# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_kgam43a
_database_code_depnum_ccdc_archive 'CCDC 2098350'
loop_
_audit_author_name
_audit_author_address
kgam
;State Key Laboratory of Phytochemistry and Plant Resources in West China
China
;
_audit_update_record             
;
2021-12-14 deposited with the CCDC.	2022-04-19 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C34 H28 O12, 3(H2 O)'
_chemical_formula_sum            'C34 H34 O15'
_chemical_formula_iupac          ?
_chemical_formula_weight         682.61

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8432(6)
_cell_length_b                   12.6520(8)
_cell_length_c                   14.8226(9)
_cell_angle_alpha                66.313(3)
_cell_angle_beta                 88.319(3)
_cell_angle_gamma                75.334(3)
_cell_volume                     1629.89(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9924
_cell_measurement_theta_min      3.2668
_cell_measurement_theta_max      69.9677
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.120
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             716

_exptl_absorpt_coefficient_mu    0.937
_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  0.59
_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       ?

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            33527
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_theta_min         3.27
_diffrn_reflns_theta_max         72.43
_diffrn_reflns_theta_full        72.43
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18

_refine_special_details          
;
;

_reflns_number_total             6395
_reflns_number_gt                4120
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1407
_refine_ls_R_factor_gt           0.1125
_refine_ls_wR_factor_gt          0.3355
_refine_ls_wR_factor_ref         0.3711
_refine_ls_goodness_of_fit_ref   1.371
_refine_ls_restrained_S_all      1.393
_refine_ls_number_reflns         6395
_refine_ls_number_parameters     446
_refine_ls_number_restraints     6
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.011
_refine_diff_density_min         -0.590
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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
C C17 0.0552(10) 0.6763(12) 0.9611(8) 0.169(4) Uani d . . . 1 . .
H H17A 0.009023 0.619524 0.954201 0.253 Uiso calc U . R 1 . .
H H17B -0.015348 0.740107 0.970905 0.253 Uiso calc U . R 1 . .
H H17C 0.125345 0.634509 1.018076 0.253 Uiso calc U . R 1 . .
C C16 0.1891(6) 0.8039(7) 0.8712(5) 0.0997(18) Uani d . . . 1 . .
O O4 0.1877(6) 0.8338(7) 0.9408(5) 0.143(2) Uani d . . . 1 . .
O O5 0.1255(4) 0.7286(4) 0.8709(3) 0.0955(11) Uani d . . . 1 . .
O O1 0.4492(3) 0.9499(3) 0.8014(3) 0.0740(8) Uani d . . . 1 . .
C C1 0.5407(5) 0.9269(5) 0.8808(4) 0.0748(12) Uani d . . . 1 . .
O O2 0.8192(6) 0.8002(6) 1.1277(4) 0.1280(18) Uani d . . . 1 . .
H H40 0.852092 0.855579 1.127232 0.192 Uiso calc U . R 1 . .
C C2 0.6031(6) 1.0078(6) 0.8895(5) 0.0918(15) Uani d . . . 1 . .
H H2 0.585167 1.087998 0.841572 0.11 Uiso calc U . R 1 . .
O O3 0.4735(5) 0.6490(3) 0.9585(3) 0.0976(12) Uani d . . . 1 . .
C C3 0.6979(7) 0.9629(8) 0.9766(6) 0.111(2) Uani d . . . 1 . .
H H3 0.745359 1.0145 0.986506 0.133 Uiso calc U . R 1 . .
C C4 0.7219(7) 0.8439(7) 1.0476(5) 0.1003(18) Uani d . . . 1 . .
C C5 0.6558(6) 0.7698(7) 1.0375(5) 0.0979(18) Uani d . . . 1 . .
H H5 0.670165 0.690345 1.086121 0.118 Uiso calc U . R 1 . .
O O6 0.1552(3) 0.8583(3) 0.6392(3) 0.0718(8) Uani d . . . 1 . .
C C6 0.5647(5) 0.8120(5) 0.9535(4) 0.0793(12) Uani d . . . 1 . .
