##############################################################################
###                                                                        ###
###        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 2.1.    #
#                                                                            #
# 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                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
                                             
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common     ?
_chemical_formula_moiety     'C25 H34 O3'
_chemical_formula_sum     'C25 H34 O3'
_chemical_formula_iupac     'C25 H34 O3'
_chemical_formula_weight     382.52
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P 21 21 21'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y, z+1/2'
    '-x, y+1/2, -z+1/2'
    'x+1/2, -y+1/2, -z'
_cell_length_a     10.0940(2)
_cell_length_b     13.5844(3)
_cell_length_c     16.1679(3)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     2216.96(8)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     27079
_cell_measurement_theta_min     2.93
_cell_measurement_theta_max     27.49
_cell_measurement_temperature     293.0(10)
_exptl_crystal_description     plate
_exptl_crystal_colour     colourless
_exptl_crystal_size_max      .30
_exptl_crystal_size_mid      .30
_exptl_crystal_size_min      .05
_exptl_crystal_density_diffrn     1.146
_exptl_crystal_density_meas     'not determined'
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     832
_exptl_absorpt_coefficient_mu      .073
_exptl_absorpt_correction_type     none
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_exptl_special_details
;
The data collection covered the whole sphere of reciprocal space. The
crystal-to-detector distance was 34 mm. Crystal decay was monitored by
repeating the initial frames at the end of data collection and analysing
the duplicate reflections.
;
_diffrn_ambient_temperature     293.0(10)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength      .71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Nonius KappaCCD'
_diffrn_measurement_method
;
399 frames via ω-rotation (Δω = 1°) with four sets at
different κ-angles and two times 75 s per frame
;
_diffrn_detector_area_resol_mean     '10 vertical, 18 horizontal'
_diffrn_reflns_number     27079
_diffrn_reflns_av_R_equivalents      .053
_diffrn_reflns_av_sigmaI/netI      .0646
_diffrn_reflns_theta_min     2.93
_diffrn_reflns_theta_max     27.49
_diffrn_reflns_theta_full     27.49
_diffrn_measured_fraction_theta_max      .996
_diffrn_measured_fraction_theta_full      .996
_diffrn_reflns_limit_h_min     -13
_diffrn_reflns_limit_h_max     13
_diffrn_reflns_limit_k_min     -17
_diffrn_reflns_limit_k_max     17
_diffrn_reflns_limit_l_min     -20
_diffrn_reflns_limit_l_max     20
_diffrn_standards_number     none
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
_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.
;
_reflns_number_total     2863
_reflns_number_gt     1585
_reflns_threshold_expression     >2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all      .1294
_refine_ls_R_factor_gt      .0525
_refine_ls_wR_factor_ref      .1226
_refine_ls_goodness_of_fit_ref     1.001
_refine_ls_restrained_S_all     1.001
_refine_ls_number_reflns     2863
_refine_ls_number_parameters     257
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
             'calc w = 1/[σ²(Fo²)+(0.0657P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_shift/su_max      .001
_refine_ls_shift/su_mean      .000
_refine_diff_density_max      .105
_refine_diff_density_min      -.128
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details     ?
