# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2009 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name 'Sergey Troyanov' 'Nadezhda B. Tamm' _publ_contact_author_name 'Sergey Troyanov' _publ_contact_author_email STROYANO@THERMO.CHEM.MSU.RU _publ_section_title ; Cage connectivities of C88 (33) and C92 (82) fullerenes captured as trifluoromethyl derivatives, C88(CF3)18 and C92(CF3)16 ; # Attachment 'MERCF334.CIF' data_mercf334 _database_code_depnum_ccdc_archive 'CCDC 738709' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C106 F54' _chemical_formula_weight 2299.06 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 23.4504(3) _cell_length_b 12.5087(2) _cell_length_c 26.3431(3) _cell_angle_alpha 90.00 _cell_angle_beta 105.6856(8) _cell_angle_gamma 90.00 _cell_volume 7439.56(17) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 27000 _cell_measurement_theta_min 5 _cell_measurement_theta_max 33 _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 2.053 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4488 _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 'BL 14.2, PSF, BESSY, Berlin, Germany' _diffrn_radiation_monochromator Cu(113) _diffrn_measurement_device_type MAR225 _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 162579 _diffrn_reflns_av_R_equivalents 0.0527 _diffrn_reflns_av_sigmaI/netI 0.0192 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 2.37 _diffrn_reflns_theta_max 37.02 _reflns_number_total 14794 _reflns_number_gt 12071 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement XDS _computing_data_reduction XDS _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^+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 14794 _refine_ls_number_parameters 1478 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0726 _refine_ls_R_factor_gt 0.0649 _refine_ls_wR_factor_ref 0.1691 _refine_ls_wR_factor_gt 0.1643 _refine_ls_goodness_of_fit_ref 1.149 _refine_ls_restrained_S_all 1.149 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group F1 F 0.44903(9) 0.38868(17) 0.37375(8) 0.0506(5) Uani 1 1 d . . . F2 F 0.48752(9) 0.42487(19) 0.45480(8) 0.0577(6) Uani 1 1 d . . . F3 F 0.51638(9) 0.2854(2) 0.42048(10) 0.0676(6) Uani 1 1 d . . . F4 F 0.37626(8) 0.44746(14) 0.66560(7) 0.0423(4) Uani 1 1 d . . . F5 F 0.45134(8) 0.45972(16) 0.63422(8) 0.0478(5) Uani 1 1 d . . . F6 F 0.45216(9) 0.34580(17) 0.69537(7) 0.0528(5) Uani 1 1 d . . . F7 F 0.20365(9) 0.19900(18) 0.70903(7) 0.0546(5) Uani 1 1 d . . . F8 F 0.11512(9) 0.20992(18) 0.66004(8) 0.0547(5) Uani 1 1 d . . . F9 F 0.17304(10) 0.34817(17) 0.67224(8) 0.0549(5) Uani 1 1 d . . . F10 F 0.07936(10) 0.3491(2) 0.59120(8) 0.0598(6) Uani 1 1 d . . . F11 F 0.00748(10) 0.2912(3) 0.52777(11) 0.0845(9) Uani 1 1 d . . . F12 F 0.05513(10) 0.4345(2) 0.51873(9) 0.0641(6) Uani 1 1 d . . . F13 F -0.00793(9) 0.3869(2) 0.42562(9) 0.0627(6) Uani 1 1 d . . . F14 F 0.05416(9) 0.51032(17) 0.41967(9) 0.0596(6) Uani 1 1 d . . . F15 F 0.00936(9) 0.41735(19) 0.35195(8) 0.0578(6) Uani 1 1 d . . . F16 F 0.15787(9) 0.44461(15) 0.28367(8) 0.0484(5) Uani 1 1 d . . . F17 F 0.07153(9) 0.37051(17) 0.26262(8) 0.0571(6) Uani 1 1 d . . . F18 F 0.09322(8) 0.49521(14) 0.32168(8) 0.0464(5) Uani 1 1 d . . . F19 F 0.41638(8) 0.24701(17) 0.30083(7) 0.0483(5) Uani 1 1 d . . . F20 F 0.33190(9) 0.22462(18) 0.24612(7) 0.0519(5) Uani 1 1 d . . . F21 F 0.35236(10) 0.37477(16) 0.28532(8) 0.0536(5) Uani 1 1 d . . . F22 F 0.50283(11) 0.1484(2) 0.70140(8) 0.0684(7) Uani 1 1 d . . . F23 F 0.46509(12) -0.0001(2) 0.71560(9) 0.0777(8) Uani 1 1 d . . . F24 F 0.52478(10) 0.0038(2) 0.66664(9) 0.0658(6) Uani 1 1 d . . . F25 F 0.16109(12) -0.0027(3) 0.68257(9) 0.0767(8) Uani 1 1 d . . . F26 F 0.24786(14) -0.0486(3) 0.72350(11) 0.1017(11) Uani 1 1 d . . . F27 F 0.1749(4) -0.1531(4) 0.6655(3) 0.057(2) Uani 0.54(2) 1 d P . . F27A F 0.2140(12) -0.1638(6) 0.6865(6) 0.099(7) Uani 0.46(2) 1 d P . . F28 F -0.02857(11) 0.0209(2) 0.41807(10) 0.0755(8) Uani 1 1 d . . . F29 F -0.02779(11) 0.0053(3) 0.33738(10) 0.0870(9) Uani 1 1 d . . . F30 F -0.04580(10) 0.1591(3) 0.36755(11) 0.0778(8) Uani 1 1 d . . . F31 F 0.06529(10) 0.1200(2) 0.22465(8) 0.0667(7) Uani 1 1 d . . . F32 F -0.00142(10) 0.1395(3) 0.26438(10) 0.0881(10) Uani 1 1 d . . . F33 F 0.03139(13) -0.0161(2) 0.25422(10) 0.0853(9) Uani 1 1 d . . . F34 F 0.36540(10) 0.0209(2) 0.26472(8) 0.0661(6) Uani 1 1 d . . . F35 F 0.27624(10) -0.0073(2) 0.22024(8) 0.0679(7) Uani 1 1 d . . . F36 F 0.32990(18) -0.1328(2) 0.26492(12) 0.1037(12) Uani 1 1 d . . . F37 F 0.36881(12) -0.09008(17) 0.73176(8) 0.0633(6) Uani 1 1 d . . . F38 F 0.41438(16) -0.1890(2) 0.68850(10) 0.0962(11) Uani 1 1 d . . . F39 F 0.32678(18) -0.22909(19) 0.69174(10) 0.1053(12) Uani 1 1 d . . . F40 F 0.0882(4) -0.2140(5) 0.5542(4) 0.084(2) Uani 0.50 1 d P . . F40A F 0.1453(4) -0.2512(6) 0.6032(3) 0.080(2) Uani 0.50 1 d P . . F41 F 0.1246(3) -0.3249(4) 0.5107(2) 0.0705(14) Uani 0.50 1 d P . . F41A F 0.1678(4) -0.3520(4) 0.5481(4) 0.109(3) Uani 0.50 1 d P . . F42 F 0.1617(4) -0.3087(6) 0.5925(3) 0.089(2) Uani 0.50 1 d P . . F42A F 0.0946(5) -0.2413(7) 0.5224(4) 0.115(4) Uani 0.50 1 d P . . F43 F 0.14370(12) -0.04871(18) 0.21355(8) 0.0708(7) Uani 1 1 d . . . F44 F 0.11306(15) -0.1728(2) 0.25485(10) 0.0902(10) Uani 1 1 d . . . F45 F 0.19627(15) -0.1838(2) 0.24018(11) 0.0969(10) Uani 1 1 d . . . F46 F 0.42585(12) -0.2574(2) 0.42739(11) 0.0762(8) Uani 1 1 d . . . F47 F 0.35534(14) -0.33094(19) 0.36995(13) 0.0941(10) Uani 1 1 d . . . F48 F 0.40561(18) -0.2031(2) 0.34899(14) 0.1113(13) Uani 1 1 d . . . F49 F 0.33131(15) -0.38849(15) 0.53063(10) 0.0810(8) Uani 1 1 d . . . F50 F 0.3487(2) -0.3400(2) 0.61100(12) 0.1336(17) Uani 1 1 d . . . F51 F 0.2624(2) -0.39868(18) 0.56983(17) 0.1343(17) Uani 1 1 d . . . F52 F 0.17788(14) -0.36972(17) 0.39787(11) 0.0813(8) Uani 1 1 d . . . F53 F 0.25522(17) -0.39430(17) 0.37236(14) 0.1018(11) Uani 1 1 d . . . F54 F 0.1795(2) -0.3209(2) 0.32031(11) 0.1259(16) Uani 1 1 d . . . C1 C 0.24963(11) 0.38945(18) 0.50039(10) 0.0260(5) Uani 1 1 d . . . C2 C 0.27644(11) 0.39287(17) 0.45753(10) 0.0252(5) Uani 1 1 d . . . C3 C 0.33952(12) 0.37545(19) 0.46659(10) 0.0271(5) Uani 1 1 d . . . C4 C 0.37419(12) 0.36600(19) 0.52032(11) 0.0285(6) Uani 1 1 d . . . C5 C 0.34910(12) 0.36387(19) 0.56117(10) 0.0271(6) Uani 1 1 d . . . C6 C 0.28690(12) 0.37283(18) 0.55263(10) 0.0264(5) Uani 1 1 d . . . C7 C 0.26260(12) 0.32798(19) 0.59097(11) 0.0288(6) Uani 1 1 d . . . C8 C 0.20234(13) 0.3030(2) 0.58029(11) 0.0316(6) Uani 1 1 d . . . C9 C 0.16452(12) 0.3259(2) 0.53094(12) 0.0318(6) Uani 1 1 d . . . C10 C 0.18649(12) 0.3710(2) 0.49053(11) 0.0295(6) Uani 1 1 d . . . C11 C 0.15081(12) 0.3697(2) 0.43601(11) 0.0314(6) Uani 1 1 d . . . C12 C 0.17683(12) 0.36981(19) 0.39613(11) 0.0288(6) Uani 1 1 d . . . C13 C 0.23951(12) 0.37964(18) 0.40499(11) 0.0273(5) Uani 1 1 d . . . C14 C 0.26445(12) 0.34159(19) 0.36585(10) 0.0273(5) Uani 1 1 d . . . C15 C 0.32447(12) 0.3164(2) 0.37592(11) 0.0283(6) Uani 1 1 d . . . C16 C 0.36267(12) 0.3344(2) 0.42564(11) 0.0290(6) Uani 1 1 d . . . C17 C 0.42255(12) 0.2773(2) 0.43723(11) 0.0331(6) Uani 1 1 d . . . C18 C 0.44619(12) 0.2505(2) 0.49553(12) 0.0353(6) Uani 1 1 d . . . C19 C 0.42874(12) 0.3033(2) 0.53416(11) 0.0323(6) Uani 1 1 d . . . C20 C 0.43407(13) 0.2556(2) 0.58455(11) 0.0339(6) Uani 1 1 d . . . C21 C 0.39015(13) 0.3078(2) 0.60986(11) 0.0312(6) Uani 1 1 d . . . C22 C 0.35554(13) 0.2238(2) 0.63116(10) 0.0311(6) Uani 1 1 d . . . C23 C 0.29709(13) 0.2496(2) 0.62800(10) 0.0294(6) Uani 1 1 d . . . C24 C 0.25760(14) 0.1748(2) 0.63742(11) 0.0342(6) Uani 1 1 d . . . C25 C 0.19390(14) 0.2100(2) 0.61701(12) 0.0357(6) Uani 1 1 d . . . C26 C 0.15845(15) 0.1221(2) 0.58218(13) 0.0398(7) Uani 1 1 d . . . C27 C 0.11533(14) 0.1545(3) 0.53818(13) 0.0407(7) Uani 1 1 d . . . C28 C 0.10448(13) 0.2702(3) 0.51768(12) 0.0392(7) Uani 1 1 d . . . C29 C 0.07962(13) 0.2508(3) 0.45872(13) 0.0399(7) Uani 1 1 d . . . C30 C 0.08650(13) 0.3284(3) 0.41752(12) 0.0383(7) Uani 1 1 d . . . C31 C 0.09069(13) 0.2690(3) 0.36722(12) 0.0379(7) Uani 1 1 d . . . C32 C 0.13672(12) 0.3232(2) 0.34496(11) 0.0330(6) Uani 1 1 d . . . C33 C 0.17134(12) 0.2421(2) 0.32242(11) 0.0310(6) Uani 1 1 d . . . C34 C 0.23022(12) 0.2682(2) 0.32616(10) 0.0281(5) Uani 1 1 d . . . C35 C 0.26913(13) 0.1963(2) 0.31405(10) 0.0304(6) Uani 1 1 d . . . C36 C 0.33306(13) 0.2291(2) 0.33655(11) 0.0311(6) Uani 1 1 d . . . C37 C 0.36697(13) 0.1362(2) 0.36836(11) 0.0339(6) Uani 1 1 d . . . C38 C 0.41078(13) 0.1632(2) 0.41316(12) 0.0344(6) Uani 1 1 d . . . C39 C 0.43161(14) 0.0863(2) 0.45302(12) 0.0382(7) Uani 1 1 d . . . C40 C 0.45770(13) 0.1404(3) 0.50231(12) 0.0393(7) Uani 1 1 d . . . C41 C 0.45872(14) 0.0910(3) 0.54934(12) 0.0414(7) Uani 1 1 d . . . C42 C 0.45004(14) 0.1504(3) 0.59231(12) 0.0392(7) Uani 1 1 d . . . C43 C 0.42984(15) 0.0750(3) 0.62956(12) 0.0429(7) Uani 1 1 d . . . C44 C 0.37373(14) 0.1162(2) 0.64086(11) 0.0358(6) Uani 1 1 d . . . C45 C 0.33183(16) 0.0406(2) 0.64729(12) 0.0408(7) Uani 1 1 d . . . C46 C 0.27432(16) 0.0698(2) 0.64569(11) 0.0392(7) Uani 1 1 d . . . C47 C 0.22994(18) -0.0213(2) 0.63167(13) 0.0481(8) Uani 1 1 d . . . C48 C 0.17825(17) 0.0136(2) 0.58518(13) 0.0452(8) Uani 1 1 d . . . C49 C 0.15774(18) -0.0547(3) 0.54185(14) 0.0496(9) Uani 1 1 d . . . C50 C 0.11758(17) -0.0176(3) 0.49482(14) 0.0470(8) Uani 1 1 d . . . C51 C 0.09454(15) 0.0841(3) 0.49559(13) 0.0444(8) Uani 1 1 d . . . C52 C 0.06990(14) 0.1471(3) 0.44882(13) 0.0423(7) Uani 1 1 d . . . C53 C 0.05308(15) 0.0973(3) 0.39537(14) 0.0479(8) Uani 1 1 d . . . C54 C 0.07419(13) 0.1681(3) 0.35661(13) 0.0409(7) Uani 1 1 d . . . C55 C 0.09530(14) 0.0967(3) 0.31820(13) 0.0414(7) Uani 1 1 d . . . C56 C 0.15268(13) 0.1374(2) 0.30943(11) 0.0350(6) Uani 1 1 d . . . C57 C 0.19337(15) 0.0630(2) 0.30040(11) 0.0368(7) Uani 1 1 d . . . C58 C 0.25123(14) 0.0920(2) 0.30259(11) 0.0339(6) Uani 1 1 d . . . C59 C 0.29436(15) -0.0006(2) 0.31353(12) 0.0390(7) Uani 1 1 d . . . C60 C 0.34588(14) 0.0281(2) 0.36134(12) 0.0370(7) Uani 1 1 d . . . C61 C 0.36554(15) -0.0455(2) 0.40242(12) 0.0412(7) Uani 1 1 d . . . C62 C 0.40611(15) -0.0154(2) 0.45065(13) 0.0426(8) Uani 1 1 d . . . C63 C 0.40654(16) -0.0674(2) 0.50137(13) 0.0445(8) Uani 1 1 d . . . C64 C 0.43276(16) -0.0129(2) 0.54872(13) 0.0445(8) Uani 1 1 d . . . C65 C 0.41332(16) -0.0253(2) 0.59445(12) 0.0451(8) Uani 1 1 d . . . C66 C 0.36768(18) -0.0949(2) 0.59477(13) 0.0491(9) Uani 1 1 d . . . C67 C 0.3348(2) -0.0807(2) 0.63693(13) 0.0526(9) Uani 1 1 d . . . C68 C 0.26899(19) -0.1047(2) 0.61522(14) 0.0508(9) Uani 1 1 d . . . C69 C 0.2480(2) -0.1713(2) 0.57499(15) 0.0555(10) Uani 1 1 d . . . C70 C 0.1847(2) -0.1655(3) 0.54036(15) 0.0559(10) Uani 1 1 d . . . C71 C 0.1948(2) -0.1852(2) 0.48669(15) 0.0553(10) Uani 1 1 d . . . C72 C 0.15939(19) -0.1373(2) 0.43768(14) 0.0514(9) Uani 1 1 d . . . C73 C 0.11678(17) -0.0606(3) 0.44169(14) 0.0492(9) Uani 1 1 d . . . C74 C 0.09086(16) -0.0012(3) 0.39635(14) 0.0465(8) Uani 1 1 d . . . C75 C 0.11116(16) -0.0057(3) 0.35138(13) 0.0442(8) Uani 1 1 d . . . C76 C 0.15607(17) -0.0768(2) 0.34852(13) 0.0463(8) Uani 1 1 d . . . C77 C 0.18829(16) -0.0581(2) 0.30628(13) 0.0439(8) Uani 1 1 d . . . C78 C 0.25425(17) -0.0864(2) 0.32677(13) 0.0441(8) Uani 1 1 d . . . C79 C 0.27439(19) -0.1583(2) 0.36453(14) 0.0491(9) Uani 1 1 d . . . C80 C 0.33786(18) -0.1569(2) 0.39952(14) 0.0494(9) Uani 1 1 d . . . C81 C 0.32755(19) -0.1860(2) 0.45253(14) 0.0498(9) Uani 1 1 d . . . C82 C 0.36332(18) -0.1451(2) 0.50323(13) 0.0493(9) Uani 1 1 d . . . C83 C 0.34394(19) -0.1580(2) 0.54894(14) 0.0512(9) Uani 1 1 d . . . C84 C 0.2887(2) -0.2257(2) 0.54638(15) 0.0596(11) Uani 1 1 d . . . C85 C 0.2488(2) -0.2245(2) 0.49089(15) 0.0553(10) Uani 1 1 d . . . C86 C 0.2726(2) -0.2225(2) 0.44698(14) 0.0544(10) Uani 1 1 d . . . C87 C 0.2329(2) -0.2149(2) 0.39162(15) 0.0552(10) Uani 1 1 d . . . C88 C 0.17875(18) -0.1452(2) 0.39110(14) 0.0498(9) Uani 1 1 d . . . C89 C 0.46944(14) 0.3446(3) 0.42083(13) 0.0429(7) Uani 1 1 d . . . C90 C 0.41816(14) 0.3912(2) 0.65220(12) 0.0379(7) Uani 1 1 d . . . C91 C 0.17022(15) 0.2432(3) 0.66442(13) 0.0439(7) Uani 1 1 d . . . C92 C 0.06051(16) 0.3362(3) 0.53937(15) 0.0532(9) Uani 1 1 d . . . C93 C 0.03522(15) 0.4132(3) 0.40372(14) 0.0485(8) Uani 1 1 d . . . C94 C 0.11410(13) 0.4097(2) 0.30286(12) 0.0385(7) Uani 1 1 d . . . C95 C 0.35953(14) 0.2702(3) 0.29225(12) 0.0394(7) Uani 1 1 d . . . C96 C 0.48137(18) 0.0568(3) 0.67951(14) 0.0543(9) Uani 1 1 d . . . C97 C 0.2069(2) -0.0583(3) 0.67897(16) 0.0644(12) Uani 1 1 d . . . C98 C -0.01381(18) 0.0716(4) 0.37888(16) 0.0631(11) Uani 1 1 d . . . C99 C 0.04594(16) 0.0856(3) 0.26434(14) 0.0514(9) Uani 1 1 d . . . C100 C 0.31625(19) -0.0322(3) 0.26485(14) 0.0502(9) Uani 1 1 d . . . C101 C 0.3626(2) -0.1475(3) 0.68840(16) 0.0688(13) Uani 1 1 d . . . C102 C 0.1427(3) -0.2542(3) 0.5517(2) 0.0680(13) Uani 1 1 d . . . C103 C 0.15845(19) -0.1154(3) 0.25234(15) 0.0540(9) Uani 1 1 d . . . C104 C 0.3814(2) -0.2389(3) 0.38610(16) 0.0624(11) Uani 1 1 d . . . C105 C 0.3089(3) -0.3394(3) 0.56557(19) 0.0861(18) Uani 1 1 d . . . C106 C 0.2104(3) -0.3263(3) 0.36911(17) 0.0707(13) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 F1 0.0500(11) 0.0658(12) 0.0379(10) 0.0085(9) 0.0150(9) -0.0149(9) F2 0.0574(12) 0.0763(14) 0.0426(11) -0.0088(10) 0.0190(10) -0.0275(11) F3 0.0411(11) 0.0901(17) 0.0814(17) 0.0131(13) 0.0333(11) 0.0115(11) F4 0.0514(10) 0.0380(9) 0.0413(10) -0.0120(7) 0.0191(9) -0.0054(8) F5 0.0477(10) 0.0525(11) 0.0450(11) -0.0079(8) 0.0155(9) -0.0190(8) F6 0.0588(12) 0.0589(12) 0.0322(9) -0.0021(8) -0.0021(9) 0.0004(9) F7 0.0585(12) 0.0802(15) 0.0307(10) -0.0056(9) 0.0217(9) -0.0131(10) F8 0.0499(11) 0.0787(14) 0.0439(11) -0.0133(10) 0.0272(10) -0.0187(10) F9 0.0636(12) 0.0565(12) 0.0553(12) -0.0232(9) 0.0345(11) -0.0104(10) F10 0.0581(12) 0.0836(15) 0.0448(12) -0.0141(10) 0.0261(10) 0.0081(11) F11 0.0405(11) 0.138(3) 0.0842(18) -0.0444(17) 0.0329(12) -0.0178(13) F12 0.0599(13) 0.0784(16) 0.0557(13) -0.0093(11) 0.0184(11) 0.0280(11) F13 0.0368(10) 0.0956(17) 0.0587(14) -0.0025(12) 0.0182(10) 0.0134(10) F14 0.0475(11) 0.0587(12) 0.0680(14) -0.0114(10) 0.0079(10) 0.0200(9) F15 0.0406(10) 0.0824(15) 0.0459(11) -0.0011(10) 0.0039(9) 0.0157(10) F16 0.0569(11) 0.0483(10) 0.0432(10) 0.0173(8) 0.0188(9) 0.0183(9) F17 0.0564(12) 0.0593(12) 0.0410(11) -0.0049(9) -0.0120(9) 0.0122(10) F18 0.0459(10) 0.0419(10) 0.0485(11) 0.0008(8) 0.0076(9) 0.0144(8) F19 0.0385(9) 0.0721(13) 0.0386(10) 0.0045(9) 0.0179(8) 0.0048(9) F20 0.0512(11) 0.0812(14) 0.0266(9) -0.0012(9) 0.0162(9) -0.0018(10) F21 0.0694(13) 0.0490(11) 0.0518(12) 0.0197(9) 0.0325(11) 0.0071(9) F22 0.0789(15) 0.0755(15) 0.0380(11) -0.0012(10) -0.0064(11) 0.0260(12) F23 0.0823(16) 0.105(2) 0.0447(12) 0.0377(13) 0.0151(12) 0.0322(15) F24 0.0626(13) 0.0772(15) 0.0533(13) 0.0095(11) 0.0082(11) 0.0355(12) F25 0.0825(17) 0.112(2) 0.0454(13) 0.0030(13) 0.0341(13) -0.0310(16) F26 0.0912(19) 0.173(3) 0.0503(15) 0.0505(18) 0.0350(15) 0.010(2) F27 0.070(5) 0.048(2) 0.054(4) 0.020(2) 0.021(3) -0.021(2) F27A 0.187(19) 0.051(3) 0.077(7) 0.006(3) 0.068(10) -0.040(6) F28 0.0635(14) 0.108(2) 0.0639(15) -0.0236(14) 0.0322(12) -0.0494(14) F29 0.0691(15) 0.133(2) 0.0620(15) -0.0441(15) 0.0220(13) -0.0600(16) F30 0.0388(11) 0.119(2) 0.0741(17) -0.0081(15) 0.0116(11) -0.0142(13) F31 0.0553(12) 0.1042(19) 0.0366(11) -0.0003(11) 0.0053(10) -0.0209(12) F32 0.0449(12) 0.147(3) 0.0619(16) -0.0412(16) -0.0042(11) 0.0109(14) F33 0.1007(19) 0.0835(17) 0.0574(14) -0.0170(12) -0.0031(14) -0.0499(15) F34 0.0595(13) 0.1080(19) 0.0359(11) -0.0077(11) 0.0218(10) 0.0171(13) F35 0.0641(13) 0.1069(19) 0.0325(11) -0.0197(11) 0.0127(10) 0.0114(13) F36 0.204(4) 0.0521(14) 0.0832(19) -0.0080(13) 0.087(2) 0.0373(18) F37 0.1037(18) 0.0527(12) 0.0359(10) 0.0168(9) 0.0229(12) 0.0129(12) F38 0.161(3) 0.0744(17) 0.0555(14) 0.0345(12) 0.0331(17) 0.0684(19) F39 0.210(4) 0.0412(12) 0.0589(15) 0.0263(11) 0.0268(19) -0.0126(17) F40 0.076(4) 0.043(3) 0.146(8) 0.007(4) 0.052(5) -0.024(2) F40A 0.110(5) 0.068(4) 0.075(4) 0.006(4) 0.049(4) -0.029(4) F41 0.110(4) 0.039(3) 0.074(4) -0.012(2) 0.043(3) -0.034(3) F41A 0.190(8) 0.031(3) 0.134(6) -0.014(3) 0.091(6) -0.043(4) F42 0.115(6) 0.076(4) 0.070(5) 0.036(4) 0.012(4) -0.041(4) F42A 0.127(7) 0.082(7) 0.127(8) 0.029(5) 0.022(7) -0.066(6) F43 0.1103(19) 0.0541(12) 0.0384(11) -0.0091(9) 0.0039(12) -0.0259(12) F44 0.128(2) 0.0888(18) 0.0577(14) -0.0360(13) 0.0314(16) -0.0662(18) F45 0.132(3) 0.0764(17) 0.0685(17) -0.0449(14) 0.0042(17) 0.0216(17) F46 0.0848(17) 0.0646(14) 0.0764(17) -0.0163(12) 0.0170(14) 0.0342(13) F47 0.106(2) 0.0475(13) 0.117(2) -0.0439(14) 0.0094(17) 0.0248(13) F48 0.189(4) 0.0711(17) 0.109(2) 0.0208(16) 0.101(3) 0.069(2) F49 0.150(3) 0.0239(9) 0.0746(16) 0.0072(9) 0.0396(17) 0.0185(12) F50 0.284(5) 0.0361(13) 0.0653(18) 0.0205(12) 0.021(2) 0.049(2) F51 0.267(5) 0.0231(11) 0.162(3) 0.0181(15) 0.143(4) -0.0012(18) F52 0.135(2) 0.0344(11) 0.0813(17) -0.0182(11) 0.0415(17) -0.0302(13) F53 0.180(3) 0.0243(10) 0.126(2) -0.0196(12) 0.084(2) -0.0055(14) F54 0.258(5) 0.0393(13) 0.0609(16) -0.0148(11) 0.010(2) -0.0465(19) C1 0.0339(13) 0.0147(10) 0.0310(14) -0.0024(9) 0.0116(12) 0.0021(9) C2 0.0333(13) 0.0136(10) 0.0296(13) 0.0015(9) 0.0102(11) 0.0015(9) C3 0.0346(13) 0.0183(11) 0.0288(13) 0.0038(9) 0.0092(11) -0.0004(9) C4 0.0328(13) 0.0222(11) 0.0309(14) 0.0009(9) 0.0093(12) -0.0005(10) C5 0.0352(13) 0.0199(11) 0.0276(13) -0.0010(9) 0.0108(12) -0.0004(9) C6 0.0360(13) 0.0154(10) 0.0290(13) -0.0043(9) 0.0109(11) 0.0011(9) C7 0.0387(14) 0.0218(11) 0.0282(13) -0.0051(9) 0.0132(12) 0.0003(10) C8 0.0387(14) 0.0282(13) 0.0325(15) -0.0067(10) 0.0176(13) -0.0008(11) C9 0.0344(14) 0.0307(13) 0.0339(15) -0.0076(11) 0.0152(12) 0.0012(11) C10 0.0346(13) 0.0223(12) 0.0329(14) -0.0059(10) 0.0113(12) 0.0034(10) C11 0.0314(13) 0.0268(12) 0.0353(15) -0.0032(10) 0.0080(12) 0.0032(10) C12 0.0341(13) 0.0219(11) 0.0300(14) -0.0002(9) 0.0082(12) 0.0040(10) C13 0.0357(13) 0.0162(10) 0.0302(13) 0.0036(9) 0.0090(11) 0.0020(9) C14 0.0345(13) 0.0198(11) 0.0284(13) 0.0050(9) 0.0098(11) 0.0000(9) C15 0.0349(13) 0.0243(12) 0.0277(13) 0.0050(9) 0.0118(12) 0.0006(10) C16 0.0318(13) 0.0271(12) 0.0299(14) 0.0046(10) 0.0113(12) 0.0005(10) C17 0.0318(14) 0.0420(15) 0.0284(14) 0.0029(11) 0.0134(12) 0.0047(11) C18 0.0284(13) 0.0455(16) 0.0320(15) 0.0034(12) 0.0084(12) 0.0060(12) C19 0.0296(13) 0.0380(14) 0.0294(14) 0.0023(11) 0.0082(12) 0.0030(11) C20 0.0325(14) 0.0424(15) 0.0265(14) 0.0010(11) 0.0072(12) 0.0065(11) C21 0.0361(14) 0.0303(13) 0.0279(14) 0.0015(10) 0.0098(12) 0.0023(11) C22 0.0438(15) 0.0298(13) 0.0208(13) 0.0000(10) 0.0105(12) 0.0033(11) C23 0.0429(15) 0.0245(12) 0.0233(13) -0.0029(9) 0.0130(12) -0.0009(10) C24 0.0524(17) 0.0311(13) 0.0237(13) -0.0014(10) 0.0182(13) -0.0031(12) C25 0.0440(16) 0.0355(14) 0.0329(15) -0.0039(11) 0.0194(13) -0.0087(12) C26 0.0499(17) 0.0412(16) 0.0362(16) -0.0068(12) 0.0250(15) -0.0151(13) C27 0.0428(16) 0.0498(17) 0.0372(17) -0.0096(13) 0.0241(15) -0.0158(13) C28 0.0368(15) 0.0492(17) 0.0355(16) -0.0094(13) 0.0166(13) -0.0055(13) C29 0.0298(14) 0.0561(19) 0.0363(17) -0.0085(13) 0.0134(13) -0.0037(13) C30 0.0309(14) 0.0470(17) 0.0372(16) -0.0076(13) 0.0098(13) 0.0012(12) C31 0.0308(14) 0.0476(17) 0.0344(16) -0.0040(12) 0.0073(13) 0.0000(12) C32 0.0300(13) 0.0343(14) 0.0321(15) -0.0017(11) 0.0039(12) 0.0034(11) C33 0.0361(14) 0.0312(13) 0.0249(13) 0.0002(10) 0.0069(12) 0.0023(11) C34 0.0370(14) 0.0258(12) 0.0222(13) 0.0038(9) 0.0095(11) 0.0009(10) C35 0.0419(15) 0.0290(13) 0.0224(13) 0.0014(10) 0.0122(12) 0.0026(11) C36 0.0375(14) 0.0323(13) 0.0257(13) 0.0017(10) 0.0123(12) 0.0051(11) C37 0.0409(15) 0.0371(14) 0.0285(14) 0.0024(11) 0.0175(13) 0.0122(12) C38 0.0353(14) 0.0409(15) 0.0322(15) 0.0022(11) 0.0179(13) 0.0124(12) C39 0.0425(16) 0.0427(16) 0.0333(15) 0.0033(12) 0.0168(13) 0.0199(13) C40 0.0358(15) 0.0493(17) 0.0339(16) 0.0029(13) 0.0113(13) 0.0179(13) C41 0.0440(16) 0.0457(17) 0.0337(16) 0.0062(12) 0.0093(14) 0.0227(13) C42 0.0388(15) 0.0479(17) 0.0292(15) 0.0055(12) 0.0067(13) 0.0158(13) C43 0.0559(19) 0.0408(16) 0.0318(15) 0.0080(12) 0.0114(15) 0.0192(14) C44 0.0517(17) 0.0333(14) 0.0237(13) 0.0059(10) 0.0126(13) 0.0107(12) C45 0.072(2) 0.0272(13) 0.0263(14) 0.0063(10) 0.0182(15) 0.0049(13) C46 0.066(2) 0.0312(14) 0.0257(14) 0.0028(11) 0.0208(15) -0.0055(13) C47 0.085(3) 0.0298(14) 0.0389(17) 0.0010(12) 0.0329(18) -0.0123(15) C48 0.070(2) 0.0350(15) 0.0390(17) -0.0017(12) 0.0294(17) -0.0205(15) C49 0.079(2) 0.0335(15) 0.0464(19) -0.0037(13) 0.0339(19) -0.0244(15) C50 0.063(2) 0.0425(17) 0.0434(18) -0.0066(14) 0.0280(17) -0.0273(15) C51 0.0489(18) 0.0521(18) 0.0400(17) -0.0092(14) 0.0251(15) -0.0241(15) C52 0.0349(15) 0.0544(18) 0.0418(18) -0.0117(14) 0.0178(14) -0.0142(13) C53 0.0453(18) 0.059(2) 0.0415(18) -0.0141(15) 0.0148(15) -0.0216(15) C54 0.0337(15) 0.0516(18) 0.0365(16) -0.0090(13) 0.0079(13) -0.0099(13) C55 0.0430(16) 0.0460(17) 0.0355(16) -0.0118(13) 0.0114(14) -0.0143(13) C56 0.0421(16) 0.0369(15) 0.0263(14) -0.0053(11) 0.0099(13) -0.0056(12) C57 0.0541(18) 0.0305(14) 0.0274(14) -0.0072(11) 0.0137(13) -0.0060(12) C58 0.0487(16) 0.0306(13) 0.0241(13) -0.0024(10) 0.0125(13) 0.0042(12) C59 0.0588(19) 0.0312(14) 0.0321(15) -0.0031(11) 0.0210(15) 0.0076(13) C60 0.0497(17) 0.0349(14) 0.0313(15) -0.0023(11) 0.0196(14) 0.0140(12) C61 0.0606(19) 0.0297(14) 0.0380(16) -0.0007(11) 0.0214(15) 0.0196(13) C62 0.0575(19) 0.0359(15) 0.0371(16) 0.0023(12) 0.0177(15) 0.0259(14) C63 0.064(2) 0.0306(14) 0.0418(17) 0.0053(12) 0.0198(16) 0.0247(14) C64 0.0581(19) 0.0387(16) 0.0370(17) 0.0088(12) 0.0135(15) 0.0292(14) C65 0.065(2) 0.0367(16) 0.0343(16) 0.0104(12) 0.0156(16) 0.0261(15) C66 0.083(2) 0.0260(14) 0.0394(17) 0.0120(12) 0.0180(17) 0.0207(15) C67 0.097(3) 0.0274(14) 0.0370(17) 0.0131(12) 0.0240(19) 0.0135(16) C68 0.094(3) 0.0250(14) 0.0411(17) 0.0100(12) 0.0308(19) -0.0053(15) C69 0.107(3) 0.0219(14) 0.0477(19) 0.0071(13) 0.037(2) -0.0085(16) C70 0.098(3) 0.0286(15) 0.050(2) -0.0018(13) 0.035(2) -0.0209(17) C71 0.098(3) 0.0223(14) 0.052(2) -0.0044(13) 0.031(2) -0.0212(17) C72 0.083(3) 0.0278(14) 0.0488(19) -0.0072(13) 0.0262(19) -0.0240(15) C73 0.069(2) 0.0398(16) 0.0461(19) -0.0116(14) 0.0279(18) -0.0300(16) C74 0.0564(19) 0.0416(17) 0.0446(18) -0.0148(14) 0.0191(16) -0.0268(15) C75 0.0567(19) 0.0402(16) 0.0379(17) -0.0121(13) 0.0163(16) -0.0225(14) C76 0.067(2) 0.0323(15) 0.0414(18) -0.0136(13) 0.0177(16) -0.0192(14) C77 0.066(2) 0.0314(14) 0.0361(16) -0.0119(12) 0.0176(16) -0.0100(14) C78 0.074(2) 0.0252(13) 0.0368(16) -0.0116(11) 0.0207(16) 0.0009(13) C79 0.086(3) 0.0225(13) 0.0436(18) -0.0104(12) 0.0251(18) 0.0034(14) C80 0.081(2) 0.0264(14) 0.0456(18) -0.0025(12) 0.0253(18) 0.0162(15) C81 0.088(3) 0.0204(13) 0.0446(18) -0.0003(12) 0.0247(19) 0.0161(15) C82 0.082(2) 0.0251(14) 0.0426(18) 0.0047(12) 0.0205(18) 0.0241(15) C83 0.090(3) 0.0222(13) 0.0451(19) 0.0092(12) 0.0247(19) 0.0177(15) C84 0.115(3) 0.0189(14) 0.049(2) 0.0055(13) 0.030(2) 0.0016(16) C85 0.104(3) 0.0157(13) 0.052(2) 0.0002(12) 0.030(2) -0.0083(16) C86 0.103(3) 0.0156(12) 0.050(2) -0.0025(12) 0.029(2) 0.0047(15) C87 0.099(3) 0.0236(14) 0.0475(19) -0.0068(13) 0.027(2) -0.0065(16) C88 0.084(3) 0.0241(14) 0.0445(18) -0.0113(12) 0.0226(18) -0.0177(15) C89 0.0349(15) 0.0587(19) 0.0374(17) 0.0030(14) 0.0137(14) 0.0003(14) C90 0.0410(15) 0.0404(15) 0.0319(15) -0.0014(12) 0.0094(13) -0.0013(12) C91 0.0475(18) 0.0535(19) 0.0359(17) -0.0083(14) 0.0199(15) -0.0122(14) C92 0.0418(18) 0.077(3) 0.045(2) -0.0182(18) 0.0180(16) -0.0013(17) C93 0.0379(17) 0.063(2) 0.0448(19) -0.0065(16) 0.0111(15) 0.0092(15) C94 0.0370(15) 0.0420(16) 0.0346(16) 0.0001(12) 0.0068(13) 0.0074(12) C95 0.0403(16) 0.0482(17) 0.0312(16) 0.0019(12) 0.0123(13) 0.0036(13) C96 0.064(2) 0.062(2) 0.0374(18) 0.0139(16) 0.0149(17) 0.0314(18) C97 0.113(4) 0.0425(19) 0.049(2) 0.0068(16) 0.040(3) -0.017(2) C98 0.050(2) 0.092(3) 0.049(2) -0.020(2) 0.0158(19) -0.034(2) C99 