# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Christopher A. Reed' _publ_contact_author_address ; Department of Chemistry University of California Riverside Riverside California 92521-0403 UNITED STATES OF AMERICA ; _publ_contact_author_email CHRIS.REED@UCR.EDU _publ_section_title ; Isolating Fluorinated Carbocations ; loop_ _publ_author_name C.Reed C.Douvris E.S.Stoyanov F.S.Tham data_chr103006 _database_code_depnum_ccdc_archive 'CCDC 629487' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C9 H8 B11 F2 I11' _chemical_formula_weight 1668.96 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 10.1562(5) _cell_length_b 21.8969(13) _cell_length_c 15.0635(9) _cell_angle_alpha 90.00 _cell_angle_beta 107.051(2) _cell_angle_gamma 90.00 _cell_volume 3202.7(3) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9169 _cell_measurement_theta_min 2.80 _cell_measurement_theta_max 47.88 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.39 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 3.461 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2872 _exptl_absorpt_coefficient_mu 10.655 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.1034 _exptl_absorpt_correction_T_max 0.5673 _exptl_absorpt_process_details 'Bruker SADABS' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 41110 _diffrn_reflns_av_R_equivalents 0.0304 _diffrn_reflns_av_sigmaI/netI 0.0369 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -36 _diffrn_reflns_limit_k_max 35 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.69 _diffrn_reflns_theta_max 36.32 _reflns_number_total 15009 _reflns_number_gt 11786 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _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^)+(0.0189P)^2^+1.9708P] 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 15009 _refine_ls_number_parameters 302 _refine_ls_number_restraints 11 _refine_ls_R_factor_all 0.0433 _refine_ls_R_factor_gt 0.0275 _refine_ls_wR_factor_ref 0.0534 _refine_ls_wR_factor_gt 0.0496 _refine_ls_goodness_of_fit_ref 1.041 _refine_ls_restrained_S_all 1.040 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group F1 F 0.3539(2) 0.35978(11) 0.31699(14) 0.0266(5) Uani 1 1 d . . . F2 F 0.6866(3) 0.40315(13) 0.0385(2) 0.0431(7) Uani 1 1 d . . . C1 C 0.4101(3) 0.36110(16) 0.2466(2) 0.0182(6) Uani 1 1 d . . . C2 C 0.5367(3) 0.38943(16) 0.2618(2) 0.0189(6) Uani 1 1 d . . . H2 H 0.5824 0.4074 0.3201 0.023 Uiso 1 1 calc R . . C3 C 0.5943(3) 0.39075(16) 0.1895(2) 0.0203(6) Uani 1 1 d . . . H3 H 0.6811 0.4098 0.1974 0.024 Uiso 1 1 calc R . . C4 C 0.5236(3) 0.36364(15) 0.1033(2) 0.0161(6) Uani 1 1 d . . . C5 C 0.3965(3) 0.33493(17) 0.0926(2) 0.0215(6) Uani 1 1 d . . . H5 H 0.3498 0.3162 0.0351 0.026 Uiso 1 1 calc R . . C6 C 0.3384(3) 0.33355(17) 0.1645(2) 0.0198(6) Uani 1 1 d . . . H6 H 0.2522 0.3143 0.1578 0.024 Uiso 1 1 calc R . . C7 C 0.5832(3) 0.36598(16) 0.0284(2) 0.0194(6) Uani 1 1 d . . . C8 C 0.5404(4) 0.32837(17) -0.0552(2) 0.0210(6) Uani 1 1 d . . . H8A H 0.5605 0.3499 -0.1068 0.032 Uiso 1 1 calc R . . H8B H 0.4413 0.3204 -0.0708 0.032 Uiso 1 1 calc R . . H8C H 0.5908 0.2896 -0.0441 0.032 Uiso 1 1 calc R . . I1 I 0.91787(2) 0.117059(10) -0.067069(12) 0.01376(4) Uani 1 1 d . . . I2 I 0.723186(19) -0.014905(9) 0.024825(13) 0.01415(4) Uani 1 1 d . . . I3 I 0.95712(2) -0.057287(9) 0.280406(12) 0.01261(4) Uani 1 1 d . . . I4 I 1.279312(19) 0.051291(9) 0.346882(13) 0.01471(4) Uani 1 1 d . . . I5 I 1.259931(19) 0.159722(9) 0.133151(13) 0.01411(4) Uani 1 1 d . . . I6 I 0.580307(19) 0.158037(10) 0.024625(12) 0.01396(4) Uani 1 1 d . . . I7 I 0.60762(2) 0.048844(10) 0.248392(13) 0.01474(4) Uani 1 1 d . . . I8 I 0.96417(2) 0.088922(9) 0.450182(12) 0.01357(4) Uani 1 1 d . . . I9 I 1.14303(2) 0.232719(9) 0.351849(13) 0.01538(4) Uani 1 1 d . . . I10 I 0.92180(2) 0.270115(9) 0.088019(13) 0.01423(4) Uani 1 1 d . . . I11 I 0.73023(2) 0.229567(9) 0.283548(13) 0.01473(4) Uani 1 1 d . . . C1' C 1.0118(3) 0.06034(13) 0.15053(18) 0.0108(5) Uani 1 1 d D . . H1' H 1.0617(13) 0.0309(5) 0.1266(9) 0.013 Uiso 1 1 d D . . B1 B 0.9199(3) 0.11455(15) 0.0757(2) 0.0100(5) Uani 1 1 d D . . B2 B 0.8343(3) 0.05391(15) 0.1174(2) 0.0107(5) Uani 1 1 d D . . B3 B 0.9373(3) 0.03599(15) 0.2331(2) 0.0104(5) Uani 1 1 d D . . B4 B 1.0847(3) 0.08569(15) 0.2624(2) 0.0100(5) Uani 1 1 d D . . B5 B 1.0749(3) 0.13385(15) 0.1653(2) 0.0106(5) Uani 1 1 d D . . B6 B 0.7763(3) 0.13094(16) 0.1176(2) 0.0111(5) Uani 1 1 d . . . B7 B 0.7877(3) 0.08243(15) 0.2157(2) 0.0106(5) Uani 1 1 d . . . B8 B 0.9414(3) 0.10172(15) 0.3049(2) 0.0104(5) Uani 1 1 d . . . B9 B 1.0266(3) 0.16280(15) 0.2626(2) 0.0109(5) Uani 1 1 d . . . B10 B 0.9241(3) 0.18015(15) 0.1463(2) 0.0105(5) Uani 1 1 d . . . B11 B 0.8414(3) 0.16083(15) 0.2332(2) 0.0106(5) 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 F1 0.0232(10) 0.0370(14) 0.0210(10) -0.0011(9) 0.0086(8) 0.0009(9) F2 0.0396(14) 0.0374(17) 0.0597(17) -0.0020(13) 0.0263(13) -0.0059(12) C1 0.0195(15) 0.0173(15) 0.0181(13) 0.0040(11) 0.0058(11) 0.0016(12) C2 0.0180(14) 0.0153(15) 0.0205(14) -0.0038(11) 0.0014(11) -0.0011(12) C3 0.0155(14) 0.0149(15) 0.0283(16) 0.0009(12) 0.0028(12) -0.0017(12) C4 0.0149(13) 0.0145(14) 0.0193(13) 0.0012(11) 0.0057(11) 0.0018(11) C5 0.0193(15) 0.0221(17) 0.0213(14) -0.0052(12) 0.0034(12) -0.0028(13) C6 0.0151(14) 0.0223(17) 0.0221(14) -0.0012(12) 0.0056(11) -0.0042(12) C7 0.0169(14) 0.0143(15) 0.0294(16) 0.0056(12) 0.0103(12) 0.0046(12) C8 0.0229(16) 0.0227(18) 0.0180(14) 0.0034(12) 0.0068(12) 0.0067(13) I1 0.01546(8) 0.01672(9) 0.01022(7) 0.00138(6) 0.00551(6) 0.00113(7) I2 0.01452(8) 0.01191(9) 0.01478(8) -0.00395(6) 0.00238(6) -0.00224(7) I3 0.01705(8) 0.00824(8) 0.01317(7) 0.00144(6) 0.00541(6) 0.00035(6) I4 0.01134(8) 0.01259(9) 0.01769(8) 0.00126(6) 0.00032(6) 0.00209(7) I5 0.01081(8) 0.01347(9) 0.01958(8) 0.00050(7) 0.00683(6) -0.00133(7) I6 0.01013(8) 0.01609(9) 0.01421(8) 0.00144(6) 0.00131(6) 0.00194(7) I7 0.01287(8) 0.01487(9) 0.01907(8) 0.00073(7) 0.00870(7) -0.00169(7) I8 0.01868(9) 0.01301(9) 0.00961(7) 0.00028(6) 0.00509(6) 0.00276(7) I9 0.01570(9) 0.01084(9) 0.01662(8) -0.00301(6) 0.00009(6) -0.00138(7) I10 0.01478(8) 0.00946(8) 0.01766(8) 0.00422(6) 0.00352(6) 0.00026(7) I11 0.01767(9) 0.01157(9) 0.01664(8) -0.00140(6) 0.00766(7) 0.00407(7) C1' 0.0121(12) 0.0099(12) 0.0104(11) 0.0007(9) 0.0036(9) 0.0002(10) B1 0.0097(13) 0.0105(14) 0.0099(11) 0.0011(10) 0.0029(10) -0.0001(11) B2 0.0103(13) 0.0109(14) 0.0113(12) -0.0013(10) 0.0037(10) -0.0002(11) B3 0.0123(13) 0.0085(13) 0.0108(12) -0.0003(10) 0.0039(10) -0.0004(11) B4 0.0117(13) 0.0088(14) 0.0096(12) -0.0013(10) 0.0035(10) 0.0012(11) B5 0.0104(13) 0.0076(13) 0.0145(13) -0.0005(10) 0.0046(10) -0.0008(10) B6 0.0081(13) 0.0118(14) 0.0129(12) 0.0012(10) 0.0022(10) 0.0010(11) B7 0.0102(13) 0.0105(14) 0.0119(12) 0.0006(10) 0.0047(10) 0.0016(11) B8 0.0124(13) 0.0082(13) 0.0113(12) -0.0004(10) 0.0045(10) 0.0001(11) B9 0.0116(13) 0.0093(14) 0.0110(12) 0.0006(10) 0.0019(10) 0.0017(11) B10 0.0107(13) 0.0078(13) 0.0132(12) 0.0010(10) 0.0039(10) -0.0012(11) B11 0.0117(13) 0.0092(14) 0.0113(12) -0.0011(10) 0.0040(10) 0.0011(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 F1 C1 1.344(4) . ? F2 C7 1.302(4) . ? C1 C6 1.376(5) . ? C1 C2 1.385(5) . ? C2 C3 1.380(5) . ? C3 C4 1.416(4) . ? C4 C5 1.403(5) . ? C4 C7 1.430(4) . ? C5 C6 1.377(5) . ? C7 C8 1.460(5) . ? I1 B1 2.146(3) . ? I2 B2 2.137(3) . ? I3 B3 2.153(3) . ? I4 B4 2.149(3) . ? I5 B5 2.149(3) . ? I6 B6 2.154(3) . ? I7 B7 2.158(3) . ? I8 B8 2.150(3) . ? I9 B9 2.149(3) . ? I10 B10 2.154(3) . ? I11 B11 2.149(3) . ? C1' B1 1.713(4) . ? C1' B3 1.720(4) . ? C1' B4 1.721(4) . ? C1' B5 1.723(4) . ? C1' B2 1.730(4) . ? B1 B10 1.780(5) . ? B1 B6 1.787(4) . ? B1 B5 1.798(4) . ? B1 B2 1.798(5) . ? B2 B6 1.787(5) . ? B2 B7 1.793(4) . ? B2 B3 1.794(4) . ? B3 B7 1.782(4) . ? B3 B8 1.793(4) . ? B3 B4 1.798(5) . ? B4 B5 1.782(4) . ? B4 B8 1.788(4) . ? B4 B9 1.789(5) . ? B5 B10 1.789(5) . ? B5 B9 1.793(4) . ? B6 B10 1.795(4) . ? B6 B11 1.796(4) . ? B6 B7 1.796(4) . ? B7 B8 1.786(4) . ? B7 B11 1.797(5) . ? B8 B11 1.797(5) . ? B8 B9 1.807(5) . ? B9 B10 1.796(4) . ? B9 B11 1.801(4) . ? B10 B11 1.800(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 F1 C1 C6 117.6(3) . . ? F1 C1 C2 117.9(3) . . ? C6 C1 C2 124.5(3) . . ? C3 C2 C1 117.9(3) . . ? C2 C3 C4 119.7(3) . . ? C5 C4 C3 119.7(3) . . ? C5 C4 C7 120.9(3) . . ? C3 C4 C7 119.4(3) . . ? C6 C5 C4 120.8(3) . . ? C1 C6 C5 117.5(3) . . ? F2 C7 C4 116.3(3) . . ? F2 C7 C8 118.7(3) . . ? C4 C7 C8 124.9(3) . . ? B1 C1' B3 114.8(2) . . ? B1 C1' B4 114.5(2) . . ? B3 C1' B4 62.99(17) . . ? B1 C1' B5 63.11(18) . . ? B3 C1' B5 115.0(2) . . ? B4 C1' B5 62.34(18) . . ? B1 C1' B2 62.96(18) . . ? B3 C1' B2 62.65(17) . . ? B4 C1' B2 114.9(2) . . ? B5 C1' B2 115.5(2) . . ? C1' B1 B10 104.7(2) . . ? C1' B1 B6 104.6(2) . . ? B10 B1 B6 60.43(18) . . ? C1' B1 B5 58.71(17) . . ? B10 B1 B5 59.98(17) . . ? B6 B1 B5 108.3(2) . . ? C1' B1 B2 58.99(17) . . ? B10 B1 B2 108.5(2) . . ? B6 B1 B2 59.80(18) . . ? B5 B1 B2 108.6(2) . . ? C1' B1 I1 121.34(19) . . ? B10 B1 I1 124.72(19) . . ? B6 B1 I1 125.42(19) . . ? B5 B1 I1 119.65(18) . . ? B2 B1 I1 120.36(19) . . ? C1' B2 B6 103.8(2) . . ? C1' B2 B7 103.8(2) . . ? B6 B2 B7 60.22(18) . . ? C1' B2 B3 58.39(16) . . ? B6 B2 B3 107.7(2) . . ? B7 B2 B3 59.60(17) . . ? C1' B2 B1 58.05(17) . . ? B6 B2 B1 59.78(18) . . ? B7 B2 B1 107.6(2) . . ? B3 B2 B1 107.3(2) . . ? C1' B2 I2 123.50(19) . . ? B6 B2 I2 123.73(19) . . ? B7 B2 I2 124.59(19) . . ? B3 B2 I2 121.7(2) . . ? B1 B2 I2 120.65(18) . . ? C1' B3 B7 104.7(2) . . ? C1' B3 B8 104.5(2) . . ? B7 B3 B8 59.93(18) . . ? C1' B3 B2 58.96(17) . . ? B7 B3 B2 60.18(17) . . ? B8 B3 B2 108.3(2) . . ? C1' B3 B4 58.55(16) . . ? B7 B3 B4 107.6(2) . . ? B8 B3 B4 59.73(17) . . ? B2 B3 B4 108.2(2) . . ? C1' B3 I3 121.01(19) . . ? B7 B3 I3 125.7(2) . . ? B8 B3 I3 125.34(18) . . ? B2 B3 I3 120.02(19) . . ? B4 B3 I3 120.19(19) . . ? C1' B4 B5 58.86(17) . . ? C1' B4 B8 104.6(2) . . ? B5 B4 B8 108.8(2) . . ? C1' B4 B9 105.0(2) . . ? B5 B4 B9 60.28(17) . . ? B8 B4 B9 60.69(18) . . ? C1' B4 B3 58.46(17) . . ? B5 B4 B3 108.4(2) . . ? B8 B4 B3 60.02(18) . . ? B9 B4 B3 108.7(2) . . ? C1' B4 I4 121.54(19) . . ? B5 B4 I4 120.89(19) . . ? B8 B4 I4 124.10(18) . . ? B9 B4 I4 125.18(19) . . ? B3 B4 I4 119.2(2) . . ? C1' B5 B4 58.80(17) . . ? C1' B5 B10 103.9(2) . . ? B4 B5 B10 107.8(2) . . ? C1' B5 B9 104.8(2) . . ? B4 B5 B9 60.04(17) . . ? B10 B5 B9 60.20(17) . . ? C1' B5 B1 58.18(17) . . ? B4 B5 B1 107.6(2) . . ? B10 B5 B1 59.52(18) . . ? B9 B5 B1 107.9(2) . . ? C1' B5 I5 122.27(19) . . ? B4 B5 I5 119.93(19) . . ? B10 B5 I5 125.4(2) . . ? B9 B5 I5 123.93(19) . . ? B1 B5 I5 121.63(18) . . ? B1 B6 B2 60.41(18) . . ? B1 B6 B10 59.60(18) . . ? B2 B6 B10 108.3(2) . . ? B1 B6 B11 108.0(2) . . ? B2 B6 B11 108.5(2) . . ? B10 B6 B11 60.17(17) . . ? B1 B6 B7 108.0(2) . . ? B2 B6 B7 60.06(18) . . ? B10 B6 B7 108.0(2) . . ? B11 B6 B7 60.06(18) . . ? B1 B6 I6 121.36(18) . . ? B2 B6 I6 120.10(19) . . ? B10 B6 I6 122.7(2) . . ? B11 B6 I6 122.5(2) . . ? B7 B6 I6 121.49(19) . . ? B3 B7 B8 60.34(18) . . ? B3 B7 B2 60.22(17) . . ? B8 B7 B2 108.7(2) . . ? B3 B7 B6 107.8(2) . . ? B8 B7 B6 108.1(2) . . ? B2 B7 B6 59.73(18) . . ? B3 B7 B11 108.3(2) . . ? B8 B7 B11 60.19(18) . . ? B2 B7 B11 108.2(2) . . ? B6 B7 B11 59.96(18) . . ? B3 B7 I7 121.0(2) . . ? B8 B7 I7 121.37(18) . . ? B2 B7 I7 121.1(2) . . ? B6 B7 I7 122.33(19) . . ? B11 B7 I7 122.22(19) . . ? B7 B8 B4 107.9(2) . . ? B7 B8 B3 59.73(18) . . ? B4 B8 B3 60.25(17) . . ? B7 B8 B11 60.21(18) . . ? B4 B8 B11 107.6(2) . . ? B3 B8 B11 107.9(2) . . ? B7 B8 B9 108.2(2) . . ? B4 B8 B9 59.68(18) . . ? B3 B8 B9 108.1(2) . . ? B11 B8 B9 59.96(17) . . ? B7 B8 I8 123.00(19) . . ? B4 B8 I8 118.86(19) . . ? B3 B8 I8 119.05(19) . . ? B11 B8 I8 125.38(19) . . ? B9 B8 I8 122.35(19) . . ? B4 B9 B5 59.68(17) . . ? B4 B9 B10 107.1(2) . . ? B5 B9 B10 59.77(17) . . ? B4 B9 B11 107.3(2) . . ? B5 B9 B11 107.9(2) . . ? B10 B9 B11 60.05(17) . . ? B4 B9 B8 59.63(18) . . ? B5 B9 B8 107.5(2) . . ? B10 B9 B8 107.4(2) . . ? B11 B9 B8 59.73(18) . . ? B4 B9 I9 123.52(19) . . ? B5 B9 I9 122.06(19) . . ? B10 B9 I9 121.0(2) . . ? B11 B9 I9 120.97(19) . . ? B8 B9 I9 122.65(18) . . ? B1 B10 B5 60.50(18) . . ? B1 B10 B6 59.96(18) . . ? B5 B10 B6 108.4(2) . . ? B1 B10 B9 108.5(2) . . ? B5 B10 B9 60.03(17) . . ? B6 B10 B9 108.2(2) . . ? B1 B10 B11 108.0(2) . . ? B5 B10 B11 108.1(2) . . ? B6 B10 B11 59.93(17) . . ? B9 B10 B11 60.11(17) . . ? B1 B10 I10 119.92(18) . . ? B5 B10 I10 119.33(19) . . ? B6 B10 I10 122.83(19) . . ? B9 B10 I10 121.7(2) . . ? B11 B10 I10 124.0(2) . . ? B6 B11 B8 107.6(2) . . ? B6 B11 B7 59.98(18) . . ? B8 B11 B7 59.59(18) . . ? B6 B11 B10 59.90(17) . . ? B8 B11 B10 107.7(2) . . ? B7 B11 B10 107.7(2) . . ? B6 B11 B9 108.0(2) . . ? B8 B11 B9 60.30(18) . . ? B7 B11 B9 108.0(2) . . ? B10 B11 B9 59.84(17) . . ? B6 B11 I11 121.01(19) . . ? B8 B11 I11 123.70(18) . . ? B7 B11 I11 123.53(19) . . ? B10 B11 I11 119.8(2) . . ? B9 B11 I11 121.00(19) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag F1 C1 C2 C3 180.0(3) . . . . ? C6 C1 C2 C3 0.7(5) . . . . ? C1 C2 C3 C4 0.1(5) . . . . ? C2 C3 C4 C5 -0.9(5) . . . . ? C2 C3 C4 C7 179.1(3) . . . . ? C3 C4 C5 C6 1.0(5) . . . . ? C7 C4 C5 C6 -179.0(3) . . . . ? F1 C1 C6 C5 -179.9(3) . . . . ? C2 C1 C6 C5 -0.7(6) . . . . ? C4 C5 C6 C1 -0.2(5) . . . . ? C5 C4 C7 F2 167.2(3) . . . . ? C3 C4 C7 F2 -12.8(5) . . . . ? C5 C4 C7 C8 -15.5(5) . . . . ? C3 C4 C7 C8 164.5(3) . . . . ? B3 C1' B1 B10 66.5(3) . . . . ? B4 C1' B1 B10 -3.6(3) . . . . ? B5 C1' B1 B10 -40.2(2) . . . . ? B2 C1' B1 B10 103.0(2) . . . . ? B3 C1' B1 B6 3.9(3) . . . . ? B4 C1' B1 B6 -66.3(3) . . . . ? B5 C1' B1 B6 -102.8(2) . . . . ? B2 C1' B1 B6 40.3(2) . . . . ? B3 C1' B1 B5 106.7(2) . . . . ? B4 C1' B1 B5 36.5(2) . . . . ? B2 C1' B1 B5 143.2(2) . . . . ? B3 C1' B1 B2 -36.5(2) . . . . ? B4 C1' B1 B2 -106.6(2) . . . . ? B5 C1' B1 B2 -143.2(2) . . . . ? B3 C1' B1 I1 -145.4(2) . . . . ? B4 C1' B1 I1 144.4(2) . . . . ? B5 C1' B1 I1 107.9(2) . . . . ? B2 C1' B1 I1 -108.9(2) . . . . ? B1 C1' B2 B6 -40.1(2) . . . . ? B3 C1' B2 B6 102.5(2) . . . . ? B4 C1' B2 B6 65.9(3) . . . . ? B5 C1' B2 B6 -3.8(3) . . . . ? B1 C1' B2 B7 -102.4(2) . . . . ? B3 C1' B2 B7 40.3(2) . . . . ? B4 C1' B2 B7 3.7(3) . . . . ? B5 C1' B2 B7 -66.0(3) . . . . ? B1 C1' B2 B3 -142.6(2) . . . . ? B4 C1' B2 B3 -36.5(2) . . . . ? B5 C1' B2 B3 -106.3(2) . . . . ? B3 C1' B2 B1 142.6(2) . . . . ? B4 C1' B2 B1 106.1(3) . . . . ? B5 C1' B2 B1 36.3(2) . . . . ? B1 C1' B2 I2 107.9(2) . . . . ? B3 C1' B2 I2 -109.5(2) . . . . ? B4 C1' B2 I2 -146.0(2) . . . . ? B5 C1' B2 I2 144.3(2) . . . . ? B10 B1 B2 C1' -96.4(2) . . . . ? B6 B1 B2 C1' -133.6(2) . . . . ? B5 B1 B2 C1' -32.7(2) . . . . ? I1 B1 B2 C1' 110.6(2) . . . . ? C1' B1 B2 B6 133.6(2) . . . . ? B10 B1 B2 B6 37.2(2) . . . . ? B5 B1 B2 B6 100.8(2) . . . . ? I1 B1 B2 B6 -115.9(2) . . . . ? C1' B1 B2 B7 95.6(2) . . . . ? B10 B1 B2 B7 -0.8(3) . . . . ? B6 B1 B2 B7 -38.0(2) . . . . ? B5 B1 B2 B7 62.8(3) . . . . ? I1 B1 B2 B7 -153.87(19) . . . . ? C1' B1 B2 B3 32.8(2) . . . . ? B10 B1 B2 B3 -63.6(3) . . . . ? B6 B1 B2 B3 -100.8(2) . . . . ? B5 B1 B2 B3 0.1(3) . . . . ? I1 B1 B2 B3 143.34(19) . . . . ? C1' B1 B2 I2 -112.7(2) . . . . ? B10 B1 B2 I2 150.90(19) . . . . ? B6 B1 B2 I2 113.7(2) . . . . ? B5 B1 B2 I2 -145.5(2) . . . . ? I1 B1 B2 I2 -2.2(3) . . . . ? B1 C1' B3 B7 -4.2(3) . . . . ? B4 C1' B3 B7 102.0(2) . . . . ? B5 C1' B3 B7 66.3(3) . . . . ? B2 C1' B3 B7 -40.7(2) . . . . ? B1 C1' B3 B8 -66.3(3) . . . . ? B4 C1' B3 B8 39.8(2) . . . . ? B5 C1' B3 B8 4.2(3) . . . . ? B2 C1' B3 B8 -102.9(2) . . . . ? B1 C1' B3 B2 36.6(2) . . . . ? B4 C1' B3 B2 142.7(2) . . . . ? B5 C1' B3 B2 107.0(3) . . . . ? B1 C1' B3 B4 -106.1(3) . . . . ? B5 C1' B3 B4 -35.7(2) . . . . ? B2 C1' B3 B4 -142.7(2) . . . . ? B1 C1' B3 I3 145.2(2) . . . . ? B4 C1' B3 I3 -108.7(2) . . . . ? B5 C1' B3 I3 -144.3(2) . . . . ? B2 C1' B3 I3 108.6(2) . . . . ? B6 B2 B3 C1' -95.6(2) . . . . ? B7 B2 B3 C1' -133.3(2) . . . . ? B1 B2 B3 C1' -32.6(2) . . . . ? I2 B2 B3 C1' 112.4(2) . . . . ? C1' B2 B3 B7 133.3(2) . . . . ? B6 B2 B3 B7 37.7(2) . . . . ? B1 B2 B3 B7 100.7(2) . . . . ? I2 B2 B3 B7 -114.3(2) . . . . ? C1' B2 B3 B8 96.2(2) . . . . ? B6 B2 B3 B8 0.6(3) . . . . ? B7 B2 B3 B8 -37.1(2) . . . . ? B1 B2 B3 B8 63.6(3) . . . . ? I2 B2 B3 B8 -151.36(19) . . . . ? C1' B2 B3 B4 33.0(2) . . . . ? B6 B2 B3 B4 -62.7(3) . . . . ? B7 B2 B3 B4 -100.3(2) . . . . ? B1 B2 B3 B4 0.3(3) . . . . ? I2 B2 B3 B4 145.39(19) . . . . ? C1' B2 B3 I3 -110.3(2) . . . . ? B6 B2 B3 I3 154.07(19) . . . . ? B7 B2 B3 I3 116.4(2) . . . . ? B1 B2 B3 I3 -142.93(19) . . . . ? I2 B2 B3 I3 2.1(3) . . . . ? B1 C1' B4 B5 -36.8(2) . . . . ? B3 C1' B4 B5 -143.4(2) . . . . ? B2 C1' B4 B5 -107.0(3) . . . . ? B1 C1' B4 B8 66.6(3) . . . . ? B3 C1' B4 B8 -40.0(2) . . . . ? B5 C1' B4 B8 103.4(2) . . . . ? B2 C1' B4 B8 -3.6(3) . . . . ? B1 C1' B4 B9 3.6(3) . . . . ? B3 C1' B4 B9 -103.0(2) . . . . ? B5 C1' B4 B9 40.4(2) . . . . ? B2 C1' B4 B9 -66.6(3) . . . . ? B1 C1' B4 B3 106.6(2) . . . . ? B5 C1' B4 B3 143.4(2) . . . . ? B2 C1' B4 B3 36.4(2) . . . . ? B1 C1' B4 I4 -146.3(2) . . . . ? B3 C1' B4 I4 107.2(2) . . . . ? B5 C1' B4 I4 -109.4(2) . . . . ? B2 C1' B4 I4 143.6(2) . . . . ? B7 B3 B4 C1' -96.7(2) . . . . ? B8 B3 B4 C1' -134.1(2) . . . . ? B2 B3 B4 C1' -33.1(2) . . . . ? I3 B3 B4 C1' 110.1(2) . . . . ? C1' B3 B4 B5 32.5(2) . . . . ? B7 B3 B4 B5 -64.2(3) . . . . ? B8 B3 B4 B5 -101.6(2) . . . . ? B2 B3 B4 B5 -0.6(3) . . . . ? I3 B3 B4 B5 142.60(19) . . . . ? C1' B3 B4 B8 134.1(2) . . . . ? B7 B3 B4 B8 37.4(2) . . . . ? B2 B3 B4 B8 101.0(2) . . . . ? I3 B3 B4 B8 -115.8(2) . . . . ? C1' B3 B4 B9 96.5(2) . . . . ? B7 B3 B4 B9 -0.2(3) . . . . ? B8 B3 B4 B9 -37.6(2) . . . . ? B2 B3 B4 B9 63.4(3) . . . . ? I3 B3 B4 B9 -153.45(18) . . . . ? C1' B3 B4 I4 -111.1(2) . . . . ? B7 B3 B4 I4 152.17(18) . . . . ? B8 B3 B4 I4 114.8(2) . . . . ? B2 B3 B4 I4 -144.24(19) . . . . ? I3 B3 B4 I4 -1.0(3) . . . . ? B1 C1' B5 B4 142.3(2) . . . . ? B3 C1' B5 B4 35.9(2) . . . . ? B2 C1' B5 B4 106.1(2) . . . . ? B1 C1' B5 B10 39.77(19) . . . . ? B3 C1' B5 B10 -66.7(3) . . . . ? B4 C1' B5 B10 -102.6(2) . . . . ? B2 C1' B5 B10 3.5(3) . . . . ? B1 C1' B5 B9 102.1(2) . . . . ? B3 C1' B5 B9 -4.3(3) . . . . ? B4 C1' B5 B9 -40.2(2) . . . . ? B2 C1' B5 B9 65.8(3) . . . . ? B3 C1' B5 B1 -106.4(2) . . . . ? B4 C1' B5 B1 -142.3(2) . . . . ? B2 C1' B5 B1 -36.3(2) . . . . ? B1 C1' B5 I5 -109.8(2) . . . . ? B3 C1' B5 I5 143.8(2) . . . . ? B4 C1' B5 I5 107.9(2) . . . . ? B2 C1' B5 I5 -146.03(19) . . . . ? B8 B4 B5 C1' -96.1(2) . . . . ? B9 B4 B5 C1' -133.9(2) . . . . ? B3 B4 B5 C1' -32.4(2) . . . . ? I4 B4 B5 C1' 110.5(2) . . . . ? C1' B4 B5 B10 95.8(2) . . . . ? B8 B4 B5 B10 -0.3(3) . . . . ? B9 B4 B5 B10 -38.1(2) . . . . ? B3 B4 B5 B10 63.4(3) . . . . ? I4 B4 B5 B10 -153.66(19) . . . . ? C1' B4 B5 B9 133.9(2) . . . . ? B8 B4 B5 B9 37.8(2) . . . . ? B3 B4 B5 B9 101.5(2) . . . . ? I4 B4 B5 B9 -115.6(2) . . . . ? C1' B4 B5 B1 33.0(2) . . . . ? B8 B4 B5 B1 -63.1(3) . . . . ? B9 B4 B5 B1 -100.9(2) . . . . ? B3 B4 B5 B1 0.6(3) . . . . ? I4 B4 B5 B1 143.55(19) . . . . ? C1' B4 B5 I5 -111.8(2) . . . . ? B8 B4 B5 I5 152.11(19) . . . . ? B9 B4 B5 I5 114.3(2) . . . . ? B3 B4 B5 I5 -144.20(19) . . . . ? I4 B4 B5 I5 -1.3(3) . . . . ? B10 B1 B5 C1' 133.9(2) . . . . ? B6 B1 B5 C1' 96.2(2) . . . . ? B2 B1 B5 C1' 32.8(2) . . . . ? I1 B1 B5 C1' -110.8(2) . . . . ? C1' B1 B5 B4 -33.3(2) . . . . ? B10 B1 B5 B4 100.7(2) . . . . ? B6 B1 B5 B4 63.0(3) . . . . ? B2 B1 B5 B4 -0.4(3) . . . . ? I1 B1 B5 B4 -144.01(19) . . . . ? C1' B1 B5 B10 -133.9(2) . . . . ? B6 B1 B5 B10 -37.7(2) . . . . ? B2 B1 B5 B10 -101.1(2) . . . . ? I1 B1 B5 B10 115.3(2) . . . . ? C1' B1 B5 B9 -96.6(2) . . . . ? B10 B1 B5 B9 37.3(2) . . . . ? B6 B1 B5 B9 -0.4(3) . . . . ? B2 B1 B5 B9 -63.8(3) . . . . ? I1 B1 B5 B9 152.6(2) . . . . ? C1' B1 B5 I5 110.8(2) . . . . ? B10 B1 B5 I5 -115.3(2) . . . . ? B6 B1 B5 I5 -152.9(2) . . . . ? B2 B1 B5 I5 143.7(2) . . . . ? I1 B1 B5 I5 0.1(3) . . . . ? C1' B1 