data_bur31 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C24 H29 F' _chemical_formula_sum 'C24 H29 F' _chemical_formula_weight 336.47 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1 ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.9899(9) _cell_length_b 10.4965(10) _cell_length_c 11.5357(11) _cell_angle_alpha 67.726(5) _cell_angle_beta 72.898(5) _cell_angle_gamma 88.678(5) _cell_volume 957.95(16) _cell_formula_units_Z 2 _cell_measurement_temperature 190(2) _cell_measurement_reflns_used 2045 _cell_measurement_theta_min 1.0 _cell_measurement_theta_max 25.0 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.27 _exptl_crystal_size_mid 0.27 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.166 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 364 _exptl_absorpt_coefficient_mu 0.072 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.9808 _exptl_absorpt_correction_T_max 0.9885 _exptl_absorpt_process_details 'HKL Scalepack (Otwinowski & Minor, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 190(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method 'CCD phi and omega scans' _diffrn_detector_area_resol_mean 9 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 16136 _diffrn_reflns_av_R_equivalents 0.0243 _diffrn_reflns_av_sigmaI/netI 0.0404 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 3.0 _diffrn_reflns_theta_max 25.0 _reflns_number_total 3373 _reflns_number_gt 2339 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor, 1997)' _computing_data_reduction 'HKL Denzo, Scalepack (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXTL 5.1 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXTL 5.1 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL 5.1 (Sheldrick, 1997)' _computing_publication_material 'SHELXTL 5.1 (Sheldrick, 1997)' _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. Four low angle reflections were omitted from the final cycles of refinement due to beam-stop shadow effects. ; _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^)+(0.0582P)^2^+0.1366P] 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 riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3373 _refine_ls_number_parameters 227 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0746 _refine_ls_R_factor_gt 0.0460 _refine_ls_wR_factor_ref 0.1263 _refine_ls_wR_factor_gt 0.1103 _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_restrained_S_all 1.034 _refine_ls_shift/su_max 0.005 _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 C1 C 0.93813(19) -0.06389(18) 0.86636(16) 0.0494(4) Uani 1 1 d . . . H1 H 0.9774 -0.0921 0.9394 