# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2005 data_global _journal_coden_Cambridge 182 _publ_requested_journal 'Chemical Communications' loop_ _publ_author_name 'Ivan E. Kareev' 'Igor V. Kuvychko' 'Sergey F. Lebedkin' 'Susie M. Miller' 'Oren P. Anderson' 'Steven H. Strauss' 'Olga V. Boltalina' _publ_contact_author_name 'Steven H. Strauss' _publ_contact_author_address ; Department of Chemistry Colorado State University Fort Collins CO 80523 UNITED STATES OF AMERICA ; _publ_contact_author_email steven.strauss@colostate.edu _publ_section_title ; Synthesis and Structures of Poly(perfluoroethyl)[60]fullerenes: 1,7,16,36,46,49-C60(C2F5)6 and 1,6,11,18,24,27,32,35-C60(C2F5)8 ; data_ss120m _database_code_depnum_ccdc_archive 'CCDC 284722' _audit_creation_method SHELXL-97 _chemical_name_systematic ; 1,6,11,18,24,27,32,35-octakis(pentafluoroethyl)[60-Ih]fullerene ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C76 F40' _chemical_formula_weight 1672.76 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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 18.9559(18) _cell_length_b 13.5701(13) _cell_length_c 21.425(2) _cell_angle_alpha 90.00 _cell_angle_beta 98.424(2) _cell_angle_gamma 90.00 _cell_volume 5451.7(9) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 5810 _cell_measurement_theta_min 2.17 _cell_measurement_theta_max 28.21 _exptl_crystal_description plates _exptl_crystal_colour dark _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas not_measured _exptl_crystal_density_diffrn 2.038 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3264 _exptl_absorpt_coefficient_mu 0.215 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9343 _exptl_absorpt_correction_T_max 0.9481 _exptl_absorpt_process_details 'SADABS, Sheldrick, 1997' _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_reflns_number 51080 _diffrn_reflns_av_R_equivalents 0.0404 _diffrn_reflns_av_sigmaI/netI 0.0386 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.78 _diffrn_reflns_theta_max 28.36 _reflns_number_total 13374 _reflns_number_gt 9764 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _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^)+(0.0882P)^2^+4.3479P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_number_reflns 13374 _refine_ls_number_parameters 1045 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0763 _refine_ls_R_factor_gt 0.0518 _refine_ls_wR_factor_ref 0.1551 _refine_ls_wR_factor_gt 0.1368 _refine_ls_goodness_of_fit_ref 1.020 _refine_ls_restrained_S_all 1.020 _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 F011 F 0.48663(8) 0.12941(12) -0.62943(7) 0.0315(4) Uani 1 1 d . . . F012 F 0.48003(8) 0.08487(12) -0.72730(7) 0.0312(4) Uani 1 1 d . . . F013 F 0.53294(10) -0.09660(15) -0.68944(11) 0.0515(5) Uani 1 1 d . . . F014 F 0.53581(9) -0.05345(17) -0.59246(9) 0.0522(5) Uani 1 1 d . . . F015 F 0.59789(8) 0.02595(15) -0.65150(9) 0.0437(4) Uani 1 1 d . . . F061 F 0.43819(10) -0.20838(15) -0.78772(8) 0.0457(5) Uani 1 1 d . . . F062 F 0.44274(10) -0.05137(14) -0.80703(8) 0.0442(5) Uani 1 1 d . . . F063 F 0.32952(12) -0.22524(17) -0.88612(9) 0.0590(6) Uani 1 1 d . . . F064 F 0.42620(9) -0.16308(14) -0.90904(7) 0.0389(4) Uani 1 1 d . . . F065 F 0.33438(11) -0.07156(17) -0.90349(8) 0.0543(6) Uani 1 1 d . . . F111 F 0.31534(8) 0.33719(11) -0.57133(8) 0.0318(4) Uani 1 1 d . . . F112 F 0.40560(8) 0.28732(12) -0.61454(7) 0.0319(4) Uani 1 1 d . . . F113 F 0.36956(9) 0.23381(12) -0.46345(7) 0.0340(4) Uani 1 1 d . . . F114 F 0.43396(9) 0.35087(12) -0.49334(8) 0.0379(4) Uani 1 1 d . . . F115 F 0.46279(8) 0.19932(12) -0.50616(8) 0.0327(4) Uani 1 1 d . . . F181 F 0.43546(8) -0.32733(12) -0.58829(7) 0.0347(4) Uani 1 1 d . . . F182 F 0.44502(9) -0.31509(12) -0.68809(8) 0.0360(4) Uani 1 1 d . . . F183 F 0.34345(11) -0.45571(13) -0.71583(9) 0.0512(5) Uani 1 1 d . . . F184 F 0.33185(10) -0.46761(13) -0.61809(10) 0.0471(5) Uani 1 1 d . . . F185 F 0.43276(9) -0.50054(12) -0.64803(9) 0.0384(4) Uani 1 1 d . . . F241 F 0.09250(8) 0.14820(12) -0.89922(7) 0.0315(4) Uani 1 1 d . . . F242 F 0.14765(9) 0.27161(11) -0.84907(7) 0.0314(4) Uani 1 1 d . . . F243 F 0.27291(10) 0.21066(16) -0.87858(8) 0.0474(5) Uani 1 1 d . . . F244 F 0.22464(11) 0.08259(13) -0.92565(8) 0.0461(5) Uani 1 1 d . . . F245 F 0.19156(10) 0.22608(13) -0.95939(7) 0.0394(4) Uani 1 1 d . . . F271 F 0.13903(8) 0.36051(10) -0.74732(6) 0.0245(3) Uani 1 1 d . . . F272 F 0.24032(8) 0.37929(11) -0.68613(8) 0.0289(3) Uani 1 1 d . . . F273 F 0.12801(9) 0.49395(11) -0.66337(8) 0.0331(4) Uani 1 1 d . . . F274 F 0.17211(9) 0.40178(12) -0.58504(7) 0.0338(4) Uani 1 1 d . . . F275 F 0.07096(8) 0.36452(11) -0.64038(7) 0.0285(3) Uani 1 1 d . . . F321 F 0.11309(7) 0.03502(11) -0.40831(6) 0.0256(3) Uani 1 1 d . . . F322 F 0.12596(8) -0.12423(11) -0.39757(6) 0.0266(3) Uani 1 1 d . . . F323 F 0.26008(8) 0.05373(11) -0.37704(7) 0.0292(3) Uani 1 1 d . . . F324 F 0.20341(9) -0.01214(12) -0.30722(6) 0.0316(4) Uani 1 1 d . . . F325 F 0.26636(8) -0.10333(11) -0.35981(7) 0.0289(3) Uani 1 1 d . . . F351 F 0.16074(8) -0.30437(11) -0.43564(6) 0.0271(3) Uani 1 1 d . . . F352 F 0.19769(8) -0.40899(11) -0.50102(7) 0.0260(3) Uani 1 1 d . . . F353 F 0.05704(8) -0.42468(12) -0.56080(7) 0.0317(4) Uani 1 1 d . . . F354 F 0.02497(8) -0.32616(12) -0.49109(8) 0.0344(4) Uani 1 1 d . . . F355 F 0.07669(9) -0.46345(12) -0.46236(7) 0.0326(4) Uani 1 1 d . . . C1 C 0.39748(12) 0.01384(17) -0.66615(10) 0.0177(4) Uani 1 1 d . . . C2 C 0.38446(11) -0.00002(17) -0.59758(10) 0.0175(4) Uani 1 1 d . . . C3 C 0.37627(11) -0.10184(17) -0.58646(10) 0.0176(4) Uani 1 1 d . . . C4 C 0.37155(11) -0.15434(17) -0.64698(10) 0.0177(4) Uani 1 1 d . . . C5 C 0.37823(12) -0.09034(18) -0.69430(10) 0.0180(4) Uani 1 1 d . . . C6 C 0.34337(12) -0.10868(17) -0.76255(11) 0.0187(5) Uani 1 1 d . . . C7 C 0.29463(12) -0.02095(18) -0.78509(10) 0.0188(5) Uani 1 1 d . . . C8 C 0.29896(12) 0.06806(17) -0.75678(10) 0.0176(4) Uani 1 1 d . . . C9 C 0.34308(12) 0.08710(17) -0.69626(11) 0.0186(4) Uani 1 1 d . . . C10 C 0.30829(12) 0.15390(17) -0.66466(11) 0.0179(4) Uani 1 1 d . . . C011 C 0.47420(13) 0.05173(19) -0.66909(11) 0.0230(5) Uani 1 1 d . . . C11 C 0.31976(12) 0.16617(17) -0.59362(10) 0.0172(4) Uani 1 1 d . . . C12 C 0.35087(12) 0.06823(17) -0.56433(10) 0.0174(4) Uani 1 1 d . . . C012 C 0.53606(14) -0.0203(2) -0.65018(14) 0.0325(6) Uani 1 1 d . . . C13 C 0.30831(12) 0.03457(17) -0.51914(10) 0.0168(4) Uani 1 1 d . . . C14 C 0.30287(11) -0.06567(17) -0.50609(10) 0.0166(4) Uani 1 1 d . . . C15 C 0.33837(12) -0.13476(17) -0.53978(10) 0.0170(4) Uani 1 1 d . . . C16 C 0.29191(12) -0.22111(17) -0.55107(10) 0.0174(4) Uani 1 1 d . . . C17 C 0.28790(12) -0.27352(17) -0.60517(10) 0.0174(4) Uani 1 1 d . . . C18 C 0.33843(12) -0.25645(17) -0.65469(10) 0.0173(4) Uani 1 1 d . . . C19 C 0.28509(12) -0.25756(17) -0.71588(10) 0.0175(4) Uani 1 1 d . . . C20 C 0.28693(12) -0.19028(17) -0.76311(10) 0.0183(4) Uani 1 1 d . . . C21 C 0.22053(12) -0.15935(17) -0.80017(10) 0.0187(5) Uani 1 1 d . . . C22 C 0.22472(12) -0.05661(17) -0.81486(10) 0.0181(4) Uani 1 1 d . . . C23 C 0.16485(12) 0.00169(17) -0.82024(10) 0.0182(4) Uani 1 1 d . . . C24 C 0.16802(12) 0.11244(17) -0.80376(10) 