# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_xshe3
_database_code_depnum_ccdc_archive 'CCDC 2039968'
loop_
_audit_author_name
_audit_author_address
shiqiangqiang
;Yunnan University
China
;
_audit_update_record             
;
2020-10-22 deposited with the CCDC.	2021-04-07 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C31 H38 O7, C H4 O'
_chemical_formula_sum            'C32 H42 O8'
_chemical_formula_iupac          ?
_chemical_formula_weight         554.65
_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.1554(2)
_cell_length_b                   18.3869(4)
_cell_length_c                   19.8665(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2979.03(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9960
_cell_measurement_theta_min      3.2750
_cell_measurement_theta_max      72.2612
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'translucent light colourless'
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.480
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1192

_exptl_absorpt_coefficient_mu    0.717
_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  0.64
_exptl_absorpt_correction_T_max  0.72

_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            33939
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_theta_min         3.27
_diffrn_reflns_theta_max         72.32
_diffrn_reflns_theta_full        72.32
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24

_refine_special_details          
;
;

_reflns_number_total             5864
_reflns_number_gt                5825
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0902
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_refine_ls_number_reflns         5864
_refine_ls_number_parameters     369
_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)+(0.0515P)²+0.8105P] 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         0.253
_refine_diff_density_min         -0.460
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 2495 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(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    '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 0.44842(16) 0.52650(7) 0.38020(7) 0.0154(3) Uani d . . . 1 . .
C C1 0.5273(3) 0.53804(12) 0.21110(11) 0.0271(5) Uani d . . . 1 . .
H H1A 0.52615 0.573493 0.176311 0.033 Uiso calc U . R 1 . .
H H1B 0.620945 0.533099 0.239144 0.033 Uiso calc U . R 1 . .
O O2 0.36257(16) 0.37098(7) 0.40013(6) 0.0144(3) Uani d . . . 1 . .
C C2 0.2465(3) 0.50205(10) 0.17650(10) 0.0209(4) Uani d . . . 1 . .
H H2 0.248328 0.547732 0.149199 0.025 Uiso calc U . R 1 . .
O O5 0.71932(19) 0.19135(8) 0.35716(8) 0.0259(3) Uani d . . . 1 . .
C C5 0.2327(3) 0.43299(11) 0.13065(10) 0.0219(4) Uani d . . . 1 . .
O O4 0.61246(17) 0.61991(8) 0.40952(8) 0.0222(3) Uani d . . . 1 . .
C C4 0.3980(3) 0.49546(10) 0.22050(10) 0.0187(4) Uani d . . . 1 . .
O O3 0.62394(16) 0.27117(7) 0.28081(7) 0.0167(3) Uani d . . . 1 . .
C C3 0.0900(3) 0.49662(11) 0.21913(11) 0.0222(4) Uani d . . . 1 . .
H H3A 0.104267 0.521282 0.263041 0.027 Uiso calc U . R 1 . .
H H3AB -0.004658 0.518469 0.195376 0.027 Uiso calc U . R 1 . .
O O6 -0.03444(18) 0.38627(8) 0.26436(8) 0.0271(3) Uani d . . . 1 . .
C C6 0.3858(3) 0.41892(13) 0.08828(11) 0.0293(5) Uani d . . . 1 . .
H H6A 0.379699 0.370123 0.068592 0.044 Uiso calc U . R 1 . .
H H6B 0.483434 0.422453 0.11686 0.044 Uiso calc U . R 1 . .
H H6C 0.392516 0.45515 0.052205 0.044 Uiso calc U . R 1 . .
O O7 0.3871(2) 0.27197(8) 0.46717(8) 0.0253(3) Uani d . . . 1 . .
C C7 0.0863(3) 0.43824(12) 0.08219(11) 0.0303(5) Uani d . . . 1 . .
H H7A 0.098209 0.481607 0.053927 0.045 Uiso calc U . R 1 . .
H H7B -0.015568 0.441644 0.108144 0.045 Uiso calc U . R 1 . .
H H7C 0.08301 0.394832 0.053606 0.045 Uiso calc U . R 1 . .
C C8 0.1962(2) 0.37579(10) 0.18583(10) 0.0180(4) Uani d . . . 1 . .
H H8 0.153067 0.329525 0.166164 0.022 Uiso calc U . R 1 . .
