# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_5c_O
_database_code_depnum_ccdc_archive 'CCDC 2408635'
loop_
_audit_author_name
_audit_author_address
'Attila Benyei'
;University of Debrecen
Hungary
;
_audit_update_record             
;
2025-07-10 deposited with the CCDC.	2026-04-24 downloaded from the CCDC.
;
_publcif_datablock.id            {1f5db32f-44d3-4107-812c-613865b564c7}

_chemical_name_systematic        ?
_chemical_name_common            KS
_chemical_formula_moiety         'C30 H26 O9'
_chemical_formula_sum            'C30 H26 O9'
_chemical_formula_iupac          ?
_chemical_formula_weight         530.51

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.716(4)
_cell_length_b                   11.780(3)
_cell_length_c                   23.874(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.521(7)
_cell_angle_gamma                90
_cell_volume                     5046.(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7109
_cell_measurement_theta_min      2.3756
_cell_measurement_theta_max      25.6713
_cell_measurement_temperature    293.00(10)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.047
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2224

_exptl_absorpt_coefficient_mu    0.104
_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  0.62
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      293.00(10)

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_source_power             ?
_diffrn_source_current           ?
_diffrn_source_voltage           50

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           ' Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'

_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and π scan'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            45396
_diffrn_reflns_av_R_equivalents  0.1897
_diffrn_reflns_av_unetI/netI     0.0847
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         25.91
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29

_refine_special_details          
;
;

_reflns_number_total             4842
_reflns_number_gt                2895
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1657
_refine_ls_R_factor_gt           0.1046
_refine_ls_wR_factor_gt          0.2347
_refine_ls_wR_factor_ref         0.2777
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_refine_ls_number_reflns         4842
_refine_ls_number_parameters     357
_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)+(0.0919P)²+21.9120P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.371
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0071(10)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'APEX4 v2021.4-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    Mercury
_computing_publication_material  'WinGX, PublCIF'

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 C1 0.6954(3) 0.0117(4) 0.5965(2) 0.0533(13) Uani d . . . 1 . .
H H1 0.663035 0.057643 0.609576 0.064000 Uiso calc U . R 1 . .
C C2 0.7552(4) -0.0383(5) 0.6368(3) 0.0705(17) Uani d . . . 1 . .
H H2 0.762473 -0.026482 0.676578 0.085000 Uiso calc U . R 1 . .
C C3 0.8039(4) -0.1058(5) 0.6179(3) 0.0730(18) Uani d . . . 1 . .
H H3 0.844580 -0.138751 0.644799 0.088000 Uiso calc U . R 1 . .
C C4 0.7922(3) -0.1241(5) 0.5593(3) 0.0602(15) Uani d . . . 1 . .
H H4 0.825032 -0.169749 0.546497 0.072000 Uiso calc U . R 1 . .
C C4A 0.7320(3) -0.0752(4) 0.5191(2) 0.0495(13) Uani d . . . 1 . .
C C6 0.6542(3) -0.0715(4) 0.4216(2) 0.0526(13) Uani d . . . 1 . .
H H6A 0.618273 -0.126887 0.426884 0.063000 Uiso calc U . R 1 . .
H H6B 0.657014 -0.078187 0.381771 0.063000 Uiso calc U . R 1 . .
C C7 0.5540(3) 0.0688(4) 0.3849(2) 0.0502(13) Uani d . . . 1 . .
H H7A 0.516904 0.015860 0.390436 0.060000 Uiso calc U . R 1 . .
H H7B 0.537296 0.144928 0.390141 0.060000 Uiso calc U . R 1 . .
C C6A 0.6273(3) 0.0464(4) 0.4307(2) 0.0443(12) Uani d . . . 1 . .
C C9 0.6114(3) 0.1440(5) 0.2581(2) 0.0643(16) Uani d . . . 1 . .
H H9 0.570194 0.118607 0.228890 0.077000 Uiso calc U . R 1 . .
C C8A 0.6169(3) 0.1194(4) 0.3154(2) 0.0504(13) Uani d . . . 1 . .
C C10 0.6652(4) 0.2049(6) 0.2433(3) 0.0723(18) Uani d . . . 1 . .
H H10 0.660671 0.220803 0.204325 0.087000 Uiso calc U . R 1 . .
C C11 0.7264(3) 0.2429(5) 0.2864(3) 0.0643(16) Uani d . . . 1 . .
C C12 0.7329(3) 0.2166(4) 0.3435(2) 0.0536(13) Uani d . . . 1 . .
H H12 0.774680 0.241322 0.372361 0.064000 Uiso calc U . R 1 . .
C C12A 0.6789(3) 0.1542(4) 0.3596(2) 0.0430(11) Uani d . . . 1 . .
C C12B 0.6844(3) 0.1338(4) 0.4223(2) 0.0429(11) Uani d . . . 1 . .
H H12B 0.734571 0.105665 0.441933 0.051000 Uiso calc U . R 1 . .
C C13A 0.6371(2) 0.2572(4) 0.4840(2) 0.0416(11) Uani d . . . 1 . .
C C15 0.5998(3) 0.5160(4) 0.5467(2) 0.0498(13) Uani d . . . 1 . .
H H15 0.624091 0.564784 0.527508 0.060000 Uiso calc U . R 1 . .
C C14A 0.5963(2) 0.4014(4) 0.5352(2) 0.0427(11) Uani d . . . 1 . .
C C16 0.5667(3) 0.5567(4) 0.5872(3) 0.0542(14) Uani d . . . 1 . .
C C17 0.5302(3) 0.4831(5) 0.6159(3) 0.0617(15) Uani d . . . 1 . .
C C18 0.5251(3) 0.3687(4) 0.6013(2) 0.0515(13) Uani d . . . 1 . .
C C19 0.5605(2) 0.2034(4) 0.5452(2) 0.0427(11) Uani d . . . 1 . .
C C18A 0.5591(3) 0.3234(4) 0.5605(2) 0.0454(12) Uani d . . . 1 . .
C C19A 0.6059(2) 0.1738(4) 0.5079(2) 0.0423(11) Uani d . . . 1 . .
C C19B 0.6178(2) 0.0533(4) 0.4922(2) 0.0402(11) Uani d . . . 1 . .
H H19B 0.572427 0.011105 0.491588 0.048000 Uiso calc U . R 1 . .
C C19C 0.6825(3) -0.0053(4) 0.5365(2) 0.0444(12) Uani d . . . 1 . .
C C21 0.7725(6) 0.3548(8) 0.2207(4) 0.129(4) Uani d . . . 1 . .
H H21A 0.813051 0.404898 0.221051 0.193000 Uiso calc U . R 1 . .
H H21B 0.726453 0.396302 0.209334 0.193000 Uiso calc U . R 1 . .
H H21C 0.770864 0.294430 0.193331 0.193000 Uiso calc U . R 1 . .
C C23 0.6045(3) 0.7466(5) 0.5743(3) 0.0672(16) Uani d . . . 1 . .
H H23A 0.597514 0.822528 0.586343 0.101000 Uiso calc U . R 1 . .
H H23B 0.583839 0.740256 0.532716 0.101000 Uiso calc U . R 1 . .
H H23C 0.656771 0.729465 0.584733 0.101000 Uiso calc U . R 1 . .
C C25 0.4556(5) 0.5918(8) 0.6579(5) 0.129(4) Uani d . . . 1 . .
H H25A 0.430908 0.581286 0.687676 0.193000 Uiso calc U . R 1 . .
H H25B 0.420284 0.582866 0.620137 0.193000 Uiso calc U . R 1 . .
H H25C 0.476727 0.666598 0.661095 0.193000 Uiso calc U . R 1 . .
C C27 0.5256(5) 0.2461(7) 0.6793(3) 0.102(3) Uani d . . . 1 . .
H H27A 0.496242 0.186857 0.689394 0.152000 Uiso calc U . R 1 . .
H H27B 0.538307 0.301154 0.710248 0.152000 Uiso calc U . R 1 . .
H H27C 0.570343 0.214275 0.673866 0.152000 Uiso calc U . R 1 . .
O O5 0.72582(19) -0.0965(3) 0.46121(17) 0.0565(10) Uani d . . . 1 . .
O O8 0.55994(19) 0.0574(3) 0.32659(16) 0.0577(10) Uani d . . . 1 . .
O O13 0.67569(19) 0.2471(3) 0.44592(15) 0.0509(9) Uani d . . . 1 . .
O O14 0.63244(18) 0.3690(3) 0.49488(15) 0.0469(9) Uani d . . . 1 . .
O O20 0.7828(3) 0.3089(5) 0.2769(2) 0.0963(17) Uani d . . . 1 . .
O O22 0.5678(2) 0.6684(3) 0.6027(2) 0.0755(13) Uani d . . . 1 . .
O O24 0.5081(3) 0.5170(4) 0.6643(3) 0.1086(19) Uani d . . . 1 . .
O O26 0.4841(2) 0.2994(3) 0.6269(2) 0.0689(12) Uani d . . . 1 . .
O O28 0.5246(2) 0.1284(3) 0.56261(17) 0.0599(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
C1 C2 . 1.383(8) ?
C1 C19C . 1.398(7) ?
C1 H1 . 0.930000 ?
C2 C3 . 1.380(9) ?
C2 H2 . 0.930000 ?
C3 C4 . 1.370(9) ?
C3 H3 . 0.930000 ?
C4 C4A . 1.383(7) ?
C4 H4 . 0.930000 ?
C4A O5 . 1.376(6) ?
C4A C19C . 1.388(7) ?
C6 O5 . 1.435(6) ?
C6 C6A . 1.514(7) ?
C6 H6A . 0.970000 ?
C6 H6B . 0.970000 ?
C7 O8 . 1.434(6) ?
C7 C6A . 1.513(7) ?
C7 H7A . 0.970000 ?
C7 H7B . 0.970000 ?
C6A C19B . 1.532(7) ?
C6A C12B . 1.537(6) ?
C9 C10 . 1.363(8) ?
C9 C8A . 1.372(7) ?
C9 H9 . 0.930000 ?
C8A O8 . 1.379(6) ?
C8A C12A . 1.390(7) ?
C10 C11 . 1.377(8) ?
C10 H10 . 0.930000 ?
C11 C12 . 1.369(8) ?
C11 O20 . 1.381(7) ?
C12 C12A . 1.390(7) ?
C12 H12 . 0.930000 ?
C12A C12B . 1.491(7) ?
C12B O13 . 1.475(6) ?
C12B H12B . 0.980000 ?
C13A O13 . 1.317(5) ?
C13A C19A . 1.350(6) ?
C13A O14 . 1.350(5) ?
C15 C14A . 1.374(7) ?
C15 C16 . 1.376(7) ?
C15 H15 . 0.930000 ?
C14A O14 . 1.379(6) ?
C14A C18A . 1.390(6) ?
C16 O22 . 1.365(6) ?
C16 C17 . 1.398(7) ?
C17 C18 . 1.389(7) ?
C17 O24 . 1.392(7) ?
C18 O26 . 1.376(6) ?
C18 C18A . 1.412(7) ?
C19 O28 . 1.250(5) ?
C19 C19A . 1.438(6) ?
C19 C18A . 1.463(7) ?
C19A C19B . 1.501(6) ?
C19B C19C . 1.527(7) ?
C19B H19B . 0.980000 ?
C21 O20 . 1.409(9) ?
C21 H21A . 0.960000 ?
C21 H21B . 0.960000 ?
C21 H21C . 0.960000 ?
C23 O22 . 1.430(6) ?
C23 H23A . 0.960000 ?
C23 H23B . 0.960000 ?
C23 H23C . 0.960000 ?
C25 O24 . 1.295(9) ?
C25 H25A . 0.960000 ?
C25 H25B . 0.960000 ?
C25 H25C . 0.960000 ?
C27 O26 . 1.418(9) ?
C27 H27A . 0.960000 ?
C27 H27B . 0.960000 ?
C27 H27C . 0.960000 ?

