# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jsc6
_database_code_depnum_ccdc_archive 'CCDC 2211768'
loop_
_audit_author_name
_audit_author_address
'Chong Shang'
;KUNMING INSTITUTE OF BOTANY CAS
China
;
_audit_update_record             
;
2022-10-08 deposited with the CCDC.	2022-12-13 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C32 H38 O10'
_chemical_formula_sum            'C32 H38 O10'
_chemical_formula_iupac          ?
_chemical_formula_weight         582.62
_chemical_absolute_configuration ad

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   23.9849(14)
_cell_length_b                   14.4810(8)
_cell_length_c                   12.3512(6)
_cell_angle_alpha                90
_cell_angle_beta                 117.884(3)
_cell_angle_gamma                90
_cell_volume                     3791.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9950
_cell_measurement_theta_min      3.6965
_cell_measurement_theta_max      70.0760
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.021
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1240

_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_T_max  0.95

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Ius Diamond'
_diffrn_source_type              Microfocus

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'Helixos MX multilayer Optic'

_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            31598
_diffrn_reflns_av_R_equivalents  0.1026
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_theta_min         3.70
_diffrn_reflns_theta_max         70.38
_diffrn_reflns_theta_full        70.38
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       14

_refine_special_details          
;
;

_reflns_number_total             7097
_reflns_number_gt                5784
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0728
_refine_ls_wR_factor_gt          0.2117
_refine_ls_wR_factor_ref         0.2296
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_number_reflns         7097
_refine_ls_number_parameters     388
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1640P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.288
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 2059 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(11)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_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
O O1 0.32977(19) 0.6503(3) 0.2384(3) 0.0488(9) Uani d . . . 1 . .
O O2 0.1103(2) 0.4832(4) -0.0737(4) 0.0755(15) Uani d . . . 1 . .
O O3 0.18401(19) 0.4042(3) 0.0832(3) 0.0491(9) Uani d . . . 1 . .
O O4 0.26105(18) 0.4383(3) 0.7611(3) 0.0453(8) Uani d . . . 1 . .
O O5 0.2920(2) 0.4190(3) 0.9600(3) 0.0562(10) Uani d . . . 1 . .
O O6 0.5223(4) 0.6059(5) 0.6983(7) 0.0956(18) Uani d . . . 1 . .
O O7 0.2500(2) 0.5397(3) 0.4358(3) 0.0479(9) Uani d . . . 1 . .
O O8 0.1871(2) 0.2305(3) 0.2037(3) 0.0566(10) Uani d . . . 1 . .
H H37 0.174434 0.226327 0.127976 0.085 Uiso calc U . R 1 . .
O O9 0.43977(19) 0.4067(3) 0.5041(3) 0.0527(9) Uani d . . . 1 . .
H H38 0.426249 0.392864 0.553656 0.079 Uiso calc U . R 1 . .
O O10 0.3445(3) 0.6627(3) 0.0712(4) 0.0668(13) Uani d . . . 1 . .
C C1 0.3582(4) 0.7948(5) 0.1982(6) 0.0636(16) Uani d . . . 1 . .
H H4 0.382625 0.822367 0.161327 0.095 Uiso calc U . R 1 . .
H H3 0.382094 0.799337 0.287566 0.095 Uiso calc U . R 1 . .
H H1 0.318036 0.82769 0.169441 0.095 Uiso calc U . R 1 . .
C C2 0.3457(3) 0.6966(4) 0.1622(5) 0.0515(13) Uani d . . . 1 . .
C C3 0.3254(2) 0.5505(4) 0.2310(4) 0.0432(11) Uani d . . . 1 . .
H H36 0.340679 0.527657 0.173187 0.052 Uiso calc U . R 1 . .
C C4 0.2581(2) 0.5218(4) 0.1860(3) 0.0420(11) Uani d . . . 1 . .
H H35 0.243431 0.543516 0.245397 0.05 Uiso calc U . R 1 . .
C C5 0.2494(2) 0.4169(4) 0.1710(3) 0.0406(10) Uani d . . . 1 . .
H H33 0.275786 0.393637 0.133673 0.049 Uiso calc U . R 1 . .
C C6 0.2650(2) 0.3596(4) 0.2856(4) 0.0402(10) Uani d . . . 1 . .
C C7 0.2260(2) 0.3811(4) 0.3561(4) 0.0410(10) Uani d . . . 1 . .
H H20 0.180509 0.390179 0.296375 0.049 Uiso calc U . R 1 . .
C C8 0.2483(2) 0.4575(4) 0.4516(4) 0.0393(10) Uani d . . . 1 . .
C C9 0.2665(2) 0.4152(4) 0.5730(4) 0.0398(10) Uani d . . . 1 . .
C C10 0.2887(3) 0.4742(4) 0.6852(4) 0.0426(11) Uani d . . . 1 . .
H H19 0.272315 0.538209 0.658722 0.051 Uiso calc U . R 1 . .
C C11 0.3580(3) 0.4803(4) 0.7698(4) 0.0479(12) Uani d . . . 1 . .
H H14 0.378968 0.42004 0.772616 0.058 Uiso calc U . R 1 . .
C C12 0.3872(3) 0.5571(4) 0.7295(4) 0.0519(13) Uani d . . . 1 . .
H H18 0.36853 0.616733 0.714538 0.062 Uiso calc U . R 1 . .
