This journal is © The Royal Society of Chemistry 2000 # CIF produced by WinGX routine CIF_UPDATE # Created on 1999-10-14 at 16:15:15 # Using CIFtbx version 2.6.2 16 Jun 1998 # Dictionary name : cif_core.dic # Dictionary vers : 2.1beta3 # Request file : c:\wingx\files\archive.dat # CIF files read : xs19 dreduc struct psi_scan data_xs19 _audit_creation_date 1999-10-14T16:15:15-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.1beta3 _audit_conform_dict_location ftp://ftp.iucr.org/cifdics/cif_core2.1beta.dic _publ_requested_category FO #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ? ; _chemical_formula_structural 'C26 H20 O6' _chemical_formula_sum 'C26 H24 O6' _chemical_formula_weight 432.45 #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P b c a' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 18.582(5) _cell_length_b 10.594(4) _cell_length_c 22.431(8) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 4416(3) _cell_formula_units_Z 8 _cell_measurement_temperature 291(2) _cell_measurement_reflns_used 25 _cell_measurement_theta_min 6.4 _cell_measurement_theta_max 11.5 _cell_measurement_wavelength 0.71069 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description prism _exptl_crystal_colour COLOURLESS _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.13 _exptl_crystal_density_diffrn 1.301 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1824 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 0.092 _exptl_absorpt_factor_muR 0.015 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details ; North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351 Number of psi-scan sets used was 3 Theta correction was applied. Averaged transmission function was used. No Fourier smoothing was applied. ; _exptl_absorpt_correction_T_min 0.9858 _exptl_absorpt_correction_T_max 0.9886 _exptl_absorpt_correction_T_ave 0.9534 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 291(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Enraf Nonius CAD4' _diffrn_measurement_method 'non-profiled omega/2theta scans' _diffrn_standards_number 2 _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 0 _diffrn_standards_decay_corr_max 1.066 _diffrn_standards_decay_corr_min 0.942 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -1 -5 -3 -1 -5 3 _diffrn_reflns_number 3877 _diffrn_reflns_av_R_equivalents 0 _diffrn_reflns_av_sigmaI/netI 0.6006 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.82 _diffrn_reflns_theta_max 24.97 _diffrn_reflns_theta_full 24.97 