# Supplementary Material (ESI) for Organic & Biomolecular Chemistry # This journal is (c) The Royal Society of Chemistry 2011 data_global #TrackingRef 'C0NJ00580K_ccdc_793197_cif.txt' _journal_name_full Org.Biomol.Chem. _journal_coden_Cambridge 0177 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Wallace, Tim' _publ_contact_author_email tim.wallace@manchester.ac.uk _publ_section_title ; Atroposelective Formation of Dibenz[c,e]azepines via Intramolecular Direct Arylation with Centre-axis Chirality Transfer ; _publ_requested_category FO loop_ _publ_author_name C.Cheetham R.Massey S.Pira R.Pritchard T.Wallace # Attachment 'OB-ART-10-2010-000889.cif' data_rob #TrackingRef 'C0NJ00580K_ccdc_793197_cif.txt' _database_code_depnum_ccdc_archive 'CCDC 793197' #TrackingRef 'OB-ART-10-2010-000889.cif' _audit_creation_date 2010-06-23T10:53:30-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.4 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C25 H25 N1 O2' _chemical_formula_sum 'C25 H25 N O2' _chemical_formula_weight 371.46 _chemical_compound_source 'synthesis as described' #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 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 9.4053(3) _cell_length_b 9.7021(4) _cell_length_c 21.9587(10) _cell_angle_alpha 90 _cell_angle_beta 92.978(2) _cell_angle_gamma 90 _cell_volume 2001.05(14) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 3809 _cell_measurement_theta_min 0.998 _cell_measurement_theta_max 27.485 _cell_measurement_wavelength 0.71073 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.1 _exptl_crystal_density_diffrn 1.233 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 792 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 0.077 _exptl_absorpt_correction_type none #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_source 'Enraf Nonius FR590' _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 9 _diffrn_orient_matrix_type 'by Nonius Collect from scalepack cell' _diffrn_orient_matrix_ub_11 0.131124E-1 _diffrn_orient_matrix_ub_12 0.101177 _diffrn_orient_matrix_ub_13 0.6928E-2 _diffrn_orient_matrix_ub_21 0.101238 _diffrn_orient_matrix_ub_22 -0.163624E-1 _diffrn_orient_matrix_ub_23 0.143542E-1 _diffrn_orient_matrix_ub_31 0.302344E-1 _diffrn_orient_matrix_ub_32 0.109088E-1 _diffrn_orient_matrix_ub_33 -0.427255E-1 _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method 'CCD rotation images, thick slices' _diffrn_reflns_av_R_equivalents 0.097 _diffrn_reflns_av_unetI/netI 0.0835 _diffrn_reflns_number 14457 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 3.02 _diffrn_reflns_theta_max 25.5 _diffrn_reflns_theta_full 