##############################################################################
###                                                                        ###
###           Full Paper (Acta Crystallographica Section C)                ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section C. It conforms to the editorial and technical    #
# requirements of Notes for Authors for Section C, 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_CP44161
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common     ?
_chemical_formula_moiety     'C43 H66 O10 , H2 O'
_chemical_formula_sum     'C43 H68 O11'
_chemical_formula_weight     760.97
_chemical_melting_point     ?
_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+1/2, -y+1/2, -z'
    '-x, y+1/2, -z+1/2'
_cell_length_a     12.373(2)
_cell_length_b     31.939(2)
_cell_length_c     11.064(2)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     4372.3(11)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     8.47
_cell_measurement_theta_max     11.88
_cell_measurement_temperature     294(2)
_exptl_crystal_description     plate
_exptl_crystal_colour     colourless
_exptl_crystal_size_max      .340
_exptl_crystal_size_mid      .320
_exptl_crystal_size_min      .170
_exptl_crystal_density_diffrn     1.156
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1656
_exptl_absorpt_coefficient_mu      .082
_exptl_absorpt_correction_type     analytical
_exptl_absorpt_process_details
;
  de Meulenaer & Tompa (1965).
;
_exptl_absorpt_correction_T_min      .97
_exptl_absorpt_correction_T_max      .99
_diffrn_ambient_temperature     294(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength      .71069
_diffrn_radiation_source     'rotating anode'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Rigaku AFC7R'
_diffrn_measurement_method     \w:\q
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     5472
_diffrn_reflns_av_R_equivalents      .0494
_diffrn_reflns_av_sigmaI/netI      .1034
_diffrn_reflns_theta_min     1.28
_diffrn_reflns_theta_max     24.99
_diffrn_reflns_theta_full     24.99
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -1
_diffrn_reflns_limit_h_max     14
_diffrn_reflns_limit_k_min     -1
_diffrn_reflns_limit_k_max     37
_diffrn_reflns_limit_l_min     -1
_diffrn_reflns_limit_l_max     13
_diffrn_standards_number     3
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     60
_diffrn_standards_decay_%      .000
_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     4325
_reflns_number_gt     2144
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all      .1518
_refine_ls_R_factor_gt      .0387
_refine_ls_wR_factor_ref      .1258
_refine_ls_goodness_of_fit_ref      .942
_refine_ls_restrained_S_all      .942
_refine_ls_number_reflns     4325
_refine_ls_number_parameters     508
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
               'calc w = 1/[σ²(Fo²)+(0.0590P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max     <0.001
_refine_ls_shift/su_mean      .000
_refine_diff_density_max      .139
_refine_diff_density_min      -.152
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_extinction_coef      .0043(5)
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
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1997)
;
_computing_cell_refinement     'MSC/AFC Diffractometer Control Software'
_computing_data_reduction     'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_structure_solution     'SIR92 (Altomare et al., 1993)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics
                    'TEXSAN for Windows (Molecular Structure Corporation, 1997)'
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  .2840(3)  -.06781(10)  .1497(3)  .0754(9) Uani d . 1 . . O
    H1O  .2553  -.0724  .0842  .113 Uiso calc R 1 . . H
    O2  .3503(3)  -.13124(11)  .1172(3)  .0871(11) Uani d . 1 . . O
    O3  .3947(3)  -.17610(11)  .2989(4)  .1016(12) Uani d . 1 . . O