B6 B2 -39.9(2) . . . . ? B10 B1 B6 B2 -138.7(2) . . . . ? B5 B1 B6 B2 -101.3(2) . . . . ? I1 B1 B6 B2 107.7(3) . . . . ? C1' B1 B6 B10 98.8(2) . . . . ? B5 B1 B6 B10 37.5(2) . . . . ? B2 B1 B6 B10 138.7(2) . . . . ? I1 B1 B6 B10 -113.6(3) . . . . ? C1' B1 B6 B11 61.6(3) . . . . ? B10 B1 B6 B11 -37.2(2) . . . . ? B5 B1 B6 B11 0.2(3) . . . . ? B2 B1 B6 B11 101.5(2) . . . . ? I1 B1 B6 B11 -150.8(2) . . . . ? C1' B1 B6 B7 -1.9(3) . . . . ? B10 B1 B6 B7 -100.7(2) . . . . ? B5 B1 B6 B7 -63.2(3) . . . . ? B2 B1 B6 B7 38.0(2) . . . . ? I1 B1 B6 B7 145.7(2) . . . . ? C1' B1 B6 I6 -149.1(2) . . . . ? B10 B1 B6 I6 112.0(2) . . . . ? B5 B1 B6 I6 149.5(2) . . . . ? B2 B1 B6 I6 -109.2(2) . . . . ? I1 B1 B6 I6 -1.5(4) . . . . ? C1' B2 B6 B1 39.28(19) . . . . ? B7 B2 B6 B1 137.4(2) . . . . ? B3 B2 B6 B1 100.1(2) . . . . ? I2 B2 B6 B1 -108.7(2) . . . . ? C1' B2 B6 B10 2.5(3) . . . . ? B7 B2 B6 B10 100.6(2) . . . . ? B3 B2 B6 B10 63.3(3) . . . . ? B1 B2 B6 B10 -36.8(2) . . . . ? I2 B2 B6 B10 -145.51(19) . . . . ? C1' B2 B6 B11 -61.3(3) . . . . ? B7 B2 B6 B11 36.9(2) . . . . ? B3 B2 B6 B11 -0.5(3) . . . . ? B1 B2 B6 B11 -100.6(2) . . . . ? I2 B2 B6 B11 150.71(19) . . . . ? C1' B2 B6 B7 -98.2(2) . . . . ? B3 B2 B6 B7 -37.4(2) . . . . ? B1 B2 B6 B7 -137.4(2) . . . . ? I2 B2 B6 B7 113.9(2) . . . . ? C1' B2 B6 I6 150.55(18) . . . . ? B7 B2 B6 I6 -111.3(2) . . . . ? B3 B2 B6 I6 -148.67(19) . . . . ? B1 B2 B6 I6 111.3(2) . . . . ? I2 B2 B6 I6 2.6(3) . . . . ? C1' B3 B7 B8 -98.5(2) . . . . ? B2 B3 B7 B8 -138.6(2) . . . . ? B4 B3 B7 B8 -37.3(2) . . . . ? I3 B3 B7 B8 114.0(2) . . . . ? C1' B3 B7 B2 40.1(2) . . . . ? B8 B3 B7 B2 138.6(2) . . . . ? B4 B3 B7 B2 101.3(2) . . . . ? I3 B3 B7 B2 -107.4(2) . . . . ? C1' B3 B7 B6 2.7(3) . . . . ? B8 B3 B7 B6 101.1(2) . . . . ? B2 B3 B7 B6 -37.5(2) . . . . ? B4 B3 B7 B6 63.8(3) . . . . ? I3 B3 B7 B6 -144.8(2) . . . . ? C1' B3 B7 B11 -60.7(3) . . . . ? B8 B3 B7 B11 37.7(2) . . . . ? B2 B3 B7 B11 -100.9(2) . . . . ? B4 B3 B7 B11 0.4(3) . . . . ? I3 B3 B7 B11 151.75(19) . . . . ? C1' B3 B7 I7 150.63(19) . . . . ? B8 B3 B7 I7 -110.9(2) . . . . ? B2 B3 B7 I7 110.5(2) . . . . ? B4 B3 B7 I7 -148.23(19) . . . . ? I3 B3 B7 I7 3.1(3) . . . . ? C1' B2 B7 B3 -39.7(2) . . . . ? B6 B2 B7 B3 -137.9(2) . . . . ? B1 B2 B7 B3 -100.1(2) . . . . ? I2 B2 B7 B3 109.6(3) . . . . ? C1' B2 B7 B8 -2.3(3) . . . . ? B6 B2 B7 B8 -100.5(2) . . . . ? B3 B2 B7 B8 37.3(2) . . . . ? B1 B2 B7 B8 -62.7(3) . . . . ? I2 B2 B7 B8 147.0(2) . . . . ? C1' B2 B7 B6 98.2(2) . . . . ? B3 B2 B7 B6 137.9(2) . . . . ? B1 B2 B7 B6 37.8(2) . . . . ? I2 B2 B7 B6 -112.5(2) . . . . ? C1' B2 B7 B11 61.5(3) . . . . ? B6 B2 B7 B11 -36.7(2) . . . . ? B3 B2 B7 B11 101.2(2) . . . . ? B1 B2 B7 B11 1.1(3) . . . . ? I2 B2 B7 B11 -149.2(2) . . . . ? C1' B2 B7 I7 -149.99(19) . . . . ? B6 B2 B7 I7 111.8(2) . . . . ? B3 B2 B7 I7 -110.3(2) . . . . ? B1 B2 B7 I7 149.60(19) . . . . ? I2 B2 B7 I7 -0.7(3) . . . . ? B1 B6 B7 B3 -0.5(3) . . . . ? B2 B6 B7 B3 37.7(2) . . . . ? B10 B6 B7 B3 -63.5(3) . . . . ? B11 B6 B7 B3 -101.3(2) . . . . ? I6 B6 B7 B3 146.7(2) . . . . ? B1 B6 B7 B8 63.3(3) . . . . ? B2 B6 B7 B8 101.5(2) . . . . ? B10 B6 B7 B8 0.3(3) . . . . ? B11 B6 B7 B8 -37.5(2) . . . . ? I6 B6 B7 B8 -149.5(2) . . . . ? B1 B6 B7 B2 -38.2(2) . . . . ? B10 B6 B7 B2 -101.2(2) . . . . ? B11 B6 B7 B2 -139.0(2) . . . . ? I6 B6 B7 B2 109.0(2) . . . . ? B1 B6 B7 B11 100.8(2) . . . . ? B2 B6 B7 B11 139.0(2) . . . . ? B10 B6 B7 B11 37.8(2) . . . . ? I6 B6 B7 B11 -112.0(2) . . . . ? B1 B6 B7 I7 -147.9(2) . . . . ? B2 B6 B7 I7 -109.8(2) . . . . ? B10 B6 B7 I7 149.1(2) . . . . ? B11 B6 B7 I7 111.3(2) . . . . ? I6 B6 B7 I7 -0.7(3) . . . . ? B3 B7 B8 B4 37.6(2) . . . . ? B2 B7 B8 B4 0.3(3) . . . . ? B6 B7 B8 B4 -63.0(3) . . . . ? B11 B7 B8 B4 -100.4(2) . . . . ? I7 B7 B8 B4 147.9(2) . . . . ? B2 B7 B8 B3 -37.3(2) . . . . ? B6 B7 B8 B3 -100.6(2) . . . . ? B11 B7 B8 B3 -138.0(2) . . . . ? I7 B7 B8 B3 110.3(2) . . . . ? B3 B7 B8 B11 138.0(2) . . . . ? B2 B7 B8 B11 100.7(2) . . . . ? B6 B7 B8 B11 37.4(2) . . . . ? I7 B7 B8 B11 -111.7(2) . . . . ? B3 B7 B8 B9 100.7(2) . . . . ? B2 B7 B8 B9 63.4(3) . . . . ? B6 B7 B8 B9 0.1(3) . . . . ? B11 B7 B8 B9 -37.3(2) . . . . ? I7 B7 B8 B9 -149.0(2) . . . . ? B3 B7 B8 I8 -106.9(2) . . . . ? B2 B7 B8 I8 -144.2(2) . . . . ? B6 B7 B8 I8 152.5(2) . . . . ? B11 B7 B8 I8 115.1(2) . . . . ? I7 B7 B8 I8 3.3(3) . . . . ? C1' B4 B8 B7 1.8(3) . . . . ? B5 B4 B8 B7 63.4(3) . . . . ? B9 B4 B8 B7 101.1(2) . . . . ? B3 B4 B8 B7 -37.4(2) . . . . ? I4 B4 B8 B7 -144.2(2) . . . . ? C1' B4 B8 B3 39.2(2) . . . . ? B5 B4 B8 B3 100.8(2) . . . . ? B9 B4 B8 B3 138.4(2) . . . . ? I4 B4 B8 B3 -106.9(2) . . . . ? C1' B4 B8 B11 -61.7(3) . . . . ? B5 B4 B8 B11 -0.1(3) . . . . ? B9 B4 B8 B11 37.5(2) . . . . ? B3 B4 B8 B11 -100.9(2) . . . . ? I4 B4 B8 B11 152.2(2) . . . . ? C1' B4 B8 B9 -99.2(2) . . . . ? B5 B4 B8 B9 -37.6(2) . . . . ? B3 B4 B8 B9 -138.4(2) . . . . ? I4 B4 B8 B9 114.7(2) . . . . ? C1' B4 B8 I8 148.10(19) . . . . ? B5 B4 B8 I8 -150.31(19) . . . . ? B9 B4 B8 I8 -112.7(2) . . . . ? B3 B4 B8 I8 108.9(2) . . . . ? I4 B4 B8 I8 2.0(3) . . . . ? C1' B3 B8 B7 98.8(2) . . . . ? B2 B3 B8 B7 37.2(2) . . . . ? B4 B3 B8 B7 138.0(2) . . . . ? I3 B3 B8 B7 -114.5(2) . . . . ? C1' B3 B8 B4 -39.23(19) . . . . ? B7 B3 B8 B4 -138.0(2) . . . . ? B2 B3 B8 B4 -100.8(2) . . . . ? I3 B3 B8 B4 107.4(2) . . . . ? C1' B3 B8 B11 61.2(3) . . . . ? B7 B3 B8 B11 -37.6(2) . . . . ? B2 B3 B8 B11 -0.4(3) . . . . ? B4 B3 B8 B11 100.4(2) . . . . ? I3 B3 B8 B11 -152.1(2) . . . . ? C1' B3 B8 B9 -2.2(3) . . . . ? B7 B3 B8 B9 -101.0(2) . . . . ? B2 B3 B8 B9 -63.8(3) . . . . ? B4 B3 B8 B9 37.0(2) . . . . ? I3 B3 B8 B9 144.5(2) . . . . ? C1' B3 B8 I8 -147.80(19) . . . . ? B7 B3 B8 I8 113.4(2) . . . . ? B2 B3 B8 I8 150.60(19) . . . . ? B4 B3 B8 I8 -108.6(2) . . . . ? I3 B3 B8 I8 -1.1(3) . . . . ? C1' B4 B9 B5 -39.7(2) . . . . ? B8 B4 B9 B5 -138.3(2) . . . . ? B3 B4 B9 B5 -100.9(2) . . . . ? I4 B4 B9 B5 108.7(2) . . . . ? C1' B4 B9 B10 -1.9(3) . . . . ? B5 B4 B9 B10 37.7(2) . . . . ? B8 B4 B9 B10 -100.5(2) . . . . ? B3 B4 B9 B10 -63.2(3) . . . . ? I4 B4 B9 B10 146.45(19) . . . . ? C1' B4 B9 B11 61.2(3) . . . . ? B5 B4 B9 B11 100.9(2) . . . . ? B8 B4 B9 B11 -37.36(19) . . . . ? B3 B4 B9 B11 0.0(3) . . . . ? I4 B4 B9 B11 -150.36(19) . . . . ? C1' B4 B9 B8 98.6(2) . . . . ? B5 B4 B9 B8 138.3(2) . . . . ? B3 B4 B9 B8 37.3(2) . . . . ? I4 B4 B9 B8 -113.0(2) . . . . ? C1' B4 B9 I9 -150.18(19) . . . . ? B5 B4 B9 I9 -110.5(2) . . . . ? B8 B4 B9 I9 111.2(2) . . . . ? B3 B4 B9 I9 148.56(19) . . . . ? I4 B4 B9 I9 -1.8(3) . . . . ? C1' B5 B9 B4 39.6(2) . . . . ? B10 B5 B9 B4 137.4(2) . . . . ? B1 B5 B9 B4 100.4(2) . . . . ? I5 B5 B9 B4 -107.8(2) . . . . ? C1' B5 B9 B10 -97.8(2) . . . . ? B4 B5 B9 B10 -137.4(2) . . . . ? B1 B5 B9 B10 -37.0(2) . . . . ? I5 B5 B9 B10 114.8(2) . . . . ? C1' B5 B9 B11 -60.4(3) . . . . ? B4 B5 B9 B11 -100.0(2) . . . . ? B10 B5 B9 B11 37.4(2) . . . . ? B1 B5 B9 B11 0.4(3) . . . . ? I5 B5 B9 B11 152.1(2) . . . . ? C1' B5 B9 B8 2.6(3) . . . . ? B4 B5 B9 B8 -37.0(2) . . . . ? B10 B5 B9 B8 100.4(2) . . . . ? B1 B5 B9 B8 63.4(3) . . . . ? I5 B5 B9 B8 -144.9(2) . . . . ? C1' B5 B9 I9 152.48(19) . . . . ? B4 B5 B9 I9 112.9(2) . . . . ? B10 B5 B9 I9 -109.7(2) . . . . ? B1 B5 B9 I9 -146.7(2) . . . . ? I5 B5 B9 I9 5.0(3) . . . . ? B7 B8 B9 B4 -100.5(2) . . . . ? B3 B8 B9 B4 -37.3(2) . . . . ? B11 B8 B9 B4 -137.9(2) . . . . ? I8 B8 B9 B4 106.9(2) . . . . ? B7 B8 B9 B5 -63.5(3) . . . . ? B4 B8 B9 B5 37.0(2) . . . . ? B3 B8 B9 B5 -0.3(3) . . . . ? B11 B8 B9 B5 -100.8(2) . . . . ? I8 B8 B9 B5 144.0(2) . . . . ? B7 B8 B9 B10 -0.5(3) . . . . ? B4 B8 B9 B10 100.0(2) . . . . ? B3 B8 B9 B10 62.7(3) . . . . ? B11 B8 B9 B10 -37.9(2) . . . . ? I8 B8 B9 B10 -153.04(19) . . . . ? B7 B8 B9 B11 37.4(2) . . . . ? B4 B8 B9 B11 137.9(2) . . . . ? B3 B8 B9 B11 100.6(2) . . . . ? I8 B8 B9 B11 -115.2(2) . . . . ? B7 B8 B9 I9 146.9(2) . . . . ? B4 B8 B9 I9 -112.6(2) . . . . ? B3 B8 B9 I9 -149.9(2) . . . . ? B11 B8 B9 I9 109.5(2) . . . . ? I8 B8 B9 I9 -5.7(3) . . . . ? C1' B1 B10 B5 39.53(19) . . . . ? B6 B1 B10 B5 138.2(2) . . . . ? B2 B1 B10 B5 101.2(2) . . . . ? I1 B1 B10 B5 -107.1(2) . . . . ? C1' B1 B10 B6 -98.6(2) . . . . ? B5 B1 B10 B6 -138.2(2) . . . . ? B2 B1 B10 B6 -36.9(2) . . . . ? I1 B1 B10 B6 114.7(2) . . . . ? C1' B1 B10 B9 2.2(3) . . . . ? B6 B1 B10 B9 100.8(2) . . . . ? B5 B1 B10 B9 -37.4(2) . . . . ? B2 B1 B10 B9 63.9(3) . . . . ? I1 B1 B10 B9 -144.5(2) . . . . ? C1' B1 B10 B11 -61.5(3) . . . . ? B6 B1 B10 B11 37.1(2) . . . . ? B5 B1 B10 B11 -101.0(2) . . . . ? B2 B1 B10 B11 0.2(3) . . . . ? I1 B1 B10 B11 151.82(19) . . . . ? C1' B1 B10 I10 148.41(19) . . . . ? B6 B1 B10 I10 -112.9(2) . . . . ? B5 B1 B10 I10 108.9(2) . . . . ? B2 B1 B10 I10 -149.88(19) . . . . ? I1 B1 B10 I10 1.7(3) . . . . ? C1' B5 B10 B1 -39.10(19) . . . . ? B4 B5 B10 B1 -100.3(2) . . . . ? B9 B5 B10 B1 -138.4(2) . . . . ? I5 B5 B10 B1 109.2(2) . . . . ? C1' B5 B10 B6 -1.6(3) . . . . ? B4 B5 B10 B6 -62.9(3) . . . . ? B9 B5 B10 B6 -100.9(2) . . . . ? B1 B5 B10 B6 37.5(2) . . . . ? I5 B5 B10 B6 146.6(2) . . . . ? C1' B5 B10 B9 99.3(2) . . . . ? B4 B5 B10 B9 38.0(2) . . . . ? B1 B5 B10 B9 138.4(2) . . . . ? I5 B5 B10 B9 -112.5(2) . . . . ? C1' B5 B10 B11 61.8(3) . . . . ? B4 B5 B10 B11 0.6(3) . . . . ? B9 B5 B10 B11 -37.4(2) . . . . ? B1 B5 B10 B11 100.9(2) . . . . ? I5 B5 B10 B11 -149.9(2) . . . . ? C1' B5 B10 I10 -148.95(18) . . . . ? B4 B5 B10 I10 149.80(19) . . . . ? B9 B5 B10 I10 111.8(2) . . . . ? B1 B5 B10 I10 -109.8(2) . . . . ? I5 B5 B10 I10 -0.7(3) . . . . ? B2 B6 B10 B1 37.2(2) . . . . ? B11 B6 B10 B1 138.4(2) . . . . ? B7 B6 B10 B1 100.7(2) . . . . ? I6 B6 B10 B1 -109.9(2) . . . . ? B1 B6 B10 B5 -37.7(2) . . . . ? B2 B6 B10 B5 -0.5(3) . . . . ? B11 B6 B10 B5 100.7(2) . . . . ? B7 B6 B10 B5 63.0(3) . . . . ? I6 B6 B10 B5 -147.62(19) . . . . ? B1 B6 B10 B9 -101.3(2) . . . . ? B2 B6 B10 B9 -64.1(3) . . . . ? B11 B6 B10 B9 37.2(2) . . . . ? B7 B6 B10 B9 -0.6(3) . . . . ? I6 B6 B10 B9 148.8(2) . . . . ? B1 B6 B10 B11 -138.4(2) . . . . ? B2 B6 B10 B11 -101.3(2) . . . . ? B7 B6 B10 B11 -37.7(2) . . . . ? I6 B6 B10 B11 111.6(2) . . . . ? B1 B6 B10 I10 108.2(2) . . . . ? B2 B6 B10 I10 145.39(19) . . . . ? B11 B6 B10 I10 -113.3(2) . . . . ? B7 B6 B10 I10 -151.06(19) . . . . ? I6 B6 B10 I10 -1.7(3) . . . . ? B4 B9 B10 B1 -0.1(3) . . . . ? B5 B9 B10 B1 37.6(2) . . . . ? B11 B9 B10 B1 -100.6(2) . . . . ? B8 B9 B10 B1 -62.9(3) . . . . ? I9 B9 B10 B1 149.09(19) . . . . ? B4 B9 B10 B5 -37.7(2) . . . . ? B11 B9 B10 B5 -138.2(2) . . . . ? B8 B9 B10 B5 -100.5(2) . . . . ? I9 B9 B10 B5 111.5(2) . . . . ? B4 B9 B10 B6 63.4(3) . . . . ? B5 B9 B10 B6 101.1(2) . . . . ? B11 B9 B10 B6 -37.1(2) . . . . ? B8 B9 B10 B6 0.7(3) . . . . ? I9 B9 B10 B6 -147.4(2) . . . . ? B4 B9 B10 B11 100.5(2) . . . . ? B5 B9 B10 B11 138.2(2) . . . . ? B8 B9 B10 B11 37.7(2) . . . . ? I9 B9 B10 B11 -110.3(2) . . . . ? B4 B9 B10 I10 -145.7(2) . . . . ? B5 B9 B10 I10 -108.0(2) . . . . ? B11 B9 B10 I10 113.8(2) . . . . ? B8 B9 B10 I10 151.55(19) . . . . ? I9 B9 B10 I10 3.5(3) . . . . ? B1 B6 B11 B8 -63.7(3) . . . . ? B2 B6 B11 B8 0.3(3) . . . . ? B10 B6 B11 B8 -100.7(2) . . . . ? B7 B6 B11 B8 37.1(2) . . . . ? I6 B6 B11 B8 147.5(2) . . . . ? B1 B6 B11 B7 -100.8(2) . . . . ? B2 B6 B11 B7 -36.9(2) . . . . ? B10 B6 B11 B7 -137.8(2) . . . . ? I6 B6 B11 B7 110.3(2) . . . . ? B1 B6 B11 B10 37.0(2) . . . . ? B2 B6 B11 B10 100.9(2) . . . . ? B7 B6 B11 B10 137.8(2) . . . . ? I6 B6 B11 B10 -111.9(2) . . . . ? B1 B6 B11 B9 0.0(3) . . . . ? B2 B6 B11 B9 64.0(3) . . . . ? B10 B6 B11 B9 -37.0(2) . . . . ? B7 B6 B11 B9 100.8(2) . . . . ? I6 B6 B11 B9 -148.8(2) . . . . ? B1 B6 B11 I11 145.8(2) . . . . ? B2 B6 B11 I11 -150.25(19) . . . . ? B10 B6 B11 I11 108.8(2) . . . . ? B7 B6 B11 I11 -113.4(2) . . . . ? I6 B6 B11 I11 -3.0(3) . . . . ? B7 B8 B11 B6 -37.3(2) . . . . ? B4 B8 B11 B6 63.7(3) . . . . ? B3 B8 B11 B6 0.1(3) . . . . ? B9 B8 B11 B6 101.1(2) . . . . ? I8 B8 B11 B6 -148.6(2) . . . . ? B4 B8 B11 B7 101.0(2) . . . . ? B3 B8 B11 B7 37.4(2) . . . . ? B9 B8 B11 B7 138.4(2) . . . . ? I8 B8 B11 B7 -111.3(2) . . . . ? B7 B8 B11 B10 -100.5(2) . . . . ? B4 B8 B11 B10 0.5(3) . . . . ? B3 B8 B11 B10 -63.1(3) . . . . ? B9 B8 B11 B10 37.9(2) . . . . ? I8 B8 B11 B10 148.2(2) . . . . ? B7 B8 B11 B9 -138.4(2) . . . . ? B4 B8 B11 B9 -37.4(2) . . . . ? B3 B8 B11 B9 -101.0(2) . . . . ? I8 B8 B11 B9 110.3(2) . . . . ? B7 B8 B11 I11 112.2(2) . . . . ? B4 B8 B11 I11 -146.8(2) . . . . ? B3 B8 B11 I11 149.6(2) . . . . ? B9 B8 B11 I11 -109.4(2) . . . . ? I8 B8 B11 I11 0.9(3) . . . . ? B3 B7 B11 B6 100.4(2) . . . . ? B8 B7 B11 B6 138.2(2) . . . . ? B2 B7 B11 B6 36.6(2) . . . . ? I7 B7 B11 B6 -111.5(2) . . . . ? B3 B7 B11 B8 -37.77(19) . . . . ? B2 B7 B11 B8 -101.5(2) . . . . ? B6 B7 B11 B8 -138.2(2) . . . . ? I7 B7 B11 B8 110.4(2) . . . . ? B3 B7 B11 B10 62.8(3) . . . . ? B8 B7 B11 B10 100.6(2) . . . . ? B2 B7 B11 B10 -1.0(3) . . . . ? B6 B7 B11 B10 -37.6(2) . . . . ? I7 B7 B11 B10 -149.05(19) . . . . ? B3 B7 B11 B9 -0.4(3) . . . . ? B8 B7 B11 B9 37.37(19) . . . . ? B2 B7 B11 B9 -64.2(3) . . . . ? B6 B7 B11 B9 -100.8(2) . . . . ? I7 B7 B11 B9 147.75(19) . . . . ? B3 B7 B11 I11 -150.29(19) . . . . ? B8 B7 B11 I11 -112.5(2) . . . . ? B2 B7 B11 I11 145.95(19) . . . . ? B6 B7 B11 I11 109.3(2) . . . . ? I7 B7 B11 I11 -2.1(3) . . . . ? B1 B10 B11 B6 -37.2(2) . . . . ? B5 B10 B11 B6 -101.2(2) . . . . ? B9 B10 B11 B6 -138.6(2) . . . . ? I10 B10 B11 B6 111.4(2) . . . . ? B1 B10 B11 B8 63.4(3) . . . . ? B5 B10 B11 B8 -0.6(3) . . . . ? B6 B10 B11 B8 100.5(2) . . . . ? B9 B10 B11 B8 -38.1(2) . . . . ? I10 B10 B11 B8 -148.1(2) . . . . ? B1 B10 B11 B7 0.5(3) . . . . ? B5 B10 B11 B7 -63.5(3) . . . . ? B6 B10 B11 B7 37.6(2) . . . . ? B9 B10 B11 B7 -100.9(2) . . . . ? I10 B10 B11 B7 149.0(2) . . . . ? B1 B10 B11 B9 101.4(2) . . . . ? B5 B10 B11 B9 37.4(2) . . . . ? B6 B10 B11 B9 138.6(2) . . . . ? I10 B10 B11 B9 -110.0(2) . . . . ? B1 B10 B11 I11 -147.89(19) . . . . ? B5 B10 B11 I11 148.11(19) . . . . ? B6 B10 B11 I11 -110.7(2) . . . . ? B9 B10 B11 I11 110.7(2) . . . . ? I10 B10 B11 I11 0.7(3) . . . . ? B4 B9 B11 B6 -63.2(3) . . . . ? B5 B9 B11 B6 -0.2(3) . . . . ? B10 B9 B11 B6 37.0(2) . . . . ? B8 B9 B11 B6 -100.5(2) . . . . ? I9 B9 B11 B6 147.3(2) . . . . ? B4 B9 B11 B8 37.31(19) . . . . ? B5 B9 B11 B8 100.2(2) . . . . ? B10 B9 B11 B8 137.5(2) . . . . ? I9 B9 B11 B8 -112.2(2) . . . . ? B4 B9 B11 B7 0.3(3) . . . . ? B5 B9 B11 B7 63.2(3) . . . . ? B10 B9 B11 B7 100.4(2) . . . . ? B8 B9 B11 B7 -37.1(2) . . . . ? I9 B9 B11 B7 -149.29(19) . . . . ? B4 B9 B11 B10 -100.2(2) . . . . ? B5 B9 B11 B10 -37.2(2) . . . . ? B8 B9 B11 B10 -137.5(2) . . . . ? I9 B9 B11 B10 110.3(2) . . . . ? B4 B9 B11 I11 151.05(19) . . . . ? B5 B9 B11 I11 -146.0(2) . . . . ? B10 B9 B11 I11 -108.8(2) . . . . ? B8 B9 B11 I11 113.7(2) . . . . ? I9 B9 B11 I11 1.5(3) . . . . ? _diffrn_measured_fraction_theta_max 0.968 _diffrn_reflns_theta_full 36.32 _diffrn_measured_fraction_theta_full 0.968 _refine_diff_density_max 2.004 _refine_diff_density_min -1.513 _refine_diff_density_rms 0.248 # Attachment 'cr185r_0m_revised.cif' data_cr185r_0m _database_code_depnum_ccdc_archive 'CCDC 629488' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C21 H12 B11 Cl11 F6' _chemical_formula_weight 887.17 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M P2(1)2(1)2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 12.0604(4) _cell_length_b 14.3581(5) _cell_length_c 20.1013(7) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3480.8(2) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 8297 _cell_measurement_theta_min 2.21 _cell_measurement_theta_max 26.46 _exptl_crystal_description 'prism frag' _exptl_crystal_colour red _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.693 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1736 _exptl_absorpt_coefficient_mu 0.930 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8648 _exptl_absorpt_correction_T_max 0.9055 _exptl_absorpt_process_details 'Bruker SADABS' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 55666 _diffrn_reflns_av_R_equivalents 0.0707 _diffrn_reflns_av_sigmaI/netI 0.0557 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.74 _diffrn_reflns_theta_max 30.51 _reflns_number_total 10625 _reflns_number_gt 8754 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _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^)+(0.0340P)^2^+0.6453P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.02(4) _refine_ls_number_reflns 10625 _refine_ls_number_parameters 456 _refine_ls_number_restraints 11 _refine_ls_R_factor_all 0.0606 _refine_ls_R_factor_gt 0.0452 _refine_ls_wR_factor_ref 0.0878 _refine_ls_wR_factor_gt 0.0817 _refine_ls_goodness_of_fit_ref 1.029 _refine_ls_restrained_S_all 1.029 _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 C1 C 0.6511(2) 0.53933(18) 0.00909(13) 0.0171(5) Uani 1 1 d D . . H1 H 0.5823(8) 0.5494(5) -0.0141(4) 0.021 Uiso 1 1 d D . . B2 B 0.6876(3) 0.4280(2) 0.02923(16) 0.0184(6) Uani 1 1 d D . . B3 B 0.6437(2) 0.5086(2) 0.09173(15) 0.0185(6) Uani 1 1 d D . . B4 B 0.6891(3) 0.6229(2) 0.06641(16) 0.0188(6) Uani 1 1 d D . . B5 B 0.7604(3) 0.61102(18) -0.01091(13) 0.0181(5) Uani 1 1 d D . . B6 B 0.7594(3) 0.49067(19) -0.03424(13) 0.0186(5) Uani 1 1 d D . . B7 B 0.8352(2) 0.4278(2) 0.02732(17) 0.0194(7) Uani 1 1 d . . . B8 B 0.7628(3) 0.43855(19) 0.10512(14) 0.0189(6) Uani 1 1 d . . . B9 B 0.7632(3) 0.56025(19) 0.12811(13) 0.0175(5) Uani 1 1 d . . . B10 B 0.8358(2) 0.6230(2) 0.06428(15) 0.0155(6) Uani 1 1 d . . . B11 B 0.8796(2) 0.5414(2) 0.00205(16) 0.0171(6) Uani 1 1 d . . . B12 B 0.8819(2) 0.5094(2) 0.08828(16) 0.0178(6) Uani 1 1 d . . . Cl1 Cl 0.60127(6) 0.33314(5) 0.00762(4) 0.02996(17) Uani 1 1 d . . . Cl2 Cl 0.51602(5) 0.49384(5) 0.13270(4) 0.02784(16) Uani 1 1 d . . . Cl3 Cl 0.60354(6) 0.72073(5) 0.08060(4) 0.03117(18) Uani 1 1 d . . . Cl4 Cl 0.74264(7) 0.69714(5) -0.07290(3) 0.03024(15) Uani 1 1 d . . . Cl5 Cl 0.74810(7) 0.45801(5) -0.11854(3) 0.03204(16) Uani 1 1 d . . . Cl6 Cl 0.91069(6) 0.32606(5) 0.00588(5) 0.03221(19) Uani 1 1 d . . . Cl7 Cl 0.76190(6) 0.34811(5) 0.16506(4) 0.03109(16) Uani 1 1 d . . . Cl8 Cl 0.76273(7) 0.59664(5) 0.21238(3) 0.03200(16) Uani 1 1 d . . . Cl9 Cl 0.91585(6) 0.72433(5) 0.08156(4) 0.02540(15) Uani 1 1 d . . . Cl10 Cl 1.00218(6) 0.55939(5) -0.04507(4) 0.02633(15) Uani 1 1 d . . . Cl11 Cl 1.00880(5) 0.49347(5) 0.13185(4) 0.02852(16) Uani 1 1 d . . . C1' C 0.2525(2) 0.47147(16) -0.15350(11) 0.0182(5) Uani 1 1 d . . . C2' C 0.3093(2) 0.54324(18) -0.19208(13) 0.0179(5) Uani 1 1 d . . . C3' C 0.2539(2) 0.59515(16) -0.24131(11) 0.0189(5) Uani 1 1 d . . . C4' C 0.3058(2) 0.66667(18) -0.27420(13) 0.0196(5) Uani 1 1 d . . . C5' C 0.4152(2) 0.69142(19) -0.26283(13) 0.0197(5) Uani 1 1 d . . . C6' C 0.4702(2) 0.6395(2) -0.21481(14) 0.0209(6) Uani 1 1 d . . . C7' C 0.4201(2) 0.5694(2) -0.18014(13) 0.0205(5) Uani 1 1 d . . . C8' C 0.4707(2) 0.7689(2) -0.29973(15) 0.0291(7) Uani 1 1 d . . . H8'A H 0.4146 0.8063 -0.3228 0.044 Uiso 1 1 calc R . . H8'B H 0.5226 0.7429 -0.3323 0.044 Uiso 1 1 calc R . . H8'C H 0.5111 0.8084 -0.2683 0.044 Uiso 1 1 calc R . . C9' C 0.2635(2) 0.47076(16) -0.08255(12) 0.0178(5) Uani 1 1 d . . . C10' C 0.2838(2) 0.55482(18) -0.04797(13) 0.0196(5) Uani 1 1 d . . . H10A H 0.2967 0.6105 -0.0723 0.023 Uiso 1 1 calc R . . C11' C 0.2851(2) 0.55706(19) 0.01987(13) 0.0198(5) Uani 1 1 d . . . H11A H 0.2972 0.6137 0.0433 0.024 Uiso 1 1 calc R . . C12' C 0.2682(2) 0.47390(18) 0.05360(12) 0.0191(5) Uani 1 1 d . . . C13' C 0.2531(3) 0.38919(17) 0.02277(12) 0.0227(5) Uani 1 1 d . . . H13A H 0.2447 0.3337 0.0480 0.027 Uiso 1 1 calc R . . C14' C 0.2507(2) 0.38730(16) -0.04575(12) 0.0217(5) Uani 1 1 d . . . H14A H 0.2403 0.3299 -0.0684 0.026 Uiso 1 1 calc R . . C15' C 0.1814(2) 0.40532(18) -0.18636(13) 0.0190(5) Uani 1 1 d . A . C16' C 0.0868(2) 0.36973(19) -0.15371(14) 0.0239(6) Uani 1 1 d . . . H16A H 0.0699 0.3893 -0.1097 0.029 Uiso 1 1 calc R . . C17' C 0.0188(3) 0.3066(2) -0.18545(15) 0.0290(7) Uani 1 1 