C C7 0.4856(6) 0.7506(5) 0.9202(4) 0.0764(12) Uani d . . . 1 . .
O O7 0.7837(4) 0.6133(3) 0.8317(3) 0.0866(10) Uani d . . . 1 . .
O O8 0.1803(3) 0.7989(3) 0.2887(3) 0.0736(8) Uani d . . . 1 . .
H H80 0.261923 0.766526 0.279388 0.11 Uiso calc U . R 1 . .
C C8 0.4297(5) 0.8366(4) 0.8146(4) 0.0685(11) Uani d . . . 1 . .
O O9 0.5336(3) 0.8452(3) 0.5093(2) 0.0636(7) Uani d . . . 1 . .
C C9 0.2716(5) 0.8521(5) 0.7847(4) 0.0752(12) Uani d . . . 1 . .
H H9 0.227216 0.940199 0.751607 0.09 Uiso calc U . R 1 . .
C C19 0.3028(4) 0.8050(4) 0.5186(3) 0.0623(10) Uani d . . . 1 . .
C C18 0.4393(4) 0.7828(4) 0.5764(3) 0.0623(10) Uani d . . . 1 . .
C C20 0.3065(4) 0.7890(4) 0.4307(3) 0.0636(10) Uani d . . . 1 . .
H H20 0.394828 0.763035 0.408017 0.076 Uiso calc U . R 1 . .
C C21 0.1830(4) 0.8104(4) 0.3758(4) 0.0650(10) Uani d . . . 1 . .
C C22 0.0538(4) 0.8480(4) 0.4105(4) 0.0691(11) Uani d . . . 1 . .
H H22 -0.031263 0.864165 0.372892 0.083 Uiso calc U . R 1 . .
C C23 0.0479(4) 0.8617(4) 0.4976(4) 0.0698(11) Uani d . . . 1 . .
H H23 -0.041039 0.885723 0.520335 0.084 Uiso calc U . R 1 . .
C C24 0.1718(4) 0.8408(4) 0.5535(4) 0.0649(10) Uani d . . . 1 . .
C C25 0.5233(4) 0.6556(4) 0.6168(3) 0.0626(10) Uani d . . . 1 . .
H H25 0.488867 0.590135 0.658589 0.075 Uiso calc U . R 1 . .
C C26 0.6538(4) 0.6452(4) 0.5867(3) 0.0644(10) Uani d . . . 1 . .
C C27 0.6627(4) 0.7674(4) 0.5211(3) 0.0639(10) Uani d . . . 1 . .
C C28 0.7694(4) 0.5369(4) 0.6145(3) 0.0650(10) Uani d . . . 1 . .
H H28 0.746 0.462427 0.641364 0.078 Uiso calc U . R 1 . .
C C29 0.9066(4) 0.5341(4) 0.6051(4) 0.0675(11) Uani d . . . 1 . .
H H29 0.932317 0.607469 0.576372 0.081 Uiso calc U . R 1 . .
C C30 1.0159(4) 0.4230(4) 0.6374(4) 0.0692(11) Uani d . . . 1 . .
H H30 0.986111 0.351611 0.657507 0.083 Uiso calc U . R 1 . .
C C31 1.1560(4) 0.4105(4) 0.6419(3) 0.0669(10) Uani d . . . 1 . .
C C32 1.2255(5) 0.5091(4) 0.6197(4) 0.0759(12) Uani d . . . 1 . .
H H32A 1.303329 0.500248 0.577268 0.091 Uiso calc U . R 1 . .
H H32B 1.156473 0.587014 0.583158 0.091 Uiso calc U . R 1 . .
C C33 1.2494(4) 0.2889(4) 0.6752(4) 0.0724(11) Uani d . . . 1 . .
H H33 1.207621 0.224018 0.693457 0.087 Uiso calc U . R 1 . .
C C34 1.1712(6) 0.5363(5) 0.7662(5) 0.0906(15) Uani d . . . 1 . .
H H34A 1.212882 0.536851 0.825246 0.136 Uiso calc U . R 1 . .
