data_bertozzi02 _audit_creation_method SHELXL-97 _chemical_name_systematic ; bertozzi02 ; _chemical_name_common EMS-VIII-007E _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H30 F6' _chemical_formula_weight 576.60 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0727 0.0534 '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 10.9610(4) _cell_length_b 11.2443(4) _cell_length_c 24.9515(9) _cell_angle_alpha 90.207(2) _cell_angle_beta 100.731(2) _cell_angle_gamma 115.162(2) _cell_volume 2722.88(17) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9772 _cell_measurement_theta_min 3.62 _cell_measurement_theta_max 67.79 _exptl_crystal_description rod _exptl_crystal_colour colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.407 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1200 _exptl_absorpt_coefficient_mu 0.917 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8378 _exptl_absorpt_correction_T_max 0.8378 _exptl_absorpt_process_details SADABS _diffrn_refln_scan_width 1.0 _diffrn_refln_scan_rate 5 _space_group.centring_type primitive _space_group.IT_number 2 _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'microfocus rotating anode' _diffrn_radiation_monochromator 'HELIOS multilayer mirrors' _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean 8.366 _diffrn_reflns_number 46641 _diffrn_reflns_av_R_equivalents 0.0356 _diffrn_reflns_av_sigmaI/netI 0.0241 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 3.62 _diffrn_reflns_theta_max 68.10 _reflns_number_total 9620 _reflns_number_gt 8774 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SIR-2008' _computing_structure_refinement 'SHELXL-97' _computing_molecular_graphics 'ORTEP-32' _computing_publication_material 'WinGX' _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^)+(0.0480P)^2^+2.1880P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9620 _refine_ls_number_parameters 803 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0464 _refine_ls_R_factor_gt 0.0428 _refine_ls_wR_factor_ref 0.1100 _refine_ls_wR_factor_gt 0.1070 _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_restrained_S_all 1.028 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.82842(16) 0.84726(15) 0.58942(7) 0.0179(3) Uani 1 1 d . . . C2 C 0.78334(16) 0.93494(16) 0.61007(7) 0.0190(3) Uani 1 1 d . . . C3 C 0.82170(16) 0.97531(15) 0.66677(7) 0.0185(3) Uani 1 1 d . . . C4 C 0.91884(16) 0.94293(15) 0.70125(7) 0.0180(3) Uani 1 1 d . . . C5 C 0.96184(16) 0.85366(15) 0.68030(7) 0.0177(3) Uani 1 1 d . . . C6 C 0.91314(16) 0.80332(15) 0.62495(7) 0.0173(3) Uani 1 1 d . . . C7 C 0.79321(17) 0.79810(15) 0.52993(7) 0.0195(3) Uani 1 1 d . . . C8 C 0.90018(18) 0.83213(16) 0.50163(7) 0.0219(3) Uani 1 1 d . . . H8 H 0.9919 0.8867 0.5202 0.026 Uiso 1 1 calc R . . C9 C 0.8753(2) 0.78805(18) 0.44709(7) 0.0267(4) Uani 1 1 d . . . H9 H 0.9491 0.8132 0.4282 0.032 Uiso 1 1 calc R . . C10 C 0.7413(2) 0.70651(19) 0.42013(7) 0.0309(4) Uani 1 1 d . . . H10 H 0.7229 0.6745 0.3828 0.037 Uiso 1 1 calc R . . C11 C 0.6351(2) 0.67237(18) 0.44782(7) 0.0275(4) Uani 1 1 d . . . H11 H 0.5439 0.6165 0.4291 0.033 Uiso 1 1 calc R . . C12 C 0.65798(18) 0.71759(16) 0.50264(7) 0.0213(3) Uani 1 1 d . . . C13 C 0.53489(18) 0.68605(17) 0.52848(7) 0.0241(4) Uani 1 1 d . . . H13A H 0.5622 0.6837 0.5684 0.029 Uiso 1 1 calc R . . H13B H 0.4621 0.5976 0.5132 0.029 Uiso 1 1 calc R . . C14 C 0.47703(18) 0.78913(18) 0.51811(7) 0.0256(4) Uani 1 1 d . . . H14A H 0.4897 0.8201 0.4816 0.031 Uiso 1 1 calc R . . H14B H 0.3767 0.7450 0.5169 0.031 Uiso 1 1 calc R . . C15 C 0.54162(18) 0.90954(18) 0.56027(7) 0.0242(4) Uani 1 1 d . . . H15A H 0.4994 0.9700 0.5485 0.029 Uiso 1 1 calc R . . H15B H 0.5171 0.8797 0.5957 0.029 Uiso 1 1 calc R . . C16 C 0.69767(18) 0.98750(16) 0.56974(7) 0.0213(3) Uani 1 1 d . . . C17 C 0.76614(17) 1.05758(17) 0.69541(7) 0.0228(4) Uani 1 1 d . . . C18 C 0.85653(19) 1.20641(18) 0.70829(8) 0.0276(4) Uani 1 1 d . . . H18A H 0.8821 1.2252 0.7486 0.033 Uiso 1 1 calc R . . H18B H 0.7987 1.2520 0.6944 0.033 Uiso 1 1 calc R . . C19 C 0.98970(19) 1.27048(17) 0.68618(8) 0.0289(4) Uani 1 1 d . . . H19A H 1.0338 1.3662 0.6979 0.035 Uiso 1 1 calc R . . H19B H 0.9644 1.2603 0.6457 0.035 Uiso 1 1 calc R . . C20 C 1.09829(18) 1.21572(17) 0.70411(7) 0.0241(4) Uani 1 1 d . . . H20A H 1.0878 1.1499 0.6751 0.029 Uiso 1 1 calc R . . H20B H 1.1920 1.2887 0.7087 0.029 Uiso 1 1 calc R . . C21 C 1.08228(17) 1.15251(17) 0.75687(7) 0.0220(3) Uani 1 1 d . . . C22 C 1.15222(18) 1.22838(18) 0.80691(8) 0.0272(4) Uani 1 1 d . . . H22 H 1.2180 1.3172 0.8072 0.033 Uiso 1 1 calc R . . C23 C 1.1273(2) 1.1764(2) 0.85577(8) 0.0309(4) Uani 1 1 d . . . H23 H 1.1766 1.2286 0.8895 0.037 Uiso 1 1 calc R . . C24 C 1.0296(2) 1.0473(2) 0.85546(7) 0.0300(4) Uani 1 1 d . . . H24 H 1.0101 1.0118 0.8890 0.036 Uiso 1 1 calc R . . C25 C 0.96077(18) 0.97042(18) 0.80647(7) 0.0247(4) Uani 1 1 d . . . H25 H 0.8940 0.8822 0.8066 0.030 Uiso 1 1 calc R . . C26 C 0.98822(16) 1.02091(16) 0.75678(7) 0.0198(3) Uani 1 1 d . . . C27 C 1.06961(18) 0.81957(16) 0.71678(7) 0.0205(3) Uani 1 1 d . . . C28 C 1.21785(18) 0.91632(18) 0.71802(8) 0.0261(4) Uani 1 1 d . . . H28A H 1.2749 0.9136 0.7533 0.031 Uiso 1 1 calc R . . H28B H 1.2227 1.0062 0.7173 0.031 Uiso 1 1 calc R . . C29 C 1.28242(18) 0.89431(19) 0.67182(8) 0.0287(4) Uani 1 1 d . . . H29A H 1.2985 0.8148 0.6780 0.034 Uiso 1 1 calc R . . H29B H 1.3736 0.9702 0.6748 0.034 Uiso 1 1 calc R . . C30 C 1.20062(18) 0.87717(19) 0.61285(8) 0.0277(4) Uani 1 1 d . . . H30A H 1.1592 0.9405 0.6093 0.033 Uiso 1 1 calc R . . H30B H 1.2645 0.8981 0.5873 0.033 Uiso 1 1 calc R . . C31 C 1.08768(18) 0.73864(18) 0.59693(7) 0.0239(4) Uani 1 1 d . . . C32 C 1.1200(2) 0.6396(2) 0.57942(8) 0.0323(4) Uani 1 1 d . . . H32 H 1.2115 0.6619 0.5755 0.039 Uiso 1 1 calc R . . C33 C 1.0225(2) 0.5102(2) 0.56767(8) 0.0369(5) Uani 1 1 d . . . H33 H 1.0475 0.4443 0.5565 0.044 Uiso 1 1 calc R . . C34 C 0.8880(2) 0.47676(19) 0.57228(8) 0.0340(5) Uani 1 1 d . . . H34 H 0.8201 0.3880 0.5640 0.041 Uiso 1 1 calc R . . C35 C 0.85320(19) 0.57384(17) 0.58903(7) 0.0250(4) Uani 1 1 d . . . H35 H 0.7606 0.5515 0.5915 0.030 Uiso 1 1 calc R . . C36 C 0.95258(18) 0.70383(16) 0.60230(6) 0.0198(3) Uani 1 1 d . . . C37 C 0.58226(17) 0.57456(16) 0.82688(7) 0.0211(3) Uani 1 1 d . . . C38 C 0.50409(17) 0.64664(16) 0.82698(7) 0.0219(3) Uani 1 1 d . . . C39 C 0.52246(17) 0.72430(17) 0.87521(7) 0.0216(3) Uani 1 1 d . . . C40 C 0.61793(18) 0.72889(18) 0.92232(8) 0.0262(4) Uani 1 1 d . A . C41 C 0.71012(19) 0.6727(2) 0.91955(8) 0.0321(4) Uani 1 1 d . . . C42 C 0.69067(18) 0.59401(17) 0.87190(8) 0.0251(4) Uani 1 1 d . A . C43 C 0.55923(16) 0.47354(16) 0.78167(7) 0.0206(3) Uani 1 1 d . . . C44 C 0.51303(17) 0.34212(17) 0.79310(7) 0.0227(4) Uani 1 1 d . . . H44 H 0.4880 0.3181 0.8273 0.027 Uiso 1 1 calc R . . C45 C 0.50302(18) 0.24577(17) 0.75537(8) 0.0274(4) Uani 1 1 d . . . H45 H 0.4704 0.1564 0.7635 0.033 Uiso 1 1 calc R . . C46 C 0.54076(19) 0.28066(19) 0.70581(8) 0.0314(4) Uani 1 1 d . . . H46 H 0.5359 0.2156 0.6800 0.038 Uiso 1 1 calc R . . C47 C 0.58563(19) 0.41065(19) 0.69394(8) 0.0292(4) Uani 1 1 d . . . H47 H 0.6109 0.4338 0.6597 0.035 Uiso 1 1 calc R . . C48 C 0.59472(17) 0.50848(17) 0.73105(7) 0.0235(4) Uani 1 1 d . . . C49 C 0.62746(19) 0.64573(18) 0.71509(8) 0.0276(4) Uani 1 1 d . . . H49A H 0.6880 0.6672 0.6882 0.033 Uiso 1 1 calc R . . H49B H 0.6767 0.7101 0.7478 0.033 Uiso 1 1 calc R . . C50 C 0.49282(19) 0.65492(19) 