data_global
_audit_creation_method                  'APEX2 v2014.3-0'

_publ_requested_journal                 ?

_publ_contact_author_name               ?
_publ_contact_author_address            
;
;
_publ_contact_author_email              ?
_publ_contact_author_fax                ?
_publ_contact_author_phone              ?

_publ_section_title                     
;
;
_publ_section_abstract                  
;
;
_publ_section_references                
;
;
_publ_section_comment                   
;
;

data_I
_chemical_name_systematic               ?
_chemical_name_common                   ?
_chemical_formula_moiety                ?
_chemical_formula_sum                   'C28 H30 O7'
_chemical_formula_iupac                 ?
_chemical_formula_weight                478.52

_chemical_melting_point                 ?

_space_group_crystal_system             monoclinic
_space_group_name_H-M_alt               'P 1 21/c 1'
_space_group_name_Hall                  '-P 2ybc'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'

_cell_length_a                          17.280(3)
_cell_length_b                          6.9383(11)
_cell_length_c                          21.121(3)
_cell_angle_alpha                       90
_cell_angle_beta                        104.013(2)
_cell_angle_gamma                       90
_cell_volume                            2456.9(7)
_cell_formula_units_Z                   4
_cell_measurement_reflns_used           2882
_cell_measurement_theta_min             2.4296
_cell_measurement_theta_max             24.0606
_cell_measurement_temperature           200.(2)

_exptl_crystal_description              ?
_exptl_crystal_colour                   ?
_exptl_crystal_size_max                 0.322
_exptl_crystal_size_mid                 0.310
_exptl_crystal_size_min                 0.287
_exptl_crystal_density_diffrn           1.294
_exptl_crystal_density_meas             ?
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    1016

_exptl_absorpt_coefficient_mu           0.093
_exptl_absorpt_correction_type          multi-scan
_exptl_absorpt_process_details          'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min         0.67
_exptl_absorpt_correction_T_max         0.75

_exptl_special_details                  
;
; 

_diffrn_ambient_temperature             200.(2)

_diffrn_source                          ?
_diffrn_source_type                     ?

_diffrn_radiation_type                  ?
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_monochromator         ?

_diffrn_measurement_device_type         ?
_diffrn_measurement_method              ?

_diffrn_detector_area_resol_mean        8.3333

_diffrn_reflns_number                   24462
_diffrn_reflns_av_R_equivalents         0.0604
_diffrn_reflns_av_sigmaI/netI           0.0818
_diffrn_reflns_theta_min                1.99
_diffrn_reflns_theta_max                27.61
_diffrn_reflns_theta_full               27.61
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full    0.999
_diffrn_reflns_limit_h_min              -22
_diffrn_reflns_limit_h_max              22
_diffrn_reflns_limit_k_min              -9
_diffrn_reflns_limit_k_max              9
_diffrn_reflns_limit_l_min              -26
_diffrn_reflns_limit_l_max              27

_refine_special_details                 
;
;

_reflns_number_total                    5682
_reflns_number_gt                       3068
_reflns_threshold_expression            'I > 2\s(I)'

_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_R_factor_all                 0.0928
_refine_ls_R_factor_gt                  0.0456
_refine_ls_wR_factor_gt                 0.0803
_refine_ls_wR_factor_ref                0.0908
_refine_ls_goodness_of_fit_ref          0.823
_refine_ls_restrained_S_all             0.823
_refine_ls_number_reflns                5682
_refine_ls_number_parameters            335
_refine_ls_number_restraints            4
_refine_ls_hydrogen_treatment           constr
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details            
    'w=1/[\s^2^(Fo^2^)+(0.0348P)^2^] where P=(Fo^2^+2Fc^2^)/3'

_atom_sites_solution_hydrogens          geom
_atom_sites_solution_primary            ?
_atom_sites_solution_secondary          ?

_refine_ls_shift/su_max                 0.001
_refine_ls_shift/su_mean                0.000
_refine_diff_density_max                0.183
_refine_diff_density_min                -0.189
_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 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection              ?
_computing_cell_refinement              'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction               'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution           'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement         'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics           ?
_computing_publication_material         ?