0.0496(19) 0.063(2) 0.0401(19) -0.0161(16) 0.0101(16) -0.0157(17) C100 0.073(2) 0.0452(18) 0.0363(18) -0.0057(14) 0.0222(18) 0.0111(17) C101 0.124(4) 0.0391(19) 0.047(2) 0.0188(16) 0.029(2) 0.019(2) C102 0.112(4) 0.039(2) 0.063(3) 0.0002(18) 0.041(3) -0.027(2) C103 0.081(3) 0.0365(16) 0.045(2) -0.0172(14) 0.0193(19) -0.0157(17) C104 0.107(3) 0.0343(17) 0.051(2) -0.0058(15) 0.030(2) 0.0262(19) C105 0.180(6) 0.0249(17) 0.061(3) 0.0104(16) 0.046(3) 0.010(2) C106 0.133(4) 0.0265(17) 0.058(2) -0.0085(15) 0.036(3) -0.011(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 F1 C89 1.323(4) . ? F2 C89 1.335(4) . ? F3 C89 1.329(4) . ? F4 C90 1.332(4) . ? F5 C90 1.328(4) . ? F6 C90 1.327(3) . ? F7 C91 1.343(4) . ? F8 C91 1.333(4) . ? F9 C91 1.328(4) . ? F10 C92 1.326(4) . ? F11 C92 1.323(4) . ? F12 C92 1.337(5) . ? F13 C93 1.334(4) . ? F14 C93 1.323(4) . ? F15 C93 1.335(4) . ? F16 C94 1.334(4) . ? F17 C94 1.337(3) . ? F18 C94 1.327(4) . ? F19 C95 1.323(4) . ? F20 C95 1.340(4) . ? F21 C95 1.325(4) . ? F22 C96 1.321(5) . ? F23 C96 1.324(5) . ? F24 C96 1.333(4) . ? F25 C97 1.305(6) . ? F26 C97 1.305(5) . ? F27 F27A 0.944(19) . ? F27 C97 1.397(7) . ? F27A C97 1.337(11) . ? F28 C98 1.335(5) . ? F29 C98 1.341(5) . ? F30 C98 1.315(6) . ? F31 C99 1.320(4) . ? F32 C99 1.299(5) . ? F33 C99 1.325(4) . ? F34 C100 1.331(5) . ? F35 C100 1.327(4) . ? F36 C100 1.298(4) . ? F37 C101 1.323(5) . ? F38 C101 1.321(6) . ? F39 C101 1.339(6) . ? F40 F42A 0.954(10) . ? F40 C102 1.391(10) . ? F40 F40A 1.653(12) . ? F40A F42 0.896(9) . ? F40A C102 1.341(8) . ? F41 F41A 1.253(10) . ? F41 F42A 1.342(13) . ? F41 C102 1.371(7) . ? F41A F42 1.333(11) . ? F41A C102 1.373(9) . ? F42 C102 1.250(8) . ? F42A C102 1.194(11) . ? F43 C103 1.292(4) . ? F44 C103 1.300(5) . ? F45 C103 1.332(5) . ? F46 C104 1.307(5) . ? F47 C104 1.319(5) . ? F48 C104 1.333(5) . ? F49 C105 1.327(5) . ? F50 C105 1.303(6) . ? F51 C105 1.348(7) . ? F52 C106 1.328(5) . ? F53 C106 1.337(6) . ? F54 C106 1.296(5) . ? C1 C6 1.432(4) . ? C1 C2 1.434(4) . ? C1 C10 1.451(4) . ? C2 C13 1.430(4) . ? C2 C3 1.450(4) . ? C3 C16 1.428(4) . ? C3 C4 1.434(4) . ? C4 C5 1.359(4) . ? C4 C19 1.460(4) . ? C5 C6 1.419(4) . ? C5 C21 1.548(4) . ? C6 C7 1.404(4) . ? C7 C8 1.400(4) . ? C7 C23 1.463(4) . ? C8 C9 1.391(4) . ? C8 C25 1.559(4) . ? C9 C10 1.419(4) . ? C9 C28 1.525(4) . ? C10 C11 1.454(4) . ? C11 C12 1.350(4) . ? C11 C30 1.543(4) . ? C12 C13 1.430(4) . ? C12 C32 1.535(4) . ? C13 C14 1.399(4) . ? C14 C15 1.396(4) . ? C14 C34 1.459(4) . ? C15 C16 1.391(4) . ? C15 C36 1.556(4) . ? C16 C17 1.531(4) . ? C17 C18 1.522(4) . ? C17 C89 1.537(4) . ? C17 C38 1.556(4) . ? C18 C19 1.365(4) . ? C18 C40 1.406(4) . ? C19 C20 1.430(4) . ? C20 C42 1.368(4) . ? C20 C21 1.517(4) . ? C21 C22 1.524(4) . ? C21 C90 1.539(4) . ? C22 C23 1.389(4) . ? C22 C44 1.414(4) . ? C23 C24 1.386(4) . ? C24 C46 1.371(4) . ? C24 C25 1.510(4) . ? C25 C26 1.527(4) . ? C25 C91 1.554(5) . ? C26 C27 1.377(5) . ? C26 C48 1.429(5) . ? C27 C51 1.406(4) . ? C27 C28 1.541(5) . ? C28 C29 1.524(4) . ? C28 C92 1.546(5) . ? C29 C52 1.330(5) . ? C29 C30 1.497(5) . ? C30 C31 1.545(4) . ? C30 C93 1.570(4) . ? C31 C54 1.328(4) . ? C31 C32 1.520(4) . ? C32 C33 1.517(4) . ? C32 C94 1.537(4) . ? C33 C56 1.393(4) . ? C33 C34 1.396(4) . ? C34 C35 1.379(4) . ? C35 C58 1.378(4) . ? C35 C36 1.512(4) . ? C36 C37 1.525(4) . ? C36 C95 1.550(4) . ? C37 C38 1.381(4) . ? C37 C60 1.434(4) . ? C38 C39 1.410(4) . ? C39 C62 1.400(5) . ? C39 C40 1.445(4) . ? C40 C41 1.379(4) . ? C41 C42 1.414(4) . ? C41 C64 1.433(5) . ? C42 C43 1.526(5) . ? C43 C44 1.516(5) . ? C43 C96 1.544(5) . ? C43 C65 1.545(5) . ? C44 C45 1.406(5) . ? C45 C46 1.387(5) . ? C45 C67 1.547(4) . ? C46 C47 1.519(4) . ? C47 C68 1.527(5) . ? C47 C48 1.535(5) . ? C47 C97 1.557(5) . ? C48 C49 1.403(5) . ? C49 C50 1.416(5) . ? C49 C70 1.528(5) . ? C50 C51 1.385(5) . ? C50 C73 1.495(5) . ? C51 C52 1.445(5) . ? C52 C53 1.492(4) . ? C53 C74 1.514(5) . ? C53 C54 1.532(5) . ? C53 C98 1.544(5) . ? C54 C55 1.529(5) . ? C55 C56 1.514(4) . ? C55 C75 1.538(5) . ? C55 C99 1.576(4) . ? C56 C57 1.399(4) . ? C57 C58 1.390(5) . ? C57 C77 1.531(4) . ? C58 C59 1.513(4) . ? C59 C78 1.529(5) . ? C59 C60 1.533(4) . ? C59 C100 1.556(5) . ? C60 C61 1.400(4) . ? C61 C62 1.417(5) . ? C61 C80 1.531(5) . ? C62 C63 1.483(5) . ? C63 C64 1.409(5) . ? C63 C82 1.414(5) . ? C64 C65 1.407(5) . ? C65 C66 1.381(5) . ? C66 C83 1.424(5) . ? C66 C67 1.525(5) . ? C67 C68 1.523(6) . ? C67 C101 1.576(5) . ? C68 C69 1.333(5) . ? C69 C70 1.521(6) . ? C69 C84 1.526(6) . ? C70 C71 1.516(5) . ? C70 C102 1.565(5) . ? C71 C85 1.336(6) . ? C71 C72 1.461(5) . ? C72 C73 1.409(6) . ? C72 C88 1.422(5) . ? C73 C74 1.398(5) . ? C74 C75 1.392(5) . ? C75 C76 1.396(5) . ? C76 C88 1.396(5) . ? C76 C77 1.523(5) . ? C77 C78 1.536(5) . ? C77 C103 1.577(4) . ? C78 C79 1.329(5) . ? C79 C80 1.524(6) . ? C79 C87 1.528(5) . ? C80 C81 1.524(5) . ? C80 C104 1.555(5) . ? C81 C86 1.337(6) . ? C81 C82 1.464(5) . ? C82 C83 1.407(5) . ? C83 C84 1.534(6) . ? C84 C85 1.507(6) . ? C84 C105 1.541(5) . ? C85 C86 1.414(6) . ? C86 C87 1.507(5) . ? C87 C88 1.537(6) . ? C87 C106 1.549(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 F27A F27 C97 66.5(7) . . ? F27 F27A C97 73.2(14) . . ? F42A F40 C102 57.7(9) . . ? F42A F40 F40A 107.4(12) . . ? C102 F40 F40A 51.4(5) . . ? F42 F40A C102 64.4(7) . . ? F42 F40A F40 108.0(9) . . ? C102 F40A F40 54.2(5) . . ? F41A F41 F42A 113.2(7) . . ? F41A F41 C102 62.9(5) . . ? F42A F41 C102 52.2(5) . . ? F41 F41A F42 108.9(8) . . ? F41 F41A C102 62.8(5) . . ? F42 F41A C102 55.0(4) . . ? F40A F42 C102 75.3(8) . . ? F40A F42 F41A 139.3(11) . . ? C102 F42 F41A 64.1(6) . . ? F40 F42A C102 79.9(11) . . ? F40 F42A F41 134.1(14) . . ? C102 F42A F41 65.1(7) . . ? C6 C1 C2 118.5(2) . . ? C6 C1 C10 118.5(3) . . ? C2 C1 C10 120.5(2) . . ? C13 C2 C1 118.6(2) . . ? C13 C2 C3 117.8(2) . . ? C1 C2 C3 120.7(2) . . ? C16 C3 C4 119.1(2) . . ? C16 C3 C2 120.6(2) . . ? C4 C3 C2 117.1(3) . . ? C5 C4 C3 122.1(3) . . ? C5 C4 C19 109.2(2) . . ? C3 C4 C19 121.0(3) . . ? C4 C5 C6 121.3(2) . . ? C4 C5 C21 111.1(2) . . ? C6 C5 C21 123.3(2) . . ? C7 C6 C5 117.0(2) . . ? C7 C6 C1 119.2(2) . . ? C5 C6 C1 119.9(3) . . ? C8 C7 C6 121.9(3) . . ? C8 C7 C23 109.3(2) . . ? C6 C7 C23 119.3(2) . . ? C9 C8 C7 119.7(3) . . ? C9 C8 C25 125.3(3) . . ? C7 C8 C25 109.4(2) . . ? C8 C9 C10 120.9(3) . . ? C8 C9 C28 115.8(3) . . ? C10 C9 C28 120.7(3) . . ? C9 C10 C1 119.3(2) . . ? C9 C10 C11 120.5(3) . . ? C1 C10 C11 117.8(3) . . ? C12 C11 C10 120.6(3) . . ? C12 C11 C30 111.3(2) . . ? C10 C11 C30 124.6(3) . . ? C11 C12 C13 122.3(3) . . ? C11 C12 C32 112.6(2) . . ? C13 C12 C32 122.3(3) . . ? C14 C13 C12 117.8(2) . . ? C14 C13 C2 119.2(2) . . ? C12 C13 C2 119.7(3) . . ? C15 C14 C13 122.5(2) . . ? C15 C14 C34 109.0(2) . . ? C13 C14 C34 118.9(2) . . ? C16 C15 C14 120.1(3) . . ? C16 C15 C36 125.1(2) . . ? C14 C15 C36 109.7(2) . . ? C15 C16 C3 119.4(2) . . ? C15 C16 C17 115.7(2) . . ? C3 C16 C17 122.2(2) . . ? C18 C17 C16 111.6(2) . . ? C18 C17 C89 108.1(2) . . ? C16 C17 C89 112.0(2) . . ? C18 C17 C38 100.7(2) . . ? C16 C17 C38 107.2(2) . . ? C89 C17 C38 116.7(3) . . ? C19 C18 C40 117.7(3) . . ? C19 C18 C17 123.0(3) . . ? C40 C18 C17 110.4(3) . . ? C18 C19 C20 121.4(3) . . ? C18 C19 C4 119.5(2) . . ? C20 C19 C4 107.9(3) . . ? C42 C20 C19 119.5(3) . . ? C42 C20 C21 122.6(3) . . ? C19 C20 C21 109.2(2) . . ? C20 C21 C22 110.9(2) . . ? C20 C21 C90 113.8(2) . . ? C22 C21 C90 111.4(2) . . ? C20 C21 C5 100.1(2) . . ? C22 C21 C5 110.1(2) . . ? C90 C21 C5 110.0(2) . . ? C23 C22 C44 118.5(3) . . ? C23 C22 C21 115.6(2) . . ? C44 C22 C21 123.9(3) . . ? C24 C23 C22 121.9(3) . . ? C24 C23 C7 107.2(2) . . ? C22 C23 C7 123.7(3) . . ? C46 C24 C23 120.0(3) . . ? C46 C24 C25 123.3(3) . . ? C23 C24 C25 112.6(2) . . ? C24 C25 C26 109.2(3) . . ? C24 C25 C91 109.0(3) . . ? C26 C25 C91 114.9(3) . . ? C24 C25 C8 99.2(2) . . ? C26 C25 C8 107.7(2) . . ? C91 C25 C8 115.6(2) . . ? C27 C26 C48 118.7(3) . . ? C27 C26 C25 116.8(3) . . ? C48 C26 C25 122.3(3) . . ? C26 C27 C51 120.3(3) . . ? C26 C27 C28 125.8(3) . . ? C51 C27 C28 108.6(3) . . ? C29 C28 C9 112.4(3) . . ? C29 C28 C27 100.9(2) . . ? C9 C28 C27 107.1(2) . . ? C29 C28 C92 110.6(3) . . ? C9 C28 C92 109.7(3) . . ? C27 C28 C92 115.8(3) . . ? C52 C29 C30 122.5(3) . . ? C52 C29 C28 110.7(3) . . ? C30 C29 C28 123.3(3) . . ? C29 C30 C11 106.0(2) . . ? C29 C30 C31 110.7(3) . . ? C11 C30 C31 98.5(2) . . ? C29 C30 C93 112.3(3) . . ? C11 C30 C93 118.0(3) . . ? C31 C30 C93 110.4(3) . . ? C54 C31 C32 122.7(3) . . ? C54 C31 C30 123.7(3) . . ? C32 C31 C30 109.4(2) . . ? C33 C32 C31 111.3(2) . . ? C33 C32 C12 109.4(2) . . ? C31 C32 C12 99.3(2) . . ? C33 C32 C94 107.7(2) . . ? C31 C32 C94 116.7(2) . . ? C12 C32 C94 112.1(2) . . ? C56 C33 C34 118.4(3) . . ? C56 C33 C32 124.0(3) . . ? C34 C33 C32 116.1(2) . . ? C35 C34 C33 122.4(2) . . ? C35 C34 C14 107.8(2) . . ? C33 C34 C14 122.7(3) . . ? C58 C35 C34 119.1(3) . . ? C58 C35 C36 123.6(3) . . ? C34 C35 C36 112.4(2) . . ? C35 C36 C37 108.8(2) . . ? C35 C36 C95 110.6(2) . . ? C37 C36 C95 114.3(2) . . ? C35 C36 C15 99.1(2) . . ? C37 C36 C15 108.1(2) . . ? C95 C36 C15 114.8(2) . . ? C38 C37 C60 119.4(3) . . ? C38 C37 C36 116.1(3) . . ? C60 C37 C36 122.5(3) . . ? C37 C38 C39 119.8(3) . . ? C37 C38 C17 125.6(2) . . ? C39 C38 C17 109.5(3) . . ? C62 C39 C38 121.9(3) . . ? C62 C39 C40 122.5(3) . . ? C38 C39 C40 109.1(3) . . ? C41 C40 C18 120.6(3) . . ? C41 C40 C39 119.8(3) . . ? C18 C40 C39 108.9(3) . . ? C40 C41 C42 120.8(3) . . ? C40 C41 C64 119.5(3) . . ? C42 C41 C64 109.5(3) . . ? C20 C42 C41 118.6(3) . . ? C20 C42 C43 124.8(3) . . ? C41 C42 C43 109.0(3) . . ? C44 C43 C42 110.7(2) . . ? C44 C43 C96 113.8(3) . . ? C42 C43 C96 109.4(3) . . ? C44 C43 C65 107.6(3) . . ? C42 C43 C65 100.9(3) . . ? C96 C43 C65 113.7(3) . . ? C45 C44 C22 118.4(3) . . ? C45 C44 C43 117.9(3) . . ? C22 C44 C43 121.6(3) . . ? C46 C45 C44 121.7(3) . . ? C46 C45 C67 110.0(3) . . ? C44 C45 C67 124.9(3) . . ? C24 C46 C45 119.4(3) . . ? C24 C46 C47 122.1(3) . . ? C45 C46 C47 114.0(3) . . ? C46 C47 C68 99.1(3) . . ? C46 C47 C48 108.8(2) . . ? C68 C47 C48 111.9(3) . . ? C46 C47 C97 113.1(3) . . ? C68 C47 C97 112.8(3) . . ? C48 C47 C97 110.7(3) . . ? C49 C48 C26 119.9(3) . . ? C49 C48 C47 119.9(3) . . ? C26 C48 C47 119.3(3) . . ? C48 C49 C50 120.9(3) . . ? C48 C49 C70 121.4(4) . . ? C50 C49 C70 117.1(3) . . ? C51 C50 C49 117.3(3) . . ? C51 C50 C73 116.0(3) . . ? C49 C50 C73 122.5(4) . . ? C50 C51 C27 122.3(3) . . ? C50 C51 C52 123.8(3) . . ? C27 C51 C52 108.2(3) . . ? C29 C52 C51 110.9(3) . . ? C29 C52 C53 125.4(3) . . ? C51 C52 C53 121.3(3) . . ? C52 C53 C74 108.6(3) . . ? C52 C53 C54 109.7(3) . . ? C74 C53 C54 100.9(3) . . ? C52 C53 C98 110.0(3) . . ? C74 C53 C98 112.4(3) . . ? C54 C53 C98 114.8(3) . . ? C31 C54 C55 124.5(3) . . ? C31 C54 C53 122.5(3) . . ? C55 C54 C53 108.9(3) . . ? C56 C55 C54 111.4(2) . . ? C56 C55 C75 106.2(3) . . ? C54 C55 C75 100.5(3) . . ? C56 C55 C99 111.0(3) . . ? C54 C55 C99 110.9(3) . . ? C75 C55 C99 116.4(3) . . ? C33 C56 C57 118.9(3) . . ? C33 C56 C55 120.8(3) . . ? C57 C56 C55 118.5(3) . . ? C58 C57 C56 121.5(3) . . ? C58 C57 C77 110.8(3) . . ? C56 C57 C77 124.5(3) . . ? C35 C58 C57 119.5(3) . . ? C35 C58 C59 122.3(3) . . ? C57 C58 C59 113.8(3) . . ? C58 C59 C78 99.2(3) . . ? C58 C59 C60 108.4(2) . . ? C78 C59 C60 111.9(3) . . ? C58 C59 C100 113.0(3) . . ? C78 C59 C100 111.7(3) . . ? C60 C59 C100 112.0(3) . . ? C61 C60 C37 119.3(3) . . ? C61 C60 C59 120.2(3) . . ? C37 C60 C59 119.6(3) . . ? C60 C61 C62 121.3(3) . . ? C60 C61 C80 120.9(3) . . ? C62 C61 C80 117.3(3) . . ? C39 C62 C61 117.2(3) . . ? C39 C62 C63 117.3(3) . . ? C61 C62 C63 122.1(3) . . ? C64 C63 C82 116.6(3) . . ? C64 C63 C62 118.7(3) . . ? C82 C63 C62 120.1(3) . . ? C65 C64 C63 122.7(4) . . ? C65 C64 C41 109.0(3) . . ? C63 C64 C41 122.1(3) . . ? C66 C65 C64 120.4(3) . . ? C66 C65 C43 125.3(3) . . ? C64 C65 C43 109.6(3) . . ? C65 C66 C83 118.0(3) . . ? C65 C66 C67 118.5(3) . . ? C83 C66 C67 