##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
                                             
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
(1β,2α,3α,7α,11α,13β)-1,3,7,11-Tetraacetoxy-2,13-bis(benzyloxy)-
21-dimethyl-19,21-secohetisan-19-al hemihydrate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C43 H46 N O13, 0.5(H2 O)'
_chemical_formula_sum     'C43 H47 N O13.50'
_chemical_formula_iupac     'C43 H46 N O13, 0.5H2 O'
_chemical_formula_weight     793.82
_chemical_melting_point     ?
_symmetry_cell_setting     Orthorhombic
_symmetry_space_group_name_H-M     'P 21 21 21'
_symmetry_space_group_name_Hall     'P 2ac 2ab'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    'x+1/2, -y+1/2, -z'
    '-x, y+1/2, -z+1/2'
    '-x+1/2, -y, z+1/2'
_cell_length_a     11.517(3)
_cell_length_b     18.045(4)
_cell_length_c     19.241(4)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     3998.7(16)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     36
_cell_measurement_theta_min     4.59
_cell_measurement_theta_max     9.56
_cell_measurement_temperature     292(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.52
_exptl_crystal_size_mid     0.46
_exptl_crystal_size_min     0.42
_exptl_crystal_density_diffrn     1.319
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1680
_exptl_absorpt_coefficient_mu     0.098
_exptl_absorpt_correction_type     none
_exptl_absorpt_process_details     ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_exptl_special_details
;
;
_diffrn_ambient_temperature     292(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Enraf--Nonius CAD-4'
_diffrn_measurement_method     ω/2θ
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     4333
_diffrn_reflns_av_R_equivalents     0.0074
_diffrn_reflns_av_sigmaI/netI     0.0633
_diffrn_reflns_theta_min     1.55
_diffrn_reflns_theta_max     25.48
_diffrn_reflns_theta_full     25.48
_diffrn_measured_fraction_theta_max     0.987
_diffrn_measured_fraction_theta_full     0.987
_diffrn_reflns_limit_h_min     -3
_diffrn_reflns_limit_h_max     13
_diffrn_reflns_limit_k_min     -8
_diffrn_reflns_limit_k_max     21
_diffrn_reflns_limit_l_min     -4
_diffrn_reflns_limit_l_max     23
_diffrn_standards_number     3
_diffrn_standards_interval_count     250
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     1.963
_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 >
σ(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.
;
_reflns_number_total     4092
_reflns_number_gt     2220
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1332
_refine_ls_R_factor_gt     0.0522
_refine_ls_wR_factor_gt     0.1267
_refine_ls_wR_factor_ref     0.1501
_refine_ls_goodness_of_fit_ref     0.996
_refine_ls_restrained_S_all     0.996
_refine_ls_number_reflns     4092
_refine_ls_number_parameters     530
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                 'calc w=1/[σ²(Fo²)+(0.0817P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.209
_refine_diff_density_min     -0.241
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'N' 'N' 0.0061 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'
_computing_data_collection     'DIFRAC (Gabe & White, 1993)'
_computing_cell_refinement     'DIFRAC (Gabe & White, 1993)'
_computing_data_reduction     'NRCVAX (Gabe et al.,  1989)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material     'WinGX (Farrugia, 1999)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    N N1 0.8109(4) 0.4658(2) 0.2072(2) 0.0424(10) Uani d . 1 . .
    O O1 0.4566(3) 0.41227(19) 0.30263(17) 0.0473(9) Uani d . 1 . .
    O O2 0.3551(4) 0.3061(3) 0.3012(3) 0.0824(13) Uani d . 1 . .
    O O3 0.6957(3) 0.29181(18) 0.25073(15) 0.0438(8) Uani d . 1 . .
    O O4 0.6532(5) 0.1788(2) 0.2904(3) 0.109(2) Uani d . 1 . .
    O O5 0.7455(3) 0.3093(2) 0.39340(16) 0.0563(10) Uani d . 1 . .
    O O6 0.6180(7) 0.2970(4) 0.4783(3) 0.137(3) Uani d . 1 . .
