# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_zyh_msy41619
_database_code_depnum_ccdc_archive 'CCDC 2180236'
loop_
_audit_author_name
_audit_author_address
'shuyuan Mo'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2024-10-26 deposited with the CCDC.	2024-11-27 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C26 H28 O13, 2(H2 O)'
_chemical_formula_sum            'C26 H32 O15'
_chemical_formula_iupac          ?
_chemical_formula_weight         584.51

_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                   7.3123(3)
_cell_length_b                   8.6811(4)
_cell_length_c                   22.3521(10)
_cell_angle_alpha                80.512(2)
_cell_angle_beta                 83.401(2)
_cell_angle_gamma                69.9830(10)
_cell_volume                     1312.31(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9941
_cell_measurement_theta_min      4.0184
_cell_measurement_theta_max      70.0612
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             616

_exptl_absorpt_coefficient_mu    1.054
_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  0.77
_exptl_absorpt_correction_T_max  0.98

_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            37650
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_theta_min         4.02
_diffrn_reflns_theta_max         70.32
_diffrn_reflns_theta_full        70.32
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27

_refine_special_details          
;
;

_reflns_number_total             4987
_reflns_number_gt                4313
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1118
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_number_reflns         4987
_refine_ls_number_parameters     381
_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)+(0.0526P)²+0.7533P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.546
_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
O O1 0.72174(17) 0.86853(14) 0.67960(5) 0.0209(2) Uani d . . . 1 . .
O O2 0.79428(19) 0.64662(16) 0.49352(6) 0.0271(3) Uani d . . . 1 . .
H H24 0.80152 0.560304 0.517873 0.041 Uiso calc U . R 1 . .
O O3 0.76843(18) 0.47367(15) 0.59632(6) 0.0248(3) Uani d . . . 1 . .
O O4 0.37092(16) 0.76582(15) 0.66530(5) 0.0214(3) Uani d . . . 1 . .
O O5 0.49938(16) 0.49503(13) 0.86975(5) 0.0189(2) Uani d . . . 1 . .
O O6 0.67044(17) 0.34469(14) 0.95274(5) 0.0188(2) Uani d . . . 1 . .
H H25 0.7161 0.41883 0.956644 0.028 Uiso calc U . R 1 . .
O O7 0.43458(16) 0.19432(14) 0.92780(5) 0.0193(2) Uani d . . . 1 . .
H H26 0.341845 0.187532 0.910614 0.029 Uiso calc U . R 1 . .
O O8 1.10576(17) 0.24117(15) 0.73051(6) 0.0251(3) Uani d . . . 1 . .
O O9 1.08389(16) 0.48180(14) 0.67105(5) 0.0211(3) Uani d . . . 1 . .
O O10 0.90846(17) 0.45860(14) 0.87681(5) 0.0201(2) Uani d . . . 1 . .
O O11 1.15174(16) 0.15214(14) 0.86767(6) 0.0218(3) Uani d . . . 1 . .
O O12 1.08018(16) -0.10574(14) 0.84121(6) 0.0213(3) Uani d . . . 1 . .
H H27 1.1609 -0.106569 0.865238 0.032 Uiso calc U . R 1 . .
O O13 0.68322(18) -0.08580(16) 0.86739(7) 0.0293(3) Uani d . . . 1 . .
H H28 0.5951 -0.103484 0.892282 0.044 Uiso calc U . R 1 . .
C C1 0.8271(3) -0.0343(2) 0.95131(8) 0.0251(4) Uani d . . . 1 . .
H H3 0.71752 -0.040058 0.980222 0.038 Uiso calc U . R 1 . .
H H1 0.885694 0.041597 0.962974 0.038 Uiso calc U . R 1 . .
H H4 0.925089 -0.144673 0.951652 0.038 Uiso calc U . R 1 . .
C C2 0.7547(2) 0.02801(19) 0.88809(8) 0.0188(3) Uani d . . . 1 . .
C C3 0.9226(2) 0.04258(19) 0.84052(7) 0.0173(3) Uani d . . . 1 . .
H H5 0.870198 0.071334 0.799249 0.021 Uiso calc U . R 1 . .
C C4 0.9893(2) 0.18183(19) 0.85182(7) 0.0160(3) Uani d . . . 1 . .
C C5 0.8376(2) 0.35477(19) 0.85021(7) 0.0166(3) Uani d . . . 1 . .
C C6 0.7391(2) 0.43958(19) 0.79173(7) 0.0174(3) Uani d . . . 1 . .
C C7 0.8050(2) 0.46633(19) 0.73092(7) 0.0175(3) Uani d . . . 1 . .
C C8 0.6770(2) 0.57683(19) 0.68930(7) 0.0179(3) Uani d . . . 1 . .
C C9 0.7362(2) 0.5968(2) 0.62244(7) 0.0187(3) Uani d . . . 1 . .
C C10 0.7458(2) 0.7541(2) 0.58920(8) 0.0190(3) Uani d . . . 1 . .
C C11 0.7668(2) 0.7737(2) 0.52504(8) 0.0208(3) Uani d . . . 1 . .
C C12 0.7571(2) 0.9264(2) 0.49139(8) 0.0239(4) Uani d . . . 1 . .
H H6 0.768388 0.937463 0.448252 0.029 Uiso calc U . R 1 . .
C C13 0.7311(2) 1.0618(2) 0.52054(8) 0.0226(3) Uani d . . . 1 . .
C C14 0.7206(3) 1.2271(2) 0.48455(9) 0.0288(4) Uani d . . . 1 . .
