Supplementary Material (ESI) for Chemical Communications This journal is © The Royal Society of Chemistry 2002 data_jun2002 _database_code_CSD 191455 loop_ _publ_author_name 'Roger Taylor' 'Anthony G. Avent' 'Brian Clare' 'Peter B. Hitchcock' 'David, Kepert' _publ_contact_author_name 'Dr Roger Taylor' _publ_contact_author_address ; The Chemistry Laboratory University of Sussex CPES School Brighton Sussex BN1 9QJ UNITED KINGDOM ; _publ_contact_author_email R.TAYLOR@SUSSEX.AC.UK _audit_creation_date 2002-06-25T16:09:24-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.2 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic _publ_requested_category FO #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ? ; _chemical_name_common '[C60F36] 3.5toluene' _chemical_formula_moiety '(C60 F36) 3.5(C7 H8)' _chemical_formula_sum 'C84.5 H28 F36' _chemical_formula_weight 1727.07 _chemical_compound_source 'synthesis as described' #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/n _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 12.3151(1) _cell_length_b 36.9718(4) _cell_length_c 14.9318(2) _cell_angle_alpha 90 _cell_angle_beta 111.093(1) _cell_angle_gamma 90 _cell_volume 6343.09(12) _cell_formula_units_Z 4 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 42861 _cell_measurement_theta_min 3.705 _cell_measurement_theta_max 23.817 _cell_measurement_wavelength 0.71073 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.2 _exptl_crystal_density_diffrn 1.808 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3436 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 0.179 _exptl_absorpt_correction_type none #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 223(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method CCD _diffrn_reflns_av_R_equivalents 0.0779 _diffrn_reflns_av_unetI/netI 0.0685 _diffrn_reflns_number 23481 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -42 _diffrn_reflns_limit_k_max 39 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 3.71 _diffrn_reflns_theta_max 23.83 _diffrn_reflns_theta_full 23.83 _diffrn_measured_fraction_theta_full 0.974 _diffrn_measured_fraction_theta_max 0.974 _reflns_number_total 9500 _reflns_number_gt 7389 _reflns_threshold_expression >2sigma(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _refine_special_details ; There are three toluene solvate molecules in general positions; and one disordered over an inversion centre for which the hydrogens were omitted. 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^)+(0.0672P)^2^+7.1291P] 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 ; 'omitted for disordered toluene; others riding' ; _refine_ls_extinction_method SHELXL _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_coef 0.0050(7) _refine_ls_number_reflns 9500 _refine_ls_number_parameters 1100 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0784 _refine_ls_R_factor_gt 0.0586 _refine_ls_wR_factor_ref 0.1567 _refine_ls_wR_factor_gt 0.1446 _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_restrained_S_all 1.037 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.001 _refine_diff_density_max 0.391 _refine_diff_density_min -0.244 _refine_diff_density_rms 0.058 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# 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 0 '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' 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 0.8254(3) 0.22003(9) 1.1688(3) 0.0462(9) Uani 1 1 d . . . C2 C 0.8345(3) 0.21643(9) 1.0666(3) 0.0470(10) Uani 1 1 d . . . C3 C 0.9431(3) 0.19449(10) 1.0619(3) 0.0458(9) Uani 1 1 d . . . C4 C 1.0541(3) 0.18830(10) 1.1531(3) 0.0473(10) Uani 1 1 d . . . C5 C 1.0388(3) 0.19263(10) 1.2544(3) 0.0474(9) Uani 1 1 d . . . C6 C 0.9348(3) 0.21497(10) 1.2640(3) 0.0477(10) Uani 1 1 d . . . C7 C 0.8780(3) 0.19627(10) 1.3401(3) 0.0481(10) Uani 1 1 d . . . C8 C 0.7659(3) 0.18181(9) 1.2718(2) 0.0391(9) Uani 1 1 d . . . C9 C 0.7392(3) 0.19414(9) 1.1797(3) 0.0399(8) Uani 1 1 d . . . C10 C 0.6439(3) 0.18046(9) 1.1072(2) 0.0368(8) Uani 1 1 d . . . C11 C 0.6086(3) 0.18871(10) 1.0033(3) 0.0425(9) Uani 1 1 d . . . C12 C 0.7225(3) 0.19645(10) 0.9838(3) 