O O8 0.9957(3) 0.11374(11) 0.40978(12) 0.0507(5) Uani d . . . 1 . .
H H8A 0.910247 0.135368 0.397286 0.076 Uiso calc U . R 1 . .
C C9 0.3496(2) 0.36215(9) 0.23046(9) 0.0149(4) Uani d . . . 1 . .
H H9 0.443926 0.353659 0.199281 0.018 Uiso calc U . R 1 . .
C C12 0.3158(3) 0.22457(10) 0.23221(10) 0.0193(4) Uani d . . . 1 . .
H H12A 0.211897 0.226194 0.207468 0.029 Uiso calc U . R 1 . .
H H12B 0.317065 0.181843 0.261692 0.029 Uiso calc U . R 1 . .
H H12C 0.407052 0.221521 0.200244 0.029 Uiso calc U . R 1 . .
C C11 0.3335(2) 0.29362(9) 0.27478(9) 0.0152(4) Uani d . . . 1 . .
H H11 0.232481 0.298854 0.302875 0.018 Uiso calc U . R 1 . .
C C10 0.3883(2) 0.43305(10) 0.27061(9) 0.0150(4) Uani d . . . 1 . .
H H10 0.292397 0.442784 0.300653 0.018 Uiso calc U . R 1 . .
C C14 0.5127(2) 0.35489(10) 0.36231(9) 0.0143(4) Uani d . . . 1 . .
C C15 0.5370(2) 0.42105(9) 0.31584(9) 0.0137(4) Uani d . . . 1 . .
H H15 0.632509 0.410127 0.285915 0.016 Uiso calc U . R 1 . .
C C16 0.7322(2) 0.22174(10) 0.30357(10) 0.0167(4) Uani d . . . 1 . .
C C17 0.8680(3) 0.21059(11) 0.25433(11) 0.0226(4) Uani d . . . 1 . .
H H17A 0.821819 0.198518 0.210176 0.034 Uiso calc U . R 1 . .
H H17B 0.938282 0.170681 0.26967 0.034 Uiso calc U . R 1 . .
H H17C 0.932946 0.255261 0.250796 0.034 Uiso calc U . R 1 . .
C C18 0.6615(2) 0.36124(10) 0.40853(10) 0.0174(4) Uani d . . . 1 . .
H H18A 0.764116 0.348942 0.384442 0.021 Uiso calc U . R 1 . .
H H18B 0.65044 0.329372 0.448439 0.021 Uiso calc U . R 1 . .
C C19 0.6572(2) 0.44245(10) 0.42852(10) 0.0171(4) Uani d . . . 1 . .
H H19 0.574892 0.448498 0.465392 0.021 Uiso calc U . R 1 . .
C C20 0.5911(2) 0.48177(10) 0.36493(10) 0.0157(4) Uani d . . . 1 . .
H H20 0.679299 0.512084 0.344086 0.019 Uiso calc U . R 1 . .
C C21 0.8210(3) 0.47149(12) 0.45357(12) 0.0272(5) Uani d . . . 1 . .
H H21A 0.902281 0.468463 0.417334 0.041 Uiso calc U . R 1 . .
H H21B 0.858005 0.442391 0.49201 0.041 Uiso calc U . R 1 . .
H H21C 0.808242 0.522305 0.467489 0.041 Uiso calc U . R 1 . .
C C22 0.3163(2) 0.32677(11) 0.45134(9) 0.0177(4) Uani d . . . 1 . .
C C23 0.1631(3) 0.35564(12) 0.48335(11) 0.0247(4) Uani d . . . 1 . .
H H23A 0.070481 0.348974 0.452542 0.037 Uiso calc U . R 1 . .
H H23B 0.176861 0.407526 0.493104 0.037 Uiso calc U . R 1 . .
H H23C 0.141878 0.32928 0.525328 0.037 Uiso calc U . R 1 . .
C C24 0.4773(2) 0.59484(10) 0.40021(9) 0.0154(4) Uani d . . . 1 . .
C C25 0.3219(2) 0.63689(10) 0.40940(9) 0.0163(4) Uani d . . . 1 . .
C C26 0.1682(2) 0.60508(11) 0.40225(9) 0.0180(4) Uani d . . . 1 . .
H H26 0.159316 0.554921 0.391384 0.022 Uiso calc U . R 1 . .
C C27 0.0271(3) 0.64678(12) 0.41101(10) 0.0225(4) Uani d . . . 1 . .