0.68988(8) 0.0291(4) Uani 1 1 d . . . H50A H 0.5111 0.7491 0.6901 0.035 Uiso 1 1 calc R . . H50B H 0.4626 0.6169 0.6512 0.035 Uiso 1 1 calc R . . C51 C 0.37648(19) 0.58353(18) 0.72004(7) 0.0265(4) Uani 1 1 d . . . H51A H 0.2903 0.5804 0.6977 0.032 Uiso 1 1 calc R . . H51B H 0.3642 0.4913 0.7222 0.032 Uiso 1 1 calc R . . C52 C 0.39469(18) 0.64190(17) 0.77718(7) 0.0238(4) Uani 1 1 d . . . C53 C 0.45466(18) 0.81596(17) 0.87625(7) 0.0225(4) Uani 1 1 d . . . C54 C 0.31574(19) 0.7718(2) 0.87713(7) 0.0277(4) Uani 1 1 d . . . H54 H 0.2596 0.6802 0.8775 0.033 Uiso 1 1 calc R . . C55 C 0.2588(2) 0.8608(2) 0.87742(8) 0.0373(5) Uani 1 1 d . . . H55 H 0.1642 0.8303 0.8786 0.045 Uiso 1 1 calc R . . C56 C 0.3397(3) 0.9939(2) 0.87606(8) 0.0432(6) Uani 1 1 d . . . H56 H 0.3003 1.0547 0.8752 0.052 Uiso 1 1 calc R . . C57 C 0.4781(2) 1.0381(2) 0.87602(8) 0.0378(5) Uani 1 1 d . . . H57 H 0.5334 1.1298 0.8755 0.045 Uiso 1 1 calc R . . C58 C 0.5383(2) 0.95117(18) 0.87677(7) 0.0273(4) Uani 1 1 d . . . C59 C 0.6913(2) 1.0026(2) 0.88129(8) 0.0336(4) Uani 1 1 d . . . H59A H 0.7259 1.0881 0.8651 0.040 Uiso 1 1 calc R . . H59B H 0.7098 0.9399 0.8600 0.040 Uiso 1 1 calc R . . C60 C 0.7710(2) 1.0222(2) 0.94189(8) 0.0375(5) Uani 1 1 d . . . H60A H 0.8466 0.9957 0.9424 0.045 Uiso 1 1 calc R . . H60B H 0.8141 1.1176 0.9541 0.045 Uiso 1 1 calc R . . C61 C 0.6890(2) 0.94856(19) 0.98357(7) 0.0296(4) Uani 1 1 d . A . H61A H 0.6187 0.9811 0.9852 0.036 Uiso 1 1 calc R . . H61B H 0.7523 0.9734 1.0199 0.036 Uiso 1 1 calc R . . C62 C 0.61546(19) 0.79810(19) 0.97508(7) 0.0282(4) Uani 1 1 d . . . C63 C 0.8261(3) 0.6883(4) 0.96995(14) 0.0293(7) Uani 0.766(4) 1 d P A 1 C64 C 0.7955(3) 0.5888(4) 1.01227(11) 0.0328(7) Uani 0.766(4) 1 d P A 1 H64A H 0.7012 0.5660 1.0178 0.039 Uiso 0.766(4) 1 calc PR A 1 H64B H 0.8599 0.6325 1.0474 0.039 Uiso 0.766(4) 1 calc PR A 1 C65 C 0.8052(3) 0.4605(3) 0.99985(11) 0.0351(7) Uani 0.766(4) 1 d P A 1 H65A H 0.7766 0.4020 1.0292 0.042 Uiso 0.766(4) 1 calc PR A 1 H65B H 0.9023 0.4803 0.9998 0.042 Uiso 0.766(4) 1 calc PR A 1 C66 C 0.7151(2) 0.3885(2) 0.94468(8) 0.0421(5) Uani 0.766(4) 1 d P A 1 H66A H 0.6841 0.2923 0.9463 0.051 Uiso 0.766(4) 1 calc PR A 1 H66B H 0.6323 0.4056 0.9372 0.051 Uiso 0.766(4) 1 calc PR A 1 C63A C 0.8649(10) 0.7382(9) 0.9514(4) 0.021(2) Uani 0.234(4) 1 d P A 2 C64A C 0.8832(9) 0.6469(7) 0.9941(3) 0.026(2) Uani 0.234(4) 1 d P A 2 H64C H 0.9615 0.6296 0.9886 0.031 Uiso 0.234(4) 1 calc PR A 2 H64D H 0.9114 0.6967 1.0306 0.031 Uiso 0.234(4) 1 calc PR A 2 C65A C 0.7665(10) 0.5170(10) 0.9967(4) 0.024(2) Uani 0.234(4) 1 d P A 2 H65C H 0.6852 0.5333 0.9981 0.028 Uiso 0.234(4) 1 calc PR A 2 H65D H 0.7901 0.4838 1.0320 0.028 Uiso 0.234(4) 1 calc PR A 2 C66A C 0.7151(2) 0.3885(2) 0.94468(8) 0.0421(5) Uani 0.234(4) 1 d P A 2 H66C H 0.7312 0.3147 0.9607 0.051 Uiso 0.234(4) 1 calc PR A 2 H66D H 0.6151 0.3554 0.9296 0.051 Uiso 0.234(4) 1 calc PR A 2 C67 C 0.79171(18) 0.43271(18) 0.89911(7) 0.0264(4) Uani 1 1 d . . . C68 C 0.8804(2) 0.37789(18) 0.89022(9) 0.0337(4) Uani 1 1 d . A . H68 H 0.8865 0.3106 0.9119 0.040 Uiso 1 1 calc R . . C69 C 0.9592(2) 0.41879(19) 0.85079(9) 0.0345(5) Uani 1 1 d . . . H69 H 1.0183 0.3798 0.8455 0.041 Uiso 1 1 calc R A . C70 C 0.95169(19) 0.5163(2) 0.81919(8) 0.0322(4) Uani 1 1 d . A . H70 H 1.0064 0.5459 0.7923 0.039 Uiso 1 1 calc R . . C71 C 0.86441(17) 0.57058(17) 0.82680(8) 0.0257(4) Uani 1 1 d . . . H71 H 0.8588 0.6372 0.8046 0.031 Uiso 1 1 calc R A . C72 C 0.78421(17) 0.53040(16) 0.86617(7) 0.0215(3) Uani 1 1 d . A . F1 F 0.73714(10) 0.99862(9) 0.52011(4) 0.0239(2) Uani 1 1 d . . . F2 F 0.73520(10) 1.11730(9) 0.58696(4) 0.0259(2) Uani 1 1 d . . . F3 F 0.63724(10) 1.03615(10) 0.66675(4) 0.0264(2) Uani 1 1 d . . . F4 