0.0440(9) Uani 1 1 d . . . C13 C 0.7719(3) 0.16137(9) 0.9726(2) 0.0358(8) Uani 1 1 d . . . C14 C 0.8914(3) 0.16008(9) 1.0158(2) 0.0384(8) Uani 1 1 d . . . C15 C 0.9497(3) 0.12805(10) 1.0172(2) 0.0371(8) Uani 1 1 d . . . C16 C 1.0746(3) 0.12140(10) 1.0733(3) 0.0437(9) Uani 1 1 d . . . C17 C 1.1123(3) 0.14735(10) 1.1609(3) 0.0439(9) Uani 1 1 d . . . C18 C 1.0779(3) 0.13077(10) 1.2360(2) 0.0372(8) Uani 1 1 d . . . C19 C 1.0380(3) 0.15482(10) 1.2872(3) 0.0409(9) Uani 1 1 d . . . C20 C 0.9966(3) 0.14254(10) 1.3564(2) 0.0420(9) Uani 1 1 d . . . C21 C 0.9383(3) 0.16470(11) 1.4088(3) 0.0498(10) Uani 1 1 d . . . C22 C 0.8631(3) 0.13385(11) 1.4417(2) 0.0474(10) Uani 1 1 d . . . C23 C 0.7276(3) 0.13431(11) 1.3821(2) 0.0450(9) Uani 1 1 d . . . C24 C 0.7019(3) 0.15454(10) 1.2907(2) 0.0397(9) Uani 1 1 d . . . C25 C 0.6088(3) 0.14039(9) 1.2176(2) 0.0371(8) Uani 1 1 d . . . C26 C 0.5795(3) 0.15345(10) 1.1262(3) 0.0376(8) Uani 1 1 d . . . C27 C 0.4891(3) 0.13826(10) 1.0403(3) 0.0389(8) Uani 1 1 d . . . C28 C 0.5253(3) 0.15355(10) 0.9544(2) 0.0416(9) Uani 1 1 d . . . C29 C 0.5819(3) 0.12516(10) 0.9054(2) 0.0388(8) Uani 1 1 d . . . C30 C 0.7104(3) 0.13018(9) 0.9359(2) 0.0359(8) Uani 1 1 d . . . C31 C 0.7688(3) 0.09831(9) 0.9400(2) 0.0343(8) Uani 1 1 d . . . C32 C 0.8880(3) 0.09747(9) 0.9791(2) 0.0363(8) Uani 1 1 d . . . C33 C 0.9564(3) 0.06383(10) 1.0144(2) 0.0401(9) Uani 1 1 d . . . C34 C 1.0765(3) 0.07718(10) 1.0904(3) 0.0426(9) Uani 1 1 d . . . C35 C 1.0977(3) 0.06460(10) 1.1964(3) 0.0393(8) Uani 1 1 d . . . C36 C 1.0721(3) 0.09426(10) 1.2519(2) 0.0370(8) Uani 1 1 d . . . C37 C 1.0270(3) 0.08209(10) 1.3183(2) 0.0392(9) Uani 1 1 d . . . C38 C 0.9903(3) 0.10592(11) 1.3714(2) 0.0414(9) Uani 1 1 d . . . C39 C 0.9279(3) 0.09665(11) 1.4352(2) 0.0465(10) Uani 1 1 d . . . C40 C 0.8560(3) 0.06184(11) 1.3978(2) 0.0441(9) Uani 1 1 d . . . C41 C 0.7373(3) 0.07035(10) 1.3253(2) 0.0410(9) Uani 1 1 d . . . C42 C 0.6601(3) 0.09781(11) 1.3443(2) 0.0453(9) Uani 1 1 d . . . C43 C 0.5570(3) 0.10878(11) 1.2477(3) 0.0443(9) Uani 1 1 d . . . C44 C 0.5083(3) 0.08125(10) 1.1624(3) 0.0437(9) Uani 1 1 d . . . C45 C 0.4819(3) 0.09712(10) 1.0542(2) 0.0396(8) Uani 1 1 d . . . C46 C 0.5674(3) 0.07659(9) 1.0216(2) 0.0354(8) Uani 1 1 d . . . C47 C 0.5741(3) 0.08327(10) 0.9256(2) 0.0388(8) Uani 1 1 d . . . C48 C 0.6882(3) 0.06628(10) 0.9183(2) 0.0403(9) Uani 1 1 d . . . C49 C 0.7514(3) 0.03392(9) 0.9882(2) 0.0409(9) Uani 1 1 d . . . C50 C 0.8782(3) 0.04221(9) 1.0515(3) 0.0400(9) Uani 1 1 d . . . C51 C 0.9036(3) 0.03126(9) 1.1408(2) 0.0376(8) Uani 1 1 d . . . C52 C 1.0218(3) 0.03297(9) 1.2165(3) 0.0411(9) Uani 1 1 d . . . C53 C 1.0136(3) 0.04212(10) 1.3173(3) 0.0436(9) Uani 1 1 d . . . C54 C 0.9042(3) 0.03080(10) 1.3422(3) 0.0450(9) Uani 1 1 d . . . C55 C 0.7917(3) 0.01946(9) 1.2541(3) 0.0421(9) Uani 1 1 d . . . C56 C 0.7052(3) 0.04817(9) 1.2508(2) 0.0383(8) Uani 1 1 d . . . C57 C 0.5924(3) 0.04855(9) 1.1686(3) 0.0405(9) Uani 1 1 d . . . C58 C 0.6204(3) 0.05015(9) 1.0800(2) 0.0346(8) Uani 1 1 d . . . C59 C 0.6983(3) 0.02190(9) 1.0632(2) 0.0385(8) Uani 1 1 d . . . C60 C 0.8056(3) 0.01175(9) 1.1562(3) 0.0420(9) Uani 1 1 d . . . F1 F 0.7832(2) 0.25453(5) 1.17246(18) 0.0593(6) Uani 1 1 d . . . F2 F 0.8429(2) 0.25078(6) 1.03590(18) 0.0616(6) Uani 1 1 d . . . F3 F 0.9817(2) 0.21249(6) 0.99732(17) 0.0587(6) Uani 1 1 d . . . F4 F 1.1352(2) 0.21278(6) 1.15063(19) 0.0624(7) Uani 1 1 d . . . F5 F 1.13903(19) 0.20887(6) 1.31545(18) 0.0616(7) Uani 1 1 d . . . F6 F 0.9759(2) 0.24812(6) 1.29732(18) 0.0635(7) Uani 1 1 d . . . F7 F 0.8585(2) 0.22418(6) 1.39339(17) 0.0659(7) Uani 1 1 d . . . F8 F 0.5390(2) 0.21888(6) 0.98057(16) 0.0549(6) Uani 1 1 d . . . F9 F 0.6958(2) 0.21681(6) 0.90191(16) 0.0562(6) Uani 1 1 d . . . F10 F 1.14161(19) 0.12803(6) 1.01876(17) 0.0569(6) Uani 1 1 d . . . F11 F 1.23157(17) 0.15166(6) 1.19234(17) 0.0571(6) Uani 1 1 d . . . F12 F 1.0178(2) 0.17916(7) 1.49162(15) 0.0638(7) Uani 1 1 d . . . F13 F 0.8781(2) 0.13987(7) 1.53484(14) 0.0635(7) Uani 1 1 d . . . F14 F 0.6758(2) 0.15151(7) 1.43790(15) 0.0602(6) Uani 1 1 d . . . F15 F 0.38210(17) 0.15292(6) 1.03040(16) 0.0516(6) Uani 1 1 d . . . F16 F 0.42736(18) 0.16626(6) 0.88492(15) 