H H27 -0.078087 0.625373 0.405562 0.027 Uiso calc U . R 1 . .
C C28 0.0413(3) 0.71993(12) 0.42779(10) 0.0254(5) Uani d . . . 1 . .
H H28 -0.054757 0.748319 0.434248 0.03 Uiso calc U . R 1 . .
C C29 0.1938(3) 0.75171(12) 0.43515(11) 0.0278(5) Uani d . . . 1 . .
H H29 0.202133 0.80173 0.446619 0.033 Uiso calc U . R 1 . .
C C30 0.3351(3) 0.71055(11) 0.42579(10) 0.0219(4) Uani d . . . 1 . .
H H30 0.440051 0.732419 0.430525 0.026 Uiso calc U . R 1 . .
C C31 0.0663(2) 0.41463(11) 0.22849(10) 0.0198(4) Uani d . . . 1 . .
C C32 1.1281(4) 0.1606(2) 0.40532(16) 0.0522(8) Uani d . . . 1 . .
H H32A 1.225648 0.137072 0.424118 0.078 Uiso calc U . R 1 . .
H H32B 1.104387 0.205135 0.430669 0.078 Uiso calc U . R 1 . .
H H32C 1.147897 0.172899 0.358006 0.078 Uiso calc U . R 1 . .
C C13 0.4808(2) 0.28533(10) 0.32243(9) 0.0146(4) Uani d . . . 1 . .
H H13 0.462001 0.243743 0.353941 0.018 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 C24 . 1.339(2) ?
O1 C20 . 1.457(2) ?
C1 C4 . 1.326(3) ?
C1 H1A . 0.95 ?
C1 H1B . 0.95 ?
O2 C22 . 1.356(2) ?
O2 C14 . 1.467(2) ?
C2 C4 . 1.519(3) ?
C2 C3 . 1.535(3) ?
C2 C5 . 1.567(3) ?
C2 H2 . 1.0 ?
O5 C16 . 1.207(2) ?
C5 C6 . 1.528(3) ?
C5 C7 . 1.537(3) ?
C5 C8 . 1.548(3) ?
O4 C24 . 1.209(2) ?
C4 C10 . 1.521(2) ?
O3 C16 . 1.345(2) ?
O3 C13 . 1.454(2) ?
C3 C31 . 1.531(3) ?
C3 H3A . 0.99 ?
C3 H3AB . 0.99 ?
O6 C31 . 1.206(3) ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
O7 C22 . 1.203(3) ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 C31 . 1.533(3) ?
C8 C9 . 1.553(3) ?
C8 H8 . 1.0 ?
O8 C32 . 1.384(4) ?
O8 H8A . 0.84 ?
C9 C11 . 1.543(2) ?
C9 C10 . 1.561(2) ?
C9 H9 . 1.0 ?
C12 C11 . 1.532(2) ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C11 C13 . 1.537(3) ?
C11 H11 . 1.0 ?
C10 C15 . 1.525(3) ?
C10 H10 . 1.0 ?
C14 C18 . 1.527(3) ?
C14 C13 . 1.527(2) ?
C14 C15 . 1.540(2) ?
C15 C20 . 1.546(2) ?
C15 H15 . 1.0 ?
C16 C17 . 1.491(3) ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C18 C19 . 1.546(3) ?
C18 H18A . 0.99 ?
C18 H18B . 0.99 ?
C19 C21 . 1.522(3) ?
C19 C20 . 1.552(3) ?
C19 H19 . 1.0 ?
C20 H20 . 1.0 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 C23 . 1.499(3) ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 C25 . 1.496(3) ?
C25 C26 . 1.391(3) ?
C25 C30 . 1.397(3) ?
C26 C27 . 1.393(3) ?
C26 H26 . 0.95 ?
C27 C28 . 1.390(3) ?
C27 H27 . 0.95 ?
C28 C29 . 1.382(3) ?
C28 H28 . 0.95 ?
C29 C30 . 1.391(3) ?
C29 H29 . 0.95 ?
C30 H30 . 0.95 ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?
C13 H13 . 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
C24 O1 C20 . . 116.81(14) ?
C4 C1 H1A . . 120.0 ?
C4 C1 H1B . . 120.0 ?
H1A C1 H1B . . 120.0 ?
C22 O2 C14 . . 119.72(14) ?