    O O7 0.9560(4) 0.4295(2) 0.3264(2) 0.0677(12) Uani d . 1 . .
    O O8 0.7968(4) 0.63060(19) 0.16840(17) 0.0547(10) Uani d . 1 . .
    O O9 0.8387(5) 0.6961(2) 0.2649(2) 0.0863(16) Uani d . 1 . .
    O O10 0.3615(3) 0.4339(2) 0.16916(18) 0.0506(9) Uani d . 1 . .
    O O11 0.2044(4) 0.4848(3) 0.1230(3) 0.0971(16) Uani d . 1 . .
    O O12 0.5520(3) 0.38202(18) 0.07900(15) 0.0492(10) Uani d . 1 . .
    O O13 0.7089(5) 0.3518(2) 0.0167(2) 0.0816(14) Uani d . 1 . .
    O O1W 0.4527(15) 0.4368(6) 0.5068(7) 0.157(5) Uani d P 0.50 . .
    H H1A 0.3997 0.4441 0.5398 0.236 Uiso d PR 0.50 . .
    H H1B 0.5077 0.4021 0.5148 0.236 Uiso d PR 0.50 . .
    C C1 0.5433(4) 0.3818(3) 0.2552(2) 0.0405(12) Uani d . 1 . .
    H H1 0.5055 0.3574 0.2157 0.049 Uiso calc R 1 . .
    C C2 0.6125(5) 0.3258(3) 0.2978(2) 0.0438(13) Uani d . 1 . .
    H H2 0.5599 0.2876 0.3158 0.053 Uiso calc R 1 . .
    C C3 0.6726(5) 0.3642(3) 0.3580(2) 0.0490(15) Uani d . 1 . .
    H H3 0.6127 0.3804 0.3908 0.059 Uiso calc R 1 . .
    C C4 0.7491(5) 0.4309(3) 0.3412(2) 0.0468(14) Uani d . 1 . .
    C C5 0.6813(5) 0.4848(3) 0.2924(2) 0.0418(13) Uani d . 1 . .
    H H5 0.6320 0.5182 0.3197 0.050 Uiso calc R 1 . .
    C C6 0.7700(5) 0.5288(3) 0.2504(2) 0.0494(14) Uani d . 1 . .
    H H6 0.8321 0.5487 0.2799 0.059 Uiso calc R 1 . .
    C C7 0.7118(5) 0.5894(3) 0.2074(2) 0.0459(13) Uani d . 1 . .
    H H7 0.6728 0.6236 0.2393 0.055 Uiso calc R 1 . .
    C C8 0.6210(5) 0.5581(3) 0.1574(2) 0.0406(12) Uani d . 1 . .
    C C9 0.5323(4) 0.5144(3) 0.2020(2) 0.0397(12) Uani d . 1 . .
    H H9 0.5078 0.5457 0.2409 0.048 Uiso calc R 1 . .
    C C10 0.6107(4) 0.4495(2) 0.2311(2) 0.0362(12) Uani d . 1 . .
    C C11 0.4261(5) 0.5014(3) 0.1534(2) 0.0458(13) Uani d . 1 . .
    H H11 0.3729 0.5432 0.1599 0.055 Uiso calc R 1 . .
    C C12 0.4632(5) 0.5014(3) 0.0769(2) 0.0465(14) Uani d . 1 . .
    H H12 0.4015 0.4816 0.0471 0.056 Uiso calc R 1 . .
    C C13 0.5756(5) 0.4594(3) 0.0665(2) 0.0478(14) Uani d . 1 . .
    H H13 0.6009 0.4655 0.0182 0.057 Uiso calc R 1 . .
    C C14 0.6697(5) 0.4909(3) 0.1149(2) 0.0416(13) Uani d . 1 . .
    H H14 0.7379 0.5061 0.0880 0.050 Uiso calc R 1 . .
    C C15 0.5672(5) 0.6171(3) 0.1110(3) 0.0489(14) Uani d . 1 . .