121.6(4) . . ? C68 C67 C66 111.4(3) . . ? C68 C67 C45 99.8(3) . . ? C66 C67 C45 107.3(3) . . ? C68 C67 C101 111.1(3) . . ? C66 C67 C101 113.1(3) . . ? C45 C67 C101 113.3(3) . . ? C69 C68 C67 122.7(4) . . ? C69 C68 C47 122.2(4) . . ? C67 C68 C47 112.5(3) . . ? C68 C69 C70 122.5(4) . . ? C68 C69 C84 121.7(4) . . ? C70 C69 C84 111.4(3) . . ? C71 C70 C69 100.2(3) . . ? C71 C70 C49 110.0(3) . . ? C69 C70 C49 111.8(3) . . ? C71 C70 C102 109.1(3) . . ? C69 C70 C102 114.5(3) . . ? C49 C70 C102 110.7(4) . . ? C85 C71 C72 121.6(4) . . ? C85 C71 C70 111.5(4) . . ? C72 C71 C70 124.3(4) . . ? C73 C72 C88 120.7(3) . . ? C73 C72 C71 117.2(3) . . ? C88 C72 C71 119.8(4) . . ? C74 C73 C72 116.8(3) . . ? C74 C73 C50 120.0(3) . . ? C72 C73 C50 119.1(3) . . ? C75 C74 C73 122.4(4) . . ? C75 C74 C53 110.6(3) . . ? C73 C74 C53 124.4(3) . . ? C74 C75 C76 120.5(3) . . ? C74 C75 C55 111.4(3) . . ? C76 C75 C55 124.7(3) . . ? C88 C76 C75 118.4(3) . . ? C88 C76 C77 121.7(3) . . ? C75 C76 C77 118.2(3) . . ? C76 C77 C57 107.1(3) . . ? C76 C77 C78 111.1(3) . . ? C57 C77 C78 99.5(3) . . ? C76 C77 C103 113.7(3) . . ? C57 C77 C103 112.8(3) . . ? C78 C77 C103 111.8(3) . . ? C79 C78 C59 122.0(3) . . ? C79 C78 C77 122.6(3) . . ? C59 C78 C77 112.4(3) . . ? C78 C79 C80 122.4(3) . . ? C78 C79 C87 121.4(4) . . ? C80 C79 C87 111.4(3) . . ? C79 C80 C81 100.4(3) . . ? C79 C80 C61 111.8(3) . . ? C81 C80 C61 110.0(3) . . ? C79 C80 C104 116.7(3) . . ? C81 C80 C104 109.1(3) . . ? C61 C80 C104 108.4(3) . . ? C86 C81 C82 121.1(4) . . ? C86 C81 C80 111.6(3) . . ? C82 C81 C80 123.9(4) . . ? C83 C82 C63 120.6(3) . . ? C83 C82 C81 120.2(4) . . ? C63 C82 C81 116.6(3) . . ? C82 C83 C66 121.3(4) . . ? C82 C83 C84 119.4(3) . . ? C66 C83 C84 118.4(3) . . ? C85 C84 C69 99.6(4) . . ? C85 C84 C83 109.4(3) . . ? C69 C84 C83 111.4(3) . . ? C85 C84 C105 112.5(3) . . ? C69 C84 C105 115.3(3) . . ? C83 C84 C105 108.3(4) . . ? C71 C85 C86 120.1(4) . . ? C71 C85 C84 114.2(4) . . ? C86 C85 C84 121.0(4) . . ? C81 C86 C85 119.9(4) . . ? C81 C86 C87 114.2(3) . . ? C85 C86 C87 121.0(4) . . ? C86 C87 C79 100.1(3) . . ? C86 C87 C88 109.7(3) . . ? C79 C87 C88 111.2(3) . . ? C86 C87 C106 111.8(3) . . ? C79 C87 C106 115.5(3) . . ? C88 C87 C106 108.2(4) . . ? C76 C88 C72 120.6(4) . . ? C76 C88 C87 119.3(3) . . ? C72 C88 C87 119.2(3) . . ? F1 C89 F3 108.4(3) . . ? F1 C89 F2 106.5(3) . . ? F3 C89 F2 108.1(3) . . ? F1 C89 C17 112.8(2) . . ? F3 C89 C17 110.7(3) . . ? F2 C89 C17 110.2(3) . . ? F6 C90 F5 107.9(2) . . ? F6 C90 F4 108.3(3) . . ? F5 C90 F4 107.4(2) . . ? F6 C90 C21 111.8(2) . . ? F5 C90 C21 110.8(3) . . ? F4 C90 C21 110.5(2) . . ? F9 C91 F8 109.2(3) . . ? F9 C91 F7 106.2(3) . . ? F8 C91 F7 105.7(3) . . ? F9 C91 C25 112.0(3) . . ? F8 C91 C25 113.3(3) . . ? F7 C91 C25 110.0(3) . . ? F11 C92 F10 108.7(3) . . ? F11 C92 F12 108.5(3) . . ? F10 C92 F12 106.0(3) . . ? F11 C92 C28 111.5(3) . . ? F10 C92 C28 112.1(3) . . ? F12 C92 C28 109.9(3) . . ? F14 C93 F13 108.5(3) . . ? F14 C93 F15 108.0(3) . . ? F13 C93 F15 105.3(3) . . ? F14 C93 C30 112.1(3) . . ? F13 C93 C30 110.9(3) . . ? F15 C93 C30 111.7(3) . . ? F18 C94 F16 106.0(3) . . ? F18 C94 F17 108.6(2) . . ? F16 C94 F17 107.8(3) . . ? F18 C94 C32 112.8(3) . . ? F16 C94 C32 110.7(2) . . ? F17 C94 C32 110.6(3) . . ? F19 C95 F21 108.9(3) . . ? F19 C95 F20 106.2(3) . . ? F21 C95 F20 106.4(2) . . ? F19 C95 C36 112.9(2) . . ? F21 C95 C36 111.7(3) . . ? F20 C95 C36 110.3(3) . . ? F22 C96 F23 107.7(3) . . ? F22 C96 F24 108.4(3) . . ? F23 C96 F24 107.7(3) . . ? F22 C96 C43 111.2(3) . . ? F23 C96 C43 112.4(3) . . ? F24 C96 C43 109.4(3) . . ? F25 C97 F26 107.8(4) . . ? F25 C97 F27A 126.0(10) . . ? F26 C97 F27A 85.8(11) . . ? F25 C97 F27 94.2(5) . . ? F26 C97 F27 121.4(5) . . ? F27A C97 F27 40.3(8) . . ? F25 C97 C47 111.7(3) . . ? F26 C97 C47 111.2(4) . . ? F27A C97 C47 110.8(5) . . ? F27 C97 C47 109.2(4) . . ? F30 C98 F28 108.7(4) . . ? F30 C98 F29 109.4(4) . . ? F28 C98 F29 106.2(3) . . ? F30 C98 C53 111.4(3) . . ? F28 C98 C53 109.7(3) . . ? F29 C98 C53 111.3(4) . . ? F32 C99 F31 108.0(4) . . ? F32 C99 F33 108.9(3) . . ? F31 C99 F33 106.2(3) . . ? F32 C99 C55 112.0(3) . . ? F31 C99 C55 111.0(3) . . ? F33 C99 C55 110.6(3) . . ? F36 C100 F35 110.1(3) . . ? F36 C100 F34 105.6(4) . . ? F35 C100 F34 106.6(3) . . ? F36 C100 C59 112.4(3) . . ? F35 C100 C59 111.0(3) . . ? F34 C100 C59 110.8(3) . . ? F38 C101 F37 108.9(4) . . ? F38 C101 F39 107.0(3) . . ? F37 C101 F39 106.4(4) . . ? F38 C101 C67 112.1(4) . . ? F37 C101 C67 112.2(3) . . ? F39 C101 C67 109.9(4) . . ? F42A C102 F42 133.3(7) . . ? F42A C102 F40A 115.3(8) . . ? F42 C102 F40A 40.3(5) . . ? F42A C102 F41 62.7(7) . . ? F42 C102 F41 106.7(6) . . ? F40A C102 F41 137.2(4) . . ? F42A C102 F41A 115.1(8) . . ? F42 C102 F41A 60.9(6) . . ? F40A C102 F41A 101.1(6) . . ? F41 C102 F41A 54.3(4) . . ? F42A C102 F40 42.5(6) . . ? F42 C102 F40 105.9(7) . . ? F40A C102 F40 74.5(6) . . ? F41 C102 F40 100.3(6) . . ? F41A C102 F40 137.9(5) . . ? F42A C102 C70 108.3(5) . . ? F42 C102 C70 117.1(6) . . ? F40A C102 C70 108.3(5) . . ? F41 C102 C70 112.5(4) . . ? F41A C102 C70 108.3(5) . . ? F40 C102 C70 112.7(4) . . ? F43 C103 F44 110.4(4) . . ? F43 C103 F45 106.1(3) . . ? F44 C103 F45 105.4(3) . . ? F43 C103 C77 112.2(3) . . ? F44 C103 C77 112.0(3) . . ? F45 C103 C77 110.3(3) . . ? F46 C104 F47 108.1(3) . . ? F46 C104 F48 105.6(4) . . ? F47 C104 F48 108.0(3) . . ? F46 C104 C80 110.6(3) . . ? F47 C104 C80 111.9(4) . . ? F48 C104 C80 112.4(3) . . ? F50 C105 F49 108.4(5) . . ? F50 C105 F51 108.3(4) . . ? F49 C105 F51 106.5(4) . . ? F50 C105 C84 112.7(4) . . ? F49 C105 C84 110.1(3) . . ? F51 C105 C84 110.5(5) . . ? F54 C106 F52 109.5(5) . . ? F54 C106 F53 108.4(4) . . ? F52 C106 F53 105.4(3) . . ? F54 C106 C87 112.0(3) . . ? F52 C106 C87 109.7(3) . . ? F53 C106 C87 111.6(4) . . ? _diffrn_measured_fraction_theta_max 0.813 _diffrn_reflns_theta_full 32.60 _diffrn_measured_fraction_theta_full 0.926 _refine_diff_density_max 0.781 _refine_diff_density_min -0.558 _refine_diff_density_rms 0.068 # Attachment 'X3AB315.CIF' data_x3ab315 _database_code_depnum_ccdc_archive 'CCDC 738710' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C115.60 H12 F54' _chemical_formula_weight 2426.45 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 Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.6410(10) _cell_length_b 15.6720(10) _cell_length_c 22.165(2) _cell_angle_alpha 79.967(5) _cell_angle_beta 77.090(5) _cell_angle_gamma 81.570(4) _cell_volume 4519.4(6) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 25000 _cell_measurement_theta_min 5 _cell_measurement_theta_max 32 _exptl_crystal_description needle _exptl_crystal_colour orange _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.01 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.783 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2383 _exptl_absorpt_coefficient_mu 0.182 _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 'BL 14.2, PSF, BESSY, Berlin, Germany' _diffrn_radiation_monochromator Cu(113) _diffrn_measurement_device_type MAR225 _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 50753 _diffrn_reflns_av_R_equivalents 0.0795 _diffrn_reflns_av_sigmaI/netI 0.0740 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 3.42 _diffrn_reflns_theta_max 36.53 _reflns_number_total 16463 _reflns_number_gt 9738 _reflns_threshold_expression >2sigma(I) _computing_data_collection XDS _computing_cell_refinement XDS _computing_data_reduction XDS _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^+2.0000P] 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 16463 _refine_ls_number_parameters 1676 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1522 _refine_ls_R_factor_gt 0.0883 _refine_ls_wR_factor_ref 0.2502 _refine_ls_wR_factor_gt 0.2322 _refine_ls_goodness_of_fit_ref 1.415 _refine_ls_restrained_S_all 1.415 _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 F1 F 0.4973(3) 1.1050(3) 0.1468(2) 0.0848(13) Uani 1 1 d . . . F2 F 0.4462(2) 0.9895(3) 0.13166(16) 0.0679(11) Uani 1 1 d . . . F3 F 0.5780(2) 1.0355(3) 0.07204(16) 0.0647(10) Uani 1 1 d . . . F4 F 0.3037(2) 0.7456(2) 0.29565(14) 0.0506(8) Uani 1 1 d . . . F5 F 0.3611(2) 0.6224(2) 0.34154(15) 0.0471(8) Uani 1 1 d . . . F6 F 0.2880(2) 0.7235(2) 0.39565(15) 0.0502(8) Uani 1 1 d . . . F7 F 0.7428(2) 0.36819(19) 0.45025(15) 0.0495(8) Uani 1 1 d . . . F8 F 0.5967(2) 0.4330(2) 0.48289(16) 0.0562(9) Uani 1 1 d . . . F9 F 0.6262(2) 0.3848(2) 0.39562(18) 0.0594(9) Uani 1 1 d . . . F10 F 0.9677(2) 0.3438(2) 0.29937(18) 0.0582(9) Uani 1 1 d . . . F11 F 0.8596(3) 0.3652(2) 0.23811(17) 0.0600(9) Uani 1 1 d . . . F12 F 0.8084(3) 0.3459(2) 0.33662(18) 0.0617(9) Uani 1 1 d . . . F13 F 1.0346(3) 0.3955(2) 0.16948(17) 0.0644(10) Uani 1 1 d . . . F14 F 1.0708(3) 0.4843(3) 0.08654(17) 0.0686(10) Uani 1 1 d . . . F15 F 0.9212(3) 0.4428(3) 0.11347(19) 0.0703(10) Uani 1 1 d . . . F16 F 0.9682(3) 0.7360(3) -0.00579(15) 0.0625(9) Uani 1 1 d . . . F17 F 0.9727(3) 0.5992(3) 0.02117(16) 0.0646(10) Uani 1 1 d . . . F18 F 1.1064(3) 0.6604(3) 0.01226(16) 0.0770(12) Uani 1 1 d . . . F19 F 0.8916(3) 1.0677(3) 0.02229(17) 0.0756(12) Uani 1 1 d . . . F20 F 0.7381(2) 1.1142(2) 0.05732(17) 0.0633(10) Uani 1 1 d . . . F21 F 0.7732(3) 1.0077(3) 0.00347(17) 0.0762(11) Uani 1 1 d . . . F22 F 0.30491(19) 0.8394(2) 0.46902(15) 0.0544(8) Uani 1 1 d . . . F23 F 0.3921(2) 0.8279(2) 0.53936(14) 0.0580(9) Uani 1 1 d . . . F24 F 0.3650(2) 0.9511(2) 0.48362(17) 0.0576(9) Uani 1 1 d . . . F25 F 0.7353(3) 0.4709(2) 0.54098(15) 0.0583(9) Uani 1 1 d . . . F26 F 0.6530(3) 0.5699(2) 0.59364(15) 0.0654(10) Uani 1 1 d . . . F27 F 0.8150(3) 0.5505(3) 0.57576(18) 0.0771(12) Uani 1 1 d . . . F28 F 1.2077(3) 0.4689(2) 0.20507(18) 0.0664(10) Uani 1 1 d . . . F29 F 1.2107(2) 0.4927(2) 0.29727(16) 0.0605(9) Uani 1 1 d . . . F30 F 1.2888(2) 0.5698(3) 0.21804(18) 0.0654(10) Uani 1 1 d . . . F31 F 1.2656(3) 0.6554(3) 0.0918(2) 0.0794(12) Uani 1 1 d . . . F32 F 1.3149(2) 0.7227(3) 0.15216(17) 0.0696(11) Uani 1 1 d . . . F33 F 1.2549(3) 0.7932(3) 0.0765(2) 0.0882(14) Uani 1 1 d . . . F34 F 1.0597(3) 1.0942(3) 0.08203(18) 0.0673(10) Uani 1 1 d . . . F35 F 0.9151(3) 1.1602(3) 0.1160(2) 0.0878(14) Uani 1 1 d . . . F36 F 1.0371(3) 1.1488(3) 0.1640(2) 0.0789(12) Uani 1 1 d . . . F37 F 0.5173(2) 0.7183(2) 0.59746(13) 0.0471(7) Uani 1 1 d . . . F38 F 0.6571(2) 0.7461(2) 0.61368(13) 0.0476(8) Uani 1 1 d . . . F39 F 0.5489(2) 0.8506(2) 0.58587(14) 0.0493(8) Uani 1 1 d . . . F40 F 0.9525(4) 0.6616(7) 0.5674(3) 0.057(3) Uani 0.63(2) 1 d P . . F40A F 1.0099(18) 0.7081(10) 0.5429(10) 0.108(14) Uani 0.37(2) 1 d P . . F41 F 1.0345(7) 0.5755(5) 0.5065(4) 0.054(3) Uani 0.63(2) 1 d P . . F41A F 0.9745(17) 0.5845(13) 0.5426(12) 0.113(12) Uani 0.37(2) 1 d P . . F42 F 1.0813(5) 0.6998(5) 0.4983(4) 0.055(4) Uani 0.63(2) 1 d P . . F42A F 1.0925(10) 0.6297(17) 0.4735(7) 0.114(12) Uani 0.37(2) 1 d P . . F43 F 1.2837(2) 0.8839(3) 0.1862(2) 0.0720(11) Uani 1 1 d . . . F44 F 1.2259(3) 0.9664(5) 0.1136(2) 0.124(2) Uani 1 1 d . . . F45 F 1.2159(3) 1.0097(3) 0.1977(3) 0.111(2) Uani 1 1 d . . . F46 F 0.7946(2) 1.1581(2) 0.34916(19) 0.0604(9) Uani 1 1 d . . . F47 F 0.9524(3) 1.1366(2) 0.3526(2) 0.0714(11) Uani 1 1 d . . . F48 F 0.9064(3) 1.1843(2) 0.2654(2) 0.0738(11) Uani 1 1 d . . . F49 F 0.8609(2) 0.9679(2) 0.51314(16) 0.0548(8) Uani 1 1 d . . . F50 F 0.7573(2) 0.8867(2) 0.57522(15) 0.0558(9) Uani 1 1 d . . . F51 F 0.9176(3) 0.8448(3) 0.55917(18) 0.0699(11) Uani 1 1 d . . . F52 F 1.1178(3) 1.0356(2) 0.3560(2) 0.0715(11) Uani 1 1 d . . . F53 F 1.2144(2) 0.9337(3) 0.3140(2) 0.0869(14) Uani 1 1 d . . . F54 F 1.1359(3) 0.9080(3) 0.4076(2) 0.0780(12) Uani 1 1 d . . . C1 C 0.6774(3) 0.6484(3) 0.2140(2) 0.0353(11) Uani 1 1 d . . . C2 C 0.6868(3) 0.7270(3) 0.1687(2) 0.0366(12) Uani 1 1 d . . . C3 C 0.6163(3) 0.8038(4) 0.1773(2) 0.0386(12) Uani 1 1 d . . . C4 C 0.5303(3) 0.7962(3) 0.2284(2) 0.0360(11) Uani 1 1 d . . . C5 C 0.5200(3) 0.7218(3) 0.2718(2) 0.0358(11) Uani 1 1 d . . . C6 C 0.5936(3) 0.6478(3) 