data_compound6
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          
 'C28 H30 O4'  
_chemical_formula_sum 
 'C28 H30 O4' 
_chemical_formula_weight          430.52 
  
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   0.0000 
 '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' 
 'O'  'O'   0.0106   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_symmetry_cell_setting            Orthorhombic 
_symmetry_space_group_name_H-M    Pca2(1) 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, z+1/2' 
 'x+1/2, -y, z' 
 '-x+1/2, y, z+1/2' 
  
_cell_length_a                    24.138(3) 
_cell_length_b                    8.8059(8) 
_cell_length_c                    10.1770(11) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      2163.2(4) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     972 
_cell_measurement_theta_min       2.62 
_cell_measurement_theta_max       18.97 
  
_exptl_crystal_description        plate 
_exptl_crystal_colour             colourless 
_exptl_crystal_size_max           0.20 
_exptl_crystal_size_mid           0.10 
_exptl_crystal_size_min           0.02 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.322 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              920 
_exptl_absorpt_coefficient_mu     0.087 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.9828 
_exptl_absorpt_correction_T_max   0.9983 
_exptl_absorpt_process_details    SADABS 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       173(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   'Bruker X8 APEX II diffractometer' 
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             7891 
_diffrn_reflns_av_R_equivalents   0.0711 
_diffrn_reflns_av_sigmaI/netI     0.0587 
_diffrn_reflns_limit_h_min        -26 
_diffrn_reflns_limit_h_max        25 
_diffrn_reflns_limit_k_min        -9 
_diffrn_reflns_limit_k_max        7 
_diffrn_reflns_limit_l_min        -11 
_diffrn_reflns_limit_l_max        11 
_diffrn_reflns_theta_min          1.69 
_diffrn_reflns_theta_max          23.27 
_reflns_number_total              1662 
_reflns_number_gt                 1298 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker APEX2' 
_computing_cell_refinement        'Bruker SAINT+' 
_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 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^)+(0.0479P)^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     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0(10) 
_refine_ls_number_reflns          1662 
_refine_ls_number_parameters      300 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.0625 
_refine_ls_R_factor_gt            0.0420 
_refine_ls_wR_factor_ref          0.0958 
_refine_ls_wR_factor_gt           0.0874 
_refine_ls_goodness_of_fit_ref    1.032 
_refine_ls_restrained_S_all       1.032 
_refine_ls_shift/su_max           0.034 
_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_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
O1 O 0.38612(9) -0.2915(2) 0.0084(3) 0.0367(6) Uani 1 1 d . . . 
O2 O 0.31086(9) 0.2040(2) 0.0241(3) 0.0356(6) Uani 1 1 d . . . 
O3 O 0.49531(9) 0.1110(2) -0.1073(3) 0.0343(6) Uani 1 1 d . . . 
O4 O 0.53352(10) -0.1563(3) 0.0928(3) 0.0435(7) Uani 1 1 d . . . 
C1 C 0.39034(14) -0.1549(4) 0.0055(4) 0.0283(9) Uani 1 1 d . . . 
C2 C 0.34008(13) -0.0489(3) 0.0019(4) 0.0266(9) Uani 1 1 d . . . 
C3 C 0.29918(14) -0.0991(4) 0.1094(4) 0.0340(10) Uani 1 1 d . . . 
H3A H 0.2654 -0.0354 0.1047 0.041 Uiso 1 1 calc R . . 
H3B H 0.2881 -0.2058 0.0936 0.041 Uiso 1 1 calc R . . 
C4 C 0.32424(15) -0.0858(4) 0.2442(4) 0.0332(10) Uani 1 1 d . . . 
C5 C 0.35030(16) 0.0702(4) 0.2688(4) 0.0352(10) Uani 1 1 d . . . 
H5A H 0.3706 0.0680 0.3532 0.042 Uiso 1 1 calc R . . 
H5B H 0.3205 0.1471 0.2762 0.042 Uiso 1 1 calc R . . 
C6 C 0.39024(14) 0.1173(4) 0.1589(3) 0.0278(9) Uani 1 1 d . . . 
H6A H 0.4042 0.2223 0.1764 0.033 Uiso 1 1 calc R . . 
C7 C 0.36029(13) 0.1146(3) 0.0267(4) 0.0281(9) Uani 1 1 d . . . 
C8 C 0.39610(14) 0.1447(3) -0.0961(4) 0.0289(9) Uani 1 1 d . . . 
C9 C 0.36211(15) 0.0634(4) -0.2092(3) 0.0298(10) Uani 1 1 d . . . 
H9A H 0.3878 0.0006 -0.2638 0.036 Uiso 1 1 calc R . . 
