# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C # This journal is © The Royal Society of Chemistry 2014 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_f _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C26 H14' _chemical_formula_weight 326.37 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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' _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 16.2914(19) _cell_length_b 5.1448(6) _cell_length_c 19.056(2) _cell_angle_alpha 90.00 _cell_angle_beta 97.021(6) _cell_angle_gamma 90.00 _cell_volume 1585.2(3) _cell_formula_units_Z 4 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description needle _exptl_crystal_colour red _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.368 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 680 _exptl_absorpt_coefficient_mu 0.592 _exptl_absorpt_correction_type 'multi scan' _exptl_absorpt_correction_T_min 0.788 _exptl_absorpt_correction_T_max 1 _exptl_absorpt_process_details Sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _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 5139 _diffrn_reflns_av_R_equivalents 0.0463 _diffrn_reflns_av_sigmaI/netI 0.0443 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 3.37 _diffrn_reflns_theta_max 57.96 _reflns_number_total 1952 _reflns_number_gt 1679 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0600P)^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 constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0014(6) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 1952 _refine_ls_number_parameters 236 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0665 _refine_ls_R_factor_gt 0.0595 _refine_ls_wR_factor_ref 0.1829 _refine_ls_wR_factor_gt 0.1786 _refine_ls_goodness_of_fit_ref 2.085 _refine_ls_restrained_S_all 2.085 _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 0.94126(16) 0.8431(5) 0.53109(14) 0.0491(7) Uani 1 1 d . . . C2 C 0.98869(16) 1.0417(5) 0.56776(13) 0.0478(7) Uani 1 1 d . . . C3 C 1.04760(15) 1.2019(5) 0.53972(14) 0.0482(7) Uani 1 1 d . . . C4 C 1.08771(18) 1.3926(5) 0.58778(15) 0.0575(8) Uani 1 1 d . . . H4 H 1.1260 1.5066 0.5723 0.069 Uiso 1 1 calc R . . C5 C 1.07000(19) 1.4064(6) 0.65503(17) 0.0617(8) Uani 1 1 d . . . H5 H 1.0975 1.5293 0.6851 0.074 Uiso 1 1 calc R . . C6 C 1.01143(17) 1.2420(5) 0.68194(15) 0.0595(8) Uani 1 1 d . . . H6 H 1.0009 1.2570 0.7287 