# Supplementary Material (ESI) for Journal of Materials Chemistry # This journal is (c) The Royal Society of Chemistry 2011 data_global _journal_name_full J.Mater.Chem. _journal_coden_cambridge 1145 _journal_year ? _journal_volume ? _journal_page_first ? _publ_author_name 'Rai-Shung Liu' _publ_contact_author_name 'Rai-Shung Liu ' _publ_contact_author_email rsliu@mx.nthu.edu.tw data_090802lt_0m _database_code_depnum_ccdc_archive 'CCDC 818416' #TrackingRef '- 090802LT_0m.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C35 H31 F6' _chemical_formula_weight 565.60 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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 19.118(3) _cell_length_b 27.955(5) _cell_length_c 13.258(2) _cell_angle_alpha 90.00 _cell_angle_beta 123.128(6) _cell_angle_gamma 90.00 _cell_volume 5934.1(18) _cell_formula_units_Z 8 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 1355 _cell_measurement_theta_min 2.5 _cell_measurement_theta_max 25 _exptl_crystal_description Acicular _exptl_crystal_colour 'Pale Yellow' _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.266 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2360 _exptl_absorpt_coefficient_mu 0.099 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.5824 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 44436 _diffrn_reflns_av_R_equivalents 0.2174 _diffrn_reflns_av_sigmaI/netI 0.1942 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -34 _diffrn_reflns_limit_k_max 34 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 1.46 _diffrn_reflns_theta_max 26.43 _reflns_number_total 6082 _reflns_number_gt 2258 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker APEX2' _computing_data_reduction 'Bruker Saint' _computing_structure_solution 'Shelxtl-97 (Sheldrick, 2008)' _computing_structure_refinement 'Shelxtl-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker APEX2' _computing_publication_material 'Bruker APEX2' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1093P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0048(5) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 6082 _refine_ls_number_parameters 376 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2254 _refine_ls_R_factor_gt 0.0768 _refine_ls_wR_factor_ref 0.2436 _refine_ls_wR_factor_gt 0.1674 _refine_ls_goodness_of_fit_ref 0.963 _refine_ls_restrained_S_all 0.963 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.5000 -0.1899(2) 0.7500 0.0266(11) Uani 1 2 d S . . H1 H 0.5000 -0.2231 0.7500 0.032 Uiso 1 2 calc SR . . C2 C 0.5200(3) -0.16494(17) 0.6792(4) 0.0286(12) Uani 1 1 d . . . C3 C 0.5208(3) -0.11530(17) 0.6802(4) 0.0287(12) Uani 1 1 d . . . H3 H 0.5355 -0.0989 0.6334 0.034 Uiso 1 1 calc R . . C4 C 0.5000 -0.0896(2) 0.7500 0.0266(11) Uani 1 2 d S . . C5 C 0.5000 -0.0357(2) 0.7500 0.0263(16) Uani 1 2 d S . . C6 C 0.4461(3) -0.01031(15) 0.6418(4) 0.0269(11) Uani 1 1 d . . . C7 C 0.4473(3) 0.04075(16) 0.6418(4) 0.0252(11) Uani 1 1 d . . . C8 C 0.5000 0.0662(2) 0.7500 0.0249(15) Uani 1 2 d S . . C9 C 0.5000 0.1195(2) 0.7500 0.0291(16) Uani 1 2 d S . . C10 C 0.4285(3) 0.14526(17) 0.7187(4) 0.0315(12) Uani 1 1 d . . . H10 H 0.3799 0.1288 0.6970 0.038 Uiso 1 1 calc R . . C11 C 0.4280(3) 0.19478(17) 0.7192(4) 0.0313(12) Uani 1 1 d . . . C12 C 0.5000 0.2199(2) 0.7500 0.0346(18) Uani 1 2 d S . . H12 H 0.5000 0.2532 0.7500 0.041 Uiso 1 2 calc SR . . C13 C 0.5406(3) -0.19245(19) 0.6028(5) 0.0395(13) Uani 1 1 d . . . C14 C 0.3510(3) 0.22117(18) 0.6866(5) 0.0414(14) Uani 1 1 d . . . C15 C 0.3857(3) -0.03375(16) 0.5319(4) 0.0274(11) Uani 1 1 d . . . H15 H 0.3821 -0.0669 0.5319 0.033 Uiso 1 1 calc R . . C16 C 0.3331(3) -0.00979(16) 0.4274(4) 0.0260(11) Uani 1 1 d . . . C17 C 0.3409(3) 0.04134(16) 0.4237(4) 0.0262(11) Uani 1 1 d . . . C18 C 0.3962(3) 0.06466(16) 0.5292(4) 0.0288(12) Uani 1 1 d . . . H18 H 0.4006 0.0977 0.5272 0.035 Uiso 1 1 calc R . . C19 C 0.2668(3) -0.03639(16) 0.3207(4) 0.0292(12) Uani 1 1 d . . . C20 C 0.2843(3) -0.07887(17) 0.2842(4) 0.0325(12) Uani 1 1 d . . . H20 H 0.3382 -0.0912 0.3286 0.039 Uiso 1 1 calc R . . C21 C 0.2230(3) -0.10306(17) 0.1830(4) 0.0341(13) Uani 1 1 d . . . H21 H 0.2365 -0.1317 0.1621 0.041 Uiso 1 1 calc R . . C22 C 0.1416(3) -0.08584(17) 0.1116(4) 0.0297(12) Uani 1 1 d . . . C23 C 0.1238(3) -0.04447(17) 0.1506(4) 0.0317(12) Uani 1 1 d . . . H23 H 0.0694 -0.0328 0.1076 0.038 Uiso 1 1 calc R . . C24 C 0.1850(3) -0.01994(17) 0.2521(4) 0.0317(12) Uani 1 1 d . . . H24 H 0.1709 0.0081 0.2747 0.038 Uiso 1 1 calc R . . C25 C 0.0775(3) -0.11316(19) -0.0026(4) 0.0367(13) Uani 1 1 d . . . C26 C 0.0668(4) -0.16417(19) 0.0297(5) 0.0509(16) Uani 1 1 d . . . H26A H 0.1193 -0.1807 0.0677 0.076 Uiso 1 1 calc R . . H26B H 0.0262 -0.1809 -0.0422 0.076 Uiso 1 1 calc R . . H26C H 0.0483 -0.1629 0.0839 0.076 Uiso 1 1 calc R . . C27 C 0.1095(3) -0.1156(2) -0.0859(4) 0.0491(16) Uani 1 1 d . . . H27A H 0.1153 -0.0837 -0.1076 0.074 Uiso 1 1 calc R . . H27B H 0.0705 -0.1331 -0.1573 0.074 Uiso 1 1 calc R . . H27C H 