data_bertozzi01 _audit_creation_method SHELXL-97 _chemical_name_systematic ; bertozzi01 ; _chemical_name_common EMS-VIII-007D _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 Monoclinic _symmetry_space_group_name_H-M P2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 9.0552(4) _cell_length_b 12.8869(6) _cell_length_c 12.0073(5) _cell_angle_alpha 90.00 _cell_angle_beta 103.344(2) _cell_angle_gamma 90.00 _cell_volume 1363.34(10) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9930 _cell_measurement_theta_min 3.78 _cell_measurement_theta_max 67.91 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.405 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 600 _exptl_absorpt_coefficient_mu 0.916 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8980 _exptl_absorpt_correction_T_max 0.9643 _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 4 _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 12405 _diffrn_reflns_av_R_equivalents 0.0149 _diffrn_reflns_av_sigmaI/netI 0.0158 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 3.78 _diffrn_reflns_theta_max 68.17 _reflns_number_total 4349 _reflns_number_gt 4259 _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^)+(0.0462P)^2^+0.3189P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.07(7) _refine_ls_number_reflns 4349 _refine_ls_number_parameters 379 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0282 _refine_ls_R_factor_gt 0.0274 _refine_ls_wR_factor_ref 0.0744 _refine_ls_wR_factor_gt 0.0735 _refine_ls_goodness_of_fit_ref 1.038 _refine_ls_restrained_S_all 1.038 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.62394(17) 0.38609(13) 0.02799(14) 0.0172(3) Uani 1 1 d . . . C2 C 0.63270(17) 0.34314(13) -0.07760(13) 0.0166(3) Uani 1 1 d . . . C3 C 0.75519(17) 0.27723(13) -0.08416(13) 0.0172(3) Uani 1 1 d . . . C4 C 0.86309(17) 0.24964(13) 0.01473(13) 0.0181(3) Uani 1 1 d . . . C5 C 0.83544(17) 0.27575(13) 0.12245(13) 0.0179(3) Uani 1 1 d . . . C6 C 0.72206(17) 0.34850(13) 0.12969(13) 0.0176(3) Uani 1 1 d . . . C7 C 0.51001(18) 0.47181(14) 0.03939(14) 0.0198(3) Uani 1 1 d . . . C8 C 0.42132(18) 0.53712(14) -0.05841(14) 0.0220(4) Uani 1 1 d . . . H8A H 0.3493 0.5808 -0.0285 0.026 Uiso 1 1 calc R . . H8B H 0.3605 0.4898 -0.1162 0.026 Uiso 1 1 calc R . . C9 C 0.51380(19) 0.60799(14) -0.11899(15) 0.0249(4) Uani 1 1 d . . . H9A H 0.5797 0.6527 -0.0611 0.030 Uiso 1 1 calc R . . H9B H 0.4431 0.6538 -0.1725 0.030 Uiso 1 1 calc R . . C10 C 0.61344(18) 0.54964(15) -0.18606(15) 0.0243(4) Uani 1 1 d . . . H10A H 0.6430 0.5965 -0.2426 0.029 Uiso 1 1 calc R . . H10B H 0.7069 0.5240 -0.1332 0.029 Uiso 1 1 calc R . . C11 C 0.52227(18) 0.46002(15) -0.24606(14) 0.0222(3) Uani 1 1 d . . . C12 C 0.4186(2) 0.47592(16) -0.35026(14) 0.0279(4) Uani 1 1 d . . . H12 H 0.4197 0.5397 -0.3897 0.033 Uiso 1 1 calc R . . C13 C 0.3141(2) 0.40017(19) -0.39720(15) 0.0341(4) Uani 1 1 d . . . H13 H 0.2445 0.4121 -0.4684 0.041 Uiso 1 1 calc R . . C14 C 0.3114(2) 0.30702(17) -0.34017(16) 0.0314(4) Uani 1 1 d . . . H14 H 0.2394 0.2550 -0.3717 0.038 Uiso 1 1 calc R . . C15 C 0.41484(18) 0.28994(15) -0.23607(14) 0.0237(3) Uani 1 1 d . . . H15 H 0.4136 0.2258 -0.1973 0.028 Uiso 1 1 calc R . . C16 C 0.51959(17) 0.36568(14) -0.18862(13) 0.0187(3) Uani 1 1 d . . . C17 C 0.76557(17) 0.24106(13) -0.20193(13) 0.0170(3) Uani 1 1 d . . . C18 C 0.68785(17) 0.15358(14) -0.25038(14) 0.0196(3) Uani 1 1 d . . . H18 H 0.6348 0.1124 -0.2068 0.024 Uiso 1 1 calc R . . C19 C 0.68675(19) 0.12545(15) -0.36261(14) 0.0234(4) Uani 1 1 d . . . H19 H 0.6307 0.0665 -0.3961 0.028 Uiso 1 1 calc R . . C20 C 0.76681(19) 0.18317(15) -0.42471(14) 0.0255(4) Uani 1 1 d . . . H20 H 0.7653 0.1646 -0.5015 0.031 Uiso 1 1 calc R . . C21 C 0.8496(2) 0.26821(15) -0.37548(14) 0.0242(4) Uani 1 1 d . . . H21 H 0.9079 0.3061 -0.4180 0.029 Uiso 1 1 calc R . . C22 C 0.84908(18) 0.29939(14) -0.26434(14) 0.0209(3) Uani 1 1 d . . . C23 C 0.9501(2) 0.38557(15) -0.20588(17) 0.0293(4) Uani 1 1 d . . . H23A H 0.8913 0.4316 -0.1662 0.035 Uiso 1 1 calc R . . H23B H 0.9849 0.4273 -0.2641 0.035 Uiso 1 1 calc R . . C24 C 1.0902(2) 0.34298(18) -0.11779(17) 0.0331(4) Uani 1 1 d . . . H24A H 1.1821 0.3576 -0.1466 0.040 Uiso 1 1 calc R . . H24B H 1.1001 0.3817 -0.0452 0.040 Uiso 1 1 calc R . . C25 C 1.08706(18) 0.22801(16) -0.09201(15) 0.0279(4) Uani 1 1 d . . . H25A H 1.1929 0.2022 -0.0730 0.033 Uiso 1 1 calc R . . H25B H 1.0333 0.1920 -0.1626 0.033 Uiso 1 1 calc R . . C26 C 1.01264(19) 0.19713(14) 0.00437(14) 0.0228(4) Uani 1 1 d . . . C27 C 0.92123(18) 0.22494(14) 0.23495(14) 0.0214(3) Uani 1 1 d . . . C28 C 1.05283(19) 0.28458(15) 0.31194(14) 0.0249(4) Uani 1 1 d . . . H28A H 1.0274 0.2954 0.3870 0.030 Uiso 1 1 calc R . . H28B H 1.1440 0.2397 0.3252 0.030 Uiso 1 1 calc R . . C29 C 1.0954(2) 0.39015(16) 0.26948(15) 0.0281(4) Uani 1 1 d . . . H29A H 1.1266 0.3790 0.1966 