C C13 0.4381(3) 0.5442(4) 0.7142(5) 0.0510(12) Uani d . . . 1 . .
H H17 0.455922 0.48412 0.726753 0.061 Uiso calc U . R 1 . .
C C14 0.4677(3) 0.6186(5) 0.6790(5) 0.0530(12) Uani d . . . 1 . .
C C15 0.4392(5) 0.7099(6) 0.6389(12) 0.097(3) Uani d . . . 1 . .
H H16 0.465718 0.747284 0.615037 0.146 Uiso calc U . R 1 . .
H H15 0.435568 0.740401 0.706166 0.146 Uiso calc U . R 1 . .
H H2 0.397154 0.703088 0.568678 0.146 Uiso calc U . R 1 . .
C C16 0.2113(3) 0.5552(4) 0.0566(4) 0.0479(12) Uani d . . . 1 . .
H H34 0.233199 0.555776 0.004817 0.058 Uiso calc U . R 1 . .
C C17 0.1805(3) 0.6488(4) 0.0463(4) 0.0495(12) Uani d . . . 1 . .
H H6 0.147552 0.658393 -0.038182 0.074 Uiso calc U . R 1 . .
H H7 0.212338 0.697492 0.068832 0.074 Uiso calc U . R 1 . .
H H5 0.161604 0.650835 0.101575 0.074 Uiso calc U . R 1 . .
C C18 0.1621(3) 0.4802(4) 0.0110(4) 0.0523(13) Uani d . . . 1 . .
C C19 0.3354(3) 0.3553(4) 0.3785(4) 0.0407(10) Uani d . . . 1 . .
C C20 0.3415(3) 0.2818(4) 0.4491(4) 0.0452(12) Uani d . . . 1 . .
H H8 0.379335 0.263744 0.518693 0.054 Uiso calc U . R 1 . .
C C21 0.2798(3) 0.2326(4) 0.4020(4) 0.0475(12) Uani d . . . 1 . .
H H9 0.282389 0.165779 0.424518 0.057 Uiso calc U . R 1 . .
C C22 0.2344(3) 0.2924(4) 0.4315(5) 0.0487(13) Uani d . . . 1 . .
H H24 0.193021 0.260305 0.403629 0.058 Uiso calc U . R 1 . .
C C23 0.2603(3) 0.3226(4) 0.5623(4) 0.0471(12) Uani d . . . 1 . .
C C24 0.3028(3) 0.4477(4) 0.8807(4) 0.0435(11) Uani d . . . 1 . .
C C25 0.3601(3) 0.5005(4) 0.8940(4) 0.0494(12) Uani d . . . 1 . .
H H10 0.352021 0.567873 0.897638 0.059 Uiso calc U . R 1 . .
C C26 0.4201(4) 0.4758(8) 1.0058(5) 0.081(2) Uani d . . . 1 . .
H H12 0.416916 0.493734 1.079272 0.122 Uiso calc U . R 1 . .
H H13 0.455462 0.508575 1.004244 0.122 Uiso calc U . R 1 . .
H H11 0.427121 0.409092 1.007094 0.122 Uiso calc U . R 1 . .
C C27 0.2734(4) 0.2532(4) 0.6599(5) 0.0598(16) Uani d . . . 1 . .
H H21 0.298033 0.282033 0.740323 0.09 Uiso calc U . R 1 . .
H H22 0.297374 0.201755 0.650684 0.09 Uiso calc U . R 1 . .
H H23 0.23349 0.230165 0.653121 0.09 Uiso calc U . R 1 . .
C C28 0.2515(3) 0.2532(4) 0.2630(4) 0.0464(12) Uani d . . . 1 . .
C C29 0.2829(4) 0.2045(4) 0.1970(5) 0.0556(14) Uani d . . . 1 . .
H H26 0.273507 0.138298 0.191739 0.083 Uiso calc U . R 1 . .
H H27 0.328636 0.213789 0.242398 0.083 Uiso calc U . R 1 . .
H H25 0.266859 0.230001 0.114299 0.083 Uiso calc U . R 1 . .
C C30 0.3876(2) 0.4156(4) 0.3833(4) 0.0422(10) Uani d . . . 1 . .
C C31 0.4102(2) 0.3789(4) 0.2937(4) 0.0437(10) Uani d . . . 1 . .
H H28 0.441995 0.420815 0.29273 0.066 Uiso calc U . R 1 . .
H H29 0.374252 0.375102 0.211327 0.066 Uiso calc U . R 1 . .
H H30 0.428585 0.317372 0.319912 0.066 Uiso calc U . R 1 . .
C C32 0.3704(2) 0.5186(4) 0.3611(4) 0.0442(11) Uani d . . . 1 . .
H H32 0.351769 0.536604 0.414502 0.053 Uiso calc U . R 1 . .
H H31 0.41017 0.553847 0.389036 0.053 Uiso calc U . 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
O1 C2 . 1.348(6) ?
O1 C3 . 1.448(7) ?
O2 C18 . 1.194(7) ?
O3 C18 . 1.357(7) ?
O3 C5 . 1.442(6) ?
O4 C24 . 1.349(6) ?
O4 C10 . 1.472(5) ?
O5 C24 . 1.199(6) ?
O6 C14 . 1.228(9) ?
O7 C8 . 1.210(7) ?
O8 C28 . 1.404(7) ?
O8 H37 . 0.84 ?
O9 C30 . 1.436(5) ?
O9 H38 . 0.84 ?
O10 C2 . 1.214(7) ?
C1 C2 . 1.477(10) ?
C1 H4 . 0.98 ?
C1 H3 . 0.98 ?
C1 H1 . 0.98 ?
C3 C4 . 1.500(8) ?
C3 C32 . 1.529(6) ?
C3 H36 . 1.0 ?
C4 C5 . 1.532(7) ?
C4 C16 . 1.541(6) ?
C4 H35 . 1.0 ?
C5 C6 . 1.529(6) ?
C5 H33 . 1.0 ?
C6 C19 . 1.536(7) ?
C6 C28 . 1.573(7) ?
C6 C7 . 1.577(6) ?
C7 C8 . 1.520(7) ?
C7 C22 . 1.545(7) ?
C7 H20 . 1.0 ?
C8 C9 . 1.485(6) ?
C9 C23 . 1.349(8) ?
C9 C10 . 1.498(6) ?
C10 C11 . 1.497(8) ?
C10 H19 . 1.0 ?
C11 C12 . 1.518(8) ?
C11 C25 . 1.539(6) ?
C11 H14 . 1.0 ?
C12 C13 . 1.332(9) ?
C12 H18 . 0.95 ?
C13 C14 . 1.465(8) ?
C13 H17 . 0.95 ?
C14 C15 . 1.464(11) ?
C15 H16 . 0.98 ?
C15 H15 . 0.98 ?
C15 H2 . 0.98 ?
C16 C18 . 1.506(9) ?
C16 C17 . 1.520(8) ?
C16 H34 . 1.0 ?
C17 H6 . 0.98 ?
C17 H7 . 0.98 ?
C17 H5 . 0.98 ?
C19 C20 . 1.340(7) ?
C19 C30 . 1.506(7) ?
C20 C21 . 1.494(9) ?
C20 H8 . 0.95 ?
C21 C28 . 1.552(6) ?
C21 C22 . 1.561(8) ?
C21 H9 . 1.0 ?
C22 C23 . 1.500(6) ?
C22 H24 . 1.0 ?
C23 C27 . 1.485(7) ?
C24 C25 . 1.512(8) ?
C25 C26 . 1.499(9) ?
C25 H10 . 1.0 ?
C26 H12 . 0.98 ?
C26 H13 . 0.98 ?
C26 H11 . 0.98 ?
C27 H21 . 0.98 ?
C27 H22 . 0.98 ?
C27 H23 . 0.98 ?
C28 C29 . 1.517(8) ?
C29 H26 . 0.98 ?
C29 H27 . 0.98 ?
C29 H25 . 0.98 ?
C30 C31 . 1.535(6) ?
C30 C32 . 1.538(8) ?
C31 H28 . 0.98 ?
C31 H29 . 0.98 ?
C31 H30 . 0.98 ?
C32 H32 . 0.99 ?
C32 H31 . 0.99 ?

