# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Dieter Enders ' _publ_contact_author_email enders@rwth-aachen.de _publ_author_name 'Dieter Enders' data_f12_a21 _database_code_depnum_ccdc_archive 'CCDC 893719' #TrackingRef '- 9a.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C24 H21 N O2' _chemical_formula_sum 'C24 H21 N O2' _chemical_formula_weight 355.42 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M P212121 _symmetry_space_group_name_Hall 'P 2ac 2ab' 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' _cell_length_a 9.6447(7) _cell_length_b 10.8414(8) _cell_length_c 18.1742(14) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1900.3(2) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 3882 _cell_measurement_theta_min 2.1874 _cell_measurement_theta_max 21.2716 _exptl_crystal_description bulk _exptl_crystal_colour colorless _exptl_crystal_size_max 0.39 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.23 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.242 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 752 _exptl_absorpt_coefficient_mu 0.079 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Incoatec microsource' _diffrn_radiation_monochromator 'multilayer optics' _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'omega scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 26352 _diffrn_reflns_av_R_equivalents 0.0901 _diffrn_reflns_av_sigmaI/netI 0.0597 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 2.19 _diffrn_reflns_theta_max 29.47 _reflns_number_total 5011 _reflns_number_gt 4306 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2001)' _computing_cell_refinement SMART _computing_data_reduction 'SAINT (Bruker, 1999)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'PLATON (Spek, 2003)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0432P)^2^+0.0000P] 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 mixed _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 0.4(10) _chemical_absolute_configuration unk _refine_ls_number_reflns 5011 _refine_ls_number_parameters 248 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0504 _refine_ls_R_factor_gt 0.0420 _refine_ls_wR_factor_ref 0.0930 _refine_ls_wR_factor_gt 0.0892 _refine_ls_goodness_of_fit_ref 0.997 _refine_ls_restrained_S_all 0.997 _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 O1 O 0.40638(11) 0.95323(10) -0.06632(6) 0.0226(2) Uani 1 1 d . . . H1 H 0.477(2) 0.9101(17) -0.0827(10) 0.037(5) Uiso 1 1 d . . . O2 O 0.12647(10) 