# Supplementary Material (ESI) for Polymer Chemistry # This journal is (c) The Royal Society of Chemistry 2010 data_sgh1z _database_code_depnum_ccdc_archive 'CCDC 761296' #TrackingRef '12.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C22 H19 N' _chemical_formula_weight 297.38 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' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M Pbca 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 16.1137(8) _cell_length_b 8.8958(4) _cell_length_c 22.9830(12) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3294.5(3) _cell_formula_units_Z 8 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min 2.0 _cell_measurement_theta_max 25.0 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.199 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1264 _exptl_absorpt_coefficient_mu 0.069 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.979 _exptl_absorpt_correction_T_max 0.990 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 11649 _diffrn_reflns_av_R_equivalents 0.0418 _diffrn_reflns_av_sigmaI/netI 0.0419 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.77 _diffrn_reflns_theta_max 25.00 _reflns_number_total 2900 _reflns_number_gt 1938 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0735P)^2^+2.5439P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2900 _refine_ls_number_parameters 208 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0920 _refine_ls_R_factor_gt 0.0566 _refine_ls_wR_factor_ref 0.1711 _refine_ls_wR_factor_gt 0.1480 _refine_ls_goodness_of_fit_ref 1.040 _refine_ls_restrained_S_all 1.040 _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 C18 C 0.53764(16) 0.0944(3) 0.25597(12) 0.0364(7) Uani 1 1 d . . . H18A H 0.5043 0.1364 0.2847 0.044 Uiso 1 1 calc R . . C1 C 0.89631(14) 0.4293(3) 0.40306(10) 0.0278(6) Uani 1 1 d . . . H1A H 0.8659 0.4587 0.4355 0.033 Uiso 1 1 calc R . . C2 C 0.85543(16) 0.3541(3) 0.36044(11) 0.0348(6) Uani 1 1 d . . . H2A H 0.8867 0.3224 0.3287 0.042 Uiso 1 1 calc R . . N1 N 0.77113(16) 0.3197(3) 0.35956(11) 0.0540(7) Uani 1 1 d . . . C11 C 0.98215(16) 0.4667(3) 0.40186(11) 0.0327(6) Uani 1 1 d . . . C4 C 0.65720(15) 0.2082(3) 0.30329(11) 0.0288(6) Uani 1 1 d . . . H4A H 0.6204 0.2394 0.3321 0.035 Uiso 1 1 calc R . . C3 C 0.73703(16) 0.2494(3) 0.30978(11) 0.0344(6) Uani 1 1 d . . . H3A H 0.7728 0.2301 0.2789 0.041 Uiso 1 1 calc R . . C16 C 1.03977(16) 0.3895(3) 0.36807(12) 0.0381(7) Uani 1 1 d . . . H16A H 1.0230 0.3064 0.3465 0.046 Uiso 1 1 calc R . . C17 C 0.62293(16) 0.1210(3) 0.25653(11) 0.0342(6) Uani 1 1 d . . . C15 C 1.12156(17) 0.4351(3) 0.36625(13) 0.0442(7) Uani 1 1 d . . . H15A H 1.1591 0.3840 0.3427 0.053 Uiso 1 1 calc R . . C5 C 0.71617(15) 0.3567(3) 0.41062(11) 0.0337(6) Uani 1 1 d . . . C21 C 0.63404(19) -0.0294(3) 0.16949(13) 0.0466(8) Uani 1 1 d . . . H21A H 0.6666 -0.0709 0.1402 0.056 Uiso 1 1 calc R . . C22 C 0.67069(17) 0.0574(3) 0.21213(12) 0.0418(7) Uani 1 1 d . . . H22A H 0.7277 0.0738 0.2113 0.050 Uiso 1 1 calc R . . C19 C 0.50215(18) 0.0064(3) 0.21325(12) 0.0434(7) Uani 1 1 d . . . H19A H 0.4453 -0.0114 0.2138 0.052 Uiso 1 1 calc R . . C9 C 0.60584(18) 0.5039(4) 0.45218(16) 0.0565(9) Uani 1 1 d . . . H9A H 0.5659 0.5787 0.4482 0.068 Uiso 1 1 calc R . . C20 C 0.54992(19) -0.0555(3) 0.16978(13) 0.0456(8) Uani 1 1 d . . . H20A H 0.5256 -0.1141 0.1410 0.055 Uiso 1 1 calc R . . C13 C 1.09215(17) 0.6308(3) 0.43374(13) 0.0421(7) Uani 1 1 d . . . H13A H 1.1099 0.7110 0.4565 0.050 Uiso 1 1 calc R . . C12 C 1.01003(16) 0.5878(3) 0.43505(12) 0.0378(7) Uani 1 1 d . . . H12A H 0.9728 0.6402 0.4583 0.045 Uiso 1 1 calc R . . C10 C 0.65598(17) 0.4675(3) 0.40563(14) 0.0439(7) Uani 1 1 d . . . H10A H 0.6494 0.5179 0.3705 0.053 Uiso 1 1 calc R . . C14 C 1.14825(17) 0.5560(3) 0.39906(13) 0.0456(8) Uani 1 1 d . . . H14A H 1.2034 0.5865 0.3977 0.055 Uiso 1 1 calc R . . C8 C 0.61466(18) 0.4301(4) 0.50455(15) 0.0579(10) Uani 1 1 d . . . H8A H 0.5813 0.4556 0.5361 0.070 Uiso 1 1 calc R . . C6 C 0.72434(17) 0.2817(4) 0.46315(12) 0.0444(8) Uani 1 1 d . . . H6A H 0.7641 0.2067 0.4672 0.053 Uiso 1 1 calc R . . C7 C 0.67349(18) 0.3180(4) 0.50976(13) 0.0539(9) Uani 1 1 d . . . H7A H 0.6790 0.2665 0.5448 0.065 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 C18 0.0391(15) 0.0357(15) 0.0344(15) 0.0028(13) -0.0012(12) -0.0035(12) C1 0.0253(12) 0.0356(14) 0.0225(12) -0.0025(12) 0.0013(10) -0.0053(11) C2 0.0309(14) 0.0395(15) 0.0341(15) 0.0013(13) 0.0013(11) -0.0042(12) N1 0.0583(17) 0.0519(16) 0.0519(16) 0.0035(14) -0.0043(13) -0.0015(13) C11 0.0380(15) 0.0331(15) 0.0269(14) 0.0057(12) -0.0027(11) -0.0049(12) C4 0.0296(13) 0.0323(14) 0.0246(13) -0.0013(11) -0.0009(10) -0.0032(11) C3 0.0384(15) 0.0369(15) 0.0278(14) 0.0023(12) -0.0003(11) -0.0031(12) C16 0.0425(15) 0.0350(15) 0.0369(16) -0.0023(13) -0.0079(13) -0.0027(13) C17 0.0411(15) 0.0327(14) 0.0288(14) 0.0073(12) -0.0031(12) -0.0036(12) C15 0.0375(16) 0.0482(18) 0.0467(18) -0.0029(15) -0.0007(13) 0.0058(14) C5 0.0293(13) 0.0388(15) 0.0331(15) -0.0051(13) -0.0034(11) -0.0060(12) C21 0.0529(18) 0.0505(18) 0.0364(16) -0.0079(15) 0.0002(13) -0.0059(15) C22 0.0369(15) 0.0485(18) 0.0400(17) 0.0000(15) -0.0025(12) -0.0065(13) C19 0.0444(17) 0.0455(17) 0.0405(17) 0.0026(14) -0.0070(13) -0.0117(13) C9 0.0351(16) 0.055(2) 0.079(3) -0.0209(19) -0.0002(16) -0.0015(15) C20 0.0534(18) 0.0473(18) 0.0362(16) -0.0039(14) -0.0058(14) -0.0135(15) C13 0.0410(16) 0.0398(16) 0.0453(17) -0.0056(15) -0.0050(13) -0.0085(13) C12 0.0408(15) 0.0382(16) 0.0343(15) -0.0013(13) 0.0004(12) -0.0037(13) C10 0.0368(15) 0.0433(16) 0.0515(19) -0.0036(15) -0.0065(14) -0.0013(13) C14 0.0333(15) 0.0475(17) 0.0559(19) 0.0006(16) -0.0053(14) -0.0071(13) C8 0.0347(17) 0.082(3) 0.057(2) -0.033(2) 0.0106(15) -0.0161(17) C6 0.0351(15) 