F 0.73593(10) 1.00254(10) 0.74314(4) 0.0272(2) Uani 1 1 d . . . F5 F 1.04995(10) 0.69350(9) 0.70312(4) 0.0243(2) Uani 1 1 d . . . F6 F 1.04876(11) 0.81414(10) 0.76929(4) 0.0255(2) Uani 1 1 d . . . F7 F 0.41244(12) 0.77013(10) 0.77077(4) 0.0327(3) Uani 1 1 d . . . F8 F 0.26865(10) 0.57851(11) 0.79186(4) 0.0308(2) Uani 1 1 d . . . F9 F 0.65892(14) 0.74515(12) 1.02022(5) 0.0447(3) Uani 1 1 d . A . F10 F 0.47932(11) 0.75692(11) 0.97768(4) 0.0332(3) Uani 1 1 d . A . F11 F 0.87440(19) 0.8146(2) 0.99493(9) 0.0338(5) Uani 0.766(4) 1 d P A 1 F12 F 0.93866(14) 0.69575(16) 0.95034(7) 0.0311(6) Uani 0.766(4) 1 d P A 1 F11A F 0.9045(6) 0.8634(6) 0.9749(3) 0.0264(14) Uani 0.234(4) 1 d P A 2 F12A F 0.9617(4) 0.7650(5) 0.9195(2) 0.0275(16) Uani 0.234(4) 1 d P A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0155(7) 0.0153(7) 0.0185(8) 0.0029(6) 0.0036(6) 0.0023(6) C2 0.0156(7) 0.0168(8) 0.0213(8) 0.0029(6) 0.0032(6) 0.0041(6) C3 0.0162(7) 0.0148(7) 0.0219(8) 0.0025(6) 0.0054(6) 0.0035(6) C4 0.0159(7) 0.0164(7) 0.0191(8) 0.0039(6) 0.0058(6) 0.0038(6) C5 0.0147(7) 0.0169(7) 0.0191(8) 0.0048(6) 0.0054(6) 0.0038(6) C6 0.0157(7) 0.0147(7) 0.0192(8) 0.0026(6) 0.0049(6) 0.0037(6) C7 0.0249(8) 0.0153(7) 0.0177(8) 0.0035(6) 0.0028(7) 0.0090(7) C8 0.0251(8) 0.0186(8) 0.0220(8) 0.0045(7) 0.0042(7) 0.0097(7) C9 0.0343(10) 0.0258(9) 0.0222(9) 0.0060(7) 0.0109(8) 0.0129(8) C10 0.0427(11) 0.0295(10) 0.0178(9) 0.0000(7) 0.0046(8) 0.0139(9) C11 0.0305(9) 0.0230(9) 0.0213(9) 0.0005(7) -0.0014(7) 0.0069(7) C12 0.0255(9) 0.0154(7) 0.0198(8) 0.0044(6) 0.0022(7) 0.0066(7) C13 0.0218(8) 0.0210(8) 0.0222(8) 0.0028(7) 0.0014(7) 0.0038(7) C14 0.0196(8) 0.0277(9) 0.0244(9) 0.0025(7) 0.0007(7) 0.0072(7) C15 0.0221(8) 0.0278(9) 0.0232(9) 0.0037(7) 0.0014(7) 0.0125(7) C16 0.0245(9) 0.0195(8) 0.0201(8) 0.0018(7) 0.0033(7) 0.0102(7) C17 0.0195(8) 0.0279(9) 0.0215(8) 0.0010(7) 0.0027(7) 0.0115(7) C18 0.0267(9) 0.0256(9) 0.0314(10) -0.0048(8) 0.0003(8) 0.0144(8) C19 0.0299(10) 0.0190(8) 0.0333(10) 0.0017(7) 0.0024(8) 0.0080(7) C20 0.0218(8) 0.0178(8) 0.0273(9) -0.0002(7) 0.0061(7) 0.0033(7) C21 0.0179(8) 0.0234(8) 0.0257(9) -0.0018(7) 0.0030(7) 0.0105(7) C22 0.0220(8) 0.0279(9) 0.0314(10) -0.0078(8) -0.0013(7) 0.0134(7) C23 0.0311(10) 0.0428(11) 0.0229(9) -0.0113(8) -0.0051(8) 0.0242(9) C24 0.0344(10) 0.0476(12) 0.0189(9) 0.0028(8) 0.0064(8) 0.0276(9) C25 0.0228(8) 0.0309(9) 0.0238(9) 0.0045(7) 0.0073(7) 0.0139(7) C26 0.0176(8) 0.0238(8) 0.0192(8) -0.0001(7) 0.0033(6) 0.0105(7) C27 0.0257(9) 0.0205(8) 0.0172(8) 0.0018(6) 0.0040(7) 0.0118(7) C28 0.0204(8) 0.0270(9) 0.0293(9) 0.0003(7) 0.0003(7) 0.0107(7) C29 0.0199(8) 0.0330(10) 0.0332(10) 0.0044(8) 0.0057(8) 0.0114(8) C30 0.0228(9) 0.0350(10) 0.0293(9) 0.0099(8) 0.0115(8) 0.0138(8) C31 0.0289(9) 0.0318(9) 0.0166(8) 0.0075(7) 0.0082(7) 0.0170(8) C32 0.0417(11) 0.0459(12) 0.0238(9) 0.0070(8) 0.0106(8) 0.0311(10) C33 0.0616(14) 0.0407(11) 0.0248(10) 0.0016(8) 0.0082(9) 0.0379(11) C34 0.0538(13) 0.0233(9) 0.0234(9) -0.0004(7) 0.0001(9) 0.0184(9) C35 0.0322(9) 0.0221(8) 0.0187(8) 0.0022(7) 0.0026(7) 0.0110(8) C36 0.0260(8) 0.0215(8) 0.0140(7) 0.0040(6) 0.0039(7) 0.0122(7) C37 0.0184(8) 0.0181(8) 0.0239(9) 0.0001(7) 0.0045(7) 0.0052(6) C38 0.0184(8) 0.0215(8) 0.0221(8) 0.0008(7) 0.0033(7) 0.0057(7) C39 0.0175(8) 0.0227(8) 0.0233(9) 0.0006(7) 0.0043(7) 0.0075(7) C40 0.0236(9) 0.0276(9) 0.0264(9) -0.0039(7) -0.0010(7) 0.0127(7) C41 0.0250(9) 0.0360(10) 0.0337(10) -0.0115(8) -0.0064(8) 0.0168(8) C42 0.0201(8) 0.0224(8) 0.0303(9) -0.0028(7) 0.0017(7) 0.0083(7) C43 0.0149(7) 0.0203(8) 0.0229(8) -0.0013(7) 0.0007(6) 0.0055(6) C44 0.0195(8) 0.0214(8) 0.0237(9) 0.0017(7) 0.0004(7) 0.0073(7) C45 0.0242(9) 0.0197(8) 0.0339(10) -0.0028(7) -0.0019(8) 