0242(10) Uani 1 1 d . . . F15A F 0.3649(3) 0.02581(13) 0.6920(2) 0.0357(8) Uani 1 1 d . . . C16A C 0.2601(4) 0.06397(18) 0.5727(3) 0.0221(10) Uani 1 1 d . . . F16A F 0.1581(3) 0.05351(12) 0.6173(2) 0.0312(7) Uani 1 1 d . . . C17A C 0.6056(5) 0.04275(19) 0.6197(4) 0.0261(11) Uani 1 1 d . . . F17A F 0.6953(3) 0.03501(17) 0.5613(3) 0.0534(11) Uani 1 1 d . . . F18A F 0.5958(3) 0.00197(13) 0.6672(3) 0.0441(9) Uani 1 1 d . . . F19A F 0.6488(3) 0.07815(12) 0.6758(2) 0.0381(8) Uani 1 1 d . . . C21A C 0.0634(4) 0.16454(17) 0.5811(3) 0.0181(9) Uani 1 1 d . . . C22A C 0.1584(4) 0.19766(17) 0.6058(3) 0.0193(9) Uani 1 1 d . . . F22A F 0.2412(3) 0.21272(11) 0.54662(18) 0.0246(6) Uani 1 1 d . . . C23A C 0.1737(4) 0.21644(17) 0.6919(3) 0.0201(9) Uani 1 1 d . . . F23A F 0.2687(3) 0.24764(10) 0.70635(19) 0.0254(6) Uani 1 1 d . . . C24A C 0.0957(5) 0.20352(17) 0.7606(3) 0.0207(10) Uani 1 1 d . . . C25A C 0.0014(4) 0.17038(17) 0.7376(3) 0.0205(10) Uani 1 1 d . . . F25A F -0.0790(3) 0.15565(11) 0.7994(2) 0.0263(6) Uani 1 1 d . . . C26A C -0.0149(4) 0.15172(17) 0.6520(3) 0.0221(10) Uani 1 1 d . . . F26A F -0.1083(3) 0.11975(12) 0.6417(2) 0.0293(7) Uani 1 1 d . . . C27A C 0.1080(5) 0.22379(19) 0.8550(3) 0.0261(11) Uani 1 1 d . . . F27A F 0.2193(3) 0.24108(17) 0.8737(2) 0.0501(10) Uani 1 1 d . . . F28A F 0.0876(3) 0.18881(12) 0.9158(2) 0.0344(8) Uani 1 1 d . . . F29A F 0.0255(4) 0.25929(14) 0.8683(2) 0.0478(10) Uani 1 1 d . . . C1B C 0.5329(4) 0.14804(17) 0.9785(3) 0.0193(9) Uani 1 1 d . . . C2B C 0.6288(4) 0.10306(16) 1.0226(3) 0.0183(9) Uani 1 1 d . . . B3B B 0.6290(5) 0.1614(2) 1.0722(4) 0.0205(11) Uani 1 1 d . . . H3B H 0.7094 0.1874 1.0704 0.025 Uiso 1 1 calc R . . B4B B 0.4733(5) 0.1831(2) 1.0650(4) 0.0232(11) Uani 1 1 d . . . H4B H 0.4515 0.2234 1.0587 0.028 Uiso 1 1 calc R . . B5B B 0.3813(5) 0.1376(2) 1.0098(4) 0.0244(12) Uani 1 1 d . . . H5B H 0.2987 0.1482 0.9677 0.029 Uiso 1 1 calc R . . B6B B 0.4794(5) 0.0874(2) 0.9801(4) 0.0220(11) Uani 1 1 d . . . H6B H 0.4622 0.0650 0.9178 0.026 Uiso 1 1 calc R . . B7B B 0.6320(5) 0.1060(2) 1.1377(4) 0.0215(11) Uani 1 1 d . . . H7B H 0.7144 0.0953 1.1801 0.026 Uiso 1 1 calc R . . B8B B 0.5341(6) 0.1566(2) 1.1663(4) 0.0251(12) Uani 1 1 d . . . H8B H 0.5517 0.1795 1.2278 0.030 Uiso 1 1 calc R . . B9B B 0.3806(5) 0.1415(2) 1.1280(4) 0.0260(12) Uani 1 1 d . . . H9B H 0.2972 0.1542 1.1648 0.031 Uiso 1 1 calc R . . B10B B 0.3857(5) 0.0826(2) 1.0745(4) 0.0247(12) Uani 1 1 d . . . H10B H 0.3055 0.0566 1.0753 0.030 Uiso 1 1 calc R . . B11B B 0.5419(5) 0.06066(19) 1.0807(4) 0.0207(11) Uani 1 1 d . . . H11B H 0.5654 0.0205 1.0848 0.025 Uiso 1 1 calc R . . B12B B 0.4794(5) 0.0941(2) 1.1723(4) 0.0244(12) Uani 1 1 d . . . H12B H 0.4606 0.0757 1.2381 0.029 Uiso 1 1 calc R . . C11B C 0.5587(4) 0.16758(17) 0.8856(3) 0.0195(9) Uani 1 1 d . . . C12B C 0.4794(4) 0.15800(17) 0.8124(3) 0.0211(10) Uani 1 1 d . . . F12B F 0.3761(3) 0.13052(12) 0.8188(2) 0.0284(7) Uani 1 1 d . . . C13B C 0.5001(4) 0.17570(18) 0.7270(3) 0.0214(10) Uani 1 1 d . . . F13B F 0.4174(3) 0.16351(11) 0.66176(19) 0.0259(6) Uani 1 1 d . . . C14B C 0.6009(4) 0.20515(18) 0.7078(3) 0.0211(10) Uani 1 1 d . . . C15B C 0.6811(4) 0.21534(17) 0.7793(3) 0.0205(10) Uani 1 1 d . . . F15B F 0.7815(3) 0.24341(11) 0.7684(2) 0.0256(6) Uani 1 1 d . . . C16B C 0.6617(4) 0.19669(17) 0.8646(3) 0.0186(9) Uani 1 1 d . . . F16B F 0.7496(3) 0.20766(11) 0.92594(18) 0.0234(6) Uani 1 1 d . . . C17B C 0.6168(5) 0.22340(19) 0.6125(4) 0.0290(11) Uani 1 1 d . . . F17B F 0.5298(5) 0.25649(15) 0.5907(3) 0.0609(13) Uani 1 1 d . . . F18B F 0.6029(3) 0.18675(13) 0.5536(2) 0.0379(8) Uani 1 1 d . . . F19B F 0.7262(5) 0.2429(2) 0.6002(2) 0.0716(16) Uani 1 1 d . . . C21B C 0.7452(4) 0.08845(16) 0.9755(3) 0.0172(9) Uani 1 1 d . . . C22B C 0.8636(4) 0.10237(17) 1.0089(3) 0.0191(9) Uani 1 1 d . . . F22B F 0.8781(3) 0.13250(11) 1.07860(19) 0.0251(6) Uani 1 1 d . . . C23B C 0.9717(4) 0.08521(18) 0.9713(3) 0.0217(10) Uani 1 1 d . . . F23B F 1.0789(3) 0.09952(11) 1.0101(2) 0.0270(7) Uani 1 1 d . . . C24B C 0.9700(4) 0.05492(18) 0.8971(3) 0.0219(10) Uani 1 1 d . . . C25B C 0.8555(4) 0.04045(17) 0.8627(3) 0.0209(10) Uani 1 1 d . . . F25B F 0.8437(3) 0.01087(12) 0.7919(2) 0.0322(7) Uani 1 1 d . . . C26B C 0.7470(4) 0.05665(17) 0.9012(3) 0.0190(9) Uani 1 1 d . . . F26B F 0.6424(3) 0.03995(11) 0.8626(2) 0.0276(7) Uani 1 1 d . . . C27B C 1.0933(5) 0.04009(19) 0.8572(4) 0.0251(11) Uani 1 1 d . . . F27B F 1.1581(4) 0.01156(16) 0.9135(3) 0.0540(11) Uani 1 1 d . . . F28B F 1.0794(3) 0.01589(13) 0.7806(2) 0.0410(9) Uani 1 1 d . . . F29B F 1.1600(3) 0.07968(12) 0.8399(3) 0.0400(9) 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 C1A 0.017(2) 0.014(2) 0.023(2) 0.0005(17) 0.0006(18) 0.0024(17) C2A 0.014(2) 0.015(2) 0.028(2) -0.0022(18) -0.0004(18) -0.0012(17) B3A 0.024(3) 0.015(2) 0.026(3) 0.000(2) 0.002(2) 0.000(2) B4A 0.026(3) 0.013(2) 0.023(3) 0.0009(19) 0.002(2) -0.003(2) B5A 0.020(3) 0.016(2) 0.024(3) -0.005(2) 0.000(2) 0.001(2) B6A 0.016(2) 0.017(3) 0.029(3) -0.002(2) 0.001(2) 0.0008(19) B7A 0.023(3) 0.019(3) 0.031(3) -0.004(2) -0.002(2) 0.001(2) B8A 0.029(3) 0.016(3) 0.027(3) 0.000(2) -0.005(2) 0.005(2) B9A 0.021(3) 0.015(2) 0.029(3) -0.003(2) -0.001(2) 0.001(2) B10A 0.016(3) 0.019(3) 0.033(3) -0.004(2) -0.004(2) 0.001(2) B11A 0.015(3) 0.023(3) 0.036(3) -0.006(2) -0.004(2) 0.000(2) B12A 0.020(3) 0.018(3) 0.035(3) -0.002(2) -0.005(2) 0.000(2) C11A 0.016(2) 0.013(2) 0.025(2) -0.0022(17) -0.0011(18) 0.0007(17) C12A 0.022(2) 0.019(2) 0.023(2) 0.0011(18) 0.0052(19) 0.0019(19) F12A 0.0199(14) 0.0341(17) 0.0268(15) 0.0068(12) 0.0047(11) -0.0026(12) C13A 0.017(2) 0.022(2) 0.031(3) -0.005(2) 0.0034(19) -0.0013(18) F13A 0.0134(14) 0.0364(18) 0.0429(18) -0.0008(14) 0.0054(12) -0.0017(12) C14A 0.022(2) 0.020(2) 0.031(3) -0.005(2) -0.003(2) 0.0036(19) C15A 0.024(3) 0.021(2) 0.027(3) 0.0032(19) -0.002(2) 0.0026(19) F15A 0.0303(17) 0.0431(19) 0.0336(17) 0.0140(14) -0.0020(13) 0.0092(14) C16A 0.018(2) 0.022(2) 0.027(2) 0.0015(19) 0.0036(19) 0.0010(18) F16A 0.0248(16) 0.0388(18) 0.0303(16) 0.0137(13) 0.0048(12) 0.0025(13) C17A 0.020(2) 0.019(2) 0.039(3) -0.002(2) -0.003(2) 0.0038(19) F17A 0.0297(19) 0.085(3) 0.046(2) -0.001(2) 0.0015(16) 0.031(2) F18A 0.0302(18) 0.0275(17) 0.074(3) 0.0161(17) -0.0188(17) -0.0008(14) F19A 0.0289(17) 0.0272(17) 0.057(2) -0.0084(15) -0.0174(15) 0.0015(13) C21A 0.013(2) 0.015(2) 0.026(2) -0.0010(17) 0.0016(18) 0.0022(17) C22A 0.013(2) 0.015(2) 0.030(2) 0.0010(18) -0.0004(18) 0.0006(17) F22A 0.0239(15) 0.0255(15) 0.0246(14) -0.0008(11) 0.0020(11) -0.0078(12) C23A 0.018(2) 0.014(2) 0.027(2) -0.0007(18) -0.0030(18) 0.0004(17) F23A 0.0237(15) 0.0237(15) 0.0289(15) -0.0026(12) -0.0002(12) -0.0092(12) C24A 0.022(2) 0.015(2) 0.025(2) 0.0010(18) -0.0022(19) 0.0020(18) C25A 0.018(2) 0.018(2) 0.026(2) 0.0017(18) 0.0038(18) 0.0042(18) F25A 0.0212(14) 0.0287(16) 0.0292(15) 0.0005(12) 0.0053(12) -0.0043(12) C26A 0.015(2) 0.016(2) 0.035(3) 0.0001(19) 0.0009(19) -0.0026(18) F26A 0.0221(15) 0.0325(17) 0.0334(16) -0.0063(13) 0.0045(12) -0.0136(12) C27A 0.030(3) 0.023(3) 0.026(3) 0.001(2) -0.002(2) -0.001(2) F27A 0.038(2) 0.081(3) 0.0307(18) -0.0079(18) -0.0020(15) -0.031(2) F28A 0.049(2) 0.0289(17) 0.0255(15) 0.0046(13) 0.0004(14) -0.0067(15) F29A 0.074(3) 0.038(2) 0.0313(18) -0.0108(15) -0.0065(17) 0.0298(19) C1B 0.015(2) 0.017(2) 0.027(2) 0.0019(18) 0.0028(18) 0.0032(17) C2B 0.018(2) 0.012(2) 0.025(2) 0.0007(17) 0.0022(18) 0.0042(17) B3B 0.022(3) 0.014(2) 0.025(3) -0.001(2) 0.003(2) 0.000(2) B4B 0.020(3) 0.019(3) 0.030(3) 0.000(2) 0.007(2) 0.006(2) B5B 0.022(3) 0.019(3) 0.032(3) 0.003(2) 0.005(2) 0.002(2) B6B 0.019(3) 0.017(3) 0.030(3) 0.002(2) 0.005(2) -0.003(2) B7B 0.023(3) 0.017(3) 0.025(3) 0.003(2) 0.002(2) 0.004(2) B8B 0.029(3) 0.020(3) 0.027(3) 0.003(2) 0.008(2) 0.005(2) B9B 0.021(3) 0.019(3) 0.038(3) 0.008(2) 0.013(2) 0.003(2) B10B 0.019(3) 0.020(3) 0.036(3) 0.006(2) 0.008(2) 0.000(2) B11B 0.019(3) 0.014(2) 0.029(3) 0.002(2) 0.003(2) 0.0020(19) B12B 0.023(3) 0.016(3) 0.035(3) 0.003(2) 0.008(2) 0.000(2) C11B 0.016(2) 0.015(2) 0.027(2) 0.0014(18) 0.0033(18) 0.0053(17) C12B 0.013(2) 0.017(2) 0.034(3) -0.0004(19) 0.0024(19) -0.0008(17) F12B 0.0175(14) 0.0337(17) 0.0340(16) 0.0046(13) -0.0015(12) -0.0099(12) C13B 0.019(2) 0.018(2) 0.027(2) -0.0028(19) -0.0014(19) 0.0031(18) F13B 0.0219(15) 0.0279(16) 0.0278(15) -0.0014(12) -0.0033(12) -0.0028(12) C14B 0.019(2) 0.019(2) 0.026(2) -0.0019(19) 0.0036(18) 0.0024(18) C15B 0.018(2) 0.014(2) 0.029(2) -0.0010(18) 0.0058(19) -0.0011(17) F15B 0.0212(15) 0.0244(15) 0.0314(16) 0.0033(12) 0.0043(12) -0.0089(11) C16B 0.013(2) 0.017(2) 0.026(2) -0.0013(18) 0.0000(18) 0.0020(17) F16B 0.0190(14) 0.0260(15) 0.0251(14) 0.0002(11) -0.0016(11) -0.0075(11) C17B 0.039(3) 0.019(2) 0.029(3) -0.003(2) 0.002(2) -0.004(2) F17B 0.100(4) 0.048(2) 0.034(2) 0.0128(17) 0.008(2) 0.037(2) F18B 0.049(2) 0.0368(19) 0.0284(16) -0.0073(14) 0.0065(15) -0.0062(16) F19B 0.077(3) 0.110(4) 0.0279(19) 0.004(2) 0.0053(19) -0.070(3) C21B 0.017(2) 0.012(2) 0.023(2) 0.0015(17) 0.0017(17) -0.0016(17) C22B 0.017(2) 0.017(2) 0.023(2) 0.0016(18) 0.0020(18) 0.0030(17) F22B 0.0195(14) 0.0285(16) 0.0273(15) -0.0088(12) -0.0012(11) -0.0043(12) C23B 0.013(2) 0.023(2) 0.029(3) 0.0035(19) -0.0012(18) -0.0012(18) F23B 0.0144(14) 0.0287(16) 0.0378(17) -0.0007(13) -0.0027(12) -0.0024(11) C24B 0.018(2) 0.018(2) 0.030(3) 0.0046(19) 0.0077(19) 0.0041(18) C25B 0.020(2) 0.016(2) 0.026(2) -0.0021(18) 0.0020(19) 0.0029(18) F25B 0.0261(16) 0.0373(18) 0.0333(17) -0.0144(14) 0.0037(13) 0.0029(13) C26B 0.016(2) 0.017(2) 0.024(2) 0.0002(18) 0.0013(18) 0.0004(17) F26B 0.0173(14) 0.0297(16) 0.0357(16) -0.0118(13) -0.0023(12) 0.0006(12) C27B 0.018(2) 0.020(2) 0.037(3) 0.001(2) 0.009(2) 0.0030(19) F27B 0.038(2) 0.067(3) 0.057(2) 0.022(2) 0.0148(17) 0.0344(19) F28B 0.0356(19) 0.0407(19) 0.048(2) -0.0168(16) 0.0202(15) -0.0073(15) F29B 0.0248(16) 0.0263(17) 0.070(2) -0.0070(16) 0.0206(16) -0.0079(13) _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 C1A C11A 1.529(6) . ? C1A C2A 1.713(6) . ? C1A B4A 1.723(7) . ? C1A B3A 1.727(7) . ? C1A B5A 1.741(7) . ? C1A B6A 1.767(7) . ? C2A C21A 1.518(7) . ? C2A B7A 1.723(7) . ? C2A B11A 1.724(7) . ? C2A B6A 1.749(7) . ? C2A B3A 1.757(7) . ? B3A B8A 1.761(8) . ? B3A B7A 1.779(8) . ? B3A B4A 1.789(8) . ? B3A H3A 1.1200 . ? B4A B5A 1.778(8) . ? B4A B8A 1.779(8) . ? B4A B9A 1.782(8) . ? B4A H4A 1.1200 . ? B5A B6A 1.768(8) . ? B5A B10A 1.791(8) . ? B5A B9A 1.798(8) . ? B5A H5A 1.1200 . ? B6A B10A 1.768(8) . ? B6A B11A 1.799(8) . ? B6A H6A 1.1200 . ? B7A B11A 1.767(8) . ? B7A B8A 1.771(8) . ? B7A B12A 1.788(8) . ? B7A H7A 1.1200 . ? B8A B12A 1.768(8) . ? B8A B9A 1.778(8) . ? B8A H8A 1.1200 . ? B9A B12A 1.771(8) . ? B9A B10A 1.779(8) . ? B9A H9A 1.1200 . ? B10A B11A 1.780(8) . ? B10A B12A 1.791(8) . ? B10A H10A 1.1200 . ? B11A B12A 1.763(9) . ? B11A H11A 1.1200 . ? B12A H12A 1.1200 . ? C11A C12A 1.397(7) . ? C11A C16A 1.402(7) . ? C12A F12A 1.334(6) . ? C12A C13A 1.395(7) . ? C13A F13A 1.338(6) . ? C13A C14A 1.383(7) . ? C14A C15A 1.385(7) . ? C14A C17A 1.523(7) . ? C15A F15A 1.330(6) . ? C15A C16A 1.399(7) . ? C16A F16A 1.330(6) . ? C17A F18A 1.317(6) . ? C17A F17A 1.334(6) . ? C17A F19A 1.348(6) . ? C21A C22A 1.408(6) . ? C21A C26A 1.410(7) . ? C22A F22A 1.333(5) . ? C22A C23A 1.386(7) . ? C23A F23A 1.346(5) . ? C23A C24A 1.384(7) . ? C24A C25A 1.397(7) . ? C24A C27A 1.512(7) . ? C25A F25A 1.340(6) . ? C25A C26A 1.378(7) . ? C26A F26A 1.339(5) . ? C27A F27A 1.318(6) . ? C27A F29A 1.330(6) . ? C27A F28A 1.331(6) . ? C1B C11B 1.511(7) . ? C1B C2B 1.723(6) . ? C1B B4B 1.735(7) . ? C1B B5B 1.740(7) . ? C1B B6B 1.742(7) . ? C1B B3B 1.761(7) . ? C2B C21B 1.508(6) . ? C2B B7B 1.714(7) . ? C2B B11B 1.728(7) . ? C2B B3B 1.745(7) . ? C2B B6B 1.777(7) . ? B3B B8B 1.758(8) . ? B3B B4B 1.788(8) . ? B3B B7B 1.791(8) . ? B3B H3B 1.1200 . ? B4B B5B 1.777(8) . ? B4B B8B 1.783(8) . ? B4B B9B 1.788(8) . ? B4B H4B 1.1200 . ? B5B B9B 1.762(9) . ? B5B B10B 1.773(8) . ? B5B B6B 1.787(8) . ? B5B H5B 1.1200 . ? B6B B10B 1.754(8) . ? B6B B11B 1.785(8) . ? B6B H6B 1.1200 . ? B7B B12B 1.771(8) . ? B7B B11B 1.774(8) . ? B7B B8B 1.790(8) . ? B7B H7B 1.1200 . ? B8B B9B 1.794(9) . ? B8B B12B 1.797(8) . ? B8B H8B 1.1200 . ? B9B B10B 1.783(8) . ? B9B B12B 1.789(8) . ? B9B H9B 1.1200 . ? B10B B12B 1.785(9) . ? B10B B11B 1.795(8) . ? B10B H10B 1.1200 . ? B11B B12B 1.781(8) . ? B11B H11B 1.1200 . ? B12B H12B 1.1200 . ? C11B C12B 1.399(7) . ? C11B C16B 1.407(7) . ? C12B F12B 1.349(5) . ? C12B C13B 1.380(7) . ? C13B F13B 1.349(6) . ? C13B C14B 1.387(7) . ? C14B C15B 1.388(7) . ? C14B C17B 1.514(7) . ? C15B F15B 1.339(5) . ? C15B C16B 1.385(7) . ? C16B F16B 1.339(5) . ? C17B F19B 1.314(7) . ? C17B F18B 1.331(6) . ? C17B F17B 1.337(7) . ? C21B C26B 1.402(7) . ? C21B C22B 1.418(6) . ? C22B F22B 1.327(6) . ? C22B C23B 1.387(7) . ? C23B F23B 1.344(5) . ? C23B C24B 1.375(7) . ? C24B C25B 1.389(7) . ? C24B C27B 1.526(6) . ? C25B F25B 1.329(6) . ? C25B C26B 1.389(7) . ? C26B F26B 1.339(5) . ? C27B F28B 1.321(6) . ? C27B F29B 1.322(6) . ? C27B F27B 1.330(6) . ? 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 C11A C1A C2A 119.5(4) . . ? C11A C1A B4A 119.4(4) . . ? C2A C1A B4A 110.5(3) . . ? C11A C1A B3A 115.2(4) . . ? C2A C1A B3A 61.4(3) . . ? B4A C1A B3A 62.5(3) . . ? C11A C1A B5A 123.2(4) . . ? C2A C1A B5A 109.1(3) . . ? B4A C1A B5A 61.8(3) . . ? B3A C1A B5A 112.8(4) . . ? C11A C1A B6A 121.9(4) . . ? C2A C1A B6A 60.3(3) . . ? B4A C1A B6A 111.2(4) . . ? B3A C1A B6A 112.1(4) . . ? B5A C1A B6A 60.5(3) . . ? C21A C2A C1A 119.3(4) . . ? C21A C2A B7A 123.0(4) . . ? C1A C2A B7A 109.4(4) . . ? C21A C2A B11A 119.6(4) . . ? C1A C2A B11A 110.6(4) . . ? B7A C2A B11A 61.7(3) . . ? C21A C2A B6A 115.5(4) . . ? C1A C2A B6A 61.4(3) . . ? B7A C2A B6A 112.7(4) . . ? B11A C2A B6A 62.4(3) . . ? C21A C2A B3A 121.8(4) . . ? C1A C2A B3A 59.7(3) . . ? B7A C2A B3A 61.5(3) . . ? B11A C2A B3A 111.6(4) . . ? B6A C2A B3A 111.5(4) . . ? C1A B3A C2A 58.9(3) . . ? C1A B3A B8A 105.7(4) . . ? C2A B3A B8A 104.9(4) . . ? C1A B3A B7A 106.2(4) . . ? C2A B3A B7A 58.3(3) . . ? B8A B3A B7A 60.0(3) . . ? C1A B3A B4A 58.7(3) . . ? C2A B3A B4A 105.5(4) . . ? B8A B3A B4A 60.2(3) . . ? B7A B3A B4A 108.2(4) . . ? C1A B3A H3A 123.3 . . ? C2A B3A H3A 124.1 . . ? B8A B3A H3A 122.8 . . ? B7A B3A H3A 121.9 . . ? B4A B3A H3A 122.0 . . ? C1A B4A B5A 59.6(3) . . ? C1A B4A B8A 105.1(4) . . ? B5A B4A B8A 108.1(4) . . ? C1A B4A B9A 106.5(4) . . ? B5A B4A B9A 60.7(3) . . ? B8A B4A B9A 59.9(3) . . ? C1A B4A B3A 58.9(3) . . ? B5A B4A B3A 108.1(4) . . ? B8A B4A B3A 59.1(3) . . ? B9A B4A B3A 107.6(4) . . ? C1A B4A H4A 123.7 . . ? B5A B4A H4A 121.0 . . ? B8A B4A H4A 122.8 . . ? B9A B4A H4A 121.8 . . ? B3A B4A H4A 122.1 . . ? C1A B5A B6A 60.5(3) . . ? C1A B5A B4A 58.6(3) . . ? B6A B5A B4A 108.6(4) . . ? C1A B5A B10A 106.2(4) . . ? B6A B5A B10A 59.6(3) . . ? B4A B5A B10A 107.7(4) . . ? C1A B5A B9A 105.1(4) . . ? B6A B5A B9A 107.3(4) . . ? B4A B5A B9A 59.8(3) . . ? B10A B5A B9A 59.4(3) . . ? C1A B5A H5A 123.5 . . ? B6A B5A H5A 121.2 . . ? B4A B5A H5A 121.6 . . ? B10A B5A H5A 122.4 . . ? B9A B5A H5A 123.0 . . ? C2A B6A C1A 58.3(3) . . ? C2A B6A B5A 106.2(4) . . ? C1A B6A B5A 59.0(3) . . ? C2A B6A B10A 105.6(4) . . ? C1A B6A B10A 106.1(4) . . ? B5A B6A B10A 60.9(3) . . ? C2A B6A B11A 58.1(3) . . ? C1A B6A B11A 104.8(4) . . ? B5A B6A B11A 108.1(4) . . ? B10A B6A B11A 59.9(3) . . ? C2A B6A H6A 123.8 . . ? C1A B6A H6A 123.9 . . ? B5A B6A H6A 121.4 . . ? B10A B6A H6A 122.2 . . ? B11A B6A H6A 122.7 . . ? C2A B7A B11A 59.2(3) . . ? C2A B7A B8A 105.9(4) . . ? B11A B7A B8A 107.1(4) . . ? C2A B7A B3A 60.2(3) . . ? B11A B7A B3A 108.6(4) . . ? B8A B7A B3A 59.5(3) . . ? C2A B7A B12A 105.7(4) . . ? B11A B7A B12A 59.5(3) . . ? B8A B7A B12A 59.6(3) . . ? B3A B7A B12A 107.6(4) . . ? C2A B7A H7A 123.2 . . ? B11A B7A H7A 121.8 . . ? B8A B7A H7A 122.8 . . ? B3A B7A H7A 121.2 . . ? B12A B7A H7A 122.6 . . ? B3A B8A B12A 109.4(4) . . ? B3A B8A B7A 60.5(3) . . ? B12A B8A B7A 60.7(3) . . ? B3A B8A B9A 109.1(4) . . ? B12A B8A B9A 59.9(3) . . ? B7A B8A B9A 108.7(4) . . ? B3A B8A B4A 60.7(3) . . ? B12A B8A B4A 108.6(4) . . ? B7A B8A B4A 109.0(4) . . ? B9A B8A B4A 60.1(3) . . ? B3A B8A H8A 120.8 . . ? B12A B8A H8A 121.2 . . ? B7A B8A H8A 121.1 . . ? B9A B8A H8A 121.5 . . ? B4A B8A H8A 121.3 . . ? B12A B9A B8A 59.8(3) . . ? B12A B9A B10A 60.6(3) . . ? B8A B9A B10A 107.9(4) . . ? B12A B9A B4A 108.3(4) . . ? B8A B9A B4A 60.0(3) . . ? B10A B9A B4A 108.0(4) . . ? B12A B9A B5A 108.4(4) . . ? B8A B9A B5A 107.3(4) . . ? B10A B9A B5A 60.1(3) . . ? B4A B9A B5A 59.6(3) . . ? B12A B9A H9A 121.3 . . ? B8A B9A H9A 122.2 . . ? B10A B9A H9A 121.5 . . ? B4A B9A H9A 121.8 . . ? B5A B9A H9A 122.0 . . ? B6A B10A B9A 108.1(4) . . ? B6A B10A B11A 60.9(3) . . ? B9A B10A B11A 107.0(4) . . ? B6A B10A B5A 59.6(3) . . ? B9A B10A B5A 60.5(3) . . ? B11A B10A B5A 108.0(4) . . ? B6A B10A B12A 108.2(4) . . ? B9A B10A B12A 59.5(3) . . ? B11A B10A B12A 59.2(3) . . ? B5A B10A B12A 107.9(4) . . ? B6A B10A H10A 121.3 . . ? B9A B10A H10A 122.0 . . ? B11A B10A H10A 122.0 . . ? B5A B10A H10A 121.7 . . ? B12A B10A H10A 122.1 . . ? C2A B11A B12A 106.7(4) . . ? C2A B11A B7A 59.1(3) . . ? B12A B11A B7A 60.9(3) . . ? C2A B11A B10A 106.2(4) . . ? B12A B11A B10A 60.7(3) . . ? B7A B11A B10A 109.2(4) . . ? C2A B11A B6A 59.5(3) . . ? B12A B11A B6A 108.0(4) . . ? B7A B11A B6A 108.3(4) . . ? B10A B11A B6A 59.2(3) . . ? C2A B11A H11A 123.4 . . ? B12A B11A H11A 121.5 . . ? B7A B11A H11A 120.9 . . ? B10A B11A H11A 121.8 . . ? B6A B11A H11A 121.9 . . ? B11A B12A B8A 107.4(4) . . ? B11A B12A B9A 108.1(4) . . ? B8A B12A B9A 60.3(3) . . ? B11A B12A B7A 59.7(3) . . ? B8A B12A B7A 59.7(3) . . ? B9A B12A B7A 108.3(4) . . ? B11A B12A B10A 60.1(3) . . ? B8A B12A B10A 107.8(4) . . ? B9A B12A B10A 59.9(3) . . ? B7A B12A B10A 107.8(4) . . ? B11A B12A H12A 121.9 . . ? B8A B12A H12A 122.0 . . ? B9A B12A H12A 121.4 . . ? B7A B12A H12A 121.8 . . ? B10A B12A H12A 121.8 . . ? C12A C11A C16A 115.0(4) . . ? C12A C11A C1A 121.0(4) . . ? C16A C11A C1A 123.9(4) . . ? F12A C12A C13A 114.7(4) . . ? F12A C12A C11A 122.7(4) . . ? C13A C12A C11A 122.6(4) . . ? F13A C13A C14A 120.9(4) . . ? F13A C13A C12A 117.4(4) . . ? C14A C13A C12A 121.7(5) . . ? C13A C14A C15A 116.6(5) . . ? C13A C14A C17A 121.4(5) . . ? C15A C14A C17A 121.8(5) . . ? F15A C15A C14A 121.0(4) . . ? F15A C15A C16A 117.2(4) . . ? C14A C15A C16A 121.8(5) . . ? F16A C16A C15A 116.1(4) . . ? F16A C16A C11A 121.8(4) . . ? C15A C16A C11A 122.1(4) . . ? F18A C17A F17A 106.5(4) . . ? F18A C17A F19A 107.2(4) . . ? F17A C17A F19A 105.5(4) . . ? F18A C17A C14A 112.9(4) . . ? F17A C17A C14A 112.9(4) . . ? F19A C17A C14A 111.3(4) . . ? C22A C21A C26A 114.2(4) . . ? C22A C21A C2A 124.8(4) . . ? C26A C21A C2A 120.9(4) . . ? F22A C22A C23A 115.4(4) . . ? F22A C22A C21A 121.4(4) . . ? C23A C22A C21A 123.3(4) . . ? F23A C23A C24A 121.2(4) . . ? F23A C23A C22A 117.1(4) . . ? C24A C23A C22A 121.7(4) . . ? C23A C24A C25A 115.8(4) . . ? C23A C24A C27A 123.4(4) . . ? C25A C24A C27A 120.8(4) . . ? F25A C25A C26A 116.8(4) . . ? F25A C25A C24A 120.4(4) . . ? C26A C25A C24A 122.8(4) . . ? F26A C26A C25A 115.2(4) . . ? F26A C26A C21A 122.6(4) . . ? C25A C26A C21A 122.2(4) . . ? F27A C27A F29A 109.0(5) . . ? F27A C27A F28A 105.8(4) . . ? F29A C27A F28A 107.1(4) . . ? F27A C27A C24A 112.9(4) . . ? F29A C27A C24A 110.7(4) . . ? F28A C27A C24A 111.1(4) . . ? C11B C1B C2B 118.4(4) . . ? C11B C1B B4B 124.4(4) . . ? C2B C1B B4B 109.6(4) . . ? C11B C1B B5B 119.6(4) . . ? C2B C1B B5B 110.4(4) . . ? B4B C1B B5B 61.5(3) . . ? C11B C1B B6B 114.2(4) . . ? C2B C1B B6B 61.7(3) . . ? B4B C1B B6B 112.2(4) . . ? B5B C1B B6B 61.7(3) . . ? C11B C1B B3B 122.3(4) . . ? C2B C1B B3B 60.1(3) . . ? B4B C1B B3B 61.5(3) . . ? B5B C1B B3B 111.6(4) . . ? B6B C1B B3B 112.0(4) . . ? C21B C2B B7B 118.4(4) . . ? C21B C2B C1B 120.8(4) . . ? B7B C2B C1B 110.4(3) . . ? C21B C2B B11B 121.8(4) . . ? B7B C2B B11B 62.1(3) . . ? C1B C2B B11B 109.3(3) . . ? C21B C2B B3B 116.1(4) . . ? B7B C2B B3B 62.4(3) . . ? C1B C2B B3B 61.0(3) . . ? B11B C2B B3B 112.8(4) . . ? C21B C2B B6B 122.4(4) . . ? B7B C2B B6B 111.6(4) . . ? C1B C2B B6B 59.7(3) . . ? B11B C2B B6B 61.2(3) . . ? B3B C2B B6B 111.1(3) . . ? C2B B3B B8B 105.8(4) . . ? C2B B3B C1B 58.8(3) . . ? B8B B3B C1B 105.6(4) . . ? C2B B3B B4B 106.2(4) . . ? B8B B3B B4B 60.4(3) . . ? C1B B3B B4B 58.5(3) . . ? C2B B3B B7B 58.0(3) . . ? B8B B3B B7B 60.6(3) . . ? C1B B3B B7B 105.2(4) . . ? B4B B3B B7B 108.4(4) . . ? C2B B3B H3B 123.6 . . ? B8B B3B H3B 122.3 . . ? C1B B3B H3B 123.9 . . ? B4B B3B H3B 121.7 . . ? B7B B3B H3B 122.3 . . ? C1B B4B B5B 59.4(3) . . ? C1B B4B B8B 105.6(4) . . ? B5B B4B B8B 107.7(4) . . ? C1B B4B B3B 60.0(3) . . ? B5B B4B B3B 108.6(4) . . ? B8B B4B B3B 59.0(3) . . ? C1B B4B B9B 105.3(4) . . ? B5B B4B B9B 59.2(3) . . ? B8B B4B B9B 60.3(3) . . ? B3B B4B B9B 107.5(4) . . ? C1B B4B H4B 123.5 . . ? B5B B4B H4B 121.5 . . ? B8B B4B H4B 122.5 . . ? B3B B4B H4B 121.5 . . ? B9B B4B H4B 122.6 . . ? C1B B5B B9B 106.2(4) . . ? C1B B5B B10B 105.5(4) . . ? B9B B5B B10B 60.6(3) . . ? C1B B5B B4B 59.1(3) . . ? B9B B5B B4B 60.7(3) . . ? B10B B5B B4B 108.9(4) . . ? C1B B5B B6B 59.2(3) . . ? B9B B5B B6B 107.9(4) . . ? B10B B5B B6B 59.0(3) . . ? B4B B5B B6B 108.2(4) . . ? C1B B5B H5B 123.8 . . ? B9B B5B H5B 121.6 . . ? B10B B5B H5B 122.2 . . ? B4B B5B H5B 121.0 . . ? B6B B5B H5B 122.0 . . ? C1B B6B B10B 106.2(4) . . ? C1B B6B C2B 58.6(3) . . ? B10B B6B C2B 105.7(4) . . ? C1B B6B B11B 105.9(4) . . ? B10B B6B B11B 60.9(3) . . ? C2B B6B B11B 58.0(3) . . ? C1B B6B B5B 59.1(3) . . ? B10B B6B B5B 60.1(3) . . ? C2B B6B B5B 105.8(4) . . ? B11B B6B B5B 108.6(4) . . ? C1B B6B H6B 123.4 . . ? B10B B6B H6B 122.2 . . ? C2B B6B H6B 124.0 . . ? B11B B6B H6B 121.8 . . ? B5B B6B H6B 121.8 . . ? C2B B7B B12B 106.3(4) . . ? C2B B7B B11B 59.3(3) . . ? B12B B7B B11B 60.3(3) . . ? C2B B7B B8B 105.7(4) . . ? B12B B7B B8B 60.6(3) . . ? B11B B7B B8B 108.7(4) . . ? C2B B7B B3B 59.7(3) . . ? B12B B7B B3B 107.7(4) . . ? B11B B7B B3B 108.4(4) . . ? B8B B7B B3B 58.8(3) . . ? C2B B7B H7B 123.4 . . ? B12B B7B H7B 121.9 . . ? B11B B7B H7B 121.0 . . ? B8B B7B H7B 122.3 . . ? B3B B7B H7B 121.9 . . ? B3B B8B B4B 60.7(3) . . ? B3B B8B B7B 60.6(3) . . ? B4B B8B B7B 108.6(4) . . ? B3B B8B B9B 108.6(4) . . ? B4B B8B B9B 60.0(3) . . ? B7B B8B B9B 107.5(4) . . ? B3B B8B B12B 108.0(4) . . ? B4B B8B B12B 107.8(4) . . ? B7B B8B B12B 59.2(3) . . ? B9B B8B B12B 59.8(3) . . ? B3B B8B H8B 121.0 . . ? B4B B8B H8B 121.3 . . ? B7B B8B H8B 121.8 . . ? B9B B8B H8B 121.9 . . ? B12B B8B H8B 122.3 . . ? B5B B9B B10B 60.0(3) . . ? B5B B9B B4B 60.1(3) . . ? B10B B9B B4B 107.9(4) . . ? B5B B9B B12B 108.1(4) . . ? B10B B9B B12B 60.0(3) . . ? B4B B9B B12B 107.9(4) . . ? B5B B9B B8B 107.9(4) . . ? B10B B9B B8B 108.0(4) . . ? B4B B9B B8B 59.7(3) . . ? B12B B9B B8B 60.2(3) . . ? B5B B9B H9B 121.7 . . ? B10B B9B H9B 121.8 . . ? B4B B9B H9B 121.9 . . ? B12B B9B H9B 121.6 . . ? B8B B9B H9B 121.8 . . ? B6B B10B B5B 60.9(3) . . ? B6B B10B B9B 108.4(4) . . ? B5B B10B B9B 59.4(3) . . ? B6B B10B B12B 108.1(4) . . ? B5B B10B B12B 107.8(4) . . ? B9B B10B B12B 60.2(3) . . ? B6B B10B B11B 60.4(3) . . ? B5B B10B B11B 108.8(4) . . ? B9B B10B B11B 108.1(4) . . ? B12B B10B B11B 59.7(3) . . ? B6B B10B H10B 121.2 . . ? B5B B10B H10B 121.5 . . ? B9B B10B H10B 121.8 . . ? B12B B10B H10B 122.0 . . ? B11B B10B H10B 121.5 . . ? C2B B11B B7B 58.6(3) . . ? C2B B11B B12B 105.3(4) . . ? B7B B11B B12B 59.7(3) . . ? C2B B11B B6B 60.8(3) . . ? B7B B11B B6B 108.4(4) . . ? B12B B11B B6B 107.0(4) . . ? C2B B11B B10B 106.0(4) . . ? B7B B11B B10B 107.7(4) . . ? B12B B11B B10B 59.9(3) . . ? B6B B11B B10B 58.7(3) . . ? C2B B11B H11B 123.3 . . ? B7B B11B H11B 121.6 . . ? B12B B11B H11B 122.8 . . ? B6B B11B H11B 121.5 . . ? B10B B11B H11B 122.6 . . ? B7B B12B B11B 60.0(3) . . ? B7B B12B B10B 108.3(4) . . ? B11B B12B B10B 60.4(3) . . ? B7B B12B B9B 108.5(4) . . ? B11B B12B B9B 108.5(4) . . ? B10B B12B B9B 59.9(3) . . ? B7B B12B B8B 60.2(3) . . ? B11B B12B B8B 108.1(4) . . ? B10B B12B B8B 107.8(4) . . ? B9B B12B B8B 60.0(3) . . ? B7B B12B H12B 121.4 . . ? B11B B12B H12B 121.5 . . ? B10B B12B H12B 121.7 . . ? B9B B12B H12B 121.5 . . ? B8B B12B H12B 121.8 . . ? C12B C11B C16B 114.1(4) . . ? C12B C11B C1B 121.7(4) . . ? C16B C11B C1B 124.2(4) . . ? F12B C12B C13B 114.0(4) . . ? F12B C12B C11B 123.0(4) . . ? C13B C12B C11B 122.9(4) . . ? F13B C13B C12B 117.3(4) . . ? F13B C13B C14B 120.5(4) . . ? C12B C13B C14B 122.2(5) . . ? C13B C14B C15B 116.1(4) . . ? C13B C14B C17B 119.0(5) . . ? C15B C14B C17B 124.9(4) . . ? F15B C15B C16B 117.2(4) . . ? F15B C15B C14B 121.1(4) . . ? C16B C15B C14B 121.7(4) . . ? F16B C16B C15B 115.1(4) . . ? F16B C16B C11B 122.0(4) . . ? C15B C16B C11B 122.9(4) . . ? F19B C17B F18B 107.4(5) . . ? F19B C17B F17B 109.3(5) . . ? F18B C17B F17B 105.7(5) . . ? F19B C17B C14B 112.4(5) . . ? F18B C17B C14B 111.1(4) . . ? F17B C17B C14B 110.7(4) . . ? C26B C21B C22B 114.4(4) . . ? C26B C21B C2B 123.5(4) . . ? C22B C21B C2B 121.8(4) . . ? F22B C22B C23B 115.7(4) . . ? F22B C22B C21B 121.9(4) . . ? C23B C22B C21B 122.3(4) . . ? F23B C23B C24B 121.0(4) . . ? F23B C23B C22B 117.3(4) . . ? C24B C23B C22B 121.7(4) . . ? C23B C24B C25B 117.5(4) . . ? C23B C24B C27B 118.1(4) . . ? C25B C24B C27B 124.4(5) . . ? F25B C25B C24B 122.3(4) . . ? F25B C25B C26B 116.7(4) . . ? C24B C25B C26B 121.1(4) . . ? F26B C26B C25B 115.6(4) . . ? F26B C26B C21B 121.4(4) . . ? C25B C26B C21B 123.0(4) . . ? F28B C27B F29B 106.7(4) . . ? F28B C27B F27B 107.7(4) . . ? F29B C27B F27B 108.1(5) . . ? F28B C27B C24B 112.4(4) . . ? F29B C27B C24B 110.4(4) . . ? F27B C27B C24B 111.3(4) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C11A C1A C2A C21A -7.3(6) . . . . ? B4A C1A C2A C21A -151.8(4) . . . . ? B3A C1A C2A C21A -111.8(4) . . . . ? B5A C1A C2A C21A 142.1(4) . . . . ? B6A C1A C2A C21A 104.8(5) . . . . ? C11A C1A C2A B7A 142.0(4) . . . . ? B4A C1A C2A B7A -2.5(5) . . . . ? B3A C1A C2A B7A 37.5(4) . . . . ? B5A C1A C2A B7A -68.6(4) . . . . ? B6A C1A C2A B7A -105.9(4) . . . . ? C11A C1A C2A B11A -151.9(4) . . . . ? B4A C1A C2A B11A 63.6(5) . . . . ? B3A C1A C2A B11A 103.7(4) . . . . ? B5A C1A C2A B11A -2.5(5) . . . . ? B6A C1A C2A B11A -39.8(4) . . . . ? C11A C1A C2A B6A -112.2(4) . . . . ? B4A C1A C2A B6A 103.3(4) . . . . ? B3A C1A C2A B6A 143.4(4) . . . . ? B5A C1A C2A B6A 37.2(4) . . . . ? C11A C1A C2A B3A 104.4(5) . . . . ? B4A C1A C2A B3A -40.1(4) . . . . ? B5A C1A C2A B3A -106.2(4) . . . . ? B6A C1A C2A B3A -143.4(4) . . . . ? C11A C1A B3A C2A -111.3(4) . . . . ? B4A C1A B3A C2A 137.2(4) . . . . ? B5A C1A B3A C2A 100.1(4) . . . . ? B6A C1A B3A C2A 34.0(3) . . . . ? C11A C1A B3A B8A 150.6(4) . . . . ? C2A C1A B3A B8A -98.1(4) . . . . ? B4A C1A B3A B8A 39.0(4) . . . . ? B5A C1A B3A B8A 1.9(5) . . . . ? B6A C1A B3A B8A -64.1(5) . . . . ? C11A C1A B3A B7A -146.7(4) . . . . ? C2A C1A B3A B7A -35.4(3) . . . . ? B4A C1A B3A B7A 101.8(4) . . . . ? B5A C1A B3A B7A 64.7(5) . . . . ? B6A C1A B3A B7A -1.4(5) . . . . ? C11A C1A B3A B4A 111.5(4) . . . . ? C2A C1A B3A B4A -137.2(4) . . . . ? B5A C1A B3A B4A -37.1(4) . . . . ? B6A C1A B3A B4A -103.2(4) . . . . ? C21A C2A B3A C1A 107.7(4) . . . . ? B7A C2A B3A C1A -139.2(4) . . . . ? B11A C2A B3A C1A -101.9(4) . . . . ? B6A C2A B3A C1A -34.2(4) . . . . ? C21A C2A B3A B8A -152.6(4) . . . . ? C1A C2A B3A B8A 99.6(4) . . . . ? B7A C2A B3A B8A -39.5(4) . . . . ? B11A C2A B3A B8A -2.3(5) . . . . ? B6A C2A B3A B8A 65.4(4) . . . . ? C21A C2A B3A B7A -113.1(5) . . . . ? C1A C2A B3A B7A 139.2(4) . . . . ? B11A C2A B3A B7A 37.3(4) . . . . ? B6A C2A B3A B7A 105.0(4) . . . . ? C21A C2A B3A B4A 144.8(4) . . . . ? C1A C2A B3A B4A 37.1(3) . . . . ? B7A C2A B3A B4A -102.1(4) . . . . ? B11A C2A B3A B4A -64.8(5) . . . . ? B6A C2A B3A B4A 2.9(5) . . . . ? C11A C1A B4A B5A 114.2(4) . . . . ? C2A C1A B4A B5A -101.2(4) . . . . ? B3A C1A B4A B5A -140.9(4) . . . . ? B6A C1A B4A B5A -36.2(3) . . . . ? C11A C1A B4A B8A -143.4(4) . . . . ? C2A C1A B4A B8A 1.2(5) . . . . ? B3A C1A B4A B8A -38.4(4) . . . . ? B5A C1A B4A B8A 102.4(4) . . . . ? B6A C1A B4A B8A 66.2(4) . . . . ? C11A C1A B4A B9A 154.2(4) . . . . ? C2A C1A B4A B9A -61.3(4) . . . . ? B3A C1A B4A B9A -100.9(4) . . . . ? B5A C1A B4A B9A 39.9(3) . . . . ? B6A C1A B4A B9A 3.7(5) . . . . ? C11A C1A B4A B3A -104.9(4) . . . . ? C2A C1A B4A B3A 39.6(4) . . . . ? B5A C1A B4A B3A 140.9(4) . . . . ? B6A C1A B4A B3A 104.7(4) . . . . ? C2A B3A B4A C1A -37.2(3) . . . . ? B8A B3A B4A C1A -135.6(4) . . . . ? B7A B3A B4A C1A -98.3(4) . . . . ? C1A B3A B4A B5A 34.9(3) . . . . ? C2A B3A B4A B5A -2.2(5) . . . . ? B8A B3A B4A B5A -100.7(4) . . . . ? B7A B3A B4A B5A -63.4(5) . . . . ? C1A B3A B4A B8A 135.6(4) . . . . ? C2A B3A B4A B8A 98.5(4) . . . . ? B7A B3A B4A B8A 37.3(4) . . . . ? C1A B3A B4A B9A 99.0(4) . . . . ? C2A B3A B4A B9A 61.9(4) . . . . ? B8A B3A B4A B9A -36.6(4) . . . . ? B7A B3A B4A B9A 0.7(5) . . . . ? C11A C1A B5A B6A 110.9(5) . . . . ? C2A C1A B5A B6A -37.2(3) . . . . ? B4A C1A B5A B6A -140.8(4) . . . . ? B3A C1A B5A B6A -103.4(4) . . . . ? C11A C1A B5A B4A -108.4(5) . . . . ? C2A C1A B5A B4A 103.6(4) . . . . ? B3A C1A B5A B4A 37.4(4) . . . . ? B6A C1A B5A B4A 140.8(4) . . . . ? C11A C1A B5A B10A 150.5(4) . . . . ? C2A C1A B5A B10A 2.5(5) . . . . ? B4A C1A B5A B10A -101.1(4) . . . . ? B3A C1A B5A B10A -63.8(5) . . . . ? B6A C1A B5A B10A 39.6(4) . . . . ? C11A C1A B5A B9A -147.6(4) . . . . ? C2A C1A B5A B9A 64.4(4) . . . . ? B4A C1A B5A B9A -39.2(3) . . . . ? B3A C1A B5A B9A -1.8(5) . . . . ? B6A C1A B5A B9A 101.6(4) . . . . ? B8A B4A B5A C1A -97.2(4) . . . . ? B9A B4A B5A C1A -135.1(4) . . . . ? B3A B4A B5A C1A -34.6(3) . . . . ? C1A B4A B5A B6A 35.5(3) . . . . ? B8A B4A B5A B6A -61.7(5) . . . . ? B9A B4A B5A B6A -99.6(4) . . . . ? B3A B4A B5A B6A 0.9(5) . . . . ? C1A B4A B5A B10A 98.5(4) . . . . ? B8A B4A B5A B10A 1.3(5) . . . . ? B9A B4A B5A B10A -36.6(4) . . . . ? B3A B4A B5A B10A 63.9(5) . . . . ? C1A B4A B5A B9A 135.1(4) . . . . ? B8A B4A B5A B9A 37.9(4) . . . . ? B3A B4A B5A B9A 100.5(4) . . . . ? C21A C2A B6A C1A -110.9(4) . . . . ? B7A C2A B6A C1A 100.5(4) . . . . ? B11A C2A B6A C1A 137.5(4) . . . . ? B3A C2A B6A C1A 33.6(3) . . . . ? C21A C2A B6A B5A -146.9(4) . . . . ? C1A C2A B6A B5A -35.9(3) . . . . ? B7A C2A B6A B5A 64.6(5) . . . . ? B11A C2A B6A B5A 101.6(4) . . . . ? B3A C2A B6A B5A -2.4(5) . . . . ? C21A C2A B6A B10A 149.6(4) . . . . ? C1A C2A B6A B10A -99.5(4) . . . . ? B7A C2A B6A B10A 1.1(5) . . . . ? B11A C2A B6A B10A 38.0(4) . . . . ? B3A C2A B6A B10A -65.9(4) . . . . ? C21A C2A B6A B11A 111.6(4) . . . . ? C1A C2A B6A B11A -137.5(4) . . . . ? B7A C2A B6A B11A -37.0(4) . . . . ? B3A C2A B6A B11A -103.9(4) . . . . ? C11A C1A B6A C2A 108.2(5) . . . . ? B4A C1A B6A C2A -102.2(4) . . . . ? B3A C1A B6A C2A -34.4(4) . . . . ? B5A C1A B6A C2A -138.9(4) . . . . ? C11A C1A B6A B5A -112.9(5) . . . . ? C2A C1A B6A B5A 138.9(4) . . . . ? B4A C1A B6A B5A 36.7(4) . . . . ? B3A C1A B6A B5A 104.5(4) . . . . ? C11A C1A B6A B10A -153.1(4) . . . . ? C2A C1A B6A B10A 98.7(4) . . . . ? B4A C1A B6A B10A -3.5(5) . . . . ? B3A C1A B6A B10A 64.3(5) . . . . ? B5A C1A B6A B10A -40.2(3) . . . . ? C11A C1A B6A B11A 144.6(4) . . . . ? C2A C1A B6A B11A 36.4(3) . . . . ? B4A C1A B6A B11A -65.8(4) . . . . ? B3A C1A B6A B11A 2.0(5) . . . . ? B5A C1A B6A B11A -102.5(4) . . . . ? C1A B5A B6A C2A 35.6(3) . . . . ? B4A B5A B6A C2A 0.9(5) . . . . ? B10A B5A B6A C2A -99.1(4) . . . . ? B9A B5A B6A C2A -62.3(4) . . . . ? B4A B5A B6A C1A -34.7(3) . . . . ? B10A B5A B6A C1A -134.8(4) . . . . ? B9A B5A B6A C1A -97.9(4) . . . . ? C1A B5A B6A B10A 134.8(4) . . . . ? B4A B5A B6A B10A 100.0(4) . . . . ? B9A B5A B6A B10A 36.8(4) . . . . ? C1A B5A B6A B11A 96.7(4) . . . . ? B4A B5A B6A B11A 61.9(5) . . . . ? B10A B5A B6A B11A -38.1(4) . . . . ? B9A B5A B6A B11A -1.2(5) . . . . ? C21A C2A B7A B11A -108.6(5) . . . . ? C1A C2A B7A B11A 103.5(4) . . . . ? B6A C2A B7A B11A 37.3(4) . . . . ? B3A C2A B7A B11A 140.2(4) . . . . ? C21A C2A B7A B8A 150.7(4) . . . . ? C1A C2A B7A B8A 2.7(5) . . . . ? B11A C2A B7A B8A -100.7(4) . . . . ? B6A C2A B7A B8A -63.5(5) . . . . ? B3A C2A B7A B8A 39.5(4) . . . . ? C21A C2A B7A B3A 111.2(5) . . . . ? C1A C2A B7A B3A -36.8(3) . . . . ? B11A C2A B7A B3A -140.2(4) . . . . ? B6A C2A B7A B3A -103.0(4) . . . . ? C21A C2A B7A B12A -147.2(4) . . . . ? C1A C2A B7A B12A 64.9(4) . . . . ? B11A C2A B7A