0.69850(9) 0.10589(5) 0.0192(2) Uani 1 1 d . . . N1 N 0.33017(12) 1.06802(10) 0.03343(6) 0.0174(3) Uani 1 1 d . . . C1 C 0.44877(15) 1.00320(13) 0.00205(7) 0.0181(3) Uani 1 1 d . . . H1A H 0.5255 1.0635 -0.0066 0.022 Uiso 1 1 calc R . . C2 C 0.49808(14) 0.90502(13) 0.05549(8) 0.0174(3) Uani 1 1 d . . . H2A H 0.5307 0.9453 0.1012 0.021 Uiso 1 1 calc R . . H2B H 0.5775 0.8604 0.0336 0.021 Uiso 1 1 calc R . . C3 C 0.38335(14) 0.81196(13) 0.07466(7) 0.0161(3) Uani 1 1 d . . . H3 H 0.3667 0.7581 0.0309 0.019 Uiso 1 1 calc R . . C4 C 0.25100(14) 0.88163(13) 0.09176(7) 0.0157(3) Uani 1 1 d . . . C5 C 0.23554(15) 1.00224(13) 0.07233(7) 0.0165(3) Uani 1 1 d . . . H5 H 0.1529 1.0431 0.0870 0.020 Uiso 1 1 calc R . . C6 C 0.13280(14) 0.81132(13) 0.11824(7) 0.0160(3) Uani 1 1 d . . . C7 C 0.02024(14) 0.87159(13) 0.16196(7) 0.0163(3) Uani 1 1 d . . . C8 C -0.11562(15) 0.82546(14) 0.15782(8) 0.0200(3) Uani 1 1 d . . . H8 H -0.1363 0.7589 0.1257 0.024 Uiso 1 1 calc R . . C9 C -0.21944(16) 0.87690(15) 0.20054(8) 0.0241(3) Uani 1 1 d . . . H9 H -0.3112 0.8454 0.1976 0.029 Uiso 1 1 calc R . . C10 C -0.19035(16) 0.97394(15) 0.24758(8) 0.0250(3) Uani 1 1 d . . . H10 H -0.2625 1.0097 0.2761 0.030 Uiso 1 1 calc R . . C11 C -0.05627(16) 1.01916(15) 0.25320(8) 0.0236(3) Uani 1 1 d . . . H11 H -0.0363 1.0849 0.2861 0.028 Uiso 1 1 calc R . . C12 C 0.04852(15) 0.96817(13) 0.21077(7) 0.0186(3) Uani 1 1 d . . . H12 H 0.1404 0.9991 0.2149 0.022 Uiso 1 1 calc R . . C13 C 0.31678(14) 1.19667(12) 0.01962(8) 0.0164(3) Uani 1 1 d . . . C14 C 0.27558(15) 1.27676(13) 0.07518(8) 0.0196(3) Uani 1 1 d . . . H14 H 0.2492 1.2456 0.1220 0.024 Uiso 1 1 calc R . . C15 C 0.27335(16) 1.40326(13) 0.06156(8) 0.0222(3) Uani 1 1 d . . . H15 H 0.2453 1.4585 0.0993 0.027 Uiso 1 1 calc R . . C16 C 0.31164(15) 1.44885(13) -0.00636(8) 0.0226(3) Uani 1 1 d . . . H16 H 0.3116 1.5353 -0.0149 0.027 Uiso 1 1 calc R . . C17 C 0.34992(15) 1.36884(14) -0.06187(9) 0.0234(3) Uani 1 1 d . . . H17 H 0.3747 1.4004 -0.1088 0.028 Uiso 1 1 calc R . . C18 C 0.35239(15) 1.24246(13) -0.04940(8) 0.0221(3) Uani 1 1 d . . . H18 H 0.3782 1.1876 -0.0878 0.026 Uiso 1 1 calc R . . C19 C 0.43636(14) 0.73199(12) 0.13763(8) 0.0167(3) Uani 1 1 d . . . C20 C 0.40547(14) 0.75807(13) 0.21104(8) 0.0183(3) Uani 1 1 d . . . H20 H 0.3414 0.8219 0.2224 0.022 Uiso 1 1 calc R . . C21 C 0.46733(15) 0.69177(14) 0.26760(8) 0.0219(3) Uani 1 1 d . . . H21 H 0.4462 0.7110 0.3173 0.026 Uiso 1 1 calc R . . C22 C 0.55981(16) 0.59769(14) 0.25170(8) 0.0247(3) Uani 