 
data_or19 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety 
 'C28 H23 N3 O4' 
_chemical_formula_sum 
 'C28 H23 N3 O4' 
_chemical_formula_weight          465.49 
  
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            monoclinic 
_symmetry_space_group_name_H-M    'P 21/c' 
_symmetry_space_group_name_Hall   '-P 2ybc' 
  
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                    10.1436(11) 
_cell_length_b                    8.0346(6) 
_cell_length_c                    29.122(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  96.601(10) 
_cell_angle_gamma                 90.00 
_cell_volume                      2357.7(4) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     153(2) 
_cell_measurement_reflns_used     16444 
_cell_measurement_theta_min       2.02 
_cell_measurement_theta_max       29.63 
  
_exptl_crystal_description        plate 
_exptl_crystal_colour             colourless 
_exptl_crystal_size_max           0.40 
_exptl_crystal_size_mid           0.40 
_exptl_crystal_size_min           0.10 
_exptl_crystal_density_meas       none 
_exptl_crystal_density_diffrn     1.311 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              976 
_exptl_absorpt_coefficient_mu     0.089 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       153(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   'STOE IPDS-2' 
_diffrn_measurement_method        'rotation method' 
_diffrn_detector_area_resol_mean  6.67 
_diffrn_standards_number          0 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   0 
_diffrn_standards_decay_%         0 
_diffrn_reflns_number             33415 
_diffrn_reflns_av_R_equivalents   0.0939 
_diffrn_reflns_av_sigmaI/netI     0.0584 
_diffrn_reflns_limit_h_min        -13 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min        -9 
_diffrn_reflns_limit_k_max        11 
_diffrn_reflns_limit_l_min        -40 
_diffrn_reflns_limit_l_max        40 
_diffrn_reflns_theta_min          2.02 
_diffrn_reflns_theta_max          29.63 
_reflns_number_total              6592 
_reflns_number_gt                 4013 
_reflns_threshold_expression      I>2sigma(I) 
  
_computing_data_collection        'X-Area V1.17 (STOE & Cie GmbH, 2002)' 
_computing_cell_refinement        'X-Area V1.17 (STOE & Cie GmbH, 2002)' 
_computing_data_reduction         'X-RED32 V1.04 (STOE & Cie GmbH, 2002)' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'PLATON99 (Spek, 1990)' 
_computing_publication_material   'SHELXL-97 (Sheldrick, 1997)' 
  
_refine_special_details 
; 
 The H-atoms were included in calculated positions and treated 
 as riding atoms using SHELXL default parameters: C-H 0.95 - 0.99 Å 
 and O-H 0.84 Å with Uiso(H) = 1.2 x Ueq(parent C-atom),
 and 1.5 x Ueq(parent O-atom). 
; 
  
_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)+(0.0869P)²] where P=(Fo²+2Fc²)/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        0.044(3) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_number_reflns          6592 
_refine_ls_number_parameters      318 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0962 
_refine_ls_R_factor_gt            0.0578 
_refine_ls_wR_factor_ref          0.1616 
_refine_ls_wR_factor_gt           0.1401 
_refine_ls_goodness_of_fit_ref    0.986 
_refine_ls_restrained_S_all       0.986 
_refine_ls_shift/su_max           <0.001 
_refine_ls_shift/su_mean          <0.001 
  