0.0538(6) Uani 1 1 d . . . F17 F 0.53199(19) 0.13028(6) 0.80773(13) 0.0531(6) Uani 1 1 d . . . F18 F 0.9760(2) 0.04409(6) 0.94287(15) 0.0555(6) Uani 1 1 d . . . F19 F 1.16335(19) 0.06328(6) 1.06478(16) 0.0551(6) Uani 1 1 d . . . F20 F 1.21283(17) 0.05477(6) 1.23767(16) 0.0536(6) Uani 1 1 d . . . F21 F 1.0065(2) 0.08906(7) 1.52604(14) 0.0613(7) Uani 1 1 d . . . F22 F 0.8407(2) 0.04489(7) 1.47503(14) 0.0592(6) Uani 1 1 d . . . F23 F 0.6169(2) 0.08437(7) 1.41024(15) 0.0586(6) Uani 1 1 d . . . F24 F 0.46372(19) 0.11965(6) 1.27225(16) 0.0570(6) Uani 1 1 d . . . F25 F 0.40644(18) 0.06774(6) 1.16498(16) 0.0552(6) Uani 1 1 d . . . F26 F 0.37158(17) 0.08614(6) 0.99838(15) 0.0507(6) Uani 1 1 d . . . F27 F 0.47704(18) 0.06878(6) 0.85762(14) 0.0507(6) Uani 1 1 d . . . F28 F 0.6626(2) 0.05454(6) 0.82589(13) 0.0534(6) Uani 1 1 d . . . F29 F 0.7523(2) 0.00485(5) 0.93143(15) 0.0543(6) Uani 1 1 d . . . F30 F 1.07618(19) 0.00005(6) 1.22099(16) 0.0540(6) Uani 1 1 d . . . F31 F 1.10966(18) 0.02738(6) 1.38746(15) 0.0553(6) Uani 1 1 d . . . F32 F 0.9368(2) 0.00161(6) 1.40148(15) 0.0578(6) Uani 1 1 d . . . F33 F 0.7502(2) -0.01213(6) 1.28049(16) 0.0564(6) Uani 1 1 d . . . F34 F 0.53474(18) 0.01646(6) 1.17010(15) 0.0524(6) Uani 1 1 d . . . F35 F 0.63090(19) -0.00865(5) 1.03136(15) 0.0517(6) Uani 1 1 d . . . F36 F 0.8270(2) -0.02526(5) 1.15353(16) 0.0560(6) Uani 1 1 d . . . C1A C 0.2726(5) 0.1231(2) 0.6061(4) 0.0890(18) Uani 1 1 d . A 1 C2A C 0.2865(6) 0.1555(2) 0.5731(6) 0.107(2) Uani 1 1 d . A 1 H2A H 0.2735 0.1764 0.6037 0.128 Uiso 1 1 calc R A 1 C3A C 0.3196(6) 0.15896(19) 0.4948(6) 0.111(2) Uani 1 1 d . A 1 H3A H 0.3256 0.1822 0.4712 0.134 Uiso 1 1 calc R A 1 C4A C 0.3435(5) 0.1299(2) 0.4513(4) 0.0976(18) Uani 1 1 d . A 1 H4A H 0.3689 0.1326 0.3993 0.117 Uiso 1 1 calc R A 1 C5A C 0.3297(6) 0.09615(19) 0.4848(5) 0.106(2) Uani 1 1 d . A 1 H5A H 0.3442 0.0752 0.4552 0.128 Uiso 1 1 calc R A 1 C6A C 0.2938(6) 0.09347(18) 0.5639(5) 0.0994(19) Uani 1 1 d . A 1 H6A H 0.2846 0.0705 0.5874 0.119 Uiso 1 1 calc R A 1 C7A C 0.2310(6) 0.1189(3) 0.6908(5) 0.151(4) Uani 1 1 d . A 1 H7A1 H 0.2262 0.0934 0.7043 0.226 Uiso 0.5 1 calc PR A 1 H7A2 H 0.1548 0.1299 0.6746 0.226 Uiso 0.5 1 calc PR A 1 H7A3 H 0.2856 0.1308 0.7469 0.226 Uiso 0.5 1 calc PR A 1 H7A4 H 0.2182 0.1426 0.7129 0.226 Uiso 0.5 1 calc PR A 1 H7A5 H 0.2896 0.1062 0.7426 0.226 Uiso 0.5 1 calc PR A 1 H7A6 H 0.1588 0.1053 0.6703 0.226 Uiso 0.5 1 calc PR A 1 C8A C 0.6003(5) 0.26608(19) 0.3221(7) 0.105(3) Uani 1 1 d . B 1 C9A C 0.5546(8) 0.2733(2) 0.2239(8) 0.114(3) Uani 1 1 d . B 1 H9A H 0.584 0.293 0.1999 0.137 Uiso 1 1 calc R B 1 C10A C 0.4699(9) 0.2530(3) 0.1623(7) 0.125(3) Uani 1 1 d . B 1 H10A H 0.4415 0.2584 0.0964 0.15 Uiso 1 1 calc R B 1 C11A C 0.4276(6) 0.2259(3) 0.1940(7) 0.117(3) Uani 1 1 d . B 1 H11A H 0.3688 0.2119 0.1497 0.141 Uiso 1 1 calc R B 1 C12A C 0.4637(7) 0.21693(18) 0.2863(7) 0.106(2) Uani 1 1 d . B 1 H12A H 0.4295 0.1973 0.3061 0.127 Uiso 1 1 calc R B 1 C13A C 0.5521(7) 0.2367(2) 0.3538(5) 0.107(2) Uani 1 1 d . B 1 H13A H 0.5787 0.2304 0.4191 0.128 Uiso 1 1 calc R B 1 C14A C 0.6875(7) 0.2897(3) 0.3852(9) 0.217(6) Uani 1 1 d . B 1 H14A H 0.7101 0.2809 0.4506 0.326 Uiso 0.5 1 calc PR B 1 H14B H 0.6561 0.3139 0.3813 0.326 Uiso 0.5 1 calc PR B 1 H14C H 0.755 0.29 0.3663 0.326 Uiso 0.5 1 calc PR B 1 H14D H 0.7041 0.309 0.3481 0.326 Uiso 0.5 1 calc PR B 1 H14E H 0.758 0.276 0.4175 0.326 Uiso 0.5 1 calc PR B 1 H14F H 0.6592 0.2999 0.4325 0.326 Uiso 0.5 1 calc PR B 1 C15A C 0.7343(11) 0.1556(3) 0.6980(6) 0.130(3) Uani 1 1 d . C 1 C16A C 0.8467(12) 0.1618(3) 0.7552(6) 0.135(4) Uani 1 1 d . C 1 H16A H 0.87 0.1851 0.7797 0.162 Uiso 1 1 calc R C 1 C17A C 0.9245(13) 0.1347(5) 0.7768(7) 0.179(6) Uani 1 1 d . C 1 H17A H 1.002 0.1393 0.8166 0.215 Uiso 1 1 calc R C 1 C18A C 0.8937(19) 0.1017(5) 0.7428(10) 0.207(8) Uani 1 1 d . C 1 H18A H 0.9502 0.0834 0.7562 0.249 Uiso 1 1 calc R C 1 C19A C 0.778(3) 0.0940(4) 0.6872(12) 0.249(14) Uani 1 1 d . C 1 H19A H 0.7542 0.0704 0.6656 0.299 Uiso 1 1 calc R C 1 C20A C 0.7004(13) 0.1227(4) 0.6653(6) 0.178(6) Uani 1 1 d . C 1 H20A H 0.6222 0.1187 0.6266 0.214 Uiso 1 1 calc R C 1 C21A C 0.6515(12) 0.1847(5) 0.6723(8) 0.238(7) Uani 1 1 d . C 1 H21A H 0.6895 0.2069 0.7017 0.357 Uiso 0.5 1 calc PR C 1 H21B H 0.5885 0.1793 0.6948 0.357 Uiso 0.5 1 calc PR C 1 H21C H 0.6205 0.1874 0.6031 0.357 Uiso 0.5 1 calc PR C 1 H21D H 0.5762 0.1755 0.6313 0.357 Uiso 0.5 1 calc PR C 1 H21E H 0.6772 0.2031 0.6382 0.357 Uiso 0.5 1 calc PR C 1 H21F H 0.6452 0.195 0.7299 0.357 Uiso 0.5 1 calc PR C 1 C22A C 0.3973(5) -0.00303(15) 0.4775(7) 0.094(2) Uani 1 1 d . . 