# Supplementary Material (ESI) for New Journal of Chemistry # This journal is (c) The Royal Society of Chemistry and The Centre National de la Recherche Scientifique, 2010 data_global _journal_coden_Cambridge 440 _journal_volume ? _journal_page_first ? _journal_year ? loop_ _publ_author_name 'Sergey Troyanov' 'Natalia Gruzinskaya' 'Andrey Silin' 'Anna Pimenova' 'Pavel Khavrel' 'Vitaliy Markov' 'Lev Sidorov' 'Erhard Kemnitz' _publ_contact_author_name 'Sergey Troyanov' _publ_contact_author_email stroyano@thermo.chem.msu.ru _publ_section_title ; Synthesis and structure of cycloperfluoroalkylated derivatives of C70, C70(C2F4) and C70(C4F8)n, n = 1 6 ; # Attachment '- 70P5P4P2.CIF' data_70p5p4p2 _database_code_depnum_ccdc_archive 'CCDC 746547' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C90 F40' _chemical_formula_weight 1840.90 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 23.734(2) _cell_length_b 11.9470(10) _cell_length_c 20.846(2) _cell_angle_alpha 90.00 _cell_angle_beta 103.370(3) _cell_angle_gamma 90.00 _cell_volume 5750.7(9) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 24500 _cell_measurement_theta_min 5 _cell_measurement_theta_max 32 _exptl_crystal_description plate _exptl_crystal_colour orange _exptl_crystal_size_max 0.04 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.126 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3600 _exptl_absorpt_coefficient_mu 0.215 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.90500 _diffrn_radiation_type synchrotron _diffrn_radiation_source 'BL14.2, PSF, BESSY, Berlin, Germany' _diffrn_radiation_monochromator Cu(113) _diffrn_measurement_device_type MAR225 _diffrn_measurement_method CCD _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 77080 _diffrn_reflns_av_R_equivalents 0.0503 _diffrn_reflns_av_sigmaI/netI 0.0300 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 29 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.25 _diffrn_reflns_theta_max 36.94 _reflns_number_total 10783 _reflns_number_gt 10040 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0800P)^2^+15.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens none _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10783 _refine_ls_number_parameters 1180 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.1486 _refine_ls_R_factor_gt 0.1438 _refine_ls_wR_factor_ref 0.3913 _refine_ls_wR_factor_gt 0.3828 _refine_ls_goodness_of_fit_ref 1.158 _refine_ls_restrained_S_all 1.157 _refine_ls_shift/su_max 0.034 _refine_ls_shift/su_mean 0.001 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 F71A F 0.4129(2) 0.6368(4) 0.6446(3) 0.0382(13) Uani 1 1 d . . . F71B F 0.3444(2) 0.6857(4) 0.5614(3) 0.0371(13) Uani 1 1 d . . . F72A F 0.3630(3) 0.5238(5) 0.4867(3) 0.0432(15) Uani 1 1 d . . . F72B F 0.4424(3) 0.6107(5) 0.5353(4) 0.0480(16) Uani 1 1 d . . . F73A F 0.4650(2) 0.4322(5) 0.6264(3) 0.0398(14) Uani 1 1 d . . . F73B F 0.4718(3) 0.4148(5) 0.5240(4) 0.0477(16) Uani 1 1 d . . . F74A F 0.3782(2) 0.2976(4) 0.4891(3) 0.0360(13) Uani 1 1 d . . . F74B F 0.4424(2) 0.2337(4) 0.5735(3) 0.0370(13) Uani 1 1 d . . . F75B F 0.1577(2) 0.7790(4) 0.5547(3) 0.0357(12) Uani 1 1 d . . . F75A F 0.2349(2) 0.7428(4) 0.5191(3) 0.0378(13) Uani 1 1 d . . . F76A F 0.1798(2) 0.6126(5) 0.4238(3) 0.0386(13) Uani 1 1 d . . . F76B F 0.1380(3) 0.7735(5) 0.4291(3) 0.0411(13) Uani 1 1 d . . . F77A F 0.0581(3) 0.6391(5) 0.3866(3) 0.0325(13) Uani 0.90 1 d P . . F77B F 0.0597(2) 0.6618(4) 0.4912(3) 0.0337(11) Uani 1 1 d . . . F77C F 0.021(4) 0.626(7) 0.391(5) 0.08(2) Uani 0.10 1 d PU . . F78A F 0.0265(2) 0.4621(5) 0.4497(3) 0.0367(12) Uani 1 1 d . . . F78B F 0.0970(2) 0.4396(5) 0.3999(3) 0.0383(12) Uani 1 1 d . . . F79A F 0.4604(2) 0.1148(4) 0.7798(3) 0.0353(12) Uani 1 1 d . . . F79B F 0.4570(2) 0.1275(5) 0.6756(3) 0.0411(14) Uani 1 1 d . . . F80A F 0.4915(2) -0.0750(5) 0.7365(3) 0.0462(15) Uani 1 1 d . . . F80B F 0.4188(3) -0.0745(5) 0.6516(3) 0.0448(14) Uani 1 1 d . . . F81A F 0.4313(3) -0.1830(5) 0.7962(4) 0.0490(16) Uani 1 1 d . . . F81B F 0.3570(3) -0.1701(5) 0.7128(4) 0.0482(15) Uani 1 1 d . . . F82A F 0.3274(2) -0.0988(5) 0.8174(3) 0.0401(14) Uani 1 1 d . . . F82B F 0.4041(2) 0.0031(5) 0.8485(3) 0.0360(12) Uani 1 1 d . . . F83A F 0.4427(2) 0.3714(4) 0.9049(3) 0.0360(12) Uani 1 1 d . . . F83B F 0.3909(3) 0.4319(5) 0.9705(3) 0.0407(13) Uani 1 1 d . . . F84A F 0.4822(2) 0.5704(5) 0.9514(4) 0.0479(15) Uani 1 1 d . . . F84B F 0.4345(2) 0.5907(5) 0.8508(3) 0.0414(13) Uani 1 1 d . . . F85A F 0.4041(3) 0.6633(5) 0.9988(3) 0.0455(14) Uani 1 1 d . . . F85B F 0.3992(3) 0.7529(4) 0.9070(4) 0.0507(16) Uani 1 1 d . . . F86A F 0.3085(2) 0.5782(5) 0.9633(3) 0.0424(14) Uani 1 1 d . . . F86B F 0.2936(2) 0.7202(4) 0.8959(3) 0.0384(13) Uani 1 1 d . . . F87A F -0.0118(2) 0.0779(5) 0.6816(3) 0.0368(12) Uani 1 1 d . . . F87B F -0.0205(2) 0.1164(4) 0.5775(3) 0.0315(11) Uani 1 1 d . . . F88A F 0.0210(3) -0.0748(5) 0.5531(3) 0.0436(14) Uani 1 1 d . . . F88B F -0.0462(2) -0.0979(5) 0.6089(4) 0.0514(17) Uani 1 1 d . . . F89A F 0.0204(3) -0.2096(6) 0.6922(4) 0.0580(18) Uani 1 1 d . . . F89B F 0.0836(3) -0.1960(5) 0.6316(3) 0.0488(15) Uani 1 1 d . . . F90A F 0.1336(2) -0.1421(4) 0.7490(3) 0.0325(11) Uani 1 1 d . . . F90B F 0.0608(2) -0.0384(5) 0.7623(3) 0.0392(13) Uani 1 1 d . . . C1 C 0.3275(3) 0.5295(7) 0.6227(4) 0.0260(17) Uani 1 1 d . . . C2 C 0.2837(3) 0.4668(6) 0.5706(4) 0.0231(16) Uani 1 1 d . . . C3 C 0.2986(4) 0.3616(6) 0.5533(4) 0.0264(17) Uani 1 1 d . . . C4 C 0.3515(4) 0.2943(6) 0.5909(4) 0.0256(17) Uani 1 1 d . . . C5 C 0.3659(3) 0.3302(7) 0.6628(4) 0.0257(17) Uani 1 1 d . . . C6 C 0.3589(3) 0.4437(6) 0.6746(4) 0.0234(16) Uani 1 1 d . . . C7 C 0.3601(3) 0.4848(7) 0.7382(4) 0.0266(17) Uani 1 1 d . . . C8 C 0.3233(3) 0.5836(6) 0.7334(4) 0.0253(17) Uani 1 1 d . . . C9 C 0.2974(4) 0.6021(6) 0.6648(5) 0.0280(18) Uani 1 1 d . . . C10 C 0.2408(4) 0.6356(6) 0.6455(4) 0.0253(16) Uani 1 1 d . . . C11 C 0.2000(3) 0.6013(6) 0.5793(4) 0.0265(17) Uani 1 1 d . . . C12 C 0.2240(3) 0.4998(6) 0.5505(4) 0.0246(16) Uani 1 1 d . . . C13 C 0.1839(4) 0.4262(7) 0.5148(5) 0.0289(18) Uani 1 1 d . . . C14 C 0.2002(4) 0.3195(7) 0.4962(4) 0.0273(17) Uani 1 1 d . . . C15 C 0.2576(4) 0.2881(7) 0.5158(4) 0.0268(17) Uani 1 1 d . . . C16 C 0.2727(4) 0.1736(7) 0.5344(5) 0.0292(18) Uani 1 1 d . . . C17 C 0.3258(4) 0.1752(6) 0.5846(5) 0.0279(18) Uani 1 1 d . . . C18 C 0.3318(4) 0.1024(7) 0.6373(5) 0.0279(18) Uani 1 1 d . . . C19 C 0.3675(3) 0.1286(7) 0.7067(4) 0.0262(17) Uani 1 1 d . . . C20 C 0.3713(3) 0.2544(6) 0.7160(4) 0.0249(16) Uani 1 1 d . . . C21 C 0.3696(3) 0.2964(7) 0.7778(4) 0.0250(16) Uani 1 1 d . . . C22 C 0.3670(3) 0.4125(7) 0.7904(4) 0.0265(17) Uani 1 1 d . . . C23 C 0.3483(4) 0.4356(7) 0.8539(4) 0.0273(17) Uani 1 1 d . . . C24 C 0.3052(4) 0.5422(7) 0.8493(5) 0.0305(18) Uani 1 1 d . . . C25 C 0.2945(4) 0.6041(7) 0.7824(4) 0.0270(17) Uani 1 1 d . . . C26 C 0.2344(4) 0.6334(6) 0.7617(5) 0.0272(18) Uani 1 1 d . . . C27 C 0.2091(4) 0.6486(6) 0.6950(5) 0.0273(18) Uani 1 1 d . . . C28 C 0.1515(4) 0.6056(7) 0.6697(5) 0.0293(18) Uani 1 1 d . . . C29 C 0.1461(4) 0.5659(7) 0.6034(5) 0.0284(18) Uani 1 1 d . . . C30 C 0.1112(4) 0.4768(7) 0.5797(5) 0.0301(18) Uani 1 1 d . . . C31 C 0.1194(4) 0.4230(7) 0.5156(5) 0.0286(18) Uani 1 1 d . . . C32 C 0.1078(4) 0.2966(7) 0.5133(5) 0.0288(18) Uani 1 1 d . . . C33 C 0.1542(4) 0.2408(7) 0.4948(4) 0.0284(17) Uani 1 1 d . . . C34 C 0.1678(4) 0.1298(7) 0.5133(5) 0.0303(18) Uani 1 1 d . . . C35 C 0.2287(4) 0.0965(7) 0.5345(5) 0.0288(18) Uani 1 1 d . . . C36 C 0.2340(4) 0.0205(6) 0.5879(5) 0.0281(18) Uani 1 1 d . . . C37 C 0.2846(3) 0.0271(6) 0.6396(5) 0.0281(18) Uani 1 1 d . . . C38 C 0.2795(3) 0.0149(6) 0.7046(4) 0.0252(16) Uani 1 1 d . . . C39 C 0.3312(3) 0.0644(6) 0.7545(4) 0.0251(16) Uani 1 1 d . . . C40 C 0.3104(3) 0.1400(7) 0.8030(4) 0.0252(16) Uani 1 1 d . . . C41 C 0.3396(3) 0.2391(7) 0.8227(4) 0.0263(17) Uani 1 1 d . . . C42 C 0.3194(3) 0.3227(7) 0.8610(4) 0.0260(16) Uani 1 1 d . . . C43 C 0.2659(4) 0.3127(7) 0.8729(4) 0.0272(17) Uani 1 1 d . . . C44 C 0.2267(4) 0.4082(7) 0.8687(4) 0.0278(17) Uani 1 1 d . . . C45 C 0.2427(4) 0.5107(7) 0.8507(4) 0.0277(17) Uani 1 1 d . . . C46 C 0.2027(4) 0.5777(7) 0.8041(5) 0.0277(18) Uani 1 1 d . . . C47 C 0.1464(4) 0.5412(7) 0.7788(5) 0.0274(18) Uani 1 1 d . . . C48 C 0.1201(4) 0.5545(6) 0.7105(5) 0.0281(18) Uani 1 1 d . . . C49 C 0.0864(3) 0.4569(7) 0.6871(4) 0.0267(17) Uani 1 1 d . . . C50 C 0.0809(3) 0.4186(7) 0.6235(5) 0.0275(18) Uani 1 1 d . . . C51 C 0.0684(3) 0.3007(7) 0.6131(5) 0.0291(18) Uani 1 1 d . . . C52 C 0.0809(3) 0.2435(7) 0.5569(5) 0.0287(17) Uani 1 1 d . . . C53 C 0.0933(4) 0.1297(7) 0.5755(5) 0.0304(18) Uani 1 1 d . . . C54 C 0.1362(4) 0.0746(7) 0.5556(5) 0.0308(19) Uani 1 1 d . . . C55 C 0.1781(4) 0.0046(6) 0.6024(5) 0.0284(18) Uani 1 1 d . . . C56 C 0.1743(3) -0.0051(6) 0.6657(5) 0.0268(17) Uani 1 1 d . . . C57 C 0.2253(3) 0.0025(7) 0.7176(4) 0.0264(17) Uani 1 1 d . . . C58 C 0.2104(4) 0.0638(7) 0.7726(4) 0.0274(17) Uani 1 1 d . . . C59 C 0.2533(3) 0.1291(7) 0.8155(4) 0.0267(17) Uani 1 1 d . . . C60 C 0.2316(3) 0.2147(7) 0.8487(4) 0.0246(16) Uani 1 1 d . . . C61 C 0.1719(3) 0.2486(6) 0.8294(4) 0.0265(17) Uani 1 1 d . . . C62 C 0.1687(4) 0.3677(7) 0.8416(4) 0.0266(17) Uani 1 1 d . . . C63 C 0.1294(3) 0.4328(7) 0.7983(5) 0.0293(18) Uani 1 1 d . . . C64 C 0.0914(3) 0.3806(7) 0.7415(5) 0.0285(18) Uani 1 1 d . . . C65 C 0.0904(4) 0.2639(7) 0.7314(5) 0.0293(18) Uani 1 1 d . . . C66 C 0.0725(3) 0.2284(7) 0.6648(5) 0.0271(17) Uani 1 1 d . . . C67 C 0.0762(3) 0.1077(7) 0.6419(5) 0.0295(18) Uani 1 1 d . . . C68 C 0.1215(3) 0.0326(7) 0.6922(5) 0.0294(18) Uani 1 1 d . . . C69 C 0.1522(3) 0.0931(7) 0.7545(5) 0.0274(17) Uani 1 1 d . . . C70 C 0.1323(3) 0.1948(7) 0.7778(4) 0.0267(17) Uani 1 1 d . . . C71 C 0.3713(4) 0.5970(7) 0.5934(5) 0.033(2) Uani 1 1 d . . . C72 C 0.4020(4) 0.5368(8) 0.5447(5) 0.036(2) Uani 1 1 d . . . C73 C 0.4351(4) 0.4251(8) 0.5645(5) 0.036(2) Uani 1 1 d . . . C74 C 0.4005(4) 0.3106(7) 0.5544(5) 0.0311(19) Uani 1 1 d . . . C75 C 0.1857(4) 0.6974(7) 0.5287(5) 0.0296(18) Uani 1 1 d . . . C76 C 0.1481(4) 0.6721(8) 0.4583(5) 0.036(2) Uani 1 1 d . . . C77 C 0.0875(4) 0.6134(8) 0.4490(5) 0.034(2) Uani 1 1 d . . . C78 C 0.0832(4) 0.4832(7) 0.4539(5) 0.0313(18) Uani 1 1 d . . . C79 C 0.4302(4) 0.0818(7) 0.7200(5) 0.0292(18) Uani 1 1 d . . . C80 C 0.4348(4) -0.0461(8) 0.7140(5) 0.036(2) Uani 1 1 d . . . C81 C 0.3980(4) -0.1096(8) 0.7551(6) 0.040(2) Uani 1 1 d . . . C82 C 0.3654(4) -0.0337(7) 0.7946(5) 0.0313(19) Uani 1 1 d . . . C83 C 0.4035(4) 0.4500(7) 0.9107(5) 0.0314(18) Uani 1 1 d . . . C84 C 0.4295(4) 0.5663(8) 0.9115(5) 0.037(2) Uani 1 1 d . . . C85 C 0.3904(4) 0.6541(8) 0.9333(6) 0.040(2) Uani 1 1 d . . . C86 C 0.3247(4) 0.6234(7) 0.9102(5) 0.036(2) Uani 1 1 d . . . C87 C 0.0130(4) 0.0596(8) 0.6277(5) 0.034(2) Uani 1 1 d . . . C88 C 0.0092(4) -0.0644(8) 0.6125(5) 0.037(2) Uani 1 1 d . . . C89 C 0.0505(4) -0.1392(8) 0.6629(6) 0.038(2) Uani 1 1 d . . . C90 C 0.0925(4) -0.0711(8) 0.7167(6) 0.037(2) 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 F71A 0.033(3) 0.033(3) 0.052(4) -0.002(2) 0.017(3) -0.008(2) F71B 0.044(3) 0.028(2) 0.046(4) 0.011(2) 0.022(3) 0.004(2) F72A 0.057(3) 0.039(3) 0.042(4) 0.011(2) 0.029(3) 0.010(2) F72B 0.055(3) 0.030(3) 0.073(5) 0.012(3) 0.043(3) 0.000(2) F73A 0.032(3) 0.036(3) 0.053(4) 0.003(2) 0.014(3) -0.001(2) F73B 0.050(3) 0.036(3) 0.072(5) 0.007(3) 0.044(3) 0.005(2) F74A 0.049(3) 0.037(3) 0.027(4) -0.001(2) 0.020(3) 0.004(2) F74B 0.034(3) 0.032(3) 0.050(4) 0.003(2) 0.020(3) 0.009(2) F75B 0.046(3) 0.026(2) 0.036(3) 0.003(2) 0.013(2) 0.009(2) F75A 0.037(3) 0.034(3) 0.045(4) 0.014(2) 0.015(2) -0.001(2) F76A 0.048(3) 0.038(3) 0.033(4) 0.007(2) 0.017(3) 0.009(2) F76B 0.050(3) 0.038(3) 0.037(4) 0.017(2) 0.012(3) 0.007(2) F77A 0.040(3) 0.035(3) 0.021(4) 0.009(2) 0.003(3) 0.010(2) F77B 0.037(3) 0.035(3) 0.029(3) 0.004(2) 0.008(2) 0.007(2) F77C 0.07(3) 0.07(3) 0.08(3) -0.002(19) 0.007(19) 0.005(19) F78A 0.032(2) 0.041(3) 0.035(4) 0.006(2) 0.002(2) 0.004(2) F78B 0.049(3) 0.042(3) 0.023(3) 0.002(2) 0.006(2) 0.008(2) F79A 0.028(2) 0.039(3) 0.038(4) 0.000(2) 0.004(2) -0.001(2) F79B 0.034(3) 0.041(3) 0.055(4) 0.016(3) 0.023(3) 0.006(2) F80A 0.033(3) 0.043(3) 0.065(5) 0.013(3) 0.016(3) 0.014(2) F80B 0.055(3) 0.040(3) 0.040(4) 0.002(2) 0.011(3) 0.011(2) F81A 0.043(3) 0.042(3) 0.064(5) 0.021(3) 0.019(3) 0.017(2) F81B 0.044(3) 0.030(3) 0.071(5) -0.009(3) 0.015(3) -0.003(2) F82A 0.033(3) 0.035(3) 0.052(4) 0.021(2) 0.011(3) 0.002(2) F82B 0.031(2) 0.042(3) 0.032(3) 0.006(2) 0.001(2) 0.001(2) F83A 0.031(2) 0.039(3) 0.035(4) 0.001(2) 0.001(2) 0.000(2) F83B 0.051(3) 0.039(3) 0.030(4) 0.004(2) 0.005(3) -0.003(2) F84A 0.036(3) 0.040(3) 0.061(5) 0.000(3) -0.001(3) -0.006(2) F84B 0.044(3) 0.039(3) 0.043(4) -0.001(2) 0.013(3) -0.008(2) F85A 0.049(3) 0.054(4) 0.029(4) -0.009(3) 0.001(3) -0.006(3) F85B 0.051(3) 0.027(3) 0.076(5) 0.003(3) 0.018(3) -0.002(2) F86A 0.044(3) 0.049(3) 0.037(4) -0.008(2) 0.016(3) -0.005(2) F86B 0.041(3) 0.032(3) 0.043(4) -0.011(2) 0.011(3) -0.003(2) F87A 0.034(3) 0.040(3) 0.038(4) -0.001(2) 0.012(2) -0.004(2) F87B 0.024(2) 0.030(2) 0.037(3) 0.001(2) 0.001(2) -0.0001(18) F88A 0.055(3) 0.046(3) 0.032(4) 0.002(2) 0.015(3) 0.005(3) F88B 0.026(2) 0.041(3) 0.087(5) 0.005(3) 0.013(3) -0.009(2) F89A 0.055(4) 0.054(4) 0.064(5) 0.018(3) 0.013(3) -0.023(3) F89B 0.044(3) 0.049(3) 0.055(5) -0.001(3) 0.014(3) 0.012(3) F90A 0.031(2) 0.024(2) 0.042(4) 0.007(2) 0.008(2) -0.0054(18) F90B 0.035(3) 0.048(3) 0.037(4) 0.005(2) 0.013(2) -0.009(2) C1 0.030(4) 0.026(4) 0.024(5) -0.002(3) 0.011(3) -0.001(3) C2 0.032(4) 0.019(3) 0.021(5) 0.003(3) 0.013(3) 0.001(3) C3 0.033(4) 0.023(4) 0.027(5) 0.006(3) 0.015(4) 0.002(3) C4 0.032(4) 0.023(4) 0.024(5) 0.001(3) 0.010(4) 0.001(3) C5 0.023(3) 0.026(4) 0.031(5) 0.006(3) 0.012(3) 0.002(3) C6 0.024(3) 0.024(4) 0.024(5) 0.003(3) 0.008(3) 0.000(3) C7 0.018(3) 0.035(4) 0.027(5) 0.003(3) 0.004(3) -0.003(3) C8 0.026(4) 0.022(4) 0.028(6) -0.001(3) 0.007(3) -0.005(3) C9 0.034(4) 0.016(3) 0.037(6) -0.003(3) 0.017(4) -0.006(3) C10 0.037(4) 0.019(3) 0.021(5) -0.001(3) 0.010(4) -0.005(3) C11 0.030(4) 0.023(4) 0.027(5) 0.003(3) 0.007(3) 0.002(3) C12 0.032(4) 0.021(3) 0.023(5) 0.002(3) 0.012(3) 0.000(3) C13 0.033(4) 0.026(4) 0.027(5) 0.003(3) 0.008(4) 0.005(3) C14 0.037(4) 0.029(4) 0.016(5) 0.002(3) 0.007(4) 0.001(3) C15 0.037(4) 0.032(4) 0.013(5) -0.001(3) 0.008(4) 0.002(3) C16 0.037(4) 0.028(4) 0.025(5) -0.001(3) 0.013(4) 0.003(3) C17 0.031(4) 0.022(4) 0.035(6) 0.002(3) 0.017(4) 0.007(3) C18 0.029(4) 0.023(4) 0.033(6) 0.001(3) 0.010(4) 0.001(3) C19 0.025(4) 0.029(4) 0.027(5) 0.000(3) 0.011(3) 0.002(3) C20 0.020(3) 0.026(4) 0.028(5) -0.001(3) 0.005(3) -0.001(3) C21 0.021(3) 0.029(4) 0.023(5) 0.004(3) 0.003(3) -0.002(3) C22 0.022(3) 0.038(4) 0.019(5) 0.000(3) 0.002(3) -0.005(3) C23 0.031(4) 0.031(4) 0.020(5) -0.003(3) 0.005(3) -0.004(3) C24 0.033(4) 0.032(4) 0.027(6) -0.006(3) 0.009(4) -0.006(3) C25 0.034(4) 0.025(4) 0.023(5) -0.008(3) 0.009(4) -0.007(3) C26 0.032(4) 0.022(4) 0.030(6) -0.005(3) 0.012(4) -0.001(3) C27 0.036(4) 0.017(3) 0.032(6) -0.002(3) 0.014(4) 0.002(3) C28 0.031(4) 0.022(4) 0.035(6) -0.002(3) 0.009(4) 0.004(3) C29 0.030(4) 0.025(4) 0.030(6) 0.006(3) 0.006(4) 0.004(3) C30 0.028(4) 0.027(4) 0.034(6) 0.007(3) 0.004(4) 0.006(3) C31 0.033(4) 0.023(4) 0.029(6) 0.004(3) 0.006(4) 0.002(3) C32 0.030(4) 0.027(4) 0.028(6) 0.001(3) 0.002(4) 0.002(3) C33 0.028(4) 0.031(4) 0.024(5) -0.006(3) 0.002(3) -0.001(3) C34 0.035(4) 0.031(4) 0.024(5) -0.008(3) 0.003(4) -0.001(3) C35 0.034(4) 0.026(4) 0.027(5) -0.004(3) 0.009(4) 0.002(3) C36 0.035(4) 0.019(3) 0.032(6) -0.001(3) 0.011(4) 0.002(3) C37 0.027(4) 0.018(3) 0.039(6) -0.001(3) 0.007(4) 0.002(3) C38 0.027(4) 0.021(3) 0.026(5) 0.002(3) 0.003(3) 0.002(3) C39 0.028(4) 0.026(4) 0.021(5) 0.001(3) 0.004(3) -0.002(3) C40 0.026(4) 0.027(4) 0.020(5) 0.008(3) 0.003(3) 0.000(3) C41 0.022(3) 0.029(4) 0.028(5) 0.005(3) 0.004(3) -0.001(3) C42 0.030(4) 0.028(4) 0.017(5) -0.001(3) 0.000(3) -0.005(3) C43 0.030(4) 0.032(4) 0.019(5) -0.002(3) 0.004(3) -0.002(3) C44 0.035(4) 0.037(4) 0.012(5) 0.001(3) 0.009(4) -0.002(3) C45 0.032(4) 0.031(4) 0.022(5) -0.004(3) 0.011(4) 0.000(3) C46 0.033(4) 0.025(4) 0.028(5) -0.005(3) 0.013(4) 0.002(3) C47 0.030(4) 0.024(4) 0.031(6) -0.003(3) 0.011(4) 0.002(3) C48 0.031(4) 0.020(3) 0.037(6) -0.001(3) 0.015(4) 0.004(3) C49 0.023(3) 0.033(4) 0.025(5) 0.005(3) 0.007(3) 0.003(3) C50 0.019(3) 0.030(4) 0.033(6) 0.007(3) 0.005(3) 0.004(3) C51 0.019(3) 0.036(4) 0.031(6) -0.002(3) 0.003(3) -0.004(3) C52 0.019(3) 0.032(4) 0.030(5) -0.002(3) -0.005(3) 0.000(3) C53 0.031(4) 0.027(4) 0.029(6) -0.001(3) 0.000(4) -0.004(3) C54 0.033(4) 0.027(4) 0.030(6) -0.005(3) 0.003(4) -0.006(3) C55 0.032(4) 0.021(4) 0.031(6) -0.005(3) 0.005(4) -0.001(3) C56 0.026(4) 0.020(3) 0.035(6) 0.000(3) 0.007(3) -0.003(3) C57 0.028(4) 0.025(4) 0.027(5) 0.004(3) 0.005(3) 0.000(3) C58 0.031(4) 0.029(4) 0.022(5) 0.006(3) 0.008(4) -0.003(3) C59 0.024(4) 0.033(4) 0.022(5) 0.009(3) 0.003(3) 0.000(3) C60 0.028(4) 0.033(4) 0.012(5) 0.005(3) 0.005(3) -0.006(3) C61 0.025(4) 0.026(4) 0.030(5) 0.003(3) 0.010(3) -0.002(3) C62 0.031(4) 0.031(4) 0.020(5) -0.002(3) 0.011(4) -0.002(3) C63 0.027(4) 0.030(4) 0.034(6) -0.001(3) 0.013(4) -0.002(3) C64 0.022(3) 0.032(4) 0.033(6) 0.001(3) 0.011(3) -0.001(3) C65 0.028(4) 0.031(4) 0.031(6) 0.004(3) 0.011(4) -0.002(3) C66 0.019(3) 0.028(4) 0.033(6) 0.002(3) 0.004(3) -0.002(3) C67 0.023(4) 0.029(4) 0.035(6) -0.001(3) 0.004(3) -0.004(3) C68 0.027(4) 0.027(4) 0.035(6) 0.002(3) 0.008(4) 0.002(3) C69 0.028(4) 0.029(4) 0.027(5) 0.007(3) 0.009(3) 0.001(3) C70 0.025(4) 0.029(4) 0.027(5) 0.004(3) 0.008(3) -0.006(3) C71 0.036(4) 0.029(4) 0.038(6) 0.008(3) 0.016(4) 0.003(3) C72 0.040(5) 0.035(5) 0.039(6) 0.010(4) 0.021(5) 0.002(4) C73 0.039(5) 0.034(5) 0.041(7) 0.008(4) 0.022(5) -0.001(3) C74 0.037(4) 0.034(4) 0.027(6) 0.006(3) 0.016(4) 0.006(3) C75 0.036(4) 0.024(4) 0.031(6) 0.004(3) 0.012(4) 0.005(3) C76 0.045(5) 0.032(4) 0.034(6) 0.011(4) 0.015(4) 0.007(4) C77 0.035(4) 0.038(5) 0.027(6) 0.005(4) 0.003(4) 0.004(3) C78 0.034(4) 0.034(4) 0.025(6) -0.002(3) 0.006(4) 0.004(3) C79 0.031(4) 0.031(4) 0.028(6) 0.003(3) 0.010(4) 0.002(3) C80 0.030(4) 0.038(5) 0.039(7) 0.000(4) 0.007(4) 0.008(3) C81 0.041(5) 0.031(4) 0.047(7) 0.000(4) 0.011(4) 0.005(4) C82 0.028(4) 0.029(4) 0.037(6) 0.007(3) 0.008(4) -0.003(3) C83 0.034(4) 0.034(4) 0.026(6) -0.006(3) 0.006(4) -0.004(3) C84 0.040(5) 0.036(5) 0.031(6) 0.005(4) -0.003(4) -0.010(4) C85 0.046(5) 0.033(5) 0.043(7) 0.000(4) 0.012(5) -0.006(4) C86 0.039(5) 0.028(4) 0.042(7) -0.006(4) 0.010(4) 0.000(3) C87 0.025(4) 0.038(5) 0.036(6) -0.001(4) 0.003(4) -0.005(3) C88 0.034(4) 0.033(5) 0.045(7) 0.000(4) 0.011(4) -0.003(3) C89 0.035(4) 0.033(4) 0.051(7) 0.008(4) 0.018(4) -0.004(3) C90 0.029(4) 0.035(5) 0.048(7) 0.009(4) 0.010(4) 0.000(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag F71A C71 1.360(12) . ? F71B C71 1.335(10) . ? F72A C72 1.351(13) . ? F72B C72 1.350(10) . ? F73A C73 1.324(13) . ? F73B C73 1.350(10) . ? F74A C74 1.351(12) . ? F74B C74 1.344(10) . ? F75B C75 1.361(9) . ? F75A C75 1.344(10) . ? F76A C76 1.355(11) . ? F76B C76 1.351(10) . ? F77A F77C 0.92(10) . ? F77A C77 1.362(12) . ? F77B C77 1.345(11) . ? F77C C77 1.75(10) . ? F78A C78 1.352(10) . ? F78B C78 1.348(10) . ? F79A C79 1.347(11) . ? F79B C79 1.353(10) . ? F80A C80 1.363(10) . ? F80B C80 1.314(12) . ? F81A C81 1.348(12) . ? F81B C81 1.359(12) . ? F82A C82 1.359(9) . ? F82B C82 1.351(11) . ? F83A C83 1.346(10) . ? F83B C83 1.366(11) . ? F84A C84 1.332(11) . ? F84B C84 1.329(12) . ? F85A C85 1.332(13) . ? F85B C85 1.338(11) . ? F86A C86 1.364(12) . ? F86B C86 1.367(11) . ? F87A C87 1.400(11) . ? F87B C87 1.343(11) . ? F88A C88 1.338(12) . ? F88B C88 1.358(10) . ? F89A C89 1.339(10) . ? F89B C89 1.319(11) . ? F90A C90 1.349(11) . ? F90B C90 1.396(11) . ? C1 C2 1.516(12) . ? C1 C9 1.524(11) . ? C1 C71 1.549(11) . ? C1 C6 1.550(11) . ? C2 C3 1.376(11) . ? C2 C12 1.437(11) . ? C3 C15 1.406(12) . ? C3 C4 1.542(12) . ? C4 C5 1.519(13) . ? C4 C17 1.542(11) . ? C4 C74 1.543(11) . ? C5 C6 1.394(11) . ? C5 C20 1.414(11) . ? C6 C7 1.409(12) . ? C7 C22 1.368(12) . ? C7 C8 1.458(11) . ? C8 C25 1.377(11) . ? C8 C9 1.437(14) . ? C9 C10 1.369(12) . ? C10 C27 1.420(11) . ? C10 C11 1.547(13) . ? C11 C12 1.522(11) . ? C11 C29 1.536(11) . ? C11 C75 1.542(11) . ? C12 C13 1.381(12) . ? C13 C14 1.411(11) . ? C13 C31 1.536(11) . ? C14 C15 1.382(12) . ? C14 C33 1.434(12) . ? C15 C16 1.445(12) . ? C16 C35 1.393(12) . ? C16 C17 1.441(13) . ? C17 C18 1.382(12) . ? C18 C37 1.446(11) . ? C18 C19 1.530(13) . ? C19 C20 1.516(11) . ? C19 C79 1.553(11) . ? C19 C39 1.650(11) . ? C20 C21 1.391(12) . ? C21 C22 1.416(12) . ? C21 C41 1.469(11) . ? C22 C23 1.515(11) . ? C23 C42 1.536(11) . ? C23 C83 1.560(13) . ? C23 C24 1.623(12) . ? C24 C45 1.537(11) . ? C24 C25 1.547(13) . ? C24 C86 1.580(13) . ? C25 C26 1.434(12) . ? C26 C27 1.393(14) . ? C26 C46 1.448(11) . ? C27 C28 1.441(12) . ? C28 C48 1.394(12) . ? C28 C29 1.439(13) . ? C29 C30 1.370(12) . ? C30 C50 1.463(12) . ? C30 C31 1.535(13) . ? C31 C32 1.534(11) . ? C31 C78 1.549(13) . ? C32 C52 1.381(13) . ? C32 C33 1.415(11) . ? C33 C34 1.398(12) . ? C34 C54 1.442(13) . ? C34 C35 1.464(12) . ? C35 C36 1.418(12) . ? C36 C37 1.419(13) . ? C36 C55 1.440(11) . ? C37 C38 1.395(12) . ? C38 C57 1.381(11) . ? C38 C39 1.533(11) . ? C39 C40 1.519(12) . ? C39 C82 1.555(12) . ? C40 C41 1.386(11) . ? C40 C59 1.446(11) . ? C41 C42 1.429(12) . ? C42 C43 1.354(11) . ? C43 C60 1.449(11) . ? C43 C44 1.462(12) . ? C44 C45 1.360(12) . ? C44 C62 1.446(12) . ? C45 C46 1.435(12) . ? C46 C47 1.388(12) . ? C47 C48 1.425(14) . ? C47 C63 1.442(11) . ? C48 C49 1.433(12) . ? C49 C50 1.380(13) . ? C49 C64 1.439(12) . ? C50 C51 1.446(12) . ? C51 C66 1.366(13) . ? C51 C52 1.445(13) . ? C52 C53 1.426(12) . ? C53 C54 1.355(13) . ? C53 C67 1.553(13) . ? C54 C55 1.479(12) . ? C55 C56 1.350(13) . ? C56 C57 1.428(12) . ? C56 C68 1.546(11) . ? C57 C58 1.470(12) . ? C58 C69 1.390(12) . ? C58 C59 1.422(12) . ? C59 C60 1.398(12) . ? C60 C61 1.439(11) . ? C61 C70 1.410(12) . ? C61 C62 1.450(11) . ? C62 C63 1.378(13) . ? C63 C64 1.454(13) . ? C64 C65 1.409(12) . ? C65 C66 1.420(14) . ? C65 C70 1.471(12) . ? C66 C67 1.528(12) . ? C67 C87 1.569(11) . ? C67 C68 1.595(12) . ? C68 C69 1.518(13) . ? C68 C90 1.561(12) . ? C69 C70 1.430(12) . ? C71 C72 1.557(13) . ? C72 C73 1.554(13) . ? C73 C74 1.583(13) . ? C75 C76 1.560(15) . ? C76 C77 1.572(13) . ? C77 C78 1.564(12) . ? C79 C80 1.538(12) . ? C80 C81 1.556(14) . ? C81 C82 1.545(13) . ? C83 C84 1.519(12) . ? C84 C85 1.538(14) . ? C85 C86 1.565(14) . ? C87 C88 1.513(13) . ? C88 C89 1.546(14) . ? C89 C90 1.547(15) . ? 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 F77C F77A C77 99(6) . . ? F77A F77C C77 50(5) . . ? C2 C1 C9 111.1(7) . . ? C2 C1 C71 112.7(7) . . ? C9 C1 C71 112.2(7) . . ? C2 C1 C6 108.2(6) . . ? C9 C1 C6 100.9(7) . . ? C71 C1 C6 111.1(7) . . ? C3 C2 C12 118.1(8) . . ? C3 C2 C1 117.7(7) . . ? C12 C2 C1 122.6(7) . . ? C2 C3 C15 121.9(8) . . ? C2 C3 C4 124.8(8) . . ? C15 C3 C4 109.6(7) . . ? C5 C4 C17 109.9(7) . . ? C5 C4 C3 109.1(6) . . ? C17 C4 C3 100.3(7) . . ? C5 C4 C74 115.2(7) . . ? C17 C4 C74 113.7(7) . . ? C3 C4 C74 107.5(7) . . ? C6 C5 C20 118.5(8) . . ? C6 C5 C4 116.0(7) . . ? C20 C5 C4 123.4(7) . . ? C5 C6 C7 121.8(7) . . ? C5 C6 C1 125.3(8) . . ? C7 C6 C1 109.1(7) . . ? C22 C7 C6 120.0(8) . . ? C22 C7 C8 121.7(7) . . ? C6 C7 C8 109.6(7) . . ? C25 C8 C9 122.6(8) . . ? C25 C8 C7 119.0(8) . . ? C9 C8 C7 107.8(7) . . ? C10 C9 C8 120.2(7) . . ? C10 C9 C1 123.8(8) . . ? C8 C9 C1 109.6(7) . . ? C9 C10 C27 117.8(9) . . ? C9 C10 C11 123.7(7) . . ? C27 C10 C11 110.4(7) . . ? C12 C11 C29 109.0(6) . . ? C12 C11 C75 111.5(7) . . ? C29 C11 C75 111.2(7) . . ? C12 C11 C10 110.3(7) . . ? C29 C11 C10 100.3(7) . . ? C75 C11 C10 114.0(7) . . ? C13 C12 C2 119.5(7) . . ? C13 C12 C11 116.5(7) . . ? C2 C12 C11 122.6(8) . . ? C12 C13 C14 121.7(8) . . ? C12 C13 C31 125.0(7) . . ? C14 C13 C31 108.5(7) . . ? C15 C14 C13 118.5(8) . . ? C15 C14 C33 121.4(8) . . ? C13 C14 C33 110.1(7) . . ? C14 C15 C3 120.3(8) . . ? C14 C15 C16 120.1(8) . . ? C3 C15 C16 110.2(8) . . ? C35 C16 C17 122.5(8) . . ? C35 C16 C15 119.2(8) . . ? C17 C16 C15 107.7(7) . . ? C18 C17 C16 118.8(7) . . ? C18 C17 C4 123.1(8) . . ? C16 C17 C4 109.7(7) . . ? C17 C18 C37 118.7(8) . . ? C17 C18 C19 123.8(7) . . ? C37 C18 C19 111.0(7) . . ? C20 C19 C18 109.1(7) . . ? C20 C19 C79 107.9(7) . . ? C18 C19 C79 113.2(7) . . ? C20 C19 C39 114.1(6) . . ? C18 C19 C39 103.0(6) . . ? C79 C19 C39 109.7(7) . . ? C21 C20 C5 118.6(7) . . ? C21 C20 C19 117.5(7) . . ? C5 C20 C19 122.9(8) . . ? C20 C21 C22 122.4(7) . . ? C20 C21 C41 123.0(7) . . ? C22 C21 C41 106.8(7) . . ? C7 C22 C21 118.3(8) . . ? C7 C22 C23 125.0(8) . . ? C21 C22 C23 112.0(7) . . ? C22 C23 C42 98.8(6) . . ? C22 C23 C83 108.7(7) . . ? C42 C23 C83 109.8(7) . . ? C22 C23 C24 113.6(7) . . ? C42 C23 C24 113.9(6) . . ? C83 C23 C24 111.5(7) . . ? C45 C24 C25 100.1(7) . . ? C45 C24 C86 103.9(7) . . ? C25 C24 C86 112.8(7) . . ? C45 C24 C23 114.0(7) . . ? C25 C24 C23 113.4(7) . . ? C86 C24 C23 111.7(7) . . ? C8 C25 C26 116.8(8) . . ? C8 C25 C24 125.3(8) . . ? C26 C25 C24 109.4(7) . . ? C27 C26 C25 120.1(7) . . ? C27 C26 C46 120.2(8) . . ? C25 C26 C46 109.0(8) . . ? C26 C27 C10 122.1(8) . . ? C26 C27 C28 118.3(8) . . ? C10 C27 C28 108.2(8) . . ? C48 C28 C29 120.0(8) . . ? C48 C28 C27 121.9(9) . . ? C29 C28 C27 109.5(7) . . ? C30 C29 C28 121.0(8) . . ? C30 C29 C11 125.2(8) . . ? C28 C29 C11 109.2(7) . . ? C29 C30 C50 119.2(9) . . ? C29 C30 C31 116.8(8) . . ? C50 C30 C31 121.7(8) . . ? C32 C31 C30 112.4(7) . . ? C32 C31 C13 101.3(6) . . ? C30 C31 C13 109.1(7) . . ? C32 C31 C78 111.7(7) . . ? C30 C31 C78 111.7(6) . . ? C13 C31 C78 110.1(7) . . ? C52 C32 C33 118.1(8) . . ? C52 C32 C31 122.6(8) . . ? C33 C32 C31 109.1(7) . . ? C34 C33 C32 121.0(8) . . ? C34 C33 C14 119.4(8) . . ? C32 C33 C14 108.8(7) . . ? C33 C34 C54 118.9(8) . . ? C33 C34 C35 119.3(8) . . ? C54 C34 C35 107.9(8) . . ? C16 C35 C36 119.6(8) . . ? C16 C35 C34 120.4(8) . . ? C36 C35 C34 108.3(7) . . ? C35 C36 C37 117.9(7) . . ? C35 C36 C55 109.3(7) . . ? C37 C36 C55 120.5(8) . . ? C38 C37 C36 119.0(7) . . ? C38 C37 C18 109.9(8) . . ? C36 C37 C18 122.3(8) . . ? C57 C38 C37 119.7(8) . . ? C57 C38 C39 122.9(8) . . ? C37 C38 C39 112.5(7) . . ? C40 C39 C38 110.4(7) . . ? C40 C39 C82 107.5(7) . . ? C38 C39 C82 108.1(6) . . ? C40 C39 C19 114.9(6) . . ? C38 C39 C19 102.5(7) . . ? C82 C39 C19 113.2(6) . . ? C41 C40 C59 116.7(7) . . ? C41 C40 C39 119.2(7) . . ? C59 C40 C39 121.9(7) . . ? C40 C41 C42 123.7(7) . . ? C40 C41 C21 119.4(8) . . ? C42 C41 C21 107.8(7) . . ? C43 C42 C41 119.3(7) . . ? C43 C42 C23 123.6(7) . . ? C41 C42 C23 110.2(7) . . ? C42 C43 C60 118.9(7) . . ? C42 C43 C44 122.1(8) . . ? C60 C43 C44 108.2(7) . . ? C45 C44 C62 119.6(8) . . ? C45 C44 C43 120.4(7) . . ? C62 C44 C43 107.3(7) . . ? C44 C45 C46 120.5(8) . . ? C44 C45 C24 123.8(8) . . ? C46 C45 C24 109.9(7) . . ? C47 C46 C45 120.6(8) . . ? C47 C46 C26 120.2(9) . . ? C45 C46 C26 108.2(7) . . ? C46 C47 C48 120.4(8) . . ? C46 C47 C63 118.8(8) . . ? C48 C47 C63 107.2(8) . . ? C28 C48 C47 119.0(8) . . ? C28 C48 C49 118.9(8) . . ? C47 C48 C49 109.2(7) . . ? C50 C49 C48 121.2(7) . . ? C50 C49 C64 121.3(8) . . ? C48 C49 C64 108.1(8) . . ? C49 C50 C51 116.0(8) . . ? C49 C50 C30 119.5(8) . . ? C51 C50 C30 118.9(8) . . ? C66 C51 C52 110.5(8) . . ? C66 C51 C50 121.6(9) . . ? C52 C51 C50 120.6(8) . . ? C32 C52 C53 121.2(8) . . ? C32 C52 C51 122.0(8) . . ? C53 C52 C51 107.4(8) . . ? C54 C53 C52 120.2(8) . . ? C54 C53 C67 124.1(8) . . ? C52 C53 C67 108.8(8) . . ? C53 C54 C34 119.9(8) . . ? C53 C54 C55 120.7(8) . . ? C34 C54 C55 107.3(7) . . ? C56 C55 C36 119.3(8) . . ? C56 C55 C54 120.4(7) . . ? C36 C55 C54 107.3(7) . . ? C55 C56 C57 119.9(7) . . ? C55 C56 C68 124.5(8) . . ? C57 C56 C68 109.0(7) . . ? C38 C57 C56 121.5(8) . . ? C38 C57 C58 120.1(8) . . ? C56 C57 C58 107.9(7) . . ? C69 C58 C59 123.6(8) . . ? C69 C58 C57 108.5(8) . . ? C59 C58 C57 119.9(7) . . ? C60 C59 C58 115.0(7) . . ? C60 C59 C40 119.4(8) . . ? C58 C59 C40 120.0(8) . . ? C59 C60 C61 121.2(8) . . ? C59 C60 C43 121.5(7) . . ? C61 C60 C43 107.9(7) . . ? C70 C61 C60 121.7(7) . . ? C70 C61 C62 121.9(8) . . ? C60 C61 C62 108.4(7) . . ? C63 C62 C44 120.4(8) . . ? C63 C62 C61 119.7(8) . . ? C44 C62 C61 108.2(7) . . ? C62 C63 C47 120.1(8) . . ? C62 C63 C64 119.3(8) . . ? C47 C63 C64 108.5(8) . . ? C65 C64 C49 120.9(8) . . ? C65 C64 C63 122.2(8) . . ? C49 C64 C63 107.0(7) . . ? C64 C65 C66 115.6(8) . . ? C64 C65 C70 118.1(8) . . ? C66 C65 C70 118.7(8) . . ? C51 C66 C65 122.2(8) . . ? C51 C66 C67 110.4(8) . . ? C65 C66 C67 124.2(8) . . ? C66 C67 C53 99.5(7) . . ? C66 C67 C87 106.4(7) . . ? C53 C67 C87 109.3(7) . . ? C66 C67 C68 113.9(7) . . ? C53 C67 C68 113.9(7) . . ? C87 C67 C68 112.8(7) . . ? C69 C68 C56 100.2(6) . . ? C69 C68 C90 105.0(7) . . ? C56 C68 C90 110.0(7) . . ? C69 C68 C67 114.3(7) . . ? C56 C68 C67 114.1(7) . . ? C90 C68 C67 112.3(7) . . ? C58 C69 C70 120.5(8) . . ? C58 C69 C68 111.2(7) . . ? C70 C69 C68 124.4(7) . . ? C61 C70 C69 115.6(7) . . ? C61 C70 C65 118.5(7) . . ? C69 C70 C65 118.7(8) . . ? F71B C71 F71A 107.0(7) . . ? F71B C71 C1 108.9(7) . . ? F71A C71 C1 107.7(7) . . ? F71B C71 C72 106.4(7) . . ? F71A C71 C72 107.9(7) . . ? C1 C71 C72 118.3(7) . . ? F72B C72 F72A 107.9(7) . . ? F72B C72 C73 105.6(7) . . ? F72A C72 C73 109.8(8) . . ? F72B C72 C71 104.3(8) . . ? F72A C72 C71 108.0(8) . . ? C73 C72 C71 120.5(8) . . ? F73A C73 F73B 109.6(8) . . ? F73A C73 C72 109.1(8) . . ? F73B C73 C72 105.7(7) . . ? F73A C73 C74 109.2(7) . . ? F73B C73 C74 103.2(7) . . ? C72 C73 C74 119.5(8) . . ? F74B C74 F74A 108.1(7) . . ? F74B C74 C4 111.0(7) . . ? F74A C74 C4 108.5(7) . . ? F74B C74 C73 103.1(7) . . ? F74A C74 C73 107.7(7) . . ? C4 C74 C73 118.1(7) . . ? F75A C75 F75B 106.9(7) . . ? F75A C75 C11 109.9(7) . . ? F75B C75 C11 108.1(7) . . ? F75A C75 C76 105.4(7) . . ? F75B C75 C76 106.7(7) . . ? C11 C75 C76 119.1(7) . . ? F76B C76 F76A 107.1(7) . . ? F76B C76 C75 104.7(8) . . ? F76A C76 C75 109.6(8) . . ? F76B C76 C77 106.4(8) . . ? F76A C76 C77 107.7(8) . . ? C75 C76 C77 120.6(8) . . ? F77B C77 F77A 107.9(7) . . ? F77B C77 C78 109.6(7) . . ? F77A C77 C78 105.0(8) . . ? F77B C77 C76 107.6(8) . . ? F77A C77 C76 105.6(7) . . ? C78 C77 C76 120.5(7) . . ? F77B C77 F77C 85(3) . . ? F77A C77 F77C 31(3) . . ? C78 C77 F77C 94(3) . . ? C76 C77 F77C 134(3) . . ? F78B C78 F78A 107.8(7) . . ? F78B C78 C31 108.5(7) . . ? F78A C78 C31 108.7(7) . . ? F78B C78 C77 107.4(7) . . ? F78A C78 C77 105.1(7) . . ? C31 C78 C77 118.9(8) . . ? F79A C79 F79B 106.3(7) . . ? F79A C79 C80 109.5(7) . . ? F79B C79 C80 107.0(7) . . ? F79A C79 C19 110.0(7) . . ? F79B C79 C19 108.4(7) . . ? C80 C79 C19 115.2(7) . . ? F80B C80 F80A 108.1(7) . . ? F80B C80 C79 109.1(8) . . ? F80A C80 C79 107.9(8) . . ? F80B C80 C81 110.5(8) . . ? F80A C80 C81 108.8(8) . . ? C79 C80 C81 112.4(7) . . ? F81A C81 F81B 107.1(8) . . ? F81A C81 C82 109.6(9) . . ? F81B C81 C82 106.7(7) . . ? F81A C81 C80 110.2(8) . . ? F81B C81 C80 108.0(9) . . ? C82 C81 C80 114.8(7) . . ? F82B C82 F82A 105.8(7) . . ? F82B C82 C81 107.9(7) . . ? F82A C82 C81 107.8(7) . . ? F82B C82 C39 111.8(7) . . ? F82A C82 C39 108.2(6) . . ? C81 C82 C39 114.8(8) . . ? F83A C83 F83B 105.9(7) . . ? F83A C83 C84 110.5(7) . . ? F83B C83 C84 108.1(7) . . ? F83A C83 C23 109.4(7) . . ? F83B C83 C23 110.7(7) . . ? C84 C83 C23 112.1(8) . . ? F84B C84 F84A 108.1(8) . . ? F84B C84 C83 108.4(8) . . ? F84A C84 C83 111.1(8) . . ? F84B C84 C85 108.9(8) . . ? F84A C84 C85 109.4(9) . . ? C83 C84 C85 110.8(8) . . ? F85A C85 F85B 108.8(8) . . ? F85A C85 C84 109.8(9) . . ? F85B C85 C84 108.6(8) . . ? F85A C85 C86 108.9(8) . . ? F85B C85 C86 108.6(9) . . ? C84 C85 C86 112.0(8) . . ? F86A C86 F86B 105.8(7) . . ? F86A C86 C85 106.9(9) . . ? F86B C86 C85 108.5(7) . . ? F86A C86 C24 108.9(7) . . ? F86B C86 C24 107.5(8) . . ? C85 C86 C24 118.6(8) . . ? F87B C87 F87A 105.3(7) . . ? F87B C87 C88 109.6(8) . . ? F87A C87 C88 107.8(7) . . ? F87B C87 C67 109.1(7) . . ? F87A C87 C67 110.7(8) . . ? C88 C87 C67 114.0(7) . . ? F88A C88 F88B 109.2(9) . . ? F88A C88 C87 105.7(8) . . ? F88B C88 C87 108.1(7) . . ? F88A C88 C89 109.8(8) . . ? F88B C88 C89 108.7(7) . . ? C87 C88 C89 115.2(9) . . ? F89B C89 F89A 110.1(8) . . ? F89B C89 C88 108.6(9) . . ? F89A C89 C88 110.5(8) . . ? F89B C89 C90 105.8(8) . . ? F89A C89 C90 108.8(9) . . ? C88 C89 C90 112.9(8) . . ? F90A C90 F90B 106.2(8) . . ? F90A C90 C89 107.5(8) . . ? F90B C90 C89 106.5(7) . . ? F90A C90 C68 109.7(7) . . ? F90B C90 C68 110.4(7) . . ? C89 C90 C68 116.0(8) . . ? _diffrn_measured_fraction_theta_max 0.765 _diffrn_reflns_theta_full 32.60 _diffrn_measured_fraction_theta_full 0.885 _refine_diff_density_max 0.765 _refine_diff_density_min -0.582 _refine_diff_density_rms 0.111 # Attachment '- C70GE2P6.CIF' data_c70ge2p6 _database_code_depnum_ccdc_archive 'CCDC 746548' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C80 H14 F8' _chemical_formula_weight 1126.91 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 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 21.4945(3) _cell_length_b 10.1855(4) _cell_length_c 20.2452(7) _cell_angle_alpha 90.00 _cell_angle_beta 107.742(3) _cell_angle_gamma 90.00 _cell_volume 4221.5(2) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 25000 _cell_measurement_theta_min 5 _cell_measurement_theta_max 31 _exptl_crystal_description block _exptl_crystal_colour black _exptl_crystal_size_max 0.03 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.773 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2264 _exptl_absorpt_coefficient_mu 0.127 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.90500 _diffrn_radiation_type synchrotron _diffrn_radiation_source 'BL14.2, PSF, BESSY, Berlin, Germany' _diffrn_radiation_monochromator Cu(113) _diffrn_measurement_device_type MAR225 _diffrn_measurement_method CCD _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 36731 _diffrn_reflns_av_R_equivalents 0.0520 _diffrn_reflns_av_sigmaI/netI 0.0301 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 2.88 _diffrn_reflns_theta_max 33.96 _reflns_number_total 7441 _reflns_number_gt 6678 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0800P)^2^+14.