0.1627 -0.1313 -0.0451 0.074 Uiso 1 1 calc R . . C28 C -0.0080(3) -0.0884(2) -0.0697(5) 0.0516(16) Uani 1 1 d . . . H28A H -0.0275 -0.0853 -0.0169 0.077 Uiso 1 1 calc R . . H28B H -0.0470 -0.1071 -0.1387 0.077 Uiso 1 1 calc R . . H28C H -0.0029 -0.0572 -0.0955 0.077 Uiso 1 1 calc R . . C29 C 0.2944(3) 0.06926(16) 0.3083(4) 0.0268(11) Uani 1 1 d . . . C30 C 0.2894(3) 0.05309(16) 0.2055(4) 0.0268(11) Uani 1 1 d . . . H30 H 0.3108 0.0232 0.2055 0.032 Uiso 1 1 calc R . . C31 C 0.2525(3) 0.08144(17) 0.1023(4) 0.0296(12) Uani 1 1 d . . . H31 H 0.2487 0.0697 0.0338 0.036 Uiso 1 1 calc R . . C32 C 0.2214(3) 0.12638(16) 0.0988(4) 0.0296(12) Uani 1 1 d . . . C33 C 0.2257(3) 0.14205(17) 0.2018(4) 0.0295(12) Uani 1 1 d . . . H33 H 0.2040 0.1719 0.2016 0.035 Uiso 1 1 calc R . . C34 C 0.2619(3) 0.11374(17) 0.3052(4) 0.0312(12) Uani 1 1 d . . . H34 H 0.2641 0.1250 0.3730 0.037 Uiso 1 1 calc R . . C35 C 0.1864(3) 0.15770(17) -0.0145(4) 0.0334(13) Uani 1 1 d . . . C36 C 0.1192(3) 0.12973(18) -0.1260(4) 0.0434(14) Uani 1 1 d . . . H36A H 0.0751 0.1207 -0.1157 0.065 Uiso 1 1 calc R . . H36B H 0.1437 0.1015 -0.1356 0.065 Uiso 1 1 calc R . . H36C H 0.0971 0.1495 -0.1962 0.065 Uiso 1 1 calc R . . C37 C 0.1493(3) 0.20373(18) -0.0050(5) 0.0456(15) Uani 1 1 d . . . H37A H 0.1055 0.1966 0.0077 0.068 Uiso 1 1 calc R . . H37B H 0.1268 0.2217 -0.0782 0.068 Uiso 1 1 calc R . . H37C H 0.1919 0.2222 0.0615 0.068 Uiso 1 1 calc R . . C38 C 0.2593(3) 0.16952(19) -0.0291(5) 0.0455(15) Uani 1 1 d . . . H38A H 0.2391 0.1888 -0.0998 0.068 Uiso 1 1 calc R . . H38B H 0.2825 0.1404 -0.0370 0.068 Uiso 1 1 calc R . . H38C H 0.3017 0.1868 0.0403 0.068 Uiso 1 1 calc R . . F1 F 0.6083(3) -0.22026(14) 0.6685(3) 0.0899(14) Uani 1 1 d . . . F2 F 0.4816(2) -0.22264(13) 0.5303(3) 0.0821(13) Uani 1 1 d . . . F3 F 0.5583(2) -0.16667(11) 0.5371(3) 0.0630(10) Uani 1 1 d . . . F4 F 0.28507(18) 0.20678(10) 0.5798(3) 0.0547(9) Uani 1 1 d . . . F5 F 0.3571(2) 0.26830(10) 0.6808(3) 0.0673(11) Uani 1 1 d . . . F6 F 0.32883(19) 0.21261(11) 0.7655(3) 0.0575(9) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.012(2) 0.029(3) 0.026(3) 0.000 0.002(2) 0.000 C2 0.020(3) 0.030(3) 0.024(3) -0.003(2) 0.005(2) 0.001(2) C3 0.012(2) 0.037(3) 0.024(3) 0.000(2) 0.001(2) -0.002(2) C4 0.012(2) 0.029(3) 0.026(3) 0.000 0.002(2) 0.000 C5 0.021(4) 0.026(4) 0.027(4) 0.000 0.010(3) 0.000 C6 0.019(3) 0.025(3) 0.030(3) -0.002(2) 0.010(2) -0.001(2) C7 0.016(2) 0.030(3) 0.022(3) 0.000(2) 0.005(2) -0.005(2) C8 0.019(4) 0.028(4) 0.027(4) 