# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2002 data_k01mcw1a (compound 5) _journal_coden_Cambridge 182 _publ_requested_journal 'Chemical Communications' _database_code_CSD 178159 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C30 H28 N4 O4' _chemical_formula_weight 508.5 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 Pbca loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' _cell_length_a 9.20400(10) _cell_length_b 16.1930(2) _cell_length_c 34.3440(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 5118.64(11) _cell_formula_units_Z 8 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 25 _cell_measurement_theta_min 12 _cell_measurement_theta_max 18 _exptl_crystal_description Tabloid _exptl_crystal_colour Deep_Yellow _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.13 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.320 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2144 _exptl_absorpt_coefficient_mu 0.089 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.9737 _exptl_absorpt_correction_T_max 0.9889 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 KappaCCD _diffrn_measurement_method KappaCCD _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 40645 _diffrn_reflns_av_R_equivalents 0.0911 _diffrn_reflns_av_sigmaI/netI 0.0609 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -45 _diffrn_reflns_limit_l_max 45 _diffrn_reflns_theta_min 3.56 _diffrn_reflns_theta_max 28.26 _reflns_number_total 6112 _reflns_number_gt 3998 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction 'Denzo and Scalepack (otwinowski & Minor, 1997 _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEX (P.McArdle, 1995)' _computing_publication_material 'SHELXL-97/2 (Sheldrick,1997)' _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^)+(0.0756P)^2^+3.1529P] 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 6112 _refine_ls_number_parameters 351 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1016 _refine_ls_R_factor_gt 0.0594 _refine_ls_wR_factor_ref 0.1606 _refine_ls_wR_factor_gt 0.1352 _refine_ls_goodness_of_fit_ref 0.957 _refine_ls_restrained_S_all 0.957 _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_symetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.2777(2) -0.05576(16) -0.06811(6) 0.0711(7) Uani 1 1 d . . . O2 O 0.36061(18) -0.13061(11) -0.11589(5) 0.0490(5) Uani 1 1 d . . . O3 O 0.81079(17) -0.04215(10) -0.17263(5) 0.0389(4) Uani 1 1 d . . . O4 O 0.98644(17) -0.00466(11) -0.13482(5) 0.0444(4) Uani 1 1 d . . . N1 N 0.3763(2) -0.07803(14) -0.09022(6) 0.0444(5) Uani 1 1 d . . . N2 N 0.85581(19) -0.01997(10) -0.14086(5) 0.0311(4) Uani 1 1 d . . . N3 N 0.9274(2) 0.06019(11) -0.06685(5) 