H H2 0.852761 1.228042 0.471326 0.043 Uiso calc U . R 1 . .
H H7 0.656711 1.314734 0.510034 0.043 Uiso calc U . R 1 . .
H H8 0.645498 1.245915 0.448873 0.043 Uiso calc U . R 1 . .
O O14 0.38932(18) -0.20573(15) 0.92467(6) 0.0252(3) Uani d . . . 1 . .
H H29 0.369953 -0.222384 0.964514 0.038 Uiso d U . R 1 . .
H H30 0.425753 -0.304287 0.913014 0.038 Uiso d U . R 1 . .
H H31 0.723355 0.626679 1.023404 0.038 Uiso d U . R 1 . .
H H32 0.858857 0.521877 1.027203 0.038 Uiso d U . R 1 . .
C C15 0.7167(2) 1.0451(2) 0.58404(8) 0.0214(3) Uani d . . . 1 . .
H H12 0.700999 1.137697 0.604013 0.026 Uiso calc U . R 1 . .
O O15 0.7896(2) 0.5552(3) 0.99688(12) 0.0897(10) Uani d . . . 1 . .
C C16 0.7252(2) 0.8945(2) 0.61805(7) 0.0187(3) Uani d . . . 1 . .
C C17 0.6386(3) 1.0079(2) 0.71198(8) 0.0290(4) Uani d . . . 1 . .
H H10 0.717996 1.080754 0.702655 0.043 Uiso calc U . R 1 . .
H H9 0.635044 0.969834 0.755746 0.043 Uiso calc U . R 1 . .
H H11 0.505675 1.068807 0.699746 0.043 Uiso calc U . R 1 . .
C C18 0.4838(2) 0.66193(19) 0.70913(8) 0.0185(3) Uani d . . . 1 . .
C C19 0.1737(2) 0.8573(2) 0.68376(8) 0.0249(4) Uani d . . . 1 . .
H H14 0.104272 0.780052 0.701181 0.037 Uiso calc U . R 1 . .
H H15 0.107681 0.928152 0.648388 0.037 Uiso calc U . R 1 . .
H H13 0.174636 0.92607 0.714293 0.037 Uiso calc U . R 1 . .
C C20 0.4166(2) 0.63784(19) 0.76960(8) 0.0185(3) Uani d . . . 1 . .
H H16 0.286576 0.695143 0.783095 0.022 Uiso calc U . R 1 . .
C C21 0.5473(2) 0.52708(19) 0.80899(7) 0.0178(3) Uani d . . . 1 . .
C C22 0.6547(2) 0.34391(19) 0.89281(7) 0.0163(3) Uani d . . . 1 . .
C C23 0.5911(2) 0.19779(19) 0.88401(7) 0.0167(3) Uani d . . . 1 . .
H H17 0.539141 0.221712 0.842777 0.02 Uiso calc U . R 1 . .
C C24 1.0133(2) 0.3813(2) 0.71110(7) 0.0181(3) Uani d . . . 1 . .
C C25 1.2809(2) 0.4090(2) 0.64574(8) 0.0242(4) Uani d . . . 1 . .
H H20 1.371479 0.372725 0.678307 0.036 Uiso calc U . R 1 . .
H H19 1.316196 0.491276 0.615529 0.036 Uiso calc U . R 1 . .
H H18 1.28817 0.313625 0.626265 0.036 Uiso calc U . R 1 . .
C C26 1.0333(3) 0.5338(2) 0.83814(8) 0.0241(4) Uani d . . . 1 . .
H H21 1.139346 0.448457 0.819407 0.036 Uiso calc U . R 1 . .
H H22 1.08801 0.590251 0.862215 0.036 Uiso calc U . R 1 . .
H H23 0.957918 0.614294 0.806313 0.036 Uiso calc U . R 1 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C16 . 1.356(2) ?
O1 C17 . 1.429(2) ?
O2 C11 . 1.351(2) ?
O2 H24 . 0.84 ?
O3 C9 . 1.241(2) ?
O4 C18 . 1.356(2) ?
O4 C19 . 1.438(2) ?
O5 C21 . 1.3703(19) ?
O5 C22 . 1.4723(19) ?
O6 C22 . 1.3591(19) ?
O6 H25 . 0.84 ?
O7 C23 . 1.4231(18) ?
O7 H26 . 0.84 ?
O8 C24 . 1.207(2) ?
O9 C24 . 1.332(2) ?
O9 C25 . 1.4499(19) ?
O10 C5 . 1.4147(18) ?
O10 C26 . 1.431(2) ?
O11 C4 . 1.208(2) ?
O12 C3 . 1.4026(19) ?
O12 H27 . 0.84 ?
O13 C2 . 1.4224(19) ?
O13 H28 . 0.84 ?
C1 C2 . 1.515(2) ?
C1 H3 . 0.98 ?
C1 H1 . 0.98 ?
C1 H4 . 0.98 ?
C2 C23 . 1.545(2) ?
C2 C3 . 1.554(2) ?
C3 C4 . 1.515(2) ?
C3 H5 . 1.0 ?
C4 C5 . 1.529(2) ?
C5 C6 . 1.519(2) ?
C5 C22 . 1.571(2) ?
C6 C21 . 1.391(2) ?
C6 C7 . 1.399(2) ?
C7 C8 . 1.398(2) ?
C7 C24 . 1.498(2) ?
C8 C18 . 1.410(2) ?
C8 C9 . 1.506(2) ?
C9 C10 . 1.464(2) ?
C10 C11 . 1.413(2) ?
