# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_20200114_huabei_0m
_database_code_depnum_ccdc_archive 'CCDC 2070042'
loop_
_audit_author_name
_audit_author_address
'Danyang Zhang'
;North China University of Science and Technology
China
;
_audit_update_record             
;
2021-03-14 deposited with the CCDC.	2021-06-27 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif by Daniel Kratzert, Freiburg 2019,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C30 H32 O6'
_chemical_formula_moiety         ?
_chemical_formula_weight         488.55
_chemical_melting_point          ?
_chemical_absolute_configuration ad
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.530(3)
_cell_length_b                   11.744(4)
_cell_length_c                   10.787(4)
_cell_angle_alpha                90
_cell_angle_beta                 118.693(15)
_cell_angle_gamma                90
_cell_volume                     1170.3(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    8439
_cell_measurement_theta_min      4.6795
_cell_measurement_theta_max      74.377
_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6250
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.926
_shelx_estimated_absorpt_T_max   0.977
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      120(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'Microfocus sealed tube'
_diffrn_source_type              ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Ius Duo PHOTON II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            19522
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_theta_min         4.673
_diffrn_reflns_theta_max         74.187
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             4391
_reflns_number_gt                4128
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.805
_reflns_Friedel_fraction_max     0.867
_reflns_Friedel_fraction_full    0.942
_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.
;
_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_computing_structure_solution    'SHELXS (G. Sheldrick)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0406P)²+0.6786P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4391
_refine_ls_number_parameters     331
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1015
_refine_ls_wR_factor_gt          0.0986
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.03(8)
_refine_ls_abs_structure_details 
;
 Flack x determined using 1690 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;

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'

_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_
_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
C1 C 0.6642(3) 0.6396(3) 0.7998(3) 0.0187(7) Uani 1 1 d . . . . .
H1 H 0.679892 0.713760 0.850689 0.022 Uiso 1 1 calc R U . . .
C2 C 0.7929(3) 0.5647(3) 0.8327(3) 0.0223(7) Uani 1 1 d . . . . .
H2A H 0.889273 0.591161 0.905666 0.027 Uiso 1 1 calc R U . . .
H2AB H 0.792852 0.521802 0.753623 0.027 Uiso 1 1 calc R U . . .
C3 C 0.6840(3) 0.5295(3) 0.8807(3) 0.0182(7) Uani 1 1 d . . . . .
H3 H 0.711430 0.531292 0.983245 0.022 Uiso 1 1 calc R U . . .
C4 C 0.5659(3) 0.4527(3) 0.7815(3) 0.0145(6) Uani 1 1 d . . . . .
C5 C 0.4825(3) 0.5054(3) 0.6580(3) 0.0140(6) Uani 1 1 d . . . . .
C6 C 0.3513(3) 0.4576(3) 0.5358(3) 0.0141(6) Uani 1 1 d . . . . .
H6 H 0.376901 0.410545 0.473741 0.017 Uiso 1 1 calc R U . . .
C7 C 0.2328(3) 0.5492(3) 0.4483(3) 0.0134(6) Uani 1 1 d . . . . .
C8 C 0.2698(3) 0.6732(3) 0.4943(3) 0.0166(6) Uani 1 1 d . . . . .
C9 C 0.4049(3) 0.7023(3) 0.6346(3) 0.0155(6) Uani 1 1 d . . . . .
H9 H 0.383213 0.687701 0.713794 0.019 Uiso 1 1 calc R U . . .
C10 C 0.5308(3) 0.6254(3) 0.6539(3) 0.0155(6) Uani 1 1 d . . . . .
C11 C 0.1488(3) 0.5309(3) 0.2808(3) 0.0169(6) Uani 1 1 d . . . . .
C12 C 0.0570(3) 0.6362(3) 0.2051(3) 0.0211(7) Uani 1 1 d . . . . .
C13 C 0.2453(4) 0.4989(3) 0.2164(3) 0.0230(7) Uani 1 1 d . . . . .
H13A H 0.185403 0.487877 0.114302 0.035 Uiso 1 1 calc R U . . .
