# Supplementary Material (ESI) for Journal of Materials Chemistry # This journal is © The Royal Society of Chemistry 2005 data_global _journal_name_full J.Mater.Chem. _journal_coden_Cambridge 1145 _publ_contact_author_name 'Prof Joel Moreau' _publ_contact_author_address ; Heterochimie Moleculaire et Macromoleculaire UMR5076 8 rue de l'Ecole Normale 34296 Montpellier Cedex 05, France montpellier 34296 FRANCE ; _publ_contact_author_email JMOREAU@CIT.ENSCM.FR _publ_section_title ; Confined Photoactive Substructures on a Chiral Scaffold: The Design of an Electroluminescent Polyimide as Material for PLED ; loop_ _publ_author_name 'Joel Moreau' 'Olivier Dautel' 'David Flot' 'Jean-Pierre Lere-Porte' 'Jean-Paul Parneix' ; F.Serein-Spirau ; 'Laurence Vignau' 'Guillaume Wantz' data_do167_1 _database_code_depnum_ccdc_archive 'CCDC 256242' _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C54 H64 N2 O6' _chemical_formula_weight 837.07 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 triclinic _symmetry_space_group_name_H-M P-1 _symmetry_int_tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 5.254(3) _cell_length_b 14.407(4) _cell_length_c 16.820(3) _cell_angle_alpha 112.813(4) _cell_angle_beta 90.92(4) _cell_angle_gamma 99.08(7) _cell_volume 1154.7(8) _cell_formula_units_Z 1 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 7642 _cell_measurement_theta_min 2.55 _cell_measurement_theta_max 29.14 _exptl_crystal_description needle _exptl_crystal_colour yellow _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.204 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 450 _exptl_absorpt_coefficient_mu 0.078 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_probe x-ray _diffrn_radiation_type ? _diffrn_radiation_wavelength 0.7305 _diffrn_source synchrotron _diffrn_source_type 'ESRF-ID13 microfocus beamline' _diffrn_radiation_monochromator 'Si 111' _diffrn_measurement_device_type 'ESRF/EMBL microdiffractometer' _diffrn_measurement_method oscillation _diffrn_detector_type marCCD _diffrn_detector_area_resol_mean 15.52 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 9261 _diffrn_reflns_av_R_equivalents 0.0345 _diffrn_reflns_av_sigmaI/netI 0.0546 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.55 _diffrn_reflns_theta_max 29.14 _reflns_number_total 4757 _reflns_number_gt 4426 _reflns_threshold_expression >2sigma(I) _computing_data_collection ProDC _computing_cell_refinement XDS _computing_data_reduction XDS _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material 'enCIFer, 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^)+(0.1087P)^2^+0.8071P] 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_number_reflns 4757 _refine_ls_number_parameters 