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_adp
    _atom_site_refinement_flags_occupancy
    _atom_site_refinement_flags_posn
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    C C1 0.30210(9) 0.3423(2) 0.57717(8) 0.0264(4) Uani d . . . 1.0 . .
    C C2 0.36600(9) 0.2173(2) 0.55543(8) 0.0271(4) Uani d . . . 1.0 . .
    C C3 0.39955(9) 0.3613(2) 0.51330(8) 0.0294(4) Uani d . . . 1.0 . .
    H H3A 0.4331 0.4617 0.541 0.035 Uiso calc U . R 1.0 . .
    C C4 0.32422(9) 0.4491(2) 0.47074(8) 0.0285(4) Uani d . . . 1.0 . .
    H H4 0.3009 0.3556 0.4352 0.034 Uiso calc U . R 1.0 . .
    C C5 0.26531(9) 0.4705(2) 0.51589(8) 0.0279(4) Uani d . . . 1.0 . .
    H H5 0.2698 0.607 0.5315 0.033 Uiso calc U . R 1.0 . .
    C C6 0.19718(10) 0.3497(2) 0.63972(8) 0.0325(4) Uani d . . . 1.0 . .
    H H6 0.2042 0.4856 0.641 0.039 Uiso calc U . R 1.0 . .
    C C7 0.14275(9) 0.2705(2) 0.67070(8) 0.0344(4) Uani d . . . 1.0 . .
    H H7 0.1131 0.3512 0.6925 0.041 Uiso calc U . R 1.0 . .
    C C8 0.13185(10) 0.0735(3) 0.66969(9) 0.0361(5) Uani d . . . 1.0 . .
    C C9 0.17476(11) -0.0392(3) 0.63650(10) 0.0439(5) Uani d . . . 1.0 . .
    H H9 0.1671 -0.1749 0.6349 0.053 Uiso calc U . R 1.0 . .
    C C10 0.22843(10) 0.0418(2) 0.60565(9) 0.0379(5) Uani d . . . 1.0 . .
    H H10 0.257 -0.0389 0.5829 0.045 Uiso calc U . R 1.0 . .
    C C11 0.24166(9) 0.2400(2) 0.60709(8) 0.0264(4) Uani d . . . 1.0 . .
    C C12 0.0360(8) 0.0922(8) 0.7347(6) 0.076(3) Uani d . P D 0.72(2) A 1
    H H12A 0.0726 0.1597 0.7706 0.114 Uiso calc U P R 0.72(2) A 1
    H H12B 0.0008 0.0081 0.7525 0.114 Uiso calc U P R 0.72(2) A 1
    H H12C 0.0038 0.1866 0.7052 0.114 Uiso calc U P R 0.72(2) A 1
    C C12' 0.0701(16) 0.077(3) 0.7577(10) 0.076(3) Uani d . P D 0.28(2) A 2
    H H12D 0.1223 0.1154 0.7848 0.114 Uiso calc U P R 0.28(2) A 2
    H H12E 0.0438 -0.0096 0.7826 0.114 Uiso calc U P R 0.28(2) A 2
    H H12F 0.0371 0.192 0.7448 0.114 Uiso calc U P R 0.28(2) A 2
    C C13 0.49065(9) 0.2270(2) 0.65000(8) 0.0303(4) Uani d . . . 1.0 . .
    H H13 0.4909 0.3635 0.6467 0.036 Uiso calc U . R 1.0 . .
    C C14 0.55103(9) 0.1365(2) 0.69522(8) 0.0309(4) Uani d . . . 1.0 . .
    H H14 0.5911 0.211 0.7235 0.037 Uiso calc U . R 1.0 . .
    C C15 0.55296(9) -0.0625(2) 0.69928(8) 0.0278(4) Uani d . . . 1.0 . .
    C C16 0.49174(10) -0.1691(2) 0.66113(8) 0.0320(4) Uani d . . . 1.0 . .
    H H16 0.4912 -0.3054 0.6653 0.038 Uiso calc U . R 1.0 . .
    C C17 0.43110(9) -0.0762(2) 0.61671(8) 0.0296(4) Uani d . . . 1.0 . .
    H H17 0.3893 -0.1509 0.5906 0.036 Uiso calc U . R 1.0 . .
    C C18 0.42943(9) 0.1227(2) 0.60910(8) 0.0263(4) Uani d . . . 1.0 . .
    C C19 0.63308(10) -0.3437(2) 0.73306(9) 0.0453(5) Uani d . . . 1.0 . .