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _reflns_number_total 3877 _reflns_number_gt 753 _reflns_threshold_expression >2sigma(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection 'CAD4/PC (Enraf Nonius, 1992)' _computing_cell_refinement 'CAD4/PC (Enraf Nonius, 1992)' _computing_data_reduction 'XCAD4 (Harms, 1996)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _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 _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_number_reflns 3877 _refine_ls_number_parameters 369 _refine_ls_number_restraints 12 _refine_ls_R_factor_all 0.3221 _refine_ls_R_factor_gt 0.0656 _refine_ls_wR_factor_ref 0.0722 _refine_ls_wR_factor_gt 0.0515 _refine_ls_goodness_of_fit_ref 0.637 _refine_ls_restrained_S_all 0.637 _refine_ls_shift/su_max 0.282 _refine_ls_shift/su_mean 0.041 _refine_diff_density_max 0.237 _refine_diff_density_min -0.216 _refine_diff_density_rms 0.049 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 O1 O 0.4303(2) 0.2453(4) 0.46130(18) 0.0650(15) Uani 1 1 d . . . O2 O 0.1509(3) 0.1047(4) 0.50559(17) 0.0622(15) Uani 1 1 d . . . O3 O 0.0703(2) 0.4274(5) 0.36170(18) 0.100(2) Uani 1 1 d . . . O4 O 0.14782(19) 0.4660(4) 0.2898(2) 0.0655(14) Uani 1 1 d . . . O5 O 0.2931(2) 0.5823(4) 0.32035(18) 0.0604(15) Uani 1 1 d . . . O6 O 0.3044(2) 0.4266(3) 0.25402(17) 0.0535(13) Uani 1 1 d . . . C1 C 0.4863(6) 0.2073(11) 0.5005(5) 0.099(4) Uani 1 1 d . . . H1A H 0.495(6) 0.239(10) 0.527(4) 0.17(2) Uiso 1 1 d . . . H1B H 0.539(3) 0.258(6) 0.482(3) 0.17(2) Uiso 1 1 d . . . H1C H 0.480(5) 0.124(6) 0.523(3) 0.17(2) Uiso 1 1 d . . . C2 C 0.1325(6) 0.0092(10) 0.5474(5) 0.091(4) Uani 1 1 d . . . H2A H 0.157(4) -0.053(6) 0.540(3) 0.101(15) Uiso 1 1 d . . . H2B H 0.078(2) -0.008(5) 0.550(2) 0.101(15) Uiso 1 1 d . . . H2C H 0.151(4) 0.021(8) 0.579(2) 0.101(15) Uiso 1 1 d . . . C3 C 0.3056(4) 0.2546(6) 0.4415(2) 0.0396(18) Uani 1 1 d . . . C4 C 0.2362(4) 0.2268(6) 0.4551(3) 0.040(2) Uani 1 1 d . . . C5 C 0.2216(4) 0.1333(6) 0.4975(3) 0.051(2) Uani 1 1 d . . . C6 C 0.2765(5) 0.0812(7) 0.5294(3) 0.058(3) Uani 1 1 d . . . H6 H 0.2762(19) 0.026(3) 0.5588(15) 0.002(10) Uiso 1 1 d . . . C7 C 0.3482(4) 0.1138(7) 0.5184(3) 0.059(2) Uani 1 1 d . . . H7 H 0.384(2) 0.066(3) 0.5421(14) 0.002(10) Uiso 1 1 d . . . C8 C 0.3624(4) 0.2031(6) 0.4748(3) 0.051(2) Uani 1 1 d . . . C9 C 0.3265(4) 0.3504(6) 0.3941(3) 0.041(2) Uani 1 1 d . . . H9A H 0.369(2) 0.320(4) 0.3681(17) 0.029(9) Uiso 1 1 d . . . H9B H 0.333(2) 0.432(3) 0.4111(17) 0.029(9) Uiso 1 1 d . . . C10 C 0.2641(3) 0.3692(6) 0.3492(2) 