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
C2 O1 C3 . . 119.2(4) ?
C18 O3 C5 . . 109.9(5) ?
C24 O4 C10 . . 109.7(4) ?
C28 O8 H37 . . 109.5 ?
C30 O9 H38 . . 109.5 ?
C2 C1 H4 . . 109.5 ?
C2 C1 H3 . . 109.5 ?
H4 C1 H3 . . 109.5 ?
C2 C1 H1 . . 109.5 ?
H4 C1 H1 . . 109.5 ?
H3 C1 H1 . . 109.5 ?
O10 C2 O1 . . 123.5(6) ?
O10 C2 C1 . . 125.6(5) ?
O1 C2 C1 . . 110.6(5) ?
O1 C3 C4 . . 109.5(4) ?
O1 C3 C32 . . 103.9(4) ?
C4 C3 C32 . . 114.5(4) ?
O1 C3 H36 . . 109.6 ?
C4 C3 H36 . . 109.6 ?
C32 C3 H36 . . 109.6 ?
C3 C4 C5 . . 112.4(4) ?
C3 C4 C16 . . 115.6(4) ?
C5 C4 C16 . . 101.2(4) ?
C3 C4 H35 . . 109.1 ?
C5 C4 H35 . . 109.1 ?
C16 C4 H35 . . 109.1 ?
O3 C5 C6 . . 109.6(4) ?
O3 C5 C4 . . 104.8(4) ?
C6 C5 C4 . . 117.7(3) ?
O3 C5 H33 . . 108.1 ?
C6 C5 H33 . . 108.1 ?
C4 C5 H33 . . 108.1 ?
C5 C6 C19 . . 114.9(4) ?
C5 C6 C28 . . 115.2(4) ?
C19 C6 C28 . . 99.0(4) ?
C5 C6 C7 . . 116.9(4) ?
C19 C6 C7 . . 108.9(3) ?
C28 C6 C7 . . 99.6(4) ?
C8 C7 C22 . . 103.8(4) ?
C8 C7 C6 . . 119.2(4) ?
C22 C7 C6 . . 103.0(4) ?
C8 C7 H20 . . 110.1 ?
C22 C7 H20 . . 110.1 ?
C6 C7 H20 . . 110.1 ?
O7 C8 C9 . . 123.6(4) ?
O7 C8 C7 . . 128.1(4) ?
C9 C8 C7 . . 108.3(4) ?
C23 C9 C8 . . 110.1(4) ?
C23 C9 C10 . . 129.3(4) ?
C8 C9 C10 . . 120.6(4) ?
O4 C10 C11 . . 105.1(3) ?
O4 C10 C9 . . 108.4(4) ?
C11 C10 C9 . . 118.5(4) ?
O4 C10 H19 . . 108.1 ?
C11 C10 H19 . . 108.1 ?
C9 C10 H19 . . 108.1 ?
C10 C11 C12 . . 110.3(4) ?
C10 C11 C25 . . 102.4(4) ?
C12 C11 C25 . . 112.5(5) ?
C10 C11 H14 . . 110.4 ?
C12 C11 H14 . . 110.4 ?
C25 C11 H14 . . 110.4 ?
C13 C12 C11 . . 122.5(6) ?
C13 C12 H18 . . 118.7 ?
C11 C12 H18 . . 118.7 ?
C12 C13 C14 . . 122.9(6) ?
C12 C13 H17 . . 118.6 ?
C14 C13 H17 . . 118.6 ?
O6 C14 C15 . . 119.3(7) ?
O6 C14 C13 . . 116.9(6) ?
C15 C14 C13 . . 123.3(6) ?
C14 C15 H16 . . 109.5 ?
C14 C15 H15 . . 109.5 ?
H16 C15 H15 . . 109.5 ?
C14 C15 H2 . . 109.5 ?
H16 C15 H2 . . 109.5 ?
H15 C15 H2 . . 109.5 ?
C18 C16 C17 . . 110.3(5) ?
C18 C16 C4 . . 102.9(4) ?
C17 C16 C4 . . 117.2(4) ?
C18 C16 H34 . . 108.7 ?
C17 C16 H34 . . 108.7 ?
C4 C16 H34 . . 108.7 ?
C16 C17 H6 . . 109.5 ?
C16 C17 H7 . . 109.5 ?
H6 C17 H7 . . 109.5 ?
C16 C17 H5 . . 109.5 ?
H6 C17 H5 . . 109.5 ?
H7 C17 H5 . . 109.5 ?
O2 C18 O3 . . 122.0(6) ?
O2 C18 C16 . . 127.8(6) ?
O3 C18 C16 . . 110.2(4) ?
C20 C19 C30 . . 126.9(5) ?
C20 C19 C6 . . 105.4(5) ?
C30 C19 C6 . . 127.6(4) ?
C19 C20 C21 . . 109.8(5) ?
C19 C20 H8 . . 125.1 ?
C21 C20 H8 . . 125.1 ?
C20 C21 C28 . . 100.4(4) ?
C20 C21 C22 . . 108.4(4) ?
C28 C21 C22 . . 99.2(4) ?
C20 C21 H9 . . 115.6 ?
C28 C21 H9 . . 115.6 ?
C22 C21 H9 . . 115.6 ?
C23 C22 C7 . . 106.2(4) ?
C23 C22 C21 . . 115.5(5) ?
C7 C22 C21 . . 103.3(4) ?
C23 C22 H24 . . 110.5 ?
C7 C22 H24 . . 110.5 ?
C21 C22 H24 . . 110.5 ?
C9 C23 C27 . . 128.4(4) ?
C9 C23 C22 . . 111.5(4) ?
C27 C23 C22 . . 120.1(5) ?
O5 C24 O4 . . 121.7(5) ?
O5 C24 C25 . . 128.3(5) ?
O4 C24 C25 . . 110.0(4) ?
C26 C25 C24 . . 114.3(5) ?
C26 C25 C11 . . 116.3(5) ?
C24 C25 C11 . . 101.0(4) ?
C26 C25 H10 . . 108.3 ?
C24 C25 H10 . . 108.3 ?
C11 C25 H10 . . 108.3 ?
C25 C26 H12 . . 109.5 ?
C25 C26 H13 . . 109.5 ?
H12 C26 H13 . . 109.5 ?
C25 C26 H11 . . 109.5 ?
H12 C26 H11 . . 109.5 ?
H13 C26 H11 . . 109.5 ?
C23 C27 H21 . . 109.5 ?
C23 C27 H22 . . 109.5 ?
H21 C27 H22 . . 109.5 ?
C23 C27 H23 . . 109.5 ?
H21 C27 H23 . . 109.5 ?
H22 C27 H23 . . 109.5 ?
O8 C28 C29 . . 108.3(4) ?
O8 C28 C21 . . 109.7(4) ?
C29 C28 C21 . . 115.8(5) ?
O8 C28 C6 . . 114.0(5) ?
C29 C28 C6 . . 116.0(5) ?
C21 C28 C6 . . 92.5(4) ?
C28 C29 H26 . . 109.5 ?
C28 C29 H27 . . 109.5 ?
H26 C29 H27 . . 109.5 ?
C28 C29 H25 . . 109.5 ?
H26 C29 H25 . . 109.5 ?
H27 C29 H25 . . 109.5 ?
O9 C30 C19 . . 107.0(4) ?
O9 C30 C31 . . 106.8(4) ?
C19 C30 C31 . . 109.7(4) ?
O9 C30 C32 . . 107.7(4) ?
C19 C30 C32 . . 114.0(4) ?
C31 C30 C32 . . 111.3(4) ?
C30 C31 H28 . . 109.5 ?
C30 C31 H29 . . 109.5 ?
H28 C31 H29 . . 109.5 ?
C30 C31 H30 . . 109.5 ?
H28 C31 H30 . . 109.5 ?
H29 C31 H30 . . 109.5 ?
C3 C32 C30 . . 118.7(4) ?
C3 C32 H32 . . 107.6 ?
C30 C32 H32 . . 107.6 ?
C3 C32 H31 . . 107.6 ?
C30 C32 H31 . . 107.6 ?
H32 C32 H31 . . 107.1 ?