0.034 Uiso 1 1 calc R . . H29B H 1.1851 0.4168 0.3257 0.034 Uiso 1 1 calc R . . C30 C 0.9712(2) 0.47567(15) 0.24949(15) 0.0292(4) Uani 1 1 d . . . H30A H 1.0184 0.5419 0.2810 0.035 Uiso 1 1 calc R . . H30B H 0.9324 0.4851 0.1660 0.035 Uiso 1 1 calc R . . C31 C 0.8382(2) 0.45338(14) 0.30249(14) 0.0253(4) Uani 1 1 d . . . C32 C 0.8341(3) 0.49593(17) 0.40896(16) 0.0366(5) Uani 1 1 d . . . H32 H 0.9137 0.5405 0.4464 0.044 Uiso 1 1 calc R . . C33 C 0.7159(3) 0.47396(19) 0.46039(16) 0.0423(6) Uani 1 1 d . . . H33 H 0.7144 0.5034 0.5326 0.051 Uiso 1 1 calc R . . C34 C 0.5993(2) 0.40859(19) 0.40593(17) 0.0378(5) Uani 1 1 d . . . H34 H 0.5193 0.3917 0.4418 0.045 Uiso 1 1 calc R . . C35 C 0.6004(2) 0.36784(16) 0.29842(16) 0.0292(4) Uani 1 1 d . . . H35 H 0.5199 0.3241 0.2606 0.035 Uiso 1 1 calc R . . C36 C 0.71806(19) 0.39087(14) 0.24678(14) 0.0215(3) Uani 1 1 d . . . F1 F 0.58743(11) 0.54291(8) 0.11822(8) 0.0253(2) Uani 1 1 d . . . F2 F 0.40330(11) 0.42753(9) 0.09016(9) 0.0278(2) Uani 1 1 d . . . F3 F 1.12096(10) 0.21927(9) 0.10295(8) 0.0273(2) Uani 1 1 d . . . F4 F 0.99613(12) 0.09133(9) 0.00214(9) 0.0301(2) Uani 1 1 d . . . F5 F 0.96735(12) 0.12749(8) 0.21289(9) 0.0281(2) Uani 1 1 d . . . F6 F 0.81483(11) 0.20245(8) 0.29830(8) 0.0253(2) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0169(7) 0.0135(8) 0.0224(8) 0.0003(6) 0.0074(6) -0.0004(6) C2 0.0180(7) 0.0136(8) 0.0190(7) 0.0012(6) 0.0054(6) -0.0029(6) C3 0.0192(7) 0.0143(8) 0.0192(7) -0.0004(6) 0.0065(6) -0.0030(6) C4 0.0197(7) 0.0137(8) 0.0215(7) -0.0020(6) 0.0058(6) 0.0001(6) C5 0.0167(7) 0.0161(8) 0.0202(7) 0.0000(6) 0.0030(6) -0.0019(6) C6 0.0204(7) 0.0149(8) 0.0186(7) -0.0003(6) 0.0068(6) -0.0021(6) C7 0.0212(7) 0.0185(9) 0.0209(7) -0.0035(7) 0.0073(6) 0.0006(6) C8 0.0187(7) 0.0214(9) 0.0254(8) -0.0027(7) 0.0040(6) 0.0058(6) C9 0.0269(8) 0.0167(9) 0.0285(8) 0.0018(7) 0.0011(7) 0.0021(7) C10 0.0213(8) 0.0206(9) 0.0307(9) 0.0081(7) 0.0057(7) 0.0011(7) C11 0.0207(7) 0.0245(9) 0.0230(8) 0.0014(7) 0.0085(6) 0.0032(7) C12 0.0295(9) 0.0343(11) 0.0204(8) 0.0075(8) 0.0071(7) 0.0097(8) C13 0.0300(9) 0.0492(13) 0.0197(8) -0.0012(8) -0.0016(7) 0.0073(9) C14 0.0247(8) 0.0371(11) 0.0291(9) -0.0099(8) -0.0006(7) -0.0015(8) C15 0.0224(8) 0.0244(9) 0.0246(8) -0.0032(7) 0.0063(6) -0.0009(7) C16 0.0165(7) 0.0224(9) 0.0185(7) -0.0017(6) 0.0068(6) 0.0029(6) C17 0.0190(7) 0.0148(8) 0.0177(7) 0.0009(6) 0.0052(6) 0.0039(6) C18 0.0192(7) 0.0187(9) 