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7441 _refine_ls_number_parameters 795 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0929 _refine_ls_R_factor_gt 0.0873 _refine_ls_wR_factor_ref 0.2315 _refine_ls_wR_factor_gt 0.2291 _refine_ls_goodness_of_fit_ref 1.088 _refine_ls_restrained_S_all 1.088 _refine_ls_shift/su_max 0.009 _refine_ls_shift/su_mean 0.001 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 F71 F 0.88486(12) 0.0714(3) 0.52844(13) 0.0470(6) Uani 1 1 d . . . F71A F 0.94943(12) -0.0065(2) 0.62570(14) 0.0452(6) Uani 1 1 d . . . F72 F 1.01812(13) 0.1276(3) 0.56705(16) 0.0532(7) Uani 1 1 d . . . F72A F 0.94589(14) 0.2871(3) 0.53872(15) 0.0546(7) Uani 1 1 d . . . F73 F 0.99604(13) 0.4012(3) 0.64675(16) 0.0538(7) Uani 1 1 d . . . F73A F 1.07474(12) 0.2555(3) 0.67170(15) 0.0497(7) Uani 1 1 d . . . F74 F 1.01267(11) 0.1066(3) 0.73682(14) 0.0446(6) Uani 1 1 d . . . F74A F 1.01742(12) 0.3092(3) 0.77162(15) 0.0509(7) Uani 1 1 d . . . C1 C 0.7687(2) 0.0556(5) 0.5837(3) 0.0453(11) Uani 1 1 d . . . C2 C 0.7121(2) -0.0117(5) 0.5877(3) 0.0507(12) Uani 1 1 d . . . C3 C 0.6514(2) 0.0350(6) 0.5443(3) 0.0554(14) Uani 1 1 d . . . C4 C 0.6472(2) 0.1599(7) 0.5096(2) 0.0565(14) Uani 1 1 d . . . C5 C 0.7028(2) 0.2390(6) 0.5183(2) 0.0476(12) Uani 1 1 d . . . C6 C 0.7645(2) 0.1791(5) 0.5495(2) 0.0442(11) Uani 1 1 d . . . C7 C 0.8218(2) 0.2516(4) 0.5832(2) 0.0369(9) Uani 1 1 d . . . C8 C 0.87332(19) 0.1633(4) 0.6323(2) 0.0353(9) Uani 1 1 d . . . C9 C 0.8294(2) 0.0497(4) 0.6401(2) 0.0390(10) Uani 1 1 d . . . C10 C 0.8309(2) -0.0071(4) 0.7002(3) 0.0457(11) Uani 1 1 d . . . C11 C 0.7723(2) -0.0676(4) 0.7086(3) 0.0516(13) Uani 1 1 d . . . C12 C 0.7144(2) -0.0755(4) 0.6528(3) 0.0550(14) Uani 1 1 d . . . C13 C 0.6551(3) -0.0866(4) 0.6704(4) 0.0588(15) Uani 1 1 d . . . C14 C 0.5932(2) -0.0444(5) 0.6223(4) 0.0598(15) Uani 1 1 d . . . C15 C 0.5916(2) 0.0145(6) 0.5605(3) 0.0592(15) Uani 1 1 d . . . C16 C 0.5494(2) 0.1274(6) 0.5356(3) 0.0577(14) Uani 1 1 d . . . C17 C 0.5844(2) 0.2178(7) 0.5051(2) 0.0567(14) Uani 1 1 d . . . C18 C 0.5797(2) 0.3497(7) 0.5134(2) 0.0587(15) Uani 1 1 d . . . C19 C 0.6364(2) 0.4333(6) 0.5262(3) 0.0538(13) Uani 1 1 d . . . C20 C 0.6978(2) 0.3799(6) 0.5260(2) 0.0517(13) Uani 1 1 d . . . C21 C 0.7540(2) 0.4480(5) 0.5657(3) 0.0492(12) Uani 1 1 d . . . C22 C 0.8168(2) 0.3835(5) 0.5920(2) 0.0430(10) Uani 1 1 d . . . C23 C 0.8527(2) 0.4458(4) 0.6583(3) 0.0453(11) Uani 1 1 d . . . C24 C 0.8909(2) 0.3742(4) 0.7113(3) 0.0419(10) Uani 1 1 d . . . C25 C 0.91220(19) 0.2321(4) 0.7040(2) 0.0370(9) Uani 1 1 d . . . C26 C 0.89848(19) 0.1713(5) 0.7680(2) 0.0417(10) Uani 1 1 d . . . C27 C 0.8665(2) 0.0548(5) 0.7665(3) 0.0446(11) Uani 1 1 d . . . C28 C 0.8282(2) 0.0327(5) 0.8135(3) 0.0538(13) Uani 1 1 d . . . C29 C 0.7708(3) -0.0432(5) 0.7765(3) 0.0553(14) Uani 1 1 d . . . C30 C 0.7109(3) -0.0272(5) 0.7923(3) 0.0556(14) Uani 1 1 d . . . C31 C 0.6538(3) -0.0628(5) 0.7388(3) 0.0577(14) Uani 1 1 d . . . C32 C 0.5906(2) -0.0066(5) 0.7343(3) 0.0527(13) Uani 1 1 d . . . C33 C 0.5528(2) 0.0037(5) 0.6620(3) 0.0563(14) Uani 1 1 d . . . C34 C 0.5122(2) 0.1119(5) 0.6387(3) 0.0494(12) Uani 1 1 d . . . C35 C 0.5106(2) 0.1748(6) 0.5749(3) 0.0526(13) Uani 1 1 d . . . C36 C 0.5053(2) 0.3143(5) 0.5826(3) 0.0472(11) Uani 1 1 d . . . C37 C 0.5391(2) 0.4013(6) 0.5533(3) 0.0517(13) Uani 1 1 d . . . C38 C 0.5724(2) 0.5132(5) 0.5911(3) 0.0498(12) Uani 1 1 d . . . C39 C 0.6327(2) 0.5330(5) 0.5744(3) 0.0542(13) Uani 1 1 d . . . C40 C 0.6893(3) 0.5833(5) 0.6235(3) 0.0558(14) Uani 1 1 d . . . C41 C 0.7505(2) 0.5477(5) 0.6137(3) 0.0522(13) Uani 1 1 d . . . C42 C 0.8100(2) 0.5464(4) 0.6707(3) 0.0527(13) Uani 1 1 d . . . C43 C 0.8083(2) 0.5711(5) 0.7372(3) 0.0553(14) Uani 1 1 d . . . C44 C 0.8481(2) 0.4947(5) 0.7933(3) 0.0542(13) Uani 1 1 d . . . C45 C 0.8878(2) 0.3954(5) 0.7807(3) 0.0497(12) Uani 1 1 d . . . C46 C 0.8925(2) 0.2724(5) 0.8152(3) 0.0477(11) Uani 1 1 d . . . C47 C 0.8569(2) 0.2505(6) 0.8608(2) 0.0523(13) Uani 1 1 d . . . C48 C 0.8243(2) 0.1289(6) 0.8602(2) 0.0525(13) Uani 1 1 d . . . C49 C 0.7621(2) 0.1547(6) 0.8729(2) 0.0559(14) Uani 1 1 d . . . C50 C 0.7067(3) 0.0747(6) 0.8415(3) 0.0566(14) Uani 1 1 d . . . C51 C 0.6450(2) 0.1353(6) 0.8337(3) 0.0516(13) Uani 1 1 d . . . C52 C 0.5865(2) 0.0905(5) 0.7806(3) 0.0516(12) Uani 1 1 d . . . C53 C 0.5443(2) 0.2022(5) 0.7573(3) 0.0445(11) Uani 1 1 d . . . C54 C 0.50801(19) 0.2131(5) 0.6875(3) 0.0441(11) Uani 1 1 d . . . C55 C 0.50369(19) 0.3375(5) 0.6534(2) 0.0437(11) Uani 1 1 d . . . C56 C 0.5356(2) 0.4460(5) 0.6889(3) 0.0426(10) Uani 1 1 d . . . C57 C 0.5705(2) 0.5347(5) 0.6575(3) 0.0479(11) Uani 1 1 d . . . C58 C 0.6292(2) 0.5788(4) 0.7109(3) 0.0506(12) Uani 1 1 d . . . C59 C 0.6877(2) 0.6069(4) 0.6942(3) 0.0541(13) Uani 1 1 d . . . C60 C 0.7464(2) 0.5974(5) 0.7496(3) 0.0559(14) Uani 1 1 d . . . C61 C 0.7476(2) 0.5366(5) 0.8128(3) 0.0541(13) Uani 1 1 d . . . C62 C 0.8106(2) 0.4710(6) 0.8406(3) 0.0559(14) Uani 1 1 d . . . C63 C 0.8148(2) 0.3536(7) 0.8733(3) 0.0555(14) Uani 1 1 d . . . C64 C 0.7572(2) 0.2924(7) 0.8809(2) 0.0561(14) Uani 1 1 d . . . C65 C 0.6949(2) 0.3569(6) 0.8588(2) 0.0501(12) Uani 1 1 d . . . C66 C 0.6399(2) 0.2728(5) 0.8423(2) 0.0471(11) Uani 1 1 d . . . C67 C 0.5775(2) 0.3159(5) 0.7947(2) 0.0412(10) Uani 1 1 d . . . C68 C 0.5735(2) 0.4348(5) 0.7614(2) 0.0419(10) Uani 1 1 d . . . C69 C 0.6303(2) 0.5175(5) 0.7735(3) 0.0476(12) Uani 1 1 d . . . C70 C 0.6903(2) 0.4822(5) 0.8234(3) 0.0507(12) Uani 1 1 d . . . C71 C 0.9203(2) 0.1061(4) 0.5940(2) 0.0407(10) Uani 1 1 d . . . C72 C 0.9748(2) 0.1983(5) 0.5884(3) 0.0442(10) Uani 1 1 d . . . C73 C 1.0098(2) 0.2717(5) 0.6562(3) 0.0443(11) Uani 1 1 d . . . C74 C 0.9879(2) 0.2299(4) 0.7174(2) 0.0417(10) Uani 1 1 d . . . C75 C 1.0297(2) 0.3418(5) 0.4379(3) 0.0514(12) Uani 1 1 d . . . H75A H 1.0362 0.3534 0.3924 0.077 Uiso 1 1 calc R . . H75B H 0.9960 0.4028 0.4425 0.077 Uiso 1 1 calc R . . H75C H 1.0159 0.2514 0.4424 0.077 Uiso 1 1 calc R . . C76 C 1.0932(2) 0.3695(5) 0.4943(2) 0.0429(10) Uani 1 1 d . . . H76A H 1.1067 0.4611 0.4898 0.052 Uiso 1 1 calc R . . H76B H 1.0860 0.3607 0.5402 0.052 Uiso 1 1 calc R . . C77 C 1.1476(2) 0.2776(4) 0.4913(3) 0.0435(10) Uani 1 1 d . . . H77A H 1.1528 0.2829 0.4444 0.052 Uiso 1 1 calc R . . H77B H 1.1346 0.1865 0.4980 0.052 Uiso 1 1 calc R . . C78 C 1.2134(2) 0.3058(4) 0.5446(2) 0.0385(9) Uani 1 1 d . . . H78A H 1.2244 0.3995 0.5415 0.046 Uiso 1 1 calc R . . H78B H 1.2098 0.2904 0.5916 0.046 Uiso 1 1 calc R . . C79 C 1.2682(2) 0.2223(4) 0.5351(2) 0.0417(10) Uani 1 1 d . . . H79A H 1.2681 0.2295 0.4863 0.050 Uiso 1 1 calc R . . H79B H 1.2595 0.1294 0.5437 0.050 Uiso 1 1 calc R . . C80 C 1.3356(2) 0.2584(4) 0.5820(3) 0.0434(10) Uani 1 1 d . . . H80A H 1.3452 0.3498 0.5735 0.065 Uiso 1 1 calc R . . H80B H 1.3682 0.2006 0.5723 0.065 Uiso 1 1 calc R . . H80C H 1.3370 0.2482 0.6306 0.065 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 F71 0.0436(13) 0.0607(17) 0.0405(15) -0.0127(12) 0.0183(11) 0.0000(12) F71A 0.0494(14) 0.0388(13) 0.0537(17) 0.0006(11) 0.0252(12) 0.0077(11) F72 0.0433(14) 0.0604(17) 0.0666(19) -0.0054(14) 0.0324(13) 0.0054(12) F72A 0.0616(17) 0.0575(17) 0.0472(17) 0.0161(13) 0.0204(13) 0.0046(13) F73 0.0521(15) 0.0375(14) 0.074(2) 0.0048(13) 0.0225(14) 0.0003(11) F73A 0.0324(12) 0.0585(17) 0.0624(18) 0.0033(13) 0.0206(12) 0.0020(11) F74 0.0389(13) 0.0433(14) 0.0511(16) 0.0078(12) 0.0132(11) 0.0070(11) F74A 0.0341(13) 0.0620(17) 0.0552(17) -0.0150(14) 0.0116(11) -0.0037(12) C1 0.038(2) 0.054(3) 0.050(3) -0.023(2) 0.022(2) -0.0026(19) C2 0.046(2) 0.043(2) 0.068(3) -0.029(2) 0.024(2) -0.009(2) C3 0.039(2) 0.071(4) 0.057(3) -0.041(3) 0.016(2) -0.010(2) C4 0.036(2) 0.102(5) 0.031(3) -0.022(3) 0.0092(19) 0.000(3) C5 0.040(2) 0.085(4) 0.019(2) -0.003(2) 0.0105(17) 0.002(2) C6 0.037(2) 0.068(3) 0.031(2) -0.013(2) 0.0164(18) 0.002(2) C7 0.039(2) 0.048(2) 0.029(2) 0.0019(18) 0.0185(17) 0.0025(18) C8 0.035(2) 0.040(2) 0.034(2) -0.0036(17) 0.0154(17) -0.0009(17) C9 0.038(2) 0.032(2) 0.052(3) -0.0111(19) 0.0202(19) -0.0005(16) C10 0.042(2) 0.034(2) 0.066(3) 0.003(2) 0.024(2) 0.0085(18) C11 0.052(3) 0.025(2) 0.088(4) 0.006(2) 0.035(3) 0.0075(18) C12 0.053(3) 0.027(2) 0.094(4) -0.013(2) 0.036(3) -0.0028(19) C13 0.058(3) 0.023(2) 0.108(5) -0.008(2) 0.043(3) -0.0085(19) C14 0.045(3) 0.044(3) 0.096(5) -0.028(3) 0.031(3) -0.018(2) C15 0.041(2) 0.065(3) 0.073(4) -0.042(3) 0.018(2) -0.019(2) C16 0.031(2) 0.092(4) 0.046(3) -0.029(3) 0.005(2) -0.006(2) C17 0.036(2) 0.101(5) 0.030(3) -0.017(3) 0.0043(19) 0.002(3) C18 0.037(2) 0.108(5) 0.029(3) 0.012(3) 0.0070(19) 0.017(3) C19 0.051(3) 0.078(4) 0.033(3) 0.030(2) 0.015(2) 0.016(2) C20 0.046(2) 0.083(4) 0.030(2) 0.027(2) 0.017(2) 0.013(2) C21 0.050(3) 0.053(3) 0.053(3) 0.025(2) 0.029(2) 0.006(2) C22 0.040(2) 0.052(3) 0.044(3) 0.016(2) 0.024(2) 0.0045(19) C23 0.042(2) 0.032(2) 0.069(3) 0.002(2) 0.029(2) -0.0067(18) C24 0.032(2) 0.042(2) 0.053(3) -0.008(2) 0.0161(19) -0.0066(18) C25 0.034(2) 0.038(2) 0.041(2) -0.0032(18) 0.0137(17) 0.0006(16) C26 0.0280(19) 0.060(3) 0.036(2) -0.001(2) 0.0079(17) 0.0092(18) C27 0.037(2) 0.050(3) 0.048(3) 0.016(2) 0.016(2) 0.0175(19) C28 0.048(3) 0.064(3) 0.055(3) 0.030(3) 0.024(2) 0.025(2) C29 0.055(3) 0.040(2) 0.079(4) 0.030(3) 0.034(3) 0.017(2) C30 0.055(3) 0.046(3) 0.076(4) 0.032(3) 0.035(3) 0.014(2) C31 0.059(3) 0.031(2) 0.096(4) 0.015(3) 0.043(3) -0.001(2) C32 0.048(3) 0.037(2) 0.085(4) 0.013(2) 0.038(3) -0.0039(19) C33 0.045(3) 0.038(2) 0.094(4) -0.017(3) 0.034(3) -0.018(2) C34 0.029(2) 0.052(3) 0.069(3) -0.011(2) 0.017(2) -0.0101(19) C35 0.026(2) 0.076(3) 0.052(3) -0.018(3) 0.0056(19) -0.007(2) C36 0.0267(19) 0.068(3) 0.043(3) -0.002(2) 0.0043(18) 0.006(2) C37 0.036(2) 0.077(4) 0.040(3) 0.019(2) 0.0086(19) 0.019(2) C38 0.045(2) 0.051(3) 0.054(3) 0.025(2) 0.015(2) 0.021(2) C39 0.052(3) 0.054(3) 0.061(3) 0.035(3) 0.024(2) 0.020(2) C40 0.057(3) 0.034(2) 0.085(4) 0.024(2) 0.034(3) 0.008(2) C41 0.054(3) 0.036(2) 0.077(4) 0.023(2) 0.035(3) 0.005(2) C42 0.047(3) 0.030(2) 0.088(4) 0.002(2) 0.032(3) -0.0066(19) C43 0.046(3) 0.037(2) 0.088(4) -0.020(3) 0.029(3) -0.013(2) C44 0.040(2) 0.051(3) 0.071(4) -0.030(3) 0.016(2) -0.008(2) C45 0.032(2) 0.066(3) 0.051(3) -0.027(2) 0.012(2) -0.011(2) C46 0.030(2) 0.070(3) 0.040(3) -0.010(2) 0.0066(18) -0.001(2) C47 0.032(2) 0.097(4) 0.024(2) -0.005(2) 0.0027(17) 0.013(2) C48 0.043(2) 0.081(4) 0.033(3) 0.021(2) 0.0102(19) 0.020(2) C49 0.047(3) 0.093(4) 0.030(3) 0.025(3) 0.015(2) 0.022(3) C50 0.055(3) 0.072(3) 0.052(3) 0.038(3) 0.030(2) 0.019(3) C51 0.047(2) 0.072(3) 0.046(3) 0.028(2) 0.029(2) 0.014(2) C52 0.048(3) 0.048(3) 0.072(3) 0.020(2) 0.037(2) 0.002(2) C53 0.037(2) 0.052(3) 0.053(3) 0.011(2) 0.027(2) 0.0036(19) C54 0.0247(18) 0.055(3) 0.057(3) -0.007(2) 0.0180(19) -0.0035(18) C55 0.0255(19) 0.058(3) 0.049(3) 0.002(2) 0.0140(18) 0.0076(18) C56 0.031(2) 0.048(2) 0.051(3) 0.002(2) 0.0147(19) 0.0125(18) C57 0.043(2) 0.040(2) 0.065(3) 0.010(2) 0.022(2) 0.0158(19) C58 0.047(2) 0.029(2) 0.081(4) -0.003(2) 0.026(2) 0.0083(18) C59 0.055(3) 0.025(2) 0.089(4) -0.002(2) 0.032(3) 0.0031(19) C60 0.049(3) 0.033(2) 0.090(4) -0.021(3) 0.027(3) -0.0067(19) C61 0.046(3) 0.053(3) 0.064(3) -0.033(3) 0.018(2) -0.006(2) C62 0.039(2) 0.070(4) 0.056(3) -0.036(3) 0.011(2) -0.007(2) C63 0.036(2) 0.096(4) 0.031(3) -0.022(3) 0.0052(19) 0.003(2) C64 0.041(2) 0.107(5) 0.021(2) 0.000(2) 0.0100(18) 0.013(3) C65 0.041(2) 0.083(4) 0.028(2) -0.011(2) 0.0136(18) 0.010(2) C66 0.041(2) 0.077(3) 0.029(2) 0.006(2) 0.0193(18) 0.012(2) C67 0.035(2) 0.060(3) 0.034(2) -0.002(2) 0.0196(18) 0.0065(19) C68 0.037(2) 0.049(2) 0.046(3) -0.009(2) 0.0211(19) 0.0078(18) C69 0.046(2) 0.042(2) 0.059(3) -0.021(2) 0.022(2) 0.0038(19) C70 0.045(2) 0.060(3) 0.049(3) -0.029(2) 0.017(2) 0.002(2) C71 0.041(2) 0.045(2) 0.040(3) -0.0019(19) 0.0181(19) 0.0033(18) C72 0.043(2) 0.048(3) 0.049(3) 0.004(2) 0.024(2) 0.0086(19) C73 0.035(2) 0.043(2) 0.058(3) 0.004(2) 0.018(2) 0.0026(18) C74 0.037(2) 0.041(2) 0.047(3) -0.0050(19) 0.0113(19) 0.0009(18) C75 0.048(3) 0.055(3) 0.052(3) 0.005(2) 0.015(2) 0.000(2) C76 0.043(2) 0.042(2) 0.045(3) 0.001(2) 0.015(2) -0.0018(19) C77 0.044(2) 0.039(2) 0.046(3) -0.006(2) 0.012(2) -0.0033(18) C78 0.044(2) 0.034(2) 0.039(2) 0.0005(18) 0.0141(18) -0.0001(17) C79 0.049(2) 0.040(2) 0.037(2) -0.0008(19) 0.0145(19) 0.0023(19) C80 0.041(2) 0.040(2) 0.051(3) 0.006(2) 0.018(2) 0.0028(18) _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 F71 C71 1.360(5) . ? F71A C71 1.369(5) . ? F72 C72 1.349(5) . ? F72A C72 1.355(5) . ? F73 C73 1.352(5) . ? F73A C73 1.344(5) . ? F74 C74 1.374(5) . ? F74A C74 1.355(5) . ? C1 C2 1.420(6) . ? C1 C6 1.426(7) . ? C1 C9 1.449(7) . ? C2 C3 1.415(8) . ? C2 C12 1.457(8) . ? C3 C15 1.436(7) . ? C3 C4 1.443(9) . ? C4 C5 1.407(7) . ? C4 C17 1.450(7) . ? C5 C6 1.421(7) . ? C5 C20 1.451(8) . ? C6 C7 1.419(6) . ? C7 C22 1.364(6) . ? C7 C8 1.534(6) . ? C8 C9 1.532(6) . ? C8 C71 1.562(5) . ? C8 C25 1.599(6) . ? C9 C10 1.338(7) . ? C10 C11 1.459(6) . ? C10 C27 1.469(7) . ? C11 C12 1.405(8) . ? C11 C29 1.408(8) . ? C12 C13 1.429(7) . ? C13 C31 1.413(9) . ? C13 C14 1.454(8) . ? C14 C15 1.377(9) . ? C14 C33 1.437(7) . ? C15 C16 1.457(9) . ? C16 C35 1.400(7) . ? C16 C17 1.442(8) . ? C17 C18 1.362(9) . ? C18 C19 1.444(8) . ? C18 C37 1.456(7) . ? C19 C39 1.428(8) . ? C19 C20 1.429(7) . ? C20 C21 1.413(8) . ? C21 C41 1.422(8) . ? C21 C22 1.448(6) . ? C22 C23 1.474(7) . ? C23 C24 1.349(7) . ? C23 C42 1.448(6) . ? C24 C45 1.443(7) . ? C24 C25 1.539(6) . ? C25 C26 1.543(6) . ? C25 C74 1.566(6) . ? C26 C27 1.368(7) . ? C26 C46 1.437(7) . ? C27 C28 1.453(6) . ? C28 C48 1.381(8) . ? C28 C29 1.454(8) . ? C29 C30 1.427(7) . ? C30 C31 1.416(8) . ? C30 C50 1.461(8) . ? C31 C32 1.451(7) . ? C32 C52 1.385(8) . ? C32 C33 1.444(8) . ? C33 C34 1.397(7) . ? C34 C35 1.434(8) . ? C34 C54 1.448(7) . ? C35 C36 1.438(8) . ? C36 C37 1.389(7) . ? C36 C55 1.463(7) . ? C37 C38 1.436(8) . ? C38 C57 1.375(7) . ? C38 C39 1.449(7) . ? C39 C40 1.411(8) . ? C40 C41 1.435(7) . ? C40 C59 1.462(8) . ? C41 C42 1.438(8) . ? C42 C43 1.381(8) . ? C43 C44 1.427(8) . ? C43 C60 1.452(7) . ? C44 C45 1.396(7) . ? C44 C62 1.447(8) . ? C45 C46 1.423(8) . ? C46 C47 1.385(7) . ? C47 C48 1.422(8) . ? C47 C63 1.458(7) . ? C48 C49 1.460(6) . ? C49 C64 1.420(9) . ? C49 C50 1.423(8) . ? C50 C51 1.426(7) . ? C51 C66 1.419(8) . ? C51 C52 1.457(8) . ? C52 C53 1.442(7) . ? C53 C54 1.395(7) . ? C53 C67 1.447(7) . ? C54 C55 1.433(7) . ? C55 C56 1.382(7) . ? C56 C57 1.441(7) . ? C56 C68 1.450(7) . ? C57 C58 1.460(7) . ? C58 C69 1.406(8) . ? C58 C59 1.427(7) . ? C59 C60 1.414(8) . ? C60 C61 1.414(8) . ? C61 C70 1.427(7) . ? C61 C62 1.460(7) . ? C62 C63 1.356(9) . ? C63 C64 1.436(8) . ? C64 C65 1.435(7) . ? C65 C66 1.415(7) . ? C65 C70 1.453(8) . ? C66 C67 1.460(6) . ? C67 C68 1.375(7) . ? C68 C69 1.442(7) . ? C69 C70 1.420(7) . ? C71 C72 1.532(6) . ? C72 C73 1.543(7) . ? C73 C74 1.515(7) . ? C75 C76 1.515(7) . ? C76 C77 1.515(6) . ? C77 C78 1.522(6) . ? C78 C79 1.512(6) . ? C79 C80 1.515(6) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 C6 121.6(4) . . ? C2 C1 C9 121.1(5) . . ? C6 C1 C9 109.1(4) . . ? C3 C2 C1 116.6(5) . . ? C3 C2 C12 118.8(4) . . ? C1 C2 C12 118.2(5) . . ? C2 C3 C15 122.0(6) . . ? C2 C3 C4 120.5(4) . . ? C15 C3 C4 108.3(5) . . ? C5 C4 C3 121.3(5) . . ? C5 C4 C17 121.0(6) . . ? C3 C4 C17 107.9(5) . . ? C4 C5 C6 116.8(5) . . ? C4 C5 C20 119.4(4) . . ? C6 C5 C20 117.9(4) . . ? C7 C6 C5 123.1(5) . . ? C7 C6 C1 108.0(4) . . ? C5 C6 C1 120.5(4) . . ? C22 C7 C6 118.9(4) . . ? C22 C7 C8 124.3(4) . . ? C6 C7 C8 110.9(4) . . ? C9 C8 C7 99.4(3) . . ? C9 C8 C71 106.3(3) . . ? C7 C8 C71 110.1(3) . . ? C9 C8 C25 114.0(3) . . ? C7 C8 C25 114.0(3) . . ? C71 C8 C25 112.1(3) . . ? C10 C9 C1 120.1(4) . . ? C10 C9 C8 125.1(4) . . ? C1 C9 C8 108.9(4) . . ? C9 C10 C11 120.3(5) . . ? C9 C10 C27 120.5(4) . . ? C11 C10 C27 107.6(4) . . ? C12 C11 C29 121.1(4) . . ? C12 C11 C10 121.1(5) . . ? C29 C11 C10 108.4(5) . . ? C11 C12 C13 116.3(5) . . ? C11 C12 C2 118.6(4) . . ? C13 C12 C2 118.3(5) . . ? C31 C13 C12 121.0(5) . . ? C31 C13 C14 108.6(5) . . ? C12 C13 C14 120.8(6) . . ? C15 C14 C33 120.5(5) . . ? C15 C14 C13 120.1(5) . . ? C33 C14 C13 108.1(6) . . ? C14 C15 C3 119.6(5) . . ? C14 C15 C16 119.9(5) . . ? C3 C15 C16 108.2(5) . . ? C35 C16 C17 120.1(5) . . ? C35 C16 C15 119.4(6) . . ? C17 C16 C15 107.5(4) . . ? C18 C17 C16 120.6(5) . . ? C18 C17 C4 119.7(5) . . ? C16 C17 C4 108.2(5) . . ? C17 C18 C19 120.9(5) . . ? C17 C18 C37 120.3(5) . . ? C19 C18 C37 107.7(5) . . ? C39 C19 C20 121.0(5) . . ? C39 C19 C18 108.8(4) . . ? C20 C19 C18 120.3(5) . . ? C21 C20 C19 116.2(5) . . ? C21 C20 C5 117.9(4) . . ? C19 C20 C5 118.4(5) . . ? C20 C21 C41 121.7(4) . . ? C20 C21 C22 121.7(5) . . ? C41 C21 C22 108.1(5) . . ? C7 C22 C21 120.1(5) . . ? C7 C22 C23 120.2(4) . . ? C21 C22 C23 108.1(4) . . ? C24 C23 C42 120.6(5) . . ? C24 C23 C22 121.0(4) . . ? C42 C23 C22 106.2(4) . . ? C23 C24 C45 119.7(4) . . ? C23 C24 C25 124.0(4) . . ? C45 C24 C25 109.7(4) . . ? C24 C25 C26 99.1(3) . . ? C24 C25 C74 108.7(3) . . ? C26 C25 C74 107.7(3) . . ? C24 C25 C8 114.3(4) . . ? C26 C25 C8 113.9(3) . . ? C74 C25 C8 112.3(3) . . ? C27 C26 C46 119.4(4) . . ? C27 C26 C25 123.6(4) . . ? C46 C26 C25 110.4(4) . . ? C26 C27 C28 120.1(5) . . ? C26 C27 C10 120.7(4) . . ? C28 C27 C10 107.0(4) . . ? C48 C28 C27 120.1(5) . . ? C48 C28 C29 120.7(4) . . ? C27 C28 C29 107.8(5) . . ? C11 C29 C30 122.0(5) . . ? C11 C29 C28 109.2(4) . . ? C30 C29 C28 120.3(5) . . ? C31 C30 C29 115.5(5) . . ? C31 C30 C50 119.0(4) . . ? C29 C30 C50 118.8(5) . . ? C13 C31 C30 121.5(5) . . ? C13 C31 C32 107.6(5) . . ? C30 C31 C32 121.6(5) . . ? C52 C32 C33 120.2(5) . . ? C52 C32 C31 119.4(5) . . ? C33 C32 C31 108.6(5) . . ? C34 C33 C14 120.2(6) . . ? C34 C33 C32 120.0(5) . . ? C14 C33 C32 107.1(5) . . ? C33 C34 C35 119.8(5) . . ? C33 C34 C54 119.6(5) . . ? C35 C34 C54 108.0(4) . . ? C16 C35 C34 120.2(5) . . ? C16 C35 C36 118.9(5) . . ? C34 C35 C36 108.8(4) . . ? C37 C36 C35 121.0(4) . . ? C37 C36 C55 119.1(5) . . ? C35 C36 C55 107.0(4) . . ? C36 C37 C38 121.4(5) . . ? C36 C37 C18 119.1(5) . . ? C38 C37 C18 107.2(5) . . ? C57 C38 C37 119.2(5) . . ? C57 C38 C39 120.0(5) . . ? C37 C38 C39 108.9(5) . . ? C40 C39 C19 121.6(4) . . ? C40 C39 C38 121.8(5) . . ? C19 C39 C38 107.4(5) . . ? C39 C40 C41 116.1(5) . . ? C39 C40 C59 118.4(4) . . ? C41 C40 C59 118.3(5) . . ? C21 C41 C40 121.1(5) . . ? C21 C41 C42 108.8(4) . . ? C40 C41 C42 121.3(5) . . ? C43 C42 C41 120.0(4) . . ? C43 C42 C23 120.2(5) . . ? C41 C42 C23 108.9(5) . . ? C42 C43 C44 119.3(4) . . ? C42 C43 C60 120.0(5) . . ? C44 C43 C60 108.8(5) . . ? C45 C44 C43 120.1(5) . . ? C45 C44 C62 119.6(5) . . ? C43 C44 C62 107.3(4) . . ? C44 C45 C46 120.3(5) . . ? C44 C45 C24 119.9(5) . . ? C46 C45 C24 109.2(4) . . ? C47 C46 C45 119.9(5) . . ? C47 C46 C26 120.5(5) . . ? C45 C46 C26 108.2(4) . . ? C46 C47 C48 120.4(5) . . ? C46 C47 C63 119.9(5) . . ? C48 C47 C63 107.4(4) . . ? C28 C48 C47 119.5(4) . . ? C28 C48 C49 119.8(5) . . ? C47 C48 C49 108.4(5) . . ? C64 C49 C50 122.3(4) . . ? C64 C49 C48 107.6(5) . . ? C50 C49 C48 120.4(5) . . ? C49 C50 C51 115.2(5) . . ? C49 C50 C30 119.5(4) . . ? C51 C50 C30 118.7(5) . . ? C66 C51 C50 121.2(5) . . ? C66 C51 C52 108.5(4) . . ? C50 C51 C52 120.7(5) . . ? C32 C52 C53 120.4(5) . . ? C32 C52 C51 120.3(4) . . ? C53 C52 C51 108.0(5) . . ? C54 C53 C52 119.7(5) . . ? C54 C53 C67 120.0(4) . . ? C52 C53 C67 107.4(4) . . ? C53 C54 C55 119.5(4) . . ? C53 C54 C34 120.2(4) . . ? C55 C54 C34 108.0(4) . . ? C56 C55 C54 120.5(4) . . ? C56 C55 C36 118.9(4) . . ? C54 C55 C36 108.2(4) . . ? C55 C56 C57 121.0(4) . . ? C55 C56 C68 120.0(4) . . ? C57 C56 C68 106.8(4) . . ? C38 C57 C56 120.5(5) . . ? C38 C57 C58 119.8(4) . . ? C56 C57 C58 108.3(4) . . ? C69 C58 C59 122.0(5) . . ? C69 C58 C57 107.7(4) . . ? C59 C58 C57 120.6(5) . . ? C60 C59 C58 115.8(5) . . ? C60 C59 C40 118.9(5) . . ? C58 C59 C40 119.0(5) . . ? C61 C60 C59 120.9(5) . . ? C61 C60 C43 108.1(5) . . ? C59 C60 C43 121.3(5) . . ? C60 C61 C70 121.9(5) . . ? C60 C61 C62 108.0(5) . . ? C70 C61 C62 120.5(5) . . ? C63 C62 C44 120.2(5) . . ? C63 C62 C61 120.4(5) . . ? C44 C62 C61 107.9(5) . . ? C62 C63 C64 120.4(5) . . ? C62 C63 C47 120.1(5) . . ? C64 C63 C47 107.9(5) . . ? C49 C64 C65 120.8(5) . . ? C49 C64 C63 108.6(4) . . ? C65 C64 C63 121.4(6) . . ? C66 C65 C64 115.5(5) . . ? C66 C65 C70 119.2(4) . . ? C64 C65 C70 118.3(5) . . ? C65 C66 C51 122.3(4) . . ? C65 C66 C67 120.5(5) . . ? C51 C66 C67 107.8(5) . . ? C68 C67 C53 120.1(4) . . ? C68 C67 C66 119.8(4) . . ? C53 C67 C66 108.2(4) . . ? C67 C68 C69 120.5(4) . . ? C67 C68 C56 119.8(4) . . ? C69 C68 C56 108.2(4) . . ? C58 C69 C70 121.1(4) . . ? C58 C69 C68 109.0(4) . . ? C70 C69 C68 120.7(5) . . ? C69 C70 C61 115.6(5) . . ? C69 C70 C65 119.0(4) . . ? C61 C70 C65 118.9(4) . . ? F71 C71 F71A 106.3(3) . . ? F71 C71 C72 107.5(4) . . ? F71A C71 C72 107.3(3) . . ? F71 C71 C8 109.1(3) . . ? F71A C71 C8 110.6(3) . . ? C72 C71 C8 115.6(4) . . ? F72 C72 F72A 108.9(4) . . ? F72 C72 C71 108.3(4) . . ? F72A C72 C71 106.0(4) . . ? F72 C72 C73 110.3(4) . . ? F72A C72 C73 109.0(4) . . ? C71 C72 C73 114.1(4) . . ? F73A C73 F73 108.7(4) . . ? F73A C73 C74 109.6(4) . . ? F73 C73 C74 106.3(4) . . ? F73A C73 C72 109.8(4) . . ? F73 C73 C72 108.7(4) . . ? C74 C73 C72 113.7(4) . . ? F74A C74 F74 105.5(4) . . ? F74A C74 C73 108.0(4) . . ? F74 C74 C73 107.5(3) . . ? F74A C74 C25 109.7(3) . . ? F74 C74 C25 110.8(3) . . ? C73 C74 C25 114.9(4) . . ? C77 C76 C75 112.6(4) . . ? C76 C77 C78 114.6(4) . . ? C79 C78 C77 113.2(4) . . ? C78 C79 C80 114.6(4) . . ? _diffrn_measured_fraction_theta_max 0.893 _diffrn_reflns_theta_full 32.60 _diffrn_measured_fraction_theta_full 0.925 _refine_diff_density_max 0.598 _refine_diff_density_min -0.387 _refine_diff_density_rms 0.081 # Attachment '- X703P5N.CIF' data_x703p5n _database_code_depnum_ccdc_archive 'CCDC 746549' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C84 H8 Cl4 F4' _chemical_formula_weight 1234.70 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 13.1890(10) _cell_length_b 17.2050(10) _cell_length_c 20.177(2) _cell_angle_alpha 90.00 _cell_angle_beta 93.820(4) _cell_angle_gamma 90.00 _cell_volume 4568.3(6) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 24000 _cell_measurement_theta_min 5 _cell_measurement_theta_max 32 _exptl_crystal_description plate _exptl_crystal_colour orange _exptl_crystal_size_max 0.03 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.795 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2464 _exptl_absorpt_coefficient_mu 0.341 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.90500 _diffrn_radiation_type synchrotron _diffrn_radiation_source 'BL14.2, PSF, BESSY, Berlin, Germany' _diffrn_radiation_monochromator Cu(113) _diffrn_measurement_device_type MAR225 _diffrn_measurement_method CCD _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 62591 _diffrn_reflns_av_R_equivalents 0.0640 _diffrn_reflns_av_sigmaI/netI 0.0381 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.98 _diffrn_reflns_theta_max 36.76 _reflns_number_total 9751 _reflns_number_gt 7781 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.1000P)^2^+25.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens nodef _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9751 _refine_ls_number_parameters 962 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1299 _refine_ls_R_factor_gt 0.1078 _refine_ls_wR_factor_ref 0.2617 _refine_ls_wR_factor_gt 0.2501 _refine_ls_goodness_of_fit_ref 1.029 _refine_ls_restrained_S_all 1.029 _refine_ls_shift/su_max 0.026 _refine_ls_shift/su_mean 0.001 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 F71A F 0.7053(4) 0.8013(3) 0.54921(17) 0.0772(16) Uani 0.90 1 d P . . F71B F 0.8306(3) 0.7780(3) 0.4863(2) 0.0719(14) Uani 0.90 1 d P . . F71C F 0.7898(18) 0.8193(13) 0.5253(12) 0.021(5) Uiso 0.10 1 d P . . F71D F 0.8564(18) 0.7409(14) 0.4516(12) 0.021(5) Uiso 0.10 1 d P . . F72A F 0.6193(3) 0.6714(3) 0.5121(2) 0.0879(17) Uani 1 1 d . . . F72B F 0.7425(3) 0.6437(2) 0.45255(19) 0.0704(12) Uani 1 1 d . . . C1 C 0.7155(4) 0.9420(3) 0.3817(2) 0.0374(12) Uani 1 1 d . . . C2 C 0.7345(4) 0.9925(4) 0.3300(3) 0.0563(18) Uani 1 1 d . . . C3 C 0.6824(5) 1.0613(4) 0.3245(3) 0.0572(18) Uani 1 1 d . . . C4 C 0.5984(6) 1.0739(4) 0.3670(3) 0.0593(18) Uani 1 1 d . . . C5 C 0.5641(4) 1.0179(3) 0.4104(3) 0.0443(14) Uani 1 1 d . . . C6 C 0.6310(4) 0.9535(4) 0.4229(2) 0.0435(13) Uani 1 1 d . . . C7 C 0.5964(4) 0.8838(4) 0.4452(2) 0.0427(13) Uani 1 1 d . . . C8 C 0.6723(4) 0.8193(3) 0.4284(3) 0.0433(13) Uani 1 1 d . . . C9 C 0.7343(4) 0.8596(4) 0.3795(3) 0.0475(14) Uani 1 1 d . . . C10 C 0.7574(4) 0.8250(4) 0.3240(3) 0.0491(15) Uani 1 1 d . . . C11 C 0.7717(4) 0.8754(5) 0.2643(3) 0.0527(16) Uani 1 1 d . . . C12 C 0.7652(3) 0.9537(5) 0.2675(3) 0.0515(17) Uani 1 1 d . . . C13 C 0.7391(4) 0.9949(4) 0.2075(4) 0.0613(19) Uani 1 1 d . . . C14 C 0.6912(5) 1.0687(4) 0.2051(3) 0.0572(18) Uani 1 1 d . . . C15 C 0.6608(5) 1.1028(3) 0.2630(3) 0.0546(17) Uani 1 1 d . . . C16 C 0.5677(6) 1.1411(3) 0.2670(3) 0.0544(16) Uani 1 1 d . . . C17 C 0.5259(6) 1.1239(4) 0.3280(4) 0.0602(18) Uani 1 1 d . . . C18 C 0.4250(6) 1.1113(4) 0.3331(3) 0.0572(18) Uani 1 1 d . . . C19 C 0.3876(5) 1.0510(4) 0.3729(3) 0.0527(16) Uani 1 1 d . . . C20 C 0.4556(5) 1.0035(4) 0.4142(2) 0.0477(15) Uani 1 1 d . . . C21 C 0.4228(4) 0.9292(4) 0.4300(2) 0.0463(15) Uani 1 1 d . . . C22 C 0.4956(4) 0.8676(3) 0.4481(2) 0.0356(11) Uani 1 1 d . . . C23 C 0.4485(4) 0.7945(4) 0.4240(3) 0.0471(14) Uani 1 1 d . . . C24 C 0.5044(5) 0.7373(4) 0.4004(3) 0.0503(15) Uani 1 1 d . . . C25 C 0.6205(4) 0.7398(3) 0.4066(3) 0.0404(12) Uani 1 1 d . . . C26 C 0.6420(5) 0.7137(3) 0.3343(3) 0.0548(17) Uani 1 1 d . . . C27 C 0.7136(4) 0.7541(4) 0.2990(2) 0.0446(14) Uani 1 1 d . . . C28 C 0.6990(5) 0.7603(4) 0.2274(3) 0.0554(18) Uani 1 1 d . . . C29 C 0.7360(4) 0.8339(5) 0.2080(3) 0.0557(19) Uani 1 1 d . . . C30 C 0.6917(4) 0.8731(4) 0.1501(3) 0.0509(16) Uani 1 1 d . . . C31 C 0.7023(4) 0.9536(4) 0.1479(3) 0.0485(16) Uani 1 1 d . . . C32 C 0.6290(4) 1.0022(4) 0.1104(3) 0.0506(15) Uani 1 1 d . . . C33 C 0.6234(5) 1.0752(4) 0.1464(3) 0.0550(16) Uani 1 1 d . . . C34 C 0.5344(5) 1.1130(3) 0.1481(3) 0.0472(14) Uani 1 1 d . . . C35 C 0.5018(6) 1.1475(3) 0.2078(4) 0.0577(17) Uani 1 1 d . . . C36 C 0.3964(6) 1.1357(3) 0.2132(3) 0.0562(16) Uani 1 1 d . . . C37 C 0.3577(5) 1.1178(3) 0.2724(3) 0.0489(15) Uani 1 1 d . . . C38 C 0.2821(5) 1.0599(4) 0.2771(3) 0.0600(19) Uani 1 1 d . . . C39 C 0.3011(5) 1.0176(4) 0.3400(3) 0.0563(18) Uani 1 1 d . . . C40 C 0.2785(4) 0.9380(5) 0.3461(3) 0.0532(18) Uani 1 1 d . . . C41 C 0.3354(4) 0.8959(4) 0.3966(3) 0.0499(15) Uani 1 1 d . . . C42 C 0.3489(4) 0.8134(4) 0.3915(3) 0.0523(17) Uani 1 1 d . . . C43 C 0.3118(4) 0.7740(4) 0.3358(4) 0.0553(17) Uani 1 1 d . . . C44 C 0.3740(6) 0.7141(4) 0.3096(4) 0.068(2) Uani 1 1 d . . . C45 C 0.4712(5) 0.6967(3) 0.3424(3) 0.0474(14) Uani 1 1 d . . . C46 C 0.5545(6) 0.6833(3) 0.3007(3) 0.0597(18) Uani 1 1 d . . . C47 C 0.5413(7) 0.6872(3) 0.2319(3) 0.065(2) Uani 1 1 d . . . C48 C 0.6156(6) 0.7263(4) 0.1948(3) 0.0574(18) Uani 1 1 d . . . C49 C 0.5626(6) 0.7685(4) 0.1391(3) 0.0556(18) Uani 1 1 d . . . C50 C 0.6022(5) 0.8375(4) 0.1149(2) 0.0497(15) Uani 1 1 d . . . C51 C 0.5307(5) 0.8894(4) 0.0815(2) 0.0496(15) Uani 1 1 d . . . C52 C 0.5465(5) 0.9712(4) 0.0790(2) 0.0526(16) Uani 1 1 d . . . C53 C 0.4469(4) 1.0124(4) 0.0805(2) 0.0389(12) Uani 1 1 d . . . C54 C 0.4402(5) 1.0787(4) 0.1127(3) 0.0500(15) Uani 1 1 d . . . C55 C 0.3595(5) 1.0924(3) 0.1514(3) 0.0460(14) Uani 1 1 d . . . C56 C 0.2852(4) 1.0375(4) 0.1592(2) 0.0438(14) Uani 1 1 d . . . C57 C 0.2461(4) 1.0208(4) 0.2228(3) 0.0529(16) Uani 1 1 d . . . C58 C 0.2282(3) 0.9389(4) 0.2256(3) 0.0477(15) Uani 1 1 d . . . C59 C 0.2397(4) 0.8956(5) 0.2868(4) 0.0604(19) Uani 1 1 d . . . C60 C 0.2591(4) 0.8174(4) 0.2830(3) 0.0563(19) Uani 1 1 d . . . C61 C 0.2906(5) 0.7792(5) 0.2204(4) 0.070(2) Uani 1 1 d . . . C62 C 0.3592(6) 0.7189(4) 0.2396(4) 0.069(2) Uani 1 1 d . . . C63 C 0.4389(6) 0.7064(4) 0.1996(4) 0.065(2) Uani 1 1 d . . . C64 C 0.4565(6) 0.7553(4) 0.1424(3) 0.0581(18) Uani 1 1 d . . . C65 C 0.3841(6) 0.8142(4) 0.1209(3) 0.0584(18) Uani 1 1 d . . . C66 C 0.4228(5) 0.8756(4) 0.0855(3) 0.0543(17) Uani 1 1 d . . . C67 C 0.3748(4) 0.9526(3) 0.0835(2) 0.0414(13) Uani 1 1 d . . . C68 C 0.2908(4) 0.9624(4) 0.1232(3) 0.0477(15) Uani 1 1 d . . . C69 C 0.2549(4) 0.9028(4) 0.1655(3) 0.0570(17) Uani 1 1 d . . . C70 C 0.2961(5) 0.8264(4) 0.1645(3) 0.0592(18) Uani 1 1 d . . . C71 C 0.7307(5) 0.7768(4) 0.4878(3) 0.0606(18) Uani 1 1 d . . . C72 C 0.6799(5) 0.7011(4) 0.4685(3) 0.0536(17) Uani 1 1 d . . . Cl1 Cl 0.50768(9) 0.67208(8) 0.68647(6) 0.0372(3) Uani 1 1 d . . . Cl2 Cl 0.49750(19) 0.49804(17) 0.63496(15) 0.0431(8) Uani 0.599(6) 1 d P . . Cl2A Cl 0.3642(3) 0.7428(3) 0.56828(19) 0.0298(12) Uani 0.334(6) 1 d P . . Cl2B Cl 0.3214(17) 0.6244(16) 0.471(2) 0.058(8) Uani 0.0666(6) 1 d P . . C73 C 0.4385(7) 0.6466(6) 0.6147(5) 0.025(2) Uani 0.666(6) 1 d P . . C74 C 0.4334(5) 0.5720(5) 0.5919(4) 0.0311(17) Uani 0.666(6) 1 d P . . C75 C 0.3731(8) 0.5500(9) 0.5340(6) 0.038(2) Uani 0.666(6) 1 d P . . C76 C 0.3180(11) 0.6078(8) 0.5031(6) 0.044(3) Uani 0.666(6) 1 d P . . C77 C 0.3208(5) 0.6876(5) 0.5244(3) 0.0356(18) Uani 0.666(6) 1 d P . . C78 C 0.3847(6) 0.7061(7) 0.5810(4) 0.0292(16) Uani 0.666(6) 1 d P . . C73A C 0.4595(15) 0.6123(13) 0.6201(11) 0.030(4) Uani 0.334(6) 1 d P . . C74A C 0.4010(10) 0.6457(9) 0.5696(7) 0.027(3) Uani 0.334(6) 1 d P . . C75A C 0.3691(19) 0.5937(19) 0.5195(12) 0.040(6) Uani 0.334(6) 1 d P . . C76A C 0.3856(12) 0.5132(12) 0.5186(9) 0.034(4) Uani 0.334(6) 1 d P . . C77A C 0.4469(10) 0.4873(8) 0.5726(8) 0.033(3) Uani 0.334(6) 1 d P . . C78A C 0.4817(10) 0.5360(12) 0.6246(7) 0.024(3) Uani 0.334(6) 1 d P . . Cl3 Cl 0.17133(11) 0.87796(9) 0.53882(7) 0.0342(4) Uani 0.824(4) 1 d P . . Cl4 Cl 0.05939(13) 0.77868(11) 0.42425(11) 0.0555(6) Uani 0.824(4) 1 d P . . Cl3A Cl 0.1251(6) 1.0753(5) 0.4557(5) 0.030(3) Uani 0.126(4) 1 d P . . Cl4A Cl 0.0052(7) 1.0064(7) 0.3285(6) 0.033(3) Uani 0.126(4) 1 d P . . Cl5 Cl -0.0064(17) 0.846(5) 0.321(2) 0.31(5) Uani 0.10 1 d P . . C79 C 0.1108(4) 0.9221(3) 0.4701(3) 0.0236(10) Uani 0.867(4) 1 d P . . C80 C 0.0618(4) 0.8789(4) 0.4201(3) 0.0325(12) Uani 0.867(4) 1 d P . . C81 C 0.0155(5) 0.9164(6) 0.3651(3) 0.050(2) Uani 0.867(4) 1 d P . . C82 C 0.0164(5) 0.9980(5) 0.3611(5) 0.0395(17) Uani 0.867(4) 1 d P . . C83 C 0.0665(4) 1.0403(4) 0.4118(3) 0.0420(15) Uani 0.867(4) 1 d P . . C84 C 0.1134(4) 1.0025(4) 0.4660(4) 0.0321(13) Uani 0.867(4) 1 d P . . C79A C 0.106(4) 0.975(3) 0.450(2) 0.032(12) Uiso 0.133(4) 1 d P . . C80A C 0.048(2) 0.9442(17) 0.3928(16) 0.016(6) Uiso 0.133(4) 1 d P . . C81A C 0.042(3) 0.864(2) 0.390(2) 0.030(9) Uiso 0.133(4) 1 d P . . C82A C 0.074(3) 0.816(3) 0.4383(18) 0.028(7) Uiso 0.133(4) 1 d P . . C83A C 0.136(3) 0.850(2) 0.5072(19) 0.029(7) Uiso 0.133(4) 1 d P . . C84A C 0.142(3) 0.919(3) 0.505(3) 0.039(9) Uiso 0.133(4) 1 d P . . 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 F71A 0.104(4) 0.109(4) 0.0168(16) 0.005(2) -0.0068(19) 0.060(3) F71B 0.045(2) 0.115(4) 0.053(2) 0.032(3) -0.0160(19) 0.025(2) F72A 0.083(3) 0.126(4) 0.059(2) 0.062(3) 0.034(2) 0.053(3) F72B 0.082(3) 0.076(3) 0.053(2) 0.0194(19) -0.0010(19) 0.052(2) C1 0.027(2) 0.055(3) 0.027(2) -0.001(2) -0.0169(18) -0.014(2) C2 0.035(3) 0.078(5) 0.053(3) 0.016(3) -0.023(3) -0.032(3) C3 0.054(4) 0.046(3) 0.068(4) -0.003(3) -0.027(3) -0.032(3) C4 0.080(5) 0.049(4) 0.046(3) -0.025(3) -0.019(3) -0.014(3) C5 0.051(3) 0.051(3) 0.029(2) -0.029(2) -0.014(2) 0.010(3) C6 0.049(3) 0.059(3) 0.021(2) -0.007(2) -0.013(2) -0.005(3) C7 0.044(3) 0.069(4) 0.015(2) 0.002(2) -0.0020(19) 0.006(3) C8 0.044(3) 0.054(3) 0.030(3) 0.008(2) -0.015(2) 0.011(2) C9 0.024(2) 0.075(4) 0.042(3) 0.013(3) -0.010(2) 0.006(2) C10 0.018(2) 0.083(4) 0.045(3) 0.011(3) -0.002(2) 0.022(3) C11 0.017(2) 0.093(5) 0.049(3) 0.012(3) 0.007(2) 0.010(3) C12 0.0053(19) 0.106(5) 0.043(3) 0.019(3) -0.0004(18) -0.016(2) C13 0.022(3) 0.078(5) 0.085(5) 0.021(4) 0.019(3) -0.017(3) C14 0.047(3) 0.068(4) 0.058(4) 0.024(3) 0.008(3) -0.040(3) C15 0.063(4) 0.036(3) 0.063(4) 0.008(3) -0.013(3) -0.032(3) C16 0.081(5) 0.030(3) 0.051(4) -0.006(3) -0.008(3) -0.015(3) C17 0.081(5) 0.035(3) 0.063(4) -0.027(3) -0.005(3) -0.006(3) C18 0.095(5) 0.044(3) 0.033(3) -0.014(3) 0.009(3) 0.024(3) C19 0.056(4) 0.067(4) 0.036(3) -0.016(3) 0.009(3) 0.035(3) C20 0.070(4) 0.057(4) 0.017(2) -0.013(2) 0.011(2) 0.022(3) C21 0.042(3) 0.081(4) 0.018(2) -0.005(2) 0.0132(19) 0.025(3) C22 0.042(3) 0.053(3) 0.0136(19) 0.003(2) 0.0106(18) 0.015(2) C23 0.047(3) 0.061(4) 0.035(3) 0.023(3) 0.018(2) 0.006(3) C24 0.060(4) 0.044(3) 0.048(3) 0.027(3) 0.008(3) 0.003(3) C25 0.039(3) 0.045(3) 0.038(3) 0.022(2) 0.008(2) 0.017(2) C26 0.074(4) 0.030(3) 0.058(4) 0.005(3) -0.011(3) 0.033(3) C27 0.045(3) 0.060(4) 0.029(2) 0.005(2) 0.008(2) 0.041(3) C28 0.059(4) 0.072(4) 0.036(3) 0.002(3) 0.015(3) 0.052(3) C29 0.030(3) 0.108(6) 0.030(3) 0.004(3) 0.017(2) 0.044(3) C30 0.043(3) 0.079(4) 0.033(3) 0.006(3) 0.021(2) 0.031(3) C31 0.021(2) 0.098(5) 0.029(3) 0.007(3) 0.0175(19) -0.002(3) C32 0.043(3) 0.072(4) 0.039(3) 0.026(3) 0.021(2) 0.005(3) C33 0.053(3) 0.055(4) 0.059(4) 0.033(3) 0.015(3) -0.012(3) C34 0.070(4) 0.032(3) 0.040(3) 0.021(2) 0.002(3) -0.011(3) C35 0.078(5) 0.025(3) 0.070(4) 0.013(3) 0.001(3) 0.005(3) C36 0.077(4) 0.027(3) 0.065(4) 0.006(3) 0.010(3) 0.019(3) C37 0.067(4) 0.039(3) 0.041(3) 0.004(2) 0.012(3) 0.032(3) C38 0.049(3) 0.078(5) 0.054(4) 0.010(3) 0.013(3) 0.049(3) C39 0.052(3) 0.079(5) 0.041(3) 0.009(3) 0.027(3) 0.040(3) C40 0.016(2) 0.108(6) 0.038(3) 0.005(3) 0.019(2) 0.022(3) C41 0.031(3) 0.080(4) 0.041(3) 0.010(3) 0.024(2) 0.014(3) C42 0.030(3) 0.086(5) 0.043(3) 0.034(3) 0.014(2) -0.005(3) C43 0.037(3) 0.049(3) 0.082(5) 0.019(3) 0.019(3) -0.018(3) C44 0.089(5) 0.046(4) 0.066(4) 0.019(3) -0.013(4) -0.046(4) C45 0.068(4) 0.024(2) 0.050(3) 0.016(2) 0.002(3) -0.007(2) C46 0.093(5) 0.028(3) 0.057(4) 0.003(3) 0.002(4) 0.016(3) C47 0.142(7) 0.015(2) 0.038(3) -0.006(2) 0.000(4) 0.021(3) C48 0.085(5) 0.051(4) 0.035(3) -0.018(3) -0.001(3) 0.042(3) C49 0.094(5) 0.047(3) 0.025(3) -0.019(2) -0.001(3) 0.030(3) C50 0.068(4) 0.064(4) 0.017(2) -0.009(2) 0.008(2) 0.028(3) C51 0.073(4) 0.060(4) 0.016(2) -0.007(2) -0.001(2) 0.028(3) C52 0.062(4) 0.081(5) 0.016(2) 0.016(3) 0.011(2) 0.011(3) C53 0.038(3) 0.061(4) 0.017(2) 0.014(2) -0.0047(18) 0.002(2) C54 0.058(4) 0.052(3) 0.039(3) 0.026(3) 0.000(3) 0.017(3) C55 0.055(3) 0.039(3) 0.042(3) 0.017(2) -0.011(2) 0.016(3) C56 0.032(3) 0.068(4) 0.031(3) 0.017(3) -0.001(2) 0.032(3) C57 0.028(3) 0.081(5) 0.050(3) 0.011(3) 0.004(2) 0.031(3) C58 0.0048(18) 0.084(4) 0.053(3) 0.015(3) -0.0047(18) 0.006(2) C59 0.013(2) 0.091(5) 0.078(5) 0.021(4) 0.010(2) -0.002(3) C60 0.018(2) 0.087(5) 0.063(4) 0.034(4) -0.006(2) -0.030(3) C61 0.051(4) 0.078(5) 0.076(5) 0.025(4) -0.030(3) -0.045(4) C62 0.075(5) 0.035(3) 0.093(6) -0.006(3) -0.023(4) -0.035(3) C63 0.088(5) 0.034(3) 0.073(5) -0.029(3) -0.005(4) -0.014(3) C64 0.084(5) 0.041(3) 0.045(3) -0.035(3) -0.023(3) 0.003(3) C65 0.075(4) 0.049(3) 0.046(3) -0.022(3) -0.032(3) -0.011(3) C66 0.067(4) 0.067(4) 0.025(3) -0.024(3) -0.024(3) 0.015(3) C67 0.049(3) 0.053(3) 0.019(2) -0.010(2) -0.022(2) 0.017(2) C68 0.028(2) 0.072(4) 0.039(3) 0.024(3) -0.027(2) -0.003(2) C69 0.032(3) 0.076(4) 0.059(4) 0.011(3) -0.026(3) -0.015(3) C70 0.049(3) 0.057(4) 0.065(4) -0.009(3) -0.039(3) -0.020(3) C71 0.067(4) 0.074(5) 0.038(3) 0.013(3) -0.015(3) 0.030(4) C72 0.054(3) 0.069(4) 0.039(3) 0.026(3) 0.013(3) 0.031(3) Cl1 0.0281(6) 0.0465(7) 0.0357(6) -0.0092(5) -0.0081(4) 0.0000(5) Cl2 0.0314(12) 0.0270(13) 0.0699(17) 0.0095(12) -0.0034(10) 0.0059(10) Cl2A 0.032(2) 0.029(2) 0.029(2) 0.0077(17) 0.0077(14) 0.0045(16) Cl2B 0.028(11) 0.058(15) 0.09(2) 0.035(16) 0.026(14) -0.014(9) C73 0.020(4) 0.032(5) 0.026(5) -0.004(5) 0.010(3) -0.009(4) C74 0.022(3) 0.032(4) 0.040(4) -0.004(4) 0.009(3) -0.004(3) C75 0.030(5) 0.042(7) 0.043(6) -0.004(6) 0.005(4) -0.012(5) C76 0.049(7) 0.061(8) 0.023(5) -0.014(5) 0.021(5) -0.032(6) C77 0.029(4) 0.054(5) 0.025(3) 0.010(3) 0.006(3) -0.007(3) C78 0.036(4) 0.028(5) 0.024(4) 0.005(4) 0.005(3) 0.015(4) C73A 0.028(10) 0.026(10) 0.036(10) -0.020(10) 0.011(7) -0.018(8) C74A 0.022(6) 0.044(10) 0.015(7) 0.004(6) 0.012(5) -0.010(6) C75A 0.024(10) 0.069(17) 0.029(11) -0.020(11) 0.008(8) -0.033(13) C76A 0.031(8) 0.034(10) 0.036(9) -0.021(8) 0.003(6) 0.008(7) C77A 0.020(6) 0.033(8) 0.047(8) -0.015(7) 0.000(6) 0.004(5) C78A 0.012(6) 0.032(9) 0.029(7) 0.009(7) 0.002(5) 0.013(6) Cl3 0.0381(8) 0.0392(8) 0.0244(7) 0.0079(6) -0.0054(5) 0.0015(6) Cl4 0.0437(9) 0.0369(9) 0.0871(14) -0.0323(10) 0.0126(9) -0.0131(7) Cl3A 0.019(4) 0.032(5) 0.041(5) -0.015(4) 0.007(3) -0.008(3) Cl4A 0.024(5) 0.050(6) 0.024(5) 0.012(5) -0.004(4) -0.007(4) Cl5 0.026(11) 0.70(14) 0.19(4) 0.27(7) 0.023(17) 0.00(3) C79 0.019(2) 0.031(3) 0.021(2) 0.002(2) 0.0058(19) 0.0039(19) C80 0.021(2) 0.041(3) 0.036(3) -0.012(3) 0.007(2) -0.007(2) C81 0.017(3) 0.103(7) 0.030(3) -0.021(4) 0.000(2) -0.009(3) C82 0.020(3) 0.058(4) 0.042(4) 0.026(4) 0.013(3) 0.010(3) C83 0.026(3) 0.051(4) 0.051(4) 0.017(3) 0.014(3) 0.009(3) C84 0.026(3) 0.035(4) 0.037(3) 0.003(3) 0.013(2) 0.003(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag F71A F71C 1.28(2) . ? F71A C71 1.371(8) . ? F71B F71D 1.02(2) . ? F71B F71C 1.21(2) . ? F71B C71 1.320(8) . ? F71C C71 1.28(2) . ? F72A C72 1.330(7) . ? F72B C72 1.340(7) . ? C1 C2 1.393(8) . ? C1 C9 1.440(9) . ? C1 C6 1.447(8) . ? C2 C3 1.369(10) . ? C2 C12 1.505(10) . ? C3 C15 1.444(9) . ? C3 C4 1.462(10) . ? C4 C5 1.399(10) . ? C4 C17 1.473(10) . ? C5 C6 1.427(8) . ? C5 C20 1.460(9) . ? C6 C7 1.369(8) . ? C7 C22 1.364(8) . ? C7 C8 1.548(8) . ? C8 C9 1.493(8) . ? C8 C71 1.563(7) . ? C8 C25 1.578(8) . ? C9 C10 1.323(9) . ? C10 C27 1.427(9) . ? C10 C11 1.505(9) . ? C11 C12 1.353(10) . ? C11 C29 1.397(9) . ? C12 C13 1.426(9) . ? C13 C14 1.417(10) . ? C13 C31 1.452(10) . ? C14 C15 1.390(10) . ? C14 C33 1.440(9) . ? C15 C16 1.401(10) . ? C16 C17 1.414(10) . ? C16 C35 1.434(10) . ? C17 C18 1.359(10) . ? C18 C19 1.420(10) . ? C18 C37 1.469(9) . ? C19 C39 1.405(10) . ? C19 C20 1.438(8) . ? C20 C21 1.393(9) . ? C21 C41 1.418(9) . ? C21 C22 1.461(7) . ? C22 C23 1.471(9) . ? C23 C24 1.337(9) . ? C23 C42 1.465(8) . ? C24 C45 1.407(9) . ? C24 C25 1.529(8) . ? C25 C26 1.570(9) . ? C25 C72 1.576(7) . ? C26 C46 1.400(10) . ? C26 C27 1.404(9) . ? C27 C28 1.450(8) . ? C28 C48 1.373(10) . ? C28 C29 1.422(10) . ? C29 C30 1.439(8) . ? C30 C31 1.392(10) . ? C30 C50 1.469(10) . ? C31 C32 1.452(8) . ? C32 C52 1.334(9) . ? C32 C33 1.456(10) . ? C33 C34 1.344(9) . ? C34 C35 1.434(9) . ? C34 C54 1.511(9) . ? C35 C36 1.416(10) . ? C36 C37 1.364(9) . ? C36 C55 1.506(9) . ? C37 C38 1.417(10) . ? C38 C57 1.345(10) . ? C38 C39 1.470(9) . ? C39 C40 1.408(10) . ? C40 C41 1.423(8) . ? C40 C59 1.463(10) . ? C41 C42 1.435(10) . ? C42 C43 1.374(10) . ? C43 C44 1.440(11) . ? C43 C60 1.442(9) . ? C44 C62 1.416(11) . ? C44 C45 1.434(10) . ? C45 C46 1.446(10) . ? C46 C47 1.390(9) . ? C47 C48 1.439(11) . ? C47 C63 1.496(11) . ? C48 C49 1.474(8) . ? C49 C50 1.398(10) . ? C49 C64 1.423(10) . ? C50 C51 1.434(8) . ? C51 C52 1.426(10) . ? C51 C66 1.449(10) . ? C52 C53 1.495(8) . ? C53 C54 1.318(9) . ? C53 C67 1.406(8) . ? C54 C55 1.382(9) . ? C55 C56 1.377(9) . ? C56 C57 1.443(8) . ? C56 C68 1.488(9) . ? C57 C58 1.430(10) . ? C58 C69 1.427(10) . ? C58 C59 1.441(9) . ? C59 C60 1.373(10) . ? C60 C61 1.506(11) . ? C61 C70 1.395(10) . ? C61 C62 1.414(11) . ? C62 C63 1.384(11) . ? C63 C64 1.459(11) . ? C64 C65 1.440(9) . ? C65 C66 1.392(10) . ? C65 C70 1.518(11) . ? C66 C67 1.467(8) . ? C67 C68 1.419(8) . ? C68 C69 1.435(9) . ? C69 C70 1.423(10) . ? C71 C72 1.504(11) . ? Cl1 C73 1.716(11) . ? Cl1 C73A 1.77(2) . ? Cl2 C78A 0.713(19) . ? Cl2 C77A 1.396(15) . ? Cl2 C74 1.730(8) . ? Cl2 C73A 2.05(2) . ? Cl2A C78 0.727(9) . ? Cl2A C77 1.395(9) . ? Cl2A C74A 1.739(16) . ? Cl2A C73 2.111(12) . ? Cl2B C76 0.71(3) . ? Cl2B C75A 1.24(4) . ? Cl2B C77 1.53(4) . ? Cl2B C75 1.89(3) . ? Cl2B C74A 2.21(4) . ? C73 C73A 0.657(18) . ? C73 C74A 1.006(17) . ? C73 C74 1.363(12) . ? C73 C78 1.397(15) . ? C73 C78A 1.99(2) . ? C74 C73A 0.95(2) . ? C74 C78A 1.082(19) . ? C74 C74A 1.402(17) . ? C74 C75 1.421(14) . ? C74 C77A 1.522(16) . ? C74 C75A 1.68(3) . ? C74 C76A 1.87(2) . ? C75 C76A 0.729(15) . ? C75 C75A 0.81(3) . ? C75 C76 1.36(2) . ? C75 C77A 1.619(19) . ? C75 C74A 1.82(2) . ? C76 C75A 0.77(3) . ? C76 C77 1.438(15) . ? C76 C74A 1.80(2) . ? C76 C76A 1.87(2) . ? C77 C78 1.411(11) . ? C77 C74A 1.531(17) . ? C77 C75A 1.74(4) . ? C78 C74A 1.089(18) . ? C78 C73A 2.02(3) . ? C73A C78A 1.35(3) . ? C73A C74A 1.36(3) . ? C74A C75A 1.39(2) . ? C75A C76A 1.40(3) . ? C76A C77A 1.39(2) . ? C77A C78A 1.39(2) . ? Cl3 C83A 0.90(4) . ? Cl3 C84A 1.04(5) . ? Cl3 C79 1.729(6) . ? Cl4 C82A 0.73(5) . ? Cl4 C81A 1.64(4) . ? Cl4 C80 1.726(6) . ? Cl3A C84 1.280(12) . ? Cl3A C83 1.285(11) . ? Cl3A C79A 1.75(6) . ? Cl4A C82 0.680(9) . ? Cl4A C81 1.717(16) . ? Cl4A C80A 1.75(3) . ? Cl4A C83 1.906(13) . ? Cl5 C81 1.52(9) . ? Cl5 C81A 1.52(8) . ? Cl5 C80 2.21(6) . ? C79 C84A 0.80(5) . ? C79 C79A 0.99(6) . ? C79 C80 1.379(9) . ? C79 C84 1.386(9) . ? C79 C83A 1.47(4) . ? C79 C80A 1.76(3) . ? C79 C82A 1.98(5) . ? C80 C81A 0.69(5) . ? C80 C82A 1.15(4) . ? C80 C80A 1.26(3) . ? C80 C81 1.390(10) . ? C80 C79A 1.84(5) . ? C80 C83A 2.01(4) . ? C81 C80A 0.83(3) . ? C81 C81A 1.08(4) . ? C81 C82 1.405(12) . ? C82 C80A 1.18(3) . ? C82 C83 1.386(12) . ? C83 C84 1.382(9) . ? C83 C79A 1.45(6) . ? C83 C80A 1.71(3) . ? C84 C79A 0.58(5) . ? C84 C84A 1.67(5) . ? C84 C80A 1.94(4) . ? C79A C80A 1.44(6) . ? C79A C84A 1.52(7) . ? C80A C81A 1.38(5) . ? C81A C82A 1.32(6) . ? C82A C83A 1.67(6) . ? C83A C84A 1.19(6) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag F71C F71A C71 57.5(11) . . ? F71D F71B F71C 173.0(18) . . ? F71D F71B C71 112.6(14) . . ? F71C F71B C71 60.5(11) . . ? F71B F71C C71 63.9(12) . . ? F71B F71C F71A 122.5(19) . . ? C71 F71C F71A 64.8(12) . . ? C2 C1 C9 123.4(6) . . ? C2 C1 C6 121.9(6) . . ? C9 C1 C6 107.0(5) . . ? C3 C2 C1 119.1(7) . . ? C3 C2 C12 118.4(6) . . ? C1 C2 C12 115.0(6) . . ? C2 C3 C15 124.6(7) . . ? C2 C3 C4 118.5(6) . . ? C15 C3 C4 108.5(6) . . ? C5 C4 C3 123.6(6) . . ? C5 C4 C17 120.8(7) . . ? C3 C4 C17 105.3(6) . . ? C4 C5 C6 115.1(6) . . ? C4 C5 C20 120.6(5) . . ? C6 C5 C20 117.1(6) . . ? C7 C6 C5 121.4(6) . . ? C7 C6 C1 110.8(5) . . ? C5 C6 C1 119.7(5) . . ? C22 C7 C6 122.8(5) . . ? C22 C7 C8 120.6(5) . . ? C6 C7 C8 108.8(5) . . ? C9 C8 C7 101.6(5) . . ? C9 C8 C71 117.4(5) . . ? C7 C8 C71 117.5(5) . . ? C9 C8 C25 117.7(5) . . ? C7 C8 C25 114.1(5) . . ? C71 C8 C25 89.5(5) . . ? C10 C9 C1 121.2(6) . . ? C10 C9 C8 121.2(6) . . ? C1 C9 C8 109.5(5) . . ? C9 C10 C27 124.9(6) . . ? C9 C10 C11 117.9(6) . . ? C27 C10 C11 106.2(5) . . ? C12 C11 C29 121.9(6) . . ? C12 C11 C10 121.6(6) . . ? C29 C11 C10 107.7(6) . . ? C11 C12 C13 117.9(6) . . ? C11 C12 C2 120.2(5) . . ? C13 C12 C2 115.4(6) . . ? C14 C13 C12 123.7(7) . . ? C14 C13 C31 106.7(6) . . ? C12 C13 C31 120.5(7) . . ? C15 C14 C13 120.2(6) . . ? C15 C14 C33 117.4(7) . . ? C13 C14 C33 110.3(7) . . ? C14 C15 C16 123.4(6) . . ? C14 