0.059 Uiso 1 1 calc R . . C2 C 0.9104(2) 0.06849(17) 0.80958(16) 0.0467(4) Uani 1 1 d . . . F2 F 0.94066(13) 0.16445(11) 0.85538(10) 0.0669(3) Uani 1 1 d . . . C3 C 0.85021(18) 0.11221(16) 0.70537(15) 0.0413(4) Uani 1 1 d . . . H3 H 0.8292 0.2060 0.6703 0.050 Uiso 1 1 calc R . . C4 C 0.81973(16) 0.02308(15) 0.65071(14) 0.0348(4) Uani 1 1 d . . . C4A C 0.85095(16) -0.11918(15) 0.70491(14) 0.0360(4) Uani 1 1 d . . . C4B C 0.83175(17) -0.22655(15) 0.65565(15) 0.0387(4) Uani 1 1 d . . . C5 C 0.7860(2) -0.20596(16) 0.54333(16) 0.0466(4) Uani 1 1 d . . . H5 H 0.7616 -0.1165 0.4957 0.056 Uiso 1 1 calc R . . C6 C 0.7752(2) -0.30919(17) 0.49978(18) 0.0541(5) Uani 1 1 d . . . H6 H 0.7439 -0.2897 0.4235 0.065 Uiso 1 1 calc R . . C7 C 0.8093(2) -0.44137(18) 0.5657(2) 0.0595(5) Uani 1 1 d . . . H7 H 0.8023 -0.5125 0.5350 0.071 Uiso 1 1 calc R . . C8 C 0.8532(2) -0.46766(18) 0.6755(2) 0.0596(5) Uani 1 1 d . . . H8 H 0.8759 -0.5584 0.7215 0.072 Uiso 1 1 calc R . . C8A C 0.86585(18) -0.36415(16) 0.72248(17) 0.0467(4) Uani 1 1 d . . . C9 C 0.9160(2) -0.39642(18) 0.83568(19) 0.0575(5) Uani 1 1 d . . . H9 H 0.9345 -0.4889 0.8811 0.069 Uiso 1 1 calc R . . C10 C 0.9375(2) -0.29931(18) 0.87926(18) 0.0527(5) Uani 1 1 d . . . H10 H 0.9731 -0.3237 0.9540 0.063 Uiso 1 1 calc R . . C10A C 0.90812(17) -0.15947(16) 0.81582(15) 0.0420(4) Uani 1 1 d . . . C11 C 0.75502(17) 0.08441(14) 0.53529(14) 0.0341(4) Uani 1 1 d . . . H11A H 0.6544 0.0304 0.5580 0.041 Uiso 1 1 calc R . . H11B H 0.8281 0.0712 0.4586 0.041 Uiso 1 1 calc R . . C12 C 0.72753(18) 0.23681(14) 0.49281(14) 0.0366(4) Uani 1 1 d . . . H12A H 0.6507 0.2515 0.5670 0.044 Uiso 1 1 calc R . . H12B H 0.8268 0.2927 0.4702 0.044 Uiso 1 1 calc R . . C13 C 0.66712(18) 0.28508(15) 0.37454(14) 0.0394(4) Uani 1 1 d . . . H13A H 0.5648 0.2325 0.3996 0.047 Uiso 1 1 calc R . . H13B H 0.7406 0.2634 0.3032 0.047 Uiso 1 1 calc R . . C14 C 0.64757(19) 0.43938(15) 0.32173(15) 0.0418(4) Uani 1 1 d . . . H14A H 0.5719 0.4610 0.3921 0.050 Uiso 1 1 calc R . . H14B H 0.7492 0.4923 0.2981 0.050 Uiso 1 1 calc R . . C15 C 0.5905(2) 0.48565(15) 0.20148(15) 0.0419(4) Uani 1 1 d . . . H15A H 0.6685 0.4668 0.1305 0.050 Uiso 1 1 calc R . . H15B H 0.4916 0.4290 0.2245 0.050 Uiso 1 1 calc R . . C16 C 0.56268(19) 0.63703(15) 0.14878(15) 0.0416(4) Uani 1 1 d . . . H16A H 0.6623 0.6944 0.1217 0.050 Uiso 1 1 calc R . . H16B H 0.4873 0.6573 0.2202 0.050 Uiso 1 1 calc R . . C17 C 0.49989(19) 0.67735(15) 0.03216(15) 0.0407(4) Uani 1 1 d . . . H17A H 0.5762 0.6575 -0.0390 0.049 Uiso 1 1 calc R . . H17B H 0.4015 0.6182 0.0594 0.049 Uiso 1 1 calc R . . C18 C 0.46801(18) 