_refine_ls_abs_structure_Flack     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C'  .0033  .0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H'  .0000  .0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O'  .0106  .0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'COLLECT (Nonius, 1998)'
_computing_cell_refinement
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_reduction
;
DENZO and SCALEPACK
;
_computing_structure_solution     'SHELXS97 (Sheldrick, 1990)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELTXL-Plus (Sheldrick, 1991)'
_computing_publication_material     'SHELXL97 and PARST95 (Nardelli, 1995)'
loop_
    _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
    _atom_site_type_symbol
    O1  -.3780(3)  .0350(3)  .9852(2)  .1478(13) Uani d . 1 . . O
    O2  .6597(2)  .33181(17)  .91519(13)  .0832(7) Uani d . 1 . . O
    O3  .8506(2)  .26059(16)  .87948(13)  .0860(7) Uani d . 1 . . O
    C1  -.0315(4)  .0102(2)  .96027(17)  .0675(8) Uani d . 1 . . C
    H1  .0447  .0165  .9921  .081 Uiso calc R 1 . . H
    C2  -.1463(4)  .0267(3)  .9966(2)  .0823(10) Uani d . 1 . . C
    H2  -.1480  .0428 1.0525  .099 Uiso calc R 1 . . H
    C3  -.2704(4)  .0204(3)  .9511(3)  .0922(12) Uani d . 1 . . C
    C4  -.2614(3)  -.0032(3)  .8649(2)  .0802(10) Uani d . 1 . . C
    H4  -.3393  -.0063  .8343  .096 Uiso calc R 1 . . H
    C5  -.1465(3)  -.0210(2)  .82625(18)  .0622(8) Uani d . 1 . . C
    C6  -.1397(3)  -.0397(3)  .73515(19)  .0882(11) Uani d . 1 . . C
    H6A  -.1119  -.1072  .7259  .106 Uiso calc R 1 . . H
    H6B  -.2275  -.0321  .7117  .106 Uiso calc R 1 . . H
    C7  -.0485(3)  .0263(3)  .69234(18)  .0720(9) Uani d . 1 . . C
    H7A  -.0891  .0908  .6888  .086 Uiso calc R 1 . . H
    H7B  -.0363  .0024  .6363  .086 Uiso calc R 1 . . H
    C8  .0870(3)  .03722(19)  .73251(15)  .0495(7) Uani d . 1 . . C
    H8  .1349  -.0251  .7262  .059 Uiso calc R 1 . . H
    C9  .0742(3)  .05968(17)  .82519(15)  .0471(6) Uani d . 1 . . C
    H9  .0272  .1226  .8291  .057 Uiso calc R 1 . . H
    C10  -.0151(3)  -.0180(2)  .87078(16)  .0558(7) Uani d . 1 . . C
    C11  .2094(3)  .0760(2)  .86592(16)  .0591(7) Uani d . 1 . . C
    H11A  .2576  .0142  .8666  .071 Uiso calc R 1 . . H
    H11B  .1962  .0964  .9228  .071 Uiso calc R 1 . . H
    C12  .2931(3)  .1541(2)  .82087(15)  .0564(7) Uani d . 1 . . C
    H12A  .2514  .2180  .8271  .068 Uiso calc R 1 . . H
    H12B  .3802  .1574  .8460  .068 Uiso calc R 1 . . H
    C13  .3077(3)  .13053(18)  .72875(14)  .0460(6) Uani d . 1 . . C
    C14  .1683(3)  .11778(18)  .69291(14)  .0478(7) Uani d . 1 . . C
    H14  .1213  .1795  .7042  .057 Uiso calc R 1 . . H
    C15  .1920(3)  .1153(2)  .59950(16)  .0670(8) Uani d . 1 . . C
    H15A  .1140  .1371  .5697  .080 Uiso calc R 1 . . H
    H15B  .2150  .0495  .5813  .080 Uiso calc R 1 . . H
    C16  .3083(3)  .1869(2)  .58619(16)  .0638(8) Uani d . 1 . . C
    H16A  .2785  .2453  .5572  .077 Uiso calc R 1 . . H
    H16B  .3774  .1557  .5537  .077 Uiso calc R 1 . . H
    C17  .3614(3)  .21452(19)  .67315(14)  .0508(7) Uani d . 1 . . C
    H17  .3170  .2754  .6901  .061 Uiso calc R 1 . . H
    C18  .3932(3)  .0375(2)  .71815(18)  .0617(8) Uani d . 1 . . C
    H18A  .4782  .0478  .7434  .092 Uiso calc R 1 . . H
    H18B  .4048  .0240  .6603  .092 Uiso calc R 1 . . H
    H18C  .3500  -.0174  .7441  .092 Uiso calc R 1 . . H
    C19  .0467(3)  -.1221(2)  .8698(2)  .0732(9) Uani d . 1 . . C
    H19A  .1273  -.1219  .9013  .110 Uiso calc R 1 . . H
    H19B  .0656  -.1409  .8138  .110 Uiso calc R 1 . . H
    H19C  -.0144  -.1683  .8936  .110 Uiso calc R 1 . . H
    C20  .5110(3)  .2347(2)  .67331(16)  .0579(7) Uani d . 1 . . C
    H20  .5565  .1736  .6584  .069 Uiso calc R 1 . . H
    C21  .5478(4)  .3133(2)  .60891(19)  .0865(10) Uani d . 1 . . C
    H21A  .5047  .3742  .6225  .130 Uiso calc R 1 . . H
    H21B  .5197  .2920  .5551  .130 Uiso calc R 1 . . H
    H21C  .6421  .3228  .6089  .130 Uiso calc R 1 . . H
    C22  .5610(3)  .26675(19)  .75581(16)  .0556(7) Uani d . 1 . . C
    H22  .5055  .3070  .7869  .067 Uiso calc R 1 . . H
    C23  .6756(3)  .24362(19)  .78871(17)  .0618(8) Uani d . 1 . . C
    H23  .7296  .1996  .7603  .074 Uiso calc R 1 . . H
    C24  .7234(3)  .2829(2)  .86745(18)  .0621(8) Uani d . 1 . . C
    C25  .9105(4)  .2956(3)  .9551(2)  .1067(14) Uani d . 1 . . C
    H25A  .9068  .3662  .9565  .160 Uiso calc R 1 . . H
    H25B 1.0013  .2746  .9573  .160 Uiso calc R 1 . . H
    H25C  .8634  .2693 1.0016  .160 Uiso calc R 1 . . H
_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
    O1 C3 . 1.234(4) ?
