# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_zyh_wjc4e1a
_database_code_depnum_ccdc_archive 'CCDC 2310824'
loop_
_audit_author_name
_audit_author_address
'Jiang-Chun Wei'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2023-11-28 deposited with the CCDC.	2024-04-29 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C29 H30 O8'
_chemical_formula_sum            'C29 H30 O8'
_chemical_formula_iupac          ?
_chemical_formula_weight         506.53

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   13.5043(4)
_cell_length_b                   14.0510(4)
_cell_length_c                   26.6409(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5055.1(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9846
_cell_measurement_theta_min      3.3178
_cell_measurement_theta_max      68.2306
_cell_measurement_temperature    150.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2144

_exptl_absorpt_coefficient_mu    0.801
_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  0.71
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150.(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            27819
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_theta_min         4.66
_diffrn_reflns_theta_max         68.22
_diffrn_reflns_theta_full        68.22
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       32

_refine_special_details          
;
;

_reflns_number_total             4615
_reflns_number_gt                3916
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1249
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_refine_ls_number_reflns         4615
_refine_ls_number_parameters     342
_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)+(0.0740P)²+0.7816P] where P=(Fo²+2Fc²)/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         0.438
_refine_diff_density_min         -0.326
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.00163(14)

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  ?

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 0.52637(8) 0.48700(8) 0.64950(4) 0.0256(3) Uani d . . . 1 . .
O O2 0.56712(9) 0.02892(8) 0.43675(5) 0.0342(3) Uani d . . . 1 . .
H H30 0.513389 0.045122 0.423355 0.051 Uiso calc U . R 1 . .
O O3 0.50979(8) 0.29321(7) 0.64291(4) 0.0234(2) Uani d . . . 1 . .
O O4 0.65573(10) 0.45652(10) 0.72335(5) 0.0400(3) Uani d . . . 1 . .
O O5 0.75399(8) 0.31683(7) 0.58841(4) 0.0229(2) Uani d . . . 1 . .
O O6 0.88240(8) 0.40188(8) 0.61170(5) 0.0314(3) Uani d . . . 1 . .
O O7 0.60704(8) 0.62262(8) 0.63109(4) 0.0289(3) Uani d . . . 1 . .
O O8 0.53123(8) 0.37863(7) 0.56897(4) 0.0240(2) Uani d . . . 1 . .
C C1 0.25771(13) 0.72226(14) 0.66932(7) 0.0370(4) Uani d . . . 1 . .
H H1 0.196665 0.75417 0.674884 0.044 Uiso calc U . R 1 . .
C C2 0.26636(13) 0.62612(14) 0.68096(7) 0.0359(4) Uani d . . . 1 . .
H H18 0.211816 0.59279 0.695039 0.043 Uiso calc U . R 1 . .
C C3 0.35510(12) 0.57895(12) 0.67194(6) 0.0294(3) Uani d . . . 1 . .
H H21 0.360844 0.512886 0.678935 0.035 Uiso calc U . R 1 . .
C C4 0.43537(11) 0.62891(11) 0.65264(6) 0.0240(3) Uani d . . . 1 . .
C C5 0.53194(11) 0.58200(10) 0.64319(5) 0.0220(3) Uani d . . . 1 . .
C C6 0.61316(11) 0.43466(10) 0.63732(6) 0.0239(3) Uani d . . . 1 . .
H H12 0.652391 0.4722 0.612392 0.029 Uiso calc U . R 1 . .
C C7 0.57692(11) 0.34220(10) 0.61157(6) 0.0216(3) Uani d . . . 1 . .
C C8 0.66049(10) 0.26920(10) 0.60088(6) 0.0206(3) Uani d . . . 1 . .
C C9 0.63519(11) 0.20939(10) 0.55531(5) 0.0212(3) Uani d . . . 1 . .
C C10 0.69409(11) 0.13000(10) 0.54382(6) 0.0223(3) Uani d . . . 1 . .
H H5 0.7508 0.117564 0.563878 0.027 Uiso calc U . R 1 . .
C C11 0.67278(11) 0.06904(10) 0.50438(6) 0.0236(3) Uani d . . . 1 . .
C C12 0.73516(12) -0.01693(11) 0.49211(7) 0.0302(4) Uani d . . . 1 . .