B12A -38.6(4) . . . . ? B6A C2A B7A B12A -1.4(5) . . . . ? B3A C2A B7A B12A 101.6(4) . . . . ? C1A B3A B7A C2A 35.7(3) . . . . ? B8A B3A B7A C2A 134.7(4) . . . . ? B4A B3A B7A C2A 97.4(4) . . . . ? C1A B3A B7A B11A 0.2(5) . . . . ? C2A B3A B7A B11A -35.4(4) . . . . ? B8A B3A B7A B11A 99.3(4) . . . . ? B4A B3A B7A B11A 61.9(5) . . . . ? C1A B3A B7A B8A -99.1(4) . . . . ? C2A B3A B7A B8A -134.7(4) . . . . ? B4A B3A B7A B8A -37.4(4) . . . . ? C1A B3A B7A B12A -62.7(5) . . . . ? C2A B3A B7A B12A -98.3(4) . . . . ? B8A B3A B7A B12A 36.4(4) . . . . ? B4A B3A B7A B12A -1.0(5) . . . . ? C1A B3A B8A B12A 62.6(5) . . . . ? C2A B3A B8A B12A 1.3(5) . . . . ? B7A B3A B8A B12A -37.4(4) . . . . ? B4A B3A B8A B12A 100.9(4) . . . . ? C1A B3A B8A B7A 100.0(4) . . . . ? C2A B3A B8A B7A 38.7(3) . . . . ? B4A B3A B8A B7A 138.3(4) . . . . ? C1A B3A B8A B9A -1.3(5) . . . . ? C2A B3A B8A B9A -62.5(5) . . . . ? B7A B3A B8A B9A -101.2(4) . . . . ? B4A B3A B8A B9A 37.1(4) . . . . ? C1A B3A B8A B4A -38.3(3) . . . . ? C2A B3A B8A B4A -99.6(4) . . . . ? B7A B3A B8A B4A -138.3(4) . . . . ? C2A B7A B8A B3A -39.9(3) . . . . ? B11A B7A B8A B3A -101.9(4) . . . . ? B12A B7A B8A B3A -139.0(4) . . . . ? C2A B7A B8A B12A 99.1(4) . . . . ? B11A B7A B8A B12A 37.1(4) . . . . ? B3A B7A B8A B12A 139.0(4) . . . . ? C2A B7A B8A B9A 61.9(5) . . . . ? B11A B7A B8A B9A -0.1(5) . . . . ? B3A B7A B8A B9A 101.8(4) . . . . ? B12A B7A B8A B9A -37.2(4) . . . . ? C2A B7A B8A B4A -2.0(5) . . . . ? B11A B7A B8A B4A -64.0(5) . . . . ? B3A B7A B8A B4A 37.8(4) . . . . ? B12A B7A B8A B4A -101.1(4) . . . . ? C1A B4A B8A B3A 38.3(3) . . . . ? B5A B4A B8A B3A 100.7(4) . . . . ? B9A B4A B8A B3A 138.9(4) . . . . ? C1A B4A B8A B12A -64.0(5) . . . . ? B5A B4A B8A B12A -1.6(5) . . . . ? B9A B4A B8A B12A 36.7(4) . . . . ? B3A B4A B8A B12A -102.3(4) . . . . ? C1A B4A B8A B7A 0.5(5) . . . . ? B5A B4A B8A B7A 62.9(5) . . . . ? B9A B4A B8A B7A 101.2(4) . . . . ? B3A B4A B8A B7A -37.8(4) . . . . ? C1A B4A B8A B9A -100.6(4) . . . . ? B5A B4A B8A B9A -38.2(4) . . . . ? B3A B4A B8A B9A -138.9(4) . . . . ? B3A B8A B9A B12A 101.8(4) . . . . ? B7A B8A B9A B12A 37.5(4) . . . . ? B4A B8A B9A B12A 139.2(4) . . . . ? B3A B8A B9A B10A 63.6(5) . . . . ? B12A B8A B9A B10A -38.3(4) . . . . ? B7A B8A B9A B10A -0.8(5) . . . . ? B4A B8A B9A B10A 100.9(4) . . . . ? B3A B8A B9A B4A -37.3(4) . . . . ? B12A B8A B9A B4A -139.2(4) . . . . ? B7A B8A B9A B4A -101.7(4) . . . . ? B3A B8A B9A B5A 0.2(5) . . . . ? B12A B8A B9A B5A -101.6(4) . . . . ? B7A B8A B9A B5A -64.1(5) . . . . ? B4A B8A B9A B5A 37.5(4) . . . . ? C1A B4A B9A B12A 61.6(5) . . . . ? B5A B4A B9A B12A 101.1(4) . . . . ? B8A B4A B9A B12A -36.5(4) . . . . ? B3A B4A B9A B12A -0.2(5) . . . . ? C1A B4A B9A B8A 98.1(4) . . . . ? B5A B4A B9A B8A 137.6(4) . . . . ? B3A B4A B9A B8A 36.3(4) . . . . ? C1A B4A B9A B10A -2.5(5) . . . . ? B5A B4A B9A B10A 36.9(4) . . . . ? B8A B4A B9A B10A -100.6(4) . . . . ? B3A B4A B9A B10A -64.3(5) . . . . ? C1A B4A B9A B5A -39.4(3) . . . . ? B8A B4A B9A B5A -137.6(4) . . . . ? B3A B4A B9A B5A -101.3(4) . . . . ? C1A B5A B9A B12A -62.2(5) . . . . ? B6A B5A B9A B12A 1.0(5) . . . . ? B4A B5A B9A B12A -100.8(4) . . . . ? B10A B5A B9A B12A 37.9(4) . . . . ? C1A B5A B9A B8A 0.9(5) . . . . ? B6A B5A B9A B8A 64.1(5) . . . . ? B4A B5A B9A B8A -37.7(4) . . . . ? B10A B5A B9A B8A 101.0(4) . . . . ? C1A B5A B9A B10A -100.1(4) . . . . ? B6A B5A B9A B10A -36.9(4) . . . . ? B4A B5A B9A B10A -138.8(4) . . . . ? C1A B5A B9A B4A 38.6(3) . . . . ? B6A B5A B9A B4A 101.9(4) . . . . ? B10A B5A B9A B4A 138.8(4) . . . . ? C2A B6A B10A B9A 62.6(4) . . . . ? C1A B6A B10A B9A 1.8(5) . . . . ? B5A B6A B10A B9A -37.5(4) . . . . ? B11A B6A B10A B9A 99.8(4) . . . . ? C2A B6A B10A B11A -37.2(4) . . . . ? C1A B6A B10A B11A -98.0(4) . . . . ? B5A B6A B10A B11A -137.4(4) . . . . ? C2A B6A B10A B5A 100.1(4) . . . . ? C1A B6A B10A B5A 39.3(3) . . . . ? B11A B6A B10A B5A 137.4(4) . . . . ? C2A B6A B10A B12A -0.3(5) . . . . ? C1A B6A B10A B12A -61.1(5) . . . . ? B5A B6A B10A B12A -100.4(4) . . . . ? B11A B6A B10A B12A 36.9(4) . . . . ? B12A B9A B10A B6A -100.9(4) . . . . ? B8A B9A B10A B6A -63.0(5) . . . . ? B4A B9A B10A B6A 0.4(5) . . . . ? B5A B9A B10A B6A 37.1(3) . . . . ? B12A B9A B10A B11A -36.6(4) . . . . ? B8A B9A B10A B11A 1.3(5) . . . . ? B4A B9A B10A B11A 64.7(5) . . . . ? B5A B9A B10A B11A 101.4(4) . . . . ? B12A B9A B10A B5A -138.0(4) . . . . ? B8A B9A B10A B5A -100.1(4) . . . . ? B4A B9A B10A B5A -36.7(3) . . . . ? B8A B9A B10A B12A 37.9(4) . . . . ? B4A B9A B10A B12A 101.3(4) . . . . ? B5A B9A B10A B12A 138.0(4) . . . . ? C1A B5A B10A B6A -40.0(3) . . . . ? B4A B5A B10A B6A -101.6(4) . . . . ? B9A B5A B10A B6A -138.3(4) . . . . ? C1A B5A B10A B9A 98.3(4) . . . . ? B6A B5A B10A B9A 138.3(4) . . . . ? B4A B5A B10A B9A 36.7(4) . . . . ? C1A B5A B10A B11A -1.5(5) . . . . ? B6A B5A B10A B11A 38.5(4) . . . . ? B4A B5A B10A B11A -63.1(5) . . . . ? B9A B5A B10A B11A -99.8(4) . . . . ? C1A B5A B10A B12A 61.0(5) . . . . ? B6A B5A B10A B12A 101.0(4) . . . . ? B4A B5A B10A B12A -0.6(5) . . . . ? B9A B5A B10A B12A -37.3(4) . . . . ? C21A C2A B11A B12A 153.4(4) . . . . ? C1A C2A B11A B12A -62.1(5) . . . . ? B7A C2A B11A B12A 39.5(4) . . . . ? B6A C2A B11A B12A -101.4(4) . . . . ? B3A C2A B11A B12A 2.3(5) . . . . ? C21A C2A B11A B7A 113.9(5) . . . . ? C1A C2A B11A B7A -101.6(4) . . . . ? B6A C2A B11A B7A -140.9(4) . . . . ? B3A C2A B11A B7A -37.2(4) . . . . ? C21A C2A B11A B10A -143.0(4) . . . . ? C1A C2A B11A B10A 1.5(5) . . . . ? B7A C2A B11A B10A 103.1(4) . . . . ? B6A C2A B11A B10A -37.8(4) . . . . ? B3A C2A B11A B10A 65.9(5) . . . . ? C21A C2A B11A B6A -105.2(5) . . . . ? C1A C2A B11A B6A 39.3(4) . . . . ? B7A C2A B11A B6A 140.9(4) . . . . ? B3A C2A B11A B6A 103.7(4) . . . . ? B8A B7A B11A C2A 98.6(4) . . . . ? B3A B7A B11A C2A 35.8(4) . . . . ? B12A B7A B11A C2A 135.8(4) . . . . ? C2A B7A B11A B12A -135.8(4) . . . . ? B8A B7A B11A B12A -37.1(4) . . . . ? B3A B7A B11A B12A -99.9(4) . . . . ? C2A B7A B11A B10A -97.7(4) . . . . ? B8A B7A B11A B10A 0.9(5) . . . . ? B3A B7A B11A B10A -61.9(5) . . . . ? B12A B7A B11A B10A 38.0(4) . . . . ? C2A B7A B11A B6A -34.9(4) . . . . ? B8A B7A B11A B6A 63.8(5) . . . . ? B3A B7A B11A B6A 1.0(5) . . . . ? B12A B7A B11A B6A 100.9(4) . . . . ? B6A B10A B11A C2A 38.0(4) . . . . ? B9A B10A B11A C2A -63.7(5) . . . . ? B5A B10A B11A C2A 0.1(5) . . . . ? B12A B10A B11A C2A -100.4(4) . . . . ? B6A B10A B11A B12A 138.4(4) . . . . ? B9A B10A B11A B12A 36.7(4) . . . . ? B5A B10A B11A B12A 100.5(4) . . . . ? B6A B10A B11A B7A 100.3(4) . . . . ? B9A B10A B11A B7A -1.4(5) . . . . ? B5A B10A B11A B7A 62.4(5) . . . . ? B12A B10A B11A B7A -38.1(4) . . . . ? B9A B10A B11A B6A -101.6(4) . . . . ? B5A B10A B11A B6A -37.9(4) . . . . ? B12A B10A B11A B6A -138.4(4) . . . . ? C1A B6A B11A C2A -36.5(3) . . . . ? B5A B6A B11A C2A -98.2(4) . . . . ? B10A B6A B11A C2A -136.7(4) . . . . ? C2A B6A B11A B12A 99.1(4) . . . . ? C1A B6A B11A B12A 62.7(5) . . . . ? B5A B6A B11A B12A 1.0(5) . . . . ? B10A B6A B11A B12A -37.5(4) . . . . ? C2A B6A B11A B7A 34.7(4) . . . . ? C1A B6A B11A B7A -1.8(5) . . . . ? B5A B6A B11A B7A -63.5(5) . . . . ? B10A B6A B11A B7A -102.0(4) . . . . ? C2A B6A B11A B10A 136.7(4) . . . . ? C1A B6A B11A B10A 100.2(4) . . . . ? B5A B6A B11A B10A 38.5(4) . . . . ? C2A B11A B12A B8A -1.4(5) . . . . ? B7A B11A B12A B8A 37.3(4) . . . . ? B10A B11A B12A B8A -100.9(4) . . . . ? B6A B11A B12A B8A -64.0(5) . . . . ? C2A B11A B12A B9A 62.3(5) . . . . ? B7A B11A B12A B9A 101.0(4) . . . . ? B10A B11A B12A B9A -37.2(4) . . . . ? B6A B11A B12A B9A -0.3(5) . . . . ? C2A B11A B12A B7A -38.7(4) . . . . ? B10A B11A B12A B7A -138.2(4) . . . . ? B6A B11A B12A B7A -101.3(4) . . . . ? C2A B11A B12A B10A 99.5(4) . . . . ? B7A B11A B12A B10A 138.2(4) . . . . ? B6A B11A B12A B10A 36.9(4) . . . . ? B3A B8A B12A B11A 0.0(5) . . . . ? B7A B8A B12A B11A -37.3(4) . . . . ? B9A B8A B12A B11A 101.3(4) . . . . ? B4A B8A B12A B11A 64.6(5) . . . . ? B3A B8A B12A B9A -101.3(4) . . . . ? B7A B8A B12A B9A -138.6(4) . . . . ? B4A B8A B12A B9A -36.7(4) . . . . ? B3A B8A B12A B7A 37.3(4) . . . . ? B9A B8A B12A B7A 138.6(4) . . . . ? B4A B8A B12A B7A 101.9(4) . . . . ? B3A B8A B12A B10A -63.4(5) . . . . ? B7A B8A B12A B10A -100.7(4) . . . . ? B9A B8A B12A B10A 37.9(4) . . . . ? B4A B8A B12A B10A 1.2(5) . . . . ? B8A B9A B12A B11A -100.1(4) . . . . ? B10A B9A B12A B11A 37.3(4) . . . . ? B4A B9A B12A B11A -63.5(5) . . . . ? B5A B9A B12A B11A -0.4(5) . . . . ? B10A B9A B12A B8A 137.4(4) . . . . ? B4A B9A B12A B8A 36.6(4) . . . . ? B5A B9A B12A B8A 99.7(4) . . . . ? B8A B9A B12A B7A -37.0(4) . . . . ? B10A B9A B12A B7A 100.4(4) . . . . ? B4A B9A B12A B7A -0.4(5) . . . . ? B5A B9A B12A B7A 62.7(5) . . . . ? B8A B9A B12A B10A -137.4(4) . . . . ? B4A B9A B12A B10A -100.8(4) . . . . ? B5A B9A B12A B10A -37.7(4) . . . . ? C2A B7A B12A B11A 38.5(4) . . . . ? B8A B7A B12A B11A 138.0(4) . . . . ? B3A B7A B12A B11A 101.6(4) . . . . ? C2A B7A B12A B8A -99.5(4) . . . . ? B11A B7A B12A B8A -138.0(4) . . . . ? B3A B7A B12A B8A -36.4(4) . . . . ? C2A B7A B12A B9A -62.3(5) . . . . ? B11A B7A B12A B9A -100.7(4) . . . . ? B8A B7A B12A B9A 37.2(4) . . . . ? B3A B7A B12A B9A 0.8(5) . . . . ? C2A B7A B12A B10A 1.1(5) . . . . ? B11A B7A B12A B10A -37.4(4) . . . . ? B8A B7A B12A B10A 100.6(4) . . . . ? B3A B7A B12A B10A 64.2(5) . . . . ? B6A B10A B12A B11A -37.7(4) . . . . ? B9A B10A B12A B11A -138.4(4) . . . . ? B5A B10A B12A B11A -100.7(4) . . . . ? B6A B10A B12A B8A 62.6(5) . . . . ? B9A B10A B12A B8A -38.1(4) . . . . ? B11A B10A B12A B8A 100.3(4) . . . . ? B5A B10A B12A B8A -0.4(5) . . . . ? B6A B10A B12A B9A 100.7(4) . . . . ? B11A B10A B12A B9A 138.4(4) . . . . ? B5A B10A B12A B9A 37.7(4) . . . . ? B6A B10A B12A B7A -0.5(5) . . . . ? B9A B10A B12A B7A -101.2(4) . . . . ? B11A B10A B12A B7A 37.2(4) . . . . ? B5A B10A B12A B7A -63.5(5) . . . . ? C2A C1A C11A C12A -115.0(5) . . . . ? B4A C1A C11A C12A 26.4(6) . . . . ? B3A C1A C11A C12A -44.9(6) . . . . ? B5A C1A C11A C12A 100.1(5) . . . . ? B6A C1A C11A C12A 173.5(4) . . . . ? C2A C1A C11A C16A 68.0(6) . . . . ? B4A C1A C11A C16A -150.6(4) . . . . ? B3A C1A C11A C16A 138.1(5) . . . . ? B5A C1A C11A C16A -76.9(6) . . . . ? B6A C1A C11A C16A -3.5(7) . . . . ? C16A C11A C12A F12A -174.8(4) . . . . ? C1A C11A C12A F12A 7.9(7) . . . . ? C16A C11A C12A C13A 4.3(7) . . . . ? C1A C11A C12A C13A -172.9(4) . . . . ? F12A C12A C13A F13A -1.8(6) . . . . ? C11A C12A C13A F13A 178.9(4) . . . . ? F12A C12A C13A C14A 176.2(4) . . . . ? C11A C12A C13A C14A -3.0(8) . . . . ? F13A C13A C14A C15A 177.3(4) . . . . ? C12A C13A C14A C15A -0.8(7) . . . . ? F13A C13A C14A C17A 1.3(7) . . . . ? C12A C13A C14A C17A -176.7(5) . . . . ? C13A C14A C15A F15A -176.3(5) . . . . ? C17A C14A C15A F15A -0.4(8) . . . . ? C13A C14A C15A C16A 2.9(7) . . . . ? C17A C14A C15A C16A 178.8(5) . . . . ? F15A C15A C16A F16A 0.1(7) . . . . ? C14A C15A C16A F16A -179.1(5) . . . . ? F15A C15A C16A C11A 177.8(4) . . . . ? C14A C15A C16A C11A -1.4(8) . . . . ? C12A C11A C16A F16A 175.4(4) . . . . ? C1A C11A C16A F16A -7.5(7) . . . . ? C12A C11A C16A C15A -2.2(7) . . . . ? C1A C11A C16A C15A 174.9(4) . . . . ? C13A C14A C17A F18A -152.0(5) . . . . ? C15A C14A C17A F18A 32.3(7) . . . . ? C13A C14A C17A F17A -31.0(7) . . . . ? C15A C14A C17A F17A 153.2(5) . . . . ? C13A C14A C17A F19A 87.4(6) . . . . ? C15A C14A C17A F19A -88.4(6) . . . . ? C1A C2A C21A C22A 73.2(6) . . . . ? B7A C2A C21A C22A -71.8(6) . . . . ? B11A C2A C21A C22A -145.4(5) . . . . ? B6A C2A C21A C22A 143.2(4) . . . . ? B3A C2A C21A C22A 2.7(7) . . . . ? C1A C2A C21A C26A -111.0(5) . . . . ? B7A C2A C21A C26A 104.0(5) . . . . ? B11A C2A C21A C26A 30.4(6) . . . . ? B6A C2A C21A C26A -41.0(6) . . . . ? B3A C2A C21A C26A 178.5(4) . . . . ? C26A C21A C22A F22A 179.0(4) . . . . ? C2A C21A C22A F22A -5.0(7) . . . . ? C26A C21A C22A C23A -0.4(7) . . . . ? C2A C21A C22A C23A 175.6(4) . . . . ? F22A C22A C23A F23A 0.4(6) . . . . ? C21A C22A C23A F23A 179.7(4) . . . . ? F22A C22A C23A C24A -179.1(4) . . . . ? C21A C22A C23A C24A 0.2(7) . . . . ? F23A C23A C24A C25A -179.2(4) . . . . ? C22A C23A C24A C25A 0.2(7) . . . . ? F23A C23A C24A C27A 1.5(7) . . . . ? C22A C23A C24A C27A -179.0(4) . . . . ? C23A C24A C25A F25A -179.9(4) . . . . ? C27A C24A C25A F25A -0.7(7) . . . . ? C23A C24A C25A C26A -0.6(7) . . . . ? C27A C24A C25A C26A 178.7(4) . . . . ? F25A C25A C26A F26A -1.7(6) . . . . ? C24A C25A C26A F26A 178.9(4) . . . . ? F25A C25A C26A C21A 179.8(4) . . . . ? C24A C25A C26A C21A 0.5(8) . . . . ? C22A C21A C26A F26A -178.3(4) . . . . ? C2A C21A C26A F26A 5.5(7) . . . . ? C22A C21A C26A C25A 0.0(7) . . . . ? C2A C21A C26A C25A -176.2(4) . . . . ? C23A C24A C27A F27A -21.1(7) . . . . ? C25A C24A C27A F27A 159.7(5) . . . . ? C23A C24A C27A F29A 101.4(6) . . . . ? C25A C24A C27A F29A -77.8(6) . . . . ? C23A C24A C27A F28A -139.8(5) . . . . ? C25A C24A C27A F28A 41.0(6) . . . . ? C11B C1B C2B C21B 8.2(6) . . . . ? B4B C1B C2B C21B -142.7(4) . . . . ? B5B C1B C2B C21B 151.3(4) . . . . ? B6B C1B C2B C21B 112.0(5) . . . . ? B3B C1B C2B C21B -104.8(5) . . . . ? C11B C1B C2B B7B 152.5(4) . . . . ? B4B C1B C2B B7B 1.6(5) . . . . ? B5B C1B C2B B7B -64.4(5) . . . . ? B6B C1B C2B B7B -103.7(4) . . . . ? B3B C1B C2B B7B 39.5(4) . . . . ? C11B C1B C2B B11B -141.0(4) . . . . ? B4B C1B C2B B11B 68.0(4) . . . . ? B5B C1B C2B B11B 2.1(5) . . . . ? B6B C1B C2B B11B -37.2(4) . . . . ? B3B C1B C2B B11B 106.0(4) . . . . ? C11B C1B C2B B3B 113.0(5) . . . . ? B4B C1B C2B B3B -37.9(4) . . . . ? B5B C1B C2B B3B -103.9(4) . . . . ? B6B C1B C2B B3B -143.2(4) . . . . ? C11B C1B C2B B6B -103.8(5) . . . . ? B4B C1B C2B B6B 105.3(4) . . . . ? B5B C1B C2B B6B 39.3(4) . . . . ? B3B C1B C2B B6B 143.2(4) . . . . ? C21B C2B B3B B8B -148.7(4) . . . . ? B7B C2B B3B B8B -38.8(4) . . . . ? C1B C2B B3B B8B 98.9(4) . . . . ? B11B C2B B3B B8B -1.3(5) . . . . ? B6B C2B B3B B8B 65.2(5) . . . . ? C21B C2B B3B C1B 112.4(4) . . . . ? B7B C2B B3B C1B -137.7(4) . . . . ? B11B C2B B3B C1B -100.2(4) . . . . ? B6B C2B B3B C1B -33.7(3) . . . . ? C21B C2B B3B B4B 148.2(4) . . . . ? B7B C2B B3B B4B -101.9(4) . . . . ? C1B C2B B3B B4B 35.8(3) . . . . ? B11B C2B B3B B4B -64.4(5) . . . . ? B6B C2B B3B B4B 2.2(5) . . . . ? C21B C2B B3B B7B -109.9(4) . . . . ? C1B C2B B3B B7B 137.7(4) . . . . ? B11B C2B B3B B7B 37.4(4) . . . . ? B6B C2B B3B B7B 104.0(4) . . . . ? C11B C1B B3B C2B -106.6(4) . . . . ? B4B C1B B3B C2B 138.8(4) . . . . ? B5B C1B B3B C2B 101.8(4) . . . . ? B6B C1B B3B C2B 34.7(3) . . . . ? C11B C1B B3B B8B 154.1(4) . . . . ? C2B C1B B3B B8B -99.3(4) . . . . ? B4B C1B B3B B8B 39.4(4) . . . . ? B5B C1B B3B B8B 2.4(5) . . . . ? B6B C1B B3B B8B -64.7(5) . . . . ? C11B C1B B3B B4B 114.7(5) . . . . ? C2B C1B B3B B4B -138.8(4) . . . . ? B5B C1B B3B B4B -37.0(4) . . . . ? B6B C1B B3B B4B -104.1(4) . . . . ? C11B C1B B3B B7B -142.8(4) . . . . ? C2B C1B B3B B7B -36.3(3) . . . . ? B4B C1B B3B B7B 102.5(4) . . . . ? B5B C1B B3B B7B 65.5(4) . . . . ? B6B C1B B3B B7B -1.6(5) . . . . ? C11B C1B B4B B5B 108.1(5) . . . . ? C2B C1B B4B B5B -103.1(4) . . . . ? B6B C1B B4B B5B -36.6(4) . . . . ? B3B C1B B4B B5B -140.5(4) . . . . ? C11B C1B B4B B8B -150.3(4) . . . . ? C2B C1B B4B B8B -1.5(5) . . . . ? B5B C1B B4B B8B 101.7(4) . . . . ? B6B C1B B4B B8B 65.1(5) . . . . ? B3B C1B B4B B8B -38.8(4) . . . . ? C11B C1B B4B B3B -111.5(5) . . . . ? C2B C1B B4B B3B 37.3(3) . . . . ? B5B C1B B4B B3B 140.5(4) . . . . ? B6B C1B B4B B3B 103.9(4) . . . . ? C11B C1B B4B B9B 146.9(4) . . . . ? C2B C1B B4B B9B -64.3(5) . . . . ? B5B C1B B4B B9B 38.9(4) . . . . ? B6B C1B B4B B9B 2.3(5) . . . . ? B3B C1B B4B B9B -101.6(4) . . . . ? C2B B3B B4B C1B -36.0(3) . . . . ? B8B B3B B4B C1B -135.2(4) . . . . ? B7B B3B B4B C1B -96.9(4) . . . . ? C2B B3B B4B B5B -0.7(5) . . . . ? B8B B3B B4B B5B -99.9(4) . . . . ? C1B B3B B4B B5B 35.3(4) . . . . ? B7B B3B B4B B5B -61.6(5) . . . . ? C2B B3B B4B B8B 99.3(4) . . . . ? C1B B3B B4B B8B 135.2(4) . . . . ? B7B B3B B4B B8B 38.3(4) . . . . ? C2B B3B B4B B9B 62.0(5) . . . . ? B8B B3B B4B B9B -37.3(4) . . . . ? C1B B3B B4B B9B 97.9(4) . . . . ? B7B B3B B4B B9B 1.0(5) . . . . ? C11B C1B B5B