25.5 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _reflns_number_total 3710 _reflns_number_gt 1711 _reflns_threshold_expression >2\s(I) _diffrn_reflns_reduction_process ; Scaled and merged with Sortav R.H. Blessing, (1987) Cryst. Rev. 1, 3-58 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397 ; #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 1997)' _computing_structure_solution 'SIR92 (Giacovazzo et al, 1993)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' #----------------------------------------------------------------------------# # STRUCTURE SOLUTION #----------------------------------------------------------------------------# _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom #----------------------------------------------------------------------------# # 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^ > 2\s(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^)+(0.0100P)^2^+8.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_hydrogen_treatment refall _refine_ls_extinction_method SHELXL _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_coef 0.0046(12) _refine_ls_number_reflns 3710 _refine_ls_number_parameters 354 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1888 _refine_ls_R_factor_gt 0.0861 _refine_ls_wR_factor_ref 0.2154 _refine_ls_wR_factor_gt 0.166 _refine_ls_goodness_of_fit_ref 1.056 _refine_ls_restrained_S_all 1.056 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0 _refine_diff_density_max 0.411 _refine_diff_density_min -0.405 _refine_diff_density_rms 0.085 #----------------------------------------------------------------------------# # 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' N N 0.0061 0.0033 '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 C2 C 0.2371(5) 0.4060(6) 0.3587(2) 0.0393(12) Uani 1 1 d . . . C3 C 0.2725(5) 0.3353(6) 0.4194(2) 0.0420(13) Uani 1 1 d . . . C4 C 0.2799(5) 0.4054(6) 0.4758(2) 0.0417(12) Uani 1 1 d . . . C5 C 0.2357(5) 0.5505(5) 0.4827(2) 0.0413(13) Uani 1 1 d . . . C6 C 0.1092(5) 0.5978(6) 0.4533(2) 0.0431(13) Uani 1 1 d . . . C7 C 0.0249(5) 0.5034(6) 0.4105(2) 0.0422(13) Uani 1 1 d . . . C8 C 0.3096(5) 0.1958(6) 0.4174(2) 0.0449(13) Uani 1 1 d . . . C9 C 0.3559(5) 0.1252(6) 0.4697(3) 0.0490(14) Uani 1 1 d . . . C10 C 0.3676(5) 0.1943(6) 0.5257(2) 0.0491(14) Uani 1 1 d . . . C11 C 0.3304(5) 0.3332(6) 0.5280(2) 0.0456(13) Uani 1 1 d . . . C12 C 0.3139(5) 0.6386(6) 0.5230(2) 0.0442(13) Uani 1 1 d . . . C13 C 0.2667(6) 0.7722(7) 0.5318(2) 0.0514(15) Uani 1 1 d . . . C14 C 0.1403(6) 0.8204(6) 0.5029(2) 0.0489(14) Uani 1 1 d . . . C15 C 0.0639(6) 0.7315(6) 