d . A . H17A H -0.0454 0.2829 -0.1639 0.035 Uiso 1 1 calc R . . C18' C 0.0457(3) 0.2788(2) -0.24872(16) 0.0352(8) Uani 1 1 d . . . H18A H -0.0009 0.2346 -0.2701 0.042 Uiso 0.235(4) 1 calc PR A 2 C19' C 0.1366(3) 0.3114(2) -0.28272(14) 0.0321(7) Uani 1 1 d . A . H19A H 0.1528 0.2900 -0.3264 0.039 Uiso 1 1 calc R . . C20' C 0.2037(3) 0.3759(2) -0.25207(14) 0.0258(6) Uani 1 1 d . . . H20A H 0.2655 0.4010 -0.2753 0.031 Uiso 0.765(4) 1 calc PR A 1 F1' F 0.14783(13) 0.57731(11) -0.25441(8) 0.0257(4) Uani 1 1 d . . . F2' F 0.24627(14) 0.71487(10) -0.31963(7) 0.0262(3) Uani 1 1 d . . . F3' F 0.57630(13) 0.65960(13) -0.20104(9) 0.0326(4) Uani 1 1 d . . . F4' F 0.47977(13) 0.52153(12) -0.13506(8) 0.0292(4) Uani 1 1 d . . . F5' F 0.26716(13) 0.47654(11) 0.12044(7) 0.0248(3) Uani 1 1 d . . . F6' F -0.0131(2) 0.21513(18) -0.28002(12) 0.0491(9) Uani 0.765(4) 1 d P A 1 F6D F 0.2906(5) 0.3900(5) -0.2808(3) 0.023(2) Uani 0.235(4) 1 d P 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 0.0155(12) 0.0171(13) 0.0188(13) 0.0011(11) -0.0024(10) -0.0003(10) B2 0.0199(14) 0.0124(14) 0.0230(16) -0.0007(12) 0.0013(12) -0.0014(11) B3 0.0168(13) 0.0203(15) 0.0184(15) 0.0004(13) 0.0026(11) 0.0001(12) B4 0.0202(15) 0.0142(14) 0.0220(16) -0.0015(12) 0.0001(12) 0.0027(11) B5 0.0192(14) 0.0163(12) 0.0189(13) 0.0032(10) -0.0011(13) -0.0003(12) B6 0.0206(14) 0.0170(12) 0.0182(13) -0.0033(10) 0.0033(12) 0.0012(13) B7 0.0146(14) 0.0132(14) 0.0305(18) 0.0015(13) 0.0028(12) -0.0015(11) B8 0.0173(14) 0.0151(12) 0.0242(14) 0.0063(11) -0.0004(12) 0.0006(12) B9 0.0180(14) 0.0196(13) 0.0150(12) 0.0004(10) -0.0023(12) 0.0006(12) B10 0.0174(14) 0.0129(14) 0.0163(15) -0.0020(11) -0.0012(11) -0.0003(11) B11 0.0138(13) 0.0145(14) 0.0230(16) -0.0005(12) 0.0044(11) -0.0007(10) B12 0.0120(13) 0.0174(15) 0.0239(16) 0.0036(13) 0.0008(11) -0.0008(11) Cl1 0.0245(3) 0.0219(4) 0.0435(5) -0.0045(3) 0.0000(3) -0.0108(3) Cl2 0.0160(3) 0.0372(4) 0.0303(4) 0.0024(3) 0.0067(3) 0.0001(3) Cl3 0.0294(4) 0.0222(4) 0.0419(5) -0.0027(3) 0.0039(3) 0.0125(3) Cl4 0.0391(4) 0.0256(3) 0.0260(3) 0.0123(3) -0.0058(3) -0.0020(3) Cl5 0.0352(4) 0.0404(4) 0.0205(3) -0.0121(3) 0.0014(3) -0.0076(4) Cl6 0.0260(3) 0.0135(3) 0.0571(5) -0.0026(3) 0.0110(3) 0.0045(3) Cl7 0.0277(4) 0.0274(3) 0.0381(4) 0.0198(3) -0.0017(3) -0.0016(3) Cl8 0.0365(4) 0.0434(4) 0.0161(3) -0.0046(3) 0.0009(3) -0.0059(4) Cl9 0.0286(4) 0.0162(3) 0.0314(4) -0.0038(3) -0.0024(3) -0.0059(3) Cl10 0.0221(3) 0.0231(3) 0.0338(4) -0.0020(3) 0.0114(3) -0.0048(3) Cl11 0.0163(3) 0.0329(4) 0.0364(4) 0.0105(3) -0.0079(3) -0.0007(3) C1' 0.0183(12) 0.0169(11) 0.0194(11) -0.0015(9) 0.0004(11) 0.0033(11) C2' 0.0205(13) 0.0181(13) 0.0151(12) -0.0017(10) 0.0001(10) 0.0025(10) C3' 0.0189(13) 0.0198(11) 0.0180(11) -0.0018(9) -0.0022(11) -0.0003(11) C4' 0.0265(14) 0.0183(13) 0.0141(12) 0.0002(10) -0.0004(10) 0.0065(11) C5' 0.0209(13) 0.0193(13) 0.0189(13) -0.0043(10) 0.0051(10) -0.0008(11) C6' 0.0153(13) 0.0268(14) 0.0205(14) -0.0059(11) 0.0006(10) -0.0015(11) C7' 0.0207(13) 0.0263(14) 0.0145(12) -0.0010(11) -0.0041(10) 0.0051(11) C8' 0.0272(16) 0.0264(15) 0.0336(17) 0.0046(13) 0.0091(13) -0.0010(13) C9' 0.0198(12) 0.0180(11) 0.0157(11) -0.0018(9) 0.0024(11) 0.0024(10) C10' 0.0219(14) 0.0163(12) 0.0205(13) 0.0022(10) 0.0026(10) 0.0001(10) C11' 0.0192(13) 0.0201(13) 0.0201(12) -0.0079(10) 0.0005(10) -0.0018(10) C12' 0.0140(12) 0.0283(13) 0.0151(11) -0.0011(10) -0.0005(10) -0.0005(11) C13' 0.0293(15) 0.0185(11) 0.0202(12) 0.0037(9) -0.0013(13) -0.0009(13) C14' 0.0252(14) 0.0175(11) 0.0223(12) -0.0014(9) -0.0006(13) -0.0013(12) C15' 0.0250(14) 0.0178(13) 0.0142(12) -0.0015(10) -0.0041(10) 0.0029(11) C16' 0.0285(15) 0.0239(14) 0.0192(14) -0.0016(11) 0.0002(11) 0.0007(12) C17' 0.0338(16) 0.0262(15) 0.0270(16) 0.0043(13) -0.0057(13) -0.0087(13) C18' 0.054(2) 0.0201(15) 0.0311(17) -0.0011(13) -0.0170(16) -0.0058(14) C19' 0.055(2) 0.0253(16) 0.0161(14) -0.0061(12) -0.0048(14) 0.0078(15) C20' 0.0305(16) 0.0267(15) 0.0201(14) 0.0016(12) -0.0007(12) 0.0069(12) F1' 0.0199(8) 0.0291(9) 0.0282(9) 0.0067(7) -0.0063(7) 0.0000(7) F2' 0.0284(8) 0.0240(7) 0.0262(8) 0.0074(6) -0.0036(8) 0.0033(8) F3' 0.0181(8) 0.0474(11) 0.0324(10) 0.0034(8) 0.0010(7) -0.0039(8) F4' 0.0201(8) 0.0434(10) 0.0242(8) 0.0093(8) -0.0059(7) 0.0039(7) F5' 0.0241(8) 0.0347(8) 0.0157(7) -0.0009(6) 0.0004(6) -0.0031(7) F6' 0.077(2) 0.0370(15) 0.0335(14) -0.0008(12) -0.0158(14) -0.0310(15) F6D 0.018(4) 0.026(4) 0.025(4) -0.007(3) 0.001(3) -0.002(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 B2 1.706(4) . ? C1 B6 1.719(4) . ? C1 B5 1.720(4) . ? C1 B3 1.721(4) . ? C1 B4 1.726(4) . ? B2 Cl1 1.769(3) . ? B2 B7 1.781(4) . ? B2 B8 1.781(4) . ? B2 B6 1.785(4) . ? B2 B3 1.788(4) . ? B3 Cl2 1.759(3) . ? B3 B8 1.774(4) . ? B3 B9 1.779(4) . ? B3 B4 1.804(4) . ? B4 Cl3 1.766(3) . ? B4 B10 1.769(4) . ? B4 B9 1.774(4) . ? B4 B5 1.784(4) . ? B5 Cl4 1.769(3) . ? B5 B11 1.770(4) . ? B5 B10 1.772(4) . ? B5 B6 1.791(4) . ? B6 Cl5 1.763(3) . ? B6 B11 1.779(4) . ? B6 B7 1.784(4) . ? B7 Cl6 1.774(3) . ? B7 B12 1.787(4) . ? B7 B11 1.791(4) . ? B7 B8 1.798(4) . ? B8 Cl7 1.771(3) . ? B8 B12 1.792(4) . ? B8 B9 1.808(4) . ? B9 Cl8 1.773(3) . ? B9 B10 1.795(4) . ? B9 B12 1.796(4) . ? B10 Cl9 1.781(3) . ? B10 B12 1.789(4) . ? B10 B11 1.793(4) . ? B11 Cl10 1.774(3) . ? B11 B12 1.793(4) . ? B12 Cl11 1.778(3) . ? C1' C9' 1.433(3) . ? C1' C15' 1.440(4) . ? C1' C2' 1.460(4) . ? C2' C3' 1.408(3) . ? C2' C7' 1.409(4) . ? C3' F1' 1.331(3) . ? C3' C4' 1.373(4) . ? C4' F2' 1.352(3) . ? C4' C5' 1.385(4) . ? C5' C6' 1.389(4) . ? C5' C8' 1.495(4) . ? C6' F3' 1.340(3) . ? C6' C7' 1.366(4) . ? C7' F4' 1.346(3) . ? C9' C10' 1.414(3) . ? C9' C14' 1.417(3) . ? C10' C11' 1.364(4) . ? C11' C12' 1.388(4) . ? C12' F5' 1.344(3) . ? C12' C13' 1.377(3) . ? C13' C14' 1.378(3) . ? C15' C16' 1.412(4) . ? C15' C20' 1.412(4) . ? C16' C17' 1.379(4) . ? C17' C18' 1.372(4) . ? C18' F6' 1.316(4) . ? C18' C19' 1.375(5) . ? C19' C20' 1.375(4) . ? C20' F6D 1.214(7) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag B2 C1 B6 62.83(17) . . ? B2 C1 B5 114.7(2) . . ? B6 C1 B5 62.76(16) . . ? B2 C1 B3 62.88(17) . . ? B6 C1 B3 115.1(2) . . ? B5 C1 B3 114.8(2) . . ? B2 C1 B4 115.1(2) . . ? B6 C1 B4 114.8(2) . . ? B5 C1 B4 62.38(17) . . ? B3 C1 B4 63.12(17) . . ? C1 B2 Cl1 120.75(19) . . ? C1 B2 B7 104.8(2) . . ? Cl1 B2 B7 125.6(2) . . ? C1 B2 B8 104.8(2) . . ? Cl1 B2 B8 125.1(2) . . ? B7 B2 B8 60.62(19) . . ? C1 B2 B6 58.93(16) . . ? Cl1 B2 B6 119.9(2) . . ? B7 B2 B6 60.04(18) . . ? B8 B2 B6 108.8(2) . . ? C1 B2 B3 58.97(16) . . ? Cl1 B2 B3 119.8(2) . . ? B7 B2 B3 108.2(2) . . ? B8 B2 B3 59.62(17) . . ? B6 B2 B3 108.7(2) . . ? C1 B3 Cl2 121.88(19) . . ? C1 B3 B8 104.5(2) . . ? Cl2 B3 B8 124.7(2) . . ? C1 B3 B9 104.3(2) . . ? Cl2 B3 B9 124.6(2) . . ? B8 B3 B9 61.16(16) . . ? C1 B3 B2 58.15(16) . . ? Cl2 B3 B2 120.7(2) . . ? B8 B3 B2 60.01(17) . . ? B9 B3 B2 108.6(2) . . ? C1 B3 B4 58.56(16) . . ? Cl2 B3 B4 120.5(2) . . ? B8 B3 B4 108.2(2) . . ? B9 B3 B4 59.35(17) . . ? B2 B3 B4 107.5(2) . . ? C1 B4 Cl3 120.4(2) . . ? C1 B4 B10 104.5(2) . . ? Cl3 B4 B10 126.0(2) . . ? C1 B4 B9 104.3(2) . . ? Cl3 B4 B9 125.8(2) . . ? B10 B4 B9 60.88(18) . . ? C1 B4 B5 58.65(16) . . ? Cl3 B4 B5 119.9(2) . . ? B10 B4 B5 59.82(18) . . ? B9 B4 B5 108.5(2) . . ? C1 B4 B3 58.32(16) . . ? Cl3 B4 B3 120.0(2) . . ? B10 B4 B3 108.1(2) . . ? B9 B4 B3 59.61(17) . . ? B5 B4 B3 107.7(2) . . ? C1 B5 Cl4 119.37(19) . . ? C1 B5 B11 104.50(18) . . ? Cl4 B5 B11 126.6(2) . . ? C1 B5 B10 104.58(19) . . ? Cl4 B5 B10 126.54(18) . . ? B11 B5 B10 60.82(17) . . ? C1 B5 B4 58.97(16) . . ? Cl4 B5 B4 119.24(19) . . ? B11 B5 B4 108.5(2) . . ? B10 B5 B4 59.67(16) . . ? C1 B5 B6 58.59(15) . . ? Cl4 B5 B6 119.30(17) . . ? B11 B5 B6 59.94(17) . . ? B10 B5 B6 108.67(19) . . ? B4 B5 B6 108.52(19) . . ? C1 B6 Cl5 122.4(2) . . ? C1 B6 B11 104.18(18) . . ? Cl5 B6 B11 124.5(2) . . ? C1 B6 B7 104.12(19) . . ? Cl5 B6 B7 124.86(19) . . ? B11 B6 B7 60.36(17) . . ? C1 B6 B2 58.25(16) . . ? Cl5 B6 B2 121.01(19) . . ? B11 B6 B2 108.0(2) . . ? B7 B6 B2 59.86(16) . . ? C1 B6 B5 58.65(15) . . ? Cl5 B6 B5 120.58(18) . . ? B11 B6 B5 59.47(16) . . ? B7 B6 B5 107.68(19) . . ? B2 B6 B5 107.58(19) . . ? Cl6 B7 B2 121.3(2) . . ? Cl6 B7 B6 120.7(2) . . ? B2 B7 B6 60.10(18) . . ? Cl6 B7 B12 123.0(2) . . ? B2 B7 B12 107.4(2) . . ? B6 B7 B12 107.8(2) . . ? Cl6 B7 B11 121.87(19) . . ? B2 B7 B11 107.6(2) . . ? B6 B7 B11 59.68(17) . . ? B12 B7 B11 60.16(17) . . ? Cl6 B7 B8 122.1(2) . . ? B2 B7 B8 59.70(18) . . ? B6 B7 B8 108.1(2) . . ? B12 B7 B8 59.99(17) . . ? B11 B7 B8 108.3(2) . . ? Cl7 B8 B3 120.89(19) . . ? Cl7 B8 B2 121.13(19) . . ? B3 B8 B2 60.37(17) . . ? Cl7 B8 B12 123.4(2) . . ? B3 B8 B12 107.38(18) . . ? B2 B8 B12 107.1(2) . . ? Cl7 B8 B7 122.11(19) . . ? B3 B8 B7 108.07(19) . . ? B2 B8 B7 59.68(16) . . ? B12 B8 B7 59.70(17) . . ? Cl7 B8 B9 122.33(18) . . ? B3 B8 B9 59.53(17) . . ? B2 B8 B9 107.58(19) . . ? B12 B8 B9 59.84(17) . . ? B7 B8 B9 107.73(19) . . ? Cl8 B9 B4 121.13(19) . . ? Cl8 B9 B3 120.88(19) . . ? B4 B9 B3 61.04(17) . . ? Cl8 B9 B10 122.46(19) . . ? B4 B9 B10 59.43(15) . . ? B3 B9 B10 108.09(19) . . ? Cl8 B9 B12 123.27(19) . . ? B4 B9 B12 107.2(2) . . ? B3 B9 B12 107.05(19) . . ? B10 B9 B12 59.77(16) . . ? Cl8 B9 B8 121.95(18) . . ? B4 B9 B8 108.08(19) . . ? B3 B9 B8 59.31(17) . . ? B10 B9 B8 107.66(19) . . ? B12 B9 B8 59.65(16) . . ? B4 B10 B5 60.51(18) . . ? B4 B10 Cl9 122.5(2) . . ? B5 B10 Cl9 121.58(19) . . ? B4 B10 B12 107.7(2) . . ? B5 B10 B12 107.53(19) . . ? Cl9 B10 B12 121.57(19) . . ? B4 B10 B11 108.2(2) . . ? B5 B10 B11 59.54(16) . . ? Cl9 B10 B11 120.64(19) . . ? B12 B10 B11 60.08(17) . . ? B4 B10 B9 59.69(18) . . ? B5 B10 B9 108.1(2) . . ? Cl9 B10 B9 122.33(19) . . ? B12 B10 B9 60.12(16) . . ? B11 B10 B9 108.4(2) . . ? B5 B11 Cl10 121.1(2) . . ? B5 B11 B6 60.59(16) . . ? Cl10 B11 B6 121.3(2) . . ? B5 B11 B7 108.25(19) . . ? Cl10 B11 B7 122.19(19) . . ? B6 B11 B7 59.96(16) . . ? B5 B11 B10 59.64(16) . . ? Cl10 B11 B10 121.56(19) . . ? B6 B11 B10 108.25(19) . . ? B7 B11 B10 108.0(2) . . ? B5 B11 B12 107.4(2) . . ? Cl10 B11 B12 122.71(19) . . ? B6 B11 B12 107.7(2) . . ? B7 B11 B12 59.79(17) . . ? B10 B11 B12 59.85(17) . . ? Cl11 B12 B7 121.6(2) . . ? Cl11 B12 B10 121.18(19) . . ? B7 B12 B10 108.4(2) . . ? Cl11 B12 B8 121.57(19) . . ? B7 B12 B8 60.31(17) . . ? B10 B12 B8 108.60(19) . . ? Cl11 B12 B11 121.49(18) . . ? B7 B12 B11 60.04(17) . . ? B10 B12 B11 60.06(16) . . ? B8 B12 B11 108.4(2) . . ? Cl11 B12 B9 121.3(2) . . ? B7 B12 B9 108.75(19) . . ? B10 B12 B9 60.10(16) . . ? B8 B12 B9 60.51(16) . . ? B11 B12 B9 108.3(2) . . ? C9' C1' C15' 120.5(2) . . ? C9' C1' C2' 119.3(2) . . ? C15' C1' C2' 120.1(2) . . ? C3' C2' C7' 115.4(2) . . ? C3' C2' C1' 121.6(2) . . ? C7' C2' C1' 122.9(2) . . ? F1' C3' C4' 119.2(2) . . ? F1' C3' C2' 119.6(2) . . ? C4' C3' C2' 121.2(2) . . ? F2' C4' C3' 117.8(2) . . ? F2' C4' C5' 119.1(2) . . ? C3' C4' C5' 123.2(2) . . ? C4' C5' C6' 115.6(2) . . ? C4' C5' C8' 122.4(3) . . ? C6' C5' C8' 122.0(3) . . ? F3' C6' C7' 118.4(2) . . ? F3' C6' C5' 119.0(2) . . ? C7' C6' C5' 122.6(2) . . ? F4' C7' C6' 118.9(2) . . ? F4' C7' C2' 119.1(2) . . ? C6' C7' C2' 122.0(2) . . ? C10' C9' C14' 119.0(2) . . ? C10' C9' C1' 120.0(2) . . ? C14' C9' C1' 121.0(2) . . ? C11' C10' C9' 120.9(2) . . ? C10' C11' C12' 117.8(2) . . ? F5' C12' C13' 118.3(2) . . ? F5' C12' C11' 117.7(2) . . ? C13' C12' C11' 124.0(2) . . ? C12' C13' C14' 118.0(2) . . ? C13' C14' C9' 120.2(2) . . ? C16' C15' C20' 118.7(3) . . ? C16' C15' C1' 120.4(2) . . ? C20' C15' C1' 120.8(3) . . ? C17' C16' C15' 120.2(3) . . ? C18' C17' C16' 118.7(3) . . ? F6' C18' C17' 121.2(3) . . ? F6' C18' C19' 115.4(3) . . ? C17' C18' C19' 123.4(3) . . ? C18' C19' C20' 118.4(3) . . ? F6D C20' C19' 114.0(4) . . ? F6D C20' C15' 124.0(4) . . ? C19' C20' C15' 120.6(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 B6 C1 B2 Cl1 -108.6(2) . . . . ? B5 C1 B2 Cl1 -145.2(2) . . . . ? B3 C1 B2 Cl1 108.4(2) . . . . ? B4 C1 B2 Cl1 145.2(2) . . . . ? B6 C1 B2 B7 40.4(2) . . . . ? B5 C1 B2 B7 3.8(3) . . . . ? B3 C1 B2 B7 -102.6(2) . . . . ? B4 C1 B2 B7 -65.9(3) . . . . ? B6 C1 B2 B8 103.3(2) . . . . ? B5 C1 B2 B8 66.7(3) . . . . ? B3 C1 B2 B8 -39.72(19) . . . . ? B4 C1 B2 B8 -3.0(3) . . . . ? B5 C1 B2 B6 -36.6(2) . . . . ? B3 C1 B2 B6 -143.0(2) . . . . ? B4 C1 B2 B6 -106.2(2) . . . . ? B6 C1 B2 B3 143.0(2) . . . . ? B5 C1 B2 B3 106.4(2) . . . . ? B4 C1 B2 B3 36.8(2) . . . . ? B2 C1 B3 Cl2 -108.7(2) . . . . ? B6 C1 B3 Cl2 -145.0(2) . . . . ? B5 C1 B3 Cl2 144.9(2) . . . . ? B4 C1 B3 Cl2 108.7(2) . . . . ? B2 C1 B3 B8 39.84(19) . . . . ? B6 C1 B3 B8 3.6(3) . . . . ? B5 C1 B3 B8 -66.5(3) . . . . ? B4 C1 B3 B8 -102.7(2) . . . . ? B2 C1 B3 B9 103.2(2) . . . . ? B6 C1 B3 B9 67.0(3) . . . . ? B5 C1 B3 B9 -3.1(3) . . . . ? B4 C1 B3 B9 -39.38(19) . . . . ? B6 C1 B3 B2 -36.2(2) . . . . ? B5 C1 B3 B2 -106.3(2) . . . . ? B4 C1 B3 B2 -142.6(2) . . . . ? B2 C1 B3 B4 142.6(2) . . . . ? B6 C1 B3 B4 106.4(2) . . . . ? B5 C1 B3 B4 36.3(2) . . . . ? Cl1 B2 B3 C1 -110.1(2) . . . . ? B7 B2 B3 C1 96.6(2) . . . . ? B8 B2 B3 C1 134.3(2) . . . . ? B6 B2 B3 C1 32.95(19) . . . . ? C1 B2 B3 Cl2 110.8(2) . . . . ? Cl1 B2 B3 Cl2 0.7(3) . . . . ? B7 B2 B3 Cl2 -152.6(2) . . . . ? B8 B2 B3 Cl2 -115.0(2) . . . . ? B6 B2 B3 Cl2 143.7(2) . . . . ? C1 B2 B3 B8 -134.3(2) . . . . ? Cl1 B2 B3 B8 115.7(2) . . . . ? B7 B2 B3 B8 -37.6(2) . . . . ? B6 B2 B3 B8 -101.3(2) . . . . ? C1 B2 B3 B9 -95.7(2) . . . . ? Cl1 B2 B3 B9 154.3(2) . . . . ? B7 B2 B3 B9 0.9(3) . . . . ? B8 B2 B3 B9 38.59(19) . . . . ? B6 B2 B3 B9 -62.7(3) . . . . ? C1 B2 B3 B4 -32.92(18) . . . . ? Cl1 B2 B3 B4 -143.0(2) . . . . ? B7 B2 B3 B4 63.7(3) . . . . ? B8 B2 B3 B4 101.3(2) . . . . ? B6 B2 B3 B4 0.0(3) . . . . ? B2 C1 B4 Cl3 -145.4(2) . . . . ? B6 C1 B4 Cl3 144.5(2) . . . . ? B5 C1 B4 Cl3 108.6(2) . . . . ? B3 C1 B4 Cl3 -108.7(2) . . . . ? B2 C1 B4 B10 65.9(3) . . . . ? B6 C1 B4 B10 -4.3(3) . . . . ? B5 C1 B4 B10 -40.1(2) . . . . ? B3 C1 B4 B10 102.6(2) . . . . ? B2 C1 B4 B9 2.8(3) . . . . ? B6 C1 B4 B9 -67.3(3) . . . . ? B5 C1 B4 B9 -103.2(2) . . . . ? B3 C1 B4 B9 39.5(2) . . . . ? B2 C1 B4 B5 106.0(2) . . . . ? B6 C1 B4 B5 35.8(2) . . . . ? B3 C1 B4 B5 142.7(2) . . . . ? B2 C1 B4 B3 -36.7(2) . . . . ? B6 C1 B4 B3 -106.8(2) . . . . ? B5 C1 B4 B3 -142.7(2) . . . . ? Cl2 B3 B4 C1 -111.0(2) . . . . ? B8 B3 B4 C1 96.1(2) . . . . ? B9 B3 B4 C1 134.4(2) . . . . ? B2 B3 B4 C1 32.76(19) . . . . ? C1 B3 B4 Cl3 109.2(2) . . . . ? Cl2 B3 B4 Cl3 -1.8(3) . . . . ? B8 B3 B4 Cl3 -154.6(2) . . . . ? B9 B3 B4 Cl3 -116.4(2) . . . . ? B2 B3 B4 Cl3 142.0(2) . . . . ? C1 B3 B4 B10 -96.1(2) . . . . ? Cl2 B3 B4 B10 152.9(2) . . . . ? B8 B3 B4 B10 0.0(3) . . . . ? B9 B3 B4 B10 38.3(2) . . . . ? B2 B3 B4 B10 -63.4(3) . . . . ? C1 B3 B4 B9 -134.4(2) . . . . ? Cl2 B3 B4 B9 114.6(2) . . . . ? B8 B3 B4 B9 -38.26(19) . . . . ? B2 B3 B4 B9 -101.6(2) . . . . ? C1 B3 B4 B5 -32.92(19) . . . . ? Cl2 B3 B4 B5 -143.9(2) . . . . ? B8 B3 B4 B5 63.2(2) . . . . ? B9 B3 B4 B5 101.5(2) . . . . ? B2 B3 B4 B5 -0.2(3) . . . . ? B2 C1 B5 Cl4 145.0(2) . . . . ? B6 C1 B5 Cl4 108.3(2) . . . . ? B3 C1 B5 Cl4 -144.94(19) . . . . ? B4 C1 B5 Cl4 -108.4(2) . . . . ? B2 C1 B5 B11 -3.5(3) . . . . ? B6 C1 B5 B11 -40.17(18) . . . . ? B3 C1 B5 B11 66.6(2) . . . . ? B4 C1 B5 B11 103.1(2) . . . . ? B2 C1 B5 B10 -66.6(3) . . . . ? B6 C1 B5 B10 -103.2(2) . . . . ? B3 C1 B5 B10 3.5(3) . . . . ? B4 C1 B5 B10 40.06(19) . . . . ? B2 C1 B5 B4 -106.6(2) . . . . ? B6 C1 B5 B4 -143.3(2) . . . . ? B3 C1 B5 B4 -36.5(2) . . . . ? B2 C1 B5 B6 36.6(2) . . . . ? B3 C1 B5 B6 106.7(2) . . . . ? B4 C1 B5 B6 143.3(2) . . . . ? Cl3 B4 B5 C1 -109.4(2) . . . . ? B10 B4 B5 C1 133.8(2) . . . . ? B9 B4 B5 C1 95.9(2) . . . . ? B3 B4 B5 C1 32.79(18) . . . . ? C1 B4 B5 Cl4 108.6(2) . . . . ? Cl3 B4 B5 Cl4 -0.8(3) . . . . ? B10 B4 B5 Cl4 -117.6(2) . . . . ? B9 B4 B5 Cl4 -155.54(19) . . . . ? B3 B4 B5 Cl4 141.4(2) . . . . ? C1 B4 B5 B11 -96.1(2) . . . . ? Cl3 B4 B5 B11 154.43(19) . . . . ? B10 B4 B5 B11 37.7(2) . . . . ? B9 B4 B5 B11 -0.3(3) . . . . ? B3 B4 B5 B11 -63.3(2) . . . . ? C1 B4 B5 B10 -133.8(2) . . . . ? Cl3 B4 B5 B10 116.8(3) . . . . ? B9 B4 B5 B10 -37.96(18) . . . . ? B3 B4 B5 B10 -101.0(2) . . . . ? C1 B4 B5 B6 -32.56(19) . . . . ? Cl3 B4 B5 B6 -142.0(2) . . . . ? B10 B4 B5 B6 101.3(2) . . . . ? B9 B4 B5 B6 63.3(2) . . . . ? B3 B4 B5 B6 0.2(3) . . . . ? B2 C1 B6 Cl5 108.9(2) . . . . ? B5 C1 B6 Cl5 -108.6(2) . . . . ? B3 C1 B6 Cl5 145.2(2) . . . . ? B4 C1 B6 Cl5 -144.3(2) . . . . ? B2 C1 B6 B11 -102.6(2) . . . . ? B5 C1 B6 B11 39.87(17) . . . . ? B3 C1 B6 B11 -66.3(2) . . . . ? B4 C1 B6 B11 4.2(3) . . . . ? B2 C1 B6 B7 -40.14(19) . . . . ? B5 C1 B6 B7 102.3(2) . . . . ? B3 C1 B6 B7 -3.9(3) . . . . ? B4 C1 B6 B7 66.6(2) . . . . ? B5 C1 B6 B2 142.5(2) . . . . ? B3 C1 B6 B2 36.3(2) . . . . ? B4 C1 B6 B2 106.8(2) . . . . ? B2 C1 B6 B5 -142.5(2) . . . . ? B3 C1 B6 B5 -106.2(2) . . . . ? B4 C1 B6 B5 -35.7(2) . . . . ? Cl1 B2 B6 C1 110.0(2) . . . . ? B7 B2 B6 C1 -133.7(2) . . . . ? B8 B2 B6 C1 -96.3(2) . . . . ? B3 B2 B6 C1 -32.97(19) . . . . ? C1 B2 B6 Cl5 -111.3(2) . . . . ? Cl1 B2 B6 Cl5 -1.3(3) . . . . ? B7 B2 B6 Cl5 115.0(2) . . . . ? B8 B2 B6 Cl5 152.4(2) . . . . ? B3 B2 B6 Cl5 -144.3(2) . . . . ? C1 B2 B6 B11 95.9(2) . . . . ? Cl1 B2 B6 B11 -154.13(19) . . . . ? B7 B2 B6 B11 -37.8(2) . . . . ? B8 B2 B6 B11 -0.4(3) . . . . ? B3 B2 B6 B11 62.9(2) . . . . ? C1 B2 B6 B7 133.7(2) . . . . ? Cl1 B2 B6 B7 -116.3(3) . . . . ? B8 B2 B6 B7 37.41(19) . . . . ? B3 B2 B6 B7 100.7(2) . . . . ? C1 B2 B6 B5 33.08(18) . . . . ? Cl1 B2 B6 B5 143.1(2) . . . . ? B7 B2 B6 B5 -100.6(2) . . . . ? B8 B2 B6 B5 -63.2(2) . . . . ? B3 B2 B6 B5 0.1(3) . . . . ? Cl4 B5 B6 C1 -108.4(2) . . . . ? B11 B5 B6 C1 133.8(2) . . . . ? B10 B5 B6 C1 96.0(2) . . . . ? B4 B5 B6 C1 32.71(19) . . . . ? C1 B5 B6 Cl5 111.7(2) . . . . ? Cl4 B5 B6 Cl5 3.2(3) . . . . ? B11 B5 B6 Cl5 -114.5(2) . . . . ? B10 B5 B6 Cl5 -152.3(2) . . . . ? B4 B5 B6 Cl5 144.4(2) . . . . ? C1 B5 B6 B11 -133.8(2) . . . . ? Cl4 B5 B6 B11 117.7(2) . . . . ? B10 B5 B6 B11 -37.79(19) . . . . ? B4 B5 B6 B11 -101.1(2) . . . . ? C1 B5 B6 B7 -96.1(2) . . . . ? Cl4 B5 B6 B7 155.51(19) . . . . ? B11 B5 B6 B7 37.8(2) . . . . ? B10 B5 B6 B7 0.0(3) . . . . ? B4 B5 B6 B7 -63.4(3) . . . . ? C1 B5 B6 B2 -32.92(18) . . . . ? Cl4 B5 B6 B2 -141.4(2) . . . . ? B11 B5 B6 B2 100.9(2) . . . . ? B10 B5 B6 B2 63.1(3) . . . . ? B4 B5 B6 B2 -0.2(3) . . . . ? C1 B2 B7 Cl6 -149.7(2) . . . . ? Cl1 B2 B7 Cl6 -2.8(4) . . . . ? B8 B2 B7 Cl6 111.4(3) . . . . ? B6 B2 B7 Cl6 -109.9(3) . . . . ? B3 B2 B7 Cl6 148.6(2) . . . . ? C1 B2 B7 B6 -39.82(19) . . . . ? Cl1 B2 B7 B6 107.1(3) . . . . ? B8 B2 B7 B6 -138.70(19) . . . . ? B3 B2 B7 B6 -101.5(2) . . . . ? C1 B2 B7 B12 61.1(3) . . . . ? Cl1 B2 B7 B12 -152.0(2) . . . . ? B8 B2 B7 B12 -37.8(2) . . . . ? B6 B2 B7 B12 100.9(2) . . . . ? B3 B2 B7 B12 -0.6(3) . . . . ? C1 B2 B7 B11 -2.4(3) . . . . ? Cl1 B2 B7 B11 144.6(2) . . . . ? B8 B2 B7 B11 -101.2(2) . . . . ? B6 B2 B7 B11 37.5(2) . . . . ? B3 B2 B7 B11 -64.0(3) . . . . ? C1 B2 B7 B8 98.9(2) . . . . ? Cl1 B2 B7 B8 -114.2(3) . . . . ? B6 B2 B7 B8 138.70(19) . . . . ? B3 B2 B7 B8 37.2(2) . . . . ? C1 B6 B7 Cl6 150.18(19) . . . . ? Cl5 B6 B7 Cl6 2.1(3) . . . . ? B11 B6 B7 Cl6 -111.3(2) . . . . ? B2 B6 B7 Cl6 110.8(2) . . . . ? B5 B6 B7 Cl6 -148.69(19) . . . . ? C1 B6 B7 B2 39.3(2) . . . . ? Cl5 B6 B7 B2 -108.8(3) . . . . ? B11 B6 B7 B2 137.8(2) . . . . ? B5 B6 B7 B2 100.5(2) . . . . ? C1 B6 B7 B12 -60.9(2) . . . . ? Cl5 B6 B7 B12 151.0(2) . . . . ? B11 B6 B7 B12 37.58(19) . . . . ? B2 B6 B7 B12 -100.2(2) . . . . ? B5 B6 B7 B12 0.2(3) . . . . ? C1 B6 B7 B11 -98.49(19) . . . . ? Cl5 B6 B7 B11 113.4(3) . . . . ? B2 B6 B7 B11 -137.8(2) . . . . ? B5 B6 B7 B11 -37.36(19) . . . . ? C1 B6 B7 B8 2.5(3) . . . . ? Cl5 B6 B7 B8 -145.6(2) . . . . ? B11 B6 B7 B8 101.0(2) . . . . ? B2 B6 B7 B8 -36.84(18) . . . . ? B5 B6 B7 B8 63.6(2) . . . . ? C1 B3 B8 Cl7 -149.59(19) . . . . ? Cl2 B3 B8 Cl7 -2.2(3) . . . . ? B9 B3 B8 Cl7 111.8(2) . . . . ? B2 B3 B8 Cl7 -110.7(2) . . . . ? B4 B3 B8 Cl7 149.2(2) . . . . ? C1 