# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_hxhz65
_database_code_depnum_ccdc_archive 'CCDC 2110146'
loop_
_audit_author_name
_audit_author_address
'Yingtong Di'
;kunming institute of botany, CAS
China
;
_audit_update_record             
;
2021-09-16 deposited with the CCDC.	2021-10-20 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         '2(C20 H22 O5), 3(H2 O)'
_chemical_formula_sum            'C40 H50 O13'
_chemical_formula_iupac          ?
_chemical_formula_weight         738.80
_chemical_absolute_configuration ad

_chemical_melting_point          ?

_space_group_crystal_system      tetragonal
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'x+1/2, -y+1/2, -z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'-x, -y, z+1/2'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   10.2285(3)
_cell_length_b                   10.2285(3)
_cell_length_c                   31.7311(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3319.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9883
_cell_measurement_theta_min      4.3225
_cell_measurement_theta_max      72.3480
_cell_measurement_temperature    101.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.360
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1576

_exptl_absorpt_coefficient_mu    0.913
_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  0.67
_exptl_absorpt_correction_T_max  0.73

_exptl_special_details           
;
;

_diffrn_ambient_temperature      101.(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            29917
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_theta_min         4.54
_diffrn_reflns_theta_max         72.34
_diffrn_reflns_theta_full        72.34
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       17

_refine_special_details          
;
;