0.4632(2) 0.0458(13) Uani 1 1 d . . . C16 C 0.3619(5) 0.4960(5) 0.33953(19) 0.0381(12) Uani 1 1 d . . . C17 C 0.3552(5) 0.6404(6) 0.3392(2) 0.0424(12) Uani 1 1 d . . . C18 C 0.4680(5) 0.7155(6) 0.3182(2) 0.0462(13) Uani 1 1 d . . . C19 C 0.5902(5) 0.6498(6) 0.3001(2) 0.0481(14) Uani 1 1 d . . . C20 C 0.5983(5) 0.5070(6) 0.3019(2) 0.0486(14) Uani 1 1 d . . . C21 C 0.4853(5) 0.4315(6) 0.3223(2) 0.0443(13) Uani 1 1 d . . . C22 C 0.0391(5) 0.5226(5) 0.3010(2) 0.0398(12) Uani 1 1 d . . . C23 C 0.0730(5) 0.5193(6) 0.1910(2) 0.0415(12) Uani 1 1 d . . . C24 C 0.1872(6) 0.4512(7) 0.1548(2) 0.0489(14) Uani 1 1 d . . . C25 C 0.0786(7) 0.6747(6) 0.1855(3) 0.0558(16) Uani 1 1 d . . . C26 C -0.0721(6) 0.4601(7) 0.1728(3) 0.0535(15) Uani 1 1 d . . . N1 N 0.1001(4) 0.4773(4) 0.35520(17) 0.0404(10) Uani 1 1 d . . . O1 O 0.1154(3) 0.4798(4) 0.25419(14) 0.0439(9) Uani 1 1 d . . . O2 O -0.0699(3) 0.5902(4) 0.29599(15) 0.0466(9) Uani 1 1 d . . . H2 H 0.225(4) 0.332(5) 0.3281(19) 0.030(12) Uiso 1 1 d . . . H7A H 0.006(5) 0.404(6) 0.435(2) 0.064(16) Uiso 1 1 d . . . H7B H -0.063(4) 0.548(4) 0.3980(17) 0.021(10) Uiso 1 1 d . . . H8 H 0.300(5) 0.141(5) 0.371(2) 0.061(15) Uiso 1 1 d . . . H9 H 0.377(4) 0.025(5) 0.4664(18) 0.031(12) Uiso 1 1 d . . . H10 H 0.411(4) 0.149(5) 0.567(2) 0.038(12) Uiso 1 1 d . . . H11 H 0.332(5) 0.378(5) 0.566(2) 0.052(15) Uiso 1 1 d . . . H12 H 0.410(5) 0.605(5) 0.5450(19) 0.037(12) Uiso 1 1 d . . . H13 H 0.313(5) 0.832(5) 0.561(2) 0.053(16) Uiso 1 1 d . . . H14 H 0.114(6) 0.931(7) 0.510(3) 0.09(2) Uiso 1 1 d . . . H15 H -0.029(5) 0.769(5) 0.444(2) 0.055(15) Uiso 1 1 d . . . H17 H 0.254(5) 0.684(5) 0.352(2) 0.047(13) Uiso 1 1 d . . . H18 H 0.465(5) 0.825(5) 0.318(2) 0.041(13) Uiso 1 1 d . . . H19 H 0.663(6) 0.696(6) 0.281(3) 0.077(19) Uiso 1 1 d . . . H20 H 0.697(5) 0.462(5) 0.2857(19) 0.043(13) Uiso 1 1 d . . . H21 H 0.482(4) 0.327(5) 0.3188(17) 0.022(11) Uiso 1 1 d . . . H24A H 0.183(5) 0.343(6) 0.159(2) 0.054(15) Uiso 1 1 d . . . H24B H 0.287(4) 0.489(4) 0.1658(17) 0.022(10) Uiso 1 1 d . . . H24C H 0.166(4) 0.477(5) 0.105(2) 0.042(13) Uiso 1 1 d . . . H25A H 0.184(7) 0.716(7) 0.193(3) 0.09(2) Uiso 1 1 d . . . H25B H 0.012(6) 0.723(6) 0.210(2) 0.067(18) Uiso 1 1 d . . . H25C H 0.062(6) 0.697(7) 0.141(3) 0.09(2) Uiso 1 1 d . . . H26A H -0.071(6) 0.347(7) 0.184(3) 0.078(19) Uiso 1 1 d . . . H26B H -0.153(5) 0.502(5) 0.200(2) 0.045(13) Uiso 1 1 d . . . H26C H -0.092(5) 0.473(5) 0.128(2) 0.054(15) 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 C2 0.035(3) 0.043(3) 0.041(3) -0.003(3) 0.008(2) -0.001(2) C3 0.033(2) 0.050(4) 0.043(3) 0.005(3) 0.005(2) -0.003(2) C4 0.037(3) 0.049(3) 