C10 C16 . 1.426(2) ?
C11 C12 . 1.396(2) ?
C12 C13 . 1.383(3) ?
C12 H6 . 0.95 ?
C13 C15 . 1.398(2) ?
C13 C14 . 1.507(2) ?
C14 H2 . 0.98 ?
C14 H7 . 0.98 ?
C14 H8 . 0.98 ?
O14 H29 . 0.8813 ?
O14 H30 . 0.8789 ?
C15 C16 . 1.385(2) ?
C15 H12 . 0.95 ?
O15 H31 . 0.9057 ?
O15 H32 . 0.845 ?
C17 H10 . 0.98 ?
C17 H9 . 0.98 ?
C17 H11 . 0.98 ?
C18 C20 . 1.392(2) ?
C19 H14 . 0.98 ?
C19 H15 . 0.98 ?
C19 H13 . 0.98 ?
C20 C21 . 1.378(2) ?
C20 H16 . 0.95 ?
C22 C23 . 1.540(2) ?
C23 H17 . 1.0 ?
C25 H20 . 0.98 ?
C25 H19 . 0.98 ?
C25 H18 . 0.98 ?
C26 H21 . 0.98 ?
C26 H22 . 0.98 ?
C26 H23 . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C16 O1 C17 . . 118.50(13) ?
C11 O2 H24 . . 109.5 ?
C18 O4 C19 . . 117.13(13) ?
C21 O5 C22 . . 105.98(11) ?
C22 O6 H25 . . 109.5 ?
C23 O7 H26 . . 109.5 ?
C24 O9 C25 . . 116.02(13) ?
C5 O10 C26 . . 116.12(12) ?
C3 O12 H27 . . 109.5 ?
C2 O13 H28 . . 109.5 ?
C2 C1 H3 . . 109.5 ?
C2 C1 H1 . . 109.5 ?
H3 C1 H1 . . 109.5 ?
C2 C1 H4 . . 109.5 ?
H3 C1 H4 . . 109.5 ?
H1 C1 H4 . . 109.5 ?
O13 C2 C1 . . 111.25(14) ?
O13 C2 C23 . . 107.93(13) ?
C1 C2 C23 . . 113.14(13) ?
O13 C2 C3 . . 104.42(12) ?
C1 C2 C3 . . 111.58(13) ?
C23 C2 C3 . . 108.07(13) ?
O12 C3 C4 . . 110.53(13) ?
O12 C3 C2 . . 112.42(13) ?
C4 C3 C2 . . 109.38(12) ?
O12 C3 H5 . . 108.1 ?
C4 C3 H5 . . 108.1 ?
C2 C3 H5 . . 108.1 ?
O11 C4 C3 . . 120.16(14) ?
O11 C4 C5 . . 121.66(14) ?
C3 C4 C5 . . 117.74(13) ?
O10 C5 C6 . . 112.67(12) ?
O10 C5 C4 . . 110.16(13) ?
C6 C5 C4 . . 119.51(13) ?
O10 C5 C22 . . 104.15(12) ?
C6 C5 C22 . . 99.79(12) ?
C4 C5 C22 . . 108.86(12) ?
C21 C6 C7 . . 118.40(15) ?
C21 C6 C5 . . 106.12(14) ?
C7 C6 C5 . . 134.53(15) ?
C8 C7 C6 . . 119.54(15) ?
C8 C7 C24 . . 120.34(14) ?
C6 C7 C24 . . 120.09(15) ?
C7 C8 C18 . . 119.78(15) ?
C7 C8 C9 . . 121.17(14) ?
C18 C8 C9 . . 118.86(14) ?
O3 C9 C10 . . 121.55(15) ?
O3 C9 C8 . . 116.10(14) ?
C10 C9 C8 . . 122.28(14) ?
C11 C10 C16 . . 117.17(15) ?
C11 C10 C9 . . 119.41(14) ?
C16 C10 C9 . . 123.35(15) ?
O2 C11 C12 . . 117.06(15) ?
O2 C11 C10 . . 121.72(15) ?
C12 C11 C10 . . 121.21(15) ?
C13 C12 C11 . . 120.34(16) ?
C13 C12 H6 . . 119.8 ?
C11 C12 H6 . . 119.8 ?
C12 C13 C15 . . 119.82(15) ?
C12 C13 C14 . . 120.66(16) ?
C15 C13 C14 . . 119.52(16) ?
C13 C14 H2 . . 109.5 ?
C13 C14 H7 . . 109.5 ?
H2 C14 H7 . . 109.5 ?
C13 C14 H8 . . 109.5 ?
H2 C14 H8 . . 109.5 ?
H7 C14 H8 . . 109.5 ?
H29 O14 H30 . . 105.4 ?
C16 C15 C13 . . 120.51(16) ?
C16 C15 H12 . . 119.7 ?
C13 C15 H12 . . 119.7 ?
H31 O15 H32 . . 77.1 ?
O1 C16 C15 . . 123.20(15) ?
O1 C16 C10 . . 115.90(14) ?
C15 C16 C10 . . 120.86(15) ?
O1 C17 H10 . . 109.5 ?
O1 C17 H9 . . 109.5 ?
H10 C17 H9 . . 109.5 ?
O1 C17 H11 . . 109.5 ?
H10 C17 H11 . . 109.5 ?
H9 C17 H11 . . 109.5 ?
O4 C18 C20 . . 123.35(15) ?
O4 C18 C8 . . 115.30(14) ?
C20 C18 C8 . . 121.35(15) ?
O4 C19 H14 . . 109.5 ?