    H H15A 0.5222 0.6513 0.1391 0.059 Uiso calc R 1 . .
    H H15B 0.6280 0.6449 0.0879 0.059 Uiso calc R 1 . .
    C C16 0.4908(5) 0.5817(3) 0.0584(2) 0.0507(15) Uani d . 1 . .
    C C17 0.4573(6) 0.6101(3) -0.0017(3) 0.0678(17) Uani d . 1 . .
    H H17A 0.4830 0.6577 -0.0136 0.102 Uiso calc R 1 . .
    H H17B 0.4097 0.5839 -0.0307 0.102 Uiso calc R 1 . .
    C C18 0.7737(6) 0.4725(3) 0.4089(2) 0.0660(18) Uani d . 1 . .
    H H18A 0.7038 0.4753 0.4360 0.099 Uiso calc R 1 . .
    H H18B 0.8004 0.5216 0.3984 0.099 Uiso calc R 1 . .
    H H18C 0.8323 0.4466 0.4348 0.099 Uiso calc R 1 . .
    C C19 0.8629(5) 0.4042(3) 0.3101(3) 0.0517(15) Uani d . 1 . .
    H H19 0.8607 0.3667 0.2771 0.062 Uiso calc R 1 . .
    C C20 0.7053(4) 0.4388(3) 0.1735(2) 0.0394(12) Uani d . 1 . .
    H H20 0.7120 0.3872 0.1581 0.047 Uiso calc R 1 . .
    C C21 0.9154(5) 0.4730(4) 0.1657(3) 0.0621(16) Uani d . 1 . .
    H H21A 0.9810 0.4798 0.1958 0.093 Uiso calc R 1 . .
    H H21B 0.9081 0.5150 0.1354 0.093 Uiso calc R 1 . .
    H H21C 0.9261 0.4290 0.1385 0.093 Uiso calc R 1 . .
    C C22 0.3641(6) 0.3712(4) 0.3187(3) 0.0628(17) Uani d . 1 . .
    C C23 0.2783(6) 0.4138(4) 0.3600(4) 0.089(2) Uani d . 1 . .
    H H23A 0.2664 0.4614 0.3390 0.133 Uiso calc R 1 . .
    H H23B 0.3069 0.4202 0.4065 0.133 Uiso calc R 1 . .
    H H23C 0.2061 0.3872 0.3613 0.133 Uiso calc R 1 . .
    C C24 0.7091(5) 0.2182(3) 0.2527(3) 0.0515(14) Uani d . 1 . .
    C C25 0.8001(5) 0.1921(3) 0.2039(3) 0.0517(14) Uani d . 1 . .
    C C26 0.8602(6) 0.2382(3) 0.1606(3) 0.0606(16) Uani d . 1 . .
    H H26 0.8440 0.2887 0.1613 0.073 Uiso calc R 1 . .
    C C27 0.9435(6) 0.2121(4) 0.1162(3) 0.0739(19) Uani d . 1 . .
    H H27 0.9840 0.2442 0.0871 0.089 Uiso calc R 1 . .
    C C28 0.9662(7) 0.1361(4) 0.1156(4) 0.081(2) Uani d . 1 . .
    H H28 1.0205 0.1172 0.0845 0.097 Uiso calc R 1 . .
    C C29 0.9110(7) 0.0901(4) 0.1591(4) 0.082(2) Uani d . 1 . .
    H H29 0.9305 0.0401 0.1597 0.098 Uiso calc R 1 . .
    C C30 0.8267(6) 0.1156(3) 0.2026(4) 0.076(2) Uani d . 1 . .
    H H30 0.7867 0.0829 0.2313 0.091 Uiso calc R 1 . .
    C C31 0.7080(7) 0.2792(4) 0.4532(4) 0.0745(19) Uani d . 1 . .
    C C32 0.7891(7) 0.2250(4) 0.4806(3) 0.092(2) Uani d . 1 . .
    H H32A 0.8670 0.2431 0.4752 0.138 Uiso calc R 1 . .
    H H32B 0.7807 0.1792 0.4558 0.138 Uiso calc R 1 . .