0.0185(4) Uani 1 1 d . . . C25 C 0.23662(12) 0.13311(17) -0.76042(11) 0.0186(5) Uani 1 1 d . . . C26 C 0.24163(12) 0.18284(17) -0.70495(11) 0.0180(4) Uani 1 1 d . . . C27 C 0.17905(12) 0.22780(17) -0.67887(11) 0.0180(4) Uani 1 1 d . . . C28 C 0.18381(12) 0.19470(16) -0.60955(10) 0.0174(4) Uani 1 1 d . . . C29 C 0.24600(12) 0.16618(17) -0.57221(10) 0.0172(4) Uani 1 1 d . . . C30 C 0.24362(12) 0.09460(16) -0.52389(10) 0.0163(4) Uani 1 1 d . . . C31 C 0.17983(12) 0.05637(17) -0.51107(10) 0.0174(4) Uani 1 1 d . . . C32 C 0.17182(12) -0.04699(17) -0.48320(10) 0.0173(4) Uani 1 1 d . . . C33 C 0.23454(12) -0.10989(17) -0.49529(10) 0.0166(4) Uani 1 1 d . . . C34 C 0.22850(12) -0.20091(17) -0.52190(10) 0.0167(4) Uani 1 1 d . . . C35 C 0.15814(12) -0.25420(17) -0.54209(10) 0.0168(4) Uani 1 1 d . . . C36 C 0.15684(12) -0.29284(16) -0.60992(10) 0.0172(4) Uani 1 1 d . . . C37 C 0.21806(12) -0.30649(16) -0.63661(10) 0.0170(4) Uani 1 1 d . . . C38 C 0.21730(12) -0.29565(16) -0.70317(10) 0.0174(4) Uani 1 1 d . . . C39 C 0.15361(12) -0.27122(17) -0.74167(10) 0.0178(4) Uani 1 1 d . . . C40 C 0.15552(13) -0.20036(17) -0.79168(10) 0.0183(5) Uani 1 1 d . . . C41 C 0.09313(12) -0.13940(17) -0.79511(10) 0.0184(5) Uani 1 1 d . . . C42 C 0.09873(12) -0.03863(17) -0.80790(10) 0.0177(4) Uani 1 1 d . . . C43 C 0.06284(12) 0.03362(18) -0.77387(11) 0.0194(5) Uani 1 1 d . . . C44 C 0.10569(12) 0.12112(17) -0.76499(10) 0.0180(4) Uani 1 1 d . . . C45 C 0.11080(12) 0.17224(17) -0.70938(11) 0.0189(5) Uani 1 1 d . . . C46 C 0.07349(12) 0.13667(17) -0.66004(11) 0.0177(4) Uani 1 1 d . . . C47 C 0.11813(12) 0.15094(17) -0.59980(11) 0.0183(4) Uani 1 1 d . . . C48 C 0.11608(12) 0.08314(17) -0.55103(10) 0.0179(4) Uani 1 1 d . . . C49 C 0.06976(12) -0.00228(18) -0.56050(10) 0.0181(4) Uani 1 1 d . . . C50 C 0.10433(12) -0.08413(18) -0.52642(10) 0.0176(4) Uani 1 1 d . . . C51 C 0.09828(12) -0.17694(17) -0.55234(10) 0.0170(4) Uani 1 1 d . . . C52 C 0.05731(12) -0.19047(17) -0.61358(10) 0.0179(4) Uani 1 1 d . . . C53 C 0.09311(12) -0.26198(17) -0.64830(10) 0.0176(4) Uani 1 1 d . . . C54 C 0.09009(12) -0.25337(17) -0.71398(10) 0.0180(4) Uani 1 1 d . . . C55 C 0.05264(12) -0.17150(17) -0.74672(10) 0.0184(4) Uani 1 1 d . . . C56 C 0.01856(12) -0.10254(18) -0.71354(11) 0.0187(5) Uani 1 1 d . . . C57 C 0.02331(11) 0.00183(17) -0.72764(10) 0.0180(4) Uani 1 1 d . . . C58 C 0.02875(12) 0.05527(18) -0.66912(10) 0.0182(4) Uani 1 1 d . . . C59 C 0.02717(12) -0.01590(18) -0.61873(11) 0.0185(5) Uani 1 1 d . . . C60 C 0.02073(12) -0.11268(18) -0.64589(11) 0.0187(5) Uani 1 1 d . . . C061 C 0.39917(13) -0.1293(2) -0.80785(11) 0.0242(5) Uani 1 1 d . . . C062 C 0.37149(16) -0.1482(2) -0.87812(13) 0.0335(6) Uani 1 1 d . . . C111 C 0.36218(13) 0.26234(18) -0.57277(11) 0.0224(5) Uani 1 1 d . . . C112 C 0.40819(14) 0.2613(2) -0.50763(12) 0.0264(5) Uani 1 1 d . . . C181 C 0.39874(13) -0.33430(19) -0.64775(11) 0.0225(5) Uani 1 1 d . . . C182 C 0.37589(15) -0.4417(2) -0.65747(13) 0.0289(6) Uani 1 1 d . . . C241 C 0.15487(13) 0.17648(18) -0.86412(11) 0.0231(5) Uani 1 1 d . . . C242 C 0.21216(16) 0.1731(2) -0.90781(12) 0.0297(6) Uani 1 1 d . . . C271 C 0.17406(13) 0.34101(18) -0.68889(11) 0.0214(5) Uani 1 1 d . . . C272 C 0.13575(14) 0.40113(18) -0.64308(12) 0.0249(5) Uani 1 1 d . . . C321 C 0.15817(13) -0.04100(18) -0.41382(11) 0.0201(5) Uani 1 1 d . . . C322 C 0.22381(13) -0.02518(19) -0.36342(11) 0.0224(5) Uani 1 1 d . . . C351 C 0.14856(13) -0.33797(18) -0.49559(10) 0.0196(5) Uani 1 1 d . . . C352 C 0.07526(14) -0.38912(19) -0.50261(11) 0.0239(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 F011 0.0266(8) 0.0346(9) 0.0336(8) -0.0045(7) 0.0056(6) -0.0116(6) F012 0.0263(7) 0.0449(10) 0.0239(7) 0.0091(7) 0.0086(6) -0.0073(7) F013 0.0313(9) 0.0465(11) 0.0768(14) -0.0063(10) 0.0086(9) 0.0093(8) F014 0.0280(9) 0.0789(15) 0.0496(11) 0.0361(10) 0.0047(8) 0.0088(9) F015 0.0180(8) 0.0591(12) 0.0545(11) 0.0118(9) 0.0069(7) -0.0041(7) F061 0.0490(11) 0.0607(12) 0.0316(9) 0.0122(8) 0.0199(8) 0.0302(9) F062 0.0428(10) 0.0547(11) 0.0409(10) -0.0158(8) 0.0255(8) -0.0216(9) F063 0.0675(13) 0.0786(15) 0.0372(10) -0.0281(10) 0.0281(9) -0.0358(12) F064 0.0400(9) 0.0558(11) 0.0258(8) -0.0028(8) 0.0208(7) 0.0035(8) F065 0.0586(12) 0.0822(15) 0.0241(9) 0.0110(9) 0.0131(8) 0.0293(11) F111 0.0311(8) 0.0180(7) 0.0420(9) -0.0004(6) -0.0084(7) -0.0005(6) F112 0.0362(8) 0.0342(9) 0.0255(8) 0.0026(6) 0.0049(6) -0.0171(7) F113 0.0415(9) 0.0390(9) 0.0213(7) -0.0036(7) 0.0041(7) -0.0063(7) F114 0.0423(9) 0.0266(8) 0.0392(9) -0.0047(7) -0.0123(7) -0.0103(7) F115 0.0271(8) 0.0341(9) 0.0336(8) 0.0010(7) -0.0063(6) 0.0005(6) F181 0.0332(8) 0.0356(9) 0.0312(8) -0.0037(7) -0.0090(7) 0.0099(7) F182 0.0349(9) 0.0332(9) 0.0456(10) 0.0079(7) 0.0253(7) 0.0089(7) F183 0.0657(13) 0.0323(10) 0.0489(11) -0.0138(8) -0.0144(9) 0.0077(9) F184 0.0483(10) 0.0264(9) 0.0736(13) 0.0077(9) 0.0325(10) 0.0015(8) F185 0.0362(9) 0.0265(8) 0.0537(11) 0.0004(7) 0.0113(8) 0.0104(7) F241 0.0352(8) 0.0355(9) 0.0205(7) 0.0070(6) -0.0072(6) -0.0031(7) F242 0.0531(10) 0.0188(7) 0.0221(7) 0.0029(6) 0.0046(7) 0.0048(7) F243 0.0426(10) 0.0702(14) 0.0307(9) 0.0091(9) 0.0098(8) -0.0163(9) F244 0.0809(14) 0.0286(9) 0.0360(9) 0.0080(7) 0.0325(9) 0.0100(9) F245 0.0644(12) 0.0348(9) 0.0202(8) 0.0136(7) 0.0100(7) 0.0024(8) F271 0.0318(8) 0.0216(7) 0.0184(7) 0.0042(5) -0.0014(6) 0.0027(6) F272 0.0242(7) 0.0209(7) 0.0400(9) 0.0028(6) -0.0010(6) -0.0039(6) F273 0.0474(10) 0.0157(7) 0.0349(9) 0.0001(6) 0.0017(7) 0.0058(7) F274 0.0454(9) 0.0301(9) 0.0223(8) -0.0072(6) -0.0076(7) 0.0052(7) F275 0.0303(8) 0.0263(8) 0.0292(8) -0.0042(6) 0.0049(6) 0.0023(6) F321 0.0254(7) 0.0321(8) 0.0206(7) -0.0044(6) 0.0078(6) 0.0054(6) F322 0.0350(8) 0.0284(8) 0.0182(7) -0.0001(6) 0.0096(6) -0.0093(6) F323 0.0304(8) 0.0310(8) 0.0250(7) -0.0018(6) 0.0001(6) -0.0079(6) F324 0.0400(9) 0.0437(9) 0.0117(6) -0.0075(6) 0.0055(6) 0.0002(7) F325 0.0318(8) 0.0327(8) 0.0210(7) -0.0010(6) 0.0001(6) 0.0079(6) F351 0.0394(8) 0.0299(8) 0.0119(6) 0.0008(6) 0.0036(6) -0.0094(6) F352 0.0295(8) 0.0231(7) 0.0259(7) 0.0074(6) 0.0054(6) 0.0018(6) F353 0.0381(9) 0.0364(9) 0.0199(7) -0.0003(6) 0.0021(6) -0.0173(7) F354 0.0281(8) 0.0375(9) 0.0407(9) 0.0047(7) 0.0153(7) -0.0022(7) F355 0.0386(9) 0.0327(9) 0.0266(8) 0.0121(7) 0.0047(7) -0.0121(7) C1 0.0174(10) 0.0202(11) 0.0159(10) 0.0035(9) 0.0039(8) -0.0028(9) C2 0.0149(10) 0.0215(11) 0.0156(10) 0.0032(9) 0.0004(8) -0.0023(8) C3 0.0147(10) 0.0214(12) 0.0165(10) 0.0024(9) 0.0016(8) 0.0023(8) C4 0.0142(10) 0.0224(12) 0.0172(10) 0.0014(9) 0.0044(8) 0.0024(8) C5 0.0150(10) 0.0235(12) 0.0161(10) 0.0016(9) 0.0049(8) 0.0021(9) C6 0.0213(11) 0.0207(12) 0.0154(10) 0.0015(9) 0.0074(8) 0.0001(9) C7 0.0213(11) 0.0233(12) 0.0129(10) 0.0047(9) 0.0056(8) -0.0002(9) C8 0.0196(11) 0.0206(11) 0.0136(10) 0.0050(8) 0.0053(8) -0.0023(9) C9 0.0203(11) 0.0187(11) 0.0170(10) 0.0036(9) 0.0038(8) -0.0042(9) C10 0.0187(10) 0.0171(11) 0.0177(11) 0.0033(9) 0.0022(8) -0.0036(8) C011 0.0209(11) 0.0274(13) 0.0214(11) 0.0046(10) 0.0055(9) -0.0049(10) C11 0.0193(11) 0.0162(11) 0.0154(10) 0.0003(8) 0.0003(8) -0.0026(8) C12 0.0181(10) 0.0176(11) 0.0152(10) 0.0017(8) -0.0022(8) -0.0028(8) C012 