0.040(3) 0.002(3) 0.004(2) 0.000(2) C5 0.039(3) 0.050(3) 0.035(3) -0.003(2) 0.005(2) -0.004(2) C6 0.037(3) 0.056(4) 0.037(3) 0.001(3) 0.006(2) -0.003(3) C7 0.033(3) 0.056(4) 0.038(3) -0.006(3) 0.006(2) 0.000(3) C8 0.040(3) 0.046(3) 0.049(3) 0.005(3) 0.005(2) -0.005(3) C9 0.046(3) 0.043(4) 0.059(3) 0.008(3) 0.007(3) 0.003(3) C10 0.045(3) 0.058(4) 0.045(3) 0.008(3) 0.005(2) -0.003(3) C11 0.041(3) 0.053(4) 0.043(3) 0.002(3) 0.005(2) -0.002(3) C12 0.041(3) 0.052(4) 0.040(3) 0.000(3) 0.010(2) -0.005(3) C13 0.049(3) 0.061(4) 0.044(3) -0.013(3) 0.008(3) -0.006(3) C14 0.047(3) 0.054(4) 0.047(3) -0.003(3) 0.008(2) -0.003(3) C15 0.040(3) 0.056(4) 0.041(3) 0.000(3) 0.008(2) 0.002(3) C16 0.035(3) 0.047(3) 0.032(2) 0.002(2) 0.001(2) -0.006(2) C17 0.037(3) 0.045(3) 0.046(3) 0.000(3) 0.003(2) 0.001(2) C18 0.044(3) 0.049(4) 0.046(3) 0.002(3) 0.002(2) -0.002(3) C19 0.037(3) 0.062(4) 0.046(3) 0.000(3) 0.009(2) -0.009(3) C20 0.038(3) 0.060(4) 0.048(3) -0.009(3) 0.005(2) 0.000(3) C21 0.037(3) 0.051(4) 0.046(3) -0.002(3) 0.007(2) 0.003(3) C22 0.035(3) 0.049(3) 0.036(3) 0.000(2) 0.006(2) -0.006(2) C23 0.042(3) 0.052(3) 0.031(2) 0.004(2) 0.003(2) 0.007(3) C24 0.050(3) 0.056(4) 0.041(3) 0.003(3) 0.004(2) 0.008(3) C25 0.065(4) 0.045(4) 0.058(4) 0.012(3) 0.012(3) 0.010(3) C26 0.044(3) 0.073(5) 0.043(3) -0.006(3) -0.004(3) 0.002(3) N1 0.034(2) 0.052(3) 0.036(2) 0.000(2) 0.0047(17) 0.003(2) O1 0.0404(18) 0.054(2) 0.0379(18) 0.0004(17) 0.0064(14) 0.0012(17) O2 0.0333(18) 0.060(2) 0.047(2) 0.0038(18) 0.0043(15) 0.0062(18) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s 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 C2 N1 1.461(6) . ? C2 C3 1.521(7) . ? C2 C16 1.539(6) . ? C3 C8 1.399(7) . ? C3 C4 1.410(7) . ? C4 C11 1.406(7) . ? C4 C5 1.479(7) . ? C5 C6 1.401(7) . ? C5 C12 1.408(7) . ? C6 C15 1.386(7) . ? C6 C7 1.508(7) . ? C7 N1 1.459(6) . ? C8 C9 1.388(7) . ? C9 C10 1.399(8) . ? C10 C11 1.395(8) . ? C12 C13 1.388(8) . ? C13 C14 1.398(8) . ? C14 C15 1.398(7) . ? C16 C21 1.389(7) . ? C16 C17 1.402(7) . ? C17 C18 1.387(7) . ? C18 C19 1.389(7) . ? C19 C20 1.388(8) . ? C20 C21 1.384(7) . ? C22 O2 1.217(6) . ? C22 O1 1.348(5) . ? C22 N1 1.367(6) . ? C23 O1 1.475(5) . ? C23 C25 1.513(8) . ? C23 C26 1.515(7) . ? C23 C24 1.519(7) . ? C2 H2 0.98(4) . ? C7 H7A 1.13(6) . ? C7 H7B 0.96(4) . ? C8 H8 1.15(5) . ? C9 H9 0.99(5) . ? C10 H10 1.06(4) . ? C11 H11 0.94(5) . ? C12 H12 1.05(4) . ? C13 H13 0.95(5) . ? C14 H14 1.11(7) . ? C15 H15 1.02(5) . ? C17 H17 1.09(5) . ? C18 H18 1.06(5) . ? C19 H19 0.93(6) . ? C20 H20 1.10(4) . ? C21 H21 1.01(4) . ? C24 H24A 1.06(5) . ? C24 H24B 1.02(4) . ? C24 H24C 1.12(4) . ? C25 