  
data_180921e 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C28 H23 N O' 
_chemical_formula_weight          389.47 
  
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' 
 'N'  'N'   0.0311   0.0180 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0492   0.0322 
 '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                    4.9482(6) 
_cell_length_b                    26.280(3) 
_cell_length_c                    32.363(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      4208.5(8) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     809 
_cell_measurement_theta_min     3.3310 
_cell_measurement_theta_max     48.9050 
  
_exptl_crystal_description        block 
_exptl_crystal_colour             white 
_exptl_crystal_size_max           0.40 
_exptl_crystal_size_mid           0.13 
_exptl_crystal_size_min           0.07 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.229 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1648 
_exptl_absorpt_coefficient_mu     0.572 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.8035 
_exptl_absorpt_correction_T_max   0.9611 
_exptl_absorpt_process_details    sadabs 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       293(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   'Xcalibur, Eos, Gemini' 
_diffrn_detector 'CCD plate' 
_diffrn_detector_type Eos 
_diffrn_detector_area_resol_mean 8.1281 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             8438 
_diffrn_reflns_av_R_equivalents   0.0611 
_diffrn_reflns_av_sigmaI/netI     0.0815 
_diffrn_reflns_limit_h_min        -3 
_diffrn_reflns_limit_h_max        5 
_diffrn_reflns_limit_k_min        -31 
_diffrn_reflns_limit_k_max        31 
_diffrn_reflns_limit_l_min        -38 
_diffrn_reflns_limit_l_max        29 
_diffrn_reflns_theta_min          2.73 
_diffrn_reflns_theta_max          66.03 
_reflns_number_total              3646 
_reflns_number_gt                 1809 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker FRAMBO' 
_computing_cell_refinement        'Bruker FRAMBO' 
_computing_data_reduction         'Bruker SAINT' 
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.1389P)²+5.1948P] where P=(Fo²+2Fc²)/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          3646 
_refine_ls_number_parameters      272 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1883 
_refine_ls_R_factor_gt            0.1172 
_refine_ls_wR_factor_ref          0.3626 
_refine_ls_wR_factor_gt           0.3104 
_refine_ls_goodness_of_fit_ref    1.056 
_refine_ls_restrained_S_all       1.056 
_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 0.2727(10) 0.43862(17) 0.03385(13) 0.0772(13) Uani 1 1 d . . . 
N1 N 0.7882(11) 0.2848(2) 0.21971(15) 0.0726(16) Uani 1 1 d . . . 
H1A H 0.9006 0.2847 0.2400 0.087 Uiso 1 1 calc R . . 
H1B H 0.6909 0.3113 0.2150 0.087 Uiso 1 1 calc R . . 
C1 C 0.1305(13) 0.3961(3) 0.0503(2) 0.0677(17) Uani 1 1 d . . . 
C2 C 0.2114(12) 0.3902(2) 0.09045(17) 0.0596(15) Uani 1 1 d . . . 
C3 C 0.4094(12) 0.4285(2) 0.09920(19) 0.0597(15) Uani 1 1 d . . . 
C4 C 0.4344(13) 0.4554(2) 0.06352(18) 0.0616(15) Uani 1 1 d . . . 
C5 C 0.6180(18) 0.4968(3) 0.0590(2) 0.100(3) Uani 1 1 d . . . 
H5 H 0.6331 0.5144 0.0342 0.120 Uiso 1 1 calc R . . 
C6 C 0.7728(18) 0.5100(3) 0.0930(3) 0.103(3) Uani 1 1 d . . . 
H6 H 0.8926 0.5372 0.0911 0.124 Uiso 1 1 calc R . . 
C7 C 0.7523(14) 0.4835(3) 0.1294(2) 0.0710(17) Uani 1 1 d . . . 
C8 C 0.5709(12) 0.4423(2) 0.1339(2) 0.0666(17) Uani 1 1 d . . . 
C9 C 0.5644(14) 0.4182(3) 0.1729(2) 0.0747(19) Uani 1 1 d . . . 