H H34B 1.116802 0.476695 0.786129 0.136 Uiso calc U . R 1 . .
H H34C 1.108949 0.615644 0.727141 0.136 Uiso calc U . R 1 . .
C C10 0.2802(4) 0.8052(4) 0.7053(4) 0.0680(11) Uani d . . . 1 . .
H H10 0.296198 0.716279 0.736473 0.082 Uiso calc U . R 1 . .
O O10 0.7605(3) 0.8012(3) 0.4795(2) 0.0708(8) Uani d . . . 1 . .
C C11 0.4082(4) 0.8362(4) 0.6533(3) 0.0639(10) Uani d . . . 1 . .
H H11 0.390035 0.925147 0.619625 0.077 Uiso calc U . R 1 . .
O O11 1.2798(3) 0.5072(3) 0.7086(3) 0.0790(9) Uani d . . . 1 . .
C C12 0.5158(4) 0.7882(4) 0.7422(3) 0.0619(9) Uani d . . . 1 . .
H H12 0.532601 0.699281 0.772799 0.074 Uiso calc U . R 1 . .
O O12 1.3774(3) 0.2667(3) 0.6808(3) 0.0862(10) Uani d . . . 1 . .
C C15 0.6810(5) 0.9174(5) 0.6683(4) 0.0765(12) Uani d . . . 1 . .
H H15A 0.774314 0.926049 0.663349 0.092 Uiso calc U . R 1 . .
H H15B 0.604155 0.983359 0.631922 0.092 Uiso calc U . R 1 . .
O O15 0.9998(11) 0.9256(10) 1.1165(8) 0.242(4) Uani d U . . 1 . .
C C14 0.7832(5) 0.7160(5) 0.7797(4) 0.0756(12) Uani d . . . 1 . .
H H14 0.871225 0.735336 0.773032 0.091 Uiso calc U . R 1 . .
O O14 0.4100(5) 0.5331(3) 0.1507(3) 0.0925(11) Uani d . . . 1 . .
C C13 0.6579(4) 0.8132(4) 0.7261(3) 0.0647(10) Uani d . . . 1 . .
O O13 0.4096(3) 0.6722(4) 0.2484(3) 0.0869(10) Uani d . . . 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
C17 O5 . 1.473(9) ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C16 O4 . 1.232(8) ?
C16 O5 . 1.268(8) ?
C16 C9 . 1.496(8) ?
O1 C1 . 1.391(6) ?
O1 C8 . 1.428(5) ?
C1 C2 . 1.369(7) ?
C1 C6 . 1.383(8) ?
O2 C4 . 1.380(7) ?
O2 H40 . 0.84 ?
C2 C3 . 1.439(10) ?
C2 H2 . 0.95 ?
O3 C7 . 1.214(6) ?
C3 C4 . 1.411(11) ?
C3 H3 . 0.95 ?
C4 C5 . 1.323(10) ?
C5 C6 . 1.388(8) ?
C5 H5 . 0.95 ?
O6 C24 . 1.372(6) ?
O6 C10 . 1.431(5) ?
C6 C7 . 1.446(8) ?
C7 C8 . 1.522(7) ?
O7 C14 . 1.214(6) ?
O8 C21 . 1.358(6) ?
O8 H80 . 0.84 ?
C8 C12 . 1.567(6) ?
C8 C9 . 1.573(6) ?
O9 C27 . 1.362(5) ?
O9 C18 . 1.470(5) ?
C9 C10 . 1.509(7) ?
C9 H9 . 1.0 ?
C19 C20 . 1.395(6) ?
C19 C24 . 1.411(6) ?
C19 C18 . 1.517(5) ?
C18 C25 . 1.488(6) ?
C18 C11 . 1.531(6) ?
C20 C21 . 1.388(6) ?
C20 H20 . 0.95 ?
C21 C22 . 1.400(6) ?
C22 C23 . 1.368(7) ?
C22 H22 . 0.95 ?
C23 C24 . 1.401(6) ?
C23 H23 . 0.95 ?