    H3O  .3805  -.1710  .2280  .152 Uiso calc R 1 . . H
    O4  .3378(2)  .07699(10)  .4618(2)  .0585(7) Uani d . 1 . . O
    H4O  .3987  .0730  .4885  .088 Uiso calc R 1 . . H
    O5  .5290(2)  .11810(10)  .3052(3)  .0741(9) Uani d . 1 . . O
    O6  .4956(2)  .18001(8)  .5411(2)  .0572(7) Uani d . 1 . . O
    O7  .5879(2)  .18158(9)  .7166(3)  .0629(8) Uani d . 1 . . O
    O8  .6581(2)  .11512(9)  .6746(3)  .0639(8) Uani d . 1 . . O
    O9  .7749(3)  .04601(10)  .5754(3)  .0722(9) Uani d . 1 . . O
    O10  .6262(3)  -.01011(15)  .6772(4)  .1078(13) Uani d . 1 . . O
    H10O  .5997  .0110  .6474  .162 Uiso calc R 1 . . H
    O11  .5368(3)  .06064(13)  .5394(4)  .0898(12) Uani d . 1 . . O
    H11O  .584(5)  .056(2)  .483(6)  .135 Uiso d . 1 . . H
    H12O  .571(5)  .0827(19)  .583(6)  .135 Uiso d . 1 . . H
    C1  .3379(3)  -.10128(16)  .1846(5)  .0650(13) Uani d . 1 . . C
    C2  .3771(3)  -.10044(14)  .3102(4)  .0600(12) Uani d . 1 . . C
    C3  .4023(4)  -.13976(19)  .3616(5)  .0783(15) Uani d . 1 . . C
    C4  .4334(5)  -.1436(2)  .4812(6)  .0942(17) Uani d . 1 . . C
    C5  .4482(4)  -.1078(2)  .5452(5)  .1002(19) Uani d . 1 . . C
    H5  .4721  -.1096  .6247  .120 Uiso calc R 1 . . H
    C6  .4291(4)  -.06892(19)  .4960(5)  .0811(14) Uani d . 1 . . C
    H6  .4421  -.0452  .5425  .097 Uiso calc R 1 . . H
    C7  .3907(3)  -.06421(15)  .3787(4)  .0634(12) Uani d . 1 . . C
    C8  .3739(3)  -.02060(14)  .3325(5)  .0716(14) Uani d . 1 . . C
    H8A  .3858  -.0206  .2459  .086 Uiso calc R 1 . . H
    H8B  .4282  -.0026  .3684  .086 Uiso calc R 1 . . H
    C9  .2622(3)  -.00169(15)  .3578(4)  .0675(13) Uani d . 1 . . C
    H9A  .2072  -.0205  .3271  .081 Uiso calc R 1 . . H
    H9B  .2523  .0007  .4445  .081 Uiso calc R 1 . . H
    C10  .2466(3)  .04121(13)  .3007(4)  .0598(11) Uani d . 1 . . C
    H10  .2485  .0374  .2128  .072 Uiso calc R 1 . . H
    C11  .3381(3)  .07082(13)  .3337(4)  .0558(11) Uani d . 1 . . C
    H11  .4060  .0568  .3128  .067 Uiso calc R 1 . . H
    C12  .3398(4)  .11396(14)  .2741(4)  .0598(11) Uani d . 1 . . C
    H12  .2774  .1303  .3012  .072 Uiso calc R 1 . . H
    C13  .4445(4)  .13675(14)  .3075(4)  .0587(11) Uani d . 1 . . C
    C14  .4373(4)  .18231(14)  .3379(4)  .0623(12) Uani d . 1 . . C
    H14  .3799  .1942  .2875  .075 Uiso calc R 1 . . H
    C15  .4005(4)  .18652(13)  .4697(4)  .0588(11) Uani d . 1 . . C
    H15  .3497  .1638  .4870  .071 Uiso calc R 1 . . H
    C16  .3445(4)  .22809(13)  .4991(5)  .0722(14) Uani d . 1 . . C
    H16  .3906  .2511  .4714  .087 Uiso calc R 1 . . H
    C17  .3304(4)  .23179(15)  .6342(5)  .0790(14) Uani d . 1 . . C
    H17A  .2749  .2122  .6598  .095 Uiso calc R 1 . . H
    H17B  .3051  .2598  .6529  .095 Uiso calc R 1 . . H
    C18  .4322(4)  .22334(14)  .7062(4)  .0717(13) Uani d . 1 . . C
    H18  .4847  .2452  .6856  .086 Uiso calc R 1 . . H
    C19  .4818(3)  .18079(14)  .6694(4)  .0589(12) Uani d . 1 . . C
    C20  .4177(4)  .14440(14)  .7127(4)  .0587(11) Uani d . 1 . . C
    H20  .3514  .1392  .6760  .070 Uiso calc R 1 . . H
    C21  .4486(4)  .11930(16)  .7988(4)  .0694(13) Uani d . 1 . . C
    H21  .4025  .0982  .8255  .083 Uiso calc R 1 . . H
    C22  .5569(4)  .12416(16)  .8544(4)  .0693(13) Uani d . 1 . . C
    H22A  .5846  .0969  .8774  .083 Uiso calc R 1 . . H
    H22B  .5511  .1411  .9268  .083 Uiso calc R 1 . . H
    C23  .6345(4)  .14472(16)  .7667(4)  .0642(13) Uani d . 1 . . C
    C24  .7433(4)  .15703(17)  .8192(4)  .0796(15) Uani d . 1 . . C
    H24  .7650  .1353  .8768  .095 Uiso calc R 1 . . H
    C25  .8166(4)  .15393(17)  .7098(5)  .0822(15) Uani d . 1 . . C
    H25A  .8896  .1467  .7341  .099 Uiso calc R 1 . . H
    H25B  .8186  .1804  .6667  .099 Uiso calc R 1 . . H
    C26  .7687(3)  .11968(16)  .6302(4)  .0672(13) Uani d . 1 . . C
    C27  .8246(4)  .07725(17)  .6497(5)  .0750(14) Uani d . 1 . . C
    H27  .9002  .0800  .6246  .090 Uiso calc R 1 . . H