    H H19A 0.5931 -0.4212 0.7475 0.068 Uiso calc U . R 1.0 . .
    H H19B 0.6865 -0.378 0.7588 0.068 Uiso calc U . R 1.0 . .
    H H19C 0.6295 -0.3689 0.6868 0.068 Uiso calc U . R 1.0 . .
    C C20 0.33595(10) 0.6382(2) 0.44007(8) 0.0305(4) Uani d . . . 1.0 . .
    C C21 0.2702(6) 0.8695(13) 0.3621(6) 0.0494(9) Uani d . P D 0.649(7) B 1
    H H21A 0.3243 0.9162 0.362 0.059 Uiso calc U P R 0.649(7) B 1
    H H21B 0.2458 0.9604 0.3877 0.059 Uiso calc U P R 0.649(7) B 1
    C C22 0.2203(4) 0.8550(7) 0.2940(2) 0.0789(16) Uani d . P D 0.649(7) B 1
    H H22A 0.2453 0.7651 0.2692 0.118 Uiso calc U P R 0.649(7) B 1
    H H22B 0.2158 0.9823 0.2734 0.118 Uiso calc U P R 0.649(7) B 1
    H H22C 0.1671 0.8079 0.2948 0.118 Uiso calc U P R 0.649(7) B 1
    C C21' 0.2706(11) 0.861(2) 0.3574(11) 0.0494(9) Uani d . P D 0.351(7) B 2
    H H21C 0.3061 0.8612 0.327 0.059 Uiso calc U P R 0.351(7) B 2
    H H21D 0.2871 0.9655 0.3896 0.059 Uiso calc U P R 0.351(7) B 2
    C C22' 0.1853(6) 0.8864(14) 0.3207(5) 0.0789(16) Uani d . P D 0.351(7) B 2
    H H22D 0.1714 0.7884 0.2864 0.118 Uiso calc U P R 0.351(7) B 2
    H H22E 0.1783 1.0149 0.3009 0.118 Uiso calc U P R 0.351(7) B 2
    H H22F 0.1505 0.8726 0.3508 0.118 Uiso calc U P R 0.351(7) B 2
    C C23 0.12608(10) 0.5931(3) 0.47233(9) 0.0427(5) Uani d . . . 1.0 . .
    H H23 0.1442 0.7155 0.49 0.051 Uiso calc U . R 1.0 . .
    C C24 0.04710(11) 0.5710(3) 0.43879(10) 0.0564(6) Uani d . . . 1.0 . .
    H H24 0.0116 0.6775 0.4337 0.068 Uiso calc U . R 1.0 . .
    C C25 0.02038(12) 0.3957(4) 0.41311(10) 0.0575(6) Uani d . . . 1.0 . .
    H H25 -0.0337 0.3807 0.3899 0.069 Uiso calc U . R 1.0 . .
    C C26 0.07154(11) 0.2410(3) 0.42084(10) 0.0526(6) Uani d . . . 1.0 . .
    H H26 0.0527 0.1189 0.4033 0.063 Uiso calc U . R 1.0 . .
    C C27 0.15036(10) 0.2632(3) 0.45421(9) 0.0425(5) Uani d . . . 1.0 . .
    H H27 0.1855 0.1559 0.4592 0.051 Uiso calc U . R 1.0 . .
    C C28 0.17889(10) 0.4406(2) 0.48053(8) 0.0322(4) Uani d . . . 1.0 . .
    O O1 0.34484(6) 0.48152(14) 0.62339(5) 0.0298(3) Uani d . . . 1.0 . .
    H H1 0.3564 0.4326 0.6609 0.036 Uiso calc U . R 1.0 . .
    O O2 0.32385(6) 0.07383(15) 0.51167(6) 0.0305(3) Uani d . . . 1.0 . .
    H H2 0.355 0.0222 0.4917 0.037 Uiso calc U . R 1.0 . .
    O O3 0.44239(6) 0.26796(17) 0.47261(6) 0.0380(3) Uani d . . . 1.0 . .
    H H3 0.4905 0.2575 0.4926 0.046 Uiso calc U . R 1.0 . .
    O O4 0.39105(6) 0.74816(16) 0.45887(6) 0.0368(3) Uani d . . . 1.0 . .
    O O5 0.27420(7) 0.67619(17) 0.39004(6) 0.0463(4) Uani d . . D 1.0 . .
    O O6 0.08078(8) -0.02127(18) 0.69976(7) 0.0533(4) Uani d . . D 1.0 . .
    O O7 0.61855(6) -0.14230(15) 0.74201(5) 0.0351(3) Uani d . . . 1.0 . .

loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    C1 0.0254(9) 0.0234(8) 0.0280(10) -0.0024(7) 0.0019(7) -0.0038(8)
    C2 0.0260(9) 0.0250(9) 0.0274(10) -0.0027(7) 0.0006(8) -0.0056(8)
    C3 0.0274(10) 0.0308(10) 0.0305(10) 0.0029(7) 0.0077(8) -0.0007(8)
    C4 0.0278(10) 0.0284(9) 0.0274(10) 0.0002(7) 0.0030(8) 0.0004(8)
    C5 0.0262(10) 0.0261(9) 0.0301(10) 0.0006(7) 0.0045(8) -0.0013(8)
    C6 0.0343(11) 0.0247(9) 0.0383(11) 0.0003(8) 0.0085(9) -0.0010(9)
    C7 0.0319(10) 0.0337(10) 0.0397(12) 0.0008(8) 0.0128(9) -0.0048(9)
    C8 0.0323(11) 0.0372(11) 0.0400(12) -0.0070(8) 0.0108(9) -0.0005(9)
    C9 0.0440(12) 0.0278(10) 0.0646(14) -0.0088(9) 0.0221(11) -0.0071(10)
    C10 0.0382(11) 0.0289(10) 0.0504(13) -0.0047(8) 0.0181(10) -0.0103(9)
    C11 0.0251(9) 0.0263(9) 0.0253(10) -0.0006(7) 0.0009(8) -0.0016(8)
    C12 0.084(6) 0.062(2) 0.107(5) -0.020(3) 0.072(5) -0.012(3)
    C12' 0.084(6) 0.062(2) 0.107(5) -0.020(3) 0.072(5) -0.012(3)
    C13 0.0295(10) 0.0228(9) 0.0368(11) -0.0004(7) 0.0046(8) 0.0001(8)
    C14 0.0269(10) 0.0288(9) 0.0334(11) -0.0013(7) 0.0005(8) -0.0049(9)
    C15 0.0272(10) 0.0305(10) 0.0244(10) 0.0042(7) 0.0037(8) 0.0010(8)
    C16 0.0392(11) 0.0240(9) 0.0303(10) 0.0001(8) 0.0035(9) 0.0013(8)
    C17 0.0288(10) 0.0277(9) 0.0301(10) -0.0033(7) 0.0027(8) -0.0014(8)
    C18 0.0256(9) 0.0252(9) 0.0276(10) 0.0006(7) 0.0057(8) -0.0017(8)
    C19 0.0477(12) 0.0360(11) 0.0448(13) 0.0180(9) -0.0034(10) -0.0021(10)
    C20 0.0291(10) 0.0335(10) 0.0294(10) 0.0067(8) 0.0077(8) -0.0004(9)
    C21 0.0517(14) 0.0444(15) 0.049(2) 0.0032(10) 0.0061(12) 0.0211(15)
    C22 0.085(4) 0.087(3) 0.051(3) -0.006(3) -0.009(2) 0.033(3)
    C21' 0.0517(14) 0.0444(15) 0.049(2) 0.0032(10) 0.0061(12) 0.0211(15)
    C22' 0.085(4) 0.087(3) 0.051(3) -0.006(3) -0.009(2) 0.033(3)
    C23 0.0344(12) 0.0474(12) 0.0440(12) 0.0073(9) 0.0049(9) 0.0030(10)
    C24 0.0370(13) 0.0715(16) 0.0563(15) 0.0140(10) 0.0029(11) 0.0056(13)
    C25 0.0295(12) 0.0861(18) 0.0516(14) -0.0019(12) 0.0000(10) 0.0070(13)
    C26 0.0382(12) 0.0618(14) 0.0510(14) -0.0098(10) -0.0025(10) -0.0016(12)
    C27 0.0316(11) 0.0464(12) 0.0465(13) -0.0012(9) 0.0032(9) -0.0016(10)
    C28 0.0285(10) 0.0410(11) 0.0266(10) 0.0009(8) 0.0057(8) 0.0036(9)
    O1 0.0349(7) 0.0250(6) 0.0272(7) -0.0039(5) 0.0027(6) -0.0030(5)
    O2 0.0295(7) 0.0289(6) 0.0315(7) 0.0006(5) 0.0042(5) -0.0091(6)
    O3 0.0301(7) 0.0468(8) 0.0382(8) 0.0076(6) 0.0105(6) 0.0005(6)
    O4 0.0332(7) 0.0323(7) 0.0440(8) -0.0008(5) 0.0075(6) 0.0017(6)
    O5 0.0386(8) 0.0499(8) 0.0433(8) -0.0033(6) -0.0039(6) 0.0188(7)
    O6 0.0588(9) 0.0434(8) 0.0695(10) -0.0137(7) 0.0386(8) -0.0050(8)
    O7 0.0371(7) 0.0297(7) 0.0332(7) 0.0065(5) -0.0019(6) 0.0000(6)