1 C23A C 0.408(2) 0.0030(4) 0.568(2) 0.167(11) Uani 0.5 1 d P D 1 C24A C 0.5173(17) 0.0081(3) 0.6429(7) 0.187(7) Uani 1 1 d . D 1 C25A C 0.6122(17) 0.0082(4) 0.6211(11) 0.114(5) Uani 0.5 1 d P . 1 C26A C 0.5088(12) 0.0022(3) 0.5495(6) 0.073(3) Uani 0.5 1 d P . 1 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 0.049(2) 0.0270(19) 0.065(3) -0.0066(17) 0.023(2) 0.0032(17) C2 0.053(2) 0.027(2) 0.059(2) 0.0071(17) 0.018(2) -0.0066(17) C3 0.052(2) 0.037(2) 0.057(2) 0.0032(18) 0.030(2) -0.0096(18) C4 0.039(2) 0.037(2) 0.071(3) -0.0078(18) 0.0259(19) -0.0154(18) C5 0.039(2) 0.042(2) 0.056(2) -0.0173(18) 0.0117(18) -0.0125(18) C6 0.050(2) 0.031(2) 0.059(2) -0.0192(17) 0.0153(19) -0.0078(17) C7 0.051(2) 0.042(2) 0.048(2) -0.0221(18) 0.0139(18) 0.0003(19) C8 0.043(2) 0.035(2) 0.039(2) -0.0103(16) 0.0150(17) 0.0061(17) C9 0.041(2) 0.0313(19) 0.050(2) -0.0051(16) 0.0194(18) 0.0048(16) C10 0.0353(19) 0.0336(19) 0.042(2) -0.0002(15) 0.0144(16) 0.0113(16) C11 0.041(2) 0.038(2) 0.047(2) 0.0103(16) 0.0142(17) 0.0149(17) C12 0.050(2) 0.037(2) 0.045(2) 0.0126(17) 0.0181(18) 0.0073(18) C13 0.043(2) 0.037(2) 0.0318(18) 0.0055(15) 0.0178(16) 0.0027(16) C14 0.045(2) 0.038(2) 0.0374(19) 0.0029(15) 0.0214(17) -0.0032(17) C15 0.0368(19) 0.047(2) 0.0330(18) 0.0029(16) 0.0195(16) 0.0017(17) C16 0.036(2) 0.049(2) 0.055(2) 0.0000(18) 0.0263(18) 0.0012(17) C17 0.0268(18) 0.046(2) 0.059(2) -0.0059(18) 0.0161(17) -0.0058(17) C18 0.0254(17) 0.043(2) 0.0390(19) -0.0071(16) 0.0069(15) -0.0048(16) C19 0.0300(18) 0.039(2) 0.047(2) -0.0114(17) 0.0065(16) -0.0057(16) C20 0.0303(19) 0.055(2) 0.0347(19) -0.0160(17) 0.0049(16) -0.0035(17) C21 0.047(2) 0.059(3) 0.037(2) -0.0225(18) 0.0065(17) -0.0005(19) C22 0.049(2) 0.068(3) 0.0234(18) -0.0082(17) 0.0108(16) -0.002(2) C23 0.048(2) 0.060(2) 0.0327(19) -0.0063(17) 0.0209(17) 0.0049(19) C24 0.039(2) 0.048(2) 0.0339(19) -0.0078(16) 0.0157(16) 0.0085(18) C25 0.0326(19) 0.044(2) 0.040(2) -0.0011(16) 0.0195(16) 0.0055(16) C26 0.0295(18) 0.041(2) 0.044(2) -0.0036(16) 0.0150(16) 0.0099(16) C27 0.0243(18) 0.048(2) 0.042(2) 0.0026(16) 0.0094(15) 0.0089(16) C28 0.0317(19) 0.048(2) 0.0335(18) 0.0104(16) -0.0020(15) 0.0056(17) C29 0.036(2) 0.048(2) 0.0239(17) 0.0059(15) 0.0009(15) 0.0015(17) C30 0.041(2) 0.041(2) 0.0254(17) 0.0065(15) 0.0123(15) 0.0015(17) C31 0.042(2) 0.038(2) 0.0237(16) -0.0013(14) 0.0135(15) -0.0002(16) C32 0.045(2) 0.038(2) 0.0303(17) 0.0013(15) 0.0193(16) 0.0046(17) C33 0.045(2) 0.043(2) 0.0364(19) -0.0066(16) 0.0193(17) 0.0113(17) C34 0.035(2) 0.046(2) 0.053(2) -0.0033(17) 0.0240(17) 0.0094(17) C35 0.0258(18) 0.045(2) 0.044(2) 0.0009(16) 0.0087(15) 0.0098(16) C36 0.0231(17) 0.045(2) 0.0371(19) -0.0035(16) 0.0041(15) 0.0001(15) C37 0.0305(18) 0.047(2) 0.0318(18) -0.0002(16) 0.0008(15) 0.0051(16) C38 0.0320(19) 0.055(2) 0.0288(18) -0.0041(16) 0.0012(15) -0.0005(17) C39 0.041(2) 0.071(3) 0.0205(17) 0.0015(17) 0.0025(15) 0.0050(19) C40 0.046(2) 0.057(2) 0.0272(18) 0.0095(16) 0.0116(16) 0.0035(19) C41 0.042(2) 0.047(2) 0.0339(19) 0.0083(16) 0.0143(16) 0.0000(18) C42 0.043(2) 0.064(3) 0.0335(19) 0.0051(17) 0.0191(17) -0.0019(19) C43 0.034(2) 0.062(2) 0.043(2) 0.0030(18) 0.0201(17) 0.0027(18) C44 0.0300(19) 0.055(2) 0.046(2) 0.0048(17) 0.0142(16) -0.0042(17) C45 0.0227(17) 0.051(2) 0.0394(19) 0.0046(16) 0.0041(15) -0.0026(16) C46 0.0293(18) 0.038(2) 0.0336(18) -0.0034(15) 0.0052(15) -0.0080(16) C47 0.0350(19) 0.044(2) 0.0288(18) -0.0047(15) 0.0013(15) -0.0075(16) C48 0.045(2) 0.045(2) 0.0255(17) -0.0083(15) 0.0059(15) -0.0029(17) C49 0.050(2) 0.0312(19) 0.0366(19) -0.0108(15) 0.0104(17) -0.0020(17) C50 0.044(2) 0.0282(18) 0.044(2) -0.0083(15) 0.0117(17) 0.0067(16) C51 0.044(2) 0.0278(18) 0.037(2) -0.0043(15) 0.0099(16) 0.0048(16) C52 0.039(2) 