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 -0.14016(14) -0.04837(19) 0.45436(5) 0.0527(4) Uani 1 1 d . . . 
H1 H -0.1889 -0.0685 0.4751 0.079 Uiso 1 1 calc R . . 
O2 O 0.00209(12) 0.16513(16) 0.25251(4) 0.0423(3) Uani 1 1 d . . . 
O3 O 0.70088(13) -0.01801(17) 0.18703(5) 0.0472(3) Uani 1 1 d . . . 
O4 O 0.72433(14) 0.59593(16) 0.03273(5) 0.0479(3) Uani 1 1 d . . . 
N1 N -0.03746(15) 0.10976(18) 0.29502(5) 0.0398(3) Uani 1 1 d . . . 
N2 N 0.57683(15) 0.06271(18) 0.18745(5) 0.0410(3) Uani 1 1 d . . . 
N3 N 0.71810(16) 0.47332(19) 0.06755(5) 0.0431(4) Uani 1 1 d . . . 
C1 C -0.21669(19) -0.0008(2) 0.41511(6) 0.0413(4) Uani 1 1 d . . . 
C2 C -0.35468(19) 0.0047(2) 0.41190(7) 0.0430(4) Uani 1 1 d . . . 
H2A H -0.3992 -0.0285 0.4374 0.052 Uiso 1 1 calc R . . 
C3 C -0.4263(2) 0.0587(2) 0.37160(7) 0.0446(4) Uani 1 1 d . . . 
H3A H -0.5204 0.0639 0.3696 0.053 Uiso 1 1 calc R . . 
C4 C -0.36277(18) 0.1054(2) 0.33402(6) 0.0419(4) Uani 1 1 d . . . 
H4A H -0.4130 0.1443 0.3066 0.050 Uiso 1 1 calc R . . 
C5 C -0.22507(18) 0.0952(2) 0.33654(6) 0.0376(4) Uani 1 1 d . . . 
C6 C -0.15223(18) 0.0431(2) 0.37745(6) 0.0393(4) Uani 1 1 d . . . 
H6A H -0.0582 0.0376 0.3795 0.047 Uiso 1 1 calc R . . 
C7 C -0.16003(19) 0.1372(2) 0.29581(6) 0.0409(4) Uani 1 1 d . . . 
H7A H -0.2103 0.1856 0.2696 0.049 Uiso 1 1 calc R . . 
C8 C 0.13066(17) 0.1212(2) 0.24725(6) 0.0376(4) Uani 1 1 d . . . 
C9 C 0.20743(19) 0.0150(2) 0.27670(6) 0.0408(4) Uani 1 1 d . . . 
H9A H 0.1745 -0.0302 0.3033 0.049 Uiso 1 1 calc R . . 
C10 C 0.33381(18) -0.0235(2) 0.26620(6) 0.0406(4) Uani 1 1 d . . . 
H10A H 0.3877 -0.0968 0.2859 0.049 Uiso 1 1 calc R . . 
C11 C 0.38374(18) 0.0424(2) 0.22750(6) 0.0376(4) Uani 1 1 d . . . 
C12 C 0.30446(18) 0.1500(2) 0.19875(6) 0.0391(4) Uani 1 1 d . . . 
H12A H 0.3372 0.1962 0.1723 0.047 Uiso 1 1 calc R . . 
C13 C 0.17887(18) 0.1894(2) 0.20865(6) 0.0401(4) Uani 1 1 d . . . 
H13A H 0.1251 0.2632 0.1891 0.048 Uiso 1 1 calc R . . 
C14 C 0.51669(18) -0.0068(2) 0.21859(6) 0.0399(4) Uani 1 1 d . . . 
H14A H 0.5602 -0.0937 0.2366 0.048 Uiso 1 1 calc R . . 
C15 C 0.77823(18) 0.0455(2) 0.15540(6) 0.0395(4) Uani 1 1 d . . . 
C16 C 0.75023(17) 0.1860(2) 0.12882(6) 0.0371(4) Uani 1 1 d . . . 
H16A H 0.6712 0.2476 0.1309 0.045 Uiso 1 1 calc R . . 
C17 C 0.84126(17) 0.2355(2) 0.09868(6) 0.0370(4) Uani 1 1 d . . . 
C18 C 0.95770(18) 0.1459(2) 0.09651(6) 0.0416(4) Uani 1 1 d . . . 
H18A H 1.0201 0.1814 0.0766 0.050 Uiso 1 1 calc R . . 
C19 C 0.98240(19) 0.0051(2) 0.12332(7) 0.0462(4) Uani 1 1 d . . . 