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
C3 O1 C2 O10 . . . . 15.4(9) ?
C3 O1 C2 C1 . . . . -170.3(5) ?
C2 O1 C3 C4 . . . . -113.2(5) ?
C2 O1 C3 C32 . . . . 124.0(5) ?
O1 C3 C4 C5 . . . . 177.7(3) ?
C32 C3 C4 C5 . . . . -66.1(5) ?
O1 C3 C4 C16 . . . . 62.1(5) ?
C32 C3 C4 C16 . . . . 178.4(4) ?
C18 O3 C5 C6 . . . . 152.5(4) ?
C18 O3 C5 C4 . . . . 25.3(4) ?
C3 C4 C5 O3 . . . . -156.6(3) ?
C16 C4 C5 O3 . . . . -32.7(4) ?
C3 C4 C5 C6 . . . . 81.3(5) ?
C16 C4 C5 C6 . . . . -154.8(4) ?
O3 C5 C6 C19 . . . . 171.2(4) ?
C4 C5 C6 C19 . . . . -69.2(6) ?
O3 C5 C6 C28 . . . . 57.1(5) ?
C4 C5 C6 C28 . . . . 176.7(4) ?
O3 C5 C6 C7 . . . . -59.3(5) ?
C4 C5 C6 C7 . . . . 60.3(6) ?
C5 C6 C7 C8 . . . . -86.2(5) ?
C19 C6 C7 C8 . . . . 46.1(6) ?
C28 C6 C7 C8 . . . . 149.1(4) ?
C5 C6 C7 C22 . . . . 159.7(4) ?
C19 C6 C7 C22 . . . . -68.0(5) ?
C28 C6 C7 C22 . . . . 34.9(5) ?
C22 C7 C8 O7 . . . . -179.4(5) ?
C6 C7 C8 O7 . . . . 66.9(7) ?
C22 C7 C8 C9 . . . . -1.5(5) ?
C6 C7 C8 C9 . . . . -115.2(5) ?
O7 C8 C9 C23 . . . . -179.4(5) ?
C7 C8 C9 C23 . . . . 2.6(6) ?
O7 C8 C9 C10 . . . . -0.2(8) ?
C7 C8 C9 C10 . . . . -178.2(5) ?
C24 O4 C10 C11 . . . . 16.5(5) ?
C24 O4 C10 C9 . . . . 144.2(4) ?
C23 C9 C10 O4 . . . . -41.5(8) ?
C8 C9 C10 O4 . . . . 139.5(4) ?
C23 C9 C10 C11 . . . . 78.1(7) ?
C8 C9 C10 C11 . . . . -100.9(6) ?
O4 C10 C11 C12 . . . . -150.9(4) ?
C9 C10 C11 C12 . . . . 87.7(6) ?
O4 C10 C11 C25 . . . . -30.9(5) ?
C9 C10 C11 C25 . . . . -152.3(4) ?
C10 C11 C12 C13 . . . . -129.1(5) ?
C25 C11 C12 C13 . . . . 117.2(6) ?
C11 C12 C13 C14 . . . . -178.1(5) ?
C12 C13 C14 O6 . . . . 161.5(6) ?
C12 C13 C14 C15 . . . . -9.8(10) ?
C3 C4 C16 C18 . . . . 150.0(4) ?
C5 C4 C16 C18 . . . . 28.2(5) ?
C3 C4 C16 C17 . . . . -88.8(6) ?
C5 C4 C16 C17 . . . . 149.5(5) ?
C5 O3 C18 O2 . . . . 175.0(5) ?
C5 O3 C18 C16 . . . . -6.4(5) ?
C17 C16 C18 O2 . . . . 37.8(7) ?
C4 C16 C18 O2 . . . . 163.6(6) ?
C17 C16 C18 O3 . . . . -140.6(4) ?
C4 C16 C18 O3 . . . . -14.8(5) ?
C5 C6 C19 C20 . . . . -161.1(4) ?
C28 C6 C19 C20 . . . . -37.8(4) ?
C7 C6 C19 C20 . . . . 65.6(5) ?
C5 C6 C19 C30 . . . . 14.4(6) ?
C28 C6 C19 C30 . . . . 137.7(4) ?
C7 C6 C19 C30 . . . . -118.9(5) ?
C30 C19 C20 C21 . . . . -171.0(4) ?
C6 C19 C20 C21 . . . . 4.5(5) ?
C19 C20 C21 C28 . . . . 31.1(5) ?
C19 C20 C21 C22 . . . . -72.3(5) ?
C8 C7 C22 C23 . . . . 0.1(6) ?
C6 C7 C22 C23 . . . . 125.0(4) ?
C8 C7 C22 C21 . . . . -121.9(4) ?
C6 C7 C22 C21 . . . . 3.0(5) ?
C20 C21 C22 C23 . . . . -51.7(6) ?
C28 C21 C22 C23 . . . . -156.0(4) ?
C20 C21 C22 C7 . . . . 63.7(5) ?
C28 C21 C22 C7 . . . . -40.5(5) ?
C8 C9 C23 C27 . . . . 179.7(6) ?
C10 C9 C23 C27 . . . . 0.6(10) ?
C8 C9 C23 C22 . . . . -2.6(6) ?
C10 C9 C23 C22 . . . . 178.3(5) ?
C7 C22 C23 C9 . . . . 1.6(6) ?
C21 C22 C23 C9 . . . . 115.4(5) ?
C7 C22 C23 C27 . . . . 179.5(6) ?
C21 C22 C23 C27 . . . . -66.8(7) ?
C10 O4 C24 O5 . . . . -176.2(5) ?
C10 O4 C24 C25 . . . . 5.9(6) ?
O5 C24 C25 C26 . . . . 31.8(9) ?
O4 C24 C25 C26 . . . . -150.6(5) ?
O5 C24 C25 C11 . . . . 157.4(6) ?
O4 C24 C25 C11 . . . . -24.9(6) ?
C10 C11 C25 C26 . . . . 157.4(6) ?
C12 C11 C25 C26 . . . . -84.1(8) ?
C10 C11 C25 C24 . . . . 33.1(6) ?
C12 C11 C25 C24 . . . . 151.6(5) ?
C20 C21 C28 O8 . . . . -166.8(4) ?
C22 C21 C28 O8 . . . . -56.0(5) ?
C20 C21 C28 C29 . . . . 70.3(6) ?
C22 C21 C28 C29 . . . . -178.9(5) ?
C20 C21 C28 C6 . . . . -50.2(4) ?
C22 C21 C28 C6 . . . . 60.6(5) ?
C5 C6 C28 O8 . . . . -71.5(5) ?
C19 C6 C28 O8 . . . . 165.4(4) ?
C7 C6 C28 O8 . . . . 54.4(4) ?
C5 C6 C28 C29 . . . . 55.2(6) ?
C19 C6 C28 C29 . . . . -67.8(5) ?
C7 C6 C28 C29 . . . . -178.9(4) ?
C5 C6 C28 C21 . . . . 175.6(4) ?
C19 C6 C28 C21 . . . . 52.6(4) ?
C7 C6 C28 C21 . . . . -58.5(4) ?
C20 C19 C30 O9 . . . . -23.6(6) ?
C6 C19 C30 O9 . . . . 161.8(4) ?
C20 C19 C30 C31 . . . . 91.8(5) ?
C6 C19 C30 C31 . . . . -82.7(6) ?
C20 C19 C30 C32 . . . . -142.6(4) ?
C6 C19 C30 C32 . . . . 42.8(6) ?
O1 C3 C32 C30 . . . . -168.8(4) ?
C4 C3 C32 C30 . . . . 71.8(5) ?
O9 C30 C32 C3 . . . . 167.9(4) ?
C19 C30 C32 C3 . . . . -73.5(5) ?
C31 C30 C32 C3 . . . . 51.2(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
O8 H37 O10 4_545 0.84 2.46 3.265(5) 160.3 ?
C1 H4 O2 4 0.98 2.61 3.386(8) 136.6 ?
C4 H35 O7 . 1.00 2.28 3.189(5) 150.3 ?
C5 H33 O5 1_554 1.00 2.38 3.215(5) 140.3 ?
C16 H34 O5 1_554 1.00 2.64 3.351(6) 128.4 ?
C25 H10 O8 4_556 1.00 2.63 3.543(8) 152.5 ?
C25 H10 O10 1_556 1.00 2.62 3.349(7) 129.6 ?
C32 H31 O6 2_656 0.99 2.45 3.244(8) 137.1 ?
C32 H32 O7 . 0.99 2.57 3.431(6) 144.9 ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jsc57
_database_code_depnum_ccdc_archive 'CCDC 2211793'
loop_
_audit_author_name
_audit_author_address
'Chong Shang' 'KUNMING INSTITUTE OF BOTANY CAS'
_audit_update_record             
;
2022-10-08 deposited with the CCDC.	2022-12-13 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C32 H46 O8, C H4 O'
_chemical_formula_sum            'C33 H50 O9'
_chemical_formula_iupac          ?
_chemical_formula_weight         590.73
_chemical_absolute_configuration ad