0.036(2) 0.045(2) -0.0026(16) 0.0105(17) 0.0115(17) C53 0.039(2) 0.043(2) 0.040(2) 0.0104(16) 0.0042(17) 0.0126(17) C54 0.046(2) 0.046(2) 0.0349(19) 0.0140(17) 0.0052(16) 0.0061(18) C55 0.046(2) 0.034(2) 0.041(2) 0.0069(15) 0.0088(17) -0.0038(17) C56 0.043(2) 0.041(2) 0.0314(18) 0.0074(15) 0.0133(16) -0.0062(17) C57 0.036(2) 0.040(2) 0.042(2) 0.0053(16) 0.0099(16) -0.0099(17) C58 0.0312(18) 0.0329(19) 0.0344(18) 0.0003(15) 0.0053(15) -0.0097(15) C59 0.041(2) 0.0308(19) 0.0374(19) -0.0057(15) 0.0064(16) -0.0079(16) C60 0.044(2) 0.031(2) 0.047(2) 0.0009(16) 0.0114(17) 0.0030(17) F1 0.0648(15) 0.0300(12) 0.0869(17) -0.0059(11) 0.0320(13) 0.0057(11) F2 0.0738(17) 0.0321(12) 0.0819(17) 0.0113(11) 0.0317(14) -0.0027(11) F3 0.0647(15) 0.0482(13) 0.0749(16) 0.0099(11) 0.0392(13) -0.0104(11) F4 0.0512(14) 0.0515(14) 0.0891(17) -0.0071(12) 0.0308(13) -0.0220(12) F5 0.0436(13) 0.0535(14) 0.0775(16) -0.0254(12) 0.0096(12) -0.0186(11) F6 0.0650(15) 0.0390(13) 0.0823(17) -0.0265(12) 0.0214(13) -0.0132(11) F7 0.0705(16) 0.0574(14) 0.0656(15) -0.0335(12) 0.0195(13) 0.0031(12) F8 0.0560(14) 0.0452(13) 0.0615(14) 0.0162(10) 0.0189(11) 0.0231(11) F9 0.0663(15) 0.0454(13) 0.0575(14) 0.0231(11) 0.0231(12) 0.0107(11) F10 0.0498(13) 0.0677(15) 0.0674(15) -0.0011(12) 0.0384(12) -0.0025(11) F11 0.0286(11) 0.0655(15) 0.0756(15) -0.0048(12) 0.0168(11) -0.0104(11) F12 0.0554(14) 0.0780(17) 0.0460(13) -0.0311(12) 0.0037(11) -0.0035(12) F13 0.0700(16) 0.0910(18) 0.0273(11) -0.0165(11) 0.0148(11) 0.0014(14) F14 0.0618(15) 0.0825(17) 0.0444(12) -0.0094(11) 0.0288(11) 0.0131(13) F15 0.0297(11) 0.0622(14) 0.0596(13) 0.0067(11) 0.0122(10) 0.0113(10) F16 0.0391(12) 0.0623(14) 0.0475(12) 0.0158(10) 0.0007(10) 0.0142(11) F17 0.0543(14) 0.0668(14) 0.0279(10) 0.0098(10) 0.0023(10) 0.0032(11) F18 0.0633(15) 0.0601(14) 0.0492(13) -0.0155(10) 0.0276(11) 0.0113(12) F19 0.0470(13) 0.0605(14) 0.0671(14) -0.0030(11) 0.0319(11) 0.0156(11) F20 0.0318(11) 0.0624(14) 0.0611(14) 0.0007(11) 0.0102(10) 0.0152(10) F21 0.0549(14) 0.0883(18) 0.0278(11) 0.0004(11) -0.0008(10) 0.0077(13) F22 0.0654(15) 0.0763(16) 0.0343(11) 0.0172(11) 0.0158(11) 0.0070(13) F23 0.0591(14) 0.0831(17) 0.0418(12) 0.0111(11) 0.0280(11) -0.0023(13) F24 0.0414(12) 0.0794(16) 0.0589(14) 0.0034(12) 0.0285(11) 0.0081(12) F25 0.0333(12) 0.0724(15) 0.0612(14) 0.0094(11) 0.0185(10) -0.0106(11) F26 0.0272(11) 0.0643(14) 0.0499(12) 0.0013(10) 0.0010(9) -0.0098(10) F27 0.0427(12) 0.0576(14) 0.0377(11) -0.0080(10) -0.0026(9) -0.0096(10) F28 0.0642(15) 0.0600(14) 0.0295(11) -0.0117(10) 0.0089(10) -0.0014(11) F29 0.0724(16) 0.0401(12) 0.0460(12) -0.0146(10) 0.0158(11) 0.0003(11) F30 0.0536(13) 0.0429(12) 0.0585(14) -0.0004(10) 0.0117(11) 0.0198(11) F31 0.0445(13) 0.0627(14) 0.0461(12) 0.0112(10) 0.0011(10) 0.0172(11) F32 0.0587(14) 0.0581(14) 0.0473(13) 0.0214(11) 0.0079(11) 0.0092(12) F33 0.0627(14) 0.0437(13) 0.0562(13) 0.0160(10) 0.0133(11) -0.0072(11) F34 0.0493(13) 0.0492(13) 0.0558(13) 0.0091(10) 0.0155(10) -0.0168(11) F35 0.0557(13) 0.0363(12) 0.0539(13) -0.0048(10) 0.0086(11) -0.0159(10) F36 0.0672(15) 0.0311(12) 0.0627(14) 0.0009(10) 0.0151(12) 0.0054(10) C1A 0.057(3) 0.113(5) 0.076(4) -0.029(4) -0.003(3) 0.002(3) C2A 0.088(5) 0.087(5) 0.130(6) -0.038(4) 0.021(4) 0.012(4) C3A 0.105(5) 0.076(4) 0.141(7) 0.000(4) 0.029(5) 0.012(4) C4A 0.085(4) 0.114(5) 0.083(4) -0.005(4) 0.018(3) -0.003(4) C5A 0.103(5) 0.086(5) 0.121(6) -0.033(4) 0.030(4) 0.006(4) C6A 0.096(5) 0.084(4) 0.104(5) 0.005(4) 0.019(4) 0.005(4) C7A 0.082(5) 0.267(11) 0.085(5) -0.048(6) 0.008(4) -0.014(6) C8A 0.065(4) 0.076(4) 0.172(7) -0.069(5) 0.039(4) -0.002(3) C9A 0.111(6) 0.090(5) 0.177(8) -0.029(6) 0.096(6) -0.011(4) C10A 0.153(8) 0.109(6) 0.136(7) 0.002(6) 0.081(7) 0.027(6) C11A 0.083(5) 0.127(7) 0.143(8) -0.040(6) 0.041(5) 0.014(5) C12A 0.107(5) 0.077(4) 0.157(7) -0.013(5) 0.076(5) -0.009(4) C13A 0.126(6) 0.091(5) 0.113(5) -0.010(4) 0.057(5) 0.039(5) C14A 0.081(5) 0.174(9) 0.371(17) -0.156(10) 0.051(8) -0.008(6) C15A 0.170(9) 0.163(9) 0.082(5) 0.006(6) 0.075(6) -0.026(8) C16A 0.184(10) 0.165(9) 0.069(5) -0.012(5) 0.060(6) -0.095(8) C17A 0.196(12) 0.278(18) 0.089(7) 0.054(10) 0.082(8) -0.025(13) C18A 0.39(3) 