H9 H 0.4442 0.3915 0.1773 0.090 Uiso 1 1 calc R . . 
C10 C 0.7310(15) 0.4332(3) 0.2044(2) 0.085(2) Uani 1 1 d . . . 
H10 H 0.7279 0.4160 0.2295 0.102 Uiso 1 1 calc R . . 
C11 C 0.9061(17) 0.4745(3) 0.1989(3) 0.096(2) Uani 1 1 d . . . 
H11 H 1.0131 0.4854 0.2208 0.115 Uiso 1 1 calc R . . 
C12 C 0.9211(16) 0.4979(3) 0.1632(3) 0.091(2) Uani 1 1 d . . . 
H12 H 1.0438 0.5244 0.1598 0.109 Uiso 1 1 calc R . . 
C13 C -0.0589(13) 0.3719(3) 0.02211(19) 0.0681(17) Uani 1 1 d . . . 
C14 C -0.1315(16) 0.3969(4) -0.0150(2) 0.095(3) Uani 1 1 d . . . 
H14 H -0.0590 0.4285 -0.0216 0.114 Uiso 1 1 calc R . . 
C15 C -0.3106(19) 0.3734(4) -0.0408(3) 0.110(3) Uani 1 1 d . . . 
H15 H -0.3590 0.3900 -0.0651 0.133 Uiso 1 1 calc R . . 
C16 C -0.4221(18) 0.3272(4) -0.0330(3) 0.102(3) Uani 1 1 d . . . 
H16 H -0.5463 0.3127 -0.0510 0.122 Uiso 1 1 calc R . . 
C17 C -0.3459(18) 0.3029(4) 0.0022(3) 0.112(3) Uani 1 1 d . . . 
H17 H -0.4201 0.2712 0.0081 0.135 Uiso 1 1 calc R . . 
C18 C -0.1609(16) 0.3238(3) 0.0295(2) 0.089(2) Uani 1 1 d . . . 
H18 H -0.1058 0.3056 0.0527 0.107 Uiso 1 1 calc R . . 
C19 C 0.1084(12) 0.3501(3) 0.11967(19) 0.0655(16) Uani 1 1 d . . . 
H19A H 0.0888 0.3648 0.1470 0.079 Uiso 1 1 calc R . . 
H19B H -0.0687 0.3389 0.1106 0.079 Uiso 1 1 calc R . . 
C20 C 0.2944(12) 0.3049(3) 0.12205(18) 0.0654(16) Uani 1 1 d . . . 
H20 H 0.3402 0.2888 0.0974 0.079 Uiso 1 1 calc R . . 
C21 C 0.3948(13) 0.2868(3) 0.1556(2) 0.0677(17) Uani 1 1 d . . . 
H21 H 0.3474 0.3039 0.1797 0.081 Uiso 1 1 calc R . . 
C22 C 0.5755(12) 0.2425(2) 0.16112(19) 0.0628(16) Uani 1 1 d . . . 
C23 C 0.7634(12) 0.2413(3) 0.19404(18) 0.0631(16) Uani 1 1 d . . . 
C24 C 0.9193(13) 0.1980(3) 0.2011(2) 0.0747(19) Uani 1 1 d . . . 
H24 H 1.0383 0.1972 0.2233 0.090 Uiso 1 1 calc R . . 
C25 C 0.8988(16) 0.1564(3) 0.1756(3) 0.083(2) Uani 1 1 d . . . 
C26 C 0.7221(17) 0.1577(3) 0.1425(3) 0.088(2) Uani 1 1 d . . . 
H26 H 0.7100 0.1298 0.1250 0.106 Uiso 1 1 calc R . . 
C27 C 0.5652(15) 0.1995(3) 0.1354(2) 0.082(2) Uani 1 1 d . . . 
H27 H 0.4483 0.1995 0.1129 0.098 Uiso 1 1 calc R . . 
C28 C 1.0685(19) 0.1099(3) 0.1858(3) 0.120(3) Uani 1 1 d . . . 
H28A H 0.9636 0.0866 0.2021 0.180 Uiso 1 1 calc R . . 