H13B H 0.297187 0.428134 0.259510 0.035 Uiso 1 1 calc R U . . .
H13C H 0.315324 0.560012 0.234051 0.035 Uiso 1 1 calc R U . . .
C14 C 0.5651(3) 0.6452(3) 0.5314(3) 0.0204(7) Uani 1 1 d . . . . .
H14A H 0.474641 0.646203 0.441524 0.031 Uiso 1 1 calc R U . . .
H14B H 0.627218 0.583582 0.530090 0.031 Uiso 1 1 calc R U . . .
H14C H 0.615034 0.718196 0.544911 0.031 Uiso 1 1 calc R U . . .
C15 C 0.5467(3) 0.3313(3) 0.8116(3) 0.0178(6) Uani 1 1 d . . . . .
H15A H 0.634995 0.306526 0.897477 0.021 Uiso 1 1 calc R U . . .
H15B H 0.537400 0.283547 0.732075 0.021 Uiso 1 1 calc R U . . .
C16 C 0.0426(4) 0.8058(3) 0.0866(4) 0.0342(9) Uani 1 1 d . . . . .
H16A H 0.099430 0.853654 0.056933 0.051 Uiso 1 1 calc R U . . .
H16B H 0.023099 0.847821 0.154183 0.051 Uiso 1 1 calc R U . . .
H16C H -0.049214 0.785343 0.003900 0.051 Uiso 1 1 calc R U . . .
O1 O 0.4377(2) 0.8196(2) 0.6349(2) 0.0235(5) Uani 1 1 d . . . . .
H1A H 0.450989 0.849449 0.710981 0.035 Uiso 1 1 calc R U . . .
O2 O 0.1869(3) 0.7484(2) 0.4260(3) 0.0368(7) Uani 1 1 d . . . . .
O3 O 0.1229(3) 0.7035(2) 0.1527(3) 0.0293(6) Uani 1 1 d . . . . .
O4 O -0.0654(3) 0.6527(2) 0.1809(3) 0.0335(6) Uani 1 1 d . . . . .
O5 O 0.3521(2) 0.4594(2) 0.9456(2) 0.0222(5) Uani 1 1 d . . . . .
O6 O 0.5340(3) 0.3469(2) 1.0895(2) 0.0315(6) Uani 1 1 d . . . . .
C1' C 0.0703(3) 0.5571(3) 0.5860(3) 0.0182(6) Uani 1 1 d . . . . .
H1' H 0.056805 0.638209 0.554006 0.022 Uiso 1 1 calc R U . . .
C2' C -0.0836(3) 0.5044(3) 0.5321(3) 0.0243(7) Uani 1 1 d . . . . .
H2'A H -0.081603 0.441931 0.594617 0.029 Uiso 1 1 calc R U . . .
H2'B H -0.154048 0.562845 0.526273 0.029 Uiso 1 1 calc R U . . .
C3' C -0.1203(3) 0.4599(3) 0.3862(3) 0.0243(7) Uani 1 1 d . . . . .
H3' H -0.214663 0.438625 0.315703 0.029 Uiso 1 1 calc R U . . .
C4' C -0.0040(3) 0.4550(3) 0.3709(3) 0.0187(6) Uani 1 1 d . . . . .
C5' C 0.1298(3) 0.4920(3) 0.5012(3) 0.0152(6) Uani 1 1 d . . . . .
C6' C 0.2424(3) 0.3937(3) 0.5721(3) 0.0139(6) Uani 1 1 d . . . . .
H6' H 0.206564 0.323409 0.512888 0.017 Uiso 1 1 calc R U . . .
C7' C 0.2714(3) 0.3670(3) 0.7235(3) 0.0166(6) Uani 1 1 d . . . . .
H7' H 0.191792 0.314583 0.712345 0.020 Uiso 1 1 calc R U . . .
C8' C 0.2575(3) 0.4704(3) 0.7985(3) 0.0172(6) Uani 1 1 d . . . . .
C9' C 0.1673(3) 0.5568(3) 0.7451(3) 0.0176(6) Uani 1 1 d . . . . .
C10' C 0.4137(3) 0.3095(3) 0.8338(3) 0.0175(7) Uani 1 1 d . . . . .