1 1 d . . . H22 H 0.6015 0.5521 0.2905 0.030 Uiso 1 1 calc R . . C23 C 0.59124(16) 0.57033(14) 0.17916(9) 0.0267(4) Uani 1 1 d . . . H23 H 0.6548 0.5060 0.1680 0.032 Uiso 1 1 calc R . . C24 C 0.52950(16) 0.63725(14) 0.12274(8) 0.0226(3) Uani 1 1 d . . . H24 H 0.5513 0.6179 0.0731 0.027 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 O1 0.0258(6) 0.0249(6) 0.0171(5) -0.0010(4) 0.0021(4) 0.0080(5) O2 0.0204(5) 0.0160(5) 0.0211(5) -0.0008(4) -0.0025(4) -0.0034(4) N1 0.0186(6) 0.0151(6) 0.0186(6) 0.0013(5) 0.0047(5) 0.0022(5) C1 0.0152(7) 0.0197(7) 0.0194(7) 0.0016(6) 0.0040(6) 0.0005(6) C2 0.0152(7) 0.0185(7) 0.0184(7) 0.0004(6) 0.0009(5) 0.0001(6) C3 0.0161(6) 0.0154(7) 0.0167(7) -0.0012(5) 0.0002(5) 0.0014(6) C4 0.0156(7) 0.0175(7) 0.0141(6) -0.0002(5) -0.0004(5) 0.0003(6) C5 0.0153(6) 0.0194(7) 0.0148(6) -0.0025(5) 0.0012(5) 0.0007(5) C6 0.0173(7) 0.0179(7) 0.0126(6) 0.0017(5) -0.0045(5) -0.0008(6) C7 0.0178(7) 0.0166(7) 0.0145(7) 0.0045(6) 0.0001(5) 0.0002(6) C8 0.0193(7) 0.0200(7) 0.0208(7) 0.0036(6) -0.0013(6) -0.0020(6) C9 0.0160(7) 0.0309(9) 0.0255(8) 0.0102(7) 0.0014(6) 0.0004(6) C10 0.0218(8) 0.0357(9) 0.0175(7) 0.0063(7) 0.0038(6) 0.0099(7) C11 0.0282(8) 0.0274(8) 0.0153(7) -0.0006(6) 0.0010(6) 0.0041(7) C12 0.0195(7) 0.0220(7) 0.0144(6) 0.0008(6) -0.0008(6) 0.0004(6) C13 0.0148(7) 0.0146(7) 0.0199(7) 0.0026(6) -0.0005(6) -0.0006(6) C14 0.0204(7) 0.0208(7) 0.0177(7) 0.0036(6) 0.0007(6) 0.0006(6) C15 0.0239(8) 0.0188(7) 0.0238(7) -0.0032(6) -0.0019(6) 0.0023(6) C16 0.0203(8) 0.0160(7) 0.0316(9) 0.0039(6) -0.0026(6) -0.0003(6) C17 0.0219(8) 0.0247(8) 0.0237(8) 0.0082(6) 0.0035(6) -0.0003(6) C18 0.0254(8) 0.0215(7) 0.0193(7) 0.0010(6) 0.0036(6) 0.0018(6) C19 0.0150(7) 0.0154(7) 0.0199(7) 0.0008(6) -0.0020(5) -0.0030(6) C20 0.0154(7) 0.0184(7) 0.0211(7) 0.0004(6) 0.0000(6) -0.0020(6) C21 0.0212(8) 0.0263(8) 0.0182(7) 0.0019(6) -0.0009(6) -0.0040(7) C22 0.0219(8) 0.0252(8) 0.0271(8) 0.0089(7) -0.0055(7) -0.0007(7) C23 0.0260(8) 0.0215(8) 0.0326(9) 0.0015(7) -0.0016(7) 0.0062(6) C24 0.0243(8) 0.0206(8) 0.0228(8) -0.0003(6) -0.0005(6) 0.0027(6) _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 C1 1.4159(17) . ? O1 H1 0.88(2) . ? O2 C6 1.2451(16) . ? N1 C5 1.3570(17) . ? N1 C13 1.4231(17) . ? N1 C1 1.4586(17) . ? C1 C2 1.5173(19) . ? C1 H1A 1.0000 . ? C2 C3 1.5375(19) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C4 1.5154(19) . ? C3 C19 1.5240(19) . ? C3 H3 1.0000 . ? C4 C5 1.3626(19) . ? C4 C6 1.4533(19) . ? C5 H5 0.9500 . ? C6 C7 