    H H32C 0.7733 0.2169 0.5290 0.138 Uiso calc R 1 . .
    C C33 0.8555(6) 0.6848(3) 0.2056(4) 0.0667(18) Uani d . 1 . .
    C C34 0.9414(7) 0.7233(4) 0.1601(4) 0.099(2) Uani d . 1 . .
    H H34A 0.9086 0.7302 0.1147 0.148 Uiso calc R 1 . .
    H H34B 1.0104 0.6937 0.1566 0.148 Uiso calc R 1 . .
    H H34C 0.9604 0.7706 0.1798 0.148 Uiso calc R 1 . .
    C C35 0.2509(5) 0.4329(3) 0.1512(3) 0.0550(15) Uani d . 1 . .
    C C36 0.1945(6) 0.3630(4) 0.1650(4) 0.086(2) Uani d . 1 . .
    H H36A 0.2522 0.3250 0.1705 0.130 Uiso calc R 1 . .
    H H36B 0.1445 0.3506 0.1268 0.130 Uiso calc R 1 . .
    H H36C 0.1494 0.3668 0.2067 0.130 Uiso calc R 1 . .
    C C37 0.6245(6) 0.3329(3) 0.0482(3) 0.0553(15) Uani d . 1 . .
    C C38 0.5864(6) 0.2548(3) 0.0582(3) 0.0549(16) Uani d . 1 . .
    C C39 0.6559(7) 0.2000(3) 0.0315(3) 0.076(2) Uani d . 1 . .
    H H39 0.7251 0.2121 0.0093 0.091 Uiso calc R 1 . .
    C C40 0.6216(10) 0.1249(4) 0.0379(4) 0.100(3) Uani d . 1 . .
    H H40 0.6682 0.0872 0.0204 0.120 Uiso calc R 1 . .
    C C41 0.5203(10) 0.1088(5) 0.0698(5) 0.115(3) Uani d . 1 . .
    H H41 0.4982 0.0594 0.0738 0.138 Uiso calc R 1 . .
    C C42 0.4482(8) 0.1630(4) 0.0966(4) 0.100(2) Uani d . 1 . .
    H H42 0.3782 0.1507 0.1178 0.120 Uiso calc R 1 . .
    C C43 0.4837(6) 0.2370(3) 0.0908(3) 0.0716(19) Uani d . 1 . .
    H H43 0.4374 0.2744 0.1092 0.086 Uiso calc R 1 . .
_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_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    N1 C21 . 1.450(7) ?
    N1 C20 . 1.461(6) ?
    N1 C6 . 1.486(6) ?
    O1 C22 . 1.334(7) ?
    O1 C1 . 1.460(5) ?
    O2 C22 . 1.227(8) ?
    O3 C24 . 1.338(6) ?
    O3 C2 . 1.454(6) ?
    O4 C24 . 1.203(6) ?
    O5 C31 . 1.344(7) ?
    O5 C3 . 1.464(6) ?
    O6 C31 . 1.188(8) ?
    O7 C19 . 1.207(6) ?
    O8 C33 . 1.388(7) ?
    O8 C7 . 1.440(6) ?
    O9 C33 . 1.174(8) ?
    O10 C35 . 1.320(7) ?
    O10 C11 . 1.459(6) ?
    O11 C35 . 1.207(7) ?
    O12 C37 . 1.355(7) ?
    O12 C13 . 1.442(6) ?
    O13 C37 . 1.196(7) ?
    O1W H1A . 0.8898 ?
    O1W H1B . 0.9036 ?
    C1 C10 . 1.521(6) ?
    C1 C2 . 1.526(6) ?
    C1 H1 . 0.9800 ?
    C2 C3 . 1.518(7) ?
    C2 H2 . 0.9800 ?
    C3 C4 . 1.528(7) ?
    C3 H3 . 0.9800 ?
    C4 C19 . 1.518(8) ?
    C4 C18 . 1.530(7) ?
    C4 C5 . 1.560(7) ?
    C5 C6 . 1.526(7) ?