C11' C 0.4429(3) 0.3697(3) 0.9701(3) 0.0218(7) Uani 1 1 d . . . . .
C12' C 0.3983(4) 0.1809(3) 0.8470(4) 0.0271(8) Uani 1 1 d . . . . .
H12A H 0.319151 0.166416 0.868257 0.041 Uiso 1 1 calc R U . . .
H12B H 0.488819 0.150517 0.923261 0.041 Uiso 1 1 calc R U . . .
H12C H 0.377043 0.143681 0.757774 0.041 Uiso 1 1 calc R U . . .
C13' C 0.1529(4) 0.6532(3) 0.8288(3) 0.0246(7) Uani 1 1 d . . . . .
H13D H 0.213981 0.638276 0.929925 0.037 Uiso 1 1 calc R U . . .
H13E H 0.051727 0.660032 0.807580 0.037 Uiso 1 1 calc R U . . .
H13F H 0.183764 0.724289 0.803649 0.037 Uiso 1 1 calc R U . . .
C14' C 0.0359(3) 0.4347(3) 0.2570(3) 0.0205(7) Uani 1 1 d . . . . .
H14D H -0.050005 0.441190 0.162293 0.025 Uiso 1 1 calc R U . . .
H14E H 0.079425 0.358303 0.266508 0.025 Uiso 1 1 calc R U . . .


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
C1 C2 1.508(4) . ?
C1 C3 1.517(5) . ?
C1 C10 1.534(4) . ?
C2 C3 1.525(4) . ?
C3 C4 1.492(4) . ?
C4 C5 1.344(4) . ?
C4 C15 1.497(5) . ?
C5 C6 1.487(4) . ?
C5 C10 1.507(4) . ?
C6 C6' 1.570(4) . ?
C6 C7 1.573(4) . ?
C7 C8 1.528(4) . ?
C7 C5' 1.596(4) . ?
C7 C11 1.599(4) . ?
C8 O2 1.211(4) . ?
C8 C9 1.538(4) . ?
C9 O1 1.419(4) . ?
C9 C10 1.533(4) . ?
C10 C14 1.546(4) . ?
C11 C13 1.528(4) . ?
C11 C12 1.540(4) . ?
C11 C14' 1.570(4) . ?
C12 O4 1.201(4) . ?
C12 O3 1.343(4) . ?
C15 C10' 1.551(4) . ?
C16 O3 1.445(4) . ?
O5 C11' 1.360(4) . ?
O5 C8' 1.417(3) . ?
O6 C11' 1.210(4) . ?
C1' C9' 1.518(4) . ?
C1' C5' 1.538(4) . ?
C1' C2' 1.562(4) . ?
C2' C3' 1.522(5) . ?
C3' C4' 1.313(5) . ?
C4' C14' 1.496(4) . ?
C4' C5' 1.500(4) . ?
C5' C6' 1.566(4) . ?
C6' C7' 1.542(4) . ?
C7' C8' 1.504(4) . ?
C7' C10' 1.552(4) . ?
C8' C9' 1.320(4) . ?
C9' C13' 1.500(5) . ?
C10' C11' 1.524(5) . ?
C10' C12' 1.532(5) . ?

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
C2 C1 C3 60.5(2) . . ?
C2 C1 C10 117.0(3) . . ?
C3 C1 C10 107.6(2) . . ?
C1 C2 C3 60.0(2) . . ?
C4 C3 C1 105.4(2) . . ?
C4 C3 C2 115.1(3) . . ?
C1 C3 C2 59.4(2) . . ?
C5 C4 C3 110.8(3) . . ?
C5 C4 C15 124.2(3) . . ?
C3 C4 C15 124.9(3) . . ?
C4 C5 C6 126.3(3) . . ?
C4 C5 C10 113.0(3) . . ?
C6 C5 C10 120.7(3) . . ?
C5 C6 C6' 116.0(2) . . ?
C5 C6 C7 113.9(3) . . ?
C6' C6 C7 90.7(2) . . ?
C8 C7 C6 116.9(2) . . ?