1.4955(19) . ? C7 C12 1.3992(19) . ? C7 C8 1.4045(19) . ? C8 C9 1.384(2) . ? C8 H8 0.9500 . ? C9 C10 1.384(2) . ? C9 H9 0.9500 . ? C10 C11 1.387(2) . ? C10 H10 0.9500 . ? C11 C12 1.386(2) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C14 1.3898(19) . ? C13 C18 1.3921(19) . ? C14 C15 1.394(2) . ? C14 H14 0.9500 . ? C15 C16 1.380(2) . ? C15 H15 0.9500 . ? C16 C17 1.381(2) . ? C16 H16 0.9500 . ? C17 C18 1.389(2) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 C24 1.391(2) . ? C19 C20 1.396(2) . ? C20 C21 1.3890(19) . ? C20 H20 0.9500 . ? C21 C22 1.385(2) . ? C21 H21 0.9500 . ? C22 C23 1.385(2) . ? C22 H22 0.9500 . ? C23 C24 1.390(2) . ? C23 H23 0.9500 . ? C24 H24 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 C1 O1 H1 106.2(12) . . ? C5 N1 C13 123.09(12) . . ? C5 N1 C1 118.55(11) . . ? C13 N1 C1 118.32(11) . . ? O1 C1 N1 107.52(11) . . ? O1 C1 C2 112.57(11) . . ? N1 C1 C2 109.48(11) . . ? O1 C1 H1A 109.1 . . ? N1 C1 H1A 109.1 . . ? C2 C1 H1A 109.1 . . ? C1 C2 C3 112.32(11) . . ? C1 C2 H2A 109.1 . . ? C3 C2 H2A 109.1 . . ? C1 C2 H2B 109.1 . . ? C3 C2 H2B 109.1 . . ? H2A C2 H2B 107.9 . . ? C4 C3 C19 114.34(11) . . ? C4 C3 C2 109.00(11) . . ? C19 C3 C2 107.58(11) . . ? C4 C3 H3 108.6 . . ? C19 C3 H3 108.6 . . ? C2 C3 H3 108.6 . . ? C5 C4 C6 120.22(13) . . ? C5 C4 C3 121.16(13) . . ? C6 C4 C3 117.85(12) . . ? N1 C5 C4 124.45(13) . . ? N1 C5 H5 117.8 . . ? C4 C5 H5 117.8 . . ? O2 C6 C4 119.60(13) . . ? O2 C6 C7 119.30(13) . . ? C4 C6 C7 121.08(12) . . ? C12 C7 C8 118.83(13) . . ? C12 C7 C6 121.48(13) . . ? C8 C7 C6 119.55(13) . . ? C9 C8 C7 120.09(14) . . ? C9 C8 H8 120.0 . . ? C7 C8 H8 120.0 . . ? C8 C9 C10 120.39(14) . . ? C8 C9 H9 119.8 . . ? C10 C9 H9 119.8 . . ? C9 C10 C11 120.21(14) . . ? C9 C10 H10 119.9 . . ? C11 C10 H10 119.9 . . ? C12 C11 C10 119.86(14) . . ? C12 C11 H11 120.1 . . ? C10 C11 H11 120.1 . . ? C11 C12 C7 120.60(14) . . ? C11 C12 H12 119.7 . . ? C7 C12 H12 119.7 . . ? C14 C13 C18 120.17(13) . . ? C14 C13 N1 120.67(12) . . ? C18 C13 N1 119.08(13) . . ? C13 C14 C15 119.34(13) . . ? C13 C14 H14 120.3 . . ? C15 C14 H14 120.3 . . ? C16 C15 C14 120.47(14) . . ? C16 C15 H15 119.8 . . ? C14 C15 H15 119.8 . . ? C15 C16 C17 120.01(13) . . ? C15 C16 H16 120.0 . . ? C17 C16 H16 120.0 . . ? C16 C17 C18 120.34(14) . . ? C16 C17 H17 119.8 . . ? C18 C17 H17 119.8 . . ? C17 C18 C13 119.63(14) . . ? C17 C18 H18 120.2 . . ? C13 C18 H18 120.2 . . ? C24 C19 C20 118.25(13) . . ? C24 C19 C3 119.38(12) . . ? C20 C19 C3 122.06(13) . . ? C21 C20 C19 120.72(14) . . ? C21 C20 H20 119.6 . . ? C19 C20 H20 119.6 . . ? C22 C21 C20 120.21(14) . . ? C22 C21 H21 119.9 . . ? C20 C21 H21 119.9 . . ? C23 C22 C21 119.81(14) . . ? C23 C22 H22 120.1 . . ? C21 C22 H22 120.1 . . ? C22 C23 C24 119.78(14) . . ? C22 C23 H23 120.1 . . ? C24 C23 H23 120.1 . . ? C23 C24 C19 121.23(14) . . ? C23 C24 H24 119.4 . . ? C19 C24 H24 119.4 . . ? 