O4 C19 H15 . . 109.5 ?
H14 C19 H15 . . 109.5 ?
O4 C19 H13 . . 109.5 ?
H14 C19 H13 . . 109.5 ?
H15 C19 H13 . . 109.5 ?
C21 C20 C18 . . 116.95(15) ?
C21 C20 H16 . . 121.5 ?
C18 C20 H16 . . 121.5 ?
O5 C21 C20 . . 122.38(14) ?
O5 C21 C6 . . 113.64(14) ?
C20 C21 C6 . . 123.97(15) ?
O6 C22 O5 . . 109.13(12) ?
O6 C22 C23 . . 110.45(12) ?
O5 C22 C23 . . 106.19(12) ?
O6 C22 C5 . . 114.95(13) ?
O5 C22 C5 . . 102.73(12) ?
C23 C22 C5 . . 112.69(12) ?
O7 C23 C22 . . 107.24(12) ?
O7 C23 C2 . . 110.95(13) ?
C22 C23 C2 . . 115.06(13) ?
O7 C23 H17 . . 107.8 ?
C22 C23 H17 . . 107.8 ?
C2 C23 H17 . . 107.8 ?
O8 C24 O9 . . 124.73(15) ?
O8 C24 C7 . . 123.91(14) ?
O9 C24 C7 . . 111.33(13) ?
O9 C25 H20 . . 109.5 ?
O9 C25 H19 . . 109.5 ?
H20 C25 H19 . . 109.5 ?
O9 C25 H18 . . 109.5 ?
H20 C25 H18 . . 109.5 ?
H19 C25 H18 . . 109.5 ?
O10 C26 H21 . . 109.5 ?
O10 C26 H22 . . 109.5 ?
H21 C26 H22 . . 109.5 ?
O10 C26 H23 . . 109.5 ?
H21 C26 H23 . . 109.5 ?
H22 C26 H23 . . 109.5 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O13 C2 C3 O12 . . . . -66.00(16) ?
C1 C2 C3 O12 . . . . 54.27(17) ?
C23 C2 C3 O12 . . . . 179.28(12) ?
O13 C2 C3 C4 . . . . 170.81(13) ?
C1 C2 C3 C4 . . . . -68.91(17) ?
C23 C2 C3 C4 . . . . 56.09(16) ?
O12 C3 C4 O11 . . . . -9.7(2) ?
C2 C3 C4 O11 . . . . 114.55(16) ?
O12 C3 C4 C5 . . . . 177.70(13) ?
C2 C3 C4 C5 . . . . -58.01(18) ?
C26 O10 C5 C6 . . . . -53.16(18) ?
C26 O10 C5 C4 . . . . 83.06(16) ?
C26 O10 C5 C22 . . . . -160.34(13) ?
O11 C4 C5 O10 . . . . -7.7(2) ?
C3 C4 C5 O10 . . . . 164.69(13) ?
O11 C4 C5 C6 . . . . 125.07(16) ?
C3 C4 C5 C6 . . . . -62.49(18) ?
O11 C4 C5 C22 . . . . -121.36(16) ?
C3 C4 C5 C22 . . . . 51.07(18) ?
O10 C5 C6 C21 . . . . -84.76(15) ?
C4 C5 C6 C21 . . . . 143.51(14) ?
C22 C5 C6 C21 . . . . 25.18(15) ?
O10 C5 C6 C7 . . . . 83.5(2) ?
C4 C5 C6 C7 . . . . -48.3(2) ?
C22 C5 C6 C7 . . . . -166.61(17) ?
C21 C6 C7 C8 . . . . -1.1(2) ?
C5 C6 C7 C8 . . . . -168.24(16) ?
C21 C6 C7 C24 . . . . 176.83(14) ?
C5 C6 C7 C24 . . . . 9.7(3) ?
C6 C7 C8 C18 . . . . 0.9(2) ?
C24 C7 C8 C18 . . . . -177.02(14) ?
C6 C7 C8 C9 . . . . -174.01(14) ?
C24 C7 C8 C9 . . . . 8.0(2) ?
C7 C8 C9 O3 . . . . 64.7(2) ?
C18 C8 C9 O3 . . . . -110.23(17) ?
C7 C8 C9 C10 . . . . -118.28(17) ?
C18 C8 C9 C10 . . . . 66.7(2) ?
O3 C9 C10 C11 . . . . 8.5(2) ?
C8 C9 C10 C11 . . . . -168.36(15) ?
O3 C9 C10 C16 . . . . -174.82(15) ?
C8 C9 C10 C16 . . . . 8.4(2) ?
C16 C10 C11 O2 . . . . 177.57(14) ?
C9 C10 C11 O2 . . . . -5.5(2) ?
C16 C10 C11 C12 . . . . -3.4(2) ?
C9 C10 C11 C12 . . . . 173.55(15) ?
O2 C11 C12 C13 . . . . -179.36(15) ?
C10 C11 C12 C13 . . . . 1.5(3) ?
C11 C12 C13 C15 . . . . 0.7(3) ?
C11 C12 C13 C14 . . . . 179.98(16) ?
C12 C13 C15 C16 . . . . -1.0(2) ?
C14 C13 C15 C16 . . . . 179.73(15) ?
C17 O1 C16 C15 . . . . 22.8(2) ?
C17 O1 C16 C10 . . . . -159.43(15) ?
C13 C15 C16 O1 . . . . 176.66(15) ?
C13 C15 C16 C10 . . . . -1.0(2) ?
C11 C10 C16 O1 . . . . -174.70(14) ?