0.153(12) 0.155(13) 0.018(9) 0.185(16) -0.040(13) C19A 0.53(4) 0.144(10) 0.172(14) -0.064(11) 0.24(2) -0.175(19) C20A 0.278(16) 0.201(11) 0.088(6) -0.053(8) 0.104(8) -0.158(13) C21A 0.236(15) 0.38(2) 0.148(10) 0.048(12) 0.125(10) 0.036(16) C22A 0.068(4) 0.065(4) 0.157(7) -0.002(4) 0.049(5) 0.001(3) C23A 0.26(3) 0.061(8) 0.30(3) -0.025(13) 0.25(3) -0.027(12) C24A 0.35(2) 0.134(8) 0.094(6) -0.019(5) 0.093(10) -0.085(11) C25A 0.154(15) 0.068(8) 0.071(9) 0.004(7) -0.019(9) 0.002(9) C26A 0.119(9) 0.060(6) 0.032(4) -0.001(4) 0.019(5) 0.000(6) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _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 F1 1.386(4) . ? C1 C9 1.481(5) . ? C1 C2 1.575(6) . ? C1 C6 1.579(6) . ? C2 F2 1.366(4) . ? C2 C3 1.587(6) . ? C2 C12 1.657(5) . ? C3 F3 1.389(4) . ? C3 C14 1.477(5) . ? C3 C4 1.561(6) . ? C4 F4 1.358(4) . ? C4 C5 1.599(6) . ? C4 C17 1.661(5) . ? C5 F5 1.381(4) . ? C5 C19 1.482(5) . ? C5 C6 1.573(6) . ? C6 F6 1.351(4) . ? C6 C7 1.683(6) . ? C7 F7 1.376(4) . ? C7 C8 1.489(5) . ? C7 C21 1.555(6) . ? C8 C24 1.370(5) . ? C8 C9 1.372(5) . ? C9 C10 1.375(5) . ? C10 C26 1.367(5) . ? C10 C11 1.484(5) . ? C11 F8 1.373(4) . ? C11 C12 1.558(5) . ? C11 C28 1.654(5) . ? C12 F9 1.372(4) . ? C12 C13 1.467(5) . ? C13 C14 1.379(5) . ? C13 C30 1.380(5) . ? C14 C15 1.381(5) . ? C15 C32 1.367(5) . ? C15 C16 1.483(5) . ? C16 F10 1.374(4) . ? C16 C17 1.552(5) . ? C16 C34 1.654(5) . ? C17 F11 1.381(4) . ? C17 C18 1.468(5) . ? C18 C19 1.373(5) . ? C18 C36 1.377(5) . ? C19 C20 1.384(5) . ? C20 C38 1.379(5) . ? C20 C21 1.484(5) . ? C21 F12 1.379(4) . ? C21 C22 1.651(6) . ? C22 F13 1.353(4) . ? C22 C23 1.584(5) . ? C22 C39 1.610(6) . ? C23 F14 1.374(4) . ? C23 C24 1.487(5) . ? C23 C42 1.579(6) . ? C24 C25 1.371(5) . ? C25 C26 1.369(5) . ? C25 C43 1.476(5) . ? C26 C27 1.474(5) . ? C27 F15 1.382(4) . ? C27 C45 1.542(5) . ? C27 C28 1.605(5) . ? C28 F16 1.360(4) . ? C28 C29 1.578(5) . ? C29 F17 1.377(4) . ? C29 C30 1.493(5) . ? C29 C47 1.587(5) . ? C30 C31 1.370(5) . ? C31 C32 1.371(5) . ? C31 C48 1.504(5) . ? C32 C33 1.488(5) . ? C33 F18 1.385(4) . ? C33 C50 1.502(5) . ? C33 C34 1.585(5) . ? C34 F19 1.360(4) . ? C34 C35 1.578(5) . ? C35 F20 1.376(4) . ? C35 C36 1.476(5) . ? C35 C52 1.591(5) . ? C36 C37 1.374(5) . ? C37 C38 1.367(5) . ? C37 C53 1.486(5) . ? C38 C39 1.464(5) . ? C39 F21 1.383(4) . ? C39 C40 1.548(6) . ? C40 F22 1.383(4) . ? C40 C41 1.507(5) . ? C40 C54 1.647(5) . ? C41 C56 1.323(5) . ? C41 C42 1.485(5) . ? C42 F23 1.370(4) . ? C42 C43 1.593(5) . ? C43 F24 1.386(4) . ? C43 C44 1.571(5) . ? C44 F25 1.363(4) . ? C44 C57 1.573(5) . ? C44 C45 1.639(5) . ? C45 F26 1.375(4) . ? C45 C46 1.514(5) . ? C46 C58 1.316(5) . ? C46 C47 1.485(5) . ? C47 F27 1.369(4) . ? C47 C48 1.577(5) . ? C48 F28 1.371(4) . ? C48 C49 1.594(5) . ? C49 F29 1.371(4) . ? C49 C50 1.537(5) . ? C49 C59 1.552(5) . ? C50 C51 1.319(5) . ? C51 C52 1.489(5) . ? C51 C60 1.494(5) . ? C52 F30 1.379(4) . ? C52 C53 1.581(5) . ? C53 F31 1.379(4) . ? C53 C54 1.578(5) . ? C54 F32 1.362(4) . ? C54 C55 1.585(5) . ? C55 F33 1.388(4) . ? C55 C56 1.492(5) . ? C55 C60 1.558(5) . ? C56 C57 1.486(5) . ? C57 F34 1.387(4) . ? C57 C58 1.484(5) . ? C58 C59 1.498(5) . ? C59 F35 1.381(4) . ? C59 C60 1.579(5) . ? C60 F36 1.397(4) . ? C1A C2A 1.330(9) . ? C1A C6A 1.335(8) . ? C1A C7A 1.535(9) . ? C2A C3A 1.375(10) . ? C3A C4A 1.341(9) . ? C4A C5A 1.379(9) . ? C5A C6A 1.406(9) . ? C8A C9A 1.394(11) . ? C8A C13A 1.401(10) . ? C8A C14A 1.439(9) . ? C9A C10A 1.345(11) . ? C10A C11A 1.293(11) . ? C11A C12A 1.329(10) . ? C12A C13A 1.394(10) . ? C15A C20A 1.321(14) . ? C15A C16A 1.358(13) . ? C15A C21A 1.436(14) . ? C16A C17A 1.342(15) . ? C17A C18A 1.323(17) . ? C18A C19A 1.39(3) . ? C19A C20A 1.39(2) . ? C22A C23A 1.33(2) . ? C22A C26A 1.357(14) 3_656 ? C23A C24A 1.42(3) . ? C24A C25A 1.32(2) . ? C25A C22A 1.448(17) 3_656 ? 