C8 C7 C5' 113.4(2) . . ?
C6 C7 C5' 88.7(2) . . ?
C8 C7 C11 114.3(2) . . ?
C6 C7 C11 115.8(2) . . ?
C5' C7 C11 104.2(2) . . ?
O2 C8 C7 120.0(3) . . ?
O2 C8 C9 119.5(3) . . ?
C7 C8 C9 120.2(2) . . ?
O1 C9 C10 112.2(2) . . ?
O1 C9 C8 109.1(2) . . ?
C10 C9 C8 109.5(2) . . ?
C5 C10 C9 105.9(2) . . ?
C5 C10 C1 103.1(2) . . ?
C9 C10 C1 112.4(2) . . ?
C5 C10 C14 112.7(3) . . ?
C9 C10 C14 109.7(2) . . ?
C1 C10 C14 112.7(3) . . ?
C13 C11 C12 110.0(3) . . ?
C13 C11 C14' 111.4(3) . . ?
C12 C11 C14' 104.9(2) . . ?
C13 C11 C7 114.8(2) . . ?
C12 C11 C7 110.9(2) . . ?
C14' C11 C7 104.2(2) . . ?
O4 C12 O3 122.0(3) . . ?
O4 C12 C11 125.5(3) . . ?
O3 C12 C11 112.1(3) . . ?
C4 C15 C10' 114.6(3) . . ?
C12 O3 C16 113.5(3) . . ?
C11' O5 C8' 109.8(2) . . ?
C9' C1' C5' 115.2(3) . . ?
C9' C1' C2' 115.8(3) . . ?
C5' C1' C2' 103.2(3) . . ?
C3' C2' C1' 102.9(2) . . ?
C4' C3' C2' 110.8(3) . . ?
C3' C4' C14' 139.2(3) . . ?
C3' C4' C5' 112.5(3) . . ?
C14' C4' C5' 107.9(2) . . ?
C4' C5' C1' 103.5(2) . . ?
C4' C5' C6' 113.2(3) . . ?
C1' C5' C6' 120.3(2) . . ?
C4' C5' C7 106.3(2) . . ?
C1' C5' C7 123.0(3) . . ?
C6' C5' C7 90.0(2) . . ?
C7' C6' C5' 112.7(2) . . ?
C7' C6' C6 124.3(2) . . ?
C5' C6' C6 89.9(2) . . ?
C8' C7' C6' 112.6(2) . . ?
C8' C7' C10' 104.3(2) . . ?
C6' C7' C10' 121.9(3) . . ?
C9' C8' O5 122.0(3) . . ?
C9' C8' C7' 128.4(3) . . ?
O5 C8' C7' 109.4(2) . . ?
C8' C9' C13' 125.3(3) . . ?
C8' C9' C1' 116.6(3) . . ?
C13' C9' C1' 118.1(3) . . ?
C11' C10' C12' 110.4(3) . . ?
C11' C10' C15 107.0(2) . . ?
C12' C10' C15 108.7(3) . . ?
C11' C10' C7' 102.2(3) . . ?
C12' C10' C7' 113.2(3) . . ?
C15 C10' C7' 114.9(2) . . ?
O6 C11' O5 120.1(3) . . ?
O6 C11' C10' 127.9(3) . . ?
O5 C11' C10' 112.0(3) . . ?
C4' C14' C11 103.9(2) . . ?