0.0323(19) Uani 1 1 d U . . H10 H 0.265(2) 0.287(3) 0.3293(15) 0.012(12) Uiso 1 1 d U . . C11 C 0.1947(4) 0.3973(6) 0.3827(3) 0.046(2) Uani 1 1 d U . . H11 H 0.208(2) 0.460(3) 0.4008(17) 0.002(13) Uiso 1 1 d U . . C12 C 0.1746(4) 0.2889(7) 0.4244(3) 0.051(2) Uani 1 1 d . . . H12A H 0.133(2) 0.303(4) 0.4453(18) 0.029(9) Uiso 1 1 d . . . H12B H 0.146(2) 0.228(4) 0.4028(17) 0.029(9) Uiso 1 1 d . . . C13 C 0.1309(4) 0.4285(7) 0.3440(3) 0.061(2) Uani 1 1 d . . . C14 C 0.0910(4) 0.4924(8) 0.2486(3) 0.054(2) Uani 1 1 d . . . C15 C 0.0739(5) 0.6144(8) 0.2389(3) 0.073(3) Uani 1 1 d . . . H15 H 0.097(3) 0.689(4) 0.257(2) 0.074(10) Uiso 1 1 d . . . C16 C 0.0240(5) 0.6400(7) 0.1953(4) 0.075(3) Uani 1 1 d . . . H16 H 0.016(3) 0.727(5) 0.187(2) 0.074(10) Uiso 1 1 d . . . C17 C -0.0065(3) 0.5448(8) 0.1618(3) 0.052(2) Uani 1 1 d . . . H17 H -0.047(2) 0.559(4) 0.1353(19) 0.074(10) Uiso 1 1 d . . . C18 C 0.0131(4) 0.4221(8) 0.1740(3) 0.056(2) Uani 1 1 d . . . H18 H -0.013(3) 0.355(5) 0.150(2) 0.074(10) Uiso 1 1 d . . . C19 C 0.0627(4) 0.3927(7) 0.2162(3) 0.056(2) Uani 1 1 d . . . H19 H 0.084(3) 0.316(4) 0.228(2) 0.074(10) Uiso 1 1 d . . . C20 C 0.2864(3) 0.4744(6) 0.3082(3) 0.046(2) Uani 1 1 d . . . C21 C 0.3250(4) 0.5156(6) 0.2097(3) 0.0419(19) Uani 1 1 d . . . C22 C 0.3931(4) 0.5079(6) 0.1868(3) 0.049(2) Uani 1 1 d . . . H22 H 0.428(2) 0.456(4) 0.2138(18) 0.061(9) Uiso 1 1 d . . . C23 C 0.4122(3) 0.5863(7) 0.1403(3) 0.053(2) Uani 1 1 d . . . H23 H 0.468(2) 0.572(5) 0.1330(18) 0.061(9) Uiso 1 1 d . . . C24 C 0.3638(5) 0.6737(7) 0.1198(3) 0.065(3) Uani 1 1 d . . . H24 H 0.374(3) 0.702(5) 0.0845(19) 0.061(9) Uiso 1 1 d . . . C25 C 0.2950(4) 0.6759(7) 0.1412(3) 0.056(2) Uani 1 1 d . . . H25 H 0.260(3) 0.741(4) 0.125(2) 0.061(9) Uiso 1 1 d . . . C26 C 0.2744(3) 0.5996(8) 0.1880(3) 0.057(2) Uani 1 1 d . . . H26 H 0.229(2) 0.606(5) 0.2050(19) 0.061(9) Uiso 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 O1 0.039(3) 0.090(4) 0.065(3) 0.014(3) -0.010(3) 0.011(4) O2 0.083(4) 0.037(3) 0.066(3) 0.006(3) 0.044(3) -0.013(3) O3 0.056(3) 0.189(5) 0.056(3) 0.026(4) 0.002(3) 0.035(5) O4 0.052(3) 0.088(4) 0.057(3) 0.017(3) -0.004(3) 0.004(3) O5 0.083(4) 0.044(3) 0.054(3) -0.005(3) -0.002(2) -0.009(3) O6 0.087(3) 0.043(3) 0.030(3) 0.013(3) 0.013(3) 0.002(3) C1 0.048(6) 0.135(10) 0.115(9) 0.047(8) -0.039(6) 0.012(8) C2 0.112(10) 0.073(7) 0.090(7) 0.008(8) 0.054(8) -0.038(8) C3 0.074(6) 0.034(4) 0.011(4) -0.003(3) 0.000(4) 0.009(5) C4 0.055(6) 0.028(5) 0.039(5) -0.023(4) 0.012(4) 0.008(5) C5 0.073(7) 0.040(5) 0.039(5) 0.017(4) 