_reflns_number_total             3278
_reflns_number_gt                3275
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.1702
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.120
_refine_ls_number_reflns         3278
_refine_ls_number_parameters     245
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0977P)²+5.6854P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.357
_refine_diff_density_min         -0.930
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 1290 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.10(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 vV6.2.9'
_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    ?
_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 0.4985(3) 0.8376(3) 0.51196(8) 0.0116(6) Uani d . . . 1 . .
C C1 0.5933(4) 1.0040(4) 0.34764(11) 0.0099(8) Uani d . . . 1 . .
O O2 0.5262(3) 0.6912(3) 0.34418(8) 0.0142(6) Uani d . . . 1 . .
C C2 0.5763(4) 1.1460(4) 0.33545(12) 0.0114(7) Uani d . . . 1 . .
O O3 0.6764(3) 0.9430(3) 0.31799(8) 0.0133(6) Uani d . . . 1 . .
H H22 0.680886 0.989214 0.29616 0.02 Uiso calc U . R 1 . .
C C3 0.5298(4) 1.2345(4) 0.36794(13) 0.0121(8) Uani d . . . 1 . .
H H3 0.514526 1.323785 0.361286 0.015 Uiso calc U . R 1 . .
O O4 0.6073(3) 1.1803(3) 0.29973(9) 0.0164(6) Uani d . . . 1 . .
C C4 0.5084(4) 1.1915(4) 0.40719(12) 0.0101(7) Uani d . . . 1 . .
O O5 0.3073(3) 0.7786(3) 0.53707(9) 0.0190(7) Uani d . . . 1 . .
C C5 0.5257(3) 1.0475(3) 0.41786(11) 0.0070(7) Uani d . . . 1 . .
C C6 0.5450(4) 1.0261(4) 0.46536(11) 0.0092(7) Uani d . . . 1 . .
H H6A 0.4656 1.054617 0.480674 0.011 Uiso calc U . R 1 . .
H H6AB 0.619434 1.079553 0.47537 0.011 Uiso calc U . R 1 . .
O O6 0.0134(6) 0.0134(6) 0 0.067(2) Uani d T P S 1 . .
C C7 0.5717(4) 0.8807(4) 0.47476(11) 0.0095(7) Uani d . . . 1 . .
H H7 0.667202 0.868954 0.480261 0.011 Uiso calc U . R 1 . .
O O7 0.8676(6) 0.9243(7) 0.5141(2) 0.0771(18) Uani d . . . 1 . .
C C8 0.5330(4) 0.7963(4) 0.43726(11) 0.0087(7) Uani d . . . 1 . .
C C10 0.6404(3) 0.9832(4) 0.39366(11) 0.0078(7) Uani d . . . 1 . .
C C11 0.5371(4) 0.7953(4) 0.36171(11) 0.0100(7) Uani d . . . 1 . .
C C12 0.4652(4) 0.9226(4) 0.35368(11) 0.0092(7) Uani d . . . 1 . .
H H12 0.402606 0.922823 0.32946 0.011 Uiso calc U . R 1 . .
C C13 0.4068(3) 0.9656(4) 0.39829(11) 0.0076(7) Uani d . . . 1 . .
C C14 0.3921(4) 0.8395(4) 0.42576(11) 0.0080(7) Uani d . . . 1 . .