C9 C10 C16 O1 . . . . 8.5(2) ?
C11 C10 C16 C15 . . . . 3.1(2) ?
C9 C10 C16 C15 . . . . -173.71(15) ?
C19 O4 C18 C20 . . . . 1.6(2) ?
C19 O4 C18 C8 . . . . -178.97(14) ?
C7 C8 C18 O4 . . . . -179.77(13) ?
C9 C8 C18 O4 . . . . -4.7(2) ?
C7 C8 C18 C20 . . . . -0.3(2) ?
C9 C8 C18 C20 . . . . 174.74(14) ?
O4 C18 C20 C21 . . . . 179.33(14) ?
C8 C18 C20 C21 . . . . -0.1(2) ?
C22 O5 C21 C20 . . . . 165.96(14) ?
C22 O5 C21 C6 . . . . -14.96(17) ?
C18 C20 C21 O5 . . . . 178.85(14) ?
C18 C20 C21 C6 . . . . -0.1(2) ?
C7 C6 C21 O5 . . . . -178.32(13) ?
C5 C6 C21 O5 . . . . -7.85(17) ?
C7 C6 C21 C20 . . . . 0.8(2) ?
C5 C6 C21 C20 . . . . 171.22(15) ?
C21 O5 C22 O6 . . . . 152.59(12) ?
C21 O5 C22 C23 . . . . -88.34(14) ?
C21 O5 C22 C5 . . . . 30.18(14) ?
O10 C5 C22 O6 . . . . -34.99(17) ?
C6 C5 C22 O6 . . . . -151.53(13) ?
C4 C5 C22 O6 . . . . 82.51(16) ?
O10 C5 C22 O5 . . . . 83.41(13) ?
C6 C5 C22 O5 . . . . -33.13(14) ?
C4 C5 C22 O5 . . . . -159.09(12) ?
O10 C5 C22 C23 . . . . -162.75(12) ?
C6 C5 C22 C23 . . . . 80.71(15) ?
C4 C5 C22 C23 . . . . -45.24(17) ?
O6 C22 C23 O7 . . . . 45.78(16) ?
O5 C22 C23 O7 . . . . -72.41(14) ?
C5 C22 C23 O7 . . . . 175.87(12) ?
O6 C22 C23 C2 . . . . -78.16(16) ?
O5 C22 C23 C2 . . . . 163.65(12) ?
C5 C22 C23 C2 . . . . 51.93(18) ?
O13 C2 C23 O7 . . . . 69.32(16) ?
C1 C2 C23 O7 . . . . -54.22(17) ?
C3 C2 C23 O7 . . . . -178.29(12) ?
O13 C2 C23 C22 . . . . -168.72(13) ?
C1 C2 C23 C22 . . . . 67.74(17) ?
C3 C2 C23 C22 . . . . -56.33(17) ?
C25 O9 C24 O8 . . . . 5.9(2) ?
C25 O9 C24 C7 . . . . -176.14(13) ?
C8 C7 C24 O8 . . . . -144.26(17) ?
C6 C7 C24 O8 . . . . 37.8(2) ?
C8 C7 C24 O9 . . . . 37.7(2) ?
C6 C7 C24 O9 . . . . -140.23(15) ?

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 H24 O3 . 0.84 1.81 2.5548(17) 146.1 ?
O6 H25 O10 . 0.84 2.20 2.6141(16) 110.5 ?
O6 H25 O15 . 0.84 1.84 2.637(2) 157.1 ?
O7 H26 O11 1_455 0.84 1.91 2.7455(16) 173.7 ?
O12 H27 O11 . 0.84 2.23 2.6353(16) 109.5 ?
O12 H27 O14 1_655 0.84 2.11 2.9044(18) 158.1 ?
O13 H28 O14 . 0.84 2.01 2.7932(17) 155.5 ?
C1 H3 O7 2_657 0.98 2.62 3.505(2) 151.0 ?
C1 H1 O6 . 0.98 2.55 3.096(2) 115.1 ?
O14 H29 O6 2_657 0.88 2.02 2.8548(17) 157.9 ?
O14 H30 O5 1_545 0.88 2.01 2.8802(16) 168.7 ?
O15 H31 O7 2_667 0.91 1.99 2.895(2) 172.4 ?
O15 H32 O15 2_767 0.84 2.44 2.906(3) 115.3 ?
C17 H9 O13 1_565 0.98 2.50 3.461(2) 165.3 ?
C20 H16 O12 1_465 0.95 2.34 3.1765(19) 147.2 ?
C26 H21 O11 . 0.98 2.60 3.100(2) 112.1 ?
C26 H22 O12 1_565 0.98 2.59 3.275(2) 127.4 ?

####################################################################### 
# 
# 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_20210630_msy4-16
_database_code_depnum_ccdc_archive 'CCDC 2180237'
loop_
_audit_author_name
_audit_author_address
'shuyuan Mos'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2024-10-26 deposited with the CCDC.	2024-11-27 downloaded from the CCDC.