####################################################################### 
# 
# 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. 
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#######################################################################

data_exp_3252
_database_code_depnum_ccdc_archive 'CCDC 1963769'
loop_
_audit_author_name
_audit_author_address
'Danyang Zhang'
;North China University of Science and Technology
China
;
_audit_update_record             
;
2021-03-14 deposited with the CCDC.	2021-06-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H34 O8'
_chemical_formula_sum            'C32 H34 O8'
_chemical_formula_weight         546.59

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   7.4365(2)
_cell_length_b                   9.3813(3)
_cell_length_c                   10.4627(3)
_cell_angle_alpha                71.655(3)
_cell_angle_beta                 70.149(3)
_cell_angle_gamma                89.840(3)
_cell_volume                     647.21(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10397
_cell_measurement_theta_max      75.7910
_cell_measurement_theta_min      4.7460

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_F_000             290
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.824
_shelx_estimated_absorpt_T_min   0.853
_shelx_estimated_absorpt_T_max   0.853
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11975
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.767
_diffrn_reflns_theta_max         75.758
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_point_group_measured_fraction_full 0.949
_reflns_number_total             4779
_reflns_number_gt                4724
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.835
_reflns_Friedel_fraction_max     0.805
_reflns_Friedel_fraction_full    0.899

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0646P)²+0.3207P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2104 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(5)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         4779
_refine_ls_number_parameters     372
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.1070
_refine_ls_wR_factor_gt          0.1066
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O1 O -0.8940(3) -0.3600(2) -0.4972(2) 0.0221(5) Uani 1 1 d D . . . .
O2 O -0.7728(3) -0.1587(2) -0.3517(2) 0.0228(5) Uani 1 1 d . . . . .
O3 O -0.1887(4) -0.2866(3) -0.3015(3) 0.0358(6) Uani 1 1 d . . . . .
O4 O -0.4228(3) -0.1487(2) -0.2387(3) 0.0239(5) Uani 1 1 d . . . . .
O5 O -0.9209(3) -0.6346(2) -0.5201(3) 0.0228(5) Uani 1 1 d . . . . .
H5 H -0.884055 -0.554713 -0.511504 0.034 Uiso 1 1 calc R U . . .
O6 O -0.6495(3) -0.8347(2) -0.6543(2) 0.0228(5) Uani 1 1 d . . . . .
O7 O -0.0278(4) -0.7203(3) -0.8747(3) 0.0390(7) Uani 1 1 d . . . . .
O8 O -0.2048(3) -0.8640(2) -0.6508(2) 0.0210(5) Uani 1 1 d . . . . .
C1 C -0.4297(4) -0.1178(3) -0.7430(3) 0.0193(6) Uani 1 1 d . . . . .
H1 H -0.434973 -0.044879 -0.690064 0.023 Uiso 1 1 calc R U . . .
C1' C -0.7002(4) -0.8772(3) -0.2596(3) 0.0182(6) Uani 1 1 d . . . . .
H1' H -0.659597 -0.952412 -0.310638 0.022 Uiso 1 1 calc R U . . .
C2 C -0.2992(5) -0.0713(3) -0.9000(3) 0.0238(7) Uani 1 1 d . . . . .
H2 H -0.280858 0.023806 -0.973458 0.029 Uiso 1 1 calc R U . . .
C2' C -0.7284(5) -0.9247(3) -0.1006(3) 0.0207(6) Uani 1 1 d . . . . .
H2' H -0.790950 -1.017082 -0.026536 0.025 Uiso 1 1 calc R U . . .
C3 C -0.2049(5) -0.2119(4) -0.9123(3) 0.0213(6) Uani 1 1 d . . . . .
H3 H -0.114823 -0.217483 -0.999736 0.026 Uiso 1 1 calc R U . . .
C3' C -0.6332(4) -0.7896(3) -0.0881(3) 0.0193(6) Uani 1 1 d . . . . .
H3' H -0.627124 -0.785574 -0.000022 0.023 Uiso 1 1 calc R U . . .
C4 C -0.2606(4) -0.3273(3) -0.7885(3) 0.0176(6) Uani 1 1 d . . . . .
C4' C -0.5590(4) -0.6773(3) -0.2130(3) 0.0165(6) Uani 1 1 d . . . . .
C5 C -0.4065(4) -0.2848(3) -0.6697(3) 0.0169(6) Uani 1 1 d . . . . .
C5' C -0.5939(4) -0.7140(3) -0.3332(3) 0.0171(6) Uani 1 1 d . . . . .
C6 C -0.4014(4) -0.3379(3) -0.5237(3) 0.0165(6) Uani 1 1 d . . . . .
H6 H -0.293028 -0.386336 -0.511616 0.020 Uiso 1 1 calc R U . . .
C6' C -0.4449(4) -0.6657(3) -0.4774(3) 0.0164(6) Uani 1 1 d . . . . .