B3 B8 B2 -38.92(19) . . . . ? Cl2 B3 B8 B2 108.5(3) . . . . ? B9 B3 B8 B2 -137.5(2) . . . . ? B4 B3 B8 B2 -100.1(2) . . . . ? C1 B3 B8 B12 61.3(2) . . . . ? Cl2 B3 B8 B12 -151.3(2) . . . . ? B9 B3 B8 B12 -37.36(18) . . . . ? B2 B3 B8 B12 100.2(2) . . . . ? B4 B3 B8 B12 0.1(3) . . . . ? C1 B3 B8 B7 -1.7(3) . . . . ? Cl2 B3 B8 B7 145.7(2) . . . . ? B9 B3 B8 B7 -100.4(2) . . . . ? B2 B3 B8 B7 37.2(2) . . . . ? B4 B3 B8 B7 -62.9(3) . . . . ? C1 B3 B8 B9 98.6(2) . . . . ? Cl2 B3 B8 B9 -114.0(3) . . . . ? B2 B3 B8 B9 137.5(2) . . . . ? B4 B3 B8 B9 37.45(19) . . . . ? C1 B2 B8 Cl7 149.7(2) . . . . ? Cl1 B2 B8 Cl7 3.3(4) . . . . ? B7 B2 B8 Cl7 -111.5(2) . . . . ? B6 B2 B8 Cl7 -148.6(2) . . . . ? B3 B2 B8 Cl7 110.3(2) . . . . ? C1 B2 B8 B3 39.40(19) . . . . ? Cl1 B2 B8 B3 -106.9(3) . . . . ? B7 B2 B8 B3 138.3(2) . . . . ? B6 B2 B8 B3 101.1(2) . . . . ? C1 B2 B8 B12 -61.2(2) . . . . ? Cl1 B2 B8 B12 152.5(2) . . . . ? B7 B2 B8 B12 37.6(2) . . . . ? B6 B2 B8 B12 0.5(3) . . . . ? B3 B2 B8 B12 -100.6(2) . . . . ? C1 B2 B8 B7 -98.9(2) . . . . ? Cl1 B2 B8 B7 114.8(3) . . . . ? B6 B2 B8 B7 -37.16(18) . . . . ? B3 B2 B8 B7 -138.3(2) . . . . ? C1 B2 B8 B9 1.8(3) . . . . ? Cl1 B2 B8 B9 -144.5(2) . . . . ? B7 B2 B8 B9 100.6(2) . . . . ? B6 B2 B8 B9 63.5(3) . . . . ? B3 B2 B8 B9 -37.6(2) . . . . ? Cl6 B7 B8 Cl7 -0.3(3) . . . . ? B2 B7 B8 Cl7 109.9(2) . . . . ? B6 B7 B8 Cl7 146.9(2) . . . . ? B12 B7 B8 Cl7 -112.6(2) . . . . ? B11 B7 B8 Cl7 -149.9(2) . . . . ? Cl6 B7 B8 B3 -147.6(2) . . . . ? B2 B7 B8 B3 -37.5(2) . . . . ? B6 B7 B8 B3 -0.5(3) . . . . ? B12 B7 B8 B3 100.0(2) . . . . ? B11 B7 B8 B3 62.7(3) . . . . ? Cl6 B7 B8 B2 -110.1(3) . . . . ? B6 B7 B8 B2 37.01(18) . . . . ? B12 B7 B8 B2 137.5(2) . . . . ? B11 B7 B8 B2 100.2(2) . . . . ? Cl6 B7 B8 B12 112.4(2) . . . . ? B2 B7 B8 B12 -137.5(2) . . . . ? B6 B7 B8 B12 -100.5(2) . . . . ? B11 B7 B8 B12 -37.3(2) . . . . ? Cl6 B7 B8 B9 149.5(2) . . . . ? B2 B7 B8 B9 -100.4(2) . . . . ? B6 B7 B8 B9 -63.4(3) . . . . ? B12 B7 B8 B9 37.1(2) . . . . ? B11 B7 B8 B9 -0.2(3) . . . . ? C1 B4 B9 Cl8 -149.42(19) . . . . ? Cl3 B4 B9 Cl8 -3.5(4) . . . . ? B10 B4 B9 Cl8 111.8(2) . . . . ? B5 B4 B9 Cl8 149.3(2) . . . . ? B3 B4 B9 Cl8 -110.6(2) . . . . ? C1 B4 B9 B3 -38.87(19) . . . . ? Cl3 B4 B9 B3 107.0(3) . . . . ? B10 B4 B9 B3 -137.6(2) . . . . ? B5 B4 B9 B3 -100.1(2) . . . . ? C1 B4 B9 B10 98.8(2) . . . . ? Cl3 B4 B9 B10 -115.3(3) . . . . ? B5 B4 B9 B10 37.49(18) . . . . ? B3 B4 B9 B10 137.6(2) . . . . ? C1 B4 B9 B12 61.5(2) . . . . ? Cl3 B4 B9 B12 -152.7(2) . . . . ? B10 B4 B9 B12 -37.3(2) . . . . ? B5 B4 B9 B12 0.2(3) . . . . ? B3 B4 B9 B12 100.3(2) . . . . ? C1 B4 B9 B8 -1.5(3) . . . . ? Cl3 B4 B9 B8 144.4(2) . . . . ? B10 B4 B9 B8 -100.2(2) . . . . ? B5 B4 B9 B8 -62.7(3) . . . . ? B3 B4 B9 B8 37.4(2) . . . . ? C1 B3 B9 Cl8 149.94(19) . . . . ? Cl2 B3 B9 Cl8 3.0(3) . . . . ? B8 B3 B9 Cl8 -111.2(2) . . . . ? B2 B3 B9 Cl8 -149.31(19) . . . . ? B4 B3 B9 Cl8 110.9(2) . . . . ? C1 B3 B9 B4 38.99(19) . . . . ? Cl2 B3 B9 B4 -107.9(3) . . . . ? B8 B3 B9 B4 137.8(2) . . . . ? B2 B3 B9 B4 99.7(2) . . . . ? C1 B3 B9 B10 1.4(3) . . . . ? Cl2 B3 B9 B10 -145.6(2) . . . . ? B8 B3 B9 B10 100.2(2) . . . . ? B2 B3 B9 B10 62.1(3) . . . . ? B4 B3 B9 B10 -37.6(2) . . . . ? C1 B3 B9 B12 -61.6(2) . . . . ? Cl2 B3 B9 B12 151.4(2) . . . . ? B8 B3 B9 B12 37.20(18) . . . . ? B2 B3 B9 B12 -0.9(2) . . . . ? B4 B3 B9 B12 -100.6(2) . . . . ? C1 B3 B9 B8 -98.8(2) . . . . ? Cl2 B3 B9 B8 114.2(3) . . . . ? B2 B3 B9 B8 -38.08(19) . . . . ? B4 B3 B9 B8 -137.8(2) . . . . ? Cl7 B8 B9 Cl8 0.0(4) . . . . ? B3 B8 B9 Cl8 109.5(2) . . . . ? B2 B8 B9 Cl8 147.4(2) . . . . ? B12 B8 B9 Cl8 -112.6(2) . . . . ? B7 B8 B9 Cl8 -149.6(2) . . . . ? Cl7 B8 B9 B4 -147.6(2) . . . . ? B3 B8 B9 B4 -38.2(2) . . . . ? B2 B8 B9 B4 -0.2(3) . . . . ? B12 B8 B9 B4 99.8(2) . . . . ? B7 B8 B9 B4 62.8(3) . . . . ? Cl7 B8 B9 B3 -109.4(2) . . . . ? B2 B8 B9 B3 38.0(2) . . . . ? B12 B8 B9 B3 137.95(19) . . . . ? B7 B8 B9 B3 100.9(2) . . . . ? Cl7 B8 B9 B10 149.6(2) . . . . ? B3 B8 B9 B10 -100.9(2) . . . . ? B2 B8 B9 B10 -63.0(3) . . . . ? B12 B8 B9 B10 37.01(19) . . . . ? B7 B8 B9 B10 0.0(3) . . . . ? Cl7 B8 B9 B12 112.6(3) . . . . ? B3 B8 B9 B12 -137.95(19) . . . . ? B2 B8 B9 B12 -100.0(2) . . . . ? B7 B8 B9 B12 -37.0(2) . . . . ? C1 B4 B10 B5 39.52(19) . . . . ? Cl3 B4 B10 B5 -106.9(3) . . . . ? B9 B4 B10 B5 138.12(19) . . . . ? B3 B4 B10 B5 100.4(2) . . . . ? C1 B4 B10 Cl9 150.19(19) . . . . ? Cl3 B4 B10 Cl9 3.8(4) . . . . ? B9 B4 B10 Cl9 -111.2(2) . . . . ? B5 B4 B10 Cl9 110.7(2) . . . . ? B3 B4 B10 Cl9 -148.9(2) . . . . ? C1 B4 B10 B12 -61.0(3) . . . . ? Cl3 B4 B10 B12 152.6(2) . . . . ? B9 B4 B10 B12 37.6(2) . . . . ? B5 B4 B10 B12 -100.5(2) . . . . ? B3 B4 B10 B12 -0.1(3) . . . . ? C1 B4 B10 B11 2.5(3) . . . . ? Cl3 B4 B10 B11 -143.9(2) . . . . ? B9 B4 B10 B11 101.1(2) . . . . ? B5 B4 B10 B11 -37.0(2) . . . . ? B3 B4 B10 B11 63.4(3) . . . . ? C1 B4 B10 B9 -98.6(2) . . . . ? Cl3 B4 B10 B9 115.0(3) . . . . ? B5 B4 B10 B9 -138.12(19) . . . . ? B3 B4 B10 B9 -37.7(2) . . . . ? C1 B5 B10 B4 -39.7(2) . . . . ? Cl4 B5 B10 B4 105.7(3) . . . . ? B11 B5 B10 B4 -138.4(2) . . . . ? B6 B5 B10 B4 -101.0(2) . . . . ? C1 B5 B10 Cl9 -151.89(19) . . . . ? Cl4 B5 B10 Cl9 -6.5(3) . . . . ? B11 B5 B10 Cl9 109.4(2) . . . . ? B4 B5 B10 Cl9 -112.2(3) . . . . ? B6 B5 B10 Cl9 146.83(19) . . . . ? C1 B5 B10 B12 61.1(2) . . . . ? Cl4 B5 B10 B12 -153.5(2) . . . . ? B11 B5 B10 B12 -37.58(19) . . . . ? B4 B5 B10 B12 100.8(2) . . . . ? B6 B5 B10 B12 -0.2(3) . . . . ? C1 B5 B10 B11 98.7(2) . . . . ? Cl4 B5 B10 B11 -115.9(3) . . . . ? B4 B5 B10 B11 138.4(2) . . . . ? B6 B5 B10 B11 37.41(19) . . . . ? C1 B5 B10 B9 -2.4(2) . . . . ? Cl4 B5 B10 B9 143.0(2) . . . . ? B11 B5 B10 B9 -101.1(2) . . . . ? B4 B5 B10 B9 37.33(18) . . . . ? B6 B5 B10 B9 -63.7(2) . . . . ? Cl8 B9 B10 B4 -109.6(2) . . . . ? B3 B9 B10 B4 38.3(2) . . . . ? B12 B9 B10 B4 137.9(2) . . . . ? B8 B9 B10 B4 101.0(2) . . . . ? Cl8 B9 B10 B5 -147.3(2) . . . . ? B4 B9 B10 B5 -37.69(19) . . . . ? B3 B9 B10 B5 0.6(3) . . . . ? B12 B9 B10 B5 100.2(2) . . . . ? B8 B9 B10 B5 63.3(2) . . . . ? Cl8 B9 B10 Cl9 1.9(3) . . . . ? B4 B9 B10 Cl9 111.5(3) . . . . ? B3 B9 B10 Cl9 149.9(2) . . . . ? B12 B9 B10 Cl9 -110.5(2) . . . . ? B8 B9 B10 Cl9 -147.5(2) . . . . ? Cl8 B9 B10 B12 112.4(2) . . . . ? B4 B9 B10 B12 -137.9(2) . . . . ? B3 B9 B10 B12 -99.6(2) . . . . ? B8 B9 B10 B12 -36.95(19) . . . . ? Cl8 B9 B10 B11 149.6(2) . . . . ? B4 B9 B10 B11 -100.7(2) . . . . ? B3 B9 B10 B11 -62.4(3) . . . . ? B12 B9 B10 B11 37.2(2) . . . . ? B8 B9 B10 B11 0.2(3) . . . . ? C1 B5 B11 Cl10 150.4(2) . . . . ? Cl4 B5 B11 Cl10 5.0(3) . . . . ? B10 B5 B11 Cl10 -110.8(2) . . . . ? B4 B5 B11 Cl10 -148.0(2) . . . . ? B6 B5 B11 Cl10 110.9(2) . . . . ? C1 B5 B11 B6 39.50(17) . . . . ? Cl4 B5 B11 B6 -105.9(2) . . . . ? B10 B5 B11 B6 138.3(2) . . . . ? B4 B5 B11 B6 101.1(2) . . . . ? C1 B5 B11 B7 1.8(3) . . . . ? Cl4 B5 B11 B7 -143.7(2) . . . . ? B10 B5 B11 B7 100.6(2) . . . . ? B4 B5 B11 B7 63.4(3) . . . . ? B6 B5 B11 B7 -37.7(2) . . . . ? C1 B5 B11 B10 -98.8(2) . . . . ? Cl4 B5 B11 B10 115.8(2) . . . . ? B4 B5 B11 B10 -37.2(2) . . . . ? B6 B5 B11 B10 -138.3(2) . . . . ? C1 B5 B11 B12 -61.4(2) . . . . ? Cl4 B5 B11 B12 153.2(2) . . . . ? B10 B5 B11 B12 37.45(19) . . . . ? B4 B5 B11 B12 0.3(3) . . . . ? B6 B5 B11 B12 -100.9(2) . . . . ? C1 B6 B11 B5 -39.46(17) . . . . ? Cl5 B6 B11 B5 108.1(2) . . . . ? B7 B6 B11 B5 -137.8(2) . . . . ? B2 B6 B11 B5 -100.2(2) . . . . ? C1 B6 B11 Cl10 -150.0(2) . . . . ? Cl5 B6 B11 Cl10 -2.4(3) . . . . ? B7 B6 B11 Cl10 111.6(2) . . . . ? B2 B6 B11 Cl10 149.3(2) . . . . ? B5 B6 B11 Cl10 -110.5(2) . . . . ? C1 B6 B11 B7 98.4(2) . . . . ? Cl5 B6 B11 B7 -114.0(2) . . . . ? B2 B6 B11 B7 37.6(2) . . . . ? B5 B6 B11 B7 137.8(2) . . . . ? C1 B6 B11 B10 -2.3(2) . . . . ? Cl5 B6 B11 B10 145.3(2) . . . . ? B7 B6 B11 B10 -100.7(2) . . . . ? B2 B6 B11 B10 -63.0(2) . . . . ? B5 B6 B11 B10 37.17(19) . . . . ? C1 B6 B11 B12 61.0(2) . . . . ? Cl5 B6 B11 B12 -151.42(19) . . . . ? B7 B6 B11 B12 -37.40(19) . . . . ? B2 B6 B11 B12 0.2(3) . . . . ? B5 B6 B11 B12 100.4(2) . . . . ? Cl6 B7 B11 B5 147.5(2) . . . . ? B2 B7 B11 B5 0.4(3) . . . . ? B6 B7 B11 B5 38.00(19) . . . . ? B12 B7 B11 B5 -100.0(2) . . . . ? B8 B7 B11 B5 -62.7(3) . . . . ? Cl6 B7 B11 Cl10 -0.7(4) . . . . ? B2 B7 B11 Cl10 -147.8(2) . . . . ? B6 B7 B11 Cl10 -110.2(2) . . . . ? B12 B7 B11 Cl10 111.9(2) . . . . ? B8 B7 B11 Cl10 149.1(2) . . . . ? Cl6 B7 B11 B6 109.5(3) . . . . ? B2 B7 B11 B6 -37.6(2) . . . . ? B12 B7 B11 B6 -138.0(2) . . . . ? B8 B7 B11 B6 -100.7(2) . . . . ? Cl6 B7 B11 B10 -149.4(2) . . . . ? B2 B7 B11 B10 63.5(3) . . . . ? B6 B7 B11 B10 101.1(2) . . . . ? B12 B7 B11 B10 -36.86(19) . . . . ? B8 B7 B11 B10 0.4(3) . . . . ? Cl6 B7 B11 B12 -112.5(3) . . . . ? B2 B7 B11 B12 100.3(3) . . . . ? B6 B7 B11 B12 138.0(2) . . . . ? B8 B7 B11 B12 37.23(19) . . . . ? B4 B10 B11 B5 37.5(2) . . . . ? Cl9 B10 B11 B5 -111.0(2) . . . . ? B12 B10 B11 B5 137.9(2) . . . . ? B9 B10 B11 B5 100.7(2) . . . . ? B4 B10 B11 Cl10 147.5(2) . . . . ? B5 B10 B11 Cl10 110.0(2) . . . . ? Cl9 B10 B11 Cl10 -1.0(3) . . . . ? B12 B10 B11 Cl10 -112.1(2) . . . . ? B9 B10 B11 Cl10 -149.3(2) . . . . ? B4 B10 B11 B6 -0.1(3) . . . . ? B5 B10 B11 B6 -37.59(19) . . . . ? Cl9 B10 B11 B6 -148.55(19) . . . . ? B12 B10 B11 B6 100.3(2) . . . . ? B9 B10 B11 B6 63.1(3) . . . . ? B4 B10 B11 B7 -63.6(3) . . . . ? B5 B10 B11 B7 -101.0(2) . . . . ? Cl9 B10 B11 B7 148.0(2) . . . . ? B12 B10 B11 B7 36.83(19) . . . . ? B9 B10 B11 B7 -0.4(3) . . . . ? B4 B10 B11 B12 -100.4(2) . . . . ? B5 B10 B11 B12 -137.9(2) . . . . ? Cl9 B10 B11 B12 111.2(2) . . . . ? B9 B10 B11 B12 -37.21(19) . . . . ? Cl6 B7 B12 Cl11 0.0(3) . . . . ? B2 B7 B12 Cl11 148.6(2) . . . . ? B6 B7 B12 Cl11 -148.0(2) . . . . ? B11 B7 B12 Cl11 -110.7(2) . . . . ? B8 B7 B12 Cl11 110.9(2) . . . . ? Cl6 B7 B12 B10 147.7(2) . . . . ? B2 B7 B12 B10 -63.7(3) . . . . ? B6 B7 B12 B10 -0.3(3) . . . . ? B11 B7 B12 B10 37.04(19) . . . . ? B8 B7 B12 B10 -101.4(2) . . . . ? Cl6 B7 B12 B8 -110.9(2) . . . . ? B2 B7 B12 B8 37.7(2) . . . . ? B6 B7 B12 B8 101.1(2) . . . . ? B11 B7 B12 B8 138.4(2) . . . . ? Cl6 B7 B12 B11 110.7(2) . . . . ? B2 B7 B12 B11 -100.7(2) . . . . ? B6 B7 B12 B11 -37.37(19) . . . . ? B8 B7 B12 B11 -138.4(2) . . . . ? Cl6 B7 B12 B9 -148.5(2) . . . . ? B2 B7 B12 B9 0.1(3) . . . . ? B6 B7 B12 B9 63.4(3) . . . . ? B11 B7 B12 B9 100.8(2) . . . . ? B8 B7 B12 B9 -37.62(19) . . . . ? B4 B10 B12 Cl11 -148.0(2) . . . . ? B5 B10 B12 Cl11 148.2(2) . . . . ? Cl9 B10 B12 Cl11 1.2(3) . . . . ? B11 B10 B12 Cl11 110.9(2) . . . . ? B9 B10 B12 Cl11 -110.6(2) . . . . ? B4 B10 B12 B7 64.1(3) . . . . ? B5 B10 B12 B7 0.3(3) . . . . ? Cl9 B10 B12 B7 -146.7(2) . . . . ? B11 B10 B12 B7 -37.03(19) . . . . ? B9 B10 B12 B7 101.5(2) . . . . ? B4 B10 B12 B8 0.2(3) . . . . ? B5 B10 B12 B8 -63.7(3) . . . . ? Cl9 B10 B12 B8 149.3(2) . . . . ? B11 B10 B12 B8 -101.0(2) . . . . ? B9 B10 B12 B8 37.56(19) . . . . ? B4 B10 B12 B11 101.2(2) . . . . ? B5 B10 B12 B11 37.34(19) . . . . ? Cl9 B10 B12 B11 -109.7(2) . . . . ? B9 B10 B12 B11 138.6(2) . . . . ? B4 B10 B12 B9 -37.4(2) . . . . ? B5 B10 B12 B9 -101.2(2) . . . . ? Cl9 B10 B12 B9 111.8(2) . . . . ? B11 B10 B12 B9 -138.6(2) . . . . ? Cl7 B8 B12 Cl11 -0.4(3) . . . . ? B3 B8 B12 Cl11 147.8(2) . . . . ? B2 B8 B12 Cl11 -148.6(2) . . . . ? B7 B8 B12 Cl11 -111.0(2) . . . . ? B9 B8 B12 Cl11 110.6(2) . . . . ? Cl7 B8 B12 B7 110.6(2) . . . . ? B3 B8 B12 B7 -101.2(2) . . . . ? B2 B8 B12 B7 -37.6(2) . . . . ? B9 B8 B12 B7 -138.4(2) . . . . ? Cl7 B8 B12 B10 -148.4(2) . . . . ? B3 B8 B12 B10 -0.2(3) . . . . ? B2 B8 B12 B10 63.4(3) . . . . ? B7 B8 B12 B10 101.0(2) . . . . ? B9 B8 B12 B10 -37.38(19) . . . . ? Cl7 B8 B12 B11 147.9(2) . . . . ? B3 B8 B12 B11 -63.9(2) . . . . ? B2 B8 B12 B11 -0.3(3) . . . . ? B7 B8 B12 B11 37.3(2) . . . . ? B9 B8 B12 B11 -101.1(2) . . . . ? Cl7 B8 B12 B9 -111.0(2) . . . . ? B3 B8 B12 B9 37.22(18) . . . . ? B2 B8 B12 B9 100.8(2) . . . . ? B7 B8 B12 B9 138.4(2) . . . . ? B5 B11 B12 Cl11 -147.7(2) . . . . ? Cl10 B11 B12 Cl11 -0.1(3) . . . . ? B6 B11 B12 Cl11 148.4(2) . . . . ? B7 B11 B12 Cl11 110.9(2) . . . . ? B10 B11 B12 Cl11 -110.4(2) . . . . ? B5 B11 B12 B7 101.4(2) . . . . ? Cl10 B11 B12 B7 -111.0(2) . . . . ? B6 B11 B12 B7 37.48(19) . . . . ? B10 B11 B12 B7 138.7(2) . . . . ? B5 B11 B12 B10 -37.35(19) . . . . ? Cl10 B11 B12 B10 110.3(2) . . . . ? B6 B11 B12 B10 -101.2(2) . . . . ? B7 B11 B12 B10 -138.7(2) . . . . ? B5 B11 B12 B8 64.0(2) . . . . ? Cl10 B11 B12 B8 -148.4(2) . . . . ? B6 B11 B12 B8 0.1(3) . . . . ? B7 B11 B12 B8 -37.41(19) . . . . ? B10 B11 B12 B8 101.3(2) . . . . ? B5 B11 B12 B9 -0.2(3) . . . . ? Cl10 B11 B12 B9 147.4(2) . . . . ? B6 B11 B12 B9 -64.1(2) . . . . ? B7 B11 B12 B9 -101.5(2) . . . . ? B10 B11 B12 B9 37.19(19) . . . . ? Cl8 B9 B12 Cl11 -0.7(3) . . . . ? B4 B9 B12 Cl11 147.6(2) . . . . ? B3 B9 B12 Cl11 -148.2(2) . . . . ? B10 B9 B12 Cl11 110.5(2) . . . . ? B8 B9 B12 Cl11 -111.1(2) . . . . ? Cl8 B9 B12 B7 148.0(2) . . . . ? B4 B9 B12 B7 -63.7(3) . . . . ? B3 B9 B12 B7 0.5(3) . . . . ? B10 B9 B12 B7 -100.9(2) . . . . ? B8 B9 B12 B7 37.54(19) . . . . ? Cl8 B9 B12 B10 -111.1(2) . . . . ? B4 B9 B12 B10 37.2(2) . . . . ? B3 B9 B12 B10 101.4(2) . . . . ? B8 B9 B12 B10 138.4(2) . . . . ? Cl8 B9 B12 B8 110.4(2) . . . . ? B4 B9 B12 B8 -101.2(2) . . . . ? B3 B9 B12 B8 -37.04(18) . . . . ? B10 B9 B12 B8 -138.4(2) . . . . ? Cl8 B9 B12 B11 -148.32(19) . . . . ? B4 B9 B12 B11 0.0(3) . . . . ? B3 B9 B12 B11 64.2(2) . . . . ? B10 B9 B12 B11 -37.17(19) . . . . ? B8 B9 B12 B11 101.2(2) . . . . ? C9' C1' C2' C3' -131.4(3) . . . . ? C15' C1' C2' C3' 45.3(3) . . . . ? C9' C1' C2' C7' 44.5(4) . . . . ? C15' C1' C2' C7' -138.8(3) . . . . ? C7' C2' C3' F1' -177.8(2) . . . . ? C1' C2' C3' F1' -1.6(4) . . . . ? C7' C2' C3' C4' -0.6(4) . . . . ? C1' C2' C3' C4' 175.6(2) . . . . ? F1' C3' C4' F2' -1.1(3) . . . . ? C2' C3' C4' F2' -178.3(2) . . . . ? F1' C3' C4' C5' 178.7(2) . . . . ? C2' C3' C4' C5' 1.5(4) . . . . ? F2' C4' C5' C6' 179.1(2) . . . . ? C3' C4' C5' C6' -0.7(4) . . . . ? F2' C4' C5' C8' -0.9(4) . . . . ? C3' C4' C5' C8' 179.3(3) . . . . ? C4' C5' C6' F3' -179.9(2) . . . . ? C8' C5' C6' F3' 0.1(4) . . . . ? C4' C5' C6' C7' -0.9(4) . . . . ? C8' C5' C6' C7' 179.1(3) . . . . ? F3' C6' C7' F4' -1.9(4) . . . . ? C5' C6' C7' F4' 179.1(2) . . . . ? F3' C6' C7' C2' -179.3(2) . . . . ? C5' C6' C7' C2' 1.7(4) . . . . ? C3' C2' C7' F4' -178.3(2) . . . . ? C1' C2' C7' F4' 5.6(4) . . . . ? C3' C2' C7' C6' -0.9(4) . . . . ? C1' C2' C7' C6' -177.0(2) . . . . ? C15' C1' C9' C10' -148.7(3) . . . . ? C2' C1' C9' C10' 28.0(4) . . . . ? C15' C1' C9' C14' 29.1(4) . . . . ? C2' C1' C9' C14' -154.2(3) . . . . ? C14' C9' C10' C11' -3.6(4) . . . . ? C1' C9' C10' C11' 174.3(2) . . . . ? C9' C10' C11' C12' 1.3(4) . . . . ? C10' C11' C12' F5' -178.6(2) . . . . ? C10' C11' C12' C13' 1.7(4) . . . . ? F5' C12' C13' C14' 177.9(2) . . . . ? C11' C12' C13' C14' -2.4(5) . . . . ? C12' C13' C14' C9' 0.0(5) . . . . ? C10' C9' C14' C13' 2.8(4) . . . . ? C1' C9' C14' C13' -175.0(3) . . . . ? C9' C1' C15' C16' 29.4(4) . . . . ? C2' C1' C15' C16' -147.3(3) . . . . ? C9' C1' C15' C20' -151.7(3) . . . . ? C2' C1' C15' C20' 31.7(4) . . . . ? C20' C15' C16' C17' 0.9(4) . . . . ? C1' C15' C16' C17' 179.8(3) . . . . ? C15' C16' C17' C18' 0.6(4) . . . . ? C16' C17' C18' F6' 176.5(3) . . . . ? C16' C17' C18' C19' -0.8(5) . . . . ? F6' C18' C19' C20' -178.0(3) . . . . ? C17' C18' C19' C20' -0.6(5) . . . . ? C18' C19' C20' F6D 169.0(4) . . . . ? C18' C19' C20' C15' 2.1(4) . . . . ? C16' C15' C20' F6D -167.8(5) . . . . ? C1' C15' C20' F6D 13.3(6) . . . . ? C16' C15' C20' C19' -2.3(4) . . . . ? C1' C15' C20' C19' 178.8(3) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 30.51 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.430 _refine_diff_density_min -0.387 _refine_diff_density_rms 0.073 # Attachment 'cr218_0m_revised.cif' data_cr218_0m _database_code_depnum_ccdc_archive 'CCDC 629489' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C29 H20.50 B11 F4.50 I11' _chemical_formula_weight 1969.26 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' I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 10.0852(5) _cell_length_b 20.8766(9) _cell_length_c 22.2728(10) _cell_angle_alpha 90.00 _cell_angle_beta 96.2104(7) _cell_angle_gamma 90.00 _cell_volume 4661.9(4) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 7511 _cell_measurement_theta_min 2.25 _cell_measurement_theta_max 31.45 _exptl_crystal_description 'prism frag' _exptl_crystal_colour red _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 2.806 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3492 _exptl_absorpt_coefficient_mu 7.352 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.2598 _exptl_absorpt_correction_T_max 0.4281 _exptl_absorpt_process_details 'Bruker SADABS' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 73128 _diffrn_reflns_av_R_equivalents 0.0418 _diffrn_reflns_av_sigmaI/netI 0.0314 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 1.84 _diffrn_reflns_theta_max 30.51 _reflns_number_total 14223 _reflns_number_gt 12009 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _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^)+(0.0288P)^2^+0.6427P] 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 14223 _refine_ls_number_parameters 518 _refine_ls_number_restraints 18 _refine_ls_R_factor_all 0.0376 _refine_ls_R_factor_gt 0.0276 _refine_ls_wR_factor_ref 0.0610 _refine_ls_wR_factor_gt 0.0578 _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_restrained_S_all 1.044 _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 0.6149(3) 0.47872(15) 0.81581(15) 0.0108(6) Uani 1 1 d D . . H1 H 0.6585(13) 0.5152(6) 0.8352(6) 0.013 Uiso 1 1 d D . . B2 B 0.5043(4) 0.49423(18) 0.75327(17) 0.0122(7) Uani 1 1 d D . . B3 B 0.4470(4) 0.47016(18) 0.82300(18) 0.0133(7) Uani 1 1 d D . . B4 B 0.5711(4) 0.41751(18) 0.86037(17) 0.0119(7) Uani 1 1 d D . . B5 B 0.7032(4) 0.40902(19) 0.81315(18) 0.0142(7) Uani 1 1 d D . . B6 B 0.6610(4) 0.45606(18) 0.74737(17) 0.0120(7) Uani 1 1 d D . . B7 B 0.5124(4) 0.42478(18) 0.70733(18) 0.0130(7) Uani 1 1 d . . . B8 B 0.3803(4) 0.43298(19) 0.75424(17) 0.0126(7) Uani 1 1 d . . . B9 B 0.4231(4) 0.38590(19) 0.82107(18) 0.0136(7) Uani 1 1 d . . . B10 B 0.5809(4) 0.34789(18) 0.81474(18) 0.0130(7) Uani 1 1 d . . . B11 B 0.6359(4) 0.37170(18) 0.74433(18) 0.0133(7) Uani 1 1 d . . . B12 B 0.4626(4) 0.35711(18) 0.74921(17) 0.0120(7) Uani 1 1 d . . . I1 I 0.47248(2) 0.591077(10) 0.722399(10) 0.01533(5) Uani 1 1 d . . . I2 I 0.33606(2) 0.534839(11) 0.873194(11) 0.01752(5) Uani 1 1 d . . . I3 I 0.61430(2) 0.422308(11) 0.956813(10) 0.01638(5) Uani 1 1 d . . . I4 I 0.90695(2) 0.401475(11) 0.851060(11) 0.01755(5) Uani 1 1 d . . . I5 I 0.81239(2) 0.505392(11) 0.704693(11) 0.01739(5) Uani 1 1 d . . . I6 I 0.47725(2) 0.433351(11) 0.610589(10) 0.01714(5) Uani 1 1 d . . . I7 I 0.17630(2) 0.447974(11) 0.718863(11) 0.01721(5) Uani 1 1 d . . . I8 I 0.27277(2) 0.343699(11) 0.870349(11) 0.01700(5) Uani 1 1 d . . . I9 I 0.63045(2) 0.256057(11) 0.855219(11) 0.01749(5) Uani 1 1 d . . . I10 I 0.75593(2) 0.310443(12) 0.694544(11) 0.02052(5) Uani 1 1 d . . . I11 I 0.36483(2) 0.275684(11) 0.704799(11) 0.01887(5) Uani 1 1 d . . . C1' C 0.1744(4) 0.18517(17) 0.95205(17) 0.0186(7) Uani 1 1 d . . . C2' C 0.0945(4) 0.21539(17) 0.99374(18) 0.0193(7) Uani 1 1 d . . . C3' C -0.0135(4) 0.25402(18) 0.97081(18) 0.0218(8) Uani 1 1 d . . . H3'A H -0.0331 0.2590 0.9284 0.026 Uiso 1 1 calc R . . C4' C -0.0911(4) 0.28468(18) 1.00919(19) 0.0239(8) Uani 1 1 d . . . H4'A H -0.1620 0.3122 0.9941 0.029 Uiso 1 1 calc R . . C5' C -0.0624(4) 0.27418(19) 1.07015(19) 0.0245(8) Uani 1 1 d . . . C6' C 0.0411(4) 0.23591(19) 1.09514(19) 0.0240(8) Uani 1 1 d . . . H6'A H 0.0564 0.2293 1.1375 0.029 Uiso 1 1 calc R . . C7' C 0.1215(4) 0.20768(18) 1.05637(18) 0.0218(8) Uani 1 1 d . . . H7'A H 0.1959 0.1827 1.0723 0.026 Uiso 1 1 calc R . . F1' F -0.1393(2) 0.30349(12) 1.10768(12) 0.0327(6) Uani 1 1 d . . . C8' C 0.3163(4) 0.17794(18) 0.96544(17) 0.0188(7) Uani 1 1 d . . . C9' C 0.3900(4) 0.22100(18) 1.00583(17) 0.0213(8) Uani 1 1 d . . . H9'A H 0.3450 0.2544 1.0243 0.026 Uiso 1 1 calc R . . C10' C 0.5254(4) 0.21468(18) 1.01827(18) 0.0228(8) Uani 1 1 d . . . H10A H 0.5755 0.2441 1.0442 0.027 Uiso 1 1 calc R . . C11' C 0.5869(4) 0.16464(19) 0.99229(19) 0.0237(8) Uani 1 1 d . . . C12' C 0.5206(4) 0.12100(18) 0.95264(18) 0.0216(8) Uani 1 1 d . . . H12A H 0.5675 0.0874 0.9354 0.026 Uiso 1 1 calc R . . C13' C 0.3852(4) 0.12795(17) 0.93905(17) 0.0197(7) Uani 1 1 d . . . H13A H 0.3375 0.0990 0.9118 0.024 Uiso 1 1 calc R . . F2' F 0.7193(2) 0.15754(12) 1.00493(12) 0.0343(6) Uani 1 1 d . . . C14' C 0.1080(4) 0.16572(17) 0.89436(17) 0.0204(8) Uani 1 1 d . A . C15' C 0.1622(4) 0.18023(18) 0.84005(18) 0.0224(8) Uani 1 1 d . . . H15A H 0.2514 0.1951 0.8414 0.027 Uiso 1 1 calc R . . C16' C 0.0871(4) 0.1730(2) 0.78568(19) 0.0266(9) Uani 1 1 d . A . H16A H 0.1213 0.1860 0.7495 0.032 Uiso 1 1 calc R . . C17' C -0.0397(4) 0.14650(19) 0.7838(2) 0.0296(9) Uani 1 1 d . . . H17A H -0.0916 0.1416 0.7459 0.035 Uiso 0.263(6) 1 calc PR A 4 C18' C -0.0920(4) 0.1271(2) 0.8356(2) 0.0302(10) Uani 1 1 d . A . H18A H -0.1761 0.1063 0.8334 0.036 Uiso 1 1 calc R . . C19' C -0.0204(4) 0.13860(19) 0.8904(2) 0.0263(9) Uani 1 1 d . . . H19A H -0.0581 0.1280 0.9264 0.032 Uiso 0.737(6) 1 calc PR A 3 F3' F -0.1110(3) 0.13767(17) 0.73261(15) 0.0337(10) Uani 0.737(6) 1 d P A 3 F3D F -0.0793(10) 0.1210(5) 0.9318(4) 0.033(3) Uani 0.263(6) 1 d P A 4 C1S C 0.0670(4) 0.42410(19) 0.0663(2) 0.0244(8) Uani 1 1 d . . . C2S C 0.0963(4) 0.40852(18) 0.12614(19) 0.0235(8) Uani 1 1 d . . . H2SA H 0.0333 0.4156 0.1542 0.028 Uiso 1 1 calc R . . C3S C 0.2199(4) 0.38222(19) 0.14437(19) 0.0246(8) Uani 1 1 d . . . H3SA H 0.2424 0.3708 0.1855 0.030 Uiso 1 1 calc R . . C4S C 0.3116(4) 0.37231(19) 0.1029(2) 0.0258(9) Uani 1 1 d . . . H4SA H 0.3960 0.3537 0.1154 0.031 Uiso 1 1 calc R . . C5S C 0.2784(4) 0.38987(19) 0.04296(19) 0.0253(8) Uani 1 1 d . . . H5SA H 0.3411 0.3839 0.0146 0.030 Uiso 1 1 calc R . . C6S C 0.1545(4) 0.4160(2) 0.02432(19) 0.0258(9) Uani 1 1 d . . . H6SA H 0.1311 0.4279 -0.0166 0.031 Uiso 1 1 calc R . . F1S F -0.0546(3) 0.44866(14) 0.04787(13) 0.0393(7) Uani 1 1 d . . . C7S C 0.1309(4) 0.5053(2) 0.4924(2) 0.0309(10) Uani 1 1 d U . . H7SA H 0.2229 0.5094 0.4874 0.037 Uiso 0.50 1 calc PR B 1 F2S F 0.2575(5) 0.5077(3) 0.4851(3) 0.0389(13) Uani 0.50 1 d PU C 2 C8S C 0.0944(4) 0.4691(2) 0.5397(2) 0.0310(10) Uani 1 1 d . C . H8SA H 0.1599 0.4477 0.5663 0.037 Uiso 1 1 calc R . . C9S C -0.0392(4) 0.4644(2) 0.5476(2) 0.0307(9) Uani 1 1 d . . . H9SA H -0.0670 0.4405 0.5803 0.037 Uiso 1 1 calc R C . 