    C28  .8228(4)  .05802(17)  .7734(4)  .0778(15) Uani d . 1 . . C
    H28A  .7534  .0624  .8122  .093 Uiso calc R 1 . . H
    H28B  .8792  .0697  .8241  .093 Uiso calc R 1 . . H
    C29  .8423(4)  .01207(18)  .7504(5)  .0855(16) Uani d . 1 . . C
    H29A  .7985  -.0050  .8039  .103 Uiso calc R 1 . . H
    H29B  .9178  .0051  .7628  .103 Uiso calc R 1 . . H
    C30  .8097(4)  .00509(17)  .6178(4)  .0751(14) Uani d . 1 . . C
    C31  .7135(5)  -.02399(16)  .6043(5)  .0828(15) Uani d . 1 . . C
    H31  .6903  -.0236  .5197  .099 Uiso calc R 1 . . H
    C32  .7369(5)  -.06876(17)  .6397(6)  .114(2) Uani d . 1 . . C
    H32A  .7497  -.0702  .7252  .171 Uiso calc R 1 . . H
    H32B  .7998  -.0784  .5973  .171 Uiso calc R 1 . . H
    H32C  .6762  -.0861  .6192  .171 Uiso calc R 1 . . H
    C33  .4489(7)  -.1866(2)  .5387(7)  .154(3) Uani d . 1 . . C
    H33A  .4766  -.1833  .6192  .231 Uiso calc R 1 . . H
    H33B  .4991  -.2026  .4913  .231 Uiso calc R 1 . . H
    H33C  .3808  -.2009  .5418  .231 Uiso calc R 1 . . H
    C34  .1345(3)  .05906(17)  .3331(5)  .0783(15) Uani d . 1 . . C
    H34A  .1268  .0601  .4194  .117 Uiso calc R 1 . . H
    H34B  .0793  .0414  .2997  .117 Uiso calc R 1 . . H
    H34C  .1275  .0868  .3005  .117 Uiso calc R 1 . . H
    C35  .3397(4)  .11093(18)  .1345(4)  .0884(16) Uani d . 1 . . C
    H35A  .3487  .1384  .1005  .133 Uiso calc R 1 . . H
    H35B  .2723  .0993  .1076  .133 Uiso calc R 1 . . H
    H35C  .3980  .0932  .1087  .133 Uiso calc R 1 . . H
    C36  .5412(4)  .20660(15)  .3090(4)  .0786(14) Uani d . 1 . . C
    H36A  .5354  .2347  .3417  .094 Uiso calc R 1 . . H
    H36B  .6018  .1929  .3481  .094 Uiso calc R 1 . . H
    C37  .5625(6)  .2092(2)  .1753(5)  .126(3) Uani d . 1 . . C
    H37A  .5828  .1821  .1455  .188 Uiso calc R 1 . . H
    H37B  .6199  .2287  .1604  .188 Uiso calc R 1 . . H
    H37C  .4982  .2185  .1345  .188 Uiso calc R 1 . . H
    C38  .2341(5)  .23157(18)  .4353(5)  .1061(19) Uani d . 1 . . C
    H38A  .1904  .2077  .4557  .159 Uiso calc R 1 . . H
    H38B  .2448  .2324  .3494  .159 Uiso calc R 1 . . H
    H38C  .1982  .2567  .4610  .159 Uiso calc R 1 . . H
    C39  .4104(5)  .22621(18)  .8411(5)  .1009(19) Uani d . 1 . . C
    H39A  .3858  .2539  .8606  .151 Uiso calc R 1 . . H
    H39B  .4756  .2203  .8848  .151 Uiso calc R 1 . . H
    H39C  .3558  .2062  .8630  .151 Uiso calc R 1 . . H
    C40  .7479(5)  .19898(18)  .8837(5)  .105(2) Uani d . 1 . . C
    H40A  .7223  .2206  .8306  .158 Uiso calc R 1 . . H
    H40B  .8211  .2049  .9069  .158 Uiso calc R 1 . . H
    H40C  .7031  .1980  .9546  .158 Uiso calc R 1 . . H
    C41  .7626(4)  .13192(17)  .4979(4)  .0779(14) Uani d . 1 . . C
    H41A  .7220  .1578  .4911  .094 Uiso calc R 1 . . H
    H41B  .7231  .1104  .4545  .094 Uiso calc R 1 . . H
    C42  .8725(5)  .1379(2)  .4375(5)  .112(2) Uani d . 1 . . C
    H42A  .9148  .1574  .4836  .167 Uiso calc R 1 . . H
    H42B  .8623  .1486  .3572  .167 Uiso calc R 1 . . H
    H42C  .9094  .1115  .4336  .167 Uiso calc R 1 . . H
    C43  .9039(5)  -.00879(19)  .5394(6)  .111(2) Uani d . 1 . . C
    H43A  .8802  -.0115  .4572  .167 Uiso calc R 1 . . H
    H43B  .9304  -.0353  .5677  .167 Uiso calc R 1 . . H
    H43C  .9606  .0117  .5439  .167 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 C1 . 1.318(5) ?
    O1 H1O .  .8200 ?
    O2 C1 . 1.223(5) ?
    O3 C3 . 1.355(6) ?
    O3 H3O .  .8200 ?
    O4 C11 . 1.431(5) ?
    O4 H4O .  .8200 ?
    O5 C13 . 1.204(5) ?
    O6 C19 . 1.430(5) ?
    O6 C15 . 1.432(5) ?
    O7 C19 . 1.413(5) ?
    O7 C23 . 1.424(6) ?
    O8 C23 . 1.420(5) ?
    O8 C26 . 1.462(5) ?
    O9 C27 . 1.432(5) ?
    O9 C30 . 1.454(6) ?
    O10 C31 . 1.419(6) ?
    O10 H10O .  .8200 ?
    O11 H11O .  .87(6) ?
    O11 H12O .  .96(6) ?
    C1 C2 . 1.473(7) ?
    C2 C7 . 1.394(6) ?
    C2 C3 . 1.413(7) ?
    C3 C4 . 1.384(8) ?
    C4 C5 . 1.357(8) ?
    C4 C33 . 1.526(8) ?
    C5 C6 . 1.376(7) ?