H H14 0.352596 0.769814 0.407679 0.01 Uiso calc U . R 1 . .
C C15 0.3061(4) 0.8541(4) 0.46538(12) 0.0118(8) Uani d . . . 1 . .
H H15A 0.275999 0.945991 0.466945 0.014 Uiso calc U . R 1 . .
H H15B 0.227569 0.798715 0.461678 0.014 Uiso calc U . R 1 . .
C C16 0.3686(4) 0.8191(4) 0.50738(11) 0.0114(8) Uani d . . . 1 . .
C C17 0.4597(4) 1.2833(4) 0.44095(13) 0.0150(8) Uani d . . . 1 . .
H H17A 0.380861 1.24686 0.453955 0.023 Uiso calc U . R 1 . .
H H17B 0.439209 1.368354 0.428341 0.023 Uiso calc U . R 1 . .
H H17C 0.527555 1.294425 0.462469 0.023 Uiso calc U . R 1 . .
C C18 0.7760(4) 1.0339(4) 0.40337(12) 0.0108(7) Uani d . . . 1 . .
H H18A 0.799344 1.0112 0.432413 0.016 Uiso calc U . R 1 . .
H H18B 0.777565 1.129151 0.40003 0.016 Uiso calc U . R 1 . .
H H18C 0.839071 0.994226 0.38394 0.016 Uiso calc U . R 1 . .
C C19 0.5417(4) 0.6495(4) 0.44656(11) 0.0114(8) Uani d . . . 1 . .
H H19A 0.520707 0.600065 0.420975 0.017 Uiso calc U . R 1 . .
H H19B 0.479323 0.626821 0.468842 0.017 Uiso calc U . R 1 . .
H H19C 0.630453 0.627742 0.455796 0.017 Uiso calc U . R 1 . .
C C20 0.2779(4) 1.0379(4) 0.39242(12) 0.0114(8) Uani d . . . 1 . .
H H20A 0.208263 0.974858 0.386394 0.017 Uiso calc U . R 1 . .
H H20B 0.285844 1.09937 0.368864 0.017 Uiso calc U . R 1 . .
H H20C 0.25676 1.086083 0.418234 0.017 Uiso calc U . R 1 . .
C C9 0.6232(4) 0.8313(4) 0.39956(11) 0.0085(7) Uani d . . . 1 . .
H H9 0.708235 0.783037 0.400001 0.01 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 C16 . 1.351(5) ?
O1 C7 . 1.465(4) ?
C1 O3 . 1.413(4) ?
C1 C2 . 1.513(5) ?
C1 C10 . 1.552(5) ?
C1 C12 . 1.564(5) ?
O2 C11 . 1.206(5) ?
C2 O4 . 1.228(5) ?
C2 C3 . 1.452(5) ?
O3 H22 . 0.84 ?
C3 C4 . 1.339(5) ?
C3 H3 . 0.95 ?
C4 C17 . 1.509(5) ?
C4 C5 . 1.522(5) ?
O5 C16 . 1.205(5) ?
C5 C6 . 1.536(5) ?
C5 C10 . 1.548(5) ?
C5 C13 . 1.603(5) ?
C6 C7 . 1.542(5) ?
C6 H6A . 0.99 ?
C6 H6AB . 0.99 ?
O6 O7 6_664 1.445(10) ?
O6 O7 8_665 1.445(10) ?
C7 C8 . 1.522(5) ?
C7 H7 . 1.0 ?
O7 O7 7_556 1.213(12) ?
C8 C19 . 1.533(5) ?
C8 C14 . 1.552(5) ?
C8 C9 . 1.553(5) ?
C10 C18 . 1.513(5) ?
C10 C9 . 1.575(5) ?
C11 C12 . 1.517(5) ?
C11 C9 . 1.534(5) ?
C12 C13 . 1.598(5) ?
C12 H12 . 1.0 ?
C13 C20 . 1.523(5) ?
C13 C14 . 1.564(5) ?
C14 C15 . 1.542(5) ?
C14 H14 . 1.0 ?
C15 C16 . 1.521(5) ?
C15 H15A . 0.99 ?
C15 H15B . 0.99 ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C9 H9 . 1.0 ?