280 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0691 _refine_ls_R_factor_gt 0.0658 _refine_ls_wR_factor_ref 0.1796 _refine_ls_wR_factor_gt 0.1746 _refine_ls_goodness_of_fit_ref 0.982 _refine_ls_restrained_S_all 0.982 _refine_ls_shift/su_max 0.001 _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 0.1394(5) 0.69991(15) -0.01747(16) 0.0413(5) Uani 1 1 d . . . H1A H 0.2981 0.6714 -0.0317 0.062 Uiso 1 1 calc R . . H1B H 0.0291 0.6815 -0.0708 0.062 Uiso 1 1 calc R . . H1C H 0.0466 0.6722 0.0208 0.062 Uiso 1 1 calc R . . C2 C 0.2085(4) 0.81660(13) 0.02821(11) 0.0244(4) Uani 1 1 d . . . H2A H 0.3068 0.8438 -0.0102 0.029 Uiso 1 1 calc R . . H2B H 0.3222 0.8345 0.0814 0.029 Uiso 1 1 calc R . . C3 C -0.0287(3) 0.86808(11) 0.05243(10) 0.0193(3) Uani 1 1 d . . . H3A H -0.1352 0.8366 0.0866 0.023 Uiso 1 1 calc R . . H3B H -0.1347 0.8553 -0.0012 0.023 Uiso 1 1 calc R . . C4 C 0.0420(3) 0.98422(11) 0.10510(9) 0.0185(3) Uani 1 1 d . . . H4A H 0.1597 0.9971 0.1563 0.022 Uiso 1 1 calc R . . H4B H 0.1367 1.0162 0.0691 0.022 Uiso 1 1 calc R . . C5 C -0.1935(3) 1.03528(11) 0.13571(10) 0.0190(3) Uani 1 1 d . . . H5A H -0.2898 1.0022 0.1707 0.023 Uiso 1 1 calc R . . H5B H -0.3096 1.0232 0.0844 0.023 Uiso 1 1 calc R . . C6 C -0.1256(3) 1.15122(11) 0.18978(9) 0.0170(3) Uani 1 1 d . . . H6A H -0.0038 1.1642 0.2400 0.020 Uiso 1 1 calc R . . H6B H -0.0382 1.1853 0.1541 0.020 Uiso 1 1 calc R . . C7 C -0.3670(3) 1.19736(11) 0.22234(9) 0.0168(3) Uani 1 1 d . . . H7A H -0.4790 1.1904 0.1717 0.020 Uiso 1 1 calc R . . H7B H -0.4648 1.1570 0.2516 0.020 Uiso 1 1 calc R . . C8 C -0.3123(3) 1.30972(11) 0.28469(9) 0.0163(3) Uani 1 1 d . . . H8A H -0.2307 1.3529 0.2552 0.020 Uiso 1 1 calc R . . H8B H -0.4752 1.3328 0.3063 0.020 Uiso 1 1 calc R . . C9 C -0.0777(3) 1.40960(11) 0.42487(9) 0.0151(3) Uani 1 1 d . . . C10 C 0.1217(3) 1.41511(11) 0.48543(9) 0.0147(3) Uani 1 1 d . . . C11 C 0.1967(3) 1.50601(11) 0.56067(9) 0.0160(3) Uani 1 1 d . . . H11 H 0.3288 1.5095 0.6015 0.019 Uiso 1 1 calc R . . C12 C 0.2452(3) 1.32833(11) 0.46878(9) 0.0155(3) Uani 1 1 d . . . C13 C 0.3421(3) 1.25222(11) 0.45096(9) 0.0164(3) Uani 1 1 d . . . C14 C 0.4373(3) 1.15804(11) 0.42818(9) 0.0148(3) Uani 1 1 d . . . C15 C 0.2958(3) 1.06796(11) 0.36212(9) 0.0153(3) Uani 1 1 d . . . H15 H 0.1452 1.0699 0.3312 0.018 Uiso 1 1 calc R . . C16 C 0.6640(3) 1.15303(11) 0.47163(9) 0.0157(3) Uani 1 1 d . . . H16 H 0.7600 1.2140 0.5144 0.019 Uiso 1 1 calc R . . C17 C 0.7507(3) 1.05997(11) 0.45299(9) 0.0163(3) Uani 1 1 d . . . H17 H 0.9021 1.0569 0.4828 0.020 Uiso 1 1 calc R . . C18 C 0.6061(3) 0.97221(11) 0.38897(9) 0.0161(3) Uani 1 1 d . . . C19 C 0.3855(3) 0.97734(11) 0.34450(9) 0.0161(3) Uani 1 1 d . . . C20 C 