0.0325(4) Uani 1 1 d . . . N4 N 0.95731(19) 0.09355(11) -0.03075(5) 0.0318(4) Uani 1 1 d . . . C1 C 0.5173(2) -0.03960(14) -0.08552(6) 0.0341(5) Uani 1 1 d . . . C2 C 0.5475(2) 0.00366(16) -0.05114(6) 0.0402(6) Uani 1 1 d . . . H2 H 0.4739 0.0104 -0.0320 0.048 Uiso 1 1 calc R . . C3 C 0.6822(2) 0.03603(15) -0.04514(6) 0.0379(5) Uani 1 1 d . . . H3 H 0.7021 0.0642 -0.0215 0.045 Uiso 1 1 calc R . . C4 C 0.7932(2) 0.02853(13) -0.07348(6) 0.0305(5) Uani 1 1 d . . . C5 C 0.7547(2) -0.01150(12) -0.10888(6) 0.0282(4) Uani 1 1 d . . . C6 C 0.6180(2) -0.04554(12) -0.11464(6) 0.0298(5) Uani 1 1 d . . . H6 H 0.5948 -0.0725 -0.1384 0.036 Uiso 1 1 calc R . . C7 C 1.0781(2) 0.13269(13) -0.02702(6) 0.0291(4) Uani 1 1 d . . . C8 C 1.1817(3) 0.14817(18) -0.06017(7) 0.0496(7) Uani 1 1 d . . . H8A H 1.2409 0.0987 -0.0646 0.074 Uiso 1 1 calc R . . H8B H 1.2452 0.1948 -0.0537 0.074 Uiso 1 1 calc R . . H8C H 1.1265 0.1610 -0.0838 0.074 Uiso 1 1 calc R . . C9 C 1.1088(2) 0.16563(12) 0.01239(6) 0.0270(4) Uani 1 1 d . . . C10 C 1.2398(2) 0.20348(14) 0.02238(6) 0.0339(5) Uani 1 1 d . . . H10 H 1.3131 0.2100 0.0031 0.041 Uiso 1 1 calc R . . C11 C 1.2649(2) 0.23167(14) 0.05974(6) 0.0330(5) Uani 1 1 d . . . H11 H 1.3554 0.2571 0.0655 0.040 Uiso 1 1 calc R . . C12 C 1.1614(2) 0.22404(12) 0.08930(6) 0.0280(4) Uani 1 1 d . . . C13 C 1.0290(2) 0.18746(14) 0.07887(6) 0.0311(5) Uani 1 1 d . . . H13 H 0.9547 0.1822 0.0979 0.037 Uiso 1 1 calc R . . C14 C 1.0041(2) 0.15894(13) 0.04174(6) 0.0310(5) Uani 1 1 d . . . H14 H 0.9132 0.1340 0.0359 0.037 Uiso 1 1 calc R . . C15 C 1.1940(2) 0.25218(12) 0.12982(6) 0.0276(4) Uani 1 1 d . . . C16 C 1.3291(2) 0.24647(12) 0.14392(6) 0.0295(4) Uani 1 1 d . . . H16 H 1.4004 0.2229 0.1273 0.035 Uiso 1 1 calc R . . C17 C 1.3790(2) 0.27388(12) 0.18367(6) 0.0319(5) Uani 1 1 d . . . C18 C 1.2737(2) 0.33636(13) 0.19980(6) 0.0318(5) Uani 1 1 d . . . H18 H 1.3051 0.3723 0.2200 0.038 Uiso 1 1 calc R . . C19 C 1.1383(2) 0.34282(12) 0.18667(6) 0.0292(4) Uani 1 1 d . . . C20 C 1.0737(2) 0.28579(12) 0.15558(6) 0.0279(4) Uani 1 1 d . . . C21 C 0.9594(2) 0.34239(13) 0.13524(6) 0.0306(5) Uani 1 1 d . . . H21A H 1.0009 0.3687 0.1117 0.037 Uiso 1 1 calc R . . H21B H 0.8720 0.3105 0.1278 0.037 Uiso 1 1 calc R . . C22 C 0.9234(2) 0.40617(13) 0.16582(6) 0.0312(5) Uani 1 1 d . . . C23 C 1.0279(2) 0.40590(12) 0.19548(6) 0.0298(4) Uani 1 1 d . . . C24 C 1.0172(2) 0.46069(13) 0.22656(6) 0.0334(5) Uani 1 1 d . . . H24 H 1.0880 0.4606 0.2467 0.040 Uiso 1 1 calc R . . C25 C 0.9013(2) 0.51555(14) 0.22761(7) 0.0370(5) Uani 1 1 d . . . H25 H 0.8922 0.5528 0.2488 0.044 Uiso 1 1 calc R . . C26 C 0.7990(2) 0.51655(15) 0.19818(7) 0.0382(5) Uani 1 1 d . . . H26 H 0.7209 0.5549 