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 C9 107.3(3) . . ? F1 C1 C2 105.9(3) . . ? C9 C1 C2 110.8(3) . . ? F1 C1 C6 106.5(3) . . ? C9 C1 C6 103.7(3) . . ? C2 C1 C6 121.8(3) . . ? F2 C2 C1 106.6(3) . . ? F2 C2 C3 107.1(3) . . ? C1 C2 C3 116.1(3) . . ? F2 C2 C12 107.9(3) . . ? C1 C2 C12 115.4(3) . . ? C3 C2 C12 103.2(3) . . ? F3 C3 C14 106.7(3) . . ? F3 C3 C4 105.3(3) . . ? C14 C3 C4 112.0(3) . . ? F3 C3 C2 106.9(3) . . ? C14 C3 C2 103.4(3) . . ? C4 C3 C2 121.6(3) . . ? F4 C4 C3 107.5(3) . . ? F4 C4 C5 107.3(3) . . ? C3 C4 C5 116.5(3) . . ? F4 C4 C17 107.8(3) . . ? C3 C4 C17 114.5(3) . . ? C5 C4 C17 102.7(3) . . ? F5 C5 C19 107.6(3) . . ? F5 C5 C6 106.0(3) . . ? C19 C5 C6 111.3(3) . . ? F5 C5 C4 106.6(3) . . ? C19 C5 C4 103.6(3) . . ? C6 C5 C4 121.1(3) . . ? F6 C6 C5 107.5(3) . . ? F6 C6 C1 108.0(3) . . ? C5 C6 C1 116.0(3) . . ? F6 C6 C7 108.4(3) . . ? C5 C6 C7 113.3(3) . . ? C1 C6 C7 103.3(3) . . ? F7 C7 C8 110.7(3) . . ? F7 C7 C21 108.8(3) . . ? C8 C7 C21 106.7(3) . . ? F7 C7 C6 106.5(3) . . ? C8 C7 C6 101.1(3) . . ? C21 C7 C6 122.6(3) . . ? C24 C8 C9 120.2(3) . . ? C24 C8 C7 125.7(3) . . ? C9 C8 C7 113.3(3) . . ? C8 C9 C10 119.7(3) . . ? C8 C9 C1 113.7(3) . . ? C10 C9 C1 126.4(3) . . ? C26 C10 C9 120.0(3) . . ? C26 C10 C11 113.2(3) . . ? C9 C10 C11 126.4(3) . . ? F8 C11 C10 110.3(3) . . ? F8 C11 C12 109.2(3) . . ? C10 C11 C12 106.7(3) . . ? F8 C11 C28 107.2(3) . . ? C10 C11 C28 101.6(3) . . ? C12 C11 C28 121.3(3) . . ? F9 C12 C13 111.0(3) . . ? F9 C12 C11 108.9(3) . . ? C13 C12 C11 107.3(3) . . ? F9 C12 C2 106.8(3) . . ? C13 C12 C2 102.2(3) . . ? C11 C12 C2 120.4(3) . . ? C14 C13 C30 119.8(3) . . ? C14 C13 C12 113.2(3) . . ? C30 C13 C12 126.4(3) . . ? C13 C14 C15 119.9(3) . . ? C13 C14 C3 113.4(3) . . ? C15 C14 C3 126.6(3) . . ? C32 C15 C14 119.7(3) . . ? C32 C15 C16 113.9(3) . . ? C14 C15 C16 125.4(3) . . ? F10 C16 C15 111.0(3) . . ? F10 C16 C17 109.1(3) . . ? C15 C16 C17 107.9(3) . . ? F10 C16 C34 106.9(3) . . ? C15 C16 C34 101.9(3) . . ? C17 C16 C34 119.8(3) . . ? F11 C17 C18 110.6(3) . . ? F11 C17 C16 108.5(3) . . ? C18 C17 C16 107.7(3) . . ? F11 C17 C4 107.3(3) . . ? C18 C17 C4 101.4(3) . . ? C16 C17 C4 120.9(3) . . ? C19 C18 C36 119.1(3) . . ? C19 C18 C17 114.5(3) . . ? C36 C18 C17 126.1(3) . . ? C18 C19 C20 120.4(3) . . ? C18 C19 C5 112.4(3) . . ? C20 C19 C5 127.1(3) . . ? C38 C20 C19 120.0(3) . . ? C38 C20 C21 113.0(3) . . ? C19 C20 C21 126.2(4) . . ? F12 C21 C20 111.4(3) . . ? F12 C21 C7 108.5(3) . . ? C20 C21 C7 105.9(3) . . ? F12 C21 C22 107.1(3) . . ? C20 C21 C22 101.8(3) . . ? C7 C21 C22 121.9(3) . . ? F13 C22 C23 107.6(3) . . ? F13 C22 C39 108.4(3) . . ? C23 C22 C39 114.8(3) . . ? F13 C22 C21 107.9(3) . . ? C23 C22 C21 114.5(3) . . ? C39 C22 C21 103.2(3) . . ? F14 C23 C24 109.4(3) . . ? F14 C23 C42 108.2(3) . . ? C24 C23 C42 101.0(3) . . ? F14 C23 C22 106.8(3) . . ? C24 C23 C22 110.8(3) . . ? C42 C23 C22 120.3(3) . . ? C8 C24 C25 119.7(3) . . ? C8 C24 C23 127.6(3) . . ? C25 C24 C23 112.3(3) . . ? C26 C25 C24 120.3(3) . . ? C26 C25 C43 126.5(3) . . ? C24 C25 C43 112.9(3) . . ? C10 C26 C25 120.1(3) . . ? C10 C26 C27 114.3(3) . . ? C25 C26 C27 125.4(3) . . ? F15 C27 C26 109.7(3) . . ? F15 C27 C45 107.6(3) . . ? C26 C27 C45 108.7(3) . . ? F15 C27 C28 107.7(3) . . ? C26 C27 C28 102.8(3) . . ? C45 C27 C28 120.1(3) . . ? F16 C28 C29 107.1(3) . . ? F16 C28 C27 107.8(3) . . ? C29 C28 C27 115.6(3) . . ? F16 C28 C11 107.7(3) . . ? C29 C28 C11 114.8(3) . . ? C27 C28 C11 103.3(3) . . ? F17 C29 C30 109.0(3) . . ? F17 C29 C28 107.2(3) . . ? C30 C29 C28 111.9(3) . . ? F17 C29 C47 107.5(3) . . ? C30 C29 C47 101.1(3) . . ? C28 C29 C47 119.6(3) . . ? C31 C30 C13 119.8(3) . . ? C31 C30 C29 112.9(3) . . ? C13 C30 C29 126.5(3) . . ? C30 C31 C32 120.2(3) . . ? C30 C31 C48 111.8(3) . . ? C32 C31 C48 126.6(3) . . ? C15 C32 C31 120.5(3) . . ? C15 C32 C33 112.6(3) . . ? C31 C32 C33 123.6(3) . . ? F18 C33 C32 113.7(3) . . ? F18 C33 C50 108.5(3) . . ? C32 C33 C50 102.6(3) . . ? F18 C33 C34 109.9(3) . . ? C32 C33 C34 104.9(3) . . ? C50 C33 C34 117.3(3) . . ? F19 C34 C35 107.9(3) . . ? F19 C34 C33 107.8(3) . . ? C35 C34 C33 113.7(3) . . ? F19 C34 C16 107.4(3) . . ? C35 C34 C16 115.8(3) . . ? C33 C34 C16 103.8(3) . . ? F20 C35 C36 109.8(3) . . ? F20 C35 C34 107.4(3) . . ? C36 C35 C34 110.6(3) . . ? F20 C35 C52 107.6(3) . . ? C36 C35 C52 100.5(3) . . ? C34 C35 C52 120.6(3) . . ? C37 C36 C18 120.4(3) . . ? C37 C36 C35 112.6(3) . . ? C18 C36 C35 126.6(3) . . ? C38 C37 C36 120.7(3) . . ? C38 C37 C53 