    C5 C10 . 1.568(6) ?
    C5 H5 . 0.9800 ?
    C6 C7 . 1.526(7) ?
    C6 H6 . 0.9800 ?
    C7 C8 . 1.529(7) ?
    C7 H7 . 0.9800 ?
    C8 C15 . 1.522(6) ?
    C8 C9 . 1.549(7) ?
    C8 C14 . 1.565(7) ?
    C9 C11 . 1.558(7) ?
    C9 C10 . 1.581(6) ?
    C9 H9 . 0.9800 ?
    C10 C20 . 1.567(6) ?
    C11 C12 . 1.533(7) ?
    C11 H11 . 0.9800 ?
    C12 C13 . 1.513(8) ?
    C12 C16 . 1.525(7) ?
    C12 H12 . 0.9800 ?
    C13 C14 . 1.539(7) ?
    C13 H13 . 0.9800 ?
    C14 C20 . 1.524(6) ?
    C14 H14 . 0.9800 ?
    C15 C16 . 1.487(7) ?
    C15 H15A . 0.9700 ?
    C15 H15B . 0.9700 ?
    C16 C17 . 1.322(7) ?
    C17 H17A . 0.9300 ?
    C17 H17B . 0.9300 ?
    C18 H18A . 0.9600 ?
    C18 H18B . 0.9600 ?
    C18 H18C . 0.9600 ?
    C19 H19 . 0.9300 ?
    C20 H20 . 0.9800 ?
    C21 H21A . 0.9600 ?
    C21 H21B . 0.9600 ?
    C21 H21C . 0.9600 ?
    C22 C23 . 1.482(9) ?
    C23 H23A . 0.9600 ?
    C23 H23B . 0.9600 ?
    C23 H23C . 0.9600 ?
    C24 C25 . 1.484(7) ?
    C25 C26 . 1.366(7) ?
    C25 C30 . 1.413(7) ?
    C26 C27 . 1.369(8) ?
    C26 H26 . 0.9300 ?
    C27 C28 . 1.396(9) ?
    C27 H27 . 0.9300 ?
    C28 C29 . 1.341(9) ?
    C28 H28 . 0.9300 ?
    C29 C30 . 1.362(9) ?
    C29 H29 . 0.9300 ?
    C30 H30 . 0.9300 ?
    C31 C32 . 1.452(9) ?
    C32 H32A . 0.9600 ?
    C32 H32B . 0.9600 ?
    C32 H32C . 0.9600 ?
    C33 C34 . 1.492(10) ?
    C34 H34A . 0.9600 ?
    C34 H34B . 0.9600 ?
    C34 H34C . 0.9600 ?
    C35 C36 . 1.444(8) ?
    C36 H36A . 0.9600 ?
    C36 H36B . 0.9600 ?
    C36 H36C . 0.9600 ?
    C37 C38 . 1.487(8) ?
    C38 C39 . 1.372(8) ?
    C38 C43 . 1.377(8) ?
    C39 C40 . 1.418(9) ?
    C39 H39 . 0.9300 ?
    C40 C41 . 1.349(12) ?
    C40 H40 . 0.9300 ?
    C41 C42 . 1.383(11) ?
    C41 H41 . 0.9300 ?
    C42 C43 . 1.400(9) ?
    C42 H42 . 0.9300 ?
    C43 H43 . 0.9300 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C21 N1 C20 . . 118.4(4) ?
    C21 N1 C6 . . 120.1(4) ?
    C20 N1 C6 . . 103.9(4) ?
    C22 O1 C1 . . 118.8(4) ?
    C24 O3 C2 . . 118.4(4) ?
    C31 O5 C3 . . 119.2(5) ?
    C33 O8 C7 . . 115.2(4) ?
    C35 O10 C11 . . 116.6(4) ?
    C37 O12 C13 . . 116.4(4) ?
    H1A O1W H1B . . 117.6 ?
    O1 C1 C10 . . 103.7(4) ?
    O1 C1 C2 . . 105.7(3) ?