B9B -155.3(4) . . . . ? C2B C1B B5B B9B 62.1(5) . . . . ? B4B C1B B5B B9B -39.8(4) . . . . ? B6B C1B B5B B9B 101.4(4) . . . . ? B3B C1B B5B B9B -2.8(5) . . . . ? C11B C1B B5B B10B 141.5(4) . . . . ? C2B C1B B5B B10B -1.1(5) . . . . ? B4B C1B B5B B10B -103.0(4) . . . . ? B6B C1B B5B B10B 38.2(4) . . . . ? B3B C1B B5B B10B -66.0(5) . . . . ? C11B C1B B5B B4B -115.5(5) . . . . ? C2B C1B B5B B4B 101.9(4) . . . . ? B6B C1B B5B B4B 141.2(4) . . . . ? B3B C1B B5B B4B 37.0(4) . . . . ? C11B C1B B5B B6B 103.3(5) . . . . ? C2B C1B B5B B6B -39.3(4) . . . . ? B4B C1B B5B B6B -141.2(4) . . . . ? B3B C1B B5B B6B -104.2(4) . . . . ? B8B B4B B5B C1B -98.0(4) . . . . ? B3B B4B B5B C1B -35.5(4) . . . . ? B9B B4B B5B C1B -135.2(4) . . . . ? C1B B4B B5B B9B 135.2(4) . . . . ? B8B B4B B5B B9B 37.3(4) . . . . ? B3B B4B B5B B9B 99.7(4) . . . . ? C1B B4B B5B B10B 97.1(4) . . . . ? B8B B4B B5B B10B -0.8(5) . . . . ? B3B B4B B5B B10B 61.6(5) . . . . ? B9B B4B B5B B10B -38.1(4) . . . . ? C1B B4B B5B B6B 34.5(4) . . . . ? B8B B4B B5B B6B -63.5(5) . . . . ? B3B B4B B5B B6B -1.0(5) . . . . ? B9B B4B B5B B6B -100.7(4) . . . . ? C11B C1B B6B B10B -150.8(4) . . . . ? C2B C1B B6B B10B 98.8(4) . . . . ? B4B C1B B6B B10B -2.3(5) . . . . ? B5B C1B B6B B10B -38.8(4) . . . . ? B3B C1B B6B B10B 64.7(5) . . . . ? C11B C1B B6B C2B 110.5(4) . . . . ? B4B C1B B6B C2B -101.1(4) . . . . ? B5B C1B B6B C2B -137.6(4) . . . . ? B3B C1B B6B C2B -34.1(3) . . . . ? C11B C1B B6B B11B 145.6(4) . . . . ? C2B C1B B6B B11B 35.1(3) . . . . ? B4B C1B B6B B11B -66.0(5) . . . . ? B5B C1B B6B B11B -102.5(4) . . . . ? B3B C1B B6B B11B 1.0(5) . . . . ? C11B C1B B6B B5B -111.9(4) . . . . ? C2B C1B B6B B5B 137.6(4) . . . . ? B4B C1B B6B B5B 36.5(4) . . . . ? B3B C1B B6B B5B 103.5(4) . . . . ? C21B C2B B6B C1B -109.4(5) . . . . ? B7B C2B B6B C1B 101.7(4) . . . . ? B11B C2B B6B C1B 139.3(4) . . . . ? B3B C2B B6B C1B 34.2(3) . . . . ? C21B C2B B6B B10B 151.0(4) . . . . ? B7B C2B B6B B10B 2.1(5) . . . . ? C1B C2B B6B B10B -99.6(4) . . . . ? B11B C2B B6B B10B 39.7(3) . . . . ? B3B C2B B6B B10B -65.5(4) . . . . ? C21B C2B B6B B11B 111.3(5) . . . . ? B7B C2B B6B B11B -37.6(4) . . . . ? C1B C2B B6B B11B -139.3(4) . . . . ? B3B C2B B6B B11B -105.2(4) . . . . ? C21B C2B B6B B5B -146.3(4) . . . . ? B7B C2B B6B B5B 64.7(4) . . . . ? C1B C2B B6B B5B -37.0(3) . . . . ? B11B C2B B6B B5B 102.4(4) . . . . ? B3B C2B B6B B5B -2.8(5) . . . . ? B9B B5B B6B C1B -98.6(4) . . . . ? B10B B5B B6B C1B -136.0(4) . . . . ? B4B B5B B6B C1B -34.5(4) . . . . ? C1B B5B B6B B10B 136.0(4) . . . . ? B9B B5B B6B B10B 37.4(4) . . . . ? B4B B5B B6B B10B 101.5(4) . . . . ? C1B B5B B6B C2B 36.7(3) . . . . ? B9B B5B B6B C2B -61.9(5) . . . . ? B10B B5B B6B C2B -99.3(4) . . . . ? B4B B5B B6B C2B 2.3(5) . . . . ? C1B B5B B6B B11B 97.7(4) . . . . ? B9B B5B B6B B11B -0.9(5) . . . . ? B10B B5B B6B B11B -38.3(4) . . . . ? B4B B5B B6B B11B 63.3(5) . . . . ? C21B C2B B7B B12B -152.4(4) . . . . ? C1B C2B B7B B12B 62.3(4) . . . . ? B11B C2B B7B B12B -39.3(3) . . . . ? B3B C2B B7B B12B 101.3(4) . . . . ? B6B C2B B7B B12B -2.1(5) . . . . ? C21B C2B B7B B11B -113.0(4) . . . . ? C1B C2B B7B B11B 101.7(4) . . . . ? B3B C2B B7B B11B 140.6(4) . . . . ? B6B C2B B7B B11B 37.3(4) . . . . ? C21B C2B B7B B8B 144.3(4) . . . . ? C1B C2B B7B B8B -1.0(5) . . . . ? B11B C2B B7B B8B -102.7(4) . . . . ? B3B C2B B7B B8B 38.0(4) . . . . ? B6B C2B B7B B8B -65.4(5) . . . . ? C21B C2B B7B B3B 106.4(4) . . . . ? C1B C2B B7B B3B -38.9(4) . . . . ? B11B C2B B7B B3B -140.6(4) . . . . ? B6B C2B B7B B3B -103.3(4) . . . . ? B8B B3B B7B C2B 136.2(4) . . . . ? C1B B3B B7B C2B 36.7(3) . . . . ? B4B B3B B7B C2B 98.0(4) . . . . ? C2B B3B B7B B12B -98.9(4) . . . . ? B8B B3B B7B B12B 37.3(4) . . . . ? C1B B3B B7B B12B -62.2(5) . . . . ? B4B B3B B7B B12B -0.9(5) . . . . ? C2B B3B B7B B11B -35.1(3) . . . . ? B8B B3B B7B B11B 101.1(4) . . . . ? C1B B3B B7B B11B 1.6(5) . . . . ? B4B B3B B7B B11B 62.9(5) . . . . ? C2B B3B B7B B8B -136.2(4) . . . . ? C1B B3B B7B B8B -99.5(4) . . . . ? B4B B3B B7B B8B -38.2(4) . . . . ? C2B B3B B8B B4B -99.9(4) . . . . ? C1B B3B B8B B4B -38.6(3) . . . . ? B7B B3B B8B B4B -137.5(4) . . . . ? C2B B3B B8B B7B 37.6(4) . . . . ? C1B B3B B8B B7B 98.9(4) . . . . ? B4B B3B B8B B7B 137.5(4) . . . . ? C2B B3B B8B B9B -62.5(5) . . . . ? C1B B3B B8B B9B -1.1(5) . . . . ? B4B B3B B8B B9B 37.4(4) . . . . ? B7B B3B B8B B9B -100.1(4) . . . . ? C2B B3B B8B B12B 0.8(5) . . . . ? C1B B3B B8B B12B 62.2(5) . . . . ? B4B B3B B8B B12B 100.7(5) . . . . ? B7B B3B B8B B12B -36.8(4) . . . . ? C1B B4B B8B B3B 39.3(4) . . . . ? B5B B4B B8B B3B 101.5(4) . . . . ? B9B B4B B8B B3B 138.3(4) . . . . ? C1B B4B B8B B7B 0.8(5) . . . . ? B5B B4B B8B B7B 63.1(5) . . . . ? B3B B4B B8B B7B -38.4(4) . . . . ? B9B B4B B8B B7B 99.9(4) . . . . ? C1B B4B B8B B9B -99.0(4) . . . . ? B5B B4B B8B B9B -36.8(4) . . . . ? B3B B4B B8B B9B -138.3(4) . . . . ? C1B B4B B8B B12B -61.8(5) . . . . ? B5B B4B B8B B12B 0.4(5) . . . . ? B3B B4B B8B B12B -101.0(4) . . . . ? B9B B4B B8B B12B 37.2(4) . . . . ? C2B B7B B8B B3B -38.4(4) . . . . ? B12B B7B B8B B3B -138.5(4) . . . . ? B11B B7B B8B B3B -100.7(4) . . . . ? C2B B7B B8B B4B 0.1(5) . . . . ? B12B B7B B8B B4B -100.1(5) . . . . ? B11B B7B B8B B4B -62.3(5) . . . . ? B3B B7B B8B B4B 38.4(4) . . . . ? C2B B7B B8B B9B 63.5(5) . . . . ? B12B B7B B8B B9B -36.6(4) . . . . ? B11B B7B B8B B9B 1.2(5) . . . . ? B3B B7B B8B B9B 101.9(4) . . . . ? C2B B7B B8B B12B 100.1(4) . . . . ? B11B B7B B8B B12B 37.8(4) . . . . ? B3B B7B B8B B12B 138.5(4) . . . . ? C1B B5B B9B B10B -98.9(4) . . . . ? B4B B5B B9B B10B -137.9(4) . . . . ? B6B B5B B9B B10B -36.7(4) . . . . ? C1B B5B B9B B4B 39.0(3) . . . . ? B10B B5B B9B B4B 137.9(4) . . . . ? B6B B5B B9B B4B 101.2(4) . . . . ? C1B B5B B9B B12B -61.7(5) . . . . ? B10B B5B B9B B12B 37.2(4) . . . . ? B4B B5B B9B B12B -100.7(4) . . . . ? B6B B5B B9B B12B 0.5(5) . . . . ? C1B B5B B9B B8B 2.0(5) . . . . ? B10B B5B B9B B8B 100.8(4) . . . . ? B4B B5B B9B B8B -37.1(4) . . . . ? B6B B5B B9B B8B 64.2(5) . . . . ? C1B B4B B9B B5B -38.9(4) . . . . ? B8B B4B B9B B5B -138.4(4) . . . . ? B3B B4B B9B B5B -101.7(4) . . . . ? C1B B4B B9B B10B -1.3(5) . . . . ? B5B B4B B9B B10B 37.6(4) . . . . ? B8B B4B B9B B10B -100.8(4) . . . . ? B3B B4B B9B B10B -64.1(5) . . . . ? C1B B4B B9B B12B 62.0(5) . . . . ? B5B B4B B9B B12B 101.0(4) . . . . ? B8B B4B B9B B12B -37.4(4) . . . . ? B3B B4B B9B B12B -0.7(5) . . . . ? C1B B4B B9B B8B 99.5(4) . . . . ? B5B B4B B9B B8B 138.4(4) . . . . ? B3B B4B B9B B8B 36.7(4) . . . . ? B3B B8B B9B B5B -0.5(5) . . . . ? B4B B8B B9B B5B 37.2(4) . . . . ? B7B B8B B9B B5B -64.6(5) . . . . ? B12B B8B B9B B5B -101.0(4) . . . . ? B3B B8B B9B B10B 62.9(5) . . . . ? B4B B8B B9B B10B 100.6(4) . . . . ? B7B B8B B9B B10B -1.2(5) . . . . ? B12B B8B B9B B10B -37.6(4) . . . . ? B3B B8B B9B B4B -37.7(4) . . . . ? B7B B8B B9B B4B -101.8(4) . . . . ? B12B B8B B9B B4B -138.2(4) . . . . ? B3B B8B B9B B12B 100.5(4) . . . . ? B4B B8B B9B B12B 138.2(4) . . . . ? B7B B8B B9B B12B 36.4(4) . . . . ? C1B B6B B10B B5B 38.3(4) . . . . ? C2B B6B B10B B5B 99.5(4) . . . . ? B11B B6B B10B B5B 137.8(4) . . . . ? C1B B6B B10B B9B 1.4(5) . . . . ? C2B B6B B10B B9B 62.5(5) . . . . ? B11B B6B B10B B9B 100.8(4) . . . . ? B5B B6B B10B B9B -37.0(4) . . . . ? C1B B6B B10B B12B -62.4(5) . . . . ? C2B B6B B10B B12B -1.2(5) . . . . ? B11B B6B B10B B12B 37.1(4) . . . . ? B5B B6B B10B B12B -100.7(4) . . . . ? C1B B6B B10B B11B -99.5(4) . . . . ? C2B B6B B10B B11B -38.3(3) . . . . ? B5B B6B B10B B11B -137.8(4) . . . . ? C1B B5B B10B B6B -38.3(4) . . . . ? B9B B5B B10B B6B -138.5(4) . . . . ? B4B B5B B10B B6B -100.3(4) . . . . ? C1B B5B B10B B9B 100.2(4) . . . . ? B4B B5B B10B B9B 38.2(4) . . . . ? B6B B5B B10B B9B 138.5(4) . . . . ? C1B B5B B10B B12B 63.0(5) . . . . ? B9B B5B B10B B12B -37.2(4) . . . . ? B4B B5B B10B B12B 0.9(5) . . . . ? B6B B5B B10B B12B 101.2(4) . . . . ? C1B B5B B10B B11B -0.2(5) . . . . ? B9B B5B B10B B11B -100.4(4) . . . . ? B4B B5B B10B B11B -62.2(5) . . . . ? B6B B5B B10B B11B 38.1(4) . . . . ? B5B B9B B10B B6B 37.6(4) . . . . ? B4B B9B B10B B6B 0.0(6) . . . . ? B12B B9B B10B B6B -100.8(4) . . . . ? B8B B9B B10B B6B -63.1(5) . . . . ? B4B B9B B10B B5B -37.6(4) . . . . ? B12B B9B B10B B5B -138.4(4) . . . . ? B8B B9B B10B B5B -100.7(4) . . . . ? B5B B9B B10B B12B 138.4(4) . . . . ? B4B B9B B10B B12B 100.8(4) . . . . ? B8B B9B B10B B12B 37.7(4) . . . . ? B5B B9B B10B B11B 101.5(4) . . . . ? B4B B9B B10B B11B 63.9(5) . . . . ? B12B B9B B10B B11B -36.9(4) . . . . ? B8B B9B B10B B11B 0.8(5) . . . . ? C21B C2B B11B B7B 107.7(5) . . . . ? C1B C2B B11B B7B -103.4(4) . . . . ? B3B C2B B11B B7B -37.6(4) . . . . ? B6B C2B B11B B7B -140.0(4) . . . . ? C21B C2B B11B B12B 146.6(4) . . . . ? B7B C2B B11B B12B 38.8(4) . . . . ? C1B C2B B11B B12B -64.6(5) . . . . ? B3B C2B B11B B12B 1.3(5) . . . . ? B6B C2B B11B B12B -101.2(4) . . . . ? C21B C2B B11B B6B -112.3(5) . . . . ? B7B C2B B11B B6B 140.0(4) . . . . ? C1B C2B B11B B6B 36.6(4) . . . . ? B3B C2B B11B B6B 102.4(4) . . . . ? C21B C2B B11B B10B -151.0(4) . . . . ? B7B C2B B11B B10B 101.3(4) . . . . ? C1B C2B B11B B10B -2.1(5) . . . . ? B3B C2B B11B B10B 63.7(5) . . . . ? B6B C2B B11B B10B -38.7(4) . . . . ? B12B B7B B11B C2B 135.5(4) . . . . ? B8B B7B B11B C2B 97.6(4) . . . . ? B3B B7B B11B C2B 35.3(3) . . . . ? C2B B7B B11B B12B -135.5(4) . . . . ? B8B B7B B11B B12B -37.9(4) . . . . ? B3B B7B B11B B12B -100.3(4) . . . . ? C2B B7B B11B B6B -36.2(3) . . . . ? B12B B7B B11B B6B 99.3(4) . . . . ? B8B B7B B11B B6B 61.4(5) . . . . ? B3B B7B B11B B6B -1.0(5) . . . . ? C2B B7B B11B B10B -98.3(4) . . . . ? B12B B7B B11B B10B 37.2(4) . . . . ? B8B B7B B11B B10B -0.7(5) . . . . ? B3B B7B B11B B10B -63.0(5) . . . . ? C1B B6B B11B C2B -35.3(3) . . . . ? B10B B6B B11B C2B -135.3(4) . . . . ? B5B B6B B11B C2B -97.4(4) . . . . ? C1B B6B B11B B7B 0.0(5) . . . . ? B10B B6B B11B B7B -100.0(4) . . . . ? C2B B6B B11B B7B 35.3(3) . . . . ? B5B B6B B11B B7B -62.1(5) . . . . ? C1B B6B B11B B12B 63.0(4) . . . . ? B10B B6B B11B B12B -36.9(4) . . . . ? C2B B6B B11B B12B 98.4(4) . . . . ? B5B B6B B11B B12B 1.0(5) . . . . ? C1B B6B B11B B10B 100.0(4) . . . . ? C2B B6B B11B B10B 135.3(4) . . . . ? B5B B6B B11B B10B 37.9(4) . . . . ? B6B B10B B11B C2B 39.7(4) . . . . ? B5B B10B B11B C2B 1.4(5) . . . . ? B9B B10B B11B C2B -61.6(5) . . . . ? B12B B10B B11B C2B -98.7(4) . . . . ? B6B B10B B11B B7B 101.2(4) . . . . ? B5B B10B B11B B7B 62.9(5) . . . . ? B9B B10B B11B B7B -0.1(5) . . . . ? B12B B10B B11B B7B -37.2(4) . . . . ? B6B B10B B11B B12B 138.4(4) . . . . ? B5B B10B B11B B12B 100.1(4) . . . . ? B9B B10B B11B B12B 37.1(4) . . . . ? B5B B10B B11B B6B -38.3(4) . . . . ? B9B B10B B11B B6B -101.3(4) . . . . ? B12B B10B B11B B6B -138.4(4) . . . . ? C2B B7B B12B B11B 38.9(3) . . . . ? B8B B7B B12B B11B 138.1(4) . . . . ? B3B B7B B12B B11B 101.5(4) . . . . ? C2B B7B B12B B10B 1.3(5) . . . . ? B11B B7B B12B B10B -37.6(4) . . . . ? B8B B7B B12B B10B 100.4(4) . . . . ? B3B B7B B12B B10B 63.9(5) . . . . ? C2B B7B B12B B9B -62.2(5) . . . . ? B11B B7B B12B B9B -101.1(5) . . . . ? B8B B7B B12B B9B 37.0(4) . . . . ? B3B B7B B12B B9B 0.5(5) . . . . ? C2B B7B B12B B8B -99.2(4) . . . . ? B11B B7B B12B B8B -138.1(4) . . . . ? B3B B7B B12B B8B -36.5(4) . . . . ? C2B B11B B12B B7B -38.3(3) . . . . ? B6B B11B B12B B7B -101.8(4) . . . . ? B10B B11B B12B B7B -138.2(4) . . . . ? C2B B11B B12B B10B 99.9(4) . . . . ? B7B B11B B12B B10B 138.2(4) . . . . ? B6B B11B B12B B10B 36.4(4) . . . . ? C2B B11B B12B B9B 62.9(5) . . . . ? B7B B11B B12B B9B 101.2(4) . . . . ? B6B B11B B12B B9B -0.6(5) . . . . ? B10B B11B B12B B9B -37.0(4) . . . . ? C2B B11B B12B B8B -0.7(5) . . . . ? B7B B11B B12B B8B 37.6(4) . . . . ? B6B B11B B12B B8B -64.2(5) . . . . ? B10B B11B B12B B8B -100.6(4) . . . . ? B6B B10B B12B B7B 0.0(5) . . . . ? B5B B10B B12B B7B -64.4(5) . . . . ? B9B B10B B12B B7B -101.2(4) . . . . ? B11B B10B B12B B7B 37.4(4) . . . . ? B6B B10B B12B B11B -37.4(4) . . . . ? B5B B10B B12B B11B -101.8(4) . . . . ? B9B B10B B12B B11B -138.7(4) . . . . ? B6B B10B B12B B9B 101.2(4) . . . . ? B5B B10B B12B B9B 36.9(4) . . . . ? B11B B10B B12B B9B 138.7(4) . . . . ? B6B B10B B12B B8B 63.7(5) . . . . ? B5B B10B B12B B8B -0.7(5) . . . . ? B9B B10B B12B B8B -37.5(4) . . . . ? B11B B10B B12B B8B 101.1(4) . . . . ? B5B B9B B12B B7B 63.7(5) . . . . ? B10B B9B B12B B7B 100.9(4) . . . . ? B4B B9B B12B B7B 0.2(6) . . . . ? B8B B9B B12B B7B -37.1(4) . . . . ? B5B B9B B12B B11B 0.1(5) . . . . ? B10B B9B B12B B11B 37.3(4) . . . . ? B4B B9B B12B B11B -63.4(5) . . . . ? B8B B9B B12B B11B -100.7(4) . . . . ? B5B B9B B12B B10B -37.2(4) . . . . ? B4B B9B B12B B10B -100.7(4) . . . . ? B8B B9B B12B B10B -138.0(4) . . . . ? B5B B9B B12B B8B 100.7(4) . . . . ? B10B B9B B12B B8B 138.0(4) . . . . ? B4B B9B B12B B8B 37.2(4) . . . . ? B3B B8B B12B B7B 37.4(4) . . . . ? B4B B8B B12B B7B 101.5(4) . . . . ? B9B B8B B12B B7B 138.8(4) . . . . ? B3B B8B B12B B11B -0.1(5) . . . . ? B4B B8B B12B B11B 64.0(5) . . . . ? B7B B8B B12B B11B -37.5(4) . . . . ? B9B B8B B12B B11B 101.3(4) . . . . ? B3B B8B B12B B10B -64.0(5) . . . . ? B4B B8B B12B B10B 0.1(5) . . . . ? B7B B8B B12B B10B -101.4(4) . . . . ? B9B B8B B12B B10B 37.5(4) . . . . ? B3B B8B B12B B9B -101.4(4) . . . . ? B4B B8B B12B B9B -37.3(4) . . . . ? B7B B8B B12B B9B -138.8(4) . . . . ? C2B C1B C11B C12B 111.3(5) . . . . ? B4B C1B C11B C12B -102.4(6) . . . . ? B5B C1B C11B C12B -28.4(6) . . . . ? B6B C1B C11B C12B 41.6(6) . . . . ? B3B C1B C11B C12B -177.9(4) . . . . ? C2B C1B C11B C16B -69.0(6) . . . . ? B4B C1B C11B C16B 77.3(6) . . . . ? B5B C1B C11B C16B 151.3(4) . . . . ? B6B C1B C11B C16B -138.7(4) . . . . ? B3B C1B C11B C16B 1.8(7) . . . . ? C16B C11B C12B F12B 179.5(4) . . . . ? C1B C11B C12B F12B -0.8(7) . . . . ? C16B C11B C12B C13B -0.2(7) . . . . ? C1B C11B C12B C13B 179.5(4) . . . . ? F12B C12B C13B F13B -0.4(6) . . . . ? C11B C12B C13B F13B 179.4(4) . . . . ? F12B C12B C13B C14B 179.2(4) . . . . ? C11B C12B C13B C14B -1.0(7) . . . . ? F13B C13B C14B C15B -179.6(4) . . . . ? C12B C13B C14B C15B 0.8(7) . . . . ? F13B C13B C14B C17B 0.0(7) . . . . ? C12B C13B C14B C17B -179.6(4) . . . . ? C13B C14B C15B F15B -180.0(4) . . . . ? C17B C14B C15B F15B 0.5(7) . . . . ? C13B C14B C15B C16B 0.6(7) . . . . ? C17B C14B C15B C16B -178.9(5) . . . . ? F15B C15B C16B F16B -2.4(6) . . . . ? C14B C15B C16B F16B 177.0(4) . . . . ? F15B C15B C16B C11B 178.6(4) . . . . ? C14B C15B C16B C11B -1.9(7) . . . . ? C12B C11B C16B F16B -177.2(4) . . . . ? C1B C11B C16B F16B 3.1(7) . . . . ? C12B C11B C16B C15B 1.7(7) . . . . ? C1B C11B C16B C15B -178.0(4) . . . . ? C13B C14B C17B F19B -168.2(5) . . . . ? C15B C14B C17B F19B 11.3(7) . . . . ? C13B C14B C17B F18B -47.9(6) . . . . ? C15B C14B C17B F18B 131.6(5) . . . . ? C13B C14B C17B F17B 69.2(6) . . . . ? C15B C14B C17B F17B -111.3(6) . . . . ? B7B C2B C21B C26B 138.9(5) . . . . ? C1B C2B C21B C26B -79.5(6) . . . . ? B11B C2B C21B C26B 65.9(6) . . . . ? B3B C2B C21B C26B -149.9(4) . . . . ? B6B C2B C21B C26B -8.0(7) . . . . ? B7B C2B C21B C22B -34.9(6) . . . . ? C1B C2B C21B C22B 106.7(5) . . . . ? B11B C2B C21B C22B -107.9(5) . . . . ? B3B C2B C21B C22B 36.3(6) . . . . ? B6B C2B C21B C22B 178.2(4) . . . . ? C26B C21B C22B F22B 179.7(4) . . . . ? C2B C21B C22B F22B -6.0(7) . . . . ? C26B C21B C22B C23B -0.8(7) . . . . ? C2B C21B C22B C23B 173.6(4) . . . . ? F22B C22B C23B F23B 1.7(6) . . . . ? C21B C22B C23B F23B -177.9(4) . . . . ? F22B C22B C23B C24B -178.1(4) . . . . ? C21B C22B C23B C24B 2.4(7) . . . . ? F23B C23B C24B C25B 177.9(4) . . . . ? C22B C23B C24B C25B -2.4(7) . . . . ? F23B C23B C24B C27B -3.0(7) . . . . ? C22B C23B C24B C27B 176.7(4) . . . . ? C23B C24B C25B F25B -179.3(4) . . . . ? C27B C24B C25B F25B 1.6(8) . . . . ? C23B C24B C25B C26B 0.9(7) . . . . ? C27B C24B C25B C26B -178.1(5) . . . . ? F25B C25B C26B F26B 0.7(6) . . . . ? C24B C25B C26B F26B -179.5(4) . . . . ? F25B C25B C26B C21B -179.2(4) . . . . ? C24B C25B C26B C21B 0.6(7) . . . . ? C22B C21B C26B F26B 179.5(4) . . . . ? C2B C21B C26B F26B 5.2(7) . . . . ? C22B C21B C26B C25B -0.6(7) . . . . ? C2B C21B C26B C25B -174.9(4) . . . . ? C23B C24B C27B F28B -172.6(4) . . . . ? C25B C24B C27B F28B 6.4(7) . . . . ? C23B C24B C27B F29B -53.6(6) . . . . ? C25B C24B C27B F29B 125.5(5) . . . . ? C23B C24B C27B F27B 66.5(6) . . . . ? C25B C24B C27B F27B -114.5(6) . . . . ? _diffrn_measured_fraction_theta_max 0.985 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.941 _refine_diff_density_min -0.620 _refine_diff_density_rms 0.121 # Attachment '- 7.cif' data_x82678_0m _database_code_depnum_ccdc_archive 'CCDC 805463' #TrackingRef '- 7.