C15 C3 117.5(6) . . ? C16 C15 C3 107.9(6) . . ? C15 C16 C17 110.2(6) . . ? C15 C16 C35 118.3(6) . . ? C17 C16 C35 119.5(7) . . ? C18 C17 C16 122.6(7) . . ? C18 C17 C4 118.0(7) . . ? C16 C17 C4 108.1(7) . . ? C17 C18 C19 122.6(6) . . ? C17 C18 C37 117.7(6) . . ? C19 C18 C37 108.3(6) . . ? C39 C19 C18 109.5(6) . . ? C39 C19 C20 119.8(6) . . ? C18 C19 C20 121.1(6) . . ? C21 C20 C19 117.6(6) . . ? C21 C20 C5 119.2(5) . . ? C19 C20 C5 116.7(6) . . ? C20 C21 C41 121.2(5) . . ? C20 C21 C22 121.0(5) . . ? C41 C21 C22 109.0(6) . . ? C7 C22 C21 117.8(5) . . ? C7 C22 C23 123.5(5) . . ? C21 C22 C23 106.4(5) . . ? C24 C23 C42 120.2(6) . . ? C24 C23 C22 121.1(5) . . ? C42 C23 C22 107.7(5) . . ? C23 C24 C45 120.9(6) . . ? C23 C24 C25 121.5(6) . . ? C45 C24 C25 109.7(5) . . ? C24 C25 C26 99.0(5) . . ? C24 C25 C72 119.7(4) . . ? C26 C25 C72 120.3(4) . . ? C24 C25 C8 117.4(5) . . ? C26 C25 C8 113.9(5) . . ? C72 C25 C8 87.9(4) . . ? C46 C26 C27 120.0(6) . . ? C46 C26 C25 111.3(6) . . ? C27 C26 C25 119.9(6) . . ? C26 C27 C10 121.0(5) . . ? C26 C27 C28 119.5(6) . . ? C10 C27 C28 108.2(6) . . ? C48 C28 C29 121.8(5) . . ? C48 C28 C27 119.6(7) . . ? C29 C28 C27 108.3(6) . . ? C11 C29 C28 109.5(5) . . ? C11 C29 C30 121.2(7) . . ? C28 C29 C30 120.8(6) . . ? C31 C30 C29 117.1(6) . . ? C31 C30 C50 118.6(5) . . ? C29 C30 C50 117.8(6) . . ? C30 C31 C13 119.3(6) . . ? C30 C31 C32 121.6(6) . . ? C13 C31 C32 108.9(6) . . ? C52 C32 C31 120.8(6) . . ? C52 C32 C33 121.0(6) . . ? C31 C32 C33 106.9(6) . . ? C34 C33 C14 120.8(7) . . ? C34 C33 C32 120.2(6) . . ? C14 C33 C32 107.1(6) . . ? C33 C34 C35 122.2(6) . . ? C33 C34 C54 119.5(6) . . ? C35 C34 C54 106.0(6) . . ? C36 C35 C16 117.8(6) . . ? C36 C35 C34 110.9(6) . . ? C16 C35 C34 117.9(6) . . ? C37 C36 C35 121.8(7) . . ? C37 C36 C55 119.6(6) . . ? C35 C36 C55 105.7(6) . . ? C36 C37 C38 121.6(6) . . ? C36 C37 C18 120.4(7) . . ? C38 C37 C18 106.2(5) . . ? C57 C38 C37 120.6(6) . . ? C57 C38 C39 119.1(7) . . ? C37 C38 C39 109.0(6) . . ? C19 C39 C40 121.8(6) . . ? C19 C39 C38 107.0(7) . . ? C40 C39 C38 122.1(7) . . ? C39 C40 C41 116.9(6) . . ? C39 C40 C59 118.6(6) . . ? C41 C40 C59 118.0(7) . . ? C21 C41 C40 120.5(6) . . ? C21 C41 C42 109.4(5) . . ? C40 C41 C42 121.0(6) . . ? C43 C42 C41 120.4(6) . . ? C43 C42 C23 121.1(6) . . ? C41 C42 C23 107.4(6) . . ? C42 C43 C44 118.2(6) . . ? C42 C43 C60 118.5(6) . . ? C44 C43 C60 111.0(7) . . ? C62 C44 C45 122.2(8) . . ? C62 C44 C43 106.3(7) . . ? C45 C44 C43 119.6(6) . . ? C24 C45 C44 119.9(6) . . ? C24 C45 C46 110.8(6) . . ? C44 C45 C46 117.1(6) . . ? C47 C46 C26 120.7(7) . . ? C47 C46 C45 121.6(7) . . ? C26 C46 C45 107.0(6) . . ? C46 C47 C48 119.9(7) . . ? C46 C47 C63 119.7(7) . . ? C48 C47 C63 107.2(6) . . ? C28 C48 C47 120.1(6) . . ? C28 C48 C49 118.6(7) . . ? C47 C48 C49 108.8(6) . . ? C50 C49 C64 122.9(6) . . ? C50 C49 C48 121.0(7) . . ? C64 C49 C48 107.7(6) . . ? C49 C50 C51 116.3(6) . . ? C49 C50 C30 119.5(5) . . ? C51 C50 C30 116.7(6) . . ? C52 C51 C50 122.6(6) . . ? C52 C51 C66 108.0(5) . . ? C50 C51 C66 119.4(6) . . ? C32 C52 C51 119.6(6) . . ? C32 C52 C53 119.4(6) . . ? C51 C52 C53 109.7(6) . . ? C54 C53 C67 123.0(5) . . ? C54 C53 C52 120.5(5) . . ? C67 C53 C52 104.6(5) . . ? C53 C54 C55 120.4(6) . . ? C53 C54 C34 119.4(5) . . ? C55 C54 C34 107.9(6) . . ? C56 C55 C54 121.9(6) . . ? C56 C55 C36 115.9(5) . . ? C54 C55 C36 109.5(6) . . ? C55 C56 C57 122.6(6) . . ? C55 C56 C68 118.7(5) . . ? C57 C56 C68 107.1(5) . . ? C38 C57 C58 120.7(6) . . ? C38 C57 C56 119.7(7) . . ? C58 C57 C56 107.5(6) . . ? C69 C58 C57 110.2(5) . . ? C69 C58 C59 119.0(6) . . ? C57 C58 C59 122.3(6) . . ? C60 C59 C58 117.9(7) . . ? C60 C59 C40 118.6(6) . . ? C58 C59 C40 117.0(7) . . ? C59 C60 C43 123.3(7) . . ? C59 C60 C61 122.5(6) . . ? C43 C60 C61 104.3(6) . . ? C70 C61 C62 125.6(8) . . ? C70 C61 C60 117.1(7) . . ? C62 C61 C60 107.4(6) . . ? C63 C62 C61 116.9(8) . . ? C63 C62 C44 120.9(8) . . ? C61 C62 C44 111.1(8) . . ? C62 C63 C64 122.6(7) . . ? C62 C63 C47 118.6(7) . . ? C64 C63 C47 106.6(7) . . ? C49 C64 C65 120.6(6) . . ? C49 C64 C63 109.7(6) . . ? C65 C64 C63 120.4(7) . . ? C66 C65 C64 115.5(7) . . ? C66 C65 C70 120.9(6) . . ? C64 C65 C70 116.2(6) . . ? C65 C66 C51 123.2(6) . . ? C65 C66 C67 121.8(6) . . ? C51 C66 C67 106.0(6) . . ? C53 C67 C68 119.5(5) . . ? C53 C67 C66 111.7(5) . . ? C68 C67 C66 116.4(6) . . ? C67 C68 C69 123.5(6) . . ? C67 C68 C56 116.4(5) . . ? C69 C68 C56 107.5(5) . . ? C70 C69 C58 122.0(6) . . ? C70 C69 C68 120.7(7) . . ? C58 C69 C68 107.7(6) . . ? C61 C70 C69 119.1(8) . . ? C61 C70 C65 118.1(7) . . ? C69 C70 C65 116.4(6) . . ? F71C C71 F71B 55.6(11) . . ? F71C C71 F71A 57.7(11) . . ? F71B C71 F71A 108.7(6) . . ? F71C C71 C72 153.1(11) . . ? F71B C71 C72 115.8(6) . . ? F71A C71 C72 111.6(6) . . ? F71C C71 C8 115.9(12) . . ? F71B C71 C8 114.7(6) . . ? F71A C71 C8 114.3(5) . . ? C72 C71 C8 91.0(5) . . ? F72A C72 F72B 106.3(5) . . ? F72A C72 C71 116.0(6) . . ? F72B C72 C71 115.5(6) . . ? F72A C72 C25 113.4(5) . . ? F72B C72 C25 113.7(5) . . ? C71 C72 C25 91.7(4) . . ? C73 Cl1 C73A 21.6(6) . . ? C78A Cl2 C77A 75.1(14) . . ? C78A Cl2 C74 19.0(12) . . ? C77A Cl2 C74 57.1(7) . . ? C78A Cl2 C73A 9.1(14) . . ? C77A Cl2 C73A 84.1(9) . . ? C74 Cl2 C73A 27.5(7) . . ? C78 Cl2A C77 76.2(8) . . ? C78 Cl2A C74A 20.6(8) . . ? C77 Cl2A C74A 57.2(6) . . ? C78 Cl2A C73 8.6(7) . . ? C77 Cl2A C73 84.6(5) . . ? C74A Cl2A C73 28.2(6) . . ? C76 Cl2B C75A 34(2) . . ? C76 Cl2B C77 69(4) . . ? C75A Cl2B C77 77(3) . . ? C76 Cl2B C75 33(2) . . ? C75A Cl2B C75 17.8(12) . . ? C77 Cl2B C75 92(2) . . ? C76 Cl2B C74A 46(3) . . ? C75A Cl2B C74A 35.1(18) . . ? C77 Cl2B C74A 43.7(12) . . ? C75 Cl2B C74A 52.1(12) . . ? C73A C73 C74A 108(3) . . ? C73A C73 C74 39(2) . . ? C74A C73 C74 70.7(11) . . ? C73A C73 C78 159(3) . . ? C74A C73 C78 50.8(11) . . ? C74 C73 C78 120.9(9) . . ? C73A C73 Cl1 84(2) . . ? C74A C73 Cl1 165.5(13) . . ? C74 C73 Cl1 122.5(8) . . ? C78 C73 Cl1 116.6(8) . . ? C73A C73 C78A 9(2) . . ? C74A C73 C78A 101.3(13) . . ? C74 C73 C78A 31.0(6) . . ? C78 C73 C78A 151.9(9) . . ? Cl1 C73 C78A 91.6(6) . . ? C73A C73 Cl2A 163(3) . . ? C74A C73 Cl2A 54.9(10) . . ? C74 C73 Cl2A 125.2(7) . . ? C78 C73 Cl2A 4.4(4) . . ? Cl1 C73 Cl2A 112.3(6) . . ? C78A C73 Cl2A 156.1(7) . . ? C73A C74 C78A 83(2) . . ? C73A C74 C73 25.9(15) . . ? C78A C74 C73 108.6(12) . . ? C73A C74 C74A 67.8(15) . . ? C78A C74 C74A 150.3(14) . . ? C73 C74 C74A 42.7(7) . . ? C73A C74 C75 148.3(18) . . ? C78A C74 C75 128.6(13) . . ? C73 C74 C75 122.8(9) . . ? C74A C74 C75 80.6(9) . . ? C73A C74 C77A 144.1(18) . . ? C78A C74 C77A 62.1(11) . . ? C73 C74 C77A 169.6(9) . . ? C74A C74 C77A 145.4(11) . . ? C75 C74 C77A 66.6(9) . . ? C73A C74 C75A 120.2(19) . . ? C78A C74 C75A 154.1(15) . . ? C73 C74 C75A 95.5(12) . . ? C74A C74 C75A 52.9(12) . . ? C75 C74 C75A 28.6(8) . . ? C77A C74 C75A 92.9(13) . . ? C73A C74 Cl2 95.2(17) . . ? C78A C74 Cl2 12.4(10) . . ? C73 C74 Cl2 120.7(7) . . ? C74A C74 Cl2 162.7(9) . . ? C75 C74 Cl2 116.4(8) . . ? C77A C74 Cl2 50.3(6) . . ? C75A C74 Cl2 143.2(12) . . ? C73A C74 C76A 164.4(17) . . ? C78A C74 C76A 109.0(12) . . ? C73 C74 C76A 141.7(9) . . ? C74A C74 C76A 99.1(10) . . ? C75 C74 C76A 20.4(6) . . ? C77A C74 C76A 47.0(9) . . ? C75A C74 C76A 46.2(11) . . ? Cl2 C74 C76A 97.3(7) . . ? C76A C75 C75A 132(3) . . ? C76A C75 C76 125(2) . . ? C75A C75 C76 29.8(18) . . ? C76A C75 C74 116.8(19) . . ? C75A C75 C74 94(2) . . ? C76 C75 C74 115.8(13) . . ? C76A C75 C77A 58.6(18) . . ? C75A C75 C77A 145(2) . . ? C76 C75 C77A 174.5(12) . . ? C74 C75 C77A 59.7(7) . . ? C76A C75 C74A 155.0(19) . . ? C75A C75 C74A 46.2(19) . . ? C76 C75 C74A 66.9(10) . . ? C74 C75 C74A 49.3(7) . . ? C77A C75 C74A 108.2(9) . . ? C76A C75 Cl2B 113(2) . . ? C75A C75 Cl2B 28.0(19) . . ? C76 C75 Cl2B 16.5(10) . . ? C74 C75 Cl2B 121.7(15) . . ? C77A C75 Cl2B 161.9(12) . . ? C74A C75 Cl2B 73.0(14) . . ? Cl2B C76 C75A 114(4) . . ? Cl2B C76 C75 130(3) . . ? C75A C76 C75 31(2) . . ? Cl2B C76 C77 83(3) . . ? C75A C76 C77 100(3) . . ? C75 C76 C77 124.0(13) . . ? Cl2B C76 C74A 117(3) . . ? C75A C76 C74A 47(2) . . ? C75 C76 C74A 69.0(11) . . ? C77 C76 C74A 55.1(7) . . ? Cl2B C76 C76A 116(3) . . ? C75A C76 C76A 42(2) . . ? C75 C76 C76A 18.6(7) . . ? C77 C76 C76A 141.0(13) . . ? C74A C76 C76A 86.0(11) . . ? Cl2A C77 C78 30.0(4) . . ? Cl2A C77 C76 147.2(9) . . ? C78 C77 C76 117.4(9) . . ? Cl2A C77 Cl2B 155.4(10) . . ? C78 C77 Cl2B 134.3(13) . . ? C76 C77 Cl2B 27.3(9) . . ? Cl2A C77 C74A 72.8(7) . . ? C78 C77 C74A 43.2(7) . . ? C76 C77 C74A 74.5(10) . . ? Cl2B C77 C74A 92.7(14) . . ? Cl2A C77 C75A 122.1(9) . . ? C78 C77 C75A 93.1(10) . . ? C76 C77 C75A 25.9(6) . . ? Cl2B C77 C75A 44.0(14) . . ? C74A C77 C75A 49.9(10) . . ? Cl2A C78 C74A 145.9(13) . . ? Cl2A C78 C73 167.0(11) . . ? C74A C78 C73 45.7(10) . . ? Cl2A C78 C77 73.8(8) . . ? C74A C78 C77 74.3(10) . . ? C73 C78 C77 119.0(9) . . ? Cl2A C78 C73A 172.1(11) . . ? C74A C78 C73A 39.0(10) . . ? C73 C78 C73A 6.7(9) . . ? C77 C78 C73A 112.6(9) . . ? C73 C73A C74 115(4) . . ? C73 C73A C78A 167(3) . . ? C74 C73A C78A 52.8(13) . . ? C73 C73A C74A 45(2) . . ? C74 C73A C74A 72.2(16) . . ? C78A C73A C74A 124.8(17) . . ? C73 C73A Cl1 74(2) . . ? C74 C73A Cl1 168(2) . . ? C78A C73A Cl1 116.7(17) . . ? C74A C73A Cl1 118.5(16) . . ? C73 C73A C78 14(2) . . ? C74 C73A C78 101.6(18) . . ? C78A C73A C78 154.4(16) . . ? C74A C73A C78 30.2(9) . . ? Cl1 C73A C78 88.4(9) . . ? C73 C73A Cl2 169(3) . . ? C74 C73A Cl2 57.3(13) . . ? C78A C73A Cl2 4.8(7) . . ? C74A C73A Cl2 129.4(14) . . ? Cl1 C73A Cl2 112.0(12) . . ? C78 C73A Cl2 158.7(11) . . ? C73 C74A C78 83.5(14) . . ? C73 C74A C73A 27.2(9) . . ? C78 C74A C73A 110.7(16) . . ? C73 C74A C75A 140(2) . . ? C78 C74A C75A 135(2) . . ? C73A C74A C75A 114(2) . . ? C73 C74A C74 66.6(10) . . ? C78 C74A C74 148.8(14) . . ? C73A C74A C74 40.1(9) . . ? C75A C74A C74 73.9(18) . . ? C73 C74A C77 144.2(16) . . ? C78 C74A C77 62.5(9) . . ? C73A C74A C77 168.1(13) . . ? C75A C74A C77 72.9(17) . . ? C74 C74A C77 143.2(12) . . ? C73 C74A Cl2A 96.9(13) . . ? C78 C74A Cl2A 13.6(6) . . ? C73A C74A Cl2A 124.0(14) . . ? C75A C74A Cl2A 122.3(19) . . ? C74 C74A Cl2A 162.2(11) . . ? C77 C74A Cl2A 50.0(6) . . ? C73 C74A C76 156.8(14) . . ? C78 C74A C76 112.6(13) . . ? C73A C74A C76 133.8(14) . . ? C75A C74A C76 23.9(13) . . ? C74 C74A C76 93.9(10) . . ? C77 C74A C76 50.4(8) . . ? Cl2A C74A C76 100.4(9) . . ? C73 C74A C75 116.4(14) . . ? C78 C74A C75 155.1(13) . . ? C73A C74A C75 90.2(12) . . ? C75A C74A C75 24.7(14) . . ? C74 C74A C75 50.2(7) . . ? C77 C74A C75 94.4(9) . . ? Cl2A C74A C75 144.2(10) . . ? C76 C74A C75 44.0(7) . . ? C73 C74A Cl2B 171.3(16) . . ? C78 C74A Cl2B 105.0(13) . . ? C73A C74A Cl2B 144.2(15) . . ? C75A C74A Cl2B 30.8(18) . . ? C74 C74A Cl2B 104.7(11) . . ? C77 C74A Cl2B 43.5(9) . . ? Cl2A C74A Cl2B 91.7(10) . . ? C76 C74A Cl2B 16.5(6) . . ? C75 C74A Cl2B 54.9(8) . . ? C76 C75A C75 119(3) . . ? C76 C75A Cl2B 31(2) . . ? C75 C75A Cl2B 134(3) . . ? C76 C75A C74A 109(3) . . ? C75 C75A C74A 109(3) . . ? Cl2B C75A C74A 114(3) . . ? C76 C75A C76A 116(3) . . ? C75 C75A C76A 22.7(15) . . ? Cl2B C75A C76A 119(2) . . ? C74A C75A C76A 127(3) . . ? C76 C75A C74 145(2) . . ? C75 C75A C74 58(2) . . ? Cl2B C75A C74 167(3) . . ? C74A C75A C74 53.3(11) . . ? C76A C75A C74 73.9(19) . . ? C76 C75A C77 54(2) . . ? C75 C75A C77 149(2) . . ? Cl2B C75A C77 59(2) . . ? C74A C75A C77 57.2(13) . . ? C76A C75A C77 167.1(17) . . ? C74 C75A C77 108.8(12) . . ? C75 C76A C77A 95(2) . . ? C75 C76A C75A 25.3(17) . . ? C77A C76A C75A 112.9(19) . . ? C75 C76A C74 42.8(15) . . ? C77A C76A C74 53.4(9) . . ? C75A C76A C74 59.9(14) . . ? C75 C76A C76 36.5(15) . . ? C77A C76A C76 131.1(15) . . ? C75A C76A C76 21.7(9) . . ? C74 C76A C76 78.1(10) . . ? C76A C77A Cl2 152.2(14) . . ? C76A C77A C78A 122.9(15) . . ? Cl2 C77A C78A 29.6(8) . . ? C76A C77A C74 79.7(12) . . ? Cl2 C77A C74 72.6(7) . . ? C78A C77A C74 43.3(9) . . ? C76A C77A C75 26.7(7) . . ? Cl2 C77A C75 125.6(10) . . ? C78A C77A C75 96.9(12) . . ? C74 C77A C75 53.7(7) . . ? Cl2 C78A C74 149(2) . . ? Cl2 C78A C73A 166(2) . . ? C74 C78A C73A 44.2(13) . . ? Cl2 C78A C77A 75.3(17) . . ? C74 C78A C77A 74.6(11) . . ? C73A C78A C77A 118.4(17) . . ? Cl2 C78A C73 168.7(16) . . ? C74 C78A C73 40.4(9) . . ? C73A C78A C73 4.4(11) . . ? C77A C78A C73 114.9(12) . . ? C83A Cl3 C84A 76(3) . . ? C83A Cl3 C79 58(2) . . ? C84A Cl3 C79 17(3) . . ? C82A Cl4 C81A 52(3) . . ? C82A Cl4 C80 29(3) . . ? C81A Cl4 C80 23.5(16) . . ? C84 Cl3A C83 65.2(6) . . ? C84 Cl3A C79A 13.1(17) . . ? C83 Cl3A C79A 54.2(17) . . ? C82 Cl4A C81 52.1(13) . . ? C82 Cl4A C80A 27.3(15) . . ? C81 Cl4A C80A 27.8(10) . . ? C82 Cl4A C83 33.0(11) . . ? C81 Cl4A C83 83.1(6) . . ? C80A Cl4A C83 55.7(11) . . ? C81 Cl5 C81A 42(3) . . ? C81 Cl5 C80 38.5(13) . . ? C81A Cl5 C80 3(2) . . ? C84A C79 C79A 116(4) . . ? C84A C79 C80 144(3) . . ? C79A C79 C80 100(3) . . ? C84A C79 C84 96(3) . . ? C79A C79 C84 21(3) . . ? C80 C79 C84 120.5(6) . . ? C84A C79 C83A 54(3) . . ? C79A C79 C83A 169(3) . . ? C80 C79 C83A 89.8(16) . . ? C84 C79 C83A 149.7(17) . . ? C84A C79 Cl3 23(3) . . ? C79A C79 Cl3 138(3) . . ? C80 C79 Cl3 121.2(4) . . ? C84 C79 Cl3 118.3(5) . . ? C83A C79 Cl3 31.4(16) . . ? C84A C79 C80A 171(3) . . ? C79A C79 C80A 55(3) . . ? C80 C79 C80A 45.4(10) . . ? C84 C79 C80A 75.2(11) . . ? C83A C79 C80A 135.2(19) . . ? Cl3 C79 C80A 166.3(10) . . ? C84A C79 C82A 110(3) . . ? C79A C79 C82A 134(3) . . ? C80 C79 C82A 34.4(10) . . ? C84 C79 C82A 154.8(12) . . ? C83A C79 C82A 55.5(19) . . ? Cl3 C79 C82A 86.9(10) . . ? C80A C79 C82A 79.7(14) . . ? C81A C80 C82A 89(4) . . ? C81A C80 C80A 85(4) . . ? C82A C80 C80A 173(3) . . ? C81A C80 C79 166(4) . . ? C82A C80 C79 103(2) . . ? C80A C80 C79 83.5(16) . . ? C81A C80 C81 49(4) . . ? C82A C80 C81 138(2) . . ? C80A C80 C81 36.1(15) . . ? C79 C80 C81 119.5(6) . . ? C81A C80 Cl4 71(4) . . ? C82A C80 Cl4 18(2) . . ? C80A C80 Cl4 155.5(16) . . ? C79 C80 Cl4 120.8(5) . . ? C81 C80 Cl4 119.7(6) . . ? C81A C80 C79A 135(4) . . ? C82A C80 C79A 135(3) . . ? C80A C80 C79A 51(2) . . ? C79 C80 C79A 32.0(16) . . ? C81 C80 C79A 87.6(17) . . ? Cl4 C80 C79A 152.4(17) . . ? C81A C80 C83A 144(4) . . ? C82A C80 C83A 56(2) . . ? C80A C80 C83A 130.4(19) . . ? C79 C80 C83A 47.0(11) . . ? C81 C80 C83A 166.5(12) . . ? Cl4 C80 C83A 73.9(11) . . ? C79A C80 C83A 79(2) . . ? C81A C80 Cl5 7(4) . . ? C82A C80 Cl5 95(3) . . ? C80A C80 Cl5 78(3) . . ? C79 C80 Cl5 160.4(19) . . ? C81 C80 Cl5 43(2) . . ? Cl4 C80 Cl5 77(2) . . ? C79A C80 Cl5 129(3) . . ? C83A C80 Cl5 151(2) . . ? C80A C81 C81A 92(3) . . ? C80A C81 C80 63(2) . . ? C81A C81 C80 29(2) . . ? C80A C81 C82 57(2) . . ? C81A C81 C82 149(3) . . ? C80 C81 C82 120.3(7) . . ? C80A C81 Cl5 157(3) . . ? C81A C81 Cl5 70(3) . . ? C80 C81 Cl5 98.7(17) . . ? C82 C81 Cl5 140.0(17) . . ? C80A C81 Cl4A 78(2) . . ? C81A C81 Cl4A 165(2) . . ? C80 C81 Cl4A 141.3(7) . . ? C82 C81 Cl4A 22.5(5) . . ? Cl5 C81 Cl4A 117.5(16) . . ? Cl4A C82 C80A 137(2) . . ? Cl4A C82 C83 131.5(15) . . ? C80A C82 C83 83.1(18) . . ? Cl4A C82 C81 105.4(16) . . ? C80A C82 C81 36.2(16) . . ? C83 C82 C81 119.2(7) . . ? Cl3A C83 C84 57.2(6) . . ? Cl3A C83 C82 171.5(7) . . ? C84 C83 C82 120.2(7) . . ? Cl3A C83 C79A 80(2) . . ? C84 C83 C79A 23.7(18) . . ? C82 C83 C79A 97(2) . . ? Cl3A C83 C80A 132.7(12) . . ? C84 C83 C80A 76.9(12) . . ? C82 C83 C80A 43.4(11) . . ? C79A C83 C80A 53(2) . . ? Cl3A C83 Cl4A 161.9(7) . . ? C84 C83 Cl4A 134.0(7) . . ? C82 C83 Cl4A 15.5(4) . . ? C79A C83 Cl4A 110(2) . . ? C80A C83 Cl4A 57.4(12) . . ? C79A C84 Cl3A 137(6) . . ? C79A C84 C83 84(6) . . ? Cl3A C84 C83 57.6(6) . . ? C79A C84 C79 38(6) . . ? Cl3A C84 C79 171.6(7) . . ? C83 C84 C79 120.3(7) . . ? C79A C84 C84A 65(6) . . ? Cl3A C84 C84A 152.9(18) . . ? C83 C84 C84A 148.9(18) . . ? C79 C84 C84A 28.6(16) . . ? C79A C84 C80A 26(5) . . ? Cl3A C84 C80A 115.7(10) . . ? C83 C84 C80A 59.2(9) . . ? C79 C84 C80A 61.2(9) . . ? C84A C84 C80A 89.7(19) . . ? C84 C79A C79 121(7) . . ? C84 C79A C80A 143(8) . . ? C79 C79A C80A 91(4) . . ? C84 C79A C83 72(6) . . ? C79 C79A C83 160(5) . . ? C80A C79A C83 73(3) . . ? C84 C79A C84A 94(6) . . ? C79 C79A C84A 28(2) . . ? C80A C79A C84A 119(4) . . ? C83 C79A C84A 165(4) . . ? C84 C79A Cl3A 30(4) . . ? C79 C79A Cl3A 150(4) . . ? C80A C79A Cl3A 118(4) . . ? C83 C79A Cl3A 46.1(17) . . ? C84A C79A Cl3A 122(3) . . ? C84 C79A C80 163(7) . . ? C79 C79A C80 48(2) . . ? C80A C79A C80 43.2(18) . . ? C83 C79A C80 116(3) . . ? C84A C79A C80 76(3) . . ? Cl3A C79A C80 162(3) . . ? C81 C80A C82 87(3) . . ? C81 C80A C80 81(2) . . ? C82 C80A C80 166(3) . . ? C81 C80A C81A 51(3) . . ? C82 C80A C81A 138(4) . . ? C80 C80A C81A 30(2) . . ? C81 C80A C79A 166(4) . . ? C82 C80A C79A 107(3) . . ? C80 C80A C79A 85(3) . . ? C81A C80A C79A 115(4) . . ? C81 C80A C83 140(3) . . ? C82 C80A C83 53.5(13) . . ? C80 C80A C83 139(2) . . ? C81A C80A C83 168(3) . . ? C79A C80A C83 54(3) . . ? C81 C80A Cl4A 74(2) . . ? C82 C80A Cl4A 15.3(9) . . ? C80 C80A Cl4A 154(3) . . ? C81A C80A Cl4A 125(3) . . ? C79A C80A Cl4A 120(3) . . ? C83 C80A Cl4A 66.9(11) . . ? C81 C80A C79 132(3) . . ? C82 C80A C79 141(3) . . ? C80 C80A C79 51.2(12) . . ? C81A C80A C79 81(3) . . ? C79A C80A C79 34(2) . . ? C83 C80A C79 87.6(16) . . ? Cl4A C80A C79 154(2) . . ? C81 C80A C84 173(3) . . ? C82 C80A C84 97(2) . . ? C80 C80A C84 94.8(19) . . ? C81A C80A C84 125(3) . . ? C79A C80A C84 10(2) . . ? C83 C80A C84 43.9(8) . . ? Cl4A C80A C84 110.7(16) . . ? C79 C80A C84 43.7(8) . . ? C80 C81A C81 101(5) . . ? C80 C81A C82A 60(4) . . ? C81 C81A C82A 160(5) . . ? C80 C81A C80A 65(4) . . ? C81 C81A C80A 37.1(19) . . ? C82A C81A C80A 125(5) . . ? C80 C81A Cl5 170(6) . . ? C81 C81A Cl5 69(4) . . ? C82A C81A Cl5 130(5) . . ? C80A C81A Cl5 105(5) . . ? C80 C81A Cl4 86(4) . . ? C81 C81A Cl4 168(4) . . ? C82A C81A Cl4 26(2) . . ? C80A C81A Cl4 151(4) . . ? Cl5 C81A Cl4 104(4) . . ? Cl4 C82A C80 133(4) . . ? Cl4 C82A C81A 102(4) . . ? C80 C82A C81A 31(2) . . ? Cl4 C82A C83A 138(4) . . ? C80 C82A C83A 89(3) . . ? C81A C82A C83A 120(4) . . ? Cl4 C82A C79 176(4) . . ? C80 C82A C79 42.7(17) . . ? C81A C82A C79 74(3) . . ? C83A C82A C79 46.6(17) . . ? Cl3 C83A C84A 57(3) . . ? Cl3 C83A C79 90(3) . . ? C84A C83A C79 33(3) . . ? Cl3 C83A C82A 167(4) . . ? C84A C83A C82A 111(4) . . ? C79 C83A C82A 78(2) . . ? Cl3 C83A C80 133(3) . . ? C84A C83A C80 76(3) . . ? C79 C83A C80 43.2(11) . . ? C82A C83A C80 34.7(16) . . ? C79 C84A Cl3 140(5) . . ? C79 C84A C83A 93(4) . . ? Cl3 C84A C83A 47(3) . . ? C79 C84A C79A 36(3) . . ? Cl3 C84A C79A 173(4) . . ? C83A C84A C79A 129(5) . . ? C79 C84A C84 56(3) . . ? Cl3 C84A C84 164(4) . . ? C83A C84A C84 149(5) . . ? C79A C84A C84 20.4(18) . . ? _diffrn_measured_fraction_theta_max 0.880 _diffrn_reflns_theta_full 32.60 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 0.742 _refine_diff_density_min -0.537 _refine_diff_density_rms 0.087 # Attachment '- X70543.CIF' data_x70543 _database_code_depnum_ccdc_archive 'CCDC 746550' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C96 H14 F40' _chemical_formula_weight 1927.07 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 12.3480(10) _cell_length_b 16.0890(10) _cell_length_c 16.6600(10) _cell_angle_alpha 88.074(3) _cell_angle_beta 89.552(3) _cell_angle_gamma 79.563(3) _cell_volume 3253.2(4) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 25000 _cell_measurement_theta_min 5 _cell_measurement_theta_max 33 _exptl_crystal_description plate _exptl_crystal_colour orange _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.967 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1900 _exptl_absorpt_coefficient_mu 0.195 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.90500 _diffrn_radiation_type synchrotron _diffrn_radiation_source 'BL14.2, PSF, BESSY, Berlin, Germany' _diffrn_radiation_monochromator Cu(113) _diffrn_measurement_device_type MAR225 _diffrn_measurement_method CCD _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 44640 _diffrn_reflns_av_R_equivalents 0.0329 _diffrn_reflns_av_sigmaI/netI 0.0276 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 3.33 _diffrn_reflns_theta_max 36.86 _reflns_number_total 11850 _reflns_number_gt 10280 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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. Two C4F8 addends are disordered between two positions each. Hexane molecule of solvation is strongly disordered between several positions. Two C4F8 cyclo groups are disordered. ; _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^)+(0.0700P)^2^+8.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens nodef _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11850 _refine_ls_number_parameters 1362 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0879 _refine_ls_R_factor_gt 0.0783 _refine_ls_wR_factor_ref 0.1922 _refine_ls_wR_factor_gt 0.1859 _refine_ls_goodness_of_fit_ref 1.097 _refine_ls_restrained_S_all 1.097 _refine_ls_shift/su_max 0.005 _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 F71A F 0.5735(3) 0.35126(14) 0.20752(18) 0.0607(8) Uani 1 1 d . . . F71B F 0.4990(3) 0.35222(13) 0.32474(15) 0.0572(7) Uani 1 1 d . . . F72A F 0.3887(3) 0.37102(16) 0.12753(16) 0.0646(8) Uani 1 1 d . . . F72B F 0.4171(3) 0.26647(14) 0.2204(2) 0.0700(9) Uani 1 1 d . . . F73A F 0.2744(3) 0.36969(16) 0.31987(18) 0.0710(9) Uani 1 1 d . . . F73B F 0.2174(2) 0.31511(15) 0.21104(19) 0.0640(8) Uani 1 1 d . . . F74A F 0.1695(3) 0.45652(16) 0.13237(17) 0.0606(8) Uani 1 1 d . . . F74B F 0.1053(2) 0.46311(17) 0.2529(2) 0.0646(8) Uani 1 1 d . . . F75A F 0.6827(2) 0.52303(15) 0.02684(14) 0.0477(6) Uani 1 1 d . . . F75B F 0.6784(2) 0.43030(13) 0.12344(15) 0.0458(6) Uani 1 1 d . . . F76A F 0.8796(2) 0.44358(18) 0.05662(18) 0.0646(8) Uani 1 1 d . . . F76B F 0.8592(2) 0.4544(2) 0.18584(19) 0.0646(8) Uani 1 1 d . . . F77A F 0.9545(3) 0.5758(2) 0.0549(2) 0.0894(13) Uani 1 1 d . . . F77B F 0.9189(2) 0.5897(2) 0.1829(2) 0.0717(10) Uani 1 1 d . . . F78A F 0.7571(3) 0.65729(18) 0.01472(15) 0.0617(8) Uani 1 1 d . . . F78B F 0.8337(2) 0.72474(18) 0.10230(17) 0.0676(9) Uani 1 1 d . . . F79A F 0.0102(3) 0.5607(2) 0.3712(2) 0.0913(13) Uani 1 1 d . . . F79B F -0.0715(2) 0.6903(4) 0.3645(4) 0.134(2) Uani 1 1 d . . . F80A F -0.0819(2) 0.6182(2) 0.5028(2) 0.0712(9) Uani 1 1 d . . . F80B F -0.0352(4) 0.7427(4) 0.4761(4) 0.039(2) Uani 0.402(10) 1 d P . . F80C F 0.0951(6) 0.5505(4) 0.5003(5) 0.0608(19) Uani 0.598(10) 1 d P . . F81B F 0.0032(4) 0.7683(3) 0.5173(4) 0.066(2) Uani 0.598(10) 1 d P . . F81C F 0.1378(8) 0.5515(5) 0.5317(5) 0.0374(19) Uani 0.402(10) 1 d P . . F81D F 0.0268(3) 0.6565(3) 0.6138(2) 0.1026(15) Uani 1 1 d . . . F82A F 0.2367(2) 0.63352(19) 0.60360(17) 0.0653(8) Uani 1 1 d . . . F82B F 0.1606(4) 0.76213(18) 0.5927(2) 0.1000(15) Uani 1 1 d . . . F83A F 0.81682(19) 0.86547(15) 0.14880(16) 0.0482(6) Uani 1 1 d . . . F83B F 0.7698(3) 0.9312(2) 0.26301(17) 0.0381(9) Uani 0.748(5) 1 d P . . F83C F 0.8326(7) 0.8781(5) 0.2602(5) 0.028(2) Uani 0.252(5) 1 d P . . F84A F 0.7766(5) 1.0280(3) 0.1355(3) 0.0510(13) Uani 0.748(5) 1 d P . . F84B F 0.6904(7) 1.0190(4) 0.2659(4) 0.025(2) Uani 0.252(5) 1 d P . . F84C F 0.6653(2) 0.96926(16) 0.06452(12) 0.0506(7) Uani 1 1 d . . . F84D F 0.8120(11) 1.0177(8) 0.1705(7) 0.036(3) Uani 0.252(5) 1 d P . . F85A F 0.6088(3) 1.12347(17) 0.12466(15) 0.0718(10) Uani 1 1 d . . . F85B F 0.5993(3) 1.06726(17) 0.24612(16) 0.0389(10) Uani 0.748(5) 1 d P . . F86A F 0.4044(4) 1.10646(17) 0.1836(2) 0.0413(9) Uani 0.748(5) 1 d P . . F86B F 0.4553(2) 1.05432(14) 0.07140(13) 0.0456(6) Uani 1 1 d . . . F86C F 0.4792(10) 1.0922(5) 0.2054(5) 0.033(2) Uani 0.252(5) 1 d P . . F87A F 0.39216(17) 0.95914(13) 0.55953(12) 0.0326(5) Uani 1 1 d . . . F87B F 0.24700(18) 0.90342(14) 0.58583(13) 0.0399(5) Uani 1 1 d . . . F88A F 0.21649(19) 1.07107(14) 0.56864(14) 0.0453(6) Uani 1 1 d . . . F88B F 0.12060(18) 1.00825(15) 0.48877(15) 0.0457(6) Uani 1 1 d . . . F89A F 0.2010(2) 1.16002(14) 0.44422(16) 0.0528(7) Uani 1 1 d . . . F89B F 0.36311(18) 1.08158(12) 0.43629(13) 0.0367(5) Uani 1 1 d . . . F90A F 0.1144(2) 1.08040(14) 0.33627(17) 0.0525(7) Uani 1 1 d . . . F90B F 0.2668(2) 1.12012(12) 0.29742(14) 0.0489(6) Uani 1 1 d . . . C1 C 0.4776(3) 0.48327(19) 0.2546(2) 0.0287(7) Uani 1 1 d . . . C2 C 0.4451(3) 0.53349(19) 0.1765(2) 0.0291(7) Uani 1 1 d . . . C3 C 0.3338(3) 0.5529(2) 0.1602(2) 0.0316(8) Uani 1 1 d . . . C4 C 0.2415(3) 0.5440(2) 0.2213(2) 0.0343(8) Uani 1 1 d . . . C5 C 0.2839(3) 0.5500(2) 0.3060(2) 0.0308(8) Uani 1 1 d . . . C6 C 0.3915(3) 0.51470(18) 0.3197(2) 0.0287(7) Uani 1 1 d . . . C7 C 0.4459(3) 0.52912(18) 0.3902(2) 0.0270(7) Uani 1 1 d . . . C8 C 0.5612(3) 0.52682(18) 0.3738(2) 0.0280(7) Uani 1 1 d . . . C9 C 0.5807(3) 0.50957(18) 0.2908(2) 0.0271(7) Uani 1 1 d . . . C10 C 0.6494(3) 0.5531(2) 0.2481(2) 0.0290(7) Uani 1 1 d . . . C11 C 0.6385(3) 0.5740(2) 0.1585(2) 0.0322(8) Uani 1 1 d . . . C12 C 0.5183(3) 0.5781(2) 0.1335(2) 0.0301(7) Uani 1 1 d . . . C13 C 0.4762(3) 0.6386(2) 0.0757(2) 0.0336(8) Uani 1 1 d . . . C14 C 0.3633(4) 0.6548(2) 0.0562(2) 0.0361(9) Uani 1 1 d . . . C15 C 0.2916(3) 0.6127(2) 0.1000(2) 0.0358(8) Uani 1 1 d . . . C16 C 0.1838(3) 0.6560(2) 0.1219(2) 0.0388(9) Uani 1 1 d . . . C17 C 0.1564(3) 0.6229(2) 0.1983(2) 0.0372(9) Uani 1 1 d . . . C18 C 0.1018(3) 0.6761(2) 0.2537(3) 0.0385(9) Uani 1 1 d . . . C19 C 0.1191(3) 0.6648(2) 0.3450(3) 0.0362(9) Uani 1 1 d . . . C20 C 0.2268(3) 0.6057(2) 0.3639(2) 0.0315(8) Uani 1 1 d . . . C21 C 0.2809(3) 0.6224(2) 0.4316(2) 0.0291(7) Uani 1 1 d . . . C22 C 0.3910(3) 0.58334(19) 0.4463(2) 0.0273(7) Uani 1 1 d . . . C23 C 0.4475(3) 0.63867(19) 0.49042(19) 0.0266(7) Uani 1 1 d . . . C24 C 0.5584(3) 0.63684(19) 0.47441(19) 0.0248(6) Uani 1 1 d . . . C25 C 0.6160(3) 0.58029(19) 0.4150(2) 0.0269(7) Uani 1 1 d . . . C26 C 0.6890(3) 0.6242(2) 0.3706(2) 0.0273(7) Uani 1 1 d . . . C27 C 0.7013(3) 0.6132(2) 0.2883(2) 0.0290(7) Uani 1 1 d . . . C28 C 0.7112(3) 0.6825(2) 0.2345(2) 0.0297(7) Uani 1 1 d . . . C29 C 0.6827(3) 0.6649(2) 0.1485(2) 0.0330(8) Uani 1 1 d . . . C30 C 0.5983(3) 0.7388(2) 0.1158(2) 0.0339(8) Uani 1 1 d . . . C31 C 0.5163(4) 0.7203(2) 0.06679(19) 0.0351(9) Uani 1 1 d . . . C32 C 0.4258(4) 0.7815(2) 0.0430(2) 0.0395(10) Uani 1 1 d . . . C33 C 0.3293(4) 0.7431(2) 0.0336(2) 0.0404(10) Uani 1 1 d . . . C34 C 0.2264(4) 0.7857(2) 0.0549(2) 0.0426(10) Uani 1 1 d . . . C35 C 0.1513(4) 0.7411(3) 0.0996(3) 0.0430(9) Uani 1 1 d . . . C36 C 0.0946(3) 0.7973(2) 0.1574(3) 0.0417(9) Uani 1 1 d . . . C37 C 0.0731(3) 0.7647(2) 0.2325(3) 0.0403(9) Uani 1 1 d . . . C38 C 0.0918(3) 0.8113(2) 0.3027(3) 0.0364(8) Uani 1 1 d . . . C39 C 0.1291(3) 0.7560(2) 0.3663(2) 0.0336(8) Uani 1 1 d . . . C40 C 0.1998(3) 0.7759(2) 0.4231(2) 0.0293(7) Uani 1 1 d . . . C41 C 0.2539(3) 0.7040(2) 0.4792(2) 0.0294(7) Uani 1 1 d . . . C42 C 0.3707(3) 0.7157(2) 0.50271(19) 0.0248(7) Uani 1 1 d . . . C43 C 0.4069(3) 0.79129(19) 0.49485(18) 0.0227(6) Uani 1 1 d . . . C44 C 0.5208(3) 0.79018(19) 0.47433(18) 0.0225(6) Uani 1 1 d . . . C45 C 0.5964(3) 0.7158(2) 0.46599(19) 0.0242(6) Uani 1 1 d . . . C46 C 0.6776(3) 0.7077(2) 0.40169(19) 0.0248(7) Uani 1 1 d . . . C47 C 0.6810(3) 0.7745(2) 0.3478(2) 0.0260(7) Uani 1 1 d . . . C48 C 0.7024(3) 0.7626(2) 0.2638(2) 0.0284(7) Uani 1 1 d . . . C49 C 0.6529(3) 0.8436(2) 0.2170(2) 0.0320(8) Uani 1 1 d . . . C50 C 0.5865(3) 0.8227(2) 0.14592(19) 0.0321(8) Uani 1 1 d . . . C51 C 0.4937(4) 0.8817(2) 0.12572(19) 0.0354(9) Uani 1 1 d . . . C52 C 0.4125(4) 0.8628(2) 0.0734(2) 0.0376(9) Uani 1 1 d . . . C53 C 0.3061(4) 0.9081(2) 0.0948(2) 0.0417(10) Uani 1 1 d . . . C54 C 0.2126(4) 0.8708(2) 0.0860(2) 0.0435(10) Uani 1 1 d . . . C55 C 0.1331(4) 0.8776(2) 0.1482(3) 0.0426(10) Uani 1 1 d . . . C56 C 0.1493(4) 0.9228(2) 0.2159(3) 0.0397(9) Uani 1 1 d . . . C57 C 0.1280(3) 0.8882(2) 0.2939(2) 0.0351(8) Uani 1 1 d . . . C58 C 0.2024(3) 0.9086(2) 0.3507(2) 0.0311(8) Uani 1 1 d . . . C59 C 0.2374(3) 0.8550(2) 0.4147(2) 0.0269(7) Uani 1 1 d . . . C60 C 0.3359(3) 0.87368(19) 0.46127(19) 0.0252(7) Uani 1 1 d . . . C61 C 0.4173(3) 0.90432(18) 0.40162(19) 0.0232(6) Uani 1 1 d . . . C62 C 0.5240(3) 0.85896(18) 0.41724(18) 0.0213(6) Uani 1 1 d . . . C63 C 0.6022(3) 0.85110(19) 0.35638(18) 0.0236(7) Uani 1 1 d . . . C64 C 0.5729(3) 0.88841(19) 0.28031(18) 0.0259(7) Uani 1 1 d . . . C65 C 0.4696(3) 0.93482(18) 0.26513(19) 0.0272(7) Uani 1 1 d . . . C66 C 0.4412(4) 0.9563(2) 0.1775(2) 0.0346(9) Uani 1 1 d . . . C67 C 0.3188(4) 0.95820(19) 0.1629(2) 0.0366(9) Uani 1 1 d . . . C68 C 0.2412(4) 0.9656(2) 0.2224(2) 0.0367(9) Uani 1 1 d . . . C69 C 0.2674(3) 0.97324(19) 0.3118(2) 0.0313(8) Uani 1 1 d . . . C70 C 0.3895(3) 0.94308(18) 0.32751(19) 0.0267(7) Uani 1 1 d . . . C71 C 0.4861(3) 0.3854(2) 0.2495(2) 0.0354(8) Uani 1 1 d . . . C72 C 0.3888(4) 0.3517(2) 0.2084(3) 0.0545(12) Uani 1 1 d . . . C73 C 0.2711(4) 0.3755(2) 0.2355(3) 0.0561(13) Uani 1 1 d . . . C74 C 0.1967(3) 0.4609(2) 0.2096(3) 0.0410(9) Uani 1 1 d . . . C75 C 0.7079(3) 0.5052(2) 0.1057(2) 0.0397(9) Uani 1 1 d . . . C76 C 0.8318(4) 0.4934(3) 0.1143(3) 0.0503(11) Uani 1 1 d . . . C77 C 0.8755(4) 0.5787(3) 0.1109(3) 0.0591(14) Uani 1 1 d . . . C78 C 0.7862(4) 0.6557(3) 0.0934(3) 0.0504(12) Uani 1 1 d . . . C79 C 0.0201(3) 0.6381(3) 0.3894(3) 0.0468(11) Uani 1 1 d . . . C80 C 0.0136(5) 0.6401(5) 0.4805(4) 0.088(2) Uani 1 1 d . . . C81 C 0.0874(8) 0.6326(8) 0.5400(6) 0.038(3) Uani 0.402(10) 1 d P . . C81A C 0.0576(7) 0.6911(7) 0.5424(6) 0.060(3) Uani 0.598(10) 1 d P . . C82 C 0.1818(3) 0.6916(3) 0.5532(2) 0.0390(9) Uani 1 1 d . . . C83 C 0.7370(4) 0.9023(3) 0.1952(2) 0.0411(10) Uani 1 1 d . . . C84 C 0.6894(7) 0.9880(4) 0.1403(4) 0.0381(15) Uani 0.748(5) 1 d P . . C84A C 0.7191(14) 0.9874(9) 0.1919(10) 0.032(4) Uani 0.252(5) 1 d P . . C85 C 0.5892(6) 1.0549(3) 0.1669(3) 0.0364(13) Uani 0.748(5) 1 d P . . C85A C 0.6296(17) 1.0258(11) 0.1323(11) 0.026(3) Uani 0.252(5) 1 d P . . C86 C 0.4783(4) 1.0394(2) 0.1492(2) 0.0459(11) Uani 1 1 d . . . C87 C 0.2999(3) 0.9391(2) 0.5264(2) 0.0303(7) Uani 1 1 d . . . C88 C 0.2216(3) 1.0237(2) 0.5027(2) 0.0382(9) Uani 1 1 d . . . C89 C 0.2540(3) 1.0805(2) 0.4317(3) 0.0385(9) Uani 1 1 d . . . C90 C 0.2254(4) 1.0624(2) 0.3434(2) 0.0394(9) Uani 1 1 d . . . C91 C 0.0595(15) 0.7818(10) 0.8725(12) 0.100(5) Uani 0.50 1 d P . . C92 C 0.0087(12) 0.8759(9) 0.9051(9) 0.083(4) Uani 0.50 1 d P . . C93 C -0.190(2) 0.8368(10) 0.9303(10) 0.111(7) Uani 0.50 1 d P . . C94 C 0.209(2) 0.7853(16) 0.7725(15) 0.118(7) Uani 0.50 1 d P . . C95 C 0.0060(17) 0.7599(12) 0.8154(17) 0.130(8) Uani 0.50 1 d P . . C96 C -0.0466(18) 0.8195(11) 0.863(2) 0.183(15) Uani 0.50 1 d P . . C97 C 0.126(3) 0.8291(16) 0.7643(12) 0.141(10) Uani 0.50 1 d P . . C98 C 0.166(2) 0.759(2) 0.821(2) 0.154(12) Uani 0.50 1 d P . . C99 C -0.065(2) 0.914(2) 0.9736(11) 0.194(17) Uani 0.50 1 d P . . C100 C 0.086(8) 0.793(7) 0.802(3) 0.53(2) Uani 0.50 1 d P . . C101 C -0.077(4) 0.858(3) 0.9492(13) 0.21(2) Uani 0.50 1 d P . . C102 C -0.049(5) 0.768(3) 0.9170(19) 0.31(4) Uani 0.50 1 d P . . 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 F71A 0.085(2) 0.0218(10) 0.0761(18) -0.0183(11) 0.0279(16) -0.0108(11) F71B 0.101(2) 0.0194(10) 0.0528(14) 0.0015(10) -0.0090(15) -0.0161(12) F72A 0.115(3) 0.0361(13) 0.0496(14) -0.0139(11) 0.0012(16) -0.0304(15) F72B 0.082(2) 0.0171(10) 0.116(2) -0.0161(13) -0.0024(19) -0.0202(12) F73A 0.117(3) 0.0373(13) 0.0695(18) -0.0053(12) 0.0252(18) -0.0440(16) F73B 0.0751(18) 0.0311(12) 0.097(2) -0.0133(13) -0.0040(16) -0.0382(13) F74A 0.0817(19) 0.0424(13) 0.0684(17) -0.0109(12) -0.0235(15) -0.0374(14) F74B 0.0613(16) 0.0503(15) 0.095(2) -0.0221(15) 0.0178(16) -0.0413(13) F75A 0.0630(15) 0.0462(13) 0.0392(12) -0.0250(10) 0.0121(12) -0.0198(12) F75B 0.0534(14) 0.0277(10) 0.0592(14) -0.0207(10) 0.0128(12) -0.0122(10) F76A 0.0553(15) 0.0640(16) 0.0783(19) -0.0470(15) 0.0273(15) -0.0140(13) F76B 0.0432(15) 0.084(2) 0.0669(18) -0.0218(16) 0.0056(15) -0.0094(14) F77A 0.075(2) 0.092(2) 0.115(3) -0.068(2) 0.070(2) -0.0436(18) F77B 0.0394(13) 0.092(2) 0.089(2) -0.0625(19) 0.0069(14) -0.0161(14) F78A 0.091(2) 0.0637(16) 0.0416(13) -0.0291(12) 0.0350(14) -0.0403(15) F78B 0.0765(18) 0.0689(17) 0.0755(18) -0.0476(15) 0.0519(16) -0.0557(15) F79A 0.097(2) 0.089(2) 0.115(3) -0.058(2) 0.057(2) -0.081(2) F79B 0.0195(14) 0.182(5) 0.193(5) 0.096(4) 0.005(2) -0.015(2) F80A 0.0461(15) 0.086(2) 0.095(2) -0.0299(18) 0.0377(15) -0.0468(15) F80B 0.022(3) 0.048(3) 0.051(4) -0.025(3) 0.007(3) -0.011(2) F80C 0.050(4) 0.057(3) 0.084(5) -0.003(3) 0.024(3) -0.033(3) F81B 0.028(2) 0.071(3) 0.103(5) -0.026(3) 0.021(3) -0.014(2) F81C 0.041(4) 0.032(3) 0.046(4) -0.005(3) 0.008(3) -0.023(3) F81D 0.069(2) 0.195(4) 0.0648(19) -0.013(2) 0.0356(18) -0.080(3) F82A 0.0627(18) 0.0713(18) 0.0562(16) 0.0247(14) 0.0293(15) -0.0030(14) F82B 0.148(3) 0.0469(15) 0.104(3) -0.0158(16) 0.102(3) -0.0174(18) F83A 0.0441(13) 0.0418(12) 0.0661(15) -0.0089(11) 0.0235(12) -0.0268(10) F83B 0.049(2) 0.0416(18) 0.0330(14) -0.0052(13) 0.0042(14) -0.0341(17) F83C 0.026(4) 0.024(4) 0.037(4) -0.006(3) 0.004(4) -0.014(4) F84A 0.070(4) 0.048(2) 0.048(2) 0.002(2) 0.010(2) -0.047(3) F84B 0.038(5) 0.019(3) 0.022(4) -0.002(3) -0.003(3) -0.012(3) F84C 0.0773(18) 0.0608(15) 0.0262(10) -0.0085(10) 0.0107(11) -0.0454(14) F84D 0.046(7) 0.031(5) 0.040(6) -0.003(5) 0.011(6) -0.032(5) F85A 0.142(3) 0.0462(14) 0.0467(13) 0.0200(11) -0.0243(16) -0.0708(18) F85B 0.068(2) 0.0285(14) 0.0289(14) -0.0039(11) -0.0024(15) -0.0307(16) F86A 0.071(3) 0.0154(13) 0.0415(17) -0.0039(12) -0.0049(19) -0.0172(16) F86B 0.0725(17) 0.0336(11) 0.0350(11) 0.0143(9) -0.0109(12) -0.0235(11) F86C 0.055(7) 0.015(4) 0.035(5) -0.005(3) -0.001(5) -0.017(4) F87A 0.0322(10) 0.0332(10) 0.0335(10) -0.0119(8) -0.0019(9) -0.0070(9) F87B 0.0382(12) 0.0462(12) 0.0366(11) -0.0121(10) 0.0136(10) -0.0102(10) F88A 0.0431(13) 0.0419(12) 0.0496(13) -0.0276(11) 0.0019(11) 0.0006(10) F88B 0.0285(11) 0.0462(12) 0.0613(15) -0.0242(12) -0.0015(11) -0.0002(10) F89A 0.0627(16) 0.0258(10) 0.0649(16) -0.0223(11) -0.0099(14) 0.0095(11) F89B 0.0455(12) 0.0247(9) 0.0417(11) -0.0124(9) -0.0059(10) -0.0088(9) F90A 0.0527(15) 0.0313(11) 0.0683(16) -0.0164(11) -0.0245(14) 0.0099(11) F90B 0.0808(18) 0.0156(9) 0.0495(13) -0.0030(9) -0.0202(13) -0.0054(10) C1 0.0357(18) 0.0162(13) 0.0369(17) -0.0040(13) -0.0007(16) -0.0109(13) C2 0.0402(19) 0.0167(13) 0.0337(17) -0.0086(13) -0.0010(16) -0.0124(14) C3 0.044(2) 0.0194(14) 0.0364(17) -0.0102(13) -0.0026(17) -0.0185(15) C4 0.0353(19) 0.0243(15) 0.048(2) -0.0064(15) -0.0025(17) -0.0173(15) C5 0.0337(18) 0.0183(14) 0.0450(19) 0.0007(14) 0.0031(16) -0.0178(13) C6 0.0375(19) 0.0137(13) 0.0386(18) 0.0009(13) 0.0028(16) -0.0145(13) C7 0.0336(18) 0.0130(12) 0.0355(17) 0.0060(12) 0.0031(15) -0.0086(12) C8 0.0328(18) 0.0137(13) 0.0369(17) 0.0027(13) -0.0022(16) -0.0029(12) C9 0.0305(17) 0.0142(13) 0.0369(17) -0.0039(12) -0.0020(15) -0.0039(12) C10 0.0259(16) 0.0234(15) 0.0382(18) -0.0124(14) 0.0028(15) -0.0041(13) C11 0.0393(19) 0.0266(16) 0.0347(17) -0.0123(14) 0.0066(16) -0.0150(15) C12 0.0414(19) 0.0212(14) 0.0309(16) -0.0123(13) 0.0038(16) -0.0124(14) C13 0.056(2) 0.0244(15) 0.0265(15) -0.0121(13) 0.0048(17) -0.0222(16) C14 0.059(2) 0.0252(16) 0.0295(16) -0.0092(14) -0.0050(18) -0.0202(17) C15 0.051(2) 0.0236(15) 0.0382(18) -0.0115(14) -0.0082(18) -0.0199(16) C16 0.047(2) 0.0304(17) 0.045(2) -0.0117(16) -0.0117(19) -0.0201(17) C17 0.0341(19) 0.0298(17) 0.054(2) -0.0126(16) -0.0079(18) -0.0196(15) C18 0.0283(18) 0.0350(18) 0.057(2) -0.0080(18) -0.0077(18) -0.0181(16) C19 0.0256(17) 0.0331(18) 0.055(2) -0.0118(17) 0.0039(17) -0.0173(15) C20 0.0286(17) 0.0246(15) 0.0463(19) -0.0001(14) 0.0053(16) -0.0188(14) C21 0.0284(17) 0.0237(14) 0.0388(18) 0.0010(14) 0.0113(16) -0.0150(13) C22 0.0337(18) 0.0210(14) 0.0302(16) 0.0074(13) 0.0026(15) -0.0145(13) C23 0.0338(18) 0.0222(14) 0.0255(15) 0.0049(12) 0.0028(15) -0.0107(13) C24 0.0296(17) 0.0211(14) 0.0241(14) 0.0060(12) -0.0037(14) -0.0071(13) C25 0.0293(17) 0.0196(14) 0.0305(16) 0.0018(13) -0.0025(15) -0.0015(13) C26 0.0209(15) 0.0249(15) 0.0364(17) -0.0063(14) 0.0002(15) -0.0042(12) C27 0.0241(16) 0.0274(15) 0.0372(18) -0.0128(14) 0.0064(15) -0.0072(13) C28 0.0241(16) 0.0333(17) 0.0354(17) -0.0130(15) 0.0090(15) -0.0130(14) C29 0.0396(19) 0.0307(16) 0.0343(17) -0.0142(14) 0.0125(16) -0.0198(15) C30 0.053(2) 0.0307(17) 0.0252(15) -0.0088(13) 0.0132(16) -0.0257(16) C31 0.064(3) 0.0253(16) 0.0220(15) -0.0069(13) 0.0053(17) -0.0235(17) C32 0.074(3) 0.0282(17) 0.0230(15) -0.0038(14) -0.0039(18) -0.0268(19) C33 0.069(3) 0.0293(17) 0.0278(17) -0.0045(14) -0.0143(19) -0.0220(19) C34 0.069(3) 0.0287(17) 0.0340(18) -0.0035(15) -0.022(2) -0.0169(19) C35 0.051(2) 0.0352(19) 0.047(2) -0.0083(17) -0.022(2) -0.0170(18) C36 0.040(2) 0.0332(18) 0.054(2) -0.0079(18) -0.023(2) -0.0085(17) C37 0.0259(18) 0.0357(19) 0.061(3) -0.0145(19) -0.0145(19) -0.0076(15) C38 0.0226(17) 0.0332(18) 0.054(2) -0.0124(17) -0.0092(18) -0.0042(15) C39 0.0216(16) 0.0322(17) 0.049(2) -0.0104(16) 0.0041(17) -0.0087(14) C40 0.0189(15) 0.0299(16) 0.0409(18) -0.0078(14) 0.0057(15) -0.0084(13) C41 0.0259(16) 0.0294(16) 0.0360(17) -0.0029(14) 0.0084(15) -0.0134(13) C42 0.0250(16) 0.0264(15) 0.0241(14) 0.0026(12) 0.0039(14) -0.0087(13) C43 0.0237(15) 0.0243(14) 0.0212(14) -0.0020(12) 0.0015(13) -0.0069(12) C44 0.0256(16) 0.0233(14) 0.0212(14) -0.0047(12) 0.0018(13) -0.0110(12) C45 0.0252(16) 0.0241(14) 0.0254(15) -0.0027(12) -0.0013(14) -0.0096(13) C46 0.0184(14) 0.0291(15) 0.0291(15) -0.0065(13) -0.0007(14) -0.0095(13) C47 0.0218(15) 0.0277(15) 0.0330(16) -0.0099(13) 0.0045(14) -0.0151(13) C48 0.0276(16) 0.0321(16) 0.0311(16) -0.0095(14) 0.0089(15) -0.0188(14) C49 0.045(2) 0.0302(16) 0.0287(16) -0.0084(14) 0.0117(16) -0.0276(16) C50 0.052(2) 0.0277(16) 0.0248(15) -0.0052(13) 0.0093(16) -0.0276(16) C51 0.069(3) 0.0214(15) 0.0234(15) -0.0007(13) 0.0033(17) -0.0291(17) C52 0.074(3) 0.0223(15) 0.0217(15) 0.0027(13) -0.0068(18) -0.0243(18) C53 0.081(3) 0.0194(15) 0.0281(17) 0.0025(13) -0.016(2) -0.0176(18) C54 0.070(3) 0.0254(17) 0.0366(19) -0.0001(15) -0.026(2) -0.0108(19) C55 0.051(2) 0.0266(17) 0.049(2) -0.0031(16) -0.032(2) -0.0029(17) C56 0.048(2) 0.0218(15) 0.048(2) -0.0048(15) -0.020(2) -0.0005(16) C57 0.0292(18) 0.0265(16) 0.047(2) -0.0093(15) -0.0123(18) 0.0021(14) C58 0.0306(18) 0.0214(14) 0.0416(19) -0.0110(14) -0.0013(16) -0.0033(13) C59 0.0224(16) 0.0240(15) 0.0343(17) -0.0083(13) 0.0014(15) -0.0030(13) C60 0.0264(16) 0.0227(14) 0.0281(15) -0.0045(13) 0.0034(14) -0.0085(13) C61 0.0303(16) 0.0157(12) 0.0264(15) -0.0065(12) 0.0018(14) -0.0109(12) C62 0.0258(15) 0.0168(13) 0.0244(14) -0.0047(11) -0.0014(13) -0.0118(12) C63 0.0291(16) 0.0209(13) 0.0259(14) -0.0054(12) 0.0010(14) -0.0172(13) C64 0.0403(19) 0.0190(13) 0.0246(14) -0.0040(12) 0.0046(15) -0.0220(14) C65 0.048(2) 0.0139(13) 0.0240(14) 0.0000(11) -0.0044(15) -0.0171(14) C66 