C25 C26 . 1.339(6) ?
C25 H25 . 0.95 ?
C26 C28 . 1.458(6) ?
C26 C27 . 1.482(6) ?
C27 O10 . 1.206(5) ?
C28 C29 . 1.347(6) ?
C28 H28 . 0.95 ?
C29 C30 . 1.445(6) ?
C29 H29 . 0.95 ?
C30 C31 . 1.348(6) ?
C30 H30 . 0.95 ?
C31 C33 . 1.468(6) ?
C31 C32 . 1.491(6) ?
C32 O11 . 1.425(6) ?
C32 H32A . 0.99 ?
C32 H32B . 0.99 ?
C33 O12 . 1.217(5) ?
C33 H33 . 0.95 ?
C34 O11 . 1.416(7) ?
C34 H34A . 0.98 ?
C34 H34B . 0.98 ?
C34 H34C . 0.98 ?
C10 C11 . 1.512(6) ?
C10 H10 . 1.0 ?
C11 C12 . 1.529(6) ?
C11 H11 . 1.0 ?
C12 C13 . 1.502(6) ?
C12 H12 . 1.0 ?
C15 C13 . 1.324(6) ?
C15 H15A . 0.95 ?
C15 H15B . 0.95 ?
C14 C13 . 1.473(6) ?
C14 H14 . 0.95 ?

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
O5 C17 H17A . . 109.5 ?
O5 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
O5 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
O4 C16 O5 . . 122.0(6) ?
O4 C16 C9 . . 120.9(6) ?
O5 C16 C9 . . 117.1(6) ?
C16 O5 C17 . . 115.1(7) ?
C1 O1 C8 . . 105.8(4) ?
C2 C1 C6 . . 121.2(5) ?
C2 C1 O1 . . 124.9(5) ?
C6 C1 O1 . . 113.9(4) ?
C4 O2 H40 . . 109.5 ?
C1 C2 C3 . . 115.2(6) ?
C1 C2 H2 . . 122.4 ?
C3 C2 H2 . . 122.4 ?
C4 C3 C2 . . 121.5(6) ?
C4 C3 H3 . . 119.2 ?
C2 C3 H3 . . 119.2 ?
C5 C4 O2 . . 118.1(7) ?
C5 C4 C3 . . 121.1(6) ?
O2 C4 C3 . . 120.7(7) ?
C4 C5 C6 . . 117.9(7) ?
C4 C5 H5 . . 121.1 ?
C6 C5 H5 . . 121.1 ?
C24 O6 C10 . . 113.3(3) ?
C1 C6 C5 . . 123.0(5) ?
C1 C6 C7 . . 106.8(4) ?
C5 C6 C7 . . 130.1(6) ?
O3 C7 C6 . . 131.1(5) ?
O3 C7 C8 . . 123.6(5) ?
C6 C7 C8 . . 104.9(4) ?
C21 O8 H80 . . 109.5 ?
O1 C8 C7 . . 106.6(4) ?
O1 C8 C12 . . 111.2(4) ?
C7 C8 C12 . . 108.6(4) ?
O1 C8 C9 . . 109.5(4) ?
C7 C8 C9 . . 116.5(4) ?
C12 C8 C9 . . 104.5(4) ?
C27 O9 C18 . . 109.5(3) ?
C16 C9 C10 . . 119.0(4) ?
C16 C9 C8 . . 113.5(5) ?
C10 C9 C8 . . 104.1(4) ?
C16 C9 H9 . . 106.5 ?
C10 C9 H9 . . 106.5 ?
C8 C9 H9 . . 106.5 ?
C20 C19 C24 . . 119.6(4) ?
C20 C19 C18 . . 119.9(4) ?
C24 C19 C18 . . 120.5(4) ?
O9 C18 C25 . . 102.8(3) ?
O9 C18 C19 . . 109.4(3) ?
C25 C18 C19 . . 113.3(3) ?
O9 C18 C11 . . 107.0(3) ?
C25 C18 C11 . . 114.5(4) ?
C19 C18 C11 . . 109.3(3) ?