    C5 H5 .  .9300 ?
    C6 C7 . 1.390(7) ?
    C6 H6 .  .9300 ?
    C7 C8 . 1.498(6) ?
    C8 C9 . 1.534(6) ?
    C8 H8A .  .9700 ?
    C8 H8B .  .9700 ?
    C9 C10 . 1.521(6) ?
    C9 H9A .  .9700 ?
    C9 H9B .  .9700 ?
    C10 C11 . 1.519(6) ?
    C10 C34 . 1.543(6) ?
    C10 H10 .  .9800 ?
    C11 C12 . 1.528(6) ?
    C11 H11 .  .9800 ?
    C12 C13 . 1.532(6) ?
    C12 C35 . 1.548(6) ?
    C12 H12 .  .9800 ?
    C13 C14 . 1.496(6) ?
    C14 C15 . 1.533(6) ?
    C14 C36 . 1.535(6) ?
    C14 H14 .  .9800 ?
    C15 C16 . 1.533(6) ?
    C15 H15 .  .9800 ?
    C16 C17 . 1.509(7) ?
    C16 C38 . 1.542(7) ?
    C16 H16 .  .9800 ?
    C17 C18 . 1.515(7) ?
    C17 H17A .  .9700 ?
    C17 H17B .  .9700 ?
    C18 C39 . 1.520(7) ?
    C18 C19 . 1.545(6) ?
    C18 H18 .  .9800 ?
    C19 C20 . 1.486(6) ?
    C20 C21 . 1.302(6) ?
    C20 H20 .  .9300 ?
    C21 C22 . 1.483(6) ?
    C21 H21 .  .9300 ?
    C22 C23 . 1.515(6) ?
    C22 H22A .  .9700 ?
    C22 H22B .  .9700 ?
    C23 C24 . 1.517(6) ?
    C24 C25 . 1.516(7) ?
    C24 C40 . 1.519(7) ?
    C24 H24 .  .9800 ?
    C25 C26 . 1.524(6) ?
    C25 H25A .  .9700 ?
    C25 H25B .  .9700 ?
    C26 C41 . 1.516(7) ?
    C26 C27 . 1.537(7) ?
    C27 C28 . 1.501(7) ?
    C27 H27 .  .9800 ?
    C28 C29 . 1.509(7) ?
    C28 H28A .  .9700 ?
    C28 H28B .  .9700 ?
    C29 C30 . 1.538(7) ?
    C29 H29A .  .9700 ?
    C29 H29B .  .9700 ?
    C30 C31 . 1.517(7) ?
    C30 C43 . 1.519(7) ?
    C31 C32 . 1.511(7) ?
    C31 H31 .  .9800 ?
    C32 H32A .  .9600 ?
    C32 H32B .  .9600 ?
    C32 H32C .  .9600 ?
    C33 H33A .  .9600 ?
    C33 H33B .  .9600 ?
    C33 H33C .  .9600 ?
    C34 H34A .  .9600 ?
    C34 H34B .  .9600 ?
    C34 H34C .  .9600 ?
    C35 H35A .  .9600 ?
    C35 H35B .  .9600 ?
    C35 H35C .  .9600 ?
    C36 C37 . 1.506(7) ?
    C36 H36A .  .9700 ?
    C36 H36B .  .9700 ?
    C37 H37A .  .9600 ?
    C37 H37B .  .9600 ?
    C37 H37C .  .9600 ?
    C38 H38A .  .9600 ?
    C38 H38B .  .9600 ?
    C38 H38C .  .9600 ?
    C39 H39A .  .9600 ?
    C39 H39B .  .9600 ?
    C39 H39C .  .9600 ?
    C40 H40A .  .9600 ?
    C40 H40B .  .9600 ?
    C40 H40C .  .9600 ?
    C41 C42 . 1.527(7) ?
    C41 H41A .  .9700 ?
    C41 H41B .  .9700 ?
    C42 H42A .  .9600 ?
    C42 H42B .  .9600 ?
    C42 H42C .  .9600 ?
    C43 H43A .  .9600 ?
    C43 H43B .  .9600 ?
    C43 H43C .  .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
    C1 O1 H1O . . 109.5 ?
    C3 O3 H3O . . 109.5 ?
    C11 O4 H4O . . 109.5 ?
    C19 O6 C15 . . 116.6(3) ?
    C19 O7 C23 . . 120.4(3) ?
    C23 O8 C26 . . 111.5(3) ?
    C27 O9 C30 . . 108.3(4) ?
    C31 O10 H10O . . 109.5 ?
    H11O O11 H12O . . 101(5) ?
    O2 C1 O1 . . 121.3(5) ?
    O2 C1 C2 . . 123.3(5) ?
    O1 C1 C2 . . 115.4(4) ?
    C7 C2 C3 . . 119.5(5) ?
    C7 C2 C1 . . 124.6(5) ?
    C3 C2 C1 . . 115.8(4) ?
    O3 C3 C4 . . 115.7(6) ?
    O3 C3 C2 . . 122.7(5) ?
    C4 C3 C2 . . 121.6(5) ?
    C5 C4 C3 . . 117.5(6) ?
    C5 C4 C33 . . 121.6(6) ?
    C3 C4 C33 . . 120.9(7) ?