0.0213(12) 0.0411(16) 0.0360(15) 0.0081(13) 0.0071(11) -0.0011(11) C13 0.0181(10) 0.0190(11) 0.0125(10) -0.0005(8) -0.0003(8) -0.0034(8) C14 0.0166(10) 0.0212(11) 0.0112(9) 0.0005(8) -0.0006(8) -0.0014(8) C15 0.0165(10) 0.0197(11) 0.0142(10) 0.0021(8) -0.0002(8) 0.0011(8) C16 0.0202(11) 0.0182(11) 0.0136(10) 0.0034(8) 0.0018(8) 0.0006(9) C17 0.0210(11) 0.0157(11) 0.0161(10) 0.0029(8) 0.0049(8) 0.0016(8) C18 0.0206(11) 0.0177(11) 0.0144(10) 0.0010(8) 0.0050(8) 0.0015(9) C19 0.0209(11) 0.0177(11) 0.0147(10) -0.0032(8) 0.0049(8) 0.0023(9) C20 0.0218(11) 0.0192(11) 0.0147(10) -0.0028(8) 0.0056(8) 0.0000(9) C21 0.0247(11) 0.0215(12) 0.0107(10) -0.0014(8) 0.0053(8) 0.0005(9) C22 0.0256(11) 0.0201(11) 0.0094(9) 0.0005(8) 0.0049(8) -0.0020(9) C23 0.0247(11) 0.0199(11) 0.0099(9) 0.0023(8) 0.0018(8) -0.0019(9) C24 0.0220(11) 0.0193(11) 0.0142(10) 0.0025(9) 0.0027(9) -0.0010(9) C25 0.0216(11) 0.0174(11) 0.0171(11) 0.0052(9) 0.0035(9) -0.0031(9) C26 0.0209(11) 0.0149(11) 0.0178(10) 0.0035(8) 0.0016(8) -0.0025(8) C27 0.0198(11) 0.0166(11) 0.0167(10) 0.0010(8) -0.0004(8) -0.0016(8) C28 0.0217(11) 0.0156(11) 0.0148(10) -0.0020(8) 0.0024(8) -0.0010(8) C29 0.0210(11) 0.0160(11) 0.0141(10) -0.0036(8) 0.0015(8) -0.0010(8) C30 0.0202(10) 0.0169(11) 0.0113(9) -0.0034(8) 0.0005(8) -0.0020(8) C31 0.0234(11) 0.0184(11) 0.0109(9) -0.0031(8) 0.0039(8) 0.0003(9) C32 0.0194(11) 0.0200(11) 0.0129(10) -0.0020(8) 0.0035(8) -0.0022(9) C33 0.0201(11) 0.0197(11) 0.0100(9) 0.0031(8) 0.0021(8) -0.0002(9) C34 0.0194(10) 0.0194(11) 0.0110(9) 0.0037(8) 0.0013(8) -0.0003(9) C35 0.0195(10) 0.0185(11) 0.0129(10) -0.0002(8) 0.0040(8) -0.0020(8) C36 0.0251(11) 0.0136(10) 0.0133(10) -0.0007(8) 0.0038(8) -0.0042(9) C37 0.0237(11) 0.0133(10) 0.0142(10) 0.0003(8) 0.0033(8) -0.0010(8) C38 0.0247(11) 0.0129(10) 0.0156(10) -0.0017(8) 0.0059(9) -0.0006(8) C39 0.0236(11) 0.0154(11) 0.0145(10) -0.0034(8) 0.0030(8) -0.0028(9) C40 0.0256(11) 0.0181(11) 0.0109(10) -0.0031(8) 0.0017(8) -0.0014(9) C41 0.0221(11) 0.0208(12) 0.0118(10) -0.0027(8) 0.0008(8) -0.0032(9) C42 0.0204(11) 0.0210(11) 0.0105(9) 0.0013(8) -0.0017(8) -0.0013(9) C43 0.0203(11) 0.0209(12) 0.0156(10) 0.0016(9) -0.0021(8) 0.0013(9) C44 0.0190(10) 0.0193(11) 0.0151(10) 0.0034(8) 0.0003(8) 0.0010(9) C45 0.0203(11) 0.0165(11) 0.0182(11) 0.0011(9) -0.0025(9) 0.0012(9) C46 0.0179(10) 0.0180(11) 0.0165(10) -0.0017(8) 0.0002(8) 0.0038(8) C47 0.0193(11) 0.0176(11) 0.0182(11) -0.0041(9) 0.0039(8) 0.0015(9) C48 0.0198(11) 0.0187(11) 0.0159(10) -0.0042(8) 0.0045(8) 0.0023(9) C49 0.0167(10) 0.0225(12) 0.0164(10) -0.0034(9) 0.0069(8) 0.0004(9) C50 0.0179(10) 0.0240(12) 0.0122(10) -0.0007(8) 0.0066(8) -0.0022(9) C51 0.0175(10) 0.0213(11) 0.0134(10) 0.0015(8) 0.0059(8) -0.0031(9) C52 0.0184(10) 0.0204(11) 0.0153(10) -0.0005(9) 0.0037(8) -0.0056(9) C53 0.0201(11) 0.0168(11) 0.0162(10) -0.0014(8) 0.0037(8) -0.0059(8) C54 0.0204(11) 0.0180(11) 0.0151(10) -0.0030(8) 0.0016(8) -0.0050(9) C55 0.0198(11) 0.0202(11) 0.0143(10) -0.0020(9) -0.0008(8) -0.0049(9) C56 0.0149(10) 0.0232(12) 0.0174(11) -0.0012(9) 0.0001(8) -0.0025(9) C57 0.0154(10) 0.0210(12) 0.0163(10) 0.0000(9) -0.0017(8) -0.0007(8) C58 0.0147(10) 0.0227(12) 0.0170(10) -0.0008(9) 0.0018(8) 0.0032(9) C59 0.0141(10) 0.0249(12) 0.0171(10) -0.0023(9) 0.0048(8) 0.0002(9) C60 0.0134(10) 0.0244(12) 0.0186(11) -0.0023(9) 0.0029(8) -0.0037(9) C061 0.0237(12) 0.0303(14) 0.0201(11) 0.0012(10) 0.0088(9) 0.0023(10) C062 0.0353(15) 0.0454(17) 0.0229(13) -0.0033(12) 0.0144(11) -0.0019(13) C111 0.0235(12) 0.0205(12) 0.0220(11) 0.0015(9) -0.0004(9) -0.0048(9) C112 0.0279(13) 0.0255(13) 0.0242(12) -0.0019(10) -0.0015(10) -0.0055(10) C181 0.0232(12) 0.0257(13) 0.0194(11) 0.0022(9) 0.0056(9) 0.0041(10) C182 0.0330(14) 0.0226(13) 0.0317(14) 0.0008(11) 0.0074(11) 0.0030(11) C241 0.0305(13) 0.0206(12) 0.0167(11) 0.0034(9) -0.0016(9) 0.0005(10) C242 0.0450(16) 0.0256(13) 0.0189(12) 0.0067(10) 0.0062(11) -0.0025(12) C271 0.0226(11) 0.0197(12) 0.0199(11) 0.0017(9) -0.0037(9) -0.0004(9) C272 0.0323(13) 0.0186(12) 0.0211(12) -0.0027(9) -0.0050(10) 0.0020(10) C321 0.0242(12) 0.0214(12) 0.0161(10) -0.0009(9) 0.0070(9) -0.0011(9) C322 0.0269(12) 0.0253(13) 0.0157(11) -0.0018(9) 0.0052(9) 0.0011(10) C351 0.0245(11) 0.0209(12) 0.0139(10) -0.0010(9) 0.0048(9) -0.0035(9) C352 0.0280(12) 0.0262(13) 0.0182(11) 0.0045(9) 0.0061(9) -0.0051(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 F011 C011 1.353(3) . ? F012 C011 1.345(3) . ? F013 C012 1.330(4) . ? F014 C012 1.317(3) . ? F015 C012 1.333(3) . ? F061 C061 1.339(3) . ? F062 C061 1.340(3) . ? F063 C062 1.309(4) . ? F064 C062 1.325(3) . ? F065 C062 1.327(4) . ? F111 C111 1.352(3) . ? F112 C111 1.345(3) . ? F113 C112 1.332(3) . ? F114 C112 1.328(3) . ? F115 C112 1.331(3) . ? F181 C181 1.363(3) . ? F182 C181 1.344(3) . ? F183 C182 1.324(3) . ? F184 C182 1.318(3) . ? F185 C182 1.333(3) . ? F241 C241 1.360(3) . ? F242 C241 1.342(3) . ? F243 C242 1.329(3) . ? F244 C242 1.319(3) . ? F245 C242 1.328(3) . ? F271 C271 1.354(3) . ? F272 C271 1.352(3) . ? F273 C272 1.334(3) . ? F274 C272 1.331(3) . ? F275 C272 1.334(3) . ? F321 C321 1.356(3) . ? F322 C321 1.353(3) . ? F323 C322 1.328(3) . ? F324 C322 1.329(3) . ? F325 C322 1.328(3) . ? F351 C351 1.351(3) . ? F352 C351 1.357(3) . ? F353 C352 1.334(3) . ? F354 C352 1.330(3) . ? F355 C352 1.325(3) . ? C1 C9 1.508(3) . ? C1 C2 1.536(3) . ? C1 C011 1.553(3) . ? C1 C5 1.559(3) . ? C2 C12 1.380(3) . ? C2 C3 1.415(3) . ? C3 C15 1.388(3) . ? C3 C4 1.471(3) . ? C4 C5 1.355(3) . ? C4 C18 1.520(3) . ? C5 C6 1.534(3) . ? C6 C20 1.539(3) . ? C6 C7 1.541(3) . ? C6 C061 1.562(3) . ? C7 C8 1.349(3) . ? C7 C22 1.466(3) . ? C8 C9 1.459(3) . ? C8 C25 1.468(3) . ? C9 C10 1.358(3) . ? C10 C26 1.475(3) . ? C10 C11 1.515(3) . ? C011 C012 1.535(4) . ? C11 C29 1.534(3) . ? C11 C12 1.549(3) . ? C11 C111 1.563(3) . ? C12 C13 1.423(3) . ? C13 C14 1.395(3) . ? C13 C30 1.463(3) . ? C14 C15 1.412(3) . ? C14 C33 1.476(3) . ? C15 C16 1.465(3) . ? C16 C17 1.352(3) . ? C16 C34 1.460(3) . ? C17 C37 1.465(3) . ? C17 C18 1.547(3) . ? C18 C19 1.534(3) . ? C18 C181 1.548(3) . ? C19 C20 1.367(3) . ? C19 C38 1.448(3) . ? C20 C21 1.448(3) . ? C21 C40 1.388(3) . ? C21 C22 1.434(3) . ? C22 C23 1.374(3) . ? C23 C42 1.427(3) . ? C23 C24 1.543(3) . ? C24 C25 1.509(3) . ? C24 C44 1.545(3) . ? C24 C241 1.547(3) . ? C25 C26 1.358(3) . ? C26 C27 1.512(3) . ? C27 C28 1.542(3) . ? C27 C271 1.552(3) . ? C27 C45 1.556(3) . ? C28 C29 1.379(3) . ? C28 C47 1.422(3) . ? C29 C30 1.425(3) . ? C30 C31 1.380(3) . ? C31 C48 1.422(3) . ? C31 C32 1.541(3) . ? C32 C33 1.516(3) . ? C32 C321 1.548(3) . ? C32 C50 1.550(3) . ? C33 C34 1.358(3) . ? C34 C35 1.523(3) . ? C35 C51 1.537(3) . ? C35 C351 1.540(3) . ? C35 C36 1.542(3) . ? C36 C37 1.379(3) . ? C36 C53 1.421(3) . ? C37 C38 1.432(3) . ? C38 C39 1.398(3) . ? C39 C54 1.439(3) . ? C39 C40 1.444(3) . ? C40 C41 1.436(3) . ? C41 C42 1.402(3) . ? C41 C55 1.445(3) . ? C42 C43 1.450(3) . ? C43 C57 1.395(3) . ? C43 C44 1.435(3) . ? C44 C45 1.370(3) . ? C45 C46 1.439(3) . ? C46 C58 1.389(3) . ? C46 C47 1.449(3) . ? C47 C48 1.397(3) . ? C48 C49 1.450(3) . ? C49 C59 1.395(3) . ? C49 C50 1.434(3) . ? C50 C51 1.374(3) . ? C51 C52 1.435(3) . ? C52 C60 