0.065(3) 0.0177(14) 0.0260(15) 0.0016(13) -0.0060(17) -0.0221(16) C67 0.067(3) 0.0132(13) 0.0312(17) 0.0046(13) -0.0171(19) -0.0123(16) C68 0.057(2) 0.0144(14) 0.0380(19) -0.0013(13) -0.0215(19) -0.0047(15) C69 0.042(2) 0.0150(13) 0.0373(18) -0.0056(13) -0.0095(17) -0.0042(14) C70 0.0424(19) 0.0120(12) 0.0292(15) -0.0053(12) -0.0029(15) -0.0131(13) C71 0.046(2) 0.0187(15) 0.0428(19) -0.0007(14) -0.0044(18) -0.0102(15) C72 0.072(3) 0.0195(17) 0.077(3) -0.0102(19) -0.001(3) -0.0206(19) C73 0.064(3) 0.0238(18) 0.088(4) -0.009(2) -0.005(3) -0.0277(19) C74 0.046(2) 0.0332(18) 0.051(2) -0.0093(17) 0.0010(19) -0.0252(17) C75 0.050(2) 0.0336(18) 0.0393(19) -0.0175(16) 0.0077(19) -0.0157(17) C76 0.050(2) 0.053(2) 0.052(3) -0.029(2) 0.016(2) -0.012(2) C77 0.044(2) 0.071(3) 0.071(3) -0.047(3) 0.028(2) -0.027(2) C78 0.063(3) 0.052(2) 0.048(2) -0.031(2) 0.029(2) -0.036(2) C79 0.0259(19) 0.054(2) 0.068(3) -0.013(2) 0.005(2) -0.0243(18) C80 0.061(3) 0.144(6) 0.084(4) -0.044(4) 0.036(3) -0.081(4) C81 0.037(5) 0.042(6) 0.039(5) -0.010(4) 0.024(5) -0.018(5) C81A 0.038(4) 0.067(7) 0.078(6) -0.008(5) 0.028(4) -0.022(4) C82 0.035(2) 0.042(2) 0.044(2) -0.0068(17) 0.0152(18) -0.0165(17) C83 0.058(3) 0.045(2) 0.0326(17) -0.0102(16) 0.0123(18) -0.040(2) C84 0.057(4) 0.038(3) 0.030(3) -0.004(3) 0.006(3) -0.036(3) C84A 0.048(9) 0.026(7) 0.029(8) -0.007(6) 0.012(7) -0.026(6) C85 0.068(4) 0.019(2) 0.029(2) 0.000(2) -0.001(3) -0.025(3) C85A 0.033(9) 0.012(6) 0.037(10) -0.001(7) -0.007(9) -0.011(6) C86 0.098(4) 0.0203(16) 0.0262(16) 0.0014(13) -0.003(2) -0.030(2) C87 0.0286(17) 0.0341(17) 0.0300(16) -0.0105(14) 0.0039(15) -0.0090(14) C88 0.0316(18) 0.0352(18) 0.047(2) -0.0235(17) -0.0007(18) -0.0010(15) C89 0.042(2) 0.0213(15) 0.051(2) -0.0157(16) -0.0068(19) 0.0010(15) C90 0.050(2) 0.0195(15) 0.047(2) -0.0071(15) -0.015(2) -0.0009(16) C91 0.093(11) 0.075(9) 0.132(14) -0.033(10) 0.003(11) -0.009(8) C92 0.085(9) 0.074(8) 0.083(8) 0.026(7) 0.005(8) 0.002(7) C93 0.167(18) 0.073(9) 0.080(9) 0.005(7) -0.045(12) 0.014(11) C94 0.16(2) 0.109(15) 0.097(14) -0.024(12) -0.035(16) -0.047(16) C95 0.103(13) 0.079(10) 0.21(2) 0.035(13) -0.055(16) -0.034(10) C96 0.112(15) 0.055(9) 0.39(5) -0.054(17) 0.07(2) -0.031(9) C97 0.19(3) 0.134(17) 0.077(11) -0.022(12) -0.068(16) 0.030(18) C98 0.099(16) 0.17(2) 0.16(3) 0.05(2) 0.006(18) 0.042(16) C99 0.146(19) 0.30(3) 0.058(10) 0.062(15) 0.039(12) 0.16(2) C100 0.70(7) 0.94(8) 0.15(3) 0.30(5) -0.21(4) -0.680 C101 0.34(5) 0.30(4) 0.064(12) 0.001(16) 0.008(17) -0.26(4) C102 0.59(9) 0.30(5) 0.14(2) 0.08(3) -0.12(4) -0.38(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag F71A C71 1.325(5) . ? F71B C71 1.344(5) . ? F72A C72 1.372(6) . ? F72B C72 1.360(5) . ? F73A C73 1.405(6) . ? F73B C73 1.347(4) . ? F74A C74 1.340(5) . ? F74B C74 1.331(5) . ? F75A C75 1.361(5) . ? F75B C75 1.344(4) . ? F76A C76 1.337(4) . ? F76B C76 1.344(6) . ? F77A C77 1.341(5) . ? F77B C77 1.347(6) . ? F78A C78 1.361(5) . ? F78B C78 1.359(4) . ? F79A C79 1.319(5) . ? F79B C79 1.341(6) . ? F80A C80 1.338(4) . ? F80B F81B 0.980(7) . ? F80B C80 1.650(10) . ? F80B C81A 1.683(13) . ? F80C F81C 0.748(8) . ? F80C C81 1.484(14) . ? F80C C80 1.627(11) . ? F81B C81A 1.355(13) . ? F81C C81 1.351(15) . ? F81D C81A 1.376(9) . ? F81D C81 1.461(9) . ? F82A C82 1.329(5) . ? F82B C82 1.315(5) . ? F83A C83 1.315(5) . ? F83B F83C 1.046(8) . ? F83B C83 1.329(4) . ? F83B C84A 1.532(19) . ? F83B F84B 1.569(8) . ? F83C C83 1.595(10) . ? F84A F84D 0.729(12) . ? F84A C84 1.351(7) . ? F84A C84A 1.389(13) . ? F84A C85A 1.82(2) . ? F84B F85B 1.283(9) . ? F84B C84A 1.369(16) . ? F84C C84 1.355(7) . ? F84C C85A 1.49(2) . ? F84D C84A 1.365(17) . ? F84D C84 1.750(14) . ? F85A C85 1.346(5) . ? F85A C85A 1.547(17) . ? F85B C85 1.351(6) . ? F85B F86C 1.614(13) . ? F86A F86C 0.979(11) . ? F86A C86 1.416(6) . ? F86B C86 1.334(4) . ? F86C C86 1.288(8) . ? F86C C85 1.528(13) . ? F87A C87 1.364(4) . ? F87B C87 1.351(4) . ? F88A C88 1.353(4) . ? F88B C88 1.339(4) . ? F89A C89 1.349(4) . ? F89B C89 1.354(5) . ? F90A C90 1.354(5) . ? F90B C90 1.353(5) . ? C1 C2 1.526(5) . ? C1 C6 1.545(5) . ? C1 C9 1.546(5) . ? C1 C71 1.565(4) . ? C2 C3 1.380(5) . ? C2 C12 1.426(5) . ? C3 C15 1.402(5) . ? C3 C4 1.544(5) . ? C4 C5 1.522(5) . ? C4 C17 1.535(6) . ? C4 C74 1.555(4) . ? C5 C6 1.364(5) . ? C5 C20 1.432(5) . ? C6 C7 1.403(5) . ? C7 C22 1.387(5) . ? C7 C8 1.442(5) . ? C8 C25 1.387(5) . ? C8 C9 1.431(5) . ? C9 C10 1.374(5) . ? C10 C27 1.438(4) . ? C10 C11 1.521(5) . ? C11 C12 1.535(5) . ? C11 C75 1.563(5) . ? C11 C29 1.654(4) . ? C12 C13 1.381(5) . ? C13 C14 1.410(6) . ? C13 C31 1.489(4) . ? C14 C15 1.397(5) . ? C14 C33 1.444(5) . ? C15 C16 1.438(6) . ? C16 C35 1.393(6) . ? C16 C17 1.424(6) . ? C17 C18 1.369(5) . ? C18 C37 1.437(6) . ? C18 C19 1.537(6) . ? C19 C20 1.517(5) . ? C19 C79 1.542(5) . ? C19 C39 1.548(5) . ? C20 C21 1.374(5) . ? C21 C22 1.410(5) . ? C21 C41 1.540(4) . ? C22 C23 1.448(5) . ? C23 C24 1.388(5) . ? C23 C42 1.437(5) . ? C24 C45 1.434(4) . ? C24 C25 1.459(4) . ? C25 C26 1.430(4) . ? C26 C27 1.391(5) . ? C26 C46 1.439(4) . ? C27 C28 1.429(5) . ? C28 C48 1.379(4) . ? C28 C29 1.524(5) . ? C29 C30 1.521(6) . ? C29 C78 1.556(5) . ? C30 C31 1.385(5) . ? C30 C50 1.438(4) . ? C31 C32 1.399(6) . ? C32 C52 1.400(5) . ? C32 C33 1.450(6) . ? C33 C34 1.381(7) . ? C34 C35 1.456(6) . ? C34 C54 1.461(5) . ? C35 C36 1.432(6) . ? C36 C37 1.384(6) . ? C36 C55 1.458(5) . ? C37 C38 1.452(5) . ? C38 C39 1.388(6) . ? C38 C57 1.391(5) . ? C39 C40 1.377(5) . ? C40 C59 1.433(4) . ? C40 C41 1.521(5) . ? C41 C42 1.543(5) . ? C41 C82 1.543(5) . ? C42 C43 1.372(4) . ? C43 C44 1.441(4) . ? C43 C60 1.541(5) . ? C44 C45 1.389(5) . ? C44 C62 1.441(4) . ? C45 C46 1.455(4) . ? C46 C47 1.382(5) . ? C47 C48 1.435(4) . ? C47 C63 1.436(5) . ? C48 C49 1.526(5) . ? C49 C50 1.527(5) . ? C49 C64 1.544(5) . ? C49 C83 1.559(4) . ? C50 C51 1.385(6) . ? C51 C52 1.415(5) . ? C51 C66 1.544(5) . ? C52 C53 1.430(7) . ? C53 C54 1.405(6) . ? C53 C67 1.439(5) . ? C54 C55 1.415(7) . ? C55 C56 1.397(5) . ? C56 C68 1.437(6) . ? C56 C57 1.438(6) . ? C57 C58 1.410(5) . ? C58 C59 1.372(5) . ? C58 C69 1.547(5) . ? C59 C60 1.528(5) . ? C60 C61 1.540(4) . ? C60 C87 1.544(4) . ? C61 C70 1.382(5) . ? C61 C62 1.407(5) . ? C62 C63 1.387(4) . ? C63 C64 1.405(5) . ? C64 C65 1.377(5) . ? C65 C70 1.422(5) . ? C65 C66 1.517(5) . ? C66 C67 1.528(6) . ? C66 C86 1.548(4) . ? C67 C68 1.366(6) . ? C68 C69 1.541(5) . ? C69 C70 1.519(5) . ? C69 C90 1.542(4) . ? C71 C72 1.576(6) . ? C72 C73 1.504(7) . ? C73 C74 1.559(6) . ? C75 C76 1.515(6) . ? C76 C77 1.562(6) . ? C77 C78 1.524(8) . ? C79 C80 1.522(8) . ? C80 C81 1.338(13) . ? C80 C81A 1.502(11) . ? C81 C81A 0.949(13) . ? C81 C82 1.652(10) . ? C81A C82 1.547(9) . ? C83 C84A 1.346(14) . ? C83 C84 1.647(10) . ? C84 C85A 0.876(18) . ? C84 C84A 0.937(16) . ? C84 C85 1.559(10) . ? C84A C85A 1.52(3) . ? C84A C85 1.81(2) . ? C85 C85A 0.854(19) . ? C85 C86 1.469(8) . ? C85A C86 1.86(2) . ? C87 C88 1.561(5) . ? C88 C89 1.563(6) . ? C89 C90 1.566(6) . ? C91 C100 1.24(5) . ? C91 C95 1.26(3) . ? C91 C96 1.35(3) . ? C91 C98 1.55(3) . ? C91 C102 1.57(5) . ? C91 C92 1.64(2) . ? C92 C101 1.36(3) . ? C92 C96 1.43(3) . ? C92 C99 1.53(2) . ? C92 C102 1.99(3) . ? C93 C101 1.53(4) . ? C93 C102 1.90(7) . ? C94 C98 1.08(3) . ? C94 C97 1.15(3) . ? C94 C100 1.58(9) . ? C95 C100 1.22(5) . ? C95 C96 1.34(3) . ? C95 C102 1.82(5) . ? C95 C98 1.97(4) . ? C96 C102 1.20(4) . ? C96 C101 1.59(4) . ? C96 C100 1.91(10) . ? C97 C100 1.02(4) . ? C97 C98 1.46(4) . ? C98 C100 1.08(10) . ? C99 C101 1.04(4) . ? C101 C102 1.53(6) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag F81B F80B C80 107.1(7) . . ? F81B F80B C81A 53.6(6) . . ? C80 F80B C81A 53.6(5) . . ? F81C F80C C81 65.1(11) . . ? F81C F80C C80 115.5(12) . . ? C81 F80C C80 50.7(6) . . ? F80B F81B C81A 90.8(7) . . ? F80C F81C C81 84.8(13) . . ? C81A F81D C81 38.9(5) . . ? F83C F83B C83 83.5(5) . . ? F83C F83B C84A 126.5(7) . . ? C83 F83B C84A 55.6(6) . . ? F83C F83B F84B 171.0(5) . . ? C83 F83B F84B 100.5(4) . . ? C84A F83B F84B 52.4(6) . . ? F83B F83C C83 55.8(5) . . ? F84D F84A C84 111.1(10) . . ? F84D F84A C84A 72.9(12) . . ? C84 F84A C84A 40.0(7) . . ? F84D F84A C85A 125.8(12) . . ? C84 F84A C85A 27.2(5) . . ? C84A F84A C85A 54.6(10) . . ? F85B F84B C84A 98.2(10) . . ? F85B F84B F83B 150.1(5) . . ? C84A F84B F83B 62.4(8) . . ? C84 F84C C85A 35.5(6) . . ? F84A F84D C84A 76.5(13) . . ? F84A F84D C84 46.1(8) . . ? C84A F84D C84 32.1(7) . . ? C85 F85A C85A 33.4(7) . . ? F84B F85B C85 104.2(5) . . ? F84B F85B F86C 156.6(4) . . ? C85 F85B F86C 61.3(4) . . ? F86C F86A C86 61.9(5) . . ? F86A F86C C86 75.9(7) . . ? F86A F86C C85 131.8(8) . . ? C86 F86C C85 62.2(5) . . ? F86A F86C F85B 176.7(8) . . ? C86 F86C F85B 105.5(7) . . ? C85 F86C F85B 50.9(5) . . ? C2 C1 C6 108.7(3) . . ? C2 C1 C9 110.2(3) . . ? C6 C1 C9 100.1(3) . . ? C2 C1 C71 115.0(3) . . ? C6 C1 C71 107.9(3) . . ? C9 C1 C71 113.7(3) . . ? C3 C2 C12 119.2(3) . . ? C3 C2 C1 116.1(3) . . ? C12 C2 C1 122.6(3) . . ? C2 C3 C15 121.5(3) . . ? C2 C3 C4 125.0(3) . . ? C15 C3 C4 109.1(3) . . ? C5 C4 C17 110.6(3) . . ? C5 C4 C3 109.4(3) . . ? C17 C4 C3 100.5(3) . . ? C5 C4 C74 112.3(3) . . ? C17 C4 C74 112.2(3) . . ? C3 C4 C74 111.2(3) . . ? C6 C5 C20 118.8(3) . . ? C6 C5 C4 116.4(3) . . ? C20 C5 C4 123.2(3) . . ? C5 C6 C7 121.8(3) . . ? C5 C6 C1 125.6(3) . . ? C7 C6 C1 109.3(3) . . ? C22 C7 C6 119.6(3) . . ? C22 C7 C8 120.6(3) . . ? C6 C7 C8 110.0(3) . . ? C25 C8 C9 122.8(3) . . ? C25 C8 C7 118.7(3) . . ? C9 C8 C7 108.2(3) . . ? C10 C9 C8 118.7(3) . . ? C10 C9 C1 123.6(3) . . ? C8 C9 C1 109.2(3) . . ? C9 C10 C27 119.3(3) . . ? C9 C10 C11 123.9(3) . . ? C27 C10 C11 111.3(3) . . ? C10 C11 C12 109.0(3) . . ? C10 C11 C75 113.3(3) . . ? C12 C11 C75 105.7(3) . . ? C10 C11 C29 103.4(2) . . ? C12 C11 C29 114.5(3) . . ? C75 C11 C29 111.1(3) . . ? C13 C12 C2 119.2(3) . . ? C13 C12 C11 117.0(3) . . ? C2 C12 C11 122.8(3) . . ? C12 C13 C14 121.4(3) . . ? C12 C13 C31 121.7(3) . . ? C14 C13 C31 107.3(3) . . ? C15 C14 C13 119.1(3) . . ? C15 C14 C33 119.7(4) . . ? C13 C14 C33 109.7(3) . . ? C14 C15 C3 119.5(4) . . ? C14 C15 C16 120.6(3) . . ? C3 C15 C16 110.2(3) . . ? C35 C16 C17 121.9(4) . . ? C35 C16 C15 119.4(4) . . ? C17 C16 C15 108.2(4) . . ? C18 C17 C16 119.8(4) . . ? C18 C17 C4 123.0(4) . . ? C16 C17 C4 109.6(3) . . ? C17 C18 C37 118.4(4) . . ? C17 C18 C19 124.5(4) . . ? C37 C18 C19 109.5(3) . . ? C20 C19 C18 110.7(3) . . ? C20 C19 C79 112.6(3) . . ? C18 C19 C79 113.0(3) . . ? C20 C19 C39 109.3(3) . . ? C18 C19 C39 100.3(3) . . ? C79 C19 C39 110.2(3) . . ? C21 C20 C5 119.6(3) . . ? C21 C20 C19 116.2(3) . . ? C5 C20 C19 122.3(3) . . ? C20 C21 C22 121.0(3) . . ? C20 C21 C41 125.3(3) . . ? C22 C21 C41 109.5(3) . . ? C7 C22 C21 119.2(3) . . ? C7 C22 C23 121.3(3) . . ? C21 C22 C23 110.3(3) . . ? C24 C23 C42 122.9(3) . . ? C24 C23 C22 118.1(3) . . ? C42 C23 C22 107.6(3) . . ? C23 C24 C45 118.2(3) . . ? C23 C24 C25 120.6(3) . . ? C45 C24 C25 107.8(3) . . ? C8 C25 C26 118.1(3) . . ? C8 C25 C24 120.7(3) . . ? C26 C25 C24 108.5(3) . . ? C27 C26 C25 119.4(3) . . ? C27 C26 C46 119.7(3) . . ? C25 C26 C46 107.7(3) . . ? C26 C27 C28 121.1(3) . . ? C26 C27 C10 121.4(3) . . ? C28 C27 C10 109.8(3) . . ? C48 C28 C27 119.6(3) . . ? C48 C28 C29 123.7(3) . . ? C27 C28 C29 111.7(3) . . ? C30 C29 C28 108.9(3) . . ? C30 C29 C78 108.1(3) . . ? C28 C29 C78 111.1(3) . . ? C30 C29 C11 115.1(3) . . ? C28 C29 C11 102.9(3) . . ? C78 C29 C11 110.6(3) . . ? C31 C30 C50 118.4(4) . . ? C31 C30 C29 117.4(3) . . ? C50 C30 C29 122.9(3) . . ? C30 C31 C32 122.1(3) . . ? C30 C31 C13 121.4(3) . . ? C32 C31 C13 106.7(3) . . ? C31 C32 C52 119.7(3) . . ? C31 C32 C33 110.4(3) . . ? C52 C32 C33 118.8(4) . . ? C34 C33 C14 120.2(4) . . ? C34 C33 C32 120.6(3) . . ? C14 C33 C32 105.9(4) . . ? C33 C34 C35 119.8(4) . . ? C33 C34 C54 120.5(4) . . ? C35 C34 C54 107.2(4) . . ? C16 C35 C36 118.6(4) . . ? C16 C35 C34 120.2(4) . . ? C36 C35 C34 108.0(3) . . ? C37 C36 C35 118.7(4) . . ? C37 C36 C55 121.1(3) . . ? C35 C36 C55 108.0(4) . . ? C36 C37 C18 122.4(4) . . ? C36 C37 C38 118.6(3) . . ? C18 C37 C38 107.5(4) . . ? C39 C38 C57 120.1(3) . . ? C39 C38 C37 110.3(3) . . ? C57 C38 C37 120.4(4) . . ? C40 C39 C38 121.5(3) . . ? C40 C39 C19 124.5(4) . . ? C38 C39 C19 109.8(3) . . ? C39 C40 C59 118.8(3) . . ? C39 C40 C41 116.5(3) . . ? C59 C40 C41 123.0(3) . . ? C40 C41 C21 109.0(3) . . ? C40 C41 C42 110.9(2) . . ? C21 C41 C42 100.6(3) . . ? C40 C41 C82 112.4(3) . . ? C21 C41 C82 111.0(3) . . ? C42 C41 C82 112.3(3) . . ? C43 C42 C23 118.9(3) . . ? C43 C42 C41 123.6(3) . . ? C23 C42 C41 109.7(3) . . ? C42 C43 C44 118.5(3) . . ? C42 C43 C60 123.8(3) . . ? C44 C43 C60 109.5(3) . . ? C45 C44 C62 118.4(3) . . ? C45 C44 C43 122.8(3) . . ? C62 C44 C43 107.4(3) . . ? C44 C45 C24 118.5(3) . . ? C44 C45 C46 120.9(3) . . ? C24 C45 C46 107.5(3) . . ? C47 C46 C26 118.0(3) . . ? C47 C46 C45 120.4(3) . . ? C26 C46 C45 108.6(3) . . ? C46 C47 C48 122.5(3) . . ? C46 C47 C63 118.6(3) . . ? C48 C47 C63 108.3(3) . . ? C28 C48 C47 118.8(3) . . ? C28 C48 C49 124.2(3) . . ? C47 C48 C49 109.0(3) . . ? C48 C49 C50 110.0(3) . . ? C48 C49 C64 100.7(3) . . ? C50 C49 C64 109.0(3) . . ? C48 C49 C83 114.2(3) . . ? C50 C49 C83 114.4(3) . . ? C64 C49 C83 107.5(3) . . ? C51 C50 C30 119.2(3) . . ? C51 C50 C49 116.0(3) . . ? C30 C50 C49 122.6(4) . . ? C50 C51 C52 121.7(3) . . ? C50 C51 C66 125.4(3) . . ? C52 C51 C66 108.6(4) . . ? C32 C52 C51 118.6(4) . . ? C32 C52 C53 121.3(4) . . ? C51 C52 C53 110.4(3) . . ? C54 C53 C52 120.0(3) . . ? C54 C53 C67 121.4(4) . . ? C52 C53 C67 108.2(4) . . ? C53 C54 C55 119.2(3) . . ? C53 C54 C34 118.9(4) . . ? C55 C54 C34 108.4(4) . . ? C56 C55 C54 118.7(4) . . ? C56 C55 C36 120.1(4) . . ? C54 C55 C36 108.5(3) . . ? C55 C56 C68 122.0(4) . . ? C55 C56 C57 118.7(3) . . ? C68 C56 C57 108.3(3) . . ? C38 C57 C58 119.0(4) . . ? C38 C57 C56 121.2(3) . . ? C58 C57 C56 110.1(3) . . ? C59 C58 C57 121.1(3) . . ? C59 C58 C69 125.2(3) . . ? C57 C58 C69 109.2(3) . . ? C58 C59 C40 119.4(3) . . ? C58 C59 C60 116.3(3) . . ? C40 C59 C60 122.5(3) . . ? C59 C60 C61 108.9(3) . . ? C59 C60 C43 110.9(2) . . ? C61 C60 C43 100.7(2) . . ? C59 C60 C87 111.7(3) . . ? C61 C60 C87 111.2(2) . . ? C43 C60 C87 112.9(3) . . ? C70 C61 C62 121.4(3) . . ? C70 C61 C60 125.1(3) . . ? C62 C61 C60 109.1(3) . . ? C63 C62 C61 119.4(3) . . ? C63 C62 C44 120.5(3) . . ? C61 C62 C44 110.8(3) . . ? C62 C63 C64 119.2(3) . . ? C62 C63 C47 121.3(3) . . ? C64 C63 C47 109.8(3) . . ? C65 C64 C63 121.8(3) . . ? C65 C64 C49 125.8(3) . . ? C63 C64 C49 108.9(3) . . ? C64 C65 C70 119.0(3) . . ? C64 C65 C66 116.2(3) . . ? C70 C65 C66 123.2(3) . . ? C65 C66 C67 110.5(3) . . ? C65 C66 C51 109.4(3) . . ? C67 C66 C51 101.2(3) . . ? C65 C66 C86 111.4(3) . . ? C67 C66 C86 112.6(3) . . ? C51 C66 C86 111.3(3) . . ? C68 C67 C53 119.2(4) . . ? C68 C67 C66 123.8(3) . . ? C53 C67 C66 109.3(4) . . ? C67 C68 C56 119.3(3) . . ? C67 C68 C69 123.7(4) . . ? C56 C68 C69 109.2(3) . . ? C70 C69 C68 110.5(3) . . ? C70 C69 C90 112.5(3) . . ? C68 C69 C90 113.1(3) . . ? C70 C69 C58 109.0(3) . . ? C68 C69 C58 100.6(3) . . ? C90 C69 C58 110.6(3) . . ? C61 C70 C65 119.2(3) . . ? C61 C70 C69 116.4(3) . . ? C65 C70 C69 122.7(3) . . ? F71A C71 F71B 107.4(3) . . ? F71A C71 C1 111.4(3) . . ? F71B C71 C1 107.5(3) . . ? F71A C71 C72 103.3(3) . . ? F71B C71 C72 108.8(3) . . ? C1 C71 C72 118.0(3) . . ? F72B C72 F72A 109.3(4) . . ? F72B C72 C73 106.4(3) . . ? F72A C72 C73 106.0(4) . . ? F72B C72 C71 102.8(4) . . ? F72A C72 C71 109.4(3) . . ? C73 C72 C71 122.5(4) . . ? F73B C73 F73A 107.2(4) . . ? F73B C73 C72 107.2(4) . . ? F73A C73 C72 105.6(4) . . ? F73B C73 C74 105.3(4) . . ? F73A C73 C74 108.4(4) . . ? C72 C73 C74 122.5(4) . . ? F74B C74 F74A 107.4(3) . . ? F74B C74 C4 109.0(3) . . ? F74A C74 C4 109.1(3) . . ? F74B C74 C73 104.5(3) . . ? F74A C74 C73 108.0(3) . . ? C4 C74 C73 118.2(3) . . ? F75B C75 F75A 106.3(3) . . ? F75B C75 C76 107.5(4) . . ? F75A C75 C76 108.0(3) . . ? F75B C75 C11 108.8(3) . . ? F75A C75 C11 109.6(3) . . ? C76 C75 C11 116.3(3) . . ? F76A C76 F76B 108.4(4) . . ? F76A C76 C75 109.2(3) . . ? F76B C76 C75 107.9(3) . . ? F76A C76 C77 109.8(3) . . ? F76B C76 C77 108.4(4) . . ? C75 C76 C77 113.0(4) . . ? F77A C77 F77B 108.7(4) . . ? F77A C77 C78 109.0(5) . . ? F77B C77 C78 106.9(3) . . ? F77A C77 C76 109.7(3) . . ? F77B C77 C76 108.8(5) . . ? C78 C77 C76 113.6(4) . . ? F78B C78 F78A 105.7(4) . . ? F78B C78 C77 106.5(4) . . ? F78A C78 C77 109.2(3) . . ? F78B C78 C29 108.0(3) . . ? F78A C78 C29 110.8(4) . . ? C77 C78 C29 116.0(4) . . ? F79A C79 F79B 107.6(4) . . ? F79A C79 C80 105.6(4) . . ? F79B C79 C80 104.2(5) . . ? F79A C79 C19 110.8(3) . . ? F79B C79 C19 108.1(4) . . ? C80 C79 C19 119.9(3) . . ? F80A C80 C81 113.6(6) . . ? F80A C80 C81A 112.4(5) . . ? C81 C80 C81A 38.5(6) . . ? F80A C80 C79 107.5(4) . . ? C81 C80 C79 135.0(5) . . ? C81A C80 C79 134.0(5) . . ? F80A C80 F80C 98.9(5) . . ? C81 C80 F80C 59.1(7) . . ? C81A C80 F80C 97.6(7) . . ? C79 C80 F80C 97.9(5) . . ? F80A C80 F80B 95.0(5) . . ? C81 C80 F80B 102.7(7) . . ? C81A C80 F80B 64.4(6) . . ? C79 C80 F80B 90.9(5) . . ? F80C C80 F80B 160.6(5) . . ? C81A C81 C80 80.2(11) . . ? C81A C81 F81C 174.3(10) . . ? C80 C81 F81C 100.2(9) . . ? C81A C81 F81D 65.7(8) . . ? C80 C81 F81D 107.3(7) . . ? F81C C81 F81D 119.3(8) . . ? C81A C81 F80C 150.2(14) . . ? C80 C81 F80C 70.2(7) . . ? F81C C81 F80C 30.1(4) . . ? F81D C81 F80C 125.7(7) . . ? C81A C81 C82 66.8(8) . . ? C80 C81 C82 127.2(8) . . ? F81C C81 C82 109.0(7) . . ? F81D C81 C82 95.5(6) . . ? F80C C81 C82 130.4(7) . . ? C81 C81A F81B 158.0(13) . . ? C81 C81A F81D 75.4(9) . . ? F81B C81A F81D 118.8(7) . . ? C81 C81A C80 61.3(9) . . ? F81B C81A C80 97.6(8) . . ? F81D C81A C80 103.1(6) . . ? C81 C81A C82 78.9(9) . . ? F81B C81A C82 110.9(6) . . ? F81D C81A C82 104.1(7) . . ? C80 C81A C82 123.2(7) . . ? C81 C81A F80B 123.3(11) . . ? F81B C81A F80B 35.6(4) . . ? F81D C81A F80B 122.2(6) . . ? C80 C81A F80B 62.1(6) . . ? C82 C81A F80B 131.6(6) . . ? F82B C82 F82A 106.2(4) . . ? F82B C82 C41 109.6(3) . . ? F82A C82 C41 110.0(3) . . ? F82B C82 C81A 91.6(5) . . ? F82A C82 C81A 116.9(5) . . ? C41 C82 C81A 119.9(5) . . ? F82B C82 C81 121.9(5) . . ? F82A C82 C81 90.9(5) . . ? C41 C82 C81 115.6(4) . . ? C81A C82 C81 34.3(5) . . ? F83A C83 F83B 115.0(4) . . ? F83A C83 C84A 115.1(6) . . ? F83B C83 C84A 69.9(8) . . ? F83A C83 C49 112.2(3) . . ? F83B C83 C49 108.1(3) . . ? C84A C83 C49 127.8(7) . . ? F83A C83 F83C 80.4(4) . . ? F83B C83 F83C 40.7(3) . . ? C84A C83 F83C 103.4(9) . . ? C49 C83 F83C 104.9(4) . . ? F83A C83 C84 100.6(3) . . ? F83B C83 C84 104.5(3) . . ? C84A C83 C84 34.7(7) . . ? C49 C83 C84 116.2(4) . . ? F83C C83 C84 134.3(4) . . ? C85A C84 C84A 114.3(19) . . ? C85A C84 F84A 108.0(10) . . ? C84A C84 F84A 72.2(9) . . ? C85A C84 F84C 80.5(15) . . ? C84A C84 F84C 164.9(14) . . ? F84A C84 F84C 107.3(4) . . ? C85A C84 C85 25.4(13) . . ? C84A C84 C85 89.4(11) . . ? F84A C84 C85 106.5(5) . . ? F84C C84 C85 104.9(7) . . ? C85A C84 C83 141.3(12) . . ? C84A C84 C83 54.8(10) . . ? F84A C84 C83 102.9(6) . . ? F84C C84 C83 111.9(4) . . ? C85 C84 C83 122.4(4) . . ? C85A C84 F84D 120.9(11) . . ? C84A C84 F84D 50.7(9) . . ? F84A C84 F84D 22.9(4) . . ? F84C C84 F84D 125.6(5) . . ? C85 C84 F84D 109.7(6) . . ? C83 C84 F84D 82.7(6) . . ? C84 C84A C83 90.6(12) . . ? C84 C84A F84D 97.2(12) . . ? C83 C84A F84D 111.8(13) . . ? C84 C84A F84B 139.5(18) . . ? C83 C84A F84B 110.7(11) . . ? F84D C84A F84B 105.4(11) . . ? C84 C84A F84A 67.8(9) . . ? C83 C84A F84A 118.7(11) . . ? F84D C84A F84A 30.7(6) . . ? F84B C84A F84A 122.9(10) . . ? C84 C84A C85A 31.6(11) . . ? C83 C84A C85A 113.0(13) . . ? F84D C84A C85A 107.1(13) . . ? F84B C84A C85A 108.4(13) . . ? F84A C84A C85A 77.4(11) . . ? C84 C84A F83B 145.1(13) . . ? C83 C84A F83B 54.5(7) . . ? F84D C84A F83B 96.6(13) . . ? F84B C84A F83B 65.2(8) . . ? F84A C84A F83B 125.9(12) . . ? C85A C84A F83B 156.3(11) . . ? C84 C84A C85 59.4(11) . . ? C83 C84A C85 125.2(10) . . ? F84D C84A C85 116.3(11) . . ? F84B C84A C85 80.3(9) . . ? F84A C84A C85 92.8(10) . . ? C85A C84A C85 28.0(8) . . ? F83B C84A C85 137.8(9) . . ? C85A C85 F85A 86.3(11) . . ? C85A C85 F85B 134.1(14) . . ? F85A C85 F85B 109.3(4) . . ? C85A C85 C86 103.2(12) . . ? F85A C85 C86 110.2(4) . . ? F85B C85 C86 110.5(5) . . ? C85A C85 F86C 153.9(13) . . ? F85A C85 F86C 99.7(5) . . ? F85B C85 F86C 67.9(6) . . ? C86 C85 F86C 50.9(4) . . ? C85A C85 C84 26.1(13) . . ? F85A C85 C84 100.3(5) . . ? F85B C85 C84 108.3(5) . . ? C86 C85 C84 117.7(5) . . ? F86C C85 C84 159.7(5) . . ? C85A C85 C84A 56.9(13) . . ? F85A C85 C84A 109.1(6) . . ? F85B C85 C84A 77.3(6) . . ? C86 C85 C84A 134.1(5) . . ? F86C C85 C84A 140.5(7) . . ? C84 C85 C84A 31.1(5) . . ? C85 C85A C84 129(2) . . ? C85 C85A F84C 161.7(18) . . ? C84 C85A F84C 64.0(15) . . ? C85 C85A C84A 95.1(16) . . ? C84 C85A C84A 34.1(11) . . ? F84C C85A C84A 98.0(15) . . ? C85 C85A F85A 60.3(11) . . ? C84 C85A F85A 132.5(14) . . ? F84C C85A F85A 123.9(11) . . ? C84A C85A F85A 114.8(10) . . ? C85 C85A F84A 116.6(14) . . ? C84 C85A F84A 44.8(9) . . ? F84C C85A F84A 81.6(10) . . ? C84A C85A F84A 48.0(8) . . ? F85A C85A F84A 88.0(6) . . ? C85 C85A C86 50.2(10) . . ? C84 C85A C86 139.9(12) . . ? F84C C85A C86 111.5(9) . . ? C84A C85A C86 126.4(12) . . ? F85A C85A C86 84.8(11) . . ? F84A C85A C86 166.9(12) . . ? F86C C86 F86B 129.3(5) . . ? F86C C86 F86A 42.2(5) . . ? F86B C86 F86A 100.8(4) . . ? F86C C86 C85 66.9(6) . . ? F86B C86 C85 110.6(4) . . ? F86A C86 C85 105.7(4) . . ? F86C C86 C66 113.8(4) . . ? F86B C86 C66 109.5(3) . . ? F86A C86 C66 106.9(3) . . ? C85 C86 C66 121.3(4) . . ? F86C C86 C85A 93.4(8) . . ? F86B C86 C85A 93.2(6) . . ? F86A C86 C85A 130.3(6) . . ? C85 C86 C85A 26.6(5) . . ? C66 C86 C85A 112.7(6) . . ? F87B C87 F87A 106.9(3) . . ? F87B C87 C60 109.2(3) . . ? F87A C87 C60 108.3(3) . . ? F87B C87 C88 105.2(3) . . ? F87A C87 C88 107.6(3) . . ? C60 C87 C88 119.0(3) . . ? F88B C88 F88A 108.0(3) . . ? F88B C88 C87 109.4(3) . . ? F88A C88 C87 105.0(3) . . ? F88B C88 C89 108.5(3) . . ? F88A C88 C89 105.8(3) . . ? C87 C88 C89 119.6(3) . . ? F89A C89 F89B 106.8(3) . . ? F89A C89 C88 106.8(3) . . ? F89B C89 C88 108.7(3) . . ? F89A C89 C90 105.2(3) . . ? F89B C89 C90 108.8(3) . . ? C88 C89 C90 119.8(3) . . ? F90B C90 F90A 107.4(3) . . ? F90B C90 C69 109.5(3) . . ? F90A C90 C69 108.9(3) . . ? F90B C90 C89 105.0(3) . . ? F90A C90 C89 107.3(3) . . ? C69 C90 C89 118.3(3) . . ? C100 C91 C95 59(2) . . ? C100 C91 C96 95(5) . . ? C95 C91 C96 61.9(19) . . ? C100 C91 C98 44(5) . . ? C95 C91 C98 88(2) . . ? C96 C91 C98 139(3) . . ? C100 C91 C102 135(4) . . ? C95 C91 C102 79.2(18) . . ? C96 C91 C102 48(2) . . ? C98 C91 C102 158(3) . . ? C100 C91 C92 105(6) . . ? C95 C91 C92 113.7(17) . . ? C96 C91 C92 56.2(13) . . ? C98 C91 C92 125.2(19) . . ? C102 C91 C92 77(2) . . ? C101 C92 C96 69.7(17) . . ? C101 C92 C99 41.6(18) . . ? C96 C92 C99 109(2) . . ? C101 C92 C91 100(2) . . ? C96 C92 C91 51.5(11) . . ? C99 C92 C91 137.9(18) . . ? C101 C92 C102 50(3) . . ? C96 C92 C102 36.6(17) . . ? C99 C92 C102 91(2) . . ? C91 C92 C102 50(2) . . ? C101 C93 C102 52(2) . . ? C98 C94 C97 82(3) . . ? C98 C94 C100 43(2) . . ? C97 C94 C100 40(3) . . ? C100 C95 C91 60(2) . . ? C100 C95 C96 96(6) . . ? C91 C95 C96 62(2) . . ? C100 C95 C102 116(4) . . ? C91 C95 C102 58.0(19) . . ? C96 C95 C102 41(2) . . ? C100 C95 C98 29(5) . . ? C91 C95 C98 51.9(14) . . ? C96 C95 C98 108.8(19) . . ? C102 C95 C98 108(2) . . ? C102 C96 C95 91(3) . . ? C102 C96 C91 76(4) . . ? C95 C96 C91 55.8(13) . . ? C102 C96 C92 98(3) . . ? C95 C96 C92 122.9(18) . . ? C91 C96 C92 72.3(16) . . ? C102 C96 C101 65(3) . . ? C95 C96 C101 153(4) . . ? C91 C96 C101 103(3) . . ? C92 C96 C101 53.0(15) . . ? C102 C96 C100 111(4) . . ? C95 C96 C100 39(2) . . ? C91 C96 C100 40(2) . . ? C92 C96 C100 86(2) . . ? C101 C96 C100 135(3) . . ? C100 C97 C94 94(7) . . ? C100 C97 C98 48(6) . . ? C94 C97 C98 47.1(16) . . ? C94 C98 C100 94(4) . . ? C94 C98 C97 51(2) . . ? C100 C98 C97 44(3) . . ? C94 C98 C91 141(3) . . ? C100 C98 C91 52(3) . . ? C97 C98 C91 90.8(19) . . ? C94 C98 C95 122(3) . . ? C100 C98 C95 33(3) . . ? C97 C98 C95 76.3(19) . . ? C91 C98 C95 39.6(12) . . ? C101 C99 C92 60.1(19) . . ? C97 C100 C98 88(7) . . ? C97 C100 C95 149(6) . . ? C98 C100 C95 118(7) . . ? C97 C100 C91 144(7) . . ? C98 C100 C91 84(3) . . ? C95 C100 C91 61(3) . . ? C97 C100 C94 46(4) . . ? C98 C100 C94 43(4) . . ? C95 C100 C94 149(10) . . ? C91 C100 C94 123(5) . . ? C97 C100 C96 132(10) . . ? C98 C100 C96 128(4) . . ? C95 C100 C96 44(4) . . ? C91 C100 C96 45(4) . . ? C94 C100 C96 163(4) . . ? C99 C101 C92 78(2) . . ? C99 C101 C93 125(5) . . ? C92 C101 C93 135.3(19) . . ? C99 C101 C102 159(5) . . ? C92 C101 C102 87(3) . . ? C93 C101 C102 77(2) . . ? C99 C101 C96 131(2) . . ? C92 C101 C96 57.4(15) . . ? C93 C101 C96 82.9(15) . . ? C102 C101 C96 45.0(17) . . ? C96 C102 C101 70(3) . . ? C96 C102 C91 56(2) . . ? C101 C102 C91 95.9(17) . . ? C96 C102 C95 47(2) . . ? C101 C102 C95 116.2(18) . . ? C91 C102 C95 42.8(15) . . ? C96 C102 C93 80(4) . . ? C101 C102 C93 52(3) . . ? C91 C102 C93 134(2) . . ? C95 C102 C93 117(2) . . ? C96 C102 C92 45.4(17) . . ? C101 C102 C92 42.9(13) . . ? C91 C102 C92 53.3(10) . . ? C95 C102 C92 79.3(13) . . ? C93 C102 C92 87(2) . . ? _diffrn_measured_fraction_theta_max 0.746 _diffrn_reflns_theta_full 32.60 _diffrn_measured_fraction_theta_full 0.866 _refine_diff_density_max 0.717 _refine_diff_density_min -0.672 _refine_diff_density_rms 0.075 # Attachment '- X70V1231.CIF' data_x70v1231 _database_code_depnum_ccdc_archive 'CCDC 746551' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C82.50 H10.50 F16' _chemical_formula_weight 1305.41 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' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Aba2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' 'x+1/2, -y+1, z+1/2' '-x+1/2, y+1, z+1/2' _cell_length_a 34.703(2) _cell_length_b 28.282(2) _cell_length_c 9.9770(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 9792.1(13) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 34500 _cell_measurement_theta_min 5 _cell_measurement_theta_max 31 _exptl_crystal_description plate _exptl_crystal_colour red _exptl_crystal_size_max 0.06 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.771 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5196 _exptl_absorpt_coefficient_mu 0.145 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.90500 _diffrn_radiation_type synchrotron _diffrn_radiation_source 'BL14.2, PSF, BESSY, Berlin, Germany' _diffrn_radiation_monochromator Cu(113) _diffrn_measurement_device_type MAR225 _diffrn_measurement_method CCD _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 57432 _diffrn_reflns_av_R_equivalents 0.1483 _diffrn_reflns_av_sigmaI/netI 0.0960 _diffrn_reflns_limit_h_min -42 _diffrn_reflns_limit_h_max 42 _diffrn_reflns_limit_k_min -36 _diffrn_reflns_limit_k_max 37 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 1.98 _diffrn_reflns_theta_max 36.81 _reflns_number_total 10078 _reflns_number_gt 5106 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0800P)^2^+40.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens nodef _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.0(18) _refine_ls_number_reflns 10078 _refine_ls_number_parameters 883 _refine_ls_number_restraints 32 _refine_ls_R_factor_all 0.2133 _refine_ls_R_factor_gt 0.1040 _refine_ls_wR_factor_ref 0.2881 _refine_ls_wR_factor_gt 0.2591 _refine_ls_goodness_of_fit_ref 1.103 _refine_ls_restrained_S_all 1.120 _refine_ls_shift/su_max 0.035 _refine_ls_shift/su_mean 0.002 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 F71A F 0.70490(18) 0.1415(3) 0.1648(6) 0.117(2) Uani 1 1 d . . . F71B F 0.6550(3) 0.0957(3) 0.1660(9) 0.159(3) Uani 1 1 d . . . F72A F 0.7402(2) 0.0938(4) 0.3481(15) 0.195(5) Uani 1 1 d . . . F72B F 0.7175(4) 0.0470(4) 0.1978(13) 0.234(7) Uani 1 1 d . . . F73A F 0.6881(3) 0.0046(2) 0.3745(16) 0.213(6) Uani 1 1 d . . . F73B F 0.7110(4) 0.0507(5) 0.5216(17) 0.207(6) Uani 1 1 d . . . F74A F 0.6369(3) 0.0378(3) 0.5590(10) 0.156(3) Uani 1 1 d . . . F74B F 0.6234(3) 0.0497(2) 0.3486(11) 0.153(3) Uani 1 1 d . . . F75A F 0.70483(19) 0.3905(2) 0.1643(6) 0.111(2) Uani 1 1 d . . . F75B F 0.6554(3) 0.4383(3) 0.1649(8) 0.146(3) Uani 1 1 d . . . F76A F 0.7399(2) 0.4381(3) 0.3477(15) 0.188(5) Uani 1 1 d . . . F76B F 0.7188(4) 0.4852(4) 0.1946(12) 0.243(7) Uani 1 1 d . . . F77A F 0.7098(3) 0.4856(4) 0.5170(14) 0.191(4) Uani 1 1 d . . . F77B F 0.6859(4) 0.5376(3) 0.3699(14) 0.212(6) Uani 1 1 d . . . F78A F 0.6373(3) 0.4974(3) 0.5601(11) 0.154(3) Uani 1 1 d . . . F78B F 0.6231(3) 0.4874(3) 0.3470(10) 0.148(3) Uani 1 1 d . . . C1 C 0.65662(19) 0.2276(3) 0.2664(6) 0.060(2) Uani 1 1 d D . . C2 C 0.6364(2) 0.2660(3) 0.2382(6) 0.0540(18) Uani 1 1 d DU . . C3 C 0.6565(2) 0.3109(3) 0.2667(6) 0.057(2) Uani 1 1 d . . . C4 C 0.69230(17) 0.3111(4) 0.3398(8) 0.075(3) Uani 1 1 d . . . C5 C 0.7076(2) 0.2670(3) 0.3883(7) 0.0574(19) Uani 1 1 d . . . C6 C 0.69220(17) 0.2270(3) 0.3384(6) 0.0530(19) Uani 1 1 d . . . C7 C 0.6963(2) 0.1827(3) 0.4077(10) 0.066(2) Uani 1 1 d . . . C8 C 0.6642(3) 0.1491(4) 0.3581(10) 0.091(3) Uani 1 1 d . . . C9 C 0.6375(2) 0.1831(3) 0.2853(7) 0.0588(19) Uani 1 1 d . . . C10 C 0.5979(2) 0.1823(4) 0.3010(7) 0.076(3) Uani 1 1 d . . . C11 C 0.5767(2) 0.2260(4) 0.2903(6) 0.072(3) Uani 1 1 d . . . C12 C 0.5955(2) 0.2683(4) 0.2509(6) 0.066(2) Uani 1 1 d . . . C13 C 0.5770(2) 0.3096(5) 0.2886(7) 0.079(3) Uani 1 1 d . . . C14 C 0.5993(2) 0.3518(4) 0.3002(7) 0.076(3) Uani 1 1 d . . . C15 C 0.6374(2) 0.3554(4) 0.2912(7) 0.070(2) Uani 1 1 d . . . C16 C 0.6651(2) 0.3896(3) 0.3591(8) 0.071(2) Uani 1 1 d . . . C17 C 0.6952(2) 0.3554(3) 0.4094(8) 0.067(2) Uani 1 1 d . . . C18 C 0.7093(2) 0.3539(5) 0.5360(8) 0.089(3) Uani 1 1 d . . . C19 C 0.72378(19) 0.3078(4) 0.5935(9) 0.099(4) Uani 1 1 d D . . C20 C 0.72429(18) 0.2681(3) 0.5216(8) 0.063(2) Uani 1 1 d D . . C21 C 0.72418(15) 0.2251(3) 0.5939(8) 0.055(2) Uani 1 1 d . . . C22 C 0.7110(2) 0.1819(4) 0.5371(8) 0.075(3) Uani 1 1 d . . . C23 C 0.6921(2) 0.1538(5) 0.6454(10) 0.093(4) Uani 1 1 d . . . C24 C 0.6603(3) 0.1282(4) 0.6185(8) 0.086(3) Uani 1 1 d . . . C25 C 0.6443(3) 0.1199(4) 0.4758(12) 0.094(3) Uani 1 1 d . . . C26 C 0.6022(3) 0.1277(3) 0.4944(10) 0.078(3) Uani 1 1 d . . . C27 C 0.5795(3) 0.1550(4) 0.4081(8) 0.077(3) Uani 1 1 d . . . C28 C 0.5474(2) 0.1807(4) 0.4581(10) 0.086(3) Uani 1 1 d . . . C29 C 0.54599(17) 0.2260(3) 0.3836(7) 0.065(2) Uani 1 1 d D . . C30 C 0.53329(18) 0.2665(4) 0.4403(7) 0.067(2) Uani 1 1 d D . . C31 C 0.54653(19) 0.3102(5) 0.3820(8) 0.090(4) Uani 1 1 d . . . C32 C 0.5486(2) 0.3542(5) 0.4615(9) 0.088(3) Uani 1 1 d . . . C33 C 0.5807(3) 0.3828(4) 0.4092(8) 0.084(3) Uani 1 1 d . . . C34 C 0.6021(3) 0.4097(4) 0.4954(10) 0.090(3) Uani 1 1 d . . . C35 C 0.6438(3) 0.4194(3) 0.4769(11) 0.084(3) Uani 1 1 d . . . C36 C 0.6588(3) 0.4080(5) 0.6195(11) 0.102(4) Uani 1 1 d . . . C37 C 0.6924(3) 0.3820(4) 0.6417(10) 0.086(3) Uani 1 1 d . . . C38 C 0.6934(3) 0.3502(7) 0.7643(10) 0.135(6) Uani 1 1 d . . . C39 C 0.7140(2) 0.3096(4) 0.7352(7) 0.072(3) Uani 1 1 d . . . C40 C 0.7052(2) 0.2632(5) 0.8022(8) 0.086(4) Uani 1 1 d D . . C41 C 0.71420(18) 0.2254(4) 0.7322(9) 0.089(4) Uani 1 1 d D . . C42 C 0.6951(2) 0.1796(3) 0.7624(7) 0.070(2) Uani 1 1 d . . . C43 C 0.6655(2) 0.1814(4) 0.8594(8) 0.074(2) Uani 1 1 d U . . C44 C 0.6303(3) 0.1548(5) 0.8338(9) 0.104(4) Uani 1 1 d . . . C45 C 0.6283(3) 0.1293(4) 0.7119(12) 0.101(4) Uani 1 1 d . . . C46 C 0.5927(3) 0.1273(3) 0.6408(10) 0.082(3) Uani 1 1 d . . . C47 C 0.5611(2) 0.1547(4) 0.6872(9) 0.092(4) Uani 1 1 d . . . C48 C 0.5372(2) 0.1811(5) 0.5924(9) 0.089(4) Uani 1 1 d . . . C49 C 0.52717(16) 0.2242(3) 0.6565(8) 0.060(2) Uani 1 1 d . . . C50 C 0.52321(17) 0.2685(4) 0.5835(8) 0.078(3) Uani 1 1 d D . . C51 C 0.5271(2) 0.3074(5) 0.6575(9) 0.097(4) Uani 1 1 d D . . C52 C 0.5384(2) 0.3532(4) 0.5913(9) 0.081(3) Uani 1 1 d . . . C53 C 0.5612(3) 0.3818(4) 0.6809(10) 0.089(3) Uani 1 1 d . . . C54 C 0.5927(3) 0.4074(6) 0.6376(11) 0.127(5) Uani 1 1 d . . . C55 C 0.6281(3) 0.4044(5) 0.7098(13) 0.107(4) Uani 1 1 d . . . C56 C 0.6306(2) 0.3795(5) 0.8307(9) 0.090(3) Uani 1 1 d . . . C57 C 0.6642(2) 0.3540(6) 0.8550(9) 0.121(5) Uani 1 1 d . . . C58 C 0.6534(3) 0.3052(4) 0.9200(7) 0.079(3) Uani 1 1 d U . . C59 C 0.6741(2) 0.2648(4) 0.8969(7) 0.084(3) Uani 1 1 d . . . C60 C 0.6536(2) 0.2229(4) 0.9218(7) 0.078(3) Uani 1 1 d . . . C61 C 0.6134(2) 0.2234(4) 0.9343(6) 0.069(3) Uani 1 1 d . . . C62 C 0.5982(2) 0.1809(6) 0.8787(9) 0.117(5) Uani 1 1 d . . . C63 C 0.5628(3) 0.1823(4) 0.8072(8) 0.074(3) Uani 1 1 d . . . C64 C 0.54264(18) 0.2271(4) 0.7883(7) 0.088(4) Uani 1 1 d D . . C65 C 0.55568(19) 0.2655(4) 0.8497(7) 0.082(3) Uani 1 1 d D . . C66 C 0.5431(2) 0.3106(4) 0.7881(7) 0.068(2) Uani 1 1 d . . . C67 C 0.5644(2) 0.3538(5) 0.8048(9) 0.099(4) Uani 1 1 d . . . C68 C 0.5984(3) 0.3527(5) 0.8749(9) 0.099(4) Uani 1 1 d . . . C69 C 0.6140(3) 0.3058(4) 0.9320(6) 0.090(3) Uani 1 1 d DU . . C70 C 0.5916(2) 0.2678(5) 0.9267(6) 0.093(4) Uani 1 1 d D . . C71 C 0.6839(4) 0.1165(4) 0.251(2) 0.131(6) Uani 1 1 d . . . C72 C 0.7104(6) 0.0768(9) 0.305(2) 0.175(8) Uani 1 1 d . . . C73 C 0.6867(7) 0.0494(8) 0.413(4) 0.250(18) Uani 1 1 d . . . C74 C 0.6482(5) 0.0644(10) 0.457(2) 0.190(10) Uani 1 1 d . . . C75 C 0.6492(5) 0.4740(4) 0.448(2) 0.119(4) Uani 1 1 d . . . C76 C 0.7094(6) 0.4574(5) 0.296(2) 0.157(8) Uani 1 1 d . . . C77 C 0.6884(5) 0.4898(4) 0.391(2) 0.134(5) Uani 1 1 d . . . C78 C 0.6830(5) 0.4215(6) 0.2505(18) 0.165(8) Uani 1 1 d . . . C79 C 0.4881(10) 0.4824(12) 0.495(4) 0.146(11) Uiso 0.50 1 d P . . C80 C 0.4863(8) 0.4819(10) 0.599(3) 0.118(8) Uiso 0.50 1 d P . . C81 C 0.436(2) 0.443(3) 0.450(9) 0.33(3) Uiso 0.50 1 d P . . C82 C 0.4643(6) 0.4500(8) 0.546(2) 0.087(5) Uiso 0.50 1 d P . . C83 C 0.4434(7) 0.4149(8) 0.596(3) 0.207(8) Uiso 1 1 d . . . C84 C 0.5285(6) 0.4132(8) 0.105(2) 0.097(6) Uiso 0.50 1 d P . . C85 C 0.5534(10) 0.4474(13) 0.077(4) 0.162(12) Uiso 0.50 1 d P . . C86 C 0.5104(12) 0.4377(15) 0.010(4) 0.090(11) Uiso 0.25 1 d P . . C87 C 0.4866(17) 0.485(2) 0.039(6) 0.14(2) Uiso 0.25 1 d P . . 