    C10 C1 C2 . . 115.4(4) ?
    O1 C1 H1 . . 110.5 ?
    C10 C1 H1 . . 110.5 ?
    C2 C1 H1 . . 110.5 ?
    O3 C2 C3 . . 111.5(4) ?
    O3 C2 C1 . . 106.8(3) ?
    C3 C2 C1 . . 110.3(4) ?
    O3 C2 H2 . . 109.4 ?
    C3 C2 H2 . . 109.4 ?
    C1 C2 H2 . . 109.4 ?
    O5 C3 C2 . . 107.9(4) ?
    O5 C3 C4 . . 107.5(4) ?
    C2 C3 C4 . . 117.5(4) ?
    O5 C3 H3 . . 107.9 ?
    C2 C3 H3 . . 107.9 ?
    C4 C3 H3 . . 107.9 ?
    C19 C4 C3 . . 109.3(5) ?
    C19 C4 C18 . . 109.3(5) ?
    C3 C4 C18 . . 108.2(4) ?
    C19 C4 C5 . . 113.2(4) ?
    C3 C4 C5 . . 109.3(4) ?
    C18 C4 C5 . . 107.4(4) ?
    C6 C5 C4 . . 107.9(4) ?
    C6 C5 C10 . . 99.2(3) ?
    C4 C5 C10 . . 117.3(4) ?
    C6 C5 H5 . . 110.6 ?
    C4 C5 H5 . . 110.6 ?
    C10 C5 H5 . . 110.6 ?
    N1 C6 C5 . . 96.3(4) ?
    N1 C6 C7 . . 112.6(4) ?
    C5 C6 C7 . . 111.5(4) ?
    N1 C6 H6 . . 111.9 ?
    C5 C6 H6 . . 111.9 ?
    C7 C6 H6 . . 111.9 ?
    O8 C7 C6 . . 110.7(4) ?
    O8 C7 C8 . . 109.1(3) ?
    C6 C7 C8 . . 112.1(4) ?
    O8 C7 H7 . . 108.2 ?
    C6 C7 H7 . . 108.2 ?
    C8 C7 H7 . . 108.2 ?
    C15 C8 C7 . . 112.9(4) ?
    C15 C8 C9 . . 114.3(4) ?
    C7 C8 C9 . . 106.9(3) ?
    C15 C8 C14 . . 112.4(4) ?
    C7 C8 C14 . . 111.7(4) ?
    C9 C8 C14 . . 97.5(4) ?
    C8 C9 C11 . . 105.2(4) ?
    C8 C9 C10 . . 101.3(4) ?
    C11 C9 C10 . . 123.4(4) ?
    C8 C9 H9 . . 108.6 ?
    C11 C9 H9 . . 108.6 ?
    C10 C9 H9 . . 108.6 ?
    C1 C10 C20 . . 118.1(4) ?
    C1 C10 C5 . . 111.2(4) ?
    C20 C10 C5 . . 102.8(4) ?
    C1 C10 C9 . . 114.3(4) ?
    C20 C10 C9 . . 103.7(4) ?
    C5 C10 C9 . . 105.2(4) ?
    O10 C11 C12 . . 110.0(4) ?
    O10 C11 C9 . . 113.6(4) ?
    C12 C11 C9 . . 111.0(4) ?
    O10 C11 H11 . . 107.3 ?
    C12 C11 H11 . . 107.3 ?
    C9 C11 H11 . . 107.3 ?
    C13 C12 C16 . . 105.4(4) ?
    C13 C12 C11 . . 111.5(4) ?
    C16 C12 C11 . . 106.4(4) ?
    C13 C12 H12 . . 111.1 ?
    C16 C12 H12 . . 111.1 ?
    C11 C12 H12 . . 111.1 ?
    O12 C13 C12 . . 107.5(4) ?
    O12 C13 C14 . . 112.9(4) ?
    C12 C13 C14 . . 109.7(4) ?
    O12 C13 H13 . . 108.9 ?
    C12 C13 H13 . . 108.9 ?