0.2720(3) 0.87123(11) 0.28110(9) 0.0182(3) Uani 1 1 d . . . C21 C 0.6363(3) 0.86182(11) 0.35650(10) 0.0186(3) Uani 1 1 d . . . C22 C 0.3700(3) 0.69434(12) 0.24227(10) 0.0216(3) Uani 1 1 d . . . H22 H 0.2119 0.6796 0.2024 0.026 Uiso 1 1 calc R . . C23 C 0.3062(3) 0.63735(12) 0.30193(10) 0.0216(3) Uani 1 1 d . . . H23A H 0.1549 0.6598 0.3335 0.026 Uiso 1 1 calc R . . H23B H 0.4548 0.6543 0.3451 0.026 Uiso 1 1 calc R . . C24 C 0.2462(4) 0.52071(13) 0.24906(12) 0.0281(4) Uani 1 1 d . . . H24A H 0.2186 0.4853 0.2890 0.034 Uiso 1 1 calc R . . H24B H 0.0847 0.5031 0.2112 0.034 Uiso 1 1 calc R . . C25 C 0.4661(4) 0.48362(13) 0.19365(12) 0.0291(4) Uani 1 1 d . . . H25A H 0.4184 0.4092 0.1586 0.035 Uiso 1 1 calc R . . H25B H 0.6239 0.4954 0.2317 0.035 Uiso 1 1 calc R . . C26 C 0.5223(4) 0.54084(12) 0.13290(11) 0.0271(4) Uani 1 1 d . . . H26A H 0.6685 0.5173 0.0988 0.032 Uiso 1 1 calc R . . H26B H 0.3686 0.5252 0.0921 0.032 Uiso 1 1 calc R . . C27 C 0.5896(4) 0.65696(13) 0.18601(11) 0.0264(4) Uani 1 1 d . . . H27A H 0.7515 0.6731 0.2234 0.032 Uiso 1 1 calc R . . H27B H 0.6182 0.6929 0.1464 0.032 Uiso 1 1 calc R . . N1 N 0.4302(3) 0.80670(10) 0.29257(9) 0.0207(3) Uani 1 1 d . . . O1 O 0.8007(2) 0.82496(9) 0.38046(8) 0.0229(3) Uani 1 1 d . . . O2 O 0.0829(2) 0.84442(9) 0.22938(7) 0.0247(3) Uani 1 1 d . . . O3 O -0.1395(2) 1.31738(8) 0.35556(7) 0.0189(3) 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 0.0517(13) 0.0168(8) 0.0482(12) 0.0011(8) 0.0092(9) 0.0161(9) C2 0.0322(9) 0.0167(7) 0.0221(8) 0.0027(6) 0.0063(6) 0.0101(7) C3 0.0255(8) 0.0126(6) 0.0173(7) 0.0021(5) 0.0016(5) 0.0060(6) C4 0.0237(8) 0.0130(7) 0.0157(7) 0.0018(5) 0.0022(5) 0.0047(6) C5 0.0231(8) 0.0118(6) 0.0182(7) 0.0011(5) 0.0029(5) 0.0048(6) C6 0.0213(7) 0.0113(6) 0.0150(6) 0.0012(5) 0.0021(5) 0.0041(5) C7 0.0209(7) 0.0117(6) 0.0147(6) 0.0016(5) 0.0020(5) 0.0035(5) C8 0.0218(7) 0.0103(6) 0.0151(7) 0.0024(5) -0.0006(5) 0.0049(5) C9 0.0220(7) 0.0084(6) 0.0131(6) 0.0015(5) 0.0026(5) 0.0045(5) C10 0.0199(7) 0.0092(6) 0.0155(6) 0.0041(5) 0.0037(5) 0.0058(5) C11 0.0213(7) 0.0111(6) 0.0152(7) 0.0037(5) 0.0010(5) 0.0059(5) C12 0.0210(7) 0.0095(6) 0.0152(6) 0.0035(5) 0.0020(5) 0.0041(5) C13 0.0213(7) 0.0116(6) 0.0164(7) 0.0048(5) 0.0036(5) 0.0049(5) C14 0.0200(7) 0.0104(6) 0.0148(6) 0.0048(5) 0.0058(5) 0.0050(5) C15 0.0204(7) 0.0113(6) 0.0154(6) 0.0058(5) 0.0037(5) 0.0045(5) C16 0.0196(7) 0.0112(6) 0.0154(6) 0.0039(5) 0.0040(5) 0.0038(5) C17 0.0190(7) 0.0134(6) 0.0187(7) 0.0073(5) 0.0048(5) 0.0063(6) C18 0.0223(7) 0.0108(6) 0.0180(7) 0.0067(5) 0.0080(5) 0.0076(6) C19 0.0233(7) 0.0104(6) 0.0144(6) 0.0042(5) 0.0060(5) 0.0035(5) C20 0.0288(8) 0.0105(6) 0.0158(7) 0.0052(5) 0.0063(5) 0.0040(6) C21 0.0266(8) 