C10 C 0.32001(15) -0.0413(4) -0.1405(4) 0.0322(10) Uani 1 1 d . . . 
H10A H 0.2822 0.0017 -0.1453 0.039 Uiso 1 1 calc R . . 
H10B H 0.3199 -0.1435 -0.1810 0.039 Uiso 1 1 calc R . . 
C11 C 0.40452(15) 0.3083(3) -0.1454(4) 0.0324(10) Uani 1 1 d . . . 
H11A H 0.4031 0.3806 -0.0709 0.039 Uiso 1 1 calc R . . 
H11B H 0.4409 0.3184 -0.1893 0.039 Uiso 1 1 calc R . . 
C12 C 0.35869(15) 0.3402(4) -0.2403(4) 0.0352(10) Uani 1 1 d . . . 
C13 C 0.33738(16) 0.1906(4) -0.2943(4) 0.0425(11) Uani 1 1 d . . . 
H13A H 0.3489 0.1781 -0.3870 0.051 Uiso 1 1 calc R . . 
H13B H 0.2964 0.1877 -0.2903 0.051 Uiso 1 1 calc R . . 
C14 C 0.33947(17) 0.4760(4) -0.2727(5) 0.0482(13) Uani 1 1 d . . . 
H14B H 0.3547(15) 0.565(4) -0.227(4) 0.048(11) Uiso 1 1 d . . . 
H14A H 0.3092(15) 0.487(4) -0.346(4) 0.053(12) Uiso 1 1 d . . . 
C15 C 0.45042(15) 0.0649(4) -0.0733(4) 0.0269(9) Uani 1 1 d . . . 
C16 C 0.44564(13) -0.0724(3) 0.0167(4) 0.0248(9) Uani 1 1 d . . . 
C17 C 0.44012(14) 0.0054(4) 0.1534(4) 0.0313(10) Uani 1 1 d . . . 
H17A H 0.4747 0.0615 0.1731 0.038 Uiso 1 1 calc R . . 
H17B H 0.4353 -0.0735 0.2217 0.038 Uiso 1 1 calc R . . 
C18 C 0.49767(14) -0.1705(4) 0.0091(4) 0.0294(9) Uani 1 1 d . . . 
C19 C 0.50553(14) -0.2795(4) -0.1014(4) 0.0289(9) Uani 1 1 d . . . 
C20 C 0.47357(15) -0.2758(4) -0.2152(3) 0.0292(10) Uani 1 1 d . . . 
H20A H 0.4439 -0.2053 -0.2222 0.035 Uiso 1 1 calc R . . 
C21 C 0.48451(15) -0.3727(4) -0.3173(4) 0.0349(10) Uani 1 1 d . . . 
H21A H 0.4634 -0.3664 -0.3959 0.042 Uiso 1 1 calc R . . 
C22 C 0.52628(15) -0.4798(4) -0.3063(4) 0.0367(10) Uani 1 1 d . . . 
H22A H 0.5336 -0.5478 -0.3767 0.044 Uiso 1 1 calc R . . 
C23 C 0.55721(16) -0.4871(4) -0.1929(4) 0.0421(11) Uani 1 1 d . . . 
H23A H 0.5851 -0.5627 -0.1842 0.050 Uiso 1 1 calc R . . 
C24 C 0.54820(15) -0.3860(4) -0.0919(4) 0.0316(9) Uani 1 1 d . . . 
H24A H 0.5710 -0.3886 -0.0159 0.038 Uiso 1 1 calc R . . 
C25 C 0.32349(15) -0.1943(4) 0.3369(4) 0.0314(10) Uani 1 1 d . . . 
C26 C 0.29366(15) -0.3435(4) 0.3189(4) 0.0441(12) Uani 1 1 d . . . 
H26A H 0.2617 -0.3476 0.3782 0.066 Uiso 1 1 calc R . . 
H26B H 0.3190 -0.4274 0.3392 0.066 Uiso 1 1 calc R . . 
H26C H 0.2810 -0.3524 0.2278 0.066 Uiso 1 1 calc R . . 
C27 C 0.34990(16) -0.1775(4) 0.4709(4) 0.0471(12) Uani 1 1 d . . . 
H27A H 0.3869 -0.1330 0.4614 0.071 Uiso 1 1 calc R . . 
H27B H 0.3530 -0.2776 0.5125 0.071 Uiso 1 1 calc R . . 
H27C H 0.3269 -0.1112 0.5258 0.071 Uiso 1 1 calc R . . 
C28 C 0.31221(16) 0.3563(4) 0.0758(4) 0.0473(13) Uani 1 1 d . . . 
H28A H 0.3460 0.3704 0.1277 0.071 Uiso 1 1 calc R . . 