    C14 C13 H13 . . 108.9 ?
    C20 C14 C13 . . 114.2(4) ?
    C20 C14 C8 . . 100.8(3) ?
    C13 C14 C8 . . 110.5(4) ?
    C20 C14 H14 . . 110.3 ?
    C13 C14 H14 . . 110.3 ?
    C8 C14 H14 . . 110.3 ?
    C16 C15 C8 . . 109.9(4) ?
    C16 C15 H15A . . 109.7 ?
    C8 C15 H15A . . 109.7 ?
    C16 C15 H15B . . 109.7 ?
    C8 C15 H15B . . 109.7 ?
    H15A C15 H15B . . 108.2 ?
    C17 C16 C15 . . 127.0(6) ?
    C17 C16 C12 . . 120.8(5) ?
    C15 C16 C12 . . 111.9(4) ?
    C16 C17 H17A . . 120.0 ?
    C16 C17 H17B . . 120.0 ?
    H17A C17 H17B . . 120.0 ?
    C4 C18 H18A . . 109.5 ?
    C4 C18 H18B . . 109.5 ?
    H18A C18 H18B . . 109.5 ?
    C4 C18 H18C . . 109.5 ?
    H18A C18 H18C . . 109.5 ?
    H18B C18 H18C . . 109.5 ?
    O7 C19 C4 . . 123.0(5) ?
    O7 C19 H19 . . 118.5 ?
    C4 C19 H19 . . 118.5 ?
    N1 C20 C14 . . 110.3(4) ?
    N1 C20 C10 . . 102.9(4) ?
    C14 C20 C10 . . 105.0(4) ?
    N1 C20 H20 . . 112.7 ?
    C14 C20 H20 . . 112.7 ?
    C10 C20 H20 . . 112.7 ?
    N1 C21 H21A . . 109.5 ?
    N1 C21 H21B . . 109.5 ?
    H21A C21 H21B . . 109.5 ?
    N1 C21 H21C . . 109.5 ?
    H21A C21 H21C . . 109.5 ?
    H21B C21 H21C . . 109.5 ?
    O2 C22 O1 . . 122.4(6) ?
    O2 C22 C23 . . 126.0(7) ?
    O1 C22 C23 . . 111.7(6) ?
    C22 C23 H23A . . 109.5 ?
    C22 C23 H23B . . 109.5 ?
    H23A C23 H23B . . 109.5 ?
    C22 C23 H23C . . 109.5 ?
    H23A C23 H23C . . 109.5 ?
    H23B C23 H23C . . 109.5 ?
    O4 C24 O3 . . 122.9(5) ?
    O4 C24 C25 . . 124.9(5) ?
    O3 C24 C25 . . 112.3(5) ?
    C26 C25 C30 . . 118.4(6) ?
    C26 C25 C24 . . 123.3(5) ?
    C30 C25 C24 . . 118.3(5) ?
    C25 C26 C27 . . 121.7(6) ?
    C25 C26 H26 . . 119.1 ?
    C27 C26 H26 . . 119.1 ?
    C26 C27 C28 . . 118.3(6) ?
    C26 C27 H27 . . 120.8 ?
    C28 C27 H27 . . 120.8 ?
    C29 C28 C27 . . 121.0(7) ?
    C29 C28 H28 . . 119.5 ?
    C27 C28 H28 . . 119.5 ?
    C28 C29 C30 . . 120.8(6) ?
    C28 C29 H29 . . 119.6 ?
    C30 C29 H29 . . 119.6 ?
    C29 C30 C25 . . 119.7(6) ?
    C29 C30 H30 . . 120.1 ?
    C25 C30 H30 . . 120.1 ?
    O6 C31 O5 . . 121.3(7) ?
    O6 C31 C32 . . 126.6(7) ?
    O5 C31 C32 . . 112.2(7) ?
    C31 C32 H32A . . 109.5 ?
    C31 C32 H32B . . 109.5 ?
    H32A C32 H32B . . 109.5 ?
    C31 C32 H32C . . 109.5 ?