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
C16 O1 C7 . . 117.3(3) ?
O3 C1 C2 . . 108.8(3) ?
O3 C1 C10 . . 112.3(3) ?
C2 C1 C10 . . 114.1(3) ?
O3 C1 C12 . . 110.5(3) ?
C2 C1 C12 . . 116.4(3) ?
C10 C1 C12 . . 94.1(3) ?
O4 C2 C3 . . 124.1(4) ?
O4 C2 C1 . . 118.7(3) ?
C3 C2 C1 . . 117.1(3) ?
C1 O3 H22 . . 109.5 ?
C4 C3 C2 . . 120.6(3) ?
C4 C3 H3 . . 119.7 ?
C2 C3 H3 . . 119.7 ?
C3 C4 C17 . . 120.6(3) ?
C3 C4 C5 . . 120.4(3) ?
C17 C4 C5 . . 118.9(3) ?
C4 C5 C6 . . 111.8(3) ?
C4 C5 C10 . . 112.9(3) ?
C6 C5 C10 . . 109.2(3) ?
C4 C5 C13 . . 109.3(3) ?
C6 C5 C13 . . 113.8(3) ?
C10 C5 C13 . . 99.3(3) ?
C5 C6 C7 . . 110.5(3) ?
C5 C6 H6A . . 109.6 ?
C7 C6 H6A . . 109.6 ?
C5 C6 H6AB . . 109.6 ?
C7 C6 H6AB . . 109.6 ?
H6A C6 H6AB . . 108.1 ?
O7 O6 O7 6_664 8_665 49.6(5) ?
O1 C7 C8 . . 109.1(3) ?
O1 C7 C6 . . 110.8(3) ?
C8 C7 C6 . . 110.5(3) ?
O1 C7 H7 . . 108.8 ?
C8 C7 H7 . . 108.8 ?
C6 C7 H7 . . 108.8 ?
O7 O7 O6 7_556 6_665 65.2(3) ?
C7 C8 C19 . . 113.0(3) ?
C7 C8 C14 . . 105.3(3) ?
C19 C8 C14 . . 112.2(3) ?
C7 C8 C9 . . 108.5(3) ?
C19 C8 C9 . . 109.9(3) ?
C14 C8 C9 . . 107.8(3) ?
C18 C10 C5 . . 116.6(3) ?
C18 C10 C1 . . 115.4(3) ?
C5 C10 C1 . . 100.0(3) ?
C18 C10 C9 . . 114.6(3) ?
C5 C10 C9 . . 106.0(3) ?
C1 C10 C9 . . 102.3(3) ?
O2 C11 C12 . . 129.4(3) ?
O2 C11 C9 . . 128.7(4) ?
C12 C11 C9 . . 101.8(3) ?
C11 C12 C1 . . 94.0(3) ?
C11 C12 C13 . . 105.6(3) ?
C1 C12 C13 . . 106.0(3) ?
C11 C12 H12 . . 116.2 ?
C1 C12 H12 . . 116.2 ?
C13 C12 H12 . . 116.2 ?
C20 C13 C14 . . 112.7(3) ?
C20 C13 C12 . . 110.4(3) ?
C14 C13 C12 . . 107.6(3) ?
C20 C13 C5 . . 116.8(3) ?
C14 C13 C5 . . 106.7(3) ?
C12 C13 C5 . . 101.7(3) ?
C15 C14 C8 . . 111.5(3) ?
C15 C14 C13 . . 115.4(3) ?
C8 C14 C13 . . 106.1(3) ?
C15 C14 H14 . . 107.9 ?
C8 C14 H14 . . 107.9 ?
C13 C14 H14 . . 107.9 ?
C16 C15 C14 . . 116.9(3) ?
C16 C15 H15A . . 108.1 ?
C14 C15 H15A . . 108.1 ?
C16 C15 H15B . . 108.1 ?
C14 C15 H15B . . 108.1 ?
H15A C15 H15B . . 107.3 ?
O5 C16 O1 . . 118.4(3) ?
O5 C16 C15 . . 123.2(4) ?
O1 C16 C15 . . 118.3(3) ?
C4 C17 H17A . . 109.5 ?
C4 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C4 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C10 C18 H18A . . 109.5 ?
C10 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C10 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C8 C19 H19A . . 109.5 ?
C8 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C8 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C13 C20 H20A . . 109.5 ?
C13 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C13 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C11 C9 C8 . . 101.9(3) ?
C11 C9 C10 . . 102.0(3) ?
C8 C9 C10 . . 112.7(3) ?
C11 C9 H9 . . 113.1 ?
C8 C9 H9 . . 113.1 ?
C10 C9 H9 . . 113.1 ?