_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
    C1 O1 . 1.4432(17) ?
    C1 C11 . 1.521(2) ?
    C1 C2 . 1.558(2) ?
    C1 C5 . 1.572(2) ?
    C2 O2 . 1.4318(17) ?
    C2 C18 . 1.522(2) ?
    C2 C3 . 1.541(2) ?
    C3 O3 . 1.4192(18) ?
    C3 C4 . 1.519(2) ?
    C3 H3A . 1.0 ?
    C4 C20 . 1.498(2) ?
    C4 C5 . 1.561(2) ?
    C4 H4 . 1.0 ?
    C5 C28 . 1.514(2) ?
    C5 H5 . 1.0 ?
    C6 C11 . 1.379(2) ?
    C6 C7 . 1.383(2) ?
    C6 H6 . 0.95 ?
    C7 C8 . 1.379(2) ?
    C7 H7 . 0.95 ?
    C8 O6 . 1.373(2) ?
    C8 C9 . 1.380(2) ?
    C9 C10 . 1.376(2) ?
    C9 H9 . 0.95 ?
    C10 C11 . 1.393(2) ?
    C10 H10 . 0.95 ?
    C12 O6 . 1.429(5) ?
    C12 H12A . 0.98 ?
    C12 H12B . 0.98 ?
    C12 H12C . 0.98 ?
    C12' O6 . 1.451(13) ?
    C12' H12D . 0.98 ?
    C12' H12E . 0.98 ?
    C12' H12F . 0.98 ?
    C13 C14 . 1.383(2) ?
    C13 C18 . 1.395(2) ?
    C13 H13 . 0.95 ?
    C14 C15 . 1.383(2) ?
    C14 H14 . 0.95 ?
    C15 C16 . 1.380(2) ?
    C15 O7 . 1.3822(17) ?
    C16 C17 . 1.385(2) ?
    C16 H16 . 0.95 ?
    C17 C18 . 1.388(2) ?
    C17 H17 . 0.95 ?
    C19 O7 . 1.4404(19) ?
    C19 H19A . 0.98 ?
    C19 H19B . 0.98 ?
    C19 H19C . 0.98 ?
    C20 O4 . 1.2095(18) ?
    C20 O5 . 1.3337(18) ?
    C21 O5 . 1.461(7) ?
    C21 C22 . 1.489(9) ?
    C21 H21A . 0.99 ?
    C21 H21B . 0.99 ?
    C22 H22A . 0.98 ?
    C22 H22B . 0.98 ?
    C22 H22C . 0.98 ?
    C21' O5 . 1.447(13) ?
    C21' C22' . 1.501(14) ?
    C21' H21C . 0.99 ?
    C21' H21D . 0.99 ?
    C22' H22D . 0.98 ?
    C22' H22E . 0.98 ?
    C22' H22F . 0.98 ?
    C23 C28 . 1.380(2) ?
    C23 C24 . 1.386(2) ?
    C23 H23 . 0.95 ?
    C24 C25 . 1.365(3) ?
    C24 H24 . 0.95 ?
    C25 C26 . 1.375(3) ?
    C25 H25 . 0.95 ?
    C26 C27 . 1.382(2) ?
    C26 H26 . 0.95 ?
    C27 C28 . 1.391(2) ?
    C27 H27 . 0.95 ?
    O1 H1 . 0.84 ?
    O2 H2 . 0.84 ?
    O3 H3 . 0.84 ?