0.0576(19) 0.0405(17) -0.0016(15) -0.0023(12) -0.0001(14) C7 0.0414(18) 0.083(2) 0.0372(17) -0.0031(18) -0.0004(13) -0.0124(17) _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 C18 C19 1.380(4) . ? C18 C17 1.395(4) . ? C1 C2 1.357(3) . ? C1 C11 1.423(3) . ? C2 N1 1.393(3) . ? N1 C3 1.415(3) . ? N1 C5 1.506(4) . ? C11 C16 1.392(4) . ? C11 C12 1.394(4) . ? C4 C3 1.346(3) . ? C4 C17 1.436(3) . ? C16 C15 1.380(4) . ? C17 C22 1.398(4) . ? C15 C14 1.382(4) . ? C5 C6 1.385(4) . ? C5 C10 1.388(4) . ? C21 C20 1.375(4) . ? C21 C22 1.381(4) . ? C19 C20 1.376(4) . ? C9 C8 1.378(5) . ? C9 C10 1.379(4) . ? C13 C14 1.376(4) . ? C13 C12 1.378(4) . ? C8 C7 1.381(5) . ? C6 C7 1.387(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 C19 C18 C17 120.8(3) . . ? C2 C1 C11 125.0(2) . . ? C1 C2 N1 126.3(3) . . ? C2 N1 C3 119.2(2) . . ? C2 N1 C5 120.9(2) . . ? C3 N1 C5 119.9(2) . . ? C16 C11 C12 118.1(2) . . ? C16 C11 C1 122.9(2) . . ? C12 C11 C1 118.9(2) . . ? C3 C4 C17 126.7(2) . . ? C4 C3 N1 125.5(3) . . ? C15 C16 C11 120.6(3) . . ? C18 C17 C22 117.8(2) . . ? C18 C17 C4 118.5(2) . . ? C22 C17 C4 123.6(2) . . ? C16 C15 C14 120.6(3) . . ? C6 C5 C10 118.7(3) . . ? C6 C5 N1 121.2(2) . . ? C10 C5 N1 120.1(3) . . ? C20 C21 C22 120.8(3) . . ? C21 C22 C17 120.6(3) . . ? C20 C19 C18 120.8(3) . . ? C8 C9 C10 120.3(3) . . ? C21 C20 C19 119.2(3) . . ? C14 C13 C12 120.6(3) . . ? C13 C12 C11 120.8(3) . . ? C9 C10 C5 120.8(3) . . ? C13 C14 C15 119.2(3) . . ? C9 C8 C7 119.4(3) . . ? C5 C6 C7 120.3(3) . . ? C8 C7 C6 120.4(3) . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.276 _refine_diff_density_min -0.541 _refine_diff_density_rms 0.048 data_sad _database_code_depnum_ccdc_archive 'CCDC 761297' #TrackingRef '7.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C20 H17 N' _chemical_formula_weight 271.35 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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 5.5976(5) _cell_length_b 8.3168(6) _cell_length_c 31.769(3) _cell_angle_alpha 90.00 _cell_angle_beta 92.784(4) _cell_angle_gamma 90.00 _cell_volume 1477.2(2) _cell_formula_units_Z 4 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min 2.0 _cell_measurement_theta_max 25.0 _exptl_crystal_description needle _exptl_crystal_colour colourless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.220 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 576 _exptl_absorpt_coefficient_mu 0.070 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.681 _exptl_absorpt_correction_T_max 0.745 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 9575 _diffrn_reflns_av_R_equivalents 0.0386 _diffrn_reflns_av_sigmaI/netI 0.0443 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_theta_min 1.28 _diffrn_reflns_theta_max 25.05 _reflns_number_total 2584 _reflns_number_gt 1889 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0464P)^2^+0.1962P] 