0.040(5) -0.010(5) C6 0.093(7) 0.055(6) 0.026(5) 0.020(4) 0.002(5) 0.025(6) C7 0.032(5) 0.068(7) 0.077(6) 0.007(5) -0.008(5) 0.039(5) C8 0.076(7) 0.041(5) 0.036(5) 0.004(4) -0.005(5) 0.007(5) C9 0.035(5) 0.039(4) 0.049(5) -0.004(4) -0.009(4) -0.004(5) C10 0.049(5) 0.024(4) 0.024(4) -0.018(4) 0.014(4) 0.004(4) C11 0.050(5) 0.030(5) 0.057(6) -0.006(4) -0.007(5) 0.005(5) C12 0.031(5) 0.049(5) 0.073(7) 0.006(4) 0.020(4) -0.016(5) C13 0.044(5) 0.089(6) 0.050(5) 0.023(5) 0.010(5) 0.029(6) C14 0.042(6) 0.077(6) 0.042(5) 0.012(6) 0.006(4) 0.001(5) C15 0.082(7) 0.072(7) 0.065(6) -0.006(6) -0.015(5) -0.008(6) C16 0.080(6) 0.055(6) 0.090(7) -0.008(6) -0.016(5) 0.014(6) C17 0.035(5) 0.071(7) 0.050(5) 0.005(5) -0.013(4) 0.011(5) C18 0.057(6) 0.071(7) 0.041(5) -0.012(5) -0.006(4) -0.010(5) C19 0.059(6) 0.062(6) 0.047(5) -0.013(5) 0.015(4) 0.016(5) C20 0.039(5) 0.045(5) 0.055(5) 0.005(5) -0.007(4) -0.011(5) C21 0.040(4) 0.037(5) 0.049(5) -0.003(4) 0.011(4) -0.005(4) C22 0.050(5) 0.045(5) 0.051(5) 0.012(4) -0.012(4) 0.004(4) C23 0.056(5) 0.038(5) 0.065(5) -0.005(4) -0.003(5) 0.007(5) C24 0.102(7) 0.058(6) 0.034(5) 0.005(4) 0.028(5) -0.021(6) C25 0.078(7) 0.051(6) 0.038(5) 0.014(4) -0.008(4) 0.003(5) C26 0.049(6) 0.067(6) 0.056(6) -0.004(5) 0.008(4) 0.012(6) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _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 O1 C8 1.373(7) . ? O1 C1 1.421(9) . ? O2 C5 1.360(6) . ? O2 C2 1.422(10) . ? O3 C13 1.194(6) . ? O4 C13 1.318(6) . ? O4 C14 1.431(7) . ? O5 C20 1.182(6) . ? O6 C20 1.358(6) . ? O6 C21 1.423(6) . ? C1 H1A 0.71(8) . ? C1 H1B 1.18(6) . ? C1 H1C 1.03(6) . ? C2 H2A 0.82(6) . ? C2 H2B 1.03(4) . ? C2 H2C 0.79(6) . ? C3 C4 1.359(8) . ? C3 C8 1.403(7) . ? C3 C9 1.520(8) . ? C4 C5 1.400(7) . ? C4 C12 1.489(8) . ? C5 C6 1.364(8) . ? C6 C7 1.397(8) . ? C6 H6 0.88(3) . ? C7 C8 1.386(7) . ? C7 H7 0.99(3) . ? C9 C10 1.547(7) . ? C9 H9A 1.04(4) . ? C9 H9B 0.96(3) . ? C10 C20 1.504(7) . ? C10 C11 1.523(8) . ? C10 H10 0.98(3) . ? C11 C13 1.505(8) . ? C11 C12 1.527(9) . ? C11 H11 0.82(3) . ? C12 H12A 0.92(4) . ? C12 H12B 0.97(4) . ? C14 C15 1.349(9) . ? C14 C19 1.385(8) . ? C15 C16 1.374(9) . ? C15 H15 0.99(4) . ? C16 C17 1.380(9) . ? C16 H16 0.95(5) . ? C17 C18 1.377(8) . ? C17 H17 0.97(4) . ? C18 C19 1.358(8) . ? C18 H18 1.01(4) . ? C19 H19 0.95(4) . ? C21 C22 1.367(7) . ? C21 C26 1.384(8) . ? C22 C23 1.380(8) . ? C22 H22 1.04(4) . ? C23 C24 1.370(9) . ? C23 H23 1.05(4) . ? C24 C25 1.366(9) . ? C24 H24 0.87(4) . ? C25 C26 1.379(9) . ? C25 H25 1.01(4) . ? C26 H26 0.93(4) . ? 