C4 C2 C3 . . 110.72(16) ?
C4 C2 C5 . . 109.16(16) ?
C3 C2 C5 . . 102.05(16) ?
C4 C2 H2 . . 111.5 ?
C3 C2 H2 . . 111.5 ?
C5 C2 H2 . . 111.5 ?
C6 C5 C7 . . 107.48(18) ?
C6 C5 C8 . . 115.61(17) ?
C7 C5 C8 . . 109.68(17) ?
C6 C5 C2 . . 113.53(18) ?
C7 C5 C2 . . 111.64(17) ?
C8 C5 C2 . . 98.78(15) ?
C1 C4 C2 . . 121.25(18) ?
C1 C4 C10 . . 125.39(19) ?
C2 C4 C10 . . 113.22(16) ?
C16 O3 C13 . . 117.19(14) ?
C31 C3 C2 . . 103.65(16) ?
C31 C3 H3A . . 111.0 ?
C2 C3 H3A . . 111.0 ?
C31 C3 H3AB . . 111.0 ?
C2 C3 H3AB . . 111.0 ?
H3A C3 H3AB . . 109.0 ?
C5 C6 H6A . . 109.5 ?
C5 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C5 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C5 C7 H7A . . 109.5 ?
C5 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C5 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C31 C8 C5 . . 102.00(15) ?
C31 C8 C9 . . 108.43(15) ?
C5 C8 C9 . . 111.03(16) ?
C31 C8 H8 . . 111.7 ?
C5 C8 H8 . . 111.7 ?
C9 C8 H8 . . 111.7 ?
C32 O8 H8A . . 109.5 ?
C11 C9 C8 . . 112.92(15) ?
C11 C9 C10 . . 114.05(15) ?
C8 C9 C10 . . 108.65(14) ?
C11 C9 H9 . . 106.9 ?
C8 C9 H9 . . 106.9 ?
C10 C9 H9 . . 106.9 ?
C11 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C11 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C12 C11 C13 . . 109.37(15) ?
C12 C11 C9 . . 111.69(15) ?
C13 C11 C9 . . 111.50(15) ?
C12 C11 H11 . . 108.0 ?
C13 C11 H11 . . 108.0 ?
C9 C11 H11 . . 108.0 ?
C4 C10 C15 . . 116.93(16) ?
C4 C10 C9 . . 107.83(15) ?
C15 C10 C9 . . 109.95(14) ?
C4 C10 H10 . . 107.2 ?
C15 C10 H10 . . 107.2 ?
C9 C10 H10 . . 107.2 ?
O2 C14 C18 . . 109.89(14) ?
O2 C14 C13 . . 107.02(14) ?
C18 C14 C13 . . 120.77(15) ?
O2 C14 C15 . . 104.80(13) ?
C18 C14 C15 . . 101.39(14) ?
C13 C14 C15 . . 111.88(15) ?
C10 C15 C14 . . 111.39(15) ?
C10 C15 C20 . . 119.58(15) ?
C14 C15 C20 . . 103.24(14) ?
C10 C15 H15 . . 107.3 ?
C14 C15 H15 . . 107.3 ?
C20 C15 H15 . . 107.3 ?
O5 C16 O3 . . 123.50(18) ?
O5 C16 C17 . . 125.43(18) ?
O3 C16 C17 . . 111.07(16) ?
C16 C17 H17A . . 109.5 ?
C16 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C16 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C14 C18 C19 . . 102.15(14) ?
C14 C18 H18A . . 111.3 ?
C19 C18 H18A . . 111.3 ?
C14 C18 H18B . . 111.3 ?
C19 C18 H18B . . 111.3 ?
H18A C18 H18B . . 109.2 ?
C21 C19 C18 . . 113.77(16) ?
C21 C19 C20 . . 114.07(17) ?
C18 C19 C20 . . 104.40(15) ?
C21 C19 H19 . . 108.1 ?
C18 C19 H19 . . 108.1 ?
C20 C19 H19 . . 108.1 ?
O1 C20 C15 . . 108.15(14) ?
O1 C20 C19 . . 111.78(15) ?
C15 C20 C19 . . 106.03(14) ?
O1 C20 H20 . . 110.3 ?
C15 C20 H20 . . 110.3 ?
C19 C20 H20 . . 110.3 ?
C19 C21 H21A . . 109.5 ?