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C16 H10 B10 F14' _chemical_formula_sum 'C16 H10 B10 F14' _chemical_formula_weight 576.34 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 7.3776(14) _cell_length_b 11.542(2) _cell_length_c 25.729(5) _cell_angle_alpha 90.00 _cell_angle_beta 98.164(7) _cell_angle_gamma 90.00 _cell_volume 2168.6(7) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 6890 _cell_measurement_theta_min 2.38 _cell_measurement_theta_max 22.03 _exptl_crystal_description PLATE _exptl_crystal_colour COLOURLESS _exptl_crystal_size_max 0.62 _exptl_crystal_size_mid 0.38 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.765 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1128 _exptl_absorpt_coefficient_mu 0.180 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7975 _exptl_absorpt_correction_T_max 0.993 _exptl_absorpt_process_details 'SADABS (Bruker, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 29696 _diffrn_reflns_av_R_equivalents 0.1019 _diffrn_reflns_av_sigmaI/netI 0.0720 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 1.60 _diffrn_reflns_theta_max 24.77 _reflns_number_total 3682 _reflns_number_gt 2620 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1448P)^2^+20.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.27(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 3682 _refine_ls_number_parameters 362 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2127 _refine_ls_R_factor_gt 0.1820 _refine_ls_wR_factor_ref 0.4885 _refine_ls_wR_factor_gt 0.4721 _refine_ls_goodness_of_fit_ref 1.660 _refine_ls_restrained_S_all 1.660 _refine_ls_shift/su_max 0.003 _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 0.3465(16) 0.3374(12) 0.1714(5) 0.034(3) Uani 1 1 d . . . B2 B 0.5091(19) 0.2600(13) 0.2163(6) 0.035(3) Uani 1 1 d . . . H2 H 0.5185 0.1637 0.2215 0.042 Uiso 1 1 calc R . . B3 B 0.322(2) 0.3457(12) 0.2370(6) 0.035(3) Uani 1 1 d . . . H3 H 0.2061 0.3047 0.2541 0.042 Uiso 1 1 calc R . . B4 B 0.2844(19) 0.4679(13) 0.1975(6) 0.035(4) Uani 1 1 d . . . H4 H 0.1447 0.5076 0.1892 0.042 Uiso 1 1 calc R . . B5 B 0.439(2) 0.4611(14) 0.1489(7) 0.041(4) Uani 1 1 d . . . H5 H 0.3992 0.4968 0.1084 0.049 Uiso 1 1 calc R . . B6 B 0.570(2) 0.3322(14) 0.1608(7) 0.042(4) Uani 1 1 d . . . H6 H 0.6157 0.2815 0.1278 0.051 Uiso 1 1 calc R . . C7 C 0.5469(18) 0.3561(11) 0.2675(5) 0.037(3) Uani 1 1 d . . . B8 B 0.705(2) 0.3440(14) 0.2214(7) 0.039(4) Uani 1 1 d . . . H8 H 0.8443 0.3031 0.2294 0.047 Uiso 1 1 calc R . . B9 B 0.666(2) 0.4698(14) 0.1805(7) 0.043(4) Uani 1 1 d . . . H9 H 0.7763 0.5118 0.1613 0.052 Uiso 1 1 calc R . . B10 B 0.491(2) 0.5522(14) 0.2051(7) 0.043(4) Uani 1 1 d . . . H10 H 0.4876 0.6490 0.2022 0.052 Uiso 1 1 calc R . . B11 B 0.4251(18) 0.4799(13) 0.2596(7) 0.035(4) Uani 1 1 d . . . H11 H 0.3808 0.5286 0.2933 0.041 Uiso 1 1 calc R . . B12 B 0.655(2) 0.4791(17) 0.2499(7) 0.048(4) Uani 1 1 d . . . H12 H 0.7630 0.5260 0.2771 0.058 Uiso 1 1 calc R . . C11 C 0.2115(17) 0.2698(10) 0.1351(5) 0.032(3) Uani 1 1 d . . . C12 C 0.2217(18) 0.1490(11) 0.1263(5) 0.036(3) Uani 1 1 d . . . F12 F 0.3695(10) 0.0899(6) 0.1474(3) 0.041(2) Uani 1 1 d . . . C13 C 0.087(2) 0.0896(13) 0.0955(6) 0.050(4) Uani 1 1 d . . . F13 F 0.1129(12) -0.0235(6) 0.0934(3) 0.049(2) Uani 1 1 d . . . C14 C -0.0633(19) 0.1438(12) 0.0685(5) 0.040(3) Uani 1 1 d . . . C15 C -0.0705(18) 0.2611(12) 0.0737(5) 0.037(3) Uani 1 1 d . . . F15 F -0.2137(11) 0.3193(7) 0.0482(3) 0.045(2) Uani 1 1 d . . . C16 C 0.0562(19) 0.3225(12) 0.1046(6) 0.039(3) Uani 1 1 d . . . F16 F 0.0362(10) 0.4372(6) 0.1054(3) 0.040(2) Uani 1 1 d . . . C17 C -0.223(2) 0.0755(14) 0.0392(7) 0.053(4) Uani 1 1 d . . . F17 F -0.3512(17) 0.0594(13) 0.0668(5) 0.105(5) Uani 1 1 d . . . F18 F -0.1724(12) -0.0296(8) 0.0240(4) 0.061(3) Uani 1 1 d . . . F19 F -0.2851(18) 0.1261(9) -0.0046(5) 0.095(5) Uani 1 1 d . . . C71 C 0.6089(18) 0.3062(10) 0.3217(5) 0.035(3) Uani 1 1 d . . . C72 C 0.7911(17) 0.3064(12) 0.3456(5) 0.035(3) Uani 1 1 d . . . F72 F 0.9226(9) 0.3579(6) 0.3222(3) 0.040(2) Uani 1 1 d . . . C73 C 0.8450(19) 0.2598(11) 0.3938(6) 0.039(3) Uani 1 1 d . . . F73 F 1.0208(10) 0.2642(7) 0.4123(3) 0.044(2) Uani 1 1 d . . . C74 C 0.725(2) 0.2111(12) 0.4234(6) 0.044(4) Uani 1 1 d . . . C75 C 0.5388(18) 0.2166(10) 0.4026(5) 0.033(3) Uani 1 1 d . . . F75 F 0.4092(12) 0.1752(7) 0.4286(3) 0.050(2) Uani 1 1 d . . . C76 C 0.4862(17) 0.2624(11) 0.3519(6) 0.037(3) Uani 1 1 d . . . F76 F 0.3066(11) 0.2609(7) 0.3363(3) 0.048(2) Uani 1 1 d . . . C77 C 0.788(2) 0.1597(13) 0.4768(6) 0.048(4) Uani 1 1 d . . . F77 F 0.9392(15) 0.1009(10) 0.4773(4) 0.077(4) Uani 1 1 d . . . F78 F 0.8229(16) 0.2431(8) 0.5126(4) 0.068(3) Uani 1 1 d . . . F79 F 0.6630(15) 0.0912(8) 0.4939(4) 0.068(3) 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 0.017(6) 0.038(8) 0.049(8) 0.000(6) 0.008(5) 0.003(5) B2 0.021(7) 0.027(8) 0.055(9) -0.008(7) 0.004(6) 0.007(6) B3 0.038(8) 0.020(7) 0.047(9) -0.002(6) 0.010(7) 0.006(6) B4 0.019(7) 0.028(8) 0.056(9) -0.007(7) -0.002(6) 0.005(6) B5 0.023(8) 0.035(9) 0.064(10) -0.002(7) 0.006(7) 0.016(7) B6 0.038(9) 0.032(9) 0.060(10) 0.004(7) 0.018(7) 0.011(7) C7 0.035(7) 0.018(6) 0.056(8) 0.002(6) 0.002(6) 0.007(6) B8 0.019(7) 0.036(9) 0.063(10) 0.006(7) 0.005(6) 0.005(6) B9 0.034(9) 0.032(8) 0.063(11) 0.016(8) 0.004(7) -0.001(7) B10 0.030(8) 0.024(8) 0.073(12) 0.000(7) 0.000(7) 0.001(7) B11 0.012(6) 0.023(7) 0.069(10) -0.002(7) 0.006(6) 0.011(6) B12 0.039(9) 0.050(11) 0.055(10) -0.002(8) 0.009(8) -0.003(8) C11 0.028(7) 0.017(6) 0.050(8) 0.002(5) 0.004(6) 0.002(5) C12 0.031(7) 0.024(7) 0.053(8) 0.008(6) 0.011(6) 0.005(6) F12 0.033(4) 0.022(4) 0.068(5) -0.001(3) 0.003(4) 0.005(3) C13 0.067(11) 0.030(8) 0.052(9) 0.000(7) 0.008(8) -0.014(7) F13 0.059(6) 0.022(4) 0.062(5) 0.000(4) -0.004(4) -0.009(4) C14 0.037(8) 0.036(8) 0.049(8) -0.001(6) 0.010(6) -0.013(6) C15 0.030(7) 0.031(7) 0.052(8) 0.015(6) 0.010(6) 0.004(6) F15 0.038(5) 0.039(5) 0.057(5) 0.002(4) 0.007(4) 0.007(4) C16 0.036(8) 0.029(7) 0.052(8) -0.003(6) 0.005(6) 0.008(6) F16 0.029(4) 0.024(4) 0.064(5) 0.002(3) 0.002(3) 0.009(3) C17 0.046(9) 0.043(9) 0.072(11) -0.006(8) 0.010(8) -0.019(7) F17 0.070(8) 0.140(12) 0.113(9) -0.064(9) 0.039(7) -0.067(8) F18 0.045(5) 0.037(5) 0.097(7) -0.013(5) 0.000(5) -0.008(4) F19 0.120(10) 0.044(6) 0.099(8) 0.018(6) -0.059(8) -0.009(6) C71 0.035(7) 0.017(6) 0.055(8) -0.004(6) 0.007(6) -0.005(5) C72 0.022(6) 0.033(7) 0.049(8) -0.013(6) 0.006(6) 0.000(5) F72 0.025(4) 0.031(4) 0.062(5) 0.000(4) 0.002(3) -0.002(3) C73 0.033(7) 0.025(7) 0.059(9) -0.005(6) 0.010(6) 0.019(6) F73 0.023(4) 0.041(5) 0.067(5) -0.001(4) -0.001(3) 0.001(3) C74 0.060(10) 0.025(7) 0.047(8) -0.007(6) 0.010(7) 0.008(7) C75 0.034(7) 0.012(6) 0.053(8) 0.002(5) 0.010(6) 0.007(5) F75 0.052(5) 0.041(5) 0.057(5) 0.007(4) 0.011(4) 0.003(4) C76 0.024(7) 0.027(7) 0.060(9) -0.002(6) 0.007(6) -0.013(5) F76 0.044(5) 0.043(5) 0.055(5) 0.005(4) 0.003(4) 0.001(4) C77 0.050(9) 0.037(8) 0.055(9) -0.001(7) 0.005(7) 0.008(7) F77 0.075(7) 0.086(8) 0.071(6) 0.018(6) 0.013(5) 0.061(6) F78 0.100(8) 0.043(5) 0.053(5) -0.001(4) -0.013(5) 0.003(5) F79 0.075(7) 0.050(6) 0.074(6) 0.020(5) -0.002(5) -0.025(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 C1 C11 1.486(18) . ? C1 B6 1.710(19) . ? C1 B5 1.72(2) . ? C1 B3 1.73(2) . ? C1 B4 1.736(19) . ? C1 B2 1.78(2) . ? B2 C7 1.71(2) . ? B2 B8 1.73(2) . ? B2 B6 1.77(2) . ? B2 B3 1.84(2) . ? B2 H2 1.1200 . ? B3 C7 1.74(2) . ? B3 B4 1.74(2) . ? B3 B11 1.79(2) . ? B3 H3 1.1200 . ? B4 B11 1.78(2) . ? B4 B10 1.80(2) . ? B4 B5 1.81(2) . ? B4 H4 1.1200 . ? B5 B9 1.76(2) . ? B5 B6 1.78(2) . ? B5 B10 1.78(2) . ? B5 H5 1.1200 . ? B6 B8 1.74(2) . ? B6 B9 1.78(2) . ? B6 H6 1.1200 . ? C7 C71 1.519(19) . ? C7 B11 1.685(17) . ? C7 B12 1.72(2) . ? C7 B8 1.79(2) . ? B8 B12 1.78(2) . ? B8 B9 1.79(2) . ? B8 H8 1.1200 . ? B9 B10 1.79(2) . ? B9 B12 1.80(3) . ? B9 H9 1.1200 . ? B10 B11 1.76(2) . ? B10 B12 1.76(2) . ? B10 H10 1.1200 . ? B11 B12 1.75(2) . ? B11 H11 1.1200 . ? B12 H12 1.1200 . ? C11 C12 1.416(18) . ? C11 C16 1.430(19) . ? C12 F12 1.334(15) . ? C12 C13 1.36(2) . ? C13 F13 1.321(17) . ? C13 C14 1.38(2) . ? C14 C15 1.36(2) . ? C14 C17 1.52(2) . ? C15 C16 1.34(2) . ? C15 F15 1.342(15) . ? C16 F16 1.332(15) . ? C17 F17 1.276(19) . ? C17 F19 1.30(2) . ? C17 F18 1.342(19) . ? C71 C76 1.371(18) . ? C71 C72 1.396(18) . ? C72 F72 1.350(15) . ? C72 C73 1.36(2) . ? C73 F73 1.317(16) . ? C73 C74 1.37(2) . ? C74 C75 1.40(2) . ? C74 C77 1.51(2) . ? C75 F75 1.330(15) . ? C75 C76 1.41(2) . ? C76 F76 1.329(15) . ? C77 F77 1.306(17) . ? C77 F78 1.333(18) . ? C77 F79 1.334(18) . ? 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 C11 C1 B6 117.1(11) . . ? C11 C1 B5 119.2(11) . . ? B6 C1 B5 62.5(8) . . ? C11 C1 B3 119.3(11) . . ? B6 C1 B3 113.4(11) . . ? B5 C1 B3 112.7(11) . . ? C11 C1 B4 120.5(10) . . ? B6 C1 B4 113.9(11) . . ? B5 C1 B4 63.1(9) . . ? B3 C1 B4 60.3(8) . . ? C11 C1 B2 118.2(11) . . ? B6 C1 B2 60.7(9) . . ? B5 C1 B2 111.9(10) . . ? B3 C1 B2 63.1(8) . . ? B4 C1 B2 112.0(10) . . ? C7 B2 B8 62.4(9) . . ? C7 B2 B6 106.5(11) . . ? B8 B2 B6 59.4(10) . . ? C7 B2 C1 101.2(10) . . ? B8 B2 C1 104.3(11) . . ? B6 B2 C1 57.6(8) . . ? C7 B2 B3 58.4(8) . . ? B8 B2 B3 109.4(11) . . ? B6 B2 B3 105.5(10) . . ? C1 B2 B3 56.9(8) . . ? C7 B2 H2 123.4 . . ? B8 B2 H2 120.6 . . ? B6 B2 H2 123.0 . . ? C1 B2 H2 126.8 . . ? B3 B2 H2 122.5 . . ? C1 B3 C7 102.6(10) . . ? C1 B3 B4 60.2(8) . . ? C7 B3 B4 105.7(10) . . ? C1 B3 B11 105.5(11) . . ? C7 B3 B11 57.1(8) . . ? B4 B3 B11 60.8(8) . . ? C1 B3 B2 60.0(8) . . ? C7 B3 B2 57.2(8) . . ? B4 B3 B2 109.4(11) . . ? B11 B3 B2 104.9(10) . . ? C1 B3 H3 123.6 . . ? C7 B3 H3 125.8 . . ? B4 B3 H3 120.4 . . ? B11 B3 H3 123.5 . . ? B2 B3 H3 122.2 . . ? C1 B4 B3 59.6(8) . . ? C1 B4 B11 105.2(10) . . ? B3 B4 B11 61.0(9) . . ? C1 B4 B10 104.2(10) . . ? B3 B4 B10 108.3(11) . . ? B11 B4 B10 58.8(9) . . ? C1 B4 B5 57.9(8) . . ? B3 B4 B5 107.8(10) . . ? B11 B4 B5 106.2(10) . . ? B10 B4 B5 59.4(9) . . ? C1 B4 H4 124.6 . . ? B3 B4 H4 120.6 . . ? B11 B4 H4 122.8 . . ? B10 B4 H4 123.0 . . ? B5 B4 H4 122.6 . . ? C1 B5 B9 106.8(11) . . ? C1 B5 B6 58.6(8) . . ? B9 B5 B6 60.5(9) . . ? C1 B5 B10 105.5(12) . . ? B9 B5 B10 60.6(10) . . ? B6 B5 B10 107.7(12) . . ? C1 B5 B4 59.0(8) . . ? B9 B5 B4 109.4(12) . . ? B6 B5 B4 107.4(12) . . ? B10 B5 B4 60.0(9) . . ? C1 B5 H5 123.8 . . ? B9 B5 H5 120.8 . . ? B6 B5 H5 122.1 . . ? B10 B5 H5 122.3 . . ? B4 B5 H5 121.4 . . ? C1 B6 B8 107.4(11) . . ? C1 B6 B2 61.7(8) . . ? B8 B6 B2 59.3(9) . . ? C1 B6 B5 58.9(9) . . ? B8 B6 B5 108.6(12) . . ? B2 B6 B5 109.8(11) . . ? C1 B6 B9 106.1(11) . . ? B8 B6 B9 61.3(10) . . ? B2 B6 B9 109.1(12) . . ? B5 B6 B9 59.3(9) . . ? C1 B6 H6 122.7 . . ? B8 B6 H6 121.6 . . ? B2 B6 H6 120.2 . . ? B5 B6 H6 121.5 . . ? B9 B6 H6 122.0 . . ? C71 C7 B11 121.2(11) . . ? C71 C7 B2 117.1(10) . . ? B11 C7 B2 115.6(11) . . ? C71 C7 B12 117.6(11) . . ? B11 C7 B12 61.9(9) . . ? B2 C7 B12 111.3(11) . . ? C71 C7 B3 122.2(11) . . ? B11 C7 B3 63.0(8) . . ? B2 C7 B3 64.4(8) . . ? B12 C7 B3 112.9(10) . . ? C71 C7 B8 116.1(10) . . ? B11 C7 B8 112.0(10) . . ? B2 C7 B8 59.4(8) . . ? B12 C7 B8 61.1(9) . . ? B3 C7 B8 111.7(10) . . ? B2 B8 B6 61.3(9) . . ? B2 B8 B12 107.5(11) . . ? B6 B8 B12 108.2(11) . . ? B2 B8 C7 58.3(8) . . ? B6 B8 C7 104.8(10) . . ? B12 B8 C7 57.7(8) . . ? B2 B8 B9 110.2(11) . . ? B6 B8 B9 60.7(9) . . ? B12 B8 B9 60.5(10) . . ? C7 B8 B9 105.1(10) . . ? B2 B8 H8 120.7 . . ? B6 B8 H8 121.8 . . ? B12 B8 H8 122.0 . . ? C7 B8 H8 125.4 . . ? B9 B8 H8 121.1 . . ? B5 B9 B6 60.2(9) . . ? B5 B9 B10 60.4(9) . . ? B6 B9 B10 107.2(11) . . ? B5 B9 B8 106.8(11) . . ? B6 B9 B8 58.1(9) . . ? B10 B9 B8 106.7(11) . . ? B5 B9 B12 106.7(12) . . ? B6 B9 B12 105.3(12) . . ? B10 B9 B12 58.8(10) . . ? B8 B9 B12 59.5(10) . . ? B5 B9 H9 121.7 . . ? B6 B9 H9 123.0 . . ? B10 B9 H9 122.1 . . ? B8 B9 H9 122.9 . . ? B12 B9 H9 123.2 . . ? B11 B10 B12 59.7(9) . . ? B11 B10 B5 108.3(11) . . ? B12 B10 B5 107.3(12) . . ? B11 B10 B9 109.0(11) . . ? B12 B10 B9 61.0(9) . . ? B5 B10 B9 59.0(9) . . ? B11 B10 B4 60.2(9) . . ? B12 B10 B4 107.9(12) . . ? B5 B10 B4 60.6(9) . . ? B9 B10 B4 108.5(11) . . ? B11 B10 H10 121.3 . . ? B12 B10 H10 121.9 . . ? B5 B10 H10 122.2 . . ? B9 B10 H10 121.2 . . ? B4 B10 H10 121.4 . . ? C7 B11 B12 60.1(9) . . ? C7 B11 B10 107.1(10) . . ? B12 B11 B10 60.3(9) . . ? C7 B11 B4 105.9(10) . . ? B12 B11 B4 108.9(12) . . ? B10 B11 B4 60.9(9) . . ? C7 B11 B3 59.9(8) . . ? B12 B11 B3 109.0(11) . . ? B10 B11 B3 107.7(11) . . ? B4 B11 B3 58.2(8) . . ? C7 B11 H11 122.8 . . ? B12 B11 H11 120.6 . . ? B10 B11 H11 121.6 . . ? B4 B11 H11 122.4 . . ? B3 B11 H11 121.9 . . ? C7 B12 B11 58.0(8) . . ? C7 B12 B10 105.3(12) . . ? B11 B12 B10 60.1(10) . . ? C7 B12 B8 61.2(9) . . ? B11 B12 B8 108.9(12) . . ? B10 B12 B8 108.2(12) . . ? C7 B12 B9 107.3(12) . . ? B11 B12 B9 108.8(12) . . ? B10 B12 B9 60.2(10) . . ? B8 B12 B9 60.0(9) . . ? C7 B12 H12 123.3 . . ? B11 B12 H12 121.6 . . ? B10 B12 H12 122.5 . . ? B8 B12 H12 120.6 . . ? B9 B12 H12 121.4 . . ? C12 C11 C16 112.8(12) . . ? C12 C11 C1 124.9(11) . . ? C16 C11 C1 122.3(11) . . ? F12 C12 C13 117.7(12) . . ? F12 C12 C11 119.7(12) . . ? C13 C12 C11 122.5(13) . . ? F13 C13 C12 115.2(14) . . ? F13 C13 C14 122.6(13) . . ? C12 C13 C14 122.3(13) . . ? C15 C14 C13 116.2(13) . . ? C15 C14 C17 121.7(14) . . ? C13 C14 C17 121.8(13) . . ? C16 C15 F15 117.4(12) . . ? C16 C15 C14 123.4(13) . . ? F15 C15 C14 119.2(13) . . ? F16 C16 C15 117.7(12) . . ? F16 C16 C11 119.8(12) . . ? C15 C16 C11 122.5(12) . . ? F17 C17 F19 110.3(17) . . ? F17 C17 F18 106.8(14) . . ? F19 C17 F18 103.3(14) . . ? F17 C17 C14 112.5(14) . . ? F19 C17 C14 110.6(13) . . ? F18 C17 C14 112.8(14) . . ? C76 C71 C72 115.1(13) . . ? C76 C71 C7 121.6(12) . . ? C72 C71 C7 123.3(12) . . ? F72 C72 C73 116.5(11) . . ? F72 C72 C71 120.9(12) . . ? C73 C72 C71 122.6(12) . . ? F73 C73 C72 117.3(12) . . ? F73 C73 C74 119.9(13) . . ? C72 C73 C74 122.8(13) . . ? C73 C74 C75 116.5(13) . . ? C73 C74 C77 121.9(14) . . ? C75 C74 C77 121.6(13) . . ? F75 C75 C74 121.8(12) . . ? F75 C75 C76 118.4(11) . . ? C74 C75 C76 119.7(12) . . ? F76 C76 C71 123.0(13) . . ? F76 C76 C75 114.0(11) . . ? C71 C76 C75 123.1(12) . . ? F77 C77 F78 106.5(13) . . ? F77 C77 F79 108.5(13) . . ? F78 C77 F79 106.0(13) . . ? F77 C77 C74 111.6(13) . . ? F78 C77 C74 110.5(12) . . ? F79 C77 C74 113.3(13) . . ? 