;
_audit_creation_date             2021-07-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H18 O8'
_chemical_formula_sum            'C18 H18 O8'
_chemical_formula_weight         362.32
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.88840(10)
_cell_length_b                   13.43880(10)
_cell_length_c                   11.52040(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.4910(10)
_cell_angle_gamma                90
_cell_volume                     1662.67(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25372
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.7180
_cell_measurement_theta_min      3.8670
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.829
_exptl_absorpt_coefficient_mu    0.977
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            37259
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.896
_diffrn_reflns_theta_min         5.097
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  60.00   0.50    0.50    --    8.00  67.00 -78.79  152
  2  ω     20.00  48.00   0.50    0.50    --   28.00 -53.00-123.69   56
  3  ω    -61.00  17.00   0.50    0.50    --   28.00 -53.00-123.69  156
  4  ω     85.00 112.00   0.50    0.50    --   36.00  72.00-118.24   54
  5  ω      9.00  68.00   0.50    0.50    --   36.00  72.00-118.24  118
  6  ω     17.00  60.00   0.50    0.50    --   44.00  72.00 -40.68   86
  7  ω     18.00  50.00   0.50    0.50    --   44.00  72.00  39.47   64
  8  ω     94.00 133.00   0.50    0.50    --   44.00  72.00 -40.68   78
  9  ω     28.00  71.00   0.50    0.50    --   52.00  73.00  91.52   86
 10  ω     80.00 106.00   0.50    0.50    --   52.00  73.00  91.52   52
 11  ω     29.00  55.00   0.50    0.50    --   56.00  71.00 175.61   52
 12  ω     33.00  85.00   0.50    0.50    --   60.00  74.00  29.24  104
 13  ω     96.00 152.00   0.50    0.50    --   64.00  74.00-136.26  112
 14  ω     36.00  68.00   0.50    0.50    --   64.00  74.00-136.26   64
 15  ω     37.00  79.00   0.50    0.50    --   64.00  74.00-177.65   84
 16  ω     41.00  74.00   0.50    0.50    --   68.00  75.00   5.13   66
 17  ω     40.00  79.00   0.50    0.50    --   68.00  75.00 -33.84   78
 18  ω     40.00  71.00   0.50    0.50    --   68.00  74.00 107.42   62
 19  ω    129.00 161.00   0.50    0.50    --   72.00  71.00 -64.38   64
 20  ω     44.00  70.00   0.50    0.50    --   72.00  75.00 144.41   52
 21  ω     45.00  87.00   0.50    0.50    --   72.00  71.00 -64.38   84
 22  ω     50.00  82.00   0.50    0.50    --   72.00  73.00-115.08   64
 23  ω    128.00 161.00   0.50    0.50    --   72.00  75.00 144.41   66
 24  ω     44.00  76.00   0.50    0.50    --   72.00  75.00  57.54   64
 25  ω     85.00 126.00   0.50    0.50    --   94.60 -82.00  90.00   82
 26  ω    148.00 174.00   0.50    0.50    --   94.60  75.00-154.94   52
 27  ω      5.00  49.00   0.50    0.50    --   94.60 -82.00  90.00   88
 28  ω    122.00 180.00   0.50    0.50    --   94.60  61.00   0.00  116
 29  ω     66.00 128.00   0.50    0.50    --   94.60  75.00-154.94  124
 30  ω     71.00 116.00   0.50    0.50    --   94.60  61.00   0.00   90
 31  ω     15.00 107.00   0.50    0.50    --   94.60 -61.00-180.00  184
 32  ω      5.00 121.00   0.50    0.50    --   94.60 -82.00-180.00  232
 33  ω     66.00 120.00   0.50    0.50    --   94.60  74.00 178.27  108
 34  ω      5.00 126.00   0.50    0.50    --   94.60 -82.00  30.00  242
 35  ω    149.00 181.00   0.50    0.50    --   94.60  56.00 114.78   64
 36  ω     67.00 173.00   0.50    0.50    --   94.60  73.00 -71.68  212
 37  ω     71.00 125.00   0.50    0.50    --   94.60  61.00-180.00  108
 38  ω     71.00 165.00   0.50    0.50    --   94.60  61.00 -93.44  188
 39  ω     72.00 179.00   0.50    0.50    --   94.60  56.00  82.41  214
 40  ω     55.00 113.00   0.50    0.50    --   94.60 -61.00  30.00  116
 41  ω      6.00  42.00   0.50    0.50    --   94.60 -61.00  30.00   72
 42  ω     73.00  99.00   0.50    0.50    --   94.60  56.00 114.78   52
 43  ω    145.00 181.00   0.50    0.50    --   94.60  66.00 122.87   72
 44  ω     73.00 134.00   0.50    0.50    --   94.60  61.00-120.00  122
 45  ω     73.00 123.00   0.50    0.50    --   94.60  66.00 122.87  100
 46  ω     71.00 148.00   0.50    0.50    --   94.60  61.00 -30.00  154
 47  ω     72.00 184.00   0.50    0.50    --   94.60  61.00  60.00  224
 48  ω     68.00 168.00   0.50    0.50    --   94.60  69.00  14.45  200
 49  ω     72.00 148.00   0.50    0.50    --   94.60  61.00 150.00  152
 50  ω     68.00 108.00   0.50    0.50    --   94.60  71.00 -78.93   80
 51  ω     14.00 103.00   0.50    0.50    --   94.60 -82.00 -30.00  178
 52  ω     88.00 127.00   0.50    0.50    --   96.00 -82.00-125.84   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0378640000
_diffrn_orient_matrix_UB_12      0.1063487000
_diffrn_orient_matrix_UB_13      0.0293891000
_diffrn_orient_matrix_UB_21      0.0234462000
_diffrn_orient_matrix_UB_22      0.0358870000
_diffrn_orient_matrix_UB_23      -0.1214735000
_diffrn_orient_matrix_UB_31      -0.1363564000
_diffrn_orient_matrix_UB_32      -0.0233572000
_diffrn_orient_matrix_UB_33      -0.0525315000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3222
_reflns_number_total             3341
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3341
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0533P)²+0.7163P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.0968
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00J(H00J), C00L(H00L), C00M(H00M)
2.b Idealised Me refined as rotating group:
 C00N(H00a,H00b,H00c), C00O(H00d,H00e,H00f), C00P(H00g,H00h,H00i), C00Q(H00k,
 H00n,H00o)
2.c Idealised tetrahedral OH refined as rotating group:
 O004(H004), O005(H005)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.38947(7) 0.29427(6) 0.41239(7) 0.01758(18) Uani 1 1 d . . . . .