0.1992 0.046 Uiso 1 1 calc R . . C27 C 0.8095(2) 0.46173(14) 0.16706(7) 0.0352(5) Uani 1 1 d . . . H27 H 0.7390 0.4625 0.1469 0.042 Uiso 1 1 calc R . . C28 C 1.3927(3) 0.19861(15) 0.21108(7) 0.0463(6) Uani 1 1 d . . . H28A H 1.4281 0.2169 0.2366 0.070 Uiso 1 1 calc R . . H28B H 1.4612 0.1588 0.1999 0.070 Uiso 1 1 calc R . . H28C H 1.2974 0.1724 0.2141 0.070 Uiso 1 1 calc R . . C29 C 1.5311(2) 0.31311(15) 0.17992(8) 0.0449(6) Uani 1 1 d . . . H29A H 1.5253 0.3621 0.1632 0.067 Uiso 1 1 calc R . . H29B H 1.5982 0.2730 0.1684 0.067 Uiso 1 1 calc R . . H29C H 1.5663 0.3291 0.2058 0.067 Uiso 1 1 calc R . . C30 C 0.9913(2) 0.21625(13) 0.17742(6) 0.0338(5) Uani 1 1 d . . . H30A H 0.9473 0.1786 0.1585 0.051 Uiso 1 1 calc R . . H30B H 0.9151 0.2406 0.1937 0.051 Uiso 1 1 calc R . . H30C H 1.0596 0.1856 0.1939 0.051 Uiso 1 1 calc R . . H1 H 0.994(3) 0.0504(17) -0.0855(8) 0.054(8) 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 O1 0.0437(12) 0.1116(19) 0.0578(13) -0.0147(11) 0.0174(9) -0.0341(11) O2 0.0423(10) 0.0483(10) 0.0565(12) -0.0021(8) -0.0077(8) -0.0170(8) O3 0.0447(9) 0.0415(9) 0.0306(9) -0.0074(6) 0.0008(7) -0.0055(7) O4 0.0310(9) 0.0580(11) 0.0441(10) -0.0116(8) 0.0054(7) -0.0149(7) N1 0.0384(12) 0.0573(13) 0.0375(12) 0.0062(10) 0.0003(9) -0.0175(10) N2 0.0335(10) 0.0278(9) 0.0321(10) -0.0017(7) 0.0018(8) -0.0063(7) N3 0.0296(10) 0.0391(10) 0.0289(10) -0.0042(8) -0.0011(8) -0.0069(8) N4 0.0320(10) 0.0395(10) 0.0238(9) -0.0005(7) -0.0038(7) -0.0055(8) C1 0.0300(12) 0.0415(12) 0.0309(12) 0.0074(9) -0.0028(9) -0.0104(9) C2 0.0341(13) 0.0612(16) 0.0253(12) 0.0039(10) 0.0032(9) -0.0090(11) C3 0.0356(13) 0.0549(14) 0.0232(11) -0.0016(9) -0.0024(9) -0.0084(10) C4 0.0312(12) 0.0346(11) 0.0258(11) 0.0033(8) -0.0044(8) -0.0059(8) C5 0.0303(11) 0.0279(10) 0.0262(11) 0.0020(8) 0.0003(8) -0.0039(8) C6 0.0323(12) 0.0279(10) 0.0293(11) 0.0013(8) -0.0048(8) -0.0051(8) C7 0.0251(11) 0.0327(11) 0.0294(11) -0.0016(8) 0.0001(8) -0.0021(8) C8 0.0373(14) 0.0735(19) 0.0378(15) -0.0174(12) 0.0075(10) -0.0175(12) C9 0.0268(11) 0.0295(10) 0.0248(11) 0.0017(8) -0.0004(8) -0.0032(8) C10 0.0280(11) 0.0427(13) 0.0309(12) -0.0001(9) 0.0026(9) -0.0087(9) C11 0.0274(11) 0.0386(12) 0.0330(12) 0.0011(9) -0.0021(9) -0.0091(9) C12 0.0289(11) 0.0271(10) 0.0279(11) 0.0032(8) -0.0059(8) -0.0041(8) C13 0.0261(11) 0.0416(12) 0.0257(11) 0.0010(8) 0.0001(8) -0.0079(9) C14 0.0230(11) 0.0404(12) 0.0297(11) 0.0009(9) -0.0022(8) -0.0082(8) C15 0.0295(11) 0.0262(10) 0.0270(11) 0.0039(8) -0.0044(8) -0.0065(8) C16 0.0310(12) 0.0265(10) 0.0308(11) 0.0022(8) -0.0043(8) -0.0032(8) C17 0.0322(12) 0.0285(10) 0.0350(12) -0.0009(8) -0.0133(9) -0.0007(8) C18 0.0338(12) 0.0281(10) 