    C4 C5 C6 . . 122.1(6) ?
    C4 C5 H5 . . 119.0 ?
    C6 C5 H5 . . 119.0 ?
    C5 C6 C7 . . 121.7(5) ?
    C5 C6 H6 . . 119.2 ?
    C7 C6 H6 . . 119.2 ?
    C6 C7 C2 . . 117.3(5) ?
    C6 C7 C8 . . 117.8(5) ?
    C2 C7 C8 . . 124.7(4) ?
    C7 C8 C9 . . 115.4(4) ?
    C7 C8 H8A . . 108.4 ?
    C9 C8 H8A . . 108.4 ?
    C7 C8 H8B . . 108.4 ?
    C9 C8 H8B . . 108.4 ?
    H8A C8 H8B . . 107.5 ?
    C10 C9 C8 . . 113.2(4) ?
    C10 C9 H9A . . 108.9 ?
    C8 C9 H9A . . 108.9 ?
    C10 C9 H9B . . 108.9 ?
    C8 C9 H9B . . 108.9 ?
    H9A C9 H9B . . 107.8 ?
    C11 C10 C9 . . 111.5(4) ?
    C11 C10 C34 . . 112.6(3) ?
    C9 C10 C34 . . 110.5(4) ?
    C11 C10 H10 . . 107.3 ?
    C9 C10 H10 . . 107.3 ?
    C34 C10 H10 . . 107.3 ?
    O4 C11 C10 . . 108.8(3) ?
    O4 C11 C12 . . 107.7(3) ?
    C10 C11 C12 . . 117.9(4) ?
    O4 C11 H11 . . 107.4 ?
    C10 C11 H11 . . 107.4 ?
    C12 C11 H11 . . 107.4 ?
    C11 C12 C13 . . 109.6(4) ?
    C11 C12 C35 . . 112.0(4) ?
    C13 C12 C35 . . 105.7(4) ?
    C11 C12 H12 . . 109.8 ?
    C13 C12 H12 . . 109.8 ?
    C35 C12 H12 . . 109.8 ?
    O5 C13 C14 . . 122.5(4) ?
    O5 C13 C12 . . 119.7(4) ?
    C14 C13 C12 . . 117.8(4) ?
    C13 C14 C15 . . 108.5(4) ?
    C13 C14 C36 . . 113.2(4) ?
    C15 C14 C36 . . 113.7(4) ?
    C13 C14 H14 . . 107.0 ?
    C15 C14 H14 . . 107.0 ?
    C36 C14 H14 . . 107.0 ?
    O6 C15 C16 . . 112.3(4) ?
    O6 C15 C14 . . 105.6(3) ?
    C16 C15 C14 . . 114.3(4) ?
    O6 C15 H15 . . 108.1 ?
    C16 C15 H15 . . 108.1 ?
    C14 C15 H15 . . 108.1 ?
    C17 C16 C15 . . 109.3(4) ?
    C17 C16 C38 . . 110.2(4) ?
    C15 C16 C38 . . 111.5(4) ?
    C17 C16 H16 . . 108.6 ?
    C15 C16 H16 . . 108.6 ?
    C38 C16 H16 . . 108.6 ?
    C16 C17 C18 . . 114.2(4) ?
    C16 C17 H17A . . 108.7 ?
    C18 C17 H17A . . 108.7 ?
    C16 C17 H17B . . 108.7 ?
    C18 C17 H17B . . 108.7 ?
    H17A C17 H17B . . 107.6 ?
    C17 C18 C39 . . 110.9(4) ?
    C17 C18 C19 . . 110.4(4) ?
    C39 C18 C19 . . 112.5(4) ?
    C17 C18 H18 . . 107.6 ?
    C39 C18 H18 . . 107.6 ?
    C19 C18 H18 . . 107.6 ?
    O7 C19 O6 . . 104.9(3) ?
    O7 C19 C20 . . 113.0(4) ?
    O6 C19 C20 . . 111.7(4) ?
    O7 C19 C18 . . 104.8(3) ?
    O6 C19 C18 . . 108.9(4) ?
    C20 C19 C18 . . 113.0(4) ?
    C21 C20 C19 . . 124.1(4) ?
    C21 C20 H20 . . 117.9 ?
    C19 C20 H20 . . 117.9 ?
    C20 C21 C22 . . 120.3(4) ?
    C20 C21 H21 . . 119.9 ?
    C22 C21 H21 . . 119.9 ?
    C21 C22 C23 . . 110.7(4) ?
    C21 C22 H22A . . 109.5 ?
    C23 C22 H22A . . 109.5 ?
    C21 C22 H22B . . 109.5 ?
    C23 C22 H22B . . 109.5 ?
    H22A C22 H22B . . 108.1 ?
    O8 C23 O7 . . 110.8(4) ?
    O8 C23 C22 . . 107.5(4) ?
    O7 C23 C22 . . 110.5(4) ?
    O8 C23 C24 . . 105.4(4) ?
    O7 C23 C24 . . 107.1(4) ?
    C22 C23 C24 . . 115.5(4) ?
    C25 C24 C23 . . 102.0(4) ?
    C25 C24 C40 . . 114.2(4) ?
    C23 C24 C40 . . 116.2(5) ?
    C25 C24 H24 . . 108.0 ?