0.82771(15) -0.02288(15) 0.0391(4) Uani 1 1 d . . . H18A H 0.3942 0.8490 0.0486 0.047 Uiso 1 1 calc R . . H18B H 0.5670 0.8873 -0.0537 0.047 Uiso 1 1 calc R . . C19 C 0.4001(2) 0.86261(16) -0.13596(16) 0.0440(4) Uani 1 1 d . . . H19A H 0.4737 0.8404 -0.2069 0.053 Uiso 1 1 calc R . . H19B H 0.3010 0.8031 -0.1047 0.053 Uiso 1 1 calc R . . C20 C 0.3683(2) 1.01256(17) -0.19297(17) 0.0525(4) Uani 1 1 d . . . H20A H 0.3269 1.0276 -0.2663 0.079 Uiso 1 1 calc R . . H20B H 0.4658 1.0726 -0.2248 0.079 Uiso 1 1 calc R . . H20C H 0.2916 1.0345 -0.1247 0.079 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0474(10) 0.0632(11) 0.0414(9) -0.0164(9) -0.0246(8) 0.0088(8) C2 0.0532(10) 0.0512(10) 0.0451(10) -0.0217(8) -0.0246(8) 0.0034(8) F2 0.0897(8) 0.0702(7) 0.0648(7) -0.0350(6) -0.0466(6) 0.0080(6) C3 0.0475(9) 0.0396(9) 0.0398(9) -0.0149(7) -0.0187(7) 0.0048(7) C4 0.0329(8) 0.0375(8) 0.0319(8) -0.0116(7) -0.0095(6) 0.0031(6) C4A 0.0303(8) 0.0387(8) 0.0340(8) -0.0105(7) -0.0077(6) 0.0039(6) C4B 0.0321(8) 0.0362(8) 0.0408(9) -0.0113(7) -0.0064(7) 0.0051(6) C5 0.0573(10) 0.0364(9) 0.0464(10) -0.0168(7) -0.0154(8) 0.0050(7) C6 0.0640(11) 0.0454(10) 0.0544(11) -0.0244(9) -0.0135(9) 0.0032(8) C7 0.0627(12) 0.0432(10) 0.0709(13) -0.0291(10) -0.0091(10) 0.0046(9) C8 0.0564(11) 0.0340(9) 0.0757(14) -0.0170(9) -0.0084(10) 0.0102(8) C8A 0.0386(9) 0.0374(9) 0.0533(10) -0.0114(8) -0.0077(8) 0.0096(7) C9 0.0527(11) 0.0420(10) 0.0624(12) -0.0045(9) -0.0179(9) 0.0178(8) C10 0.0471(10) 0.0557(11) 0.0479(10) -0.0072(9) -0.0219(8) 0.0148(8) C10A 0.0350(9) 0.0467(9) 0.0391(9) -0.0106(8) -0.0125(7) 0.0084(7) C11 0.0391(8) 0.0336(8) 0.0311(8) -0.0122(6) -0.0132(6) 0.0032(6) C12 0.0431(9) 0.0346(8) 0.0331(8) -0.0127(7) -0.0138(7) 0.0043(6) C13 0.0480(9) 0.0357(8) 0.0367(9) -0.0132(7) -0.0176(7) 0.0059(7) C14 0.0537(10) 0.0362(8) 0.0378(9) -0.0134(7) -0.0189(8) 0.0068(7) C15 0.0534(10) 0.0362(8) 0.0363(9) -0.0124(7) -0.0164(7) 0.0072(7) C16 0.0531(10) 0.0359(8) 0.0371(9) -0.0123(7) -0.0182(7) 0.0044(7) C17 0.0478(9) 0.0362(8) 0.0380(8) -0.0127(7) -0.0154(7) 0.0034(7) C18 0.0455(9) 0.0362(8) 0.0371(8) -0.0140(7) -0.0154(7) 0.0054(7) C19 0.0529(10) 0.0406(9) 0.0402(9) -0.0128(7) -0.0208(8) 0.0059(7) C20 0.0611(11) 0.0465(10) 0.0484(10) -0.0115(8) -0.0243(9) 0.0106(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 C1 C2 1.346(2) . yes C1 C10A 1.403(2) . yes C1 H1 0.9500 . ? C2 F2 1.3670(17) . yes C2 C3 1.379(2) . yes C3 C4 1.381(2) . yes C3 H3 0.9500 . ? C4 C4A 1.441(2) . yes C4 C11 1.521(2) . yes C4A C10A 1.431(2) . yes C4A C4B 1.475(2) . yes C4B C5 1.411(2) . yes C4B C8A 1.431(2) . yes C5 C6 1.372(2) . yes