0.0085(7) C46 0.0289(9) 0.0328(10) 0.0305(10) -0.0101(8) -0.0014(8) 0.0148(8) C47 0.0240(9) 0.0380(10) 0.0224(9) -0.0021(8) 0.0036(7) 0.0108(8) C48 0.0161(8) 0.0250(9) 0.0240(9) 0.0011(7) 0.0021(7) 0.0047(7) C49 0.0246(9) 0.0252(9) 0.0273(9) 0.0037(7) 0.0076(7) 0.0045(7) C50 0.0313(10) 0.0279(9) 0.0247(9) 0.0082(8) 0.0069(8) 0.0092(8) C51 0.0262(9) 0.0251(9) 0.0251(9) 0.0028(7) 0.0018(7) 0.0097(7) C52 0.0217(8) 0.0239(9) 0.0255(9) 0.0016(7) 0.0051(7) 0.0094(7) C53 0.0250(9) 0.0285(9) 0.0159(8) -0.0002(7) 0.0019(7) 0.0144(7) C54 0.0239(9) 0.0419(11) 0.0181(8) 0.0002(8) 0.0020(7) 0.0161(8) C55 0.0355(11) 0.0667(15) 0.0218(9) -0.0041(9) -0.0001(8) 0.0361(11) C56 0.0615(15) 0.0573(14) 0.0288(10) -0.0051(10) -0.0041(10) 0.0479(13) C57 0.0578(14) 0.0327(10) 0.0254(10) -0.0012(8) -0.0016(9) 0.0262(10) C58 0.0357(10) 0.0289(9) 0.0177(8) -0.0001(7) 0.0032(7) 0.0152(8) C59 0.0345(10) 0.0293(10) 0.0280(10) -0.0007(8) 0.0100(8) 0.0041(8) C60 0.0282(10) 0.0396(11) 0.0329(11) -0.0058(9) 0.0041(8) 0.0045(9) C61 0.0326(10) 0.0342(10) 0.0228(9) -0.0056(8) 0.0009(8) 0.0174(8) C62 0.0311(10) 0.0357(10) 0.0210(9) -0.0008(8) -0.0014(7) 0.0202(8) C63 0.0227(15) 0.0343(18) 0.0321(17) -0.0110(14) -0.0034(13) 0.0173(15) C64 0.0378(18) 0.047(2) 0.0197(14) -0.0018(14) -0.0035(12) 0.0279(17) C65 0.0432(16) 0.0430(17) 0.0257(14) 0.0018(12) -0.0007(11) 0.0279(15) C66 0.0361(11) 0.0523(13) 0.0235(10) 0.0037(9) 0.0015(9) 0.0074(10) C63A 0.020(5) 0.014(4) 0.027(5) -0.002(4) -0.001(4) 0.006(4) C64A 0.036(5) 0.018(4) 0.025(4) 0.003(3) 0.001(4) 0.014(4) C65A 0.040(5) 0.016(4) 0.018(4) 0.003(4) 0.008(4) 0.014(4) C66A 0.0361(11) 0.0523(13) 0.0235(10) 0.0037(9) 0.0015(9) 0.0074(10) C67 0.0210(8) 0.0270(9) 0.0241(9) 0.0012(7) -0.0020(7) 0.0064(7) C68 0.0312(10) 0.0230(9) 0.0401(11) 0.0022(8) -0.0083(9) 0.0115(8) C69 0.0274(10) 0.0335(10) 0.0446(12) -0.0104(9) -0.0014(9) 0.0188(8) C70 0.0231(9) 0.0402(11) 0.0317(10) -0.0038(8) 0.0045(8) 0.0126(8) C71 0.0193(8) 0.0238(9) 0.0292(9) 0.0022(7) 0.0019(7) 0.0062(7) C72 0.0176(8) 0.0187(8) 0.0240(9) -0.0044(7) -0.0007(7) 0.0060(7) F1 0.0266(5) 0.0238(5) 0.0214(5) 0.0066(4) 0.0047(4) 0.0111(4) F2 0.0280(5) 0.0189(5) 0.0304(5) 0.0020(4) 0.0016(4) 0.0116(4) F3 0.0204(5) 0.0315(5) 0.0282(5) -0.0023(4) 0.0009(4) 0.0139(4) F4 0.0276(5) 0.0355(6) 0.0232(5) 0.0034(4) 0.0091(4) 0.0165(5) F5 0.0320(5) 0.0214(5) 0.0216(5) 0.0034(4) 0.0039(4) 0.0143(4) F6 0.0335(5) 0.0291(5) 0.0160(5) 0.0037(4) 0.0040(4) 0.0161(5) F7 0.0451(6) 0.0288(6) 0.0266(5) 0.0030(4) 0.0016(5) 0.0205(5) F8 0.0178(5) 0.0422(6) 0.0288(5) 0.0041(5) 0.0034(4) 0.0101(5) F9 0.0642(8) 0.0456(7) 0.0260(6) -0.0030(5) -0.0133(6) 0.0347(7) F10 0.0324(6) 0.0436(6) 0.0224(5) 0.0042(5) 0.0082(5) 0.0143(5) F11 0.0273(9) 0.0375(12) 0.0338(11) -0.0166(9) -0.0079(8) 0.0173(9) F12 0.0212(7) 0.0366(10) 0.0341(10) -0.0114(8) -0.0044(6) 0.0154(7) F11A 0.030(3) 0.015(3) 0.029(3) -0.002(2) -0.006(2) 0.010(2) F12A 0.015(2) 0.030(3) 0.033(3) -0.001(2) 0.0057(19) 0.0052(18) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C6 1.407(2) . ? C1 C2 1.410(2) . ? C1 C7 1.502(2) . ? C2 C3 1.413(2) . ? C2 C16 1.539(2) . ? C3 C4 1.413(2) . ? C3 C17 1.541(2) . ? C4 C5 1.412(2) . ? C4 C26 1.516(2) . ? C5 C6 1.406(2) . ? C5 C27 1.536(2) . ? C6 C36 1.502(2) . ? C7 C8 1.396(2) . ? C7 C12 1.400(2) . ? C8 C9 1.384(2) . ? C8 H8 0.9500 . ? C9 C10 1.391(3) . ? C9 H9 0.9500 . ? C10 C11 1.378(3) . ? C10 H10 0.9500 . ? C11 C12 1.397(2) . ? C11 H11 0.9500 . ? C12 C13 1.510(2) . ? C13 C14 1.542(2) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C15 1.529(2) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C16 1.524(2) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 F1 1.375(2) . ? C16 F2 1.3795(19) . ? C17 F4 1.374(2) . ? C17 F3 1.3780(19) . ? C17 C18 1.534(2) . ? C18 C19 1.537(3) . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C19 C20 1.557(2) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 C21 1.502(3) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 C22 1.398(2) . ? C21 C26 1.398(2) . ? C22 C23 1.377(3) . ? C22 H22 0.9500 . ? C23 C24 1.389(3) . ? C23 H23 0.9500 . ? C24 C25 1.380(3) . ? C24 H24 0.9500 . ? C25 C26 1.396(2) . ? C25 H25 0.9500 . ? C27 F6 1.3686(19) . ? C27 F5 1.3717(19) . ? C27 C28 1.517(2) . ? C28 C29 1.530(3) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C30 1.538(3) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 C31 1.513(3) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 C32 1.394(3) . ? C31 C36 1.395(2) . ? C32 C33 1.380(3) . ? C32 H32 0.9500 . ? C33 C34 1.385(3) . ? C33 H33 0.9500 . ? C34 C35 1.386(3) . ? C34 H34 0.9500 . ? C35 C36 1.393(2) . ? C35 H35 0.9500 . ? C37 C38 1.408(2) . ? C37 C42 1.415(2) . ? C37 C43 1.506(2) . ? C38 C39 1.416(2) . ? C38 C52 1.541(2) . ? C39 C40 1.405(2) . ? C39 C53 1.508(2) . ? C40 C41 1.412(2) . ? C40 C62 1.537(2) . ? C41 C42 1.407(3) . ? C41 C63 1.563(3) . ? C41 C63A 1.575(9) . ? C42 C72 1.504(2) . ? C43 C44 1.394(2) . ? C43 C48 1.399(3) . ? C44 C45 1.388(2) . ? C44 H44 0.9500 . ? C45 C46 1.382(3) . ? C45 H45 0.9500 . ? C46 C47 1.383(3) . ? C46 H46 0.9500 . ? C47 C48 1.394(3) . ? C47 H47 0.9500 . ? C48 C49 1.502(3) . ? C49 C50 1.539(3) . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C50 C51 1.526(3) . ? C50 H50A 0.9900 . ? C50 H50B 0.9900 . ? C51 C52 1.510(2) . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C52 F8 1.380(2) . ? C52 F7 1.385(2) . ? C53 C54 1.391(2) . ? C53 C58 1.401(3) . ? C54 C55 1.388(3) . ? C54 H54 0.9500 . ? C55 C56 1.382(3) . ? C55 H55 0.9500 . ? C56 C57 1.382(3) . ? C56 H56 0.9500 . ? C57 C58 1.391(3) . ? C57 H57 0.9500 . ? C58 C59 1.504(3) . ? C59 C60 1.562(3) . ? C59 H59A 0.9900 . ? C59 H59B 0.9900 . ? C60 C61 1.516(3) . ? C60 H60A 0.9900 . ? C60 H60B 0.9900 . ? C61 C62 1.527(3) . ? C61 H61A 0.9900 . ? C61 H61B 0.9900 . ? C62 F10 1.376(2) . ? C62 F9 1.377(2) . ? C63 F12 1.380(3) . ? C63 F11 1.385(4) . ? C63 C64 1.516(5) . ? C64 C65 1.526(4) . ? C64 H64A 0.9900 . ? C64 H64B 0.9900 . ? C65 C66 1.527(3) . ? C65 H65A 0.9900 . ? C65 H65B 0.9900 . ? C66 C67 1.500(3) . ? C66 H66A 0.9900 . ? C66 H66B 0.9900 . ? C63A F12A 1.375(12) . ? C63A F11A 1.376(10) . ? C63A C64A 1.529(12) . ? C64A C65A 1.489(12) . ? C64A H64C 0.9900 . ? C64A H64D 0.9900 . ? C65A H65C 0.9900 . ? C65A H65D 0.9900 . ? C67 C72 1.395(3) . ? C67 C68 1.401(3) . ? C68 C69 1.381(3) . ? C68 H68 0.9500 . ? C69 C70 1.374(3) . ? C69 H69 0.9500 . ? C70 C71 1.374(3) . ? C70 H70 0.9500 . ? C71 C72 1.389(3) . ? C71 H71 0.9500 . ? 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 C6 C1 C2 120.01(15) . . ? C6 C1 C7 116.55(14) . . ? C2 C1 C7 123.43(14) . . ? C1 C2 C3 119.21(15) . . ? C1 C2 C16 118.83(14) . . ? C3 C2 C16 121.93(14) . . ? C2 C3 C4 120.44(15) . . ? C2 C3 C17 124.27(14) . . ? C4 C3 C17 115.27(14) . . ? C5 C4 C3 119.28(15) . . ? C5 C4 C26 122.12(14) . . ? C3 C4 C26 117.99(14) . . ? C6 C5 C4 119.84(15) . . ? C6 C5 C27 119.99(14) . . ? C4 C5 C27 120.02(14) . . ? C5 C6 C1 120.47(15) . . ? C5 C6 C36 120.82(14) . . ? C1 C6 C36 118.70(14) . . ? C8 C7 C12 119.38(15) . . ? C8 C7 C1 118.37(15) . . ? C12 C7 C1 122.24(15) . . ? C9 C8 C7 121.36(16) . . ? C9 C8 H8 119.3 . . ? C7 C8 H8 119.3 . . ? C8 C9 C10 119.33(17) . . ? C8 C9 H9 120.3 . . ? C10 C9 H9 120.3 . . ? C11 C10 C9 119.63(17) . . ? C11 C10 H10 120.2 . . ? C9 C10 H10 120.2 . . ? C10 C11 C12 121.84(17) . . ? C10 C11 H11 119.1 . . ? C12 C11 H11 119.1 . . ? C11 C12 C7 118.45(17) . . ? C11 C12 C13 118.52(16) . . ? C7 C12 C13 122.86(15) . . ? C12 