0.071 Uiso 1 1 calc R . . C7 C 0.97070(17) 1.0614(5) 0.63822(14) 0.0515(7) Uani 1 1 d . . . C8 C 0.90696(17) 0.8645(5) 0.64655(15) 0.0524(7) Uani 1 1 d . . . C9 C 0.86696(19) 0.8018(6) 0.70337(16) 0.0633(9) Uani 1 1 d . . . H9 H 0.8783 0.8912 0.7459 0.076 Uiso 1 1 calc R . . C10 C 0.8092(2) 0.6024(6) 0.69636(18) 0.0680(9) Uani 1 1 d . . . H10 H 0.7816 0.5588 0.7346 0.082 Uiso 1 1 calc R . . C11 C 0.79223(19) 0.4689(6) 0.63428(18) 0.0689(9) Uani 1 1 d . . . H11 H 0.7538 0.3344 0.6311 0.083 Uiso 1 1 calc R . . C12 C 0.83183(18) 0.5317(5) 0.57539(16) 0.0620(8) Uani 1 1 d . . . H12 H 0.8199 0.4414 0.5331 0.074 Uiso 1 1 calc R . . C13 C 0.88922(16) 0.7317(5) 0.58158(15) 0.0528(7) Uani 1 1 d . . . C14 C 0.55699(18) 0.4640(5) 0.44933(14) 0.0575(8) Uani 1 1 d . . . C15 C 0.62391(18) 0.3638(5) 0.41112(15) 0.0551(8) Uani 1 1 d . . . C16 C 0.6493(2) 0.4345(5) 0.34620(18) 0.0710(10) Uani 1 1 d . . . H16 H 0.6231 0.5678 0.3191 0.085 Uiso 1 1 calc R . . C17 C 0.7165(2) 0.2962(6) 0.32293(17) 0.0735(9) Uani 1 1 d . . . H17 H 0.7349 0.3373 0.2800 0.088 Uiso 1 1 calc R . . C18 C 0.7539(2) 0.1026(6) 0.36414(17) 0.0712(9) Uani 1 1 d . . . H18 H 0.7982 0.0150 0.3486 0.085 Uiso 1 1 calc R . . C19 C 0.7290(2) 0.0324(6) 0.42702(17) 0.0717(10) Uani 1 1 d . . . H19 H 0.7556 -0.1013 0.4537 0.086 Uiso 1 1 calc R . . C20 C 0.66429(19) 0.1622(5) 0.45015(16) 0.0609(8) Uani 1 1 d . . . C21 C 0.62311(18) 0.1285(5) 0.51503(15) 0.0588(8) Uani 1 1 d . . . C22 C 0.6333(2) -0.0345(6) 0.57110(17) 0.0683(10) Uani 1 1 d . . . H22 H 0.6746 -0.1602 0.5745 0.082 Uiso 1 1 calc R . . C23 C 0.57973(19) -0.0116(6) 0.62533(16) 0.0673(9) Uani 1 1 d . . . H23 H 0.5878 -0.1231 0.6640 0.081 Uiso 1 1 calc R . . C24 C 0.51850(19) 0.1641(5) 0.62249(16) 0.0655(9) Uani 1 1 d . . . H24 H 0.4849 0.1706 0.6586 0.079 Uiso 1 1 calc R . . C25 C 0.50429(18) 0.3436(5) 0.56370(14) 0.0550(8) Uani 1 1 d . . . C26 C 0.55827(16) 0.3167(5) 0.51166(15) 0.0525(8) 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 0.0468(16) 0.0458(14) 0.0535(16) 0.0016(14) 0.0010(13) 0.0038(12) C2 0.0497(16) 0.0447(14) 0.0481(16) 0.0001(13) 0.0021(12) 0.0059(11) C3 0.0456(16) 0.0420(14) 0.0554(17) -0.0017(13) -0.0006(13) 0.0034(11) C4 0.0588(19) 0.0529(16) 0.0592(18) -0.0043(15) 0.0005(14) -0.0012(13) C5 0.0587(19) 0.0598(17) 0.0644(19) -0.0143(15) -0.0017(15) -0.0008(13) C6 0.064(2) 0.0621(17) 0.0517(16) -0.0065(15) 0.0035(14) 0.0079(14) C7 