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 C11 C1 B2 C7 -150.5(11) . . . . ? B6 C1 B2 C7 102.5(11) . . . . ? B5 C1 B2 C7 65.2(12) . . . . ? B3 C1 B2 C7 -40.0(9) . . . . ? B4 C1 B2 C7 -3.5(13) . . . . ? C11 C1 B2 B8 145.5(11) . . . . ? B6 C1 B2 B8 38.4(11) . . . . ? B5 C1 B2 B8 1.1(14) . . . . ? B3 C1 B2 B8 -104.0(11) . . . . ? B4 C1 B2 B8 -67.6(13) . . . . ? C11 C1 B2 B6 107.0(13) . . . . ? B5 C1 B2 B6 -37.3(11) . . . . ? B3 C1 B2 B6 -142.5(11) . . . . ? B4 C1 B2 B6 -106.0(12) . . . . ? C11 C1 B2 B3 -110.5(12) . . . . ? B6 C1 B2 B3 142.5(11) . . . . ? B5 C1 B2 B3 105.2(12) . . . . ? B4 C1 B2 B3 36.5(10) . . . . ? C11 C1 B3 C7 148.4(11) . . . . ? B6 C1 B3 C7 4.2(14) . . . . ? B5 C1 B3 C7 -64.4(12) . . . . ? B4 C1 B3 C7 -101.0(10) . . . . ? B2 C1 B3 C7 39.6(9) . . . . ? C11 C1 B3 B4 -110.5(12) . . . . ? B6 C1 B3 B4 105.2(12) . . . . ? B5 C1 B3 B4 36.6(10) . . . . ? B2 C1 B3 B4 140.6(10) . . . . ? C11 C1 B3 B11 -152.6(11) . . . . ? B6 C1 B3 B11 63.2(13) . . . . ? B5 C1 B3 B11 -5.5(13) . . . . ? B4 C1 B3 B11 -42.1(9) . . . . ? B2 C1 B3 B11 98.5(11) . . . . ? C11 C1 B3 B2 108.9(13) . . . . ? B6 C1 B3 B2 -35.4(11) . . . . ? B5 C1 B3 B2 -104.0(11) . . . . ? B4 C1 B3 B2 -140.6(10) . . . . ? C7 B2 B3 C1 132.3(11) . . . . ? B8 B2 B3 C1 94.7(12) . . . . ? B6 B2 B3 C1 32.3(10) . . . . ? B8 B2 B3 C7 -37.6(10) . . . . ? B6 B2 B3 C7 -100.0(11) . . . . ? C1 B2 B3 C7 -132.3(11) . . . . ? C7 B2 B3 B4 96.6(11) . . . . ? B8 B2 B3 B4 59.0(14) . . . . ? B6 B2 B3 B4 -3.5(14) . . . . ? C1 B2 B3 B4 -35.7(10) . . . . ? C7 B2 B3 B11 32.8(10) . . . . ? B8 B2 B3 B11 -4.8(14) . . . . ? B6 B2 B3 B11 -67.3(13) . . . . ? C1 B2 B3 B11 -99.5(11) . . . . ? C11 C1 B4 B3 108.4(13) . . . . ? B6 C1 B4 B3 -104.2(12) . . . . ? B5 C1 B4 B3 -141.9(11) . . . . ? B2 C1 B4 B3 -37.7(10) . . . . ? C11 C1 B4 B11 150.5(11) . . . . ? B6 C1 B4 B11 -62.2(14) . . . . ? B5 C1 B4 B11 -99.9(11) . . . . ? B3 C1 B4 B11 42.1(10) . . . . ? B2 C1 B4 B11 4.4(13) . . . . ? C11 C1 B4 B10 -148.5(12) . . . . ? B6 C1 B4 B10 -1.2(15) . . . . ? B5 C1 B4 B10 -38.8(11) . . . . ? B3 C1 B4 B10 103.1(12) . . . . ? B2 C1 B4 B10 65.4(13) . . . . ? C11 C1 B4 B5 -109.6(13) . . . . ? B6 C1 B4 B5 37.7(11) . . . . ? B3 C1 B4 B5 141.9(11) . . . . ? B2 C1 B4 B5 104.3(11) . . . . ? C7 B3 B4 C1 95.8(10) . . . . ? B11 B3 B4 C1 132.3(10) . . . . ? B2 B3 B4 C1 35.6(9) . . . . ? C1 B3 B4 B11 -132.3(10) . . . . ? C7 B3 B4 B11 -36.5(9) . . . . ? B2 B3 B4 B11 -96.7(11) . . . . ? C1 B3 B4 B10 -96.0(11) . . . . ? C7 B3 B4 B10 -0.3(14) . . . . ? B11 B3 B4 B10 36.3(10) . . . . ? B2 B3 B4 B10 -60.4(14) . . . . ? C1 B3 B4 B5 -33.3(10) . . . . ? C7 B3 B4 B5 62.5(13) . . . . ? B11 B3 B4 B5 99.1(11) . . . . ? B2 B3 B4 B5 2.4(14) . . . . ? C11 C1 B5 B9 -145.4(12) . . . . ? B6 C1 B5 B9 -38.1(11) . . . . ? B3 C1 B5 B9 67.4(13) . . . . ? B4 C1 B5 B9 102.9(12) . . . . ? B2 C1 B5 B9 -1.5(14) . . . . ? C11 C1 B5 B6 -107.4(13) . . . . ? B3 C1 B5 B6 105.5(12) . . . . ? B4 C1 B5 B6 141.0(12) . . . . ? B2 C1 B5 B6 36.6(11) . . . . ? C11 C1 B5 B10 151.1(11) . . . . ? B6 C1 B5 B10 -101.5(12) . . . . ? B3 C1 B5 B10 4.0(13) . . . . ? B4 C1 B5 B10 39.5(9) . . . . ? B2 C1 B5 B10 -64.9(12) . . . . ? C11 C1 B5 B4 111.7(12) . . . . ? B6 C1 B5 B4 -141.0(12) . . . . ? B3 C1 B5 B4 -35.5(10) . . . . ? B2 C1 B5 B4 -104.4(11) . . . . ? B3 B4 B5 C1 33.9(10) . . . . ? B11 B4 B5 C1 98.0(11) . . . . ? B10 B4 B5 C1 135.0(11) . . . . ? C1 B4 B5 B9 -98.4(12) . . . . ? B3 B4 B5 B9 -64.5(14) . . . . ? B11 B4 B5 B9 -0.4(14) . . . . ? B10 B4 B5 B9 36.6(11) . . . . ? C1 B4 B5 B6 -34.3(10) . . . . ? B3 B4 B5 B6 -0.4(15) . . . . ? B11 B4 B5 B6 63.7(14) . . . . ? B10 B4 B5 B6 100.7(13) . . . . ? C1 B4 B5 B10 -135.0(11) . . . . ? B3 B4 B5 B10 -101.1(12) . . . . ? B11 B4 B5 B10 -37.0(10) . . . . ? C11 C1 B6 B8 -147.8(12) . . . . ? B5 C1 B6 B8 101.6(13) . . . . ? B3 C1 B6 B8 -2.8(15) . . . . ? B4 C1 B6 B8 63.7(14) . . . . ? B2 C1 B6 B8 -39.1(10) . . . . ? C11 C1 B6 B2 -108.7(13) . . . . ? B5 C1 B6 B2 140.7(12) . . . . ? B3 C1 B6 B2 36.3(11) . . . . ? B4 C1 B6 B2 102.8(12) . . . . ? C11 C1 B6 B5 110.6(13) . . . . ? B3 C1 B6 B5 -104.4(12) . . . . ? B4 C1 B6 B5 -37.9(12) . . . . ? B2 C1 B6 B5 -140.7(12) . . . . ? C11 C1 B6 B9 147.9(12) . . . . ? B5 C1 B6 B9 37.4(11) . . . . ? B3 C1 B6 B9 -67.0(14) . . . . ? B4 C1 B6 B9 -0.6(15) . . . . ? B2 C1 B6 B9 -103.3(12) . . . . ? C7 B2 B6 C1 -93.0(11) . . . . ? B8 B2 B6 C1 -135.6(11) . . . . ? B3 B2 B6 C1 -32.0(10) . . . . ? C7 B2 B6 B8 42.6(10) . . . . ? C1 B2 B6 B8 135.6(11) . . . . ? B3 B2 B6 B8 103.6(11) . . . . ? C7 B2 B6 B5 -57.8(14) . . . . ? B8 B2 B6 B5 -100.4(13) . . . . ? C1 B2 B6 B5 35.2(10) . . . . ? B3 B2 B6 B5 3.2(15) . . . . ? C7 B2 B6 B9 5.4(14) . . . . ? B8 B2 B6 B9 -37.2(11) . . . . ? C1 B2 B6 B9 98.4(11) . . . . ? B3 B2 B6 B9 66.4(13) . . . . ? B9 B5 B6 C1 137.3(12) . . . . ? B10 B5 B6 C1 97.8(12) . . . . ? B4 B5 B6 C1 34.5(10) . . . . ? C1 B5 B6 B8 -99.5(12) . . . . ? B9 B5 B6 B8 37.8(11) . . . . ? B10 B5 B6 B8 -1.8(15) . . . . ? B4 B5 B6 B8 -65.1(14) . . . . ? C1 B5 B6 B2 -36.3(11) . . . . ? B9 B5 B6 B2 101.0(13) . . . . ? B10 B5 B6 B2 61.4(15) . . . . ? B4 B5 B6 B2 -1.9(16) . . . . ? C1 B5 B6 B9 -137.3(12) . . . . ? B10 B5 B6 B9 -39.5(11) . . . . ? B4 B5 B6 B9 -102.8(13) . . . . ? B8 B2 C7 C71 -105.8(12) . . . . ? B6 B2 C7 C71 -146.9(11) . . . . ? C1 B2 C7 C71 153.9(11) . . . . ? B3 B2 C7 C71 114.7(13) . . . . ? B8 B2 C7 B11 101.5(12) . . . . ? B6 B2 C7 B11 60.4(13) . . . . ? C1 B2 C7 B11 1.2(14) . . . . ? B3 B2 C7 B11 -38.0(11) . . . . ? B8 B2 C7 B12 33.5(11) . . . . ? B6 B2 C7 B12 -7.6(14) . . . . ? C1 B2 C7 B12 -66.9(12) . . . . ? B3 B2 C7 B12 -106.0(12) . . . . ? B8 B2 C7 B3 139.5(11) . . . . ? B6 B2 C7 B3 98.4(11) . . . . ? C1 B2 C7 B3 39.2(9) . . . . ? B6 B2 C7 B8 -41.1(10) . . . . ? C1 B2 C7 B8 -100.4(11) . . . . ? B3 B2 C7 B8 -139.5(11) . . . . ? C1 B3 C7 C71 -148.1(11) . . . . ? B4 B3 C7 C71 149.7(11) . . . . ? B11 B3 C7 C71 111.4(13) . . . . ? B2 B3 C7 C71 -107.1(13) . . . . ? C1 B3 C7 B11 100.4(11) . . . . ? B4 B3 C7 B11 38.2(10) . . . . ? B2 B3 C7 B11 141.5(11) . . . . ? C1 B3 C7 B2 -41.0(10) . . . . ? B4 B3 C7 B2 -103.2(11) . . . . ? B11 B3 C7 B2 -141.5(11) . . . . ? C1 B3 C7 B12 62.6(13) . . . . ? B4 B3 C7 B12 0.4(14) . . . . ? B11 B3 C7 B12 -37.9(11) . . . . ? B2 B3 C7 B12 103.6(12) . . . . ? C1 B3 C7 B8 -4.1(13) . . . . ? B4 B3 C7 B8 -66.3(12) . . . . ? B11 B3 C7 B8 -104.5(11) . . . . ? B2 B3 C7 B8 36.9(10) . . . . ? C7 B2 B8 B6 -132.9(11) . . . . ? C1 B2 B8 B6 -37.5(10) . . . . ? B3 B2 B8 B6 -97.0(12) . . . . ? C7 B2 B8 B12 -31.4(10) . . . . ? B6 B2 B8 B12 101.5(12) . . . . ? C1 B2 B8 B12 64.0(13) . . . . ? B3 B2 B8 B12 4.5(15) . . . . ? B6 B2 B8 C7 132.9(11) . . . . ? C1 B2 B8 C7 95.4(10) . . . . ? B3 B2 B8 C7 35.9(10) . . . . ? C7 B2 B8 B9 -95.7(12) . . . . ? B6 B2 B8 B9 37.2(11) . . . . ? C1 B2 B8 B9 -0.3(14) . . . . ? B3 B2 B8 B9 -59.8(15) . . . . ? C1 B6 B8 B2 40.2(10) . . . . ? B5 B6 B8 B2 102.5(12) . . . . ? B9 B6 B8 B2 139.4(11) . . . . ? C1 B6 B8 B12 -60.2(14) . . . . ? B2 B6 B8 B12 -100.4(11) . . . . ? B5 B6 B8 B12 2.0(15) . . . . ? B9 B6 B8 B12 38.9(11) . . . . ? C1 B6 B8 C7 0.1(14) . . . . ? B2 B6 B8 C7 -40.1(9) . . . . ? B5 B6 B8 C7 62.3(13) . . . . ? B9 B6 B8 C7 99.2(11) . . . . ? C1 B6 B8 B9 -99.2(12) . . . . ? B2 B6 B8 B9 -139.4(11) . . . . ? B5 B6 B8 B9 -36.9(11) . . . . ? C71 C7 B8 B2 107.4(12) . . . . ? B11 C7 B8 B2 -107.5(12) . . . . ? B12 C7 B8 B2 -144.0(12) . . . . ? B3 C7 B8 B2 -39.0(10) . . . . ? C71 C7 B8 B6 149.0(11) . . . . ? B11 C7 B8 B6 -65.9(13) . . . . ? B2 C7 B8 B6 41.6(10) . . . . ? B12 C7 B8 B6 -102.4(12) . . . . ? B3 C7 B8 B6 2.6(14) . . . . ? C71 C7 B8 B12 -108.6(13) . . . . ? B11 C7 B8 B12 36.5(11) . . . . ? B2 C7 B8 B12 144.0(12) . . . . ? B3 C7 B8 B12 105.0(12) . . . . ? C71 C7 B8 B9 -148.0(11) . . . . ? B11 C7 B8 B9 -2.9(14) . . . . ? B2 C7 B8 B9 104.7(12) . . . . ? B12 C7 B8 B9 -39.4(11) . . . . ? B3 C7 B8 B9 65.6(13) . . . . ? C1 B5 B9 B6 37.2(10) . . . . ? B10 B5 B9 B6 135.9(12) . . . . ? B4 B5 B9 B6 99.6(13) . . . . ? C1 B5 B9 B10 -98.7(12) . . . . ? B6 B5 B9 B10 -135.9(12) . . . . ? B4 B5 B9 B10 -36.3(10) . . . . ? C1 B5 B9 B8 1.3(15) . . . . ? B6 B5 B9 B8 -35.9(11) . . . . ? B10 B5 B9 B8 100.0(13) . . . . ? B4 B5 B9 B8 63.6(14) . . . . ? C1 B5 B9 B12 -61.2(14) . . . . ? B6 B5 B9 B12 -98.4(12) . . . . ? B10 B5 B9 B12 37.5(11) . . . . ? B4 B5 B9 B12 1.2(15) . . . . ? C1 B6 B9 B5 -37.2(11) . . . . ? B8 B6 B9 B5 -138.5(12) . . . . ? B2 B6 B9 B5 -102.2(12) . . . . ? C1 B6 B9 B10 2.1(15) . . . . ? B8 B6 B9 B10 -99.2(12) . . . . ? B2 B6 B9 B10 -62.9(14) . . . . ? B5 B6 B9 B10 39.3(11) . . . . ? C1 B6 B9 B8 101.3(12) . . . . ? B2 B6 B9 B8 36.3(10) . . . . ? B5 B6 B9 B8 138.5(12) . . . . ? C1 B6 B9 B12 63.6(14) . . . . ? B8 B6 B9 B12 -37.8(10) . . . . ? B2 B6 B9 B12 -1.4(14) . . . . ? B5 B6 B9 B12 100.8(13) . . . . ? B2 B8 B9 B5 -0.6(16) . . . . ? B6 B8 B9 B5 36.9(11) . . . . ? B12 B8 B9 B5 -99.8(13) . . . . ? C7 B8 B9 B5 -61.8(14) . . . . ? B2 B8 B9 B6 -37.5(11) . . . . ? B12 B8 B9 B6 -136.7(12) . . . . ? C7 B8 B9 B6 -98.7(11) . . . . ? B2 B8 B9 B10 62.8(15) . . . . ? B6 B8 B9 B10 100.2(12) . . . . ? B12 B8 B9 B10 -36.5(11) . . . . ? C7 B8 B9 B10 1.5(14) . . . . ? B2 B8 B9 B12 99.2(12) . . . . ? B6 B8 B9 B12 136.7(12) . . . . ? C7 B8 B9 B12 38.0(10) . . . . ? C1 B5 B10 B11 -0.8(13) . . . . ? B9 B5 B10 B11 -101.7(12) . . . . ? B6 B5 B10 B11 -62.2(13) . . . . ? B4 B5 B10 B11 38.2(10) . . . . ? C1 B5 B10 B12 62.2(13) . . . . ? B9 B5 B10 B12 -38.7(11) . . . . ? B6 B5 B10 B12 0.8(15) . . . . ? B4 B5 B10 B12 101.1(12) . . . . ? C1 B5 B10 B9 100.9(11) . . . . ? B6 B5 B10 B9 39.5(11) . . . . ? B4 B5 B10 B9 139.8(12) . . . . ? C1 B5 B10 B4 -39.0(9) . . . . ? B9 B5 B10 B4 -139.8(12) . . . . ? B6 B5 B10 B4 -100.3(12) . . . . ? B5 B9 B10 B11 100.4(12) . . . . ? B6 B9 B10 B11 61.1(14) . . . . ? B8 B9 B10 B11 0.2(15) . . . . ? B12 B9 B10 B11 -36.6(11) . . . . ? B5 B9 B10 B12 137.0(13) . . . . ? B6 B9 B10 B12 97.8(13) . . . . ? B8 B9 B10 B12 36.8(11) . . . . ? B6 B9 B10 B5 -39.2(11) . . . . ? B8 B9 B10 B5 -100.2(12) . . . . ? B12 B9 B10 B5 -137.0(13) . . . . ? B5 B9 B10 B4 36.4(11) . . . . ? B6 B9 B10 B4 -2.9(16) . . . . ? B8 B9 B10 B4 -63.8(14) . . . . ? B12 B9 B10 B4 -100.6(13) . . . . ? C1 B4 B10 B11 -99.4(11) . . . . ? B3 B4 B10 B11 -37.2(10) . . . . ? B5 B4 B10 B11 -137.5(11) . . . . ? C1 B4 B10 B12 -62.1(14) . . . . ? B3 B4 B10 B12 0.1(15) . . . . ? B11 B4 B10 B12 37.3(11) . . . . ? B5 B4 B10 B12 -100.2(13) . . . . ? C1 B4 B10 B5 38.1(10) . . . . ? B3 B4 B10 B5 100.3(11) . . . . ? B11 B4 B10 B5 137.5(11) . . . . ? C1 B4 B10 B9 2.4(15) . . . . ? B3 B4 B10 B9 64.6(14) . . . . ? B11 B4 B10 B9 101.8(12) . . . . ? B5 B4 B10 B9 -35.7(11) . . . . ? C71 C7 B11 B12 106.9(14) . . . . ? B2 C7 B11 B12 -101.6(13) . . . . ? B3 C7 B11 B12 -140.1(12) . . . . ? B8 C7 B11 B12 -36.2(11) . . . . ? C71 C7 B11 B10 146.1(12) . . . . ? B2 C7 B11 B10 -62.4(14) . . . . ? B12 C7 B11 B10 39.2(11) . . . . ? B3 C7 B11 B10 -101.0(12) . . . . ? B8 C7 B11 B10 3.0(14) . . . . ? C71 C7 B11 B4 -150.1(12) . . . . ? B2 C7 B11 B4 1.4(15) . . . . ? B12 C7 B11 B4 103.0(12) . . . . ? B3 C7 B11 B4 -37.1(10) . . . . ? B8 C7 B11 B4 66.8(13) . . . . ? C71 C7 B11 B3 -113.0(13) . . . . ? B2 C7 B11 B3 38.5(11) . . . . ? B12 C7 B11 B3 140.1(12) . . . . ? B8 C7 B11 B3 103.9(12) . . . . ? B12 B10 B11 C7 -39.1(11) . . . . ? B5 B10 B11 C7 60.7(13) . . . . ? B9 B10 B11 C7 -1.9(14) . . . . ? B4 B10 B11 C7 99.0(11) . . . . ? B5 B10 B11 B12 99.8(12) . . . . ? B9 B10 B11 B12 37.2(11) . . . . ? B4 B10 B11 B12 138.1(12) . . . . ? B12 B10 B11 B4 -138.1(12) . . . . ? B5 B10 B11 B4 -38.3(10) . . . . ? B9 B10 B11 B4 -100.9(12) . . . . ? B12 B10 B11 B3 -102.2(11) . . . . ? B5 B10 B11 B3 -2.4(13) . . . . ? B9 B10 B11 B3 -65.0(13) . . . . ? B4 B10 B11 B3 35.9(9) . . . . ? C1 B4 B11 C7 -3.4(13) . . . . ? B3 B4 B11 C7 37.9(10) . . . . ? B10 B4 B11 C7 -101.0(11) . . . . ? B5 B4 B11 C7 -63.8(13) . . . . ? C1 B4 B11 B12 59.8(13) . . . . ? B3 B4 B11 B12 101.1(12) . . . . ? B10 B4 B11 B12 -37.8(11) . . . . ? B5 B4 B11 B12 -0.5(14) . . . . ? C1 B4 B11 B10 97.6(11) . . . . ? B3 B4 B11 B10 138.9(11) . . . . ? B5 B4 B11 B10 37.3(10) . . . . ? C1 B4 B11 B3 -41.3(9) . . . . ? B10 B4 B11 B3 -138.9(11) . . . . ? B5 B4 B11 B3 -101.7(11) . . . . ? C1 B3 B11 C7 -95.2(11) . . . . ? B4 B3 B11 C7 -136.9(11) . . . . ? B2 B3 B11 C7 -32.8(10) . . . . ? C1 B3 B11 B12 -59.2(13) . . . . ? C7 B3 B11 B12 36.0(10) . . . . ? B4 B3 B11 B12 -100.9(13) . . . . ? B2 B3 B11 B12 3.2(14) . . . . ? C1 B3 B11 B10 4.7(13) . . . . ? C7 B3 B11 B10 99.9(11) . . . . ? B4 B3 B11 B10 -37.1(10) . . . . ? B2 B3 B11 B10 67.1(12) . . . . ? C1 B3 B11 B4 41.7(9) . . . . ? C7 B3 B11 B4 136.9(11) . . . . ? B2 B3 B11 B4 104.1(11) . . . . ? C71 C7 B12 B11 -112.5(13) . . . . ? B2 C7 B12 B11 108.5(12) . . . . ? B3 C7 B12 B11 38.3(11) . . . . ? B8 C7 B12 B11 141.3(12) . . . . ? C71 C7 B12 B10 -151.2(12) . . . . ? B11 C7 B12 B10 -38.6(11) . . . . ? B2 C7 B12 B10 69.8(14) . . . . ? B3 C7 B12 B10 -0.3(15) . . . . ? B8 C7 B12 B10 102.7(12) . . . . ? C71 C7 B12 B8 106.2(12) . . . . ? B11 C7 B12 B8 -141.3(12) . . . . ? B2 C7 B12 B8 -32.8(10) . . . . ? B3 C7 B12 B8 -103.0(12) . . . . ? C71 C7 B12 B9 145.8(12) . . . . ? B11 C7 B12 B9 -101.7(13) . . . . ? B2 C7 B12 B9 6.8(15) . . . . ? B3 C7 B12 B9 -63.4(14) . . . . ? B8 C7 B12 B9 39.6(10) . . . . ? B10 B11 B12 C7 -136.0(12) . . . . ? B4 B11 B12 C7 -97.9(11) . . . . ? B3 B11 B12 C7 -35.9(10) . . . . ? C7 B11 B12 B10 136.0(12) . . . . ? B4 B11 B12 B10 38.1(11) . . . . ? B3 B11 B12 B10 100.0(12) . . . . ? C7 B11 B12 B8 35.4(11) . . . . ? B10 B11 B12 B8 -100.6(13) . . . . ? B4 B11 B12 B8 -62.5(14) . . . . ? B3 B11 B12 B8 -0.5(16) . . . . ? C7 B11 B12 B9 99.1(13) . . . . ? B10 B11 B12 B9 -36.8(11) . . . . ? B4 B11 B12 B9 1.3(16) . . . . ? B3 B11 B12 B9 63.2(15) . . . . ? B11 B10 B12 C7 37.7(10) . . . . ? B5 B10 B12 C7 -63.7(14) . . . . ? B9 B10 B12 C7 -101.5(12) . . . . ? B4 B10 B12 C7 0.2(15) . . . . ? B5 B10 B12 B11 -101.4(12) . . . . ? B9 B10 B12 B11 -139.2(12) . . . . ? B4 B10 B12 B11 -37.5(11) . . . . ? B11 B10 B12 B8 101.8(13) . . . . ? B5 B10 B12 B8 0.4(15) . . . . ? B9 B10 B12 B8 -37.4(11) . . . . ? B4 B10 B12 B8 64.3(15) . . . . ? B11 B10 B12 B9 139.2(12) . . . . ? B5 B10 B12 B9 37.8(11) . . . . ? B4 B10 B12 B9 101.7(12) . . . . ? B2 B8 B12 C7 31.6(11) . . . . ? B6 B8 B12 C7 96.3(11) . . . . ? B9 B8 B12 C7 135.3(11) . . . . ? B2 B8 B12 B11 -2.5(16) . . . . ? B6 B8 B12 B11 62.2(15) . . . . ? C7 B8 B12 B11 -34.1(10) . . . . ? B9 B8 B12 B11 101.2(13) . . . . ? B2 B8 B12 B10 -66.2(15) . . . . ? B6 B8 B12 B10 -1.5(15) . . . . ? C7 B8 B12 B10 -97.8(12) . . . . ? B9 B8 B12 B10 37.5(11) . . . . ? B2 B8 B12 B9 -103.7(12) . . . . ? B6 B8 B12 B9 -39.0(11) . . . . ? C7 B8 B12 B9 -135.3(11) . . . . ? B5 B9 B12 C7 59.8(14) . . . . ? B6 B9 B12 C7 -3.1(15) . . . . ? B10 B9 B12 C7 98.0(12) . . . . ? B8 B9 B12 C7 -40.2(10) . . . . ? B5 B9 B12 B11 -1.5(16) . . . . ? B6 B9 B12 B11 -64.4(14) . . . . ? B10 B9 B12 B11 36.7(11) . . . . ? B8 B9 B12 B11 -101.5(13) . . . . ? B5 B9 B12 B10 -38.3(11) . . . . ? B6 B9 B12 B10 -101.2(12) . . . . ? B8 B9 B12 B10 -138.3(12) . . . . ? B5 B9 B12 B8 100.0(12) . . . . ? B6 B9 B12 B8 37.1(10) . . . . ? B10 B9 B12 B8 138.3(12) . . . . ? B6 C1 C11 C12 57.2(18) . . . . ? B5 C1 C11 C12 129.2(13) . . . . ? B3 C1 C11 C12 -85.8(16) . . . . ? B4 C1 C11 C12 -156.5(13) . . . . ? B2 C1 C11 C12 -12.4(19) . . . . ? B6 C1 C11 C16 -122.1(14) . . . . ? B5 C1 C11 C16 -50.0(17) . . . . ? B3 C1 C11 C16 95.0(15) . . . . ? B4 C1 C11 C16 24.3(19) . . . . ? B2 C1 C11 C16 168.3(12) . . . . ? C16 C11 C12 F12 172.6(11) . . . . ? C1 C11 C12 F12 -7(2) . . . . ? C16 C11 C12 C13 -6(2) . . . . ? C1 C11 C12 C13 175.2(13) . . . . ? F12 C12 C13 F13 5.2(19) . . . . ? C11 C12 C13 F13 -176.6(13) . . . . ? F12 C12 C13 C14 -174.7(13) . . . . ? C11 C12 C13 C14 3(2) . . . . ? F13 C13 C14 C15 -179.1(14) . . . . ? C12 C13 C14 C15 1(2) . . . . ? F13 C13 C14 C17 7(2) . . . . ? C12 C13 C14 C17 -173.0(14) . . . . ? C13 C14 C15 C16 -2(2) . . . . ? C17 C14 C15 C16 171.3(14) . . . . ? C13 C14 C15 F15 179.6(12) . . . . ? C17 C14 C15 F15 -7(2) . . . . ? F15 C15 C16 F16 -3.7(19) . . . . ? C14 C15 C16 F16 178.4(13) . . . . ? F15 C15 C16 C11 177.9(12) . . . . ? C14 C15 C16 C11 0(2) . . . . ? C12 C11 C16 F16 -174.5(12) . . . . ? C1 C11 C16 F16 5(2) . . . . ? C12 C11 C16 C15 4(2) . . . . ? C1 C11 C16 C15 -176.8(13) . . . . ? C15 C14 C17 F17 -79(2) . . . . ? C13 C14 C17 F17 95(2) . . . . ? C15 C14 C17 F19 45(2) . . . . ? C13 C14 C17 F19 -141.4(16) . . . . ? C15 C14 C17 F18 160.4(13) . . . . ? C13 C14 C17 F18 -26(2) . . . . ? B11 C7 C71 C76 67.9(16) . . . . ? B2 C7 C71 C76 -83.2(15) . . . . ? B12 C7 C71 C76 140.1(13) . . . . ? B3 C7 C71 C76 -7.8(18) . . . . ? B8 C7 C71 C76 -150.4(12) . . . . ? B11 C7 C71 C72 -108.8(15) . . . . ? B2 C7 C71 C72 100.1(14) . . . . ? B12 C7 C71 C72 -36.6(17) . . . . ? B3 C7 C71 C72 175.5(11) . . . . ? B8 C7 C71 C72 32.9(17) . . . . ? C76 C71 C72 F72 -173.1(11) . . . . ? C7 C71 C72 F72 3.8(19) . . . . ? C76 C71 C72 C73 4.1(19) . . . . ? C7 C71 C72 C73 -179.0(12) . . . . ? F72 C72 C73 F73 -3.1(17) . . . . ? C71 C72 C73 F73 179.5(11) . . . . ? F72 C72 C73 C74 176.0(11) . . . . ? C71 C72 C73 C74 -1(2) . . . . ? F73 C73 C74 C75 175.9(11) . . . . ? C72 C73 C74 C75 -3.2(19) . . . . ? F73 C73 C74 C77 -1.1(19) . . . . ? C72 C73 C74 C77 179.8(13) . . . . ? C73 C74 C75 F75 -178.0(11) . . . . ? C77 C74 C75 F75 -1.1(19) . . . . ? C73 C74 C75 C76 4.8(18) . . . . ? C77 C74 C75 C76 -178.2(12) . . . . ? C72 C71 C76 F76 176.6(12) . . . . ? C7 