O002 O 0.33641(7) 0.40602(6) 0.58384(7) 0.02051(19) Uani 1 1 d . . . . .
O003 O 0.71220(8) 0.29081(6) 0.30977(8) 0.0224(2) Uani 1 1 d . . . . .
O004 O -0.09662(8) 0.33323(7) 0.48391(8) 0.0249(2) Uani 1 1 d . . . . .
H004 H -0.146002 0.303714 0.434249 0.037 Uiso 1 1 calc GR . . . .
O005 O 0.51632(8) 0.27676(7) 0.23105(7) 0.0231(2) Uani 1 1 d . . . . .
H005 H 0.452599 0.250823 0.246064 0.035 Uiso 1 1 calc GR . . . .
O006 O 0.77403(8) 0.12869(7) 0.44415(8) 0.0248(2) Uani 1 1 d . . . . .
O007 O 0.11345(8) 0.11387(7) 0.22522(8) 0.0290(2) Uani 1 1 d . . . . .
O008 O 0.30282(9) 0.17483(8) 0.23024(10) 0.0381(3) Uani 1 1 d . . . . .
C009 C 0.04921(11) 0.25119(9) 0.37890(10) 0.0188(2) Uani 1 1 d . . . . .
H009 H -0.013456 0.214592 0.333342 0.023 Uiso 1 1 calc R . . . .
C00A C 0.58027(11) 0.20931(8) 0.42712(10) 0.0176(2) Uani 1 1 d . . . . .
C00B C 0.26635(10) 0.29596(8) 0.43128(10) 0.0172(2) Uani 1 1 d . . . . .
C00C C 0.46770(10) 0.22278(8) 0.46948(10) 0.0172(2) Uani 1 1 d . . . . .
C00D C 0.02093(11) 0.31591(9) 0.46502(10) 0.0192(2) Uani 1 1 d . . . . .
C00E C 0.60841(10) 0.26212(8) 0.31983(10) 0.0181(2) Uani 1 1 d . . . . .
C00F C 0.23747(11) 0.35883(8) 0.52000(10) 0.0180(2) Uani 1 1 d . . . . .
C00G C 0.17326(11) 0.24170(8) 0.36145(10) 0.0179(2) Uani 1 1 d . . . . .
C00H C 0.20519(11) 0.17547(9) 0.26671(10) 0.0190(2) Uani 1 1 d . . . . .
C00I C 0.52345(11) 0.10020(9) 0.62039(10) 0.0204(2) Uani 1 1 d . . . . .
C00J C 0.43907(11) 0.16952(9) 0.56478(10) 0.0192(2) Uani 1 1 d . . . . .
H00J H 0.363904 0.180188 0.591177 0.023 Uiso 1 1 calc R . . . .
C00K C 0.66625(11) 0.14100(9) 0.48791(10) 0.0199(2) Uani 1 1 d . . . . .
C00L C 0.11460(11) 0.36909(9) 0.53591(10) 0.0192(2) Uani 1 1 d . . . . .
H00L H 0.094698 0.411461 0.593875 0.023 Uiso 1 1 calc R . . . .
C00M C 0.63745(11) 0.08699(9) 0.58269(10) 0.0213(2) Uani 1 1 d . . . . .
H00M H 0.694714 0.041700 0.621224 0.026 Uiso 1 1 calc R . . . .
C00N C 0.49183(12) 0.03798(9) 0.72022(11) 0.0255(3) Uani 1 1 d . . . . .
H00A H 0.418338 0.064009 0.745215 0.038 Uiso 1 1 calc GR . . . .
H00B H 0.559884 0.039784 0.784821 0.038 Uiso 1 1 calc GR . . . .
H00C H 0.477130 -0.029491 0.694233 0.038 Uiso 1 1 calc GR . . . .
C00O C 0.31089(12) 0.46833(10) 0.67769(11) 0.0265(3) Uani 1 1 d . . . . .
H00D H 0.254611 0.520344 0.646342 0.040 Uiso 1 1 calc GR . . . .
H00E H 0.387158 0.497129 0.717163 0.040 Uiso 1 1 calc GR . . . .
H00F H 0.273785 0.429335 0.732558 0.040 Uiso 1 1 calc GR . . . .
C00P C 0.86364(12) 0.06010(11) 0.50216(13) 0.0317(3) Uani 1 1 d . . . . .
H00G H 0.935223 0.059439 0.463403 0.048 Uiso 1 1 calc GR . . . .
H00H H 0.827796 -0.005292 0.499450 0.048 Uiso 1 1 calc GR . . . .
H00I H 0.888250 0.079980 0.582675 0.048 Uiso 1 1 calc GR . . . .
C00Q C 0.13469(12) 0.05191(11) 0.12700(12) 0.0295(3) Uani 1 1 d . . . . .
H00K H 0.157919 0.093129 0.066098 0.044 Uiso 1 1 calc GR . . . .
H00N H 0.059826 0.016261 0.096800 0.044 Uiso 1 1 calc GR . . . .