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 C1 C19C . . 121.5(5) ?
C2 C1 H1 . . 119.300000 ?
C19C C1 H1 . . 119.300000 ?
C3 C2 C1 . . 119.8(6) ?
C3 C2 H2 . . 120.100000 ?
C1 C2 H2 . . 120.100000 ?
C4 C3 C2 . . 119.8(6) ?
C4 C3 H3 . . 120.100000 ?
C2 C3 H3 . . 120.100000 ?
C3 C4 C4A . . 120.3(6) ?
C3 C4 H4 . . 119.800000 ?
C4A C4 H4 . . 119.800000 ?
O5 C4A C4 . . 116.1(5) ?
O5 C4A C19C . . 122.5(5) ?
C4 C4A C19C . . 121.4(5) ?
O5 C6 C6A . . 112.3(4) ?
O5 C6 H6A . . 109.100000 ?
C6A C6 H6A . . 109.100000 ?
O5 C6 H6B . . 109.100000 ?
C6A C6 H6B . . 109.100000 ?
H6A C6 H6B . . 107.900000 ?
O8 C7 C6A . . 112.4(4) ?
O8 C7 H7A . . 109.100000 ?
C6A C7 H7A . . 109.100000 ?
O8 C7 H7B . . 109.100000 ?
C6A C7 H7B . . 109.100000 ?
H7A C7 H7B . . 107.900000 ?
C7 C6A C6 . . 109.0(4) ?
C7 C6A C19B . . 110.8(4) ?
C6 C6A C19B . . 108.6(4) ?
C7 C6A C12B . . 108.1(4) ?
C6 C6A C12B . . 108.9(4) ?
C19B C6A C12B . . 111.4(4) ?
C10 C9 C8A . . 121.2(5) ?
C10 C9 H9 . . 119.400000 ?
C8A C9 H9 . . 119.400000 ?
C9 C8A O8 . . 117.5(5) ?
C9 C8A C12A . . 120.3(5) ?
O8 C8A C12A . . 122.2(5) ?
C9 C10 C11 . . 119.7(6) ?
C9 C10 H10 . . 120.100000 ?
C11 C10 H10 . . 120.100000 ?
C12 C11 C10 . . 119.3(5) ?
C12 C11 O20 . . 115.7(5) ?
C10 C11 O20 . . 124.9(6) ?
C11 C12 C12A . . 121.9(5) ?
C11 C12 H12 . . 119.000000 ?
C12A C12 H12 . . 119.000000 ?
C12 C12A C8A . . 117.5(5) ?
C12 C12A C12B . . 121.0(4) ?
C8A C12A C12B . . 121.3(4) ?
O13 C12B C12A . . 104.8(4) ?
O13 C12B C6A . . 113.5(4) ?
C12A C12B C6A . . 112.7(4) ?
O13 C12B H12B . . 108.600000 ?
C12A C12B H12B . . 108.600000 ?
C6A C12B H12B . . 108.600000 ?
O13 C13A C19A . . 127.9(4) ?
O13 C13A O14 . . 107.5(4) ?
C19A C13A O14 . . 124.6(4) ?
C14A C15 C16 . . 118.5(5) ?
C14A C15 H15 . . 120.800000 ?
C16 C15 H15 . . 120.800000 ?
C15 C14A O14 . . 113.9(4) ?
C15 C14A C18A . . 124.3(5) ?
O14 C14A C18A . . 121.7(4) ?
O22 C16 C15 . . 123.4(5) ?
O22 C16 C17 . . 116.0(5) ?
C15 C16 C17 . . 120.6(5) ?
C18 C17 O24 . . 118.1(5) ?
C18 C17 C16 . . 119.2(5) ?
O24 C17 C16 . . 122.0(5) ?
O26 C18 C17 . . 118.2(5) ?
O26 C18 C18A . . 120.1(4) ?
C17 C18 C18A . . 121.8(4) ?
O28 C19 C19A . . 120.2(4) ?
O28 C19 C18A . . 123.4(4) ?
C19A C19 C18A . . 116.3(4) ?
C14A C18A C18 . . 115.5(4) ?
C14A C18A C19 . . 119.0(4) ?
C18 C18A C19 . . 125.5(4) ?
C13A C19A C19 . . 119.3(4) ?
C13A C19A C19B . . 118.1(4) ?
C19 C19A C19B . . 122.6(4) ?
C19A C19B C19C . . 113.6(4) ?
C19A C19B C6A . . 110.8(4) ?
C19C C19B C6A . . 110.8(4) ?
C19A C19B H19B . . 107.100000 ?
C19C C19B H19B . . 107.100000 ?
C6A C19B H19B . . 107.100000 ?
C4A C19C C1 . . 117.2(5) ?
C4A C19C C19B . . 121.7(5) ?
C1 C19C C19B . . 121.1(4) ?
O20 C21 H21A . . 109.500000 ?
O20 C21 H21B . . 109.500000 ?
H21A C21 H21B . . 109.500000 ?
O20 C21 H21C . . 109.500000 ?
H21A C21 H21C . . 109.500000 ?
H21B C21 H21C . . 109.500000 ?
O22 C23 H23A . . 109.500000 ?
O22 C23 H23B . . 109.500000 ?
H23A C23 H23B . . 109.500000 ?
O22 C23 H23C . . 109.500000 ?
H23A C23 H23C . . 109.500000 ?
H23B C23 H23C . . 109.500000 ?
O24 C25 H25A . . 109.500000 ?
O24 C25 H25B . . 109.500000 ?
H25A C25 H25B . . 109.500000 ?
O24 C25 H25C . . 109.500000 ?
H25A C25 H25C . . 109.500000 ?
H25B C25 H25C . . 109.500000 ?
O26 C27 H27A . . 109.500000 ?
O26 C27 H27B . . 109.500000 ?
H27A C27 H27B . . 109.500000 ?
O26 C27 H27C . . 109.500000 ?
H27A C27 H27C . . 109.500000 ?
H27B C27 H27C . . 109.500000 ?
C4A O5 C6 . . 114.8(4) ?
C8A O8 C7 . . 114.6(4) ?
C13A O13 C12B . . 119.2(4) ?
C13A O14 C14A . . 118.5(3) ?
C11 O20 C21 . . 117.9(6) ?
C16 O22 C23 . . 117.7(4) ?
C25 O24 C17 . . 119.4(7) ?
C18 O26 C27 . . 114.8(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
C19C C1 C2 C3 . . . . 0.6(8) ?
C1 C2 C3 C4 . . . . -0.9(9) ?
C2 C3 C4 C4A . . . . 0.1(9) ?
C3 C4 C4A O5 . . . . 178.6(5) ?
C3 C4 C4A C19C . . . . 0.9(8) ?
O8 C7 C6A C6 . . . . -57.6(5) ?
O8 C7 C6A C19B . . . . -177.0(4) ?
O8 C7 C6A C12B . . . . 60.7(5) ?
O5 C6 C6A C7 . . . . 176.5(4) ?
O5 C6 C6A C19B . . . . -62.7(5) ?
O5 C6 C6A C12B . . . . 58.7(5) ?
C10 C9 C8A O8 . . . . 179.9(6) ?
C10 C9 C8A C12A . . . . -1.6(9) ?
C8A C9 C10 C11 . . . . -0.1(10) ?
C9 C10 C11 C12 . . . . 1.4(10) ?
C9 C10 C11 O20 . . . . -177.3(6) ?
C10 C11 C12 C12A . . . . -1.1(9) ?
O20 C11 C12 C12A . . . . 177.7(5) ?
C11 C12 C12A C8A . . . . -0.5(8) ?
C11 C12 C12A C12B . . . . -175.5(5) ?
C9 C8A C12A C12 . . . . 1.8(8) ?
O8 C8A C12A C12 . . . . -179.8(5) ?
C9 C8A C12A C12B . . . . 176.8(5) ?
O8 C8A C12A C12B . . . . -4.8(8) ?
C12 C12A C12B O13 . . . . 66.1(5) ?
C8A C12A C12B O13 . . . . -108.7(5) ?
C12 C12A C12B C6A . . . . -170.0(4) ?
C8A C12A C12B C6A . . . . 15.2(6) ?
C7 C6A C12B O13 . . . . 78.0(5) ?
C6 C6A C12B O13 . . . . -163.7(4) ?
C19B C6A C12B O13 . . . . -43.9(5) ?
C7 C6A C12B C12A . . . . -40.9(5) ?
C6 C6A C12B C12A . . . . 77.4(5) ?
C19B C6A C12B C12A . . . . -162.8(4) ?
C16 C15 C14A O14 . . . . -178.8(4) ?
C16 C15 C14A C18A . . . . 2.3(8) ?
C14A C15 C16 O22 . . . . 178.9(5) ?
C14A C15 C16 C17 . . . . -0.1(8) ?
O22 C16 C17 C18 . . . . 178.3(5) ?
C15 C16 C17 C18 . . . . -2.7(9) ?
O22 C16 C17 O24 . . . . -11.0(9) ?
C15 C16 C17 O24 . . . . 168.0(6) ?
O24 C17 C18 O26 . . . . 13.8(9) ?
C16 C17 C18 O26 . . . . -175.1(5) ?
O24 C17 C18 C18A . . . . -167.6(6) ?
C16 C17 C18 C18A . . . . 3.4(9) ?
C15 C14A C18A C18 . . . . -1.6(8) ?
O14 C14A C18A C18 . . . . 179.6(4) ?
C15 C14A C18A C19 . . . . -179.1(5) ?
O14 C14A C18A C19 . . . . 2.1(7) ?
O26 C18 C18A C14A . . . . 177.2(5) ?
C17 C18 C18A C14A . . . . -1.3(8) ?
O26 C18 C18A C19 . . . . -5.5(8) ?
C17 C18 C18A C19 . . . . 176.0(5) ?
O28 C19 C18A C14A . . . . -175.0(5) ?
C19A C19 C18A C14A . . . . 4.6(7) ?
O28 C19 C18A C18 . . . . 7.7(8) ?
C19A C19 C18A C18 . . . . -172.6(5) ?
O13 C13A C19A C19 . . . . -174.8(5) ?
O14 C13A C19A C19 . . . . 3.8(7) ?
O13 C13A C19A C19B . . . . 2.6(7) ?
O14 C13A C19A C19B . . . . -178.7(4) ?
O28 C19 C19A C13A . . . . 172.2(5) ?
C18A C19 C19A C13A . . . . -7.5(7) ?
O28 C19 C19A C19B . . . . -5.2(7) ?
C18A C19 C19A C19B . . . . 175.1(4) ?
C13A C19A C19B C19C . . . . 95.7(5) ?
C19 C19A C19B C19C . . . . -86.9(5) ?
C13A C19A C19B C6A . . . . -29.7(6) ?
C19 C19A C19B C6A . . . . 147.8(4) ?
C7 C6A C19B C19A . . . . -71.5(5) ?
C6 C6A C19B C19A . . . . 168.8(4) ?
C12B C6A C19B C19A . . . . 48.9(5) ?
C7 C6A C19B C19C . . . . 161.6(4) ?
C6 C6A C19B C19C . . . . 41.9(5) ?
C12B C6A C19B C19C . . . . -78.0(5) ?
O5 C4A C19C C1 . . . . -178.7(4) ?
C4 C4A C19C C1 . . . . -1.2(7) ?
O5 C4A C19C C19B . . . . -0.3(7) ?
C4 C4A C19C C19B . . . . 177.2(4) ?
C2 C1 C19C C4A . . . . 0.4(7) ?
C2 C1 C19C C19B . . . . -178.0(5) ?
C19A C19B C19C C4A . . . . -138.5(4) ?
C6A C19B C19C C4A . . . . -13.1(6) ?
C19A C19B C19C C1 . . . . 39.9(6) ?
C6A C19B C19C C1 . . . . 165.2(4) ?
C4 C4A O5 C6 . . . . 164.1(4) ?
C19C C4A O5 C6 . . . . -18.2(6) ?
C6A C6 O5 C4A . . . . 50.4(5) ?
C9 C8A O8 C7 . . . . -158.6(5) ?
C12A C8A O8 C7 . . . . 23.0(7) ?
C6A C7 O8 C8A . . . . -52.0(6) ?
C19A C13A O13 C12B . . . . 3.8(7) ?
O14 C13A O13 C12B . . . . -175.1(4) ?
C12A C12B O13 C13A . . . . 141.3(4) ?
C6A C12B O13 C13A . . . . 18.0(6) ?
O13 C13A O14 C14A . . . . -177.9(4) ?
C19A C13A O14 C14A . . . . 3.1(7) ?
C15 C14A O14 C13A . . . . 175.0(4) ?
C18A C14A O14 C13A . . . . -6.1(7) ?
C12 C11 O20 C21 . . . . -169.1(7) ?
C10 C11 O20 C21 . . . . 9.7(11) ?
C15 C16 O22 C23 . . . . 1.0(8) ?
C17 C16 O22 C23 . . . . -180.0(5) ?
C18 C17 O24 C25 . . . . -121.6(8) ?
C16 C17 O24 C25 . . . . 67.6(9) ?
C17 C18 O26 C27 . . . . -92.1(7) ?
C18A C18 O26 C27 . . . . 89.3(7) ?