H28B H 1.2255 0.1202 0.2011 0.180 Uiso 1 1 calc R . . 
H28C H 1.1237 0.0935 0.1606 0.180 Uiso 1 1 calc R . . 
  
  
_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 C4 1.326(7) . ? 
O1 C1 1.425(7) . ? 
N1 C23 1.418(8) . ? 
N1 H1A 0.8600 . ? 
N1 H1B 0.8600 . ? 
C1 C2 1.368(8) . ? 
C1 C13 1.454(9) . ? 
C2 C3 1.434(8) . ? 
C2 C19 1.505(8) . ? 
C3 C4 1.359(8) . ? 
C3 C8 1.425(8) . ? 
C4 C5 1.425(9) . ? 
C5 C6 1.383(10) . ? 
C5 H5 0.9300 . ? 
C6 C7 1.374(10) . ? 
C6 H6 0.9300 . ? 
C7 C8 1.414(9) . ? 
C7 C12 1.426(9) . ? 
C8 C9 1.414(9) . ? 
C9 C10 1.369(9) . ? 
C9 H9 0.9300 . ? 
C10 C11 1.399(11) . ? 
C10 H10 0.9300 . ? 
C11 C12 1.312(10) . ? 
C11 H11 0.9300 . ? 
C12 H12 0.9300 . ? 
C13 C18 1.382(9) . ? 
C13 C14 1.414(9) . ? 
C14 C15 1.365(11) . ? 
C14 H14 0.9300 . ? 
C15 C16 1.359(11) . ? 
C15 H15 0.9300 . ? 
C16 C17 1.358(12) . ? 
C16 H16 0.9300 . ? 
C17 C18 1.387(10) . ? 
C17 H17 0.9300 . ? 
C18 H18 0.9300 . ? 
C19 C20 1.505(8) . ? 
C19 H19A 0.9700 . ? 
C19 H19B 0.9700 . ? 
C20 C21 1.286(8) . ? 
C20 H20 0.9300 . ? 
C21 C22 1.479(8) . ? 
C21 H21 0.9300 . ? 
C22 C27 1.404(9) . ? 
C22 C23 1.415(8) . ? 
C23 C24 1.395(9) . ? 
C24 C25 1.374(10) . ? 
C24 H24 0.9300 . ? 
C25 C26 1.381(10) . ? 
C25 C28 1.519(10) . ? 
C26 C27 1.364(10) . ? 
C26 H26 0.9300 . ? 
C27 H27 0.9300 . ? 
C28 H28A 0.9600 . ? 
C28 H28B 0.9600 . ? 
C28 H28C 0.9600 . ? 
  
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 
C4 O1 C1 106.8(5) . . ? 
C23 N1 H1A 120.0 . . ? 
C23 N1 H1B 120.0 . . ? 
H1A N1 H1B 120.0 . . ? 
C2 C1 O1 107.4(6) . . ? 
C2 C1 C13 137.3(7) . . ? 
O1 C1 C13 115.2(6) . . ? 
C1 C2 C3 107.9(6) . . ? 
C1 C2 C19 125.2(6) . . ? 
C3 C2 C19 126.9(5) . . ? 
C4 C3 C8 119.1(6) . . ? 
C4 C3 C2 105.0(6) . . ? 
C8 C3 C2 135.8(6) . . ? 
O1 C4 C3 112.8(6) . . ? 
O1 C4 C5 124.4(6) . . ? 
C3 C4 C5 122.8(6) . . ? 
C6 C5 C4 117.5(7) . . ? 
C6 C5 H5 121.2 . . ? 
C4 C5 H5 121.2 . . ? 
C7 C6 C5 121.0(8) . . ? 
C7 C6 H6 119.5 . . ? 
C5 C6 H6 119.5 . . ? 
C6 C7 C8 121.5(7) . . ? 
C6 C7 C12 118.7(7) . . ? 
C8 C7 C12 119.8(7) . . ? 
C7 C8 C9 116.7(6) . . ? 
C7 C8 C3 118.1(6) . . ? 
C9 C8 C3 125.3(6) . . ? 