C21 C20 C19 . . 120.9(4) ?
C21 C20 H20 . . 119.6 ?
C19 C20 H20 . . 119.6 ?
O8 C21 C20 . . 123.5(4) ?
O8 C21 C22 . . 117.7(4) ?
C20 C21 C22 . . 118.8(4) ?
C23 C22 C21 . . 121.2(4) ?
C23 C22 H22 . . 119.4 ?
C21 C22 H22 . . 119.4 ?
C22 C23 C24 . . 120.6(4) ?
C22 C23 H23 . . 119.7 ?
C24 C23 H23 . . 119.7 ?
O6 C24 C23 . . 116.4(4) ?
O6 C24 C19 . . 124.7(4) ?
C23 C24 C19 . . 118.9(4) ?
C26 C25 C18 . . 111.3(4) ?
C26 C25 H25 . . 124.3 ?
C18 C25 H25 . . 124.3 ?
C25 C26 C28 . . 127.8(4) ?
C25 C26 C27 . . 107.0(4) ?
C28 C26 C27 . . 125.2(4) ?
O10 C27 O9 . . 121.1(4) ?
O10 C27 C26 . . 130.1(4) ?
O9 C27 C26 . . 108.7(3) ?
C29 C28 C26 . . 125.2(4) ?
C29 C28 H28 . . 117.4 ?
C26 C28 H28 . . 117.4 ?
C28 C29 C30 . . 122.1(4) ?
C28 C29 H29 . . 119.0 ?
C30 C29 H29 . . 119.0 ?
C31 C30 C29 . . 126.4(4) ?
C31 C30 H30 . . 116.8 ?
C29 C30 H30 . . 116.8 ?
C30 C31 C33 . . 117.7(4) ?
C30 C31 C32 . . 125.8(4) ?
C33 C31 C32 . . 116.5(4) ?
O11 C32 C31 . . 110.7(4) ?
O11 C32 H32A . . 109.5 ?
C31 C32 H32A . . 109.5 ?
O11 C32 H32B . . 109.5 ?
C31 C32 H32B . . 109.5 ?
H32A C32 H32B . . 108.1 ?
O12 C33 C31 . . 123.6(4) ?
O12 C33 H33 . . 118.2 ?
C31 C33 H33 . . 118.2 ?
O11 C34 H34A . . 109.5 ?
O11 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
O11 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
O6 C10 C9 . . 111.9(4) ?
O6 C10 C11 . . 112.0(4) ?
C9 C10 C11 . . 104.0(4) ?
O6 C10 H10 . . 109.6 ?
C9 C10 H10 . . 109.6 ?
C11 C10 H10 . . 109.6 ?
C10 C11 C12 . . 100.3(4) ?
C10 C11 C18 . . 110.0(3) ?
C12 C11 C18 . . 118.0(3) ?
C10 C11 H11 . . 109.3 ?
C12 C11 H11 . . 109.3 ?
C18 C11 H11 . . 109.3 ?
C34 O11 C32 . . 112.2(4) ?
C13 C12 C11 . . 119.1(4) ?
C13 C12 C8 . . 114.4(4) ?
C11 C12 C8 . . 102.1(3) ?
C13 C12 H12 . . 106.8 ?
C11 C12 H12 . . 106.8 ?
C8 C12 H12 . . 106.8 ?
C13 C15 H15A . . 120.0 ?
C13 C15 H15B . . 120.0 ?
H15A C15 H15B . . 120.0 ?
O7 C14 C13 . . 125.6(4) ?
O7 C14 H14 . . 117.2 ?
C13 C14 H14 . . 117.2 ?
C15 C13 C14 . . 116.2(4) ?
C15 C13 C12 . . 125.3(4) ?
C14 C13 C12 . . 118.4(4) ?

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
O4 C16 O5 C17 . . . . -2.4(11) ?
C9 C16 O5 C17 . . . . 175.2(6) ?
C8 O1 C1 C2 . . . . 170.2(5) ?
C8 O1 C1 C6 . . . . -10.2(5) ?