    O2 C24 . 1.205(3) ?
    O3 C24 . 1.333(4) ?
    O3 C25 . 1.444(4) ?
    C1 C2 . 1.318(4) ?
    C1 C10 . 1.506(4) ?
    C1 H1 .  .9300 ?
    C2 C3 . 1.455(5) ?
    C2 H2 .  .9300 ?
    C3 C4 . 1.433(5) ?
    C4 C5 . 1.340(4) ?
    C4 H4 .  .9300 ?
    C5 C6 . 1.496(4) ?
    C5 C10 . 1.510(4) ?
    C6 C7 . 1.459(4) ?
    C6 H6A .  .9700 ?
    C6 H6B .  .9700 ?
    C7 C8 . 1.522(4) ?
    C7 H7A .  .9700 ?
    C7 H7B .  .9700 ?
    C8 C14 . 1.510(4) ?
    C8 C9 . 1.535(3) ?
    C8 H8 .  .9800 ?
    C9 C11 . 1.531(4) ?
    C9 C10 . 1.572(4) ?
    C9 H9 .  .9800 ?
    C10 C19 . 1.546(4) ?
    C11 C12 . 1.540(4) ?
    C11 H11A .  .9700 ?
    C11 H11B .  .9700 ?
    C12 C13 . 1.531(3) ?
    C12 H12A .  .9700 ?
    C12 H12B .  .9700 ?
    C13 C14 . 1.532(4) ?
    C13 C18 . 1.540(4) ?
    C13 C17 . 1.550(3) ?
    C14 C15 . 1.529(3) ?
    C14 H14 .  .9800 ?
    C15 C16 . 1.540(4) ?
    C15 H15A .  .9700 ?
    C15 H15B .  .9700 ?
    C16 C17 . 1.551(4) ?
    C16 H16A .  .9700 ?
    C16 H16B .  .9700 ?
    C17 C20 . 1.535(4) ?
    C17 H17 .  .9800 ?
    C18 H18A .  .9600 ?
    C18 H18B .  .9600 ?
    C18 H18C .  .9600 ?
    C19 H19A .  .9600 ?
    C19 H19B .  .9600 ?
    C19 H19C .  .9600 ?
    C20 C22 . 1.491(4) ?
    C20 C21 . 1.536(4) ?
    C20 H20 .  .9800 ?
    C21 H21A .  .9600 ?
    C21 H21B .  .9600 ?
    C21 H21C .  .9600 ?
    C22 C23 . 1.311(4) ?
    C22 H22 .  .9300 ?
    C23 C24 . 1.463(4) ?
    C23 H23 .  .9300 ?
    C25 H25A .  .9600 ?
    C25 H25B .  .9600 ?
    C25 H25C .  .9600 ?
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
    C24 O3 C25 . . 116.9(3) ?
    C2 C1 C10 . . 124.6(3) ?
    C2 C1 H1 . . 117.7 ?
    C10 C1 H1 . . 117.7 ?