    C23 C24 H24 . . 108.0 ?
    C40 C24 H24 . . 108.0 ?
    C24 C25 C26 . . 106.0(4) ?
    C24 C25 H25A . . 110.5 ?
    C26 C25 H25A . . 110.5 ?
    C24 C25 H25B . . 110.5 ?
    C26 C25 H25B . . 110.5 ?
    H25A C25 H25B . . 108.7 ?
    O8 C26 C41 . . 107.7(4) ?
    O8 C26 C25 . . 104.0(4) ?
    C41 C26 C25 . . 113.1(4) ?
    O8 C26 C27 . . 106.6(4) ?
    C41 C26 C27 . . 112.7(4) ?
    C25 C26 C27 . . 112.1(4) ?
    O9 C27 C28 . . 103.4(4) ?
    O9 C27 C26 . . 109.9(4) ?
    C28 C27 C26 . . 118.8(4) ?
    O9 C27 H27 . . 108.1 ?
    C28 C27 H27 . . 108.1 ?
    C26 C27 H27 . . 108.1 ?
    C27 C28 C29 . . 104.0(4) ?
    C27 C28 H28A . . 111.0 ?
    C29 C28 H28A . . 111.0 ?
    C27 C28 H28B . . 111.0 ?
    C29 C28 H28B . . 111.0 ?
    H28A C28 H28B . . 109.0 ?
    C28 C29 C30 . . 105.1(4) ?
    C28 C29 H29A . . 110.7 ?
    C30 C29 H29A . . 110.7 ?
    C28 C29 H29B . . 110.7 ?
    C30 C29 H29B . . 110.7 ?
    H29A C29 H29B . . 108.8 ?
    O9 C30 C31 . . 106.6(4) ?
    O9 C30 C43 . . 107.8(4) ?
    C31 C30 C43 . . 111.6(5) ?
    O9 C30 C29 . . 104.8(4) ?
    C31 C30 C29 . . 112.8(4) ?
    C43 C30 C29 . . 112.7(4) ?
    O10 C31 C32 . . 107.1(5) ?
    O10 C31 C30 . . 110.5(4) ?
    C32 C31 C30 . . 113.8(5) ?
    O10 C31 H31 . . 108.4 ?
    C32 C31 H31 . . 108.4 ?
    C30 C31 H31 . . 108.4 ?
    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 ?
    C4 C33 H33A . . 109.5 ?
    C4 C33 H33B . . 109.5 ?
    H33A C33 H33B . . 109.5 ?
    C4 C33 H33C . . 109.5 ?
    H33A C33 H33C . . 109.5 ?
    H33B C33 H33C . . 109.5 ?
    C10 C34 H34A . . 109.5 ?
    C10 C34 H34B . . 109.5 ?
    H34A C34 H34B . . 109.5 ?
    C10 C34 H34C . . 109.5 ?
    H34A C34 H34C . . 109.5 ?
    H34B C34 H34C . . 109.5 ?
    C12 C35 H35A . . 109.5 ?
    C12 C35 H35B . . 109.5 ?
    H35A C35 H35B . . 109.5 ?
    C12 C35 H35C . . 109.5 ?
    H35A C35 H35C . . 109.5 ?
    H35B C35 H35C . . 109.5 ?
    C37 C36 C14 . . 112.3(4) ?
    C37 C36 H36A . . 109.1 ?
    C14 C36 H36A . . 109.1 ?
    C37 C36 H36B . . 109.1 ?
    C14 C36 H36B . . 109.1 ?
    H36A C36 H36B . . 107.9 ?
    C36 C37 H37A . . 109.5 ?
    C36 C37 H37B . . 109.5 ?
    H37A C37 H37B . . 109.5 ?
    C36 C37 H37C . . 109.5 ?
    H37A C37 H37C . . 109.5 ?
    H37B C37 H37C . . 109.5 ?
    C16 C38 H38A . . 109.5 ?
    C16 C38 H38B . . 109.5 ?
    H38A C38 H38B . . 109.5 ?
    C16 C38 H38C . . 109.5 ?
    H38A C38 H38C . . 109.5 ?
    H38B C38 H38C . . 109.5 ?
    C18 C39 H39A . . 109.5 ?
    C18 C39 H39B . . 109.5 ?
    H39A C39 H39B . . 109.5 ?
    C18 C39 H39C . . 109.5 ?
    H39A C39 H39C . . 109.5 ?
    H39B C39 H39C . . 109.5 ?
    C24 C40 H40A . . 109.5 ?
    C24 C40 H40B . . 109.5 ?
    H40A C40 H40B . . 109.5 ?
    C24 C40 H40C . . 109.5 ?
    H40A C40 H40C . . 109.5 ?
    H40B C40 H40C . . 109.5 ?
    C26 C41 C42 . . 114.3(4) ?
    C26 C41 H41A . . 108.7 ?
    C42 C41 H41A . . 108.7 ?
    C26 C41 H41B . . 108.7 ?
    C42 C41 H41B . . 108.7 ?
    H41A C41 H41B . . 107.6 ?
    C41 C42 H42A . . 109.5 ?
    C41 C42 H42B . . 109.5 ?
    H42A C42 H42B . . 109.5 ?
    C41 C42 H42C . . 109.5 ?
    H42A C42 H42C . . 109.5 ?