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
    O1 C1 C11 . . 108.76(13) ?
    O1 C1 C2 . . 106.78(12) ?
    C11 C1 C2 . . 118.03(13) ?
    O1 C1 C5 . . 102.51(12) ?
    C11 C1 C5 . . 115.12(12) ?
    C2 C1 C5 . . 104.27(13) ?
    O2 C2 C18 . . 110.03(12) ?
    O2 C2 C3 . . 106.36(13) ?
    C18 C2 C3 . . 113.96(13) ?
    O2 C2 C1 . . 106.92(12) ?
    C18 C2 C1 . . 117.04(14) ?
    C3 C2 C1 . . 101.67(12) ?
    O3 C3 C4 . . 108.83(13) ?
    O3 C3 C2 . . 112.23(13) ?
    C4 C3 C2 . . 102.33(12) ?
    O3 C3 H3A . . 111.0 ?
    C4 C3 H3A . . 111.0 ?
    C2 C3 H3A . . 111.0 ?
    C20 C4 C3 . . 114.89(13) ?
    C20 C4 C5 . . 110.95(13) ?
    C3 C4 C5 . . 105.59(13) ?
    C20 C4 H4 . . 108.4 ?
    C3 C4 H4 . . 108.4 ?
    C5 C4 H4 . . 108.4 ?
    C28 C5 C4 . . 113.38(13) ?
    C28 C5 C1 . . 118.86(13) ?
    C4 C5 C1 . . 104.80(12) ?
    C28 C5 H5 . . 106.3 ?
    C4 C5 H5 . . 106.3 ?
    C1 C5 H5 . . 106.3 ?
    C11 C6 C7 . . 122.82(16) ?
    C11 C6 H6 . . 118.6 ?
    C7 C6 H6 . . 118.6 ?
    C8 C7 C6 . . 119.50(16) ?
    C8 C7 H7 . . 120.2 ?
    C6 C7 H7 . . 120.2 ?
    O6 C8 C7 . . 124.61(17) ?
    O6 C8 C9 . . 116.61(16) ?
    C7 C8 C9 . . 118.78(17) ?
    C10 C9 C8 . . 121.02(17) ?
    C10 C9 H9 . . 119.5 ?
    C8 C9 H9 . . 119.5 ?
    C9 C10 C11 . . 121.26(17) ?
    C9 C10 H10 . . 119.4 ?
    C11 C10 H10 . . 119.4 ?
    C6 C11 C10 . . 116.59(16) ?
    C6 C11 C1 . . 118.15(15) ?
    C10 C11 C1 . . 125.24(15) ?
    O6 C12 H12A . . 109.5 ?
    O6 C12 H12B . . 109.5 ?
    H12A C12 H12B . . 109.5 ?
    O6 C12 H12C . . 109.5 ?
    H12A C12 H12C . . 109.5 ?
    H12B C12 H12C . . 109.5 ?
    O6 C12' H12D . . 109.5 ?
    O6 C12' H12E . . 109.5 ?
    H12D C12' H12E . . 109.5 ?
    O6 C12' H12F . . 109.5 ?
    H12D C12' H12F . . 109.5 ?
    H12E C12' H12F . . 109.5 ?
    C14 C13 C18 . . 121.62(15) ?
    C14 C13 H13 . . 119.2 ?
    C18 C13 H13 . . 119.2 ?
    C13 C14 C15 . . 119.91(15) ?
    C13 C14 H14 . . 120.0 ?
    C15 C14 H14 . . 120.0 ?
    C16 C15 O7 . . 123.92(15) ?
    C16 C15 C14 . . 119.71(15) ?