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
C7 H7A O28 5_656 0.97 2.29 3.190(6) 154.0 ?
C9 H9 O8 2_655 0.93 2.52 3.424(7) 162.9 ?
C12B H12B O14 7_656 0.98 2.53 3.436(6) 152.8 ?


loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_4e_O
_database_code_depnum_ccdc_archive 'CCDC 2408634'
loop_
_audit_author_name
_audit_author_address
'Attila Benyei'
;University of Debrecen
Hungary
;
_audit_update_record             
;
2025-07-10 deposited with the CCDC.	2026-04-24 downloaded from the CCDC.
;
_publcif_datablock.id            {f2963fef-b2e0-479e-92c7-3185004f57e6}

_chemical_name_systematic        ?
_chemical_name_common            'Kurtan KS-534'
_chemical_formula_moiety         'C30 H26 O9'
_chemical_formula_sum            'C30 H26 O9'
_chemical_formula_iupac          ?
_chemical_formula_weight         530.51
_chemical_absolute_configuration unk

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   12.3718(6)
_cell_length_b                   10.9412(5)
_cell_length_c                   18.5382(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.390(2)
_cell_angle_gamma                90
_cell_volume                     2507.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7838
_cell_measurement_theta_min      2.6913
_cell_measurement_theta_max      25.6219
_cell_measurement_temperature    295.00(10)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.170
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1112

_exptl_absorpt_coefficient_mu    0.104
_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  0.89
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      295.00(10)

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_source_power             0.07
_diffrn_source_current           1.4
_diffrn_source_voltage           50

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           ' Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror INCOATEC'

_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and π scan'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            34424
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_theta_min         2.49
_diffrn_reflns_theta_max         25.69
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22

_refine_special_details          
;

Refined as a 2-component inversion twin.
;

_reflns_number_total             9394
_reflns_number_gt                6156
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.977
_reflns_Friedel_fraction_max     0.976
_reflns_Friedel_fraction_full    0.979

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1202
_refine_ls_R_factor_gt           0.0737
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.2160
_refine_ls_goodness_of_fit_ref   1.558
_refine_ls_restrained_S_all      1.535
_refine_ls_number_reflns         9394
_refine_ls_number_parameters     712
_refine_ls_number_restraints     687
_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+2.2711P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.511
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.102(6)
_refine_ls_abs_structure_details 
;

Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   1.(4)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    Mercury
_computing_publication_material  'WinGX, PublCIF'