    H42B C42 H42C . . 109.5 ?
    C30 C43 H43A . . 109.5 ?
    C30 C43 H43B . . 109.5 ?
    H43A C43 H43B . . 109.5 ?
    C30 C43 H43C . . 109.5 ?
    H43A C43 H43C . . 109.5 ?
    H43B C43 H43C . . 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
    O2 C1 C2 C7 . . . . 162.1(4) ?
    O1 C1 C2 C7 . . . . -20.4(6) ?
    O2 C1 C2 C3 . . . . -17.6(6) ?
    O1 C1 C2 C3 . . . . 159.8(4) ?
    C7 C2 C3 O3 . . . . -177.6(4) ?
    C1 C2 C3 O3 . . . . 2.2(6) ?
    C7 C2 C3 C4 . . . . 4.4(7) ?
    C1 C2 C3 C4 . . . . -175.9(5) ?
    O3 C3 C4 C5 . . . . 176.1(5) ?
    C2 C3 C4 C5 . . . . -5.7(8) ?
    O3 C3 C4 C33 . . . . -4.6(8) ?
    C2 C3 C4 C33 . . . . 173.6(5) ?
    C3 C4 C5 C6 . . . . 2.7(9) ?
    C33 C4 C5 C6 . . . . -176.6(6) ?
    C4 C5 C6 C7 . . . . 1.7(8) ?
    C5 C6 C7 C2 . . . . -3.0(7) ?
    C5 C6 C7 C8 . . . . -179.1(5) ?
    C3 C2 C7 C6 . . . .  .0(6) ?
    C1 C2 C7 C6 . . . . -179.7(4) ?
    C3 C2 C7 C8 . . . . 175.9(4) ?
    C1 C2 C7 C8 . . . . -3.9(6) ?
    C6 C7 C8 C9 . . . . -88.6(5) ?
    C2 C7 C8 C9 . . . . 95.6(5) ?
    C7 C8 C9 C10 . . . . -175.6(4) ?
    C8 C9 C10 C11 . . . . -52.0(5) ?
    C8 C9 C10 C34 . . . . -178.0(4) ?
    C9 C10 C11 O4 . . . . -62.6(4) ?
    C34 C10 C11 O4 . . . . 62.2(5) ?
    C9 C10 C11 C12 . . . . 174.5(4) ?
    C34 C10 C11 C12 . . . . -60.6(5) ?
    O4 C11 C12 C13 . . . . 63.2(4) ?
    C10 C11 C12 C13 . . . . -173.4(4) ?
    O4 C11 C12 C35 . . . . -179.8(4) ?
    C10 C11 C12 C35 . . . . -56.3(5) ?
    C11 C12 C13 O5 . . . . 43.7(6) ?
    C35 C12 C13 O5 . . . . -77.2(6) ?
    C11 C12 C13 C14 . . . . -138.3(4) ?
    C35 C12 C13 C14 . . . . 100.8(5) ?
    O5 C13 C14 C15 . . . . -100.9(5) ?
    C12 C13 C14 C15 . . . . 81.2(5) ?
    O5 C13 C14 C36 . . . . 26.4(6) ?
    C12 C13 C14 C36 . . . . -151.5(4) ?
    C19 O6 C15 C16 . . . . 57.1(5) ?
    C19 O6 C15 C14 . . . . -177.7(3) ?
    C13 C14 C15 O6 . . . . 80.5(4) ?
    C36 C14 C15 O6 . . . . -46.5(5) ?
    C13 C14 C15 C16 . . . . -155.5(4) ?
    C36 C14 C15 C16 . . . . 77.5(5) ?
    O6 C15 C16 C17 . . . . -49.6(5) ?
    C14 C15 C16 C17 . . . . -169.9(4) ?
    O6 C15 C16 C38 . . . . -171.7(4) ?
    C14 C15 C16 C38 . . . . 68.0(5) ?
    C15 C16 C17 C18 . . . . 49.9(6) ?
    C38 C16 C17 C18 . . . . 172.7(4) ?
    C16 C17 C18 C39 . . . . -178.0(4) ?
    C16 C17 C18 C19 . . . . -52.7(5) ?
    C23 O7 C19 O6 . . . . -103.5(4) ?
    C23 O7 C19 C20 . . . . 18.4(5) ?
    C23 O7 C19 C18 . . . . 141.9(4) ?
    C15 O6 C19 O7 . . . . -169.4(3) ?
    C15 O6 C19 C20 . . . . 67.9(5) ?
    C15 O6 C19 C18 . . . . -57.6(4) ?
    C17 C18 C19 O7 . . . . 164.9(4) ?
    C39 C18 C19 O7 . . . . -70.6(5) ?
    C17 C18 C19 O6 . . . . 53.1(5) ?
    C39 C18 C19 O6 . . . . 177.6(4) ?
    C17 C18 C19 C20 . . . . -71.7(5) ?
    C39 C18 C19 C20 . . . . 52.8(6) ?
    O7 C19 C20 C21 . . . . 10.0(6) ?
    O6 C19 C20 C21 . . . . 127.9(5) ?
    C18 C19 C20 C21 . . . . -108.8(5) ?
    C19 C20 C21 C22 . . . . -4.4(7) ?