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_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                   9.7168(2)
_cell_length_b                   13.2364(3)
_cell_length_c                   24.3055(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3126.06(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9930
_cell_measurement_theta_min      3.3389
_cell_measurement_theta_max      70.1607
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1280

_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
; 
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_T_max  0.90

_exptl_special_details           
; 
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Ius Diamond'
_diffrn_source_type              Microfocus

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'Helixos MX multilayer Optic'

_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            49783
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_theta_min         3.64
_diffrn_reflns_theta_max         70.15
_diffrn_reflns_theta_full        70.15
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29

_refine_special_details          
; 
;

_reflns_number_total             5918
_reflns_number_gt                5862
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0652
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.036
_refine_ls_number_reflns         5918
_refine_ls_number_parameters     429
_refine_ls_number_restraints     10
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0328P)²+0.7468P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.153
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
; 
  
Flack x determined using 2531 quotients [(I+)-(I-)]/[(I+)+(I-)] 
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.00(3)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service vV6.2.15'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  'Bruker SHELXTL'

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 C12 0.93633(17) 0.78928(12) 0.56763(7) 0.0171(3) Uani d . P D 0.726(5) A 1
C C13 0.9133(3) 0.85367(18) 0.61725(10) 0.0210(6) Uani d . P D 0.726(5) A 1
H H2 0.82208 0.876231 0.624082 0.025 Uiso calc U P R 0.726(5) A 1
C C32 1.0098(12) 0.8817(9) 0.6524(5) 0.033(2) Uani d . P D 0.726(5) A 1
H H45 1.102285 0.860755 0.647007 0.039 Uiso calc U P R 0.726(5) A 1
H H44 0.986588 0.922905 0.683038 0.039 Uiso calc U P R 0.726(5) A 1
C C26 0.9053(3) 0.85017(18) 0.51506(11) 0.0220(6) Uani d . P D 0.726(5) A 1
H H27 0.912527 0.805772 0.482919 0.033 Uiso calc U P R 0.726(5) A 1
H H28 0.971645 0.905562 0.511613 0.033 Uiso calc U P R 0.726(5) A 1
H H26 0.811923 0.877905 0.51719 0.033 Uiso calc U P R 0.726(5) A 1
C C27 1.0711(2) 0.73208(19) 0.56375(11) 0.0203(6) Uani d . P D 0.726(5) A 1
H H30 1.102811 0.710903 0.600694 0.024 Uiso calc U P R 0.726(5) A 1
H H29 1.143138 0.774474 0.546558 0.024 Uiso calc U P R 0.726(5) A 1
C C28 1.03946(18) 0.64076(13) 0.52819(7) 0.0188(3) Uani d . P D 0.726(5) A 1
H H31 1.096526 0.582067 0.538992 0.023 Uiso calc U P R 0.726(5) A 1
H H32 1.055194 0.655716 0.488777 0.023 Uiso calc U P R 0.726(5) A 1
C C12A 0.93633(17) 0.78928(12) 0.56763(7) 0.0171(3) Uani d . P D 0.274(5) A 2
C C13A 1.0007(7) 0.8105(6) 0.6254(3) 0.0245(19) Uani d . P D 0.274(5) A 2
H H2A 1.061654 0.760611 0.639407 0.029 Uiso calc U P R 0.274(5) A 2
C C32A 0.980(3) 0.890(2) 0.6567(12) 0.029(5) Uani d . P D 0.274(5) A 2
H H45A 0.919623 0.942192 0.644708 0.035 Uiso calc U P R 0.274(5) A 2
H H44A 1.024384 0.895237 0.691347 0.035 Uiso calc U P R 0.274(5) A 2
C C26A 0.8555(7) 0.8785(5) 0.5469(3) 0.0261(18) Uani d . P D 0.274(5) A 2
H H27A 0.810334 0.860716 0.512194 0.039 Uiso calc U P R 0.274(5) A 2
H H28A 0.917887 0.935639 0.540859 0.039 Uiso calc U P R 0.274(5) A 2
H H26A 0.785798 0.897283 0.574182 0.039 Uiso calc U P R 0.274(5) A 2
C C27A 1.0510(7) 0.7555(5) 0.5282(3) 0.0243(17) Uani d . P D 0.274(5) A 2
H H30A 1.036116 0.783195 0.490807 0.029 Uiso calc U P R 0.274(5) A 2
H H29A 1.142405 0.77745 0.541636 0.029 Uiso calc U P R 0.274(5) A 2
C C28A 1.03946(18) 0.64076(13) 0.52819(7) 0.0188(3) Uani d . P D 0.274(5) A 2
H H31A 1.098023 0.610755 0.557236 0.023 Uiso calc U P R 0.274(5) A 2
H H32A 1.066812 0.612418 0.492116 0.023 Uiso calc U P R 0.274(5) A 2
O O1 0.21545(12) 0.20311(8) 0.58954(4) 0.0149(2) Uani d . . . 1.0 . .
O O2 0.83918(13) 0.70539(9) 0.57236(5) 0.0225(3) Uani d . . . 1.0 . .
O O3 0.13496(13) 0.24371(9) 0.50546(5) 0.0195(3) Uani d . . . 1.0 . .
O O4 0.66767(12) 0.23318(8) 0.65551(5) 0.0170(2) Uani d . . . 1.0 . .
O O5 0.70981(13) 0.06799(9) 0.66041(5) 0.0233(3) Uani d . . . 1.0 . .
O O6 0.57141(12) 0.76337(9) 0.60629(5) 0.0167(2) Uani d . . . 1.0 . .
H H6 0.650316 0.740426 0.599711 0.025 Uiso calc U . R 1.0 . .
O O7 0.61925(12) 0.49819(8) 0.55269(4) 0.0156(2) Uani d . . . 1.0 . .
O O9 0.21298(12) 0.51705(8) 0.63894(5) 0.0164(2) Uani d . . . 1.0 . .
H H46 0.183548 0.538881 0.669183 0.025 Uiso calc U . R 1.0 . .
O O10 0.88157(14) 0.08563(10) 0.75391(5) 0.0264(3) Uani d . . . 1.0 . .
H H50 0.833303 0.079277 0.725451 0.04 Uiso calc U . R 1.0 . .
C C1 0.0030(2) 0.13372(15) 0.56372(8) 0.0275(4) Uani d . . . 1.0 . .
H H3 -0.052004 0.167314 0.592148 0.041 Uiso calc U . R 1.0 . .
H H4 0.037063 0.069063 0.577849 0.041 Uiso calc U . R 1.0 . .
H H1 -0.05431 0.121719 0.531174 0.041 Uiso calc U . R 1.0 . .
C C2 0.12189(18) 0.19932(12) 0.54845(7) 0.0167(3) Uani d . . . 1.0 . .
C C3 0.33462(16) 0.26880(11) 0.58097(6) 0.0133(3) Uani d . . . 1.0 . .
H H43 0.36931 0.25889 0.542612 0.016 Uiso calc U . R 1.0 . .
C C4 0.44234(16) 0.22970(11) 0.62114(6) 0.0123(3) Uani d . . . 1.0 . .
H H10 0.397011 0.220759 0.657759 0.015 Uiso calc U . R 1.0 . .
C C5 0.56558(16) 0.30035(12) 0.62883(6) 0.0125(3) Uani d . . . 1.0 . .
H H12 0.600941 0.32149 0.591945 0.015 Uiso calc U . R 1.0 . .
C C6 0.54237(16) 0.39176(11) 0.66339(6) 0.0112(3) Uani d . . . 1.0 . .
C C7 0.65875(16) 0.45987(12) 0.68491(6) 0.0122(3) Uani d . . . 1.0 . .
C C8 0.66471(15) 0.55481(11) 0.64445(6) 0.0111(3) Uani d . . . 1.0 . .
H H13 0.735353 0.603267 0.658548 0.013 Uiso calc U . R 1.0 . .
C C9 0.70412(16) 0.52378(11) 0.58673(6) 0.0116(3) Uani d . . . 1.0 . .
C C10 0.85702(16) 0.52421(12) 0.57230(6) 0.0132(3) Uani d . . . 1.0 . .
H H24 0.912298 0.524776 0.607006 0.016 Uiso calc U . R 1.0 . .
C C11 0.88632(17) 0.62108(12) 0.53977(7) 0.0162(3) Uani d . . . 1.0 . .
H H25 0.834561 0.619307 0.504221 0.019 Uiso calc U . R 1.0 A 1
C C14 0.29370(17) 0.37971(11) 0.58830(6) 0.0136(3) Uani d . . . 1.0 . .
H H42 0.204313 0.389908 0.569555 0.016 Uiso calc U . R 1.0 . .
H H5 0.362464 0.421544 0.568698 0.016 Uiso calc U . R 1.0 . .
C C15 0.28025(16) 0.42132(11) 0.64733(6) 0.0128(3) Uani d . . . 1.0 . .
C C16 0.42278(16) 0.44056(11) 0.67177(6) 0.0117(3) Uani d . . . 1.0 . .
C C17 0.64020(17) 0.13630(12) 0.64278(7) 0.0165(3) Uani d . . . 1.0 . .
C C18 0.51411(17) 0.13001(12) 0.60624(6) 0.0145(3) Uani d . . . 1.0 . .
H H11 0.545103 0.134417 0.567083 0.017 Uiso calc U . R 1.0 . .
C C19 0.43504(19) 0.03178(12) 0.61340(7) 0.0185(3) Uani d . . . 1.0 . .
H H8 0.497965 -0.025485 0.608897 0.028 Uiso calc U . R 1.0 . .
H H7 0.362005 0.027793 0.585679 0.028 Uiso calc U . R 1.0 . .
H H9 0.394164 0.029709 0.650246 0.028 Uiso calc U . R 1.0 . .
C C20 0.52080(15) 0.60389(11) 0.65041(6) 0.0111(3) Uani d . . . 1.0 . .
H H20 0.467413 0.587194 0.616436 0.013 Uiso calc U . R 1.0 . .
C C21 0.52029(17) 0.72020(11) 0.65657(6) 0.0140(3) Uani d . . . 1.0 . .
C C22 0.37234(18) 0.75727(12) 0.66052(8) 0.0205(3) Uani d . . . 1.0 . .
H H16 0.370965 0.831275 0.659417 0.031 Uiso calc U . R 1.0 . .
H H15 0.331663 0.733914 0.695154 0.031 Uiso calc U . R 1.0 . .
H H14 0.319119 0.730491 0.629529 0.031 Uiso calc U . R 1.0 . .
C C23 0.60439(18) 0.76103(13) 0.70480(7) 0.0190(3) Uani d . . . 1.0 . .
H H18 0.699418 0.736785 0.701924 0.028 Uiso calc U . R 1.0 . .
H H17 0.564118 0.737434 0.739466 0.028 Uiso calc U . R 1.0 . .
H H19 0.60359 0.835045 0.703963 0.028 Uiso calc U . R 1.0 . .
C C24 0.45703(16) 0.54077(11) 0.69902(6) 0.0122(3) Uani d . . . 1.0 . .
H H21 0.380504 0.573849 0.719807 0.015 Uiso calc U . R 1.0 . .
C C25 0.58359(16) 0.51053(12) 0.73288(6) 0.0134(3) Uani d . . . 1.0 . .
H H22 0.634043 0.569546 0.747686 0.016 Uiso calc U . R 1.0 . .
H H23 0.561202 0.462723 0.7629 0.016 Uiso calc U . R 1.0 . .
C C29 0.89360(18) 0.43023(12) 0.53893(7) 0.0194(3) Uani d . . . 1.0 . .
H H35 0.878577 0.369817 0.561455 0.029 Uiso calc U . R 1.0 . .
H H33 0.990457 0.43354 0.527833 0.029 Uiso calc U . R 1.0 . .
H H34 0.835252 0.427012 0.506092 0.029 Uiso calc U . R 1.0 . .
C C33 0.9897(2) 0.15454(15) 0.74359(10) 0.0341(5) Uani d . . . 1.0 . .
H H47 0.951942 0.216591 0.727581 0.051 Uiso calc U . R 1.0 . .
H H48 1.055386 0.124226 0.717843 0.051 Uiso calc U . R 1.0 . .
H H49 1.036616 0.170574 0.77819 0.051 Uiso calc U . R 1.0 . .
C C30 0.79787(17) 0.41365(12) 0.69830(7) 0.0158(3) Uani d . . . 1.0 . .
H H36 0.860443 0.466578 0.711302 0.024 Uiso calc U . R 1.0 . .
H H37 0.836176 0.382151 0.665181 0.024 Uiso calc U . R 1.0 . .
H H38 0.786726 0.362405 0.727058 0.024 Uiso calc U . R 1.0 . .
C C31 0.18827(16) 0.35773(12) 0.68496(7) 0.0157(3) Uani d . . . 1.0 . .
H H41 0.178307 0.391672 0.720571 0.024 Uiso calc U . R 1.0 . .
H H39 0.230155 0.291135 0.690439 0.024 Uiso calc U . R 1.0 . .
H H40 0.097482 0.349682 0.667956 0.024 Uiso calc U . R 1.0 . .