C71 C76 F76 -0.3(19) . . . . ? C72 C71 C76 C75 -2.3(19) . . . . ? C7 C71 C76 C75 -179.3(12) . . . . ? F75 C75 C76 F76 1.6(17) . . . . ? C74 C75 C76 F76 178.8(11) . . . . ? F75 C75 C76 C71 -179.4(12) . . . . ? C74 C75 C76 C71 -2.1(19) . . . . ? C73 C74 C77 F77 -41.0(19) . . . . ? C75 C74 C77 F77 142.1(14) . . . . ? C73 C74 C77 F78 77.3(17) . . . . ? C75 C74 C77 F78 -99.5(16) . . . . ? C73 C74 C77 F79 -163.9(13) . . . . ? C75 C74 C77 F79 19.3(19) . . . . ? _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 24.77 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 1.149 _refine_diff_density_min -1.070 _refine_diff_density_rms 0.333 # Attachment '- 8.cif' data_x83029 _database_code_depnum_ccdc_archive 'CCDC 805464' #TrackingRef '- 8.cif' _audit_update_record ; 2010-02-01 # Formatted by publCIF ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C16 H10 B10 F14' _chemical_formula_sum 'C16 H10 B10 F14' _chemical_formula_weight 576.34 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 12.259(4) _cell_length_b 7.194(2) _cell_length_c 24.414(8) _cell_angle_alpha 90.00 _cell_angle_beta 91.861(10) _cell_angle_gamma 90.00 _cell_volume 2152.1(12) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 5642 _cell_measurement_theta_min 2.95 _cell_measurement_theta_max 25.19 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.78 _exptl_crystal_size_mid 0.62 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.779 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1128 _exptl_absorpt_coefficient_mu 0.182 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8713 _exptl_absorpt_correction_T_max 0.9928 _exptl_absorpt_process_details 'SADABS (Bruker, 2009)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 28720 _diffrn_reflns_av_R_equivalents 0.0640 _diffrn_reflns_av_sigmaI/netI 0.0489 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 1.88 _diffrn_reflns_theta_max 26.02 _reflns_number_total 4153 _reflns_number_gt 2979 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0682P)^2^+3.3234P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4153 _refine_ls_number_parameters 361 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0880 _refine_ls_R_factor_gt 0.0570 _refine_ls_wR_factor_ref 0.1597 _refine_ls_wR_factor_gt 0.1444 _refine_ls_goodness_of_fit_ref 1.089 _refine_ls_restrained_S_all 1.089 _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 C1A C 0.0700(3) 0.5860(4) 0.54943(13) 0.0177(7) Uani 1 1 d . . . B2A B 0.0848(3) 0.3509(5) 0.53366(16) 0.0210(8) Uani 1 1 d . . . H2A H 0.1410 0.2529 0.5563 0.025 Uiso 1 1 calc R . . B3A B 0.1339(3) 0.5294(5) 0.49008(16) 0.0185(8) Uani 1 1 d . . . H3A H 0.2233 0.5503 0.4841 0.022 Uiso 1 1 calc R . . B4A B 0.0430(3) 0.7212(5) 0.49226(16) 0.0183(8) Uani 1 1 d . . . H4A H 0.0723 0.8676 0.4878 0.022 Uiso 1 1 calc R . . B5A B -0.0637(3) 0.6622(5) 0.53694(17) 0.0216(8) Uani 1 1 d . . . H5A H -0.1057 0.7697 0.5619 0.026 Uiso 1 1 calc R . . B6A B -0.0359(3) 0.4357(5) 0.56374(17) 0.0207(8) Uani 1 1 d . . . H6A H -0.0582 0.3952 0.6062 0.025 Uiso 1 1 calc R . . C11A C 0.1410(3) 0.6743(4) 0.59446(13) 0.0175(7) Uani 1 1 d . . . C12A C 0.2369(3) 0.5943(5) 0.61532(14) 0.0211(7) Uani 1 1 d . . . F12A F 0.27220(16) 0.4300(3) 0.59705(9) 0.0323(5) Uani 1 1 d . . . C13A C 0.3034(3) 0.6773(5) 0.65463(14) 0.0242(8) Uani 1 1 d . . . F13A F 0.39192(17) 0.5844(3) 0.67175(9) 0.0357(6) Uani 1 1 d . . . C14A C 0.2801(3) 0.8525(5) 0.67545(14) 0.0226(7) Uani 1 1 d . . . C15A C 0.1858(3) 0.9337(5) 0.65503(15) 0.0233(8) Uani 1 1 d . . . F15A F 0.15501(17) 1.1005(3) 0.67389(9) 0.0361(6) Uani 1 1 d . . . C16A C 0.1191(3) 0.8497(5) 0.61641(14) 0.0213(7) Uani 1 1 d . . . F16A F 0.03036(15) 0.9466(3) 0.60019(9) 0.0294(5) Uani 1 1 d . . . C17A C 0.3538(3) 0.9484(5) 0.71720(15) 0.0274(8) Uani 1 1 d . . . F17A F 0.3610(2) 1.1298(3) 0.70692(9) 0.0447(6) Uani 1 1 d . . . F18A F 0.4538(2) 0.8851(4) 0.71792(13) 0.0727(10) Uani 1 1 d . . . F19A F 0.3164(2) 0.9331(4) 0.76669(9) 0.0516(7) Uani 1 1 d . . . C1B C 0.4216(3) 0.0327(4) 0.44821(13) 0.0175(7) Uani 1 1 d . . . B2B B 0.4476(3) -0.1923(5) 0.47035(16) 0.0226(9) Uani 1 1 d . . . H2B H 0.4123 -0.3198 0.4503 0.027 Uiso 1 1 calc R . . B3B B 0.3664(3) -0.0375(5) 0.50849(16) 0.0214(8) Uani 1 1 d . . . H3B H 0.2771 -0.0618 0.5136 0.026 Uiso 1 1 calc R . . B4B B 0.4192(3) 0.1895(5) 0.50142(16) 0.0197(8) Uani 1 1 d . . . H4B H 0.3649 0.3146 0.5018 0.024 Uiso 1 1 calc R . . B5B B 0.5336(3) 0.1769(5) 0.45878(16) 0.0209(8) Uani 1 1 d . . . H5B H 0.5556 0.2942 0.4311 0.025 Uiso 1 1 calc R . . B6B B 0.5494(3) -0.0600(5) 0.43867(16) 0.0217(8) Uani 1 1 d . . . H6B H 0.5808 -0.0988 0.3976 0.026 Uiso 1 1 calc R . . C11B C 0.3415(3) 0.0723(4) 0.40063(13) 0.0180(7) Uani 1 1 d . . . C12B C 0.2692(3) -0.0600(4) 0.37897(14) 0.0209(7) Uani 1 1 d . . . F12B F 0.26709(16) -0.2333(3) 0.39921(8) 0.0299(5) Uani 1 1 d . . . C13B C 0.1936(3) -0.0226(4) 0.33769(14) 0.0200(7) Uani 1 1 d . . . F13B F 0.12864(17) -0.1634(3) 0.32097(9) 0.0325(5) Uani 1 1 d . . . C14B C 0.1836(3) 0.1508(5) 0.31393(14) 0.0222(7) Uani 1 1 d . . . C15B C 0.2556(3) 0.2841(5) 0.33509(14) 0.0233(8) Uani 1 1 d . . . F15B F 0.24969(18) 0.4578(3) 0.31507(9) 0.0360(6) Uani 1 1 d . . . C16B C 0.3307(3) 0.2475(4) 0.37611(14) 0.0224(8) Uani 1 1 d . . . F16B F 0.39148(17) 0.3919(3) 0.39290(9) 0.0330(5) Uani 1 1 d . . . C17B C 0.0966(3) 0.2053(5) 0.27255(15) 0.0270(8) Uani 1 1 d . . . F17B F 0.0396(2) 0.0627(3) 0.25326(10) 0.0496(7) Uani 1 1 d . . . F18B F 0.13757(17) 0.2925(3) 0.23010(8) 0.0327(5) Uani 1 1 d . . . F19B F 0.02643(17) 0.3232(3) 0.29516(9) 0.0409(6) 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 C1A 0.0164(16) 0.0117(15) 0.0250(18) 0.0001(13) 0.0028(14) -0.0002(13) B2A 0.0204(19) 0.0132(18) 0.029(2) 0.0027(15) 0.0010(17) 0.0002(15) B3A 0.0129(17) 0.0165(18) 0.026(2) -0.0005(15) 0.0031(15) 0.0024(15) B4A 0.0148(18) 0.0140(18) 0.026(2) 0.0019(15) 0.0006(15) -0.0005(14) B5A 0.0171(18) 0.0155(18) 0.032(2) -0.0014(16) 0.0018(17) -0.0010(15) B6A 0.0162(18) 0.0179(19) 0.028(2) 0.0010(16) 0.0013(16) -0.0061(15) C11A 0.0164(16) 0.0159(16) 0.0202(17) 0.0011(13) 0.0025(13) -0.0019(13) C12A 0.0210(17) 0.0162(16) 0.0263(19) -0.0007(13) 0.0056(15) 0.0010(14) F12A 0.0248(11) 0.0234(11) 0.0481(13) -0.0118(9) -0.0093(10) 0.0097(9) C13A 0.0204(18) 0.0277(19) 0.0244(19) 0.0036(15) -0.0018(15) 0.0017(15) F13A 0.0293(12) 0.0310(12) 0.0457(14) -0.0048(10) -0.0158(10) 0.0067(9) C14A 0.0219(18) 0.0234(18) 0.0229(18) -0.0026(14) 0.0034(14) -0.0064(15) C15A 0.0211(17) 0.0161(17) 0.033(2) -0.0058(14) 0.0060(15) -0.0023(14) F15A 0.0316(12) 0.0239(11) 0.0527(14) -0.0180(10) -0.0011(10) 0.0006(9) C16A 0.0191(17) 0.0190(17) 0.0257(19) 0.0027(14) 0.0010(14) 0.0004(14) F16A 0.0226(10) 0.0165(10) 0.0485(13) -0.0061(9) -0.0062(9) 0.0048(8) C17A 0.027(2) 0.027(2) 0.027(2) -0.0043(15) 0.0009(16) -0.0028(16) F17A 0.0597(16) 0.0313(13) 0.0419(14) 0.0034(10) -0.0166(12) -0.0213(12) F18A 0.0290(13) 0.080(2) 0.108(2) -0.0641(19) -0.0245(15) 0.0137(14) F19A 0.0773(18) 0.0546(16) 0.0227(13) -0.0025(11) 0.0004(12) -0.0291(14) C1B 0.0184(16) 0.0111(15) 0.0231(18) -0.0004(13) 0.0009(14) -0.0010(13) B2B 0.023(2) 0.0139(18) 0.031(2) -0.0007(16) -0.0050(17) 0.0007(15) B3B 0.0130(18) 0.022(2) 0.029(2) 0.0035(16) 0.0043(16) -0.0031(15) B4B 0.0184(19) 0.0127(18) 0.028(2) -0.0013(15) 0.0019(16) 0.0010(15) B5B 0.0148(18) 0.0181(19) 0.030(2) 0.0043(16) 0.0010(16) -0.0026(15) B6B 0.0185(19) 0.023(2) 0.024(2) 0.0003(16) 0.0020(16) 0.0053(16) C11B 0.0148(16) 0.0157(16) 0.0237(18) -0.0004(13) 0.0018(13) 0.0013(13) C12B 0.0211(17) 0.0161(17) 0.0258(19) 0.0044(13) 0.0027(14) -0.0044(14) F12B 0.0308(11) 0.0166(10) 0.0416(13) 0.0104(9) -0.0114(9) -0.0098(9) C13B 0.0176(17) 0.0180(16) 0.0243(18) -0.0007(13) 0.0005(14) -0.0068(14) F13B 0.0323(12) 0.0229(11) 0.0412(13) 0.0069(9) -0.0132(10) -0.0116(9) C14B 0.0177(17) 0.0236(18) 0.0251(19) 0.0026(14) 0.0001(14) 0.0000(14) C15B 0.0236(18) 0.0136(16) 0.033(2) 0.0042(14) -0.0008(15) 0.0025(14) F15B 0.0410(13) 0.0162(10) 0.0497(14) 0.0088(9) -0.0158(10) -0.0023(9) C16B 0.0225(18) 0.0125(16) 0.032(2) -0.0024(14) -0.0016(15) -0.0032(13) F16B 0.0364(12) 0.0115(10) 0.0498(14) 0.0011(9) -0.0166(10) -0.0038(9) C17B 0.0271(19) 0.0247(19) 0.029(2) 0.0049(15) -0.0018(16) -0.0026(16) F17B 0.0516(15) 0.0380(14) 0.0570(16) 0.0153(12) -0.0318(13) -0.0198(12) F18B 0.0350(12) 0.0368(12) 0.0264(12) 0.0110(9) 0.0006(9) -0.0026(10) F19B 0.0273(12) 0.0567(15) 0.0386(13) 0.0101(11) 0.0011(10) 0.0194(11) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1A C11A 1.519(4) . ? C1A B3A 1.719(5) . ? C1A B4A 1.724(5) . ? C1A B6A 1.733(5) . ? C1A B2A 1.745(5) . ? C1A B5A 1.745(5) . ? B2A B5A 1.737(6) 3_566 ? B2A B4A 1.749(5) 3_566 ? B2A B6A 1.780(5) . ? B2A B3A 1.785(5) . ? B2A H2A 1.1200 . ? B3A B5A 1.743(5) 3_566 ? B3A B6A 1.770(5) 3_566 ? B3A B4A 1.776(5) . ? B3A H3A 1.1200 . ? B4A B2A 1.749(5) 3_566 ? B4A B6A 1.773(5) 3_566 ? B4A B5A 1.781(5) . ? B4A H4A 1.1200 . ? B5A B2A 1.737(6) 3_566 ? B5A B3A 1.743(5) 3_566 ? B5A B6A 1.785(5) . ? B5A H5A 1.1200 . ? B6A B3A 1.770(5) 3_566 ? B6A B4A 1.773(5) 3_566 ? B6A H6A 1.1200 . ? C11A C12A 1.390(5) . ? C11A C16A 1.400(5) . ? C12A F12A 1.340(4) . ? C12A C13A 1.376(5) . ? C13A F13A 1.330(4) . ? C13A C14A 1.392(5) . ? C14A C15A 1.374(5) . ? C14A C17A 1.507(5) . ? C15A F15A 1.343(4) . ? C15A C16A 1.368(5) . ? C16A F16A 1.341(4) . ? C17A F18A 1.307(4) . ? C17A F19A 1.310(4) . ? C17A F17A 1.332(4) . ? C1B C11B 1.523(4) . ? C1B B3B 1.715(5) . ? C1B B4B 1.721(5) . ? C1B B6B 1.726(5) . ? C1B B2B 1.733(5) . ? C1B B5B 1.734(5) . ? B2B B5B 1.742(6) 3_656 ? B2B B4B 1.751(5) 3_656 ? B2B B6B 1.768(6) . ? B2B B3B 1.777(6) . ? B2B H2B 1.1200 . ? B3B B5B 1.756(5) 3_656 ? B3B B4B 1.767(5) . ? B3B B6B 1.770(6) 3_656 ? B3B H3B 1.1200 . ? B4B B2B 1.751(5) 3_656 ? B4B B6B 1.766(5) 3_656 ? B4B B5B 1.775(5) . ? B4B H4B 1.1200 . ? B5B B2B 1.742(6) 3_656 ? B5B B3B 1.756(5) 3_656 ? B5B B6B 1.786(5) . ? B5B H5B 1.1200 . ? B6B B4B 1.766(5) 3_656 ? B6B B3B 1.770(6) 3_656 ? B6B H6B 1.1200 . ? C11B C12B 1.394(4) . ? C11B C16B 1.400(5) . ? C12B F12B 1.342(4) . ? C12B C13B 1.374(5) . ? C13B F13B 1.344(4) . ? C13B C14B 1.380(5) . ? C14B C15B 1.391(5) . ? C14B C17B 1.497(5) . ? C15B F15B 1.343(4) . ? C15B C16B 1.364(5) . ? C16B F16B 1.334(4) . ? C17B F17B 1.320(4) . ? C17B F18B 1.324(4) . ? C17B F19B 1.340(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 C11A C1A B3A 116.3(3) . . ? C11A C1A B4A 116.1(3) . . ? B3A C1A B4A 62.1(2) . . ? C11A C1A B6A 122.0(3) . . ? B3A C1A B6A 112.8(3) . . ? B4A C1A B6A 112.9(2) . . ? C11A C1A B2A 120.2(3) . . ? B3A C1A B2A 62.0(2) . . ? B4A C1A B2A 112.7(3) . . ? B6A C1A B2A 61.6(2) . . ? C11A C1A B5A 120.5(3) . . ? B3A C1A B5A 112.2(3) . . ? B4A C1A B5A 61.8(2) . . ? B6A C1A B5A 61.7(2) . . ? B2A C1A B5A 111.7(3) . . ? B5A B2A C1A 105.0(3) 3_566 . ? B5A B2A B4A 61.5(2) 3_566 3_566 ? C1A B2A B4A 105.6(3) . 3_566 ? B5A B2A B6A 109.2(3) 3_566 . ? C1A B2A B6A 58.9(2) . . ? B4A B2A B6A 60.3(2) 3_566 . ? B5A B2A B3A 59.3(2) 3_566 . ? C1A B2A B3A 58.3(2) . . ? B4A B2A B3A 108.3(3) 3_566 . ? B6A B2A B3A 107.5(3) . . ? B5A B2A H2A 121.7 3_566 . ? C1A B2A H2A 124.6 . . ? B4A B2A H2A 121.4 3_566 . ? B6A B2A H2A 121.2 . . ? B3A B2A H2A 122.2 . . ? C1A B3A B5A 105.9(3) . 3_566 ? C1A B3A B6A 106.0(3) . 3_566 ? B5A B3A B6A 61.1(2) 3_566 3_566 ? C1A B3A B4A 59.1(2) . . ? B5A B3A B4A 108.8(3) 3_566 . ? B6A B3A B4A 60.0(2) 3_566 . ? C1A B3A B2A 59.7(2) . . ? B5A B3A B2A 59.0(2) 3_566 . ? B6A B3A B2A 108.1(3) 3_566 . ? B4A B3A B2A 108.5(3) . . ? C1A B3A H3A 123.6 . . ? B5A B3A H3A 121.9 3_566 . ? B6A B3A H3A 121.8 3_566 . ? B4A B3A H3A 121.2 . . ? B2A B3A H3A 121.7 . . ? C1A B4A B2A 105.8(2) . 3_566 ? C1A B4A B6A 105.6(3) . 3_566 ? B2A B4A B6A 60.7(2) 3_566 3_566 ? C1A B4A B3A 58.8(2) . . ? B2A B4A B3A 108.3(3) 3_566 . ? B6A B4A B3A 59.8(2) 3_566 . ? C1A B4A B5A 59.7(2) . . ? B2A B4A B5A 59.0(2) 3_566 . ? B6A B4A B5A 107.6(3) 3_566 . ? B3A B4A B5A 107.9(3) . . ? C1A B4A H4A 123.7 . . ? B2A B4A H4A 122.1 3_566 . ? B6A B4A H4A 122.1 3_566 . ? B3A B4A H4A 121.6 . . ? B5A B4A H4A 121.9 . . ? B2A B5A B3A 61.7(2) 3_566 3_566 ? B2A B5A C1A 105.4(3) 3_566 . ? B3A B5A C1A 105.5(3) 3_566 . ? B2A B5A B4A 59.6(2) 3_566 . ? B3A B5A B4A 108.7(3) 3_566 . ? C1A B5A B4A 58.5(2) . . ? B2A B5A B6A 109.6(3) 3_566 . ? B3A B5A B6A 60.2(2) 3_566 . ? C1A B5A B6A 58.81(19) . . ? B4A B5A B6A 107.9(3) . . ? B2A B5A H5A 121.3 3_566 . ? B3A B5A H5A 121.4 3_566 . ? C1A B5A H5A 124.6 . . ? B4A B5A H5A 121.9 . . ? B6A B5A H5A 121.2 . . ? C1A B6A B3A 104.9(3) . 3_566 ? C1A B6A B4A 105.1(3) . 3_566 ? B3A B6A B4A 60.2(2) 3_566 3_566 ? C1A B6A B2A 59.5(2) . . ? B3A B6A B2A 107.2(3) 3_566 . ? B4A B6A B2A 59.0(2) 3_566 . ? C1A B6A B5A 59.5(2) . . ? B3A B6A B5A 58.7(2) 3_566 . ? B4A B6A B5A 107.1(3) 3_566 . ? B2A B6A B5A 108.2(3) . . ? C1A B6A H6A 123.8 . . ? B3A B6A H6A 122.9 3_566 . ? B4A B6A H6A 122.8 3_566 . ? B2A B6A H6A 121.7 . . ? B5A B6A H6A 121.8 . . ? C12A C11A C16A 113.8(3) . . ? C12A C11A C1A 123.3(3) . . ? C16A C11A C1A 122.8(3) . . ? F12A C12A C13A 115.1(3) . . ? F12A C12A C11A 121.5(3) . . ? C13A C12A C11A 123.4(3) . . ? F13A C13A C12A 117.4(3) . . ? F13A C13A C14A 121.0(3) . . ? C12A C13A C14A 121.6(3) . . ? C15A C14A C13A 115.7(3) . . ? C15A C14A C17A 122.0(3) . . ? C13A C14A C17A 122.4(3) . . ? F15A C15A C16A 117.5(3) . . ? F15A C15A C14A 119.9(3) . . ? C16A C15A C14A 122.6(3) . . ? F16A C16A C15A 115.8(3) . . ? F16A C16A C11A 121.3(3) . . ? C15A C16A C11A 123.0(3) . . ? F18A C17A F19A 108.3(3) . . ? F18A C17A F17A 106.0(3) . . ? F19A C17A F17A 106.4(3) . . ? F18A C17A C14A 113.0(3) . . ? F19A C17A C14A 111.5(3) . . ? F17A C17A C14A 111.3(3) . . ? C11B C1B B3B 116.6(3) . . ? C11B C1B B4B 115.3(3) . . ? B3B C1B B4B 61.9(2) . . ? C11B C1B B6B 122.3(3) . . ? B3B C1B B6B 112.8(3) . . ? B4B C1B B6B 113.1(3) . . ? C11B C1B B2B 121.4(3) . . ? B3B C1B B2B 62.1(2) . . ? B4B C1B B2B 112.6(3) . . ? B6B C1B B2B 61.5(2) . . ? C11B C1B B5B 119.3(3) . . ? B3B C1B B5B 112.4(3) . . ? B4B C1B B5B 61.8(2) . . ? B6B C1B B5B 62.1(2) . . ? B2B C1B B5B 112.1(2) . . ? C1B B2B B5B 105.5(3) . 3_656 ? C1B B2B B4B 105.8(3) . 3_656 ? B5B B2B B4B 61.1(2) 3_656 3_656 ? C1B B2B B6B 59.1(2) . . ? B5B B2B B6B 109.1(3) 3_656 . ? B4B B2B B6B 60.2(2) 3_656 . ? C1B B2B B3B 58.5(2) . . ? B5B B2B B3B 59.9(2) 3_656 . ? B4B B2B B3B 108.5(3) 3_656 . ? B6B B2B B3B 107.9(3) . . ? C1B B2B H2B 124.3 . . ? B5B B2B H2B 121.6 3_656 . ? B4B B2B H2B 121.6 3_656 . ? B6B B2B H2B 121.2 . . ? B3B B2B H2B 121.8 . . ? C1B B3B B5B 105.6(3) . 3_656 ? C1B B3B B4B 59.2(2) . . ? B5B B3B B4B 108.6(3) 3_656 . ? C1B B3B B6B 105.8(3) . 3_656 ? B5B B3B B6B 60.8(2) 3_656 3_656 ? B4B B3B B6B 59.9(2) . 3_656 ? C1B B3B B2B 59.5(2) . . ? B5B B3B B2B 59.1(2) 3_656 . ? B4B B3B B2B 108.3(3) . . ? B6B B3B B2B 107.9(3) 3_656 . ? C1B B3B H3B 123.7 . . ? B5B B3B H3B 122.1 3_656 . ? B4B B3B H3B 121.2 . . ? B6B B3B H3B 122.0 3_656 . ? B2B B3B H3B 121.8 . . ? C1B B4B B2B 105.5(3) . 3_656 ? C1B B4B B6B 105.7(3) . 3_656 ? B2B B4B B6B 60.4(2) 3_656 3_656 ? C1B B4B B3B 58.9(2) . . ? B2B B4B B3B 108.2(3) 3_656 . ? B6B B4B B3B 60.1(2) 3_656 . ? C1B B4B B5B 59.4(2) . . ? B2B B4B B5B 59.2(2) 3_656 . ? B6B B4B B5B 107.7(3) 3_656 . ? B3B B4B B5B 108.0(3) . . ? C1B B4B H4B 123.9 . . ? B2B B4B H4B 122.3 3_656 . ? B6B B4B H4B 122.1 3_656 . ? B3B B4B H4B 121.4 . . ? B5B B4B H4B 121.8 . . ? C1B B5B B2B 105.4(3) . 3_656 ? C1B B5B B3B 105.3(3) . 3_656 ? B2B B5B B3B 61.1(2) 3_656 3_656 ? C1B B5B B4B 58.7(2) . . ? B2B B5B B4B 59.7(2) 3_656 . ? B3B B5B B4B 108.4(3) 3_656 . ? C1B B5B B6B 58.7(2) . . ? B2B B5B B6B 108.8(3) 3_656 . ? B3B B5B B6B 60.0(2) 3_656 . ? B4B B5B B6B 107.8(3) . . ? C1B B5B H5B 124.5 . . ? B2B B5B H5B 121.7 3_656 . ? B3B B5B H5B 121.8 3_656 . ? B4B B5B H5B 121.7 . . ? B6B B5B H5B 121.5 . . ? C1B B6B B4B 105.4(3) . 3_656 ? C1B B6B B2B 59.4(2) . . ? B4B B6B B2B 59.4(2) 3_656 . ? C1B B6B B3B 105.0(3) . 3_656 ? B4B B6B B3B 60.0(2) 3_656 3_656 ? B2B B6B B3B 107.3(3) . 