0.0514(17) 0.0509(15) 0.0516(16) 0.0003(14) 0.0043(13) 0.0082(12) C8 0.0506(18) 0.0520(15) 0.0543(17) 0.0036(14) 0.0060(13) 0.0086(12) C9 0.066(2) 0.0652(18) 0.0595(18) 0.0036(16) 0.0108(16) 0.0093(15) C10 0.064(2) 0.0724(19) 0.070(2) 0.0117(18) 0.0186(16) 0.0024(16) C11 0.059(2) 0.0628(18) 0.085(2) 0.0135(18) 0.0069(17) -0.0057(14) C12 0.061(2) 0.0607(17) 0.0633(19) 0.0025(16) 0.0028(15) 0.0001(14) C13 0.0480(16) 0.0515(15) 0.0583(17) 0.0065(14) 0.0047(13) 0.0058(12) C14 0.0622(19) 0.0531(16) 0.0554(18) -0.0081(15) -0.0006(14) -0.0091(14) C15 0.0581(18) 0.0524(16) 0.0534(17) -0.0079(14) 0.0009(14) -0.0049(13) C16 0.078(2) 0.0553(17) 0.075(2) 0.0005(17) -0.0111(18) -0.0019(15) C17 0.077(2) 0.078(2) 0.066(2) -0.0027(18) 0.0132(18) -0.0034(18) C18 0.068(2) 0.074(2) 0.071(2) -0.0076(19) 0.0097(17) 0.0093(16) C19 0.076(2) 0.0650(19) 0.071(2) -0.0039(18) -0.0015(18) 0.0068(17) C20 0.064(2) 0.0549(16) 0.0599(18) -0.0046(15) -0.0079(15) -0.0043(14) C21 0.068(2) 0.0483(15) 0.0565(18) -0.0017(15) -0.0080(15) -0.0008(13) C22 0.077(2) 0.0560(18) 0.066(2) 0.0067(16) -0.0138(17) 0.0014(14) C23 0.078(2) 0.0612(17) 0.0596(19) 0.0098(16) -0.0048(17) -0.0001(16) C24 0.074(2) 0.0577(17) 0.0619(18) 0.0003(16) -0.0035(16) -0.0006(14) C25 0.068(2) 0.0452(15) 0.0481(16) 0.0031(14) -0.0071(14) -0.0086(13) C26 0.0542(18) 0.0416(14) 0.0581(17) -0.0033(14) -0.0074(14) -0.0009(12) _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 C3 1.403(4) 3_776 ? C1 C2 1.413(3) . ? C1 C13 1.474(4) . ? C2 C7 1.413(4) . ? C2 C3 1.418(4) . ? C3 C1 1.403(4) 3_776 ? C3 C4 1.443(4) . ? C4 C5 1.349(4) . ? C4 H4 0.9300 . ? C5 C6 1.417(4) . ? C5 H5 0.9300 . ? C6 C7 1.365(4) . ? C6 H6 0.9300 . ? C7 C8 1.473(4) . ? C8 C9 1.369(4) . ? C8 C13 1.412(4) . ? C9 C10 1.387(4) . ? C9 H9 0.9300 . ? C10 C11 1.367(4) . ? C10 H10 0.9300 . ? C11 C12 1.399(4) . ? C11 H11 0.9300 . ? C12 C13 1.386(4) . ? C12 H12 0.9300 . ? C14 C25 1.406(4) 3_666 ? C14 C26 1.407(4) . ? C14 C15 1.476(4) . ? C15 C20 1.393(4) . ? C15 C16 1.400(4) . ? C16 C17 1.422(5) . ? C16 H16 0.9300 . ? C17 C18 1.365(4) . ? C17 H17 0.9300 . ? C18 C19 1.360(4) . ? C18 H18 0.9300 . ? C19 C20 1.366(4) . ? C19 H19 0.9300 . ? C20 C21 1.487(4) . ? C21 C22 1.353(4) . ? C21 C26 1.429(4) . ? C22 C23 1.437(4) . ? C22 H22 0.9300 . ? C23 C24 1.342(4) . ? C23 H23 0.9300 . ? C24 C25 1.449(4) . ? C24 H24 0.9300 . ? C25 C14 1.406(4) 3_666 ? C25 C26 