1.391(3) . ? C52 C53 1.450(3) . ? C53 C54 1.405(3) . ? C54 C55 1.444(3) . ? C55 C56 1.390(3) . ? C56 C60 1.450(3) . ? C56 C57 1.454(3) . ? C57 C58 1.439(3) . ? C58 C59 1.452(3) . ? C59 C60 1.434(3) . ? C061 C062 1.541(4) . ? C111 C112 1.534(3) . ? C181 C182 1.526(4) . ? C241 C242 1.535(4) . ? C271 C272 1.538(4) . ? C321 C322 1.539(3) . ? C351 C352 1.541(3) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C9 C1 C2 107.12(18) . . ? C9 C1 C011 110.50(19) . . ? C2 C1 C011 111.22(18) . . ? C9 C1 C5 109.01(18) . . ? C2 C1 C5 101.40(17) . . ? C011 C1 C5 116.88(19) . . ? C12 C2 C3 119.9(2) . . ? C12 C2 C1 124.2(2) . . ? C3 C2 C1 108.5(2) . . ? C15 C3 C2 121.1(2) . . ? C15 C3 C4 120.6(2) . . ? C2 C3 C4 108.59(19) . . ? C5 C4 C3 110.4(2) . . ? C5 C4 C18 125.8(2) . . ? C3 C4 C18 120.54(19) . . ? C4 C5 C6 122.3(2) . . ? C4 C5 C1 109.51(19) . . ? C6 C5 C1 124.02(19) . . ? C5 C6 C20 109.04(18) . . ? C5 C6 C7 109.17(19) . . ? C20 C6 C7 99.75(18) . . ? C5 C6 C061 112.64(19) . . ? C20 C6 C061 113.55(19) . . ? C7 C6 C061 111.91(19) . . ? C8 C7 C22 118.9(2) . . ? C8 C7 C6 123.8(2) . . ? C22 C7 C6 110.1(2) . . ? C7 C8 C9 123.2(2) . . ? C7 C8 C25 121.3(2) . . ? C9 C8 C25 107.0(2) . . ? C10 C9 C8 107.7(2) . . ? C10 C9 C1 125.3(2) . . ? C8 C9 C1 122.0(2) . . ? C9 C10 C26 108.8(2) . . ? C9 C10 C11 124.4(2) . . ? C26 C10 C11 122.9(2) . . ? F012 C011 F011 106.9(2) . . ? F012 C011 C012 107.1(2) . . ? F011 C011 C012 105.9(2) . . ? F012 C011 C1 110.67(19) . . ? F011 C011 C1 108.09(19) . . ? C012 C011 C1 117.6(2) . . ? C10 C11 C29 107.30(18) . . ? C10 C11 C12 107.63(18) . . ? C29 C11 C12 100.86(18) . . ? C10 C11 C111 111.78(19) . . ? C29 C11 C111 111.57(19) . . ? C12 C11 C111 116.82(18) . . ? C2 C12 C13 119.1(2) . . ? C2 C12 C11 122.9(2) . . ? C13 C12 C11 109.33(19) . . ? F014 C012 F013 108.8(3) . . ? F014 C012 F015 107.8(2) . . ? F013 C012 F015 108.1(2) . . ? F014 C012 C011 111.0(2) . . ? F013 C012 C011 111.6(2) . . ? F015 C012 C011 109.6(2) . . ? C14 C13 C12 121.0(2) . . ? C14 C13 C30 118.1(2) . . ? C12 C13 C30 109.07(19) . . ? C13 C14 C15 119.3(2) . . ? C13 C14 C33 121.3(2) . . ? C15 C14 C33 107.75(19) . . ? C3 C15 C14 119.4(2) . . ? C3 C15 C16 120.0(2) . . ? C14 C15 C16 107.19(19) . . ? C17 C16 C34 121.3(2) . . ? C17 C16 C15 121.3(2) . . ? C34 C16 C15 106.98(19) . . ? C16 C17 C37 119.2(2) . . ? C16 C17 C18 123.1(2) . . ? C37 C17 C18 109.82(18) . . ? C4 C18 C19 108.17(18) . . ? C4 C18 C17 110.44(18) . . ? C19 C18 C17 100.82(18) . . ? C4 C18 C181 108.93(18) . . ? C19 C18 C181 117.41(19) . . ? C17 C18 C181 110.78(18) . . ? C20 C19 C38 119.8(2) . . ? C20 C19 C18 122.7(2) . . ? C38 C19 C18 109.57(19) . . ? C19 C20 C21 119.0(2) . . ? C19 C20 C6 124.6(2) . . ? C21 C20 C6 110.1(2) . . ? C40 C21 C22 119.8(2) . . ? C40 C21 C20 121.9(2) . . ? C22 C21 C20 109.3(2) . . ? C23 C22 C21 120.4(2) . . ? C23 C22 C7 122.0(2) . . ? C21 C22 C7 107.5(2) . . ? C22 C23 C42 120.0(2) . . ? C22 C23 C24 122.5(2) . . ? C42 C23 C24 109.7(2) . . ? C25 C24 C23 108.84(19) . . ? C25 C24 C44 108.23(18) . . ? C23 C24 C44 100.95(18) . . ? C25 C24 C241 115.38(19) . . ? C23 C24 C241 111.08(18) . . ? C44 C24 C241 111.35(19) . . ? C26 C25 C8 107.5(2) . . ? C26 C25 C24 125.1(2) . . ? C8 C25 C24 122.4(2) . . ? C25 C26 C10 108.9(2) . . ? C25 C26 C27 124.5(2) . . ? C10 C26 C27 122.8(2) . . ? C26 C27 C28 107.47(18) . . ? C26 C27 C271 112.56(19) . . ? C28 C27 C271 114.54(19) . . ? C26 C27 C45 107.36(18) . . ? C28 C27 C45 101.02(18) . . ? C271 C27 C45 113.04(18) . . ? C29 C28 C47 119.3(2) . . ? C29 C28 C27 124.4(2) . . ? C47 C28 C27 109.53(19) . . ? C28 C29 C30 119.8(2) . . ? C28 C29 C11 124.4(2) . . ? C30 C29 C11 110.14(19) . . ? C31 C30 C29 121.5(2) . . ? C31 C30 C13 121.8(2) . . ? C29 C30 C13 108.34(19) . . ? C30 C31 C48 118.4(2) . . ? C30 C31 C32 123.9(2) . . ? C48 C31 C32 110.04(19) . . ? C33 C32 C31 108.79(18) . . ? C33 C32 C321 116.05(18) . . ? C31 C32 C321 111.36(18) . . ? C33 C32 C50 108.31(18) . . ? C31 C32 C50 100.61(18) . . ? C321 C32 C50 110.57(18) . . ? C34 C33 C14 109.0(2) . . ? C34 C33 C32 124.3(2) . . ? C14 C33 C32 121.7(2) . . ? C33 C34 C16 109.1(2) . . ? C33 C34 C35 124.6(2) . . ? C16 C34 C35 122.08(19) . . ? C34 C35 C51 108.31(18) . . ? C34 C35 C351 110.37(18) . . ? C51 C35 C351 116.20(18) . . ? C34 C35 C36 108.76(18) . . ? C51 C35 C36 100.82(17) . . ? C351 C35 C36 111.82(18) . . ? C37 C36 C53 119.7(2) . . ? C37 C36 C35 122.6(2) . . ? C53 C36 C35 109.88(19) . . ? C36 C37 C38 120.9(2) . . ? C36 C37 C17 121.8(2) . . ? C38 C37 C17 107.65(19) . . ? C39 C38 C37 119.6(2) . . ? C39 C38 C19 121.2(2) . . ? C37 C38 C19 110.1(2) . . ? C38 C39 C54 119.9(2) . . ? C38 C39 C40 118.8(2) . . ? C54 C39 C40 107.9(2) . . ? C21 C40 C41 120.2(2) . . ? C21 C40 C39 118.9(2) . . ? C41 C40 C39 108.1(2) . . ? C42 C41 C40 119.1(2) . . ? C42 C41 C55 119.9(2) . . ? C40 C41 C55 108.0(2) . . ? C41 C42 C23 120.3(2) . . ? C41 C42 C43 120.5(2) . . ? C23 C42 C43 108.9(2) . . ? C57 C43 C44 120.9(2) . . ? C57 C43 C42 119.2(2) . . ? C44 C43 C42 109.2(2) . . ? C45 C44 C43 120.0(2) . . ? C45 C44 C24 123.0(2) . . ? C43 C44 C24 109.15(19) . . ? C44 C45 C46 119.3(2) . . ? C44 C45 C27 124.0(2) . . ? C46 C45 C27 108.79(18) . . ? C58 C46 C45 121.3(2) . . ? C58 C46 C47 119.7(2) . . ? C45 C46 C47 108.9(2) . . ? C48 C47 C28 120.4(2) . . ? C48 C47 C46 120.1(2) . . ? C28 C47 C46 109.5(2) . . ? C47 C48 C31 120.3(2) . . ? C47 C48 C49 120.3(2) . . ? C31 C48 C49 108.9(2) . . ? C59 C49 C50 120.9(2) . . ? C59 C49 C48 119.3(2) . . ? C50 C49 C48 109.01(19) . . ? C51 C50 C49 119.9(2) . . ? C51 C50 C32 123.5(2) . . ? C49 C50 C32 109.15(19) . . ? C50 C51 C52 119.2(2) . . ? C50 C51 C35 123.4(2) . . ? C52 C51 C35 109.44(19) . . ? C60 C52 C51 121.4(2) . . ? C60 C52 C53 119.3(2) . . ? C51 C52 C53 108.9(2) . . ? C54 C53 C36 120.7(2) . . ? C54 C53 C52 120.3(2) . . ? C36 C53 C52 108.80(19) . . ? C53 C54 C39 119.0(2) . . ? C53 C54 C55 119.7(2) . . ? C39 C54 C55 108.1(2) . . ? C56 C55 C54 120.1(2) . . ? C56 C55 C41 120.0(2) . . ? C54 C55 C41 107.8(2) . . ? C55 C56 C60 120.0(2) . . ? C55 C56 C57 120.1(2) . . ? C60 C56 C57 107.9(2) . . ? C43 C57 C58 119.0(2) . . ? C43 C57 C56 120.3(2) . . ? C58 C57 C56 108.0(2) . . ? C46 C58 C57 119.1(2) . . ? C46 C58 C59 120.2(2) . . ? C57 C58 C59 107.8(2) . . ? C49 C59 C60 119.2(2) . . ? C49 C59 C58 120.3(2) . . ? C60 C59 C58 108.5(2) . . ? C52 C60 C59 119.1(2) . . ? C52 C60 C56 120.6(2) . . ? C59 C60 C56 107.9(2) . . ? F061 C061 F062 108.5(2) . . ? F061 C061 C062 105.9(2) . . ? F062 C061 C062 105.4(2) . . ? F061 C061 C6 109.63(19) . . ? F062 C061 C6 108.8(2) . . ? C062 C061 C6 118.2(2) . . ? F063 C062 F064 108.6(2) . . ? F063 C062 F065 107.3(3) . . ? F064 C062 F065 108.7(2) . . ? F063 C062 C061 112.0(2) . . ? F064 C062 C061 109.5(2) . . ? F065 C062 C061 110.7(2) . . ? F112 C111 F111 107.1(2) . . ? F112 C111 C112 106.61(19) . . ? F111 C111 C112 105.9(2) . . ? F112 C111 C11 111.1(2) . . ? F111 C111 C11 108.76(18) . . ? C112 C111 C11 116.9(2) . . ? F114 C112 F115 108.3(2) . . ? F114 C112 F113 108.3(2) . . ? F115 C112 F113 108.2(2) . . ? F114 C112 C111 110.0(2) . . ? F115 C112 C111 111.3(2) . . ? F113 C112 C111 110.5(2) . . ? F182 C181 F181 107.2(2) . . ? F182 C181 C182 107.2(2) . . ? F181 C181 C182 106.8(2) . . ? F182 C181 