C19 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C19 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
O7 C22 O2 . . 124.38(18) ?
O7 C22 C23 . . 125.84(18) ?
O2 C22 C23 . . 109.76(16) ?
C22 C23 H23A . . 109.5 ?
C22 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C22 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
O4 C24 O1 . . 124.33(18) ?
O4 C24 C25 . . 123.82(17) ?
O1 C24 C25 . . 111.84(16) ?
C26 C25 C30 . . 120.07(18) ?
C26 C25 C24 . . 122.28(16) ?
C30 C25 C24 . . 117.65(18) ?
C25 C26 C27 . . 120.01(18) ?
C25 C26 H26 . . 120.0 ?
C27 C26 H26 . . 120.0 ?
C28 C27 C26 . . 119.6(2) ?
C28 C27 H27 . . 120.2 ?
C26 C27 H27 . . 120.2 ?
C29 C28 C27 . . 120.62(19) ?
C29 C28 H28 . . 119.7 ?
C27 C28 H28 . . 119.7 ?
C28 C29 C30 . . 120.10(19) ?
C28 C29 H29 . . 119.9 ?
C30 C29 H29 . . 119.9 ?
C29 C30 C25 . . 119.6(2) ?
C29 C30 H30 . . 120.2 ?
C25 C30 H30 . . 120.2 ?
O6 C31 C3 . . 125.69(19) ?
O6 C31 C8 . . 126.57(18) ?
C3 C31 C8 . . 107.71(17) ?
O8 C32 H32A . . 109.5 ?
O8 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
O8 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
O3 C13 C14 . . 107.95(14) ?
O3 C13 C11 . . 107.15(14) ?
C14 C13 C11 . . 111.70(15) ?
O3 C13 H13 . . 110.0 ?
C14 C13 H13 . . 110.0 ?
C11 C13 H13 . . 110.0 ?

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
C4 C2 C5 C6 . . . . -55.3(2) ?
C3 C2 C5 C6 . . . . -172.55(16) ?
C4 C2 C5 C7 . . . . -177.03(18) ?
C3 C2 C5 C7 . . . . 65.8(2) ?
C4 C2 C5 C8 . . . . 67.6(2) ?
C3 C2 C5 C8 . . . . -49.57(18) ?
C3 C2 C4 C1 . . . . -137.9(2) ?
C5 C2 C4 C1 . . . . 110.5(2) ?
C3 C2 C4 C10 . . . . 46.4(2) ?
C5 C2 C4 C10 . . . . -65.2(2) ?
C4 C2 C3 C31 . . . . -81.84(19) ?
C5 C2 C3 C31 . . . . 34.23(19) ?
C6 C5 C8 C31 . . . . 166.67(17) ?
C7 C5 C8 C31 . . . . -71.6(2) ?
C2 C5 C8 C31 . . . . 45.19(18) ?
C6 C5 C8 C9 . . . . 51.3(2) ?
C7 C5 C8 C9 . . . . 173.01(16) ?
C2 C5 C8 C9 . . . . -70.15(19) ?
C31 C8 C9 C11 . . . . 82.32(18) ?
C5 C8 C9 C11 . . . . -166.40(15) ?
C31 C8 C9 C10 . . . . -45.24(19) ?
C5 C8 C9 C10 . . . . 66.03(19) ?
C8 C9 C11 C12 . . . . 62.0(2) ?
C10 C9 C11 C12 . . . . -173.28(16) ?
C8 C9 C11 C13 . . . . -175.25(15) ?
C10 C9 C11 C13 . . . . -50.6(2) ?
C1 C4 C10 C15 . . . . 3.0(3) ?
C2 C4 C10 C15 . . . . 178.53(16) ?
C1 C4 C10 C9 . . . . -121.4(2) ?
C2 C4 C10 C9 . . . . 54.1(2) ?
C11 C9 C10 C4 . . . . -179.26(16) ?
C8 C9 C10 C4 . . . . -52.34(19) ?
C11 C9 C10 C15 . . . . 52.2(2) ?
C8 C9 C10 C15 . . . . 179.13(15) ?
C22 O2 C14 C18 . . . . -64.4(2) ?
C22 O2 C14 C13 . . . . 68.42(19) ?
C22 O2 C14 C15 . . . . -172.63(15) ?
C4 C10 C15 C14 . . . . -178.20(15) ?