    C20 C21 C22 C23 . . . . -25.9(6) ?
    C26 O8 C23 O7 . . . . 92.4(4) ?
    C26 O8 C23 C22 . . . . -146.8(4) ?
    C26 O8 C23 C24 . . . . -23.1(5) ?
    C19 O7 C23 O8 . . . . 70.8(5) ?
    C19 O7 C23 C22 . . . . -48.3(5) ?
    C19 O7 C23 C24 . . . . -174.8(4) ?
    C21 C22 C23 O8 . . . . -71.2(5) ?
    C21 C22 C23 O7 . . . . 49.8(5) ?
    C21 C22 C23 C24 . . . . 171.6(4) ?
    O8 C23 C24 C25 . . . . 32.6(5) ?
    O7 C23 C24 C25 . . . . -85.4(5) ?
    C22 C23 C24 C25 . . . . 151.1(5) ?
    O8 C23 C24 C40 . . . . 157.6(4) ?
    O7 C23 C24 C40 . . . . 39.6(6) ?
    C22 C23 C24 C40 . . . . -84.0(6) ?
    C23 C24 C25 C26 . . . . -30.6(6) ?
    C40 C24 C25 C26 . . . . -156.8(4) ?
    C23 O8 C26 C41 . . . . -116.7(4) ?
    C23 O8 C26 C25 . . . . 3.4(5) ?
    C23 O8 C26 C27 . . . . 122.1(4) ?
    C24 C25 C26 O8 . . . . 17.6(5) ?
    C24 C25 C26 C41 . . . . 134.1(5) ?
    C24 C25 C26 C27 . . . . -97.2(5) ?
    C30 O9 C27 C28 . . . . -37.7(5) ?
    C30 O9 C27 C26 . . . . -165.6(4) ?
    O8 C26 C27 O9 . . . . 65.3(5) ?
    C41 C26 C27 O9 . . . . -52.6(5) ?
    C25 C26 C27 O9 . . . . 178.5(4) ?
    O8 C26 C27 C28 . . . . -53.4(5) ?
    C41 C26 C27 C28 . . . . -171.4(4) ?
    C25 C26 C27 C28 . . . . 59.8(6) ?
    O9 C27 C28 C29 . . . . 36.2(5) ?
    C26 C27 C28 C29 . . . . 158.2(4) ?
    C27 C28 C29 C30 . . . . -21.8(5) ?
    C27 O9 C30 C31 . . . . 143.4(4) ?
    C27 O9 C30 C43 . . . . -96.7(5) ?
    C27 O9 C30 C29 . . . . 23.5(5) ?
    C28 C29 C30 O9 . . . .  .0(5) ?
    C28 C29 C30 C31 . . . . -115.7(5) ?
    C28 C29 C30 C43 . . . . 116.9(5) ?
    O9 C30 C31 O10 . . . . -61.8(5) ?
    C43 C30 C31 O10 . . . . -179.3(4) ?
    C29 C30 C31 O10 . . . . 52.7(6) ?
    O9 C30 C31 C32 . . . . 177.6(5) ?
    C43 C30 C31 C32 . . . . 60.1(6) ?
    C29 C30 C31 C32 . . . . -67.9(6) ?
    C13 C14 C36 C37 . . . . 67.3(6) ?
    C15 C14 C36 C37 . . . . -168.2(5) ?
    O8 C26 C41 C42 . . . . -179.9(5) ?
    C25 C26 C41 C42 . . . . 65.8(6) ?
    C27 C26 C41 C42 . . . . -62.6(6) ?
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
    O1 H1O O4 2_554  .82 1.78 2.584(4) 165 yes
    O3 H3O O2 .  .82 1.80 2.529(6) 147 yes
    O4 H4O O11 .  .82 1.84 2.659(4) 175 yes
    O10 H10O O11 .  .82 2.13 2.942(6) 170 yes
    O11 H11O O9 .  .87(6) 2.60(6) 3.009(4) 110(5) yes
    O11 H12O O8 .  .96(6) 1.80(7) 2.742(5) 167(6) yes
    C8 H8A O1 .  .97 2.23 2.757(5) 113 yes
    C11 H11 O5 .  .98 2.48 2.822(5) 100 yes
data_global
_journal_date_recd_electronic     2000-09-12
_journal_date_accepted     2000-10-05
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2001
_journal_volume     57
_journal_issue      1
_journal_page_first     95
_journal_page_last     96
_journal_paper_category     FO
_publ_contact_author_name     'Peter Turner'
_publ_contact_author_address
;
   School of Chemistry, University of Sydney,
   Camperdown, NSW 2006, Australia.
;
_publ_contact_author_email     p.turner@chem.usyd.edu.au
_publ_contact_author_fax     '61 9351 3329'
_publ_contact_author_phone     '61 9351 4270'
_publ_section_title
;
Polyether antibiotic CP44,161
;
loop_
    _publ_author_name
    _publ_author_address
    'Allen, Paul'
;
   School of Chemistry, University of Sydney,
   Camperdown, NSW 2006, Australia
;
    'Brimble, Margaret A.'
;
   School of Chemistry, University of Sydney,
   Camperdown, NSW 2006, Australia
;
    'Turner, Peter'
;
   School of Chemistry, University of Sydney,
   Camperdown, NSW 2006, Australia
;