C18 110.39(19) . . ? F181 C181 C18 108.14(19) . . ? C182 C181 C18 116.6(2) . . ? F184 C182 F183 108.4(2) . . ? F184 C182 F185 108.5(2) . . ? F183 C182 F185 108.1(2) . . ? F184 C182 C181 111.2(2) . . ? F183 C182 C181 110.4(2) . . ? F185 C182 C181 110.1(2) . . ? F242 C241 F241 107.0(2) . . ? F242 C241 C242 106.3(2) . . ? F241 C241 C242 106.8(2) . . ? F242 C241 C24 110.42(19) . . ? F241 C241 C24 108.9(2) . . ? C242 C241 C24 116.8(2) . . ? F244 C242 F245 107.8(2) . . ? F244 C242 F243 108.3(2) . . ? F245 C242 F243 108.3(2) . . ? F244 C242 C241 112.2(2) . . ? F245 C242 C241 110.1(2) . . ? F243 C242 C241 110.1(2) . . ? F272 C271 F271 106.96(19) . . ? F272 C271 C272 106.90(19) . . ? F271 C271 C272 105.83(19) . . ? F272 C271 C27 109.67(19) . . ? F271 C271 C27 109.44(18) . . ? C272 C271 C27 117.5(2) . . ? F274 C272 F273 108.40(19) . . ? F274 C272 F275 108.4(2) . . ? F273 C272 F275 107.9(2) . . ? F274 C272 C271 111.8(2) . . ? F273 C272 C271 109.4(2) . . ? F275 C272 C271 110.73(19) . . ? F322 C321 F321 107.38(18) . . ? F322 C321 C322 106.55(19) . . ? F321 C321 C322 106.74(19) . . ? F322 C321 C32 110.39(18) . . ? F321 C321 C32 108.65(18) . . ? C322 C321 C32 116.71(19) . . ? F325 C322 F323 109.1(2) . . ? F325 C322 F324 107.95(19) . . ? F323 C322 F324 108.7(2) . . ? F325 C322 C321 110.6(2) . . ? F323 C322 C321 110.49(19) . . ? F324 C322 C321 110.0(2) . . ? F351 C351 F352 107.31(18) . . ? F351 C351 C35 110.25(19) . . ? F352 C351 C35 108.75(18) . . ? F351 C351 C352 105.72(18) . . ? F352 C351 C352 106.98(19) . . ? C35 C351 C352 117.36(19) . . ? F355 C352 F354 108.4(2) . . ? F355 C352 F353 108.1(2) . . ? F354 C352 F353 108.1(2) . . ? F355 C352 C351 110.3(2) . . ? F354 C352 C351 110.7(2) . . ? F353 C352 C351 111.12(19) . . ? _diffrn_measured_fraction_theta_max 0.982 _diffrn_reflns_theta_full 28.36 _diffrn_measured_fraction_theta_full 0.982 _refine_diff_density_max 0.986 _refine_diff_density_min -0.403 _refine_diff_density_rms 0.090 data_ss119m _database_code_depnum_ccdc_archive 'CCDC 284723' _audit_creation_method SHELXL-97 _chemical_name_systematic ; 1,7,16,36,46,49-hexakis(pentafluoroethyl)[60-Ih]fullerene ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C72 F30' _chemical_formula_weight 1434.72 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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.8807(8) _cell_length_b 14.6719(13) _cell_length_c 16.5397(14) _cell_angle_alpha 89.944(2) _cell_angle_beta 84.994(2) _cell_angle_gamma 75.915(2) _cell_volume 2316.3(3) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 5838 _cell_measurement_theta_min 2.37 _cell_measurement_theta_max 27.89 _exptl_crystal_description cubes _exptl_crystal_colour 'dark green' _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.26 _exptl_crystal_density_meas not_measured _exptl_crystal_density_diffrn 2.057 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1404 _exptl_absorpt_coefficient_mu 0.205 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9134 _exptl_absorpt_correction_T_max 0.9487 _exptl_absorpt_process_details 'SADABS, Sheldrick, 1997' _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_reflns_number 22234 _diffrn_reflns_av_R_equivalents 0.0280 _diffrn_reflns_av_sigmaI/netI 0.0456 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.24 _diffrn_reflns_theta_max 28.29 _reflns_number_total 11001 _reflns_number_gt 8100 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _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^)+(0.0942P)^2^+2.9983P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_number_reflns 11001 _refine_ls_number_parameters 919 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0844 _refine_ls_R_factor_gt 0.0599 _refine_ls_wR_factor_ref 0.1726 _refine_ls_wR_factor_gt 0.1546 _refine_ls_goodness_of_fit_ref 1.002 _refine_ls_restrained_S_all 1.002 _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 1.2197(3) -0.52084(19) 0.67593(17) 0.0182(5) Uani 1 1 d . . . C2 C 1.1024(3) -0.44822(19) 0.63842(16) 0.0185(5) Uani 1 1 d . . . C3 C 1.1591(3) -0.38359(19) 0.59103(16) 0.0182(5) Uani 1 1 d . . . C4 C 1.3067(3) -0.39767(19) 0.60603(16) 0.0181(5) Uani 1 1 d . . . C5 C 1.3427(3) -0.47263(18) 0.66250(16) 0.0166(5) Uani 1 1 d . . . C6 C 1.4311(3) -0.46599(18) 0.72096(16) 0.0161(5) Uani 1 1 d . . . C7 C 1.4174(3) -0.50482(18) 0.80727(16) 0.0163(5) Uani 1 1 d . . . C8 C 1.2694(3) -0.51736(18) 0.82451(16) 0.0176(5) Uani 1 1 d . . . C9 C 1.1829(3) -0.52440(18) 0.76672(17) 0.0181(5) Uani 1 1 d . . . C10 C 1.0371(3) -0.49516(18) 0.80306(17) 0.0183(5) Uani 1 1 d . . . C11 C 0.9326(3) -0.44596(19) 0.75905(17) 0.0190(5) Uani 1 1 d . . . C12 C 0.9671(3) -0.42122(19) 0.67484(17) 0.0191(5) Uani 1 1 d . . . C13 C 0.8832(3) -0.3286(2) 0.66216(17) 0.0206(6) Uani 1 1 d . . . C14 C 0.9396(3) -0.2666(2) 0.61335(17) 0.0193(5) Uani 1 1 d . . . C15 C 1.0773(3) -0.29532(19) 0.57579(16) 0.0189(5) Uani 1 1 d . . . C16 C 1.1382(3) -0.20872(19) 0.55941(16) 0.0187(5) Uani 1 1 d . . . C17 C 1.2795(3) -0.22500(19) 0.59274(16) 0.0182(5) Uani 1 1 d . . . C18 C 1.3636(3) -0.32026(19) 0.60681(16) 0.0179(5) Uani 1 1 d . . . C19 C 1.4572(3) -0.31386(19) 0.66659(16) 0.0170(5) Uani 1 1 d . . . C20 C 1.4858(3) -0.38375(19) 0.72438(16) 0.0172(5) Uani 1 1 d . . . C21 C 1.4898(3) -0.35749(19) 0.80771(16) 0.0172(5) Uani 1 1 d . . . C22 C 1.4352(3) -0.42165(18) 0.85903(16) 0.0164(5) Uani 1 1 d . . . C23 C 1.3514(3) -0.38818(19) 0.92854(16) 0.0171(5) Uani 1 1 d . . . C24 C 1.2222(3) -0.42023(19) 0.95075(16) 0.0169(5) Uani 1 1 d . . . C25 C 1.1844(3) -0.48313(18) 0.90092(16) 0.0175(5) Uani 1 1 d . . . C26 C 1.0407(3) -0.47036(19) 0.88701(17) 0.0181(5) Uani 1 1 d . . . C27 C 0.9390(3) -0.39379(19) 0.92350(17) 0.0185(5) Uani 1 1 d . . . C28 C 0.8307(3) -0.34120(19) 0.87672(17) 0.0193(5) Uani 1 1 d . . . C29 C 0.8265(3) -0.36714(19) 0.79604(17) 0.0192(5) Uani 1 1 d . . . C30 C 0.7969(3) -0.29527(19) 0.73677(17) 0.0186(5) Uani 1 1 d . . . C31 C 0.7712(3) -0.20135(19) 0.76054(17) 0.0189(5) Uani 1 1 d . . . C32 C 0.8290(3) -0.13650(19) 0.71002(17) 0.0182(5) Uani 1 1 d . . . C33 C 0.9110(3) -0.16776(19) 0.63735(16) 0.0183(5) Uani 1 1 d . . . C34 C 1.0322(3) -0.13326(19) 0.61368(16) 0.0185(5) Uani 1 1 d . . . C35 C 1.0701(3) -0.07172(18) 0.66436(16) 0.0179(5) Uani 1 1 d . . . C36 C 1.2241(3) -0.06893(19) 0.67196(16) 0.0180(5) Uani 1 1 d . . . C37 C 1.3174(3) -0.16299(19) 0.64264(16) 0.0184(5) Uani 1 1 d . . . C38 C 1.4284(3) -0.21546(19) 0.69084(17) 0.0174(5) Uani 1 1 d . . . C39 C 1.4340(3) -0.19070(19) 0.77013(16) 0.0174(5) Uani 1 1 d . . . C40 C 1.4662(3) -0.26271(19) 0.83070(16) 0.0167(5) Uani 1 1 d . . . C41 C 1.3808(3) -0.22851(19) 0.90445(16) 0.0173(5) Uani 1 1 d . . . C42 C 1.3236(3) -0.29049(19) 0.95249(16) 0.0170(5) Uani 1 1 d . . . C43 C 1.1799(3) -0.26063(19) 0.98975(16) 0.0182(5) Uani 1 1 d . . . C44 C 1.1180(3) -0.34211(18) 0.98825(16) 0.0173(5) Uani 1 1 d . . . C45 C 0.9781(3) -0.33065(18) 0.97673(16) 0.0177(5) Uani 1 1 d . . . C46 C 0.8734(3) -0.23334(19) 0.97751(16) 0.0180(5) Uani 1 1 d . . . C47 C 0.7983(3) -0.24309(19) 0.90133(17) 0.0182(5) Uani 1 1 d . . . C48 C 0.7689(3) -0.17536(18) 0.84449(17) 0.0168(5) Uani 1 1 d . . . C49 C 0.8065(3) -0.07902(18) 0.84943(16) 