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 0.0101(14) 0.0097(14) 0.0121(15) -0.0005(12) -0.0006(12) 0.0011(11) B2 0.0116(17) 0.0102(16) 0.0149(18) 0.0002(14) 0.0015(14) 0.0011(13) B3 0.0145(18) 0.0118(17) 0.0140(18) -0.0013(14) 0.0036(14) 0.0017(14) B4 0.0108(17) 0.0118(17) 0.0132(18) 0.0017(14) 0.0022(13) 0.0014(13) B5 0.0110(17) 0.0152(18) 0.0164(19) -0.0010(15) 0.0016(14) 0.0024(14) B6 0.0089(16) 0.0128(17) 0.0140(18) 0.0019(14) -0.0002(13) -0.0012(13) B7 0.0122(17) 0.0145(18) 0.0125(18) -0.0005(14) 0.0021(13) 0.0011(13) B8 0.0104(17) 0.0176(18) 0.0097(17) 0.0017(14) -0.0001(13) 0.0017(14) B9 0.0119(17) 0.0149(17) 0.0145(18) -0.0013(14) 0.0036(14) 0.0013(14) B10 0.0141(17) 0.0107(17) 0.0143(18) 0.0011(14) 0.0023(14) 0.0046(13) B11 0.0121(17) 0.0124(17) 0.0156(18) -0.0010(14) 0.0018(14) 0.0030(13) B12 0.0130(17) 0.0107(16) 0.0115(17) -0.0003(13) -0.0012(13) -0.0008(13) I1 0.01636(11) 0.01116(10) 0.01812(11) 0.00294(8) 0.00028(8) 0.00252(8) I2 0.01803(11) 0.01918(11) 0.01568(11) -0.00341(9) 0.00330(8) 0.00631(9) I3 0.01815(11) 0.01964(11) 0.01074(10) -0.00052(8) -0.00113(8) 0.00138(9) I4 0.01002(10) 0.02030(11) 0.02162(12) 0.00376(9) -0.00157(8) 0.00137(8) I5 0.01289(10) 0.01862(11) 0.02125(12) 0.00516(9) 0.00448(9) -0.00030(8) I6 0.02106(11) 0.01950(11) 0.01064(10) -0.00022(8) 0.00070(8) 0.00227(9) I7 0.01002(10) 0.02203(12) 0.01883(12) 0.00216(9) -0.00186(8) 0.00172(8) I8 0.01363(10) 0.01871(11) 0.01921(11) 0.00354(9) 0.00429(8) -0.00177(8) I9 0.02219(12) 0.01089(10) 0.01876(12) 0.00291(8) -0.00070(9) 0.00206(8) I10 0.02205(12) 0.02007(12) 0.02029(12) -0.00321(9) 0.00617(9) 0.00860(9) I11 0.02204(12) 0.01422(11) 0.01936(12) -0.00370(9) -0.00223(9) -0.00394(9) C1' 0.0216(18) 0.0115(16) 0.0226(19) 0.0019(14) 0.0025(15) -0.0017(13) C2' 0.0189(18) 0.0160(17) 0.024(2) -0.0014(14) 0.0045(15) -0.0041(14) C3' 0.0247(19) 0.0176(18) 0.022(2) 0.0008(15) -0.0021(15) -0.0004(15) C4' 0.0222(19) 0.0194(19) 0.030(2) 0.0009(16) 0.0032(16) -0.0014(15) C5' 0.0228(19) 0.0207(19) 0.032(2) -0.0043(16) 0.0106(17) -0.0050(15) C6' 0.025(2) 0.024(2) 0.023(2) 0.0005(16) 0.0027(16) -0.0049(16) C7' 0.0193(18) 0.0216(19) 0.024(2) -0.0013(15) -0.0024(15) -0.0004(14) F1' 0.0340(14) 0.0306(14) 0.0364(15) -0.0029(11) 0.0176(12) -0.0003(11) C8' 0.0223(18) 0.0168(17) 0.0172(18) 0.0035(14) 0.0011(14) -0.0011(14) C9' 0.029(2) 0.0150(17) 0.0199(19) 0.0012(14) 0.0031(15) -0.0023(15) C10' 0.028(2) 0.0181(18) 0.021(2) 0.0011(15) -0.0010(16) -0.0041(15) C11' 0.0189(18) 0.025(2) 0.027(2) 0.0106(16) 0.0035(16) 0.0006(15) C12' 0.0241(19) 0.0195(18) 0.022(2) 0.0026(15) 0.0059(15) 0.0018(15) C13' 0.0254(19) 0.0164(17) 0.0172(18) -0.0001(14) 0.0022(15) 0.0002(14) F2' 0.0229(12) 0.0358(14) 0.0438(16) 0.0028(12) 0.0021(11) -0.0003(11) C14' 0.0259(19) 0.0141(17) 0.0204(19) 0.0012(14) -0.0013(15) -0.0014(14) C15' 0.026(2) 0.0165(18) 0.025(2) -0.0043(15) 0.0027(16) 0.0002(15) C16' 0.033(2) 0.024(2) 0.024(2) -0.0058(16) 0.0040(17) 0.0007(17) C17' 0.032(2) 0.021(2) 0.033(2) -0.0106(17) -0.0068(18) 0.0072(17) C18' 0.0195(19) 0.022(2) 0.047(3) -0.0138(19) -0.0047(18) 0.0011(16) C19' 0.023(2) 0.0183(19) 0.037(2) -0.0024(17) 0.0039(18) 0.0006(15) F3' 0.035(2) 0.041(2) 0.0229(19) -0.0072(15) -0.0094(14) 0.0026(16) F3D 0.039(6) 0.028(5) 0.035(6) -0.002(4) 0.015(4) -0.008(4) C1S 0.0206(19) 0.0215(19) 0.031(2) -0.0026(16) 0.0022(16) -0.0039(15) C2S 0.028(2) 0.0196(18) 0.025(2) -0.0065(16) 0.0100(16) -0.0059(15) C3S 0.031(2) 0.0189(18) 0.023(2) -0.0002(15) -0.0002(16) -0.0072(16) C4S 0.025(2) 0.0177(19) 0.035(2) -0.0033(17) 0.0020(17) -0.0016(15) C5S 0.029(2) 0.022(2) 0.026(2) -0.0046(16) 0.0080(17) -0.0036(16) C6S 0.028(2) 0.026(2) 0.024(2) -0.0015(16) 0.0033(17) -0.0009(16) F1S 0.0244(13) 0.0487(17) 0.0440(17) 0.0006(13) 0.0006(12) 0.0067(12) C7S 0.025(2) 0.037(2) 0.030(2) -0.0040(19) 0.0010(18) 0.0047(18) F2S 0.018(2) 0.050(3) 0.050(4) -0.002(3) 0.008(2) 0.003(2) C8S 0.031(2) 0.034(2) 0.026(2) -0.0025(18) -0.0082(18) 0.0098(19) C9S 0.034(2) 0.033(2) 0.024(2) 0.0007(18) 0.0026(18) 0.0049(19) _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 B4 1.705(5) . ? C1 B6 1.708(5) . ? C1 B5 1.710(5) . ? C1 B2 1.718(5) . ? C1 B3 1.727(5) . ? B2 B7 1.781(5) . ? B2 B3 1.787(6) . ? B2 B6 1.787(5) . ? B2 B8 1.790(5) . ? B2 I1 2.149(4) . ? B3 B9 1.775(5) . ? B3 B8 1.783(6) . ? B3 B4 1.800(5) . ? B3 I2 2.144(4) . ? B4 B9 1.774(5) . ? B4 B10 1.782(5) . ? B4 B5 1.793(5) . ? B4 I3 2.147(4) . ? B5 B6 1.777(6) . ? B5 B10 1.778(6) . ? B5 B11 1.787(6) . ? B5 I4 2.141(4) . ? B6 B11 1.780(5) . ? B6 B7 1.783(5) . ? B6 I5 2.147(4) . ? B7 B8 1.787(5) . ? B7 B12 1.794(5) . ? B7 B11 1.799(5) . ? B7 I6 2.153(4) . ? B8 B9 1.797(5) . ? B8 B12 1.797(5) . ? B8 I7 2.145(4) . ? B9 B12 1.794(5) . ? B9 B10 1.797(5) . ? B9 I8 2.154(4) . ? B10 B11 1.790(6) . ? B10 B12 1.793(5) . ? B10 I9 2.154(4) . ? B11 B12 1.789(5) . ? B11 I10 2.150(4) . ? B12 I11 2.151(4) . ? C1' C8' 1.438(5) . ? C1' C2' 1.439(5) . ? C1' C14' 1.442(5) . ? C2' C7' 1.401(5) . ? C2' C3' 1.406(5) . ? C3' C4' 1.378(5) . ? C4' C5' 1.375(6) . ? C5' F1' 1.347(4) . ? C5' C6' 1.383(6) . ? C6' C7' 1.378(6) . ? C8' C13' 1.416(5) . ? C8' C9' 1.423(5) . ? C9' C10' 1.370(6) . ? C10' C11' 1.374(6) . ? C11' F2' 1.343(4) . ? C11' C12' 1.389(6) . ? C12' C13' 1.374(5) . ? C14' C19' 1.407(5) . ? C14' C15' 1.413(5) . ? C15' C16' 1.365(5) . ? C16' C17' 1.390(6) . ? C17' F3' 1.293(5) . ? C17' C18' 1.381(7) . ? C18' C19' 1.370(6) . ? C19' F3D 1.208(10) . ? C1S F1S 1.351(5) . ? C1S C6S 1.364(6) . ? C1S C2S 1.373(6) . ? C2S C3S 1.382(6) . ? C3S C4S 1.392(6) . ? C4S C5S 1.390(6) . ? C5S C6S 1.385(6) . ? C7S F2S 1.305(6) . ? C7S C9S 1.368(6) 3_566 ? C7S C8S 1.379(6) . ? C8S C9S 1.381(6) . ? C9S C7S 1.368(6) 3_566 ? 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 B4 C1 B6 115.1(3) . . ? B4 C1 B5 63.3(2) . . ? B6 C1 B5 62.7(2) . . ? B4 C1 B2 115.3(3) . . ? B6 C1 B2 62.9(2) . . ? B5 C1 B2 115.3(3) . . ? B4 C1 B3 63.3(2) . . ? B6 C1 B3 114.7(3) . . ? B5 C1 B3 115.8(3) . . ? B2 C1 B3 62.5(2) . . ? C1 B2 B7 104.3(3) . . ? C1 B2 B3 59.0(2) . . ? B7 B2 B3 108.0(3) . . ? C1 B2 B6 58.3(2) . . ? B7 B2 B6 60.0(2) . . ? B3 B2 B6 108.1(3) . . ? C1 B2 B8 104.4(3) . . ? B7 B2 B8 60.1(2) . . ? B3 B2 B8 59.8(2) . . ? B6 B2 B8 107.9(3) . . ? C1 B2 I1 119.9(2) . . ? B7 B2 I1 126.6(2) . . ? B3 B2 I1 119.4(2) . . ? B6 B2 I1 119.9(2) . . ? B8 B2 I1 126.6(2) . . ? C1 B3 B9 103.4(3) . . ? C1 B3 B8 104.3(3) . . ? B9 B3 B8 60.7(2) . . ? C1 B3 B2 58.5(2) . . ? B9 B3 B2 108.3(3) . . ? B8 B3 B2 60.2(2) . . ? C1 B3 B4 57.8(2) . . ? B9 B3 B4 59.5(2) . . ? B8 B3 B4 108.1(3) . . ? B2 B3 B4 107.4(3) . . ? C1 B3 I2 123.8(2) . . ? B9 B3 I2 124.0(2) . . ? B8 B3 I2 123.5(2) . . ? B2 B3 I2 120.8(2) . . ? B4 B3 I2 121.3(2) . . ? C1 B4 B9 104.4(3) . . ? C1 B4 B10 104.2(3) . . ? B9 B4 B10 60.7(2) . . ? C1 B4 B5 58.5(2) . . ? B9 B4 B5 108.2(3) . . ? B10 B4 B5 59.6(2) . . ? C1 B4 B3 59.0(2) . . ? B9 B4 B3 59.6(2) . . ? B10 B4 B3 108.2(3) . . ? B5 B4 B3 108.2(3) . . ? C1 B4 I3 120.7(2) . . ? B9 B4 I3 125.4(2) . . ? B10 B4 I3 126.2(2) . . ? B5 B4 I3 120.5(2) . . ? B3 B4 I3 119.3(2) . . ? C1 B5 B6 58.6(2) . . ? C1 B5 B10 104.2(3) . . ? B6 B5 B10 107.9(3) . . ? C1 B5 B11 104.4(3) . . ? B6 B5 B11 59.9(2) . . ? B10 B5 B11 60.3(2) . . ? C1 B5 B4 58.2(2) . . ? B6 B5 B4 107.6(3) . . ? B10 B5 B4 59.9(2) . . ? B11 B5 B4 108.0(3) . . ? C1 B5 I4 122.0(2) . . ? B6 B5 I4 120.0(2) . . ? B10 B5 I4 125.3(2) . . ? B11 B5 I4 124.5(2) . . ? B4 B5 I4 121.2(2) . . ? C1 B6 B5 58.7(2) . . ? C1 B6 B11 104.9(3) . . ? B5 B6 B11 60.3(2) . . ? C1 B6 B7 104.6(3) . . ? B5 B6 B7 108.9(3) . . ? B11 B6 B7 60.7(2) . . ? C1 B6 B2 58.8(2) . . ? B5 B6 B2 108.7(3) . . ? B11 B6 B2 108.7(3) . . ? B7 B6 B2 59.9(2) . . ? C1 B6 I5 122.5(2) . . ? B5 B6 I5 120.8(2) . . ? B11 B6 I5 124.3(2) . . ? B7 B6 I5 123.6(2) . . ? B2 B6 I5 119.7(2) . . ? B2 B7 B6 60.2(2) . . ? B2 B7 B8 60.2(2) . . ? B6 B7 B8 108.2(3) . . ? B2 B7 B12 108.0(3) . . ? B6 B7 B12 107.2(3) . . ? B8 B7 B12 60.2(2) . . ? B2 B7 B11 108.1(3) . . ? B6 B7 B11 59.6(2) . . ? B8 B7 B11 108.3(3) . . ? B12 B7 B11 59.7(2) . . ? B2 B7 I6 119.6(2) . . ? B6 B7 I6 120.6(2) . . ? B8 B7 I6 121.7(2) . . ? B12 B7 I6 124.1(2) . . ? B11 B7 I6 122.7(2) . . ? B3 B8 B7 108.0(3) . . ? B3 B8 B2 60.0(2) . . ? B7 B8 B2 59.7(2) . . ? B3 B8 B9 59.5(2) . . ? B7 B8 B9 107.7(3) . . ? B2 B8 B9 107.2(3) . . ? B3 B8 B12 107.7(3) . . ? B7 B8 B12 60.1(2) . . ? B2 B8 B12 107.5(3) . . ? B9 B8 B12 59.9(2) . . ? B3 B8 I7 120.7(2) . . ? B7 B8 I7 123.0(2) . . ? B2 B8 I7 122.3(2) . . ? B9 B8 I7 121.3(2) . . ? B12 B8 I7 122.4(2) . . ? B4 B9 B3 61.0(2) . . ? B4 B9 B12 108.0(3) . . ? B3 B9 B12 108.1(3) . . ? B4 B9 B8 108.6(3) . . ? B3 B9 B8 59.9(2) . . ? B12 B9 B8 60.1(2) . . ? B4 B9 B10 59.9(2) . . ? B3 B9 B10 108.7(3) . . ? B12 B9 B10 59.9(2) . . ? B8 B9 B10 108.2(3) . . ? B4 B9 I8 120.1(2) . . ? B3 B9 I8 119.6(2) . . ? B12 B9 I8 123.6(2) . . ? B8 B9 I8 121.8(2) . . ? B10 B9 I8 122.5(2) . . ? B5 B10 B4 60.5(2) . . ? B5 B10 B11 60.1(2) . . ? B4 B10 B11 108.3(3) . . ? B5 B10 B12 108.0(3) . . ? B4 B10 B12 107.7(3) . . ? B11 B10 B12 59.9(2) . . ? B5 B10 B9 107.9(3) . . ? B4 B10 B9 59.4(2) . . ? B11 B10 B9 107.9(3) . . ? B12 B10 B9 60.0(2) . . ? B5 B10 I9 121.1(2) . . ? B4 B10 I9 120.8(2) . . ? B11 B10 I9 122.3(2) . . ? B12 B10 I9 122.7(2) . . ? B9 B10 I9 121.8(2) . . ? B6 B11 B5 59.8(2) . . ? B6 B11 B12 107.6(3) . . ? B5 B11 B12 107.8(3) . . ? B6 B11 B10 107.3(3) . . ? B5 B11 B10 59.6(2) . . ? B12 B11 B10 60.1(2) . . ? B6 B11 B7 59.8(2) . . ? B5 B11 B7 107.7(3) . . ? B12 B11 B7 60.0(2) . . ? B10 B11 B7 107.9(3) . . ? B6 B11 I10 121.5(2) . . ? B5 B11 I10 121.3(2) . . ? B12 B11 I10 122.6(2) . . ? B10 B11 I10 122.1(2) . . ? B7 B11 I10 122.1(2) . . ? B11 B12 B10 59.9(2) . . ? B11 B12 B9 108.0(3) . . ? B10 B12 B9 60.1(2) . . ? B11 B12 B7 60.3(2) . . ? B10 B12 B7 108.0(3) . . ? B9 B12 B7 107.5(3) . . ? B11 B12 B8 108.3(3) . . ? B10 B12 B8 108.3(3) . . ? B9 B12 B8 60.0(2) . . ? B7 B12 B8 59.7(2) . . ? B11 B12 I11 120.6(2) . . ? B10 B12 I11 121.4(2) . . ? B9 B12 I11 122.7(2) . . ? B7 B12 I11 121.6(2) . . ? B8 B12 I11 122.3(2) . . ? C8' C1' C2' 121.7(3) . . ? C8' C1' C14' 120.8(3) . . ? C2' C1' C14' 117.4(3) . . ? C7' C2' C3' 119.1(4) . . ? C7' C2' C1' 122.0(4) . . ? C3' C2' C1' 118.9(4) . . ? C4' C3' C2' 120.7(4) . . ? C5' C4' C3' 117.8(4) . . ? F1' C5' C4' 117.8(4) . . ? F1' C5' C6' 118.2(4) . . ? C4' C5' C6' 124.0(4) . . ? C7' C6' C5' 117.7(4) . . ? C6' C7' C2' 120.7(4) . . ? C13' C8' C9' 118.8(3) . . ? C13' C8' C1' 120.9(3) . . ? C9' C8' C1' 120.3(3) . . ? C10' C9' C8' 120.5(4) . . ? C9' C10' C11' 118.2(4) . . ? F2' C11' C10' 118.6(4) . . ? F2' C11' C12' 117.4(4) . . ? C10' C11' C12' 124.0(4) . . ? C13' C12' C11' 118.0(4) . . ? C12' C13' C8' 120.5(4) . . ? C19' C14' C15' 118.1(4) . . ? C19' C14' C1' 120.3(4) . . ? C15' C14' C1' 121.1(3) . . ? C16' C15' C14' 120.5(4) . . ? C15' C16' C17' 119.4(4) . . ? F3' C17' C18' 117.9(4) . . ? F3' C17' C16' 120.4(4) . . ? C18' C17' C16' 121.6(4) . . ? C19' C18' C17' 118.7(4) . . ? F3D C19' C18' 111.8(6) . . ? F3D C19' C14' 126.9(6) . . ? C18' C19' C14' 121.3(4) . . ? F1S C1S C6S 118.2(4) . . ? F1S C1S C2S 118.5(4) . . ? C6S C1S C2S 123.3(4) . . ? C1S C2S C3S 118.1(4) . . ? C2S C3S C4S 120.5(4) . . ? C5S C4S C3S 119.3(4) . . ? C6S C5S C4S 120.5(4) . . ? C1S C6S C5S 118.2(4) . . ? F2S C7S C9S 120.2(5) . 3_566 ? F2S C7S C8S 117.5(5) . . ? C9S C7S C8S 122.3(4) 3_566 . ? C7S C8S C9S 118.7(4) . . ? C7S C9S C8S 119.0(4) 3_566 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag B4 C1 B2 B7 -66.5(3) . . . . ? B6 C1 B2 B7 40.1(2) . . . . ? B5 C1 B2 B7 4.5(4) . . . . ? B3 C1 B2 B7 -102.7(3) . . . . ? B4 C1 B2 B3 36.2(3) . . . . ? B6 C1 B2 B3 142.8(3) . . . . ? B5 C1 B2 B3 107.2(3) . . . . ? B4 C1 B2 B6 -106.6(3) . . . . ? B5 C1 B2 B6 -35.6(3) . . . . ? B3 C1 B2 B6 -142.8(3) . . . . ? B4 C1 B2 B8 -4.3(4) . . . . ? B6 C1 B2 B8 102.3(3) . . . . ? B5 C1 B2 B8 66.7(3) . . . . ? B3 C1 B2 B8 -40.5(2) . . . . ? B4 C1 B2 I1 144.7(2) . . . . ? B6 C1 B2 I1 -108.7(3) . . . . ? B5 C1 B2 I1 -144.4(2) . . . . ? B3 C1 B2 I1 108.4(3) . . . . ? B4 C1 B3 B9 -39.9(2) . . . . ? B6 C1 B3 B9 67.1(3) . . . . ? B5 C1 B3 B9 -3.1(4) . . . . ? B2 C1 B3 B9 103.4(3) . . . . ? B4 C1 B3 B8 -102.5(3) . . . . ? B6 C1 B3 B8 4.4(3) . . . . ? B5 C1 B3 B8 -65.8(3) . . . . ? B2 C1 B3 B8 40.7(2) . . . . ? B4 C1 B3 B2 -143.2(3) . . . . ? B6 C1 B3 B2 -36.3(3) . . . . ? B5 C1 B3 B2 -106.5(3) . . . . ? B6 C1 B3 B4 106.9(3) . . . . ? B5 C1 B3 B4 36.8(3) . . . . ? B2 C1 B3 B4 143.2(3) . . . . ? B4 C1 B3 I2 108.5(3) . . . . ? B6 C1 B3 I2 -144.6(2) . . . . ? B5 C1 B3 I2 145.3(3) . . . . ? B2 C1 B3 I2 -108.3(3) . . . . ? B7 B2 B3 C1 96.1(3) . . . . ? B6 B2 B3 C1 32.7(2) . . . . ? B8 B2 B3 C1 133.3(3) . . . . ? I1 B2 B3 C1 -109.2(3) . . . . ? C1 B2 B3 B9 -94.9(3) . . . . ? B7 B2 B3 B9 1.3(3) . . . . ? B6 B2 B3 B9 -62.1(3) . . . . ? B8 B2 B3 B9 38.4(2) . . . . ? I1 B2 B3 B9 156.0(2) . . . . ? C1 B2 B3 B8 -133.3(3) . . . . ? B7 B2 B3 B8 -37.2(2) . . . . ? B6 B2 B3 B8 -100.6(3) . . . . ? I1 B2 B3 B8 117.6(3) . . . . ? C1 B2 B3 B4 -32.0(2) . . . . ? B7 B2 B3 B4 64.1(3) . . . . ? B6 B2 B3 B4 0.7(3) . . . . ? B8 B2 B3 B4 101.2(3) . . . . ? I1 B2 B3 B4 -141.2(2) . . . . ? C1 B2 B3 I2 113.2(3) . . . . ? B7 B2 B3 I2 -150.7(2) . . . . ? B6 B2 B3 I2 145.9(2) . . . . ? B8 B2 B3 I2 -113.6(3) . . . . ? I1 B2 B3 I2 4.0(4) . . . . ? B6 C1 B4 B9 -66.2(3) . . . . ? B5 C1 B4 B9 -102.8(3) . . . . ? B2 C1 B4 B9 4.2(3) . . . . ? B3 C1 B4 B9 40.1(2) . . . . ? B6 C1 B4 B10 -3.4(3) . . . . ? B5 C1 B4 B10 -39.9(2) . . . . ? B2 C1 B4 B10 67.0(3) . . . . ? B3 C1 B4 B10 103.0(3) . . . . ? B6 C1 B4 B5 36.5(3) . . . . ? B2 C1 B4 B5 106.9(3) . . . . ? B3 C1 B4 B5 142.9(3) . . . . ? B6 C1 B4 B3 -106.3(3) . . . . ? B5 C1 B4 B3 -142.9(3) . . . . ? B2 C1 B4 B3 -35.9(3) . . . . ? B6 C1 B4 I3 145.8(2) . . . . ? B5 C1 B4 I3 109.2(3) . . . . ? B2 C1 B4 I3 -143.8(2) . . . . ? B3 C1 B4 I3 -107.9(3) . . . . ? B9 B3 B4 C1 133.7(3) . . . . ? B8 B3 B4 C1 95.9(3) . . . . ? B2 B3 B4 C1 32.3(2) . . . . ? I2 B3 B4 C1 -112.7(3) . . . . ? C1 B3 B4 B9 -133.7(3) . . . . ? B8 B3 B4 B9 -37.8(3) . . . . ? B2 B3 B4 B9 -101.3(3) . . . . ? I2 B3 B4 B9 113.7(3) . . . . ? C1 B3 B4 B10 -95.9(3) . . . . ? B9 B3 B4 B10 37.7(2) . . . . ? B8 B3 B4 B10 -0.1(3) . . . . ? B2 B3 B4 B10 -63.6(3) . . . . ? I2 B3 B4 B10 151.4(2) . . . . ? C1 B3 B4 B5 -32.8(2) . . . . ? B9 B3 B4 B5 100.9(3) . . . . ? B8 B3 B4 B5 63.1(3) . . . . ? B2 B3 B4 B5 -0.5(3) . . . . ? I2 B3 B4 B5 -145.5(2) . . . . ? C1 B3 B4 I3 110.2(3) . . . . ? B9 B3 B4 I3 -116.2(3) . . . . ? B8 B3 B4 I3 -153.9(2) . . . . ? B2 B3 B4 I3 142.5(2) . . . . ? I2 B3 B4 I3 -2.5(4) . . . . ? B4 C1 B5 B6 142.6(3) . . . . ? B2 C1 B5 B6 35.7(3) . . . . ? B3 C1 B5 B6 105.9(3) . . . . ? B4 C1 B5 B10 40.0(3) . . . . ? B6 C1 B5 B10 -102.6(3) . . . . ? B2 C1 B5 B10 -66.9(3) . . . . ? B3 C1 B5 B10 3.3(4) . . . . ? B4 C1 B5 B11 102.4(3) . . . . ? B6 C1 B5 B11 -40.2(2) . . . . ? B2 C1 B5 B11 -4.5(4) . . . . ? B3 C1 B5 B11 65.7(3) . . . . ? B6 C1 B5 B4 -142.6(3) . . . . ? B2 C1 B5 B4 -106.9(3) . . . . ? B3 C1 B5 B4 -36.8(3) . . . . ? B4 C1 B5 I4 -109.4(3) . . . . ? B6 C1 B5 I4 108.0(3) . . . . ? B2 C1 B5 I4 143.7(2) . . . . ? B3 C1 B5 I4 -146.1(2) . . . . ? B9 B4 B5 C1 96.0(3) . . . . ? B10 B4 B5 C1 133.9(3) . . . . ? B3 B4 B5 C1 33.0(2) . . . . ? I3 B4 B5 C1 -109.4(3) . . . . ? C1 B4 B5 B6 -32.9(2) . . . . ? B9 B4 B5 B6 63.1(3) . . . . ? B10 B4 B5 B6 100.9(3) . . . . ? B3 B4 B5 B6 0.1(3) . . . . ? I3 B4 B5 B6 -142.4(2) . . . . ? C1 B4 B5 B10 -133.9(3) . . . . ? B9 B4 B5 B10 -37.8(3) . . . . ? B3 B4 B5 B10 -100.9(3) . . . . ? I3 B4 B5 B10 116.7(3) . . . . ? C1 B4 B5 B11 -96.2(3) . . . . ? B9 B4 B5 B11 -0.1(3) . . . . ? B10 B4 B5 B11 37.7(2) . . . . ? B3 B4 B5 B11 -63.2(3) . . . . ? I3 B4 B5 B11 154.4(2) . . . . ? C1 B4 B5 I4 110.7(3) . . . . ? B9 B4 B5 I4 -153.3(2) . . . . ? B10 B4 B5 I4 -115.4(3) . . . . ? B3 B4 B5 I4 143.7(2) . . . . ? I3 B4 B5 I4 1.3(4) . . . . ? B4 C1 B6 B5 -36.8(3) . . . . ? B2 C1 B6 B5 -143.6(3) . . . . ? B3 C1 B6 B5 -107.5(3) . . . . ? B4 C1 B6 B11 3.7(3) . . . . ? B5 C1 B6 B11 40.5(2) . . . . ? B2 C1 B6 B11 -103.1(3) . . . . ? B3 C1 B6 B11 -67.0(3) . . . . ? B4 C1 B6 B7 66.7(3) . . . . ? B5 C1 B6 B7 103.5(3) . . . . ? B2 C1 B6 B7 -40.2(2) . . . . ? B3 C1 B6 B7 -4.0(3) . . . . ? B4 C1 B6 B2 106.8(3) . . . . ? B5 C1 B6 B2 143.6(3) . . . . ? B3 C1 B6 B2 36.1(3) . . . . ? B4 C1 B6 I5 -145.6(2) . . . . ? B5 C1 B6 I5 -108.8(3) . . . . ? B2 C1 B6 I5 107.5(3) . . . . ? B3 C1 B6 I5 143.7(2) . . . . ? B10 B5 B6 C1 96.0(3) . . . . ? B11 B5 B6 C1 133.7(3) . . . . ? B4 B5 B6 C1 32.8(2) . . . . ? I4 B5 B6 C1 -111.4(3) . . . . ? C1 B5 B6 B11 -133.7(3) . . . . ? B10 B5 B6 B11 -37.8(2) . . . . ? B4 B5 B6 B11 -101.0(3) . . . . ? I4 B5 B6 B11 114.9(3) . . . . ? C1 B5 B6 B7 -96.0(3) . . . . ? B10 B5 B6 B7 -0.1(3) . . . . ? B11 B5 B6 B7 37.7(3) . . . . ? B4 B5 B6 B7 -63.3(3) . . . . ? I4 B5 B6 B7 152.6(2) . . . . ? C1 B5 B6 B2 -32.4(2) . . . . ? B10 B5 B6 B2 63.6(3) . . . . ? B11 B5 B6 B2 101.3(3) . . . . ? B4 B5 B6 B2 0.4(3) . . . . ? I4 B5 B6 B2 -143.8(2) . . . . ? C1 B5 B6 I5 111.7(3) . . . . ? B10 B5 B6 I5 -152.3(2) . . . . ? B11 B5 B6 I5 -114.5(3) . . . . ? B4 B5 B6 I5 144.5(2) . . . . ? I4 B5 B6 I5 0.4(4) . . . . ? B7 B2 B6 C1 -133.8(3) . . . . ? B3 B2 B6 C1 -33.0(2) . . . . ? B8 B2 B6 C1 -96.2(3) . . . . ? I1 B2 B6 C1 108.7(3) . . . . ? C1 B2 B6 B5 32.4(2) . . . . ? B7 B2 B6 B5 -101.4(3) . . . . ? B3 