    O7 C15 C14 . . 116.37(14) ?
    C15 C16 C17 . . 119.56(15) ?
    C15 C16 H16 . . 120.2 ?
    C17 C16 H16 . . 120.2 ?
    C16 C17 C18 . . 122.16(15) ?
    C16 C17 H17 . . 118.9 ?
    C18 C17 H17 . . 118.9 ?
    C17 C18 C13 . . 116.91(14) ?
    C17 C18 C2 . . 120.41(14) ?
    C13 C18 C2 . . 122.57(14) ?
    O7 C19 H19A . . 109.5 ?
    O7 C19 H19B . . 109.5 ?
    H19A C19 H19B . . 109.5 ?
    O7 C19 H19C . . 109.5 ?
    H19A C19 H19C . . 109.5 ?
    H19B C19 H19C . . 109.5 ?
    O4 C20 O5 . . 123.41(16) ?
    O4 C20 C4 . . 126.05(15) ?
    O5 C20 C4 . . 110.46(14) ?
    O5 C21 C22 . . 106.7(6) ?
    O5 C21 H21A . . 110.4 ?
    C22 C21 H21A . . 110.4 ?
    O5 C21 H21B . . 110.4 ?
    C22 C21 H21B . . 110.4 ?
    H21A C21 H21B . . 108.6 ?
    C21 C22 H22A . . 109.5 ?
    C21 C22 H22B . . 109.5 ?
    H22A C22 H22B . . 109.5 ?
    C21 C22 H22C . . 109.5 ?
    H22A C22 H22C . . 109.5 ?
    H22B C22 H22C . . 109.5 ?
    O5 C21' C22' . . 106.0(11) ?
    O5 C21' H21C . . 110.5 ?
    C22' C21' H21C . . 110.5 ?
    O5 C21' H21D . . 110.5 ?
    C22' C21' H21D . . 110.5 ?
    H21C C21' H21D . . 108.7 ?
    C21' C22' H22D . . 109.5 ?
    C21' C22' H22E . . 109.5 ?
    H22D C22' H22E . . 109.5 ?
    C21' C22' H22F . . 109.5 ?
    H22D C22' H22F . . 109.5 ?
    H22E C22' H22F . . 109.5 ?
    C28 C23 C24 . . 121.24(18) ?
    C28 C23 H23 . . 119.4 ?
    C24 C23 H23 . . 119.4 ?
    C25 C24 C23 . . 119.88(19) ?
    C25 C24 H24 . . 120.1 ?
    C23 C24 H24 . . 120.1 ?
    C24 C25 C26 . . 120.15(19) ?
    C24 C25 H25 . . 119.9 ?
    C26 C25 H25 . . 119.9 ?
    C25 C26 C27 . . 120.0(2) ?
    C25 C26 H26 . . 120.0 ?
    C27 C26 H26 . . 120.0 ?
    C26 C27 C28 . . 120.84(18) ?
    C26 C27 H27 . . 119.6 ?
    C28 C27 H27 . . 119.6 ?
    C23 C28 C27 . . 117.94(16) ?
    C23 C28 C5 . . 120.00(16) ?
    C27 C28 C5 . . 122.04(15) ?
    C1 O1 H1 . . 109.5 ?
    C2 O2 H2 . . 109.5 ?
    C3 O3 H3 . . 109.5 ?
    C20 O5 C21' . . 119.1(7) ?
    C20 O5 C21 . . 116.9(4) ?
    C8 O6 C12 . . 117.7(3) ?
    C8 O6 C12' . . 113.1(8) ?
    C15 O7 C19 . . 116.39(12) ?