0.2664(2) 0.0352(11) Uani 1 1 d . . . C7 C 0.6028(3) 0.5911(3) 0.3225(2) 0.0346(11) Uani 1 1 d . . . C8 C 0.6900(3) 0.5334(3) 0.3268(2) 0.0357(11) Uani 1 1 d . . . C9 C 0.7688(3) 0.5280(3) 0.2759(2) 0.0372(11) Uani 1 1 d . . . C10 C 0.7638(4) 0.5830(3) 0.2184(3) 0.0400(12) Uani 1 1 d . . . C11 C 0.8550(4) 0.5941(4) 0.1702(2) 0.0388(12) Uani 1 1 d . . . C12 C 0.8634(4) 0.6686(4) 0.1287(2) 0.0433(13) Uani 1 1 d . . . C13 C 0.7827(4) 0.7385(4) 0.1266(2) 0.0387(12) Uani 1 1 d . . . C14 C 0.8067(4) 0.8211(4) 0.1009(2) 0.0391(12) Uani 1 1 d . . . C15 C 0.7403(4) 0.8968(4) 0.1137(2) 0.0388(12) Uani 1 1 d . . . C16 C 0.6447(4) 0.8889(4) 0.1511(2) 0.0378(12) Uani 1 1 d . . . C17 C 0.5895(4) 0.9702(4) 0.1765(3) 0.0429(13) Uani 1 1 d . . . C18 C 0.5198(3) 0.9509(4) 0.2394(2) 0.0390(12) Uani 1 1 d . . . C19 C 0.4819(3) 0.8720(4) 0.2593(2) 0.0387(12) Uani 1 1 d . . . C20 C 0.4480(3) 0.8418(3) 0.3237(2) 0.0332(11) Uani 1 1 d . . . C21 C 0.4524(3) 0.7431(3) 0.3341(2) 0.0320(11) Uani 1 1 d . . . C22 C 0.5049(3) 0.7020(3) 0.3885(2) 0.0314(10) Uani 1 1 d . . . C23 C 0.5619(3) 0.6231(3) 0.3817(2) 0.0303(10) Uani 1 1 d . . . C24 C 0.6261(3) 0.5855(3) 0.4227(2) 0.0324(10) Uani 1 1 d . . . C25 C 0.7011(3) 0.5130(3) 0.3969(2) 0.0340(11) Uani 1 1 d . . . C26 C 0.8087(3) 0.5313(3) 0.3991(2) 0.0318(10) Uani 1 1 d . . . C27 C 0.8844(3) 0.5107(3) 0.3499(2) 0.0311(10) Uani 1 1 d . . . C28 C 0.8696(3) 0.4825(3) 0.2896(2) 0.0359(11) Uani 1 1 d . . . C29 C 0.9588(3) 0.5165(3) 0.2421(2) 0.0383(12) Uani 1 1 d . . . C30 C 0.9602(4) 0.5444(4) 0.1741(2) 0.0438(13) Uani 1 1 d . . . C31 C 1.0260(4) 0.6186(4) 0.1468(2) 0.0421(12) Uani 1 1 d . . . C32 C 0.9750(4) 0.6849(4) 0.1006(2) 0.0423(12) Uani 1 1 d . . . C33 C 0.9904(4) 0.7767(4) 0.1047(2) 0.0396(12) Uani 1 1 d . . . C34 C 0.9116(3) 0.8415(4) 0.0928(2) 0.0397(12) Uani 1 1 d . . . C35 C 0.9094(4) 0.9258(4) 0.1035(2) 0.0419(13) Uani 1 1 d . . . C36 C 0.8036(4) 0.9751(4) 0.1071(2) 0.0453(13) Uani 1 1 d . . . C37 C 0.7717(4) 1.0138(4) 0.1672(3) 0.0434(13) Uani 1 1 d . . . C38 C 0.6709(4) 1.0158(3) 0.1960(3) 0.0426(12) Uani 1 1 d . . . C39 C 0.6387(4) 1.0273(3) 0.2597(3) 0.0408(12) Uani 1 1 d . . . C40 C 0.5430(3) 0.9938(3) 0.2844(2) 0.0370(11) Uani 1 1 d . . . C41 C 0.5166(3) 0.9616(3) 0.3472(2) 0.0336(11) Uani 1 1 d . . . C42 C 0.4640(3) 0.8882(3) 0.3677(2) 0.0339(11) Uani 1 1 d . . . C43 C 0.4811(3) 0.8465(3) 0.4328(2) 0.0334(11) Uani 1 1 d . . . C44 C 0.5175(3) 0.7494(3) 0.4345(2) 0.0331(11) Uani 1 1 d . . . C45 C 0.5873(3) 0.7128(3) 0.4733(2) 0.0313(10) Uani 1 1 d . . . C46 C 0.6409(3) 0.6317(3) 0.4666(2) 0.0318(10) Uani 1 1 d . . . C47 C 0.7386(3) 0.6167(3) 0.4906(2) 0.0296(10) Uani 1 1 d . . . C48 C 0.8256(3) 0.5865(3) 0.4389(2) 0.0301(10) Uani 1 1 d . . . C49 C 0.9170(3) 0.6256(3) 0.4248(2) 0.0316(10) Uani 1 1 d . . . C50 C 0.9900(3) 0.6099(3) 0.3708(2) 0.0323(11) Uani 1 1 d . . . C51 C 0.9748(3) 0.5490(3) 0.3372(2) 0.0313(10) Uani 1 1 d . . . C52 C 1.0210(3) 0.5464(3) 0.2710(2) 0.0357(11) Uani 1 1 d . . . C53 C 1.1068(4) 0.5950(4) 0.2394(2) 0.0401(12) Uani 1 1 d . . . C54 C 1.0941(3) 0.6396(4) 0.1748(2) 0.0389(12) Uani 1 1 d . . . C55 C 1.1353(3) 0.7278(3) 0.1622(2) 0.0372(11) Uani 1 1 d . . . C56 C 1.0642(3) 0.7989(4) 0.1327(2) 0.0393(12) Uani 1 1 d . . . C57 C 1.0566(3) 0.8838(4) 0.1470(2) 0.0381(12) Uani 1 1 d . . . C58 C 0.9798(4) 0.9472(4) 0.1324(2) 0.0405(12) Uani 1 1 d . . . C59 C 0.9580(4) 1.0206(4) 0.1715(3) 0.0423(13) Uani 1 1 d . . . C60 C 0.8438(4) 1.0279(3) 0.2023(3) 0.0397(12) Uani 1 1 d . . . C61 C 0.8121(4) 1.0339(3) 0.2659(3) 0.0419(12) Uani 1 1 d . . . C62 C 0.7094(4) 1.0284(3) 0.2972(3) 0.0408(12) Uani 1 1 d . . . C63 C 0.6823(3) 0.9933(3) 0.3635(2) 0.0360(11) Uani 1 1 d . . . C64 C 0.5870(3) 0.9610(3) 0.3872(2) 0.0344(11) Uani 1 1 d . . . C65 C 0.5714(3) 0.8931(3) 0.4372(2) 0.0342(11) Uani 1 1 d . . . C66 C 0.6499(3) 0.8547(3) 0.4673(2) 0.0339(11) Uani 1 1 d . . . C67 C 0.6404(3) 0.7655(3) 0.5063(2) 0.0339(11) Uani 1 1 d . . . C68 C 0.7445(3) 0.7095(3) 0.5009(2) 0.0317(11) Uani 1 1 d . . . C69 C 0.8300(3) 0.7449(3) 0.4887(2) 0.0321(10) Uani 1 1 d . . . C70 C 0.9312(3) 0.6956(3) 0.4606(2) 0.0320(11) Uani 1 1 d . . . C71 C 0.9782(3) 0.7704(3) 0.4149(2) 0.0339(11) Uani 1 1 d . . . C72 C 1.0445(3) 0.7596(3) 0.3548(2) 0.0332(11) Uani 1 1 d . . . C73 C 1.0580(3) 0.6768(3) 0.3349(2) 0.0332(11) Uani 1 1 d . . . C74 C 1.1053(3) 0.6715(3) 0.2724(2) 0.0333(11) Uani 1 1 d . . . C75 C 1.1260(3) 0.7451(4) 0.2288(2) 0.0366(12) Uani 1 1 d . . . C76 C 1.1056(3) 0.8269(3) 0.2478(2) 0.0368(11) Uani 1 1 d . . . C77 C 1.1033(3) 0.9074(3) 0.1979(2) 0.0384(12) Uani 1 1 d . . . C78 C 1.0222(3) 0.9799(3) 0.2208(3) 0.0408(12) Uani 1 1 d . . . C79 C 0.9937(4) 0.9891(3) 0.2795(3) 0.0423(13) Uani 1 1 d . . . C80 C 0.8879(4) 1.0338(3) 0.3064(3) 0.0397(12) Uani 1 1 d . . . C81 C 0.8620(3) 0.9768(3) 0.3671(2) 0.0373(12) Uani 1 1 d . . . C82 C 0.7596(3) 0.9582(3) 0.3980(2) 0.0341(11) Uani 1 1 d . . . C83 C 0.7428(3) 0.8906(3) 0.4482(2) 0.0338(11) Uani 1 1 d . . . C84 C 0.8339(3) 0.8430(3) 0.4768(2) 0.0357(11) Uani 1 1 d . . . C85 C 0.9288(3) 0.8475(3) 0.4266(2) 0.0332(11) Uani 1 1 d . . . C86 C 0.9429(3) 0.9217(3) 0.3811(2) 0.0348(11) Uani 1 1 d . . . C87 C 1.0360(3) 0.9253(3) 0.3304(2) 0.0388(12) Uani 1 1 d . . . C88 C 1.0686(3) 0.8339(3) 0.3108(2) 0.0346(11) Uani 1 1 d . . . C89 C 0.5282(4) 1.0278(4) 0.1305(3) 0.0526(15) Uani 1 1 d . . . C90 C 0.3481(3) 0.7081(4) 0.3434(2) 0.0384(12) Uani 1 1 d . . . C91 C 0.6679(4) 0.4232(3) 0.4318(3) 0.0420(13) Uani 1 1 d . . . C92 C 0.8771(4) 0.3829(4) 0.2907(3) 0.0446(13) Uani 1 1 d . . . C93 C 0.9967(5) 0.4665(4) 0.1346(3) 0.0555(15) Uani 1 1 d . . . C94 C 1.0064(4) 0.6687(5) 0.0313(3) 0.0527(15) Uani 1 1 d . . . C95 C 0.8007(5) 1.0426(4) 0.0472(3) 0.0577(16) Uani 1 1 d . . . C96 C 0.3851(3) 0.8665(4) 0.4822(2) 0.0407(12) Uani 1 1 d . . . C97 C 0.7334(4) 0.5520(4) 0.5515(2) 0.0406(12) Uani 1 1 d . . . C98 C 1.2052(4) 0.5297(4) 0.2402(3) 0.0479(14) Uani 1 1 d . . . C99 C 1.2455(4) 0.7244(4) 0.1201(2) 0.0465(14) Uani 1 1 d . . . C100 C 0.9934(4) 1.1073(4) 0.1329(3) 0.0543(15) Uani 1 1 d . . . C101 C 0.5898(3) 0.7699(4) 0.5769(2) 0.0400(12) Uani 1 1 d . . . C102 C 1.0013(3) 0.6567(4) 0.5083(3) 0.0394(13) Uani 1 1 d . . . C103 C 1.2089(4) 0.9440(4) 0.1726(3) 0.0462(13) Uani 1 1 d . . . C104 C 0.8876(4) 1.1290(4) 0.3184(3) 0.0484(14) Uani 1 1 d . . . C105 C 0.8421(4) 0.8862(4) 0.5315(3) 0.0446(13) Uani 1 1 d . . . C106 C 1.1270(4) 0.9529(4) 0.3523(3) 0.0467(14) Uani 1 1 d . . . C107 C 0.4185(11) 0.2705(17) 0.9581(7) 0.099(7) Uani 0.50 1 d P . . C108 C 0.4387(15) 0.3474(16) 0.9185(12) 0.089(7) Uani 0.40 1 d P . . C109 C 0.3783(12) 0.4424(14) 0.9056(9) 0.118(7) Uani 0.60 1 d P . . C110 C 0.2801(14) 0.421(2) 0.9662(13) 0.130(9) Uani 0.50 1 d P . . C111 C 0.270(2) 0.341(2) 1.0034(12) 0.112(9) Uani 0.40 1 d P . . C112 C 0.299(2) 0.275(2) 1.0214(18) 0.151(15) Uani 0.40 1 d P . . C113 C 0.4836(13) 0.1959(17) 0.9676(15) 0.121(12) Uani 0.40 1 d P . . C114 C 0.392(4) 0.1676(16) 1.0003(18) 0.23(2) Uani 0.50 1 d P . . C115 C 0.2910(14) 0.1995(18) 1.0449(9) 0.095(6) Uani 0.50 1 d P . . C116 C 0.4470(18) 0.4822(16) 0.8390(14) 0.126(9) Uani 0.50 1 d P . . C117 C 0.4369(16) 0.565(2) 0.7978(13) 0.103(8) Uani 0.40 1 d P . . C118 C 0.3564(14) 0.634(2) 0.8178(14) 0.123(10) Uani 0.40 1 d P . . C119 C 0.292(2) 0.607(2) 0.8738(14) 0.094(9) Uani 0.30 1 d P . . C120 C 0.3002(17) 0.519(2) 0.9131(12) 0.087(9) Uani 0.30 1 d P . . C121 C 0.5080(15) 0.5839(16) 0.7422(9) 0.109(6) Uani 0.50 1 d P . . C122 C 0.361(2) 0.7192(17) 0.7661(15) 0.097(8) Uani 0.40 1 d P . . C123 C 0.471(2) 0.712(3) 0.7636(11) 0.115(13) Uani 0.30 1 d P . . C124 C 0.4931(13) 0.691(2) 0.8249(14) 0.120(10) Uani 0.40 1 d P . . C125 C 0.4068(18) 0.6881(16) 0.8778(12) 0.100(7) Uani 0.40 1 d P . . C126 C 0.3122(13) 0.7216(14) 0.8578(13) 0.110(7) Uani 0.50 1 d P . . C127 C 0.301(3) 0.7313(16) 0.8047(15) 0.097(8) Uani 0.40 1 d P . . C128 C 0.593(2) 0.654(5) 0.860(4) 0.34(6) Uani 0.30 1 d P . . C129 C 0.425(3) 0.6724(19) 0.9443(14) 0.112(13) Uani 0.30 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 F1 0.099(3) 0.064(3) 0.095(3) 0.005(2) -0.062(2) 0.028(2) F2 0.0381(16) 0.095(3) 0.068(2) 0.030(2) -0.0323(15) -0.0145(17) F3 0.0505(18) 0.086(3) 0.053(2) 0.0252(19) -0.0282(16) -0.0068(17) F4 0.0291(14) 0.068(2) 0.0588(19) 0.0064(16) -0.0300(13) -0.0067(13) F5 0.0326(14) 0.052(2) 0.0617(19) 0.0010(16) -0.0233(13) -0.0102(13) F6 0.0275(14) 0.070(2) 0.0550(19) -0.0074(17) -0.0107(13) -0.0103(13) F7 0.0393(15) 0.0384(18) 0.067(2) 0.0117(16) -0.0217(14) 0.0010(13) F8 0.0396(16) 0.050(2) 0.067(2) 0.0128(17) -0.0030(15) -0.0039(14) F9 0.0567(19) 0.046(2) 0.085(2) 0.0047(18) -0.0368(17) -0.0204(15) F10 0.0536(18) 0.0395(19) 0.085(2) -0.0107(18) -0.0291(17) 0.0084(14) F11 0.074(2) 0.047(2) 0.072(2) -0.0226(18) -0.0332(18) -0.0015(16) F12 0.063(2) 0.043(2) 0.079(2) -0.0083(19) -0.0146(18) -0.0059(16) F13 0.067(2) 0.056(2) 0.072(2) -0.0215(19) -0.0207(18) 0.0104(17) F14 0.063(2) 0.083(3) 0.059(2) -0.028(2) -0.0060(18) 0.0069(19) F15 0.068(2) 0.077(3) 0.081(3) -0.039(2) -0.0302(19) 0.0017(18) F16 0.070(2) 0.080(3) 0.0408(18) -0.0044(18) -0.0203(16) -0.0083(18) F17 0.076(2) 0.075(3) 0.0471(19) -0.0206(19) -0.0146(17) -0.0056(19) F18 0.047(2) 0.136(4) 0.048(2) -0.029(2) -0.0034(15) -0.004(2) F19 0.0483(19) 0.092(3) 0.070(2) 0.043(2) -0.0171(17) -0.0107(19) F20 0.0516(18) 0.065(2) 0.068(2) 0.0227(19) -0.0284(16) -0.0018(17) F21 0.094(3) 0.084(3) 0.051(2) 0.014(2) -0.037(2) -0.006(2) F22 0.0227(13) 0.080(2) 0.063(2) -0.0192(18) -0.0108(13) -0.0009(14) F23 0.0314(15) 0.091(3) 0.0428(17) -0.0006(17) -0.0085(12) 0.0135(15) F24 0.0392(16) 0.059(2) 0.073(2) -0.0244(18) -0.0054(15) 0.0089(15) F25 0.064(2) 0.051(2) 0.0498(19) 0.0060(17) -0.0086(15) 0.0042(16) F26 0.065(2) 0.064(2) 0.0440(18) 0.0112(17) 0.0066(16) 0.0188(18) F27 0.071(2) 0.098(3) 0.069(2) 0.028(2) -0.0532(19) -0.020(2) F28 0.058(2) 0.069(2) 0.076(2) -0.033(2) -0.0217(18) 0.0192(17) F29 0.0458(17) 0.073(2) 0.056(2) -0.0045(18) -0.0189(15) 0.0235(16) F30 0.0345(16) 0.078(3) 0.079(2) -0.003(2) -0.0135(16) 0.0037(16) F31 0.049(2) 0.107(3) 0.083(3) -0.047(3) 0.0095(18) -0.008(2) F32 0.0298(15) 0.113(3) 0.067(2) -0.015(2) -0.0097(15) -0.0076(17) F33 0.0403(19) 0.110(4) 0.083(3) 0.034(3) 0.0045(18) 0.009(2) F34 0.054(2) 0.068(3) 0.069(2) 0.015(2) -0.0023(18) -0.0171(17) F35 0.054(2) 0.063(3) 0.124(4) 0.051(3) -0.023(2) -0.0063(18) F36 0.100(3) 0.051(2) 0.088(3) 0.010(2) -0.020(2) -0.041(2) F37 0.0316(14) 0.069(2) 0.0408(16) -0.0084(15) -0.0079(12) -0.0035(14) F38 0.0360(14) 0.072(2) 0.0377(15) -0.0120(15) -0.0164(12) 0.0017(14) F39 0.0429(16) 0.058(2) 0.0451(17) -0.0170(16) -0.0083(13) 0.0093(14) F40 0.042(3) 0.093(9) 0.038(3) -0.007(4) -0.023(2) 0.009(3) F40A 0.16(3) 0.072(11) 0.13(2) -0.056(14) -0.13(3) 0.065(14) F41 0.059(6) 0.051(4) 0.059(5) -0.014(4) -0.042(5) 0.025(4) F41A 0.104(15) 0.097(17) 0.14(2) 0.077(18) -0.093(16) -0.034(14) F42 0.043(4) 0.062(6) 0.068(6) 0.021(5) -0.041(4) -0.020(3) F42A 0.041(7) 0.22(3) 0.074(9) -0.045(12) -0.034(7) 0.071(12) F43 0.0285(15) 0.073(3) 0.109(3) 0.023(2) -0.0252(17) -0.0124(15) F44 0.059(2) 0.241(7) 0.071(3) 0.059(3) -0.034(2) -0.085(3) F45 0.044(2) 0.098(4) 0.199(6) -0.063(4) 0.012(3) -0.038(2) F46 0.0460(18) 0.042(2) 0.097(3) -0.0204(19) -0.0174(17) -0.0013(14) F47 0.060(2) 0.055(2) 0.118(3) -0.029(2) -0.050(2) -0.0019(16) F48 0.102(3) 0.036(2) 0.085(3) 0.004(2) -0.024(2) -0.0225(19) F49 0.0556(19) 0.053(2) 0.065(2) -0.0219(18) -0.0187(16) -0.0107(15) F50 0.0470(17) 0.079(2) 0.0496(18) -0.0297(18) -0.0129(14) -0.0040(15) F51 0.060(2) 0.087(3) 0.081(2) -0.041(2) -0.0519(19) 0.0246(18) F52 0.065(2) 0.053(2) 0.118(3) -0.023(2) -0.057(2) -0.0021(17) F53 0.0349(18) 0.134(4) 0.113(3) -0.067(3) -0.0155(19) -0.021(2) F54 0.072(2) 0.083(3) 0.095(3) 0.020(2) -0.063(2) -0.027(2) C1 0.035(2) 0.039(3) 0.039(3) -0.005(2) -0.016(2) -0.011(2) C2 0.031(2) 0.051(3) 0.034(3) -0.005(2) -0.0190(19) -0.006(2) C3 0.031(2) 0.055(4) 0.035(3) -0.002(3) -0.021(2) -0.003(2) C4 