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 C1 0.1256(14) 0.1214(16) 0.3458(9) 0.066(4) Uani d . . . 1 . .
H H1 0.085327 0.172647 0.374383 0.079000 Uiso calc U . R 1 . .
C C2 0.1393(14) 0.1509(17) 0.2737(9) 0.071(4) Uani d . . . 1 . .
H H2 0.108699 0.222369 0.254958 0.085000 Uiso calc U . R 1 . .
C C3 0.1968(17) 0.0772(18) 0.2301(10) 0.080(5) Uani d . . . 1 . .
H H3 0.206698 0.098315 0.182260 0.096000 Uiso calc U . R 1 . .
C C4 0.2400(16) -0.0298(18) 0.2587(9) 0.072(4) Uani d . . . 1 . .
H H4 0.277601 -0.082374 0.229378 0.086000 Uiso calc U . R 1 . .
C C4A 0.2279(14) -0.0593(14) 0.3304(8) 0.060(3) Uani d . . . 1 . .
C C6 0.2503(13) -0.2077(14) 0.4211(8) 0.057(3) Uani d . . . 1 . .
H H6A 0.300634 -0.271244 0.436811 0.069000 Uiso calc U . R 1 . .
H H6B 0.178965 -0.244277 0.415987 0.069000 Uiso calc U . R 1 . .
C C7 0.2267(13) -0.1699(14) 0.5514(8) 0.056(3) Uani d . . . 1 . .
H H7A 0.226174 -0.107798 0.588736 0.067000 Uiso calc U . R 1 . .
H H7B 0.155727 -0.207585 0.548345 0.067000 Uiso calc U . R 1 . .
C C6A 0.2487(11) -0.1091(13) 0.4791(7) 0.046(3) Uani d . . . 1 . .
C C9 0.4875(13) -0.3003(13) 0.5945(7) 0.051(3) Uani d . . . 1 . .
H H9 0.466993 -0.368296 0.620676 0.062000 Uiso calc U . R 1 . .
C C8A 0.4103(12) -0.2272(13) 0.5637(7) 0.050(3) Uani d . . . 1 . .
C C10 0.5958(12) -0.2762(12) 0.5878(7) 0.050(3) Uani d . . . 1 . .
H H10 0.647622 -0.328307 0.608679 0.061000 Uiso calc U . R 1 . .
C C11 0.6279(12) -0.1727(12) 0.5494(7) 0.047(3) Uani d . . . 1 . .
C C12 0.5514(11) -0.0992(12) 0.5183(7) 0.040(3) Uani d . . . 1 . .
H H12 0.572642 -0.031004 0.492504 0.048000 Uiso calc U . R 1 . .
C C12A 0.4411(11) -0.1236(12) 0.5240(7) 0.042(3) Uani d . . . 1 . .
C C12B 0.3555(12) -0.0451(12) 0.4890(8) 0.045(3) Uani d . . . 1 . .
H H12B 0.379334 -0.020819 0.441313 0.054000 Uiso calc U . R 1 . .
C C14 0.3578(12) 0.2776(14) 0.6245(10) 0.082(5) Uani d . . . 1 . .
C C13A 0.2599(12) 0.1256(13) 0.5372(8) 0.050(3) Uani d . . . 1 . .
C C13B 0.2648(12) 0.2342(13) 0.5861(8) 0.056(3) Uani d . . . 1 . .
C C15 0.3517(14) 0.3810(15) 0.6668(10) 0.074(4) Uani d . . . 1 . .
C C16 0.2551(14) 0.4432(13) 0.6719(9) 0.059(3) Uani d . . . 1 . .
C C17 0.1615(12) 0.4009(14) 0.6354(8) 0.054(3) Uani d . . . 1 . .
H H17 0.095773 0.441014 0.639471 0.064000 Uiso calc U . R 1 . .
C C17A 0.1695(11) 0.2989(13) 0.5936(7) 0.051(3) Uani d . . . 1 . .
C C19 0.0690(13) 0.1605(14) 0.5144(9) 0.057(3) Uani d . . . 1 . .
C C19A 0.1657(11) 0.0930(13) 0.5045(7) 0.048(3) Uani d . . . 1 . .
C C19B 0.1605(12) -0.0176(13) 0.4552(8) 0.049(3) Uani d . . . 1 . .
H H19B 0.090110 -0.057088 0.460190 0.059000 Uiso calc U . R 1 . .
C C19C 0.1714(12) 0.0161(14) 0.3753(7) 0.052(3) Uani d . . . 1 . .
C C23 0.5191(13) 0.184(2) 0.6491(14) 0.159(10) Uani d . . . 1 . .
H H23A 0.572616 0.246967 0.657084 0.238000 Uiso calc U . R 1 . .
H H23B 0.548868 0.119309 0.621440 0.238000 Uiso calc U . R 1 . .
H H23C 0.497654 0.153070 0.694768 0.238000 Uiso calc U . R 1 . .
C C25 0.4554(19) 0.435(2) 0.7635(10) 0.123(8) Uani d . . . 1 . .
H H25A 0.432177 0.512465 0.781705 0.185000 Uiso calc U . R 1 . .
H H25B 0.528490 0.419486 0.780447 0.185000 Uiso calc U . R 1 . .
H H25C 0.409057 0.371591 0.780304 0.185000 Uiso calc U . R 1 . .
C C27 0.1623(16) 0.6164(17) 0.7169(10) 0.076(5) Uani d . . . 1 . .
H H27A 0.177101 0.687454 0.746105 0.115000 Uiso calc U . R 1 . .
H H27B 0.107057 0.568424 0.738267 0.115000 Uiso calc U . R 1 . .
H H27C 0.137958 0.641366 0.669318 0.115000 Uiso calc U . R 1 . .
C C51 0.8892(12) 0.6208(15) 0.6196(8) 0.058(3) Uani d . . . 1 . .
H H51 0.927439 0.673066 0.590435 0.070000 Uiso calc U . R 1 . .
C C52 0.8785(17) 0.6502(19) 0.6901(10) 0.080(5) Uani d . . . 1 . .
H H52 0.911296 0.719960 0.709568 0.096000 Uiso calc U . R 1 . .
C C53 0.8169(18) 0.5733(19) 0.7330(10) 0.086(5) Uani d . . . 1 . .
H H53 0.808396 0.593576 0.781104 0.103000 Uiso calc U . R 1 . .
C C54 0.7702(17) 0.4721(19) 0.7066(10) 0.077(5) Uani d . . . 1 . .
H H54 0.728833 0.422825 0.735596 0.092000 Uiso calc U . R 1 . .
C C54A 0.7848(13) 0.4414(14) 0.6343(8) 0.058(3) Uani d . . . 1 . .
C C56 0.7567(12) 0.2913(14) 0.5422(7) 0.056(3) Uani d . . . 1 . .
H H56A 0.700566 0.233869 0.526852 0.067000 Uiso calc U . R 1 . .
H H56B 0.824872 0.247529 0.544991 0.067000 Uiso calc U . R 1 . .
C C57 0.7888(13) 0.3321(13) 0.4150(8) 0.054(3) Uani d . . . 1 . .
H H57A 0.791659 0.393800 0.377538 0.065000 Uiso calc U . R 1 . .
H H57B 0.859246 0.293368 0.419739 0.065000 Uiso calc U . R 1 . .
C C56A 0.7629(12) 0.3925(13) 0.4859(7) 0.048(3) Uani d . . . 1 . .
C C59 0.5232(12) 0.1966(13) 0.3711(7) 0.053(3) Uani d . . . 1 . .
H H59 0.543718 0.127263 0.346050 0.063000 Uiso calc U . R 1 . .
C C58A 0.6010(11) 0.2750(12) 0.4029(6) 0.046(3) Uani d . . . 1 . .
C C60 0.4161(12) 0.2244(13) 0.3777(7) 0.054(3) Uani d . . . 1 . .
H H60 0.363711 0.173485 0.356423 0.064000 Uiso calc U . R 1 . .
C C61 0.3840(12) 0.3265(12) 0.4153(7) 0.049(3) Uani d . . . 1 . .
C C62 0.4622(12) 0.4019(13) 0.4483(8) 0.049(3) Uani d . . . 1 . .
H H62 0.441678 0.470175 0.474330 0.059000 Uiso calc U . R 1 . .
C C62A 0.5709(12) 0.3744(12) 0.4420(7) 0.045(3) Uani d . . . 1 . .
C C62B 0.6536(12) 0.4572(12) 0.4771(7) 0.045(3) Uani d . . . 1 . .
H H62B 0.629573 0.482241 0.524592 0.053000 Uiso calc U . R 1 . .
C C64 0.6499(11) 0.7878(13) 0.3473(7) 0.055(3) Uani d . . D 1 . .
C C63A 0.7512(11) 0.6297(13) 0.4248(8) 0.048(3) Uani d . . . 1 . .
C C63B 0.7455(11) 0.7353(13) 0.3812(7) 0.050(3) Uani d . . . 1 . .
C C65 0.6565(12) 0.8909(13) 0.3044(7) 0.051(3) Uani d . . . 1 . .
C C66 0.7579(14) 0.9484(13) 0.2956(9) 0.058(3) Uani d . . . 1 . .
C C67 0.8464(13) 0.9047(14) 0.3311(8) 0.060(4) Uani d . . . 1 . .
H H67 0.912138 0.945248 0.327922 0.072000 Uiso calc U . R 1 . .
C C67A 0.8407(11) 0.7988(14) 0.3727(7) 0.050(3) Uani d . . . 1 . .
C C69 0.9434(13) 0.6614(14) 0.4506(9) 0.057(3) Uani d . . . 1 . .