C13 C14 111.54(14) . . ? C12 C13 H13A 109.3 . . ? C14 C13 H13A 109.3 . . ? C12 C13 H13B 109.3 . . ? C14 C13 H13B 109.3 . . ? H13A C13 H13B 108.0 . . ? C15 C14 C13 115.61(14) . . ? C15 C14 H14A 108.4 . . ? C13 C14 H14A 108.4 . . ? C15 C14 H14B 108.4 . . ? C13 C14 H14B 108.4 . . ? H14A C14 H14B 107.4 . . ? C16 C15 C14 116.15(14) . . ? C16 C15 H15A 108.2 . . ? C14 C15 H15A 108.2 . . ? C16 C15 H15B 108.2 . . ? C14 C15 H15B 108.2 . . ? H15A C15 H15B 107.4 . . ? F1 C16 F2 102.03(13) . . ? F1 C16 C15 109.05(13) . . ? F2 C16 C15 109.80(13) . . ? F1 C16 C2 109.96(13) . . ? F2 C16 C2 108.68(13) . . ? C15 C16 C2 116.36(14) . . ? F4 C17 F3 101.32(13) . . ? F4 C17 C18 109.14(14) . . ? F3 C17 C18 109.48(14) . . ? F4 C17 C3 107.22(13) . . ? F3 C17 C3 110.10(13) . . ? C18 C17 C3 118.21(14) . . ? C17 C18 C19 119.17(15) . . ? C17 C18 H18A 107.5 . . ? C19 C18 H18A 107.5 . . ? C17 C18 H18B 107.5 . . ? C19 C18 H18B 107.5 . . ? H18A C18 H18B 107.0 . . ? C18 C19 C20 116.37(15) . . ? C18 C19 H19A 108.2 . . ? C20 C19 H19A 108.2 . . ? C18 C19 H19B 108.2 . . ? C20 C19 H19B 108.2 . . ? H19A C19 H19B 107.3 . . ? C21 C20 C19 111.55(15) . . ? C21 C20 H20A 109.3 . . ? C19 C20 H20A 109.3 . . ? C21 C20 H20B 109.3 . . ? C19 C20 H20B 109.3 . . ? H20A C20 H20B 108.0 . . ? C22 C21 C26 119.17(17) . . ? C22 C21 C20 120.01(16) . . ? C26 C21 C20 120.56(15) . . ? C23 C22 C21 121.03(18) . . ? C23 C22 H22 119.5 . . ? C21 C22 H22 119.5 . . ? C22 C23 C24 119.64(17) . . ? C22 C23 H23 120.2 . . ? C24 C23 H23 120.2 . . ? C25 C24 C23 120.10(18) . . ? C25 C24 H24 119.9 . . ? C23 C24 H24 119.9 . . ? C24 C25 C26 120.70(18) . . ? C24 C25 H25 119.6 . . ? C26 C25 H25 119.6 . . ? C25 C26 C21 119.26(16) . . ? C25 C26 C4 124.15(15) . . ? C21 C26 C4 116.57(15) . . ? F6 C27 F5 102.60(12) . . ? F6 C27 C28 108.22(14) . . ? F5 C27 C28 110.18(14) . . ? F6 C27 C5 109.22(13) . . ? F5 C27 C5 111.48(13) . . ? C28 C27 C5 114.42(14) . . ? C27 C28 C29 116.55(15) . . ? C27 C28 H28A 108.2 . . ? C29 C28 H28A 108.2 . . ? C27 C28 H28B 108.2 . . ? C29 C28 H28B 108.2 . . ? H28A C28 H28B 107.3 . . ? C28 C29 C30 117.10(15) . . ? C28 C29 H29A 108.0 . . ? C30 C29 H29A 108.0 . . ? C28 C29 H29B 108.0 . . ? C30 C29 H29B 108.0 . . ? H29A C29 H29B 107.3 . . ? C31 C30 C29 112.36(15) . . ? C31 C30 H30A 109.1 . . ? C29 C30 H30A 109.1 . . ? C31 C30 H30B 109.1 . . ? C29 C30 H30B 109.1 . . ? H30A C30 H30B 107.9 . . ? C32 C31 C36 118.18(17) . . ? C32 C31 C30 119.51(17) . . ? C36 C31 C30 122.19(15) . . ? C33 C32 C31 121.73(19) . . ? C33 C32 H32 119.1 . . ? C31 C32 H32 119.1 . . ? C32 C33 C34 119.75(17) . . ? C32 C33 H33 120.1 . . ? C34 C33 H33 120.1 . . ? C33 C34 C35 119.50(18) . . ? C33 C34 H34 120.2 . . ? C35 C34 H34 120.2 . . ? C34 C35 C36 120.67(18) . . ? C34 C35 H35 119.7 . . ? C36 C35 H35 119.7 . . ? C35 C36 C31 120.12(16) . . ? C35 C36 C6 118.86(15) . . ? C31 C36 C6 120.95(15) . . ? C38 C37 C42 119.88(15) . . ? C38 C37 C43 124.82(15) . . ? C42 C37 C43 115.30(15) . . ? C37 C38 C39 119.31(15) . . ? C37 C38 C52 122.97(15) . . ? C39 C38 C52 117.70(15) . . ? C40 C39 C38 120.00(15) . . ? C40 C39 C53 117.64(15) . . ? C38 C39 C53 121.97(15) . . ? C39 C40 C41 120.19(16) . . ? C39 C40 C62 116.36(15) . . ? C41 C40 C62 123.44(16) . . ? C42 C41 C40 119.12(16) . . ? C42 C41 C63 119.70(17) . . ? C40 C41 C63 121.02(18) . . ? C42 C41 C63A 112.2(4) . . ? C40 C41 C63A 122.9(3) . . ? C63 C41 C63A 28.2(3) . . ? C41 C42 C37 120.26(16) . . ? C41 C42 C72 122.07(16) . . ? C37 C42 C72 117.66(15) . . ? C44 C43 C48 119.35(16) . . ? C44 C43 C37 117.95(15) . . ? C48 C43 C37 122.41(15) . . ? C45 C44 C43 121.10(17) . . ? C45 C44 H44 119.4 . . ? C43 C44 H44 119.4 . . ? C46 C45 C44 119.57(17) . . ? C46 C45 H45 120.2 . . ? C44 C45 H45 120.2 . . ? C45 C46 C47 