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
    O1 C1 C2 O2 . . . . 177.61(12) ?
    C11 C1 C2 O2 . . . . 54.85(17) ?
    C5 C1 C2 O2 . . . . -74.32(15) ?
    O1 C1 C2 C18 . . . . 53.74(17) ?
    C11 C1 C2 C18 . . . . -69.02(18) ?
    C5 C1 C2 C18 . . . . 161.81(13) ?
    O1 C1 C2 C3 . . . . -71.08(14) ?
    C11 C1 C2 C3 . . . . 166.16(13) ?
    C5 C1 C2 C3 . . . . 36.99(14) ?
    O2 C2 C3 O3 . . . . -51.22(16) ?
    C18 C2 C3 O3 . . . . 70.19(17) ?
    C1 C2 C3 O3 . . . . -162.96(12) ?
    O2 C2 C3 C4 . . . . 65.27(15) ?
    C18 C2 C3 C4 . . . . -173.31(13) ?
    C1 C2 C3 C4 . . . . -46.46(15) ?
    O3 C3 C4 C20 . . . . -80.40(17) ?
    C2 C3 C4 C20 . . . . 160.68(13) ?
    O3 C3 C4 C5 . . . . 157.02(13) ?
    C2 C3 C4 C5 . . . . 38.09(16) ?
    C20 C4 C5 C28 . . . . 89.03(16) ?
    C3 C4 C5 C28 . . . . -145.90(14) ?
    C20 C4 C5 C1 . . . . -139.82(13) ?
    C3 C4 C5 C1 . . . . -14.74(16) ?
    O1 C1 C5 C28 . . . . -134.87(14) ?
    C11 C1 C5 C28 . . . . -17.0(2) ?
    C2 C1 C5 C28 . . . . 113.94(15) ?
    O1 C1 C5 C4 . . . . 97.23(13) ?
    C11 C1 C5 C4 . . . . -144.87(13) ?
    C2 C1 C5 C4 . . . . -13.97(15) ?
    C11 C6 C7 C8 . . . . 0.3(3) ?
    C6 C7 C8 O6 . . . . 178.65(15) ?
    C6 C7 C8 C9 . . . . -1.2(3) ?
    O6 C8 C9 C10 . . . . -178.95(16) ?
    C7 C8 C9 C10 . . . . 0.9(3) ?
    C8 C9 C10 C11 . . . . 0.3(3) ?
    C7 C6 C11 C10 . . . . 1.0(2) ?
    C7 C6 C11 C1 . . . . -177.59(14) ?
    C9 C10 C11 C6 . . . . -1.3(3) ?
    C9 C10 C11 C1 . . . . 177.18(16) ?
    O1 C1 C11 C6 . . . . 43.69(18) ?
    C2 C1 C11 C6 . . . . 165.45(14) ?
    C5 C1 C11 C6 . . . . -70.64(19) ?
    O1 C1 C11 C10 . . . . -134.75(16) ?
    C2 C1 C11 C10 . . . . -13.0(2) ?
    C5 C1 C11 C10 . . . . 110.92(18) ?
    C18 C13 C14 C15 . . . . 2.0(3) ?
    C13 C14 C15 C16 . . . . -4.2(3) ?
    C13 C14 C15 O7 . . . . 175.00(15) ?
    O7 C15 C16 C17 . . . . -175.85(15) ?
    C14 C15 C16 C17 . . . . 3.3(3) ?
    C15 C16 C17 C18 . . . . -0.1(3) ?
    C16 C17 C18 C13 . . . . -2.1(3) ?
    C16 C17 C18 C2 . . . . 174.27(15) ?
    C14 C13 C18 C17 . . . . 1.1(3) ?
    C14 C13 C18 C2 . . . . -175.11(15) ?
    O2 C2 C18 C17 . . . . -10.5(2) ?
    C3 C2 C18 C17 . . . . -129.84(16) ?
    C1 C2 C18 C17 . . . . 111.78(17) ?
    O2 C2 C18 C13 . . . . 165.62(15) ?
    C3 C2 C18 C13 . . . . 46.3(2) ?
    C1 C2 C18 C13 . . . . -72.1(2) ?
    C3 C4 C20 O4 . . . . -21.5(2) ?
    C5 C4 C20 O4 . . . . 98.16(19) ?
    C3 C4 C20 O5 . . . . 161.86(14) ?
    C5 C4 C20 O5 . . . . -78.49(17) ?
    C28 C23 C24 C25 . . . . -0.1(3) ?
    C23 C24 C25 C26 . . . . 0.4(3) ?
    C24 C25 C26 C27 . . . . -0.5(3) ?
    C25 C26 C27 C28 . . . . 0.3(3) ?
    C24 C23 C28 C27 . . . . -0.2(3) ?
    C24 C23 C28 C5 . . . . 178.42(17) ?
    C26 C27 C28 C23 . . . . 0.1(3) ?
    C26 C27 C28 C5 . . . . -178.50(17) ?
    C4 C5 C28 C23 . . . . -112.69(18) ?
    C1 C5 C28 C23 . . . . 123.53(18) ?
    C4 C5 C28 C27 . . . . 65.9(2) ?
    C1 C5 C28 C27 . . . . -57.9(2) ?
    O4 C20 O5 C21' . . . . -2.2(13) ?
    C4 C20 O5 C21' . . . . 174.5(13) ?
    O4 C20 O5 C21 . . . . -6.8(7) ?
    C4 C20 O5 C21 . . . . 169.9(7) ?
    C22' C21' O5 C20 . . . . -161.4(10) ?
    C22 C21 O5 C20 . . . . 157.0(6) ?
    C7 C8 O6 C12 . . . . -0.2(8) ?
    C9 C8 O6 C12 . . . . 179.7(8) ?
    C7 C8 O6 C12' . . . . -29.8(12) ?
    C9 C8 O6 C12' . . . . 150.1(12) ?
    C16 C15 O7 C19 . . . . 16.8(2) ?
    C14 C15 O7 C19 . . . . -162.44(16) ?

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 H1 O7 2_656 0.84 2.06 2.8895(16) 170.5 ?
    O2 H2 O4 1_545 0.84 2.17 2.8854(16) 143.5 ?
    O3 H3 O4 3_666 0.84 2.06 2.8937(16) 176.1 ?