0.0220(7) 0.0006(6) 0.0068(6) 0.0002(6) C19 0.0229(8) 0.0226(9) 0.0234(8) -0.0057(7) 0.0025(6) 0.0008(6) C20 0.0273(8) 0.0334(11) 0.0159(7) -0.0004(7) 0.0051(6) 0.0089(7) C21 0.0267(8) 0.0260(10) 0.0234(8) 0.0081(7) 0.0129(6) 0.0055(7) C22 0.0194(7) 0.0174(8) 0.0269(8) 0.0030(7) 0.0078(6) 0.0019(6) C23 0.0290(9) 0.0200(9) 0.0447(11) -0.0054(8) 0.0203(8) -0.0065(7) C24 0.0266(9) 0.0409(12) 0.0335(9) -0.0099(9) 0.0106(7) -0.0156(8) C25 0.0164(8) 0.0381(11) 0.0290(9) -0.0089(8) 0.0051(6) 0.0041(7) C26 0.0229(8) 0.0212(10) 0.0218(8) -0.0046(7) -0.0001(6) 0.0051(7) C27 0.0222(8) 0.0191(9) 0.0222(7) -0.0004(7) 0.0041(6) 0.0023(7) C28 0.0255(8) 0.0262(10) 0.0205(8) -0.0005(7) 0.0004(6) 0.0027(7) C29 0.0291(8) 0.0313(11) 0.0237(8) -0.0040(8) 0.0056(7) -0.0082(8) C30 0.0373(10) 0.0223(9) 0.0233(8) 0.0028(7) -0.0028(7) -0.0101(8) C31 0.0376(9) 0.0167(9) 0.0189(8) -0.0001(6) 0.0008(7) 0.0063(7) C32 0.0535(12) 0.0273(10) 0.0228(8) -0.0041(8) -0.0039(8) 0.0120(9) C33 0.0648(14) 0.0425(13) 0.0188(8) -0.0020(8) 0.0079(9) 0.0259(11) C34 0.0475(11) 0.0452(14) 0.0252(9) 0.0085(9) 0.0175(8) 0.0227(10) C35 0.0347(9) 0.0278(11) 0.0279(9) 0.0056(8) 0.0131(7) 0.0102(8) C36 0.0296(8) 0.0181(8) 0.0168(7) 0.0040(6) 0.0056(6) 0.0094(7) F1 0.0300(5) 0.0198(5) 0.0234(5) -0.0052(4) 0.0003(4) 0.0077(4) F2 0.0238(5) 0.0338(6) 0.0297(5) 0.0025(5) 0.0143(4) 0.0047(4) F3 0.0195(4) 0.0357(6) 0.0242(5) -0.0065(4) 0.0000(4) 0.0060(4) F4 0.0347(5) 0.0197(6) 0.0338(5) -0.0034(4) 0.0037(4) 0.0084(4) F5 0.0336(5) 0.0185(6) 0.0299(5) 0.0026(4) 0.0029(4) 0.0065(4) F6 0.0282(5) 0.0250(6) 0.0235(4) 0.0065(4) 0.0075(4) -0.0007(4) _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 C2 1.402(2) . ? C1 C6 1.419(2) . ? C1 C7 1.539(2) . ? C2 C3 1.414(2) . ? C2 C16 1.510(2) . ? C3 C4 1.398(2) . ? C3 C17 1.512(2) . ? C4 C5 1.414(2) . ? C4 C26 1.544(2) . ? C5 C6 1.408(2) . ? C5 C27 1.540(2) . ? C6 C36 1.516(2) . ? C7 F2 1.3794(19) . ? C7 F1 1.3858(19) . ? C7 C8 1.516(2) . ? C8 C9 1.532(2) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C10 1.537(2) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C10 C11 1.503(2) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 C12 1.395(2) . ? C11 C16 1.401(2) . ? C12 C13 1.386(3) . ? C12 H12 0.9500 . ? C13 C14 1.385(3) . ? C13 H13 0.9500 . ? C14 C15 1.396(2) . ? C14 H14 0.9500 . ? C15 C16 1.388(2) . ? C15 H15 0.9500 . ? C17 C18 1.384(2) . ? C17 C22 1.400(2) . ? C18 C19 