0.0336(12) -0.0020(8) -0.0102(9) -0.0041(9) C19 0.0327(11) 0.0285(10) 0.0264(11) 0.0017(8) -0.0046(8) -0.0066(8) C20 0.0270(11) 0.0304(10) 0.0263(11) 0.0022(8) -0.0043(8) -0.0062(8) C21 0.0271(11) 0.0362(11) 0.0286(11) 0.0019(8) -0.0049(8) -0.0027(8) C22 0.0254(11) 0.0368(11) 0.0315(12) 0.0039(9) 0.0008(8) -0.0062(9) C23 0.0272(11) 0.0288(10) 0.0334(11) 0.0039(8) -0.0012(8) -0.0072(8) C24 0.0348(12) 0.0332(11) 0.0323(12) 0.0010(9) 0.0003(9) -0.0080(9) C25 0.0388(13) 0.0345(12) 0.0376(13) 0.0004(9) 0.0099(10) -0.0060(9) C26 0.0309(12) 0.0409(13) 0.0429(14) 0.0055(10) 0.0096(10) 0.0016(9) C27 0.0239(11) 0.0444(13) 0.0373(13) 0.0075(9) 0.0027(9) -0.0023(9) C28 0.0638(17) 0.0357(13) 0.0395(14) -0.0007(10) -0.0212(12) 0.0074(11) C29 0.0315(13) 0.0420(13) 0.0613(17) -0.0108(11) -0.0137(11) -0.0013(10) C30 0.0394(12) 0.0353(11) 0.0268(11) 0.0007(9) 0.0006(9) -0.0126(9) _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 N1 1.237(3) . ? O2 N1 1.234(3) . ? O3 N2 1.221(2) . ? O4 N2 1.245(2) . ? N1 C1 1.448(3) . ? N2 C5 1.446(3) . ? N3 C4 1.356(3) . ? N3 N4 1.380(2) . ? N3 H1 0.90(3) . ? N4 C7 1.287(3) . ? C1 C6 1.367(3) . ? C1 C2 1.401(3) . ? C2 C3 1.362(3) . ? C2 H2 0.9500 . ? C3 C4 1.416(3) . ? C3 H3 0.9500 . ? C4 C5 1.423(3) . ? C5 C6 1.387(3) . ? C6 H6 0.9500 . ? C7 C9 1.482(3) . ? C7 C8 1.506(3) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 C14 1.399(3) . ? C9 C10 1.396(3) . ? C10 C11 1.381(3) . ? C10 H10 0.9500 . ? C11 C12 1.398(3) . ? C11 H11 0.9500 . ? C12 C13 1.401(3) . ? C12 C15 1.494(3) . ? C13 C14 1.376(3) . ? C13 H13 0.9500 . ? C14 H14 0.9500 . ? C15 C16 1.338(3) . ? C15 C20 1.518(3) . ? C16 C17 1.507(3) . ? C16 H16 0.9500 . ? C17 C18 1.506(3) . ? C17 C29 1.542(3) . ? C17 C28 1.545(3) . ? C18 C19 1.330(3) . ? C18 H18 0.9500 . ? C19 C23 1.473(3) . ? C19 C20 1.532(3) . ? C20 C30 1.551(3) . ? C20 C21 1.560(3) . ? C21 C22 1.510(3) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C27 1.382(3) . ? C22 C23 1.401(3) . ? C23 C24 1.391(3) . ? C24 C25 1.389(3) . ? C24 H24 0.9500 . ? C25 C26 1.382(3) . ? C25 H25 0.9500 . ? C26 C27 1.393(3) . ? C26 H26 0.9500 . ? C27 H27 0.9500 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? 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 O2 N1 O1 123.7(2) . . ? O2 N1 C1 118.7(2) . . ? O1 N1 C1 117.6(2) . . ? O3 N2 O4 122.35(18) . . ? O3 N2 C5 119.21(17) . . ? O4 N2 C5 118.44(17) . . ? C4 N3 N4 118.71(18) . . ? C4 N3 H1 115.9(18) . . ? N4 N3 H1 124.7(18) . . ? C7 N4 N3 117.04(17) . . ? C6 C1 C2 121.13(19) . . ? C6 C1 N1 119.7(2) . . ? C2 C1 N1 119.1(2) . . ? C3 C2 C1 120.1(2) . . ? C3 C2 H2 120.0 . . ? C1 C2 H2 120.0 . . ? C2 C3 C4 121.3(2) . . ? C2 C3 H3 119.3 . . ? C4 C3 H3 119.3 . . ? N3 C4 C3 120.61(19) . . ? N3 C4 C5 122.87(19) . . ? C3 C4 C5 116.50(18) . . ? C6 C5 C4 121.92(19) . . ? C6 C5 N2 115.96(18) . . ? C4 C5 N2 122.11(18) . . ? C1 C6 C5 118.87(19) . . ? C1 C6 H6 120.6 . . ? C5 C6 H6 120.6 . . ? N4 C7 C9 115.64(18) . . ? N4 C7 C8 123.65(19) . . ? C9 C7 C8 120.67(18) . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C14 C9 C10 116.90(19) . . ? C14 C9 C7 119.95(18) . . ? C10 C9 C7 123.14(18) . . ? C11 C10 C9 121.17(19) . . ? C11 C10 H10 119.4 . . ? C9 C10 H10 119.4 . . ? C10 C11 C12 122.13(19) . . ? C10 C11 H11 118.9 . . ? C12 C11 H11 118.9 . . ? C11 C12 C13 116.37(18) . . ? C11 C12 C15 120.84(18) . . ? C13 C12 C15 122.78(18) . . ? C14 C13 C12 121.62(19) . . ? C14 C13 H13 119.2 . . ? C12 C13 H13 119.2 . . ? C13 C14 C9 121.80(19) . . ? C13 C14 H14 119.1 . . ? C9 C14 H14 119.1 . . ? C16 C15 C12 120.17(19) . . ? C16 C15 C20 119.44(18) . . ? C12 C15 C20 120.38(17) . . ? C15 C16 C17 126.2(2) . . ? C15 C16 H16 116.9 . . ? C17 C16 H16 116.9 . . ? C16 C17 C18 109.57(16) . . ? C16 C17 C29 108.79(19) . . ? C18 C17 C29 109.74(17) . . ? C16 C17 C28 110.14(17) . . ? C18 C17 C28 110.99(19) . . ? C29 C17 C28 107.57(19) . . ? C19 C18 C17 122.07(19) . . ? C19 C18 H18 119.0 . . ? C17 C18 H18 119.0 . . ? C18 C19 C23 129.19(19) . . ? C18 C19 C20 123.6(2) . . ? C23 C19 C20 107.07(17) . . ? C15 C20 C19 109.84(16) . . ? C15 C20 C30 112.21(17) . . ? C19 C20 C30 106.87(16) . . ? C15 C20 C21 116.18(16) . . ? C19 C20 C21 102.68(16) . . ? C30 C20 C21 108.27(17) . . ? C22 C21 C20 103.82(16) . . ? C22 C21 H21A 111.0 . . ? C20 C21 H21A 111.0 . . ? C22 C21 H21B 111.0 . . ? C20 C21 H21B 111.0 . . ? H21A C21 H21B 109.0 . . ? C27 C22 C23 120.0(2) . . ? C27 C22 C21 129.32(19) . . ? C23 C22 C21 110.65(18) . . ? C24 C23 C22 120.5(2) . . ? C24 C23 C19 130.45(19) . . ? C22 C23 C19 109.05(18) . . ? C25 C24 C23 118.8(2) . . ? C25 C24 H24 120.6 . . ? C23 C24 H24 120.6 . . ? C26 C25 C24 120.8(2) . . ? C26 C25 H25 119.6 . . ? C24 C25 H25 119.6 . . ? C25 C26 C27 120.4(2) . . ? C25 C26 H26 119.8 . . ? C27 C26 H26 119.8 . . ? C22 C27 C26 119.4(2) . . ? C22 C27 H27 120.3 . . ? C26 C27 H27 120.3 . . ? C17 C28 H28A 109.5 . . ? C17 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C17 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C17 C29 H29A 109.5 . . ? C17 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C17 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C20 C30 H30A 109.5 . . ? C20 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C20 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.963 _diffrn_reflns_theta_full 28.26 _diffrn_measured_fraction_theta_full 0.963 _refine_diff_density_max 0.343 _refine_diff_density_min -0.323 _refine_diff_density_rms 0.050