B2 B6 B5 -0.6(3) . . . . ? B8 B2 B6 B5 -63.8(3) . . . . ? I1 B2 B6 B5 141.0(2) . . . . ? C1 B2 B6 B11 96.4(3) . . . . ? B7 B2 B6 B11 -37.4(3) . . . . ? B3 B2 B6 B11 63.4(3) . . . . ? B8 B2 B6 B11 0.2(4) . . . . ? I1 B2 B6 B11 -154.9(2) . . . . ? C1 B2 B6 B7 133.8(3) . . . . ? B3 B2 B6 B7 100.8(3) . . . . ? B8 B2 B6 B7 37.6(3) . . . . ? I1 B2 B6 B7 -117.5(3) . . . . ? C1 B2 B6 I5 -112.2(3) . . . . ? B7 B2 B6 I5 114.0(3) . . . . ? B3 B2 B6 I5 -145.2(2) . . . . ? B8 B2 B6 I5 151.6(2) . . . . ? I1 B2 B6 I5 -3.6(4) . . . . ? C1 B2 B7 B6 -39.3(2) . . . . ? B3 B2 B7 B6 -100.9(3) . . . . ? B8 B2 B7 B6 -137.9(3) . . . . ? I1 B2 B7 B6 106.7(3) . . . . ? C1 B2 B7 B8 98.6(3) . . . . ? B3 B2 B7 B8 37.0(2) . . . . ? B6 B2 B7 B8 137.9(3) . . . . ? I1 B2 B7 B8 -115.4(3) . . . . ? C1 B2 B7 B12 60.6(3) . . . . ? B3 B2 B7 B12 -1.0(3) . . . . ? B6 B2 B7 B12 99.9(3) . . . . ? B8 B2 B7 B12 -38.0(2) . . . . ? I1 B2 B7 B12 -153.4(2) . . . . ? C1 B2 B7 B11 -2.5(3) . . . . ? B3 B2 B7 B11 -64.1(3) . . . . ? B6 B2 B7 B11 36.8(3) . . . . ? B8 B2 B7 B11 -101.1(3) . . . . ? I1 B2 B7 B11 143.5(3) . . . . ? C1 B2 B7 I6 -149.7(2) . . . . ? B3 B2 B7 I6 148.8(2) . . . . ? B6 B2 B7 I6 -110.4(3) . . . . ? B8 B2 B7 I6 111.7(3) . . . . ? I1 B2 B7 I6 -3.6(4) . . . . ? C1 B6 B7 B2 39.7(2) . . . . ? B5 B6 B7 B2 101.1(3) . . . . ? B11 B6 B7 B2 138.7(3) . . . . ? I5 B6 B7 B2 -107.6(3) . . . . ? C1 B6 B7 B8 1.9(3) . . . . ? B5 B6 B7 B8 63.4(3) . . . . ? B11 B6 B7 B8 101.0(3) . . . . ? B2 B6 B7 B8 -37.8(3) . . . . ? I5 B6 B7 B8 -145.3(2) . . . . ? C1 B6 B7 B12 -61.6(3) . . . . ? B5 B6 B7 B12 -0.1(3) . . . . ? B11 B6 B7 B12 37.4(2) . . . . ? B2 B6 B7 B12 -101.3(3) . . . . ? I5 B6 B7 B12 151.1(2) . . . . ? C1 B6 B7 B11 -99.1(3) . . . . ? B5 B6 B7 B11 -37.6(3) . . . . ? B2 B6 B7 B11 -138.7(3) . . . . ? I5 B6 B7 B11 113.7(3) . . . . ? C1 B6 B7 I6 148.5(2) . . . . ? B5 B6 B7 I6 -150.0(2) . . . . ? B11 B6 B7 I6 -112.4(3) . . . . ? B2 B6 B7 I6 108.9(3) . . . . ? I5 B6 B7 I6 1.3(4) . . . . ? C1 B3 B8 B7 -2.9(3) . . . . ? B9 B3 B8 B7 -100.4(3) . . . . ? B2 B3 B8 B7 37.0(2) . . . . ? B4 B3 B8 B7 -63.2(3) . . . . ? I2 B3 B8 B7 146.2(2) . . . . ? C1 B3 B8 B2 -39.9(2) . . . . ? B9 B3 B8 B2 -137.4(3) . . . . ? B4 B3 B8 B2 -100.2(3) . . . . ? I2 B3 B8 B2 109.2(3) . . . . ? C1 B3 B8 B9 97.5(3) . . . . ? B2 B3 B8 B9 137.4(3) . . . . ? B4 B3 B8 B9 37.2(2) . . . . ? I2 B3 B8 B9 -113.4(3) . . . . ? C1 B3 B8 B12 60.6(3) . . . . ? B9 B3 B8 B12 -37.0(2) . . . . ? B2 B3 B8 B12 100.4(3) . . . . ? B4 B3 B8 B12 0.3(3) . . . . ? I2 B3 B8 B12 -150.4(2) . . . . ? C1 B3 B8 I7 -151.9(2) . . . . ? B9 B3 B8 I7 110.5(3) . . . . ? B2 B3 B8 I7 -112.1(3) . . . . ? B4 B3 B8 I7 147.8(2) . . . . ? I2 B3 B8 I7 -2.9(4) . . . . ? B2 B7 B8 B3 -37.1(3) . . . . ? B6 B7 B8 B3 0.6(4) . . . . ? B12 B7 B8 B3 100.5(3) . . . . ? B11 B7 B8 B3 63.7(3) . . . . ? I6 B7 B8 B3 -145.6(2) . . . . ? B6 B7 B8 B2 37.7(2) . . . . ? B12 B7 B8 B2 137.6(3) . . . . ? B11 B7 B8 B2 100.8(3) . . . . ? I6 B7 B8 B2 -108.5(3) . . . . ? B2 B7 B8 B9 -99.9(3) . . . . ? B6 B7 B8 B9 -62.2(3) . . . . ? B12 B7 B8 B9 37.7(3) . . . . ? B11 B7 B8 B9 0.9(4) . . . . ? I6 B7 B8 B9 151.6(2) . . . . ? B2 B7 B8 B12 -137.6(3) . . . . ? B6 B7 B8 B12 -99.9(3) . . . . ? B11 B7 B8 B12 -36.8(2) . . . . ? I6 B7 B8 B12 114.0(3) . . . . ? B2 B7 B8 I7 111.1(3) . . . . ? B6 B7 B8 I7 148.8(2) . . . . ? B12 B7 B8 I7 -111.4(3) . . . . ? B11 B7 B8 I7 -148.1(2) . . . . ? I6 B7 B8 I7 2.6(4) . . . . ? C1 B2 B8 B3 40.1(2) . . . . ? B7 B2 B8 B3 138.5(3) . . . . ? B6 B2 B8 B3 100.9(3) . . . . ? I1 B2 B8 B3 -106.0(3) . . . . ? C1 B2 B8 B7 -98.4(3) . . . . ? B3 B2 B8 B7 -138.5(3) . . . . ? B6 B2 B8 B7 -37.6(3) . . . . ? I1 B2 B8 B7 115.5(3) . . . . ? C1 B2 B8 B9 2.5(3) . . . . ? B7 B2 B8 B9 100.9(3) . . . . ? B3 B2 B8 B9 -37.6(2) . . . . ? B6 B2 B8 B9 63.3(3) . . . . ? I1 B2 B8 B9 -143.7(3) . . . . ? C1 B2 B8 B12 -60.6(3) . . . . ? B7 B2 B8 B12 37.8(3) . . . . ? B3 B2 B8 B12 -100.7(3) . . . . ? B6 B2 B8 B12 0.2(3) . . . . ? I1 B2 B8 B12 153.3(2) . . . . ? C1 B2 B8 I7 149.5(2) . . . . ? B7 B2 B8 I7 -112.2(3) . . . . ? B3 B2 B8 I7 109.4(3) . . . . ? B6 B2 B8 I7 -149.7(2) . . . . ? I1 B2 B8 I7 3.3(4) . . . . ? C1 B4 B9 B3 -39.8(2) . . . . ? B10 B4 B9 B3 -138.2(3) . . . . ? B5 B4 B9 B3 -100.9(3) . . . . ? I3 B4 B9 B3 106.2(3) . . . . ? C1 B4 B9 B12 61.4(3) . . . . ? B10 B4 B9 B12 -37.1(3) . . . . ? B5 B4 B9 B12 0.3(3) . . . . ? B3 B4 B9 B12 101.2(3) . . . . ? I3 B4 B9 B12 -152.7(2) . . . . ? C1 B4 B9 B8 -2.2(3) . . . . ? B10 B4 B9 B8 -100.7(3) . . . . ? B5 B4 B9 B8 -63.3(3) . . . . ? B3 B4 B9 B8 37.6(2) . . . . ? I3 B4 B9 B8 143.7(2) . . . . ? C1 B4 B9 B10 98.4(3) . . . . ? B5 B4 B9 B10 37.4(3) . . . . ? B3 B4 B9 B10 138.2(3) . . . . ? I3 B4 B9 B10 -115.6(3) . . . . ? C1 B4 B9 I8 -149.1(2) . . . . ? B10 B4 B9 I8 112.4(3) . . . . ? B5 B4 B9 I8 149.8(2) . . . . ? B3 B4 B9 I8 -109.3(3) . . . . ? I3 B4 B9 I8 -3.2(4) . . . . ? C1 B3 B9 B4 39.0(2) . . . . ? B8 B3 B9 B4 138.1(3) . . . . ? B2 B3 B9 B4 99.9(3) . . . . ? I2 B3 B9 B4 -109.2(3) . . . . ? C1 B3 B9 B12 -62.0(3) . . . . ? B8 B3 B9 B12 37.1(2) . . . . ? B2 B3 B9 B12 -1.1(3) . . . . ? B4 B3 B9 B12 -101.0(3) . . . . ? I2 B3 B9 B12 149.8(2) . . . . ? C1 B3 B9 B8 -99.1(3) . . . . ? B2 B3 B9 B8 -38.2(2) . . . . ? B4 B3 B9 B8 -138.1(3) . . . . ? I2 B3 B9 B8 112.7(3) . . . . ? C1 B3 B9 B10 1.5(3) . . . . ? B8 B3 B9 B10 100.6(3) . . . . ? B2 B3 B9 B10 62.4(3) . . . . ? B4 B3 B9 B10 -37.5(3) . . . . ? I2 B3 B9 B10 -146.7(2) . . . . ? C1 B3 B9 I8 149.2(2) . . . . ? B8 B3 B9 I8 -111.7(3) . . . . ? B2 B3 B9 I8 -150.0(2) . . . . ? B4 B3 B9 I8 110.2(3) . . . . ? I2 B3 B9 I8 0.9(4) . . . . ? B3 B8 B9 B4 -38.0(3) . . . . ? B7 B8 B9 B4 62.7(3) . . . . ? B2 B8 B9 B4 -0.2(3) . . . . ? B12 B8 B9 B4 100.5(3) . . . . ? I7 B8 B9 B4 -147.6(2) . . . . ? B7 B8 B9 B3 100.8(3) . . . . ? B2 B8 B9 B3 37.9(2) . . . . ? B12 B8 B9 B3 138.5(3) . . . . ? I7 B8 B9 B3 -109.5(3) . . . . ? B3 B8 B9 B12 -138.5(3) . . . . ? B7 B8 B9 B12 -37.8(3) . . . . ? B2 B8 B9 B12 -100.7(3) . . . . ? I7 B8 B9 B12 111.9(3) . . . . ? B3 B8 B9 B10 -101.5(3) . . . . ? B7 B8 B9 B10 -0.7(4) . . . . ? B2 B8 B9 B10 -63.6(3) . . . . ? B12 B8 B9 B10 37.0(3) . . . . ? I7 B8 B9 B10 149.0(2) . . . . ? B3 B8 B9 I8 108.2(3) . . . . ? B7 B8 B9 I8 -151.0(2) . . . . ? B2 B8 B9 I8 146.1(2) . . . . ? B12 B8 B9 I8 -113.3(3) . . . . ? I7 B8 B9 I8 -1.3(4) . . . . ? C1 B5 B10 B4 -39.2(2) . . . . ? B6 B5 B10 B4 -100.3(3) . . . . ? B11 B5 B10 B4 -137.9(3) . . . . ? I4 B5 B10 B4 108.9(3) . . . . ? C1 B5 B10 B11 98.7(3) . . . . ? B6 B5 B10 B11 37.6(2) . . . . ? B4 B5 B10 B11 137.9(3) . . . . ? I4 B5 B10 B11 -113.2(3) . . . . ? C1 B5 B10 B12 61.4(3) . . . . ? B6 B5 B10 B12 0.2(3) . . . . ? B11 B5 B10 B12 -37.4(2) . . . . ? B4 B5 B10 B12 100.6(3) . . . . ? I4 B5 B10 B12 -150.6(2) . . . . ? C1 B5 B10 B9 -2.0(3) . . . . ? B6 B5 B10 B9 -63.1(3) . . . . ? B11 B5 B10 B9 -100.8(3) . . . . ? B4 B5 B10 B9 37.2(3) . . . . ? I4 B5 B10 B9 146.0(3) . . . . ? C1 B5 B10 I9 -149.4(2) . . . . ? B6 B5 B10 I9 149.5(2) . . . . ? B11 B5 B10 I9 111.9(3) . . . . ? B4 B5 B10 I9 -110.2(3) . . . . ? I4 B5 B10 I9 -1.3(4) . . . . ? C1 B4 B10 B5 39.3(2) . . . . ? B9 B4 B10 B5 138.1(3) . . . . ? B3 B4 B10 B5 100.9(3) . . . . ? I3 B4 B10 B5 -107.5(3) . . . . ? C1 B4 B10 B11 1.6(3) . . . . ? B9 B4 B10 B11 100.4(3) . . . . ? B5 B4 B10 B11 -37.7(3) . . . . ? B3 B4 B10 B11 63.2(3) . . . . ? I3 B4 B10 B11 -145.3(2) . . . . ? C1 B4 B10 B12 -61.7(3) . . . . ? B9 B4 B10 B12 37.0(3) . . . . ? B5 B4 B10 B12 -101.1(3) . . . . ? B3 B4 B10 B12 -0.2(3) . . . . ? I3 B4 B10 B12 151.4(2) . . . . ? C1 B4 B10 B9 -98.7(3) . . . . ? B5 B4 B10 B9 -138.1(3) . . . . ? B3 B4 B10 B9 -37.2(2) . . . . ? I3 B4 B10 B9 114.4(3) . . . . ? C1 B4 B10 I9 150.1(2) . . . . ? B9 B4 B10 I9 -111.2(3) . . . . ? B5 B4 B10 I9 110.7(3) . . . . ? B3 B4 B10 I9 -148.4(2) . . . . ? I3 B4 B10 I9 3.2(4) . . . . ? B4 B9 B10 B5 -37.6(3) . . . . ? B3 B9 B10 B5 0.3(4) . . . . ? B12 B9 B10 B5 100.9(3) . . . . ? B8 B9 B10 B5 63.8(3) . . . . ? I8 B9 B10 B5 -146.2(2) . . . . ? B3 B9 B10 B4 37.9(3) . . . . ? B12 B9 B10 B4 138.5(3) . . . . ? B8 B9 B10 B4 101.4(3) . . . . ? I8 B9 B10 B4 -108.6(3) . . . . ? B4 B9 B10 B11 -101.1(3) . . . . ? B3 B9 B10 B11 -63.2(3) . . . . ? B12 B9 B10 B11 37.4(3) . . . . ? B8 B9 B10 B11 0.3(4) . . . . ? I8 B9 B10 B11 150.3(2) . . . . ? B4 B9 B10 B12 -138.5(3) . . . . ? B3 B9 B10 B12 -100.6(3) . . . . ? B8 B9 B10 B12 -37.1(3) . . . . ? I8 B9 B10 B12 112.9(3) . . . . ? B4 B9 B10 I9 109.4(3) . . . . ? B3 B9 B10 I9 147.4(2) . . . . ? B12 B9 B10 I9 -112.1(3) . . . . ? B8 B9 B10 I9 -149.2(2) . . . . ? I8 B9 B10 I9 0.9(4) . . . . ? C1 B6 B11 B5 -39.7(2) . . . . ? B7 B6 B11 B5 -138.4(3) . . . . ? B2 B6 B11 B5 -101.3(3) . . . . ? I5 B6 B11 B5 108.9(3) . . . . ? C1 B6 B11 B12 61.0(3) . . . . ? B5 B6 B11 B12 100.7(3) . . . . ? B7 B6 B11 B12 -37.7(3) . . . . ? B2 B6 B11 B12 -0.6(4) . . . . ? I5 B6 B11 B12 -150.4(2) . . . . ? C1 B6 B11 B10 -2.4(3) . . . . ? B5 B6 B11 B10 37.4(2) . . . . ? B7 B6 B11 B10 -101.0(3) . . . . ? B2 B6 B11 B10 -64.0(3) . . . . ? I5 B6 B11 B10 146.3(2) . . . . ? C1 B6 B11 B7 98.7(3) . . . . ? B5 B6 B11 B7 138.4(3) . . . . ? B2 B6 B11 B7 37.0(3) . . . . ? I5 B6 B11 B7 -112.7(3) . . . . ? C1 B6 B11 I10 -150.0(2) . . . . ? B5 B6 B11 I10 -110.3(3) . . . . ? B7 B6 B11 I10 111.3(3) . . . . ? B2 B6 B11 I10 148.3(2) . . . . ? I5 B6 B11 I10 -1.4(4) . . . . ? C1 B5 B11 B6 39.6(2) . . . . ? B10 B5 B11 B6 137.8(3) . . . . ? B4 B5 B11 B6 100.3(3) . . . . ? I4 B5 B11 B6 -107.6(3) . . . . ? C1 B5 B11 B12 -60.8(3) . . . . ? B6 B5 B11 B12 -100.4(3) . . . . ? B10 B5 B11 B12 37.4(2) . . . . ? B4 B5 B11 B12 -0.1(3) . . . . ? I4 B5 B11 B12 152.0(2) . . . . ? C1 B5 B11 B10 -98.3(3) . . . . ? B6 B5 B11 B10 -137.8(3) . . . . ? B4 B5 B11 B10 -37.5(2) . . . . ? I4 B5 B11 B10 114.5(3) . . . . ? C1 B5 B11 B7 2.5(3) . . . . ? B6 B5 B11 B7 -37.0(2) . . . . ? B10 B5 B11 B7 100.8(3) . . . . ? B4 B5 B11 B7 63.3(3) . . . . ? I4 B5 B11 B7 -144.7(3) . . . . ? C1 B5 B11 I10 150.3(2) . . . . ? B6 B5 B11 I10 110.7(3) . . . . ? B10 B5 B11 I10 -111.4(3) . . . . ? B4 B5 B11 I10 -149.0(2) . . . . ? I4 B5 B11 I10 3.1(4) . . . . ? B5 B10 B11 B6 -37.4(2) . . . . ? B4 B10 B11 B6 0.5(3) . . . . ? B12 B10 B11 B6 100.7(3) . . . . ? B9 B10 B11 B6 63.3(3) . . . . ? I9 B10 B11 B6 -147.4(2) . . . . ? B4 B10 B11 B5 37.9(2) . . . . ? B12 B10 B11 B5 138.1(3) . . . . ? B9 B10 B11 B5 100.7(3) . . . . ? I9 B10 B11 B5 -110.0(3) . . . . ? B5 B10 B11 B12 -138.1(3) . . . . ? B4 B10 B11 B12 -100.2(3) . . . . ? B9 B10 B11 B12 -37.4(2) . . . . ? I9 B10 B11 B12 111.9(3) . . . . ? B5 B10 B11 B7 -100.4(3) . . . . ? B4 B10 B11 B7 -62.6(3) . . . . ? B12 B10 B11 B7 37.7(2) . . . . ? B9 B10 B11 B7 0.3(4) . . . . ? I9 B10 B11 B7 149.5(2) . . . . ? B5 B10 B11 I10 110.0(3) . . . . ? B4 B10 B11 I10 147.9(2) . . . . ? B12 B10 B11 I10 -111.9(3) . . . . ? B9 B10 B11 I10 -149.3(2) . . . . ? I9 B10 B11 I10 0.0(4) . . . . ? B2 B7 B11 B6 -37.0(3) . . . . ? B8 B7 B11 B6 -100.7(3) . . . . ? B12 B7 B11 B6 -137.7(3) . . . . ? I6 B7 B11 B6 108.9(3) . . . . ? B2 B7 B11 B5 0.0(4) . . . . ? B6 B7 B11 B5 37.0(3) . . . . ? B8 B7 B11 B5 -63.7(3) . . . . ? B12 B7 B11 B5 -100.7(3) . . . . ? I6 B7 B11 B5 145.9(2) . . . . ? B2 B7 B11 B12 100.7(3) . . . . ? B6 B7 B11 B12 137.7(3) . . . . ? B8 B7 B11 B12 37.0(3) . . . . ? I6 B7 B11 B12 -113.4(3) . . . . ? B2 B7 B11 B10 63.0(3) . . . . ? B6 B7 B11 B10 100.0(3) . . . . ? B8 B7 B11 B10 -0.7(4) . . . . ? B12 B7 B11 B10 -37.7(3) . . . . ? I6 B7 B11 B10 -151.1(2) . . . . ? B2 B7 B11 I10 -147.4(2) . . . . ? B6 B7 B11 I10 -110.4(3) . . . . ? B8 B7 B11 I10 148.8(2) . . . . ? B12 B7 B11 I10 111.9(3) . . . . ? I6 B7 B11 I10 -1.5(4) . . . . ? B6 B11 B12 B10 -100.3(3) . . . . ? B5 B11 B12 B10 -37.2(3) . . . . ? B7 B11 B12 B10 -137.8(3) . . . . ? I10 B11 B12 B10 111.2(3) . . . . ? B6 B11 B12 B9 -62.8(3) . . . . ? B5 B11 B12 B9 0.3(3) . . . . ? B10 B11 B12 B9 37.5(2) . . . . ? B7 B11 B12 B9 -100.3(3) . . . . ? I10 B11 B12 B9 148.7(2) . . . . ? B6 B11 B12 B7 37.5(3) . . . . ? B5 B11 B12 B7 100.6(3) . . . . ? B10 B11 B12 B7 137.8(3) . . . . ? I10 B11 B12 B7 -111.0(3) . . . . ? B6 B11 B12 B8 0.8(4) . . . . ? B5 B11 B12 B8 63.8(3) . . . . ? B10 B11 B12 B8 101.0(3) . . . . ? B7 B11 B12 B8 -36.8(3) . . . . ? I10 B11 B12 B8 -147.8(2) . . . . ? B6 B11 B12 I11 148.8(2) . . . . ? B5 B11 B12 I11 -148.1(2) . . . . ? B10 B11 B12 I11 -110.9(3) . . . . ? B7 B11 B12 I11 111.3(3) . . . . ? I10 B11 B12 I11 0.2(4) . . . . ? B5 B10 B12 B11 37.5(2) . . . . ? B4 B10 B12 B11 101.4(3) . . . . ? B9 B10 B12 B11 138.1(3) . . . . ? I9 B10 B12 B11 -111.2(3) . . . . ? B5 B10 B12 B9 -100.6(3) . . . . ? B4 B10 B12 B9 -36.8(2) . . . . ? B11 B10 B12 B9 -138.1(3) . . . . ? I9 B10 B12 B9 110.7(3) . . . . ? B5 B10 B12 B7 -0.3(3) . . . . ? B4 B10 B12 B7 63.6(3) . . . . ? B11 B10 B12 B7 -37.8(2) . . . . ? B9 B10 B12 B7 100.3(3) . . . . ? I9 B10 B12 B7 -149.0(2) . . . . ? B5 B10 B12 B8 -63.5(3) . . . . ? B4 B10 B12 B8 0.4(4) . . . . ? B11 B10 B12 B8 -101.0(3) . . . . ? B9 B10 B12 B8 37.2(3) . . . . ? I9 B10 B12 B8 147.8(2) . . . . ? B5 B10 B12 I11 147.1(2) . . . . ? B4 B10 B12 I11 -149.1(2) . . . . ? B11 B10 B12 I11 109.6(3) . . . . ? B9 B10 B12 I11 -112.3(3) . . . . ? I9 B10 B12 I11 -1.6(4) . . . . ? B4 B9 B12 B11 -0.4(3) . . . . ? B3 B9 B12 B11 64.1(3) . . . . ? B8 B9 B12 B11 101.2(3) . . . . ? B10 B9 B12 B11 -37.4(2) . . . . ? I8 B9 B12 B11 -148.5(2) . . . . ? B4 B9 B12 B10 37.0(2) . . . . ? B3 B9 B12 B10 101.5(3) . . . . ? B8 B9 B12 B10 138.6(3) . . . . ? I8 B9 B12 B10 -111.1(3) . . . . ? B4 B9 B12 B7 -64.0(3) . . . . ? B3 B9 B12 B7 0.5(3) . . . . ? B8 B9 B12 B7 37.5(2) . . . . ? B10 B9 B12 B7 -101.0(3) . . . . ? I8 B9 B12 B7 147.8(2) . . . . ? B4 B9 B12 B8 -101.5(3) . . . . ? B3 B9 B12 B8 -37.0(3) . . . . ? B10 B9 B12 B8 -138.6(3) . . . . ? I8 B9 B12 B8 110.3(3) . . . . ? B4 B9 B12 I11 147.2(2) . . . . ? B3 B9 B12 I11 -148.3(2) . . . . ? B8 B9 B12 I11 -111.2(3) . . . . ? B10 B9 B12 I11 110.2(3) . . . . ? I8 B9 B12 I11 -0.9(4) . . . . ? B2 B7 B12 B11 -100.8(3) . . . . ? B6 B7 B12 B11 -37.4(2) . . . . ? B8 B7 B12 B11 -138.8(3) . . . . ? I6 B7 B12 B11 111.1(3) . . . . ? B2 B7 B12 B10 -63.2(3) . . . . ? B6 B7 B12 B10 0.3(3) . . . . ? B8 B7 B12 B10 -101.2(3) . . . . ? B11 B7 B12 B10 37.7(2) . . . . ? I6 B7 B12 B10 148.8(2) . . . . ? B2 B7 B12 B9 0.3(3) . . . . ? B6 B7 B12 B9 63.8(3) . . . . ? B8 B7 B12 B9 -37.7(2) . . . . ? B11 B7 B12 B9 101.1(3) . . . . ? I6 B7 B12 B9 -147.7(2) . . . . ? B2 B7 B12 B8 38.0(2) . . . . ? B6 B7 B12 B8 101.5(3) . . . . ? B11 B7 B12 B8 138.8(3) . . . . ? I6 B7 B12 B8 -110.0(3) . . . . ? B2 B7 B12 I11 149.5(2) . . . . ? B6 B7 B12 I11 -147.0(2) . . . . ? B8 B7 B12 I11 111.5(3) . . . . ? B11 B7 B12 I11 -109.7(3) . . . . ? I6 B7 B12 I11 1.5(4) . . . . ? B3 B8 B12 B11 -63.9(3) . . . . ? B7 B8 B12 B11 37.0(3) . . . . ? B2 B8 B12 B11 -0.6(4) . . . . ? B9 B8 B12 B11 -100.7(3) . . . . ? I7 B8 B12 B11 149.3(2) . . . . ? B3 B8 B12 B10 -0.4(4) . . . . ? B7 B8 B12 B10 100.5(3) . . . . ? B2 B8 B12 B10 62.9(3) . . . . ? B9 B8 B12 B10 -37.2(3) . . . . ? I7 B8 B12 B10 -147.2(2) . . . . ? B3 B8 B12 B9 36.8(3) . . . . ? B7 B8 B12 B9 137.7(3) . . . . ? B2 B8 B12 B9 100.1(3) . . . . ? I7 B8 B12 B9 -110.0(3) . . . . ? B3 B8 B12 B7 -100.9(3) . . . . ? B2 B8 B12 B7 -37.6(3) . . . . ? B9 B8 B12 B7 -137.7(3) . . . . ? I7 B8 B12 B7 112.3(3) . . . . ? B3 B8 B12 I11 148.7(2) . . . . ? B7 B8 B12 I11 -110.4(3) . . . . ? B2 B8 B12 I11 -148.0(2) . . . . ? B9 B8 B12 I11 111.9(3) . . . . ? I7 B8 B12 I11 1.9(4) . . . . ? C8' C1' C2' C7' -36.6(5) . . . . ? C14' C1' C2' C7' 147.1(4) . . . . ? C8' C1' C2' C3' 143.2(4) . . . . ? C14' C1' C2' C3' -33.1(5) . . . . ? C7' C2' C3' C4' 0.8(6) . . . . ? C1' C2' C3' C4' -178.9(3) . . . . ? C2' C3' C4' C5' -2.5(6) . . . . ? C3' C4' C5' F1' -179.2(3) . . . . ? C3' C4' C5' C6' 1.4(6) . . . . ? F1' C5' C6' C7' -178.2(3) . . . . ? C4' C5' C6' C7' 1.2(6) . . . . ? C5' C6' C7' C2' -2.9(6) . . . . ? C3' C2' C7' C6' 1.9(6) . . . . ? C1' C2' C7' C6' -178.3(4) . . . . ? C2' C1' C8' C13' 153.8(4) . . . . ? C14' C1' C8' C13' -30.1(5) . . . . ? C2' C1' C8' C9' -26.0(5) . . . . ? C14' C1' C8' C9' 150.2(4) . . . . ? C13' C8' C9' C10' 0.9(6) . . . . ? C1' C8' C9' C10' -179.4(4) . . . . ? C8' C9' C10' C11' -2.0(6) . . . . ? C9' C10' C11' F2' -179.1(3) . . . . ? C9' C10' C11' C12' 2.0(6) . . . . ? F2' C11' C12' C13' -179.6(3) . . . . ? C10' C11' C12' C13' -0.7(6) . . . . ? C11' C12' C13' C8' -0.6(6) . . . . ? C9' C8' C13' C12' 0.5(5) . . . . ? C1' C8' C13' C12' -179.3(4) . . . . ? C8' C1' C14' C19' 144.1(4) . . . . ? C2' C1' C14' C19' -39.6(5) . . . . ? C8' C1' C14' C15' -43.6(5) . . . . ? C2' C1' C14' C15' 132.7(4) . . . . ? C19' C14' C15' C16' 5.4(6) . . . . ? C1' C14' C15' C16' -167.1(4) . . . . ? C14' C15' C16' C17' -5.0(6) . . . . ? C15' C16' C17' F3' -178.2(4) . . . . ? C15' C16' C17' C18' -0.1(6) . . . . ? F3' C17' C18' C19' -177.2(4) . . . . ? C16' C17' C18' C19' 4.6(6) . . . . ? C17' C18' C19' F3D 177.9(6) . . . . ? C17' C18' C19' C14' -4.1(6) . . . . ? C15' C14' C19' F3D 176.9(7) . . . . ? C1' C14' C19' F3D -10.6(9) . . . . ? C15' C14' C19' C18' -0.8(6) . . . . ? C1' C14' C19' C18' 171.8(4) . . . . ? F1S C1S C2S C3S 178.7(3) . . . . ? C6S C1S C2S C3S -1.2(6) . . . . ? C1S C2S C3S C4S 0.3(6) . . . . ? C2S C3S C4S C5S 0.8(6) . . . . ? C3S C4S C5S C6S -1.1(6) . . . . ? F1S C1S C6S C5S -179.0(4) . . . . ? C2S C1S C6S C5S 1.0(6) . . . . ? C4S C5S C6S C1S 0.2(6) . . . . ? F2S C7S C8S C9S -178.4(5) . . . . ? C9S C7S C8S C9S -1.4(8) 3_566 . . . ? C7S C8S C9S C7S 1.4(7) . . . 