126.0(3) . . ? C36 C37 C53 113.0(3) . . ? C37 C38 C20 119.3(3) . . ? C37 C38 C39 126.0(4) . . ? C20 C38 C39 114.1(3) . . ? F21 C39 C38 109.9(3) . . ? F21 C39 C40 107.0(3) . . ? C38 C39 C40 109.0(3) . . ? F21 C39 C22 107.5(3) . . ? C38 C39 C22 103.1(3) . . ? C40 C39 C22 120.1(3) . . ? F22 C40 C41 107.8(3) . . ? F22 C40 C39 107.9(3) . . ? C41 C40 C39 111.5(3) . . ? F22 C40 C54 106.6(3) . . ? C41 C40 C54 102.5(3) . . ? C39 C40 C54 119.9(3) . . ? C56 C41 C42 124.5(3) . . ? C56 C41 C40 113.2(3) . . ? C42 C41 C40 121.9(3) . . ? F23 C42 C41 109.2(3) . . ? F23 C42 C23 110.1(3) . . ? C41 C42 C23 111.2(3) . . ? F23 C42 C43 110.7(3) . . ? C41 C42 C43 111.0(3) . . ? C23 C42 C43 104.6(3) . . ? F24 C43 C25 109.9(3) . . ? F24 C43 C44 106.9(3) . . ? C25 C43 C44 110.3(3) . . ? F24 C43 C42 107.5(3) . . ? C25 C43 C42 100.7(3) . . ? C44 C43 C42 121.1(3) . . ? F25 C44 C43 107.6(3) . . ? F25 C44 C57 108.1(3) . . ? C43 C44 C57 113.5(3) . . ? F25 C44 C45 107.5(3) . . ? C43 C44 C45 116.7(3) . . ? C57 C44 C45 103.0(3) . . ? F26 C45 C46 107.9(3) . . ? F26 C45 C27 107.6(3) . . ? C46 C45 C27 111.8(3) . . ? F26 C45 C44 107.1(3) . . ? C46 C45 C44 102.9(3) . . ? C27 C45 C44 119.0(3) . . ? C58 C46 C47 125.2(3) . . ? C58 C46 C45 113.3(3) . . ? C47 C46 C45 120.9(3) . . ? F27 C47 C46 108.3(3) . . ? F27 C47 C48 110.8(3) . . ? C46 C47 C48 111.1(3) . . ? F27 C47 C29 109.7(3) . . ? C46 C47 C29 111.9(3) . . ? C48 C47 C29 105.0(3) . . ? F28 C48 C31 111.1(3) . . ? F28 C48 C47 107.9(3) . . ? C31 C48 C47 102.0(3) . . ? F28 C48 C49 107.6(3) . . ? C31 C48 C49 108.7(3) . . ? C47 C48 C49 119.4(3) . . ? F29 C49 C50 107.7(3) . . ? F29 C49 C59 108.7(3) . . ? C50 C49 C59 102.3(3) . . ? F29 C49 C48 107.1(3) . . ? C50 C49 C48 113.7(3) . . ? C59 C49 C48 117.0(3) . . ? C51 C50 C33 125.9(3) . . ? C51 C50 C49 112.3(3) . . ? C33 C50 C49 121.6(3) . . ? C50 C51 C52 124.5(4) . . ? C50 C51 C60 113.2(3) . . ? C52 C51 C60 121.8(3) . . ? F30 C52 C51 108.9(3) . . ? F30 C52 C53 109.8(3) . . ? C51 C52 C53 110.6(3) . . ? F30 C52 C35 110.5(3) . . ? C51 C52 C35 111.6(3) . . ? C53 C52 C35 105.4(3) . . ? F31 C53 C37 108.9(3) . . ? F31 C53 C54 106.7(3) . . ? C37 C53 C54 111.3(3) . . ? F31 C53 C52 107.9(3) . . ? C37 C53 C52 100.2(3) . . ? C54 C53 C52 121.4(3) . . ? F32 C54 C53 106.6(3) . . ? F32 C54 C55 107.2(3) . . ? C53 C54 C55 116.0(3) . . ? F32 C54 C40 107.5(3) . . ? C53 C54 C40 115.3(3) . . ? C55 C54 C40 103.8(3) . . ? F33 C55 C56 106.0(3) . . ? F33 C55 C60 106.8(3) . . ? C56 C55 C60 114.7(3) . . ? F33 C55 C54 106.7(3) . . ? C56 C55 C54 103.8(3) . . ? C60 C55 C54 118.0(3) . . ? C41 C56 C57 126.6(3) . . ? C41 C56 C55 114.9(3) . . ? C57 C56 C55 118.5(3) . . ? F34 C57 C58 109.5(3) . . ? F34 C57 C56 108.1(3) . . ? C58 C57 C56 106.8(3) . . ? F34 C57 C44 109.1(3) . . ? C58 C57 C44 106.1(3) . . ? C56 C57 C44 117.1(3) . . ? C46 C58 C57 113.7(3) . . ? C46 C58 C59 127.0(3) . . ? C57 C58 C59 119.3(3) . . ? F35 C59 C58 106.7(3) . . ? F35 C59 C49 110.0(3) . . ? C58 C59 C49 112.5(3) . . ? F35 C59 C60 108.5(3) . . ? C58 C59 C60 113.7(3) . . ? C49 C59 C60 105.4(3) . . ? F36 C60 C51 107.3(3) . . ? F36 C60 C55 106.9(3) . . ? C51 C60 C55 115.1(3) . . ? F36 C60 C59 108.4(3) . . ? C51 C60 C59 102.5(3) . . ? C55 C60 C59 116.2(3) . . ? C2A C1A C6A 119.5(7) . . ? C2A C1A C7A 121.5(7) . . ? C6A C1A C7A 119.0(8) . . ? C1A C2A C3A 121.0(6) . . ? C4A C3A C2A 121.5(7) . . ? C3A C4A C5A 118.2(7) . . ? C4A C5A C6A 119.1(6) . . ? C1A C6A C5A 120.8(7) . . ? C9A C8A C13A 116.3(6) . . ? C9A C8A C14A 119.8(10) . . ? C13A C8A C14A 123.8(11) . . ? C10A C9A C8A 122.2(8) . . ? C11A C10A C9A 119.9(9) . . ? C10A C11A C12A 122.9(8) . . ? C11A C12A C13A 120.1(7) . . ? C12A C13A C8A 118.6(7) . . ? C20A C15A C16A 120.2(12) . . ? C20A C15A C21A 119.3(14) . . ? C16A C15A C21A 120.5(13) . . ? C17A C16A C15A 120.3(12) . . ? C18A C17A C16A 120.9(16) . . ? C17A C18A C19A 121(2) . . ? C20A C19A C18A 117.0(13) . . ? C15A C20A C19A 121.1(15) . . ? C23A C22A C26A 121.3(13) . 3_656 ? C26A C22A C25A 119.4(10) . 3_656 ? C22A C23A C24A 122.5(14) . . ? C25A C24A C23A 118.7(12) . . ? C24A C25A C22A 119.7(12) . 3_656 ? C22A C26A C24A 122.4(13) 3_656 . ? C22A C26A C22A 118.3(7) 3_656 . ? C24A C26A C22A 119.2(13) . . ? #===END