_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
C12 O2 . 1.462(2) ?
C12 C13 . 1.494(3) ?
C12 C27 . 1.515(3) ?
C12 C26 . 1.541(3) ?
C13 C32 . 1.321(10) ?
C13 H2 . 0.95 ?
C32 H45 . 0.95 ?
C32 H44 . 0.95 ?
C26 H27 . 0.98 ?
C26 H28 . 0.98 ?
C26 H26 . 0.98 ?
C27 C28 . 1.517(3) ?
C27 H30 . 0.99 ?
C27 H29 . 0.99 ?
C28 C11 . 1.537(2) ?
C28 H31 . 0.99 ?
C28 H32 . 0.99 ?
C12A O2 . 1.462(2) ?
C12A C26A . 1.505(7) ?
C12A C27A . 1.537(7) ?
C12A C13A . 1.563(7) ?
C13A C32A . 1.31(2) ?
C13A H2A . 0.95 ?
C32A H45A . 0.95 ?
C32A H44A . 0.95 ?
C26A H27A . 0.98 ?
C26A H28A . 0.98 ?
C26A H26A . 0.98 ?
C27A C28A . 1.523(7) ?
C27A H30A . 0.99 ?
C27A H29A . 0.99 ?
C28A C11 . 1.537(2) ?
C28A H31A . 0.99 ?
C28A H32A . 0.99 ?
O1 C2 . 1.3515(19) ?
O1 C3 . 1.4629(19) ?
O2 C11 . 1.443(2) ?
O3 C2 . 1.206(2) ?
O4 C17 . 1.3460(19) ?
O4 C5 . 1.4816(18) ?
O5 C17 . 1.208(2) ?
O6 C21 . 1.4378(18) ?
O6 H6 . 0.84 ?
O7 C9 . 1.2163(19) ?
O9 C15 . 1.4402(18) ?
O9 H46 . 0.84 ?
O10 C33 . 1.414(2) ?
O10 H50 . 0.84 ?
C1 C2 . 1.492(3) ?
C1 H3 . 0.98 ?
C1 H4 . 0.98 ?
C1 H1 . 0.98 ?
C3 C4 . 1.522(2) ?
C3 C14 . 1.531(2) ?
C3 H43 . 1.0 ?
C4 C5 . 1.531(2) ?
C4 C18 . 1.536(2) ?
C4 H10 . 1.0 ?
C5 C6 . 1.490(2) ?
C5 H12 . 1.0 ?
C6 C16 . 1.345(2) ?
C6 C7 . 1.538(2) ?
C7 C30 . 1.519(2) ?
C7 C25 . 1.531(2) ?
C7 C8 . 1.597(2) ?
C8 C9 . 1.511(2) ?
C8 C20 . 1.549(2) ?
C8 H13 . 1.0 ?
C9 C10 . 1.527(2) ?
C10 C29 . 1.527(2) ?
C10 C11 . 1.533(2) ?
C10 H24 . 1.0 ?
C11 H25 . 1.0 ?
C14 C15 . 1.542(2) ?
C14 H42 . 0.99 ?
C14 H5 . 0.99 ?
C15 C16 . 1.528(2) ?
C15 C31 . 1.531(2) ?
C16 C24 . 1.519(2) ?
C17 C18 . 1.515(2) ?
C18 C19 . 1.520(2) ?
C18 H11 . 1.0 ?
C19 H8 . 0.98 ?
C19 H7 . 0.98 ?
C19 H9 . 0.98 ?
C20 C21 . 1.547(2) ?
C20 C24 . 1.574(2) ?
C20 H20 . 1.0 ?
C21 C22 . 1.522(2) ?
C21 C23 . 1.528(2) ?
C22 H16 . 0.98 ?
C22 H15 . 0.98 ?
C22 H14 . 0.98 ?
C23 H18 . 0.98 ?
C23 H17 . 0.98 ?
C23 H19 . 0.98 ?
C24 C25 . 1.533(2) ?
C24 H21 . 1.0 ?
C25 H22 . 0.99 ?
C25 H23 . 0.99 ?
C29 H35 . 0.98 ?
C29 H33 . 0.98 ?
C29 H34 . 0.98 ?
C33 H47 . 0.98 ?
C33 H48 . 0.98 ?
C33 H49 . 0.98 ?
C30 H36 . 0.98 ?
C30 H37 . 0.98 ?
C30 H38 . 0.98 ?
C31 H41 . 0.98 ?
C31 H39 . 0.98 ?
C31 H40 . 0.98 ?