C C69A 0.8445(12) 0.5948(14) 0.4615(7) 0.048(3) Uani d . . . 1 . .
C C69B 0.8517(12) 0.4840(13) 0.5087(8) 0.050(3) Uani d . . . 1 . .
H H69B 0.921904 0.445050 0.501911 0.059000 Uiso calc U . R 1 . .
C C69C 0.8436(12) 0.5127(14) 0.5894(7) 0.050(3) Uani d . . . 1 . .
C C71 0.2388(14) 0.4616(16) 0.4415(12) 0.076(5) Uani d . . . 1 . .
H H71A 0.161452 0.467553 0.436442 0.114000 Uiso calc U . R 1 . .
H H71B 0.271033 0.524470 0.413341 0.114000 Uiso calc U . R 1 . .
H H71C 0.261210 0.471561 0.491381 0.114000 Uiso calc U . R 1 . .
C C73 0.4985(16) 0.6678(15) 0.3073(8) 0.096(5) Uani d . . D 1 . .
H H73A 0.429166 0.638975 0.321303 0.144000 Uiso calc U . R 1 . .
H H73B 0.489630 0.715914 0.264133 0.144000 Uiso calc U . R 1 . .
H H73C 0.544594 0.599339 0.298438 0.144000 Uiso calc U . R 1 . .
C C75 0.5439(16) 0.943(2) 0.1993(10) 0.102(7) Uani d . . . 1 . .
H H75A 0.607265 0.974338 0.177405 0.153000 Uiso calc U . R 1 . .
H H75B 0.483432 0.995297 0.187384 0.153000 Uiso calc U . R 1 . .
H H75C 0.528994 0.862117 0.181593 0.153000 Uiso calc U . R 1 . .
C C77 0.8529(16) 1.1166(17) 0.2485(12) 0.086(5) Uani d . . . 1 . .
H H77A 0.842095 1.186455 0.217762 0.129000 Uiso calc U . R 1 . .
H H77B 0.907397 1.064771 0.229451 0.129000 Uiso calc U . R 1 . .
H H77C 0.875685 1.143141 0.296131 0.129000 Uiso calc U . R 1 . .
C C121 0.7741(16) -0.0403(15) 0.5229(12) 0.080(5) Uani d . . . 1 . .
H H12A 0.851697 -0.040509 0.523555 0.120000 Uiso calc U . R 1 . .
H H12C 0.749660 0.022466 0.554491 0.120000 Uiso calc U . R 1 . .
H H12D 0.746151 -0.024987 0.474635 0.120000 Uiso calc U . R 1 . .
O O5 0.2803(10) -0.1637(10) 0.3526(5) 0.068(3) Uani d . . . 1 . .
O O8 0.3039(8) -0.2587(9) 0.5710(6) 0.060(2) Uani d . . . 1 . .
O O13 0.3526(8) 0.0637(8) 0.5343(6) 0.056(3) Uani d . . . 1 . .
O O18 0.0736(8) 0.2627(9) 0.5577(5) 0.057(2) Uani d . . . 1 . .
O O20 0.7370(8) -0.1545(9) 0.5462(6) 0.060(3) Uani d . . . 1 . .
O O22 0.4494(10) 0.2223(13) 0.6200(10) 0.197(8) Uani d . . . 1 . .
O O24 0.4503(11) 0.4372(11) 0.6908(7) 0.078(3) Uani d . . . 1 . .
O O26 0.2552(11) 0.5476(10) 0.7127(7) 0.077(3) Uani d . . . 1 . .
O O28 -0.0207(8) 0.1369(11) 0.4894(7) 0.075(3) Uani d . . . 1 . .
O O55 0.7341(10) 0.3365(10) 0.6118(6) 0.072(3) Uani d . . . 1 . .
O O58 0.7078(8) 0.2412(9) 0.3942(6) 0.060(2) Uani d . . . 1 . .
O O62 0.2727(9) 0.3444(10) 0.4168(6) 0.064(3) Uani d . . . 1 . .
O O63 0.6591(8) 0.5648(8) 0.4301(6) 0.054(2) Uani d . . . 1 . .
O O68 0.9349(8) 0.7646(9) 0.4063(6) 0.066(3) Uani d . . . 1 . .
O O72 0.5454(7) 0.7398(7) 0.3628(4) 0.0524(19) Uani d . . . 1 . .
O O74 0.5619(10) 0.9394(10) 0.2754(6) 0.072(3) Uani d . . . 1 . .
O O76 0.7517(10) 1.0488(10) 0.2520(7) 0.073(3) Uani d . . . 1 . .
O O78 1.0315(8) 0.6367(10) 0.4774(7) 0.072(3) 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
C1 C19C . 1.39(2) ?
C1 C2 . 1.39(2) ?
C1 H1 . 0.930000 ?
C2 C3 . 1.36(3) ?
C2 H2 . 0.930000 ?
C3 C4 . 1.38(3) ?
C3 H3 . 0.930000 ?
C4 C4A . 1.38(2) ?
C4 H4 . 0.930000 ?
C4A O5 . 1.368(19) ?
C4A C19C . 1.38(2) ?
C6 O5 . 1.422(17) ?
C6 C6A . 1.52(2) ?
C6 H6A . 0.970000 ?
C6 H6B . 0.970000 ?
C7 O8 . 1.400(17) ?
C7 C6A . 1.530(19) ?
C7 H7A . 0.970000 ?
C7 H7B . 0.970000 ?
C6A C12B . 1.50(2) ?
C6A C19B . 1.53(2) ?
C9 C8A . 1.354(19) ?
C9 C10 . 1.38(2) ?
C9 H9 . 0.930000 ?
C8A O8 . 1.372(17) ?
C8A C12A . 1.414(18) ?
C10 C11 . 1.40(2) ?
C10 H10 . 0.930000 ?
C11 C12 . 1.353(18) ?
C11 O20 . 1.368(18) ?
C12 C12A . 1.399(19) ?
C12 H12 . 0.930000 ?
C12A C12B . 1.491(19) ?
C12B O13 . 1.459(16) ?
C12B H12B . 0.980000 ?
C14 O22 . 1.290(18) ?
C14 C15 . 1.38(2) ?
C14 C13B . 1.41(2) ?
C13A O13 . 1.336(17) ?
C13A C19A . 1.34(2) ?
C13A C13B . 1.49(2) ?
C13B C17A . 1.39(2) ?
C15 C16 . 1.38(2) ?
C15 O24 . 1.42(2) ?
C16 O26 . 1.371(18) ?
C16 C17 . 1.39(2) ?
C17 C17A . 1.37(2) ?
C17 H17 . 0.930000 ?
C17A O18 . 1.394(17) ?
C19 O28 . 1.212(18) ?
C19 O18 . 1.376(18) ?
C19 C19A . 1.42(2) ?
C19A C19B . 1.52(2) ?
C19B C19C . 1.54(2) ?
C19B H19B . 0.980000 ?
C23 O22 . 1.08(2) ?
C23 H23A . 0.960000 ?
C23 H23B . 0.960000 ?
C23 H23C . 0.960000 ?
C25 O24 . 1.35(2) ?
C25 H25A . 0.960000 ?
C25 H25B . 0.960000 ?
C25 H25C . 0.960000 ?
C27 O26 . 1.38(2) ?
C27 H27A . 0.960000 ?
C27 H27B . 0.960000 ?
C27 H27C . 0.960000 ?
C51 C52 . 1.36(2) ?
C51 C69C . 1.42(2) ?
C51 H51 . 0.930000 ?
C52 C53 . 1.40(3) ?
C52 H52 . 0.930000 ?
C53 C54 . 1.33(3) ?
C53 H53 . 0.930000 ?
C54 C54A . 1.40(2) ?
C54 H54 . 0.930000 ?
C54A O55 . 1.366(19) ?
C54A C69C . 1.37(2) ?
C56 O55 . 1.420(17) ?
C56 C56A . 1.52(2) ?
C56 H56A . 0.970000 ?
C56 H56B . 0.970000 ?
C57 O58 . 1.453(17) ?
C57 C56A . 1.52(2) ?
C57 H57A . 0.970000 ?
C57 H57B . 0.970000 ?
C56A C62B . 1.53(2) ?
C56A C69B . 1.53(2) ?
C59 C60 . 1.37(2) ?
C59 C58A . 1.402(19) ?
C59 H59 . 0.930000 ?
C58A C62A . 1.368(18) ?
C58A O58 . 1.387(17) ?
C60 C61 . 1.38(2) ?
C60 H60 . 0.930000 ?
C61 O62 . 1.391(19) ?
C61 C62 . 1.39(2) ?
C62 C62A . 1.39(2) ?
C62 H62 . 0.930000 ?
C62A C62B . 1.49(2) ?
C62B O63 . 1.467(16) ?
C62B H62B . 0.980000 ?
C64 C65 . 1.38(2) ?
C64 C63B . 1.44(2) ?
C64 O72 . 1.436(16) ?
C63A O63 . 1.350(17) ?
C63A C69A . 1.37(2) ?
C63A C63B . 1.41(2) ?
C63B C67A . 1.38(2) ?
C65 O74 . 1.374(18) ?
C65 C66 . 1.42(2) ?
C66 C67 . 1.34(2) ?
C66 O76 . 1.363(19) ?
C67 C67A . 1.39(2) ?
C67 H67 . 0.930000 ?
C67A O68 . 1.352(17) ?
C69 O78 . 1.210(18) ?
C69 O68 . 1.397(18) ?
C69 C69A . 1.45(2) ?
C69A C69B . 1.50(2) ?
C69B C69C . 1.54(2) ?
C69B H69B . 0.980000 ?
C71 O62 . 1.432(19) ?
C71 H71A . 0.960000 ?
C71 H71B . 0.960000 ?
C71 H71C . 0.960000 ?
C73 O72 . 1.401(15) ?
C73 H73A . 0.960000 ?
C73 H73B . 0.960000 ?
C73 H73C . 0.960000 ?
C75 O74 . 1.42(2) ?
C75 H75A . 0.960000 ?
C75 H75B . 0.960000 ?
C75 H75C . 0.960000 ?
C77 O76 . 1.46(2) ?
C77 H77A . 0.960000 ?
C77 H77B . 0.960000 ?
C77 H77C . 0.960000 ?
C121 O20 . 1.405(19) ?
C121 H12A . 0.960000 ?
C121 H12C . 0.960000 ?
C121 H12D . 0.960000 ?