0.028(2) 0.047(3) 0.038(3) -0.004(3) -0.0199(19) 0.001(2) C5 0.025(2) 0.049(3) 0.040(3) -0.004(3) -0.0205(19) -0.005(2) C6 0.030(2) 0.038(3) 0.043(3) -0.004(2) -0.017(2) -0.009(2) C7 0.025(2) 0.037(3) 0.046(3) -0.001(2) -0.0144(19) -0.0094(19) C8 0.034(2) 0.028(3) 0.051(3) -0.005(2) -0.019(2) -0.0052(19) C9 0.035(2) 0.034(3) 0.049(3) -0.010(2) -0.018(2) -0.003(2) C10 0.037(2) 0.041(3) 0.051(3) -0.016(3) -0.020(2) -0.004(2) C11 0.037(3) 0.044(3) 0.040(3) -0.012(3) -0.015(2) -0.003(2) C12 0.036(3) 0.056(4) 0.042(3) -0.012(3) -0.015(2) 0.000(2) C13 0.038(3) 0.051(4) 0.031(2) -0.004(3) -0.017(2) -0.007(2) C14 0.035(2) 0.053(4) 0.030(2) 0.005(3) -0.0160(19) -0.007(2) C15 0.039(3) 0.046(3) 0.033(3) 0.005(2) -0.021(2) -0.005(2) C16 0.036(2) 0.043(3) 0.036(3) 0.008(3) -0.021(2) -0.005(2) C17 0.033(2) 0.048(3) 0.049(3) 0.006(3) -0.023(2) -0.001(2) C18 0.026(2) 0.045(3) 0.047(3) 0.000(3) -0.021(2) 0.006(2) C19 0.024(2) 0.051(4) 0.044(3) -0.002(3) -0.021(2) 0.002(2) C20 0.0181(19) 0.042(3) 0.042(3) -0.003(2) -0.0154(18) 0.0019(18) C21 0.021(2) 0.036(3) 0.040(3) 0.005(2) -0.0178(18) -0.0033(18) C22 0.0205(19) 0.037(3) 0.036(2) 0.003(2) -0.0112(18) -0.0026(18) C23 0.022(2) 0.034(3) 0.037(3) 0.003(2) -0.0140(18) -0.0094(18) C24 0.024(2) 0.034(3) 0.039(3) 0.000(2) -0.0104(18) -0.0017(18) C25 0.027(2) 0.030(3) 0.046(3) 0.002(2) -0.0127(19) -0.0072(19) C26 0.027(2) 0.031(3) 0.037(3) 0.001(2) -0.0148(19) 0.0039(18) C27 0.038(2) 0.019(3) 0.035(2) 0.004(2) -0.0141(19) 0.0004(18) C28 0.035(2) 0.026(3) 0.050(3) -0.005(2) -0.016(2) -0.0037(19) C29 0.032(2) 0.038(3) 0.048(3) -0.017(3) -0.012(2) 0.005(2) C30 0.040(3) 0.053(4) 0.040(3) -0.009(3) -0.013(2) -0.001(2) C31 0.035(2) 0.055(4) 0.036(3) -0.008(3) -0.005(2) -0.002(2) C32 0.034(2) 0.052(4) 0.043(3) -0.002(3) -0.013(2) -0.008(2) C33 0.033(2) 0.053(4) 0.032(2) 0.003(3) -0.0087(19) -0.007(2) C34 0.034(2) 0.054(4) 0.031(2) 0.008(3) -0.0120(19) -0.011(2) C35 0.032(2) 0.054(4) 0.034(3) 0.014(3) -0.011(2) -0.004(2) C36 0.040(3) 0.053(4) 0.042(3) 0.012(3) -0.021(2) -0.005(2) C37 0.034(2) 0.042(3) 0.053(3) 0.008(3) -0.021(2) -0.002(2) C38 0.037(3) 0.036(3) 0.056(3) 0.006(3) -0.022(2) -0.001(2) C39 0.039(3) 0.030(3) 0.054(3) 0.008(3) -0.022(2) -0.001(2) C40 0.030(2) 0.032(3) 0.049(3) -0.001(2) -0.019(2) 0.0065(19) C41 0.024(2) 0.033(3) 0.044(3) -0.007(2) -0.0143(19) 0.0092(19) C42 0.0196(19) 0.039(3) 0.042(3) -0.005(2) -0.0127(18) 0.0086(19) C43 0.024(2) 0.034(3) 0.041(3) -0.001(2) -0.0116(19) 0.0032(19) C44 0.0191(19) 0.038(3) 0.043(3) -0.004(2) -0.0109(18) 0.0007(18) C45 0.023(2) 0.041(3) 0.031(2) -0.002(2) -0.0105(17) -0.0019(19) C46 0.023(2) 0.036(3) 0.035(2) 0.003(2) -0.0111(18) -0.0012(19) C47 0.026(2) 0.032(3) 0.030(2) 0.004(2) -0.0121(17) -0.0019(18) C48 0.029(2) 0.023(3) 0.036(2) 0.005(2) -0.0160(18) 0.0060(18) C49 0.027(2) 0.032(3) 0.037(2) -0.001(2) -0.0175(19) 0.0064(19) C50 0.022(2) 0.038(3) 0.036(2) -0.002(2) -0.0143(18) 0.0072(18) C51 0.030(2) 0.026(3) 0.038(3) -0.002(2) -0.0139(19) 0.0051(18) C52 0.026(2) 0.032(3) 0.050(3) -0.012(2) -0.012(2) 0.0064(19) C53 0.031(2) 0.047(3) 0.043(3) -0.009(3) -0.012(2) 0.003(2) C54 0.030(2) 0.047(3) 0.038(3) -0.008(2) -0.007(2) 0.002(2) C55 0.029(2) 0.044(3) 0.038(3) -0.003(2) -0.0090(19) -0.002(2) C56 0.029(2) 0.049(3) 0.038(3) 0.002(3) -0.0078(19) -0.005(2) C57 0.026(2) 0.045(3) 0.039(3) 0.008(3) -0.0071(19) -0.009(2) C58 0.032(2) 0.048(3) 0.038(3) 0.009(3) -0.009(2) -0.009(2) C59 0.031(2) 0.042(3) 0.052(3) 0.012(3) -0.016(2) -0.009(2) C60 0.037(2) 0.033(3) 0.051(3) 0.005(3) -0.020(2) -0.006(2) C61 0.036(2) 0.030(3) 0.062(4) 0.004(3) -0.021(2) -0.007(2) C62 0.041(3) 0.029(3) 0.056(3) -0.002(3) -0.025(2) 0.001(2) C63 0.031(2) 0.031(3) 0.049(3) -0.009(2) -0.016(2) 0.0039(19) C64 0.030(2) 0.033(3) 0.043(3) -0.011(2) -0.017(2) 0.0094(19) C65 0.026(2) 0.041(3) 0.039(3) -0.013(2) -0.0127(19) 0.0068(19) C66 0.027(2) 0.040(3) 0.036(3) -0.013(2) -0.0112(19) 0.0073(19) C67 0.021(2) 0.044(3) 0.036(3) -0.007(2) -0.0095(18) 0.0044(19) C68 0.027(2) 0.043(3) 0.026(2) -0.005(2) -0.0149(17) 0.0043(19) C69 0.029(2) 0.036(3) 0.032(2) -0.005(2) -0.0151(18) 0.0049(19) C70 0.023(2) 0.037(3) 0.037(2) -0.001(2) -0.0158(18) 0.0028(19) C71 0.021(2) 0.043(3) 0.042(3) -0.008(2) -0.0170(19) 0.0017(19) C72 0.022(2) 0.038(3) 0.042(3) -0.004(3) -0.0159(19) -0.0006(19) C73 0.0184(19) 0.037(3) 0.046(3) -0.007(2) -0.0128(19) 0.0007(18) C74 0.019(2) 0.037(3) 0.043(3) -0.004(3) -0.0094(18) -0.0004(18) C75 0.023(2) 0.045(3) 0.042(3) -0.008(3) -0.0117(19) 0.002(2) C76 0.022(2) 0.046(3) 0.044(3) -0.001(3) -0.0120(19) -0.006(2) C77 0.027(2) 0.039(3) 0.049(3) 0.001(3) -0.012(2) -0.007(2) C78 0.028(2) 0.036(3) 0.063(4) 0.002(3) -0.017(2) -0.015(2) C79 0.032(2) 0.039(3) 0.060(4) -0.003(3) -0.019(2) -0.010(2) C80 0.034(2) 0.031(3) 0.055(3) -0.002(3) -0.017(2) -0.003(2) C81 0.032(2) 0.033(3) 0.052(3) -0.013(3) -0.016(2) -0.001(2) C82 0.029(2) 0.032(3) 0.047(3) -0.014(2) -0.016(2) 0.0012(19) C83 0.027(2) 0.038(3) 0.040(3) -0.012(2) -0.0154(19) 0.0059(19) C84 0.026(2) 0.044(3) 0.040(3) -0.009(2) -0.0152(19) 0.005(2) C85 0.024(2) 0.039(3) 0.039(3) -0.007(2) -0.0136(18) -0.0006(19) C86 0.030(2) 0.029(3) 0.048(3) -0.007(3) -0.016(2) 0.0015(19) C87 0.028(2) 0.043(3) 0.048(3) -0.005(3) -0.015(2) -0.002(2) C88 0.022(2) 0.038(3) 0.048(3) -0.005(3) -0.0152(19) -0.0047(19) C89 0.043(3) 0.061(4) 0.054(4) 0.009(3) -0.026(3) 0.000(3) C90 0.030(2) 0.045(4) 0.042(3) 0.003(3) -0.020(2) -0.001(2) C91 0.039(3) 0.030(3) 0.057(3) 0.005(3) -0.020(2) -0.005(2) C92 0.041(3) 0.035(3) 0.060(4) -0.014(3) -0.014(3) 0.002(2) C93 0.055(3) 0.063(4) 0.054(4) -0.023(3) -0.017(3) -0.001(3) C94 0.042(3) 0.073(5) 0.045(3) -0.006(3) -0.011(2) -0.013(3) C95 0.051(3) 0.063(4) 0.060(4) 0.009(3) -0.030(3) -0.003(3) C96 0.028(2) 0.047(3) 0.046(3) -0.003(3) -0.014(2) 0.005(2) C97 0.034(2) 0.048(4) 0.038(3) 0.003(3) -0.014(2) 0.002(2) C98 0.035(3) 0.054(4) 0.053(3) -0.010(3) -0.013(2) 0.010(2) C99 0.040(3) 0.059(4) 0.036(3) -0.008(3) -0.010(2) 0.012(3) C100 0.045(3) 0.057(4) 0.058(4) 0.008(3) -0.017(3) -0.004(3) C101 0.029(2) 0.056(4) 0.036(3) -0.011(3) -0.012(2) 0.006(2) C102 0.029(2) 0.051(4) 0.041(3) -0.004(3) -0.020(2) 0.002(2) C103 0.033(3) 0.051(4) 0.056(4) -0.006(3) -0.015(2) -0.006(2) C104 0.048(3) 0.032(3) 0.071(4) 0.000(3) -0.031(3) -0.005(2) C105 0.039(3) 0.052(4) 0.050(3) -0.016(3) -0.020(2) 0.002(2) C106 0.034(3) 0.044(4) 0.069(4) -0.015(3) -0.022(3) -0.002(2) C107 0.066(9) 0.20(2) 0.057(9) -0.029(12) -0.047(7) -0.016(11) C108 0.076(12) 0.118(17) 0.111(17) -0.053(15) -0.081(12) 0.010(12) C109 0.083(9) 0.191(18) 0.122(13) -0.106(14) -0.056(10) 0.000(11) C110 0.070(11) 0.20(3) 0.133(19) -0.07(2) -0.047(12) 0.025(14) C111 0.14(2) 0.14(3) 0.081(16) -0.032(17) -0.076(16) -0.01(2) C112 0.14(2) 0.13(2) 0.23(4) 0.04(3) -0.17(3) -0.04(2) C113 0.037(9) 0.103(18) 0.21(3) 0.077(19) -0.059(13) -0.038(10) C114 0.43(6) 0.106(17) 0.25(4) 0.00(2) -0.32(5) -0.02(3) C115 0.083(11) 0.126(18) 0.092(13) -0.031(13) -0.012(10) -0.050(11) C116 0.126(17) 0.120(18) 0.17(2) -0.066(18) -0.100(18) 0.018(14) C117 0.067(13) 0.15(2) 0.114(19) -0.040(18) -0.038(13) -0.018(14) C118 0.034(9) 0.21(3) 0.13(2) -0.06(2) -0.012(11) 0.003(13) C119 0.074(17) 0.12(3) 0.09(2) -0.032(19) -0.042(15) 0.029(16) C120 0.045(12) 0.16(3) 0.069(15) -0.033(19) -0.019(11) -0.019(15) C121 0.088(12) 0.149(19) 0.083(12) 0.000(12) -0.019(10) -0.009(12) C122 0.106(18) 0.088(17) 0.12(2) -0.026(16) -0.083(16) 0.031(14) C123 0.074(17) 0.22(4) 0.028(11) -0.009(16) 0.016(11) 0.01(2) C124 0.036(9) 0.20(3) 0.15(2) -0.11(2) -0.007(11) 0.009(12) C125 0.097(16) 0.109(18) 0.110(18) -0.029(14) -0.057(14) 0.007(13) C126 0.067(10) 0.108(16) 0.17(2) -0.039(15) -0.037(12) -0.004(9) C127 0.15(3) 0.063(14) 0.11(2) -0.022(15) -0.076(19) -0.028(15) C128 0.041(16) 0.41(9) 0.70(15) -0.46(10) -0.14(4) 0.11(3) C129 0.14(3) 0.07(2) 0.080(19) -0.016(16) 0.064(19) 0.006(17) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag F1 C89 1.307(8) . ? F2 C89 1.338(7) . ? F3 C89 1.316(7) . ? F4 C90 1.341(5) . ? F5 C90 1.334(6) . ? F6 C90 1.299(6) . ? F7 C91 1.326(5) . ? F8 C91 1.332(6) . ? F9 C91 1.343(6) . ? F10 C92 1.335(6) . ? F11 C92 1.323(6) . ? F12 C92 1.333(7) . ? F13 C93 1.347(7) . ? F14 C93 1.316(7) . ? F15 C93 1.344(7) . ? F16 C94 1.337(7) . ? F17 C94 1.314(7) . ? F18 C94 1.329(6) . ? F19 C95 1.325(7) . ? F20 C95 1.327(7) . ? F21 C95 1.336(8) . ? F22 C96 1.336(6) . ? F23 C96 1.323(6) . ? F24 C96 1.318(6) . ? F25 C97 1.328(7) . ? F26 C97 1.304(6) . ? F27 C97 1.336(6) . ? F28 C98 1.323(7) . ? F29 C98 1.311(7) . ? F30 C98 1.338(7) . ? F31 C99 1.309(7) . ? F32 C99 1.300(6) . ? F33 C99 1.317(7) . ? F34 C100 1.305(7) . ? F35 C100 1.334(7) . ? F36 C100 1.307(7) . ? F37 C101 1.321(6) . ? F38 C101 1.332(5) . ? F39 C101 1.334(6) . ? F40 F40A 1.13(2) . ? F40 C102 1.341(8) . ? F40 F41A 1.38(3) . ? F40A F42 1.23(2) . ? F40A C102 1.238(12) . ? F41 F41A 1.02(3) . ? F41 F42A 1.27(2) . ? F41 C102 1.292(9) . ? F41A C102 1.300(15) . ? F42 F42A 1.29(2) . ? F42 C102 1.322(7) . ? F42A C102 1.361(13) . ? F43 C103 1.332(6) . ? F44 C103 1.271(7) . ? F45 C103 1.276(7) . ? F46 C104 1.354(7) . ? F47 C104 1.315(6) . ? F48 C104 1.332(7) . ? F49 C105 1.318(7) . ? F50 C105 1.332(6) . ? F51 C105 1.343(6) . ? F52 C106 1.299(6) . ? F53 C106 1.329(7) . ? F54 C106 1.324(7) . ? C1 C6 1.435(7) . ? C1 C2 1.449(7) . ? C1 C10 1.452(7) . ? C2 C3 1.439(7) . ? C2 C13 1.442(7) . ? C3 C16 1.431(8) . ? C3 C4 1.441(7) . ? C4 C5 1.379(7) . ? C4 C19 1.472(7) . ? C5 C6 1.422(7) . ? C5 C21 1.540(7) . ? C6 C7 1.416(7) . ? C7 C8 1.395(6) . ? C7 C23 1.450(7) . ? C8 C9 1.379(7) . ? C8 C25 1.568(7) . ? C9 C10 1.418(8) . ? C9 C28 1.522(6) . ? C10 C11 1.457(8) . ? C11 C12 1.357(8) . ? C11 C30 1.541(7) . ? C12 C13 1.436(7) . ? C12 C32 1.551(7) . ? C13 C14 1.375(8) . ? C14 C15 1.413(8) . ? C14 C34 1.477(7) . ? C15 C16 1.390(7) . ? C15 C36 1.570(8) . ? C16 C17 1.512(8) . ? C17 C18 1.512(8) . ? C17 C89 1.548(7) . ? C17 C38 1.576(7) . ? C18 C19 1.373(8) . ? C18 C40 1.408(7) . ? C19 C20 1.417(7) . ? C20 C42 1.384(7) . ? C20 C21 1.517(7) . ? C21 C22 1.537(6) . ? C21 C90 1.558(6) . ? C22 C23 1.374(7) . ? C22 C44 1.415(7) . ? C23 C24 1.400(6) . ? C24 C46 1.373(7) . ? C24 C25 1.512(7) . ? C25 C26 1.548(6) . ? C25 C91 1.561(8) . ? C26 C27 1.372(7) . ? C26 C48 1.413(7) . ? C27 C51 1.401(7) . ? C27 C28 1.541(7) . ? C28 C29 1.513(7) . ? C28 C92 1.546(7) . ? C29 C52 1.347(7) . ? C29 C30 1.492(8) . ? C30 C31 1.531(8) . ? C30 C93 1.582(8) . ? C31 C54 1.331(7) . ? C31 C32 1.534(7) . ? C32 C33 1.504(8) . ? C32 C94 1.554(8) . ? C33 C34 1.403(7) . ? C33 C56 1.406(7) . ? C34 C35 1.378(8) . ? C35 C58 1.374(7) . ? C35 C36 1.526(7) . ? C36 C37 1.508(8) . ? C36 C95 1.552(8) . ? C37 C38 1.378(7) . ? C37 C60 1.446(7) . ? C38 C39 1.417(8) . ? C39 C62 1.410(7) . ? C39 C40 1.436(7) . ? C40 C41 1.381(7) . ? C41 C42 1.400(7) . ? C41 C64 1.442(6) . ? C42 C43 1.530(7) . ? C43 C44 1.526(7) . ? C43 C96 1.540(7) . ? C43 C65 1.549(7) . ? C44 C45 1.417(6) . ? C45 C46 1.385(7) . ? C45 C67 1.538(7) . ? C46 C47 1.516(5) . ? C47 C68 1.527(7) . ? C47 C97 1.534(7) . ? C47 C48 1.538(6) . ? C48 C49 1.419(7) . ? C49 C50 1.408(7) . ? C49 C70 1.519(7) . ? C50 C51 1.371(7) . ? C50 C73 1.502(7) . ? C51 C52 1.468(7) . ? C52 C53 1.466(7) . ? C53 C74 1.505(7) . ? C53 C54 1.514(7) . ? C53 C98 1.565(7) . ? C54 C55 1.525(8) . ? C55 C75 1.521(7) . ? C55 C56 1.524(7) . ? C55 C99 1.581(7) . ? C56 C57 1.405(8) . ? C57 C58 1.388(7) . ? C57 C77 1.534(7) . ? C58 C59 1.513(8) . ? C59 C78 1.546(7) . ? C59 C60 1.551(7) . ? C59 C100 1.554(9) . ? C60 C61 1.394(8) . ? C61 C62 1.426(7) . ? C61 C80 1.512(7) . ? C62 C63 1.461(8) . ? C63 C64 1.419(7) . ? C63 C82 1.430(6) . ? C64 C65 1.399(7) . ? C65 C66 1.394(6) . ? C66 C83 1.410(7) . ? C66 C67 1.517(7) . ? C67 C68 1.547(6) . ? C67 C101 1.573(7) . ? C68 C69 1.318(7) . ? C69 C84 1.521(7) . ? C69 C70 1.536(6) . ? C70 C71 1.526(7) . ? C70 C102 1.569(6) . ? C71 C85 1.331(7) . ? C71 C72 1.455(7) . ? C72 C88 1.411(7) . ? C72 C73 1.415(7) . ? C73 C74 1.403(7) . ? C74 C75 