0.0122(6) 0.0188(7) 0.0060(5) 0.0089(5) 0.0081(6) C22 0.0310(8) 0.0100(6) 0.0216(7) 0.0033(6) 0.0025(6) 0.0051(6) C23 0.0300(8) 0.0121(7) 0.0212(7) 0.0049(6) 0.0046(6) 0.0036(6) C24 0.0388(10) 0.0125(7) 0.0309(9) 0.0072(6) 0.0033(7) 0.0025(7) C25 0.0365(10) 0.0133(7) 0.0358(10) 0.0069(7) 0.0021(7) 0.0076(7) C26 0.0386(10) 0.0122(7) 0.0244(8) -0.0006(6) 0.0084(7) 0.0072(7) C27 0.0370(9) 0.0134(7) 0.0260(8) 0.0040(6) 0.0107(7) 0.0060(7) N1 0.0327(8) 0.0095(6) 0.0189(6) 0.0035(5) 0.0051(5) 0.0064(5) O1 0.0314(6) 0.0171(5) 0.0245(6) 0.0095(5) 0.0070(4) 0.0126(5) O2 0.0349(7) 0.0158(5) 0.0196(6) 0.0049(4) -0.0010(4) -0.0003(5) O3 0.0293(6) 0.0085(5) 0.0152(5) -0.0009(4) -0.0030(4) 0.0075(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 1.531(2) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 C3 1.531(3) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C4 1.538(2) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C5 1.534(2) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C6 1.539(2) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 C7 1.535(2) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 C8 1.526(2) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 O3 1.4454(19) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 O3 1.3713(17) . ? C9 C11 1.394(2) 2_586 ? C9 C10 1.421(2) . ? C10 C11 1.417(2) . ? C10 C12 1.433(2) . ? C11 C9 1.394(2) 2_586 ? C11 H11 0.9500 . ? C12 C13 1.216(2) . ? C13 C14 1.433(2) . ? C14 C16 1.414(2) . ? C14 C15 1.422(2) . ? C15 C19 1.383(2) . ? C15 H15 0.9500 . ? C16 C17 1.405(2) . ? C16 H16 0.9500 . ? C17 C18 1.397(2) . ? C17 H17 0.9500 . ? C18 C19 1.396(2) . ? C18 C21 1.504(2) . ? C19 C20 1.503(2) . ? C20 O2 1.218(2) . ? C20 N1 1.404(2) . ? C21 O1 1.221(2) . ? C21 N1 1.410(2) . ? C22 N1 1.4846(19) . ? C22 C27 1.534(3) . ? C22 C23 1.535(2) . ? C22 H22 1.0000 . ? C23 C24 1.542(2) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 C25 1.527(3) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C26 1.548(3) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 C27 1.538(2) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? 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 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C1 C2 C3 113.15(17) . . ? C1 C2 H2A 108.9 . . ? C3 C2 H2A 108.9 . . ? C1 C2 H2B 108.9 . . ? C3 C2 H2B 108.9 . . ? H2A C2 H2B 107.8 . . ? C2 C3 C4 113.00(14) . . ? C2 C3 H3A 109.0 . . ? C4 C3 H3A 109.0 . . ? C2 C3 H3B 109.0 . . ? C4 C3 H3B 109.0 . . ? H3A C3 H3B 107.8 . . ? C5 C4 C3 113.44(14) . . ? C5 C4 H4A 108.9 . . ? C3 C4 H4A 108.9 . . ? C5 C4 H4B 108.9 . . ? C3 C4 H4B 108.9 . . ? H4A C4 H4B 107.7 . . ? C4 C5 C6 114.07(14) . . ? C4 C5 H5A 108.7 . . ? C6 C5 H5A 108.7 . . ? C4 C5 H5B 108.7 . . ? C6 C5 H5B 108.7 . . ? H5A C5 H5B 107.6 . . ? C7 C6 C5 111.85(14) . . ? C7 C6 H6A 109.2 . . ? C5 C6 H6A 109.2 . . ? C7 C6 H6B 109.2 . . ? C5 C6 H6B 109.2 . . ? H6A C6 H6B 107.9 . . ? C8 C7 C6 114.86(14) . . ? C8 C7 H7A 108.6 . . ? C6 C7 H7A 108.6 . . ? C8 C7 H7B 108.6 . . ? C6 C7 H7B 108.6 . . ? H7A C7 H7B 107.5 . . ? O3 C8 C7 106.83(13) . . ? O3 C8 H8A 110.4 . . ? C7 C8 H8A 110.4 . . ? O3 C8 H8B 110.4 . . ? C7 C8 H8B 110.4 . . ? H8A C8 H8B 108.6 . . ? O3 C9 C11 125.13(14) . 2_586 ? O3 C9 C10 115.02(14) . . ? C11 C9 C10 119.84(13) 2_586 . ? C11 C10 C9 119.81(15) . . ? C11 C10 C12 121.07(14) . . ? C9 C10 C12 119.12(13) . . ? C9 C11 C10 120.35(14) 2_586 . ? C9 C11 H11 119.8 2_586 . ? C10 C11 H11 119.8 . . ? C13 C12 C10 176.81(16) . . ? C12 C13 C14 175.71(15) . . ? C16 C14 C15 119.90(14) . . ? C16 C14 C13 121.18(14) . . ? C15 C14 C13 118.90(14) . . ? C19 C15 C14 117.55(14) . . ? C19 C15 H15 121.2 . . ? C14 C15 H15 121.2 . . ? C17 C16 C14 121.53(14) . . ? C17 C16 H16 119.2 . . ? C14 C16 H16 119.2 . . ? C18 C17 C16 117.55(15) . . ? C18 C17 H17 121.2 . . ? C16 C17 H17 121.2 . . ? C17 C18 C19 121.03(15) . . ? C17 C18 C21 131.21(15) . . ? C19 C18 C21 107.72(14) . . ? C15 C19 C18 122.42(14) . . ? C15 C19 C20 129.11(15) . . ? C18 C19 C20 108.44(14) . . ? O2 C20 N1 125.78(14) . . ? O2 C20 C19 128.30(16) . . ? N1 C20 C19 105.92(14) . . ? O1 C21 N1 125.72(15) . . ? O1 C21 C18 128.15(16) . . ? N1 C21 C18 106.12(15) . . ? N1 C22 C27 110.97(14) . . ? N1 C22 C23 111.11(13) . . ? C27 C22 C23 112.16(15) . . ? N1 C22 H22 107.4 . . ? C27 C22 H22 107.4 . . ? C23 C22 H22 107.4 . . ? C22 C23 C24 110.63(13) . . ? C22 C23 H23A 109.5 . . ? C24 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? C24 C23 H23B 109.5 . . ? H23A C23 H23B 108.1 . . ? C25 C24 C23 111.49(15) . . ? C25 C24 H24A 109.3 . . ? C23 C24 H24A 109.3 . . ? C25 C24 H24B 109.3 . . ? C23 C24 H24B 109.3 . . ? H24A C24 H24B 108.0 . . ? C24 C25 C26 110.74(15) . . ? C24 C25 H25A 109.5 . . ? C26 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? C26 C25 H25B 109.5 . . ? H25A C25 H25B 108.1 . . ? C27 C26 C25 110.29(14) . . ? C27 C26 H26A 109.6 . . ? C25 C26 H26A 109.6 . . ? C27 C26 H26B 109.6 . . ? C25 C26 H26B 109.6 . . ? H26A C26 H26B 108.1 . . ? C22 C27 C26 110.42(15) . . ? C22 C27 H27A 109.6 . . ? C26 C27 H27A 109.6 . . ? C22 C27 H27B 109.6 . . ? C26 C27 H27B 109.6 . . ? H27A C27 H27B 108.1 . . ? C20 N1 C21 111.78(13) . . ? C20 N1 C22 120.99(15) . . ? C21 N1 C22 127.22(15) . . ? C9 O3 C8 118.58(13) . . ? _diffrn_measured_fraction_theta_max 0.833 _diffrn_reflns_theta_full 29.14 _diffrn_measured_fraction_theta_full 0.833 _refine_diff_density_max 0.768 _refine_diff_density_min -0.386 _refine_diff_density_rms 0.060