H00O H 0.200366 0.005434 0.153252 0.044 Uiso 1 1 calc GR . . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00B 1.3933(13) . ?
O001 C00C 1.3771(14) . ?
O002 C00F 1.3573(14) . ?
O002 C00O 1.4306(14) . ?
O003 C00E 1.2175(14) . ?
O004 H004 0.8200 . ?
O004 C00D 1.3533(14) . ?
O005 H005 0.8200 . ?
O005 C00E 1.3237(14) . ?
O006 C00K 1.3616(14) . ?
O006 C00P 1.4259(15) . ?
O007 C00H 1.3245(15) . ?
O007 C00Q 1.4537(14) . ?
O008 C00H 1.2058(15) . ?
C009 H009 0.9300 . ?
C009 C00D 1.3916(16) . ?
C009 C00G 1.4038(16) . ?
C00A C00C 1.4038(15) . ?
C00A C00E 1.5001(16) . ?
C00A C00K 1.4118(16) . ?
C00B C00F 1.4011(16) . ?
C00B C00G 1.3919(16) . ?
C00C C00J 1.3884(16) . ?
C00D C00L 1.3940(17) . ?
C00F C00L 1.3869(16) . ?
C00G C00H 1.4931(16) . ?
C00I C00J 1.3887(17) . ?
C00I C00M 1.3923(17) . ?
C00I C00N 1.5070(16) . ?
C00J H00J 0.9300 . ?
C00K C00M 1.3894(17) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00N H00A 0.9600 . ?
C00N H00B 0.9600 . ?
C00N H00C 0.9600 . ?
C00O H00D 0.9600 . ?
C00O H00E 0.9600 . ?
C00O H00F 0.9600 . ?
C00P H00G 0.9600 . ?
C00P H00H 0.9600 . ?
C00P H00I 0.9600 . ?
C00Q H00K 0.9600 . ?
C00Q H00N 0.9600 . ?
C00Q H00O 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00C O001 C00B 118.17(9) . . ?
C00F O002 C00O 116.58(9) . . ?
C00D O004 H004 109.5 . . ?
C00E O005 H005 109.5 . . ?
C00K O006 C00P 118.04(10) . . ?
C00H O007 C00Q 115.56(9) . . ?
C00D C009 H009 120.3 . . ?
C00D C009 C00G 119.35(11) . . ?
C00G C009 H009 120.3 . . ?
C00C C00A C00E 122.29(10) . . ?
C00C C00A C00K 117.19(10) . . ?
C00K C00A C00E 120.50(10) . . ?
O001 C00B C00F 117.47(10) . . ?
C00G C00B O001 121.93(10) . . ?
C00G C00B C00F 120.53(10) . . ?
O001 C00C C00A 115.51(10) . . ?
O001 C00C C00J 122.37(10) . . ?
C00J C00C C00A 122.09(11) . . ?
O004 C00D C009 123.27(11) . . ?
O004 C00D C00L 115.95(10) . . ?
C009 C00D C00L 120.77(10) . . ?
O003 C00E O005 118.43(11) . . ?
O003 C00E C00A 123.18(10) . . ?
O005 C00E C00A 118.38(10) . . ?
O002 C00F C00B 115.06(10) . . ?
O002 C00F C00L 125.35(10) . . ?
C00L C00F C00B 119.59(11) . . ?
C009 C00G C00H 120.29(10) . . ?
C00B C00G C009 119.72(10) . . ?
C00B C00G C00H 119.98(10) . . ?
O007 C00H C00G 112.57(10) . . ?
O008 C00H O007 121.71(11) . . ?
O008 C00H C00G 125.72(11) . . ?
C00J C00I C00M 119.85(11) . . ?
C00J C00I C00N 120.48(11) . . ?
C00M C00I C00N 119.66(11) . . ?
C00C C00J C00I 119.53(11) . . ?
C00C C00J H00J 120.2 . . ?
C00I C00J H00J 120.2 . . ?
O006 C00K C00A 115.90(10) . . ?
O006 C00K C00M 123.19(10) . . ?
C00M C00K C00A 120.83(11) . . ?
C00D C00L H00L 120.0 . . ?
C00F C00L C00D 120.01(10) . . ?
C00F C00L H00L 120.0 . . ?
C00I C00M H00M 119.8 . . ?
C00K C00M C00I 120.45(11) . . ?
C00K C00M H00M 119.8 . . ?
C00I C00N H00A 109.5 . . ?
C00I C00N H00B 109.5 . . ?
C00I C00N H00C 109.5 . . ?
H00A C00N H00B 109.5 . . ?
H00A C00N H00C 109.5 . . ?
H00B C00N H00C 109.5 . . ?
O002 C00O H00D 109.5 . . ?
O002 C00O H00E 109.5 . . ?
O002 C00O H00F 109.5 . . ?
H00D C00O H00E 109.5 . . ?
H00D C00O H00F 109.5 . . ?
H00E C00O H00F 109.5 . . ?
O006 C00P H00G 109.5 . . ?
O006 C00P H00H 109.5 . . ?
O006 C00P H00I 109.5 . . ?
H00G C00P H00H 109.5 . . ?
H00G C00P H00I 109.5 . . ?
H00H C00P H00I 109.5 . . ?
O007 C00Q H00K 109.5 . . ?
O007 C00Q H00N 109.5 . . ?
O007 C00Q H00O 109.5 . . ?
H00K C00Q H00N 109.5 . . ?
H00K C00Q H00O 109.5 . . ?
H00N C00Q H00O 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.975
_oxdiff_exptl_absorpt_empirical_full_min 0.624