0.000 0.012(3) 0.000 C9 0.030(4) 0.028(4) 0.020(3) 0.000 0.008(3) 0.000 C10 0.026(3) 0.032(3) 0.027(3) 0.001(2) 0.008(2) -0.002(2) C11 0.029(3) 0.027(3) 0.026(3) 0.002(2) 0.007(2) 0.002(2) C12 0.037(5) 0.020(4) 0.037(4) 0.000 0.014(4) 0.000 C13 0.040(3) 0.031(3) 0.040(3) -0.002(3) 0.017(3) -0.001(3) C14 0.030(3) 0.029(3) 0.045(4) 0.004(3) 0.008(3) 0.000(2) C15 0.020(3) 0.027(3) 0.025(3) -0.003(2) 0.006(2) 0.002(2) C16 0.019(3) 0.030(3) 0.023(3) -0.003(2) 0.007(2) 0.000(2) C17 0.018(3) 0.026(3) 0.027(3) 0.000(2) 0.008(2) -0.001(2) C18 0.025(3) 0.024(3) 0.030(3) 0.003(2) 0.010(2) -0.002(2) C19 0.027(3) 0.029(3) 0.025(3) 0.004(2) 0.009(2) 0.003(2) C20 0.021(3) 0.037(3) 0.025(3) 0.000(2) 0.003(2) -0.003(2) C21 0.033(3) 0.032(3) 0.032(3) -0.004(2) 0.014(3) -0.004(2) C22 0.023(3) 0.039(3) 0.021(3) -0.001(2) 0.008(2) -0.003(2) C23 0.024(3) 0.035(3) 0.028(3) 0.006(2) 0.009(2) 0.003(2) C24 0.027(3) 0.030(3) 0.031(3) -0.002(2) 0.011(2) 0.000(2) C25 0.023(3) 0.047(3) 0.027(3) -0.005(2) 0.005(2) -0.006(2) C26 0.044(4) 0.050(4) 0.046(3) -0.019(3) 0.017(3) -0.018(3) C27 0.030(3) 0.071(4) 0.031(3) -0.010(3) 0.007(3) -0.004(3) C28 0.026(3) 0.072(4) 0.036(3) -0.016(3) 0.004(3) -0.005(3) C29 0.020(3) 0.027(3) 0.026(3) 0.001(2) 0.008(2) -0.005(2) C30 0.020(3) 0.025(3) 0.029(3) 0.001(2) 0.009(2) 0.001(2) C31 0.021(3) 0.036(3) 0.028(3) -0.003(2) 0.011(2) -0.003(2) C32 0.016(3) 0.033(3) 0.026(3) 0.003(2) 0.003(2) -0.001(2) C33 0.025(3) 0.029(3) 0.029(3) -0.001(2) 0.011(2) 0.002(2) C34 0.031(3) 0.032(3) 0.027(3) -0.003(2) 0.013(2) -0.004(2) C35 0.028(3) 0.032(3) 0.031(3) 0.003(2) 0.011(2) 0.002(2) C36 0.031(3) 0.052(4) 0.030(3) 0.009(3) 0.006(3) 0.004(3) C37 0.041(3) 0.049(4) 0.039(3) 0.013(3) 0.017(3) 0.011(3) C38 0.044(4) 0.047(3) 0.042(3) 0.011(3) 0.021(3) 0.001(3) F1 0.102(3) 0.094(3) 0.076(3) 0.010(2) 0.050(2) 0.056(3) F2 0.092(3) 0.091(3) 0.097(3) -0.065(2) 0.073(3) -0.060(2) F3 0.101(3) 0.0406(19) 0.084(3) -0.0116(17) 0.074(2) -0.0171(18) F4 0.0306(19) 0.050(2) 0.055(2) 0.0087(16) 0.0045(16) 0.0101(15) F5 0.047(2) 0.0289(18) 0.112(3) 0.0034(18) 0.035(2) 0.0084(15) F6 0.046(2) 0.065(2) 0.068(2) -0.0023(18) 0.0358(19) 0.0083(17) _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 C2 1.380(6) . ? C1 C2 1.380(6) 2_656 ? C1 H1 0.9300 . ? C2 C3 1.388(6) . ? C2 C13 1.487(7) . ? C3 C4 1.390(6) . ? C3 H3 0.9300 . ? C4 C3 1.390(6) 2_656 ? C4 C5 1.507(8) . ? C5 C6 1.417(5) . ? C5 C6 1.417(5) 2_656 ? C6 C7 1.428(6) . ? C6 C15 1.430(6) . ? C7 C8 1.414(5) . ? C7 C18 1.427(6) . ? C8 