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
C19C C1 C2 . . 120.5(18) ?
C19C C1 H1 . . 119.800000 ?
C2 C1 H1 . . 119.800000 ?
C3 C2 C1 . . 121.3(17) ?
C3 C2 H2 . . 119.300000 ?
C1 C2 H2 . . 119.300000 ?
C2 C3 C4 . . 118.4(17) ?
C2 C3 H3 . . 120.800000 ?
C4 C3 H3 . . 120.800000 ?
C4A C4 C3 . . 120.7(18) ?
C4A C4 H4 . . 119.600000 ?
C3 C4 H4 . . 119.600000 ?
O5 C4A C4 . . 114.6(16) ?
O5 C4A C19C . . 124.2(13) ?
C4 C4A C19C . . 121.2(16) ?
O5 C6 C6A . . 113.7(12) ?
O5 C6 H6A . . 108.800000 ?
C6A C6 H6A . . 108.800000 ?
O5 C6 H6B . . 108.800000 ?
C6A C6 H6B . . 108.800000 ?
H6A C6 H6B . . 107.700000 ?
O8 C7 C6A . . 112.6(12) ?
O8 C7 H7A . . 109.100000 ?
C6A C7 H7A . . 109.100000 ?
O8 C7 H7B . . 109.100000 ?
C6A C7 H7B . . 109.100000 ?
H7A C7 H7B . . 107.800000 ?
C12B C6A C6 . . 112.3(12) ?
C12B C6A C7 . . 106.5(12) ?
C6 C6A C7 . . 108.6(12) ?
C12B C6A C19B . . 110.1(11) ?
C6 C6A C19B . . 106.7(12) ?
C7 C6A C19B . . 112.8(12) ?
C8A C9 C10 . . 121.5(13) ?
C8A C9 H9 . . 119.300000 ?
C10 C9 H9 . . 119.300000 ?
C9 C8A O8 . . 118.3(12) ?
C9 C8A C12A . . 119.4(13) ?
O8 C8A C12A . . 122.3(12) ?
C9 C10 C11 . . 119.8(13) ?
C9 C10 H10 . . 120.100000 ?
C11 C10 H10 . . 120.100000 ?
C12 C11 O20 . . 124.7(12) ?
C12 C11 C10 . . 119.2(13) ?
O20 C11 C10 . . 116.1(12) ?
C11 C12 C12A . . 121.5(12) ?
C11 C12 H12 . . 119.300000 ?
C12A C12 H12 . . 119.300000 ?
C12 C12A C8A . . 118.5(12) ?
C12 C12A C12B . . 122.4(11) ?
C8A C12A C12B . . 119.1(12) ?
O13 C12B C12A . . 104.7(11) ?
O13 C12B C6A . . 114.1(11) ?
C12A C12B C6A . . 113.0(11) ?
O13 C12B H12B . . 108.300000 ?
C12A C12B H12B . . 108.300000 ?
C6A C12B H12B . . 108.300000 ?
O22 C14 C15 . . 119.3(14) ?
O22 C14 C13B . . 120.6(14) ?
C15 C14 C13B . . 120.0(13) ?
O13 C13A C19A . . 125.4(13) ?
O13 C13A C13B . . 114.5(12) ?
C19A C13A C13B . . 120.0(13) ?
C17A C13B C14 . . 117.2(14) ?
C17A C13B C13A . . 116.9(13) ?
C14 C13B C13A . . 125.9(12) ?
C14 C15 C16 . . 120.6(15) ?
C14 C15 O24 . . 117.8(15) ?
C16 C15 O24 . . 120.0(14) ?
O26 C16 C15 . . 117.8(15) ?
O26 C16 C17 . . 121.8(15) ?
C15 C16 C17 . . 120.4(14) ?
C17A C17 C16 . . 117.9(14) ?
C17A C17 H17 . . 121.000000 ?
C16 C17 H17 . . 121.000000 ?
C17 C17A C13B . . 123.8(14) ?
C17 C17A O18 . . 115.1(12) ?
C13B C17A O18 . . 121.1(13) ?
O28 C19 O18 . . 114.3(14) ?
O28 C19 C19A . . 126.9(15) ?
O18 C19 C19A . . 118.8(14) ?
C13A C19A C19 . . 121.5(14) ?
C13A C19A C19B . . 120.0(13) ?
C19 C19A C19B . . 118.5(13) ?
C19A C19B C6A . . 109.6(12) ?
C19A C19B C19C . . 112.7(11) ?
C6A C19B C19C . . 110.2(12) ?
C19A C19B H19B . . 108.100000 ?
C6A C19B H19B . . 108.100000 ?
C19C C19B H19B . . 108.100000 ?
C4A C19C C1 . . 117.8(14) ?
C4A C19C C19B . . 120.3(13) ?
C1 C19C C19B . . 121.9(14) ?
O22 C23 H23A . . 109.500000 ?
O22 C23 H23B . . 109.500000 ?
H23A C23 H23B . . 109.500000 ?
O22 C23 H23C . . 109.500000 ?
H23A C23 H23C . . 109.500000 ?
H23B C23 H23C . . 109.500000 ?
O24 C25 H25A . . 109.500000 ?
O24 C25 H25B . . 109.500000 ?
H25A C25 H25B . . 109.500000 ?
O24 C25 H25C . . 109.500000 ?
H25A C25 H25C . . 109.500000 ?
H25B C25 H25C . . 109.500000 ?
O26 C27 H27A . . 109.500000 ?
O26 C27 H27B . . 109.500000 ?
H27A C27 H27B . . 109.500000 ?
O26 C27 H27C . . 109.500000 ?
H27A C27 H27C . . 109.500000 ?
H27B C27 H27C . . 109.500000 ?
C52 C51 C69C . . 121.7(18) ?
C52 C51 H51 . . 119.100000 ?
C69C C51 H51 . . 119.100000 ?
C51 C52 C53 . . 118.7(18) ?
C51 C52 H52 . . 120.700000 ?
C53 C52 H52 . . 120.700000 ?
C54 C53 C52 . . 121.9(17) ?
C54 C53 H53 . . 119.100000 ?
C52 C53 H53 . . 119.100000 ?
C53 C54 C54A . . 118.6(19) ?
C53 C54 H54 . . 120.700000 ?
C54A C54 H54 . . 120.700000 ?
O55 C54A C69C . . 122.7(13) ?
O55 C54A C54 . . 114.8(16) ?
C69C C54A C54 . . 122.5(16) ?
O55 C56 C56A . . 112.7(12) ?
O55 C56 H56A . . 109.000000 ?
C56A C56 H56A . . 109.000000 ?
O55 C56 H56B . . 109.000000 ?
C56A C56 H56B . . 109.000000 ?
H56A C56 H56B . . 107.800000 ?
O58 C57 C56A . . 111.1(12) ?
O58 C57 H57A . . 109.400000 ?
C56A C57 H57A . . 109.400000 ?
O58 C57 H57B . . 109.400000 ?
C56A C57 H57B . . 109.400000 ?
H57A C57 H57B . . 108.000000 ?
C57 C56A C56 . . 107.2(11) ?
C57 C56A C62B . . 109.0(12) ?
C56 C56A C62B . . 109.8(12) ?
C57 C56A C69B . . 110.4(12) ?
C56 C56A C69B . . 110.0(12) ?
C62B C56A C69B . . 110.3(11) ?
C60 C59 C58A . . 118.4(12) ?
C60 C59 H59 . . 120.800000 ?
C58A C59 H59 . . 120.800000 ?
C62A C58A O58 . . 123.7(12) ?
C62A C58A C59 . . 120.8(13) ?
O58 C58A C59 . . 115.4(11) ?
C59 C60 C61 . . 121.6(13) ?
C59 C60 H60 . . 119.200000 ?
C61 C60 H60 . . 119.200000 ?
C60 C61 O62 . . 115.3(13) ?
C60 C61 C62 . . 119.4(14) ?
O62 C61 C62 . . 125.3(13) ?
C62A C62 C61 . . 119.5(13) ?
C62A C62 H62 . . 120.300000 ?
C61 C62 H62 . . 120.300000 ?
C58A C62A C62 . . 120.2(13) ?
C58A C62A C62B . . 121.1(13) ?
C62 C62A C62B . . 118.7(12) ?
O63 C62B C62A . . 106.1(11) ?
O63 C62B C56A . . 111.8(11) ?
C62A C62B C56A . . 110.6(11) ?
O63 C62B H62B . . 109.400000 ?
C62A C62B H62B . . 109.400000 ?
C56A C62B H62B . . 109.400000 ?
C65 C64 C63B . . 120.7(13) ?
C65 C64 O72 . . 119.2(12) ?
C63B C64 O72 . . 119.9(12) ?
O63 C63A C69A . . 120.8(13) ?
O63 C63A C63B . . 116.8(12) ?
C69A C63A C63B . . 122.4(13) ?
C67A C63B C63A . . 117.0(13) ?
C67A C63B C64 . . 116.0(13) ?
C63A C63B C64 . . 126.8(13) ?
O74 C65 C64 . . 118.0(14) ?
O74 C65 C66 . . 121.8(13) ?
C64 C65 C66 . . 120.1(14) ?
C67 C66 O76 . . 127.0(15) ?
C67 C66 C65 . . 119.5(14) ?
O76 C66 C65 . . 113.4(15) ?
C66 C67 C67A . . 120.5(15) ?
C66 C67 H67 . . 119.700000 ?
C67A C67 H67 . . 119.700000 ?
O68 C67A C63B . . 122.0(13) ?
O68 C67A C67 . . 115.0(13) ?
C63B C67A C67 . . 123.0(14) ?
O78 C69 O68 . . 117.8(14) ?
O78 C69 C69A . . 125.7(15) ?
O68 C69 C69A . . 116.5(14) ?
C63A C69A C69 . . 119.3(14) ?
C63A C69A C69B . . 123.1(13) ?
C69 C69A C69B . . 117.4(13) ?
C69A C69B C56A . . 110.1(12) ?
C69A C69B C69C . . 113.5(12) ?
C56A C69B C69C . . 109.1(12) ?
C69A C69B H69B . . 108.000000 ?
C56A C69B H69B . . 108.000000 ?
C69C C69B H69B . . 108.000000 ?
C54A C69C C51 . . 116.5(13) ?
C54A C69C C69B . . 122.2(13) ?
C51 C69C C69B . . 121.0(14) ?
O62 C71 H71A . . 109.500000 ?
O62 C71 H71B . . 109.500000 ?
H71A C71 H71B . . 109.500000 ?
O62 C71 H71C . . 109.500000 ?
H71A C71 H71C . . 109.500000 ?
H71B C71 H71C . . 109.500000 ?
O72 C73 H73A . . 109.500000 ?
O72 C73 H73B . . 109.500000 ?
H73A C73 H73B . . 109.500000 ?
O72 C73 H73C . . 109.500000 ?
H73A C73 H73C . . 109.500000 ?
H73B C73 H73C . . 109.500000 ?
O74 C75 H75A . . 109.500000 ?
O74 C75 H75B . . 109.500000 ?
H75A C75 H75B . . 109.500000 ?
O74 C75 H75C . . 109.500000 ?
H75A C75 H75C . . 109.500000 ?
H75B C75 H75C . . 109.500000 ?
O76 C77 H77A . . 109.500000 ?
O76 C77 H77B . . 109.500000 ?
H77A C77 H77B . . 109.500000 ?
O76 C77 H77C . . 109.500000 ?
H77A C77 H77C . . 109.500000 ?
H77B C77 H77C . . 109.500000 ?
O20 C121 H12A . . 109.500000 ?
O20 C121 H12C . . 109.500000 ?
H12A C121 H12C . . 109.500000 ?
O20 C121 H12D . . 109.500000 ?
H12A C121 H12D . . 109.500000 ?
H12C C121 H12D . . 109.500000 ?
C4A O5 C6 . . 114.4(12) ?
C8A O8 C7 . . 116.5(10) ?
C13A O13 C12B . . 118.7(11) ?
C19 O18 C17A . . 121.6(11) ?
C11 O20 C121 . . 118.6(12) ?
C23 O22 C14 . . 146.(2) ?
C25 O24 C15 . . 108.0(16) ?
C16 O26 C27 . . 120.3(14) ?
C54A O55 C56 . . 117.8(13) ?
C58A O58 C57 . . 115.9(10) ?
C61 O62 C71 . . 115.8(12) ?
C63A O63 C62B . . 121.7(11) ?
C67A O68 C69 . . 122.5(12) ?
C73 O72 C64 . . 114.1(10) ?
C65 O74 C75 . . 119.7(13) ?
C66 O76 C77 . . 114.1(14) ?