C6 C1 C2 C3 . . . . 2.4(8) ?
O1 C1 C2 C3 . . . . -177.9(5) ?
C1 C2 C3 C4 . . . . -0.7(9) ?
C2 C3 C4 C5 . . . . -1.3(10) ?
C2 C3 C4 O2 . . . . 176.2(6) ?
O2 C4 C5 C6 . . . . -176.0(5) ?
C3 C4 C5 C6 . . . . 1.6(9) ?
C2 C1 C6 C5 . . . . -2.2(8) ?
O1 C1 C6 C5 . . . . 178.1(5) ?
C2 C1 C6 C7 . . . . -179.0(5) ?
O1 C1 C6 C7 . . . . 1.3(6) ?
C4 C5 C6 C1 . . . . 0.1(9) ?
C4 C5 C6 C7 . . . . 176.1(6) ?
C1 C6 C7 O3 . . . . -179.9(5) ?
C5 C6 C7 O3 . . . . 3.6(10) ?
C1 C6 C7 C8 . . . . 7.6(5) ?
C5 C6 C7 C8 . . . . -168.9(5) ?
C1 O1 C8 C7 . . . . 14.2(5) ?
C1 O1 C8 C12 . . . . -104.0(4) ?
C1 O1 C8 C9 . . . . 141.1(4) ?
O3 C7 C8 O1 . . . . 173.2(5) ?
C6 C7 C8 O1 . . . . -13.6(5) ?
O3 C7 C8 C12 . . . . -67.0(6) ?
C6 C7 C8 C12 . . . . 106.3(4) ?
O3 C7 C8 C9 . . . . 50.6(7) ?
C6 C7 C8 C9 . . . . -136.1(4) ?
O4 C16 C9 C10 . . . . 174.9(6) ?
O5 C16 C9 C10 . . . . -2.8(8) ?
O4 C16 C9 C8 . . . . 52.0(8) ?
O5 C16 C9 C8 . . . . -125.7(6) ?
O1 C8 C9 C16 . . . . -106.4(5) ?
C7 C8 C9 C16 . . . . 14.6(6) ?
C12 C8 C9 C16 . . . . 134.5(5) ?
O1 C8 C9 C10 . . . . 122.8(4) ?
C7 C8 C9 C10 . . . . -116.2(5) ?
C12 C8 C9 C10 . . . . 3.6(5) ?
C27 O9 C18 C25 . . . . -8.4(4) ?
C27 O9 C18 C19 . . . . -129.1(4) ?
C27 O9 C18 C11 . . . . 112.5(3) ?
C20 C19 C18 O9 . . . . 48.8(5) ?
C24 C19 C18 O9 . . . . -131.7(4) ?
C20 C19 C18 C25 . . . . -65.3(5) ?
C24 C19 C18 C25 . . . . 114.2(4) ?
C20 C19 C18 C11 . . . . 165.7(4) ?
C24 C19 C18 C11 . . . . -14.9(5) ?
C24 C19 C20 C21 . . . . 1.5(6) ?
C18 C19 C20 C21 . . . . -179.1(4) ?
C19 C20 C21 O8 . . . . 178.5(4) ?
C19 C20 C21 C22 . . . . -0.3(6) ?
O8 C21 C22 C23 . . . . -180.0(4) ?
C20 C21 C22 C23 . . . . -1.1(6) ?
C21 C22 C23 C24 . . . . 1.3(7) ?
C10 O6 C24 C23 . . . . 163.8(4) ?
C10 O6 C24 C19 . . . . -16.9(6) ?
C22 C23 C24 O6 . . . . 179.2(4) ?
C22 C23 C24 C19 . . . . -0.1(6) ?
C20 C19 C24 O6 . . . . 179.5(4) ?
C18 C19 C24 O6 . . . . 0.0(6) ?
C20 C19 C24 C23 . . . . -1.3(6) ?
C18 C19 C24 C23 . . . . 179.3(4) ?
O9 C18 C25 C26 . . . . 6.0(5) ?
C19 C18 C25 C26 . . . . 124.0(4) ?