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 2584 _refine_ls_number_parameters 198 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0661 _refine_ls_R_factor_gt 0.0410 _refine_ls_wR_factor_ref 0.1009 _refine_ls_wR_factor_gt 0.0901 _refine_ls_goodness_of_fit_ref 1.029 _refine_ls_restrained_S_all 1.029 _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 N1 N 0.0749(2) 0.71182(15) 0.15170(4) 0.0256(3) Uani 1 1 d . . . C1 C -0.0789(3) 0.65296(18) 0.12479(5) 0.0235(4) Uani 1 1 d . . . C2 C -0.2989(3) 0.55920(19) 0.13630(5) 0.0255(4) Uani 1 1 d . . . H2B H -0.444(3) 0.6166(19) 0.1227(5) 0.029(4) Uiso 1 1 d . . . H2A H -0.314(3) 0.5633(18) 0.1667(5) 0.027(4) Uiso 1 1 d . . . C3 C 0.0423(3) 0.69952(18) 0.19574(5) 0.0246(4) Uani 1 1 d . . . C4 C -0.1361(3) 0.78613(19) 0.21464(5) 0.0303(4) Uani 1 1 d . . . H4A H -0.2408 0.8497 0.1982 0.036 Uiso 1 1 calc R . . C5 C -0.1580(3) 0.7780(2) 0.25771(5) 0.0333(4) Uani 1 1 d . . . H5A H -0.2787 0.8353 0.2701 0.040 Uiso 1 1 calc R . . C6 C -0.0015(3) 0.6851(2) 0.28254(5) 0.0343(4) Uani 1 1 d . . . H6A H -0.0168 0.6794 0.3115 0.041 Uiso 1 1 calc R . . C7 C 0.1776(3) 0.6010(2) 0.26376(5) 0.0369(4) Uani 1 1 d . . . H7A H 0.2831 0.5383 0.2802 0.044 Uiso 1 1 calc R . . C8 C 0.2015(3) 0.6092(2) 0.22071(5) 0.0314(4) Uani 1 1 d . . . H8A H 0.3248 0.5539 0.2085 0.038 Uiso 1 1 calc R . . C9 C -0.0384(3) 0.68154(18) 0.07907(5) 0.0240(4) Uani 1 1 d . . . C10 C -0.2056(3) 0.63511(19) 0.04776(5) 0.0295(4) Uani 1 1 d . . . H10A H -0.3416 0.5794 0.0550 0.035 Uiso 1 1 calc R . . C11 C -0.1729(3) 0.6706(2) 0.00580(5) 0.0372(5) Uani 1 1 d . . . H11A H -0.2875 0.6394 -0.0148 0.045 Uiso 1 1 calc R . . C12 C 0.0284(4) 0.7518(2) -0.00557(5) 0.0380(5) Uani 1 1 d . . . H12A H 0.0511 0.7746 -0.0338 0.046 Uiso 1 1 calc R . . C13 C 0.1969(3) 0.7992(2) 0.02543(5) 0.0366(5) Uani 1 1 d . . . H13A H 0.3327 0.8548 0.0180 0.044 Uiso 1 1 calc R . . C14 C 0.1639(3) 0.76404(19) 0.06714(5) 0.0300(4) Uani 1 1 d . . . H14A H 0.2785 0.7959 0.0876 0.036 Uiso 1 1 calc R . . C15 C -0.2976(3) 0.38432(18) 0.12302(4) 0.0216(4) Uani 1 1 d . . . C16 C -0.1049(3) 0.28490(18) 0.13440(5) 0.0252(4) Uani 1 1 d . . . H16A H 0.0281 0.3275 0.1491 0.030 Uiso 1 1 calc R . . C17 C -0.1097(3) 0.12320(19) 0.12402(5) 0.0299(4) Uani 1 1 d . . . H17A H 0.0194 0.0577 0.1319 0.036 Uiso 1 1 calc R . . C18 C -0.3068(3) 0.0587(2) 0.10186(5) 0.0315(4) Uani 1 1 d . . . H18A H -0.3097 -0.0497 0.0947 0.038 Uiso 1 1 calc R . . C19 C -0.4983(3) 0.15621(19) 0.09052(5) 0.0291(4) Uani 1 1 d . . . H19A H -0.6306 0.1135 0.0756 0.035 Uiso 1 1 calc R . . C20 C -0.4945(3) 0.31801(18) 0.10127(5) 0.0251(4) Uani 1 1 d . . . H20A H -0.6254 0.3826 0.0938 0.030 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 N1 0.0256(8) 0.0277(8) 0.0235(7) -0.0006(6) 0.0007(6) -0.0018(6) C1 0.0264(10) 0.0181(8) 0.0262(9) 0.0006(6) 0.0039(7) 0.0042(7) C2 0.0238(10) 0.0296(9) 0.0235(9) -0.0001(7) 