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
O2 C12 C13 . . 105.85(14) ?
O2 C12 C27 . . 100.56(14) ?
C13 C12 C27 . . 117.70(18) ?
O2 C12 C26 . . 109.64(15) ?
C13 C12 C26 . . 109.99(17) ?
C27 C12 C26 . . 112.27(18) ?
C32 C13 C12 . . 125.2(5) ?
C32 C13 H2 . . 117.4 ?
C12 C13 H2 . . 117.4 ?
C13 C32 H45 . . 120.0 ?
C13 C32 H44 . . 120.0 ?
H45 C32 H44 . . 120.0 ?
C12 C26 H27 . . 109.5 ?
C12 C26 H28 . . 109.5 ?
H27 C26 H28 . . 109.5 ?
C12 C26 H26 . . 109.5 ?
H27 C26 H26 . . 109.5 ?
H28 C26 H26 . . 109.5 ?
C12 C27 C28 . . 104.99(17) ?
C12 C27 H30 . . 110.7 ?
C28 C27 H30 . . 110.7 ?
C12 C27 H29 . . 110.7 ?
C28 C27 H29 . . 110.7 ?
H30 C27 H29 . . 108.8 ?
C27 C28 C11 . . 103.10(15) ?
C27 C28 H31 . . 111.1 ?
C11 C28 H31 . . 111.1 ?
C27 C28 H32 . . 111.1 ?
C11 C28 H32 . . 111.1 ?
H31 C28 H32 . . 109.1 ?
O2 C12A C26A . . 106.6(3) ?
O2 C12A C27A . . 107.2(3) ?
C26A C12A C27A . . 113.4(4) ?
O2 C12A C13A . . 108.9(3) ?
C26A C12A C13A . . 111.6(4) ?
C27A C12A C13A . . 108.8(4) ?
C32A C13A C12A . . 127.0(15) ?
C32A C13A H2A . . 116.5 ?
C12A C13A H2A . . 116.5 ?
C13A C32A H45A . . 120.0 ?
C13A C32A H44A . . 120.0 ?
H45A C32A H44A . . 120.0 ?
C12A C26A H27A . . 109.5 ?
C12A C26A H28A . . 109.5 ?
H27A C26A H28A . . 109.5 ?
C12A C26A H26A . . 109.5 ?
H27A C26A H26A . . 109.5 ?
H28A C26A H26A . . 109.5 ?
C28A C27A C12A . . 103.7(4) ?
C28A C27A H30A . . 111.0 ?
C12A C27A H30A . . 111.0 ?
C28A C27A H29A . . 111.0 ?
C12A C27A H29A . . 111.0 ?
H30A C27A H29A . . 109.0 ?
C27A C28A C11 . . 103.9(3) ?
C27A C28A H31A . . 111.0 ?
C11 C28A H31A . . 111.0 ?
C27A C28A H32A . . 111.0 ?
C11 C28A H32A . . 111.0 ?
H31A C28A H32A . . 109.0 ?
C2 O1 C3 . . 116.70(12) ?
C11 O2 C12 . . 109.83(12) ?
C11 O2 C12A . . 109.83(12) ?
C17 O4 C5 . . 109.77(12) ?
C21 O6 H6 . . 109.5 ?
C15 O9 H46 . . 109.5 ?
C33 O10 H50 . . 109.5 ?
C2 C1 H3 . . 109.5 ?
C2 C1 H4 . . 109.5 ?
H3 C1 H4 . . 109.5 ?
C2 C1 H1 . . 109.5 ?
H3 C1 H1 . . 109.5 ?
H4 C1 H1 . . 109.5 ?
O3 C2 O1 . . 123.47(15) ?
O3 C2 C1 . . 125.50(15) ?
O1 C2 C1 . . 111.03(14) ?
O1 C3 C4 . . 104.53(11) ?
O1 C3 C14 . . 110.34(12) ?
C4 C3 C14 . . 115.46(13) ?
O1 C3 H43 . . 108.8 ?
C4 C3 H43 . . 108.8 ?
C14 C3 H43 . . 108.8 ?
C3 C4 C5 . . 114.11(12) ?
C3 C4 C18 . . 116.94(12) ?
C5 C4 C18 . . 101.45(12) ?
C3 C4 H10 . . 108.0 ?
C5 C4 H10 . . 108.0 ?
C18 C4 H10 . . 108.0 ?
O4 C5 C6 . . 109.99(12) ?
O4 C5 C4 . . 102.15(12) ?
C6 C5 C4 . . 116.51(13) ?
O4 C5 H12 . . 109.3 ?
C6 C5 H12 . . 109.3 ?
C4 C5 H12 . . 109.3 ?
C16 C6 C5 . . 127.31(14) ?
C16 C6 C7 . . 107.59(13) ?
C5 C6 C7 . . 123.81(13) ?
C30 C7 C25 . . 115.96(13) ?
C30 C7 C6 . . 119.41(13) ?
C25 C7 C6 . . 99.50(12) ?
C30 C7 C8 . . 114.62(12) ?
C25 C7 C8 . . 98.15(12) ?
C6 C7 C8 . . 106.18(11) ?
C9 C8 C20 . . 115.45(12) ?
C9 C8 C7 . . 111.53(12) ?
C20 C8 C7 . . 103.87(11) ?
C9 C8 H13 . . 108.6 ?
C20 C8 H13 . . 108.6 ?
C7 C8 H13 . . 108.6 ?
O7 C9 C8 . . 122.37(14) ?
O7 C9 C10 . . 120.31(13) ?
C8 C9 C10 . . 117.31(13) ?
C9 C10 C29 . . 110.21(13) ?
C9 C10 C11 . . 107.60(12) ?
C29 C10 C11 . . 111.35(12) ?
C9 C10 H24 . . 109.2 ?
C29 C10 H24 . . 109.2 ?
C11 C10 H24 . . 109.2 ?
O2 C11 C10 . . 107.74(12) ?
O2 C11 C28A . . 106.06(13) ?
C10 C11 C28A . . 114.59(13) ?
O2 C11 C28 . . 106.06(13) ?
C10 C11 C28 . . 114.59(13) ?
O2 C11 H25 . . 109.4 ?
C10 C11 H25 . . 109.4 ?
C28 C11 H25 . . 109.4 ?
C3 C14 C15 . . 118.20(12) ?
C3 C14 H42 . . 107.8 ?
C15 C14 H42 . . 107.8 ?
C3 C14 H5 . . 107.8 ?
C15 C14 H5 . . 107.8 ?
H42 C14 H5 . . 107.1 ?
O9 C15 C16 . . 108.65(12) ?
O9 C15 C31 . . 107.66(12) ?
C16 C15 C31 . . 112.85(12) ?
O9 C15 C14 . . 102.77(11) ?
C16 C15 C14 . . 110.14(13) ?
C31 C15 C14 . . 114.13(13) ?
C6 C16 C24 . . 107.22(13) ?
C6 C16 C15 . . 130.08(13) ?
C24 C16 C15 . . 120.89(13) ?
O5 C17 O4 . . 121.37(15) ?
O5 C17 C18 . . 128.29(15) ?
O4 C17 C18 . . 110.33(13) ?
C17 C18 C19 . . 112.86(13) ?
C17 C18 C4 . . 100.47(12) ?
C19 C18 C4 . . 118.57(14) ?
C17 C18 H11 . . 108.1 ?
C19 C18 H11 . . 108.1 ?
C4 C18 H11 . . 108.1 ?
C18 C19 H8 . . 109.5 ?
C18 C19 H7 . . 109.5 ?
H8 C19 H7 . . 109.5 ?
C18 C19 H9 . . 109.5 ?
H8 C19 H9 . . 109.5 ?
H7 C19 H9 . . 109.5 ?
C21 C20 C8 . . 115.43(12) ?
C21 C20 C24 . . 117.03(12) ?
C8 C20 C24 . . 101.72(11) ?
C21 C20 H20 . . 107.4 ?
C8 C20 H20 . . 107.4 ?
C24 C20 H20 . . 107.4 ?
O6 C21 C22 . . 104.58(13) ?
O6 C21 C23 . . 109.08(13) ?
C22 C21 C23 . . 110.05(13) ?
O6 C21 C20 . . 108.19(12) ?
C22 C21 C20 . . 109.27(13) ?
C23 C21 C20 . . 115.13(13) ?
C21 C22 H16 . . 109.5 ?
C21 C22 H15 . . 109.5 ?
H16 C22 H15 . . 109.5 ?
C21 C22 H14 . . 109.5 ?
H16 C22 H14 . . 109.5 ?
H15 C22 H14 . . 109.5 ?
C21 C23 H18 . . 109.5 ?
C21 C23 H17 . . 109.5 ?
H18 C23 H17 . . 109.5 ?
C21 C23 H19 . . 109.5 ?
H18 C23 H19 . . 109.5 ?
H17 C23 H19 . . 109.5 ?
C16 C24 C25 . . 100.47(12) ?
C16 C24 C20 . . 102.86(11) ?
C25 C24 C20 . . 103.05(12) ?
C16 C24 H21 . . 116.1 ?
C25 C24 H21 . . 116.1 ?
C20 C24 H21 . . 116.1 ?
C7 C25 C24 . . 95.06(11) ?
C7 C25 H22 . . 112.7 ?
C24 C25 H22 . . 112.7 ?
C7 C25 H23 . . 112.7 ?
C24 C25 H23 . . 112.7 ?
H22 C25 H23 . . 110.2 ?
C10 C29 H35 . . 109.5 ?
C10 C29 H33 . . 109.5 ?
H35 C29 H33 . . 109.5 ?
C10 C29 H34 . . 109.5 ?
H35 C29 H34 . . 109.5 ?
H33 C29 H34 . . 109.5 ?
O10 C33 H47 . . 109.5 ?