H19A H 1.0614 -0.0569 0.1215 0.055 Uiso 1 1 calc R . . 
C20 C 0.89322(19) -0.0460(2) 0.15265(7) 0.0456(4) Uani 1 1 d . . . 
H20A H 0.9102 -0.1433 0.1709 0.055 Uiso 1 1 calc R . . 
C21 C 0.81912(18) 0.3790(2) 0.06797(6) 0.0402(4) Uani 1 1 d . . . 
H21A H 0.8828 0.4029 0.0474 0.048 Uiso 1 1 calc R . . 
C22 C 0.6343(2) 0.7299(3) 0.03862(8) 0.0570(5) Uani 1 1 d . . . 
H22B H 0.6552 0.7822 0.0694 0.068 Uiso 1 1 calc R . . 
H22A H 0.5415 0.6893 0.0356 0.068 Uiso 1 1 calc R . . 
C23 C 0.65388(19) 0.8513(2) 0.00091(6) 0.0425(4) Uani 1 1 d . . . 
C24 C 0.5626(2) 0.8649(2) -0.03812(7) 0.0460(4) Uani 1 1 d . . . 
H24A H 0.4837 0.8003 -0.0406 0.055 Uiso 1 1 calc R . . 
C25 C 0.5855(2) 0.9718(3) -0.07350(7) 0.0492(5) Uani 1 1 d . . . 
H25A H 0.5228 0.9794 -0.1003 0.059 Uiso 1 1 calc R . . 
C26 C 0.6982(2) 1.0667(2) -0.07010(8) 0.0530(5) Uani 1 1 d . . . 
H26A H 0.7142 1.1393 -0.0946 0.064 Uiso 1 1 calc R . . 
C27 C 0.7885(2) 1.0564(2) -0.03095(8) 0.0553(5) Uani 1 1 d . . . 
H27A H 0.8659 1.1240 -0.0282 0.066 Uiso 1 1 calc R . . 
C28 C 0.7665(2) 0.9483(2) 0.00410(7) 0.0495(5) Uani 1 1 d . . . 
H28A H 0.8297 0.9406 0.0307 0.059 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 C1 1.360(2) . ? 
O1 H1 0.8400 . ? 
O2 C8 1.377(2) . ? 
O2 N1 1.4162(18) . ? 
O3 C15 1.375(2) . ? 
O3 N2 1.4169(19) . ? 
O4 N3 1.4205(18) . ? 
O4 C22 1.434(2) . ? 
N1 C7 1.266(2) . ? 
N2 C14 1.278(2) . ? 
N3 C21 1.274(2) . ? 
C1 C6 1.386(2) . ? 
C1 C2 1.393(3) . ? 
C2 C3 1.378(3) . ? 
C2 H2A 0.9500 . ? 
C3 C4 1.384(3) . ? 
C3 H3A 0.9500 . ? 
C4 C5 1.393(3) . ? 
C4 H4A 0.9500 . ? 
C5 C6 1.392(3) . ? 
C5 C7 1.462(2) . ? 
C6 H6A 0.9500 . ? 
C7 H7A 0.9500 . ? 
C8 C9 1.384(3) . ? 
C8 C13 1.389(2) . ? 
C9 C10 1.387(3) . ? 
C9 H9A 0.9500 . ? 
C10 C11 1.392(2) . ? 
C10 H10A 0.9500 . ? 
C11 C12 1.392(2) . ? 
C11 C14 1.457(3) . ? 
C12 C13 1.375(3) . ? 
C12 H12A 0.9500 . ? 
C13 H13A 0.9500 . ? 
C14 H14A 0.9500 . ? 
C15 C16 1.380(2) . ? 
C15 C20 1.389(3) . ? 
C16 C17 1.403(2) . ? 
C16 H16A 0.9500 . ? 
C17 C18 1.391(2) . ? 
C17 C21 1.460(2) . ? 
C18 C19 1.381(3) . ? 
C18 H18A 0.9500 . ? 
C19 C20 1.376(3) . ? 
C19 H19A 0.9500 . ? 
C20 H20A 0.9500 . ? 
C21 H21A 0.9500 . ? 
C22 C23 1.499(3) . ? 
C22 H22B 0.9900 . ? 
C22 H22A 0.9900 . ? 
C23 C28 1.378(3) . ? 
C23 C24 1.386(3) . ? 
C24 C25 1.381(3) . ? 
C24 H24A 0.9500 . ? 
C25 C26 1.368(3) . ? 
C25 H25A 0.9500 . ? 
C26 C27 1.381(3) . ? 
C26 H26A 0.9500 . ? 
C27 C28 1.378(3) . ? 
C27 H27A 0.9500 . ? 
C28 H28A 0.9500 . ? 
  