0.0044(7) 0.0002(7) C3 0.0245(10) 0.0265(9) 0.0231(9) -0.0013(7) 0.0028(7) -0.0055(7) C4 0.0319(10) 0.0294(9) 0.0293(9) -0.0030(7) -0.0016(8) 0.0035(7) C5 0.0339(11) 0.0371(10) 0.0293(10) -0.0103(7) 0.0059(8) 0.0024(8) C6 0.0402(12) 0.0408(11) 0.0221(9) -0.0053(7) 0.0042(8) -0.0035(9) C7 0.0358(11) 0.0456(11) 0.0287(10) 0.0043(8) -0.0034(8) 0.0041(9) C8 0.0271(10) 0.0383(10) 0.0291(9) -0.0010(8) 0.0050(8) 0.0045(8) C9 0.0274(10) 0.0195(9) 0.0257(9) 0.0020(6) 0.0047(7) 0.0034(7) C10 0.0329(10) 0.0285(9) 0.0271(9) 0.0016(7) 0.0022(8) -0.0019(7) C11 0.0456(13) 0.0407(11) 0.0249(10) 0.0020(8) -0.0020(8) -0.0032(9) C12 0.0489(13) 0.0401(11) 0.0259(9) 0.0079(8) 0.0089(9) 0.0075(9) C13 0.0313(11) 0.0405(11) 0.0389(11) 0.0106(8) 0.0103(9) -0.0003(8) C14 0.0283(10) 0.0308(10) 0.0310(9) 0.0040(7) 0.0028(8) 0.0024(7) C15 0.0227(9) 0.0256(9) 0.0170(8) 0.0039(6) 0.0056(7) -0.0019(7) C16 0.0221(9) 0.0308(9) 0.0228(8) 0.0038(7) 0.0022(7) -0.0022(7) C17 0.0268(10) 0.0288(10) 0.0345(10) 0.0074(7) 0.0066(8) 0.0056(7) C18 0.0372(11) 0.0225(9) 0.0354(10) 0.0004(7) 0.0074(8) -0.0015(7) C19 0.0298(10) 0.0289(10) 0.0286(9) -0.0003(7) -0.0001(7) -0.0072(7) C20 0.0233(10) 0.0261(9) 0.0261(9) 0.0038(7) 0.0028(7) 0.0005(7) _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 N1 C1 1.281(2) . ? N1 C3 1.4233(18) . ? C1 C9 1.500(2) . ? C1 C2 1.517(2) . ? C2 C15 1.514(2) . ? C3 C8 1.386(2) . ? C3 C4 1.391(2) . ? C4 C5 1.382(2) . ? C5 C6 1.385(2) . ? C6 C7 1.381(2) . ? C7 C8 1.382(2) . ? C9 C10 1.387(2) . ? C9 C14 1.392(2) . ? C10 C11 1.386(2) . ? C11 C12 1.377(3) . ? C12 C13 1.388(3) . ? C13 C14 1.378(2) . ? C15 C20 1.386(2) . ? C15 C16 1.393(2) . ? C16 C17 1.385(2) . ? C17 C18 1.387(2) . ? C18 C19 1.378(2) . ? C19 C20 1.388(2) . ? 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 N1 C3 120.97(13) . . ? N1 C1 C9 117.22(14) . . ? N1 C1 C2 124.25(14) . . ? C9 C1 C2 118.53(14) . . ? C15 C2 C1 114.32(13) . . ? C8 C3 C4 119.28(14) . . ? C8 C3 N1 119.48(14) . . ? C4 C3 N1 121.07(14) . . ? C5 C4 C3 120.17(16) . . ? C4 C5 C6 120.46(15) . . ? C7 C6 C5 119.26(15) . . ? C8 C7 C6 120.62(16) . . ? C7 C8 C3 120.18(15) . . ? C10 C9 C14 118.13(14) . . ? C10 C9 C1 121.45(14) . . ? C14 C9 C1 120.33(14) . . ? C9 C10 C11 120.94(16) . . ? C12 C11 C10 120.33(17) . . ? C11 C12 C13 119.33(16) . . ? C14 C13 C12 120.27(16) . . ? C13 C14 C9 120.99(16) . . ? C20 C15 C16 118.68(15) . . ? C20 C15 C2 120.43(14) . . ? C16 C15 C2 120.79(15) . . ? C17 C16 C15 120.60(15) . . ? C16 C17 C18 120.13(16) . . ? C19 C18 C17 119.65(16) . . ? C18 C19 C20 120.23(16) . . ? C15 C20 C19 120.71(15) . . ? _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 25.05 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 0.141 _refine_diff_density_min -0.209 _refine_diff_density_rms 0.039 data_sgx002 _database_code_depnum_ccdc_archive 'CCDC 761298' #TrackingRef '9.