    C1 C2 C3 . . 121.4(3) ?
    C1 C2 H2 . . 119.3 ?
    C3 C2 H2 . . 119.3 ?
    O1 C3 C4 . . 121.8(4) ?
    O1 C3 C2 . . 121.5(4) ?
    C4 C3 C2 . . 116.7(3) ?
    C5 C4 C3 . . 123.3(3) ?
    C5 C4 H4 . . 118.3 ?
    C3 C4 H4 . . 118.3 ?
    C4 C5 C6 . . 122.0(3) ?
    C4 C5 C10 . . 122.2(3) ?
    C6 C5 C10 . . 115.7(3) ?
    C7 C6 C5 . . 113.1(3) ?
    C7 C6 H6A . . 109.0 ?
    C5 C6 H6A . . 109.0 ?
    C7 C6 H6B . . 109.0 ?
    C5 C6 H6B . . 109.0 ?
    H6A C6 H6B . . 107.8 ?
    C6 C7 C8 . . 115.1(2) ?
    C6 C7 H7A . . 108.5 ?
    C8 C7 H7A . . 108.5 ?
    C6 C7 H7B . . 108.5 ?
    C8 C7 H7B . . 108.5 ?
    H7A C7 H7B . . 107.5 ?
    C14 C8 C7 . . 112.2(2) ?
    C14 C8 C9 . . 108.4(2) ?
    C7 C8 C9 . . 111.1(2) ?
    C14 C8 H8 . . 108.3 ?
    C7 C8 H8 . . 108.3 ?
    C9 C8 H8 . . 108.3 ?
    C11 C9 C8 . . 111.9(2) ?
    C11 C9 C10 . . 114.0(2) ?
    C8 C9 C10 . . 111.9(2) ?
    C11 C9 H9 . . 106.1 ?
    C8 C9 H9 . . 106.1 ?
    C10 C9 H9 . . 106.1 ?
    C1 C10 C5 . . 111.6(3) ?
    C1 C10 C19 . . 106.7(2) ?
    C5 C10 C19 . . 109.0(2) ?
    C1 C10 C9 . . 110.0(2) ?
    C5 C10 C9 . . 107.4(2) ?
    C19 C10 C9 . . 112.2(2) ?
    C9 C11 C12 . . 112.6(2) ?
    C9 C11 H11A . . 109.1 ?
    C12 C11 H11A . . 109.1 ?
    C9 C11 H11B . . 109.1 ?
    C12 C11 H11B . . 109.1 ?
    H11A C11 H11B . . 107.8 ?
    C13 C12 C11 . . 111.6(2) ?
    C13 C12 H12A . . 109.3 ?
    C11 C12 H12A . . 109.3 ?
    C13 C12 H12B . . 109.3 ?
    C11 C12 H12B . . 109.3 ?
    H12A C12 H12B . . 108.0 ?
    C12 C13 C14 . . 107.6(2) ?
    C12 C13 C18 . . 109.5(2) ?
    C14 C13 C18 . . 112.3(2) ?
    C12 C13 C17 . . 116.3(2) ?
    C14 C13 C17 . . 100.67(19) ?
    C18 C13 C17 . . 110.1(2) ?
    C8 C14 C15 . . 119.2(2) ?
    C8 C14 C13 . . 114.9(2) ?
    C15 C14 C13 . . 103.4(2) ?
    C8 C14 H14 . . 106.1 ?
    C15 C14 H14 . . 106.1 ?
    C13 C14 H14 . . 106.1 ?
    C14 C15 C16 . . 104.1(2) ?
    C14 C15 H15A . . 110.9 ?
    C16 C15 H15A . . 110.9 ?
    C14 C15 H15B . . 110.9 ?
    C16 C15 H15B . . 110.9 ?
    H15A C15 H15B . . 109.0 ?
    C15 C16 C17 . . 106.8(2) ?
    C15 C16 H16A . . 110.4 ?
    C17 C16 H16A . . 110.4 ?
    C15 C16 H16B . . 110.4 ?
    C17 C16 H16B . . 110.4 ?
    H16A C16 H16B . . 108.6 ?
    C20 C17 C13 . . 118.3(2) ?
    C20 C17 C16 . . 112.6(2) ?