1.410(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 C3 C1 C2 117.9(2) 3_776 . ? C3 C1 C13 135.7(2) 3_776 . ? C2 C1 C13 106.4(2) . . ? C1 C2 C7 110.9(3) . . ? C1 C2 C3 126.0(2) . . ? C7 C2 C3 123.0(2) . . ? C1 C3 C2 116.1(2) 3_776 . ? C1 C3 C4 128.4(3) 3_776 . ? C2 C3 C4 115.5(2) . . ? C5 C4 C3 120.4(3) . . ? C5 C4 H4 119.8 . . ? C3 C4 H4 119.8 . . ? C4 C5 C6 122.9(3) . . ? C4 C5 H5 118.5 . . ? C6 C5 H5 118.5 . . ? C7 C6 C5 119.0(3) . . ? C7 C6 H6 120.5 . . ? C5 C6 H6 120.5 . . ? C6 C7 C2 119.1(3) . . ? C6 C7 C8 134.3(3) . . ? C2 C7 C8 106.5(2) . . ? C9 C8 C13 120.9(3) . . ? C9 C8 C7 131.1(3) . . ? C13 C8 C7 108.0(3) . . ? C8 C9 C10 118.7(3) . . ? C8 C9 H9 120.6 . . ? C10 C9 H9 120.6 . . ? C11 C10 C9 121.2(3) . . ? C11 C10 H10 119.4 . . ? C9 C10 H10 119.4 . . ? C10 C11 C12 120.9(3) . . ? C10 C11 H11 119.5 . . ? C12 C11 H11 119.5 . . ? C13 C12 C11 118.4(3) . . ? C13 C12 H12 120.8 . . ? C11 C12 H12 120.8 . . ? C12 C13 C8 119.8(3) . . ? C12 C13 C1 132.0(3) . . ? C8 C13 C1 108.2(2) . . ? C25 C14 C26 117.7(3) 3_666 . ? C25 C14 C15 135.2(3) 3_666 . ? C26 C14 C15 107.0(2) . . ? C20 C15 C16 119.6(3) . . ? C20 C15 C14 109.0(3) . . ? C16 C15 C14 131.4(3) . . ? C15 C16 C17 117.9(3) . . ? C15 C16 H16 121.1 . . ? C17 C16 H16 121.0 . . ? C18 C17 C16 119.5(3) . . ? C18 C17 H17 120.3 . . ? C16 C17 H17 120.3 . . ? C19 C18 C17 122.8(3) . . ? C19 C18 H18 118.6 . . ? C17 C18 H18 118.6 . . ? C18 C19 C20 118.6(3) . . ? C18 C19 H19 120.7 . . ? C20 C19 H19 120.7 . . ? C19 C20 C15 121.6(3) . . ? C19 C20 C21 131.0(3) . . ? C15 C20 C21 107.4(3) . . ? C22 C21 C26 118.3(3) . . ? C22 C21 C20 134.8(3) . . ? C26 C21 C20 106.9(2) . . ? C21 C22 C23 119.4(3) . . ? C21 C22 H22 120.3 . . ? C23 C22 H22 120.3 . . ? C24 C23 C22 122.7(3) . . ? C24 C23 H23 118.7 . . ? C22 C23 H23 118.7 . . ? C23 C24 C25 120.5(3) . . ? C23 C24 H24 119.7 . . ? C25 C24 H24 119.7 . . ? C14 C25 C26 115.8(2) 3_666 . ? C14 C25 C24 128.9(3) 3_666 . ? C26 C25 C24 115.3(3) . . ? C14 C26 C25 126.5(2) . . ? C14 C26 C21 109.7(3) . . ? C25 C26 C21 123.8(3) . . ? 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 C3 C1 C2 C7 -179.6(2) 3_776 . . . ? C13 C1 C2 C7 0.6(3) . . . . ? C3 C1 C2 C3 -0.3(4) 3_776 . . . ? C13 C1 C2 C3 180.0(2) . . . . ? C1 C2 C3 C1 0.3(4) . . . 3_776 ? C7 C2 C3 C1 179.6(2) . . . 