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C26 H29 N' _chemical_formula_weight 355.50 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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/c 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 11.2839(5) _cell_length_b 11.8464(5) _cell_length_c 15.6094(7) _cell_angle_alpha 90.00 _cell_angle_beta 94.908(2) _cell_angle_gamma 90.00 _cell_volume 2078.91(16) _cell_formula_units_Z 4 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min 2.0 _cell_measurement_theta_max 25.0 _exptl_crystal_description needle _exptl_crystal_colour colourless _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.136 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 768 _exptl_absorpt_coefficient_mu 0.065 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6808 _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 44347 _diffrn_reflns_av_R_equivalents 0.0445 _diffrn_reflns_av_sigmaI/netI 0.0285 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.81 _diffrn_reflns_theta_max 30.59 _reflns_number_total 6382 _reflns_number_gt 4952 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0622P)^2^+0.5639P] 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 6382 _refine_ls_number_parameters 252 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0631 _refine_ls_R_factor_gt 0.0461 _refine_ls_wR_factor_ref 0.1320 _refine_ls_wR_factor_gt 0.1198 _refine_ls_goodness_of_fit_ref 1.032 _refine_ls_restrained_S_all 1.032 _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 N1 N 0.19499(7) 0.52041(7) 0.19204(5) 0.02141(17) Uani 1 1 d . . . C1 C 0.23753(8) 0.59926(8) 0.14783(6) 0.01900(18) Uani 1 1 d . . . C2 C 0.35467(9) 0.59175(9) 0.10784(7) 0.0242(2) Uani 1 1 d . . . H2B H 0.3872(12) 0.5162(12) 0.1207(8) 0.027(3) Uiso 1 1 d . . . H2A H 0.4115(12) 0.6507(12) 0.1374(9) 0.030(3) Uiso 1 1 d . . . C3 C 0.25389(8) 0.41686(8) 0.21305(6) 0.02045(19) Uani 1 1 d . . . C4 C 0.21582(9) 0.31746(9) 0.16961(7) 0.0230(2) Uani 1 1 d . . . C5 C 0.26037(10) 0.21440(9) 0.20169(7) 0.0283(2) Uani 1 1 d . . . H5A H 0.2361 0.1480 0.1737 0.034 Uiso 1 1 calc R . . C6 C 0.34006(10) 0.20894(9) 0.27432(8) 0.0301(2) Uani 1 1 d . . . H6A H 0.3672 0.1394 0.2956 0.036 Uiso 1 1 calc R . . C7 C 0.37890(10) 0.30773(9) 0.31486(7) 0.0271(2) Uani 1 1 d . . . H7A H 0.4336 0.3037 0.3629 0.033 Uiso 1 1 calc R . . C8 C 0.33822(9) 0.41323(8) 0.28560(6) 0.02181(19) Uani 1 1 d . . . C9 C 0.37778(9) 0.52065(9) 0.33327(7) 0.0250(2) Uani 1 1 d . . . H9A H 0.3763 0.5818 0.2909 0.030 Uiso 1 1 calc R . . C10 C 0.28953(12) 0.55119(12) 0.39836(9) 0.0422(3) Uani 1 1 d . . . H10A H 0.2108 0.5553 0.3698 0.063 Uiso 1 1 calc R . . H10B H 0.3106 0.6230 0.4238 0.063 Uiso 1 1 calc R . . H10C H 0.2917 0.4945 0.4424 0.063 Uiso 1 1 calc R . . C11 C 0.50462(11) 0.51339(11) 0.37663(8) 0.0359(3) Uani 1 1 d . . . H11A H 0.5585 0.4941 0.3345 0.054 Uiso 1 1 calc R . . H11B H 0.5080 0.4565 0.4206 0.054 Uiso 1 