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 F71A 0.109(5) 0.165(6) 0.077(4) -0.016(4) 0.043(4) -0.020(4) F71B 0.168(8) 0.183(8) 0.127(6) -0.018(6) 0.063(6) -0.036(7) F72A 0.097(6) 0.211(9) 0.275(14) 0.015(10) 0.045(8) 0.031(6) F72B 0.350(17) 0.151(8) 0.201(11) -0.054(8) 0.147(12) -0.030(9) F73A 0.221(10) 0.075(5) 0.343(17) 0.055(8) 0.105(11) 0.027(5) F73B 0.152(10) 0.212(13) 0.256(16) 0.031(12) 0.040(9) 0.028(9) F74A 0.176(8) 0.116(5) 0.177(8) 0.088(6) 0.019(6) 0.004(5) F74B 0.194(9) 0.088(4) 0.179(9) -0.001(6) 0.039(7) -0.015(5) F75A 0.121(5) 0.140(5) 0.074(4) 0.058(4) 0.043(4) 0.007(4) F75B 0.188(7) 0.145(6) 0.106(5) 0.080(5) 0.039(5) 0.028(6) F76A 0.104(6) 0.146(7) 0.315(15) -0.022(9) 0.060(8) -0.036(5) F76B 0.374(17) 0.147(8) 0.208(11) 0.065(8) 0.138(12) -0.073(9) F77A 0.160(9) 0.201(11) 0.210(12) 0.034(9) 0.040(8) -0.036(7) F77B 0.261(12) 0.099(5) 0.277(15) 0.015(8) 0.082(11) -0.037(6) F78A 0.181(8) 0.105(5) 0.175(9) 0.021(6) 0.044(7) -0.009(5) F78B 0.172(7) 0.112(5) 0.161(8) 0.049(6) 0.039(6) 0.022(5) C1 0.056(4) 0.103(6) 0.020(3) -0.004(4) 0.021(3) -0.022(4) C2 0.061(3) 0.094(5) 0.007(2) 0.016(3) 0.001(2) 0.013(4) C3 0.076(5) 0.083(6) 0.011(3) 0.015(3) 0.005(3) -0.006(4) C4 0.025(3) 0.149(9) 0.052(5) 0.045(6) 0.015(3) -0.004(4) C5 0.052(4) 0.088(6) 0.033(4) 0.017(4) 0.017(3) -0.005(4) C6 0.037(3) 0.097(6) 0.025(3) 0.016(4) 0.019(2) 0.005(4) C7 0.045(4) 0.068(5) 0.083(6) 0.013(5) 0.020(4) 0.011(4) C8 0.076(6) 0.126(8) 0.072(6) 0.026(6) 0.032(5) 0.023(6) C9 0.081(5) 0.062(5) 0.034(4) 0.010(3) -0.003(3) 0.005(4) C10 0.057(5) 0.144(9) 0.025(4) -0.003(5) 0.006(3) -0.012(5) C11 0.045(4) 0.162(9) 0.008(3) 0.004(4) -0.007(2) -0.002(5) C12 0.059(4) 0.133(8) 0.007(3) 0.028(4) -0.005(3) -0.009(5) C13 0.053(4) 0.166(10) 0.017(3) 0.027(5) -0.007(3) 0.020(6) C14 0.065(5) 0.149(9) 0.015(3) 0.034(4) -0.005(3) 0.017(5) C15 0.076(5) 0.113(7) 0.021(3) 0.037(4) 0.008(3) 0.010(5) C16 0.078(5) 0.078(5) 0.057(5) 0.047(5) 0.000(4) -0.009(4) C17 0.064(5) 0.101(7) 0.037(4) 0.000(4) 0.016(3) -0.012(4) C18 0.039(4) 0.188(11) 0.039(4) 0.023(6) 0.003(3) -0.020(5) C19 0.025(3) 0.237(14) 0.035(4) 0.001(7) 0.005(3) -0.020(5) C20 0.029(3) 0.121(7) 0.040(4) 0.025(5) 0.005(3) 0.004(4) C21 0.012(2) 0.097(6) 0.057(4) 0.017(5) -0.009(3) -0.006(3) C22 0.053(4) 0.137(9) 0.037(4) 0.051(5) 0.010(3) 0.027(5) C23 0.048(5) 0.165(10) 0.067(6) 0.073(7) 0.002(4) 0.016(6) C24 0.108(8) 0.112(8) 0.039(5) 0.046(5) 0.006(4) 0.024(6) C25 0.105(8) 0.079(7) 0.100(8) 0.048(6) 0.024(6) 0.005(6) C26 0.090(7) 0.062(5) 0.080(7) 0.021(5) 0.008(5) -0.012(5) C27 0.072(5) 0.108(7) 0.050(5) 0.020(5) -0.006(4) -0.026(5) C28 0.047(5) 0.141(9) 0.069(6) 0.020(6) 0.012(4) -0.022(5) C29 0.023(3) 0.136(8) 0.034(4) 0.014(5) -0.017(3) -0.014(4) C30 0.030(3) 0.133(8) 0.038(4) -0.006(5) -0.011(3) 0.008(4) C31 0.026(3) 0.205(12) 0.039(5) 0.043(7) -0.009(3) 0.011(5) C32 0.044(4) 0.177(11) 0.044(5) 0.006(6) -0.001(3) 0.025(5) C33 0.070(5) 0.147(9) 0.033(4) 0.022(5) 0.004(4) 0.028(6) C34 0.088(7) 0.113(8) 0.068(7) 0.019(6) 0.008(5) 0.028(6) C35 0.097(7) 0.067(6) 0.088(7) 0.008(5) 0.009(5) -0.011(5) C36 0.086(7) 0.147(11) 0.072(7) 0.007(7) 0.011(5) -0.018(7) C37 0.067(6) 0.127(9) 0.065(6) -0.001(6) 0.016(4) -0.023(6) C38 0.032(4) 0.32(2) 0.055(6) 0.007(9) -0.001(4) -0.017(8) C39 0.027(3) 0.149(8) 0.039(4) 0.023(5) -0.011(3) -0.019(4) C40 0.038(4) 0.196(12) 0.024(4) 0.035(6) -0.010(3) -0.014(6) C41 0.020(3) 0.203(12) 0.044(5) 0.056(7) -0.014(3) -0.002(5) C42 0.083(5) 0.109(7) 0.018(4) 0.031(4) 0.003(3) 0.026(5) C43 0.075(5) 0.118(6) 0.028(4) 0.052(4) 0.000(3) 0.004(5) C44 0.069(6) 0.208(12) 0.035(5) 0.070(6) 0.004(4) 0.006(7) C45 0.074(6) 0.121(9) 0.108(9) 0.080(8) 0.031(6) 0.011(6) C46 0.082(6) 0.073(6) 0.090(7) 0.040(5) 0.011(5) -0.016(5) C47 0.056(5) 0.159(10) 0.059(6) 0.049(6) 0.013(4) -0.021(6) C48 0.049(4) 0.176(11) 0.043(4) 0.032(6) -0.001(4) -0.027(6) C49 0.012(2) 0.124(7) 0.045(4) 0.011(5) 0.010(2) -0.009(3) C50 0.025(3) 0.174(10) 0.035(4) 0.026(6) 0.003(3) 0.001(5) C51 0.023(3) 0.228(14) 0.040(5) 0.008(7) -0.003(3) 0.014(5) C52 0.044(4) 0.145(9) 0.054(5) 0.016(6) -0.001(4) 0.021(5) C53 0.063(6) 0.141(10) 0.063(6) -0.011(6) 0.008(4) 0.008(6) C54 0.072(7) 0.235(16) 0.075(7) -0.013(9) 0.017(5) -0.012(8) C55 0.078(7) 0.143(11) 0.100(9) -0.007(8) 0.030(6) -0.003(7) C56 0.060(5) 0.161(10) 0.051(5) -0.025(6) 0.007(4) -0.020(6) C57 0.046(5) 0.272(17) 0.045(5) -0.034(8) -0.002(4) -0.031(7) C58 0.074(5) 0.154(7) 0.009(3) 0.004(4) -0.008(3) -0.003(5) C59 0.052(4) 0.169(10) 0.030(4) 0.044(5) -0.013(3) -0.017(6) C60 0.061(5) 0.155(10) 0.019(3) 0.033(5) -0.008(3) -0.006(6) C61 0.053(4) 0.142(9) 0.013(3) 0.031(4) -0.003(3) -0.009(5) C62 0.047(5) 0.255(15) 0.048(5) 0.104(8) -0.002(4) -0.010(7) C63 0.076(5) 0.111(7) 0.036(4) 0.022(5) 0.007(4) -0.021(5) C64 0.021(3) 0.219(12) 0.025(4) 0.037(6) 0.013(3) -0.001(5) C65 0.035(3) 0.191(10) 0.019(3) 0.025(5) 0.004(3) -0.002(5) C66 0.054(4) 0.120(7) 0.030(4) 0.016(4) 0.011(3) 0.010(5) C67 0.054(5) 0.196(12) 0.046(5) -0.017(7) 0.016(4) 0.003(6) C68 0.060(5) 0.192(12) 0.045(5) -0.022(7) 0.014(4) -0.016(6) C69 0.064(5) 0.204(11) 0.003(3) 0.006(5) -0.003(3) -0.004(6) C70 0.053(4) 0.223(13) 0.004(3) 0.003(5) 0.006(3) -0.015(7) C71 0.119(10) 0.058(6) 0.215(18) -0.007(9) 0.025(12) -0.004(7) C72 0.146(16) 0.25(3) 0.128(14) 0.024(16) 0.065(13) 0.042(17) C73 0.19(2) 0.125(16) 0.44(5) -0.15(3) 0.07(3) 0.010(15) C74 0.108(11) 0.33(3) 0.131(14) 0.104(19) -0.001(10) 0.005(16) C75 0.161(12) 0.044(6) 0.151(13) 0.011(8) 0.006(11) -0.016(7) C76 0.162(15) 0.096(10) 0.21(2) 0.013(12) 0.104(15) -0.038(11) C77 0.175(14) 0.049(6) 0.177(15) -0.015(8) 0.036(13) -0.017(7) C78 0.141(12) 0.185(15) 0.169(14) 0.152(14) 0.077(11) 0.025(12) _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 F71A C71 1.334(15) . ? F71B C71 1.442(18) . ? F72A C72 1.22(3) . ? F72B C72 1.38(2) . ? F73A C73 1.325(19) . ? F73B C73 1.37(4) . ? F74A C74 1.326(19) . ? F74B C74 1.44(2) . ? F75A C78 1.441(18) . ? F75B C78 1.370(17) . ? F76A C76 1.30(2) . ? F76B C76 1.321(19) . ? F77A C77 1.47(2) . ? F77B C77 1.371(14) . ? F78A C75 1.364(17) . ? F78B C75 1.406(18) . ? C1 C2 1.324(8) . ? C1 C6 1.429(10) . ? C1 C9 1.435(11) . ? C2 C12 1.424(10) . ? C2 C3 1.476(11) . ? C3 C15 1.443(12) . ? C3 C4 1.442(10) . ? C4 C17 1.436(13) . ? C4 C5 1.440(12) . ? C5 C6 1.347(11) . ? C5 C20 1.452(11) . ? C6 C7 1.437(11) . ? C7 C22 1.387(12) . ? C7 C8 1.545(14) . ? C8 C9 1.520(12) . ? C8 C71 1.565(17) . ? C8 C25 1.596(13) . ? C9 C10 1.386(11) . ? C10 C11 1.442(13) . ? C10 C27 1.464(11) . ? C11 C29 1.414(10) . ? C11 C12 1.419(13) . ? C12 C13 1.386(14) . ? C13 C31 1.410(11) . ? C13 C14 1.426(14) . ? C14 C15 1.332(12) . ? C14 C33 1.537(13) . ? C15 C16 1.521(13) . ? C16 C17 1.507(12) . ? C16 C78 1.541(11) . ? C16 C35 1.624(14) . ? C17 C18 1.356(12) . ? C18 C37 1.446(14) . ? C18 C19 1.512(15) . ? C19 C20 1.332(9) . ? C19 C39 1.455(11) . ? C20 C21 1.413(11) . ? C21 C41 1.423(12) . ? C21 C22 1.422(13) . ? C22 C23 1.494(11) . ? C23 C24 1.346(15) . ? C23 C42 1.380(15) . ? C24 C45 1.452(13) . ? C24 C25 1.547(16) . ? C25 C26 1.490(15) . ? C25 C74 1.59(3) . ? C26 C27 1.399(12) . ? C26 C46 1.497(14) . ? C27 C28 1.418(14) . ? C28 C48 1.387(13) . ? C28 C29 1.484(13) . ? C29 C30 1.351(8) . ? C30 C31 1.440(13) . ? C30 C50 1.471(11) . ? C31 C32 1.476(16) . ? C32 C52 1.343(13) . ? C32 C33 1.471(15) . ? C33 C34 1.369(15) . ? C34 C54 1.457(14) . ? C34 C35 1.484(15) . ? C35 C36 1.549(15) . ? C35 C75 1.583(14) . ? C36 C37 1.397(16) . ? C36 C55 1.398(14) . ? C37 C38 1.518(18) . ? C38 C57 1.365(13) . ? C38 C39 1.382(19) . ? C39 C40 1.504(13) . ? C40 C41 1.316(9) . ? C40 C59 1.436(12) . ? C41 C42 1.484(14) . ? C42 C43 1.413(11) . ? C43 C60 1.392(14) . ? C43 C44 1.456(14) . ? C44 C62 1.410(16) . ? C44 C45 1.415(18) . ? C45 C46 1.424(15) . ? C46 C47 1.422(14) . ? C47 C63 1.430(15) . ? C47 C48 1.461(13) . ? C48 C49 1.419(14) . ? C49 C64 1.423(11) . ? C49 C50 1.456(12) . ? C50 C51 1.334(9) . ? C51 C66 1.420(12) . ? C51 C52 1.504(14) . ? C52 C53 1.442(14) . ? C53 C54 1.379(16) . ? C53 C67 1.473(15) . ? C54 C55 1.426(16) . ? C55 C56 1.400(16) . ? C56 C57 1.391(16) . ? C56 C68 1.422(14) . ? C57 C58 1.568(18) . ? C58 C59 1.369(14) . ? C58 C69 1.372(12) . ? C59 C60 1.405(14) . ? C60 C61 1.402(11) . ? C61 C62 1.427(17) . ? C61 C70 1.469(14) . ? C62 C63 1.421(12) . ? C63 C64 1.461(13) . ? C64 C65 1.325(9) . ? C65 C70 1.465(11) . ? C65 C66 1.482(12) . ? C66 C67 1.437(15) . ? C67 C68 1.373(13) . ? C68 C69 1.540(16) . ? C69 C70 1.329(9) . ? C71 C72 1.54(2) . ? C72 C73 1.57(4) . ? C73 C74 1.47(3) . ? C75 C77 1.54(2) . ? C76 C78 1.44(3) . ? C76 C77 1.51(2) . ? C79 C80 1.04(3) . ? C79 C79 1.29(6) 2_665 ? C79 C82 1.34(3) . ? C79 C80 1.70(3) 2_665 ? C80 C82 1.30(3) . ? C80 C80 1.40(5) 2_665 ? C80 C79 1.70(3) 2_665 ? C81 C82 1.38(8) . ? C81 C83 1.68(9) . ? C82 C83 1.33(3) . ? C84 C86 1.33(4) . ? C84 C85 1.33(4) . ? C85 C86 1.66(5) . ? C86 C87 1.60(7) . ? C87 C87 1.26(11) 2_665 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 C6 125.2(8) . . ? C2 C1 C9 120.1(7) . . ? C6 C1 C9 108.8(7) . . ? C1 C2 C12 123.1(8) . . ? C1 C2 C3 114.5(7) . . ? C12 C2 C3 114.5(7) . . ? C15 C3 C4 107.7(8) . . ? C15 C3 C2 124.6(7) . . ? C4 C3 C2 120.6(8) . . ? C17 C4 C5 124.6(8) . . ? C17 C4 C3 108.0(8) . . ? C5 C4 C3 118.9(9) . . ? C6 C5 C4 117.3(7) . . ? C6 C5 C20 120.9(7) . . ? C4 C5 C20 115.9(8) . . ? C5 C6 C1 121.2(7) . . ? C5 C6 C7 121.0(7) . . ? C1 C6 C7 109.8(7) . . ? C22 C7 C6 119.8(9) . . ? C22 C7 C8 123.6(8) . . ? C6 C7 C8 108.0(7) . . ? C9 C8 C7 101.8(8) . . ? C9 C8 C71 108.3(10) . . ? C7 C8 C71 105.5(8) . . ? C9 C8 C25 114.5(7) . . ? C7 C8 C25 113.3(9) . . ? C71 C8 C25 112.6(10) . . ? C10 C9 C1 119.2(8) . . ? C10 C9 C8 122.8(8) . . ? C1 C9 C8 109.6(7) . . ? C9 C10 C11 118.9(8) . . ? C9 C10 C27 121.7(8) . . ? C11 C10 C27 106.5(7) . . ? C29 C11 C12 121.9(9) . . ? C29 C11 C10 109.6(8) . . ? C12 C11 C10 120.6(7) . . ? C13 C12 C11 115.0(8) . . ? C13 C12 C2 121.6(9) . . ? C11 C12 C2 116.4(8) . . ? C12 C13 C31 122.5(10) . . ? C12 C13 C14 118.5(8) . . ? C31 C13 C14 110.1(10) . . ? C15 C14 C13 126.7(10) . . ? C15 C14 C33 114.9(9) . . ? C13 C14 C33 107.8(8) . . ? C14 C15 C3 113.6(9) . . ? C14 C15 C16 130.3(9) . . ? C3 C15 C16 109.9(7) . . ? C17 C16 C15 100.3(7) . . ? C17 C16 C78 109.2(8) . . ? C15 C16 C78 108.3(10) . . ? C17 C16 C35 114.0(7) . . ? C15 C16 C35 111.3(7) . . ? C78 C16 C35 112.9(10) . . ? C18 C17 C4 116.6(9) . . ? C18 C17 C16 125.6(9) . . ? C4 C17 C16 110.5(7) . . ? C17 C18 C37 121.0(10) . . ? C17 C18 C19 120.1(10) . . ? C37 C18 C19 109.4(8) . . ? C20 C19 C39 123.8(10) . . ? C20 C19 C18 121.9(8) . . ? C39 C19 C18 105.0(9) . . ? C19 C20 C21 116.7(8) . . ? C19 C20 C5 120.4(8) . . ? C21 C20 C5 116.7(8) . . ? C20 C21 C41 119.4(9) . . ? C20 C21 C22 122.4(7) . . ? C41 C21 C22 108.2(7) . . ? C7 C22 C21 118.4(8) . . ? C7 C22 C23 121.4(9) . . ? C21 C22 C23 108.1(8) . . ? C24 C23 C42 121.0(8) . . ? C24 C23 C22 120.1(8) . . ? C42 C23 C22 107.3(10) . . ? C23 C24 C45 119.2(11) . . ? C23 C24 C25 124.1(8) . . ? C45 C24 C25 108.5(10) . . ? C26 C25 C24 102.5(9) . . ? C26 C25 C74 104.2(10) . . ? C24 C25 C74 103.3(10) . . ? C26 C25 C8 116.1(8) . . ? C24 C25 C8 116.3(9) . . ? C74 C25 C8 112.8(11) . . ? C27 C26 C25 123.9(8) . . ? C27 C26 C46 118.8(9) . . ? C25 C26 C46 109.5(9) . . ? C26 C27 C28 120.5(8) . . ? C26 C27 C10 119.6(8) . . ? C28 C27 C10 109.2(9) . . ? C48 C28 C27 123.0(9) . . ? C48 C28 C29 117.9(10) . . ? C27 C28 C29 107.0(7) . . ? C30 C29 C11 121.5(8) . . ? C30 C29 C28 122.3(8) . . ? C11 C29 C28 107.7(8) . . ? C29 C30 C31 116.9(8) . . ? C29 C30 C50 121.1(9) . . ? C31 C30 C50 115.8(9) . . ? C13 C31 C30 119.8(11) . . ? C13 C31 C32 109.1(10) . . ? C30 C31 C32 121.4(8) . . ? C52 C32 C33 123.5(11) . . ? C52 C32 C31 119.2(11) . . ? C33 C32 C31 108.0(8) . . ? C34 C33 C32 119.6(8) . . ? C34 C33 C14 122.3(8) . . ? C32 C33 C14 104.8(10) . . ? C33 C34 C54 117.8(11) . . ? C33 C34 C35 123.6(9) . . ? C54 C34 C35 110.3(10) . . ? C34 C35 C36 100.1(8) . . ? C34 C35 C75 108.5(10) . . ? C36 C35 C75 109.2(11) . . ? C34 C35 C16 116.1(9) . . ? C36 C35 C16 113.8(9) . . ? C75 C35 C16 108.7(9) . . ? C37 C36 C55 119.8(11) . . ? C37 C36 C35 122.4(9) . . ? C55 C36 C35 110.5(10) . . ? C36 C37 C18 120.9(9) . . ? C36 C37 C38 117.3(8) . . ? C18 C37 C38 104.6(10) . . ? C57 C38 C39 125.9(15) . . ? C57 C38 C37 118.1(13) . . ? C39 C38 C37 109.6(9) . . ? C38 C39 C19 110.8(9) . . ? C38 C39 C40 121.9(9) . . ? C19 C39 C40 116.6(10) . . ? C41 C40 C59 123.6(10) . . ? C41 C40 C39 115.2(8) . . ? C59 C40 C39 114.6(10) . . ? C40 C41 C21 125.2(9) . . ? C40 C41 C42 119.7(8) . . ? C21 C41 C42 107.6(9) . . ? C23 C42 C43 122.9(9) . . ? C23 C42 C41 108.8(7) . . ? C43 C42 C41 115.7(9) . . ? C60 C43 C42 123.5(9) . . ? C60 C43 C44 105.5(9) . . ? C42 C43 C44 118.1(9) . . ? C62 C44 C45 120.0(9) . . ? C62 C44 C43 109.7(13) . . ? C45 C44 C43 117.1(8) . . ? C44 C45 C46 119.5(10) . . ? C44 C45 C24 121.6(11) . . ? C46 C45 C24 110.1(11) . . ? C47 C46 C45 119.0(11) . . ? C47 C46 C26 118.8(9) . . ? C45 C46 C26 107.3(9) . . ? C46 C47 C63 122.5(9) . . ? C46 C47 C48 120.4(9) . . ? C63 C47 C48 106.7(10) . . ? C28 C48 C49 120.4(10) . . ? C28 C48 C47 118.4(10) . . ? C49 C48 C47 106.6(9) . . ? C48 C49 C64 112.0(8) . . ? C48 C49 C50 122.4(8) . . ? C64 C49 C50 116.6(9) . . ? C51 C50 C49 115.1(8) . . ? C51 C50 C30 122.9(9) . . ? C49 C50 C30 115.6(9) . . ? C50 C51 C66 126.9(10) . . ? C50 C51 C52 119.7(8) . . ? C66 C51 C52 104.3(9) . . ? C32 C52 C53 116.2(10) . . ? C32 C52 C51 120.6(11) . . ? C53 C52 C51 110.7(8) . . ? C54 C53 C52 122.4(9) . . ? C54 C53 C67 119.1(10) . . ? C52 C53 C67 105.0(10) . . ? C53 C54 C55 119.5(12) . . ? C53 C54 C34 120.3(11) . . ? C55 C54 C34 107.6(10) . . ? C36 C55 C56 122.9(11) . . ? C36 C55 C54 109.1(11) . . ? C56 C55 C54 121.3(10) . . ? C57 C56 C55 117.7(9) . . ? C57 C56 C68 109.1(12) . . ? C55 C56 C68 119.1(9) . . ? C38 C57 C56 123.2(12) . . ? C38 C57 C58 112.6(14) . . ? C56 C57 C58 109.2(8) . . ? C59 C58 C69 123.2(10) . . ? C59 C58 C57 122.6(8) . . ? C69 C58 C57 105.3(9) . . ? C58 C59 C60 114.2(9) . . ? C58 C59 C40 122.2(10) . . ? C60 C59 C40 118.0(11) . . ? C43 C60 C61 110.1(9) . . ? C43 C60 C59 118.9(8) . . ? C61 C60 C59 120.7(10) . . ? C60 C61 C62 108.9(10) . . ? C60 C61 C70 121.2(9) . . ? C62 C61 C70 120.7(8) . . ? C44 C62 C63 122.6(12) . . ? C44 C62 C61 105.8(9) . . ? C63 C62 C61 119.4(11) . . ? C62 C63 C47 116.2(10) . . ? C62 C63 C64 120.2(10) . . ? C47 C63 C64 110.2(8) . . ? C65 C64 C49 127.2(9) . . ? C65 C64 C63 119.2(7) . . ? C49 C64 C63 104.4(9) . . ? C64 C65 C70 124.8(9) . . ? C64 C65 C66 114.4(7) . . ? C70 C65 C66 115.3(9) . . ? C51 C66 C67 111.1(9) . . ? C51 C66 C65 116.2(9) . . ? C67 C66 C65 122.3(8) . . ? C68 C67 C66 118.7(12) . . ? C68 C67 C53 120.2(10) . . ? C66 C67 C53 108.8(8) . . ? C67 C68 C56 120.5(11) . . ? C67 C68 C69 120.7(11) . . ? C56 C68 C69 107.3(9) . . ? C70 C69 C58 124.8(11) . . ? C70 C69 C68 118.3(8) . . ? C58 C69 C68 109.2(9) . . ? C69 C70 C65 123.8(10) . . ? C69 C70 C61 112.8(8) . . ? C65 C70 C61 115.2(9) . . ? F71A C71 F71B 102.3(14) . . ? F71A C71 C72 106.5(12) . . ? F71B C71 C72 108.7(14) . . ? F71A C71 C8 111.4(8) . . ? F71B C71 C8 109.8(11) . . ? C72 C71 C8 117.0(15) . . ? F72A C72 F72B 111.2(16) . . ? F72A C72 C71 110(2) . . ? F72B C72 C71 106.5(17) . . ? F72A C72 C73 113(2) . . ? F72B C72 C73 109(2) . . ? C71 C72 C73 106.6(17) . . ? F73A C73 F73B 104(3) . . ? F73A C73 C74 113(2) . . ? F73B C73 C74 109(3) . . ? F73A C73 C72 105(2) . . ? F73B C73 C72 102.1(19) . . ? C74 C73 C72 123(3) . . ? F74A C74 F74B 103.7(17) . . ? F74A C74 C73 109(2) . . ? F74B C74 C73 104(2) . . ? F74A C74 C25 116.3(18) . . ? F74B C74 C25 108.9(13) . . ? C73 C74 C25 113.5(18) . . ? F78A C75 F78B 105.2(12) . . ? F78A C75 C77 115.4(12) . . ? F78B C75 C77 103.0(14) . . ? F78A C75 C35 106.8(12) . . ? F78B C75 C35 108.5(11) . . ? C77 C75 C35 117.1(11) . . ? F76A C76 F76B 110.8(15) . . ? F76A C76 C78 110.3(13) . . ? F76B C76 C78 109.6(19) . . ? F76A C76 C77 114(2) . . ? F76B C76 C77 103.8(14) . . ? C78 C76 C77 108.5(14) . . ? F77B C77 F77A 104.1(13) . . ? F77B C77 C76 122.3(15) . . ? F77A C77 C76 104.1(15) . . ? F77B C77 C75 106.7(12) . . ? F77A C77 C75 96.2(14) . . ? C76 C77 C75 118.9(11) . . ? F75B C78 C76 113.3(14) . . ? F75B C78 F75A 101.9(14) . . ? C76 C78 F75A 106.4(11) . . ? F75B C78 C16 111.0(11) . . ? C76 C78 C16 116.7(16) . . ? F75A C78 C16 106.0(11) . . ? C80 C79 C79 93(3) . 2_665 ? C80 C79 C82 65(3) . . ? C79 C79 C82 157(2) 2_665 . ? C80 C79 C80 55(3) . 2_665 ? C79 C79 C80 37.8(12) 2_665 2_665 ? C82 C79 C80 120(3) . 2_665 ? C79 C80 C82 69(3) . . ? C79 C80 C80 87(3) . 2_665 ? C82 C80 C80 155.7(18) . 2_665 ? C79 C80 C79 49(3) . 2_665 ? C82 C80 C79 118(2) . 2_665 ? C80 C80 C79 37.8(12) 2_665 2_665 ? C82 C81 C83 50(3) . . ? C80 C82 C83 134(3) . . ? C80 C82 C79 46.7(17) . . ? C83 C82 C79 175(3) . . ? C80 C82 C81 143(4) . . ? C83 C82 C81 77(4) . . ? C79 C82 C81 105(4) . . ? C82 C83 C81 53(3) . . ? C86 C84 C85 77(3) . . ? C84 C85 C86 51(2) . . ? C84 C86 C87 124(4) . . ? C84 C86 C85 51(2) . . ? C87 C86 C85 105(3) . . ? C87 C87 C86 100(7) 2_665 . ? _diffrn_measured_fraction_theta_max 0.881 _diffrn_reflns_theta_full 32.60 _diffrn_measured_fraction_theta_full 0.981 _refine_diff_density_max 0.412 _refine_diff_density_min -0.402 _refine_diff_density_rms 0.077 # Attachment '- X70V1P42.CIF' data_x70v1p42 _database_code_depnum_ccdc_archive 'CCDC 746552' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C74 F8' _chemical_formula_weight 1040.74 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 Pc loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' _cell_length_a 17.1390(10) _cell_length_b 11.1170(10) _cell_length_c 20.1540(10) _cell_angle_alpha 90.00 _cell_angle_beta 107.078(4) _cell_angle_gamma 90.00 _cell_volume 3670.7(4) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 30500 _cell_measurement_theta_min 5 _cell_measurement_theta_max 31 _exptl_crystal_description plate _exptl_crystal_colour black _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.005 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.883 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2064 _exptl_absorpt_coefficient_mu 0.138 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.90500 _diffrn_radiation_type synchrotron _diffrn_radiation_source 'BL14.2, PSF, BESSY, Berlin, Germany' _diffrn_radiation_monochromator Cu(113) _diffrn_measurement_device_type MAR225 _diffrn_measurement_method CCD _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 34665 _diffrn_reflns_av_R_equivalents 0.0943 _diffrn_reflns_av_sigmaI/netI 0.1142 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 2.69 _diffrn_reflns_theta_max 36.56 _reflns_number_total 12846 _reflns_number_gt 8054 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0800P)^2^+30.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens none _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.035(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.1(17) _refine_ls_number_reflns 12846 _refine_ls_number_parameters 1496 _refine_ls_number_restraints 56 _refine_ls_R_factor_all 0.2121 _refine_ls_R_factor_gt 0.1341 _refine_ls_wR_factor_ref 0.3224 _refine_ls_wR_factor_gt 0.2956 _refine_ls_goodness_of_fit_ref 1.032 _refine_ls_restrained_S_all 1.034 _refine_ls_shift/su_max 0.040 _refine_ls_shift/su_mean 0.002 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 F71A F 0.4237(5) -0.0045(9) 0.6980(5) 0.083(3) Uani 1 1 d . . . F71B F 0.4544(10) 0.1408(15) 0.6344(5) 0.157(6) Uani 1 1 d . . . F72A F 0.5491(9) -0.1005(12) 0.6943(8) 0.142(5) Uani 1 1 d U . . F72B F 0.5538(8) 0.0077(9) 0.6154(5) 0.057(4) Uani 0.647(16) 1 d P . . F72E F 0.5886(14) -0.046(2) 0.7823(11) 0.066(7) Uiso 0.353(16) 1 d P . . F73A F 0.6607(9) 0.0149(13) 0.7865(5) 0.079(5) Uani 0.647(16) 1 d P . . F73B F 0.6840(13) 0.0336(12) 0.6784(12) 0.214(11) Uani 1 1 d . . . F73G F 0.6995(18) 0.031(3) 0.7448(15) 0.082(9) Uiso 0.353(16) 1 d P . . F74A F 0.5904(7) 0.2440(7) 0.6535(3) 0.097(4) Uani 1 1 d . . . F74B F 0.7112(9) 0.2495(9) 0.7464(5) 0.103(4) Uani 1 1 d . . . C1 C 0.3601(9) 0.2047(15) 0.7757(10) 0.079(5) Uani 1 1 d . . . C2 C 0.2977(8) 0.2819(14) 0.7762(8) 0.066(4) Uani 1 1 d . . . C3 C 0.2812(9) 0.3872(17) 0.7373(8) 0.078(5) Uani 1 1 d . . . C4 C 0.3380(9) 0.4318(16) 0.7028(7) 0.069(4) Uani 1 1 d . . . C5 C 0.4067(9) 0.3676(12) 0.7087(5) 0.052(3) Uani 1 1 d . . . C6 C 0.4164(8) 0.2482(12) 0.7377(6) 0.055(3) Uani 1 1 d . . . C7 C 0.4950(8) 0.1716(13) 0.7560(5) 0.052(3) Uani 1 1 d . . . C8 C 0.4868(10) 0.1109(12) 0.8222(7) 0.063(4) Uani 1 1 d . . . C9 C 0.4042(10) 0.1279(17) 0.8253(8) 0.074(4) Uani 1 1 d . . . C10 C 0.3841(10) 0.1204(12) 0.8870(10) 0.074(5) Uani 1 1 d . . . C11 C 0.3246(8) 0.2060(15) 0.8971(10) 0.076(5) Uani 1 1 d . . . C12 C 0.2712(8) 0.2834(15) 0.8423(8) 0.071(4) Uani 1 1 d U . . C13 C 0.2414(8) 0.3800(18) 0.8681(10) 0.081(6) Uani 1 1 d . . . C14 C 0.2225(8) 0.4899(18) 0.8233(9) 0.075(5) Uani 1 1 d U . . C15 C 0.2387(7) 0.4869(15) 0.7612(6) 0.062(4) Uani 1 1 d . . . C16 C 0.2732(10) 0.5962(16) 0.7379(7) 0.078(5) Uani 1 1 d . . . C17 C 0.3303(12) 0.5520(18) 0.7045(6) 0.076(5) Uani 1 1 d . . . C18 C 0.4021(17) 0.6216(17) 0.7130(7) 0.097(7) Uani 1 1 d . . . C19 C 0.4797(9) 0.5606(10) 0.7223(5) 0.047(3) Uani 1 1 d . . . C20 C 0.4824(8) 0.4341(11) 0.7194(5) 0.048(3) Uani 1 1 d . . . C21 C 0.5596(7) 0.3803(9) 0.7549(5) 0.041(3) Uani 1 1 d . . . C22 C 0.5757(9) 0.2468(12) 0.7672(6) 0.055(3) Uani 1 1 d . . . C23 C 0.6299(8) 0.2482(12) 0.8416(5) 0.050(3) Uani 1 1 d . . . C24 C 0.6207(8) 0.1698(11) 0.8920(5) 0.049(3) Uani 1 1 d . . . C25 C 0.5475(9) 0.1056(11) 0.8817(6) 0.057(4) Uani 1 1 d . . . C26 C 0.5249(15) 0.1058(12) 0.9502(7) 0.082(6) Uani 1 1 d . . . C27 C 0.4506(11) 0.1056(16) 0.9479(8) 0.075(5) Uani 1 1 d . . . C28 C 0.4294(18) 0.1776(17) 1.0006(11) 0.109(9) Uani 1 1 d . . . C29 C 0.3500(10) 0.2329(15) 0.9721(9) 0.073(4) Uani 1 1 d . . . C30 C 0.3257(9) 0.3509(13) 0.9834(8) 0.062(4) Uani 1 1 d . . . C31 C 0.2685(8) 0.4170(15) 0.9374(8) 0.062(4) Uani 1 1 d U . . C32 C 0.2638(9) 0.5507(18) 0.9375(9) 0.078(5) Uani 1 1 d . . . C33 C 0.2339(8) 0.598(2) 0.8606(7) 0.084(6) Uani 1 1 d . . . C34 C 0.2665(8) 0.7005(17) 0.8429(7) 0.064(4) Uani 1 1 d . . . C35 C 0.2901(10) 0.7017(14) 0.7790(6) 0.070(5) Uani 1 1 d . . . C36 C 0.3637(11) 0.7663(16) 0.7901(10) 0.085(5) Uani 1 1 d . . . C37 C 0.4073(12) 0.7268(13) 0.7558(7) 0.072(5) Uani 1 1 d . . . C38 C 0.5000(13) 0.7293(13) 0.7924(7) 0.078(5) Uani 1 1 d . . . C39 C 0.5442(10) 0.6245(10) 0.7718(6) 0.058(4) Uani 1 1 d . . . C40 C 0.6071(9) 0.5638(12) 0.8175(8) 0.060(4) Uani 1 1 d . . . C41 C 0.6145(10) 0.4475(13) 0.8048(8) 0.068(4) Uani 1 1 d . . . C42 C 0.6632(10) 0.3633(12) 0.8600(6) 0.059(4) Uani 1 1 d . . . C43 C 0.6839(11) 0.4014(13) 0.9295(8) 0.073(4) Uani 1 1 d . . . C44 C 0.6740(10) 0.3262(15) 0.9805(7) 0.069(4) Uani 1 1 d . . . C45 C 0.6477(10) 0.2133(14) 0.9648(5) 0.065(4) Uani 1 1 d . . . C46 C 0.5901(11) 0.1665(14) 0.9976(6) 0.074(5) Uani 1 1 d . . . C47 C 0.5684(15) 0.2403(15) 1.0463(7) 0.098(7) Uani 1 1 d . . . C48 C 0.4808(17) 0.2464(19) 1.0451(9) 0.110(8) Uani 1 1 d . . . C49 C 0.4645(11) 0.3762(14) 1.0612(7) 0.068(4) Uani 1 1 d . . . C50 C 0.3873(9) 0.4200(13) 1.0366(6) 0.056(3) Uani 1 1 d . . . C51 C 0.3892(8) 0.5521(14) 1.0326(6) 0.056(3) Uani 1 1 d . . . C52 C 0.3211(8) 0.6130(16) 0.9823(6) 0.062(4) Uani 1 1 d . . . C53 C 0.3527(9) 0.7232(13) 0.9625(5) 0.059(4) Uani 1 1 d . . . C54 C 0.3230(9) 0.7653(13) 0.8951(6) 0.059(4) Uani 1 1 d . . . C55 C 0.3866(14) 0.8068(12) 0.8621(7) 0.082(6) Uani 1 1 d . . . C56 C 0.4728(12) 0.8063(12) 0.8956(8) 0.068(4) Uani 1 1 d U . . C57 C 0.5234(18) 0.7640(16) 0.8619(9) 0.108(8) Uani 1 1 d . . . C58 C 0.5885(17) 0.717(2) 0.9096(13) 0.117(8) Uani 1 1 d . . . C59 C 0.6368(19) 0.6113(18) 0.8930(10) 0.130(10) Uani 1 1 d . . . C60 C 0.6722(7) 0.5225(18) 0.9467(7) 0.079(6) Uani 1 1 d . . . C61 C 0.6550(8) 0.5242(17) 1.0078(8) 0.068(4) Uani 1 1 d . . . C62 C 0.6559(10) 0.408(2) 1.0290(9) 0.102(8) Uani 1 1 d . . . C63 C 0.5995(11) 0.3569(15) 1.0608(7) 0.075(5) Uani 1 1 d . . . C64 C 0.5375(8) 0.4366(14) 1.0731(6) 0.056(3) Uani 1 1 d . . . C65 C 0.5364(8) 0.5583(12) 1.0602(6) 0.049(3) Uani 1 1 d . . . C66 C 0.4635(7) 0.6163(13) 1.0440(5) 0.049(3) Uani 1 1 d . . . C67 C 0.4352(9) 0.7216(12) 0.9945(8) 0.063(4) Uani 1 1 d . . . C68 C 0.4958(9) 0.7670(12) 0.9682(9) 0.065(4) Uani 1 1 d . . . C69 C 0.5775(11) 0.7012(16) 0.9837(11) 0.086(5) Uani 1 1 d . . . C70 C 0.5974(11) 0.6040(15) 1.0254(10) 0.079(5) Uani 1 1 d . . . C71 C 0.4877(16) 0.0748(17) 0.6979(7) 0.105(8) Uani 1 1 d . . . C72 C 0.5598(10) 0.0063(12) 0.6918(11) 0.081(6) Uani 1 1 d . . . C73 C 0.6343(8) 0.0695(16) 0.7155(7) 0.068(4) Uani 1 1 d . . . C74 C 0.6294(15) 0.2078(13) 0.7208(8) 0.083(6) Uani 1 1 d . . . F71C F 0.0324(5) 0.5034(7) 0.3504(5) 0.083(3) Uani 1 1 d . . . F71D F -0.0017(8) 0.3652(14) 0.2690(5) 0.128(5) Uani 1 1 d . . . F72D F -0.0968(9) 0.4927(12) 0.2029(5) 0.132(5) Uani 1 1 d . . . F72C F -0.0989(8) 0.6031(8) 0.2816(8) 0.129(5) Uani 1 1 d . . . F73C F -0.2048(8) 0.4831(11) 0.3192(5) 0.074(4) Uani 0.726(15) 1 d P . . F73D F -0.2361(14) 0.4617(12) 0.2104(11) 0.199(14) Uani 0.726(15) 1 d P . . F73E F -0.0042(17) 0.626(3) 0.2728(14) 0.063(9) Uiso 0.274(15) 1 d P . . F73F F -0.1317(12) 0.5523(18) 0.3522(9) 0.032(6) Uiso 0.274(15) 1 d P . . F74C F -0.1368(7) 0.2554(7) 0.2210(3) 0.095(4) Uani 1 1 d . . . F74D F -0.2516(8) 0.2481(7) 0.2547(4) 0.103(4) Uani 1 1 d . . . C1A C 0.0944(9) 0.2992(14) 0.4587(10) 0.079(5) Uani 1 1 d . . . C2A C 0.1626(8) 0.2214(15) 0.4936(8) 0.071(5) Uani 1 1 d . . . C3A C 0.1752(9) 0.1132(14) 0.4613(10) 0.071(5) Uani 1 1 d . . . C4A C 0.1191(8) 0.0725(15) 0.4018(7) 0.060(4) Uani 1 1 d . . . C5A C 0.0483(9) 0.1367(14) 0.3717(7) 0.062(4) Uani 1 1 d . . . C6A C 0.0388(8) 0.2566(13) 0.3909(8) 0.059(3) Uani 1 1 d . . . C7A C -0.0391(8) 0.3280(14) 0.3737(6) 0.062(4) Uani 1 1 d . . . C8A C -0.0286(11) 0.3941(11) 0.4436(7) 0.069(5) Uani 1 1 d . . . C9A C 0.0518(9) 0.3775(11) 0.4833(7) 0.060(4) Uani 1 1 d . . . C10A C 0.0712(9) 0.3849(12) 0.5573(8) 0.065(4) Uani 1 1 d . . . C11A C 0.1363(11) 0.2990(16) 0.5960(8) 0.079(5) Uani 1 1 d . . . C12A C 0.1834(8) 0.2253(14) 0.5671(7) 0.061(4) Uani 1 1 d . . . C13A C 0.2142(8) 0.1219(15) 0.6093(7) 0.064(4) Uani 1 1 d . . . C14A C 0.2358(8) 0.0189(19) 0.5713(11) 0.087(6) Uani 1 1 d . . . C15A C 0.2164(8) 0.018(2) 0.5004(10) 0.082(5) Uani 1 1 d U . . C16A C 0.1820(10) -0.0920(19) 0.4679(8) 0.080(6) Uani 1 1 d . . . C17A C 0.1212(9) -0.0604(15) 0.3995(6) 0.060(4) Uani 1 1 d . . . C18A C 0.0520(12) -0.1238(12) 0.3745(6) 0.065(4) Uani 1 1 d . . . C19A C -0.0265(9) -0.0652(10) 0.3466(5) 0.048(3) Uani 1 1 d . . . C20A C -0.0283(8) 0.0678(10) 0.3402(5) 0.047(3) Uani 1 1 d . . . C21A C -0.1056(9) 0.1175(10) 0.3372(5) 0.050(3) Uani 1 1 d . . . C22A C -0.1215(9) 0.2545(11) 0.3430(6) 0.055(3) Uani 1 1 d . . . C23A C -0.1773(9) 0.2535(12) 0.3899(6) 0.056(3) Uani 1 1 d . . . C24A C -0.1658(7) 0.3335(11) 0.4460(5) 0.045(3) Uani 1 1 d . . . C25A C -0.0912(10) 0.3985(12) 0.4735(7) 0.062(4) Uani 1 1 d . . . C26A C -0.0711(15) 0.4019(12) 0.5499(8) 0.088(6) Uani 1 1 d . . . C27A C 0.0084(11) 0.3952(13) 0.5895(7) 0.074(5) Uani 1 1 d . . . C28A C 0.0283(19) 0.315(2) 0.6489(8) 0.131(10) Uani 1 1 d . . . C29A C 0.1049(10) 0.2630(13) 0.6554(7) 0.066(4) Uani 1 1 d . . . C30A C 0.1291(9) 0.1383(15) 0.6889(6) 0.067(4) Uani 1 1 d . . . C31A C 0.1909(8) 0.0847(13) 0.6653(6) 0.055(3) Uani 1 1 d . . . C32A C 0.1915(7) -0.0482(18) 0.6669(6) 0.073(5) Uani 1 1 d . . . C33A C 0.2202(7) -0.0890(15) 0.6116(7) 0.061(4) Uani 1 1 d U . . C34A C 0.1896(9) -0.1996(16) 0.5752(7) 0.067(4) Uani 1 1 d . . . C35A C 0.1659(12) -0.203(2) 0.4988(8) 0.087(6) Uani 1 1 d . . . C36A C 0.0973(14) -0.2658(15) 0.4725(8) 0.082(5) Uani 1 1 d . . . C37A C 0.0392(15) -0.2293(13) 0.4129(7) 0.081(6) Uani 1 1 d . . . C38A C -0.0423(14) -0.2309(13) 0.4076(6) 0.075(5) Uani 1 1 d . . . C39A C -0.0881(12) -0.1266(12) 0.3622(7) 0.077(5) Uani 1 1 d U . . C40A C -0.1520(9) -0.0674(11) 0.3778(7) 0.060(4) Uani 1 1 d . . . C41A C -0.1621(9) 0.0508(12) 0.3631(6) 0.058(4) Uani 1 1 d . . . C42A C -0.2081(13) 0.1338(11) 0.3925(6) 0.082(6) Uani 1 1 d . . . C43A C -0.2268(10) 0.0974(13) 0.4478(8) 0.067(4) Uani 1 1 d . . . C44A C -0.2183(9) 0.1718(18) 0.5075(7) 0.078(5) Uani 1 1 d . . . C45A C -0.1892(11) 0.2885(14) 0.5049(6) 0.074(5) Uani 1 1 d . . . C46A C -0.1322(10) 0.3343(13) 0.5684(6) 0.066(4) Uani 1 1 d . . . C47A C -0.1149(15) 0.2627(13) 0.6271(8) 0.096(7) Uani 1 1 d . . . C48A C -0.0258(13) 0.2552(16) 0.6693(6) 0.092(7) Uani 1 1 d . . . C49A C -0.0095(9) 0.1307(13) 0.6914(6) 0.060(4) Uani 1 1 d . . . C50A C 0.0646(8) 0.0798(11) 0.7041(5) 0.048(3) Uani 1 1 d . . . C51A C 0.0683(9) -0.0563(14) 0.7015(6) 0.062(4) Uani 1 1 d . . . C52A C 0.1370(8) -0.1097(12) 0.6876(6) 0.052(3) Uani 1 1 d . . . C53A C 0.1015(9) -0.2171(12) 0.6525(6) 0.055(3) Uani 1 1 d . . . C54A C 0.1296(9) -0.2622(13) 0.5978(8) 0.064(4) Uani 1 1 d . . . C55A C 0.0755(14) -0.2998(19) 0.5344(11) 0.093(7) Uani 1 1 d . . . C56A C -0.010(2) -0.3059(12) 0.5267(7) 0.143(13) Uani 1 1 d . . . C57A C -0.0751(15) -0.2676(12) 0.4636(7) 0.094(7) Uani 1 1 d . . . C58A C -0.1357(13) -0.2040(14) 0.4818(8) 0.086(6) Uani 1 1 d . . . C59A C -0.1827(14) -0.1106(15) 0.4388(8) 0.090(6) Uani 1 1 d . . . C60A C -0.2159(11) -0.030(2) 0.4740(8) 0.093(6) Uani 1 1 d . . . C61A C -0.1957(8) -0.0220(15) 0.5458(7) 0.061(4) Uani 1 1 d . . . C62A C -0.1976(9) 0.100(2) 0.5679(10) 0.090(7) Uani 1 1 d . . . C63A C -0.1459(10) 0.1455(16) 0.6278(10) 0.082(6) Uani 1 1 d . . . C64A C -0.0819(8) 0.0677(13) 0.6680(6) 0.053(3) Uani 1 1 d . . . C65A C -0.0800(9) -0.0570(12) 0.6558(6) 0.052(3) Uani 1 1 d . . . C66A C -0.0061(8) -0.1134(11) 0.6777(6) 0.050(3) Uani 1 1 d . . . C67A C 0.0118(10) -0.2200(11) 0.6442(6) 0.060(4) Uani 1 1 d . . . C68A C -0.0358(12) -0.2565(15) 0.5850(8) 0.078(5) Uani 1 1 d . . . C69A C -0.1182(11) -0.1956(16) 0.5566(8) 0.082(5) Uani 1 1 d . . . C70A C -0.1439(11) -0.1003(14) 0.5928(9) 0.074(5) Uani 1 1 d . . . C71A C -0.0278(10) 0.4263(14) 0.3156(8) 0.068(4) Uani 1 1 d . . . C72A C -0.0983(9) 0.470(3) 0.2765(10) 0.147(13) Uani 1 1 d . . . C73A C -0.1795(11) 0.4308(15) 0.2597(7) 0.074(4) Uani 1 1 d U . . C74A C -0.1692(13) 0.2943(16) 0.2719(7) 0.085(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 F71A 0.060(5) 0.080(7) 0.113(7) -0.061(5) 0.030(5) -0.020(5) F71B 0.220(14) 0.218(15) 0.031(4) -0.028(7) 0.036(6) 0.007(12) F72A 0.156(11) 0.083(9) 0.193(12) -0.004(8) 0.060(9) -0.018(8) F72B 0.112(10) 0.044(7) 0.028(5) 0.014(4) 0.043(5) 0.033(6) F73A 0.096(10) 0.117(11) 0.016(4) 0.000(5) 0.004(5) 0.009(8) F73B 0.34(2) 0.097(9) 0.34(2) -0.092(12) 0.31(2) -0.060(12) F74A 0.229(12) 0.055(5) 0.034(3) 0.009(3) 0.078(6) 0.015(6) F74B 0.185(12) 0.065(6) 0.091(7) -0.036(5) 0.090(7) -0.025(7) C1 0.041(8) 0.066(10) 0.118(14) -0.011(9) 0.005(8) 0.005(8) C2 0.048(8) 0.056(10) 0.077(9) -0.055(8) -0.007(7) -0.002(7) C3 0.045(8) 0.087(13) 0.077(10) -0.050(9) -0.019(7) 0.020(8) C4 0.053(9) 0.095(13) 0.045(7) -0.022(7) -0.008(6) 0.009(9) C5 0.071(9) 0.056(8) 0.026(5) -0.009(5) 0.009(5) 0.012(7) C6 0.057(8) 0.051(8) 0.050(7) -0.024(6) 0.006(6) 0.012(6) C7 0.051(7) 0.073(9) 0.030(5) -0.003(6) 0.007(5) -0.010(7) C8 0.096(11) 0.046(8) 0.062(8) -0.010(6) 0.045(8) -0.013(8) C9 0.067(10) 0.098(13) 0.059(8) -0.002(8) 0.023(7) 0.012(9) C10 0.087(11) 0.031(8) 0.128(14) -0.009(8) 0.068(11) -0.026(8) C11 0.020(6) 0.071(11) 0.145(16) -0.024(10) 0.038(8) -0.010(7) C12 0.027(6) 0.089(10) 0.094(9) -0.024(8) 0.014(6) -0.046(7) C13 0.022(7) 0.114(14) 0.117(13) -0.054(12) 0.038(7) -0.013(8) C14 0.023(6) 0.108(12) 0.083(9) -0.045(9) -0.003(6) -0.007(7) C15 0.025(6) 0.099(12) 0.041(6) -0.030(7) -0.025(5) 0.024(7) C16 0.091(12) 0.088(12) 0.039(7) -0.004(7) -0.008(7) 0.061(10) C17 0.095(12) 0.097(14) 0.022(5) -0.003(7) -0.006(6) 0.052(11) C18 0.18(2) 0.077(13) 0.038(7) 0.021(7) 0.038(10) 0.072(15) C19 0.096(10) 0.024(6) 0.028(5) -0.007(4) 0.029(6) -0.001(6) C20 0.059(8) 0.047(8) 0.035(5) -0.002(5) 0.010(5) 0.027(6) C21 0.070(8) 0.020(6) 0.034(5) 0.011(4) 0.017(5) 0.004(5) C22 0.081(9) 0.050(8) 0.036(6) 0.005(5) 0.020(6) 0.018(7) C23 0.056(7) 0.060(9) 0.033(5) 0.016(5) 0.012(5) 0.001(6) C24 0.092(10) 0.043(7) 0.025(5) 0.001(4) 0.036(6) 0.001(7) C25 0.098(11) 0.044(8) 0.039(6) -0.010(5) 0.038(7) -0.018(7) C26 0.20(2) 0.024(7) 0.049(8) 0.018(6) 0.069(11) 0.018(9) C27 0.090(12) 0.086(12) 0.065(9) 0.018(8) 0.046(9) 0.044(10) C28 0.23(3) 0.065(11) 0.082(12) 0.021(9) 0.118(16) 0.041(14) C29 0.068(10) 0.073(11) 0.097(12) 0.009(9) 0.051(9) 0.018(9) C30 0.064(9) 0.054(9) 0.085(10) -0.025(7) 0.046(8) -0.024(7) C31 0.025(6) 0.089(10) 0.083(8) 0.005(8) 0.034(6) -0.003(7) C32 0.053(9) 0.114(15) 0.079(10) -0.034(9) 0.038(8) 0.000(9) C33 0.028(7) 0.161(19) 0.057(8) -0.042(10) 0.003(6) 0.047(10) C34 0.034(7) 0.093(12) 0.066(8) -0.026(8) 0.013(6) 0.034(8) C35 0.096(12) 0.071(10) 0.026(5) 0.012(6) -0.007(6) 0.065(9) C36 0.069(11) 0.075(12) 0.109(13) -0.021(10) 0.021(9) 0.043(10) C37 0.126(14) 0.054(9) 0.049(7) 0.021(6) 0.045(9) 0.050(9) C38 0.166(17) 0.041(8) 0.049(7) -0.011(6) 0.068(10) 0.007(9) C39 0.109(12) 0.023(7) 0.045(6) -0.008(5) 0.028(7) 0.000(7) C40 0.059(9) 0.039(8) 0.094(11) -0.009(7) 0.039(8) -0.012(7) C41 0.093(11) 0.047(9) 0.085(10) -0.045(8) 0.057(9) -0.023(8) C42 0.099(11) 0.034(7) 0.049(7) -0.004(5) 0.029(7) -0.017(7) C43 0.119(13) 0.044(9) 0.068(9) 0.011(6) 0.043(9) 0.008(8) C44 0.091(11) 0.072(11) 0.044(7) -0.002(7) 0.021(7) 0.007(9) C45 0.102(11) 0.076(11) 0.017(5) 0.009(5) 0.017(6) 0.024(9) C46 0.135(14) 0.077(10) 0.030(6) -0.009(6) 0.053(8) -0.012(10) C47 0.21(2) 0.069(11) 0.042(7) 0.028(7) 0.073(10) 0.079(13) C48 0.21(2) 0.090(14) 0.067(11) 0.040(10) 0.105(15) 0.042(15) C49 0.107(13) 0.058(10) 0.047(7) 0.005(6) 0.036(8) -0.014(9) C50 0.078(10) 0.062(9) 0.037(6) 0.000(5) 0.035(6) 0.004(8) C51 0.048(7) 0.079(10) 0.046(7) -0.020(6) 0.022(5) -0.003(7) C52 0.045(7) 0.120(13) 0.029(5) -0.014(7) 0.022(5) 0.015(8) C53 0.089(10) 0.083(10) 0.018(5) 0.001(5) 0.033(6) 0.018(8) C54 0.070(9) 0.067(9) 0.038(6) 0.007(6) 0.014(6) 0.045(8) C55 0.182(19) 0.040(8) 0.041(7) 0.000(6) 0.057(9) 0.048(10) C56 0.120(12) 0.025(7) 0.076(9) -0.013(6) 0.053(8) -0.001(7) C57 0.21(2) 0.059(11) 0.057(10) -0.029(8) 0.042(13) 0.012(13) C58 0.16(2) 0.107(18) 0.115(17) -0.054(14) 0.088(16) -0.022(16) C59 0.26(3) 0.076(13) 0.077(12) -0.055(11) 0.082(16) -0.054(16) C60 0.027(6) 0.150(16) 0.045(7) -0.053(9) -0.015(5) 0.028(8) C61 0.045(8) 0.080(12) 0.080(10) -0.044(9) 0.021(7) -0.022(8) C62 0.052(10) 0.17(2) 0.070(10) -0.075(13) -0.001(8) -0.013(12) C63 0.096(12) 0.061(11) 0.060(8) -0.029(7) 0.011(8) 0.025(9) C64 0.054(8) 0.077(10) 0.033(6) -0.016(6) 0.005(5) 0.001(7) C65 0.057(8) 0.053(8) 0.033(5) 0.006(5) 0.007(5) 0.000(6) C66 0.041(7) 0.071(9) 0.036(6) -0.006(5) 0.011(5) 0.017(7) C67 0.067(9) 0.038(8) 0.095(10) -0.034(7) 0.042(8) -0.003(7) C68 0.062(9) 0.039(8) 0.104(11) -0.023(7) 0.040(8) -0.014(7) C69 0.078(11) 0.059(11) 0.143(16) -0.015(11) 0.065(11) 0.004(9) C70 0.092(12) 0.055(11) 0.103(12) -0.038(9) 0.047(10) -0.013(9) C71 0.20(2) 0.091(13) 0.038(7) -0.009(7) 0.054(10) 0.070(15) C72 0.078(10) 0.013(7) 0.168(17) -0.038(8) 0.062(11) -0.015(7) C73 0.042(8) 0.103(13) 0.069(8) 0.003(8) 0.033(6) 0.012(8) C74 0.18(2) 0.026(8) 0.060(8) 0.012(6) 0.061(11) 0.027(10) F71C 0.066(5) 0.067(6) 0.095(6) 0.038(5) -0.010(4) -0.038(5) F71D 0.140(10) 0.212(14) 0.044(5) 0.028(7) 0.044(6) -0.004(9) F72D 0.202(13) 0.146(11) 0.055(5) -0.021(6) 0.048(7) 0.054(9) F72C 0.151(11) 0.023(5) 0.213(14) -0.013(6) 0.053(10) 0.006(6) F73C 0.099(9) 0.094(9) 0.047(5) 0.014(6) 0.049(6) 0.018(7) F73D 0.22(2) 0.037(8) 0.204(19) 0.016(9) -0.149(17) 0.023(10) F74C 0.211(12) 0.059(5) 0.028(3) 0.000(3) 0.053(5) -0.001(6) F74D 0.212(12) 0.037(5) 0.045(4) 0.015(3) 0.014(6) -0.021(6) C1A 0.050(9) 0.049(10) 0.136(15) -0.026(9) 0.023(9) -0.011(8) C2A 0.038(8) 0.077(12) 0.092(11) 0.025(9) 0.007(7) -0.028(8) C3A 0.059(9) 0.049(9) 0.131(15) 0.005(9) 0.069(10) -0.009(7) C4A 0.042(8) 0.092(12) 0.055(7) 0.015(7) 0.026(6) -0.002(8) C5A 0.076(10) 0.076(10) 0.048(7) 0.011(7) 0.040(7) -0.005(8) C6A 0.053(8) 0.046(8) 0.088(10) 0.008(7) 0.035(7) 0.002(7) C7A 0.061(8) 0.087(11) 0.038(6) 0.011(6) 0.015(6) -0.014(8) C8A 0.140(15) 0.028(7) 0.048(7) -0.008(5) 0.040(9) -0.014(8) C9A 0.070(9) 0.031(7) 0.057(7) 0.004(6) -0.018(7) -0.015(7) C10A 0.061(9) 0.029(7) 0.088(10) 0.009(7) -0.006(8) 0.007(7) C11A 0.085(12) 0.065(11) 0.063(9) 0.013(7) -0.014(8) -0.004(9) C12A 0.034(7) 0.061(9) 0.072(9) 0.008(7) -0.007(6) -0.029(7) C13A 0.035(7) 0.087(11) 0.058(8) 0.001(7) -0.006(6) -0.036(8) C14A 0.028(7) 0.119(16) 0.121(15) 0.039(12) 0.032(8) 0.002(9) C15A 0.025(6) 0.117(13) 0.117(12) 0.037(10) 0.043(7) 0.002(8) C16A 0.055(9) 0.117(15) 0.087(10) 0.059(11) 0.052(8) 0.063(10) C17A 0.065(9) 0.088(12) 0.046(7) 0.011(7) 0.046(7) 0.028(8) C18A 0.127(14) 0.041(8) 0.039(6) 0.012(5) 0.040(8) 0.024(9) C19A 0.091(10) 0.030(7) 0.023(5) -0.004(4) 0.016(5) -0.002(6) C20A 0.085(9) 0.033(7) 0.022(5) 0.010(4) 0.016(5) 0.014(6) C21A 0.108(11) 0.020(6) 0.034(5) -0.003(4) 0.040(6) -0.003(6) C22A 0.093(10) 0.042(7) 0.043(6) -0.004(5) 0.040(7) -0.004(7) C23A 0.085(10) 0.043(8) 0.051(7) -0.002(5) 0.038(7) 0.001(7) C24A 0.051(7) 0.055(8) 0.028(5) 0.009(5) 0.009(4) -0.006(6) C25A 0.086(10) 0.040(8) 0.053(7) 0.008(6) 0.011(7) -0.009(7) C26A 0.19(2) 0.022(7) 0.057(8) -0.009(6) 0.047(11) 0.006(9) C27A 0.093(12) 0.043(9) 0.056(8) -0.014(6) -0.025(8) 0.017(8) C28A 0.20(3) 0.15(2) 0.031(8) 0.054(10) 0.020(11) 0.041(19) C29A 0.080(11) 0.054(9) 0.048(7) 0.025(6) -0.006(7) -0.024(8) C30A 0.054(8) 0.086(11) 0.040(6) -0.016(7) -0.020(6) -0.014(8) C31A 0.055(8) 0.059(9) 0.039(6) -0.003(6) -0.007(6) -0.002(7) C32A 0.029(6) 0.139(16) 0.038(6) 0.017(8) -0.010(5) 0.008(8) C33A 0.022(6) 0.086(10) 0.065(7) 0.018(7) -0.003(5) 0.033(6) C34A 0.056(8) 0.092(12) 0.055(7) 0.011(7) 0.018(6) 0.045(9) C35A 0.090(13) 0.125(17) 0.058(9) -0.007(10) 0.040(9) 0.046(12) C36A 0.136(17) 0.058(10) 0.057(9) 0.017(7) 0.035(10) 0.044(11) C37A 0.172(19) 0.039(9) 0.044(7) -0.001(6) 0.051(10) 0.033(10) C38A 0.157(17) 0.044(9) 0.029(6) -0.013(5) 0.036(8) -0.006(10) C39A 0.155(13) 0.043(8) 0.051(7) -0.035(6) 0.058(8) -0.019(8) C40A 0.070(9) 0.026(8) 0.069(8) -0.012(6) -0.004(7) -0.022(6) C41A 0.087(10) 0.049(9) 0.032(6) 0.006(5) 0.006(6) 0.004(7) C42A 0.184(18) 0.021(7) 0.031(6) 0.007(5) 0.014(8) -0.015(8) C43A 0.089(11) 0.043(8) 0.075(9) 0.029(7) 0.036(8) 0.000(7) C44A 0.054(9) 0.129(16) 0.059(8) 0.040(9) 0.028(7) 0.007(9) C45A 0.120(13) 0.074(11) 0.041(7) 0.014(6) 0.045(8) 0.036(10) C46A 0.108(12) 0.069(9) 0.029(6) -0.006(6) 0.033(6) 0.021(9) C47A 0.21(2) 0.026(8) 0.057(8) 0.019(6) 0.045(11) 0.022(10) C48A 0.165(18) 0.084(12) 0.021(6) 0.005(6) 0.018(8) 0.083(13) C49A 0.075(10) 0.074(10) 0.027(5) 0.015(6) 0.009(6) 0.031(8) C50A 0.068(8) 0.052(8) 0.022(5) 0.004(5) 0.007(5) -0.010(7) C51A 0.066(9) 0.080(10) 0.031(6) 0.020(6) 0.000(6) 0.012(8) C52A 0.055(8) 0.051(8) 0.039(6) 0.021(5) -0.004(5) 0.006(7) C53A 0.066(9) 0.054(8) 0.044(6) 0.000(6) 0.013(6) 0.017(7) C54A 0.051(8) 0.047(8) 0.081(10) -0.002(7) -0.002(7) 0.024(7) C55A 0.116(15) 0.080(13) 0.103(15) 0.041(11) 0.061(13) 0.044(13) C56A 0.37(4) 0.019(8) 0.024(6) -0.001(5) 0.038(13) -0.016(14) C57A 0.23(2) 0.020(7) 0.044(7) 0.004(5) 0.054(10) 0.010(10) C58A 0.136(16) 0.030(9) 0.073(10) 0.025(7) 0.004(10) -0.018(9) C59A 0.160(18) 0.050(10) 0.052(8) 0.015(7) 0.021(10) -0.034(11) C60A 0.106(13) 0.117(16) 0.054(9) 0.071(10) 0.022(8) 0.007(11) C61A 0.047(8) 0.078(11) 0.059(7) 0.046(7) 0.017(6) 0.013(7) C62A 0.049(9) 0.132(18) 0.099(12) 0.088(13) 0.039(9) 0.041(10) C63A 0.068(10) 0.082(12) 0.112(13) 0.066(10) 0.052(10) 0.052(9) C64A 0.053(8) 0.080(10) 0.036(6) -0.003(6) 0.028(5) 0.004(7) C65A 0.076(9) 0.050(8) 0.040(6) 0.016(5) 0.032(6) 0.000(7) C66A 0.064(9) 0.036(7) 0.043(6) -0.003(5) 0.003(6) 0.003(6) C67A 0.096(11) 0.029(7) 0.049(7) 0.011(5) 0.015(7) 0.008(7) C68A 0.116(14) 0.064(10) 0.060(9) -0.029(7) 0.035(9) -0.004(9) C69A 0.094(12) 0.074(12) 0.060(9) 0.036(8) -0.005(8) -0.030(10) C70A 0.093(12) 0.043(9) 0.095(11) 0.042(8) 0.039(9) 0.013(8) C71A 0.069(10) 0.056(9) 0.087(10) 0.003(7) 0.033(8) -0.024(8) C72A 0.029(8) 0.31(4) 0.092(13) -0.081(19) 0.006(8) -0.015(15) C73A 0.107(11) 0.064(9) 0.049(7) 0.013(6) 0.021(7) -0.015(8) C74A 0.138(16) 0.076(12) 0.053(8) -0.032(8) 0.046(9) -0.035(11) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag F71A C71 1.41(3) . ? F71B C71 1.44(2) . ? F72A C72 1.206(17) . ? F72B C72 1.51(2) . ? F72E F73A 1.39(3) . ? F72E C72 1.84(3) . ? F73A F73G 1.23(3) . ? F73A C73 1.497(18) . ? F73B F73G 1.28(3) . ? F73B C73 1.347(15) . ? F73G C73 1.18(3) . ? F74A C74 1.385(17) . ? F74B C74 1.42(2) . ? C1 C9 1.36(2) . ? C1 C2 1.37(2) . ? C1 C6 1.48(2) . ? C2 C3 1.39(2) . ? C2 C12 1.53(2) . ? C3 C4 1.44(2) . ? C3 C15 1.483(19) . ? C4 C17 1.34(2) . ? C4 C5 1.352(19) . ? C5 C6 1.440(19) . ? C5 C20 1.452(19) . ? C6 C7 1.543(18) . ? C7 C8 1.539(17) . ? C7 C71 1.568(19) . ? C7 C22 1.574(19) . ? C8 C25 1.34(2) . ? C8 C9 1.45(2) . ? C9 C10 1.39(2) . ? C10 C27 1.42(2) . ? C10 C11 1.45(2) . ? C11 C29 1.47(2) . ? C11 C12 1.48(2) . ? C12 C13 1.36(2) . ? C13 C31 1.40(2) . ? C13 C14 1.50(3) . ? C14 C15 1.36(2) . ? C14 C33 1.40(2) . ? C15 C16 1.49(2) . ? C16 C35 1.42(2) . ? C16 C17 1.43(2) . ? C17 C18 1.42(3) . ? C18 C37 1.44(2) . ? C18 C19 1.45(2) . ? C19 C20 1.409(17) . ? C19 C39 1.439(18) . ? C20 C21 1.437(16) . ? C21 C41 1.378(18) . ? C21 C22 1.517(17) . ? C22 C23 1.513(16) . ? C22 C74 1.55(2) . ? C23 C24 1.382(15) . ? C23 C42 1.406(19) . ? C24 C25 1.404(18) . ? C24 C45 1.484(15) . ? C25 C26 1.540(16) . ? C26 C27 1.26(2) . ? C26 C46 1.41(2) . ? C27 C28 1.46(2) . ? C28 C48 1.30(3) . ? C28 C29 1.45(3) . ? C29 C30 1.41(2) . ? C30 C31 1.35(2) . ? C30 C50 1.480(19) . ? C31 C32 1.49(2) . ? C32 C52 1.32(2) . ? C32 C33 1.57(3) . ? C33 C34 1.36(2) . ? C34 C54 1.40(2) . ? C34 C35 1.46(2) . ? C35 C36 1.41(2) . ? C36 C37 1.24(2) . ? C36 C55 1.46(2) . ? C37 C38 1.54(2) . ? C38 C57 1.39(2) . ? C38 C39 1.513(19) . ? C39 C40 1.37(2) . ? C40 C41 1.33(2) . ? C40 C59 1.55(2) . ? C41 C42 1.51(2) . ? C42 C43 1.406(19) . ? C43 C44 1.373(19) . ? C43 C60 1.42(2) . ? C44 C45 1.34(2) . ? C44 C62 1.44(2) . ? C45 C46 1.44(2) . ? C46 C47 1.409(17) . ? C47 C63 1.40(3) . ? C47 C48 1.50(3) . ? C48 C49 1.52(3) . ? C49 C50 1.36(2) . ? C49 C64 1.38(2) . ? C50 C51 1.47(2) . ? C51 C66 1.417(18) . ? C51 C52 1.467(19) . ? C52 C53 1.44(2) . ? C53 C67 1.37(2) . ? C53 C54 1.385(16) . ? C54 C55 1.51(2) . ? C55 C56 1.43(2) . ? C56 C57 1.33(3) . ? C56 C68 1.47(2) . ? C57 C58 1.35(3) . ? C58 C59 1.53(3) . ? C58 C69 1.57(3) . ? C59 C60 1.46(3) . ? C60 C61 1.35(2) . ? C61 C62 1.36(3) . ? C61 C70 1.45(2) . ? C62 C63 1.42(3) . ? C63 C64 1.46(2) . ? C64 C65 1.377(19) . ? C65 C66 1.358(17) . ? C65 C70 1.51(2) . ? C66 C67 1.52(2) . ? C67 C68 1.39(2) . ? C68 C69 1.53(2) . ? C69 C70 1.35(3) . ? C71 C72 1.49(2) . ? C72 C73 1.41(2) . ? C73 C74 1.55(2) . ? F71C C71A 1.366(16) . ? F71D C71A 1.339(19) . ? F72D C72A 1.51(2) . ? F72C C72A 1.48(3) . ? F72C F73E 1.70(3) . ? F72C F73F 1.77(2) . ? F73C F73F 1.45(2) . ? F73C C73A 1.508(18) . ? F73D C73A 1.22(2) . ? F74C C74A 1.371(16) . ? F74D C74A 1.45(2) . ? C1A C9A 1.32(2) . ? C1A C2A 1.46(2) . ? C1A C6A 1.49(2) . ? C2A C3A 1.41(2) . ? C2A C12A 1.42(2) . ? C3A C4A 1.37(2) . ? C3A C15A 1.38(2) . ? C4A C5A 1.38(2) . ? C4A C17A 1.48(2) . ? C5A C6A 1.41(2) . ? C5A C20A 1.491(19) . ? C6A C7A 1.50(2) . ? C7A C8A 1.551(18) . ? C7A C22A 1.59(2) . ? C7A C71A 1.654(19) . ? C8A C25A 1.38(2) . ? C8A C9A 1.39(2) . ? C9A C10A 1.43(2) . ? C10A C27A 1.41(2) . ? C10A C11A 1.50(2) . ? C11A C12A 1.39(2) . ? C11A C29A 1.50(2) . ? C12A C13A 1.44(2) . ? C13A C31A 1.368(19) . ? C13A C14A 1.48(3) . ? C14A C15A 1.37(3) . ? C14A C33A 1.52(2) . ? C15A C16A 1.43(3) . ? C16A C35A 1.44(3) . ? C16A C17A 1.51(2) . ? C17A C18A 1.34(2) . ? C18A C19A 1.45(2) . ? C18A C37A 1.46(2) . ? C19A C39A 1.37(2) . ? C19A C20A 1.484(17) . ? C20A C21A 1.420(19) . ? C21A C41A 1.436(19) . ? C21A C22A 1.557(17) . ? C22A C74A 1.49(2) . ? C22A C23A 1.530(16) . ? C23A C24A 1.406(17) . ? C23A C42A 1.438(19) . ? C24A C25A 1.431(18) . ? C24A C45A 1.450(16) . ? C25A C26A 1.476(19) . ? C26A C27A 1.36(3) . ? C26A C46A 1.42(2) . ? C27A C28A 1.45(2) . ? C28A C48A 1.30(3) . ? C28A C29A 1.40(3) . ? C29A C30A 1.54(2) . ? C30A C50A 1.393(19) . ? C30A C31A 1.41(2) . ? C31A C32A 1.48(2) . ? C32A C52A 1.321(19) . ? C32A C33A 1.42(2) . ? C33A C34A 1.45(2) . ? C34A C54A 1.42(2) . ? C34A C35A 1.47(2) . ? C35A C36A 1.34(3) . ? C36A C37A 1.38(2) . ? C36A C55A 1.45(2) . ? C37A C38A 1.37(2) . ? C38A C57A 1.46(2) . ? C38A C39A 1.54(2) . ? C39A C40A 1.39(2) . ? C40A C41A 1.347(19) . ? C40A C59A 1.55(2) . ? C41A C42A 1.45(2) . ? C42A C43A 1.311(19) . ? C43A C44A 1.43(2) . ? C43A C60A 1.50(2) . ? C44A C45A 1.40(2) . ? C44A C62A 1.413(19) . ? C45A C46A 1.45(2) . ? C46A C47A 1.383(18) . ? C47A C63A 1.41(3) . ? C47A C48A 1.52(3) . ? C48A C49A 1.45(2) . ? C49A C50A 1.344(19) . ? C49A C64A 1.38(2) . ? C50A C51A 1.52(2) . ? C51A C66A 1.379(19) . ? C51A C52A 1.42(2) . ? C52A C53A 1.430(18) . ? C53A C54A 1.42(2) . ? C53A C67A 1.50(2) . ? C54A C55A 1.40(3) . ? C55A C56A 1.42(3) . ? C56A C68A 1.48(3) . ? C56A C57A 1.49(3) . ? C57A C58A 1.39(3) . ? C58A C59A 1.44(2) . ? C58A C69A 1.45(2) . ? C59A C60A 1.37(3) . ? C60A C61A 1.39(2) . ? C61A C70A 1.395(19) . ? C61A C62A 1.43(3) . ? C62A C63A 1.37(3) . ? C63A C64A 1.445(19) . ? C64A C65A 1.410(19) . ? C65A C66A 1.366(18) . ? C65A C70A 1.49(2) . ? C66A C67A 1.441(17) . ? C67A C68A 1.30(2) . ? C68A C69A 1.52(3) . ? C69A C70A 1.43(2) . ? C71A C72A 1.33(3) . ? C72A C73A 1.40(2) . ? C73A C74A 1.54(2) . ? 