3_776 ? C1 C2 C3 C4 179.6(2) . . . . ? C7 C2 C3 C4 -1.1(3) . . . . ? C1 C3 C4 C5 -179.2(3) 3_776 . . . ? C2 C3 C4 C5 1.6(4) . . . . ? C3 C4 C5 C6 -1.0(4) . . . . ? C4 C5 C6 C7 -0.1(4) . . . . ? C5 C6 C7 C2 0.6(4) . . . . ? C5 C6 C7 C8 -179.2(3) . . . . ? C1 C2 C7 C6 179.4(2) . . . . ? C3 C2 C7 C6 0.0(4) . . . . ? C1 C2 C7 C8 -0.7(3) . . . . ? C3 C2 C7 C8 179.9(2) . . . . ? C6 C7 C8 C9 0.6(5) . . . . ? C2 C7 C8 C9 -179.2(3) . . . . ? C6 C7 C8 C13 -179.6(3) . . . . ? C2 C7 C8 C13 0.5(3) . . . . ? C13 C8 C9 C10 0.9(4) . . . . ? C7 C8 C9 C10 -179.4(3) . . . . ? C8 C9 C10 C11 0.2(4) . . . . ? C9 C10 C11 C12 -0.9(5) . . . . ? C10 C11 C12 C13 0.4(4) . . . . ? C11 C12 C13 C8 0.7(4) . . . . ? C11 C12 C13 C1 179.4(3) . . . . ? C9 C8 C13 C12 -1.3(4) . . . . ? C7 C8 C13 C12 178.9(2) . . . . ? C9 C8 C13 C1 179.6(2) . . . . ? C7 C8 C13 C1 -0.2(3) . . . . ? C3 C1 C13 C12 1.2(5) 3_776 . . . ? C2 C1 C13 C12 -179.1(3) . . . . ? C3 C1 C13 C8 -179.9(3) 3_776 . . . ? C2 C1 C13 C8 -0.2(3) . . . . ? C25 C14 C15 C20 -178.3(3) 3_666 . . . ? C26 C14 C15 C20 -0.3(3) . . . . ? C25 C14 C15 C16 0.6(5) 3_666 . . . ? C26 C14 C15 C16 178.6(3) . . . . ? C20 C15 C16 C17 -0.4(4) . . . . ? C14 C15 C16 C17 -179.2(3) . . . . ? C15 C16 C17 C18 -0.3(4) . . . . ? C16 C17 C18 C19 0.7(5) . . . . ? C17 C18 C19 C20 -0.4(5) . . . . ? C18 C19 C20 C15 -0.3(4) . . . . ? C18 C19 C20 C21 179.2(3) . . . . ? C16 C15 C20 C19 0.7(4) . . . . ? C14 C15 C20 C19 179.8(3) . . . . ? C16 C15 C20 C21 -178.9(2) . . . . ? C14 C15 C20 C21 0.2(3) . . . . ? C19 C20 C21 C22 -0.8(5) . . . . ? C15 C20 C21 C22 178.7(3) . . . . ? C19 C20 C21 C26 -179.5(3) . . . . ? C15 C20 C21 C26 0.0(3) . . . . ? C26 C21 C22 C23 -0.7(4) . . . . ? C20 C21 C22 C23 -179.2(3) . . . . ? C21 C22 C23 C24 0.9(4) . . . . ? C22 C23 C24 C25 -0.7(4) . . . . ? C23 C24 C25 C14 178.6(3) . . . 3_666 ? C23 C24 C25 C26 0.3(4) . . . . ? C25 C14 C26 C25 -0.7(4) 3_666 . . . ? C15 C14 C26 C25 -179.1(2) . . . . ? C25 C14 C26 C21 178.7(2) 3_666 . . . ? C15 C14 C26 C21 0.3(3) . . . . ? C14 C25 C26 C14 0.7(4) 3_666 . . . ? C24 C25 C26 C14 179.2(2) . . . . ? C14 C25 C26 C21 -178.7(2) 3_666 . . . ? C24 C25 C26 C21 -0.1(4) . . . . ? C22 C21 C26 C14 -179.1(2) . . . . ? C20 C21 C26 C14 -0.2(3) . . . . ? C22 C21 C26 C25 0.3(4) . . . . ? C20 C21 C26 C25 179.3(2) . . . . ? _diffrn_measured_fraction_theta_max 0.884 _diffrn_reflns_theta_full 57.96 _diffrn_measured_fraction_theta_full 0.884 _refine_diff_density_max 0.357 _refine_diff_density_min -0.162 _refine_diff_density_rms 0.048 _database_code_depnum_ccdc_archive 'CCDC 969284'