O10 C33 H48 . . 109.5 ?
H47 C33 H48 . . 109.5 ?
O10 C33 H49 . . 109.5 ?
H47 C33 H49 . . 109.5 ?
H48 C33 H49 . . 109.5 ?
C7 C30 H36 . . 109.5 ?
C7 C30 H37 . . 109.5 ?
H36 C30 H37 . . 109.5 ?
C7 C30 H38 . . 109.5 ?
H36 C30 H38 . . 109.5 ?
H37 C30 H38 . . 109.5 ?
C15 C31 H41 . . 109.5 ?
C15 C31 H39 . . 109.5 ?
H41 C31 H39 . . 109.5 ?
C15 C31 H40 . . 109.5 ?
H41 C31 H40 . . 109.5 ?
H39 C31 H40 . . 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 C12 C13 C32 . . . . 126.1(8) ?
C27 C12 C13 C32 . . . . 14.7(9) ?
C26 C12 C13 C32 . . . . -115.5(8) ?
O2 C12 C27 C28 . . . . 38.97(19) ?
C13 C12 C27 C28 . . . . 153.28(17) ?
C26 C12 C27 C28 . . . . -77.5(2) ?
C12 C27 C28 C11 . . . . -29.1(2) ?
O2 C12A C13A C32A . . . . -111.(2) ?
C26A C12A C13A C32A . . . . 7.(2) ?
C27A C12A C13A C32A . . . . 133.(2) ?
O2 C12A C27A C28A . . . . -19.4(5) ?
C26A C12A C27A C28A . . . . -136.8(4) ?
C13A C12A C27A C28A . . . . 98.3(5) ?
C12A C27A C28A C11 . . . . 29.1(5) ?
C13 C12 O2 C11 . . . . -158.05(15) ?
C27 C12 O2 C11 . . . . -35.06(18) ?
C26 C12 O2 C11 . . . . 83.35(19) ?
C26A C12A O2 C11 . . . . 123.1(4) ?
C27A C12A O2 C11 . . . . 1.3(4) ?
C13A C12A O2 C11 . . . . -116.4(3) ?
C3 O1 C2 O3 . . . . 2.8(2) ?
C3 O1 C2 C1 . . . . -177.23(13) ?
C2 O1 C3 C4 . . . . -159.74(12) ?
C2 O1 C3 C14 . . . . 75.53(16) ?
O1 C3 C4 C5 . . . . -167.42(12) ?
C14 C3 C4 C5 . . . . -46.01(18) ?
O1 C3 C4 C18 . . . . 74.46(15) ?
C14 C3 C4 C18 . . . . -164.14(13) ?
C17 O4 C5 C6 . . . . 148.95(13) ?
C17 O4 C5 C4 . . . . 24.60(15) ?
C3 C4 C5 O4 . . . . -164.36(12) ?
C18 C4 C5 O4 . . . . -37.70(13) ?
C3 C4 C5 C6 . . . . 75.77(16) ?
C18 C4 C5 C6 . . . . -157.57(12) ?
O4 C5 C6 C16 . . . . -142.52(15) ?
C4 C5 C6 C16 . . . . -26.9(2) ?
O4 C5 C6 C7 . . . . 52.12(18) ?
C4 C5 C6 C7 . . . . 167.70(13) ?
C16 C6 C7 C30 . . . . 160.21(13) ?
C5 C6 C7 C30 . . . . -32.0(2) ?
C16 C6 C7 C25 . . . . 33.07(14) ?
C5 C6 C7 C25 . . . . -159.10(13) ?
C16 C6 C7 C8 . . . . -68.36(15) ?
C5 C6 C7 C8 . . . . 99.47(15) ?
C30 C7 C8 C9 . . . . 70.02(16) ?
C25 C7 C8 C9 . . . . -166.47(12) ?
C6 C7 C8 C9 . . . . -64.05(15) ?
C30 C7 C8 C20 . . . . -165.00(12) ?
C25 C7 C8 C20 . . . . -41.49(13) ?
C6 C7 C8 C20 . . . . 60.94(14) ?
C20 C8 C9 O7 . . . . -29.8(2) ?
C7 C8 C9 O7 . . . . 88.44(17) ?
C20 C8 C9 C10 . . . . 150.98(13) ?
C7 C8 C9 C10 . . . . -90.78(15) ?
O7 C9 C10 C29 . . . . -41.71(19) ?
C8 C9 C10 C29 . . . . 137.53(14) ?
O7 C9 C10 C11 . . . . 79.88(17) ?
C8 C9 C10 C11 . . . . -100.88(15) ?
C12 O2 C11 C10 . . . . 140.59(13) ?
C12A O2 C11 C10 . . . . 140.59(13) ?
C12A O2 C11 C28A . . . . 17.45(17) ?
C12 O2 C11 C28 . . . . 17.45(17) ?
C9 C10 C11 O2 . . . . 54.73(16) ?
C29 C10 C11 O2 . . . . 175.61(14) ?
C9 C10 C11 C28A . . . . 172.50(13) ?
C29 C10 C11 C28A . . . . -66.62(18) ?
C9 C10 C11 C28 . . . . 172.50(13) ?
C29 C10 C11 C28 . . . . -66.62(18) ?
C27A C28A C11 O2 . . . . -29.2(3) ?
C27A C28A C11 C10 . . . . -147.9(3) ?
C27 C28 C11 O2 . . . . 7.84(18) ?
C27 C28 C11 C10 . . . . -110.88(17) ?
O1 C3 C14 C15 . . . . 79.43(17) ?
C4 C3 C14 C15 . . . . -38.79(19) ?
C3 C14 C15 O9 . . . . -167.88(13) ?
C3 C14 C15 C16 . . . . 76.50(17) ?
C3 C14 C15 C31 . . . . -51.63(19) ?
C5 C6 C16 C24 . . . . -167.57(13) ?
C7 C6 C16 C24 . . . . -0.29(15) ?
C5 C6 C16 C15 . . . . -3.1(3) ?
C7 C6 C16 C15 . . . . 164.15(14) ?
O9 C15 C16 C6 . . . . -144.12(15) ?
C31 C15 C16 C6 . . . . 96.57(18) ?
C14 C15 C16 C6 . . . . -32.3(2) ?
O9 C15 C16 C24 . . . . 18.51(18) ?
C31 C15 C16 C24 . . . . -100.80(16) ?
C14 C15 C16 C24 . . . . 130.37(13) ?
C5 O4 C17 O5 . . . . -179.42(15) ?
C5 O4 C17 C18 . . . . -0.59(17) ?
O5 C17 C18 C19 . . . . 28.0(2) ?
O4 C17 C18 C19 . . . . -150.73(13) ?
O5 C17 C18 C4 . . . . 155.29(17) ?
O4 C17 C18 C4 . . . . -23.45(16) ?
C3 C4 C18 C17 . . . . 161.40(13) ?
C5 C4 C18 C17 . . . . 36.62(14) ?
C3 C4 C18 C19 . . . . -75.19(17) ?
C5 C4 C18 C19 . . . . 160.03(13) ?
C9 C8 C20 C21 . . . . -102.51(15) ?
C7 C8 C20 C21 . . . . 135.07(12) ?
C9 C8 C20 C24 . . . . 129.72(13) ?
C7 C8 C20 C24 . . . . 7.29(13) ?
C8 C20 C21 O6 . . . . 65.27(16) ?
C24 C20 C21 O6 . . . . -175.06(12) ?
C8 C20 C21 C22 . . . . 178.57(13) ?
C24 C20 C21 C22 . . . . -61.76(17) ?
C8 C20 C21 C23 . . . . -57.02(17) ?
C24 C20 C21 C23 . . . . 62.65(18) ?
C6 C16 C24 C25 . . . . -32.64(14) ?
C15 C16 C24 C25 . . . . 161.20(13) ?
C6 C16 C24 C20 . . . . 73.49(14) ?
C15 C16 C24 C20 . . . . -92.68(15) ?
C21 C20 C24 C16 . . . . 158.72(13) ?
C8 C20 C24 C16 . . . . -74.54(13) ?
C21 C20 C24 C25 . . . . -97.14(15) ?
C8 C20 C24 C25 . . . . 29.60(13) ?
C30 C7 C25 C24 . . . . -179.26(13) ?
C6 C7 C25 C24 . . . . -49.82(12) ?
C8 C7 C25 C24 . . . . 58.20(12) ?
C16 C24 C25 C7 . . . . 50.28(13) ?
C20 C24 C25 C7 . . . . -55.69(13) ?

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
C28^a H32^a O6 2_566 0.99 2.55 3.520(2) 165.8 ?
C27A^b H30A^b O6 2_566 0.99 2.46 3.284(7) 140.0 ?
C28A^b H31A^b O9 1_655 0.99 2.59 3.574(2) 170.2 ?
O6 H6 O2 . 0.84 2.01 2.8352(17) 169.0 ?
O9 H46 O10 3_656 0.84 2.07 2.9069(17) 176.4 ?
O10 H50 O5 . 0.84 1.99 2.8292(18) 176.6 ?
C5 H12 O3 2_556 1.00 2.54 3.3835(18) 141.7 ?
C5 H12 O7 . 1.00 2.53 3.2487(18) 128.3 ?
C14 H42 O3 . 0.99 2.57 3.1102(19) 113.9 ?
C18 H11 O3 2_556 1.00 2.54 3.3976(19) 143.1 ?