3_566 ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 30.51 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.648 _refine_diff_density_min -0.624 _refine_diff_density_rms 0.176 # Attachment 'cr231_0m_revised.cif' data_cr231_0m _database_code_depnum_ccdc_archive 'CCDC 629490' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C20 H14 B11 F4 I11' _chemical_formula_weight 1845.12 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 '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 9.9226(2) _cell_length_b 14.4389(2) _cell_length_c 14.8328(2) _cell_angle_alpha 81.5320(6) _cell_angle_beta 85.2332(6) _cell_angle_gamma 76.9732(6) _cell_volume 2045.10(6) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9287 _cell_measurement_theta_min 2.47 _cell_measurement_theta_max 44.53 _exptl_crystal_description 'prism frag' _exptl_crystal_colour yellow _exptl_crystal_size_max 0.27 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 2.996 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1616 _exptl_absorpt_coefficient_mu 8.366 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.2102 _exptl_absorpt_correction_T_max 0.4463 _exptl_absorpt_process_details 'Bruker SADABS' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 180818 _diffrn_reflns_av_R_equivalents 0.0337 _diffrn_reflns_av_sigmaI/netI 0.0230 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.46 _diffrn_reflns_theta_max 43.11 _reflns_number_total 30004 _reflns_number_gt 25344 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _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^)+(0.0312P)^2^+10.8041P] 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 30004 _refine_ls_number_parameters 541 _refine_ls_number_restraints 291 _refine_ls_R_factor_all 0.0518 _refine_ls_R_factor_gt 0.0417 _refine_ls_wR_factor_ref 0.0993 _refine_ls_wR_factor_gt 0.0951 _refine_ls_goodness_of_fit_ref 1.105 _refine_ls_restrained_S_all 1.100 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.2391(3) 0.72800(19) 0.12501(18) 0.0137(4) Uani 1 1 d D . . H1 H 0.2678(14) 0.7454(10) 0.0627(7) 0.016 Uiso 1 1 d D . . B2 B 0.3390(3) 0.6294(2) 0.1844(2) 0.0130(4) Uani 1 1 d D . . B3 B 0.1718(3) 0.6270(2) 0.1501(2) 0.0164(5) Uani 1 1 d D . . B4 B 0.0645(3) 0.7440(2) 0.1521(2) 0.0153(4) Uani 1 1 d D . . B5 B 0.1662(3) 0.8191(2) 0.1878(2) 0.0148(4) Uani 1 1 d D . . B6 B 0.3364(3) 0.7476(2) 0.2082(2) 0.0135(4) Uani 1 1 d D . . B7 B 0.3223(3) 0.6535(2) 0.29978(19) 0.0133(4) Uani 1 1 d . . . B8 B 0.2192(3) 0.5804(2) 0.2635(2) 0.0151(4) Uani 1 1 d . . . B9 B 0.0489(3) 0.6512(2) 0.2441(2) 0.0175(5) Uani 1 1 d . . . B10 B 0.0459(3) 0.7701(2) 0.2674(2) 0.0162(5) Uani 1 1 d . . . B11 B 0.2150(3) 0.7717(2) 0.3017(2) 0.0148(4) Uani 1 1 d . . . B12 B 0.1415(3) 0.6682(2) 0.3369(2) 0.0164(5) Uani 1 1 d . . . I1 I 0.522335(19) 0.548087(14) 0.121933(14) 0.01806(3) Uani 1 1 d . . . I2 I 0.15151(2) 0.541365(17) 0.047008(17) 0.02473(4) Uani 1 1 d . . . I3 I -0.08791(2) 0.799229(16) 0.051978(15) 0.02228(4) Uani 1 1 d . . . I4 I 0.13883(2) 0.966615(13) 0.130229(15) 0.02097(4) Uani 1 1 d . . . I5 I 0.51685(2) 0.807070(14) 0.176937(15) 0.01925(3) Uani 1 1 d . . . I6 I 0.48810(2) 0.593369(13) 0.388943(13) 0.01748(3) Uani 1 1 d . . . I7 I 0.25356(2) 0.428370(13) 0.309195(17) 0.02266(4) Uani 1 1 d . . . I8 I -0.13193(2) 0.590668(17) 0.26487(2) 0.02846(5) Uani 1 1 d . . . I9 I -0.13792(2) 0.864349(16) 0.314760(17) 0.02681(5) Uani 1 1 d . . . I10 I 0.24844(3) 0.863013(15) 0.395677(14) 0.02388(4) Uani 1 1 d . . . I11 I 0.07971(3) 0.628765(17) 0.477634(15) 0.02714(5) Uani 1 1 d . . . C1' C 0.6670(4) 0.2745(2) 0.3348(2) 0.0221(5) Uani 1 1 d . . . C2' C 0.5742(4) 0.2121(2) 0.3706(2) 0.0206(5) Uani 1 1 d . . . C3' C 0.4697(4) 0.2437(2) 0.4356(2) 0.0241(6) Uani 1 1 d . . . H3'A H 0.4632 0.3038 0.4563 0.029 Uiso 1 1 calc R . . C4' C 0.3762(5) 0.1881(3) 0.4697(3) 0.0297(7) Uani 1 1 d . . . H4'A H 0.3055 0.2086 0.5142 0.036 Uiso 1 1 calc R . . C5' C 0.3886(5) 0.1016(3) 0.4371(3) 0.0348(9) Uani 1 1 d . . . C6' C 0.4889(6) 0.0683(3) 0.3716(3) 0.0383(10) Uani 1 1 d . . . H6'A H 0.4924 0.0090 0.3500 0.046 Uiso 1 1 calc R . . C7' C 0.5837(5) 0.1239(3) 0.3387(3) 0.0287(7) Uani 1 1 d . . . H7'A H 0.6547 0.1025 0.2947 0.034 Uiso 1 1 calc R . . C8' C 0.8110(4) 0.2447(2) 0.3112(2) 0.0222(5) Uani 1 1 d . . . C9' C 0.8861(4) 0.1539(3) 0.3455(3) 0.0296(7) Uani 1 1 d . . . H9'A H 0.8402 0.1096 0.3825 0.036 Uiso 1 1 calc R . . C10' C 1.0272(5) 0.1286(4) 0.3255(5) 0.0483(13) Uani 1 1 d . . . H10A H 1.0798 0.0677 0.3491 0.058 Uiso 1 1 calc R . . C11' C 1.0891(5) 0.1940(5) 0.2708(5) 0.0473(13) Uani 1 1 d . . . C12' C 1.0179(5) 0.2834(4) 0.2322(4) 0.0427(11) Uani 1 1 d . . . H12A H 1.0637 0.3252 0.1918 0.051 Uiso 1 1 calc R . . C13' C 0.8794(5) 0.3088(3) 0.2546(3) 0.0311(7) Uani 1 1 d . . . H13A H 0.8285 0.3705 0.2317 0.037 Uiso 1 1 calc R . . F1' F 0.6193(3) 0.3668(2) 0.3244(3) 0.0491(9) Uani 1 1 d . . . F2' F 0.2971(4) 0.0478(3) 0.4700(3) 0.0562(11) Uani 1 1 d . . . F3' F 1.2264(4) 0.1700(4) 0.2538(5) 0.0897(18) Uani 1 1 d . . . C1S C 0.4498(12) 0.1816(12) 0.0967(6) 0.038(3) Uani 0.490(4) 1 d PDU A 1 C2S C 0.536(2) 0.0919(9) 0.0985(7) 0.047(3) Uani 0.490(4) 1 d PDU A 1 H2SA H 0.4995 0.0376 0.0938 0.056 Uiso 0.490(4) 1 calc PR A 1 C3S C 0.677(2) 0.0816(7) 0.1071(7) 0.041(3) Uani 0.490(4) 1 d PDU A 1 H3SA H 0.7374 0.0200 0.1085 0.049 Uiso 0.490(4) 1 calc PR A 1 C4S C 0.7303(12) 0.1610(12) 0.1134(9) 0.034(3) Uani 0.490(4) 1 d PDU A 1 H4SA H 0.8270 0.1540 0.1187 0.040 Uiso 0.490(4) 1 calc PR A 1 C5S C 0.6431(12) 0.2507(9) 0.1122(10) 0.027(3) Uani 0.490(4) 1 d PDU A 1 H5SA H 0.6798 0.3049 0.1172 0.033 Uiso 0.490(4) 1 calc PR A 1 C6S C 0.5018(10) 0.2613(7) 0.1036(8) 0.0252(16) Uani 0.490(4) 1 d PDU A 1 H6SA H 0.4416 0.3228 0.1025 0.030 Uiso 0.490(4) 1 calc PR A 1 F1S F 0.3144(15) 0.192(2) 0.0882(9) 0.078(4) Uani 0.490(4) 1 d PDU A 1 C1D C 0.4866(8) 0.1461(8) 0.0841(5) 0.029(2) Uani 0.408(18) 1 d PDU B 2 C2D C 0.6023(11) 0.0719(6) 0.0890(6) 0.0271(19) Uani 0.408(18) 1 d PDU B 2 H2DA H 0.5945 0.0088 0.0826 0.032 Uiso 0.408(18) 1 calc PR B 2 C3D C 0.7291(9) 0.0895(8) 0.1032(7) 0.0252(19) Uani 0.408(18) 1 d PDU B 2 H3DA H 0.8088 0.0386 0.1069 0.030 Uiso 0.408(18) 1 calc PR B 2 C4D C 0.7401(12) 0.1810(9) 0.1122(9) 0.025(2) Uani 0.408(18) 1 d PDU B 2 H4DA H 0.8278 0.1932 0.1215 0.030 Uiso 0.408(18) 1 calc PR B 2 C5D C 0.6246(14) 0.2550(8) 0.1077(11) 0.027(3) Uani 0.408(18) 1 d PDU B 2 H5DA H 0.6326 0.3180 0.1143 0.032 Uiso 0.408(18) 1 calc PR B 2 C6D C 0.4970(12) 0.2377(8) 0.0935(9) 0.033(3) Uani 0.408(18) 1 d PDU B 2 H6DA H 0.4172 0.2885 0.0904 0.039 Uiso 0.408(18) 1 calc PR B 2 F1D F 0.3634(10) 0.1287(14) 0.0698(6) 0.062(4) Uani 0.408(18) 1 d PDU B 2 C1E C 0.455(3) 0.2051(19) 0.0991(14) 0.025(6) Uani 0.101(17) 1 d PDU C 3 C2E C 0.499(3) 0.110(2) 0.105(2) 0.024(6) Uani 0.101(17) 1 d PDU C 3 H2EA H 0.4349 0.0706 0.1042 0.029 Uiso 0.101(17) 1 calc PR C 3 C3E C 0.634(3) 0.071(2) 0.113(3) 0.025(5) Uani 0.101(17) 1 d PDU C 3 H3EA H 0.6649 0.0031 0.1181 0.030 Uiso 0.101(17) 1 calc PR C 3 C4E C 0.724(3) 0.126(3) 0.115(2) 0.034(8) Uani 0.101(17) 1 d PDU C 3 H4EA H 0.8195 0.0983 0.1207 0.040 Uiso 0.101(17) 1 calc PR C 3 C5E C 0.680(4) 0.221(3) 0.109(2) 0.023(6) Uani 0.101(17) 1 d PDU C 3 H5EA H 0.7437 0.2608 0.1102 0.027 Uiso 0.101(17) 1 calc PR C 3 C6E C 0.545(4) 0.2607(17) 0.101(2) 0.025(5) Uani 0.101(17) 1 d PDU C 3 H6EA H 0.5139 0.3284 0.0962 0.030 Uiso 0.101(17) 1 calc PR C 3 F1E F 0.320(3) 0.245(4) 0.091(2) 0.045(11) Uani 0.101(17) 1 d PDU C 3 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 0.0117(8) 0.0159(9) 0.0129(9) -0.0012(7) -0.0018(7) -0.0020(7) B2 0.0106(9) 0.0138(10) 0.0143(10) -0.0032(8) -0.0006(8) -0.0011(7) B3 0.0133(10) 0.0164(11) 0.0202(12) -0.0047(9) -0.0021(9) -0.0029(8) B4 0.0125(10) 0.0145(10) 0.0176(11) 0.0013(9) -0.0022(8) -0.0019(8) B5 0.0150(10) 0.0132(10) 0.0141(10) 0.0014(8) 0.0001(8) -0.0011(8) B6 0.0141(10) 0.0117(9) 0.0142(10) 0.0004(8) -0.0023(8) -0.0027(8) B7 0.0152(10) 0.0118(9) 0.0119(10) 0.0002(7) -0.0012(8) -0.0022(8) B8 0.0124(10) 0.0112(9) 0.0215(12) -0.0013(8) -0.0026(9) -0.0021(8) B9 0.0112(10) 0.0156(11) 0.0240(13) 0.0014(10) 0.0007(9) -0.0028(8) B10 0.0139(10) 0.0139(10) 0.0174(11) 0.0009(9) 0.0039(9) 0.0004(8) B11 0.0178(11) 0.0124(10) 0.0128(10) -0.0010(8) 0.0002(8) -0.0011(8) B12 0.0172(11) 0.0139(10) 0.0155(11) 0.0024(8) 0.0037(9) -0.0023(9) I1 0.01300(6) 0.01953(7) 0.02103(7) -0.00824(6) 0.00040(5) 0.00086(5) I2 0.02081(8) 0.02712(9) 0.03050(10) -0.01381(8) -0.00774(7) -0.00525(7) I3 0.01408(7) 0.02604(9) 0.02454(9) 0.00354(7) -0.00667(6) -0.00218(6) I4 0.02345(8) 0.01282(6) 0.02298(8) 0.00540(6) -0.00103(6) -0.00136(5) I5 0.01549(7) 0.01803(7) 0.02484(8) 0.00252(6) -0.00288(6) -0.00768(5) I6 0.02120(7) 0.01400(6) 0.01619(7) 0.00001(5) -0.00727(5) -0.00066(5) I7 0.01822(7) 0.01063(6) 0.03876(11) 0.00131(6) -0.00499(7) -0.00403(5) I8 0.01259(7) 0.02408(9) 0.04699(14) 0.00576(9) -0.00038(8) -0.00749(6) I9 0.02015(8) 0.02131(8) 0.03062(10) 0.00107(7) 0.01073(7) 0.00566(6) I10 0.03863(11) 0.01510(7) 0.01701(7) -0.00566(6) -0.00475(7) -0.00049(7) I11 0.03207(11) 0.02556(9) 0.01821(8) 0.00588(7) 0.00845(7) -0.00378(8) C1' 0.0245(13) 0.0144(10) 0.0277(14) -0.0032(9) -0.0081(11) -0.0020(9) C2' 0.0272(13) 0.0164(10) 0.0189(11) -0.0040(9) -0.0048(10) -0.0036(9) C3' 0.0299(15) 0.0197(12) 0.0235(13) -0.0090(10) -0.0050(11) -0.0019(10) C4' 0.0355(18) 0.0317(17) 0.0242(15) -0.0117(13) 0.0058(13) -0.0098(14) C5' 0.045(2) 0.0325(18) 0.0314(18) -0.0121(15) 0.0119(16) -0.0186(17) C6' 0.057(3) 0.0285(17) 0.035(2) -0.0162(15) 0.0184(19) -0.0211(18) C7' 0.046(2) 0.0192(12) 0.0237(14) -0.0095(11) 0.0086(14) -0.0125(13) C8' 0.0245(13) 0.0173(11) 0.0246(13) -0.0043(10) -0.0083(10) -0.0007(9) C9' 0.0331(17) 0.0200(13) 0.0311(17) -0.0075(12) -0.0031(13) 0.0068(12) C10' 0.032(2) 0.037(2) 0.070(4) -0.020(2) -0.003(2) 0.0132(18) C11' 0.0257(18) 0.057(3) 0.062(3) -0.032(3) 0.006(2) -0.0019(19) C12' 0.036(2) 0.054(3) 0.048(3) -0.021(2) 0.0058(19) -0.023(2) C13' 0.0329(18) 0.0262(15) 0.038(2) -0.0024(14) -0.0099(15) -0.0131(13) F1' 0.0325(13) 0.0192(10) 0.093(3) -0.0033(13) -0.0108(15) -0.0009(9) F2' 0.072(2) 0.0506(19) 0.059(2) -0.0271(16) 0.0361(18) -0.0414(18) F3' 0.0311(17) 0.102(4) 0.140(5) -0.062(4) 0.026(2) -0.006(2) C1S 0.045(5) 0.051(6) 0.025(5) 0.003(5) -0.012(4) -0.026(5) C2S 0.088(8) 0.033(4) 0.027(6) 0.000(4) -0.011(8) -0.030(5) C3S 0.068(8) 0.025(4) 0.021(4) 0.000(3) -0.001(7) 0.007(5) C4S 0.031(4) 0.043(7) 0.022(4) 0.001(5) 0.005(4) -0.002(4) C5S 0.029(4) 0.030(5) 0.023(6) -0.005(5) -0.001(4) -0.008(4) C6S 0.027(3) 0.029(4) 0.016(3) -0.005(3) -0.002(3) 0.001(3) F1S 0.050(6) 0.132(12) 0.058(6) 0.023(8) -0.029(5) -0.049(7) C1D 0.025(4) 0.041(6) 0.020(4) 0.006(4) -0.008(3) -0.011(4) C2D 0.043(5) 0.024(4) 0.018(4) -0.003(3) -0.001(4) -0.014(3) C3D 0.025(4) 0.031(4) 0.016(3) -0.005(3) -0.002(3) 0.004(3) C4D 0.031(4) 0.034(5) 0.013(4) -0.005(4) 0.001(3) -0.016(4) C5D 0.046(7) 0.023(5) 0.010(4) 0.003(4) -0.001(5) -0.010(4) C6D 0.034(5) 0.036(5) 0.022(5) -0.005(5) -0.004(4) 0.006(4) F1D 0.037(4) 0.119(13) 0.038(4) 0.004(6) -0.008(4) -0.042(6) C1E 0.022(9) 0.036(12) 0.019(14) -0.011(12) -0.014(11) -0.001(7) C2E 0.027(10) 0.034(11) 0.013(12) -0.012(12) 0.003(10) -0.007(9) C3E 0.035(10) 0.019(8) 0.017(10) 0.005(7) -0.010(10) -0.003(6) C4E 0.027(12) 0.031(13) 0.039(19) 0.007(17) 0.004(14) -0.006(8) C5E 0.028(11) 0.031(12) 0.012(11) 0.005(12) -0.015(12) -0.014(10) C6E 0.035(10) 0.019(8) 0.017(10) 0.005(7) -0.010(10) -0.003(6) F1E 0.025(9) 0.06(2) 0.039(15) 0.010(16) -0.010(11) 0.007(10) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 B2 1.710(4) . ? C1 B5 1.716(4) . ? C1 B4 1.717(4) . ? C1 B3 1.717(4) . ? C1 B6 1.721(4) . ? B2 B7 1.783(4) . ? B2 B3 1.785(4) . ? B2 B6 1.787(4) . ? B2 B8 1.787(4) . ? B2 I1 2.151(3) . ? B3 B8 1.778(5) . ? B3 B4 1.785(4) . ? B3 B9 1.796(5) . ? B3 I2 2.151(3) . ? B4 B9 1.790(4) . ? B4 B10 1.791(5) . ? B4 B5 1.798(5) . ? B4 I3 2.146(3) . ? B5 B11 1.790(4) . ? B5 B10 1.794(4) . ? B5 B6 1.794(4) . ? B5 I4 2.140(3) . ? B6 B11 1.781(4) . ? B6 B7 1.795(4) . ? B6 I5 2.143(3) . ? B7 B8 1.787(4) . ? B7 B11 1.799(4) . ? B7 B12 1.807(4) . ? B7 I6 2.142(3) . ? B8 B9 1.789(4) . ? B8 B12 1.793(5) . ? B8 I7 2.158(3) . ? B9 B12 1.792(5) . ? B9 B10 1.794(5) . ? B9 I8 2.148(3) . ? B10 B12 1.793(4) . ? B10 B11 1.800(5) . ? B10 I9 2.150(3) . ? B11 B12 1.799(4) . ? B11 I10 2.146(3) . ? B12 I11 2.157(3) . ? C1' F1' 1.300(4) . ? C1' C8' 1.425(5) . ? C1' C2' 1.447(5) . ? C2' C3' 1.401(5) . ? C2' C7' 1.404(4) . ? C3' C4' 1.377(6) . ? C4' C5' 1.381(6) . ? C5' F2' 1.341(5) . ? C5' C6' 1.387(6) . ? C6' C7' 1.384(6) . ? C8' C9' 1.400(5) . ? C8' C13' 1.407(6) . ? C9' C10' 1.383(7) . ? C10' C11' 1.371(10) . ? C11' F3' 1.340(6) . ? C11' C12' 1.389(9) . ? C12' C13' 1.366(7) . ? C1S F1S 1.333(8) . ? C1S C2S 1.381(7) . ? C1S C6S 1.383(7) . ? C2S C3S 1.388(8) . ? C3S C4S 1.382(7) . ? C4S C5S 1.385(7) . ? C5S C6S 1.390(7) . ? C1D F1D 1.341(8) . ? C1D C6D 1.378(7) . ? C1D C2D 1.381(7) . ? C2D C3D 1.377(7) . ? C3D C4D 1.377(7) . ? C4D C5D 1.379(7) . ? C5D C6D 1.382(8) . ? C1E C2E 1.334(18) . ? C1E C6E 1.334(18) . ? C1E F1E 1.341(10) . ? C2E C3E 1.334(18) . ? C3E C4E 1.334(18) . ? C4E C5E 1.334(18) . ? C5E C6E 1.333(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 B2 C1 B5 115.1(2) . . ? B2 C1 B4 114.8(2) . . ? B5 C1 B4 63.16(18) . . ? B2 C1 B3 62.77(17) . . ? B5 C1 B3 115.2(2) . . ? B4 C1 B3 62.64(17) . . ? B2 C1 B6 62.78(16) . . ? B5 C1 B6 62.93(17) . . ? B4 C1 B6 115.3(2) . . ? B3 C1 B6 115.0(2) . . ? C1 B2 B7 105.12(19) . . ? C1 B2 B3 58.82(16) . . ? B7 B2 B3 108.3(2) . . ? C1 B2 B6 58.92(16) . . ? B7 B2 B6 60.36(16) . . ? B3 B2 B6 108.5(2) . . ? C1 B2 B8 104.36(19) . . ? B7 B2 B8 60.08(17) . . ? B3 B2 B8 59.70(17) . . ? B6 B2 B8 108.2(2) . . ? C1 B2 I1 121.32(18) . . ? B7 B2 I1 124.67(17) . . ? B3 B2 I1 120.30(18) . . ? B6 B2 I1 119.80(17) . . ? B8 B2 I1 125.48(18) . . ? C1 B3 B8 104.5(2) . . ? C1 B3 B2 58.41(16) . . ? B8 B3 B2 60.22(17) . . ? C1 B3 B4 58.66(16) . . ? B8 B3 B4 108.0(2) . . ? B2 B3 B4 108.0(2) . . ? C1 B3 B9 104.6(2) . . ? B8 B3 B9 60.07(18) . . ? B2 B3 B9 108.3(2) . . ? B4 B3 B9 59.97(18) . . ? C1 B3 I2 122.1(2) . . ? B8 B3 I2 124.74(19) . . ? B2 B3 I2 120.35(19) . . ? B4 B3 I2 120.52(19) . . ? B9 B3 I2 124.68(19) . . ? C1 B4 B3 58.70(16) . . ? C1 B4 B9 104.9(2) . . ? B3 B4 B9 60.30(18) . . ? C1 B4 B10 104.4(2) . . ? B3 B4 B10 108.2(2) . . ? B9 B4 B10 60.14(18) . . ? C1 B4 B5 58.39(16) . . ? B3 B4 B5 108.0(2) . . ? B9 B4 B5 108.2(2) . . ? B10 B4 B5 59.97(17) . . ? C1 B4 I3 122.46(19) . . ? B3 B4 I3 119.9(2) . . ? B9 B4 I3 123.73(19) . . ? B10 B4 I3 124.82(19) . . ? B5 B4 I3 121.26(18) . . ? C1 B5 B11 104.1(2) . . ? C1 B5 B10 104.3(2) . . ? B11 B5 B10 60.30(18) . . ? C1 B5 B6 58.69(16) . . ? B11 B5 B6 59.58(17) . . ? B10 B5 B6 108.0(2) . . ? C1 B5 B4 58.45(16) . . ? B11 B5 B4 107.8(2) . . ? B10 B5 B4 59.84(18) . . ? B6 B5 B4 107.9(2) . . ? C1 B5 I4 121.75(18) . . ? B11 B5 I4 125.33(19) . . ? B10 B5 I4 125.02(18) . . ? B6 B5 I4 120.42(18) . . ? B4 B5 I4 120.43(18) . . ? C1 B6 B11 104.2(2) . . ? C1 B6 B2 58.30(16) . . ? B11 B6 B2 107.9(2) . . ? C1 B6 B5 58.38(16) . . ? B11 B6 B5 60.09(17) . . ? B2 B6 B5 107.6(2) . . ? C1 B6 B7 104.1(2) . . ? B11 B6 B7 60.43(16) . . ? B2 B6 B7 59.70(16) . . ? B5 B6 B7 108.3(2) . . ? C1 B6 I5 122.53(18) . . ? B11 B6 I5 125.02(18) . . ? B2 B6 I5 120.09(18) . . ? B5 B6 I5 121.27(17) . . ? B7 B6 I5 124.02(18) . . ? B2 B7 B8 60.08(17) . . ? B2 B7 B6 59.94(16) . . ? B8 B7 B6 107.8(2) . . ? B2 B7 B11 107.3(2) . . ? B8 B7 B11 107.4(2) . . ? B6 B7 B11 59.39(16) . . ? B2 B7 B12 107.8(2) . . ? B8 B7 B12 59.84(18) . . ? B6 B7 B12 107.5(2) . . ? B11 B7 B12 59.85(17) . . ? B2 B7 I6 120.08(18) . . ? B8 B7 I6 121.34(17) . . ? B6 B7 I6 121.34(18) . . ? B11 B7 I6 123.68(18) . . ? B12 B7 I6 123.37(18) . . ? B3 B8 B2 60.08(17) . . ? B3 B8 B7 108.4(2) . . ? B2 B8 B7 59.83(16) . . ? B3 B8 B9 60.45(18) . . ? B2 B8 B9 108.5(2) . . ? B7 B8 B9 108.9(2) . . ? B3 B8 B12 108.4(2) . . ? B2 B8 B12 108.2(2) . . ? B7 B8 B12 60.62(17) . . ? B9 B8 B12 60.03(19) . . ? B3 B8 I7 120.64(19) . . ? B2 B8 I7 121.14(18) . . ? B7 B8 I7 121.67(18) . . ? B9 B8 I7 121.37(18) . . ? B12 B8 I7 122.33(19) . . ? B8 B9 B4 107.3(2) . . ? B8 B9 B12 60.09(18) . . ? B4 B9 B12 107.9(2) . . ? B8 B9 B10 107.7(2) . . ? B4 B9 B10 59.98(18) . . ? B12 B9 B10 60.00(18) . . ? B8 B9 B3 59.48(18) . . ? B4 B9 B3 59.72(18) . . ? B12 B9 B3 107.7(2) . . ? B10 B9 B3 107.6(2) . . ? B8 B9 I8 122.28(19) . . ? B4 B9 I8 121.3(2) . . ? B12 B9 I8 122.5(2) . . ? B10 B9 I8 122.14(19) . . ? B3 B9 I8 121.4(2) . . ? B4 B10 B12 107.8(2) . . ? B4 B10 B5 60.19(17) . . ? B12 B10 B5 108.1(2) . . ? B4 B10 B9 59.88(18) . . ? B12 B10 B9 59.94(18) . . ? B5 B10 B9 108.2(2) . . ? B4 B10 B11 107.7(2) . . ? B12 B10 B11 60.09(18) . . ? B5 B10 B11 59.75(17) . . ? B9 B10 B11 107.9(2) . . ? B4 B10 I9 120.45(19) . . ? B12 B10 I9 124.03(19) . . ? B5 B10 I9 119.24(18) . . ? B9 B10 I9 123.15(19) . . ? B11 B10 I9 121.8(2) . . ? B6 B11 B5 60.33(16) . . ? B6 B11 B12 108.5(2) . . ? B5 B11 B12 108.0(2) . . ? B6 B11 B7 60.18(16) . . ? B5 B11 B7 108.3(2) . . ? B12 B11 B7 60.28(17) . . ? B6 B11 B10 108.3(2) . . ? B5 B11 B10 59.96(17) . . ? B12 B11 B10 59.77(18) . . ? B7 B11 B10 108.1(2) . . ? B6 B11 I10 119.81(19) . . ? B5 B11 I10 121.30(18) . . ? B12 B11 I10 122.75(19) . . ? B7 B11 I10 120.89(19) . . ? B10 B11 I10 123.10(18) . . ? B9 B12 B8 59.87(18) . . ? B9 B12 B10 60.07(19) . . ? B8 B12 B10 107.6(2) . . ? B9 B12 B11 108.0(2) . . ? B8 B12 B11 107.2(2) . . ? B10 B12 B11 60.14(17) . . ? B9 B12 B7 107.9(2) . . ? B8 B12 B7 59.54(17) . . ? B10 B12 B7 108.0(2) . . ? B11 B12 B7 59.87(17) . . ? B9 B12 I11 122.32(19) . . ? B8 B12 I11 122.09(18) . . ? B10 B12 I11 122.27(19) . . ? B11 B12 I11 121.6(2) . . ? B7 B12 I11 121.02(19) . . ? F1' C1' C8' 115.0(3) . . ? F1' C1' C2' 119.0(3) . . ? C8' C1' C2' 126.0(3) . . ? C3' C2' C7' 120.2(3) . . ? C3' C2' C1' 118.3(3) . . ? C7' C2' C1' 121.4(3) . . ? C4' C3' C2' 120.4(3) . . ? C3' C4' C5' 117.9(4) . . ? F2' C5' C4' 117.8(4) . . ? F2' C5' C6' 118.5(4) . . ? C4' C5' C6' 123.6(4) . . ? C7' C6' C5' 118.2(4) . . ? C6' C7' C2' 119.6(3) . . ? C9' C8' C13' 119.5(4) . . ? C9' C8' C1' 121.1(3) . . ? C13' C8' C1' 119.4(3) . . ? C10' C9' C8' 119.9(5) . . ? C11' C10' C9' 118.2(5) . . ? F3' C11' C10' 117.9(6) . . ? F3' C11' C12' 118.3(6) . . ? C10' C11' C12' 123.9(5) . . ? C13' C12' C11' 117.4(5) . . ? C12' C13' C8' 121.0(4) . . ? F1S C1S C2S 119.8(5) . . ? F1S C1S C6S 119.3(5) . . ? C2S C1S C6S 120.9(5) . . ? C1S C2S C3S 119.6(5) . . ? C4S C3S C2S 119.8(5) . . ? C3S C4S C5S 120.3(5) . . ? C4S C5S C6S 120.0(5) . . ? C1S C6S C5S 119.3(5) . . ? F1D C1D C6D 119.9(5) . . ? F1D C1D C2D 119.7(5) . . ? C6D C1D C2D 120.4(5) . . ? C3D C2D C1D 119.8(5) . . ? C2D C3D C4D 119.9(5) . . ? C3D C4D C5D 120.3(5) . . ? C4D C5D C6D 120.1(5) . . ? C1D C6D C5D 119.5(5) . . ? C2E C1E C6E 120.0(5) . . ? C2E C1E F1E 120.0(6) . . ? C6E C1E F1E 120.0(6) . . ? C1E C2E C3E 120.0(5) . . ? C2E C3E C4E 120.0(5) . . ? C5E C4E C3E 119.9(5) . . ? C6E C5E C4E 120.1(5) . . ? C5E C6E C1E 120.0(5) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag B5 C1 B2 B7 4.1(3) . . . . ? B4 C1 B2 B7 -66.4(3) . . . . ? B3 C1 B2 B7 -102.6(2) . . . . ? B6 C1 B2 B7 40.45(19) . . . . ? B5 C1 B2 B3 106.7(2) . . . . ? B4 C1 B2 B3 36.1(2) . . . . ? B6 C1 B2 B3 143.0(2) . . . . ? B5 C1 B2 B6 -36.3(2) . . . . ? B4 C1 B2 B6 -106.9(2) . . . . ? B3 C1 B2 B6 -143.0(2) . . . . ? B5 C1 B2 B8 66.5(3) . . . . ? B4 C1 B2 B8 -4.1(3) . . . . ? B3 C1 B2 B8 -40.2(2) . . . . ? B6 C1 B2 B8 102.8(2) . . . . ? B5 C1 B2 I1 -144.53(19) . . . . ? B4 C1 B2 I1 144.90(19) . . . . ? B3 C1 B2 I1 108.8(2) . . . . ? B6 C1 B2 I1 -108.2(2) . . . . ? B2 C1 B3 B8 40.48(19) . . . . ? B5 C1 B3 B8 -66.1(3) . . . . ? B4 C1 B3 B8 -102.5(2) . . . . ? B6 C1 B3 B8 4.3(3) . . . . ? B5 C1 B3 B2 -106.6(2) . . . . ? B4 C1 B3 B2 -143.0(2) . . . . ? B6 C1 B3 B2 -36.2(2) . . . . ? B2 C1 B3 B4 143.0(2) . . . . ? B5 C1 B3 B4 36.4(2) . . . . ? B6 C1 B3 B4 106.8(2) . . . . ? B2 C1 B3 B9 102.7(2) . . . . ? B5 C1 B3 B9 -3.8(3) . . . . ? B4 C1 B3 B9 -40.2(2) . . . . ? B6 C1 B3 B9 66.6(3) . . . . ? B2 C1 B3 I2 -108.4(2) . . . . ? B5 C1 B3 I2 145.1(2) . . . . ? B4 C1 B3 I2 108.7(2) . . . . ? B6 C1 B3 I2 -144.5(2) . . . . ? B7 B2 B3 C1 96.9(2) . . . . ? B6 B2 B3 C1 32.93(19) . . . . ? B8 B2 B3 C1 133.6(2) . . . . ? I1 B2 B3 C1 -110.5(2) . . . . ? C1 B2 B3 B8 -133.6(2) . . . . ? B7 B2 B3 B8 -36.66(19) . . . . ? B6 B2 B3 B8 -100.7(2) . . . . ? I1 B2 B3 B8 115.9(2) . . . . ? C1 B2 B3 B4 -32.7(2) . . . . ? B7 B2 B3 B4 64.2(3) . . . . ? B6 B2 B3 B4 0.2(3) . . . . ? B8 B2 B3 B4 100.9(2) . . . . ? I1 B2 B3 B4 -143.23(19) . . . . ? C1 B2 B3 B9 -96.2(2) . . . . ? B7 B2 B3 B9 0.7(3) . . . . ? B6 B2 B3 B9 -63.3(3) . . . . ? B8 B2 B3 B9 37.4(2) . . . . ? I1 B2 B3 B9 153.32(19) . . . . ? C1 B2 B3 I2 111.2(2) . . . . ? B7 B2 B3 I2 -151.86(19) . . . . ? B6 B2 B3 I2 144.14(19) . . . . ? B8 B2 B3 I2 -115.2(2) . . . . ? I1 B2 B3 I2 0.7(3) . . . . ? B2 C1 B4 B3 -36.2(2) . . . . ? B5 C1 B4 B3 -143.0(2) . . . . ? B6 C1 B4 B3 -106.4(2) . . . . ? B2 C1 B4 B9 4.3(3) . . . . ? B5 C1 B4 B9 -102.5(2) . . . . ? B3 C1 B4 B9 40.4(2) . . . . ? B6 C1 B4 B9 -65.9(3) . . . . ? B2 C1 B4 B10 66.6(3) . . . . ? B5 C1 B4 B10 -40.17(19) . . . . ? B3 C1 B4 B10 102.8(2) . . . . ? B6 C1 B4 B10 -3.5(3) . . . . ? B2 C1 B4 B5 106.8(2) . . . . ? B3 C1 B4 B5 143.0(2) . . . . ? B6 C1 B4 B5 36.6(2) . . . . ? B2 C1 B4 I3 -143.88(19) . . . . ? B5 C1 B4 I3 109.3(2) . . . . ? B3 C1 B4 I3 -107.7(2) . . . . ? B6 C1 B4 I3 145.94(19) . . . . ? B8 B3 B4 C1 96.3(2) . . . . ? B2 B3 B4 C1 32.6(2) . . . . ? B9 B3 B4 C1 133.8(2) . . . . ? I2 B3 B4 C1 -111.2(2) . . . . ? C1 B3 B4 B9 -133.8(2) . . . . ? B8 B3 B4 B9 -37.5(2) . . . . ? B2 B3 B4 B9 -101.2(2) . . . . ? I2 B3 B4 B9 115.0(2) . . . . ? C1 B3 B4 B10 -96.1(2) . . . . ? B8 B3 B4 B10 0.2(3) . . . . ? B2 B3 B4 B10 -63.4(3) . . . . ? B9 B3 B4 B10 37.7(2) . . . . ? I2 B3 B4 B10 152.69(19) . . . . ? C1 B3 B4 B5 -32.62(19) . . . . ? B8 B3 B4 B5 63.7(3) . . . . ? B2 B3 B4 B5 0.0(3) . . . . ? B9 B3 B4 B5 101.2(2) . . . . ? I2 B3 B4 B5 -143.86(19) . . . . ? C1 B3 B4 I3 112.0(2) . . . . ? B8 B3 B4 I3 -151.68(18) . . . . ? B2 B3 B4 I3 144.67(19) . . . . ? B9 B3 B4 I3 -114.2(2) . . . . ? I2 B3 B4 I3 0.8(3) . . . . ? B2 C1 B5 B11 -4.0(3) . . . . ? B4 C1 B5 B11 102.5(2) . . . . ? B3 C1 B5 B11 66.3(3) . . . . ? B6 C1 B5 B11 -40.21(19) . . . . ? B2 C1 B5 B10 -66.4(3) . . . . ? B4 C1 B5 B10 40.1(2) . . . . ? B3 C1 B5 B10 3.9(3) . . . . ? B6 C1 B5 B10 -102.6(2) . . . . ? B2 C1 B5 B6 36.3(2) . . . . ? B4 C1 B5 B6 142.7(2) . . . . ? B3 C1 B5 B6 106.5(2) . . . . ? B2 C1 B5 B4 -106.4(2) . . . . ? B3 C1 B5 B4 -36.2(2) . . . . ? B6 C1 B5 B4 -142.7(2) . . . . ? B2 C1 B5 I4 144.96(19) . . . . ? B4 C1 B5 I4 -108.6(2) . . . . ? B3 C1 B5 I4 -144.8(2) . . . . ? B6 C1 B5 I4 108.7(2) . . . . ? B3 B4 B5 C1 32.7(2) . . . . ? B9 B4 B5 C1 96.6(2) . . . . ? B10 B4 B5 C1 133.8(2) . . . . ? I3 B4 B5 C1 -111.3(2) . . . . ? C1 B4 B5 B11 -95.9(2) . . . . ? B3 B4 B5 B11 -63.1(3) . . . . ? B9 B4 B5 B11 0.7(3) . . . . ? B10 B4 B5 B11 37.9(2) . . . . ? I3 B4 B5 B11 152.79(19) . . . . ? C1 B4 B5 B10 -133.8(2) . . . . ? B3 B4 B5 B10 -101.1(2) . . . . ? B9 B4 B5 B10 -37.3(2) . . . . ? I3 B4 B5 B10 114.9(2) . . . . ? C1 B4 B5 B6 -32.96(19) . . . . ? B3 B4 B5 B6 -0.2(3) . . . . ? B9 B4 B5 B6 63.6(3) . . . . ? B10 B4 B5 B6 100.8(2) . . . . ? I3 B4 B5 B6 -144.28(19) . . . . ? C1 B4 B5 I4 110.8(2) . . . . ? B3 B4 B5 I4 143.6(2) . . . . ? B9 B4 B5 I4 -152.63(19) . . . . ? B10 B4 B5 I4 -115.4(2) . . . . ? I3 B4 B5 I4 -0.5(3) . . . . ? B2 C1 B6 B11 -102.5(2) . . . . ? B5 C1 B6 B11 40.50(19) . . . . ? B4 C1 B6 B11 3.8(3) . . . . ? B3 C1 B6 B11 -66.3(3) . . . . ? B5 C1 B6 B2 143.0(2) . . . . ? B4 C1 B6 B2 106.2(2) . . . . ? B3 C1 B6 B2 36.2(2) . . . . ? B2 C1 B6 B5 -143.0(2) . . . . ? B4 C1 B6 B5 -36.7(2) . . . . ? B3 C1 B6 B5 -106.8(2) . . . . ? B2 C1 B6 B7 -39.91(18) . . . . ? B5 C1 B6 B7 103.0(2) . . . . ? B4 C1 B6 B7 66.3(3) . . . . ? B3 C1 B6 B7 -3.7(3) . . . . ? B2 C1 B6 I5 107.8(2) . . . . ? B5 C1 B6 I5 -109.3(2) . . . . ? B4 C1 B6 I5 -146.00(19) . . . . ? B3 C1 B6 I5 143.93(19) . . . . ? B7 B2 B6 C1 -133.9(2) . . . . ? B3 B2 B6 C1 -32.9(2) . . . . ? B8 B2 B6 C1 -96.1(2) . . . . ? I1 B2 B6 C1 110.7(2) . . . . ? C1 B2 B6 B11 96.0(2) . . . . ? B7 B2 B6 B11 -37.89(19) . . . . ? B3 B2 B6 B11 63.1(3) . . . . ? B8 B2 B6 B11 -0.1(3) . . . . ? I1 B2 B6 B11 -153.25(18) . . . . ? C1 B2 B6 B5 32.57(18) . . . . ? B7 B2 B6 B5 -101.3(2) . . . . ? B3 B2 B6 B5 -0.3(3) . . . . ? B8 B2 B6 B5 -63.6(2) . . . . ? I1 B2 B6 B5 143.31(18) . . . . ? C1 B2 B6 B7 133.9(2) . . . . ? B3 B2 B6 B7 101.0(2) . . . . ? B8 B2 B6 B7 37.75(19) . . . . ? I1 B2 B6 B7 -115.4(2) . . . . ? C1 B2 B6 I5 -111.9(2) . . . . ? B7 B2 B6 I5 114.2(2) . . . . ? B3 B2 B6 I5 -144.77(19) . . . . ? B8 B2 B6 I5 151.98(18) . . . . ? I1 B2 B6 I5 -1.1(3) . . . . ? B11 B5 B6 C1 133.4(2) . . . . ? B10 B5 B6 C1 96.1(2) . . . . ? B4 B5 B6 C1 32.86(19) . . . . ? I4 B5 B6 C1 -110.9(2) . . . . ? C1 B5 B6 B11 -133.4(2) . . . . ? B10 B5 B6 B11 -37.3(2) . . . . ? B4 B5 B6 B11 -100.6(2) . . . . ? I4 B5 B6 B11 115.7(2) . . . . ? C1 B5 B6 B2 -32.54(19) . . . . ? B11 B5 B6 B2 100.9(2) . . . . ? B10 B5 B6 B2 63.6(3) . . . . ? B4 B5 B6 B2 0.3(3) . . . . ? I4 B5 B6 B2 -143.45(19) . . . . ? C1 B5 B6 B7 -95.6(2) . . . . ? B11 B5 B6 B7 37.8(2) . . . . ? B10 B5 B6 B7 0.5(3) . . . . ? B4 B5 B6 B7 -62.8(3) . . . . ? I4 B5 B6 B7 153.45(18) . . . . ? C1 B5 B6 I5 111.4(2) . . . . ? B11 B5 B6 I5 -115.2(2) . . . . ? B10 B5 B6 I5 -152.49(19) . . . . ? B4 B5 B6 I5 144.27(19) . . . . ? I4 B5 B6 I5 0.5(3) . . . . ? C1 B2 B7 B8 98.1(2) . . . . ? B3 B2 B7 B8 36.5(2) . . . . ? B6 B2 B7 B8 137.8(2) . . . . ? I1 B2 B7 B8 -114.6(2) . . . . ? C1 B2 B7 B6 -39.74(18) . . . . ? B3 B2 B7 B6 -101.3(2) . . . . ? B8 B2 B7 B6 -137.8(2) . . . . ? I1 B2 B7 B6 107.6(2) . . . . ? C1 B2 B7 B11 -2.5(3) . . . . ? B3 B2 B7 B11 -64.1(3) . . . . ? B6 B2 B7 B11 37.27(19) . . . . ? B8 B2 B7 B11 -100.6(2) . . . . ? I1 B2 B7 B11 144.83(19) . . . . ? C1 B2 B7 B12 60.6(2) . . . . ? B3 B2 B7 B12 -1.0(3) . . . . ? B6 B2 B7 B12 100.4(2) . . . . ? B8 B2 B7 B12 -37.49(19) . . . . ? I1 B2 B7 B12 -152.09(18) . . . . ? C1 B2 B7 I6 -150.79(17) . . . . ? B3 B2 B7 I6 147.60(18) . . . . ? B6 B2 B7 I6 -111.0(2) . . . . ? B8 B2 B7 I6 111.1(2) . . . . ? I1 B2 B7 I6 -3.5(3) . . . . ? C1 B6 B7 B2 39.22(18) . . . . ? B11 B6 B7 B2 137.8(2) . . . . ? B5 B6 B7 B2 100.1(2) . . . . ? I5 B6 B7 B2 -107.8(2) . . . . ? C1 B6 B7 B8 1.6(3) . . . . ? B11 B6 B7 B8 100.1(2) . . . . ? B2 B6 B7 B8 -37.67(19) . . . . ? B5 B6 B7 B8 62.5(3) . . . . ? I5 B6 B7 B8 -145.49(19) . . . . ? C1 B6 B7 B11 -98.6(2) . . . . ? B2 B6 B7 B11 -137.8(2) . . . . ? B5 B6 B7 B11 -37.6(2) . . . . ? I5 B6 B7 B11 114.4(2) . . . . ? C1 B6 B7 B12 -61.6(2) . . . . ? B11 B6 B7 B12 37.0(2) . . . . ? B2 B6 B7 B12 -100.8(2) . . . . ? B5 B6 B7 B12 -0.7(3) . . . . ? I5 B6 B7 B12 151.4(2) . . . . ? C1 B6 B7 I6 148.22(18) . . . . ? B11 B6 B7 I6 -113.2(2) . . . . ? B2 B6 B7 I6 109.0(2) . . . . ? B5 B6 B7 I6 -150.86(18) . . . . ? I5 B6 B7 I6 1.2(3) . . . . ? C1 B3 B8 B2 -39.58(18) . . . . ? B4 B3 B8 B2 -100.8(2) . . . . ? B9 B3 B8 B2 -138.3(2) . . . . ? I2 B3 B8 B2 108.2(2) . . . . ? C1 B3 B8 B7 -3.0(3) . . . . ? B2 B3 B8 B7 36.6(2) . . . . ? B4 B3 B8 B7 -64.2(3) . . . . ? B9 B3 B8 B7 -101.7(2) . . . . ? I2 B3 B8 B7 144.7(2) . . . . ? C1 B3 B8 B9 98.7(2) . . . . ? B2 B3 B8 B9 138.3(2) . . . . ? B4 B3 B8 B9 37.5(2) . . . . ? I2 B3 B8 B9 -113.6(2) . . . . ? C1 B3 B8 B12 61.3(3) . . . . ? B2 B3 B8 B12 100.9(2) . . . . ? B4 B3 B8 B12 0.0(3) . . . . ? B9 B3 B8 B12 -37.4(2) . . . . ? I2 B3 B8 B12 -151.0(2) . . . . ? C1 B3 B8 I7 -150.22(18) . . . . ? B2 B3 B8 I7 -110.6(2) . . . . ? B4 B3 B8 I7 148.53(19) . . . . ? B9 B3 B8 I7 111.1(2) . . . . ? I2 B3 B8 I7 -2.5(3) . . . . ? C1 B2 B8 B3 39.77(19) . . . . ? B7 B2 B8 B3 139.2(2) . . . . ? B6 B2 B8 B3 101.3(2) . . . . ? I1 B2 B8 B3 -107.5(2) . . . . ? C1 B2 B8 B7 -99.4(2) . . . . ? B3 B2 B8 B7 -139.2(2) . . . . ? B6 B2 B8 B7 -37.88(19) . . . . ? I1 B2 B8 B7 113.3(2) . . . . ? C1 B2 B8 B9 2.2(3) . . . . ? B7 B2 B8 B9 101.5(2) . . . . ? B3 B2 B8 B9 -37.6(2) . . . . ? B6 B2 B8 B9 63.7(3) . . . . ? I1 B2 B8 B9 -145.1(2) . . . . ? C1 B2 B8 B12 -61.5(3) . . . . ? B7 B2 B8 B12 37.9(2) . . . . ? B3 B2 B8 B12 -101.2(2) . . . . ? B6 B2 B8 B12 0.1(3) . . . . ? I1 B2 B8 B12 151.26(19) . . . . ? C1 B2 B8 I7 149.61(18) . . . . ? B7 B2 B8 I7 -111.0(2) . . . . ? B3 B2 B8 I7 109.8(2) . . . . ? B6 B2 B8 I7 -148.87(18) . . . . ? I1 B2 B8 I7 2.3(3) . . . . ? B2 B7 B8 B3 -36.7(2) . . . . ? B6 B7 B8 B3 0.9(3) . . . . ? B11 B7 B8 B3 63.6(3) . . . . ? B12 B7 B8 B3 101.2(2) . . . . ? I6 B7 B8 B3 -145.76(19) . . . . ? B6 B7 B8 B2 37.60(19) . . . . ? B11 B7 B8 B2 100.2(2) . . . . ? B12 B7 B8 B2 137.9(2) . . . . ? I6 B7 B8 B2 -109.1(2) . . . . ? B2 B7 B8 B9 -100.9(2) . . . . ? B6 B7 B8 B9 -63.3(3) . . . . ? B11 B7 B8 B9 -0.6(3) . . . . ? B12 B7 B8 B9 37.0(2) . . . . ? I6 B7 B8 B9 150.06(19) . . . . ? B2 B7 B8 B12 -137.9(2) . . . . ? B6 B7 B8 B12 -100.3(2) . . . . ? B11 B7 B8 B12 -37.7(2) . . . . ? I6 B7 B8 B12 113.0(2) . . . . ? B2 B7 B8 I7 110.1(2) . . . . ? B6 B7 B8 I7 147.74(19) . . . . ? B11 B7 B8 I7 -149.62(19) . . . . ? B12 B7 B8 I7 -112.0(2) . . . . ? I6 B7 B8 I7 1.1(3) . . . . ? B3 B8 B9 B4 -37.2(2) . . . . ? B2 B8 B9 B4 0.3(3) . . . . ? B7 B8 B9 B4 63.8(3) . . . . ? B12 B8 B9 B4 101.1(2) . . . . ? I7 B8 B9 B4 -147.1(2) . . . . ? B3 B8 B9 B12 -138.3(2) . . . . ? B2 B8 B9 B12 -100.8(2) . . . . ? B7 B8 B9 B12 -37.3(2) . . . . ? I7 B8 B9 B12 111.8(2) . . . . ? B3 B8 B9 B10 -100.4(2) . . . . ? B2 B8 B9 B10 -62.9(3) . . . . ? B7 B8 B9 B10 0.6(3) . . . . ? B12 B8 B9 B10 37.9(2) . . . . ? I7 B8 B9 B10 149.7(2) . . . . ? B2 B8 B9 B3 37.5(2) . . . . ? B7 B8 B9 B3 101.0(2) . . . . ? B12 B8 B9 B3 138.3(2) . . . . ? I7 B8 B9 B3 -109.9(2) . . . . ? B3 B8 B9 I8 110.0(3) . . . . ? B2 B8 B9 I8 147.5(2) . . . . ? B7 B8 B9 I8 -149.0(2) . . . . ? B12 B8 B9 I8 -111.7(3) . . . . ? I7 B8 B9 I8 0.1(4) . . . . ? C1 B4 B9 B8 -2.6(3) . . . . ? B3 B4 B9 B8 37.1(2) . . . . ? B10 B4 B9 B8 -100.8(2) . . . . ? B5 B4 B9 B8 -63.7(3) . . . . ? I3 B4 B9 B8 145.1(2) . . . . ? C1 B4 B9 B12 60.8(3) . . . . ? B3 B4 B9 B12 100.4(2) . . . . ? B10 B4 B9 B12 -37.5(2) . . . . ? B5 B4 B9 B12 -0.3(3) . . . . ? I3 B4 B9 B12 -151.6(2) . . . . ? C1 B4 B9 B10 98.3(2) . . . . ? B3 B4 B9 B10 137.9(2) . . . . ? B5 B4 B9 B10 37.2(2) . . . . ? I3 B4 B9 B10 -114.1(2) . . . . ? C1 B4 B9 B3 -39.7(2) . . . . ? B10 B4 B9 B3 -137.9(2) . . . . ? B5 B4 B9 B3 -100.7(2) . . . . ? I3 B4 B9 B3 108.0(2) . . . . ? C1 B4 B9 I8 -150.2(2) . . . . ? B3 B4 B9 I8 -110.5(3) . . . . ? B10 B4 B9 I8 111.6(2) . . . . ? B5 B4 B9 I8 148.8(2) . . . . ? I3 B4 B9 I8 -2.5(3) . . . . ? C1 B3 B9 B8 -98.5(2) . . . . ? B2 B3 B9 B8 -37.5(2) . . . . ? B4 B3 B9 B8 -138.1(2) . . . . ? I2 B3 B9 B8 113.7(2) . . . . ? C1 B3 B9 B4 39.6(2) . . . . ? B8 B3 B9 B4 138.1(2) . . . . ? B2 B3 B9 B4 100.6(2) . . . . ? I2 B3 B9 B4 -108.3(2) . . . . ? C1 B3 B9 B12 -61.2(3) . . . . ? B8 B3 B9 B12 37.3(2) . . . . ? B2 B3 B9 B12 -0.2(3) . . . . ? B4 B3 B9 B12 -100.8(2) . . . . ? I2 B3 B9 B12 150.9(2) . . . . ? C1 B3 B9 B10 2.1(3) . . . . ? B8 B3 B9 B10 100.6(2) . . . . ? B2 B3 B9 B10 63.1(3) . . . . ? B4 B3 B9 B10 -37.5(2) . . . . ? I2 B3 B9 B10 -145.8(2) . . . . ? C1 B3 B9 I8 149.97(19) . . . . ? B8 B3 B9 I8 -111.5(2) . . . . ? B2 B3 B9 I8 -148.98(19) . . . . ? B4 B3 B9 I8 110.4(2) . . . . ? I2 B3 B9 I8 2.1(3) . . . . ? C1 B4 B10 B12 -61.7(3) . . . . ? B3 B4 B10 B12 -0.4(3) . . . . ? B9 B4 B10 B12 37.4(2) . . . . ? B5 B4 B10 B12 -101.1(2) . . . . ? I3 B4 B10 B12 149.8(2) . . . . ? C1 B4 B10 B5 39.38(19) . . . . ? B3 B4 B10 B5 100.7(2) . . . . ? B9 B4 B10 B5 138.5(2) . . . . ? I3 B4 B10 B5 -109.2(2) . . . . ? C1 B4 B10 B9 -99.1(2) . . . . ? B3 B4 B10 B9 -37.8(2) . . . . ? B5 B4 B10 B9 -138.5(2) . . . . ? I3 B4 B10 B9 112.4(2) . . . . ? C1 B4 B10 B11 1.7(3) . . . . ? B3 B4 B10 B11 63.0(3) . . . . ? B9 B4 B10 B11 100.8(2) . . . . ? B5 B4 B10 B11 -37.64(19) . . . . ? I3 B4 B10 B11 -146.79(19) . . . . ? C1 B4 B10 I9 147.81(19) . . . . ? B3 B4 B10 I9 -150.90(19) . . . . ? B9 B4 B10 I9 -113.1(2) . . . . ? B5 B4 B10 I9 108.4(2) . . . . ? I3 B4 B10 I9 -0.7(3) . . . . ? C1 B5 B10 B4 -39.40(19) . . . . ? B11 B5 B10 B4 -137.7(2) . . . . ? B6 B5 B10 B4 -100.6(2) . . . . ? I4 B5 B10 B4 107.9(2) . . . . ? C1 B5 B10 B12 61.2(3) . . . . ? B11 B5 B10 B12 -37.1(2) . . . . ? B6 B5 B10 B12 -0.1(3) . . . . ? B4 B5 B10 B12 100.6(2) . . . . ? I4 B5 B10 B12 -151.5(2) . . . . ? C1 B5 B10 B9 -2.3(3) . . . . ? B11 B5 B10 B9 -100.5(2) . . . . ? B6 B5 B10 B9 -63.5(3) . . . . ? B4 B5 B10 B9 37.1(2) . . . . ? I4 B5 B10 B9 145.1(2) . . . . ? C1 B5 B10 B11 98.3(2) . . . . ? B6 B5 B10 B11 37.0(2) . . . . ? B4 B5 B10 B11 137.7(2) . . . . ? I4 B5 B10 B11 -114.4(2) . . . . ? C1 B5 B10 I9 -149.81(19) . . . . ? B11 B5 B10 I9 111.9(2) . . . . ? B6 B5 B10 I9 148.9(2) . . . . ? B4 B5 B10 I9 -110.4(2) . . . . ? I4 B5 B10 I9 -2.5(3) . . . . ? B8 B9 B10 B4 100.1(2) . . . . ? B12 B9 B10 B4 138.1(2) . . . . ? B3 B9 B10 B4 37.4(2) . . . . ? I8 B9 B10 B4 -110.2(2) . . . . ? B8 B9 B10 B12 -37.9(2) . . . . ? B4 B9 B10 B12 -138.1(2) . . . . ? B3 B9 B10 B12 -100.7(2) . . . . ? I8 B9 B10 B12 111.7(3) . . . . ? B8 B9 B10 B5 62.9(3) . . . . ? B4 B9 B10 B5 -37.3(2) . . . . ? B12 B9 B10 B5 100.8(2) . . . . ? B3 B9 B10 B5 0.1(3) . . . . ? I8 B9 B10 B5 -147.5(2) . . . . ? B8 B9 B10 B11 -0.3(3) . . . . ? B4 B9 B10 B11 -100.5(2) . . . . ? B12 B9 B10 B11 37.6(2) . . . . ? B3 B9 B10 B11 -63.1(3) . . . . ? I8 B9 B10 B11 149.3(2) . . . . ? B8 B9 B10 I9 -151.1(2) . . . . ? B4 B9 B10 I9 108.7(2) . . . . ? B12 B9 B10 I9 -113.2(2) . . . . ? B3 B9 B10 I9 146.1(2) . . . . ? I8 B9 B10 I9 -1.5(3) . . . . ? C1 B6 B11 B5 -39.64(19) . . . . ? B2 B6 B11 B5 -100.5(2) . . . . ? B7 B6 B11 B5 -138.0(2) . . . . ? I5 B6 B11 B5 109.2(2) . . . . ? C1 B6 B11 B12 61.0(3) . . . . ? B2 B6 B11 B12 0.2(3) . . . . ? B5 B6 B11 B12 100.6(2) . . . . ? B7 B6 B11 B12 -37.4(2) . . . . ? I5 B6 B11 B12 -150.23(19) . . . . ? C1 B6 B11 B7 98.4(2) . . . . ? B2 B6 B11 B7 37.56(19) . . . . ? B5 B6 B11 B7 138.0(2) . . . . ? I5 B6 B11 B7 -112.8(2) . . . . ? C1 B6 B11 B10 -2.4(3) . . . . ? B2 B6 B11 B10 -63.2(2) . . . . ? B5 B6 B11 B10 37.3(2) . . . . ? B7 B6 B11 B10 -100.8(2) . . . . ? I5 B6 B11 B10 146.42(19) . . . . ? C1 B6 B11 I10 -150.91(17) . . . . ? B2 B6 B11 I10 148.28(18) . . . . ? B5 B6 B11 I10 -111.3(2) . . . . ? B7 B6 B11 I10 110.7(2) . . . . ? I5 B6 B11 I10 -2.1(3) . . . . ? C1 B5 B11 B6 39.77(18) . . . . ? B10 B5 B11 B6 138.4(2) . . . . ? B4 B5 B11 B6 100.7(2) . . . . ? I4 B5 B11 B6 -107.7(2) . . . . ? C1 B5 B11 B12 -61.7(3) . . . . ? B10 B5 B11 B12 36.9(2) . . . . ? B6 B5 B11 B12 -101.5(2) . . . . ? B4 B5 B11 B12 -0.8(3) . . . . ? I4 B5 B11 B12 150.85(19) . . . . ? C1 B5 B11 B7 2.1(3) . . . . ? B10 B5 B11 B7 100.7(2) . . . . ? B6 B5 B11 B7 -37.7(2) . . . . ? B4 B5 B11 B7 63.0(3) . . . . ? I4 B5 B11 B7 -145.4(2) . . . . ? C1 B5 B11 B10 -98.6(2) . . . . ? B6 B5 B11 B10 -138.4(2) . . . . ? B4 B5 B11 B10 -37.7(2) . . . . ? I4 B5 B11 B10 113.9(2) . . . . ? C1 B5 B11 I10 148.62(19) . . . . ? B10 B5 B11 I10 -112.7(2) . . . . ? B6 B5 B11 I10 108.9(2) . . . . ? B4 B5 B11 I10 -150.46(19) . . . . ? I4 B5 B11 I10 1.2(3) . . . . ? B2 B7 B11 B6 -37.52(19) . . . . ? B8 B7 B11 B6 -100.8(2) . . . . ? B12 B7 B11 B6 -138.4(2) . . . . ? I6 B7 B11 B6 109.4(2) . . . . ? B2 B7 B11 B5 0.2(3) . . . . ? B8 B7 B11 B5 -63.0(3) . . . . ? B6 B7 B11 B5 37.7(2) . . . . ? B12 B7 B11 B5 -100.7(2) . . . . ? I6 B7 B11 B5 147.13(19) . . . . ? B2 B7 B11 B12 100.9(2) . . . . ? B8 B7 B11 B12 37.7(2) . . . . ? B6 B7 B11 B12 138.4(2) . . . . ? I6 B7 B11 B12 -112.2(2) . . . . ? B2 B7 B11 B10 63.7(2) . . . . ? B8 B7 B11 B10 0.4(3) . . . . ? B6 B7 B11 B10 101.2(2) . . . . ? B12 B7 B11 B10 -37.2(2) . . . . ? I6 B7 B11 B10 -149.40(19) . . . . ? B2 B7 B11 I10 -146.47(18) . . . . ? B8 B7 B11 I10 150.27(19) . . . . ? B6 B7 B11 I10 -108.9(2) . . . . ? B12 B7 B11 I10 112.6(2) . . . . ? I6 B7 B11 I10 0.4(3) . . . . ? B4 B10 B11 B6 0.4(3) . . . . ? B12 B10 B11 B6 101.2(2) . . . . ? B5 B10 B11 B6 -37.42(19) . . . . ? B9 B10 B11 B6 63.6(3) . . . . ? I9 B10 B11 B6 -145.08(18) . . . . ? B4 B10 B11 B5 37.8(2) . . . . ? B12 B10 B11 B5 138.6(2) . . . . ? B9 B10 B11 B5 101.1(2) . . . . ? I9 B10 B11 B5 -107.7(2) . . . . ? B4 B10 B11 B12 -100.8(2) . . . . ? B5 B10 B11 B12 -138.6(2) . . . . ? B9 B10 B11 B12 -37.5(2) . . . . ? I9 B10 B11 B12 113.7(2) . . . . ? B4 B10 B11 B7 -63.3(3) . . . . ? B12 B10 B11 B7 37.5(2) . . . . ? B5 B10 B11 B7 -101.1(2) . . . . ? B9 B10 B11 B7 -0.1(3) . . . . ? I9 B10 B11 B7 151.21(18) . . . . ? B4 B10 B11 I10 147.68(19) . . . . ? B12 B10 B11 I10 -111.6(2) . . . . ? B5 B10 B11 I10 109.8(2) . . . . ? B9 B10 B11 I10 -149.1(2) . . . . ? I9 B10 B11 I10 2.2(3) . . . . ? B4 B9 B12 B8 -100.1(2) . . . . ? B10 B9 B12 B8 -137.5(2) . . . . ? B3 B9 B12 B8 -37.0(2) . . . . ? I8 B9 B12 B8 111.3(2) . . . . ? B8 B9 B12 B10 137.5(2) . . . . ? B4 B9 B12 B10 37.5(2) . . . . ? B3 B9 B12 B10 100.5(2) . . . . ? I8 B9 B12 B10 -111.1(2) . . . . ? B8 B9 B12 B11 99.9(2) . . . . ? B4 B9 B12 B11 -0.2(3) . . . . ? B10 B9 B12 B11 -37.7(2) . . . . ? B3 B9 B12 B11 62.9(3) . . . . ? I8 B9 B12 B11 -148.79(19) . . . . ? B8 B9 B12 B7 36.6(2) . . . . ? B4 B9 B12 B7 -63.5(3) . . . . ? B10 B9 B12 B7 -100.9(2) . . . . ? B3 B9 B12 B7 -0.4(3) . . . . ? I8 B9 B12 B7 147.93(19) . . . . ? B8 B9 B12 I11 -111.1(2) . . . . ? B4 B9 B12 I11 148.85(19) . . . . ? B10 B9 B12 I11 111.4(2) . . . . ? B3 B9 B12 I11 -148.1(2) . . . . ? I8 B9 B12 I11 0.3(3) . . . . ? B3 B8 B12 B9 37.6(2) . . . . ? B2 B8 B12 B9 101.3(2) . . . . ? B7 B8 B12 B9 138.9(2) . . . . ? I7 B8 B12 B9 -110.3(2) . . . . ? B3 B8 B12 B10 -0.3(3) . . . . ? B2 B8 B12 B10 63.4(3) . . . . ? B7 B8 B12 B10 101.0(2) . . . . ? B9 B8 B12 B10 -37.9(2) . . . . ? I7 B8 B12 B10 -148.13(19) . . . . ? B3 B8 B12 B11 -63.6(3) . . . . ? B2 B8 B12 B11 0.0(3) . . . . ? B7 B8 B12 B11 37.6(2) . . . . ? B9 B8 B12 B11 -101.2(2) . . . . ? I7 B8 B12 B11 148.52(19) . . . . ? B3 B8 B12 B7 -101.2(2) . . . . ? B2 B8 B12 B7 -37.59(19) . . . . ? B9 B8 B12 B7 -138.9(2) . . . . ? I7 B8 B12 B7 110.9(2) . . . . ? B3 B8 B12 I11 149.1(2) . . . . ? B2 B8 B12 I11 -147.3(2) . . . . ? B7 B8 B12 I11 -109.7(2) . . . . ? B9 B8 B12 I11 111.5(2) . . . . ? I7 B8 B12 I11 1.2(3) . . . . ? B4 B10 B12 B9 -37.4(2) . . . . ? B5 B10 B12 B9 -101.0(2) . . . . ? B11 B10 B12 B9 -137.9(2) . . . . ? I9 B10 B12 B9 111.8(3) . . . . ? B4 B10 B12 B8 0.4(3) . . . . ? B5 B10 B12 B8 -63.2(3) . . . . ? B9 B10 B12 B8 37.8(2) . . . . ? B11 B10 B12 B8 -100.1(2) . . . . ? I9 B10 B12 B8 149.6(2) . . . . ? B4 B10 B12 B11 100.6(2) . . . . ? B5 B10 B12 B11 36.9(2) . . . . ? B9 B10 B12 B11 137.9(2) . . . . ? I9 B10 B12 B11 -110.3(3) . . . . ? B4 B10 B12 B7 63.3(3) . . . . ? B5 B10 B12 B7 -0.3(3) . . . . ? B9 B10 B12 B7 100.7(2) . . . . ? B11 B10 B12 B7 -37.3(2) . . . . ? I9 B10 B12 B7 -147.5(2) . . . . ? B4 B10 B12 I11 -148.9(2) . . . . ? B5 B10 B12 I11 147.5(2) . . . . ? B9 B10 B12 I11 -111.5(2) . . . . ? B11 B10 B12 I11 110.6(2) . . . . ? I9 B10 B12 I11 0.3(4) . . . . ? B6 B11 B12 B9 -63.3(3) . . . . ? B5 B11 B12 B9 0.6(3) . . . . ? B7 B11 B12 B9 -100.6(2) . . . . ? B10 B11 B12 B9 37.6(2) . . . . ? I10 B11 B12 B9 149.8(2) . . . . ? B6 B11 B12 B8 -0.1(3) . . . . ? B5 B11 B12 B8 63.8(3) . . . . ? B7 B11 B12 B8 -37.5(2) . . . . ? B10 B11 B12 B8 100.8(2) . . . . ? I10 B11 B12 B8 -147.1(2) . . . . ? B6 B11 B12 B10 -100.9(2) . . . . ? B5 B11 B12 B10 -37.0(2) . . . . ? B7 B11 B12 B10 -138.3(2) . . . . ? I10 B11 B12 B10 112.1(2) . . . . ? B6 B11 B12 B7 37.4(2) . . . . ? B5 B11 B12 B7 101.2(2) . . . . ? B10 B11 B12 B7 138.3(2) . . . . ? I10 B11 B12 B7 -109.6(2) . . . . ? B6 B11 B12 I11 147.40(19) . . . . ? B5 B11 B12 I11 -148.71(19) . . . . ? B7 B11 B12 I11 110.0(2) . . . . ? B10 B11 B12 I11 -111.7(2) . . . . ? I10 B11 B12 I11 0.4(3) . . . . ? B2 B7 B12 B9 0.9(3) . . . . ? B8 B7 B12 B9 -36.7(2) . . . . ? B6 B7 B12 B9 64.1(3) . . . . ? B11 B7 B12 B9 100.9(2) . . . . ? I6 B7 B12 B9 -146.45(19) . . . . ? B2 B7 B12 B8 37.60(19) . . . . ? B6 B7 B12 B8 100.8(2) . . . . ? B11 B7 B12 B8 137.6(2) . . . . ? I6 B7 B12 B8 -109.7(2) . . . . ? B2 B7 B12 B10 -62.6(3) . . . . ? B8 B7 B12 B10 -100.2(2) . . . . ? B6 B7 B12 B10 0.6(3) . . . . ? B11 B7 B12 B10 37.4(2) . . . . ? I6 B7 B12 B10 150.1(2) . . . . ? B2 B7 B12 B11 -100.0(2) . . . . ? B8 B7 B12 B11 -137.6(2) . . . . ? B6 B7 B12 B11 -36.8(2) . . . . ? I6 B7 B12 B11 112.7(2) . . . . ? B2 B7 B12 I11 149.04(19) . . . . ? B8 B7 B12 I11 111.4(2) . . . . ? B6 B7 B12 I11 -147.73(19) . . . . ? B11 B7 B12 I11 -111.0(2) . . . . ? I6 B7 B12 I11 1.7(3) . . . . ? F1' C1' C2' C3' -34.2(5) . . . . ? C8' C1' C2' C3' 144.0(4) . . . . ? F1' C1' C2' C7' 143.0(4) . . . . ? C8' C1' C2' C7' -38.8(5) . . . . ? C7' C2' C3' C4' 0.8(6) . . . . ? C1' C2' C3' C4' 178.1(4) . . . . ? C2' C3' C4' C5' -0.6(6) . . . . ? C3' C4' C5' F2' -179.6(5) . . . . ? C3' C4' C5' C6' -0.6(8) . . . . ? F2' C5' C6' C7' -179.4(5) . . . . ? C4' C5' C6' C7' 1.5(9) . . . . ? C5' C6' C7' C2' -1.2(8) . . . . ? C3' C2' C7' C6' 0.1(6) . . . . ? C1' C2' C7' C6' -177.0(4) . . . . ? F1' C1' C8' C9' 158.9(4) . . . . ? C2' C1' C8' C9' -19.4(5) . . . . ? F1' C1' C8' C13' -19.3(5) . . . . ? C2' C1' C8' C13' 162.5(3) . . . . ? C13' C8' C9' C10' 1.7(6) . . . . ? C1' C8' C9' C10' -176.5(4) . . . . ? C8' C9' C10' C11' -1.0(8) . . . . ? C9' C10' C11' F3' 178.2(5) . . . . ? C9' C10' C11' C12' -1.7(9) . . . . ? F3' C11' C12' C13' -176.3(5) . . . . ? C10' C11' C12' C13' 3.6(8) . . . . ? C11' C12' C13' C8' -2.9(7) . . . . ? C9' C8' C13' C12' 0.4(6) . . . . ? C1' C8' C13' C12' 178.6(4) . . . . ? F1S C1S C2S C3S 179.8(3) . . . . ? C6S C1S C2S C3S -0.1(3) . . . . ? C1S C2S C3S C4S -0.3(3) . . . . ? C2S C3S C4S C5S 0.6(6) . . . . ? C3S C4S C5S C6S -0.6(8) . . . . ? F1S C1S C6S C5S -179.8(5) . . . . ? C2S C1S C6S C5S 0.1(6) . . . . ? C4S C5S C6S C1S 0.2(8) . . . . ? F1D C1D C2D C3D 179.7(3) . . . . ? C6D C1D C2D C3D -0.2(3) . . . . ? C1D C2D C3D C4D -0.2(3) . . . . ? C2D C3D C4D C5D 0.5(6) . . . . ? C3D C4D C5D C6D -0.4(8) . . . . ? F1D C1D C6D C5D -179.6(5) . . . . ? C2D C1D C6D C5D 0.3(6) . . . . ? C4D C5D C6D C1D 0.0(8) . . . . ? C6E C1E C2E C3E 0.0(3) . . . . ? F1E C1E C2E C3E 179.9(3) . . . . ? C1E C2E C3E C4E -0.1(3) . . . . ? C2E C3E C4E C5E 0.2(7) . . . . ? C3E C4E C5E C6E -0.2(10) . . . . ? C4E C5E C6E C1E 0.2(10) . . . . ? C2E C1E C6E C5E -0.1(7) . . . . ? F1E C1E C6E C5E 180.0(6) . . . . ? _diffrn_measured_fraction_theta_max 0.985 _diffrn_reflns_theta_full 43.11 _diffrn_measured_fraction_theta_full 0.985 _refine_diff_density_max 5.159 _refine_diff_density_min -3.566 _refine_diff_density_rms 0.242