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 O1 H1 109.5 . . ? 
C8 O2 N1 112.58(13) . . ? 
C15 O3 N2 114.31(13) . . ? 
N3 O4 C22 110.71(13) . . ? 
C7 N1 O2 109.79(14) . . ? 
C14 N2 O3 107.62(14) . . ? 
C21 N3 O4 108.53(14) . . ? 
O1 C1 C6 117.45(17) . . ? 
O1 C1 C2 122.50(16) . . ? 
C6 C1 C2 120.05(17) . . ? 
C3 C2 C1 119.67(17) . . ? 
C3 C2 H2A 120.2 . . ? 
C1 C2 H2A 120.2 . . ? 
C2 C3 C4 120.72(18) . . ? 
C2 C3 H3A 119.6 . . ? 
C4 C3 H3A 119.6 . . ? 
C3 C4 C5 119.87(18) . . ? 
C3 C4 H4A 120.1 . . ? 
C5 C4 H4A 120.1 . . ? 
C6 C5 C4 119.55(16) . . ? 
C6 C5 C7 121.28(16) . . ? 
C4 C5 C7 119.16(17) . . ? 
C1 C6 C5 120.11(17) . . ? 
C1 C6 H6A 119.9 . . ? 
C5 C6 H6A 119.9 . . ? 
N1 C7 C5 120.69(17) . . ? 
N1 C7 H7A 119.7 . . ? 
C5 C7 H7A 119.7 . . ? 
O2 C8 C9 124.18(15) . . ? 
O2 C8 C13 114.53(15) . . ? 
C9 C8 C13 121.27(16) . . ? 
C8 C9 C10 118.00(16) . . ? 
C8 C9 H9A 121.0 . . ? 
C10 C9 H9A 121.0 . . ? 
C9 C10 C11 121.67(17) . . ? 
C9 C10 H10A 119.2 . . ? 
C11 C10 H10A 119.2 . . ? 
C12 C11 C10 118.95(16) . . ? 
C12 C11 C14 122.95(16) . . ? 
C10 C11 C14 118.09(16) . . ? 
C13 C12 C11 120.12(16) . . ? 
C13 C12 H12A 119.9 . . ? 
C11 C12 H12A 119.9 . . ? 
C12 C13 C8 119.99(16) . . ? 
C12 C13 H13A 120.0 . . ? 
C8 C13 H13A 120.0 . . ? 
N2 C14 C11 122.30(17) . . ? 
N2 C14 H14A 118.8 . . ? 
C11 C14 H14A 118.8 . . ? 
O3 C15 C16 125.65(16) . . ? 
O3 C15 C20 112.96(15) . . ? 
C16 C15 C20 121.38(17) . . ? 
C15 C16 C17 118.39(16) . . ? 
C15 C16 H16A 120.8 . . ? 
C17 C16 H16A 120.8 . . ? 
C18 C17 C16 120.32(16) . . ? 
C18 C17 C21 116.90(15) . . ? 
C16 C17 C21 122.78(16) . . ? 
C19 C18 C17 119.88(17) . . ? 
C19 C18 H18A 120.1 . . ? 
C17 C18 H18A 120.1 . . ? 
C20 C19 C18 120.39(18) . . ? 
C20 C19 H19A 119.8 . . ? 
C18 C19 H19A 119.8 . . ? 
C19 C20 C15 119.62(17) . . ? 
C19 C20 H20A 120.2 . . ? 
C15 C20 H20A 120.2 . . ? 
N3 C21 C17 122.85(16) . . ? 
N3 C21 H21A 118.6 . . ? 
C17 C21 H21A 118.6 . . ? 
O4 C22 C23 105.12(15) . . ? 
O4 C22 H22B 110.7 . . ? 
C23 C22 H22B 110.7 . . ? 
O4 C22 H22A 110.7 . . ? 
C23 C22 H22A 110.7 . . ? 
H22B C22 H22A 108.8 . . ? 
C28 C23 C24 118.79(18) . . ? 
C28 C23 C22 119.86(19) . . ? 
C24 C23 C22 121.33(19) . . ? 
C25 C24 C23 120.48(19) . . ? 
C25 C24 H24A 119.8 . . ? 
C23 C24 H24A 119.8 . . ? 
C26 C25 C24 120.21(19) . . ? 
C26 C25 H25A 119.9 . . ? 
C24 C25 H25A 119.9 . . ? 
C25 C26 C27 119.75(19) . . ? 
C25 C26 H26A 120.1 . . ? 
C27 C26 H26A 120.1 . . ? 
C28 C27 C26 120.1(2) . . ? 
C28 C27 H27A 120.0 . . ? 
C26 C27 H27A 120.0 . . ? 
C27 C28 C23 120.70(19) . . ? 
C27 C28 H28A 119.7 . . ? 
C23 C28 H28A 119.7 . . ? 
  