C9 C10 C15 C14 . . . . -54.85(19) ?
C4 C10 C15 C20 . . . . 61.5(2) ?
C9 C10 C15 C20 . . . . -175.18(15) ?
O2 C14 C15 C10 . . . . -57.46(18) ?
C18 C14 C15 C10 . . . . -171.80(15) ?
C13 C14 C15 C10 . . . . 58.16(19) ?
O2 C14 C15 C20 . . . . 72.09(16) ?
C18 C14 C15 C20 . . . . -42.25(17) ?
C13 C14 C15 C20 . . . . -172.30(14) ?
C13 O3 C16 O5 . . . . -3.0(3) ?
C13 O3 C16 C17 . . . . 177.43(15) ?
O2 C14 C18 C19 . . . . -63.02(18) ?
C13 C14 C18 C19 . . . . 171.69(16) ?
C15 C14 C18 C19 . . . . 47.47(17) ?
C14 C18 C19 C21 . . . . -159.22(17) ?
C14 C18 C19 C20 . . . . -34.25(18) ?
C24 O1 C20 C15 . . . . -155.94(15) ?
C24 O1 C20 C19 . . . . 87.71(19) ?
C10 C15 C20 O1 . . . . 25.2(2) ?
C14 C15 C20 O1 . . . . -99.13(16) ?
C10 C15 C20 C19 . . . . 145.25(16) ?
C14 C15 C20 C19 . . . . 20.90(18) ?
C21 C19 C20 O1 . . . . -109.52(18) ?
C18 C19 C20 O1 . . . . 125.70(16) ?
C21 C19 C20 C15 . . . . 132.85(17) ?
C18 C19 C20 C15 . . . . 8.07(19) ?
C14 O2 C22 O7 . . . . -3.2(3) ?
C14 O2 C22 C23 . . . . 178.23(15) ?
C20 O1 C24 O4 . . . . -4.0(3) ?
C20 O1 C24 C25 . . . . 175.74(15) ?
O4 C24 C25 C26 . . . . -175.96(19) ?
O1 C24 C25 C26 . . . . 4.3(2) ?
O4 C24 C25 C30 . . . . 4.0(3) ?
O1 C24 C25 C30 . . . . -175.74(16) ?
C30 C25 C26 C27 . . . . 0.4(3) ?
C24 C25 C26 C27 . . . . -179.67(18) ?
C25 C26 C27 C28 . . . . -0.9(3) ?
C26 C27 C28 C29 . . . . 0.7(3) ?
C27 C28 C29 C30 . . . . 0.0(3) ?
C28 C29 C30 C25 . . . . -0.5(3) ?
C26 C25 C30 C29 . . . . 0.3(3) ?
C24 C25 C30 C29 . . . . -179.68(18) ?
C2 C3 C31 O6 . . . . 172.68(19) ?
C2 C3 C31 C8 . . . . -5.7(2) ?
C5 C8 C31 O6 . . . . 156.3(2) ?
C9 C8 C31 O6 . . . . -86.5(2) ?
C5 C8 C31 C3 . . . . -25.3(2) ?
C9 C8 C31 C3 . . . . 91.92(18) ?
C16 O3 C13 C14 . . . . 99.44(18) ?
C16 O3 C13 C11 . . . . -140.11(15) ?
O2 C14 C13 O3 . . . . 176.01(13) ?
C18 C14 C13 O3 . . . . -57.4(2) ?
C15 C14 C13 O3 . . . . 61.75(19) ?
O2 C14 C13 C11 . . . . 58.45(18) ?
C18 C14 C13 C11 . . . . -174.94(16) ?
C15 C14 C13 C11 . . . . -55.8(2) ?
C12 C11 C13 O3 . . . . 57.51(18) ?
C9 C11 C13 O3 . . . . -66.51(18) ?
C12 C11 C13 C14 . . . . 175.55(15) ?
C9 C11 C13 C14 . . . . 51.5(2) ?

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 H8A O5 . 0.84 2.03 2.865(2) 173.1 ?
C17 H17C O6 1_655 0.98 2.44 3.333(3) 151.5 ?
C18 H18B O7 . 0.99 2.42 3.010(3) 117.5 ?
C23 H23C O5 4_456 0.98 2.45 3.316(3) 147.4 ?
C13 H13 O7 . 1.00 2.39 2.985(2) 117.6 ?