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
O3 C1 C2 O4 . . . . 15.8(5) ?
C10 C1 C2 O4 . . . . 142.0(3) ?
C12 C1 C2 O4 . . . . -109.9(4) ?
O3 C1 C2 C3 . . . . -161.2(3) ?
C10 C1 C2 C3 . . . . -35.0(5) ?
C12 C1 C2 C3 . . . . 73.1(4) ?
O4 C2 C3 C4 . . . . -174.4(4) ?
C1 C2 C3 C4 . . . . 2.5(5) ?
C2 C3 C4 C17 . . . . -179.8(3) ?
C2 C3 C4 C5 . . . . -3.1(6) ?
C3 C4 C5 C6 . . . . 159.6(3) ?
C17 C4 C5 C6 . . . . -23.6(5) ?
C3 C4 C5 C10 . . . . 36.0(5) ?
C17 C4 C5 C10 . . . . -147.2(3) ?
C3 C4 C5 C13 . . . . -73.5(4) ?
C17 C4 C5 C13 . . . . 103.3(4) ?
C4 C5 C6 C7 . . . . -176.1(3) ?
C10 C5 C6 C7 . . . . -50.4(4) ?
C13 C5 C6 C7 . . . . 59.4(4) ?
C16 O1 C7 C8 . . . . -47.4(4) ?
C16 O1 C7 C6 . . . . 74.5(4) ?
C5 C6 C7 O1 . . . . -137.3(3) ?
C5 C6 C7 C8 . . . . -16.3(4) ?
O1 C7 C8 C19 . . . . -51.0(4) ?
C6 C7 C8 C19 . . . . -173.1(3) ?
O1 C7 C8 C14 . . . . 71.7(3) ?
C6 C7 C8 C14 . . . . -50.3(4) ?
O1 C7 C8 C9 . . . . -173.1(3) ?
C6 C7 C8 C9 . . . . 64.8(4) ?
C4 C5 C10 C18 . . . . 64.6(4) ?
C6 C5 C10 C18 . . . . -60.5(4) ?
C13 C5 C10 C18 . . . . -179.8(3) ?
C4 C5 C10 C1 . . . . -60.6(4) ?
C6 C5 C10 C1 . . . . 174.4(3) ?
C13 C5 C10 C1 . . . . 55.1(3) ?
C4 C5 C10 C9 . . . . -166.5(3) ?
C6 C5 C10 C9 . . . . 68.4(4) ?
C13 C5 C10 C9 . . . . -50.9(3) ?
O3 C1 C10 C18 . . . . 59.2(4) ?
C2 C1 C10 C18 . . . . -65.2(4) ?
C12 C1 C10 C18 . . . . 173.4(3) ?
O3 C1 C10 C5 . . . . -174.8(3) ?
C2 C1 C10 C5 . . . . 60.8(4) ?
C12 C1 C10 C5 . . . . -60.6(3) ?
O3 C1 C10 C9 . . . . -65.8(3) ?
C2 C1 C10 C9 . . . . 169.8(3) ?
C12 C1 C10 C9 . . . . 48.3(3) ?
O2 C11 C12 C1 . . . . -125.4(4) ?
C9 C11 C12 C1 . . . . 57.3(3) ?
O2 C11 C12 C13 . . . . 126.8(4) ?
C9 C11 C12 C13 . . . . -50.5(3) ?
O3 C1 C12 C11 . . . . 51.3(3) ?
C2 C1 C12 C11 . . . . 176.2(3) ?
C10 C1 C12 C11 . . . . -64.3(3) ?
O3 C1 C12 C13 . . . . 158.8(3) ?
C2 C1 C12 C13 . . . . -76.4(4) ?
C10 C1 C12 C13 . . . . 43.1(3) ?
C11 C12 C13 C20 . . . . -147.8(3) ?
C1 C12 C13 C20 . . . . 113.3(3) ?
C11 C12 C13 C14 . . . . -24.4(4) ?
C1 C12 C13 C14 . . . . -123.4(3) ?
C11 C12 C13 C5 . . . . 87.6(3) ?
C1 C12 C13 C5 . . . . -11.4(3) ?
C4 C5 C13 C20 . . . . -27.4(4) ?
C6 C5 C13 C20 . . . . 98.3(4) ?
C10 C5 C13 C20 . . . . -145.8(3) ?
C4 C5 C13 C14 . . . . -154.5(3) ?
C6 C5 C13 C14 . . . . -28.7(4) ?
C10 C5 C13 C14 . . . . 87.1(3) ?
C4 C5 C13 C12 . . . . 92.8(3) ?
C6 C5 C13 C12 . . . . -141.4(3) ?
C10 C5 C13 C12 . . . . -25.5(3) ?
C7 C8 C14 C15 . . . . -44.4(4) ?
C19 C8 C14 C15 . . . . 78.8(4) ?
C9 C8 C14 C15 . . . . -160.1(3) ?
C7 C8 C14 C13 . . . . 82.0(3) ?
C19 C8 C14 C13 . . . . -154.8(3) ?
C9 C8 C14 C13 . . . . -33.7(4) ?
C20 C13 C14 C15 . . . . -43.3(4) ?
C12 C13 C14 C15 . . . . -165.3(3) ?
C5 C13 C14 C15 . . . . 86.2(4) ?
C20 C13 C14 C8 . . . . -167.2(3) ?
C12 C13 C14 C8 . . . . 70.8(3) ?
C5 C13 C14 C8 . . . . -37.8(4) ?
C8 C14 C15 C16 . . . . -2.7(5) ?
C13 C14 C15 C16 . . . . -123.8(4) ?
C7 O1 C16 O5 . . . . 177.0(3) ?
C7 O1 C16 C15 . . . . -4.7(5) ?
C14 C15 C16 O5 . . . . -151.1(4) ?
C14 C15 C16 O1 . . . . 30.7(5) ?
O2 C11 C9 C8 . . . . -87.5(5) ?
C12 C11 C9 C8 . . . . 89.8(3) ?
O2 C11 C9 C10 . . . . 155.9(4) ?
C12 C11 C9 C10 . . . . -26.8(3) ?
C7 C8 C9 C11 . . . . -153.6(3) ?
C19 C8 C9 C11 . . . . 82.4(3) ?
C14 C8 C9 C11 . . . . -40.1(4) ?
C7 C8 C9 C10 . . . . -45.1(4) ?
C19 C8 C9 C10 . . . . -169.0(3) ?
C14 C8 C9 C10 . . . . 68.4(4) ?
C18 C10 C9 C11 . . . . -140.0(3) ?
C5 C10 C9 C11 . . . . 89.9(3) ?
C1 C10 C9 C11 . . . . -14.4(3) ?
C18 C10 C9 C8 . . . . 111.4(3) ?
C5 C10 C9 C8 . . . . -18.6(4) ?
C1 C10 C9 C8 . . . . -123.0(3) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3 H22 O4 . 0.84 2.10 2.594(4) 117.4 ?
C7 H7 O7 . 1.00 2.38 3.304(8) 153.0 ?
C7 H7 O7 7_556 1.00 2.64 3.627(8) 171.0 ?
C12 H12 O1 3_464 1.00 2.38 3.290(4) 150.5 ?