0.0170(5) Uani 1 1 d . . . C50 C 0.8654(3) -0.07025(18) 0.76071(16) 0.0170(5) Uani 1 1 d . . . C51 C 0.9878(3) -0.04258(17) 0.73978(16) 0.0166(5) Uani 1 1 d . . . C52 C 1.0816(3) -0.03421(18) 0.80174(16) 0.0167(5) Uani 1 1 d . . . C53 C 1.2223(3) -0.05933(18) 0.76528(16) 0.0165(5) Uani 1 1 d . . . C54 C 1.3265(3) -0.11073(19) 0.80903(16) 0.0174(5) Uani 1 1 d . . . C55 C 1.2957(3) -0.13470(18) 0.89121(16) 0.0168(5) Uani 1 1 d . . . C56 C 1.1584(3) -0.10735(18) 0.92740(15) 0.0162(5) Uani 1 1 d . . . C57 C 1.1003(3) -0.17236(19) 0.97730(16) 0.0172(5) Uani 1 1 d . . . C58 C 0.9522(3) -0.15696(19) 0.96205(16) 0.0181(5) Uani 1 1 d . . . C59 C 0.9229(3) -0.08929(18) 0.90526(15) 0.0156(5) Uani 1 1 d . . . C60 C 1.0496(3) -0.05677(18) 0.88155(16) 0.0158(5) Uani 1 1 d . . . C011 C 1.2426(3) -0.6195(2) 0.63629(18) 0.0227(6) Uani 1 1 d . . . C012 C 1.2674(4) -0.6264(2) 0.5434(2) 0.0331(7) Uani 1 1 d . . . C071 C 1.5257(3) -0.59623(18) 0.82526(17) 0.0187(5) Uani 1 1 d . . . C072 C 1.6825(3) -0.59602(19) 0.81368(17) 0.0197(5) Uani 1 1 d . . . C161 C 1.1360(3) -0.1832(2) 0.46823(18) 0.0251(6) Uani 1 1 d . . . C162 C 1.2436(4) -0.2483(2) 0.4097(2) 0.0373(8) Uani 1 1 d . . . C361 C 1.2594(3) 0.01751(19) 0.62892(17) 0.0206(6) Uani 1 1 d . . . C362 C 1.4124(3) 0.0253(2) 0.62767(19) 0.0275(6) Uani 1 1 d . . . C461 C 0.7683(3) -0.2177(2) 1.05446(18) 0.0230(6) Uani 1 1 d . . . C462 C 0.8278(3) -0.2165(2) 1.13664(18) 0.0256(6) Uani 1 1 d . . . C491 C 0.6761(3) 0.00175(19) 0.87573(17) 0.0186(5) Uani 1 1 d . . . C492 C 0.6837(3) 0.10033(19) 0.84598(18) 0.0222(6) Uani 1 1 d . . . F011 F 1.1265(2) -0.65324(13) 0.65705(13) 0.0363(5) Uani 1 1 d . . . F012 F 1.35221(19) -0.67951(12) 0.66505(11) 0.0304(4) Uani 1 1 d . . . F013 F 1.2961(2) -0.71608(13) 0.51840(12) 0.0399(5) Uani 1 1 d . . . F014 F 1.3720(3) -0.59075(17) 0.51798(13) 0.0548(7) Uani 1 1 d . . . F015 F 1.1534(3) -0.58076(15) 0.50966(13) 0.0560(7) Uani 1 1 d . . . F071 F 1.51035(18) -0.66783(11) 0.77857(11) 0.0247(4) Uani 1 1 d . . . F072 F 1.50117(17) -0.61812(11) 0.90405(10) 0.0231(4) Uani 1 1 d . . . F073 F 1.76069(17) -0.68122(12) 0.82670(11) 0.0264(4) Uani 1 1 d . . . F074 F 1.71150(17) -0.53593(12) 0.86604(11) 0.0252(4) Uani 1 1 d . . . F075 F 1.71747(17) -0.57137(12) 0.73882(10) 0.0263(4) Uani 1 1 d . . . F161 F 1.1515(3) -0.09666(14) 0.45654(12) 0.0487(6) Uani 1 1 d . . . F162 F 1.0083(2) -0.18547(18) 0.44487(12) 0.0468(6) Uani 1 1 d . . . F163 F 1.2211(2) -0.22666(14) 0.33332(11) 0.0391(5) Uani 1 1 d . . . F164 F 1.2496(4) -0.33630(16) 0.42059(14) 0.0817(11) Uani 1 1 d . . . F165 F 1.3717(3) -0.2358(2) 0.42090(15) 0.0750(9) Uani 1 1 d . . . F361 F 1.17764(19) 0.09651(11) 0.66552(10) 0.0260(4) Uani 1 1 d . . . F362 F 1.2303(2) 0.01758(12) 0.55062(10) 0.0280(4) Uani 1 1 d . . . F363 F 1.4259(2) 0.10460(13) 0.59304(12) 0.0363(5) Uani 1 1 d . . . F364 F 1.4983(2) -0.04622(14) 0.58543(13) 0.0394(5) Uani 1 1 d . . . F365 F 1.4521(2) 0.02437(16) 0.70216(13) 0.0428(5) Uani 1 1 d . . . F461 F 0.69920(19) -0.28715(13) 1.05726(11) 0.0292(4) Uani 1 1 d . . . F462 F 0.67273(19) -0.13525(13) 1.04923(12) 0.0345(4) Uani 1 1 d . . . F463 F 0.7251(2) -0.19879(15) 1.19601(11) 0.0386(5) Uani 1 1 d . . . F464 F 0.8997(2) -0.15119(15) 1.13916(11) 0.0426(5) Uani 1 1 d . . . F465 F 0.9135(2) -0.29873(14) 1.15062(11) 0.0359(5) Uani 1 1 d . . . F491 F 0.65318(18) 0.00813(12) 0.95716(10) 0.0270(4) Uani 1 1 d . . . F492 F 0.56024(17) -0.01586(12) 0.84732(11) 0.0251(4) Uani 1 1 d . . . F493 F 0.58722(19) 0.16700(12) 0.88751(12) 0.0325(4) Uani 1 1 d . . . F494 F 0.66440(19) 0.10934(13) 0.76798(11) 0.0303(4) Uani 1 1 d . . . F495 F 0.80899(18) 0.11542(12) 0.85698(12) 0.0290(4) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0159(13) 0.0153(13) 0.0226(13) -0.0037(10) -0.0042(10) -0.0013(10) C2 0.0209(13) 0.0169(13) 0.0175(13) -0.0044(10) -0.0077(10) -0.0024(11) C3 0.0179(13) 0.0195(13) 0.0154(12) -0.0046(10) -0.0030(10) -0.0007(10) C4 0.0172(13) 0.0180(13) 0.0163(12) -0.0035(10) -0.0001(10) 0.0009(10) C5 0.0153(12) 0.0142(12) 0.0183(13) -0.0035(10) 0.0016(10) -0.0005(10) C6 0.0141(12) 0.0122(12) 0.0190(13) -0.0005(10) 0.0006(10) 0.0018(9) C7 0.0145(12) 0.0142(12) 0.0187(13) 0.0004(10) -0.0029(10) 0.0001(10) C8 0.0200(13) 0.0110(12) 0.0213(13) 0.0006(10) -0.0026(10) -0.0027(10) C9 0.0171(13) 0.0131(12) 0.0233(14) 0.0003(10) -0.0005(10) -0.0024(10) C10 0.0199(13) 0.0135(12) 0.0228(13) -0.0004(10) -0.0016(10) -0.0069(10) C11 0.0172(13) 0.0154(12) 0.0261(14) -0.0024(10) -0.0023(11) -0.0070(10) C12 0.0186(13) 0.0171(13) 0.0227(13) -0.0042(10) -0.0049(10) -0.0054(10) C13 0.0173(13) 0.0218(14) 0.0237(14) -0.0032(11) -0.0085(11) -0.0043(11) C14 0.0171(13) 0.0214(14) 0.0187(13) -0.0026(10) -0.0073(10) -0.0012(11) C15 0.0213(14) 0.0193(13) 0.0155(12) -0.0020(10) -0.0060(10) -0.0024(11) C16 0.0212(14) 0.0166(13) 0.0162(13) 0.0004(10) -0.0028(10) 0.0000(11) C17 0.0179(13) 0.0187(13) 0.0158(12) 0.0019(10) 0.0011(10) -0.0012(10) C18 0.0182(13) 0.0170(13) 0.0161(12) -0.0008(10) -0.0002(10) -0.0001(10) C19 0.0125(12) 0.0190(13) 0.0186(13) 0.0000(10) 0.0017(10) -0.0030(10) C20 0.0115(12) 0.0166(13) 0.0218(13) 0.0003(10) 0.0001(10) -0.0008(10) C21 0.0116(12) 0.0184(13) 0.0205(13) 0.0003(10) -0.0036(10) -0.0010(10) C22 0.0133(12) 0.0161(12) 0.0195(13) 0.0025(10) -0.0057(10) -0.0017(10) C23 0.0177(13) 0.0174(13) 0.0170(12) 0.0022(10) -0.0058(10) -0.0044(10) C24 0.0172(13) 0.0178(13) 0.0155(12) 0.0043(10) -0.0040(10) -0.0032(10) C25 0.0162(13) 0.0143(12) 0.0214(13) 0.0047(10) -0.0015(10) -0.0026(10) C26 0.0164(13) 0.0155(13) 0.0234(14) 0.0030(10) -0.0015(10) -0.0058(10) C27 0.0166(13) 0.0186(13) 0.0217(13) 0.0012(10) 0.0025(10) -0.0085(11) C28 0.0126(12) 0.0180(13) 0.0272(14) -0.0009(11) 0.0033(10) -0.0053(10) C29 0.0127(12) 0.0179(13) 0.0284(14) -0.0009(11) -0.0018(10) -0.0063(10) C30 0.0085(11) 0.0207(13) 0.0270(14) -0.0044(11) -0.0047(10) -0.0032(10) C31 0.0112(12) 0.0202(13) 0.0242(14) 0.0015(11) -0.0034(10) -0.0013(10) C32 0.0140(12) 0.0162(13) 0.0228(14) -0.0011(10) -0.0051(10) 0.0004(10) C33 0.0178(13) 0.0175(13) 0.0184(13) 0.0010(10) -0.0069(10) -0.0003(10) C34 0.0195(13) 0.0173(13) 0.0159(12) 0.0018(10) -0.0039(10) 0.0014(10) C35 0.0182(13) 0.0153(12) 0.0193(13) 0.0028(10) -0.0016(10) -0.0024(10) C36 0.0186(13) 0.0157(12) 0.0188(13) 0.0020(10) -0.0014(10) -0.0029(10) C37 0.0175(13) 0.0179(13) 0.0185(13) 0.0036(10) 0.0013(10) -0.0026(10) C38 0.0124(12) 0.0172(13) 0.0221(13) 0.0030(10) 0.0013(10) -0.0038(10) C39 0.0135(12) 0.0169(13) 0.0228(13) 0.0000(10) -0.0016(10) -0.0055(10) C40 0.0114(12) 0.0180(13) 0.0219(13) 0.0018(10) -0.0043(10) -0.0050(10) C41 0.0150(12) 0.0194(13) 0.0186(13) -0.0010(10) -0.0077(10) -0.0043(10) C42 0.0175(13) 0.0178(13) 0.0153(12) 0.0012(10) -0.0063(10) -0.0018(10) C43 0.0211(13) 0.0202(13) 0.0139(12) -0.0014(10) -0.0027(10) -0.0058(11) C44 0.0213(13) 0.0162(13) 0.0145(12) 0.0012(10) -0.0020(10) -0.0046(10) C45 0.0200(13) 0.0154(13) 0.0168(13) 0.0022(10) 0.0021(10) -0.0040(10) C46 0.0161(13) 0.0165(13) 0.0205(13) -0.0002(10) 0.0015(10) -0.0032(10) C47 0.0120(12) 0.0190(13) 0.0230(13) -0.0011(10) 0.0014(10) -0.0035(10) C48 0.0096(11) 0.0156(12) 0.0246(14) -0.0041(10) -0.0017(10) -0.0016(10) C49 0.0162(13) 