H25A 1.07(7) . ? C25 H25B 0.97(6) . ? C25 H25C 1.00(6) . ? C26 H26A 1.12(6) . ? C26 H26B 1.07(5) . ? C26 H26C 1.00(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 N1 C2 C3 114.3(4) . . ? N1 C2 C16 113.6(4) . . ? C3 C2 C16 111.1(4) . . ? C8 C3 C4 119.5(5) . . ? C8 C3 C2 116.9(5) . . ? C4 C3 C2 123.4(5) . . ? C11 C4 C3 118.4(5) . . ? C11 C4 C5 118.3(5) . . ? C3 C4 C5 123.2(5) . . ? C6 C5 C12 119.6(5) . . ? C6 C5 C4 120.0(5) . . ? C12 C5 C4 120.1(5) . . ? C15 C6 C5 119.7(5) . . ? C15 C6 C7 120.6(5) . . ? C5 C6 C7 119.7(5) . . ? N1 C7 C6 111.3(4) . . ? C9 C8 C3 121.3(5) . . ? C8 C9 C10 119.8(6) . . ? C11 C10 C9 119.2(5) . . ? C10 C11 C4 121.7(5) . . ? C13 C12 C5 119.6(5) . . ? C12 C13 C14 121.3(6) . . ? C13 C14 C15 118.3(6) . . ? C6 C15 C14 121.5(5) . . ? C21 C16 C17 119.1(5) . . ? C21 C16 C2 118.6(5) . . ? C17 C16 C2 122.3(4) . . ? C18 C17 C16 119.5(5) . . ? C17 C18 C19 120.8(5) . . ? C20 C19 C18 119.7(5) . . ? C21 C20 C19 119.7(5) . . ? C20 C21 C16 121.1(5) . . ? O2 C22 O1 125.2(4) . . ? O2 C22 N1 124.4(4) . . ? O1 C22 N1 110.4(4) . . ? O1 C23 C25 109.0(4) . . ? O1 C23 C26 110.2(4) . . ? C25 C23 C26 113.1(5) . . ? O1 C23 C24 102.4(4) . . ? C25 C23 C24 111.3(5) . . ? C26 C23 C24 110.4(5) . . ? C22 N1 C7 118.0(4) . . ? C22 N1 C2 121.8(4) . . ? C7 N1 C2 120.2(4) . . ? C22 O1 C23 120.6(4) . . ? N1 C2 H2 104(2) . . ? C3 C2 H2 106(2) . . ? C16 C2 H2 107(2) . . ? N1 C7 H7A 110(3) . . ? C6 C7 H7A 108(3) . . ? N1 C7 H7B 107(2) . . ? C6 C7 H7B 109(2) . . ? H7A C7 H7B 112(3) . . ? C9 C8 H8 121(3) . . ? C3 C8 H8 118(3) . . ? C8 C9 H9 118(3) . . ? C10 C9 H9 122(2) . . ? C11 C10 H10 117(2) . . ? C9 C10 H10 124(2) . . ? C10 C11 H11 119(3) . . ? C4 C11 H11 119(3) . . ? C13 C12 H12 120(3) . . ? C5 C12 H12 121(3) . . ? C12 C13 H13 122(3) . . ? C14 C13 H13 116(3) . . ? C13 C14 H14 116(3) . . ? C15 C14 H14 125(3) . . ? C6 C15 H15 122(3) . . ? C14 C15 H15 116(3) . . ? C18 C17 H17 125(3) . . ? C16 C17 H17 115(3) . . ? C17 C18 H18 120(2) . . ? C19 C18 H18 119(2) . . ? C20 C19 H19 117(4) . . ? C18 C19 H19 123(4) . . ? C21 C20 H20 125(2) . . ? C19 C20 H20 116(2) . . ? C20 C21 H21 122(2) . . ? C16 C21 H21 117(2) . . ? C23 C24 H24A 111(3) . . ? C23 C24 H24B 113(2) . . ? H24A C24 H24B 112(4) . . ? C23 C24 H24C 108(2) . . ? H24A C24 H24C 107(4) . . ? H24B C24 H24C 105(3) . . ? C23 C25 H25A 113(4) . . ? C23 C25 H25B 114(3) . . ? H25A C25 H25B 111(5) . . ? C23 C25 H25C 107(4) . . ? H25A C25 H25C 100(5) . . ? H25B C25 H25C 111(5) . . ? C23 C26 H26A 109(3) . . ? C23 C26 H26B 112(2) . . ? H26A C26 H26B 104(4) . . ? C23 C26 H26C 109(3) . . ? H26A C26 H26C 109(4) . . ? H26B C26 H26C 113(4) . . ? # END of CIF