H H4 0.789859 -0.021632 0.516164 0.045 Uiso calc U . R 1 . .
H H3 0.761897 -0.010596 0.45808 0.045 Uiso calc U . R 1 . .
H H2 0.69426 -0.074414 0.494136 0.045 Uiso calc U . R 1 . .
C C13 0.58785(12) 0.08883(11) 0.47583(6) 0.0253(3) Uani d . . . 1 . .
C C14 0.52903(12) 0.16622(11) 0.48664(6) 0.0250(3) Uani d . . . 1 . .
H H29 0.471413 0.177567 0.467069 0.03 Uiso calc U . R 1 . .
C C15 0.55235(11) 0.22822(10) 0.52571(6) 0.0225(3) Uani d . . . 1 . .
C C16 0.66532(11) 0.21119(10) 0.65009(5) 0.0219(3) Uani d . . . 1 . .
H H28 0.686348 0.144779 0.641809 0.026 Uiso calc U . R 1 . .
C C17 0.55443(11) 0.20920(11) 0.66620(6) 0.0239(3) Uani d . . . 1 . .
C C18 0.50294(12) 0.12095(11) 0.64512(6) 0.0281(3) Uani d . . . 1 . .
H H8 0.431156 0.127382 0.649306 0.042 Uiso calc U . R 1 . .
H H7 0.526005 0.064364 0.66317 0.042 Uiso calc U . R 1 . .
H H6 0.518656 0.114518 0.609366 0.042 Uiso calc U . R 1 . .
C C19 0.53486(13) 0.21667(14) 0.72217(6) 0.0330(4) Uani d . . . 1 . .
H H10 0.560271 0.277543 0.73468 0.049 Uiso calc U . R 1 . .
H H9 0.568235 0.164289 0.739599 0.049 Uiso calc U . R 1 . .
H H11 0.463427 0.212998 0.728374 0.049 Uiso calc U . R 1 . .
C C20 0.67623(12) 0.42022(11) 0.68385(6) 0.0265(3) Uani d . . . 1 . .
C C21 0.76902(12) 0.35831(11) 0.67761(6) 0.0259(3) Uani d . . . 1 . .
C C22 0.73958(12) 0.25316(11) 0.68786(6) 0.0253(3) Uani d . . . 1 . .
H H14 0.800302 0.213684 0.687512 0.03 Uiso calc U . R 1 . .
H H13 0.710633 0.248921 0.721924 0.03 Uiso calc U . R 1 . .
C C23 0.84880(13) 0.39063(13) 0.71452(7) 0.0340(4) Uani d . . . 1 . .
H H15 0.908868 0.352689 0.709443 0.051 Uiso calc U . R 1 . .
H H17 0.824936 0.381917 0.74895 0.051 Uiso calc U . R 1 . .
H H16 0.863785 0.458014 0.708827 0.051 Uiso calc U . R 1 . .
C C24 0.80698(11) 0.36222(10) 0.62389(6) 0.0245(3) Uani d . . . 1 . .
C C25 0.33723(14) 0.77168(13) 0.64971(7) 0.0365(4) Uani d . . . 1 . .
H H20 0.330716 0.837262 0.641702 0.044 Uiso calc U . R 1 . .
C C26 0.42651(13) 0.72549(12) 0.64173(6) 0.0298(3) Uani d . . . 1 . .
H H19 0.481621 0.759654 0.628833 0.036 Uiso calc U . R 1 . .
C C27 0.48622(11) 0.31373(10) 0.53353(6) 0.0238(3) Uani d . . . 1 . .
C C28 0.38169(12) 0.28599(12) 0.55066(7) 0.0299(4) Uani d . . . 1 . .
H H23 0.386182 0.242704 0.579414 0.045 Uiso calc U . R 1 . .
H H22 0.346937 0.254215 0.523059 0.045 Uiso calc U . R 1 . .
H H24 0.345181 0.343336 0.560453 0.045 Uiso calc U . R 1 . .
C C29 0.48053(13) 0.37250(12) 0.48545(6) 0.0304(4) Uani d . . . 1 . .
H H25 0.443626 0.431277 0.491954 0.046 Uiso calc U . R 1 . .
H H26 0.446688 0.335665 0.459349 0.046 Uiso calc U . R 1 . .
H H27 0.547621 0.388307 0.47418 0.046 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 C5 . 1.3475(19) ?