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 
C8 O2 N1 C7 -172.85(14) . . . . ? 
C15 O3 N2 C14 -179.13(15) . . . . ? 
C22 O4 N3 C21 -164.75(18) . . . . ? 
O1 C1 C2 C3 178.10(17) . . . . ? 
C6 C1 C2 C3 -1.9(3) . . . . ? 
C1 C2 C3 C4 0.8(3) . . . . ? 
C2 C3 C4 C5 1.1(3) . . . . ? 
C3 C4 C5 C6 -2.1(3) . . . . ? 
C3 C4 C5 C7 177.03(16) . . . . ? 
O1 C1 C6 C5 -179.05(16) . . . . ? 
C2 C1 C6 C5 0.9(3) . . . . ? 
C4 C5 C6 C1 1.0(3) . . . . ? 
C7 C5 C6 C1 -178.04(16) . . . . ? 
O2 N1 C7 C5 -178.46(14) . . . . ? 
C6 C5 C7 N1 7.9(3) . . . . ? 
C4 C5 C7 N1 -171.19(17) . . . . ? 
N1 O2 C8 C9 8.7(2) . . . . ? 
N1 O2 C8 C13 -172.82(14) . . . . ? 
O2 C8 C9 C10 177.52(16) . . . . ? 
C13 C8 C9 C10 -0.9(3) . . . . ? 
C8 C9 C10 C11 0.4(3) . . . . ? 
C9 C10 C11 C12 0.1(3) . . . . ? 
C9 C10 C11 C14 -178.96(16) . . . . ? 
C10 C11 C12 C13 -0.1(3) . . . . ? 
C14 C11 C12 C13 178.87(17) . . . . ? 
C11 C12 C13 C8 -0.3(3) . . . . ? 
O2 C8 C13 C12 -177.69(15) . . . . ? 
C9 C8 C13 C12 0.8(3) . . . . ? 
O3 N2 C14 C11 -178.17(15) . . . . ? 
C12 C11 C14 N2 9.9(3) . . . . ? 
C10 C11 C14 N2 -171.08(17) . . . . ? 
N2 O3 C15 C16 6.7(3) . . . . ? 
N2 O3 C15 C20 -174.14(15) . . . . ? 
O3 C15 C16 C17 178.90(17) . . . . ? 
C20 C15 C16 C17 -0.1(3) . . . . ? 
C15 C16 C17 C18 -1.1(3) . . . . ? 
C15 C16 C17 C21 177.94(17) . . . . ? 
C16 C17 C18 C19 1.6(3) . . . . ? 
C21 C17 C18 C19 -177.51(17) . . . . ? 
C17 C18 C19 C20 -0.8(3) . . . . ? 
C18 C19 C20 C15 -0.4(3) . . . . ? 
O3 C15 C20 C19 -178.26(17) . . . . ? 
C16 C15 C20 C19 0.9(3) . . . . ? 
O4 N3 C21 C17 -177.76(15) . . . . ? 
C18 C17 C21 N3 -178.18(17) . . . . ? 
C16 C17 C21 N3 2.8(3) . . . . ? 
N3 O4 C22 C23 178.33(16) . . . . ? 
O4 C22 C23 C28 -73.9(2) . . . . ? 
O4 C22 C23 C24 104.1(2) . . . . ? 
C28 C23 C24 C25 1.1(3) . . . . ? 
C22 C23 C24 C25 -176.87(17) . . . . ? 
C23 C24 C25 C26 -0.7(3) . . . . ? 
C24 C25 C26 C27 -0.6(3) . . . . ? 
C25 C26 C27 C28 1.4(3) . . . . ? 
C26 C27 C28 C23 -1.0(3) . . . . ? 
C24 C23 C28 C27 -0.3(3) . . . . ? 
C22 C23 C28 C27 177.71(19) . . . . ? 
  
loop_ 
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
O1 H1 O4  0.84 1.99 2.8223(19) 168.7 4_466 
  
_diffrn_measured_fraction_theta_max    0.993 
_diffrn_reflns_theta_full              29.63 
_diffrn_measured_fraction_theta_full   0.993 
_refine_diff_density_max    0.305 
_refine_diff_density_min   -0.293 
_refine_diff_density_rms    0.077 