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 F73A F72E C72 83.1(13) . . ? F73G F73A F72E 132.6(18) . . ? F73G F73A C73 50.2(14) . . ? F72E F73A C73 97.2(13) . . ? F73G F73B C73 53.3(14) . . ? C73 F73G F73A 77(2) . . ? C73 F73G F73B 66.1(18) . . ? F73A F73G F73B 137(3) . . ? C9 C1 C2 130.7(18) . . ? C9 C1 C6 106.2(13) . . ? C2 C1 C6 115.3(16) . . ? C1 C2 C3 123.5(17) . . ? C1 C2 C12 116.4(16) . . ? C3 C2 C12 114.8(13) . . ? C2 C3 C4 120.5(14) . . ? C2 C3 C15 118.9(16) . . ? C4 C3 C15 111.5(17) . . ? C17 C4 C5 127.7(17) . . ? C17 C4 C3 104.2(16) . . ? C5 C4 C3 118.1(16) . . ? C4 C5 C6 121.0(14) . . ? C4 C5 C20 117.4(13) . . ? C6 C5 C20 114.6(11) . . ? C5 C6 C1 119.8(12) . . ? C5 C6 C7 126.4(13) . . ? C1 C6 C7 110.6(12) . . ? C8 C7 C6 98.9(11) . . ? C8 C7 C71 109.8(12) . . ? C6 C7 C71 109.2(11) . . ? C8 C7 C22 114.0(10) . . ? C6 C7 C22 114.2(11) . . ? C71 C7 C22 110.2(13) . . ? C25 C8 C9 118.7(12) . . ? C25 C8 C7 123.5(12) . . ? C9 C8 C7 108.6(13) . . ? C1 C9 C10 117.7(16) . . ? C1 C9 C8 112.9(14) . . ? C10 C9 C8 122.2(14) . . ? C9 C10 C27 115.8(14) . . ? C9 C10 C11 117.1(17) . . ? C27 C10 C11 111.9(15) . . ? C10 C11 C29 105.6(15) . . ? C10 C11 C12 125.4(17) . . ? C29 C11 C12 125.3(14) . . ? C13 C12 C11 113.1(16) . . ? C13 C12 C2 125.7(16) . . ? C11 C12 C2 111.5(13) . . ? C12 C13 C31 124.3(18) . . ? C12 C13 C14 117.0(16) . . ? C31 C13 C14 108.1(14) . . ? C15 C14 C33 118.7(19) . . ? C15 C14 C13 117.9(14) . . ? C33 C14 C13 114.0(15) . . ? C14 C15 C3 124.8(17) . . ? C14 C15 C16 118.6(13) . . ? C3 C15 C16 103.2(14) . . ? C35 C16 C17 120.7(19) . . ? C35 C16 C15 121.6(14) . . ? C17 C16 C15 105.0(14) . . ? C4 C17 C18 117.1(15) . . ? C4 C17 C16 116(2) . . ? C18 C17 C16 116.4(17) . . ? C17 C18 C37 114.4(17) . . ? C17 C18 C19 119.2(15) . . ? C37 C18 C19 114(2) . . ? C20 C19 C39 119.5(11) . . ? C20 C19 C18 120.0(15) . . ? C39 C19 C18 110.3(13) . . ? C19 C20 C21 115.6(12) . . ? C19 C20 C5 118.4(11) . . ? C21 C20 C5 120.9(11) . . ? C41 C21 C20 117.9(11) . . ? C41 C21 C22 111.0(11) . . ? C20 C21 C22 125.8(12) . . ? C23 C22 C21 100.5(10) . . ? C23 C22 C74 107.4(12) . . ? C21 C22 C74 106.6(10) . . ? C23 C22 C7 114.0(10) . . ? C21 C22 C7 112.7(11) . . ? C74 C22 C7 114.6(12) . . ? C24 C23 C42 120.3(11) . . ? C24 C23 C22 123.5(12) . . ? C42 C23 C22 110.7(10) . . ? C23 C24 C25 120.1(12) . . ? C23 C24 C45 116.8(12) . . ? C25 C24 C45 108.5(10) . . ? C8 C25 C24 122.4(11) . . ? C8 C25 C26 118.0(15) . . ? C24 C25 C26 108.4(12) . . ? C27 C26 C46 128.0(14) . . ? C27 C26 C25 119.0(16) . . ? C46 C26 C25 104.5(15) . . ? C26 C27 C10 125.2(14) . . ? C26 C27 C28 116(2) . . ? C10 C27 C28 105.0(16) . . ? C48 C28 C29 113.0(17) . . ? C48 C28 C27 124(2) . . ? C29 C28 C27 110.5(19) . . ? C30 C29 C28 128.0(18) . . ? C30 C29 C11 110.0(14) . . ? C28 C29 C11 106.3(13) . . ? C31 C30 C29 125.5(15) . . ? C31 C30 C50 115.7(14) . . ? C29 C30 C50 114.7(15) . . ? C30 C31 C13 119.1(15) . . ? C30 C31 C32 124.8(15) . . ? C13 C31 C32 107.1(15) . . ? C52 C32 C31 119.7(17) . . ? C52 C32 C33 117.3(17) . . ? C31 C32 C33 109.7(14) . . ? C34 C33 C14 125.5(15) . . ? C34 C33 C32 120.0(14) . . ? C14 C33 C32 101.0(18) . . ? C33 C34 C54 118.6(14) . . ? C33 C34 C35 118.8(14) . . ? C54 C34 C35 110.4(15) . . ? C36 C35 C16 122.3(15) . . ? C36 C35 C34 109.4(13) . . ? C16 C35 C34 116.5(17) . . ? C37 C36 C35 112.9(17) . . ? C37 C36 C55 129.4(18) . . ? C35 C36 C55 106.3(16) . . ? C36 C37 C18 133(2) . . ? C36 C37 C38 115.6(15) . . ? C18 C37 C38 100.1(14) . . ? C57 C38 C39 118.0(17) . . ? C57 C38 C37 116.0(16) . . ? C39 C38 C37 112.5(13) . . ? C40 C39 C19 121.0(11) . . ? C40 C39 C38 123.5(12) . . ? C19 C39 C38 103.1(13) . . ? C41 C40 C39 116.6(14) . . ? C41 C40 C59 119.9(16) . . ? C39 C40 C59 117.3(15) . . ? C40 C41 C21 125.8(16) . . ? C40 C41 C42 121.7(13) . . ? C21 C41 C42 108.3(11) . . ? C43 C42 C23 120.0(11) . . ? C43 C42 C41 118.2(12) . . ? C23 C42 C41 106.1(11) . . ? C44 C43 C42 120.8(14) . . ? C44 C43 C60 109.7(14) . . ? C42 C43 C60 121.1(13) . . ? C45 C44 C43 120.0(13) . . ? C45 C44 C62 129.0(17) . . ? C43 C44 C62 102.9(18) . . ? C44 C45 C46 117.3(13) . . ? C44 C45 C24 121.7(11) . . ? C46 C45 C24 106.3(13) . . ? C47 C46 C26 115.6(17) . . ? C47 C46 C45 117.9(16) . . ? C26 C46 C45 112.1(11) . . ? C63 C47 C46 121.4(17) . . ? C63 C47 C48 106.3(14) . . ? C46 C47 C48 119(2) . . ? C28 C48 C47 117.2(17) . . ? C28 C48 C49 125(2) . . ? C47 C48 C49 106.6(19) . . ? C50 C49 C64 128.7(14) . . ? C50 C49 C48 118.8(17) . . ? C64 C49 C48 106.6(17) . . ? C49 C50 C51 110.1(13) . . ? C49 C50 C30 119.2(13) . . ? C51 C50 C30 120.1(13) . . ? C66 C51 C52 112.0(13) . . ? C66 C51 C50 121.8(12) . . ? C52 C51 C50 118.2(13) . . ? C32 C52 C53 121.4(14) . . ? C32 C52 C51 120.9(16) . . ? C53 C52 C51 107.2(12) . . ? C67 C53 C54 119.8(13) . . ? C67 C53 C52 106.1(12) . . ? C54 C53 C52 119.9(13) . . ? C53 C54 C34 122.4(16) . . ? C53 C54 C55 115.5(13) . . ? C34 C54 C55 104.9(12) . . ? C56 C55 C36 114.0(14) . . ? C56 C55 C54 124.8(11) . . ? C36 C55 C54 109.1(17) . . ? C57 C56 C55 119.7(16) . . ? C57 C56 C68 112.3(17) . . ? C55 C56 C68 114.2(13) . . ? C56 C57 C58 107.4(16) . . ? C56 C57 C38 125(2) . . ? C58 C57 C38 123.0(19) . . ? C57 C58 C59 121.9(19) . . ? C57 C58 C69 114.7(19) . . ? C59 C58 C69 110(2) . . ? C60 C59 C58 119.4(17) . . ? C60 C59 C40 116.4(14) . . ? C58 C59 C40 116(2) . . ? C61 C60 C43 108.7(18) . . ? C61 C60 C59 121.0(15) . . ? C43 C60 C59 121.2(12) . . ? C60 C61 C62 106.9(16) . . ? C60 C61 C70 125.5(18) . . ? C62 C61 C70 116.8(16) . . ? C61 C62 C63 125.1(17) . . ? C61 C62 C44 111.8(19) . . ? C63 C62 C44 111.4(19) . . ? C47 C63 C62 122.9(14) . . ? C47 C63 C64 110.2(16) . . ? C62 C63 C64 117.3(17) . . ? C65 C64 C49 119.0(13) . . ? C65 C64 C63 122.3(14) . . ? C49 C64 C63 110.1(14) . . ? C66 C65 C64 118.2(13) . . ? C66 C65 C70 116.3(12) . . ? C64 C65 C70 116.5(13) . . ? C65 C66 C51 121.3(13) . . ? C65 C66 C67 128.0(12) . . ? C51 C66 C67 100.5(11) . . ? C53 C67 C68 126.8(15) . . ? C53 C67 C66 113.8(12) . . ? C68 C67 C66 113.5(13) . . ? C67 C68 C56 118.4(15) . . ? C67 C68 C69 119.3(15) . . ? C56 C68 C69 107.9(14) . . ? C70 C69 C68 124.0(15) . . ? C70 C69 C58 127.1(16) . . ? C68 C69 C58 96.4(17) . . ? C69 C70 C61 113.9(16) . . ? C69 C70 C65 118.4(15) . . ? C61 C70 C65 121.6(15) . . ? F71A C71 F71B 102.4(17) . . ? F71A C71 C72 110.3(13) . . ? F71B C71 C72 108.1(14) . . ? F71A C71 C7 108.7(12) . . ? F71B C71 C7 103.7(13) . . ? C72 C71 C7 121.8(18) . . ? F72A C72 C73 127.6(17) . . ? F72A C72 C71 111.1(16) . . ? C73 C72 C71 114.1(14) . . ? F72A C72 F72B 95.0(13) . . ? C73 C72 F72B 97.1(13) . . ? C71 C72 F72B 105.6(14) . . ? F72A C72 F72E 69.1(15) . . ? C73 C72 F72E 82.6(14) . . ? C71 C72 F72E 94.0(13) . . ? F72B C72 F72E 158.5(12) . . ? F73G C73 F73B 60.6(17) . . ? F73G C73 C72 128(2) . . ? F73B C73 C72 108.8(15) . . ? F73G C73 F73A 53.0(17) . . ? F73B C73 F73A 110.3(16) . . ? C72 C73 F73A 96.4(14) . . ? F73G C73 C74 113(2) . . ? F73B C73 C74 112.9(14) . . ? C72 C73 C74 117.2(15) . . ? F73A C73 C74 110.1(12) . . ? F74A C74 F74B 113.6(14) . . ? F74A C74 C73 103.9(13) . . ? F74B C74 C73 106.4(14) . . ? F74A C74 C22 107.9(14) . . ? F74B C74 C22 112.8(13) . . ? C73 C74 C22 111.9(13) . . ? C72A F72C F73E 96.6(14) . . ? C72A F72C F73F 75.4(12) . . ? F73E F72C F73F 132.0(14) . . ? F73F F73C C73A 99.0(12) . . ? F73C F73F F72C 103.7(12) . . ? C9A C1A C2A 131.4(17) . . ? C9A C1A C6A 106.1(13) . . ? C2A C1A C6A 117.3(14) . . ? C3A C2A C12A 118.8(15) . . ? C3A C2A C1A 119.4(15) . . ? C12A C2A C1A 113.9(16) . . ? C4A C3A C15A 110.7(16) . . ? C4A C3A C2A 121.3(15) . . ? C15A C3A C2A 120.7(18) . . ? C3A C4A C5A 120.7(15) . . ? C3A C4A C17A 109.8(13) . . ? C5A C4A C17A 121.9(14) . . ? C4A C5A C6A 121.6(15) . . ? C4A C5A C20A 118.0(13) . . ? C6A C5A C20A 116.4(12) . . ? C5A C6A C1A 117.1(13) . . ? C5A C6A C7A 127.0(14) . . ? C1A C6A C7A 109.2(12) . . ? C6A C7A C8A 100.5(11) . . ? C6A C7A C22A 116.4(13) . . ? C8A C7A C22A 116.7(11) . . ? C6A C7A C71A 103.4(10) . . ? C8A C7A C71A 108.8(12) . . ? C22A C7A C71A 109.8(10) . . ? C25A C8A C9A 121.3(13) . . ? C25A C8A C7A 121.1(14) . . ? C9A C8A C7A 107.0(13) . . ? C1A C9A C8A 115.8(13) . . ? C1A C9A C10A 116.3(14) . . ? C8A C9A C10A 118.8(15) . . ? C27A C10A C9A 120.5(13) . . ? C27A C10A C11A 111.2(14) . . ? C9A C10A C11A 114.5(14) . . ? C12A C11A C10A 126.1(14) . . ? C12A C11A C29A 124.3(14) . . ? C10A C11A C29A 101.4(15) . . ? C11A C12A C2A 117.2(13) . . ? C11A C12A C13A 112.4(14) . . ? C2A C12A C13A 121.9(15) . . ? C31A C13A C12A 125.8(16) . . ? C31A C13A C14A 111.7(14) . . ? C12A C13A C14A 114.7(14) . . ? C15A C14A C13A 121.7(16) . . ? C15A C14A C33A 121.7(19) . . ? C13A C14A C33A 103.0(14) . . ? C14A C15A C3A 121(2) . . ? C14A C15A C16A 115.4(16) . . ? C3A C15A C16A 108.7(16) . . ? C15A C16A C35A 129.5(15) . . ? C15A C16A C17A 107.6(14) . . ? C35A C16A C17A 115.3(18) . . ? C18A C17A C4A 120.6(12) . . ? C18A C17A C16A 121.2(14) . . ? C4A C17A C16A 102.8(14) . . ? C17A C18A C19A 121.7(12) . . ? C17A C18A C37A 118.5(15) . . ? C19A C18A C37A 107.4(16) . . ? C39A C19A C18A 112.1(13) . . ? C39A C19A C20A 121.3(13) . . ? C18A C19A C20A 118.3(12) . . ? C21A C20A C19A 112.7(12) . . ? C21A C20A C5A 120.8(11) . . ? C19A C20A C5A 118.8(11) . . ? C20A C21A C41A 120.3(11) . . ? C20A C21A C22A 124.0(12) . . ? C41A C21A C22A 109.0(11) . . ? C74A C22A C23A 109.2(13) . . ? C74A C22A C21A 106.0(10) . . ? C23A C22A C21A 101.3(9) . . ? C74A C22A C7A 113.2(11) . . ? C23A C22A C7A 114.1(10) . . ? C21A C22A C7A 112.1(12) . . ? C24A C23A C42A 121.5(11) . . ? C24A C23A C22A 121.8(12) . . ? C42A C23A C22A 109.4(12) . . ? C23A C24A C25A 121.9(12) . . ? C23A C24A C45A 115.7(12) . . ? C25A C24A C45A 106.7(11) . . ? C8A C25A C24A 122.3(13) . . ? C8A C25A C26A 119.0(16) . . ? C24A C25A C26A 109.0(13) . . ? C27A C26A C46A 120.2(15) . . ? C27A C26A C25A 119.7(18) . . ? C46A C26A C25A 107.1(15) . . ? C26A C27A C10A 120.0(14) . . ? C26A C27A C28A 118(2) . . ? C10A C27A C28A 107.6(16) . . ? C48A C28A C29A 119.8(18) . . ? C48A C28A C27A 124(2) . . ? C29A C28A C27A 108(2) . . ? C28A C29A C11A 111.2(13) . . ? C28A C29A C30A 122.2(15) . . ? C11A C29A C30A 118.3(15) . . ? C50A C30A C31A 126.8(14) . . ? C50A C30A C29A 112.8(13) . . ? C31A C30A C29A 111.3(14) . . ? C13A C31A C30A 125.5(14) . . ? C13A C31A C32A 108.5(13) . . ? C30A C31A C32A 114.6(13) . . ? C52A C32A C33A 121.6(17) . . ? C52A C32A C31A 121.5(14) . . ? C33A C32A C31A 107.8(13) . . ? C32A C33A C34A 120.8(14) . . ? C32A C33A C14A 108.9(15) . . ? C34A C33A C14A 119.6(14) . . ? C54A C34A C33A 116.3(12) . . ? C54A C34A C35A 108.6(15) . . ? C33A C34A C35A 119.8(16) . . ? C36A C35A C16A 122.2(16) . . ? C36A C35A C34A 111.6(16) . . ? C16A C35A C34A 113.8(19) . . ? C35A C36A C37A 121.2(17) . . ? C35A C36A C55A 102.3(17) . . ? C37A C36A C55A 121(2) . . ? C38A C37A C36A 121.7(16) . . ? C38A C37A C18A 106.1(15) . . ? C36A C37A C18A 121(2) . . ? C37A C38A C57A 124.0(16) . . ? C37A C38A C39A 111.6(14) . . ? C57A C38A C39A 115.1(17) . . ? C19A C39A C40A 121.8(13) . . ? C19A C39A C38A 102.6(16) . . ? C40A C39A C38A 121.3(13) . . ? C41A C40A C39A 118.2(14) . . ? C41A C40A C59A 115.1(14) . . ? C39A C40A C59A 120.4(14) . . ? C40A C41A C21A 121.7(14) . . ? C40A C41A C42A 125.6(13) . . ? C21A C41A C42A 109.1(12) . . ? C43A C42A C23A 120.1(13) . . ? C43A C42A C41A 116.7(12) . . ? C23A C42A C41A 108.9(15) . . ? C42A C43A C44A 123.1(13) . . ? C42A C43A C60A 123.6(15) . . ? C44A C43A C60A 106.1(13) . . ? C45A C44A C62A 123.8(18) . . ? C45A C44A C43A 117.1(11) . . ? C62A C44A C43A 109.5(19) . . ? C44A C45A C24A 122.6(12) . . ? C44A C45A C46A 116.6(12) . . ? C24A C45A C46A 108.9(14) . . ? C47A C46A C26A 122.5(17) . . ? C47A C46A C45A 118.1(15) . . ? C26A C46A C45A 108.1(11) . . ? C46A C47A C63A 123.6(17) . . ? C46A C47A C48A 116.1(18) . . ? C63A C47A C48A 105.3(14) . . ? C28A C48A C49A 119.3(18) . . ? C28A C48A C47A 119.2(15) . . ? C49A C48A C47A 107.2(17) . . ? C50A C49A C64A 123.7(14) . . ? C50A C49A C48A 123.1(16) . . ? C64A C49A C48A 107.8(14) . . ? C49A C50A C30A 121.8(13) . . ? C49A C50A C51A 117.5(13) . . ? C30A C50A C51A 114.5(13) . . ? C66A C51A C52A 118.3(13) . . ? C66A C51A C50A 115.3(12) . . ? C52A C51A C50A 118.1(13) . . ? C32A C52A C51A 123.4(14) . . ? C32A C52A C53A 120.9(14) . . ? C51A C52A C53A 101.0(12) . . ? C54A C53A C52A 119.2(14) . . ? C54A C53A C67A 118.5(12) . . ? C52A C53A C67A 110.3(11) . . ? C55A C54A C53A 121.9(14) . . ? C55A C54A C34A 101.6(15) . . ? C53A C54A C34A 121.2(14) . . ? C54A C55A C56A 119.7(16) . . ? C54A C55A C36A 116(2) . . ? C56A C55A C36A 115.7(19) . . ? C55A C56A C68A 115.9(18) . . ? C55A C56A C57A 124.8(18) . . ? C68A C56A C57A 104(2) . . ? C58A C57A C38A 123.3(14) . . ? C58A C57A C56A 110.7(15) . . ? C38A C57A C56A 112(2) . . ? C57A C58A C59A 122.5(16) . . ? C57A C58A C69A 111.3(15) . . ? C59A C58A C69A 119.2(18) . . ? C60A C59A C58A 113.9(15) . . ? C60A C59A C40A 119.9(13) . . ? C58A C59A C40A 116.2(19) . . ? C59A C60A C61A 124.6(16) . . ? C59A C60A C43A 117.6(12) . . ? C61A C60A C43A 105.9(18) . . ? C60A C61A C70A 125.5(17) . . ? C60A C61A C62A 111.3(14) . . ? C70A C61A C62A 116.6(15) . . ? C63A C62A C44A 119(2) . . ? C63A C62A C61A 124.0(13) . . ? C44A C62A C61A 106.9(19) . . ? C62A C63A C47A 118.9(15) . . ? C62A C63A C64A 117.5(16) . . ? C47A C63A C64A 109.4(17) . . ? C49A C64A C65A 119.6(12) . . ? C49A C64A C63A 110.2(14) . . ? C65A C64A C63A 122.8(14) . . ? C66A C65A C64A 117.5(13) . . ? C66A C65A C70A 120.4(12) . . ? C64A C65A C70A 114.7(12) . . ? C65A C66A C51A 125.2(12) . . ? C65A C66A C67A 122.1(12) . . ? C51A C66A C67A 103.9(13) . . ? C68A C67A C66A 121.6(14) . . ? C68A C67A C53A 117.3(13) . . ? C66A C67A C53A 106.4(12) . . ? C67A C68A C56A 126(2) . . ? C67A C68A C69A 118.2(14) . . ? C56A C68A C69A 109.4(17) . . ? C70A C69A C58A 125.3(15) . . ? C70A C69A C68A 122.0(14) . . ? C58A C69A C68A 104.4(17) . . ? C61A C70A C69A 110.3(15) . . ? C61A C70A C65A 122.5(14) . . ? C69A C70A C65A 114.5(14) . . ? C72A C71A F71D 101.7(15) . . ? C72A C71A F71C 119.5(18) . . ? F71D C71A F71C 108.7(13) . . ? C72A C71A C7A 112.9(16) . . ? F71D C71A C7A 107.1(13) . . ? F71C C71A C7A 106.2(11) . . ? C71A C72A C73A 134(3) . . ? C71A C72A F72C 110.5(17) . . ? C73A C72A F72C 107.6(18) . . ? C71A C72A F72D 111.7(14) . . ? C73A C72A F72D 96.6(13) . . ? F72C C72A F72D 85(2) . . ? F73D C73A C72A 127(2) . . ? F73D C73A F73C 101.3(19) . . ? C72A C73A F73C 100.6(13) . . ? F73D C73A C74A 115.8(15) . . ? C72A C73A C74A 102(2) . . ? F73C C73A C74A 107.4(11) . . ? F74C C74A F74D 106.9(11) . . ? F74C C74A C22A 113.3(15) . . ? F74D C74A C22A 110.2(12) . . ? F74C C74A C73A 104.2(12) . . ? F74D C74A C73A 104.7(15) . . ? C22A C74A C73A 116.8(12) . . ? _diffrn_measured_fraction_theta_max 0.779 _diffrn_reflns_theta_full 32.60 _diffrn_measured_fraction_theta_full 0.940 _refine_diff_density_max 0.676 _refine_diff_density_min -0.538 _refine_diff_density_rms 0.024 # Attachment '- XC4FP4P3.CIF' data_xc4fp4p3 _database_code_depnum_ccdc_archive 'CCDC 746553' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C94 F48' _chemical_formula_weight 2040.94 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 12.0650(10) _cell_length_b 16.4140(10) _cell_length_c 16.4400(10) _cell_angle_alpha 92.965(3) _cell_angle_beta 95.770(3) _cell_angle_gamma 101.288(3) _cell_volume 3168.0(4) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 24300 _cell_measurement_theta_min 5 _cell_measurement_theta_max 32 _exptl_crystal_description needle _exptl_crystal_colour yellow _exptl_crystal_size_max 0.06 _exptl_crystal_size_mid 0.01 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.140 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1992 _exptl_absorpt_coefficient_mu 0.224 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.90500 _diffrn_radiation_type synchrotron _diffrn_radiation_source 'BL14.2, PSF, BESSY, Berlin, Germany' _diffrn_radiation_monochromator Cu(113) _diffrn_measurement_device_type MAR225 _diffrn_measurement_method CCD _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 41930 _diffrn_reflns_av_R_equivalents 0.0481 _diffrn_reflns_av_sigmaI/netI 0.0434 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.46 _diffrn_reflns_theta_max 36.87 _reflns_number_total 12407 _reflns_number_gt 9149 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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. Three C4F8 cyclo groups are disordered. ; _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^)+(0.0800P)^2^+10.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens none _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12407 _refine_ls_number_parameters 1380 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.0877 _refine_ls_R_factor_gt 0.0700 _refine_ls_wR_factor_ref 0.1857 _refine_ls_wR_factor_gt 0.1766 _refine_ls_goodness_of_fit_ref 1.029 _refine_ls_restrained_S_all 1.029 _refine_ls_shift/su_max 0.025 _refine_ls_shift/su_mean 0.001 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 F71A F 0.9160(2) -0.01438(14) 0.85513(13) 0.0346(6) Uani 1 1 d . . . F71B F 0.9540(2) -0.01543(15) 0.72906(15) 0.0365(6) Uani 1 1 d . . . F72B F 0.8470(2) -0.15855(14) 0.77829(16) 0.0385(6) Uani 1 1 d . . . F72A F 0.7643(2) -0.11136(15) 0.67053(14) 0.0374(6) Uani 1 1 d . . . F73A F 0.6935(2) -0.09522(15) 0.87138(14) 0.0280(7) Uani 0.880(6) 1 d P . . F73B F 0.6409(2) -0.20569(14) 0.78353(17) 0.0396(6) Uani 1 1 d . . . F73C F 0.6846(16) -0.1280(13) 0.6636(14) 0.038(6) Uani 0.120(6) 1 d PU . . F74A F 0.4842(2) -0.11977(15) 0.80052(16) 0.0395(6) Uani 1 1 d . . . F74B F 0.5314(2) -0.13059(14) 0.67845(14) 0.0386(6) Uani 1 1 d . . . F75A F 1.09851(18) 0.20755(17) 0.58807(16) 0.0383(6) Uani 1 1 d . . . F75B F 1.0365(2) 0.07894(16) 0.61388(14) 0.0364(6) Uani 1 1 d . . . F76A F 0.8948(2) 0.04686(16) 0.47952(14) 0.0356(6) Uani 1 1 d . . . F76B F 1.0677(2) 0.10574(19) 0.46058(15) 0.0433(7) Uani 1 1 d . . . F77A F 0.9883(2) 0.25657(18) 0.44768(16) 0.0429(6) Uani 1 1 d . . . F77B F 0.9420(2) 0.1535(2) 0.35329(15) 0.0457(7) Uani 1 1 d . . . F78A F 0.7352(2) 0.11452(15) 0.38397(13) 0.0337(5) Uani 1 1 d . . . F78B F 0.7882(2) 0.24710(16) 0.37173(14) 0.0353(5) Uani 1 1 d . . . F79A F 0.4012(3) -0.03636(18) 0.88983(19) 0.0307(8) Uani 0.803(7) 1 d P . . F79B F 0.4259(2) 0.05843(17) 0.98620(14) 0.0374(6) Uani 1 1 d . . . F79C F 0.319(3) -0.0337(17) 0.8695(13) 0.116(12) Uani 0.197(7) 1 d P . . F80A F 0.2013(3) -0.0167(2) 0.83973(19) 0.0598(8) Uani 1 1 d . . . F80B F 0.2196(3) -0.0127(2) 0.97342(19) 0.0559(8) Uani 1 1 d . . . F81A F 0.1491(3) 0.1186(2) 0.8403(2) 0.0478(11) Uani 0.803(7) 1 d P . . F81B F 0.1430(3) 0.1154(2) 0.9711(2) 0.0500(11) Uani 0.803(7) 1 d P . . F81C F 0.1808(16) 0.0562(11) 0.8410(12) 0.071(6) Uani 0.197(7) 1 d P . . F81D F 0.1929(16) 0.0532(11) 0.9713(11) 0.066(5) Uani 0.197(7) 1 d P . . F82A F 0.3551(2) 0.19480(17) 1.00095(14) 0.0413(6) Uani 1 1 d . . . F82B F 0.2623(4) 0.2574(3) 0.9183(3) 0.0428(10) Uani 0.803(7) 1 d P . . F82C F 0.214(2) 0.215(3) 0.8945(14) 0.095(12) Uani 0.197(7) 1 d P . . F83A F 0.7162(2) 0.20974(16) 1.09602(14) 0.0378(6) Uani 1 1 d . . . F83B F 0.8065(2) 0.33787(15) 1.11655(14) 0.0402(6) Uani 1 1 d . . . F84B F 0.9104(3) 0.15978(16) 1.06831(19) 0.0549(8) Uani 1 1 d . . . F84A F 0.9202(3) 0.2272(2) 1.18629(16) 0.0575(8) Uani 1 1 d . . . F85B F 1.0948(3) 0.2479(2) 1.0584(2) 0.0638(9) Uani 1 1 d . . . F85A F 1.0770(3) 0.3379(2) 1.15407(18) 0.0670(10) Uani 1 1 d . . . F86B F 1.1005(2) 0.38171(16) 0.98921(15) 0.0406(6) Uani 1 1 d . . . F86A F 0.9756(2) 0.42175(15) 1.05890(15) 0.0421(6) Uani 1 1 d . . . F87A F 0.59010(19) 0.45137(15) 0.42609(14) 0.0321(5) Uani 1 1 d . . . F87B F 0.7288(2) 0.39402(16) 0.39184(14) 0.0349(5) Uani 1 1 d . . . F88A F 0.8843(2) 0.50195(16) 0.48382(16) 0.0404(6) Uani 1 1 d . . . F88B F 0.7686(2) 0.55965(17) 0.40699(16) 0.0422(6) Uani 1 1 d . . . F89A F 0.6523(2) 0.57724(14) 0.54953(15) 0.0364(6) Uani 1 1 d . . . F89B F 0.8135(2) 0.65417(16) 0.53091(18) 0.0487(7) Uani 1 1 d . . . F90A F 0.7878(2) 0.62525(14) 0.68467(16) 0.0405(6) Uani 1 1 d . . . F90B F 0.9314(2) 0.58346(15) 0.63772(17) 0.0424(6) Uani 1 1 d . . . F91A F 0.2589(3) 0.3825(3) 0.8615(2) 0.0470(9) Uani 0.880(6) 1 d P . . F91B F 0.2713(3) 0.4343(2) 0.74765(18) 0.0668(10) Uani 1 1 d . . . F91C F 0.313(2) 0.4095(13) 0.8967(14) 0.027(5) Uani 0.120(6) 1 d P . . F92A F 0.4284(3) 0.4889(2) 0.93956(18) 0.0481(10) Uani 0.880(6) 1 d P . . F92B F 0.3020(3) 0.5450(2) 0.8669(2) 0.0644(10) Uani 1 1 d . . . F92C F 0.3845(16) 0.5382(12) 0.7425(14) 0.026(5) Uani 0.120(6) 1 d P . . F93A F 0.4860(3) 0.64198(17) 0.87401(19) 0.0569(8) Uani 1 1 d . . . F93B F 0.4557(4) 0.5746(2) 0.7519(2) 0.0502(11) Uani 0.880(6) 1 d P . . F93C F 0.498(2) 0.5331(19) 0.9494(17) 0.061(9) Uani 0.120(6) 1 d P . . F94A F 0.6522(3) 0.57528(17) 0.92522(17) 0.0524(8) Uani 1 1 d . . . F94B F 0.6663(3) 0.61772(16) 0.80444(19) 0.0559(8) Uani 1 1 d . . . C1 C 0.8229(3) 0.0655(2) 0.7667(2) 0.0192(7) Uani 1 1 d . . . C2 C 0.7588(3) 0.0657(2) 0.6823(2) 0.0198(7) Uani 1 1 d . . . C3 C 0.6443(3) 0.0295(2) 0.6740(2) 0.0185(7) Uani 1 1 d . . . C4 C 0.5740(3) 0.0045(2) 0.7450(2) 0.0198(7) Uani 1 1 d . . . C5 C 0.6271(3) 0.0592(2) 0.8218(2) 0.0186(7) Uani 1 1 d . . . C6 C 0.7454(3) 0.0790(2) 0.8330(2) 0.0192(7) Uani 1 1 d . . . C7 C 0.8050(3) 0.1419(2) 0.8920(2) 0.0189(7) Uani 1 1 d . . . C8 C 0.9108(3) 0.1816(2) 0.8645(2) 0.0210(7) Uani 1 1 d . . . C9 C 0.9164(3) 0.1435(2) 0.7848(2) 0.0213(7) Uani 1 1 d . . . C10 C 0.9591(3) 0.1921(2) 0.7248(2) 0.0227(8) Uani 1 1 d . . . C11 C 0.9169(3) 0.1749(2) 0.6328(2) 0.0221(7) Uani 1 1 d . . . C12 C 0.8022(3) 0.1157(2) 0.6202(2) 0.0206(7) Uani 1 1 d . . . C13 C 0.7290(3) 0.1278(2) 0.5533(2) 0.0206(7) Uani 1 1 d . . . C14 C 0.6138(3) 0.0890(2) 0.5445(2) 0.0209(7) Uani 1 1 d . . . C15 C 0.5717(3) 0.0398(2) 0.6049(2) 0.0201(7) Uani 1 1 d . . . C16 C 0.4587(3) 0.0387(2) 0.6273(2) 0.0197(7) Uani 1 1 d . . . C17 C 0.4603(3) 0.0279(2) 0.7133(2) 0.0202(7) Uani 1 1 d . . . C18 C 0.4019(3) 0.0736(2) 0.7594(2) 0.0208(7) Uani 1 1 d . . . C19 C 0.4364(3) 0.1011(2) 0.8504(2) 0.0224(7) Uani 1 1 d . . . C20 C 0.5649(3) 0.1054(2) 0.8686(2) 0.0189(7) Uani 1 1 d . . . C21 C 0.6261(3) 0.1698(2) 0.9241(2) 0.0204(7) Uani 1 1 d . . . C22 C 0.7444(3) 0.1853(2) 0.9393(2) 0.0209(7) Uani 1 1 d . . . C23 C 0.7916(3) 0.2727(2) 0.9808(2) 0.0240(8) Uani 1 1 d . . . C24 C 0.9060(3) 0.3184(2) 0.9490(2) 0.0258(8) Uani 1 1 d . . . C25 C 0.9523(3) 0.2658(2) 0.8847(2) 0.0235(8) Uani 1 1 d . . . C26 C 0.9916(3) 0.3161(2) 0.8218(2) 0.0244(8) Uani 1 1 d . . . C27 C 0.9947(3) 0.2798(2) 0.7435(2) 0.0228(7) Uani 1 1 d . . . C28 C 0.9593(3) 0.3220(2) 0.6731(2) 0.0239(7) Uani 1 1 d . . . C29 C 0.9026(3) 0.2627(2) 0.6099(2) 0.0225(7) Uani 1 1 d . . . C30 C 0.8166(3) 0.2792(2) 0.5555(2) 0.0224(7) Uani 1 1 d . . . C31 C 0.7458(3) 0.2048(2) 0.5023(2) 0.0222(7) Uani 1 1 d . . . C32 C 0.6215(3) 0.2149(2) 0.4848(2) 0.0216(7) Uani 1 1 d . . . C33 C 0.5469(3) 0.1412(2) 0.50216(19) 0.0204(7) Uani 1 1 d . . . C34 C 0.4377(3) 0.1404(2) 0.5237(2) 0.0226(7) Uani 1 1 d . . . C35 C 0.3934(3) 0.0886(2) 0.5871(2) 0.0220(7) Uani 1 1 d . . . C36 C 0.3320(3) 0.1354(2) 0.6358(2) 0.0222(7) Uani 1 1 d . . . C37 C 0.3404(3) 0.1302(2) 0.7206(2) 0.0220(7) Uani 1 1 d . . . C38 C 0.3459(3) 0.2022(2) 0.7747(2) 0.0233(7) Uani 1 1 d . . . C39 C 0.3968(3) 0.1904(2) 0.8608(2) 0.0232(7) Uani 1 1 d . . . C40 C 0.4925(3) 0.2649(2) 0.8898(2) 0.0227(7) Uani 1 1 d . . . C41 C 0.5894(3) 0.2497(2) 0.9353(2) 0.0215(7) Uani 1 1 d . . . C42 C 0.6874(3) 0.3116(2) 0.9571(2) 0.0233(8) Uani 1 1 d . . . C43 C 0.6945(3) 0.3878(2) 0.9240(2) 0.0251(8) Uani 1 1 d . . . C44 C 0.7989(3) 0.4305(2) 0.8958(2) 0.0267(8) Uani 1 1 d . . . C45 C 0.8925(3) 0.3942(2) 0.8992(2) 0.0267(8) Uani 1 1 d . . . C46 C 0.9554(3) 0.3953(2) 0.8313(2) 0.0257(8) Uani 1 1 d . . . C47 C 0.9247(3) 0.4365(2) 0.7627(2) 0.0266(8) Uani 1 1 d . . . C48 C 0.9261(3) 0.3977(2) 0.6827(2) 0.0246(8) Uani 1 1 d . . . C49 C 0.8359(3) 0.4139(2) 0.6289(2) 0.0246(8) Uani 1 1 d . . . C50 C 0.7823(3) 0.3569(2) 0.5655(2) 0.0221(7) Uani 1 1 d . . . C51 C 0.6707(3) 0.3727(2) 0.5233(2) 0.0237(8) Uani 1 1 d . . . C52 C 0.5885(3) 0.2899(2) 0.4936(2) 0.0215(7) Uani 1 1 d . . . C53 C 0.4789(3) 0.2910(2) 0.5204(2) 0.0216(7) Uani 1 1 d . . . C54 C 0.4030(3) 0.2185(2) 0.5330(2) 0.0218(7) Uani 1 1 d . . . C55 C 0.3373(3) 0.2152(2) 0.6026(2) 0.0218(7) Uani 1 1 d . . . C56 C 0.3494(3) 0.2851(2) 0.6573(2) 0.0230(8) Uani 1 1 d . . . C57 C 0.3486(3) 0.2788(2) 0.7438(2) 0.0232(8) Uani 1 1 d . . . C58 C 0.4138(3) 0.3613(2) 0.7891(2) 0.0248(8) Uani 1 1 d . . . C59 C 0.4988(3) 0.3448(2) 0.8584(2) 0.0238(8) Uani 1 1 d . . . C60 C 0.5998(3) 0.4035(2) 0.8742(2) 0.0254(8) Uani 1 1 d . . . C61 C 0.6399(3) 0.4729(2) 0.8177(2) 0.0273(8) Uani 1 1 d . . . C62 C 0.7690(3) 0.4748(2) 0.8261(2) 0.0263(8) Uani 1 1 d . . . C63 C 0.8310(3) 0.4783(2) 0.7611(2) 0.0266(8) Uani 1 1 d . . . C64 C 0.7812(3) 0.4798(2) 0.6711(2) 0.0261(8) Uani 1 1 d . . . C65 C 0.6531(3) 0.4495(2) 0.6621(2) 0.0238(8) Uani 1 1 d . . . C66 C 0.6049(3) 0.4069(2) 0.5884(2) 0.0221(7) Uani 1 1 d . . . C67 C 0.4920(3) 0.3622(2) 0.5782(2) 0.0224(7) Uani 1 1 d . . . C68 C 0.4284(3) 0.3588(2) 0.6443(2) 0.0218(7) Uani 1 1 d . . . C69 C 0.4783(3) 0.4003(2) 0.7201(2) 0.0237(8) Uani 1 1 d . . . C70 C 0.5878(3) 0.4460(2) 0.7299(2) 0.0246(8) Uani 1 1 d . . . C71 C 0.8692(3) -0.0156(2) 0.7767(2) 0.0246(8) Uani 1 1 d . . . C72 C 0.7869(4) -0.1007(2) 0.7535(3) 0.0329(9) Uani 1 1 d . . . C73 C 0.6720(4) -0.1217(3) 0.7907(3) 0.0254(10) Uani 0.880(6) 1 d P . . C73A C 0.674(4) -0.132(4) 0.748(3) 0.055(15) Uani 0.120(6) 1 d P . . C74 C 0.5645(3) -0.0907(2) 0.7539(2) 0.0226(7) Uani 1 1 d . . . C75 C 1.0045(3) 0.1457(3) 0.5818(2) 0.0290(8) Uani 1 1 d . . . C76 C 0.9707(4) 0.1196(3) 0.4882(2) 0.0352(10) Uani 1 1 d . . . C77 C 0.9250(4) 0.1798(3) 0.4289(3) 0.0344(9) Uani 1 1 d . . . C78 C 0.7973(3) 0.1865(3) 0.4227(2) 0.0281(8) Uani 1 1 d . . . C79 C 0.3778(4) 0.0401(3) 0.9085(2) 0.0321(9) Uani 1 1 d . . . C80 C 0.2512(4) 0.0304(4) 0.9083(3) 0.0474(12) Uani 1 1 d . . . C81 C 0.2105(4) 0.1138(4) 0.9113(3) 0.0508(13) Uani 1 1 d . . . C82 C 0.3070(4) 0.1870(3) 0.9235(3) 0.0401(11) Uani 1 1 d . . . C83 C 0.8062(3) 0.2649(2) 1.0752(2) 0.0286(9) Uani 1 1 d . . . C84 C 0.9157(4) 0.2354(3) 1.1060(2) 0.0379(10) Uani 1 1 d . . . C85 C 1.0239(4) 0.2928(3) 1.0858(3) 0.0388(11) Uani 1 1 d . . . C86 C 1.0023(4) 0.3542(2) 1.0202(2) 0.0327(10) Uani 1 1 d . . . C87 C 0.6912(3) 0.4327(3) 0.4546(2) 0.0297(9) Uani 1 1 d . . . C88 C 0.7774(4) 0.5170(3) 0.4752(3) 0.0356(10) Uani 1 1 d . . . C89 C 0.7643(4) 0.5774(3) 0.5477(3) 0.0355(10) Uani 1 1 d . . . C90 C 0.8165(3) 0.5658(2) 0.6365(3) 0.0329(9) Uani 1 1 d . . . C91 C 0.3346(4) 0.4199(3) 0.8153(2) 0.0340(10) Uani 1 1 d . . . C92 C 0.3900(5) 0.5055(4) 0.8626(4) 0.0466(16) Uani 0.880(6) 1 d P . . C92A C 0.379(3) 0.521(2) 0.8128(19) 0.026(8) Uani 0.120(6) 1 d P . . C93 C 0.4850(5) 0.5678(3) 0.8338(4) 0.0433(15) Uani 0.880(6) 1 d P . . C93A C 0.487(4) 0.554(2) 0.882(3) 0.043(12) Uani 0.120(6) 1 d P . . C94 C 0.6119(4) 0.5575(2) 0.8461(3) 0.0353(10) 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 F71A 0.0404(13) 0.0341(12) 0.0306(11) 0.0013(9) -0.0149(10) 0.0207(11) F71B 0.0366(13) 0.0388(13) 0.0428(13) 0.0054(10) 0.0093(11) 0.0258(12) F72B 0.0406(14) 0.0267(11) 0.0526(14) 0.0023(10) -0.0042(11) 0.0223(11) F72A 0.0470(17) 0.0344(13) 0.0321(12) -0.0062(10) -0.0015(11) 0.0164(13) F73A 0.0398(15) 0.0258(13) 0.0192(11) 0.0041(9) -0.0025(10) 0.0106(12) F73B 0.0428(15) 0.0182(10) 0.0586(15) 0.0055(11) -0.0008(12) 0.0105(11) F73C 0.004(8) 0.044(11) 0.058(12) 0.002(9) -0.011(8) -0.006(8) F74A 0.0419(15) 0.0300(12) 0.0479(14) 0.0092(11) 0.0107(12) 0.0058(12) F74B 0.0533(15) 0.0237(11) 0.0329(12) -0.0072(9) -0.0181(11) 0.0075(11) F75A 0.0151(10) 0.0526(15) 0.0482(14) 0.0055(12) 0.0021(10) 0.0097(11) F75B 0.0346(13) 0.0468(14) 0.0357(12) 0.0046(10) 0.0030(10) 0.0278(12) F76A 0.0354(13) 0.0408(13) 0.0334(12) -0.0004(10) 0.0061(10) 0.0143(12) F76B 0.0315(13) 0.0695(18) 0.0393(13) 0.0110(12) 0.0141(11) 0.0285(14) F77A 0.0248(12) 0.0544(16) 0.0500(15) 0.0167(13) 0.0037(11) 0.0065(12) F77B 0.0386(14) 0.075(2) 0.0314(12) 0.0089(12) 0.0122(11) 0.0261(15) F78A 0.0339(12) 0.0407(13) 0.0248(10) -0.0052(10) -0.0016(9) 0.0083(11) F78B 0.0335(13) 0.0455(14) 0.0302(11) 0.0127(10) 0.0048(10) 0.0125(12) F79A 0.0340(18) 0.0230(14) 0.0360(16) 0.0042(12) 0.0038(14) 0.0073(14) F79B 0.0328(13) 0.0555(15) 0.0292(11) 0.0132(11) 0.0020(10) 0.0203(12) F79C 0.14(3) 0.108(18) 0.054(12) -0.012(12) -0.009(15) -0.07(2) F80A 0.0435(16) 0.078(2) 0.0533(17) -0.0058(16) -0.0049(14) 0.0084(17) F80B 0.0479(18) 0.067(2) 0.0553(17) 0.0175(15) 0.0096(14) 0.0125(17) F81A 0.0220(16) 0.064(2) 0.057(2) 0.0256(18) -0.0075(14) 0.0093(17) F81B 0.0359(19) 0.059(2) 0.065(2) 0.0171(18) 0.0267(17) 0.0190(18) F81C 0.070(11) 0.064(11) 0.084(12) -0.021(9) -0.010(9) 0.041(10) F81D 0.075(12) 0.055(10) 0.075(11) 0.009(8) 0.018(9) 0.029(10) F82A 0.0512(16) 0.0475(15) 0.0296(12) 0.0044(11) 0.0112(11) 0.0168(13) F82B 0.038(2) 0.049(2) 0.052(3) 0.0093(18) 0.0151(19) 0.0282(19) F82C 0.055(14) 0.21(4) 0.050(13) 0.041(18) 0.011(10) 0.09(2) F83A 0.0424(15) 0.0447(14) 0.0254(11) 0.0017(10) -0.0054(10) 0.0114(13) F83B 0.0533(15) 0.0382(13) 0.0287(11) -0.0125(10) -0.0110(11) 0.0204(12) F84B 0.0533(17) 0.0342(13) 0.0727(19) -0.0104(13) -0.0300(15) 0.0207(13) F84A 0.0579(18) 0.082(2) 0.0331(13) 0.0152(14) -0.0143(13) 0.0230(17) F85B 0.064(2) 0.077(2) 0.0666(19) 0.0240(17) 0.0086(16) 0.0487(19) F85A 0.076(2) 0.0654(19) 0.0400(15) 0.0007(14) -0.0391(16) -0.0106(17) F86B 0.0259(12) 0.0471(14) 0.0402(13) -0.0024(11) -0.0179(11) -0.0014(12) F86A 0.0513(15) 0.0294(12) 0.0392(13) -0.0136(10) -0.0171(12) 0.0079(12) F87A 0.0229(11) 0.0391(12) 0.0348(11) 0.0139(10) -0.0070(9) 0.0100(10) F87B 0.0308(12) 0.0449(14) 0.0315(11) 0.0137(10) 0.0027(10) 0.0113(12) F88A 0.0210(11) 0.0441(14) 0.0554(15) 0.0218(12) -0.0028(11) 0.0035(11) F88B 0.0336(14) 0.0449(14) 0.0486(14) 0.0279(12) -0.0007(11) 0.0055(12) F89A 0.0283(12) 0.0315(12) 0.0483(14) 0.0117(11) -0.0109(11) 0.0092(10) F89B 0.0456(16) 0.0301(12) 0.0638(17) 0.0229(12) -0.0137(14) -0.0032(12) F90A 0.0443(15) 0.0199(10) 0.0515(14) 0.0028(10) -0.0173(12) 0.0043(11) F90B 0.0250(12) 0.0324(12) 0.0625(16) 0.0173(12) -0.0137(12) -0.0061(11) F91A 0.0285(17) 0.066(2) 0.049(2) -0.0074(18) 0.0077(16) 0.0175(17) F91B 0.069(2) 0.087(2) 0.0547(17) -0.0260(16) -0.0298(15) 0.0671(19) F91C 0.026(11) 0.025(10) 0.040(12) 0.013(9) 0.024(10) 0.016(9) F92A 0.056(2) 0.063(2) 0.0306(15) -0.0102(15) -0.0059(15) 0.034(2) F92B 0.0520(17) 0.0615(19) 0.087(2) -0.0261(17) -0.0033(16) 0.0427(16) F92C 0.005(9) 0.018(9) 0.057(13) 0.012(9) 0.000(9) 0.008(8) F93A 0.072(2) 0.0371(14) 0.0672(18) -0.0149(13) -0.0077(16) 0.0367(15) F93B 0.067(3) 0.048(2) 0.0432(17) 0.0015(15) -0.0113(18) 0.040(2) F93C 0.040(14) 0.074(19) 0.056(16) -0.038(15) -0.019(13) 0.004(14) F94A 0.0711(19) 0.0409(14) 0.0450(14) -0.0194(12) -0.0218(14) 0.0313(14) F94B 0.083(2) 0.0231(12) 0.0669(18) 0.0090(12) 0.0108(17) 0.0211(15) C1 0.0167(16) 0.0193(15) 0.0226(15) 0.0003(13) -0.0041(13) 0.0094(14) C2 0.0172(16) 0.0208(16) 0.0222(16) -0.0042(13) -0.0053(13) 0.0107(14) C3 0.0189(16) 0.0152(15) 0.0212(15) -0.0026(12) -0.0038(13) 0.0067(14) C4 0.0167(16) 0.0180(15) 0.0240(16) -0.0008(13) -0.0054(13) 0.0062(14) C5 0.0186(16) 0.0164(15) 0.0199(15) 0.0015(13) -0.0043(13) 0.0048(14) C6 0.0185(16) 0.0188(15) 0.0209(15) -0.0001(13) -0.0041(13) 0.0085(14) C7 0.0165(16) 0.0196(15) 0.0203(15) 0.0015(13) -0.0078(13) 0.0083(14) C8 0.0146(16) 0.0233(16) 0.0246(16) 0.0001(14) -0.0095(13) 0.0093(15) C9 0.0125(15) 0.0244(17) 0.0274(17) -0.0017(14) -0.0077(13) 0.0104(15) C10 0.0117(15) 0.0279(18) 0.0283(17) -0.0011(15) -0.0084(13) 0.0097(15) C11 0.0144(16) 0.0266(17) 0.0259(17) 0.0015(14) -0.0021(14) 0.0081(15) C12 0.0169(16) 0.0237(17) 0.0222(15) -0.0024(13) -0.0026(13) 0.0101(15) C13 0.0174(16) 0.0254(17) 0.0199(15) -0.0027(13) -0.0020(13) 0.0095(15) C14 0.0197(16) 0.0219(16) 0.0201(15) -0.0065(13) -0.0065(13) 0.0080(15) C15 0.0180(16) 0.0178(15) 0.0218(15) -0.0066(13) -0.0083(13) 0.0048(14) C16 0.0139(15) 0.0149(15) 0.0263(16) -0.0031(13) -0.0063(13) -0.0011(14) C17 0.0128(15) 0.0194(15) 0.0264(16) 0.0024(13) -0.0059(13) 0.0020(14) C18 0.0125(15) 0.0230(16) 0.0255(16) 0.0029(14) -0.0035(13) 0.0027(14) C19 0.0141(16) 0.0237(17) 0.0295(17) 0.0012(14) -0.0019(14) 0.0065(15) C20 0.0154(16) 0.0197(16) 0.0212(15) 0.0025(13) -0.0038(13) 0.0055(14) C21 0.0216(17) 0.0221(16) 0.0189(15) -0.0005(13) -0.0030(13) 0.0107(15) C22 0.0230(17) 0.0212(16) 0.0176(15) -0.0002(13) -0.0089(13) 0.0085(15) C23 0.0258(18) 0.0215(16) 0.0234(16) -0.0048(14) -0.0105(14) 0.0100(16) C24 0.0254(18) 0.0205(16) 0.0283(17) -0.0044(14) -0.0146(15) 0.0077(15) C25 0.0149(16) 0.0251(17) 0.0278(17) -0.0031(14) -0.0128(14) 0.0065(15) C26 0.0101(15) 0.0247(17) 0.0346(19) 0.0012(15) -0.0119(14) 0.0020(15) C27 0.0077(14) 0.0268(17) 0.0322(18) 0.0039(15) -0.0057(14) 0.0033(14) C28 0.0100(15) 0.0278(18) 0.0326(18) 0.0070(15) -0.0028(14) 0.0025(15) C29 0.0128(15) 0.0281(18) 0.0270(17) 0.0054(14) -0.0007(14) 0.0059(15) C30 0.0133(16) 0.0271(18) 0.0261(16) 0.0043(14) -0.0019(14) 0.0037(15) C31 0.0164(16) 0.0290(18) 0.0218(16) 0.0018(14) -0.0031(13) 0.0085(15) C32 0.0167(16) 0.0311(18) 0.0164(14) 0.0010(14) -0.0037(13) 0.0070(16) C33 0.0192(16) 0.0231(16) 0.0162(14) -0.0016(13) -0.0076(13) 0.0031(15) C34 0.0172(16) 0.0260(17) 0.0213(15) -0.0027(14) -0.0105(13) 0.0040(15) C35 0.0140(16) 0.0234(17) 0.0243(16) -0.0018(14) -0.0092(13) 0.0001(15) C36 0.0090(15) 0.0248(17) 0.0300(17) 0.0013(14) -0.0072(13) 0.0017(14) C37 0.0073(14) 0.0251(17) 0.0331(18) 0.0056(15) -0.0013(13) 0.0029(14) C38 0.0110(15) 0.0330(19) 0.0284(17) 0.0039(15) -0.0003(13) 0.0113(15) C39 0.0174(16) 0.0263(18) 0.0274(17) 0.0029(14) 0.0004(14) 0.0092(15) C40 0.0230(17) 0.0276(18) 0.0206(15) -0.0005(14) 0.0030(14) 0.0130(16) C41 0.0264(18) 0.0228(17) 0.0175(15) -0.0006(13) -0.0006(13) 0.0122(16) C42 0.0263(18) 0.0253(17) 0.0187(15) -0.0050(13) -0.0062(14) 0.0128(16) C43 0.031(2) 0.0225(17) 0.0217(16) -0.0101(14) -0.0084(15) 0.0140(16) C44 0.031(2) 0.0198(16) 0.0261(17) -0.0088(14) -0.0129(15) 0.0076(16) C45 0.0261(19) 0.0200(16) 0.0295(18) -0.0054(14) -0.0160(15) 0.0049(16) C46 0.0149(16) 0.0217(17) 0.0348(19) -0.0023(15) -0.0140(15) -0.0004(15) C47 0.0158(17) 0.0200(16) 0.039(2) 0.0013(15) -0.0094(15) -0.0025(15) C48 0.0111(15) 0.0235(17) 0.0358(19) 0.0068(15) -0.0056(15) -0.0017(15) C49 0.0173(17) 0.0215(17) 0.0331(18) 0.0078(15) -0.0038(15) 0.0011(15) C50 0.0142(16) 0.0244(17) 0.0271(17) 0.0078(14) -0.0017(14) 0.0029(15) C51 0.0169(17) 0.0258(17) 0.0275(17) 0.0065(14) -0.0045(14) 0.0049(15) C52 0.0163(16) 0.0264(17) 0.0200(15) 0.0042(14) -0.0059(13) 0.0034(15) C53 0.0164(16) 0.0269(17) 0.0215(15) 0.0063(14) -0.0077(13) 0.0082(15) C54 0.0119(15) 0.0273(18) 0.0238(16) 0.0002(14) -0.0104(13) 0.0050(15) C55 0.0086(14) 0.0288(18) 0.0270(16) 0.0048(14) -0.0072(13) 0.0052(14) C56 0.0103(15) 0.0277(18) 0.0332(18) 0.0052(15) -0.0040(14) 0.0113(15) C57 0.0119(15) 0.0306(18) 0.0295(17) 0.0034(15) -0.0021(13) 0.0119(15) C58 0.0204(17) 0.0274(18) 0.0296(18) 0.0020(15) -0.0017(15) 0.0146(16) C59 0.0254(18) 0.0281(18) 0.0215(16) -0.0006(14) -0.0008(14) 0.0163(16) C60 0.0307(19) 0.0225(17) 0.0247(16) -0.0062(14) -0.0049(15) 0.0157(16) C61 0.032(2) 0.0193(16) 0.0298(18) -0.0044(14) -0.0095(16) 0.0121(16) C62 0.0271(19) 0.0157(15) 0.0322(18) -0.0053(14) -0.0133(16) 0.0053(15) C63 0.0259(19) 0.0145(15) 0.0353(19) 0.0007(14) -0.0133(16) 0.0027(15) C64 0.0213(18) 0.0209(17) 0.0332(19) 0.0030(15) -0.0089(15) 0.0031(16) C65 0.0231(18) 0.0172(15) 0.0311(18) 0.0044(14) -0.0072(15) 0.0087(15) C66 0.0196(17) 0.0182(15) 0.0293(17) 0.0072(14) -0.0048(14) 0.0078(15) C67 0.0177(17) 0.0238(17) 0.0267(16) 0.0066(14) -0.0067(14) 0.0102(15) C68 0.0138(16) 0.0224(16) 0.0305(17) 0.0043(14) -0.0056(14) 0.0100(15) C69 0.0228(18) 0.0218(16) 0.0292(17) 0.0022(14) -0.0039(15) 0.0147(15) C70 0.0265(18) 0.0195(16) 0.0285(17) -0.0003(14) -0.0080(15) 0.0123(16) C71 0.0225(17) 0.0281(18) 0.0256(17) -0.0014(14) -0.0046(14) 0.0152(16) C72 0.034(2) 0.0243(18) 0.043(2) 0.0010(17) -0.0038(18) 0.0167(18) C73 0.035(3) 0.0173(19) 0.023(2) 0.0007(19) -0.005(2) 0.0088(19) C73A 0.05(3) 0.10(4) 0.03(2) 0.02(3) 0.02(2) 0.04(3) C74 0.0237(18) 0.0181(16) 0.0245(16) 0.0004(14) -0.0018(15) 0.0026(16) C75 0.0161(17) 0.038(2) 0.036(2) 0.0045(17) 0.0015(15) 0.0133(17) C76 0.026(2) 0.054(3) 0.033(2) 0.0058(19) 0.0097(17) 0.021(2) C77 0.025(2) 0.048(3) 0.033(2) 0.0060(18) 0.0081(17) 0.011(2) C78 0.0248(19) 0.036(2) 0.0250(17) 0.0054(16) 0.0015(15) 0.0084(18) C79 0.032(2) 0.034(2) 0.0295(19) 0.0016(17) 