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 C5 N1 C1 O1 84.39(14) . . . . ? C13 N1 C1 O1 -93.50(14) . . . . ? C5 N1 C1 C2 -38.20(16) . . . . ? C13 N1 C1 C2 143.92(12) . . . . ? O1 C1 C2 C3 -61.64(15) . . . . ? N1 C1 C2 C3 57.89(15) . . . . ? C1 C2 C3 C4 -46.13(15) . . . . ? C1 C2 C3 C19 -170.63(11) . . . . ? C19 C3 C4 C5 136.32(13) . . . . ? C2 C3 C4 C5 15.90(17) . . . . ? C19 C3 C4 C6 -53.74(16) . . . . ? C2 C3 C4 C6 -174.16(11) . . . . ? C13 N1 C5 C4 -174.21(13) . . . . ? C1 N1 C5 C4 8.0(2) . . . . ? C6 C4 C5 N1 -165.88(13) . . . . ? C3 C4 C5 N1 3.8(2) . . . . ? C5 C4 C6 O2 148.71(13) . . . . ? C3 C4 C6 O2 -21.33(18) . . . . ? C5 C4 C6 C7 -32.98(19) . . . . ? C3 C4 C6 C7 156.98(12) . . . . ? O2 C6 C7 C12 144.24(13) . . . . ? C4 C6 C7 C12 -34.07(19) . . . . ? O2 C6 C7 C8 -31.55(19) . . . . ? C4 C6 C7 C8 150.14(13) . . . . ? C12 C7 C8 C9 1.2(2) . . . . ? C6 C7 C8 C9 177.08(13) . . . . ? C7 C8 C9 C10 0.0(2) . . . . ? C8 C9 C10 C11 -1.1(2) . . . . ? C9 C10 C11 C12 0.9(2) . . . . ? C10 C11 C12 C7 0.3(2) . . . . ? C8 C7 C12 C11 -1.3(2) . . . . ? C6 C7 C12 C11 -177.12(13) . . . . ? C5 N1 C13 C14 43.7(2) . . . . ? C1 N1 C13 C14 -138.53(14) . . . . ? C5 N1 C13 C18 -139.59(14) . . . . ? C1 N1 C13 C18 38.20(18) . . . . ? C18 C13 C14 C15 -1.4(2) . . . . ? N1 C13 C14 C15 175.25(13) . . . . ? C13 C14 C15 C16 0.0(2) . . . . ? C14 C15 C16 C17 1.3(2) . . . . ? C15 C16 C17 C18 -1.1(2) . . . . ? C16 C17 C18 C13 -0.4(2) . . . . ? C14 C13 C18 C17 1.6(2) . . . . ? N1 C13 C18 C17 -175.10(13) . . . . ? C4 C3 C19 C24 160.77(13) . . . . ? C2 C3 C19 C24 -78.02(15) . . . . ? C4 C3 C19 C20 -25.74(18) . . . . ? C2 C3 C19 C20 95.48(15) . . . . ? C24 C19 C20 C21 0.6(2) . . . . ? C3 C19 C20 C21 -172.94(13) . . . . ? C19 C20 C21 C22 -0.7(2) . . . . ? C20 C21 C22 C23 0.4(2) . . . . ? C21 C22 C23 C24 -0.2(2) . . . . ? C22 C23 C24 C19 0.1(2) . . . . ? C20 C19 C24 C23 -0.4(2) . . . . ? C3 C19 C24 C23 173.38(14) . . . . ? _diffrn_measured_fraction_theta_max 0.968 _diffrn_reflns_theta_full 29.47 _diffrn_measured_fraction_theta_full 0.968 _refine_diff_density_max 0.269 _refine_diff_density_min -0.238 _refine_diff_density_rms 0.045