3_656 ? C1B B6B B5B 59.1(2) . . ? B4B B6B B5B 107.4(3) 3_656 . ? B2B B6B B5B 108.0(3) . . ? B3B B6B B5B 59.2(2) 3_656 . ? C1B B6B H6B 123.8 . . ? B4B B6B H6B 122.5 3_656 . ? B2B B6B H6B 121.7 . . ? B3B B6B H6B 122.8 3_656 . ? B5B B6B H6B 121.8 . . ? C12B C11B C16B 113.7(3) . . ? C12B C11B C1B 123.2(3) . . ? C16B C11B C1B 123.0(3) . . ? F12B C12B C13B 115.6(3) . . ? F12B C12B C11B 121.0(3) . . ? C13B C12B C11B 123.4(3) . . ? F13B C13B C12B 117.0(3) . . ? F13B C13B C14B 120.7(3) . . ? C12B C13B C14B 122.3(3) . . ? C13B C14B C15B 114.9(3) . . ? C13B C14B C17B 124.9(3) . . ? C15B C14B C17B 119.9(3) . . ? F15B C15B C16B 118.3(3) . . ? F15B C15B C14B 118.7(3) . . ? C16B C15B C14B 123.0(3) . . ? F16B C16B C15B 115.6(3) . . ? F16B C16B C11B 121.7(3) . . ? C15B C16B C11B 122.7(3) . . ? F17B C17B F18B 107.4(3) . . ? F17B C17B F19B 107.4(3) . . ? F18B C17B F19B 106.7(3) . . ? F17B C17B C14B 113.3(3) . . ? F18B C17B C14B 111.9(3) . . ? F19B C17B C14B 109.9(3) . . ? 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 C11A C1A B2A B5A -143.8(3) . . . 3_566 ? B3A C1A B2A B5A -38.1(2) . . . 3_566 ? B4A C1A B2A B5A -1.0(3) . . . 3_566 ? B6A C1A B2A B5A 103.7(3) . . . 3_566 ? B5A C1A B2A B5A 66.3(3) . . . 3_566 ? C11A C1A B2A B4A 152.2(3) . . . 3_566 ? B3A C1A B2A B4A -102.1(3) . . . 3_566 ? B4A C1A B2A B4A -65.0(3) . . . 3_566 ? B6A C1A B2A B4A 39.7(2) . . . 3_566 ? B5A C1A B2A B4A 2.4(3) . . . 3_566 ? C11A C1A B2A B6A 112.5(3) . . . . ? B3A C1A B2A B6A -141.8(3) . . . . ? B4A C1A B2A B6A -104.7(3) . . . . ? B5A C1A B2A B6A -37.3(3) . . . . ? C11A C1A B2A B3A -105.7(3) . . . . ? B4A C1A B2A B3A 37.1(2) . . . . ? B6A C1A B2A B3A 141.8(3) . . . . ? B5A C1A B2A B3A 104.5(3) . . . . ? C11A C1A B3A B5A 150.1(3) . . . 3_566 ? B4A C1A B3A B5A -102.8(3) . . . 3_566 ? B6A C1A B3A B5A 2.1(3) . . . 3_566 ? B2A C1A B3A B5A 38.2(2) . . . 3_566 ? B5A C1A B3A B5A -65.4(3) . . . 3_566 ? C11A C1A B3A B6A -146.1(3) . . . 3_566 ? B4A C1A B3A B6A -39.0(2) . . . 3_566 ? B6A C1A B3A B6A 65.8(3) . . . 3_566 ? B2A C1A B3A B6A 101.9(3) . . . 3_566 ? B5A C1A B3A B6A -1.6(3) . . . 3_566 ? C11A C1A B3A B4A -107.1(3) . . . . ? B6A C1A B3A B4A 104.8(3) . . . . ? B2A C1A B3A B4A 140.9(3) . . . . ? B5A C1A B3A B4A 37.4(2) . . . . ? C11A C1A B3A B2A 111.9(3) . . . . ? B4A C1A B3A B2A -140.9(3) . . . . ? B6A C1A B3A B2A -36.1(2) . . . . ? B5A C1A B3A B2A -103.6(3) . . . . ? B5A B2A B3A C1A 136.1(3) 3_566 . . . ? B4A B2A B3A C1A 97.4(3) 3_566 . . . ? B6A B2A B3A C1A 33.7(2) . . . . ? C1A B2A B3A B5A -136.1(3) . . . 3_566 ? B4A B2A B3A B5A -38.7(3) 3_566 . . 3_566 ? B6A B2A B3A B5A -102.4(3) . . . 3_566 ? B5A B2A B3A B6A 37.8(3) 3_566 . . 3_566 ? C1A B2A B3A B6A -98.3(3) . . . 3_566 ? B4A B2A B3A B6A -0.9(3) 3_566 . . 3_566 ? B6A B2A B3A B6A -64.6(3) . . . 3_566 ? B5A B2A B3A B4A 101.3(3) 3_566 . . . ? C1A B2A B3A B4A -34.8(2) . . . . ? B4A B2A B3A B4A 62.6(4) 3_566 . . . ? B6A B2A B3A B4A -1.1(3) . . . . ? C11A C1A B4A B2A -150.5(3) . . . 3_566 ? B3A C1A B4A B2A 102.2(3) . . . 3_566 ? B6A C1A B4A B2A -2.4(3) . . . 3_566 ? B2A C1A B4A B2A 65.1(3) . . . 3_566 ? B5A C1A B4A B2A -38.2(2) . . . 3_566 ? C11A C1A B4A B6A 146.2(3) . . . 3_566 ? B3A C1A B4A B6A 38.8(2) . . . 3_566 ? B6A C1A B4A B6A -65.7(3) . . . 3_566 ? B2A C1A B4A B6A 1.7(3) . . . 3_566 ? B5A C1A B4A B6A -101.6(3) . . . 3_566 ? C11A C1A B4A B3A 107.3(3) . . . . ? B6A C1A B4A B3A -104.6(3) . . . . ? B2A C1A B4A B3A -37.1(2) . . . . ? B5A C1A B4A B3A -140.4(3) . . . . ? C11A C1A B4A B5A -112.3(3) . . . . ? B3A C1A B4A B5A 140.4(3) . . . . ? B6A C1A B4A B5A 35.8(3) . . . . ? B2A C1A B4A B5A 103.3(3) . . . . ? B5A B3A B4A C1A 97.6(3) 3_566 . . . ? B6A B3A B4A C1A 135.7(3) 3_566 . . . ? B2A B3A B4A C1A 35.0(2) . . . . ? C1A B3A B4A B2A -97.7(3) . . . 3_566 ? B5A B3A B4A B2A -0.1(4) 3_566 . . 3_566 ? B6A B3A B4A B2A 38.0(3) 3_566 . . 3_566 ? B2A B3A B4A B2A -62.7(4) . . . 3_566 ? C1A B3A B4A B6A -135.7(3) . . . 3_566 ? B5A B3A B4A B6A -38.1(3) 3_566 . . 3_566 ? B2A B3A B4A B6A -100.7(3) . . . 3_566 ? C1A B3A B4A B5A -35.3(2) . . . . ? B5A B3A B4A B5A 62.3(4) 3_566 . . . ? B6A B3A B4A B5A 100.3(3) 3_566 . . . ? B2A B3A B4A B5A -0.3(3) . . . . ? C11A C1A B5A B2A 143.7(3) . . . 3_566 ? B3A C1A B5A B2A 0.9(3) . . . 3_566 ? B4A C1A B5A B2A 38.4(2) . . . 3_566 ? B6A C1A B5A B2A -103.9(3) . . . 3_566 ? B2A C1A B5A B2A -66.6(3) . . . 3_566 ? C11A C1A B5A B3A -152.0(3) . . . 3_566 ? B3A C1A B5A B3A 65.2(3) . . . 3_566 ? B4A C1A B5A B3A 102.7(3) . . . 3_566 ? B6A C1A B5A B3A -39.6(3) . . . 3_566 ? B2A C1A B5A B3A -2.3(4) . . . 3_566 ? C11A C1A B5A B4A 105.3(3) . . . . ? B3A C1A B5A B4A -37.5(2) . . . . ? B6A C1A B5A B4A -142.3(3) . . . . ? B2A C1A B5A B4A -105.0(3) . . . . ? C11A C1A B5A B6A -112.4(3) . . . . ? B3A C1A B5A B6A 104.8(3) . . . . ? B4A C1A B5A B6A 142.3(3) . . . . ? B2A C1A B5A B6A 37.3(3) . . . . ? C1A B4A B5A B2A -136.0(3) . . . 3_566 ? B6A B4A B5A B2A -37.9(2) 3_566 . . 3_566 ? B3A B4A B5A B2A -101.0(3) . . . 3_566 ? C1A B4A B5A B3A -97.1(3) . . . 3_566 ? B2A B4A B5A B3A 38.9(2) 3_566 . . 3_566 ? B6A B4A B5A B3A 1.0(3) 3_566 . . 3_566 ? B3A B4A B5A B3A -62.2(4) . . . 3_566 ? B2A B4A B5A C1A 136.0(3) 3_566 . . . ? B6A B4A B5A C1A 98.1(3) 3_566 . . . ? B3A B4A B5A C1A 35.0(2) . . . . ? C1A B4A B5A B6A -33.4(2) . . . . ? B2A B4A B5A B6A 102.6(3) 3_566 . . . ? B6A B4A B5A B6A 64.7(3) 3_566 . . . ? B3A B4A B5A B6A 1.6(3) . . . . ? C11A C1A B6A B3A 148.9(3) . . . 3_566 ? B3A C1A B6A B3A -65.2(3) . . . 3_566 ? B4A C1A B6A B3A 2.9(3) . . . 3_566 ? B2A C1A B6A B3A -101.5(3) . . . 3_566 ? B5A C1A B6A B3A 38.7(2) . . . 3_566 ? C11A C1A B6A B4A -148.6(3) . . . 3_566 ? B3A C1A B6A B4A -2.6(3) . . . 3_566 ? B4A C1A B6A B4A 65.4(3) . . . 3_566 ? B2A C1A B6A B4A -39.0(2) . . . 3_566 ? B5A C1A B6A B4A 101.3(3) . . . 3_566 ? C11A C1A B6A B2A -109.7(3) . . . . ? B3A C1A B6A B2A 36.3(3) . . . . ? B4A C1A B6A B2A 104.4(3) . . . . ? B5A C1A B6A B2A 140.2(3) . . . . ? C11A C1A B6A B5A 110.1(3) . . . . ? B3A C1A B6A B5A -103.9(3) . . . . ? B4A C1A B6A B5A -35.8(3) . . . . ? B2A C1A B6A B5A -140.2(3) . . . . ? B5A B2A B6A C1A -96.3(3) 3_566 . . . ? B4A B2A B6A C1A -134.9(3) 3_566 . . . ? B3A B2A B6A C1A -33.4(2) . . . . ? B5A B2A B6A B3A 1.2(3) 3_566 . . 3_566 ? C1A B2A B6A B3A 97.5(3) . . . 3_566 ? B4A B2A B6A B3A -37.4(2) 3_566 . . 3_566 ? B3A B2A B6A B3A 64.0(3) . . . 3_566 ? B5A B2A B6A B4A 38.6(2) 3_566 . . 3_566 ? C1A B2A B6A B4A 134.9(3) . . . 3_566 ? B3A B2A B6A B4A 101.4(3) . . . 3_566 ? B5A B2A B6A B5A -60.8(3) 3_566 . . . ? C1A B2A B6A B5A 35.5(2) . . . . ? B4A B2A B6A B5A -99.4(3) 3_566 . . . ? B3A B2A B6A B5A 2.0(3) . . . . ? B2A B5A B6A C1A 96.5(3) 3_566 . . . ? B3A B5A B6A C1A 135.0(3) 3_566 . . . ? B4A B5A B6A C1A 33.3(2) . . . . ? B2A B5A B6A B3A -38.4(3) 3_566 . . 3_566 ? C1A B5A B6A B3A -135.0(3) . . . 3_566 ? B4A B5A B6A B3A -101.7(3) . . . 3_566 ? B2A B5A B6A B4A -1.2(3) 3_566 . . 3_566 ? B3A B5A B6A B4A 37.3(2) 3_566 . . 3_566 ? C1A B5A B6A B4A -97.7(3) . . . 3_566 ? B4A B5A B6A B4A -64.4(3) . . . 3_566 ? B2A B5A B6A B2A 61.0(3) 3_566 . . . ? B3A B5A B6A B2A 99.5(3) 3_566 . . . ? C1A B5A B6A B2A -35.5(2) . . . . ? B4A B5A B6A B2A -2.2(3) . . . . ? B3A C1A C11A C12A -54.4(4) . . . . ? B4A C1A C11A C12A -124.6(3) . . . . ? B6A C1A C11A C12A 90.4(4) . . . . ? B2A C1A C11A C12A 17.0(5) . . . . ? B5A C1A C11A C12A 164.2(3) . . . . ? B3A C1A C11A C16A 121.6(3) . . . . ? B4A C1A C11A C16A 51.4(4) . . . . ? B6A C1A C11A C16A -93.6(4) . . . . ? B2A C1A C11A C16A -167.0(3) . . . . ? B5A C1A C11A C16A -19.8(5) . . . . ? C16A C11A C12A F12A -177.2(3) . . . . ? C1A C11A C12A F12A -0.9(5) . . . . ? C16A C11A C12A C13A 1.1(5) . . . . ? C1A C11A C12A C13A 177.5(3) . . . . ? F12A C12A C13A F13A -2.6(5) . . . . ? C11A C12A C13A F13A 178.9(3) . . . . ? F12A C12A C13A C14A 176.7(3) . . . . ? C11A C12A C13A C14A -1.7(5) . . . . ? F13A C13A C14A C15A -179.3(3) . . . . ? C12A C13A C14A C15A 1.3(5) . . . . ? F13A C13A C14A C17A 1.3(5) . . . . ? C12A C13A C14A C17A -178.0(3) . . . . ? C13A C14A C15A F15A 178.1(3) . . . . ? C17A C14A C15A F15A -2.6(5) . . . . ? C13A C14A C15A C16A -0.5(5) . . . . ? C17A C14A C15A C16A 178.8(3) . . . . ? F15A C15A C16A F16A 1.8(5) . . . . ? C14A C15A C16A F16A -179.6(3) . . . . ? F15A C15A C16A C11A -178.6(3) . . . . ? C14A C15A C16A C11A 0.1(5) . . . . ? C12A C11A C16A F16A 179.3(3) . . . . ? C1A C11A C16A F16A 3.0(5) . . . . ? C12A C11A C16A C15A -0.3(5) . . . . ? C1A C11A C16A C15A -176.7(3) . . . . ? C15A C14A C17A F18A -157.9(4) . . . . ? C13A C14A C17A F18A 21.5(5) . . . . ? C15A C14A C17A F19A 79.9(4) . . . . ? C13A C14A C17A F19A -100.8(4) . . . . ? C15A C14A C17A F17A -38.7(5) . . . . ? C13A C14A C17A F17A 140.6(3) . . . . ? C11B C1B B2B B5B -144.3(3) . . . 3_656 ? B3B C1B B2B B5B -38.6(2) . . . 3_656 ? B4B C1B B2B B5B -1.6(3) . . . 3_656 ? B6B C1B B2B B5B 103.3(3) . . . 3_656 ? B5B C1B B2B B5B 65.9(4) . . . 3_656 ? C11B C1B B2B B4B 152.0(3) . . . 3_656 ? B3B C1B B2B B4B -102.3(3) . . . 3_656 ? B4B C1B B2B B4B -65.3(4) . . . 3_656 ? B6B C1B B2B B4B 39.6(3) . . . 3_656 ? B5B C1B B2B B4B 2.2(4) . . . 3_656 ? C11B C1B B2B B6B 112.4(3) . . . . ? B3B C1B B2B B6B -141.9(3) . . . . ? B4B C1B B2B B6B -104.9(3) . . . . ? B5B C1B B2B B6B -37.4(3) . . . . ? C11B C1B B2B B3B -105.7(3) . . . . ? B4B C1B B2B B3B 37.0(3) . . . . ? B6B C1B B2B B3B 141.9(3) . . . . ? B5B C1B B2B B3B 104.5(3) . . . . ? C11B C1B B3B B5B 151.4(3) . . . 3_656 ? B4B C1B B3B B5B -102.7(3) . . . 3_656 ? B6B C1B B3B B5B 2.3(3) . . . 3_656 ? B2B C1B B3B B5B 38.3(2) . . . 3_656 ? B5B C1B B3B B5B -65.7(3) . . . 3_656 ? C11B C1B B3B B4B -105.9(3) . . . . ? B6B C1B B3B B4B 104.9(3) . . . . ? B2B C1B B3B B4B 140.9(3) . . . . ? B5B C1B B3B B4B 37.0(2) . . . . ? C11B C1B B3B B6B -145.1(3) . . . 3_656 ? B4B C1B B3B B6B -39.2(2) . . . 3_656 ? B6B C1B B3B B6B 65.7(4) . . . 3_656 ? B2B C1B B3B B6B 101.7(3) . . . 3_656 ? B5B C1B B3B B6B -2.2(3) . . . 3_656 ? C11B C1B B3B B2B 113.2(3) . . . . ? B4B C1B B3B B2B -140.9(3) . . . . ? B6B C1B B3B B2B -36.0(3) . . . . ? B5B C1B B3B B2B -104.0(3) . . . . ? B5B B2B B3B C1B 135.9(3) 3_656 . . . ? B4B B2B B3B C1B 97.5(3) 3_656 . . . ? B6B B2B B3B C1B 33.8(2) . . . . ? C1B B2B B3B B5B -135.9(3) . . . 3_656 ? B4B B2B B3B B5B -38.4(2) 3_656 . . 3_656 ? B6B B2B B3B B5B -102.2(3) . . . 3_656 ? C1B B2B B3B B4B -34.8(2) . . . . ? B5B B2B B3B B4B 101.2(3) 3_656 . . . ? B4B B2B B3B B4B 62.8(4) 3_656 . . . ? B6B B2B B3B B4B -1.0(4) . . . . ? C1B B2B B3B B6B -98.1(3) . . . 3_656 ? B5B B2B B3B B6B 37.8(3) 3_656 . . 3_656 ? B4B B2B B3B B6B -0.6(4) 3_656 . . 3_656 ? B6B B2B B3B B6B -64.4(4) . . . 3_656 ? C11B C1B B4B B2B -149.8(3) . . . 3_656 ? B3B C1B B4B B2B 102.2(3) . . . 3_656 ? B6B C1B B4B B2B -2.2(4) . . . 3_656 ? B2B C1B B4B B2B 65.1(4) . . . 3_656 ? B5B C1B B4B B2B -38.7(2) . . . 3_656 ? C11B C1B B4B B6B 147.3(3) . . . 3_656 ? B3B C1B B4B B6B 39.3(2) . . . 3_656 ? B6B C1B B4B B6B -65.2(4) . . . 3_656 ? B2B C1B B4B B6B 2.2(3) . . . 3_656 ? B5B C1B B4B B6B -101.6(3) . . . 3_656 ? C11B C1B B4B B3B 108.0(3) . . . . ? B6B C1B B4B B3B -104.5(3) . . . . ? B2B C1B B4B B3B -37.1(3) . . . . ? B5B C1B B4B B3B -140.9(3) . . . . ? C11B C1B B4B B5B -111.1(3) . . . . ? B3B C1B B4B B5B 140.9(3) . . . . ? B6B C1B B4B B5B 36.4(3) . . . . ? B2B C1B B4B B5B 103.8(3) . . . . ? B5B B3B B4B C1B 97.5(3) 3_656 . . . ? B6B B3B B4B C1B 135.3(3) 3_656 . . . ? B2B B3B B4B C1B 34.9(2) . . . . ? C1B B3B B4B B2B -97.4(3) . . . 3_656 ? B5B B3B B4B B2B 0.1(4) 3_656 . . 3_656 ? B6B B3B B4B B2B 37.9(3) 3_656 . . 3_656 ? B2B B3B B4B B2B -62.6(4) . . . 3_656 ? C1B B3B B4B B6B -135.3(3) . . . 3_656 ? B5B B3B B4B B6B -37.8(3) 3_656 . . 3_656 ? B2B B3B B4B B6B -100.5(3) . . . 3_656 ? C1B B3B B4B B5B -34.8(2) . . . . ? B5B B3B B4B B5B 62.7(4) 3_656 . . . ? B6B B3B B4B B5B 100.5(3) 3_656 . . . ? B2B B3B B4B B5B 0.0(4) . . . . ? C11B C1B B5B B2B 143.7(3) . . . 3_656 ? B3B C1B B5B B2B 1.9(3) . . . 3_656 ? B4B C1B B5B B2B 38.9(2) . . . 3_656 ? B6B C1B B5B B2B -102.9(3) . . . 3_656 ? B2B C1B B5B B2B -65.8(4) . . . 3_656 ? C11B C1B B5B B3B -152.7(3) . . . 3_656 ? B3B C1B B5B B3B 65.5(3) . . . 3_656 ? B4B C1B B5B B3B 102.5(3) . . . 3_656 ? B6B C1B B5B B3B -39.3(3) . . . 3_656 ? B2B C1B B5B B3B -2.2(4) . . . 3_656 ? C11B C1B B5B B4B 104.8(3) . . . . ? B3B C1B B5B B4B -37.0(3) . . . . ? B6B C1B B5B B4B -141.8(3) . . . . ? B2B C1B B5B B4B -104.7(3) . . . . ? C11B C1B B5B B6B -113.4(3) . . . . ? B3B C1B B5B B6B 104.8(3) . . . . ? B4B C1B B5B B6B 141.8(3) . . . . ? B2B C1B B5B B6B 37.2(3) . . . . ? B2B B4B B5B C1B 135.5(3) 3_656 . . . ? B6B B4B B5B C1B 98.1(3) 3_656 . . . ? B3B B4B B5B C1B 34.6(2) . . . . ? C1B B4B B5B B2B -135.5(3) . . . 3_656 ? B6B B4B B5B B2B -37.3(3) 3_656 . . 3_656 ? B3B B4B B5B B2B -100.9(3) . . . 3_656 ? C1B B4B B5B B3B -97.1(3) . . . 3_656 ? B2B B4B B5B B3B 38.4(2) 3_656 . . 3_656 ? B6B B4B B5B B3B 1.0(3) 3_656 . . 3_656 ? B3B B4B B5B B3B -62.5(4) . . . 3_656 ? C1B B4B B5B B6B -33.7(2) . . . . ? B2B B4B B5B B6B 101.8(3) 3_656 . . . ? B6B B4B B5B B6B 64.5(4) 3_656 . . . ? B3B B4B B5B B6B 0.9(4) . . . . ? C11B C1B B6B B4B -150.1(3) . . . 3_656 ? B3B C1B B6B B4B -2.9(4) . . . 3_656 ? B4B C1B B6B B4B 65.0(3) . . . 3_656 ? B2B C1B B6B B4B -39.1(2) . . . 3_656 ? B5B C1B B6B B4B 101.3(3) . . . 3_656 ? C11B C1B B6B B2B -110.9(3) . . . . ? B3B C1B B6B B2B 36.2(3) . . . . ? B4B C1B B6B B2B 104.1(3) . . . . ? B5B C1B B6B B2B 140.4(3) . . . . ? C11B C1B B6B B3B 147.6(3) . . . 3_656 ? B3B C1B B6B B3B -65.3(3) . . . 3_656 ? B4B C1B B6B B3B 2.6(3) . . . 3_656 ? B2B C1B B6B B3B -101.5(3) . . . 3_656 ? B5B C1B B6B B3B 38.9(2) . . . 3_656 ? C11B C1B B6B B5B 108.7(3) . . . . ? B3B C1B B6B B5B -104.2(3) . . . . ? B4B C1B B6B B5B -36.3(3) . . . . ? B2B C1B B6B B5B -140.4(3) . . . . ? B5B B2B B6B C1B -97.0(3) 3_656 . . . ? B4B B2B B6B C1B -135.0(3) 3_656 . . . ? B3B B2B B6B C1B -33.5(2) . . . . ? C1B B2B B6B B4B 135.0(3) . . . 3_656 ? B5B B2B B6B B4B 38.0(3) 3_656 . . 3_656 ? B3B B2B B6B B4B 101.5(3) . . . 3_656 ? C1B B2B B6B B3B 97.5(3) . . . 3_656 ? B5B B2B B6B B3B 0.5(4) 3_656 . . 3_656 ? B4B B2B B6B B3B -37.5(2) 3_656 . . 3_656 ? B3B B2B B6B B3B 64.0(3) . . . 3_656 ? C1B B2B B6B B5B 35.1(2) . . . . ? B5B B2B B6B B5B -61.9(4) 3_656 . . . ? B4B B2B B6B B5B -99.9(3) 3_656 . . . ? B3B B2B B6B B5B 1.6(4) . . . . ? B2B B5B B6B C1B 96.9(3) 3_656 . . . ? B3B B5B B6B C1B 135.1(3) 3_656 . . . ? B4B B5B B6B C1B 33.7(2) . . . . ? C1B B5B B6B B4B -97.9(3) . . . 3_656 ? B2B B5B B6B B4B -1.0(4) 3_656 . . 3_656 ? B3B B5B B6B B4B 37.1(2) 3_656 . . 3_656 ? B4B B5B B6B B4B -64.2(3) . . . 3_656 ? C1B B5B B6B B2B -35.2(2) . . . . ? B2B B5B B6B B2B 61.7(4) 3_656 . . . ? B3B B5B B6B B2B 99.8(3) 3_656 . . . ? B4B B5B B6B B2B -1.6(4) . . . . ? C1B B5B B6B B3B -135.1(3) . . . 3_656 ? B2B B5B B6B B3B -38.1(3) 3_656 . . 3_656 ? B4B B5B B6B B3B -101.4(3) . . . 3_656 ? B3B C1B C11B C12B -59.1(4) . . . . ? B4B C1B C11B C12B -128.8(3) . . . . ? B6B C1B C11B C12B 86.9(4) . . . . ? B2B C1B C11B C12B 12.9(5) . . . . ? B5B C1B C11B C12B 160.7(3) . . . . ? B3B C1B C11B C16B 118.1(3) . . . . ? B4B C1B C11B C16B 48.4(4) . . . . ? B6B C1B C11B C16B -95.9(4) . . . . ? B2B C1B C11B C16B -169.8(3) . . . . ? B5B C1B C11B C16B -22.1(5) . . . . ? C16B C11B C12B F12B -178.0(3) . . . . ? C1B C11B C12B F12B -0.5(5) . . . . ? C16B C11B C12B C13B -0.5(5) . . . . ? C1B C11B C12B C13B 177.0(3) . . . . ? F12B C12B C13B F13B -2.0(5) . . . . ? C11B C12B C13B F13B -179.7(3) . . . . ? F12B C12B C13B C14B 178.0(3) . . . . ? C11B C12B C13B C14B 0.4(5) . . . . ? F13B C13B C14B C15B 179.9(3) . . . . ? C12B C13B C14B C15B -0.2(5) . . . . ? F13B C13B C14B C17B 6.0(5) . . . . ? C12B C13B C14B C17B -174.1(3) . . . . ? C13B C14B C15B F15B -178.5(3) . . . . ? C17B C14B C15B F15B -4.3(5) . . . . ? C13B C14B C15B C16B 0.2(5) . . . . ? C17B C14B C15B C16B 174.4(3) . . . . ? F15B C15B C16B F16B 0.6(5) . . . . ? C14B C15B C16B F16B -178.1(3) . . . . ? F15B C15B C16B C11B 178.4(3) . . . . ? C14B C15B C16B C11B -0.3(6) . . . . ? C12B C11B C16B F16B 178.1(3) . . . . ? C1B C11B C16B F16B 0.6(5) . . . . ? C12B C11B C16B C15B 0.4(5) . . . . ? C1B C11B C16B C15B -177.1(3) . . . . ? C13B C14B C17B F17B -10.9(5) . . . . ? C15B C14B C17B F17B 175.4(3) . . . . ? C13B C14B C17B F18B -132.4(4) . . . . ? C15B C14B C17B F18B 53.9(4) . . . . ? C13B C14B C17B F19B 109.2(4) . . . . ? C15B C14B C17B F19B -64.4(4) . . . . ? _diffrn_measured_fraction_theta_max 0.979 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.349 _refine_diff_density_min -0.308 _refine_diff_density_rms 0.072