O1 C6 . 1.4211(18) ?
O2 C13 . 1.3679(19) ?
O2 H30 . 0.84 ?
O3 C7 . 1.4117(18) ?
O3 C17 . 1.4634(17) ?
O4 C20 . 1.202(2) ?
O5 C24 . 1.3463(18) ?
O5 C8 . 1.4670(17) ?
O6 C24 . 1.206(2) ?
O7 C5 . 1.2076(19) ?
O8 C7 . 1.3895(18) ?
O8 C27 . 1.4465(18) ?
C1 C25 . 1.381(3) ?
C1 C2 . 1.391(3) ?
C1 H1 . 0.95 ?
C2 C3 . 1.390(2) ?
C2 H18 . 0.95 ?
C3 C4 . 1.390(2) ?
C3 H21 . 0.95 ?
C4 C26 . 1.393(2) ?
C4 C5 . 1.483(2) ?
C6 C20 . 1.518(2) ?
C6 C7 . 1.549(2) ?
C6 H12 . 1.0 ?
C7 C8 . 1.551(2) ?
C8 C9 . 1.5156(19) ?
C8 C16 . 1.545(2) ?
C9 C15 . 1.394(2) ?
C9 C10 . 1.404(2) ?
C10 C11 . 1.386(2) ?
C10 H5 . 0.95 ?
C11 C13 . 1.404(2) ?
C11 C12 . 1.509(2) ?
C12 H4 . 0.98 ?
C12 H3 . 0.98 ?
C12 H2 . 0.98 ?
C13 C14 . 1.377(2) ?
C14 C15 . 1.393(2) ?
C14 H29 . 0.95 ?
C15 C27 . 1.512(2) ?
C16 C22 . 1.538(2) ?
C16 C17 . 1.558(2) ?
C16 H28 . 1.0 ?
C17 C19 . 1.518(2) ?
C17 C18 . 1.529(2) ?
C18 H8 . 0.98 ?
C18 H7 . 0.98 ?
C18 H6 . 0.98 ?
C19 H10 . 0.98 ?
C19 H9 . 0.98 ?
C19 H11 . 0.98 ?
C20 C21 . 1.534(2) ?
C21 C24 . 1.521(2) ?
C21 C23 . 1.528(2) ?
C21 C22 . 1.554(2) ?
C22 H14 . 0.99 ?
C22 H13 . 0.99 ?
C23 H15 . 0.98 ?
C23 H17 . 0.98 ?
C23 H16 . 0.98 ?
C25 C26 . 1.386(2) ?
C25 H20 . 0.95 ?
C26 H19 . 0.95 ?
C27 C29 . 1.526(2) ?
C27 C28 . 1.534(2) ?
C28 H23 . 0.98 ?
C28 H22 . 0.98 ?
C28 H24 . 0.98 ?
C29 H25 . 0.98 ?
C29 H26 . 0.98 ?
C29 H27 . 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
C5 O1 C6 . . 115.98(12) ?
C13 O2 H30 . . 109.5 ?
C7 O3 C17 . . 112.31(11) ?
C24 O5 C8 . . 120.97(12) ?
C7 O8 C27 . . 119.17(11) ?
C25 C1 C2 . . 120.47(16) ?
C25 C1 H1 . . 119.8 ?
C2 C1 H1 . . 119.8 ?
C3 C2 C1 . . 119.79(17) ?
C3 C2 H18 . . 120.1 ?
C1 C2 H18 . . 120.1 ?
C4 C3 C2 . . 119.70(16) ?
C4 C3 H21 . . 120.2 ?
C2 C3 H21 . . 120.2 ?
C3 C4 C26 . . 120.14(15) ?
C3 C4 C5 . . 121.61(14) ?
C26 C4 C5 . . 118.24(14) ?
O7 C5 O1 . . 123.26(14) ?
O7 C5 C4 . . 125.02(14) ?
O1 C5 C4 . . 111.72(12) ?
O1 C6 C20 . . 110.21(12) ?
O1 C6 C7 . . 105.94(12) ?
C20 C6 C7 . . 115.28(12) ?
O1 C6 H12 . . 108.4 ?
C20 C6 H12 . . 108.4 ?
C7 C6 H12 . . 108.4 ?
O8 C7 O3 . . 112.19(12) ?