1.389(8) . ? C75 C76 1.389(7) . ? C76 C88 1.392(7) . ? C76 C77 1.527(7) . ? C77 C78 1.535(7) . ? C77 C103 1.578(7) . ? C78 C79 1.299(8) . ? C79 C87 1.528(7) . ? C79 C80 1.547(7) . ? C80 C81 1.481(8) . ? C80 C104 1.560(8) . ? C81 C86 1.356(6) . ? C81 C82 1.459(7) . ? C82 C83 1.399(7) . ? C83 C84 1.555(6) . ? C84 C85 1.509(7) . ? C84 C105 1.521(7) . ? C85 C86 1.405(7) . ? C86 C87 1.497(7) . ? C87 C88 1.542(7) . ? C87 C106 1.570(7) . ? C107 C113 1.38(3) . ? C107 C108 1.39(3) . ? C107 C114 1.76(4) . ? C107 C112 1.90(4) . ? C108 C109 1.60(3) . ? C109 C120 1.49(4) . ? C109 C116 1.63(3) . ? C109 C110 1.70(3) . ? C110 C111 1.39(4) . ? C110 C120 1.78(5) . ? C111 C112 1.08(4) . ? C112 C115 1.22(4) . ? C112 C114 2.01(5) . ? C113 C114 1.39(5) . ? C114 C115 1.58(5) . ? C116 C117 1.46(4) . ? C117 C121 1.40(3) . ? C117 C118 1.48(4) . ? C118 C119 1.39(4) . ? C118 C122 1.60(4) . ? C118 C127 1.61(4) . ? C118 C126 1.72(4) . ? C118 C125 1.98(3) . ? C119 C120 1.51(5) . ? C119 C126 1.82(4) . ? C122 C127 1.07(3) . ? C122 C123 1.49(4) . ? C122 C126 2.00(4) . ? C123 C124 1.43(4) . ? C124 C125 1.46(3) . ? C124 C128 1.70(6) . ? C125 C126 1.45(3) . ? C125 C129 1.52(4) . ? C126 C127 1.20(3) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag F40A F40 C102 59.4(8) . . ? F40A F40 F41A 110.3(13) . . ? C102 F40 F41A 57.1(9) . . ? F40 F40A F42 129.6(12) . . ? F40 F40A C102 68.8(11) . . ? F42 F40A C102 64.7(9) . . ? F41A F41 F42A 129.5(16) . . ? F41A F41 C102 67.3(11) . . ? F42A F41 C102 64.3(8) . . ? F41 F41A C102 66.4(11) . . ? F41 F41A F40 121.4(16) . . ? C102 F41A F40 60.0(9) . . ? F40A F42 F42A 117.2(13) . . ? F40A F42 C102 57.8(8) . . ? F42A F42 C102 62.9(8) . . ? F41 F42A F42 110.9(10) . . ? F41 F42A C102 58.8(8) . . ? F42 F42A C102 59.8(7) . . ? C6 C1 C2 118.4(4) . . ? C6 C1 C10 118.1(5) . . ? C2 C1 C10 120.7(4) . . ? C3 C2 C13 117.1(5) . . ? C3 C2 C1 120.9(4) . . ? C13 C2 C1 119.1(4) . . ? C16 C3 C2 121.2(4) . . ? C16 C3 C4 118.5(5) . . ? C2 C3 C4 117.3(5) . . ? C5 C4 C3 122.2(4) . . ? C5 C4 C19 108.6(4) . . ? C3 C4 C19 120.9(5) . . ? C4 C5 C6 120.6(5) . . ? C4 C5 C21 110.8(4) . . ? C6 C5 C21 124.1(4) . . ? C7 C6 C5 116.5(4) . . ? C7 C6 C1 119.1(4) . . ? C5 C6 C1 120.3(5) . . ? C8 C7 C6 121.2(5) . . ? C8 C7 C23 110.0(4) . . ? C6 C7 C23 118.7(4) . . ? C9 C8 C7 120.9(5) . . ? C9 C8 C25 125.1(4) . . ? C7 C8 C25 108.9(4) . . ? C8 C9 C10 120.4(4) . . ? C8 C9 C28 116.2(4) . . ? C10 C9 C28 120.9(4) . . ? C9 C10 C1 119.8(5) . . ? C9 C10 C11 120.3(4) . . ? C1 C10 C11 117.2(5) . . ? C12 C11 C10 120.9(5) . . ? C12 C11 C30 110.8(4) . . ? C10 C11 C30 124.8(5) . . ? C11 C12 C13 123.2(5) . . ? C11 C12 C32 112.8(4) . . ? C13 C12 C32 121.0(5) . . ? C14 C13 C12 118.6(5) . . ? C14 C13 C2 119.9(5) . . ? C12 C13 C2 118.3(5) . . ? C13 C14 C15 122.5(5) . . ? C13 C14 C34 119.6(4) . . ? C15 C14 C34 108.3(5) . . ? C16 C15 C14 119.8(5) . . ? C16 C15 C36 125.4(5) . . ? C14 C15 C36 109.3(4) . . ? C15 C16 C3 119.1(5) . . ? C15 C16 C17 116.3(5) . . ? C3 C16 C17 122.2(5) . . ? C18 C17 C16 113.1(5) . . ? C18 C17 C89 108.9(4) . . ? C16 C17 C89 112.0(4) . . ? C18 C17 C38 100.1(4) . . ? C16 C17 C38 106.6(4) . . ? C89 C17 C38 115.7(5) . . ? C19 C18 C40 118.1(5) . . ? C19 C18 C17 121.9(5) . . ? C40 C18 C17 111.4(5) . . ? C18 C19 C20 121.6(5) . . ? C18 C19 C4 119.5(5) . . ? C20 C19 C4 108.0(5) . . ? C42 C20 C19 119.0(5) . . ? C42 C20 C21 122.9(4) . . ? C19 C20 C21 109.7(4) . . ? C20 C21 C22 111.4(4) . . ? C20 C21 C5 100.6(4) . . ? C22 C21 C5 109.7(3) . . ? C20 C21 C90 114.5(4) . . ? C22 C21 C90 110.3(4) . . ? C5 C21 C90 109.9(4) . . ? C23 C22 C44 119.4(4) . . ? C23 C22 C21 115.6(4) . . ? C44 C22 C21 123.1(4) . . ? C22 C23 C24 121.1(4) . . ? C22 C23 C7 125.0(4) . . ? C24 C23 C7 107.5(4) . . ? C46 C24 C23 119.8(4) . . ? C46 C24 C25 124.1(4) . . ? C23 C24 C25 111.8(4) . . ? C24 C25 C26 108.3(4) . . ? C24 C25 C91 109.3(4) . . ? C26 C25 C91 116.4(4) . . ? C24 C25 C8 99.3(4) . . ? C26 C25 C8 107.4(4) . . ? C91 C25 C8 114.6(4) . . ? C27 C26 C48 119.3(4) . . ? C27 C26 C25 116.4(4) . . ? C48 C26 C25 122.2(4) . . ? C26 C27 C51 119.8(4) . . ? C26 C27 C28 125.7(4) . . ? C51 C27 C28 109.2(4) . . ? C29 C28 C9 112.3(4) . . ? C29 C28 C27 101.7(4) . . ? C9 C28 C27 107.9(4) . . ? C29 C28 C92 108.2(4) . . ? C9 C28 C92 111.5(4) . . ? C27 C28 C92 114.9(4) . . ? C52 C29 C30 121.3(5) . . ? C52 C29 C28 110.3(4) . . ? C30 C29 C28 124.8(4) . . ? C29 C30 C31 111.6(4) . . ? C29 C30 C11 105.8(4) . . ? C31 C30 C11 99.7(4) . . ? C29 C30 C93 112.6(5) . . ? C31 C30 C93 109.6(4) . . ? C11 C30 C93 116.9(4) . . ? C54 C31 C30 123.8(5) . . ? C54 C31 C32 122.2(5) . . ? C30 C31 C32 109.7(4) . . ? C33 C32 C31 111.3(4) . . ? C33 C32 C12 110.3(4) . . ? C31 C32 C12 98.7(4) . . ? C33 C32 C94 109.6(5) . . ? C31 C32 C94 115.1(4) . . ? C12 C32 C94 111.5(4) . . ? C34 C33 C56 117.5(5) . . ? C34 C33 C32 116.2(4) . . ? C56 C33 C32 124.6(5) . . ? C35 C34 C33 122.0(5) . . ? C35 C34 C14 109.0(4) . . ? C33 C34 C14 121.7(5) . . ? C58 C35 C34 120.4(5) . . ? C58 C35 C36 122.8(5) . . ? C34 C35 C36 111.6(5) . . ? C37 C36 C35 109.7(4) . . ? C37 C36 C95 114.2(5) . . ? C35 C36 C95 109.9(4) . . ? C37 C36 C15 107.5(4) . . ? C35 C36 C15 99.9(4) . . ? C95 C36 C15 114.7(4) . . ? C38 C37 C60 118.7(5) . . ? C38 C37 C36 117.1(5) . . ? C60 C37 C36 122.3(4) . . ? C37 C38 C39 121.0(5) . . ? C37 C38 C17 125.4(5) . . ? C39 C38 C17 109.1(4) . . ? C62 C39 C38 121.0(5) . . ? C62 C39 C40 122.5(5) . . ? C38 C39 C40 109.4(4) . . ? C41 C40 C18 120.0(5) . . ? C41 C40 C39 120.1(4) . . ? C18 C40 C39 108.8(5) . . ? C40 C41 C42 121.3(4) . . ? C40 C41 C64 119.1(4) . . ? C42 C41 C64 109.1(4) . . ? C20 C42 C41 119.0(4) . . ? C20 C42 C43 123.8(5) . . ? C41 C42 C43 109.6(4) . . ? C44 C43 C42 111.1(4) . . ? C44 C43 C96 113.8(4) . . ? C42 C43 C96 109.7(3) . . ? C44 C43 C65 107.6(3) . . ? C42 C43 C65 100.5(4) . . ? C96 C43 C65 113.3(4) . . ? C22 C44 C45 118.7(4) . . ? C22 C44 C43 121.9(4) . . ? C45 C44 C43 117.4(4) . . ? C46 C45 C44 120.4(4) . . ? C46 C45 C67 111.0(4) . . ? C44 C45 C67 124.8(4) . . ? C24 C46 C45 120.3(4) . . ? C24 C46 C47 121.7(4) . . ? C45 C46 C47 113.9(4) . . ? C46 C47 C68 99.2(3) . . ? C46 C47 C97 113.0(4) . . ? C68 C47 C97 112.0(4) . . ? C46 C47 C48 108.7(4) . . ? C68 C47 C48 112.0(4) . . ? C97 C47 C48 111.3(4) . . ? C26 C48 C49 119.9(4) . . ? C26 C48 C47 120.0(4) . . ? C49 C48 C47 119.3(4) . . ? C50 C49 C48 119.8(4) . . ? C50 C49 C70 118.3(4) . . ? C48 C49 C70 121.2(4) . . ? C51 C50 C49 118.0(4) . . ? C51 C50 C73 115.4(4) . . ? C49 C50 C73 122.2(4) . . ? C50 C51 C27 122.6(4) . . ? C50 C51 C52 124.0(5) . . ? C27 C51 C52 107.4(4) . . ? C29 C52 C53 125.3(5) . . ? C29 C52 C51 110.7(4) . . ? C53 C52 C51 121.6(4) . . ? C52 C53 C74 109.2(4) . . ? C52 C53 C54 111.4(4) . . ? C74 C53 C54 101.9(4) . . ? C52 C53 C98 107.1(4) . . ? C74 C53 C98 112.7(4) . . ? C54 C53 C98 114.5(4) . . ? C31 C54 C53 121.7(5) . . ? C31 C54 C55 125.3(5) . . ? C53 C54 C55 108.8(4) . . ? C75 C55 C56 106.1(4) . . ? C75 C55 C54 100.5(4) . . ? C56 C55 C54 111.1(4) . . ? C75 C55 C99 116.1(4) . . ? C56 C55 C99 110.6(4) . . ? C54 C55 C99 111.9(4) . . ? C57 C56 C33 119.3(4) . . ? C57 C56 C55 118.6(4) . . ? C33 C56 C55 120.3(5) . . ? C58 C57 C56 121.6(5) . . ? C58 C57 C77 111.1(5) . . ? C56 C57 C77 123.9(4) . . ? C35 C58 C57 118.8(5) . . ? C35 C58 C59 122.7(4) . . ? C57 C58 C59 114.1(4) . . ? C58 C59 C78 98.6(4) . . ? C58 C59 C60 108.1(4) . . ? C78 C59 C60 110.3(4) . . ? C58 C59 C100 112.1(5) . . ? C78 C59 C100 113.1(4) . . ? C60 C59 C100 113.7(4) . . ? C61 C60 C37 119.6(5) . . ? C61 C60 C59 120.6(4) . . ? C37 C60 C59 119.0(5) . . ? C60 C61 C62 121.6(4) . . ? C60 C61 C80 121.0(4) . . ? C62 C61 C80 116.8(5) . . ? C39 C62 C61 117.0(5) . . ? C39 C62 C63 117.5(5) . . ? C61 C62 C63 121.8(4) . . ? C64 C63 C82 115.7(5) . . ? C64 C63 C62 119.2(4) . . ? C82 C63 C62 120.2(4) . . ? C65 C64 C63 122.8(4) . . ? C65 C64 C41 109.3(4) . . ? C63 C64 C41 121.6(5) . . ? C66 C65 C64 120.7(4) . . ? C66 C65 C43 124.8(5) . . ? C64 C65 C43 109.5(4) . . ? C65 C66 C83 117.6(5) . . ? C65 C66 C67 118.4(4) . . ? C83 C66 C67 122.3(4) . . ? C66 C67 C45 107.9(4) . . ? C66 C67 C68 111.0(4) . . ? C45 C67 C68 99.2(4) . . ? C66 C67 C101 113.1(4) . . ? C45 C67 C101 114.4(4) . . ? C68 C67 C101 110.4(4) . . ? C69 C68 C47 123.1(4) . . ? C69 C68 C67 122.0(4) . . ? C47 C68 C67 112.2(4) . . ? C68 C69 C84 122.7(4) . . ? C68 C69 C70 121.6(4) . . ? C84 C69 C70 111.7(4) . . ? C49 C70 C71 109.6(4) . . ? C49 C70 C69 112.2(4) . . ? C71 C70 C69 99.4(4) . . ? C49 C70 C102 110.2(4) . . ? C71 C70 C102 109.7(4) . . ? C69 C70 C102 115.1(4) . . ? C85 C71 C72 121.7(5) . . ? C85 C71 C70 111.6(4) . . ? C72 C71 C70 123.7(4) . . ? C88 C72 C73 119.9(4) . . ? C88 C72 C71 119.4(4) . . ? C73 C72 C71 118.0(5) . . ? C74 C73 C72 117.3(5) . . ? C74 C73 C50 120.1(4) . . ? C72 C73 C50 118.4(4) . . ? C75 C74 C73 122.2(4) . . ? C75 C74 C53 109.9(4) . . ? C73 C74 C53 124.7(5) . . ? C76 C75 C74 119.6(5) . . ? C76 C75 C55 125.2(5) . . ? C74 C75 C55 111.9(4) . . ? C75 C76 C88 119.6(5) . . ? C75 C76 C77 118.5(5) . . ? C88 C76 C77 120.6(5) . . ? C76 C77 C57 106.8(4) . . ? C76 C77 C78 111.5(4) . . ? C57 C77 C78 99.4(4) . . ? C76 C77 C103 113.9(4) . . ? C57 C77 C103 114.1(4) . . ? C78 C77 C103 110.2(4) . . ? C79 C78 C77 122.5(5) . . ? C79 C78 C59 122.8(5) . . ? C77 C78 C59 112.3(5) . . ? C78 C79 C87 121.6(5) . . ? C78 C79 C80 122.2(5) . . ? C87 C79 C80 110.8(4) . . ? C81 C80 C61 111.2(4) . . ? C81 C80 C79 100.8(4) . . ? C61 C80 C79 112.4(4) . . ? C81 C80 C104 109.4(4) . . ? C61 C80 C104 108.6(4) . . ? C79 C80 C104 114.3(4) . . ? C86 C81 C82 120.1(5) . . ? C86 C81 C80 112.2(4) . . ? C82 C81 C80 124.5(4) . . ? C83 C82 C63 120.7(4) . . ? C83 C82 C81 121.1(4) . . ? C63 C82 C81 115.6(5) . . ? C82 C83 C66 122.1(4) . . ? C82 C83 C84 119.1(4) . . ? C66 C83 C84 118.0(4) . . ? C85 C84 C105 111.0(4) . . ? C85 C84 C69 99.3(4) . . ? C105 C84 C69 117.3(4) . . ? C85 C84 C83 108.6(4) . . ? C105 C84 C83 109.4(4) . . ? C69 C84 C83 110.7(4) . . ? C71 C85 C86 120.1(5) . . ? C71 C85 C84 114.8(5) . . ? C86 C85 C84 121.1(4) . . ? C81 C86 C85 120.3(5) . . ? C81 C86 C87 114.3(5) . . ? C85 C86 C87 121.1(4) . . ? C86 C87 C79 99.9(4) . . ? C86 C87 C88 109.0(4) . . ? C79 C87 C88 111.5(4) . . ? C86 C87 C106 112.3(4) . . ? C79 C87 C106 116.2(4) . . ? C88 C87 C106 107.7(4) . . ? C76 C88 C72 120.7(5) . . ? C76 C88 C87 119.1(5) . . ? C72 C88 C87 119.3(4) . . ? F1 C89 F3 109.8(6) . . ? F1 C89 F2 107.7(5) . . ? F3 C89 F2 105.9(5) . . ? F1 C89 C17 111.5(5) . . ? F3 C89 C17 113.1(4) . . ? F2 C89 C17 108.4(5) . . ? F6 C90 F5 109.2(4) . . ? F6 C90 F4 109.0(4) . . ? F5 C90 F4 106.6(4) . . ? F6 C90 C21 112.6(4) . . ? F5 C90 C21 110.2(4) . . ? F4 C90 C21 109.0(4) . . ? F7 C91 F8 106.7(4) . . ? F7 C91 F9 108.6(4) . . ? F8 C91 F9 105.7(4) . . ? F7 C91 C25 113.7(4) . . ? F8 C91 C25 111.1(4) . . ? F9 C91 C25 110.7(4) . . ? F11 C92 F12 105.9(4) . . ? F11 C92 F10 109.6(4) . . ? F12 C92 F10 106.8(5) . . ? F11 C92 C28 110.6(4) . . ? F12 C92 C28 112.3(4) . . ? F10 C92 C28 111.4(4) . . ? F14 C93 F15 108.3(5) . . ? F14 C93 F13 105.0(5) . . ? F15 C93 F13 107.0(5) . . ? F14 C93 C30 112.7(5) . . ? F15 C93 C30 112.6(5) . . ? F13 C93 C30 110.8(5) . . ? F17 C94 F18 108.0(5) . . ? F17 C94 F16 106.1(5) . . ? F18 C94 F16 107.7(5) . . ? F17 C94 C32 113.4(5) . . ? F18 C94 C32 111.4(4) . . ? F16 C94 C32 110.0(5) . . ? F19 C95 F20 107.0(6) . . ? F19 C95 F21 106.5(5) . . ? F20 C95 F21 108.0(4) . . ? F19 C95 C36 110.9(4) . . ? F20 C95 C36 113.3(5) . . ? F21 C95 C36 110.8(5) . . ? F24 C96 F23 107.8(4) . . ? F24 C96 F22 107.4(4) . . ? F23 C96 F22 106.6(4) . . ? F24 C96 C43 110.8(4) . . ? F23 C96 C43 113.1(4) . . ? F22 C96 C43 110.8(4) . . ? F26 C97 F25 108.6(5) . . ? F26 C97 F27 108.5(4) . . ? F25 C97 F27 104.6(4) . . ? F26 C97 C47 112.6(4) . . ? F25 C97 C47 111.2(4) . . ? F27 C97 C47 110.9(4) . . ? F29 C98 F28 109.5(5) . . ? F29 C98 F30 106.1(4) . . ? F28 C98 F30 107.7(4) . . ? F29 C98 C53 111.3(4) . . ? F28 C98 C53 110.3(4) . . ? F30 C98 C53 111.8(5) . . ? F32 C99 F31 108.1(4) . . ? F32 C99 F33 106.7(5) . . ? F31 C99 F33 107.3(5) . . ? F32 