1.393(2) . ? C18 H18 0.9500 . ? C19 C20 1.373(3) . ? C19 H19 0.9500 . ? C20 C21 1.381(3) . ? C20 H20 0.9500 . ? C21 C22 1.395(2) . ? C21 H21 0.9500 . ? C22 C23 1.506(2) . ? C23 C24 1.553(3) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 C25 1.515(3) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C26 1.520(2) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 F4 1.371(2) . ? C26 F3 1.3815(19) . ? C27 F5 1.368(2) . ? C27 F6 1.389(2) . ? C27 C28 1.535(2) . ? C28 C29 1.533(3) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C30 1.554(3) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 C31 1.514(3) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 C36 1.394(3) . ? C31 C32 1.399(3) . ? C32 C33 1.383(3) . ? C32 H32 0.9500 . ? C33 C34 1.391(4) . ? C33 H33 0.9500 . ? C34 C35 1.396(3) . ? C34 H34 0.9500 . ? C35 C36 1.383(2) . ? C35 H35 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 C2 C1 C6 119.23(14) . . ? C2 C1 C7 122.86(14) . . ? C6 C1 C7 117.90(13) . . ? C1 C2 C3 119.76(14) . . ? C1 C2 C16 123.63(14) . . ? C3 C2 C16 116.58(13) . . ? C4 C3 C2 120.59(14) . . ? C4 C3 C17 122.25(14) . . ? C2 C3 C17 117.14(14) . . ? C3 C4 C5 118.68(14) . . ? C3 C4 C26 119.79(14) . . ? C5 C4 C26 121.45(14) . . ? C6 C5 C4 120.04(15) . . ? C6 C5 C27 117.15(14) . . ? C4 C5 C27 122.77(14) . . ? C5 C6 C1 119.66(14) . . ? C5 C6 C36 118.09(14) . . ? C1 C6 C36 122.05(14) . . ? F2 C7 F1 105.50(12) . . ? F2 C7 C8 105.79(13) . . ? F1 C7 C8 104.84(14) . . ? F2 C7 C1 107.14(14) . . ? F1 C7 C1 106.94(12) . . ? C8 C7 C1 125.17(14) . . ? C7 C8 C9 116.69(13) . . ? C7 C8 H8A 108.1 . . ? C9 C8 H8A 108.1 . . ? C7 C8 H8B 108.1 . . ? C9 C8 H8B 108.1 . . ? H8A C8 H8B 107.3 . . ? C8 C9 C10 114.10(14) . . ? C8 C9 H9A 108.7 . . ? C10 C9 H9A 108.7 . . ? C8 C9 H9B 108.7 . . ? C10 C9 H9B 108.7 . . ? H9A C9 H9B 107.6 . . ? C11 C10 C9 107.64(13) . . ? C11 C10 H10A 110.2 . . ? C9 C10 H10A 110.2 . . ? C11 C10 H10B 110.2 . . ? C9 C10 H10B 110.2 . . ? H10A C10 H10B 108.5 . . ? C12 C11 C16 118.98(17) . . ? C12 C11 C10 119.89(17) . . ? C16 C11 C10 120.06(14) . . ? C13 C12 C11 121.08(18) . . ? C13 C12 H12 119.5 . . ? C11 C12 H12 119.5 . . ? C14 C13 C12 119.87(16) . . ? C14 C13 H13 120.1 . . ? C12 C13 H13 120.1 . . ? C13 C14 C15 119.63(18) . . ? C13 C14 H14 120.2 . . ? C15 C14 H14 120.2 . . ? C16 C15 C14 120.69(18) . . ? C16 C15 H15 119.7 . . ? C14 C15 H15 119.7 . . ? C15 C16 C11 119.74(15) . . ? C15 C16 C2 119.14(15) . . ? C11 