0.0035(17) 0.0053(19) C80 0.029(2) 0.072(3) 0.037(2) 0.013(2) -0.0037(19) 0.000(3) C81 0.031(2) 0.078(4) 0.046(3) 0.003(3) 0.007(2) 0.014(3) C82 0.028(2) 0.062(3) 0.036(2) 0.015(2) 0.0054(18) 0.020(2) C83 0.032(2) 0.0280(19) 0.0235(17) -0.0030(15) -0.0081(16) 0.0087(19) C84 0.045(3) 0.040(2) 0.0289(19) -0.0007(17) -0.0148(18) 0.019(2) C85 0.040(2) 0.040(2) 0.034(2) -0.0053(18) -0.0186(19) 0.014(2) C86 0.033(2) 0.0298(19) 0.0292(19) -0.0104(16) -0.0168(17) 0.0064(18) C87 0.0229(19) 0.035(2) 0.0322(19) 0.0107(17) -0.0041(16) 0.0113(18) C88 0.026(2) 0.039(2) 0.042(2) 0.0203(19) -0.0041(18) 0.0072(19) C89 0.028(2) 0.0270(19) 0.049(2) 0.0190(18) -0.0083(19) -0.0002(18) C90 0.026(2) 0.0254(18) 0.044(2) 0.0065(17) -0.0123(18) 0.0028(17) C91 0.031(2) 0.044(2) 0.0334(19) -0.0006(18) -0.0014(17) 0.026(2) C92 0.047(3) 0.052(3) 0.047(4) -0.016(3) -0.006(3) 0.037(3) C92A 0.04(2) 0.043(19) 0.005(13) 0.006(12) 0.000(12) 0.022(17) C93 0.052(3) 0.032(3) 0.051(4) -0.009(3) -0.005(3) 0.029(3) C93A 0.07(3) 0.030(18) 0.023(18) 0.016(15) -0.024(19) 0.01(2) C94 0.045(2) 0.0251(19) 0.036(2) -0.0039(17) -0.0083(19) 0.017(2) _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 F71A C71 1.353(4) . ? F71B C71 1.349(5) . ? F72B C72 1.358(4) . ? F72A F73C 0.940(18) . ? F72A C72 1.358(5) . ? F72A C73A 1.76(5) . ? F73A C73 1.357(6) . ? F73B C73 1.352(5) . ? F73B C73A 1.37(6) . ? F73C C73A 1.41(6) . ? F73C C72 1.804(19) . ? F74A C74 1.327(5) . ? F74B C74 1.357(4) . ? F75A C75 1.357(5) . ? F75B C75 1.346(4) . ? F76A C76 1.347(6) . ? F76B C76 1.351(4) . ? F77A C77 1.342(6) . ? F77B C77 1.342(5) . ? F78A C78 1.357(5) . ? F78B C78 1.347(5) . ? F79A F79C 1.02(4) . ? F79A C79 1.366(5) . ? F79B C79 1.343(4) . ? F79C C79 1.37(2) . ? F79C F80A 1.54(4) . ? F79C C80 1.60(4) . ? F80A F81C 1.268(17) . ? F80A C80 1.350(6) . ? F80B F81D 1.189(16) . ? F80B C80 1.358(6) . ? F81A F81C 1.162(16) . ? F81A C81 1.333(6) . ? F81A F82C 1.77(4) . ? F81B F81D 1.281(16) . ? F81B C81 1.341(6) . ? F81C C81 1.424(17) . ? F81C C80 1.459(18) . ? F81D C80 1.385(18) . ? F81D C81 1.439(19) . ? F82A C82 1.334(5) . ? F82B F82C 0.87(4) . ? F82B C82 1.371(6) . ? F82C C82 1.348(18) . ? F82C C81 1.69(4) . ? F83A C83 1.355(5) . ? F83B C83 1.345(4) . ? F84B C84 1.345(5) . ? F84A C84 1.331(5) . ? F85B C85 1.330(5) . ? F85A C85 1.342(5) . ? F86B C86 1.344(5) . ? F86A C86 1.358(4) . ? F87A C87 1.360(4) . ? F87B C87 1.346(5) . ? F88A C88 1.356(5) . ? F88B C88 1.357(5) . ? F89A C89 1.355(5) . ? F89B C89 1.339(5) . ? F90A C90 1.344(5) . ? F90B C90 1.357(5) . ? F91A F91C 0.86(3) . ? F91A C91 1.325(6) . ? F91B C91 1.343(5) . ? F91C C91 1.40(2) . ? F91C F92A 1.77(3) . ? F91C C92 1.81(2) . ? F92A F93C 0.99(3) . ? F92A C92 1.362(7) . ? F92A C93A 1.58(5) . ? F92B C92 1.354(5) . ? F92B C92A 1.45(3) . ? F92C F93B 0.939(19) . ? F92C C92A 1.21(4) . ? F92C C93 1.81(2) . ? F93A C93 1.352(5) . ? F93A C93A 1.46(3) . ? F93B C93 1.373(8) . ? F93B C92A 1.61(4) . ? F93C C93A 1.18(5) . ? F93C C92 1.81(2) . ? F94A C94 1.338(5) . ? F94B C94 1.336(6) . ? C1 C2 1.519(4) . ? C1 C9 1.526(5) . ? C1 C6 1.541(5) . ? C1 C71 1.550(4) . ? C2 C3 1.383(5) . ? C2 C12 1.421(5) . ? C3 C15 1.401(4) . ? C3 C4 1.536(5) . ? C4 C5 1.518(4) . ? C4 C17 1.544(4) . ? C4 C74 1.560(5) . ? C5 C6 1.391(5) . ? C5 C20 1.416(5) . ? C6 C7 1.411(4) . ? C7 C22 1.382(5) . ? C7 C8 1.443(5) . ? C8 C25 1.385(5) . ? C8 C9 1.435(5) . ? C9 C10 1.377(5) . ? C10 C27 1.427(5) . ? C10 C11 1.539(5) . ? C11 C12 1.516(5) . ? C11 C75 1.545(5) . ? C11 C29 1.546(5) . ? C12 C13 1.386(4) . ? C13 C14 1.401(5) . ? C13 C31 1.545(5) . ? C14 C15 1.385(5) . ? C14 C33 1.445(4) . ? C15 C16 1.445(5) . ? C16 C35 1.390(5) . ? C16 C17 1.432(5) . ? C17 C18 1.375(5) . ? C18 C37 1.434(4) . ? C18 C19 1.531(5) . ? C19 C20 1.537(4) . ? C19 C79 1.540(6) . ? C19 C39 1.635(5) . ? C20 C21 1.398(5) . ? C21 C22 1.394(5) . ? C21 C41 1.472(4) . ? C22 C23 1.532(5) . ? C23 C42 1.544(4) . ? C23 C83 1.558(5) . ? C23 C24 1.589(6) . ? C24 C25 1.545(5) . ? C24 C45 1.549(5) . ? C24 C86 1.567(4) . ? C25 C26 1.417(6) . ? C26 C27 1.396(5) . ? C26 C46 1.457(5) . ? C27 C28 1.450(5) . ? C28 C48 1.385(5) . ? C28 C29 1.409(5) . ? C29 C30 1.378(4) . ? C30 C50 1.423(5) . ? C30 C31 1.522(5) . ? C31 C32 1.541(4) . ? C31 C78 1.544(5) . ? C32 C52 1.371(5) . ? C32 C33 1.420(6) . ? C33 C34 1.396(5) . ? C34 C54 1.430(5) . ? C34 C35 1.457(5) . ? C35 C36 1.434(5) . ? C36 C37 1.397(5) . ? C36 C55 1.438(5) . ? C37 C38 1.428(5) . ? C38 C57 1.376(5) . ? C38 C39 1.523(5) . ? C39 C40 1.526(5) . ? C39 C82 1.563(6) . ? C40 C41 1.395(5) . ? C40 C59 1.424(5) . ? C41 C42 1.402(5) . ? C42 C43 1.380(5) . ? C43 C60 1.412(5) . ? C43 C44 1.449(6) . ? C44 C45 1.374(5) . ? C44 C62 1.441(5) . ? C45 C46 1.411(6) . ? C46 C47 1.401(5) . ? C47 C63 1.431(5) . ? C47 C48 1.433(5) . ? C48 C49 1.408(4) . ? C49 C50 1.381(5) . ? C49 C64 1.544(5) . ? C50 C51 1.525(4) . ? C51 C66 1.540(5) . ? C51 C52 1.542(5) . ? C51 C87 1.543(5) . ? C52 C53 1.437(5) . ? C53 C54 1.391(6) . ? C53 C67 1.441(5) . ? C54 C55 1.454(5) . ? C55 C56 1.395(5) . ? C56 C68 1.426(6) . ? C56 C57 1.433(5) . ? C57 C58 1.539(5) . ? C58 C59 1.528(4) . ? C58 C69 1.535(6) . ? C58 C91 1.556(5) . ? C59 C60 1.390(6) . ? C60 C61 1.542(6) . ? C61 C70 1.522(5) . ? C61 C62 1.544(5) . ? C61 C94 1.552(5) . ? C62 C63 1.362(6) . ? C63 C64 1.542(5) . ? C64 C65 1.517(5) . ? C64 C90 1.547(6) . ? C65 C66 1.381(5) . ? C65 C70 1.425(6) . ? C66 C67 1.405(5) . ? C67 C68 1.389(5) . ? C68 C69 1.407(5) . ? C69 C70 1.376(5) . ? C71 C72 1.553(6) . ? C72 C73A 1.35(5) . ? C72 C73 1.556(7) . ? C73 C73A 0.72(5) . ? C73 C74 1.561(5) . ? C73A C74 1.61(4) . ? C75 C76 1.568(6) . ? C76 C77 1.560(6) . ? C77 C78 1.559(5) . ? C79 C80 1.504(6) . ? C80 C81 1.543(8) . ? C81 C82 1.490(8) . ? C83 C84 1.542(5) . ? C84 C85 1.529(7) . ? C85 C86 1.551(6) . ? C87 C88 1.559(6) . ? C88 C89 1.551(7) . ? C89 C90 1.567(5) . ? C91 C92 1.562(7) . ? C91 C92A 1.64(4) . ? C92 C92A 0.87(3) . ? C92 C93A 1.28(5) . ? C92 C93 1.512(10) . ? C92A C93 1.36(4) . ? C92A C93A 1.62(5) . ? C93 C93A 0.83(4) . ? C93 C94 1.568(7) . ? C93A C94 1.66(5) . ? 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 F73C F72A C72 101.9(15) . . ? F73C F72A C73A 53(2) . . ? C72 F72A C73A 49(2) . . ? C73 F73B C73A 31(2) . . ? F72A F73C C73A 95(3) . . ? F72A F73C C72 47.5(10) . . ? C73A F73C C72 48(2) . . ? F79C F79A C79 68.2(15) . . ? F79A F79C C79 68.0(12) . . ? F79A F79C F80A 172(2) . . ? C79 F79C F80A 105(2) . . ? F79A F79C C80 123.7(16) . . ? C79 F79C C80 60.2(13) . . ? F80A F79C C80 50.8(14) . . ? F81C F80A C80 67.7(8) . . ? F81C F80A F79C 122.3(13) . . ? C80 F80A F79C 66.9(9) . . ? F81D F80B C80 65.5(9) . . ? F81C F81A C81 69.2(9) . . ? F81C F81A F82C 127.8(11) . . ? C81 F81A F82C 64.2(8) . . ? F81D F81B C81 66.5(9) . . ? F81A F81C F80A 172.2(18) . . ? F81A F81C C81 61.0(8) . . ? F80A F81C C81 123.0(14) . . ? F81A F81C C80 125.7(13) . . ? F80A F81C C80 58.8(8) . . ? C81 F81C C80 64.7(8) . . ? F80B F81D F81B 167.8(18) . . ? F80B F81D C80 63.1(8) . . ? F81B F81D C80 124.1(14) . . ? F80B F81D C81 129.3(14) . . ? F81B F81D C81 58.7(8) . . ? C80 F81D C81 66.2(9) . . ? F82C F82B C82 69.9(16) . . ? F82B F82C C82 72.9(14) . . ? F82B F82C C81 126.6(18) . . ? C82 F82C C81 57.5(13) . . ? F82B F82C F81A 164(2) . . ? C82 F82C F81A 94(2) . . ? C81 F82C F81A 45.3(11) . . ? F91C F91A C91 76.5(13) . . ? F91A F91C C91 66.8(15) . . ? F91A F91C F92A 159.1(19) . . ? C91 F91C F92A 95.0(12) . . ? F91A F91C C92 114.4(18) . . ? C91 F91C C92 56.4(7) . . ? F92A F91C C92 44.7(6) . . ? F93C F92A C92 99.2(19) . . ? F93C F92A C93A 49(2) . . ? C92 F92A C93A 51.0(15) . . ? F93C F92A F91C 165.8(18) . . ? C92 F92A F91C 69.3(7) . . ? C93A F92A F91C 118.7(16) . . ? C92 F92B C92A 36.2(12) . . ? F93B F92C C92A 96(3) . . ? F93B F92C C93 47.9(11) . . ? C92A F92C C93 49(2) . . ? C93 F93A C93A 34.1(16) . . ? F92C F93B C93 101.7(15) . . ? F92C F93B C92A 48.3(19) . . ? C93 F93B C92A 53.5(13) . . ? F92A F93C C93A 93(3) . . ? F92A F93C C92 48.1(11) . . ? C93A F93C C92 45(2) . . ? C2 C1 C9 110.6(3) . . ? C2 C1 C6 109.5(3) . . ? C9 C1 C6 100.6(3) . . ? C2 C1 C71 111.7(3) . . ? C9 C1 C71 112.3(3) . . ? C6 C1 C71 111.5(3) . . ? C3 C2 C12 118.9(3) . . ? C3 C2 C1 116.1(3) . . ? C12 C2 C1 123.5(3) . . ? C2 C3 C15 121.2(3) . . ? C2 C3 C4 125.3(3) . . ? C15 C3 C4 109.7(3) . . ? C5 C4 C3 109.2(3) . . ? C5 C4 C17 109.7(3) . . ? C3 C4 C17 100.5(3) . . ? C5 C4 C74 114.3(3) . . ? C3 C4 C74 108.6(3) . . ? C17 C4 C74 113.5(3) . . ? C6 C5 C20 119.3(3) . . ? C6 C5 C4 115.9(3) . . ? C20 C5 C4 123.0(3) . . ? C5 C6 C7 121.6(3) . . ? C5 C6 C1 124.8(3) . . ? C7 C6 C1 109.2(3) . . ? C22 C7 C6 119.1(3) . . ? C22 C7 C8 121.8(3) . . ? C6 C7 C8 110.2(3) . . ? C25 C8 C9 122.0(4) . . ? C25 C8 C7 119.4(3) . . ? C9 C8 C7 107.4(3) . . ? C10 C9 C8 119.6(3) . . ? C10 C9 C1 123.3(3) . . ? C8 C9 C1 110.1(3) . . ? C9 C10 C27 118.6(3) . . ? C9 C10 C11 124.1(3) . . ? C27 C10 C11 109.3(3) . . ? C12 C11 C10 110.6(3) . . ? C12 C11 C75 112.4(3) . . ? C10 C11 C75 113.4(3) . . ? C12 C11 C29 109.6(3) . . ? C10 C11 C29 100.8(3) . . ? C75 C11 C29 109.4(3) . . ? C13 C12 C2 119.5(3) . . ? C13 C12 C11 115.9(3) . . ? C2 C12 C11 122.6(3) . . ? C12 C13 C14 121.1(3) . . ? C12 C13 C31 125.1(3) . . ? C14 C13 C31 109.6(3) . . ? C15 C14 C13 119.3(3) . . ? C15 C14 C33 121.4(3) . . ? C13 C14 C33 109.8(3) . . ? C14 C15 C3 120.0(3) . . ? C14 C15 C16 120.9(3) . . ? C3 C15 C16 109.8(3) . . ? C35 C16 C17 122.8(3) . . ? C35 C16 C15 118.4(3) . . ? C17 C16 C15 108.3(3) . . ? C18 C17 C16 118.8(3) . . ? C18 C17 C4 123.9(3) . . ? C16 C17 C4 108.9(3) . . ? C17 C18 C37 119.6(3) . . ? C17 C18 C19 124.1(3) . . ? C37 C18 C19 110.6(3) . . ? C18 C19 C20 107.9(3) . . ? C18 C19 C79 113.7(3) . . ? C20 C19 C79 106.8(3) . . ? C18 C19 C39 103.6(3) . . ? C20 C19 C39 115.0(3) . . ? C79 C19 C39 110.0(3) . . ? C21 C20 C5 118.0(3) . . ? C21 C20 C19 117.0(3) . . ? C5 C20 C19 123.8(3) . . ? C22 C21 C20 122.3(3) . . ? C22 C21 C41 107.9(3) . . ? C20 C21 C41 121.9(3) . . ? C7 C22 C21 119.4(3) . . ? C7 C22 C23 124.0(3) . . ? C21 C22 C23 111.4(3) . . ? C22 C23 C42 98.0(3) . . ? C22 C23 C83 107.8(3) . . ? C42 C23 C83 109.7(3) . . ? C22 C23 C24 113.8(3) . . ? C42 C23 C24 114.5(3) . . ? C83 C23 C24 112.0(3) . . ? C25 C24 C45 99.7(3) . . ? C25 C24 C86 109.9(3) . . ? C45 C24 C86 104.7(3) . . ? C25 C24 C23 114.6(3) . . ? C45 C24 C23 113.9(3) . . ? C86 C24 C23 112.9(3) . . ? C8 C25 C26 118.0(3) . . ? C8 C25 C24 124.3(4) . . ? C26 C25 C24 109.8(3) . . ? C27 C26 C25 120.2(3) . . ? C27 C26 C46 120.0(3) . . ? C25 C26 C46 108.8(3) . . ? C26 C27 C10 121.4(4) . . ? C26 C27 C28 118.5(3) . . ? C10 C27 C28 108.5(3) . . ? C48 C28 C29 119.7(3) . . ? C48 C28 C27 121.0(3) . . ? C29 C28 C27 109.7(3) . . ? C30 C29 C28 121.5(3) . . ? C30 C29 C11 125.1(3) . . ? C28 C29 C11 109.2(3) . . ? C29 C30 C50 118.8(3) . . ? C29 C30 C31 116.1(3) . . ? C50 C30 C31 123.3(3) . . ? C30 C31 C32 110.8(3) . . ? C30 C31 C78 113.2(3) . . ? C32 C31 C78 111.9(3) . . ? C30 C31 C13 109.2(3) . . ? C32 C31 C13 100.1(3) . . ? C78 C31 C13 111.0(3) . . ? C52 C32 C33 119.3(3) . . ? C52 C32 C31 123.3(3) . . ? C33 C32 C31 109.7(3) . . ? C34 C33 C32 123.0(3) . . ? C34 C33 C14 118.0(3) . . ? C32 C33 C14 108.3(3) . . ? C33 C34 C54 117.8(3) . . ? C33 C34 C35 120.6(3) . . ? C54 C34 C35 108.3(3) . . ? C16 C35 C36 117.7(3) . . ? C16 C35 C34 120.8(3) . . ? C36 C35 C34 108.1(3) . . ? C37 C36 C35 119.7(3) . . ? C37 C36 C55 119.6(3) . . ? C35 C36 C55 107.6(3) . . ? C36 C37 C38 120.9(3) . . ? C36 C37 C18 121.1(3) . . ? C38 C37 C18 110.2(3) . . ? C57 C38 C37 120.1(3) . . ? C57 C38 C39 123.7(3) . . ? C37 C38 C39 111.3(3) . . ? C38 C39 C40 109.2(3) . . ? C38 C39 C82 111.6(3) . . ? C40 C39 C82 106.8(3) . . ? C38 C39 C19 103.3(3) . . ? C40 C39 C19 115.2(3) . . ? C82 C39 C19 110.8(3) . . ? C41 C40 C59 117.6(3) . . ? C41 C40 C39 117.8(3) . . ? C59 C40 C39 123.1(3) . . ? C40 C41 C42 122.7(3) . . ? C40 C41 C21 121.2(3) . . ? C42 C41 C21 107.4(3) . . ? C43 C42 C41 118.9(3) . . ? C43 C42 C23 123.6(4) . . ? C41 C42 C23 111.0(3) . . ? C42 C43 C60 119.2(3) . . ? C42 C43 C44 121.4(3) . . ? C60 C43 C44 110.0(3) . . ? C45 C44 C62 120.8(4) . . ? C45 C44 C43 120.1(3) . . ? C62 C44 C43 108.0(3) . . ? C44 C45 C46 119.5(3) . . ? C44 C45 C24 124.4(4) . . ? C46 C45 C24 109.9(3) . . ? C47 C46 C45 119.7(3) . . ? C47 C46 C26 120.8(3) . . ? C45 C46 C26 108.7(3) . . ? C46 C47 C63 120.7(4) . . ? C46 C47 C48 118.5(3) . . ? C63 C47 C48 109.0(3) . . ? C28 C48 C49 119.1(3) . . ? C28 C48 C47 121.1(3) . . ? C49 C48 C47 109.8(3) . . ? C50 C49 C48 121.4(3) . . ? C50 C49 C64 125.0(3) . . ? C48 C49 C64 109.2(3) . . ? C49 C50 C30 119.4(3) . . ? C49 C50 C51 116.3(3) . . ? C30 C50 C51 122.6(3) . . ? C50 C51 C66 108.8(3) . . ? C50 C51 C52 110.8(3) . . ? C66 C51 C52 100.7(3) . . ? C50 C51 C87 111.6(3) . . ? C66 C51 C87 111.3(3) . . ? C52 C51 C87 113.0(3) . . ? C32 C52 C53 118.5(3) . . ? C32 C52 C51 123.9(3) . . ? C53 C52 C51 109.3(3) . . ? C54 C53 C52 122.4(3) . . ? C54 C53 C67 118.6(3) . . ? C52 C53 C67 107.6(3) . . ? C53 C54 C34 118.8(3) . . ? C53 C54 C55 120.5(3) . . ? C34 C54 C55 107.3(3) . . ? C56 C55 C36 118.1(3) . . ? C56 C55 C54 120.2(3) . . ? C36 C55 C54 108.7(3) . . ? C55 C56 C68 118.8(3) . . ? C55 C56 C57 122.1(3) . . ? C68 C56 C57 108.3(3) . . ? C38 C57 C56 118.9(3) . . ? C38 C57 C58 123.7(3) . . ? C56 C57 C58 109.1(3) . . ? C59 C58 C69 109.5(3) . . ? C59 C58 C57 110.4(3) . . ? C69 C58 C57 100.1(3) . . ? C59 C58 C91 114.3(3) . . ? C69 C58 C91 108.1(3) . . ? C57 C58 C91 113.3(3) . . ? C60 C59 C40 119.2(3) . . ? C60 C59 C58 116.1(3) . . ? C40 C59 C58 122.4(3) . . ? C59 C60 C43 121.8(3) . . ? C59 C60 C61 124.6(3) . . ? C43 C60 C61 109.5(3) . . ? C70 C61 C60 109.7(3) . . ? C70 C61 C62 110.2(3) . . ? C60 C61 C62 100.7(3) . . ? C70 C61 C94 110.8(3) . . ? C60 C61 C94 112.4(3) . . ? C62 C61 C94 112.6(3) . . ? C63 C62 C44 120.1(3) . . ? C63 C62 C61 123.3(3) . . ? C44 C62 C61 109.3(4) . . ? C62 C63 C47 119.0(3) . . ? C62 C63 C64 124.4(3) . . ? C47 C63 C64 108.6(3) . . ? C65 C64 C63 110.2(3) . . ? C65 C64 C49 109.1(3) . . ? C63 C64 C49 100.8(3) . . ? C65 C64 C90 112.4(3) . . ? C63 C64 C90 112.7(3) . . ? C49 C64 C90 111.0(3) . . ? C66 C65 C70 119.2(3) . . ? C66 C65 C64 116.2(3) . . ? C70 C65 C64 122.9(3) . . ? C65 C66 C67 121.4(4) . . ? C65 C66 C51 125.3(3) . . ? C67 C66 C51 109.0(3) . . ? C68 C67 C66 119.3(3) . . ? C68 C67 C53 120.6(3) . . ? C66 C67 C53 110.8(3) . . ? C67 C68 C69 119.4(3) . . ? C67 C68 C56 121.3(3) . . ? C69 C68 C56 110.0(3) . . ? C70 C69 C68 121.6(3) . . ? C70 C69 C58 125.4(3) . . ? C68 C69 C58 109.4(3) . . ? C69 C70 C65 119.1(3) . . ? C69 C70 C61 116.2(3) . . ? C65 C70 C61 123.2(3) . . ? F71B C71 F71A 106.6(3) . . ? F71B C71 C1 108.9(3) . . ? F71A C71 C1 108.2(3) . . ? F71B C71 C72 104.8(3) . . ? F71A C71 C72 108.8(3) . . ? C1 C71 C72 118.8(3) . . ? C73A C72 F72B 110(2) . . ? C73A C72 F72A 81(2) . . ? F72B C72 F72A 107.9(3) . . ? C73A C72 C71 138(2) . . ? F72B C72 C71 104.9(3) . . ? F72A C72 C71 108.8(3) . . ? C73A C72 C73 27(2) . . ? F72B C72 C73 106.2(3) . . ? F72A C72 C73 108.1(3) . . ? C71 C72 C73 120.4(3) . . ? C73A C72 F73C 51(2) . . ? F72B C72 F73C 117.8(7) . . ? F72A C72 F73C 30.7(7) . . ? C71 C72 F73C 126.9(8) . . ? C73 C72 F73C 77.4(8) . . ? C73A C73 F73B 76(5) . . ? C73A C73 F73A 167(5) . . ? F73B C73 F73A 109.1(4) . . ? C73A C73 C72 60(5) . . ? F73B C73 C72 105.7(4) . . ? F73A C73 C72 107.0(4) . . ? C73A C73 C74 81(4) . . ? F73B C73 C74 104.7(3) . . ? F73A C73 C74 108.3(4) . . ? C72 C73 C74 121.5(4) . . ? C73 C73A C72 93(6) . . ? C73 C73A F73B 73(4) . . ? C72 C73A F73B 117(3) . . ? C73 C73A F73C 163(7) . . ? C72 C73A F73C 81(3) . . ? F73B C73A F73C 123(5) . . ? C73 C73A C74 73(3) . . ? C72 C73A C74 133(5) . . ? F73B C73A C74 101(3) . . ? F73C C73A C74 100(3) . . ? C73 C73A F72A 141(7) . . ? C72 C73A F72A 49.6(15) . . ? F73B C73A F72A 129(3) . . ? F73C C73A F72A 32.1(12) . . ? C74 C73A F72A 122(3) . . ? F74A C74 F74B 106.3(3) . . ? F74A C74 C4 111.3(3) . . ? F74B C74 C4 107.7(3) . . ? F74A C74 C73 104.9(3) . . ? F74B C74 C73 107.4(3) . . ? C4 C74 C73 118.5(3) . . ? F74A C74 C73A 121.6(19) . . ? F74B C74 C73A 83(2) . . ? C4 C74 C73A 120(2) . . ? C73 C74 C73A 26.0(18) . . ? F75B C75 F75A 107.2(3) . . ? F75B C75 C11 109.6(3) . . ? F75A C75 C11 108.1(3) . . ? F75B C75 C76 105.1(3) . . ? F75A C75 C76 106.8(3) . . ? C11 C75 C76 119.4(3) . . ? F76A C76 F76B 107.8(3) . . ? F76A C76 C77 107.7(3) . . ? F76B C76 C77 105.9(3) . . ? F76A C76 C75 108.9(3) . . ? F76B C76 C75 104.6(3) . . ? C77 C76 C75 121.2(4) . . ? F77A C77 F77B 108.8(4) . . ? F77A C77 C78 108.0(3) . . ? F77B C77 C78 105.4(3) . . ? F77A C77 C76 108.1(3) . . ? F77B C77 C76 106.0(3) . . ? C78 C77 C76 120.1(4) . . ? F78B C78 F78A 106.7(3) . . ? F78B C78 C31 109.5(3) . . ? F78A C78 C31 108.7(3) . . ? F78B C78 C77 105.1(3) . . ? F78A C78 C77 107.6(3) . . ? C31 C78 C77 118.6(3) . . ? F79B C79 F79A 102.9(3) . . ? F79B C79 F79C 130.6(12) . . ? F79A C79 F79C 43.8(17) . . ? F79B C79 C80 108.0(3) . . ? F79A C79 C80 108.3(4) . . ? F79C C79 C80 67.6(17) . . ? F79B C79 C19 111.3(3) . . ? F79A C79 C19 107.8(3) . . ? F79C C79 C19 113.6(11) . . ? C80 C79 C19 117.6(4) . . ? F80A C80 F80B 107.4(4) . . ? F80A C80 F81D 124.2(9) . . ? F80B C80 F81D 51.4(7) . . ? F80A C80 F81C 53.5(7) . . ? F80B C80 F81C 129.6(9) . . ? F81D C80 F81C 97.4(11) . . ? F80A C80 C79 107.6(4) . . ? F80B C80 C79 108.3(4) . . ? F81D C80 C79 127.6(9) . . ? F81C C80 C79 121.7(9) . . ? F80A C80 C81 109.7(4) . . ? F80B C80 C81 109.9(4) . . ? F81D C80 C81 58.6(8) . . ? F81C C80 C81 56.6(7) . . ? C79 C80 C81 113.7(4) . . ? F80A C80 F79C 62.3(10) . . ? F80B C80 F79C 97.8(10) . . ? F81D C80 F79C 149.0(12) . . ? F81C C80 F79C 107.2(12) . . ? C79 C80 F79C 52.1(9) . . ? C81 C80 F79C 152.1(10) . . ? F81A C81 F81B 108.0(4) . . ? F81A C81 F81C 49.7(7) . . ? F81B C81 F81C 122.6(10) . . ? F81A C81 F81D 129.9(9) . . ? F81B C81 F81D 54.8(7) . . ? F81C C81 F81D 96.6(12) . . ? F81A C81 C82 108.3(5) . . ? F81B C81 C82 110.3(4) . . ? F81C C81 C82 126.4(10) . . ? F81D C81 C82 121.8(9) . . ? F81A C81 C80 108.5(4) . . ? F81B C81 C80 109.4(5) . . ? F81C C81 C80 58.7(7) . . ? F81D C81 C80 55.2(7) . . ? C82 C81 C80 112.3(4) . . ? F81A C81 F82C 70.5(10) . . ? F81B C81 F82C 92.7(8) . . ? F81C C81 F82C 116.1(12) . . ? F81D C81 F82C 143.8(11) . . ? C82 C81 F82C 49.7(9) . . ? C80 C81 F82C 156.5(9) . . ? F82A C82 F82C 126.9(12) . . ? F82A C82 F82B 102.4(4) . . ? F82C C82 F82B 37.2(18) . . ? F82A C82 C81 110.0(4) . . ? F82C C82 C81 72.7(19) . . ? F82B C82 C81 107.7(4) . . ? F82A C82 C39 112.1(3) . . ? F82C C82 C39 113.1(11) . . ? F82B C82 C39 107.8(4) . . ? C81 C82 C39 115.9(4) . . ? F83B C83 F83A 106.4(3) . . ? F83B C83 C84 108.1(3) . . ? F83A C83 C84 108.1(3) . . ? F83B C83 C23 111.2(3) . . ? F83A C83 C23 109.3(3) . . ? C84 C83 C23 113.4(3) . . ? F84A C84 F84B 107.9(4) . . ? F84A C84 C85 110.3(3) . . ? F84B C84 C85 107.9(4) . . ? F84A C84 C83 110.0(4) . . ? F84B C84 C83 107.5(3) . . ? C85 C84 C83 113.1(3) . . ? F85B C85 F85A 107.7(4) . . ? F85B C85 C84 110.1(4) . . ? F85A C85 C84 109.6(4) . . ? F85B C85 C86 107.5(4) . . ? F85A C85 C86 107.8(3) . . ? C84 C85 C86 113.9(3) . . ? F86B C86 F86A 106.3(3) . . ? F86B C86 C85 108.2(3) . . ? F86A C86 C85 107.9(3) . . ? F86B C86 C24 109.8(3) . . ? F86A C86 C24 108.8(3) . . ? C85 C86 C24 115.5(3) . . ? F87B C87 F87A 107.4(3) . . ? F87B C87 C51 109.4(3) . . ? F87A C87 C51 108.5(3) . . ? F87B C87 C88 105.8(3) . . ? F87A C87 C88 106.9(3) . . ? C51 C87 C88 118.4(3) . . ? F88A C88 F88B 106.5(4) . . ? F88A C88 C89 108.9(3) . . ? F88B C88 C89 105.9(3) . . ? F88A C88 C87 108.9(3) . . ? F88B C88 C87 105.2(3) . . ? C89 C88 C87 120.6(4) . . ? F89B C89 F89A 106.7(3) . . ? F89B C89 C88 107.1(4) . . ? F89A C89 C88 108.6(3) . . ? F89B C89 C90 105.8(3) . . ? F89A C89 C90 108.1(4) . . ? C88 C89 C90 119.9(3) . . ? F90A C90 F90B 107.5(3) . . ? F90A C90 C64 110.0(4) . . ? F90B C90 C64 108.5(3) . . ? F90A C90 C89 105.3(3) . . ? F90B C90 C89 107.4(4) . . ? C64 C90 C89 117.7(3) . . ? F91A C91 F91B 104.0(4) . . ? F91A C91 F91C 36.7(10) . . ? F91B C91 F91C 133.5(10) . . ? F91A C91 C58 111.5(4) . . ? F91B C91 C58 107.9(3) . . ? F91C C91 C58 110.3(7) . . ? F91A C91 C92 105.7(4) . . ? F91B C91 C92 108.3(4) . . ? F91C C91 C92 75.2(11) . . ? C58 C91 C92 118.5(4) . . ? F91A C91 C92A 126.3(11) . . ? F91B C91 C92A 79.5(12) . . ? F91C C91 C92A 104.2(14) . . ? C58 C91 C92A 118.2(11) . . ? C92 C91 C92A 31.5(10) . . ? C92A C92 C93A 96(3) . . ? C92A C92 F92B 78(2) . . ? C93A C92 F92B 113.2(18) . . ? C92A C92 F92A 169(3) . . ? C93A C92 F92A 73.2(18) . . ? F92B C92 F92A 109.1(5) . . ? C92A C92 C93 63(3) . . ? C93A C92 C93 33.4(17) . . ? F92B C92 C93 106.0(5) . . ? F92A C92 C93 106.2(5) . . ? C92A C92 C91 79(2) . . ? C93A C92 C91 141(2) . . ? F92B C92 C91 104.0(4) . . ? F92A C92 C91 106.9(5) . . ? C93 C92 C91 124.0(5) . . ? C92A C92 F93C 137(3) . . ? C93A C92 F93C 41(2) . . ? F92B C92 F93C 113.1(9) . . ? F92A C92 F93C 32.6(11) . . ? C93 C92 F93C 74.1(12) . . ? C91 C92 F93C 131.8(10) . . ? C92A C92 F91C 123(3) . . ? C93A C92 F91C 136.8(19) . . ? F92B C92 F91C 93.6(7) . . ? F92A C92 F91C 66.0(9) . . ? C93 C92 F91C 160.4(7) . . ? C91 C92 F91C 48.4(8) . . ? F93C C92 F91C 98.3(14) . . ? C92 C92A F92C 167(4) . . ? C92 C92A C93 82(3) . . ? F92C C92A C93 90(3) . . ? C92 C92A F92B 66.2(19) . . ? F92C C92A F92B 126(2) . . ? C93 C92A F92B 110(2) . . ? C92 C92A F93B 136(3) . . ? F92C C92A F93B 35.4(14) . . ? C93 C92A F93B 54.3(14) . . ? F92B C92A F93B 130(2) . . ? C92 C92A C93A 52(3) . . ? F92C C92A C93A 120(3) . . ? C93 C92A C93A 30.8(17) . . ? F92B C92A C93A 91(2) . . ? F93B C92A C93A 85(2) . . ? C92 C92A C91 69(2) . . ? F92C C92A C91 110(2) . . ? C93 C92A C91 129(2) . . ? F92B C92A C91 96(2) . . ? F93B C92A C91 131.5(19) . . ? C93A C92A C91 110(2) . . ? C93A C93 F93A 80(3) . . ? C93A C93 C92A 93(4) . . ? F93A C93 C92A 113.9(13) . . ? C93A C93 F93B 165(3) . . ? F93A C93 F93B 107.9(4) . . ? C92A C93 F93B 72.2(14) . . ? C93A C93 C92 58(3) . . ? F93A C93 C92 106.8(5) . . ? C92A C93 C92 35.0(13) . . ? F93B C93 C92 106.9(5) . . ? C93A C93 C94 81(3) . . ? F93A C93 C94 104.4(4) . . ? C92A C93 C94 139.6(13) . . ? F93B C93 C94 108.4(5) . . ? C92 C93 C94 121.9(5) . . ? C93A C93 F92C 134(3) . . ? F93A C93 F92C 117.1(6) . . ? C92A C93 F92C 41.8(16) . . ? F93B C93 F92C 30.5(7) . . ? C92 C93 F92C 76.5(8) . . ? C94 C93 F92C 127.4(7) . . ? C93 C93A F93C 176(6) . . ? C93 C93A C92 89(3) . . ? F93C C93A C92 94(4) . . ? C93 C93A F93A 66(2) . . ? F93C C93A F93A 116(3) . . ? C92 C93A F93A 114(3) . . ? C93 C93A F92A 144(4) . . ? F93C C93A F92A 39(2) . . ? C92 C93A F92A 55.8(19) . . ? F93A C93A F92A 132(3) . . ? C93 C93A C92A 57(3) . . ? F93C C93A C92A 127(4) . . ? C92 C93A C92A 32.4(15) . . ? F93A C93A C92A 95(2) . . ? F92A C93A C92A 88(3) . . ? C93 C93A C94 69(3) . . ? F93C C93A C94 107(3) . . ? C92 C93A C94 132(3) . . ? F93A C93A C94 95(3) . . ? F92A C93A C94 127(2) . . ? C92A C93A C94 114(3) . . ? F94B C94 F94A 107.0(4) . . ? F94B C94 C61 109.4(4) . . ? F94A C94 C61 108.5(3) . . ? F94B C94 C93 103.8(4) . . ? F94A C94 C93 109.1(4) . . ? C61 C94 C93 118.5(4) . . ? F94B C94 C93A 126.7(12) . . ? F94A C94 C93A 83.1(13) . . ? C61 C94 C93A 116.5(13) . . ? C93 C94 C93A 29.7(11) . . ? _diffrn_measured_fraction_theta_max 0.803 _diffrn_reflns_theta_full 32.60 _diffrn_measured_fraction_theta_full 0.911 _refine_diff_density_max 0.712 _refine_diff_density_min -0.629 _refine_diff_density_rms 0.085 # Attachment '- XC4FP5P2.CIF' data_xc4fp5p2 _database_code_depnum_ccdc_archive 'CCDC 746554' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C94 F48' _chemical_formula_weight 2040.94 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 Orthorhombic _symmetry_space_group_name_H-M Pbca loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 21.4000(10) _cell_length_b 19.7300(10) _cell_length_c 30.490(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 12873.5(12) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 38000 _cell_measurement_theta_min 5 _cell_measurement_theta_max 31 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.03 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.106 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7968 _exptl_absorpt_coefficient_mu 0.221 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.90500 _diffrn_radiation_type synchrotron _diffrn_radiation_source 'BL14.2, PSF, BESSY, Berlin, Germany' _diffrn_radiation_monochromator Cu(113) _diffrn_measurement_device_type MAR225 _diffrn_measurement_method CCD _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 141713 _diffrn_reflns_av_R_equivalents 0.1872 _diffrn_reflns_av_sigmaI/netI 0.0869 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_theta_min 2.42 _diffrn_reflns_theta_max 35.46 _reflns_number_total 14027 _reflns_number_gt 6610 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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. One C4F8 cyclo group is disordered. ; _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^)+(0.0800P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens none _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 14027 _refine_ls_number_parameters 1306 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.1940 _refine_ls_R_factor_gt 0.0793 _refine_ls_wR_factor_ref 0.1983 _refine_ls_wR_factor_gt 0.1823 _refine_ls_goodness_of_fit_ref 1.199 _refine_ls_restrained_S_all 1.198 _refine_ls_shift/su_max 0.025 _refine_ls_shift/su_mean 0.001 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 F71A F 0.34023(15) 0.66071(18) 0.18691(10) 0.0551(9) Uani 1 1 d . . . F71B F 0.36204(16) 0.76169(16) 0.16338(13) 0.0621(10) Uani 1 1 d . . . F72A F 0.42923(14) 0.65992(16) 0.13190(11) 0.0530(8) Uani 1 1 d . . . F72B F 0.38225(16) 0.72602(16) 0.08368(13) 0.0622(10) Uani 1 1 d . . . F73A F 0.40486(14) 0.58763(16) 0.06854(11) 0.0540(9) Uani 1 1 d . . . F73B F 0.33329(15) 0.56608(15) 0.11874(11) 0.0514(8) Uani 1 1 d . . . F74A F 0.29439(14) 0.55372(15) 0.03812(11) 0.0500(8) Uani 1 1 d . . . F74B F 0.33084(15) 0.64990(16) 0.01659(11) 0.0552(9) Uani 1 1 d . . . F75A F 0.30054(19) 0.81559(19) 0.24846(13) 0.0765(12) Uani 1 1 d . . . F75B F 0.31752(16) 0.87563(19) 0.19136(11) 0.0635(10) Uani 1 1 d . . . F76A F 0.31104(17) 0.95072(17) 0.25921(12) 0.0634(10) Uani 1 1 d . . . F76B F 0.2254(3) 0.8977(2) 0.28697(12) 0.1015(17) Uani 1 1 d . . . F77A F 0.21764(18) 1.02787(17) 0.25918(13) 0.0677(10) Uani 1 1 d . . . F77B F 0.2406(2) 0.9896(2) 0.19012(12) 0.0915(16) Uani 1 1 d . . . F78A F 0.1152(2) 0.9585(2) 0.26466(14) 0.0865(14) Uani 1 1 d . . . F78B F 0.1221(2) 1.01344(16) 0.20470(13) 0.0760(12) Uani 1 1 d . . . F79A F 0.19362(14) 0.47585(14) 0.03216(10) 0.0417(7) Uani 1 1 d . . . F79B F 0.09752(14) 0.47182(14) 0.00845(10) 0.0433(7) Uani 1 1 d . . . F80A F 0.16389(14) 0.43413(13) 0.11031(9) 0.0392(7) Uani 1 1 d . . . F80B F 0.12619(15) 0.37143(13) 0.05825(10) 0.0491(8) Uani 1 1 d . . . F81A F 0.00996(14) 0.43873(13) 0.07202(10) 0.0447(8) Uani 1 1 d . . . F81B F 0.04804(15) 0.36456(13) 0.11759(11) 0.0498(8) Uani 1 1 d . . . F82A F -0.02017(14) 0.46494(14) 0.15213(10) 0.0437(7) Uani 1 1 d . . . F82B F 0.07459(13) 0.45110(13) 0.17708(10) 0.0396(7) Uani 1 1 d . . . F83A F 0.17368(17) 0.62677(16) 0.29507(10) 0.0556(9) Uani 1 1 d . . . F83B F 0.23251(18) 0.7143(2) 0.29220(11) 0.0722(11) Uani 1 1 d . . . F84A F 0.1674(3) 0.7945(2) 0.33031(14) 0.0515(11) Uani 0.75 1 d P . . F84B F 0.15405(17) 0.69718(18) 0.36425(10) 0.0590(9) Uani 1 1 d . . . F84C F 0.0761(10) 0.6576(15) 0.3242(8) 0.102(8) Uani 0.25 1 d P . . F85A F 0.05576(17) 0.7677(2) 0.36813(11) 0.0653(10) Uani 1 1 d . . . F85B F 0.0435(3) 0.6803(2) 0.32219(16) 0.0448(11) Uani 0.75 1 d P . . F85C F 0.1302(8) 0.8271(9) 0.3286(6) 0.072(5) Uani 0.25 1 d P . . F86A F 0.0549(2) 0.85702(18) 0.30588(12) 0.0832(13) Uani 1 1 d . . . F86B F -0.02164(17) 0.7857(2) 0.30127(11) 0.0664(10) Uani 1 1 d . . . F87A F -0.0363(2) 0.97866(19) 0.20982(12) 0.0776(12) Uani 1 1 d . . . F87B F 0.0182(2) 1.03183(16) 0.16184(16) 0.0830(13) Uani 1 1 d . . . F88A F -0.09758(19) 1.05781(18) 0.15820(13) 0.0743(11) Uani 1 1 d . . . F88B F -0.1286(2) 0.9469(2) 0.15604(15) 0.0822(13) Uani 1 1 d . . . F89A F -0.14269(19) 1.03222(18) 0.08634(14) 0.0775(12) Uani 1 1 d . . . F89B F -0.0374(2) 1.03504(18) 0.08061(16) 0.0888(14) Uani 1 1 d . . . F90A F -0.08995(17) 0.95705(18) 0.02553(12) 0.0668(10) Uani 1 1 d . . . F90B F -0.15139(15) 0.90535(16) 0.07052(13) 0.0619(10) Uani 1 1 d . . . F91A F -0.11804(14) 0.54136(14) 0.15860(10) 0.0446(8) Uani 1 1 d . . . F91B F -0.15417(13) 0.63344(16) 0.18798(10) 0.0456(8) Uani 1 1 d . . . F92A F -0.22907(14) 0.58222(16) 0.13124(11) 0.0529(8) Uani 1 1 d . . . F92B F -0.15814(14) 0.57036(15) 0.08017(11) 0.0486(8) Uani 1 1 d . . . F93A F -0.20627(14) 0.72236(16) 0.12780(10) 0.0469(8) Uani 1 1 d . . . F93B F -0.25333(13) 0.66784(16) 0.07479(10) 0.0471(8) Uani 1 1 d . . . F94A F -0.16408(14) 0.67925(16) 0.02057(9) 0.0459(8) Uani 1 1 d . . . F94B F -0.18692(14) 0.77488(15) 0.05267(10) 0.0479(8) Uani 1 1 d . . . C1 C 0.2630(2) 0.7174(2) 0.14581(17) 0.0345(12) Uani 1 1 d . . . C2 C 0.2515(2) 0.7609(2) 0.10567(17) 0.0340(12) Uani 1 1 d . . . C3 C 0.2476(2) 0.7301(2) 0.06533(17) 0.0337(12) Uani 1 1 d . . . C4 C 0.2403(2) 0.6521(2) 0.06022(17) 0.0343(12) Uani 1 1 d . . . C5 C 0.2103(2) 0.6218(2) 0.10089(17) 0.0321(11) Uani 1 1 d . . . C6 C 0.2269(2) 0.6497(2) 0.14057(17) 0.0320(11) Uani 1 1 d . . . C7 C 0.1939(2) 0.6364(2) 0.17872(16) 0.0296(11) Uani 1 1 d . . . C8 C 0.1979(2) 0.6973(3) 0.20701(17) 0.0371(12) Uani 1 1 d . . . C9 C 0.2319(2) 0.7451(2) 0.18753(18) 0.0368(12) Uani 1 1 d . . . C10 C 0.2192(2) 0.8212(2) 0.19583(17) 0.0368(12) Uani 1 1 d . . . C11 C 0.2047(2) 0.8532(2) 0.15148(17) 0.0374(13) Uani 1 1 d . . . C12 C 0.2280(2) 0.8294(2) 0.11040(17) 0.0371(12) Uani 1 1 d . . . C13 C 0.2054(2) 0.8617(2) 0.07301(17) 0.0341(12) Uani 1 1 d . . . C14 C 0.2053(2) 0.8301(2) 0.03098(17) 0.0367(12) Uani 1 1 d . . . C15 C 0.2240(2) 0.7626(2) 0.02848(17) 0.0325(11) Uani 1 1 d . . . C16 C 0.1922(2) 0.7166(2) 0.00043(16) 0.0346(12) Uani 1 1 d . . . C17 C 0.1943(2) 0.6506(2) 0.02083(16) 0.0345(12) Uani 1 1 d . . . C18 C 0.1432(2) 0.6102(2) 0.01908(16) 0.0332(11) Uani 1 1 d . . . C19 C 0.1240(2) 0.5619(2) 0.05637(16) 0.0320(11) Uani 1 1 d . . . C20 C 0.1568(2) 0.5801(2) 0.09907(16) 0.0286(11) Uani 1 1 d . . . C21 C 0.1227(2) 0.5683(2) 0.13714(15) 0.0283(11) Uani 1 1 d . . . C22 C 0.1422(2) 0.5944(2) 0.17721(16) 0.0311(11) Uani 1 1 d . . . C23 C 0.0878(2) 0.6105(2) 0.20402(16) 0.0333(11) Uani 1 1 d . . . C24 C 0.0892(2) 0.6679(2) 0.23115(16) 0.0354(12) Uani 1 1 d . . . C25 C 0.1487(2) 0.7080(3) 0.24193(16) 0.0380(12) Uani 1 1 d . . . C26 C 0.1253(2) 0.7816(3) 0.23837(16) 0.0357(12) Uani 1 1 d . . . C27 C 0.1560(3) 0.8306(2) 0.21814(16) 0.0375(12) Uani 1 1 d . . . C28 C 0.1248(3) 0.8947(2) 0.19952(17) 0.0388(13) Uani 1 1 d . . . C29 C 0.1518(2) 0.8948(2) 0.15370(16) 0.0351(12) Uani 1 1 d . . . C30 C 0.1191(3) 0.9149(2) 0.11534(17) 0.0371(13) Uani 1 1 d . . . C31 C 0.1502(2) 0.9051(2) 0.07525(18) 0.0364(12) Uani 1 1 d . . . C32 C 0.1183(2) 0.8989(2) 0.03461(18) 0.0368(12) Uani 1 1 d . . . C33 C 0.1512(2) 0.8533(2) 0.00626(17) 0.0356(12) Uani 1 1 d . . . C34 C 0.1189(2) 0.8082(2) -0.01991(16) 0.0357(12) Uani 1 1 d . . . C35 C 0.1399(2) 0.7381(2) -0.02309(16) 0.0348(12) Uani 1 1 d . . . C36 C 0.0860(2) 0.6958(2) -0.02502(15) 0.0331(11) Uani 1 1 d . . . C37 C 0.0882(2) 0.6343(2) -0.00274(16) 0.0345(12) Uani 1 1 d . . . C38 C 0.0350(2) 0.6149(2) 0.02309(16) 0.0329(11) Uani 1 1 d . . . C39 C 0.0538(2) 0.5791(2) 0.06012(16) 0.0288(11) Uani 1 1 d . . . C40 C 0.0207(2) 0.5813(2) 0.09887(16) 0.0291(11) Uani 1 1 d . . . C41 C 0.0530(2) 0.5521(2) 0.13894(16) 0.0313(11) Uani 1 1 d . . . C42 C 0.0343(2) 0.5917(2) 0.18032(16) 0.0334(12) Uani 1 1 d . . . C43 C -0.0180(2) 0.6325(2) 0.18268(16) 0.0333(11) Uani 1 1 d . . . C44 C -0.0156(2) 0.6924(2) 0.20888(16) 0.0335(11) Uani 1 1 d . . . C45 C 0.0373(2) 0.7093(3) 0.23310(17) 0.0364(12) Uani 1 1 d . . . C46 C 0.0551(2) 0.7818(3) 0.24630(17) 0.0368(12) Uani 1 1 d . . . C47 C 0.0251(3) 0.8323(3) 0.21509(17) 0.0392(13) Uani 1 1 d . . . C48 C 0.0540(3) 0.8846(3) 0.19546(17) 0.0405(13) Uani 1 1 d . . . C49 C 0.0157(3) 0.9116(2) 0.15691(18) 0.0386(13) Uani 1 1 d . . . C50 C 0.0514(2) 0.9178(2) 0.11463(18) 0.0364(12) Uani 1 1 d . . . C51 C 0.0211(3) 0.9078(2) 0.07586(18) 0.0396(13) Uani 1 1 d . . . C52 C 0.0524(3) 0.8979(2) 0.03559(18) 0.0386(13) Uani 1 1 d . . . C53 C 0.0191(2) 0.8524(2) 0.00820(17) 0.0369(12) Uani 1 1 d . . . C54 C 0.0514(2) 0.8075(2) -0.01916(16) 0.0349(12) Uani 1 1 d . . . C55 C 0.0311(2) 0.7394(2) -0.02229(16) 0.0342(12) Uani 1 1 d . . . C56 C -0.0207(2) 0.7199(2) 0.00219(17) 0.0355(12) Uani 1 1 d . . . C57 C -0.0178(2) 0.6560(2) 0.02552(16) 0.0321(11) Uani 1 1 d . . . C58 C -0.0508(2) 0.6606(2) 0.06489(16) 0.0312(11) Uani 1 1 d . . . C59 C -0.0335(2) 0.6234(2) 0.10154(16) 0.0312(11) Uani 1 1 d . . . C60 C -0.0646(2) 0.6426(2) 0.14427(16) 0.0320(11) Uani 1 1 d . . . C61 C -0.0719(2) 0.7218(3) 0.14612(17) 0.0353(12) Uani 1 1 d . . . C62 C -0.0495(2) 0.7456(3) 0.18639(17) 0.0350(12) Uani 1 1 d . . . C63 C -0.0294(2) 0.8126(3) 0.18889(17) 0.0379(13) Uani 1 1 d . . . C64 C -0.0331(2) 0.8535(2) 0.15174(19) 0.0391(13) Uani 1 1 d . . . C65 C -0.0572(2) 0.8315(2) 0.11285(17) 0.0353(12) Uani 1 1 d . . . C66 C -0.0445(2) 0.8757(3) 0.07254(18) 0.0405(13) Uani 1 1 d . . . C67 C -0.0363(2) 0.8319(2) 0.03144(17) 0.0359(12) Uani 1 1 d . . . C68 C -0.0558(2) 0.7659(2) 0.02843(17) 0.0362(12) Uani 1 1 d . . . C69 C -0.0876(2) 0.7272(2) 0.06647(17) 0.0346(12) Uani 1 1 d . . . C70 C -0.0767(2) 0.7634(2) 0.10984(17) 0.0356(12) Uani 1 1 d . . . C71 C 0.3339(3) 0.7028(3) 0.15220(17) 0.0385(13) Uani 1 1 d . . . C72 C 0.3732(3) 0.6745(3) 0.1150(2) 0.0517(15) Uani 1 1 d . . . C73 C 0.3535(3) 0.6123(3) 0.0883(2) 0.0507(15) Uani 1 1 d . . . C74 C 0.3033(2) 0.6181(3) 0.05022(17) 0.0373(12) Uani 1 1 d . . . C75 C 0.2737(3) 0.8585(3) 0.21940(18) 0.0431(13) Uani 1 1 d . . . C76 C 0.2583(3) 0.9206(4) 0.2475(3) 0.079(2) Uani 1 1 d . . . C77 C 0.2129(4) 0.9728(3) 0.2332(3) 0.086(3) Uani 1 1 d . . . C78 C 0.1435(3) 0.9596(3) 0.22571(19) 0.0453(14) Uani 1 1 d . . . C79 C 0.1333(3) 0.4860(2) 0.04358(17) 0.0365(12) Uani 1 1 d . . . C80 C 0.1193(3) 0.4311(2) 0.07916(18) 0.0391(13) Uani 1 1 d . . . C81 C 0.0544(3) 0.4292(2) 0.10247(18) 0.0385(13) Uani 1 1 d . . . C82 C 0.0414(2) 0.4750(2) 0.14292(18) 0.0380(13) Uani 1 1 d . . . C83 C 0.1730(3) 0.6937(3) 0.28823(18) 0.0440(13) Uani 1 1 d . . . C84 C 0.1383(4) 0.7280(4) 0.3268(2) 0.070(2) Uani 1 1 d . . . C85 C 0.0702(4) 0.7420(4) 0.3277(3) 0.042(2) Uani 0.75 1 d P . . C85A C 0.0862(14) 0.7795(19) 0.3277(10) 0.059(8) Uani 0.25 1 d PU . . C86 C 0.0398(3) 0.7941(3) 0.29435(18) 0.0440(14) Uani 1 1 d . . . C87 C -0.0196(3) 0.9798(3) 0.1674(2) 0.0529(16) Uani 1 1 d . . . C88 C -0.0799(4) 0.9967(4) 0.1426(3) 0.078(2) Uani 1 1 d . . . C89 C -0.0892(4) 0.9963(4) 0.0947(3) 0.082(3) Uani 1 1 d . . . C90 C -0.0949(3) 0.9321(3) 0.0669(2) 0.0471(14) Uani 1 1 d . . . C91 C -0.1273(2) 0.6073(3) 0.15151(17) 0.0377(12) Uani 1 1 d . . . C92 C -0.1777(2) 0.6100(3) 0.11387(19) 0.0438(14) Uani 1 1 d . . . C93 C -0.1979(2) 0.6789(3) 0.09425(18) 0.0420(13) Uani 1 1 d . . . C94 C -0.1577(2) 0.7146(2) 0.05822(18) 0.0377(12) 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 F71A 0.0448(19) 0.068(2) 0.053(2) 0.0068(17) -0.0105(16) 0.0072(17) F71B 0.0454(19) 0.0439(19) 0.097(3) -0.0083(18) -0.0105(19) -0.0089(15) F72A 0.0353(17) 0.0523(19) 0.071(2) -0.0018(17) -0.0098(16) 0.0052(15) F72B 0.049(2) 0.0447(19) 0.093(3) 0.0203(19) 0.0131(19) -0.0013(16) F73A 0.0396(18) 0.0521(19) 0.070(2) -0.0014(17) 0.0071(17) 0.0124(15) F73B 0.0488(18) 0.0394(17) 0.066(2) 0.0193(16) 0.0063(17) 0.0049(15) F74A 0.0456(18) 0.0337(16) 0.071(2) -0.0019(15) 0.0074(16) 0.0052(14) F74B 0.0517(19) 0.0537(19) 0.060(2) 0.0187(17) 0.0162(17) 0.0150(16) F75A 0.091(3) 0.067(2) 0.071(3) 0.019(2) -0.042(2) -0.034(2) F75B 0.055(2) 0.082(3) 0.054(2) -0.0202(18) 0.0094(18) -0.034(2) F76A 0.064(2) 0.055(2) 0.071(2) -0.0212(18) -0.0114(19) -0.0140(18) F76B 0.163(5) 0.102(3) 0.039(2) -0.002(2) -0.002(3) -0.077(3) F77A 0.075(2) 0.0432(19) 0.084(3) -0.0276(18) -0.003(2) -0.0122(17) F77B 0.149(4) 0.075(3) 0.050(2) 0.0003(19) 0.003(3) -0.071(3) F78A 0.110(3) 0.073(3) 0.077(3) -0.045(2) 0.035(3) -0.040(2) F78B 0.119(3) 0.0286(17) 0.081(3) -0.0126(17) -0.028(2) -0.0006(19) F79A 0.0465(18) 0.0320(15) 0.0468(18) -0.0047(13) 0.0056(15) 0.0067(13) F79B 0.058(2) 0.0309(15) 0.0407(18) -0.0074(13) -0.0049(15) -0.0025(14) F80A 0.0477(17) 0.0272(14) 0.0427(18) 0.0001(12) -0.0066(15) 0.0035(13) F80B 0.067(2) 0.0217(14) 0.059(2) -0.0096(13) 0.0045(17) 0.0044(14) F81A 0.0508(18) 0.0294(15) 0.0539(19) -0.0059(14) -0.0094(16) -0.0049(14) F81B 0.063(2) 0.0200(14) 0.067(2) 0.0025(14) 0.0042(17) -0.0043(14) F82A 0.0395(17) 0.0288(15) 0.063(2) 0.0079(14) 0.0029(15) -0.0087(13) F82B 0.0440(17) 0.0274(14) 0.0474(18) 0.0118(13) -0.0034(15) 0.0040(13) F83A 0.077(2) 0.0427(18) 0.0468(19) 0.0069(15) -0.0070(17) 0.0039(17) F83B 0.072(3) 0.092(3) 0.053(2) 0.017(2) -0.0186(19) -0.035(2) F84A 0.065(3) 0.040(2) 0.050(3) -0.009(2) -0.005(2) -0.008(2) F84B 0.070(2) 0.070(2) 0.0374(19) 0.0073(17) -0.0003(17) 0.0026(19) F84C 0.065(14) 0.16(2) 0.087(14) 0.006(14) 0.001(12) 0.022(13) F85A 0.070(2) 0.090(3) 0.037(2) -0.0058(18) 0.0046(18) 0.011(2) F85B 0.054(3) 0.041(3) 0.039(3) 0.007(2) 0.002(3) -0.011(2) F85C 0.051(10) 0.077(11) 0.089(12) -0.017(9) -0.013(9) 0.010(9) F86A 0.148(4) 0.044(2) 0.058(2) -0.0155(17) 0.024(2) -0.017(2) F86B 0.056(2) 0.092(3) 0.052(2) -0.0121(19) 0.0121(18) -0.004(2) F87A 0.116(3) 0.060(2) 0.057(2) -0.0074(19) 0.024(2) 0.033(2) F87B 0.080(3) 0.0281(18) 0.141(4) -0.022(2) 0.016(3) -0.0023(18) F88A 0.086(3) 0.051(2) 0.086(3) -0.0151(19) 0.002(2) 0.032(2) F88B 0.078(3) 0.060(2) 0.108(3) 0.011(2) 0.043(2) 0.025(2) F89A 0.083(3) 0.050(2) 0.099(3) -0.006(2) -0.012(2) 0.029(2) F89B 0.079(3) 0.040(2) 0.148(4) 0.025(2) 0.033(3) 0.007(2) F90A 0.066(2) 0.058(2) 0.076(3) 0.0343(19) 0.008(2) 0.0203(18) F90B 0.0440(19) 0.0427(18) 0.099(3) 0.0142(18) 0.0059(19) 0.0084(15) F91A 0.0410(17) 0.0331(16) 0.060(2) 0.0100(14) 0.0024(15) -0.0067(13) F91B 0.0395(17) 0.0524(18) 0.0449(19) 0.0055(15) 0.0092(15) -0.0075(15) F92A 0.0397(18) 0.056(2) 0.063(2) 0.0181(17) -0.0024(16) -0.0134(16) F92B 0.0473(18) 0.0418(17) 0.057(2) -0.0055(15) -0.0026(16) -0.0060(15) F93A 0.0401(17) 0.0518(18) 0.0489(19) -0.0039(16) 0.0042(15) 0.0031(14) F93B 0.0341(16) 0.0556(19) 0.0516(19) 0.0074(15) -0.0086(15) -0.0029(14) F94A 0.0432(17) 0.0554(19) 0.0390(18) -0.0017(15) -0.0069(14) -0.0008(15) F94B 0.0410(17) 0.0406(17) 0.062(2) 0.0081(15) -0.0013(15) 0.0083(14) C1 0.033(3) 0.030(3) 0.040(3) 0.001(2) -0.001(2) -0.002(2) C2 0.030(3) 0.027(2) 0.045(3) 0.000(2) 0.000(2) -0.005(2) C3 0.029(3) 0.025(2) 0.047(3) 0.001(2) 0.003(2) -0.002(2) C4 0.034(3) 0.025(2) 0.044(3) 0.003(2) 