C99 C55 112.5(4) . . ? F31 C99 C55 110.6(5) . . ? F33 C99 C55 111.4(4) . . ? F36 C100 F34 105.9(5) . . ? F36 C100 F35 108.1(6) . . ? F34 C100 F35 107.7(5) . . ? F36 C100 C59 112.5(5) . . ? F34 C100 C59 111.9(5) . . ? F35 C100 C59 110.5(5) . . ? F37 C101 F38 107.2(4) . . ? F37 C101 F39 107.4(4) . . ? F38 C101 F39 106.9(4) . . ? F37 C101 C67 112.0(4) . . ? F38 C101 C67 111.5(3) . . ? F39 C101 C67 111.6(4) . . ? F40A C102 F41 132.0(7) . . ? F40A C102 F41A 108.8(15) . . ? F41 C102 F41A 46.4(12) . . ? F40A C102 F42 57.5(13) . . ? F41 C102 F42 107.1(6) . . ? F41A C102 F42 134.8(7) . . ? F40A C102 F40 51.8(12) . . ? F41 C102 F40 105.8(7) . . ? F41A C102 F40 62.9(13) . . ? F42 C102 F40 106.9(7) . . ? F40A C102 F42A 111.6(15) . . ? F41 C102 F42A 57.0(10) . . ? F41A C102 F42A 102.2(16) . . ? F42 C102 F42A 57.3(11) . . ? F40 C102 F42A 142.3(7) . . ? F40A C102 C70 114.1(6) . . ? F41 C102 C70 113.8(5) . . ? F41A C102 C70 113.3(6) . . ? F42 C102 C70 111.3(5) . . ? F40 C102 C70 111.5(4) . . ? F42A C102 C70 106.2(6) . . ? F44 C103 F45 108.2(6) . . ? F44 C103 F43 107.7(5) . . ? F45 C103 F43 106.0(5) . . ? F44 C103 C77 111.9(4) . . ? F45 C103 C77 112.3(5) . . ? F43 C103 C77 110.5(5) . . ? F47 C104 F48 108.0(5) . . ? F47 C104 F46 106.9(5) . . ? F48 C104 F46 105.9(4) . . ? F47 C104 C80 113.7(4) . . ? F48 C104 C80 112.3(5) . . ? F46 C104 C80 109.6(4) . . ? F49 C105 F50 107.3(4) . . ? F49 C105 F51 107.3(4) . . ? F50 C105 F51 107.4(5) . . ? F49 C105 C84 111.3(5) . . ? F50 C105 C84 112.0(4) . . ? F51 C105 C84 111.2(4) . . ? F52 C106 F54 108.8(5) . . ? F52 C106 F53 107.7(5) . . ? F54 C106 F53 105.4(5) . . ? F52 C106 C87 113.1(4) . . ? F54 C106 C87 109.9(5) . . ? F53 C106 C87 111.5(4) . . ? C113 C107 C108 128.1(18) . . ? C113 C107 C114 50.9(19) . . ? C108 C107 C114 173.0(16) . . ? C113 C107 C112 113(2) . . ? C108 C107 C112 117(2) . . ? C114 C107 C112 67(2) . . ? C107 C108 C109 136(2) . . ? C120 C109 C108 161(2) . . ? C120 C109 C116 98(2) . . ? C108 C109 C116 101.1(16) . . ? C120 C109 C110 67.4(16) . . ? C108 C109 C110 93.5(19) . . ? C116 C109 C110 163.3(17) . . ? C111 C110 C109 125(2) . . ? C111 C110 C120 175(2) . . ? C109 C110 C120 50.5(15) . . ? C112 C111 C110 153(4) . . ? C111 C112 C115 154(4) . . ? C111 C112 C107 95(3) . . ? C115 C112 C107 105(3) . . ? C111 C112 C114 145(4) . . ? C115 C112 C114 51(2) . . ? C107 C112 C114 53.4(19) . . ? C107 C113 C114 79.1(18) . . ? C113 C114 C115 141(2) . . ? C113 C114 C107 50.1(16) . . ? C115 C114 C107 97.3(18) . . ? C113 C114 C112 106(2) . . ? C115 C114 C112 37.2(15) . . ? C107 C114 C112 60.1(15) . . ? C112 C115 C114 91(2) . . ? C117 C116 C109 133(2) . . ? C121 C117 C116 122(2) . . ? C121 C117 C118 119(3) . . ? C116 C117 C118 120(2) . . ? C119 C118 C117 113(3) . . ? C119 C118 C122 136(2) . . ? C117 C118 C122 111(2) . . ? C119 C118 C127 97(2) . . ? C117 C118 C127 150(3) . . ? C122 C118 C127 38.9(15) . . ? C119 C118 C126 70.5(19) . . ? C117 C118 C126 150.8(19) . . ? C122 C118 C126 74(2) . . ? C127 C118 C126 42.2(14) . . ? C119 C118 C125 78(2) . . ? C117 C118 C125 105.5(16) . . ? C122 C118 C125 94(2) . . ? C127 C118 C125 81.5(17) . . ? C126 C118 C125 45.6(12) . . ? C118 C119 C120 126(3) . . ? C118 C119 C126 63(2) . . ? C120 C119 C126 151(2) . . ? C109 C120 C119 131(2) . . ? C109 C120 C110 62.0(18) . . ? C119 C120 C110 167(2) . . ? C127 C122 C123 128(3) . . ? C127 C122 C118 71(3) . . ? C123 C122 C118 88.2(18) . . ? C127 C122 C126 30.3(19) . . ? C123 C122 C126 98.5(16) . . ? C118 C122 C126 55.9(15) . . ? C124 C123 C122 111(2) . . ? C123 C124 C125 117.2(19) . . ? C123 C124 C128 140(3) . . ? C125 C124 C128 103(4) . . ? C126 C125 C124 112(2) . . ? C126 C125 C129 127(2) . . ? C124 C125 C129 120(2) . . ? C126 C125 C118 57.7(14) . . ? C124 C125 C118 78.8(15) . . ? C129 C125 C118 142(2) . . ? C127 C126 C125 125(3) . . ? C127 C126 C118 63.8(19) . . ? C125 C126 C118 76.7(15) . . ? C127 C126 C119 94.6(19) . . ? C125 C126 C119 82.9(17) . . ? C118 C126 C119 46.2(15) . . ? C127 C126 C122 26.5(18) . . ? C125 C126 C122 98.4(16) . . ? C118 C126 C122 50.2(15) . . ? C119 C126 C122 93.1(16) . . ? C122 C127 C126 123(3) . . ? C122 C127 C118 70(2) . . ? C126 C127 C118 74(2) . . ? _diffrn_measured_fraction_theta_max 0.764 _diffrn_reflns_theta_full 32.60 _diffrn_measured_fraction_theta_full 0.881 _refine_diff_density_max 0.702 _refine_diff_density_min -0.432 _refine_diff_density_rms 0.098 # Attachment 'xmep15re.CIF' data_xmep15ye _database_code_depnum_ccdc_archive 'CCDC 738711' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C108 F48' _chemical_formula_weight 2209.08 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 Tetragonal _symmetry_space_group_name_H-M P4/nnc loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z' '-y+1/2, x, z' 'y, -x+1/2, z' '-x+1/2, y, -z+1/2' 'x, -y+1/2, -z+1/2' 'y, x, -z+1/2' '-y+1/2, -x+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y-1/2, -z' 'y-1/2, -x, -z' '-y, x-1/2, -z' 'x-1/2, -y, z-1/2' '-x, y-1/2, z-1/2' '-y, -x, z-1/2' 'y-1/2, x-1/2, z-1/2' _cell_length_a 15.1830(2) _cell_length_b 15.1830(2) _cell_length_c 15.9887(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3685.77(10) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 40000 _cell_measurement_theta_min 5 _cell_measurement_theta_max 34 _exptl_crystal_description block _exptl_crystal_colour red _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 1.991 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2160 _exptl_absorpt_coefficient_mu 0.202 _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 69865 _diffrn_reflns_av_R_equivalents 0.0463 _diffrn_reflns_av_sigmaI/netI 0.0147 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 5.16 _diffrn_reflns_theta_max 36.69 _reflns_number_total 2135 _reflns_number_gt 1847 _reflns_threshold_expression >2sigma(I) _computing_data_collection XDS _computing_cell_refinement XDS _computing_data_reduction XDS _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 carbon atom has a half occupancy due to overlap of two molecules with different orientations. ; _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^+2.7000P] 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 2135 _refine_ls_number_parameters 181 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0617 _refine_ls_R_factor_gt 0.0519 _refine_ls_wR_factor_ref 0.1498 _refine_ls_wR_factor_gt 0.1429 _refine_ls_goodness_of_fit_ref 1.275 _refine_ls_restrained_S_all 1.275 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group F1 F -0.09610(9) 0.17936(10) 0.48494(9) 0.0389(4) Uani 1 1 d . . . F2 F -0.10957(10) 0.06381(9) 0.55961(11) 0.0480(4) Uani 1 1 d . . . F3 F -0.15582(9) 0.18833(13) 0.60519(10) 0.0516(5) Uani 1 1 d . . . F4 F 0.02937(10) 0.12279(10) 0.38738(9) 0.0403(4) Uani 1 1 d . . . F5 F 0.03055(10) 0.26194(10) 0.36431(8) 0.0407(4) Uani 1 1 d . . . F6 F 0.13800(10) 0.18179(11) 0.32450(8) 0.0405(4) Uani 1 1 d . . . C1 C -0.00221(12) 0.16557(12) 0.60433(12) 0.0207(4) Uani 1 1 d . . . C2 C 0.02692(13) 0.25978(13) 0.59077(12) 0.0251(4) Uani 1 1 d . . . C3 C 0.08483(16) 0.27942(14) 0.52585(12) 0.0307(5) Uani 1 1 d . . . C4 C 0.12819(14) 0.20952(16) 0.47070(12) 0.0300(5) Uani 1 1 d . . . C5 C 0.13616(14) 0.12523(16) 0.52077(12) 0.0312(5) Uani 1 1 d . . . C6 C 0.07286(13) 0.10350(14) 0.57727(12) 0.0252(4) Uani 1 1 d . . . C7 C 0.09225(13) 0.04351(13) 0.64193(12) 0.0230(4) Uani 1 1 d . . . C8 C 0.03617(12) 0.06151(12) 0.71109(12) 0.0211(4) Uani 1 1 d . . . C9 C -0.00899(11) 0.14273(12) 0.69759(12) 0.0201(4) Uani 1 1 d . . . C10 C -0.01946(11) 0.20283(12) 0.76094(11) 0.0208(4) Uani 1 1 d . . . C11 C 0.00763(13) 0.17711(13) 0.84606(12) 0.0227(4) Uani 1 1 d . . . C12 C 0.2304(3) 0.2116(3) 0.4578(2) 0.0205(7) Uani 0.50 1 d P . . C13 C -0.09198(13) 0.14900(14) 0.56247(13) 0.0262(4) Uani 1 1 d . . . C14 C 0.08066(14) 0.19402(15) 0.38548(12) 0.0278(4) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 F1 0.0348(7) 0.0501(8) 0.0318(7) 0.0053(6) -0.0139(5) -0.0093(6) F2 0.0448(8) 0.0343(7) 0.0649(10) 0.0045(7) -0.0274(8) -0.0183(6) F3 0.0216(6) 0.0881(13) 0.0450(9) -0.0189(8) -0.0049(6) 0.0142(7) F4 0.0446(8) 0.0417(8) 0.0345(7) -0.0004(6) -0.0146(6) -0.0125(6) F5 0.0464(8) 0.0388(8) 0.0368(7) -0.0068(6) -0.0175(6) 0.0093(6) F6 0.0413(8) 0.0580(9) 0.0222(6) -0.0111(6) -0.0009(5) 0.0024(6) C1 0.0185(8) 0.0228(9) 0.0209(9) -0.0052(7) -0.0012(7) -0.0014(7) C2 0.0302(9) 0.0251(9) 0.0200(8) -0.0012(7) -0.0055(7) -0.0072(7) C3 0.0456(12) 0.0285(10) 0.0181(8) -0.0015(7) -0.0041(8) -0.0138(9) C4 0.0232(9) 0.0489(13) 0.0178(9) -0.0008(8) -0.0019(7) -0.0085(9) C5 0.0289(10) 0.0462(12) 0.0185(8) -0.0032(8) -0.0022(7) 0.0137(9) C6 0.0228(9) 0.0328(10) 0.0201(9) -0.0070(8) -0.0051(7) 0.0058(7) C7 0.0221(9) 0.0248(9) 0.0221(9) -0.0075(7) -0.0010(7) -0.0003(7) C8 0.0171(8) 0.0192(8) 0.0270(9) -0.0046(7) 0.0015(7) -0.0037(6) C9 0.0156(8) 0.0221(8) 0.0227(9) -0.0020(7) 0.0008(6) -0.0030(6) C10 0.0181(8) 0.0210(9) 0.0233(9) -0.0022(7) 0.0023(7) -0.0004(6) C11 0.0239(9) 0.0228(9) 0.0215(9) -0.0006(7) 0.0056(7) 0.0016(7) C12 0.022(3) 0.025(3) 0.0143(14) -0.0006(13) 0.0009(14) 0.001(2) C13 0.0217(9) 0.0280(10) 0.0288(10) -0.0031(8) -0.0043(7) -0.0026(7) C14 0.0288(10) 0.0338(11) 0.0208(9) -0.0039(8) -0.0049(7) 0.0009(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag F1 C13 1.324(3) . ? F2 C13 1.322(2) . ? F3 C13 1.328(3) . ? F4 C14 1.333(3) . ? F5 C14 1.325(3) . ? F6 C14 1.320(3) . ? C1 C2 1.513(3) . ? C1 C9 1.534(3) . ? C1 C13 1.539(3) . ? C1 C6 1.541(3) . ? C2 C3 1.393(3) . ? C2 C11 1.423(3) 6_556 ? C3 C5 1.423(3) 4 ? C3 C4 1.529(3) . ? C4 C5 1.514(3) . ? C4 C14 1.560(3) . ? C4 C12 1.566(5) . ? C4 C12 1.573(5) 4 ? C5 C6 1.360(3) . ? C5 C3 1.423(3) 3 ? C6 C7 1.409(3) . ? C7 C11 1.412(3) 7_556 ? C7 C8 1.422(3) . ? C8 C8 1.358(4) 7_556 ? C8 C9 1.428(3) . ? C9 C10 1.373(3) . ? C10 C10 1.474(4) 6_556 ? C10 C11 1.474(3) . ? C11 C7 1.412(3) 7_556 ? C11 C2 1.423(3) 6_556 ? C12 C12 0.926(5) 3 ? C12 C12 0.926(5) 4 ? C12 C12 1.309(7) 2 ? C12 C4 1.573(5) 3 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 C9 111.87(15) . . ? C2 C1 C13 110.56(16) . . ? C9 C1 C13 109.03(15) . . ? C2 C1 C6 108.78(16) . . ? C9 C1 C6 100.62(15) . . ? C13 C1 C6 115.66(15) . . ? C3 C2 C11 120.99(18) . 6_556 ? C3 C2 C1 119.59(18) . . ? C11 C2 C1 118.36(17) 6_556 . ? C2 C3 C5 120.5(2) . 4 ? C2 C3 C4 123.58(19) . . ? C5 C3 C4 114.0(2) 4 . ? C5 C4 C3 108.43(16) . . ? C5 C4 C14 111.79(18) . . ? C3 C4 C14 114.16(18) . . ? C5 C4 C12 90.4(2) . . ? C3 C4 C12 119.3(2) . . ? C14 C4 C12 110.29(19) . . ? C5 C4 C12 119.6(2) . 4 ? C3 C4 C12 91.1(2) . 4 ? C14 C4 C12 110.20(19) . 4 ? C12 C4 C12 34.3(2) . 4 ? C6 C5 C3 119.6(2) . 3 ? C6 C5 C4 119.99(19) . . ? C3 C5 C4 117.8(2) 3 . ? C5 C6 C7 119.79(18) . . ? C5 C6 C1 124.12(19) . . ? C7 C6 C1 110.12(16) . . ? C6 C7 C11 122.67(18) . 7_556 ? C6 C7 C8 108.74(17) . . ? C11 C7 C8 120.98(17) 7_556 . ? C8 C8 C7 119.2(2) 7_556 . ? C8 C8 C9 121.3(2) 7_556 . ? C7 C8 C9 109.64(17) . . ? C10 C9 C8 121.23(18) . . ? C10 C9 C1 125.08(17) . . ? C8 C9 C1 108.05(15) . . ? C9 C10 C10 118.1(2) . 6_556 ? C9 C10 C11 118.21(17) . . ? C10 C10 C11 118.45(19) 6_556 . ? C7 C11 C2 116.02(18) 7_556 6_556 ? C7 C11 C10 118.35(17) 7_556 . ? C2 C11 C10 122.29(17) 6_556 . ? C12 C12 C12 90.000(3) 3 4 ? C12 C12 C12 45.000(1) 3 2 ? C12 C12 C12 45.000(1) 4 2 ? C12 C12 C4 161.5(5) 3 . ? C12 C12 C4 73.3(6) 4 . ? C12 C12 C4 117.9(6) 2 . ? C12 C12 C4 72.4(6) 3 3 ? C12 C12 C4 160.8(5) 4 3 ? C12 C12 C4 117.0(6) 2 3 ? C4 C12 C4 122.8(2) . 3 ? F2 C13 F1 107.38(18) . . ? F2 C13 F3 108.10(19) . . ? F1 C13 F3 106.89(17) . . ? F2 C13 C1 110.73(17) . . ? F1 C13 C1 113.07(16) . . ? F3 C13 C1 110.45(16) . . ? F6 C14 F5 107.42(18) . . ? F6 C14 F4 106.73(18) . . ? F5 C14 F4 107.56(18) . . ? F6 C14 C4 111.18(17) . . ? F5 C14 C4 111.80(17) . . ? F4 C14 C4 111.89(17) . . ? _diffrn_measured_fraction_theta_max 0.954 _diffrn_reflns_theta_full 36.69 _diffrn_measured_fraction_theta_full 0.954 _refine_diff_density_max 0.480 _refine_diff_density_min -0.301 _refine_diff_density_rms 0.076