1 calc R . . H11C H 0.5268 0.5850 0.4019 0.054 Uiso 1 1 calc R . . C12 C 0.13212(10) 0.32206(9) 0.08802(7) 0.0275(2) Uani 1 1 d . . . H12A H 0.0952 0.3970 0.0848 0.033 Uiso 1 1 calc R . . C13 C 0.20371(13) 0.30827(13) 0.00958(8) 0.0424(3) Uani 1 1 d . . . H13A H 0.2659 0.3637 0.0117 0.064 Uiso 1 1 calc R . . H13B H 0.1521 0.3183 -0.0420 0.064 Uiso 1 1 calc R . . H13C H 0.2380 0.2341 0.0099 0.064 Uiso 1 1 calc R . . C14 C 0.03256(11) 0.23445(11) 0.08579(9) 0.0361(3) Uani 1 1 d . . . H14A H -0.0116 0.2439 0.1352 0.054 Uiso 1 1 calc R . . H14B H 0.0663 0.1600 0.0863 0.054 Uiso 1 1 calc R . . H14C H -0.0196 0.2443 0.0345 0.054 Uiso 1 1 calc R . . C15 C 0.34893(9) 0.61141(9) 0.01118(7) 0.0243(2) Uani 1 1 d . . . C16 C 0.24683(11) 0.59286(11) -0.04300(8) 0.0358(3) Uani 1 1 d . . . H16A H 0.1772 0.5700 -0.0202 0.043 Uiso 1 1 calc R . . C17 C 0.24801(14) 0.60835(14) -0.13153(9) 0.0494(4) Uani 1 1 d . . . H17A H 0.1793 0.5954 -0.1675 0.059 Uiso 1 1 calc R . . C18 C 0.35098(15) 0.64286(13) -0.16593(8) 0.0497(4) Uani 1 1 d . . . H18A H 0.3515 0.6529 -0.2250 0.060 Uiso 1 1 calc R . . C19 C 0.45331(14) 0.66244(11) -0.11243(8) 0.0405(3) Uani 1 1 d . . . H19A H 0.5225 0.6863 -0.1354 0.049 Uiso 1 1 calc R . . C20 C 0.45207(10) 0.64632(10) -0.02455(7) 0.0297(2) Uani 1 1 d . . . H20A H 0.5211 0.6590 0.0112 0.036 Uiso 1 1 calc R . . C21 C 0.16936(8) 0.70742(8) 0.14067(6) 0.01963(18) Uani 1 1 d . . . C22 C 0.05603(9) 0.71348(9) 0.17065(7) 0.0252(2) Uani 1 1 d . . . H22A H 0.0223 0.6491 0.1926 0.030 Uiso 1 1 calc R . . C23 C -0.00644(10) 0.81430(10) 0.16798(8) 0.0303(2) Uani 1 1 d . . . H23A H -0.0819 0.8171 0.1877 0.036 Uiso 1 1 calc R . . C24 C 0.04310(11) 0.91100(10) 0.13603(8) 0.0318(2) Uani 1 1 d . . . H24A H 0.0015 0.9788 0.1350 0.038 Uiso 1 1 calc R . . C25 C 0.15499(11) 0.90631(9) 0.10562(8) 0.0293(2) Uani 1 1 d . . . H25A H 0.1882 0.9710 0.0838 0.035 Uiso 1 1 calc R . . C26 C 0.21757(9) 0.80506(9) 0.10778(7) 0.0237(2) Uani 1 1 d . . . H26A H 0.2924 0.8024 0.0871 0.028 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 N1 0.0233(4) 0.0193(4) 0.0220(4) -0.0005(3) 0.0047(3) 0.0008(3) C1 0.0186(4) 0.0210(4) 0.0174(4) -0.0011(3) 0.0017(3) 0.0008(3) C2 0.0214(4) 0.0286(5) 0.0234(5) 0.0058(4) 0.0062(4) 0.0045(4) C3 0.0219(4) 0.0185(4) 0.0218(4) 0.0011(3) 0.0067(3) 0.0002(3) C4 0.0245(4) 0.0211(5) 0.0236(5) -0.0014(4) 0.0035(4) 0.0005(4) C5 0.0326(5) 0.0194(5) 0.0327(6) -0.0028(4) 0.0018(4) 0.0014(4) C6 0.0348(6) 0.0212(5) 0.0339(6) 0.0033(4) 0.0014(5) 0.0037(4) C7 0.0300(5) 0.0260(5) 0.0250(5) 0.0031(4) 0.0001(4) 0.0019(4) C8 0.0244(4) 0.0210(5) 0.0206(4) 0.0000(3) 0.0053(4) -0.0007(3) C9 0.0296(5) 0.0237(5) 0.0219(5) -0.0013(4) 0.0033(4) -0.0028(4) C10 0.0457(7) 0.0409(7) 0.0424(7) -0.0180(6) 0.0188(6) -0.0087(6) C11 0.0350(6) 0.0360(6) 0.0353(6) -0.0032(5) -0.0040(5) -0.0051(5) C12 0.0311(5) 0.0237(5) 0.0271(5) -0.0024(4) -0.0012(4) -0.0002(4) C13 