0.009(2) -0.004(2) C5 0.030(3) 0.023(2) 0.043(3) 0.000(2) -0.002(2) 0.002(2) C6 0.024(2) 0.025(2) 0.048(3) 0.000(2) 0.001(2) 0.0042(19) C7 0.030(3) 0.024(2) 0.035(3) -0.003(2) -0.007(2) 0.003(2) C8 0.036(3) 0.039(3) 0.036(3) -0.003(2) -0.006(2) 0.006(2) C9 0.033(3) 0.033(3) 0.045(3) -0.003(2) -0.011(2) -0.005(2) C10 0.038(3) 0.031(3) 0.041(3) -0.004(2) -0.004(2) -0.003(2) C11 0.047(3) 0.025(2) 0.041(3) -0.007(2) -0.004(3) -0.011(2) C12 0.036(3) 0.029(2) 0.046(3) 0.000(2) -0.002(2) -0.010(2) C13 0.037(3) 0.025(2) 0.041(3) 0.004(2) -0.001(2) -0.008(2) C14 0.040(3) 0.030(3) 0.040(3) 0.001(2) 0.005(2) -0.008(2) C15 0.033(3) 0.026(2) 0.039(3) 0.005(2) 0.006(2) 0.006(2) C16 0.038(3) 0.033(3) 0.034(3) 0.003(2) 0.005(2) -0.001(2) C17 0.037(3) 0.032(3) 0.034(3) 0.006(2) 0.002(2) 0.003(2) C18 0.037(3) 0.031(3) 0.031(3) -0.002(2) 0.001(2) 0.004(2) C19 0.040(3) 0.024(2) 0.033(3) 0.000(2) 0.000(2) 0.004(2) C20 0.030(3) 0.018(2) 0.038(3) 0.003(2) -0.001(2) 0.0047(19) C21 0.037(3) 0.019(2) 0.028(3) 0.0021(19) -0.006(2) -0.001(2) C22 0.035(3) 0.024(2) 0.035(3) 0.003(2) 0.001(2) 0.003(2) C23 0.039(3) 0.031(2) 0.030(3) 0.003(2) -0.005(2) -0.002(2) C24 0.038(3) 0.035(3) 0.033(3) 0.005(2) 0.003(2) -0.002(2) C25 0.043(3) 0.038(3) 0.033(3) -0.002(2) -0.007(2) -0.001(2) C26 0.043(3) 0.035(3) 0.029(3) -0.008(2) -0.002(2) 0.003(2) C27 0.048(3) 0.031(3) 0.033(3) -0.008(2) 0.000(3) -0.005(2) C28 0.049(3) 0.026(2) 0.042(3) -0.005(2) 0.002(3) -0.003(2) C29 0.046(3) 0.024(2) 0.035(3) -0.005(2) -0.003(2) -0.007(2) C30 0.048(3) 0.018(2) 0.045(3) 0.000(2) -0.001(3) -0.004(2) C31 0.045(3) 0.018(2) 0.046(3) 0.004(2) 0.003(3) -0.005(2) C32 0.045(3) 0.020(2) 0.046(3) 0.006(2) 0.002(3) -0.005(2) C33 0.041(3) 0.029(3) 0.036(3) 0.007(2) 0.003(2) -0.002(2) C34 0.041(3) 0.034(3) 0.032(3) 0.010(2) 0.004(2) 0.002(2) C35 0.042(3) 0.033(3) 0.029(3) 0.002(2) 0.002(2) -0.002(2) C36 0.039(3) 0.036(3) 0.025(3) -0.004(2) 0.001(2) -0.001(2) C37 0.040(3) 0.031(3) 0.032(3) -0.005(2) -0.003(2) -0.001(2) C38 0.037(3) 0.025(2) 0.037(3) -0.004(2) -0.004(2) -0.004(2) C39 0.034(3) 0.020(2) 0.032(3) -0.003(2) -0.006(2) -0.001(2) C40 0.031(3) 0.019(2) 0.037(3) 0.000(2) -0.003(2) -0.004(2) C41 0.033(3) 0.023(2) 0.038(3) 0.005(2) -0.003(2) -0.002(2) C42 0.042(3) 0.028(3) 0.030(3) 0.007(2) 0.004(2) 0.000(2) C43 0.039(3) 0.030(3) 0.031(3) 0.006(2) 0.006(2) -0.001(2) C44 0.034(3) 0.035(3) 0.031(3) 0.000(2) 0.009(2) 0.000(2) C45 0.040(3) 0.036(3) 0.033(3) 0.003(2) 0.006(2) -0.003(2) C46 0.042(3) 0.034(3) 0.034(3) -0.010(2) 0.007(2) -0.002(2) C47 0.047(3) 0.032(3) 0.039(3) -0.005(2) 0.009(3) 0.005(2) C48 0.057(4) 0.028(3) 0.036(3) -0.010(2) 0.006(3) -0.004(2) C49 0.047(3) 0.024(2) 0.045(3) -0.006(2) 0.000(3) -0.002(2) C50 0.047(3) 0.017(2) 0.046(3) -0.001(2) 0.002(3) 0.001(2) C51 0.048(3) 0.022(2) 0.049(4) 0.002(2) 0.000(3) 0.005(2) C52 0.048(3) 0.022(2) 0.047(3) 0.010(2) 0.001(3) 0.004(2) C53 0.044(3) 0.028(3) 0.039(3) 0.012(2) -0.008(3) 0.001(2) C54 0.037(3) 0.033(3) 0.034(3) 0.009(2) -0.002(2) 0.002(2) C55 0.042(3) 0.031(3) 0.029(3) 0.003(2) -0.003(2) 0.002(2) C56 0.036(3) 0.033(3) 0.038(3) 0.008(2) -0.006(2) 0.000(2) C57 0.035(3) 0.030(2) 0.032(3) 0.004(2) -0.003(2) -0.003(2) C58 0.032(3) 0.026(2) 0.036(3) 0.001(2) -0.008(2) -0.001(2) C59 0.036(3) 0.027(2) 0.031(3) 0.000(2) -0.002(2) -0.005(2) C60 0.032(3) 0.030(2) 0.034(3) 0.005(2) -0.001(2) -0.001(2) C61 0.030(3) 0.033(3) 0.043(3) -0.001(2) 0.003(2) 0.001(2) C62 0.031(3) 0.035(3) 0.039(3) -0.003(2) 0.007(2) 0.000(2) C63 0.042(3) 0.032(3) 0.040(3) -0.011(2) 0.007(3) 0.002(2) C64 0.040(3) 0.027(3) 0.050(4) -0.004(2) 0.008(3) 0.006(2) C65 0.032(3) 0.031(3) 0.043(3) -0.003(2) 0.002(2) 0.010(2) C66 0.040(3) 0.030(3) 0.052(4) 0.006(2) 0.001(3) 0.003(2) C67 0.037(3) 0.030(3) 0.041(3) 0.011(2) -0.005(2) 0.004(2) C68 0.033(3) 0.034(3) 0.042(3) 0.007(2) 0.000(2) 0.001(2) C69 0.035(3) 0.029(2) 0.040(3) 0.004(2) -0.004(2) 0.004(2) C70 0.031(3) 0.030(3) 0.045(3) 0.003(2) 0.004(2) -0.001(2) C71 0.043(3) 0.029(3) 0.043(3) 0.005(2) -0.011(3) -0.007(2) C72 0.034(3) 0.056(4) 0.065(4) 0.005(3) -0.003(3) 0.006(3) C73 0.044(3) 0.039(3) 0.069(4) -0.002(3) 0.009(3) 0.004(3) C74 0.037(3) 0.037(3) 0.038(3) 0.004(2) 0.007(2) -0.002(2) C75 0.049(3) 0.045(3) 0.035(3) -0.001(3) -0.001(3) -0.007(3) C76 0.059(4) 0.069(5) 0.108(6) -0.048(5) -0.024(4) -0.001(4) C77 0.074(5) 0.045(4) 0.140(8) -0.046(5) -0.039(5) -0.002(4) C78 0.061(4) 0.035(3) 0.040(3) -0.010(3) 0.003(3) -0.001(3) C79 0.044(3) 0.031(3) 0.035(3) -0.008(2) -0.006(3) 0.004(2) C80 0.049(3) 0.026(3) 0.042(3) -0.008(2) -0.002(3) 0.000(2) C81 0.046(3) 0.019(2) 0.050(3) 0.004(2) -0.005(3) -0.004(2) C82 0.040(3) 0.026(3) 0.049(3) 0.010(2) -0.001(3) -0.002(2) C83 0.052(4) 0.034(3) 0.046(3) 0.003(3) -0.001(3) -0.005(3) C84 0.092(6) 0.076(5) 0.043(4) 0.004(3) -0.001(4) 0.031(4) C85 0.049(5) 0.037(5) 0.041(5) -0.001(4) 0.008(4) -0.002(4) C85A 0.056(16) 0.079(18) 0.042(15) 0.019(15) 0.022(13) -0.007(16) C86 0.049(4) 0.041(3) 0.042(3) -0.002(3) 0.009(3) -0.006(3) C87 0.060(4) 0.034(3) 0.065(4) -0.011(3) 0.010(3) -0.004(3) C88 0.098(6) 0.060(4) 0.077(5) -0.024(4) -0.008(5) 0.049(4) C89 0.089(6) 0.055(4) 0.100(6) -0.008(4) -0.031(5) 0.042(4) C90 0.048(4) 0.035(3) 0.059(4) 0.008(3) -0.001(3) 0.005(3) C91 0.039(3) 0.037(3) 0.038(3) 0.003(2) 0.005(3) -0.001(2) C92 0.037(3) 0.045(3) 0.050(4) 0.011(3) 0.006(3) -0.011(3) C93 0.033(3) 0.051(3) 0.043(3) 0.002(3) -0.004(3) -0.005(2) C94 0.037(3) 0.030(3) 0.046(3) 0.002(2) -0.003(3) 0.003(2) _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 F71A C71 1.352(6) . ? F71B C71 1.352(6) . ? F72A C72 1.337(6) . ? F72B C72 1.408(7) . ? F73A C73 1.345(6) . ? F73B C73 1.372(7) . ? F74A C74 1.337(6) . ? F74B C74 1.339(6) . ? F75A C75 1.353(7) . ? F75B C75 1.313(6) . ? F76A C76 1.325(7) . ? F76B C76 1.466(10) . ? F77A C77 1.348(7) . ? F77B C77 1.479(10) . ? F78A C78 1.334(7) . ? F78B C78 1.322(7) . ? F79A C79 1.352(6) . ? F79B C79 1.346(6) . ? F80A C80 1.348(6) . ? F80B C80 1.346(6) . ? F81A C81 1.342(6) . ? F81B C81 1.363(5) . ? F82A C82 1.361(6) . ? F82B C82 1.346(6) . ? F83A C83 1.337(6) . ? F83B C83 1.342(7) . ? F84A F85C 1.025(16) . ? F84A C84 1.457(9) . ? F84A C85A 1.77(3) . ? F84B C84 1.337(7) . ? F84C F85B 0.83(2) . ? F84C C85 1.67(3) . ? F85A C85 1.368(9) . ? F85A C85A 1.41(3) . ? F85B C85 1.357(10) . ? F85C C85A 1.33(4) . ? F86A C86 1.331(6) . ? F86A C85A 1.80(3) . ? F86B C86 1.342(7) . ? F87A C87 1.342(7) . ? F87B C87 1.319(7) . ? F88A C88 1.350(7) . ? F88B C88 1.490(10) . ? F89A C89 1.370(7) . ? F89B C89 1.414(10) . ? F90A C90 1.358(7) . ? F90B C90 1.324(7) . ? F91A C91 1.334(6) . ? F91B C91 1.354(6) . ? F92A C92 1.338(6) . ? F92B C92 1.357(7) . ? F93A C93 1.346(6) . ? F93B C93 1.344(6) . ? F94A C94 1.351(6) . ? F94B C94 1.353(6) . ? C1 C2 1.515(7) . ? C1 C9 1.536(8) . ? C1 C6 1.550(7) . ? C1 C71 1.557(7) . ? C2 C3 1.374(7) . ? C2 C12 1.449(7) . ? C3 C15 1.388(7) . ? C3 C4 1.556(6) . ? C4 C5 1.519(7) . ? C4 C74 1.536(7) . ? C4 C17 1.552(7) . ? C5 C6 1.376(7) . ? C5 C20 1.411(7) . ? C6 C7 1.387(7) . ? C7 C22 1.382(7) . ? C7 C8 1.481(7) . ? C8 C9 1.331(7) . ? C8 C25 1.512(7) . ? C9 C10 1.548(7) . ? C10 C11 1.523(7) . ? C10 C27 1.525(7) . ? C10 C75 1.555(7) . ? C11 C29 1.399(7) . ? C11 C12 1.428(7) . ? C12 C13 1.393(7) . ? C13 C14 1.425(7) . ? C13 C31 1.460(7) . ? C14 C15 1.393(7) . ? C14 C33 1.455(7) . ? C15 C16 1.420(7) . ? C16 C35 1.395(7) . ? C16 C17 1.444(7) . ? C17 C18 1.356(7) . ? C18 C37 1.433(7) . ? C18 C19 1.539(7) . ? C19 C20 1.521(7) . ? C19 C39 1.546(7) . ? C19 C79 1.560(7) . ? C20 C21 1.391(7) . ? C21 C22 1.391(7) . ? C21 C41 1.526(7) . ? C22 C23 1.458(7) . ? C23 C24 1.402(7) . ? C23 C42 1.405(7) . ? C24 C45 1.380(7) . ? C24 C25 1.534(7) . ? C25 C83 1.531(8) . ? C25 C26 1.540(7) . ? C26 C27 1.321(7) . ? C26 C46 1.522(7) . ? C27 C28 1.539(7) . ? C28 C29 1.512(7) . ? C28 C48 1.533(8) . ? C28 C78 1.562(7) . ? C29 C30 1.420(7) . ? C30 C31 1.405(7) . ? C30 C50 1.450(8) . ? C31 C32 1.420(8) . ? C32 C52 1.411(7) . ? C32 C33 1.433(7) . ? C33 C34 1.381(7) . ? C34 C54 1.444(7) . ? C34 C35 1.458(7) . ? C35 C36 1.424(7) . ? C36 C37 1.393(7) . ? C36 C55 1.459(7) . ? C37 C38 1.435(7) . ? C38 C39 1.391(7) . ? C38 C57 1.393(7) . ? C39 C40 1.378(7) . ? C40 C59 1.428(7) . ? C40 C41 1.518(7) . ? C41 C42 1.537(7) . ? C41 C82 1.546(6) . ? C42 C43 1.379(7) . ? C43 C44 1.428(7) . ? C43 C60 1.551(7) . ? C44 C45 1.392(7) . ? C44 C62 1.449(7) . ? C45 C46 1.535(7) . ? C46 C47 1.521(7) . ? C46 C86 1.520(7) . ? C47 C48 1.343(7) . ? C47 C63 1.466(8) . ? C48 C49 1.529(8) . ? C49 C50 1.504(8) . ? C49 C64 1.558(7) . ? C49 C87 1.576(7) . ? C50 C51 1.363(7) . ? C51 C52 1.412(8) . ? C51 C66 1.543(8) . ? C52 C53 1.419(7) . ? C53 C54 1.399(7) . ? C53 C67 1.439(7) . ? C54 C55 1.416(7) . ? C55 C56 1.390(7) . ? C56 C68 1.425(7) . ? C56 C57 1.449(7) . ? C57 C58 1.396(7) . ? C58 C59 1.387(7) . ? C58 C69 1.534(7) . ? C59 C60 1.512(7) . ? C60 C91 1.528(7) . ? C60 C61 1.571(7) . ? C61 C70 1.382(7) . ? C61 C62 1.399(7) . ? C62 C63 1.391(7) . ? C63 C64 1.393(7) . ? C64 C65 1.365(7) . ? C65 C70 1.410(7) . ? C65 C66 1.531(7) . ? C66 C67 1.532(8) . ? C66 C90 1.559(7) . ? C67 C68 1.371(7) . ? C68 C69 1.545(7) . ? C69 C70 1.521(7) . ? C69 C94 1.542(7) . ? C71 C72 1.520(8) . ? C72 C73 1.530(9) . ? C73 C74 1.587(8) . ? C75 C76 1.532(8) . ? C76 C77 1.481(10) . ? C77 C78 1.525(9) . ? C79 C80 1.562(7) . ? C80 C81 1.560(8) . ? C81 C82 1.553(8) . ? C83 C84 1.547(9) . ? C84 C85 1.483(12) . ? C84 C85A 1.51(3) . ? C85 C85A 0.82(3) . ? C85 C86 1.585(11) . ? C85A C86 1.45(3) . ? C87 C88 1.531(10) . ? C88 C89 1.475(11) . ? C89 C90 1.529(9) . ? C91 C92 1.576(8) . ? C92 C93 1.548(8) . ? C93 C94 1.563(8) . ? 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 F85C F84A C84 103.2(11) . . ? F85C F84A C85A 48.5(15) . . ? C84 F84A C85A 54.8(12) . . ? F85B F84C C85 53.6(18) . . ? C85 F85A C85A 34.0(14) . . ? F84C F85B C85 97(2) . . ? F84A F85C C85A 96(2) . . ? C86 F86A C85A 52.7(12) . . ? C2 C1 C9 113.4(4) . . ? C2 C1 C6 108.9(4) . . ? C9 C1 C6 100.2(4) . . ? C2 C1 C71 111.3(4) . . ? C9 C1 C71 112.6(4) . . ? C6 C1 C71 109.8(4) . . ? C3 C2 C12 118.7(5) . . ? C3 C2 C1 118.8(4) . . ? C12 C2 C1 120.3(5) . . ? C2 C3 C15 122.9(4) . . ? C2 C3 C4 122.2(4) . . ? C15 C3 C4 109.8(4) . . ? C5 C4 C74 111.2(4) . . ? C5 C4 C17 110.9(4) . . ? C74 C4 C17 113.2(4) . . ? C5 C4 C3 110.5(4) . . ? C74 C4 C3 111.3(4) . . ? C17 C4 C3 99.2(4) . . ? C6 C5 C20 118.6(5) . . ? C6 C5 C4 116.8(4) . . ? C20 C5 C4 122.7(4) . . ? C5 C6 C7 121.9(4) . . ? C5 C6 C1 124.4(4) . . ? C7 C6 C1 109.3(4) . . ? C22 C7 C6 119.6(4) . . ? C22 C7 C8 123.5(4) . . ? C6 C7 C8 107.8(4) . . ? C9 C8 C7 110.3(5) . . ? C9 C8 C25 126.5(5) . . ? C7 C8 C25 118.9(4) . . ? C8 C9 C1 110.7(4) . . ? C8 C9 C10 121.3(5) . . ? C1 C9 C10 123.8(4) . . ? C11 C10 C27 99.5(4) . . ? C11 C10 C9 107.0(4) . . ? C27 C10 C9 110.2(4) . . ? C11 C10 C75 111.6(4) . . ? C27 C10 C75 113.7(4) . . ? C9 C10 C75 113.7(4) . . ? C29 C11 C12 121.2(5) . . ? C29 C11 C10 111.4(5) . . ? C12 C11 C10 124.9(5) . . ? C13 C12 C11 116.5(5) . . ? C13 C12 C2 117.8(5) . . ? C11 C12 C2 121.0(5) . . ? C12 C13 C14 122.4(5) . . ? C12 C13 C31 120.7(5) . . ? C14 C13 C31 107.4(4) . . ? C15 C14 C13 117.9(5) . . ? C15 C14 C33 120.1(5) . . ? C13 C14 C33 109.2(4) . . ? C3 C15 C14 120.1(5) . . ? C3 C15 C16 111.6(4) . . ? C14 C15 C16 120.4(5) . . ? C35 C16 C15 120.0(4) . . ? C35 C16 C17 121.4(5) . . ? C15 C16 C17 107.5(4) . . ? C18 C17 C16 119.2(5) . . ? C18 C17 C4 123.5(4) . . ? C16 C17 C4 109.7(4) . . ? C17 C18 C37 119.1(4) . . ? C17 C18 C19 123.4(4) . . ? C37 C18 C19 109.2(4) . . ? C20 C19 C18 111.3(4) . . ? C20 C19 C39 109.4(4) . . ? C18 C19 C39 100.2(4) . . ? C20 C19 C79 112.4(4) . . ? C18 C19 C79 112.1(4) . . ? C39 C19 C79 110.7(4) . . ? C21 C20 C5 119.4(4) . . ? C21 C20 C19 115.7(4) . . ? C5 C20 C19 123.0(4) . . ? C20 C21 C22 120.9(4) . . ? C20 C21 C41 125.3(4) . . ? C22 C21 C41 109.9(4) . . ? C7 C22 C21 119.5(4) . . ? C7 C22 C23 119.3(4) . . ? C21 C22 C23 109.4(4) . . ? C24 C23 C42 122.3(5) . . ? C24 C23 C22 119.3(4) . . ? C42 C23 C22 107.8(4) . . ? C45 C24 C23 119.0(5) . . ? C45 C24 C25 110.7(4) . . ? C23 C24 C25 124.1(5) . . ? C8 C25 C83 112.7(4) . . ? C8 C25 C24 110.7(4) . . ? C83 C25 C24 112.6(4) . . ? C8 C25 C26 108.0(4) . . ? C83 C25 C26 110.5(4) . . ? C24 C25 C26 101.6(4) . . ? C27 C26 C46 124.3(5) . . ? C27 C26 C25 124.1(5) . . ? C46 C26 C25 108.2(4) . . ? C26 C27 C10 124.1(5) . . ? C26 C27 C28 123.9(5) . . ? C10 C27 C28 108.6(4) . . ? C29 C28 C48 107.7(4) . . ? C29 C28 C27 100.1(4) . . ? C48 C28 C27 110.5(4) . . ? C29 C28 C78 111.9(4) . . ? C48 C28 C78 113.7(4) . . ? C27 C28 C78 112.0(4) . . ? C11 C29 C30 121.5(5) . . ? C11 C29 C28 110.7(5) . . ? C30 C29 C28 125.0(5) . . ? C31 C30 C29 116.4(5) . . ? C31 C30 C50 117.7(5) . . ? C29 C30 C50 121.1(5) . . ? C30 C31 C32 122.9(5) . . ? C30 C31 C13 120.3(5) . . ? C32 C31 C13 107.3(4) . . ? C52 C32 C31 117.6(5) . . ? C52 C32 C33 119.7(5) . . ? C31 C32 C33 110.1(5) . . ? C34 C33 C32 120.4(5) . . ? C34 C33 C14 119.7(4) . . ? C32 C33 C14 106.1(4) . . ? C33 C34 C54 119.9(5) . . ? C33 C34 C35 119.7(5) . . ? C54 C34 C35 107.5(4) . . ? C16 C35 C36 119.5(4) . . ? C16 C35 C34 120.1(5) . . ? C36 C35 C34 108.0(4) . . ? C37 C36 C35 117.6(5) . . ? C37 C36 C55 120.8(5) . . ? C35 C36 C55 107.8(4) . . ? C36 C37 C18 122.9(5) . . ? C36 C37 C38 118.3(5) . . ? C18 C37 C38 107.9(4) . . ? C39 C38 C57 119.1(5) . . ? C39 C38 C37 110.6(4) . . ? C57 C38 C37 121.1(4) . . ? C40 C39 C38 122.2(4) . . ? C40 C39 C19 124.7(4) . . ? C38 C39 C19 109.4(4) . . ? C39 C40 C59 119.0(4) . . ? C39 C40 C41 116.4(4) . . ? C59 C40 C41 123.0(4) . . ? C40 C41 C21 109.6(4) . . ? C40 C41 C42 110.4(4) . . ? C21 C41 C42 100.2(4) . . ? C40 C41 C82 111.4(4) . . ? C21 C41 C82 111.5(4) . . ? C42 C41 C82 113.2(4) . . ? C43 C42 C23 118.7(4) . . ? C43 C42 C41 123.4(4) . . ? C23 C42 C41 110.1(4) . . ? C42 C43 C44 118.9(5) . . ? C42 C43 C60 123.8(4) . . ? C44 C43 C60 109.8(4) . . ? C45 C44 C43 121.6(5) . . ? C45 C44 C62 119.0(4) . . ? C43 C44 C62 108.5(4) . . ? C24 C45 C44 119.4(5) . . ? C24 C45 C46 111.3(4) . . ? C44 C45 C46 124.3(5) . . ? C47 C46 C26 108.6(4) . . ? C47 C46 C86 114.1(4) . . ? C26 C46 C86 111.4(4) . . ? C47 C46 C45 110.0(4) . . ? C26 C46 C45 101.6(4) . . ? C86 C46 C45 110.4(4) . . ? C48 C47 C63 109.1(5) . . ? C48 C47 C46 126.0(5) . . ? C63 C47 C46 120.2(4) . . ? C47 C48 C49 111.3(5) . . ? C47 C48 C28 121.3(5) . . ? C49 C48 C28 123.1(5) . . ? C50 C49 C48 114.5(5) . . ? C50 C49 C64 108.3(4) . . ? C48 C49 C64 100.4(4) . . ? C50 C49 C87 110.4(4) . . ? C48 C49 C87 113.5(4) . . ? C64 C49 C87 109.1(4) . . ? C51 C50 C30 118.9(5) . . ? C51 C50 C49 119.3(5) . . ? C30 C50 C49 119.5(5) . . ? C50 C51 C52 123.2(5) . . ? C50 C51 C66 123.4(5) . . ? C52 C51 C66 108.5(5) . . ? C32 C52 C51 119.4(5) . . ? C32 C52 C53 119.9(5) . . ? C51 C52 C53 111.1(5) . . ? C54 C53 C52 120.2(5) . . ? C54 C53 C67 121.6(4) . . ? C52 C53 C67 107.6(5) . . ? C53 C54 C55 119.2(5) . . ? C53 C54 C34 119.8(5) . . ? C55 C54 C34 108.4(4) . . ? C56 C55 C54 118.2(5) . . ? C56 C55 C36 120.7(4) . . ? C54 C55 C36 108.3(4) . . ? C55 C56 C68 123.1(4) . . ? C55 C56 C57 118.0(5) . . ? C68 C56 C57 107.6(4) . . ? C38 C57 C58 119.6(4) . . ? C38 C57 C56 121.1(5) . . ? C58 C57 C56 110.1(4) . . ? C59 C58 C57 121.5(4) . . ? C59 C58 C69 124.5(4) . . ? C57 C58 C69 110.0(4) . . ? C58 C59 C40 118.6(4) . . ? C58 C59 C60 116.3(4) . . ? C40 C59 C60 123.6(4) . . ? C59 C60 C91 113.4(4) . . ? C59 C60 C43 109.6(4) . . ? C91 C60 C43 113.4(4) . . ? C59 C60 C61 108.9(4) . . ? C91 C60 C61 111.2(4) . . ? C43 C60 C61 99.5(4) . . ? C70 C61 C62 121.9(5) . . ? C70 C61 C60 124.8(5) . . ? C62 C61 C60 109.4(4) . . ? C63 C62 C61 118.3(5) . . ? C63 C62 C44 120.5(5) . . ? C61 C62 C44 110.0(4) . . ? C62 C63 C64 119.2(5) . . ? C62 C63 C47 121.9(5) . . ? C64 C63 C47 109.5(5) . . ? C65 C64 C63 122.9(5) . . ? C65 C64 C49 125.2(5) . . ? C63 C64 C49 107.8(5) . . ? C64 C65 C70 118.2(5) . . ? C64 C65 C66 116.7(5) . . ? C70 C65 C66 122.9(5) . . ? C65 C66 C67 110.9(4) . . ? C65 C66 C51 110.0(4) . . ? C67 C66 C51 100.4(4) . . ? C65 C66 C90 111.9(4) . . ? C67 C66 C90 113.0(4) . . ? C51 C66 C90 110.1(4) . . ? C68 C67 C53 119.0(5) . . ? C68 C67 C66 123.7(5) . . ? C53 C67 C66 109.8(4) . . ? C67 C68 C56 118.8(5) . . ? C67 C68 C69 123.6(5) . . ? C56 C68 C69 109.8(4) . . ? C70 C69 C58 110.6(4) . . ? C70 C69 C94 111.5(4) . . ? C58 C69 C94 110.9(4) . . ? C70 C69 C68 110.7(4) . . ? C58 C69 C68 100.0(4) . . ? C94 C69 C68 112.6(4) . . ? C61 C70 C65 119.5(5) . . ? C61 C70 C69 115.4(4) . . ? C65 C70 C69 123.3(5) . . ? F71B C71 F71A 106.6(4) . . ? F71B C71 C72 104.9(4) . . ? F71A C71 C72 107.6(4) . . ? F71B C71 C1 107.9(4) . . ? F71A C71 C1 108.0(4) . . ? C72 C71 C1 120.9(4) . . ? F72A C72 F72B 107.0(4) . . ? F72A C72 C71 106.7(5) . . ? F72B C72 C71 108.4(4) . . ? F72A C72 C73 106.3(5) . . ? F72B C72 C73 104.9(5) . . ? C71 C72 C73 122.7(5) . . ? F73A C73 F73B 108.6(4) . . ? F73A C73 C72 107.7(5) . . ? F73B C73 C72 105.1(5) . . ? F73A C73 C74 104.6(5) . . ? F73B C73 C74 109.2(4) . . ? C72 C73 C74 121.2(5) . . ? F74A C74 F74B 107.3(4) . . ? F74A C74 C4 110.2(4) . . ? F74B C74 C4 109.6(4) . . ? F74A C74 C73 103.3(4) . . ? F74B C74 C73 107.2(4) . . ? C4 C74 C73 118.7(4) . . ? F75B C75 F75A 106.5(5) . . ? F75B C75 C76 108.2(5) . . ? F75A C75 C76 103.0(5) . . ? F75B C75 C10 110.9(4) . . ? F75A C75 C10 109.0(4) . . ? C76 C75 C10 118.3(5) . . ? F76A C76 F76B 109.1(6) . . ? F76A C76 C77 109.1(6) . . ? F76B C76 C77 98.2(6) . . ? F76A C76 C75 109.0(6) . . ? F76B C76 C75 108.4(6) . . ? C77 C76 C75 122.2(6) . . ? F77A C77 C76 109.7(6) . . ? F77A C77 F77B 108.1(6) . . ? C76 C77 F77B 98.9(7) . . ? F77A C77 C78 107.4(6) . . ? C76 C77 C78 124.3(6) . . ? F77B C77 C78 107.2(6) . . ? F78B C78 F78A 106.7(5) . . ? F78B C78 C77 105.9(5) . . ? F78A C78 C77 108.2(6) . . ? F78B C78 C28 108.8(4) . . ? F78A C78 C28 109.0(4) . . ? C77 C78 C28 117.8(5) . . ? F79B C79 F79A 107.9(4) . . ? F79B C79 C19 109.0(4) . . ? F79A C79 C19 109.1(4) . . ? F79B C79 C80 107.4(4) . . ? F79A C79 C80 105.1(4) . . ? C19 C79 C80 117.9(4) . . ? F80B C80 F80A 107.2(4) . . ? F80B C80 C81 107.0(4) . . ? F80A C80 C81 108.1(4) . . ? F80B C80 C79 104.8(4) . . ? F80A C80 C79 108.8(4) . . ? C81 C80 C79 120.2(4) . . ? F81A C81 F81B 107.1(4) . . ? F81A C81 C82 109.9(4) . . ? F81B C81 C82 104.9(4) . . ? F81A C81 C80 108.2(4) . . ? F81B C81 C80 105.4(4) . . ? C82 C81 C80 120.5(4) . . ? F82B C82 F82A 107.5(4) . . ? F82B C82 C41 108.7(4) . . ? F82A C82 C41 108.3(4) . . ? F82B C82 C81 108.5(4) . . ? F82A C82 C81 104.6(4) . . ? C41 C82 C81 118.7(4) . . ? F83A C83 F83B 105.9(5) . . ? F83A C83 C25 109.3(4) . . ? F83B C83 C25 110.5(4) . . ? F83A C83 C84 108.6(5) . . ? F83B C83 C84 104.8(5) . . ? C25 C83 C84 117.2(5) . . ? F84B C84 F84A 103.8(6) . . ? F84B C84 C85 108.5(6) . . ? F84A C84 C85 104.6(6) . . ? F84B C84 C85A 118.6(12) . . ? F84A C84 C85A 73.0(14) . . ? C85 C84 C85A 31.6(12) . . ? F84B C84 C83 109.2(5) . . ? F84A C84 C83 104.1(6) . . ? C85 C84 C83 124.6(6) . . ? C85A C84 C83 131.5(12) . . ? C85A C85 F85B 173(3) . . ? C85A C85 F85A 76(2) . . ? F85B C85 F85A 110.4(7) . . ? C85A C85 C84 76(2) . . ? F85B C85 C84 104.1(7) . . ? F85A C85 C84 107.9(7) . . ? C85A C85 C86 65(2) . . ? F85B C85 C86 109.2(7) . . ? F85A C85 C86 104.2(6) . . ? C84 C85 C86 120.8(7) . . ? C85A C85 F84C 151(3) . . ? F85B C85 F84C 29.5(7) . . ? F85A C85 F84C 116.3(10) . . ? C84 C85 F84C 74.9(9) . . ? C86 C85 F84C 129.4(10) . . ? C85 C85A F85C 160(4) . . ? C85 C85A F85A 70(2) . . ? F85C C85A F85A 115(3) . . ? C85 C85A C86 84(3) . . ? F85C C85A C86 111(2) . . ? F85A C85A C86 109(2) . . ? C85 C85A C84 72(3) . . ? F85C C85A C84 87.3(19) . . ? F85A C85A C84 104.1(19) . . ? C86 C85A C84 129(2) . . ? C85 C85A F84A 124(3) . . ? F85C C85A F84A 35.3(11) . . ? F85A C85A F84A 116(2) . . ? C86 C85A F84A 132.4(18) . . ? C84 C85A F84A 52.1(10) . . ? C85 C85A F86A 128(3) . . ? F85C C85A F86A 70.8(18) . . ? F85A C85A F86A 107.0(19) . . ? C86 C85A F86A 46.9(10) . . ? C84 C85A F86A 147.4(18) . . ? F84A C85A F86A 104.0(18) . . ? F86A C86 F86B 108.1(5) . . ? F86A C86 C85A 80.4(16) . . ? F86B C86 C85A 122.5(11) . . ? F86A C86 C46 110.5(4) . . ? F86B C86 C46 110.0(5) . . ? C85A C86 C46 119.8(12) . . ? F86A C86 C85 109.6(5) . . ? F86B C86 C85 102.8(5) . . ? C85A C86 C85 30.8(13) . . ? C46 C86 C85 115.3(5) . . ? F87B C87 F87A 107.4(5) . . ? F87B C87 C88 106.5(6) . . ? F87A C87 C88 104.8(5) . . ? F87B C87 C49 110.1(5) . . ? F87A C87 C49 108.0(5) . . ? C88 C87 C49 119.4(5) . . ? F88A C88 C89 108.4(6) . . ? F88A C88 F88B 107.2(6) . . ? C89 C88 F88B 100.0(6) . . ? F88A C88 C87 104.9(6) . . ? C89 C88 C87 127.0(6) . . ? F88B C88 C87 108.0(6) . . ? F89A C89 F89B 108.6(6) . . ? F89A C89 C88 107.1(6) . . ? F89B C89 C88 101.0(7) . . ? F89A C89 C90 105.0(6) . . ? F89B C89 C90 110.0(6) . . ? C88 C89 C90 124.4(6) . . ? F90B C90 F90A 107.1(5) . . ? F90B C90 C89 110.9(5) . . ? F90A C90 C89 102.0(5) . . ? F90B C90 C66 109.7(4) . . ? F90A C90 C66 107.9(5) . . ? C89 C90 C66 118.4(5) . . ? F91A C91 F91B 107.6(4) . . ? F91A C91 C60 109.7(4) . . ? F91B C91 C60 108.5(4) . . ? F91A C91 C92 104.6(4) . . ? F91B C91 C92 107.1(4) . . ? C60 C91 C92 118.7(4) . . ? F92A C92 F92B 108.5(4) . . ? F92A C92 C93 106.4(4) . . ? F92B C92 C93 107.5(4) . . ? F92A C92 C91 105.1(4) . . ? F92B C92 C91 108.7(4) . . ? C93 C92 C91 120.2(5) . . ? F93B C93 F93A 108.8(4) . . ? F93B C93 C92 105.9(4) . . ? F93A C93 C92 107.6(4) . . ? F93B C93 C94 104.4(4) . . ? F93A C93 C94 108.7(4) . . ? C92 C93 C94 120.9(4) . . ? F94A C94 F94B 107.5(4) . . ? F94A C94 C69 108.7(4) . . ? F94B C94 C69 109.2(4) . . ? F94A C94 C93 108.0(4) . . ? F94B C94 C93 103.3(4) . . ? C69 C94 C93 119.6(4) . . ? _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 32.60 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.748 _refine_diff_density_min -0.577 _refine_diff_density_rms 0.098 # Attachment '- XG1P1P18.CIF' data_xg1p1p18 _database_code_depnum_ccdc_archive 'CCDC 746555' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C86 F32' _chemical_formula_weight 1640.86 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 Orthorhombic _symmetry_space_group_name_H-M Pnma loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' _cell_length_a 22.599(2) _cell_length_b 16.5300(10) _cell_length_c 11.9260(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4455.1(6) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 24000 _cell_measurement_theta_min 5 _cell_measurement_theta_max 33 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.02 _exptl_crystal_size_mid 0.01 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.446 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3216 _exptl_absorpt_coefficient_mu 0.237 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.90500 _diffrn_radiation_type synchrotron _diffrn_radiation_source 'BL14.2, PSF, BESSY, Berlin, Germany' _diffrn_radiation_monochromator Cu(113) _diffrn_measurement_device_type MAR225 _diffrn_measurement_method CCD _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 58578 _diffrn_reflns_av_R_equivalents 0.1567 _diffrn_reflns_av_sigmaI/netI 0.0836 _diffrn_reflns_limit_h_min -30 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 2.30 _diffrn_reflns_theta_max 39.75 _reflns_number_total 6226 _reflns_number_gt 3307 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0700P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens none _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6226 _refine_ls_number_parameters 538 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1662 _refine_ls_R_factor_gt 0.0667 _refine_ls_wR_factor_ref 0.1791 _refine_ls_wR_factor_gt 0.1601 _refine_ls_goodness_of_fit_ref 1.164 _refine_ls_restrained_S_all 1.164 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group F38A F 0.33484(10) -0.05719(11) 1.45819(19) 0.0343(5) Uani 1 1 d . . . F38B F 0.41175(10) -0.08389(11) 1.37725(19) 0.0325(5) Uani 1 1 d . . . F39B F 0.36368(10) -0.10720(12) 1.1969(2) 0.0356(5) Uani 1 1 d . . . F39A F 0.32334(11) -0.16598(11) 1.3279(2) 0.0408(6) Uani 1 1 d . . . F40A F 0.24223(10) -0.05012(13) 1.3266(2) 0.0395(6) Uani 1 1 d . . . F40B F 0.24754(11) -0.13528(12) 1.2028(2) 0.0414(6) Uani 1 1 d . . . F41B F 0.28334(10) -0.04413(12) 1.0621(2) 0.0383(6) Uani 1 1 d . . . F41A F 0.21175(10) 0.00208(14) 1.1452(2) 0.0401(6) Uani 1 1 d . . . F42A F 0.57472(10) 0.05090(11) 1.39824(19) 0.0332(5) Uani 1 1 d . . . F42B F 0.51516(9) -0.03684(10) 1.35346(19) 0.0299(5) Uani 1 1 d . . . F43A F 0.53866(10) -0.02800(11) 1.15457(19) 0.0321(5) Uani 1 1 d . . . F43B F 0.61136(9) -0.03894(11) 1.2539(2) 0.0377(6) Uani 1 1 d . . . F44B F 0.64404(10) 0.04058(12) 1.1069(2) 0.0396(6) Uani 1 1 d . . . F44A F 0.62589(9) 0.12200(12) 1.2310(2) 0.0357(5) Uani 1 1 d . . . F45A F 0.55921(10) 0.07599(11) 0.99357(19) 0.0328(5) Uani 1 1 d . . . F45B F 0.60738(9) 0.17430(11) 1.0421(2) 0.0359(6) Uani 1 1 d . . . C1 C 0.37208(16) 0.03673(19) 1.3452(3) 0.0261(8) Uani 1 1 d . . . C2 C 0.39708(16) 0.05081(17) 1.2374(3) 0.0225(8) Uani 1 1 d . . . C3 C 0.36016(16) 0.05618(18) 1.1548(3) 0.0234(8) Uani 1 1 d . . . C4 C 0.29758(16) 0.0651(2) 1.1653(3) 0.0297(9) Uani 1 1 d . . . C5 C 0.28388(15) 0.1006(2) 1.2718(3) 0.0273(8) Uani 1 1 d . . . C6 C 0.31650(16) 0.08069(19) 1.3558(3) 0.0261(8) Uani 1 1 d . . . C7 C 0.31572(17) 0.12133(19) 1.4523(3) 0.0282(8) Uani 1 1 d . . . C8 C 0.36940(17) 0.11957(19) 1.4988(3) 0.0282(8) Uani 1 1 d . . . C9 C 0.40639(17) 0.07675(18) 1.4325(3) 0.0252(8) Uani 1 1 d . . . C10 C 0.45931(17) 0.10030(18) 1.4184(3) 0.0255(8) Uani 1 1 d . . . C11 C 0.49191(16) 0.09077(18) 1.3152(3) 0.0232(8) Uani 1 1 d . . . C12 C 0.45295(16) 0.07641(18) 1.2234(3) 0.0243(8) Uani 1 1 d . . . C13 C 0.46874(16) 0.10487(17) 1.1268(3) 0.0232(8) Uani 1 1 d . . . C14 C 0.43179(16) 0.10754(17) 1.0417(3) 0.0220(7) Uani 1 1 d . . . C15 C 0.37772(16) 0.08345(18) 1.0554(3) 0.0245(8) Uani 1 1 d . . . C16 C 0.33197(17) 0.12114(19) 1.0046(3) 0.0283(8) Uani 1 1 d . . . C17 C 0.28522(16) 0.1196(2) 1.0723(3) 0.0289(8) Uani 1 1 d . . . C18 C 0.25322(17) 0.1838(2) 1.0841(3) 0.0324(9) Uani 1 1 d . . . C19 C 0.23380(18) 0.2090(2) 1.1892(4) 0.0398(10) Uani 1 1 d . . . C20 C 0.24849(16) 0.1681(2) 1.2813(4) 0.0328(9) Uani 1 1 d . . . C21 C 0.24964(16) 0.2086(2) 1.3757(4) 0.0333(9) Uani 1 1 d . . . C22 C 0.28142(17) 0.1842(2) 1.4638(3) 0.0316(9) Uani 1 1 d . . . C23 C 0.3012(3) 0.2500 1.5206(5) 0.0341(14) Uani 1 2 d S . . C24 C 0.3533(3) 0.2500 1.5639(5) 0.0313(12) Uani 1 2 d S . . C25 C 0.38849(18) 0.18358(19) 1.5549(3) 0.0298(9) Uani 1 1 d . . . C26 C 0.44384(17) 0.20831(18) 1.5401(3) 0.0280(8) Uani 1 1 d . . . C27 C 0.47787(17) 0.16856(18) 1.4709(3) 0.0256(8) Uani 1 1 d . . . C28 C 0.51242(15) 0.20986(18) 1.3997(3) 0.0250(8) Uani 1 1 d . . . C29 C 0.51748(15) 0.17124(18) 1.3032(3) 0.0242(8) Uani 1 1 d . . . C30 C 0.52387(14) 0.20937(17) 1.2090(3) 0.0235(8) Uani 1 1 d . . . C31 C 0.51644(15) 0.16239(18) 1.1090(3) 0.0234(8) Uani 1 1 d . . . C32 C 0.49094(16) 0.21103(18) 1.0201(3) 0.0252(8) Uani 1 1 d . . . C33 C 0.44447(16) 0.17176(19) 0.9751(3) 0.0242(8) Uani 1 1 d . . . C34 C 0.40062(18) 0.20906(19) 0.9255(3) 0.0279(8) Uani 1 1 d . . . C35 C 0.34381(18) 0.1839(2) 0.9401(3) 0.0298(9) Uani 1 1 d . . . C36 C 0.3081(3) 0.2500 0.9492(5) 0.0303(12) Uani 1 2 d S . . C37 C 0.2643(2) 0.2500 1.0193(5) 0.0304(12) Uani 1 2 d S . . C38 C 0.36227(17) -0.0492(2) 1.3654(3) 0.0289(8) Uani 1 1 d . . . C39 C 0.33076(19) -0.0970(2) 1.2816(4) 0.0340(9) Uani 1 1 d . . . C40 C 0.27224(19) -0.0724(2) 1.2427(4) 0.0349(9) Uani 1 1 d . . . C41 C 0.26674(18) -0.0112(2) 1.1532(3) 0.0317(9) Uani 1 1 d . . . C42 C 0.53789(16) 0.03040(19) 1.3233(3) 0.0269(8) Uani 1 1 d . . . C43 C 0.57198(16) 0.01011(19) 1.2216(3) 0.0282(8) Uani 1 1 d . . . C44 C 0.60214(17) 0.0743(2) 1.1602(4) 0.0329(9) Uani 1 1 d . . . C45 C 0.57013(16) 0.12247(18) 1.0761(3) 0.0275(8) 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 F38A 0.0500(14) 0.0161(9) 0.0366(14) 0.0047(9) 0.0071(11) -0.0063(9) F38B 0.0410(13) 0.0123(8) 0.0443(14) 0.0019(9) -0.0025(10) -0.0019(8) F39B 0.0466(13) 0.0162(9) 0.0440(14) -0.0051(9) 0.0026(11) -0.0051(9) F39A 0.0562(15) 0.0113(9) 0.0550(15) 0.0051(9) -0.0010(12) -0.0112(10) F40A 0.0392(13) 0.0253(10) 0.0541(16) 0.0017(10) 0.0069(12) -0.0082(10) F40B 0.0492(14) 0.0205(10) 0.0545(16) -0.0004(10) -0.0046(12) -0.0174(10) F41B 0.0457(14) 0.0226(10) 0.0465(15) -0.0056(10) -0.0038(12) -0.0138(10) F41A 0.0323(13) 0.0306(11) 0.0574(16) 0.0019(11) -0.0061(11) -0.0109(10) F42A 0.0381(12) 0.0139(8) 0.0477(14) 0.0016(9) -0.0175(11) 0.0021(9) F42B 0.0387(12) 0.0067(8) 0.0444(14) 0.0045(8) -0.0060(10) 0.0001(8) F43A 0.0383(12) 0.0109(8) 0.0470(14) -0.0055(9) 0.0014(11) 0.0004(8) F43B 0.0331(12) 0.0142(9) 0.0657(16) 0.0033(10) -0.0057(11) 0.0088(8) F44B 0.0316(12) 0.0184(9) 0.0688(17) -0.0024(10) 0.0100(12) 0.0067(9) F44A 0.0289(11) 0.0161(9) 0.0621(16) -0.0043(10) -0.0025(11) -0.0010(8) F45A 0.0411(13) 0.0134(8) 0.0439(14) -0.0068(9) 0.0104(11) 0.0025(9) F45B 0.0324(12) 0.0149(9) 0.0604(16) 0.0016(10) 0.0157(11) 0.0002(8) C1 0.034(2) 0.0124(14) 0.032(2) 0.0014(13) 0.0001(16) -0.0025(13) C2 0.0315(19) 0.0072(12) 0.029(2) -0.0011(13) -0.0015(16) -0.0003(13) C3 0.0297(18) 0.0095(13) 0.031(2) -0.0031(13) -0.0024(17) -0.0047(13) C4 0.0286(19) 0.0188(16) 0.042(2) -0.0006(15) -0.0060(17) -0.0070(14) C5 0.0235(19) 0.0168(14) 0.042(2) 0.0023(15) 0.0011(17) -0.0050(13) C6 0.0265(19) 0.0131(14) 0.039(2) 0.0038(14) 0.0052(17) -0.0043(13) C7 0.039(2) 0.0135(14) 0.032(2) 0.0021(14) 0.0110(18) -0.0056(14) C8 0.044(2) 0.0140(14) 0.027(2) 0.0054(14) 0.0067(17) -0.0033(15) C9 0.038(2) 0.0107(13) 0.027(2) 0.0050(13) -0.0033(17) -0.0007(14) C10 0.039(2) 0.0108(13) 0.026(2) 0.0042(13) -0.0048(17) 0.0015(14) C11 0.0295(19) 0.0088(13) 0.031(2) 0.0019(13) -0.0028(16) -0.0023(12) C12 0.0305(19) 0.0076(12) 0.035(2) -0.0031(13) -0.0021(16) 0.0006(12) C13 0.0289(19) 0.0072(12) 0.034(2) -0.0030(13) 0.0014(16) 0.0020(12) C14 0.0289(19) 0.0087(12) 0.028(2) -0.0027(13) -0.0002(16) 0.0007(13) C15 0.037(2) 0.0087(13) 0.027(2) -0.0034(13) -0.0064(16) -0.0033(13) C16 0.037(2) 0.0154(15) 0.032(2) -0.0065(14) -0.0079(18) -0.0027(15) C17 0.0284(19) 0.0190(15) 0.039(2) -0.0024(15) -0.0126(18) -0.0053(14) C18 0.028(2) 0.0255(18) 0.044(3) -0.0034(17) -0.0125(18) -0.0037(15) C19 0.036(2) 0.0280(19) 0.055(3) -0.0005(19) 0.000(2) -0.0007(17) C20 0.0232(19) 0.0227(16) 0.053(3) 0.0091(17) 0.0012(18) -0.0045(14) C21 0.030(2) 0.0207(17) 0.050(3) -0.0041(17) 0.0107(19) -0.0054(15) C22 0.034(2) 0.0219(16) 0.039(2) 0.0012(16) 0.0100(19) -0.0039(15) C23 0.050(4) 0.019(2) 0.033(3) 0.000 0.015(3) 0.000 C24 0.046(3) 0.018(2) 0.030(3) 0.000 0.009(3) 0.000 C25 0.050(3) 0.0148(15) 0.025(2) 0.0006(13) 0.0038(18) 0.0015(15) C26 0.042(2) 0.0152(15) 0.027(2) 0.0032(14) -0.0052(17) -0.0008(15) C27 0.036(2) 0.0105(13) 0.031(2) 0.0023(13) -0.0107(16) 0.0013(14) C28 0.0276(18) 0.0100(14) 0.037(2) -0.0001(14) -0.0112(16) 0.0008(13) C29 0.0214(17) 0.0089(12) 0.042(2) 0.0019(14) -0.0070(16) 0.0002(12) C30 0.0184(16) 0.0109(14) 0.041(2) 0.0014(14) -0.0025(15) 0.0015(12) C31 0.0276(18) 0.0093(13) 0.033(2) -0.0002(13) 0.0025(16) -0.0011(13) C32 0.033(2) 0.0135(15) 0.029(2) 0.0008(14) 0.0080(16) -0.0010(14) C33 0.035(2) 0.0143(13) 0.0236(19) -0.0056(13) 0.0039(16) -0.0002(14) C34 0.045(2) 0.0156(15) 0.0228(19) -0.0039(13) -0.0015(17) 0.0014(15) C35 0.042(2) 0.0199(16) 0.027(2) -0.0070(14) -0.0103(17) 0.0003(15) C36 0.040(3) 0.019(2) 0.032(3) 0.000 -0.017(3) 0.000 C37 0.028(3) 0.024(2) 0.039(3) 0.000 -0.009(3) 0.000 C38 0.035(2) 0.0147(15) 0.037(2) 0.0019(15) 0.0029(18) -0.0030(14) C39 0.043(2) 0.0184(15) 0.040(2) 0.0029(16) 0.011(2) -0.0080(16) C40 0.038(2) 0.0203(16) 0.046(3) -0.0061(17) 0.003(2) -0.0086(16) C41 0.034(2) 0.0238(16) 0.038(2) -0.0057(16) -0.0011(18) -0.0063(16) C42 0.0299(19) 0.0099(13) 0.041(2) 0.0028(14) -0.0090(17) -0.0025(13) C43 0.0277(18) 0.0131(13) 0.044(2) -0.0042(14) -0.0076(17) 0.0030(14) C44 0.0271(19) 0.0153(15) 0.056(3) -0.0079(17) 0.0026(19) 0.0036(14) C45 0.0313(19) 0.0109(13) 0.040(2) 0.0010(14) 0.0091(17) -0.0049(13) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag F38A C38 1.275(4) . ? F38B C38 1.265(4) . ? F39B C39 1.265(4) . ? F39A C39 1.278(4) . ? F40A C40 1.264(5) . ? F40B C40 1.273(4) . ? F41B C41 1.272(4) . ? F41A C41 1.265(5) . ? F42A C42 1.268(4) . ? F42B C42 1.276(4) . ? F43A C43 1.266(4) . ? F43B C43 1.264(4) . ? F44B C44 1.269(4) . ? F44A C44 1.274(4) . ? F45A C45 1.273(4) . ? F45B C45 1.268(4) . ? C1 C2 1.423(5) . ? C1 C6 1.457(5) . ? C1 C9 1.457(5) . ? C1 C38 1.458(4) . ? C2 C3 1.294(5) . ? C2 C12 1.342(5) . ? C3 C15 1.329(5) . ? C3 C4 1.427(5) . ? C4 C5 1.432(6) . ? C4 C41 1.449(5) . ? C4 C17 1.455(5) . ? C5 C6 1.287(5) . ? C5 C20 1.377(5) . ? C6 C7 1.332(5) . ? C7 C22 1.303(5) . ? C7 C8 1.335(5) . ? C8 C25 1.324(5) . ? C8 C9 1.351(5) . ? C9 C10 1.269(5) . ? C10 C27 1.357(5) . ? C10 C11 1.444(5) . ? C11 C12 1.424(5) . ? C11 C42 1.444(5) . ? C11 C29 1.457(4) . ? C12 C13 1.295(5) . ? C13 C14 1.315(5) . ? C13 C31 1.453(5) . ? C14 C15 1.295(5) . ? C14 C33 1.357(5) . ? C15 C16 1.351(5) . ? C16 C35 1.319(5) . ? C16 C17 1.330(5) . ? C17 C18 1.293(5) . ? C18 C37 1.362(5) . ? C18 C19 1.392(6) . ? C19 C20 1.332(6) . ? C19 C19 1.354(8) 7_565 ? C20 C21 1.310(6) . ? C21 C22 1.335(6) . ? C21 C21 1.369(7) 7_565 ? C22 C23 1.358(5) . ? C23 C24 1.287(8) . ? C23 C22 1.358(5) 7_565 ? C24 C25 1.359(5) . ? C24 C25 1.359(5) 7_565 ? C25 C26 1.328(5) . ? C26 C27 1.306(5) . ? C26 C26 1.378(6) 7_565 ? C27 C28 1.341(5) . ? C28 C29 1.321(5) . ? C28 C28 1.327(6) 7_565 ? C29 C30 1.296(5) . ? C30 C30 1.343(6) 7_565 ? C30 C31 1.433(5) . ? C31 C45 1.436(5) . ? C31 C32 1.450(5) . ? C32 C32 1.288(6) 7_565 ? C32 C33 1.347(5) . ? C33 C34 1.308(5) . ? C34 C34 1.353(6) 7_565 ? C34 C35 1.361(6) . ? C35 C36 1.363(5) . ? C36 C37 1.295(8) . ? C36 C35 1.363(5) 7_565 ? C37 C18 1.362(5) 7_565 ? C38 C39 1.460(6) . ? C39 C40 1.460(6) . ? C40 C41 1.476(6) . ? C42 C43 1.475(6) . ? C43 C44 1.458(5) . ? C44 C45 1.471(6) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 C6 109.8(3) . . ? C2 C1 C9 111.1(3) . . ? C6 C1 C9 99.8(3) . . ? C2 C1 C38 111.7(3) . . ? C6 C1 C38 109.9(3) . . ? C9 C1 C38 113.9(3) . . ? C3 C2 C12 119.4(4) . . ? C3 C2 C1 116.3(3) . . ? C12 C2 C1 122.5(3) . . ? C2 C3 C15 120.6(3) . . ? C2 C3 C4 125.4(4) . . ? C15 C3 C4 109.8(3) . . ? C3 C4 C5 109.5(3) . . ? C3 C4 C41 112.2(3) . . ? C5 C4 C41 109.9(3) . . ? C3 C4 C17 100.8(3) . . ? C5 C4 C17 112.4(3) . . ? C41 C4 C17 111.7(3) . . ? C6 C5 C20 118.4(4) . . ? C6 C5 C4 117.5(3) . . ? C20 C5 C4 122.0(4) . . ? C5 C6 C7 122.4(3) . . ? C5 C6 C1 123.6(4) . . ? C7 C6 C1 109.8(3) . . ? C22 C7 C6 120.0(4) . . ? C22 C7 C8 121.0(4) . . ? C6 C7 C8 109.6(3) . . ? C25 C8 C7 119.3(3) . . ? C25 C8 C9 120.9(4) . . ? C7 C8 C9 109.3(3) . . ? C10 C9 C8 120.0(3) . . ? C10 C9 C1 123.1(4) . . ? C8 C9 C1 109.1(3) . . ? C9 C10 C27 119.1(4) . . ? C9 C10 C11 124.1(3) . . ? C27 C10 C11 109.1(3) . . ? C12 C11 C10 111.0(3) . . ? C12 C11 C42 112.4(3) . . ? C10 C11 C42 112.7(3) . . ? C12 C11 C29 108.8(3) . . ? C10 C11 C29 100.7(3) . . ? C42 C11 C29 110.6(3) . . ? C13 C12 C2 118.9(4) . . ? C13 C12 C11 116.9(3) . . ? C2 C12 C11 122.6(4) . . ? C12 C13 C14 121.6(3) . . ? C12 C13 C31 124.9(3) . . ? C14 C13 C31 109.7(3) . . ? C15 C14 C13 119.4(3) . . ? C15 C14 C33 120.9(3) . . ? C13 C14 C33 110.1(3) . . ? C14 C15 C3 119.9(3) . . ? C14 C15 C16 121.6(3) . . ? C3 C15 C16 109.1(3) . . ? C35 C16 C17 122.1(4) . . ? C35 C16 C15 118.0(4) . . ? C17 C16 C15 109.1(3) . . ? C18 C17 C16 119.6(4) . . ? C18 C17 C4 122.2(4) . . ? C16 C17 C4 108.8(3) . . ? C17 C18 C37 119.7(4) . . ? C17 C18 C19 121.3(4) . . ? C37 C18 C19 109.1(4) . . ? C20 C19 C19 120.5(2) . 7_565 ? C20 C19 C18 120.8(4) . . ? C19 C19 C18 107.4(2) 7_565 . ? C21 C20 C19 117.0(4) . . ? C21 C20 C5 118.2(4) . . ? C19 C20 C5 119.2(4) . . ? C20 C21 C22 122.2(4) . . ? C20 C21 C21 120.7(2) . 7_565 ? C22 C21 C21 107.6(2) . 7_565 ? C7 C22 C21 118.6(4) . . ? C7 C22 C23 119.7(4) . . ? C21 C22 C23 109.1(4) . . ? C24 C23 C22 120.1(3) . . ? C24 C23 C22 120.1(3) . 7_565 ? C22 C23 C22 106.6(5) . 7_565 ? C23 C24 C25 120.2(3) . . ? C23 C24 C25 120.2(3) . 7_565 ? C25 C24 C25 107.7(5) . 7_565 ? C8 C25 C26 119.1(4) . . ? C8 C25 C24 119.7(4) . . ? C26 C25 C24 108.2(3) . . ? C27 C26 C25 118.9(3) . . ? C27 C26 C26 120.2(2) . 7_565 ? C25 C26 C26 107.9(2) . 7_565 ? C26 C27 C28 119.2(3) . . ? C26 C27 C10 121.9(4) . . ? C28 C27 C10 108.1(3) . . ? C29 C28 C28 118.90(19) . 7_565 ? C29 C28 C27 110.9(3) . . ? C28 C28 C27 120.6(2) 7_565 . ? C30 C29 C28 122.0(3) . . ? C30 C29 C11 125.0(3) . . ? C28 C29 C11 108.7(3) . . ? C29 C30 C30 119.1(2) . 7_565 ? C29 C30 C31 116.4(3) . . ? C30 C30 C31 122.82(18) 7_565 . ? C30 C31 C45 112.2(3) . . ? C30 C31 C32 110.8(3) . . ? C45 C31 C32 113.0(3) . . ? C30 C31 C13 108.7(3) . . ? C45 C31 C13 111.5(3) . . ? C32 C31 C13 100.1(3) . . ? C32 C32 C33 118.82(19) 7_565 . ? C32 C32 C31 123.68(18) 7_565 . ? C33 C32 C31 109.5(3) . . ? C34 C33 C32 123.0(3) . . ? C34 C33 C14 118.3(3) . . ? C32 C33 C14 107.9(3) . . ? C33 C34 C34 118.1(2) . 7_565 ? C33 C34 C35 120.8(3) . . ? C34 C34 C35 107.8(2) 7_565 . ? C16 C35 C34 120.4(4) . . ? C16 C35 C36 117.7(4) . . ? C34 C35 C36 108.9(3) . . ? C37 C36 C35 120.2(3) . . ? C37 C36 C35 120.2(3) . 7_565 ? C35 C36 C35 106.6(5) . 7_565 ? C36 C37 C18 120.4(3) . . ? C36 C37 C18 120.4(3) . 7_565 ? C18 C37 C18 106.8(5) . 7_565 ? F38B C38 F38A 106.6(3) . . ? F38B C38 C1 109.0(3) . . ? F38A C38 C1 108.6(3) . . ? F38B C38 C39 105.2(3) . . ? F38A C38 C39 107.5(3) . . ? C1 C38 C39 119.2(3) . . ? F39B C39 F39A 107.7(3) . . ? F39B C39 C40 108.5(4) . . ? F39A C39 C40 105.5(3) . . ? F39B C39 C38 109.4(3) . . ? F39A C39 C38 104.5(3) . . ? C40 C39 C38 120.5(3) . . ? F40A C40 F40B 107.4(3) . . ? F40A C40 C39 108.4(4) . . ? F40B C40 C39 106.7(3) . . ? F40A C40 C41 109.2(3) . . ? F40B C40 C41 104.6(3) . . ? C39 C40 C41 119.8(3) . . ? F41A C41 F41B 107.4(3) . . ? F41A C41 C4 109.2(3) . . ? F41B C41 C4 108.4(3) . . ? F41A C41 C40 104.8(3) . . ? F41B C41 C40 107.4(3) . . ? C4 C41 C40 119.0(3) . . ? F42A C42 F42B 107.3(3) . . ? F42A C42 C11 109.6(3) . . ? F42B C42 C11 109.3(3) . . ? F42A C42 C43 107.3(3) . . ? F42B C42 C43 104.1(3) . . ? C11 C42 C43 118.6(3) . . ? F43B C43 F43A 106.9(3) . . ? F43B C43 C44 106.9(3) . . ? F43A C43 C44 108.8(3) . . ? F43B C43 C42 105.3(3) . . ? F43A C43 C42 108.8(3) . . ? C44 C43 C42 119.4(3) . . ? F44B C44 F44A 106.8(3) . . ? F44B C44 C43 106.3(3) . . ? F44A C44 C43 108.3(4) . . ? F44B C44 C45 105.3(3) . . ? F44A C44 C45 108.9(3) . . ? C43 C44 C45 120.4(3) . . ? F45B C45 F45A 106.8(3) . . ? F45B C45 C31 109.7(3) . . ? F45A C45 C31 108.9(3) . . ? F45B C45 C44 104.9(3) . . ? F45A C45 C44 107.2(3) . . ? C31 C45 C44 118.6(3) . . ? _diffrn_measured_fraction_theta_max 0.919 _diffrn_reflns_theta_full 32.60 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 0.752 _refine_diff_density_min -0.521 _refine_diff_density_rms 0.105