C10 C9 C8 121.4(7) . . ? 
C10 C9 H9 119.3 . . ? 
C8 C9 H9 119.3 . . ? 
C9 C10 C11 120.1(7) . . ? 
C9 C10 H10 120.0 . . ? 
C11 C10 H10 120.0 . . ? 
C12 C11 C10 120.8(8) . . ? 
C12 C11 H11 119.6 . . ? 
C10 C11 H11 119.6 . . ? 
C11 C12 C7 121.1(8) . . ? 
C11 C12 H12 119.5 . . ? 
C7 C12 H12 119.5 . . ? 
C18 C13 C14 118.6(7) . . ? 
C18 C13 C1 121.7(6) . . ? 
C14 C13 C1 119.6(7) . . ? 
C15 C14 C13 118.4(9) . . ? 
C15 C14 H14 120.8 . . ? 
C13 C14 H14 120.8 . . ? 
C16 C15 C14 123.6(9) . . ? 
C16 C15 H15 118.2 . . ? 
C14 C15 H15 118.2 . . ? 
C17 C16 C15 117.7(8) . . ? 
C17 C16 H16 121.2 . . ? 
C15 C16 H16 121.2 . . ? 
C16 C17 C18 122.0(9) . . ? 
C16 C17 H17 119.0 . . ? 
C18 C17 H17 119.0 . . ? 
C13 C18 C17 119.6(8) . . ? 
C13 C18 H18 120.2 . . ? 
C17 C18 H18 120.2 . . ? 
C20 C19 C2 112.2(5) . . ? 
C20 C19 H19A 109.2 . . ? 
C2 C19 H19A 109.2 . . ? 
C20 C19 H19B 109.2 . . ? 
C2 C19 H19B 109.2 . . ? 
H19A C19 H19B 107.9 . . ? 
C21 C20 C19 124.8(6) . . ? 
C21 C20 H20 117.6 . . ? 
C19 C20 H20 117.6 . . ? 
C20 C21 C22 128.7(7) . . ? 
C20 C21 H21 115.6 . . ? 
C22 C21 H21 115.6 . . ? 
C27 C22 C23 116.9(6) . . ? 
C27 C22 C21 122.7(6) . . ? 
C23 C22 C21 120.3(6) . . ? 
C24 C23 C22 120.3(6) . . ? 
C24 C23 N1 121.0(6) . . ? 
C22 C23 N1 118.8(6) . . ? 
C25 C24 C23 120.7(7) . . ? 
C25 C24 H24 119.7 . . ? 
C23 C24 H24 119.7 . . ? 
C24 C25 C26 119.5(7) . . ? 
C24 C25 C28 117.9(8) . . ? 
C26 C25 C28 122.6(8) . . ? 
C27 C26 C25 120.8(7) . . ? 
C27 C26 H26 119.6 . . ? 
C25 C26 H26 119.6 . . ? 
C26 C27 C22 121.7(7) . . ? 
C26 C27 H27 119.1 . . ? 
C22 C27 H27 119.1 . . ? 
C25 C28 H28A 109.5 . . ? 
C25 C28 H28B 109.5 . . ? 
H28A C28 H28B 109.5 . . ? 
C25 C28 H28C 109.5 . . ? 
H28A C28 H28C 109.5 . . ? 
H28B C28 H28C 109.5 . . ? 
  
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 
C4 O1 C1 C2 1.5(7) . . . . ? 
C4 O1 C1 C13 -179.8(5) . . . . ? 
O1 C1 C2 C3 -1.1(7) . . . . ? 
C13 C1 C2 C3 -179.2(7) . . . . ? 
O1 C1 C2 C19 179.1(5) . . . . ? 
C13 C1 C2 C19 0.9(12) . . . . ? 
C1 C2 C3 C4 0.2(7) . . . . ? 
C19 C2 C3 C4 -179.9(6) . . . . ? 
C1 C2 C3 C8 -178.8(6) . . . . ? 
C19 C2 C3 C8 1.0(11) . . . . ? 
C1 O1 C4 C3 -1.4(7) . . . . ? 