    C13 C17 C16 . . 103.1(2) ?
    C20 C17 H17 . . 107.4 ?
    C13 C17 H17 . . 107.4 ?
    C16 C17 H17 . . 107.4 ?
    C13 C18 H18A . . 109.5 ?
    C13 C18 H18B . . 109.5 ?
    H18A C18 H18B . . 109.5 ?
    C13 C18 H18C . . 109.5 ?
    H18A C18 H18C . . 109.5 ?
    H18B C18 H18C . . 109.5 ?
    C10 C19 H19A . . 109.5 ?
    C10 C19 H19B . . 109.5 ?
    H19A C19 H19B . . 109.5 ?
    C10 C19 H19C . . 109.5 ?
    H19A C19 H19C . . 109.5 ?
    H19B C19 H19C . . 109.5 ?
    C22 C20 C17 . . 112.7(2) ?
    C22 C20 C21 . . 108.8(2) ?
    C17 C20 C21 . . 111.2(2) ?
    C22 C20 H20 . . 108.0 ?
    C17 C20 H20 . . 108.0 ?
    C21 C20 H20 . . 108.0 ?
    C20 C21 H21A . . 109.5 ?
    C20 C21 H21B . . 109.5 ?
    H21A C21 H21B . . 109.5 ?
    C20 C21 H21C . . 109.5 ?
    H21A C21 H21C . . 109.5 ?
    H21B C21 H21C . . 109.5 ?
    C23 C22 C20 . . 126.3(3) ?
    C23 C22 H22 . . 116.9 ?
    C20 C22 H22 . . 116.9 ?
    C22 C23 C24 . . 123.9(3) ?
    C22 C23 H23 . . 118.1 ?
    C24 C23 H23 . . 118.1 ?
    O2 C24 O3 . . 123.1(3) ?
    O2 C24 C23 . . 125.6(3) ?
    O3 C24 C23 . . 111.2(3) ?
    O3 C25 H25A . . 109.5 ?
    O3 C25 H25B . . 109.5 ?
    H25A C25 H25B . . 109.5 ?
    O3 C25 H25C . . 109.5 ?
    H25A C25 H25C . . 109.5 ?
    H25B C25 H25C . . 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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C10 C1 C2 C3 . . . . -1.1(5) ?
    C1 C2 C3 O1 . . . . 179.4(4) ?
    C1 C2 C3 C4 . . . .  -.9(5) ?
    O1 C3 C4 C5 . . . . -178.9(4) ?
    C2 C3 C4 C5 . . . . 1.4(5) ?
    C3 C4 C5 C6 . . . . -176.4(3) ?
    C3 C4 C5 C10 . . . .  .2(5) ?
    C4 C5 C6 C7 . . . . 125.1(4) ?
    C10 C5 C6 C7 . . . . -51.7(4) ?
    C5 C6 C7 C8 . . . . 47.6(4) ?
    C6 C7 C8 C14 . . . . -171.2(3) ?
    C6 C7 C8 C9 . . . . -49.6(4) ?
    C14 C8 C9 C11 . . . . -53.4(3) ?
    C7 C8 C9 C11 . . . . -177.2(2) ?
    C14 C8 C9 C10 . . . . 177.2(2) ?
    C7 C8 C9 C10 . . . . 53.4(3) ?
    C2 C1 C10 C5 . . . . 2.5(5) ?
    C2 C1 C10 C19 . . . . -116.5(4) ?
    C2 C1 C10 C9 . . . . 121.5(4) ?
    C4 C5 C10 C1 . . . . -2.0(4) ?
    C6 C5 C10 C1 . . . . 174.8(3) ?
    C4 C5 C10 C19 . . . . 115.7(3) ?
    C6 C5 C10 C19 . . . . -67.6(3) ?
    C4 C5 C10 C9 . . . . -122.6(3) ?
    C6 C5 C10 C9 . . . . 54.2(3) ?
    C11 C9 C10 C1 . . . . 55.1(3) ?
    C8 C9 C10 C1 . . . . -176.6(2) ?
    C11 C9 C10 C5 . . . . 176.8(2) ?
    C8 C9 C10 C5 . . . . -55.0(3) ?
    C11 C9 C10 C19 . . . . -63.5(3) ?