119.70(17) . . ? C45 C46 H46 120.1 . . ? C47 C46 H46 120.1 . . ? C46 C47 C48 121.53(18) . . ? C46 C47 H47 119.2 . . ? C48 C47 H47 119.2 . . ? C47 C48 C43 118.72(17) . . ? C47 C48 C49 120.85(17) . . ? C43 C48 C49 120.12(16) . . ? C48 C49 C50 109.43(14) . . ? C48 C49 H49A 109.8 . . ? C50 C49 H49A 109.8 . . ? C48 C49 H49B 109.8 . . ? C50 C49 H49B 109.8 . . ? H49A C49 H49B 108.2 . . ? C51 C50 C49 113.42(15) . . ? C51 C50 H50A 108.9 . . ? C49 C50 H50A 108.9 . . ? C51 C50 H50B 108.9 . . ? C49 C50 H50B 108.9 . . ? H50A C50 H50B 107.7 . . ? C52 C51 C50 116.51(15) . . ? C52 C51 H51A 108.2 . . ? C50 C51 H51A 108.2 . . ? C52 C51 H51B 108.2 . . ? C50 C51 H51B 108.2 . . ? H51A C51 H51B 107.3 . . ? F8 C52 F7 105.36(13) . . ? F8 C52 C51 106.19(14) . . ? F7 C52 C51 104.62(14) . . ? F8 C52 C38 106.49(14) . . ? F7 C52 C38 107.57(13) . . ? C51 C52 C38 125.14(15) . . ? C54 C53 C58 119.99(17) . . ? C54 C53 C39 122.94(16) . . ? C58 C53 C39 117.07(15) . . ? C55 C54 C53 120.29(19) . . ? C55 C54 H54 119.9 . . ? C53 C54 H54 119.9 . . ? C56 C55 C54 120.02(19) . . ? C56 C55 H55 120.0 . . ? C54 C55 H55 120.0 . . ? C55 C56 C57 119.71(18) . . ? C55 C56 H56 120.1 . . ? C57 C56 H56 120.1 . . ? C56 C57 C58 121.4(2) . . ? C56 C57 H57 119.3 . . ? C58 C57 H57 119.3 . . ? C57 C58 C53 118.52(18) . . ? C57 C58 C59 120.38(19) . . ? C53 C58 C59 121.01(17) . . ? C58 C59 C60 112.45(16) . . ? C58 C59 H59A 109.1 . . ? C60 C59 H59A 109.1 . . ? C58 C59 H59B 109.1 . . ? C60 C59 H59B 109.1 . . ? H59A C59 H59B 107.8 . . ? C61 C60 C59 117.24(17) . . ? C61 C60 H60A 108.0 . . ? C59 C60 H60A 108.0 . . ? C61 C60 H60B 108.0 . . ? C59 C60 H60B 108.0 . . ? H60A C60 H60B 107.2 . . ? C60 C61 C62 118.41(16) . . ? C60 C61 H61A 107.7 . . ? C62 C61 H61A 107.7 . . ? C60 C61 H61B 107.7 . . ? C62 C61 H61B 107.7 . . ? H61A C61 H61B 107.1 . . ? F10 C62 F9 100.24(15) . . ? F10 C62 C61 109.20(14) . . ? F9 C62 C61 109.96(15) . . ? F10 C62 C40 107.09(14) . . ? F9 C62 C40 110.19(15) . . ? C61 C62 C40 118.55(16) . . ? F12 C63 F11 101.8(3) . . ? F12 C63 C64 109.6(2) . . ? F11 C63 C64 110.1(3) . . ? F12 C63 C41 107.8(2) . . ? F11 C63 C41 106.6(2) . . ? C64 C63 C41 119.5(3) . . ? C63 C64 C65 117.2(2) . . ? C63 C64 H64A 108.0 . . ? C65 C64 H64A 108.0 . . ? C63 C64 H64B 108.0 . . ? C65 C64 H64B 108.0 . . ? H64A C64 H64B 107.2 . . ? C64 C65 C66 112.2(2) . . ? C64 C65 H65A 109.2 . . ? C66 C65 H65A 109.2 . . ? C64 C65 H65B 109.2 . . ? C66 C65 H65B 109.2 . . ? H65A C65 H65B 107.9 . . ? C67 C66 C65 111.41(19) . . ? C67 C66 H66A 109.3 . . ? C65 C66 H66A 109.3 . . ? C67 C66 H66B 109.3 . . ? C65 C66 H66B 109.3 . . ? H66A C66 H66B 108.0 . . ? F12A C63A F11A 99.7(7) . . ? F12A C63A C64A 109.2(7) . . ? F11A C63A C64A 111.6(7) . . ? F12A C63A C41 115.7(7) . . ? F11A C63A C41 112.6(6) . . ? C64A C63A C41 108.0(7) . . ? C65A C64A C63A 119.9(7) . . ? C65A C64A H64C 107.3 . . ? C63A C64A H64C 107.3 . . ? C65A C64A H64D 107.3 . . ? C63A C64A H64D 107.3 . . ? H64C C64A H64D 106.9 . . ? C64A C65A H65C 107.4 . . ? C64A C65A H65D 107.4 . . ? H65C C65A H65D 106.9 . . ? C72 C67 C68 117.60(17) . . ? C72 C67 C66 123.43(18) . . ? C68 C67 C66 118.90(18) . . ? C69 C68 C67 121.92(18) . . ? C69 C68 H68 119.0 . . ? C67 C68 H68 119.0 . . ? C70 C69 C68 119.63(18) . . ? C70 C69 H69 120.2 . . ? C68 C69 H69 120.2 . . ? C71 C70 C69 119.49(19) . . ? C71 C70 H70 120.3 . . ? C69 C70 H70 120.3 . . ? C70 C71 C72 121.62(18) . . ? C70 C71 H71 119.2 . . ? C72 C71 H71 119.2 . . ? C71 C72 C67 119.73(16) . . ? C71 C72 C42 118.53(16) . . ? C67 C72 C42 121.73(16) . . ? _diffrn_measured_fraction_theta_max 0.967 _diffrn_reflns_theta_full 67.00 _diffrn_measured_fraction_theta_full 0.975 _refine_diff_density_max 0.931 _refine_diff_density_min -0.549 _refine_diff_density_rms 0.056