C1 O1 C4 C5 178.0(6) . . . . ? 
C8 C3 C4 O1 -179.9(5) . . . . ? 
C2 C3 C4 O1 0.8(7) . . . . ? 
C8 C3 C4 C5 0.6(10) . . . . ? 
C2 C3 C4 C5 -178.7(6) . . . . ? 
O1 C4 C5 C6 179.8(7) . . . . ? 
C3 C4 C5 C6 -0.9(11) . . . . ? 
C4 C5 C6 C7 0.9(13) . . . . ? 
C5 C6 C7 C8 -0.7(13) . . . . ? 
C5 C6 C7 C12 178.6(8) . . . . ? 
C6 C7 C8 C9 -179.3(7) . . . . ? 
C12 C7 C8 C9 1.4(9) . . . . ? 
C6 C7 C8 C3 0.4(10) . . . . ? 
C12 C7 C8 C3 -178.8(6) . . . . ? 
C4 C3 C8 C7 -0.4(9) . . . . ? 
C2 C3 C8 C7 178.6(6) . . . . ? 
C4 C3 C8 C9 179.3(6) . . . . ? 
C2 C3 C8 C9 -1.7(11) . . . . ? 
C7 C8 C9 C10 -1.7(10) . . . . ? 
C3 C8 C9 C10 178.6(6) . . . . ? 
C8 C9 C10 C11 2.3(11) . . . . ? 
C9 C10 C11 C12 -2.7(12) . . . . ? 
C10 C11 C12 C7 2.5(13) . . . . ? 
C6 C7 C12 C11 178.8(8) . . . . ? 
C8 C7 C12 C11 -1.9(12) . . . . ? 
C2 C1 C13 C18 -18.1(12) . . . . ? 
O1 C1 C13 C18 163.8(6) . . . . ? 
C2 C1 C13 C14 165.1(8) . . . . ? 
O1 C1 C13 C14 -12.9(9) . . . . ? 
C18 C13 C14 C15 3.5(11) . . . . ? 
C1 C13 C14 C15 -179.7(7) . . . . ? 
C13 C14 C15 C16 -0.4(13) . . . . ? 
C14 C15 C16 C17 -1.3(14) . . . . ? 
C15 C16 C17 C18 0.0(14) . . . . ? 
C14 C13 C18 C17 -4.7(11) . . . . ? 
C1 C13 C18 C17 178.5(7) . . . . ? 
C16 C17 C18 C13 3.1(13) . . . . ? 
C1 C2 C19 C20 97.5(7) . . . . ? 
C3 C2 C19 C20 -82.3(8) . . . . ? 
C2 C19 C20 C21 125.7(7) . . . . ? 
C19 C20 C21 C22 179.2(6) . . . . ? 
C20 C21 C22 C27 -32.1(10) . . . . ? 
C20 C21 C22 C23 149.9(7) . . . . ? 
C27 C22 C23 C24 -3.0(9) . . . . ? 
C21 C22 C23 C24 175.1(5) . . . . ? 
C27 C22 C23 N1 177.4(6) . . . . ? 
C21 C22 C23 N1 -4.4(8) . . . . ? 
C22 C23 C24 C25 2.0(9) . . . . ? 
N1 C23 C24 C25 -178.5(6) . . . . ? 
C23 C24 C25 C26 0.1(11) . . . . ? 
C23 C24 C25 C28 -178.3(6) . . . . ? 
C24 C25 C26 C27 -1.0(12) . . . . ? 
C28 C25 C26 C27 177.3(7) . . . . ? 
C25 C26 C27 C22 -0.2(12) . . . . ? 
C23 C22 C27 C26 2.2(10) . . . . ? 
C21 C22 C27 C26 -175.9(6) . . . . ? 
  
_diffrn_measured_fraction_theta_max    0.996 
_diffrn_reflns_theta_full              66.03 
_diffrn_measured_fraction_theta_full   0.996 
_refine_diff_density_max    0.550 
_refine_diff_density_min   -0.254 
_refine_diff_density_rms    0.060 