0.0155(12) 0.0184(13) -0.0006(10) -0.0010(10) -0.0020(10) C50 0.0162(13) 0.0131(12) 0.0189(13) 0.0006(10) -0.0036(10) 0.0022(10) C51 0.0194(13) 0.0099(11) 0.0184(13) 0.0013(9) -0.0038(10) 0.0011(10) C52 0.0174(13) 0.0114(12) 0.0210(13) -0.0001(10) -0.0022(10) -0.0029(10) C53 0.0193(13) 0.0133(12) 0.0177(12) -0.0003(10) 0.0005(10) -0.0060(10) C54 0.0161(13) 0.0163(12) 0.0205(13) -0.0007(10) -0.0007(10) -0.0058(10) C55 0.0177(13) 0.0164(13) 0.0185(13) -0.0019(10) -0.0043(10) -0.0074(10) C56 0.0193(13) 0.0143(12) 0.0150(12) -0.0042(10) -0.0030(10) -0.0039(10) C57 0.0198(13) 0.0178(13) 0.0137(12) -0.0037(10) -0.0020(10) -0.0039(10) C58 0.0183(13) 0.0166(13) 0.0177(13) -0.0036(10) 0.0016(10) -0.0019(10) C59 0.0145(12) 0.0147(12) 0.0165(12) -0.0035(10) 0.0007(10) -0.0023(10) C60 0.0153(12) 0.0139(12) 0.0177(12) -0.0030(10) -0.0007(10) -0.0030(10) C011 0.0229(14) 0.0174(13) 0.0266(15) -0.0032(11) -0.0064(11) -0.0009(11) C012 0.045(2) 0.0220(15) 0.0267(16) -0.0061(12) -0.0061(14) 0.0031(14) C071 0.0183(13) 0.0135(12) 0.0241(14) 0.0017(10) -0.0041(10) -0.0025(10) C072 0.0174(13) 0.0185(13) 0.0221(13) 0.0030(10) -0.0048(10) -0.0012(10) C161 0.0297(16) 0.0226(15) 0.0206(14) 0.0005(11) -0.0038(12) -0.0009(12) C162 0.048(2) 0.0331(18) 0.0208(15) 0.0026(13) 0.0035(14) 0.0062(16) C361 0.0227(14) 0.0168(13) 0.0210(13) 0.0030(10) -0.0004(11) -0.0026(11) C362 0.0283(16) 0.0244(15) 0.0307(16) 0.0085(12) -0.0005(13) -0.0089(13) C461 0.0228(14) 0.0194(14) 0.0250(14) 0.0001(11) 0.0053(11) -0.0044(11) C462 0.0322(16) 0.0207(14) 0.0236(14) -0.0026(11) 0.0080(12) -0.0096(12) C491 0.0174(13) 0.0149(13) 0.0223(13) -0.0019(10) -0.0012(10) -0.0016(10) C492 0.0187(14) 0.0164(13) 0.0293(15) -0.0002(11) 0.0016(11) -0.0013(11) F011 0.0345(11) 0.0275(10) 0.0487(12) -0.0117(8) 0.0008(9) -0.0128(8) F012 0.0345(10) 0.0179(8) 0.0351(10) -0.0045(7) -0.0152(8) 0.0052(7) F013 0.0579(13) 0.0251(10) 0.0321(10) -0.0110(8) -0.0102(9) 0.0011(9) F014 0.0833(18) 0.0486(14) 0.0355(12) -0.0158(10) 0.0205(12) -0.0312(13) F015 0.0831(18) 0.0352(12) 0.0385(12) -0.0138(9) -0.0342(12) 0.0173(11) F071 0.0248(9) 0.0145(8) 0.0346(10) -0.0034(7) -0.0097(7) -0.0020(7) F072 0.0224(8) 0.0224(8) 0.0237(8) 0.0080(7) -0.0036(7) -0.0037(7) F073 0.0199(8) 0.0195(8) 0.0369(10) 0.0025(7) -0.0075(7) 0.0025(7) F074 0.0203(8) 0.0239(9) 0.0325(9) -0.0009(7) -0.0079(7) -0.0055(7) F075 0.0211(8) 0.0304(9) 0.0246(9) 0.0042(7) 0.0000(7) -0.0020(7) F161 0.0961(19) 0.0284(11) 0.0231(10) 0.0052(8) -0.0058(11) -0.0180(11) F162 0.0332(11) 0.0779(17) 0.0252(10) 0.0090(10) -0.0101(8) -0.0031(11) F163 0.0590(14) 0.0370(11) 0.0165(9) 0.0001(8) 0.0017(8) -0.0040(10) F164 0.159(3) 0.0298(12) 0.0315(12) -0.0004(10) 0.0278(15) 0.0124(15) F165 0.0395(14) 0.132(3) 0.0388(14) 0.0019(15) 0.0071(11) 0.0029(15) F361 0.0312(9) 0.0156(8) 0.0282(9) 0.0016(7) 0.0021(7) -0.0012(7) F362 0.0381(10) 0.0267(9) 0.0199(8) 0.0064(7) -0.0041(7) -0.0089(8) F363 0.0383(11) 0.0283(10) 0.0451(12) 0.0121(8) 0.0013(9) -0.0157(9) F364 0.0280(10) 0.0292(10) 0.0574(13) 0.0042(9) 0.0120(9) -0.0056(8) F365 0.0413(12) 0.0616(14) 0.0377(11) 0.0162(10) -0.0143(9) -0.0325(11) F461 0.0279(9) 0.0336(10) 0.0289(9) 0.0004(8) 0.0070(7) -0.0160(8) F462 0.0280(10) 0.0294(10) 0.0365(10) 0.0054(8) 0.0118(8) 0.0064(8) F463 0.0431(12) 0.0433(12) 0.0246(9) -0.0023(8) 0.0142(8) -0.0073(9) F464 0.0688(15) 0.0429(12) 0.0261(10) -0.0071(8) 0.0050(9) -0.0362(11) F465 0.0468(12) 0.0316(10) 0.0247(9) 0.0008(8) -0.0029(8) -0.0010(9) F491 0.0282(9) 0.0248(9) 0.0224(9) -0.0021(7) 0.0034(7) 0.0023(7) F492 0.0161(8) 0.0222(9) 0.0368(10) -0.0022(7) -0.0026(7) -0.0042(7) F493 0.0271(10) 0.0190(9) 0.0467(11) -0.0028(8) 0.0084(8) -0.0004(7) F494 0.0323(10) 0.0259(9) 0.0309(10) 0.0070(7) -0.0038(8) -0.0035(8) F495 0.0228(9) 0.0210(9) 0.0435(11) -0.0043(8) -0.0019(8) -0.0063(7) _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 C9 1.518(4) . ? C1 C2 1.545(4) . ? C1 C011 1.546(4) . ? C1 C5 1.549(4) . ? C2 C12 1.382(4) . ? C2 C3 1.417(4) . ? C3 C15 1.385(4) . ? C3 C4 1.466(4) . ? C4 C18 1.385(4) . ? C4 C5 1.440(4) . ? C5 C6 1.377(4) . ? C6 C20 1.440(4) . ? C6 C7 1.544(4) . ? C7 C8 1.521(4) . ? C7 C22 1.544(4) . ? C7 C071 1.545(4) . ? C8 C9 1.357(4) . ? C8 C25 1.472(4) . ? C9 C10 1.472(4) . ? C10 C11 1.373(4) . ? C10 C26 1.441(4) . ? C11 C29 1.453(4) . ? C11 C12 1.471(4) . ? C12 C13 1.435(4) . ? C13 C14 1.399(4) . ? C13 C30 1.451(4) . ? C14 C15 1.410(4) . ? C14 C33 1.457(4) . ? C15 C16 1.547(4) . ? C16 C17 1.511(4) . ? C16 C34 1.550(4) . ? C16 C161 1.554(4) . ? C17 C37 1.367(4) . ? C17 C18 1.472(4) . ? C18 C19 1.429(4) . ? C19 C20 1.396(4) . ? C19 C38 1.452(4) . ? C20 C21 1.438(4) . ? C21 C40 1.400(4) . ? C21 C22 1.436(4) . ? C22 C23 1.373(4) . ? C23 C42 1.441(4) . ? C23 C24 1.482(4) . ? C24 C25 1.376(4) . ? C24 C44 1.440(4) . ? C25 C26 1.425(4) . ? C26 C27 1.408(4) . ? C27 C45 1.420(4) . ? C27 C28 1.443(4) . ? C28 C29 1.395(4) . ? C28 C47 1.447(4) . ? C29 C30 1.434(4) . ? C30 C31 1.390(4) . ? C31 C48 1.437(4) . ? C31 C32 1.453(4) . ? C32 C33 1.401(4) . ? C32 C50 1.414(4) . ? C33 C34 1.434(4) . ? C34 C35 1.371(4) . ? C35 C51 1.433(4) . ? C35 C36 1.548(4) . ? C36 C37 1.515(4) . ? C36 C53 1.548(4) . ? C36 C361 1.551(4) . ? C37 C38 1.474(4) . ? C38 C39 1.371(4) . ? C39 C40 1.453(4) . ? C39 C54 1.482(4) . ? C40 C41 1.438(4) . ? C41 C42 1.396(4) . ? C41 C55 1.455(4) . ? C42 C43 1.460(4) . ? C43 C57 1.367(4) . ? C43 C44 1.470(4) . ? C44 C45 1.382(4) . ? C45 C46 1.545(4) . ? C46 C58 1.522(4) . ? C46 C47 1.541(4) . ? C46 C461 1.551(4) . ? C47 C48 1.364(4) . ? C48 C49 1.550(4) . ? C49 C59 1.517(4) . ? C49 C50 1.548(4) . ? C49 C491 1.553(4) . ? C50 C51 1.384(4) . ? C51 C52 1.464(4) . ? C52 C60 1.389(4) . ? C52 C53 1.428(4) . ? C53 C54 1.379(4) . ? C54 C55 1.429(4) . ? C55 C56 1.398(4) . ? C56 C60 1.427(4) . ? C56 C57 1.450(4) . ? C57 C58 1.470(4) . ? C58 C59 1.363(4) . ? C59 C60 1.467(4) . ? C011 F012 1.342(3) . ? C011 F011 1.374(3) . ? C011 C012 1.534(4) . ? C012 F014 1.306(4) . ? C012 F015 1.330(4) . ? C012 F013 1.334(4) . ? C071 F071 1.350(3) . ? C071 F072 1.357(3) . ? C071 C072 1.545(4) . ? C072 F073 1.328(3) . ? C072 F075 1.330(3) . ? C072 F074 1.333(3) . ? C161 F161 1.327(4) . ? C161 F162 1.359(4) . ? C161 C162 1.519(4) . ? C162 F164 1.292(4) . ? C162 F163 1.326(4) . ? C162 F165 1.351(5) . ? C361 F361 1.350(3) . ? C361 F362 1.351(3) . ? C361 C362 1.542(4) . ? C362 F365 1.325(4) . ? C362 F363 1.326(3) . ? C362 F364 1.333(4) . ? C461 F462 1.349(3) . ? C461 F461 1.357(3) . ? C461 C462 1.529(4) . ? C462 F463 1.327(3) . ? C462 F464 1.327(3) . ? C462 F465 1.328(4) . ? C491 F491 1.346(3) . ? C491 F492 1.355(3) . ? C491 C492 1.544(4) . ? C492 F494 1.322(4) . ? C492 F493 1.331(3) . ? C492 F495 1.337(3) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C9 C1 C2 109.3(2) . . ? C9 C1 C011 110.4(2) . . ? C2 C1 C011 111.5(2) . . ? C9 C1 C5 107.9(2) . . ? C2 C1 C5 100.7(2) . . ? C011 C1 C5 116.4(2) . . ? C12 C2 C3 120.0(3) . . ? C12 C2 C1 122.6(2) . . ? C3 C2 C1 110.7(2) . . ? C15 C3 C2 120.8(3) . . ? C15 C3 C4 121.4(2) . . ? C2 C3 C4 108.2(2) . . ? C18 C4 C5 121.5(2) . . ? C18 C4 C3 118.8(2) . . ? C5 C4 C3 109.2(2) . . ? C6 C5 C4 119.7(2) . . ? C6 C5 C1 123.6(2) . . ? C4 C5 C1 109.0(2) . . ? C5 C6 C20 