C16 C2 121.08(15) . . ? C18 C17 C22 119.83(14) . . ? C18 C17 C3 120.58(14) . . ? C22 C17 C3 119.52(15) . . ? C17 C18 C19 120.53(15) . . ? C17 C18 H18 119.7 . . ? C19 C18 H18 119.7 . . ? C20 C19 C18 119.84(16) . . ? C20 C19 H19 120.1 . . ? C18 C19 H19 120.1 . . ? C19 C20 C21 120.00(15) . . ? C19 C20 H20 120.0 . . ? C21 C20 H20 120.0 . . ? C20 C21 C22 121.10(16) . . ? C20 C21 H21 119.4 . . ? C22 C21 H21 119.4 . . ? C21 C22 C17 118.62(16) . . ? C21 C22 C23 121.51(15) . . ? C17 C22 C23 119.45(15) . . ? C22 C23 C24 111.72(16) . . ? C22 C23 H23A 109.3 . . ? C24 C23 H23A 109.3 . . ? C22 C23 H23B 109.3 . . ? C24 C23 H23B 109.3 . . ? H23A C23 H23B 107.9 . . ? C25 C24 C23 115.71(15) . . ? C25 C24 H24A 108.4 . . ? C23 C24 H24A 108.4 . . ? C25 C24 H24B 108.4 . . ? C23 C24 H24B 108.4 . . ? H24A C24 H24B 107.4 . . ? C24 C25 C26 116.37(15) . . ? C24 C25 H25A 108.2 . . ? C26 C25 H25A 108.2 . . ? C24 C25 H25B 108.2 . . ? C26 C25 H25B 108.2 . . ? H25A C25 H25B 107.3 . . ? F4 C26 F3 105.95(13) . . ? F4 C26 C25 108.11(14) . . ? F3 C26 C25 104.26(14) . . ? F4 C26 C4 110.10(14) . . ? F3 C26 C4 107.63(13) . . ? C25 C26 C4 119.83(15) . . ? F5 C27 F6 101.29(13) . . ? F5 C27 C28 110.29(13) . . ? F6 C27 C28 108.35(13) . . ? F5 C27 C5 109.57(13) . . ? F6 C27 C5 107.21(12) . . ? C28 C27 C5 118.65(14) . . ? C29 C28 C27 117.64(14) . . ? C29 C28 H28A 107.9 . . ? C27 C28 H28A 107.9 . . ? C29 C28 H28B 107.9 . . ? C27 C28 H28B 107.9 . . ? H28A C28 H28B 107.2 . . ? C28 C29 C30 116.87(15) . . ? C28 C29 H29A 108.1 . . ? C30 C29 H29A 108.1 . . ? C28 C29 H29B 108.1 . . ? C30 C29 H29B 108.1 . . ? H29A C29 H29B 107.3 . . ? C31 C30 C29 114.75(15) . . ? C31 C30 H30A 108.6 . . ? C29 C30 H30A 108.6 . . ? C31 C30 H30B 108.6 . . ? C29 C30 H30B 108.6 . . ? H30A C30 H30B 107.6 . . ? C36 C31 C32 118.87(18) . . ? C36 C31 C30 121.07(15) . . ? C32 C31 C30 120.06(18) . . ? C33 C32 C31 120.9(2) . . ? C33 C32 H32 119.5 . . ? C31 C32 H32 119.5 . . ? C32 C33 C34 119.73(18) . . ? C32 C33 H33 120.1 . . ? C34 C33 H33 120.1 . . ? C33 C34 C35 119.78(19) . . ? C33 C34 H34 120.1 . . ? C35 C34 H34 120.1 . . ? C36 C35 C34 120.3(2) . . ? C36 C35 H35 119.9 . . ? C34 C35 H35 119.9 . . ? C35 C36 C31 120.35(16) . . ? C35 C36 C6 121.61(17) . . ? C31 C36 C6 118.03(15) . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 67.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.247 _refine_diff_density_min -0.132 _refine_diff_density_rms 0.034