    H32A C32 H32C . . 109.5 ?
    H32B C32 H32C . . 109.5 ?
    O9 C33 O8 . . 122.9(6) ?
    O9 C33 C34 . . 126.7(6) ?
    O8 C33 C34 . . 110.4(6) ?
    C33 C34 H34A . . 109.5 ?
    C33 C34 H34B . . 109.5 ?
    H34A C34 H34B . . 109.5 ?
    C33 C34 H34C . . 109.5 ?
    H34A C34 H34C . . 109.5 ?
    H34B C34 H34C . . 109.5 ?
    O11 C35 O10 . . 122.4(6) ?
    O11 C35 C36 . . 124.1(6) ?
    O10 C35 C36 . . 113.4(6) ?
    C35 C36 H36A . . 109.5 ?
    C35 C36 H36B . . 109.5 ?
    H36A C36 H36B . . 109.5 ?
    C35 C36 H36C . . 109.5 ?
    H36A C36 H36C . . 109.5 ?
    H36B C36 H36C . . 109.5 ?
    O13 C37 O12 . . 122.4(6) ?
    O13 C37 C38 . . 125.2(6) ?
    O12 C37 C38 . . 112.5(6) ?
    C39 C38 C43 . . 120.2(6) ?
    C39 C38 C37 . . 117.5(6) ?
    C43 C38 C37 . . 122.2(6) ?
    C38 C39 C40 . . 119.6(7) ?
    C38 C39 H39 . . 120.2 ?
    C40 C39 H39 . . 120.2 ?
    C41 C40 C39 . . 119.1(8) ?
    C41 C40 H40 . . 120.4 ?
    C39 C40 H40 . . 120.4 ?
    C40 C41 C42 . . 122.4(8) ?
    C40 C41 H41 . . 118.8 ?
    C42 C41 H41 . . 118.8 ?
    C41 C42 C43 . . 118.0(8) ?
    C41 C42 H42 . . 121.0 ?
    C43 C42 H42 . . 121.0 ?
    C38 C43 C42 . . 120.6(7) ?
    C38 C43 H43 . . 119.7 ?
    C42 C43 H43 . . 119.7 ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    O1W H1A O11 4_565 0.89 2.38 3.205(15) 155
    O1W H1B O6 . 0.90 2.39 3.208(15) 151
    C15 H15A O4 3_655 0.97 2.48 3.359(8) 150
    C23 H23B O1W . 0.96 2.58 3.491(17) 159
    C29 H29 O7 3_745 0.93 2.40 3.290(8) 160
data_global
_journal_date_recd_electronic     2009-04-07
_journal_date_accepted     2009-05-14
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2009
_journal_volume     65
_journal_issue      6
_journal_page_first     o1432
_journal_page_last     o1432
_journal_paper_category     QO
_journal_coeditor_code     XU2510
_publ_contact_author_name     'Feng-Zheng Chen'
_publ_contact_author_address
;
Department of Chemistry and Life Sciences, LeshanTeachers College, Leshan
614004, People's Republic of China
;
_publ_contact_author_email     'fzchen7200@163.com'
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;\
(1β,2α,3α,7α,11α,13β)-1,3,7,11-Tetraacetoxy-2,13-bis(benzyloxy)-\
21-dimethyl-19,21-secohetisan-19-al hemihydrate
;
loop_
    _publ_author_name
    _publ_author_address
    'Chen, Feng-Zheng'
;
Department of Chemistry and Life Sciences,
Leshan Teachers' College,
Leshan 614004,
People's Republic of China
;
    'Xiang, Qing-Xiang'
;
Department of Chemistry and Life Sciences,
Leshan Teachers' College,
Leshan 614004,
People's Republic of China
;
    'Zhang, Yuan-Qin'
;
Department of Chemistry and Life Sciences,
Leshan Teachers' College,
Leshan 614004,
People's Republic of China
;
    'Xiong, Jun-Ru'
;
Department of Chemistry and Life Sciences,
Leshan Teachers' College,
Leshan 614004,
People's Republic of China
;