O8 C7 C6 . . 101.13(11) ?
O3 C7 C6 . . 110.48(12) ?
O8 C7 C8 . . 114.62(12) ?
O3 C7 C8 . . 104.68(11) ?
C6 C7 C8 . . 113.96(12) ?
O5 C8 C9 . . 105.41(11) ?
O5 C8 C16 . . 113.35(11) ?
C9 C8 C16 . . 113.37(12) ?
O5 C8 C7 . . 111.48(11) ?
C9 C8 C7 . . 110.46(12) ?
C16 C8 C7 . . 102.92(11) ?
C15 C9 C10 . . 118.83(14) ?
C15 C9 C8 . . 121.93(13) ?
C10 C9 C8 . . 119.17(13) ?
C11 C10 C9 . . 122.59(14) ?
C11 C10 H5 . . 118.7 ?
C9 C10 H5 . . 118.7 ?
C10 C11 C13 . . 117.26(14) ?
C10 C11 C12 . . 122.89(14) ?
C13 C11 C12 . . 119.83(14) ?
C11 C12 H4 . . 109.5 ?
C11 C12 H3 . . 109.5 ?
H4 C12 H3 . . 109.5 ?
C11 C12 H2 . . 109.5 ?
H4 C12 H2 . . 109.5 ?
H3 C12 H2 . . 109.5 ?
O2 C13 C14 . . 121.80(14) ?
O2 C13 C11 . . 117.24(14) ?
C14 C13 C11 . . 120.95(14) ?
C13 C14 C15 . . 121.29(14) ?
C13 C14 H29 . . 119.4 ?
C15 C14 H29 . . 119.4 ?
C14 C15 C9 . . 119.03(14) ?
C14 C15 C27 . . 117.80(13) ?
C9 C15 C27 . . 123.16(13) ?
C22 C16 C8 . . 112.35(12) ?
C22 C16 C17 . . 116.96(12) ?
C8 C16 C17 . . 101.69(11) ?
C22 C16 H28 . . 108.5 ?
C8 C16 H28 . . 108.5 ?
C17 C16 H28 . . 108.5 ?
O3 C17 C19 . . 106.79(12) ?
O3 C17 C18 . . 108.14(12) ?
C19 C17 C18 . . 109.74(13) ?
O3 C17 C16 . . 105.35(11) ?
C19 C17 C16 . . 115.89(13) ?
C18 C17 C16 . . 110.52(12) ?
C17 C18 H8 . . 109.5 ?
C17 C18 H7 . . 109.5 ?
H8 C18 H7 . . 109.5 ?
C17 C18 H6 . . 109.5 ?
H8 C18 H6 . . 109.5 ?
H7 C18 H6 . . 109.5 ?
C17 C19 H10 . . 109.5 ?
C17 C19 H9 . . 109.5 ?
H10 C19 H9 . . 109.5 ?
C17 C19 H11 . . 109.5 ?
H10 C19 H11 . . 109.5 ?
H9 C19 H11 . . 109.5 ?
O4 C20 C6 . . 121.95(14) ?
O4 C20 C21 . . 121.58(15) ?
C6 C20 C21 . . 116.46(13) ?
C24 C21 C23 . . 110.92(13) ?
C24 C21 C20 . . 110.90(13) ?
C23 C21 C20 . . 109.74(13) ?
C24 C21 C22 . . 106.60(12) ?
C23 C21 C22 . . 110.49(13) ?
C20 C21 C22 . . 108.12(12) ?
C16 C22 C21 . . 114.61(12) ?
C16 C22 H14 . . 108.6 ?
C21 C22 H14 . . 108.6 ?
C16 C22 H13 . . 108.6 ?
C21 C22 H13 . . 108.6 ?
H14 C22 H13 . . 107.6 ?
C21 C23 H15 . . 109.5 ?
C21 C23 H17 . . 109.5 ?
H15 C23 H17 . . 109.5 ?
C21 C23 H16 . . 109.5 ?
H15 C23 H16 . . 109.5 ?
H17 C23 H16 . . 109.5 ?
O6 C24 O5 . . 118.62(14) ?
O6 C24 C21 . . 123.70(14) ?
O5 C24 C21 . . 117.67(13) ?
C1 C25 C26 . . 119.94(17) ?