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
C19C C1 C2 C3 . . . . 1.(3) ?
C1 C2 C3 C4 . . . . 1.(3) ?
C2 C3 C4 C4A . . . . -2.(3) ?
C3 C4 C4A O5 . . . . -176.1(16) ?
C3 C4 C4A C19C . . . . 1.(3) ?
O5 C6 C6A C12B . . . . -56.9(17) ?
O5 C6 C6A C7 . . . . -174.3(13) ?
O5 C6 C6A C19B . . . . 63.8(15) ?
O8 C7 C6A C12B . . . . -62.8(15) ?
O8 C7 C6A C6 . . . . 58.3(16) ?
O8 C7 C6A C19B . . . . 176.4(12) ?
C10 C9 C8A O8 . . . . 178.2(13) ?
C10 C9 C8A C12A . . . . 0.(2) ?
C8A C9 C10 C11 . . . . 1.(2) ?
C9 C10 C11 C12 . . . . -1.2(19) ?
C9 C10 C11 O20 . . . . 179.1(13) ?
O20 C11 C12 C12A . . . . -179.9(13) ?
C10 C11 C12 C12A . . . . 0.5(19) ?
C11 C12 C12A C8A . . . . 0.(2) ?
C11 C12 C12A C12B . . . . -178.9(12) ?
C9 C8A C12A C12 . . . . -1.(2) ?
O8 C8A C12A C12 . . . . -178.9(13) ?
C9 C8A C12A C12B . . . . 178.7(13) ?
O8 C8A C12A C12B . . . . 0.4(19) ?
C12 C12A C12B O13 . . . . -75.8(15) ?
C8A C12A C12B O13 . . . . 104.9(13) ?
C12 C12A C12B C6A . . . . 159.5(13) ?
C8A C12A C12B C6A . . . . -19.9(17) ?
C6 C6A C12B O13 . . . . 169.7(11) ?
C7 C6A C12B O13 . . . . -71.7(14) ?
C19B C6A C12B O13 . . . . 50.9(15) ?
C6 C6A C12B C12A . . . . -70.9(15) ?
C7 C6A C12B C12A . . . . 47.8(15) ?
C19B C6A C12B C12A . . . . 170.3(11) ?
O22 C14 C13B C17A . . . . -179.9(18) ?
C15 C14 C13B C17A . . . . 0.(3) ?
O22 C14 C13B C13A . . . . -1.(3) ?
C15 C14 C13B C13A . . . . 178.6(15) ?
O13 C13A C13B C17A . . . . -177.3(13) ?
C19A C13A C13B C17A . . . . -2.(2) ?
O13 C13A C13B C14 . . . . 4.(2) ?
C19A C13A C13B C14 . . . . 179.2(16) ?
O22 C14 C15 C16 . . . . 179.1(19) ?
C13B C14 C15 C16 . . . . 0.(3) ?
O22 C14 C15 O24 . . . . 14.(3) ?
C13B C14 C15 O24 . . . . -165.8(16) ?
C14 C15 C16 O26 . . . . -177.7(16) ?
O24 C15 C16 O26 . . . . -13.(3) ?
C14 C15 C16 C17 . . . . 1.(3) ?
O24 C15 C16 C17 . . . . 166.6(14) ?
O26 C16 C17 C17A . . . . 177.5(14) ?
C15 C16 C17 C17A . . . . -2.(2) ?
C16 C17 C17A C13B . . . . 1.(2) ?
C16 C17 C17A O18 . . . . -178.9(13) ?
C14 C13B C17A C17 . . . . 0.(2) ?
C13A C13B C17A C17 . . . . -179.0(13) ?
C14 C13B C17A O18 . . . . 179.9(14) ?
C13A C13B C17A O18 . . . . 1.(2) ?
O13 C13A C19A C19 . . . . 175.8(13) ?
C13B C13A C19A C19 . . . . 1.(2) ?
O13 C13A C19A C19B . . . . -5.(2) ?
C13B C13A C19A C19B . . . . -179.6(12) ?
O28 C19 C19A C13A . . . . -177.4(16) ?
O18 C19 C19A C13A . . . . 1.(2) ?
O28 C19 C19A C19B . . . . 3.(3) ?
O18 C19 C19A C19B . . . . -178.5(12) ?
C13A C19A C19B C6A . . . . 28.1(18) ?
C19 C19A C19B C6A . . . . -152.3(13) ?
C13A C19A C19B C19C . . . . -95.1(16) ?
C19 C19A C19B C19C . . . . 84.6(16) ?
C12B C6A C19B C19A . . . . -49.4(15) ?
C6 C6A C19B C19A . . . . -171.5(11) ?
C7 C6A C19B C19A . . . . 69.4(15) ?
C12B C6A C19B C19C . . . . 75.2(14) ?
C6 C6A C19B C19C . . . . -46.9(15) ?
C7 C6A C19B C19C . . . . -166.0(12) ?
O5 C4A C19C C1 . . . . 177.7(14) ?
C4 C4A C19C C1 . . . . 1.(2) ?
O5 C4A C19C C19B . . . . -2.(2) ?
C4 C4A C19C C19B . . . . -179.0(14) ?
C2 C1 C19C C4A . . . . -2.(2) ?
C2 C1 C19C C19B . . . . 178.3(14) ?
C19A C19B C19C C4A . . . . 142.9(14) ?
C6A C19B C19C C4A . . . . 20.1(19) ?
C19A C19B C19C C1 . . . . -37.3(19) ?
C6A C19B C19C C1 . . . . -160.0(14) ?
C69C C51 C52 C53 . . . . -3.(3) ?
C51 C52 C53 C54 . . . . 1.(3) ?
C52 C53 C54 C54A . . . . 1.(3) ?
C53 C54 C54A O55 . . . . -179.9(17) ?
C53 C54 C54A C69C . . . . -1.(3) ?
O58 C57 C56A C56 . . . . 57.7(16) ?
O58 C57 C56A C62B . . . . -61.1(15) ?
O58 C57 C56A C69B . . . . 177.5(11) ?
O55 C56 C56A C57 . . . . 179.2(13) ?
O55 C56 C56A C62B . . . . -62.5(16) ?
O55 C56 C56A C69B . . . . 59.2(16) ?
C60 C59 C58A C62A . . . . 2.(2) ?
C60 C59 C58A O58 . . . . 179.9(12) ?
C58A C59 C60 C61 . . . . -1.(2) ?
C59 C60 C61 O62 . . . . 179.1(13) ?
C59 C60 C61 C62 . . . . -1.(2) ?
C60 C61 C62 C62A . . . . 1.(2) ?
O62 C61 C62 C62A . . . . -179.2(13) ?
O58 C58A C62A C62 . . . . -179.9(13) ?
C59 C58A C62A C62 . . . . -3.(2) ?
O58 C58A C62A C62B . . . . 2.(2) ?
C59 C58A C62A C62B . . . . 179.0(13) ?
C61 C62 C62A C58A . . . . 1.(2) ?
C61 C62 C62A C62B . . . . 179.3(11) ?
C58A C62A C62B O63 . . . . 101.2(14) ?
C62 C62A C62B O63 . . . . -77.1(15) ?
C58A C62A C62B C56A . . . . -20.2(17) ?
C62 C62A C62B C56A . . . . 161.4(13) ?
C57 C56A C62B O63 . . . . -69.8(15) ?
C56 C56A C62B O63 . . . . 173.0(10) ?