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 C8 O1 C1 116.4(7) . . ? C5 O2 C2 118.6(7) . . ? C13 O4 C14 118.6(5) . . ? C20 O6 C21 116.4(5) . . ? O1 C1 H1A 124(10) . . ? O1 C1 H1B 105(4) . . ? H1A C1 H1B 83(9) . . ? O1 C1 H1C 118(5) . . ? H1A C1 H1C 91(9) . . ? H1B C1 H1C 131(6) . . ? O2 C2 H2A 107(5) . . ? O2 C2 H2B 113(3) . . ? H2A C2 H2B 115(6) . . ? O2 C2 H2C 112(6) . . ? H2A C2 H2C 94(8) . . ? H2B C2 H2C 113(6) . . ? C4 C3 C8 120.7(7) . . ? C4 C3 C9 123.0(7) . . ? C8 C3 C9 116.1(7) . . ? C3 C4 C5 119.4(7) . . ? C3 C4 C12 122.0(7) . . ? C5 C4 C12 118.6(7) . . ? O2 C5 C6 124.3(6) . . ? O2 C5 C4 115.8(7) . . ? C6 C5 C4 119.8(7) . . ? C5 C6 C7 121.4(6) . . ? C5 C6 H6 131(3) . . ? C7 C6 H6 108(3) . . ? C8 C7 C6 118.4(7) . . ? C8 C7 H7 127(2) . . ? C6 C7 H7 115(2) . . ? O1 C8 C7 123.6(7) . . ? O1 C8 C3 116.5(7) . . ? C7 C8 C3 119.9(7) . . ? C3 C9 C10 110.4(6) . . ? C3 C9 H9A 112(2) . . ? C10 C9 H9A 105(2) . . ? C3 C9 H9B 111(3) . . ? C10 C9 H9B 103(3) . . ? H9A C9 H9B 115(4) . . ? C20 C10 C11 112.9(5) . . ? C20 C10 C9 106.7(6) . . ? C11 C10 C9 109.8(5) . . ? C20 C10 H10 112(2) . . ? C11 C10 H10 114(2) . . ? C9 C10 H10 100(2) . . ? C13 C11 C10 115.2(6) . . ? C13 C11 C12 109.0(7) . . ? C10 C11 C12 111.2(6) . . ? C13 C11 H11 110(3) . . ? C10 C11 H11 99(3) . . ? C12 C11 H11 113(3) . . ? C4 C12 C11 115.3(7) . . ? C4 C12 H12A 119(3) . . ? C11 C12 H12A 114(3) . . ? C4 C12 H12B 111(3) . . ? C11 C12 H12B 109(3) . . ? H12A C12 H12B 84(3) . . ? O3 C13 O4 122.3(7) . . ? O3 C13 C11 123.3(7) . . ? O4 C13 C11 114.2(6) . . ? C15 C14 C19 123.9(8) . . ? C15 C14 O4 117.7(8) . . ? C19 C14 O4 118.0(8) . . ? C14 C15 C16 117.6(8) . . ? C14 C15 H15 127(3) . . ? C16 C15 H15 116(3) . . ? C15 C16 C17 121.3(7) . . ? C15 C16 H16 117(4) . . ? C17 C16 H16 122(4) . . ? C18 C17 C16 118.3(7) . . ? C18 C17 H17 118(3) . . ? C16 C17 H17 123(3) . . ? C19 C18 C17 122.3(7) . . ? C19 C18 H18 122(3) . . ? C17 C18 H18 116(3) . . ? C18 C19 C14 116.6(7) . . ? C18 C19 H19 134(3) . . ? C14 C19 H19 110(3) . . ? O5 C20 O6 122.8(7) . . ? O5 C20 C10 127.2(7) . . ? O6 C20 C10 109.8(5) . . ? C22 C21 C26 122.4(7) . . ? C22 C21 O6 118.2(7) . . ? C26 C21 O6 119.2(6) . . ? C21 C22 C23 119.1(6) . . ? C21 C22 H22 113(2) . . ? C23 C22 H22 127(3) . . ? C24 C23 C22 119.4(7) . . ? C24 C23 H23 134(3) . . ? C22 C23 H23 106(3) . . ? C23 C24 C25 120.6(7) . . ? C23 C24 H24 114(4) . . ? C25 C24 H24 121(4) . . ? C24 C25 C26 121.2(7) . . ? C24 C25 H25 119(3) . . ? C26 C25 H25 119(3) . . ? C25 C26 C21 117.0(6) . . ? C25 C26 H26 122(3) . . ? C21 C26 H26 121(3) . . ?