C7 1.414(5) 2_656 ? C8 C9 1.489(9) . ? C9 C10 1.393(6) 2_656 ? C9 C10 1.393(6) . ? C10 C11 1.384(6) . ? C10 H10 0.9300 . ? C11 C12 1.393(6) . ? C11 C14 1.484(7) . ? C12 C11 1.393(6) 2_656 ? C12 H12 0.9300 . ? C13 F3 1.309(6) . ? C13 F2 1.313(6) . ? C13 F1 1.343(6) . ? C14 F5 1.329(5) . ? C14 F4 1.343(5) . ? C14 F6 1.347(6) . ? C15 C16 1.363(6) . ? C15 H15 0.9300 . ? C16 C17 1.441(6) . ? C16 C19 1.483(6) . ? C17 C18 1.372(6) . ? C17 C29 1.502(6) . ? C18 H18 0.9300 . ? C19 C24 1.390(6) . ? C19 C20 1.390(6) . ? C20 C21 1.383(6) . ? C20 H20 0.9300 . ? C21 C22 1.392(6) . ? C21 H21 0.9300 . ? C22 C23 1.383(6) . ? C22 C25 1.533(6) . ? C23 C24 1.389(6) . ? C23 H23 0.9300 . ? C24 H24 0.9300 . ? C25 C27 1.528(7) . ? C25 C28 1.533(7) . ? C25 C26 1.534(7) . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? C29 C34 1.381(6) . ? C29 C30 1.389(6) . ? C30 C31 1.394(6) . ? C30 H30 0.9300 . ? C31 C32 1.380(6) . ? C31 H31 0.9300 . ? C32 C33 1.394(6) . ? C32 C35 1.540(6) . ? C33 C34 1.396(6) . ? C33 H33 0.9300 . ? C34 H34 0.9300 . ? C35 C37 1.507(7) . ? C35 C36 1.540(7) . ? C35 C38 1.545(7) . ? C36 H36A 0.9600 . ? C36 H36B 0.9600 . ? C36 H36C 0.9600 . ? C37 H37A 0.9600 . ? C37 H37B 0.9600 . ? C37 H37C 0.9600 . ? C38 H38A 0.9600 . ? C38 H38B 0.9600 . ? C38 H38C 0.9600 . ? 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 C2 C1 C2 119.3(6) . 2_656 ? C2 C1 H1 120.3 . . ? C2 C1 H1 120.3 2_656 . ? C1 C2 C3 120.3(5) . . ? C1 C2 C13 118.5(4) . . ? C3 C2 C13 121.2(4) . . ? C2 C3 C4 121.2(5) . . ? C2 C3 H3 119.4 . . ? C4 C3 H3 119.4 . . ? C3 C4 C3 117.7(6) 2_656 . ? C3 C4 C5 121.1(3) 2_656 . ? C3 C4 C5 121.1(3) . . ? C6 C5 C6 119.9(6) . 2_656 ? C6 C5 C4 120.0(3) . . ? C6 C5 C4 120.0(3) 2_656 . ? C5 C6 C7 119.8(4) . . ? C5 C6 C15 122.5(4) . . ? C7 C6 C15 117.5(4) . . ? C8 C7 C18 121.8(4) . . ? C8 C7 C6 120.4(4) . . ? C18 C7 C6 117.8(4) . . ? C7 C8 C7 119.5(6) 2_656 . ? C7 C8 C9 120.2(3) 2_656 . ? C7 C8 C9 120.2(3) . . ? C10 C9 C10 117.7(6) 2_656 . ? C10 C9 C8 121.2(3) 2_656 . ? C10 C9 C8 121.2(3) . . ? C11 C10 C9 121.6(5) . . ? C11 C10 H10 119.2 . . ? C9 C10 H10 119.2 . . ? C10 C11 C12 119.9(5) . . ? C10 C11 C14 120.2(4) . . ? C12 C11 C14 119.9(4) . . ? C11 C12 C11 119.4(6) 2_656 . ? C11 C12 H12 120.3 2_656 . ? C11 C12 H12 120.3 . . ? F3 C13 F2 107.4(4) . . ? F3 C13 F1 104.1(5) . . ? F2 C13 F1 103.9(5) . . ? F3 C13 C2 115.5(4) . . ? F2 C13 C2 112.9(5) . . ? F1 C13 C2 112.1(4) . . ? F5 C14 F4 107.3(4) . . ? F5 C14 F6 107.2(4) . . ? F4 C14 F6 104.7(4) . . ? F5 C14 C11 