C5 H5 0.9500 . ? C6 C7 1.384(3) . yes C6 H6 0.9500 . ? C7 C8 1.364(3) . yes C7 H7 0.9500 . ? C8 C8A 1.405(2) . yes C8 H8 0.9500 . ? C8A C9 1.424(3) . yes C9 C10 1.336(3) . yes C9 H9 0.9500 . ? C10 C10A 1.429(2) . yes C10 H10 0.9500 . ? C11 C12 1.523(2) . yes C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 C13 1.521(2) . yes C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.525(2) . yes C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C15 1.523(2) . yes C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C16 1.515(2) . yes C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C17 1.520(2) . yes C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 C18 1.517(2) . yes C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 C19 1.518(2) . yes C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C19 C20 1.516(2) . yes C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? 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 C10A 118.84(15) . . yes C2 C1 H1 120.6 . . ? C10A C1 H1 120.6 . . ? C1 C2 F2 120.18(15) . . yes C1 C2 C3 122.07(15) . . yes F2 C2 C3 117.74(15) . . yes C2 C3 C4 121.64(15) . . yes C2 C3 H3 119.2 . . ? C4 C3 H3 119.2 . . ? C3 C4 C4A 118.90(14) . . yes C3 C4 C11 116.52(13) . . yes C4A C4 C11 124.57(13) . . yes C10A C4A C4 116.85(13) . . yes C10A C4A C4B 116.98(14) . . yes C4 C4A C4B 126.16(14) . . yes C5 C4B C8A 115.18(14) . . yes C5 C4B C4A 125.71(14) . . yes C8A C4B C4A 119.08(15) . . yes C6 C5 C4B 123.02(16) . . yes C6 C5 H5 118.5 . . ? C4B C5 H5 118.5 . . ? C5 C6 C7 120.80(19) . . yes C5 C6 H6 119.6 . . ? C7 C6 H6 119.6 . . ? C8 C7 C6 118.79(17) . . yes C8 C7 H7 120.6 . . ? C6 C7 H7 120.6 . . ? C7 C8 C8A 121.83(17) . . yes C7 C8 H8 119.1 . . ? C8A C8 H8 119.1 . . ? C8 C8A C9 119.49(16) . . yes C8 C8A C4B 120.38(17) . . yes C9 C8A C4B 120.12(15) . . yes C10 C9 C8A 121.32(16) . . yes C10 C9 H9 119.3 . . ? C8A C9 H9 119.3 . . ? C9 C10 C10A 121.39(17) . . yes C9 C10 H10 119.3 . . ? C10A C10 H10 119.3 . . ? C1 C10A C10 117.35(16) . . yes C1 C10A C4A 121.63(15) . . yes C10 C10A C4A 121.03(15) . . yes C4 C11 C12 117.08(12) . . yes C4 C11 H11A 108.0 . . ? C12 C11 H11A 108.0 . . ? C4 C11 H11B 108.0 . . ? C12 C11 H11B 108.0 . . ? H11A C11 H11B 107.3 . . ? C13 C12 C11 111.44(12) . . yes C13 C12 H12A 109.3 . . ? C11 C12 H12A 109.3 . . ? C13 C12 H12B 109.3 . . ? C11 C12 H12B 109.3 . . ? H12A C12 H12B 108.0 . . ? C12 C13 C14 113.86(12) . . yes C12 C13 H13A 108.8 . . ? C14 C13 H13A 108.8 . . ? C12 C13 H13B 108.8 . . ? C14 C13 H13B 108.8 . . ? H13A C13 H13B 107.7 . . ? C15 C14 C13 112.81(12) . . yes C15 C14 H14A 109.0 . . ? C13 C14 H14A 109.0 . . ? C15 C14 H14B 109.0 . . ? C13 C14 H14B 109.0 . . ? H14A C14 H14B 107.8 . . ? C16 C15 C14 114.80(12) . . yes C16 C15 H15A 108.6 . . ? C14 C15 H15A 108.6 . . ? C16 C15 H15B 108.6 . . ? C14 C15 H15B 108.6 . . ? H15A C15 H15B 107.5 . . ? C15 C16 C17 113.01(13) . . yes C15 C16 H16A 109.0 . . ? C17 C16 H16A 109.0 . . ? C15 C16 H16B 109.0 . . ? C17 C16 H16B 109.0 . . ? H16A C16 H16B 107.8 . . ? C18 C17 C16 114.93(13) . . yes C18 C17 H17A 108.5 . . ? C16 C17 H17A 108.5 . . ? C18 C17 H17B 108.5 . . ? C16 C17 H17B 108.5 . . ? H17A C17 H17B 107.5 . . ? C19 C18 C17 113.32(13) . . yes C19 C18 H18A 108.9 . . ? C17 C18 H18A 108.9 . . ? C19 C18 H18B 108.9 . . ? C17 C18 H18B 108.9 . . ? H18A C18 H18B 107.7 . . ? C20 C19 C18 114.19(13) . . yes C20 C19 H19A 108.7 . . ? C18 C19 H19A 108.7 . . ? C20 C19 H19B 108.7 . . ? C18 C19 H19B 108.7 . . ? H19A C19 H19B 107.6 . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C10A C1 C2 F2 -179.02(14) . . . . ? C10A C1 C2 C3 1.5(2) . . . . ? C1 C2 C3 C4 -2.1(3) . . . . ? F2 C2 C3 C4 178.38(14) . . . . ? C2 C3 C4 C4A 0.4(2) . . . . ? C2 C3 C4 C11 -179.41(13) . . . . ? C3 C4 C4A C10A 1.75(19) . . . . ? C11 C4 C4A C10A -178.48(12) . . . . ? C3 C4 C4A C4B -177.28(14) . . . . ? C11 C4 C4A C4B 2.5(2) . . . . ? C10A C4A C4B C5 -176.04(14) . . . . ? C4 C4A C4B C5 3.0(2) . . . . ? C10A C4A C4B C8A 1.93(19) . . . . ? C4 C4A C4B C8A -179.04(13) . . . . ? C8A C4B C5 C6 -0.3(2) . . . . ? C4A C4B C5 C6 177.75(15) . . . . ? C4B C5 C6 C7 0.1(3) . . . . ? C5 C6 C7 C8 0.4(3) . . . . ? C6 C7 C8 C8A -0.5(3) . . . . ? C7 C8 C8A C9 -178.42(16) . . . . ? C7 C8 C8A C4B 0.3(2) . . . . ? C5 C4B C8A C8 0.1(2) . . . . ? C4A C4B C8A C8 -178.07(14) . . . . ? C5 C4B C8A C9 178.83(14) . . . . ? C4A C4B C8A C9 0.6(2) . . . . ? C8 C8A C9 C10 176.39(16) . . . . ? C4B C8A C9 C10 -2.3(2) . . . . ? C8A C9 C10 C10A 1.3(3) . . . . ? C2 C1 C10A C10 -179.41(15) . . . . ? C2 C1 C10A C4A 0.8(2) . . . . ? C9 C10 C10A C1 -178.28(16) . . . . ? C9 C10 C10A C4A 1.5(2) . . . . ? C4 C4A C10A C1 -2.4(2) . . . . ? C4B C4A C10A C1 176.74(14) . . . . ? C4 C4A C10A C10 177.86(13) . . . . ? C4B C4A C10A C10 -3.0(2) . . . . ? C3 C4 C11 C12 -1.02(19) . . . . ? C4A C4 C11 C12 179.20(13) . . . . ? C4 C11 C12 C13 178.45(12) . . . . ? C11 C12 C13 C14 -176.17(12) . . . . ? C12 C13 C14 C15 178.70(13) . . . . ? C13 C14 C15 C16 177.54(13) . . . . ? C14 C15 C16 C17 -177.78(13) . . . . ? C15 C16 C17 C18 179.18(13) . . . . ? C16 C17 C18 C19 -177.96(13) . . . . ? C17 C18 C19 C20 -179.65(13) . . . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.137 _refine_diff_density_min -0.155 _refine_diff_density_rms 0.030