0.0424(7) 0.0577(9) 0.0272(6) -0.0052(6) 0.0024(5) -0.0102(6) C14 0.0302(5) 0.0361(6) 0.0410(7) -0.0004(5) -0.0024(5) -0.0046(5) C15 0.0281(5) 0.0221(5) 0.0237(5) 0.0027(4) 0.0079(4) 0.0082(4) C16 0.0327(6) 0.0455(7) 0.0295(6) -0.0039(5) 0.0035(4) 0.0080(5) C17 0.0536(8) 0.0659(10) 0.0272(6) -0.0069(6) -0.0049(6) 0.0235(7) C18 0.0751(10) 0.0531(9) 0.0229(6) 0.0061(6) 0.0155(6) 0.0301(8) C19 0.0573(8) 0.0336(6) 0.0342(6) 0.0088(5) 0.0255(6) 0.0153(6) C20 0.0347(5) 0.0265(5) 0.0299(5) 0.0034(4) 0.0144(4) 0.0072(4) C21 0.0211(4) 0.0199(4) 0.0181(4) -0.0008(3) 0.0025(3) 0.0011(3) C22 0.0248(5) 0.0244(5) 0.0275(5) 0.0025(4) 0.0075(4) 0.0016(4) C23 0.0280(5) 0.0302(6) 0.0340(6) 0.0007(4) 0.0108(4) 0.0067(4) C24 0.0371(6) 0.0228(5) 0.0364(6) -0.0008(4) 0.0084(5) 0.0089(4) C25 0.0366(6) 0.0189(5) 0.0332(6) 0.0007(4) 0.0084(4) -0.0004(4) C26 0.0243(4) 0.0220(5) 0.0255(5) -0.0005(4) 0.0055(4) -0.0001(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 N1 C1 1.2790(12) . ? N1 C3 1.4201(12) . ? C1 C21 1.4937(13) . ? C1 C2 1.5119(13) . ? C2 C15 1.5226(14) . ? C3 C4 1.4075(14) . ? C3 C8 1.4162(14) . ? C4 C5 1.3968(15) . ? C4 C12 1.5202(15) . ? C5 C6 1.3869(16) . ? C6 C7 1.3838(16) . ? C7 C8 1.3948(14) . ? C8 C9 1.5216(14) . ? C9 C10 1.5257(16) . ? C9 C11 1.5324(16) . ? C12 C14 1.5277(16) . ? C12 C13 1.5324(17) . ? C15 C16 1.3871(16) . ? C15 C20 1.3955(15) . ? C16 C17 1.3953(18) . ? C17 C18 1.383(2) . ? C18 C19 1.385(2) . ? C19 C20 1.3863(16) . ? C21 C26 1.3948(14) . ? C21 C22 1.4007(14) . ? C22 C23 1.3857(15) . ? C23 C24 1.3860(17) . ? C24 C25 1.3874(16) . ? C25 C26 1.3909(15) . ? 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 N1 C3 124.44(8) . . ? N1 C1 C21 116.88(8) . . ? N1 C1 C2 124.16(9) . . ? C21 C1 C2 118.84(8) . . ? C1 C2 C15 115.82(8) . . ? C4 C3 C8 121.09(9) . . ? C4 C3 N1 119.60(9) . . ? C8 C3 N1 118.69(9) . . ? C5 C4 C3 118.23(9) . . ? C5 C4 C12 120.69(9) . . ? C3 C4 C12 121.04(9) . . ? C6 C5 C4 121.47(10) . . ? C7 C6 C5 119.49(10) . . ? C6 C7 C8 121.71(10) . . ? C7 C8 C3 117.96(9) . . ? C7 C8 C9 120.98(9) . . ? C3 C8 C9 120.97(9) . . ? C8 C9 C10 110.06(9) . . ? C8 C9 C11 113.13(9) . . ? C10 C9 C11 110.94(10) . . ? C4 C12 C14 113.44(9) . . ? C4 C12 C13 109.47(10) . . ? C14 C12 C13 110.26(10) . . ? C16 C15 C20 118.74(10) . . ? C16 C15 C2 122.86(10) . . ? C20 C15 C2 118.37(10) . . ? C15 C16 C17 120.35(13) . . ? C18 C17 C16 120.20(13) . . ? C17 C18 C19 120.01(12) . . ? C18 C19 C20 119.67(13) . . ? C19 C20 C15 121.04(12) . . ? C26 C21 C22 118.46(9) . . ? C26 C21 C1 121.62(9) . . ? C22 C21 C1 119.87(9) . . ? C23 C22 C21 120.71(10) . . ? C22 C23 C24 120.23(10) . . ? C23 C24 C25 119.79(10) . . ? C24 C25 C26 120.09(10) . . ? C25 C26 C21 120.72(9) . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 30.59 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.388 _refine_diff_density_min -0.274 _refine_diff_density_rms 0.042