C69B C56A C62B O63 . . . . 51.7(15) ?
C57 C56A C62B C62A . . . . 48.2(15) ?
C56 C56A C62B C62A . . . . -69.0(14) ?
C69B C56A C62B C62A . . . . 169.6(11) ?
O63 C63A C63B C67A . . . . -176.9(13) ?
C69A C63A C63B C67A . . . . 4.(2) ?
O63 C63A C63B C64 . . . . 6.(2) ?
C69A C63A C63B C64 . . . . -172.2(14) ?
C65 C64 C63B C67A . . . . 4.8(19) ?
O72 C64 C63B C67A . . . . -169.9(11) ?
C65 C64 C63B C63A . . . . -178.6(13) ?
O72 C64 C63B C63A . . . . 7.(2) ?
C63B C64 C65 O74 . . . . -177.8(12) ?
O72 C64 C65 O74 . . . . -3.2(18) ?
C63B C64 C65 C66 . . . . -2.(2) ?
O72 C64 C65 C66 . . . . 172.4(12) ?
O74 C65 C66 C67 . . . . 173.1(13) ?
C64 C65 C66 C67 . . . . -2.(2) ?
O74 C65 C66 O76 . . . . -5.(2) ?
C64 C65 C66 O76 . . . . -179.9(12) ?
O76 C66 C67 C67A . . . . -178.6(14) ?
C65 C66 C67 C67A . . . . 4.(2) ?
C63A C63B C67A O68 . . . . -2.(2) ?
C64 C63B C67A O68 . . . . 174.8(12) ?
C63A C63B C67A C67 . . . . -179.9(13) ?
C64 C63B C67A C67 . . . . -3.(2) ?
C66 C67 C67A O68 . . . . -179.4(13) ?
C66 C67 C67A C63B . . . . -1.(2) ?
O63 C63A C69A C69 . . . . 175.6(13) ?
C63B C63A C69A C69 . . . . -6.(2) ?
O63 C63A C69A C69B . . . . 1.(2) ?
C63B C63A C69A C69B . . . . 179.2(13) ?
O78 C69 C69A C63A . . . . -176.9(15) ?
O68 C69 C69A C63A . . . . 5.(2) ?
O78 C69 C69A C69B . . . . -2.(2) ?
O68 C69 C69A C69B . . . . -180.0(12) ?
C63A C69A C69B C56A . . . . 23.5(18) ?
C69 C69A C69B C56A . . . . -151.6(13) ?
C63A C69A C69B C69C . . . . -99.1(16) ?
C69 C69A C69B C69C . . . . 85.8(16) ?
C57 C56A C69B C69A . . . . 72.5(15) ?
C56 C56A C69B C69A . . . . -169.4(11) ?
C62B C56A C69B C69A . . . . -48.1(15) ?
C57 C56A C69B C69C . . . . -162.3(11) ?
C56 C56A C69B C69C . . . . -44.2(15) ?
C62B C56A C69B C69C . . . . 77.1(14) ?
O55 C54A C69C C51 . . . . 178.3(14) ?
C54 C54A C69C C51 . . . . 0.(2) ?
O55 C54A C69C C69B . . . . 4.(2) ?
C54 C54A C69C C69B . . . . -175.0(15) ?
C52 C51 C69C C54A . . . . 2.(2) ?
C52 C51 C69C C69B . . . . 177.0(14) ?
C69A C69B C69C C54A . . . . 138.7(14) ?
C56A C69B C69C C54A . . . . 15.5(19) ?
C69A C69B C69C C51 . . . . -35.7(19) ?
C56A C69B C69C C51 . . . . -158.8(13) ?
C4 C4A O5 C6 . . . . -167.7(14) ?
C19C C4A O5 C6 . . . . 16.(2) ?
C6A C6 O5 C4A . . . . -47.4(18) ?
C9 C8A O8 C7 . . . . 167.7(13) ?
C12A C8A O8 C7 . . . . -14.(2) ?
C6A C7 O8 C8A . . . . 46.1(18) ?
C19A C13A O13 C12B . . . . 4.(2) ?
C13B C13A O13 C12B . . . . 179.0(11) ?
C12A C12B O13 C13A . . . . -152.0(12) ?
C6A C12B O13 C13A . . . . -27.9(16) ?
O28 C19 O18 C17A . . . . 176.6(13) ?
C19A C19 O18 C17A . . . . -2.(2) ?
C17 C17A O18 C19 . . . . -179.1(13) ?
C13B C17A O18 C19 . . . . 1.(2) ?
C12 C11 O20 C121 . . . . 14.(2) ?
C10 C11 O20 C121 . . . . -166.2(14) ?
C15 C14 O22 C23 . . . . 49.(5) ?
C13B C14 O22 C23 . . . . -131.(4) ?
C14 C15 O24 C25 . . . . -119.1(18) ?
C16 C15 O24 C25 . . . . 75.(2) ?
C15 C16 O26 C27 . . . . 177.0(16) ?
C17 C16 O26 C27 . . . . -2.(2) ?
C69C C54A O55 C56 . . . . 9.(2) ?
C54 C54A O55 C56 . . . . -172.0(14) ?
C56A C56 O55 C54A . . . . -40.9(18) ?
C62A C58A O58 C57 . . . . -13.6(19) ?
C59 C58A O58 C57 . . . . 169.0(11) ?
C56A C57 O58 C58A . . . . 43.4(16) ?
C60 C61 O62 C71 . . . . -167.0(14) ?
C62 C61 O62 C71 . . . . 13.(2) ?
C69A C63A O63 C62B . . . . 2.(2) ?
C63B C63A O63 C62B . . . . -176.5(11) ?
C62A C62B O63 C63A . . . . -149.8(12) ?
C56A C62B O63 C63A . . . . -29.1(16) ?
C63B C67A O68 C69 . . . . 2.(2) ?
C67 C67A O68 C69 . . . . 179.5(13) ?
O78 C69 O68 C67A . . . . 178.7(14) ?
C69A C69 O68 C67A . . . . -3.(2) ?
C65 C64 O72 C73 . . . . 80.6(15) ?
C63B C64 O72 C73 . . . . -104.7(15) ?
C64 C65 O74 C75 . . . . -117.2(17) ?
C66 C65 O74 C75 . . . . 67.(2) ?
C67 C66 O76 C77 . . . . -4.(2) ?
C65 C66 O76 C77 . . . . 173.7(14) ?

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
C6 H6B O78 1_445 0.97 2.55 3.398(18) 146.3 ?
C7 H7B O78 1_445 0.97 2.61 3.451(19) 145.0 ?
C9 H9 O24 1_545 0.93 2.51 3.423(19) 168.7 ?
C23 H23A O55 . 0.96 2.41 3.24(3) 144.5 ?
C56 H56B O28 1_655 0.97 2.52 3.410(19) 152.7 ?
C57 H57B O28 1_655 0.97 2.58 3.428(19) 146.4 ?
C59 H59 O74 1_545 0.93 2.45 3.371(18) 169.4 ?
C71 H71A O78 1_455 0.96 2.59 3.29(2) 130.4 ?
C73 H73B O74 . 0.96 2.61 3.136(19) 114.8 ?
C75 H75A O76 . 0.96 2.36 2.95(3) 119.1 ?
C121 H12A O28 1_655 0.96 2.60 3.28(2) 127.8 ?