C1 C25 H20 . . 120.0 ?
C26 C25 H20 . . 120.0 ?
C25 C26 C4 . . 119.94(16) ?
C25 C26 H19 . . 120.0 ?
C4 C26 H19 . . 120.0 ?
O8 C27 C15 . . 110.05(12) ?
O8 C27 C29 . . 103.17(12) ?
C15 C27 C29 . . 110.13(13) ?
O8 C27 C28 . . 110.66(13) ?
C15 C27 C28 . . 112.51(12) ?
C29 C27 C28 . . 109.93(13) ?
C27 C28 H23 . . 109.5 ?
C27 C28 H22 . . 109.5 ?
H23 C28 H22 . . 109.5 ?
C27 C28 H24 . . 109.5 ?
H23 C28 H24 . . 109.5 ?
H22 C28 H24 . . 109.5 ?
C27 C29 H25 . . 109.5 ?
C27 C29 H26 . . 109.5 ?
H25 C29 H26 . . 109.5 ?
C27 C29 H27 . . 109.5 ?
H25 C29 H27 . . 109.5 ?
H26 C29 H27 . . 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
C25 C1 C2 C3 . . . . -1.2(3) ?
C1 C2 C3 C4 . . . . 1.8(3) ?
C2 C3 C4 C26 . . . . -0.9(2) ?
C2 C3 C4 C5 . . . . 178.98(15) ?
C6 O1 C5 O7 . . . . -4.6(2) ?
C6 O1 C5 C4 . . . . 175.05(12) ?
C3 C4 C5 O7 . . . . -172.58(15) ?
C26 C4 C5 O7 . . . . 7.3(2) ?
C3 C4 C5 O1 . . . . 7.7(2) ?
C26 C4 C5 O1 . . . . -172.38(14) ?
C5 O1 C6 C20 . . . . 93.51(15) ?
C5 O1 C6 C7 . . . . -141.15(13) ?
C27 O8 C7 O3 . . . . -62.34(16) ?
C27 O8 C7 C6 . . . . 179.92(12) ?
C27 O8 C7 C8 . . . . 56.86(17) ?
C17 O3 C7 O8 . . . . 142.87(12) ?
C17 O3 C7 C6 . . . . -105.11(13) ?
C17 O3 C7 C8 . . . . 17.98(15) ?
O1 C6 C7 O8 . . . . 63.34(14) ?
C20 C6 C7 O8 . . . . -174.50(12) ?
O1 C6 C7 O3 . . . . -55.64(15) ?
C20 C6 C7 O3 . . . . 66.52(16) ?
O1 C6 C7 C8 . . . . -173.15(12) ?
C20 C6 C7 C8 . . . . -50.99(17) ?
C24 O5 C8 C9 . . . . -167.91(12) ?
C24 O5 C8 C16 . . . . -43.36(17) ?
C24 O5 C8 C7 . . . . 72.21(16) ?
O8 C7 C8 O5 . . . . 81.61(15) ?
O3 C7 C8 O5 . . . . -155.05(11) ?
C6 C7 C8 O5 . . . . -34.24(16) ?
O8 C7 C8 C9 . . . . -35.23(17) ?
O3 C7 C8 C9 . . . . 88.11(13) ?
C6 C7 C8 C9 . . . . -151.08(13) ?
O8 C7 C8 C16 . . . . -156.56(12) ?
O3 C7 C8 C16 . . . . -33.23(14) ?
C6 C7 C8 C16 . . . . 87.59(14) ?
O5 C8 C9 C15 . . . . -114.21(14) ?
C16 C8 C9 C15 . . . . 121.25(15) ?
C7 C8 C9 C15 . . . . 6.34(19) ?
O5 C8 C9 C10 . . . . 68.83(16) ?
C16 C8 C9 C10 . . . . -55.72(18) ?
C7 C8 C9 C10 . . . . -170.63(12) ?
C15 C9 C10 C11 . . . . -0.5(2) ?
C8 C9 C10 C11 . . . . 176.58(13) ?
C9 C10 C11 C13 . . . . -0.7(2) ?
C9 C10 C11 C12 . . . . -179.39(14) ?
C10 C11 C13 O2 . . . . 179.69(13) ?
C12 C11 C13 O2 . . . . -1.6(2) ?
C10 C11 C13 C14 . . . . 0.5(2) ?