H28B H 0.2797 0.3729 0.1319 0.071 Uiso 1 1 calc R . . 
H28C H 0.3118 0.4292 0.0030 0.071 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 
O1 0.0399(14) 0.0213(12) 0.0489(15) -0.0032(12) 0.0053(14) -0.0029(12) 
O2 0.0306(13) 0.0216(12) 0.0546(16) -0.0109(12) 0.0045(14) 0.0014(11) 
O3 0.0298(14) 0.0310(13) 0.0420(15) 0.0028(11) 0.0031(13) -0.0013(12) 
O4 0.0365(15) 0.0501(16) 0.0439(16) -0.0076(14) -0.0090(14) 0.0064(13) 
C1 0.0315(19) 0.0312(19) 0.0222(19) 0.0005(17) 0.0005(17) -0.0035(17) 
C2 0.0208(18) 0.0220(18) 0.037(2) -0.0063(17) -0.0007(17) -0.0032(15) 
C3 0.028(2) 0.027(2) 0.047(2) -0.0058(18) -0.0014(19) -0.0036(17) 
C4 0.027(2) 0.035(2) 0.038(2) -0.0089(18) 0.0068(18) -0.0028(17) 
C5 0.043(2) 0.028(2) 0.035(2) -0.0065(17) 0.0075(19) -0.0062(18) 
C6 0.030(2) 0.0188(17) 0.034(2) -0.0074(16) -0.0003(18) -0.0072(16) 
C7 0.0201(18) 0.0205(17) 0.044(2) -0.0043(18) -0.0039(18) -0.0018(15) 
C8 0.034(2) 0.0194(17) 0.033(2) -0.0026(16) -0.0005(18) -0.0018(16) 
C9 0.028(2) 0.0224(18) 0.038(2) -0.0034(16) -0.0035(18) 0.0007(16) 
C10 0.028(2) 0.0229(18) 0.045(2) -0.0059(17) -0.0057(19) -0.0013(17) 
C11 0.036(2) 0.0232(19) 0.038(2) 0.0040(17) 0.0004(18) -0.0010(17) 
C12 0.031(2) 0.0284(19) 0.046(2) -0.0032(19) -0.0027(19) 0.0023(18) 
C13 0.047(2) 0.032(2) 0.048(3) -0.0008(19) -0.016(2) 0.0003(19) 
C14 0.044(3) 0.030(2) 0.071(3) 0.004(2) -0.012(2) -0.002(2) 
C15 0.029(2) 0.0204(18) 0.031(2) -0.0070(16) -0.0061(17) -0.0005(17) 
C16 0.0234(18) 0.0232(18) 0.0278(19) -0.0050(17) -0.0033(18) -0.0015(15) 
C17 0.029(2) 0.031(2) 0.034(2) -0.0009(17) -0.0022(18) -0.0019(18) 
C18 0.0284(19) 0.032(2) 0.028(2) 0.0042(18) 0.0021(19) -0.0039(16) 
C19 0.0284(19) 0.0226(18) 0.036(2) 0.0036(16) 0.0040(18) -0.0011(17) 
C20 0.030(2) 0.0210(19) 0.036(2) -0.0016(17) 0.0010(18) -0.0022(16) 
C21 0.038(2) 0.0243(19) 0.042(2) -0.0021(18) 0.0023(19) -0.0073(19) 
C22 0.040(2) 0.024(2) 0.046(2) -0.0032(18) 0.011(2) -0.0070(18) 
C23 0.042(2) 0.026(2) 0.059(3) 0.007(2) 0.009(2) 0.0027(18) 
C24 0.030(2) 0.0279(19) 0.037(2) 0.0093(18) 0.0038(19) 0.0027(18) 
C25 0.030(2) 0.029(2) 0.034(2) -0.0039(18) 0.0092(18) -0.0013(18) 
C26 0.047(3) 0.028(2) 0.058(3) 0.006(2) 0.009(2) -0.0029(19) 
C27 0.049(3) 0.043(2) 0.050(3) 0.002(2) 0.006(2) -0.007(2) 
C28 0.045(2) 0.028(2) 0.069(3) -0.009(2) 0.014(2) 0.0008(19) 
  
_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 1.208(4) . ? 
O2 C7 1.430(4) . ? 
O2 C28 1.441(4) . ? 
O3 C15 1.208(4) . ? 
O4 C18 1.220(4) . ? 
C1 C16 1.524(5) . ? 
C1 C2 1.531(5) . ? 
C2 C10 1.529(5) . ? 
C2 C7 1.541(4) . ? 
C2 C3 1.539(5) . ? 
C3 C4 1.504(5) . ? 
C4 C25 1.343(5) . ? 