113.9(4) . . ? F4 C14 C11 111.6(4) . . ? F6 C14 C11 111.6(4) . . ? C16 C15 C6 123.2(4) . . ? C16 C15 H15 118.4 . . ? C6 C15 H15 118.4 . . ? C15 C16 C17 119.3(4) . . ? C15 C16 C19 119.7(4) . . ? C17 C16 C19 121.0(4) . . ? C18 C17 C16 118.3(4) . . ? C18 C17 C29 119.3(4) . . ? C16 C17 C29 122.4(4) . . ? C17 C18 C7 123.3(4) . . ? C17 C18 H18 118.3 . . ? C7 C18 H18 118.3 . . ? C24 C19 C20 117.0(4) . . ? C24 C19 C16 121.8(4) . . ? C20 C19 C16 121.2(4) . . ? C21 C20 C19 121.2(5) . . ? C21 C20 H20 119.4 . . ? C19 C20 H20 119.4 . . ? C20 C21 C22 122.0(5) . . ? C20 C21 H21 119.0 . . ? C22 C21 H21 119.0 . . ? C23 C22 C21 116.5(4) . . ? C23 C22 C25 123.9(4) . . ? C21 C22 C25 119.5(4) . . ? C22 C23 C24 121.8(5) . . ? C22 C23 H23 119.1 . . ? C24 C23 H23 119.1 . . ? C23 C24 C19 121.4(5) . . ? C23 C24 H24 119.3 . . ? C19 C24 H24 119.3 . . ? C27 C25 C22 108.4(4) . . ? C27 C25 C28 108.7(4) . . ? C22 C25 C28 111.8(4) . . ? C27 C25 C26 109.1(4) . . ? C22 C25 C26 110.1(4) . . ? C28 C25 C26 108.6(5) . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C25 C27 H27A 109.5 . . ? C25 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C25 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C25 C28 H28A 109.5 . . ? C25 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C25 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C34 C29 C30 118.4(4) . . ? C34 C29 C17 120.3(4) . . ? C30 C29 C17 121.1(4) . . ? C29 C30 C31 120.3(4) . . ? C29 C30 H30 119.9 . . ? C31 C30 H30 119.9 . . ? C32 C31 C30 121.9(4) . . ? C32 C31 H31 119.0 . . ? C30 C31 H31 119.0 . . ? C31 C32 C33 117.4(4) . . ? C31 C32 C35 120.0(4) . . ? C33 C32 C35 122.6(4) . . ? C32 C33 C34 121.1(5) . . ? C32 C33 H33 119.5 . . ? C34 C33 H33 119.5 . . ? C29 C34 C33 120.9(5) . . ? C29 C34 H34 119.6 . . ? C33 C34 H34 119.6 . . ? C37 C35 C36 109.3(4) . . ? C37 C35 C32 112.2(4) . . ? C36 C35 C32 109.8(4) . . ? C37 C35 C38 109.0(4) . . ? C36 C35 C38 108.9(4) . . ? C32 C35 C38 107.6(4) . . ? C35 C36 H36A 109.5 . . ? C35 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C35 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C35 C37 H37A 109.5 . . ? C35 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C35 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C35 C38 H38A 109.5 . . ? C35 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C35 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 26.43 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.635 _refine_diff_density_min -0.495 _refine_diff_density_rms 0.097