C12 C11 C13 C14 . . . . 179.22(14) ?
O2 C13 C14 C15 . . . . -178.26(14) ?
C11 C13 C14 C15 . . . . 0.9(2) ?
C13 C14 C15 C9 . . . . -2.1(2) ?
C13 C14 C15 C27 . . . . 177.39(14) ?
C10 C9 C15 C14 . . . . 1.8(2) ?
C8 C9 C15 C14 . . . . -175.13(13) ?
C10 C9 C15 C27 . . . . -177.60(13) ?
C8 C9 C15 C27 . . . . 5.4(2) ?
O5 C8 C16 C22 . . . . 29.55(16) ?
C9 C8 C16 C22 . . . . 149.67(12) ?
C7 C8 C16 C22 . . . . -91.00(14) ?
O5 C8 C16 C17 . . . . 155.40(11) ?
C9 C8 C16 C17 . . . . -84.48(14) ?
C7 C8 C16 C17 . . . . 34.85(13) ?
C7 O3 C17 C19 . . . . 128.35(13) ?
C7 O3 C17 C18 . . . . -113.62(13) ?
C7 O3 C17 C16 . . . . 4.58(15) ?
C22 C16 C17 O3 . . . . 97.79(14) ?
C8 C16 C17 O3 . . . . -24.95(14) ?
C22 C16 C17 C19 . . . . -20.00(19) ?
C8 C16 C17 C19 . . . . -142.74(13) ?
C22 C16 C17 C18 . . . . -145.63(13) ?
C8 C16 C17 C18 . . . . 91.63(14) ?
O1 C6 C20 O4 . . . . -5.6(2) ?
C7 C6 C20 O4 . . . . -125.48(17) ?
O1 C6 C20 C21 . . . . 175.57(12) ?
C7 C6 C20 C21 . . . . 55.73(18) ?
O4 C20 C21 C24 . . . . -151.48(16) ?
C6 C20 C21 C24 . . . . 27.31(18) ?
O4 C20 C21 C23 . . . . -28.6(2) ?
C6 C20 C21 C23 . . . . 150.20(14) ?
O4 C20 C21 C22 . . . . 91.98(18) ?
C6 C20 C21 C22 . . . . -89.22(16) ?
C8 C16 C22 C21 . . . . 18.37(18) ?
C17 C16 C22 C21 . . . . -98.69(15) ?
C24 C21 C22 C16 . . . . -54.92(16) ?
C23 C21 C22 C16 . . . . -175.52(13) ?
C20 C21 C22 C16 . . . . 64.37(16) ?
C8 O5 C24 O6 . . . . -178.61(13) ?
C8 O5 C24 C21 . . . . 2.83(19) ?
C23 C21 C24 O6 . . . . -12.7(2) ?
C20 C21 C24 O6 . . . . 109.48(17) ?
C22 C21 C24 O6 . . . . -133.05(15) ?
C23 C21 C24 O5 . . . . 165.75(13) ?
C20 C21 C24 O5 . . . . -72.04(16) ?
C22 C21 C24 O5 . . . . 45.43(17) ?
C2 C1 C25 C26 . . . . -0.3(3) ?
C1 C25 C26 C4 . . . . 1.2(3) ?
C3 C4 C26 C25 . . . . -0.6(2) ?
C5 C4 C26 C25 . . . . 179.54(15) ?
C7 O8 C27 C15 . . . . -41.99(17) ?
C7 O8 C27 C29 . . . . -159.49(13) ?
C7 O8 C27 C28 . . . . 82.97(15) ?
C14 C15 C27 O8 . . . . -169.40(13) ?
C9 C15 C27 O8 . . . . 10.1(2) ?
C14 C15 C27 C29 . . . . -56.31(18) ?
C9 C15 C27 C29 . . . . 123.14(16) ?
C14 C15 C27 C28 . . . . 66.70(18) ?
C9 C15 C27 C28 . . . . -113.84(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
O2 H30 O6 2_456 0.84 2.13 2.9721(17) 175.0 ?
C18 H6 O2 5_656 0.98 2.63 3.176(2) 115.4 ?
C28 H23 O3 . 0.98 2.48 3.007(2) 113.4 ?
C29 H26 O7 5_666 0.98 2.58 3.323(2) 132.3 ?