C4 C5 1.531(5) . ? 
C5 C6 1.534(5) . ? 
C6 C7 1.527(5) . ? 
C6 C17 1.557(5) . ? 
C7 C8 1.542(5) . ? 
C8 C15 1.506(5) . ? 
C8 C11 1.539(4) . ? 
C8 C9 1.585(5) . ? 
C9 C13 1.536(5) . ? 
C9 C10 1.540(5) . ? 
C11 C12 1.495(5) . ? 
C12 C14 1.324(5) . ? 
C12 C13 1.517(5) . ? 
C15 C16 1.521(5) . ? 
C16 C18 1.526(5) . ? 
C16 C17 1.556(5) . ? 
C18 C19 1.491(5) . ? 
C19 C24 1.396(5) . ? 
C19 C20 1.393(5) . ? 
C20 C21 1.370(5) . ? 
C21 C22 1.385(5) . ? 
C22 C23 1.376(6) . ? 
C23 C24 1.377(5) . ? 
C25 C26 1.510(5) . ? 
C25 C27 1.513(5) . ? 
  
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 
C7 O2 C28 119.2(3) . . ? 
O1 C1 C16 123.1(3) . . ? 
O1 C1 C2 122.8(3) . . ? 
C16 C1 C2 113.9(3) . . ? 
C10 C2 C1 107.5(3) . . ? 
C10 C2 C7 102.4(3) . . ? 
C1 C2 C7 108.4(3) . . ? 
C10 C2 C3 118.9(3) . . ? 
C1 C2 C3 108.4(3) . . ? 
C7 C2 C3 110.8(3) . . ? 
C4 C3 C2 111.6(3) . . ? 
C25 C4 C3 125.5(3) . . ? 
C25 C4 C5 121.9(3) . . ? 
C3 C4 C5 112.6(3) . . ? 
C4 C5 C6 112.4(3) . . ? 
C7 C6 C5 109.9(3) . . ? 
C7 C6 C17 109.0(3) . . ? 
C5 C6 C17 110.0(3) . . ? 
O2 C7 C6 113.7(3) . . ? 
O2 C7 C2 104.3(2) . . ? 
C6 C7 C2 107.9(3) . . ? 
O2 C7 C8 111.0(3) . . ? 
C6 C7 C8 116.5(3) . . ? 
C2 C7 C8 101.8(3) . . ? 
C15 C8 C11 111.8(3) . . ? 
C15 C8 C7 106.4(3) . . ? 
C11 C8 C7 119.9(3) . . ? 
C15 C8 C9 110.6(3) . . ? 
C11 C8 C9 104.8(3) . . ? 
C7 C8 C9 102.8(3) . . ? 
C13 C9 C10 115.9(3) . . ? 
C13 C9 C8 106.3(3) . . ? 
C10 C9 C8 106.4(3) . . ? 
C2 C10 C9 104.3(3) . . ? 
C12 C11 C8 106.8(3) . . ? 
C14 C12 C11 126.2(3) . . ? 
C14 C12 C13 125.1(4) . . ? 
C11 C12 C13 108.8(3) . . ? 
C12 C13 C9 107.3(3) . . ? 
O3 C15 C8 125.5(3) . . ? 
O3 C15 C16 120.5(3) . . ? 
C8 C15 C16 113.4(3) . . ? 
C1 C16 C15 113.6(3) . . ? 
C1 C16 C18 116.6(3) . . ? 
C15 C16 C18 110.9(3) . . ? 
C1 C16 C17 101.6(3) . . ? 
C15 C16 C17 101.2(2) . . ? 
C18 C16 C17 111.4(3) . . ? 
C16 C17 C6 112.1(3) . . ? 
O4 C18 C19 120.1(3) . . ? 
O4 C18 C16 119.4(3) . . ? 
C19 C18 C16 120.5(3) . . ? 
C24 C19 C20 118.8(3) . . ? 
C24 C19 C18 118.3(3) . . ? 
C20 C19 C18 122.8(3) . . ? 
C21 C20 C19 120.6(3) . . ? 
C20 C21 C22 120.2(4) . . ? 
C23 C22 C21 119.6(4) . . ? 
C22 C23 C24 120.7(4) . . ? 
C23 C24 C19 119.9(4) . . ? 
C4 C25 C26 122.7(3) . . ? 
C4 C25 C27 124.0(3) . . ? 
C26 C25 C27 113.3(3) . . ? 
  
_diffrn_measured_fraction_theta_max    0.998 
_diffrn_reflns_theta_full              23.27 
_diffrn_measured_fraction_theta_full   0.998 
_refine_diff_density_max    0.185 
_refine_diff_density_min   -0.162 
_refine_diff_density_rms    0.041