119.1(2) . . ? C5 C6 C7 123.7(2) . . ? C20 C6 C7 109.1(2) . . ? C8 C7 C6 108.2(2) . . ? C8 C7 C22 109.5(2) . . ? C6 C7 C22 100.9(2) . . ? C8 C7 C071 110.3(2) . . ? C6 C7 C071 116.6(2) . . ? C22 C7 C071 110.9(2) . . ? C9 C8 C25 109.0(2) . . ? C9 C8 C7 124.6(2) . . ? C25 C8 C7 121.6(2) . . ? C8 C9 C10 108.5(2) . . ? C8 C9 C1 125.0(2) . . ? C10 C9 C1 121.8(2) . . ? C11 C10 C26 120.2(2) . . ? C11 C10 C9 120.8(2) . . ? C26 C10 C9 107.7(2) . . ? C10 C11 C29 120.4(3) . . ? C10 C11 C12 119.5(2) . . ? C29 C11 C12 107.5(2) . . ? C2 C12 C13 119.6(3) . . ? C2 C12 C11 121.3(3) . . ? C13 C12 C11 107.5(2) . . ? C14 C13 C12 119.6(3) . . ? C14 C13 C30 120.5(3) . . ? C12 C13 C30 108.5(2) . . ? C13 C14 C15 120.3(3) . . ? C13 C14 C33 119.8(3) . . ? C15 C14 C33 109.1(2) . . ? C3 C15 C14 119.5(3) . . ? C3 C15 C16 123.2(2) . . ? C14 C15 C16 110.0(2) . . ? C17 C16 C15 109.5(2) . . ? C17 C16 C34 108.3(2) . . ? C15 C16 C34 100.7(2) . . ? C17 C16 C161 115.4(2) . . ? C15 C16 C161 110.4(2) . . ? C34 C16 C161 111.5(2) . . ? C37 C17 C18 108.7(2) . . ? C37 C17 C16 124.4(2) . . ? C18 C17 C16 121.7(2) . . ? C4 C18 C19 118.9(2) . . ? C4 C18 C17 121.5(2) . . ? C19 C18 C17 108.3(2) . . ? C20 C19 C18 119.6(2) . . ? C20 C19 C38 120.2(2) . . ? C18 C19 C38 106.7(2) . . ? C19 C20 C21 119.4(2) . . ? C19 C20 C6 121.0(2) . . ? C21 C20 C6 109.6(2) . . ? C40 C21 C22 120.6(2) . . ? C40 C21 C20 120.3(2) . . ? C22 C21 C20 108.7(2) . . ? C23 C22 C21 119.4(2) . . ? C23 C22 C7 123.5(2) . . ? C21 C22 C7 109.6(2) . . ? C22 C23 C42 120.7(2) . . ? C22 C23 C24 120.6(2) . . ? C42 C23 C24 107.6(2) . . ? C25 C24 C44 120.4(2) . . ? C25 C24 C23 120.0(2) . . ? C44 C24 C23 108.1(2) . . ? C24 C25 C26 119.3(2) . . ? C24 C25 C8 120.6(2) . . ? C26 C25 C8 107.9(2) . . ? C27 C26 C25 120.2(2) . . ? C27 C26 C10 120.0(3) . . ? C25 C26 C10 106.9(2) . . ? C26 C27 C45 120.3(2) . . ? C26 C27 C28 119.7(3) . . ? C45 C27 C28 108.7(2) . . ? C29 C28 C27 119.8(2) . . ? C29 C28 C47 120.6(3) . . ? C27 C28 C47 109.2(2) . . ? C28 C29 C30 119.1(2) . . ? C28 C29 C11 119.9(3) . . ? C30 C29 C11 108.1(2) . . ? C31 C30 C29 119.8(3) . . ? C31 C30 C13 119.9(3) . . ? C29 C30 C13 108.4(2) . . ? C30 C31 C48 120.6(3) . . ? C30 C31 C32 119.9(3) . . ? C48 C31 C32 109.3(2) . . ? C33 C32 C50 120.0(2) . . ? C33 C32 C31 120.6(2) . . ? C50 C32 C31 108.8(2) . . ? C32 C33 C34 120.5(2) . . ? C32 C33 C14 119.3(2) . . ? C34 C33 C14 109.0(2) . . ? C35 C34 C33 119.3(2) . . ? C35 C34 C16 123.9(2) . . ? C33 C34 C16 109.0(2) . . ? C34 C35 C51 119.6(2) . . ? C34 C35 C36 123.3(2) . . ? C51 C35 C36 109.9(2) . . ? C37 C36 C35 108.1(2) . . ? C37 C36 C53 109.9(2) . . ? C35 C36 C53 100.3(2) . . ? C37 C36 C361 114.9(2) . . ? C35 C36 C361 111.4(2) . . ? C53 C36 C361 111.2(2) . . ? C17 C37 C38 108.7(2) . . ? C17 C37 C36 124.8(3) . . ? C38 C37 C36 121.4(2) . . ? C39 C38 C19 120.2(2) . . ? C39 C38 C37 121.1(2) . . ? C19 C38 C37 107.6(2) . . ? C38 C39 C40 120.2(2) . . ? C38 C39 C54 120.0(2) . . ? C40 C39 C54 107.4(2) . . ? C21 C40 C41 119.6(2) . . ? C21 C40 C39 119.6(2) . . ? C41 C40 C39 107.8(2) . . ? C42 C41 C40 119.5(2) . . ? C42 C41 C55 119.5(2) . . ? C40 C41 C55 108.8(2) . . ? C41 C42 C23 120.1(2) . . ? C41 C42 C43 120.0(2) . . ? C23 C42 C43 108.7(2) . . ? C57 C43 C42 120.4(2) . . ? C57 C43 C44 120.3(2) . . ? C42 C43 C44 107.5(2) . . ? C45 C44 C24 120.6(2) . . ? C45 C44 C43 120.8(2) . . ? C24 C44 C43 108.1(2) . . ? C44 C45 C27 119.1(2) . . ? C44 C45 C46 122.9(2) . . ? C27 C45 C46 110.2(2) . . ? C58 C46 C47 107.8(2) . . ? C58 C46 C45 110.0(2) . . ? C47 C46 C45 100.6(2) . . ? C58 C46 C461 115.2(2) . . ? C47 C46 C461 110.6(2) . . ? C45 C46 C461 111.7(2) . . ? C48 C47 C28 119.7(3) . . ? C48 C47 C46 124.2(2) . . ? C28 C47 C46 108.9(2) . . ? C47 C48 C31 120.1(2) . . ? C47 C48 C49 123.8(2) . . ? C31 C48 C49 108.8(2) . . ? C59 C49 C50 109.7(2) . . ? C59 C49 C48 107.6(2) . . ? C50 C49 C48 100.7(2) . . ? C59 C49 C491 113.5(2) . . ? C50 C49 C491 112.6(2) . . ? C48 C49 C491 112.0(2) . . ? C51 C50 C32 118.7(2) . . ? C51 C50 C49 123.7(2) . . ? C32 C50 C49 110.1(2) . . ? C50 C51 C35 121.6(2) . . ? C50 C51 C52 120.4(2) . . ? C35 C51 C52 108.9(2) . . ? C60 C52 C53 121.0(2) . . ? C60 C52 C51 119.9(2) . . ? C53 C52 C51 108.4(2) . . ? C54 C53 C52 119.2(2) . . ? C54 C53 C36 123.1(2) . . ? C52 C53 C36 110.4(2) . . ? C53 C54 C55 120.6(2) . . ? C53 C54 C39 120.4(2) . . ? C55 C54 C39 107.8(2) . . ? C56 C55 C54 119.9(2) . . ? C56 C55 C41 119.7(2) . . ? C54 C55 C41 108.1(2) . . ? C55 C56 C60 119.6(2) . . ? C55 C56 C57 120.2(2) . . ? C60 C56 C57 107.1(2) . . ? C43 C57 C56 120.2(2) . . ? C43 C57 C58 121.0(2) . . ? C56 C57 C58 107.3(2) . . ? C59 C58 C57 108.6(2) . . ? C59 C58 C46 124.6(2) . . ? C57 C58 C46 121.3(2) . . ? C58 C59 C60 109.2(2) . . ? C58 C59 C49 124.7(2) . . ? C60 C59 C49 121.3(2) . . ? C52 C60 C56 119.6(2) . . ? C52 C60 C59 121.1(2) . . ? C56 C60 C59 107.8(2) . . ? F012 C011 F011 107.1(2) . . ? F012 C011 C012 106.6(2) . . ? F011 C011 C012 106.5(2) . . ? F012 C011 C1 110.5(2) . . ? F011 C011 C1 108.7(2) . . ? C012 C011 C1 117.0(2) . . ? F014 C012 F015 108.9(3) . . ? F014 C012 F013 108.9(3) . . ? F015 C012 F013 107.6(3) . . ? F014 C012 C011 110.5(3) . . ? F015 C012 C011 110.6(3) . . ? F013 C012 C011 110.3(3) . . ? F071 C071 F072 107.8(2) . . ? F071 C071 C072 106.4(2) . . ? F072 C071 C072 105.7(2) . . ? F071 C071 C7 110.1(2) . . ? F072 C071 C7 108.6(2) . . ? C072 C071 C7 117.8(2) . . ? F073 C072 F075 108.6(2) . . ? F073 C072 F074 108.2(2) . . ? F075 C072 F074 108.4(2) . . ? F073 C072 C071 109.9(2) . . ? F075 C072 C071 111.0(2) . . ? F074 C072 C071 110.6(2) . . ? F161 C161 F162 107.3(3) . . ? F161 C161 C162 107.3(3) . . ? F162 C161 C162 106.3(3) . . ? F161 C161 C16 111.3(2) . . ? F162 C161 C16 107.9(2) . . ? C162 C161 C16 116.3(3) . . ? F164 C162 F163 109.9(3) . . ? F164 C162 F165 106.8(3) . . ? F163 C162 F165 106.7(3) . . ? F164 C162 C161 113.6(3) . . ? F163 C162 C161 110.9(3) . . ? F165 C162 C161 108.6(3) . . ? F361 C361 F362 107.8(2) . . ? F361 C361 C362 107.2(2) . . ? F362 C361 C362 106.3(2) . . ? F361 C361 C36 108.8(2) . . ? F362 C361 C36 109.8(2) . . ? C362 C361 C36 116.5(2) . . ? F365 C362 F363 108.7(3) . . ? F365 C362 F364 108.1(3) . . ? F363 C362 F364 108.2(2) . . ? F365 C362 C361 111.1(2) . . ? F363 C362 C361 110.1(3) . . ? F364 C362 C361 110.5(3) . . ? F462 C461 F461 107.7(2) . . ? F462 C461 C462 106.8(2) . . ? F461 C461 C462 106.4(2) . . ? F462 C461 C46 109.4(2) . . ? F461 C461 C46 108.6(2) . . ? C462 C461 C46 117.5(2) . . ? F463 C462 F464 108.7(2) . . ? F463 C462 F465 108.0(2) . . ? F464 C462 F465 107.8(3) . . ? F463 C462 C461 110.4(3) . . ? F464 C462 C461 110.7(2) . . ? F465 C462 C461 111.2(2) . . ? F491 C491 F492 107.1(2) . . ? F491 C491 C492 106.8(2) . . ? F492 C491 C492 106.4(2) . . ? F491 C491 C49 110.6(2) . . ? F492 C491 C49 110.1(2) . . ? C492 C491 C49 115.4(2) . . ? F494 C492 F493 108.4(2) . . ? F494 C492 F495 108.3(2) . . ? F493 C492 F495 107.5(2) . . ? F494 C492 C491 111.4(2) . . ? F493 C492 C491 110.9(2) . . ? F495 C492 C491 110.2(2) . . ? _diffrn_measured_fraction_theta_max 0.955 _diffrn_reflns_theta_full 28.29 _diffrn_measured_fraction_theta_full 0.955 _refine_diff_density_max 1.470 _refine_diff_density_min -0.774 _refine_diff_density_rms 0.094