C11 C18 C25 C26 . . . . -109.7(4) ?
C18 C25 C26 C28 . . . . 176.4(4) ?
C18 C25 C26 C27 . . . . -1.5(5) ?
C18 O9 C27 O10 . . . . -173.7(4) ?
C18 O9 C27 C26 . . . . 8.0(4) ?
C25 C26 C27 O10 . . . . 177.8(4) ?
C28 C26 C27 O10 . . . . -0.1(8) ?
C25 C26 C27 O9 . . . . -4.1(5) ?
C28 C26 C27 O9 . . . . 178.0(4) ?
C25 C26 C28 C29 . . . . -160.6(5) ?
C27 C26 C28 C29 . . . . 16.9(7) ?
C26 C28 C29 C30 . . . . 177.9(4) ?
C28 C29 C30 C31 . . . . -171.7(5) ?
C29 C30 C31 C33 . . . . -178.8(5) ?
C29 C30 C31 C32 . . . . 3.7(8) ?
C30 C31 C32 O11 . . . . 104.7(5) ?
C33 C31 C32 O11 . . . . -72.8(5) ?
C30 C31 C33 O12 . . . . 178.8(5) ?
C32 C31 C33 O12 . . . . -3.5(7) ?
C24 O6 C10 C9 . . . . 165.0(4) ?
C24 O6 C10 C11 . . . . 48.7(5) ?
C16 C9 C10 O6 . . . . 78.9(6) ?
C8 C9 C10 O6 . . . . -153.6(4) ?
C16 C9 C10 C11 . . . . -160.0(4) ?
C8 C9 C10 C11 . . . . -32.5(5) ?
O6 C10 C11 C12 . . . . 170.4(3) ?
C9 C10 C11 C12 . . . . 49.4(4) ?
O6 C10 C11 C18 . . . . -64.5(4) ?
C9 C10 C11 C18 . . . . 174.5(3) ?
O9 C18 C11 C10 . . . . 162.9(3) ?
C25 C18 C11 C10 . . . . -83.9(4) ?
C19 C18 C11 C10 . . . . 44.5(4) ?
O9 C18 C11 C12 . . . . -82.9(4) ?
C25 C18 C11 C12 . . . . 30.3(5) ?
C19 C18 C11 C12 . . . . 158.7(3) ?
C31 C32 O11 C34 . . . . -67.5(5) ?
C10 C11 C12 C13 . . . . -172.7(4) ?
C18 C11 C12 C13 . . . . 67.9(5) ?
C10 C11 C12 C8 . . . . -45.7(4) ?
C18 C11 C12 C8 . . . . -165.1(3) ?
O1 C8 C12 C13 . . . . 37.9(5) ?
C7 C8 C12 C13 . . . . -79.1(5) ?
C9 C8 C12 C13 . . . . 155.9(4) ?
O1 C8 C12 C11 . . . . -92.1(4) ?
C7 C8 C12 C11 . . . . 150.9(4) ?
C9 C8 C12 C11 . . . . 25.9(4) ?
O7 C14 C13 C15 . . . . -175.9(5) ?
O7 C14 C13 C12 . . . . 5.3(8) ?
C11 C12 C13 C15 . . . . 43.4(7) ?
C8 C12 C13 C15 . . . . -77.7(6) ?
C11 C12 C13 C14 . . . . -138.0(4) ?
C8 C12 C13 C14 . . . . 101.0(5) ?

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 H40 O15 . 0.84 1.86 2.626(10) 151.6 ?
O8 H80 O13 . 0.84 1.81 2.623(5) 163.0 ?
C20 H20 O12 2_766 0.95 2.59 3.525(5) 168.9 ?
C22 H22 O10 1_455 0.95 2.64 3.152(5) 114.5 ?
C23 H23 O10 1_455 0.95 2.64 3.156(5) 114.6 ?
C25 H25 O11 1_455 0.95 2.50 3.341(5) 147.1 ?
C12 H12 O14 2_666 1.00 2.60 3.600(6) 176.9 ?