    C8 C9 C10 C19 . . . . 64.7(3) ?
    C8 C9 C11 C12 . . . . 53.0(3) ?
    C10 C9 C11 C12 . . . . -178.7(2) ?
    C9 C11 C12 C13 . . . . -54.0(3) ?
    C11 C12 C13 C14 . . . . 54.5(3) ?
    C11 C12 C13 C18 . . . . -67.9(3) ?
    C11 C12 C13 C17 . . . . 166.5(2) ?
    C7 C8 C14 C15 . . . . -54.7(3) ?
    C9 C8 C14 C15 . . . . -177.8(2) ?
    C7 C8 C14 C13 . . . . -178.2(2) ?
    C9 C8 C14 C13 . . . . 58.7(3) ?
    C12 C13 C14 C8 . . . . -59.4(3) ?
    C18 C13 C14 C8 . . . . 61.3(3) ?
    C17 C13 C14 C8 . . . . 178.4(2) ?
    C12 C13 C14 C15 . . . . 169.1(2) ?
    C18 C13 C14 C15 . . . . -70.3(3) ?
    C17 C13 C14 C15 . . . . 46.8(2) y
    C8 C14 C15 C16 . . . . -163.6(2) ?
    C13 C14 C15 C16 . . . . -34.7(3) y
    C14 C15 C16 C17 . . . . 9.0(3) y
    C12 C13 C17 C20 . . . . 78.7(3) ?
    C14 C13 C17 C20 . . . . -165.4(2) ?
    C18 C13 C17 C20 . . . . -46.7(3) ?
    C12 C13 C17 C16 . . . . -156.2(2) ?
    C14 C13 C17 C16 . . . . -40.3(2) y
    C18 C13 C17 C16 . . . . 78.4(3) ?
    C15 C16 C17 C20 . . . . 148.3(2) ?
    C15 C16 C17 C13 . . . . 19.6(3) y
    C13 C17 C20 C22 . . . . -62.9(3) ?
    C16 C17 C20 C22 . . . . 176.8(2) ?
    C13 C17 C20 C21 . . . . 174.6(2) y
    C16 C17 C20 C21 . . . . 54.3(3) y
    C17 C20 C22 C23 . . . . 143.4(3) y
    C21 C20 C22 C23 . . . . -92.8(4) y
    C20 C22 C23 C24 . . . . 175.4(3) ?
    C25 O3 C24 O2 . . . . 1.8(4) ?
    C25 O3 C24 C23 . . . . 179.7(3) ?
    C22 C23 C24 O2 . . . . 8.4(5) ?
    C22 C23 C24 O3 . . . . -169.5(3) ?
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
    _geom_hbond_publ_flag
    C7 H7B O1 2_454  .97 2.64 3.529(5) 152 no
data_ccd1480
_journal_date_recd_electronic     2001-05-21
_journal_date_accepted     2001-05-29
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2001
_journal_volume     57
_journal_issue      7
_journal_page_first     o574
_journal_page_last     o575
_journal_paper_category     EO
_publ_contact_author_name     'Dr Hans Preut'
_publ_contact_author_address
;
Fachbereich Chemie
Universitat Dortmund
Otto-Hahn-Str. 6
44221 Dortmund
Germany
;
_publ_contact_author_email     uch002@uxp1.hrz.uni-dortmund.de
_publ_contact_author_fax     '49-231-755-5461'
_publ_contact_author_phone     '49-231-755-3813'
_publ_section_title
;
(20S)-Methyl-3-oxochola-1,4,22-trien-24-oate
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Linker, Manuela' .
;      Fachbereich Chemie
       Universität Dortmund
       Otto-Hahn-Straße 6
       44221 Dortmund
       Germany
;
    'Schürmann, Markus' .
;      Fachbereich Chemie
       Universität Dortmund
       Otto-Hahn-Straße 6
       44221 Dortmund
       Germany
;
    'Preut, Hans' .
;      Fachbereich Chemie
       Universität Dortmund
       Otto-Hahn-Straße 6
       44221 Dortmund
       Germany
;
    'Kreiser, Wolfgang' .
;      Fachbereich Chemie
       Universität Dortmund
       Otto-Hahn-Straße 6
       44221 Dortmund
       Germany
;