H6' H -0.322562 -0.625076 -0.486508 0.020 Uiso 1 1 calc R U . . .
C7 C -0.5357(4) -0.3245(3) -0.4049(3) 0.0169(6) Uani 1 1 d . . . . .
C7' C -0.4651(4) -0.6736(3) -0.5986(3) 0.0163(6) Uani 1 1 d . . . . .
C8 C -0.6894(4) -0.2309(3) -0.4284(3) 0.0187(6) Uani 1 1 d . . . . .
C8' C -0.6431(4) -0.7605(3) -0.5778(3) 0.0180(6) Uani 1 1 d . . . . .
C9 C -0.7523(4) -0.2307(3) -0.5535(3) 0.0191(6) Uani 1 1 d . . . . .
H9 H -0.816517 -0.137716 -0.579671 0.023 Uiso 1 1 calc R U . . .
C9' C -0.8289(4) -0.7559(3) -0.4569(3) 0.0187(6) Uani 1 1 d . . . . .
H9' H -0.913914 -0.851263 -0.429460 0.022 Uiso 1 1 calc R U . . .
C10 C -0.5973(4) -0.2366(3) -0.6884(3) 0.0182(6) Uani 1 1 d . . . . .
C10' C -0.8036(4) -0.7510(3) -0.3199(3) 0.0175(6) Uani 1 1 d . . . . .
C11 C -0.5132(4) -0.3851(3) -0.2568(3) 0.0169(6) Uani 1 1 d . . . . .
C11' C -0.3016(4) -0.6190(3) -0.7460(3) 0.0181(6) Uani 1 1 d . . . . .
C12 C -0.3577(4) -0.2717(3) -0.2654(3) 0.0181(6) Uani 1 1 d . . . . .
C12' C -0.1621(5) -0.7375(3) -0.7659(3) 0.0203(6) Uani 1 1 d . . . . .
C13 C -0.7007(4) -0.4006(3) -0.1286(3) 0.0199(6) Uani 1 1 d . . . . .
H13A H -0.680783 -0.453142 -0.038229 0.030 Uiso 1 1 calc R U . . .
H13B H -0.803572 -0.458545 -0.136389 0.030 Uiso 1 1 calc R U . . .
H13C H -0.737031 -0.299819 -0.129647 0.030 Uiso 1 1 calc R U . . .
C13' C -0.3742(5) -0.5835(4) -0.8731(3) 0.0230(6) Uani 1 1 d . . . . .
H13D H -0.267227 -0.533083 -0.963539 0.035 Uiso 1 1 calc R U . . .
H13E H -0.475851 -0.517013 -0.860175 0.035 Uiso 1 1 calc R U . . .
H13F H -0.425473 -0.677840 -0.876460 0.035 Uiso 1 1 calc R U . . .
C14 C -0.6737(5) -0.2756(4) -0.7926(3) 0.0221(6) Uani 1 1 d . . . . .
H14A H -0.734895 -0.380345 -0.749672 0.033 Uiso 1 1 calc R U . . .
H14B H -0.566981 -0.263988 -0.882867 0.033 Uiso 1 1 calc R U . . .
H14C H -0.768485 -0.207516 -0.812369 0.033 Uiso 1 1 calc R U . . .
C14' C -0.9725(4) -0.7017(3) -0.2199(3) 0.0199(6) Uani 1 1 d . . . . .
H14D H -0.980367 -0.594113 -0.264032 0.030 Uiso 1 1 calc R U . . .
H14E H -0.954709 -0.718318 -0.127914 0.030 Uiso 1 1 calc R U . . .
H14F H -1.091706 -0.760900 -0.203116 0.030 Uiso 1 1 calc R U . . .
C15 C -0.1738(4) -0.4746(3) -0.7673(3) 0.0175(6) Uani 1 1 d . . . . .
H15A H -0.135197 -0.494797 -0.682051 0.021 Uiso 1 1 calc R U . . .
H15B H -0.054824 -0.460816 -0.851895 0.021 Uiso 1 1 calc R U . . .
C15' C -0.4323(4) -0.5401(3) -0.2326(3) 0.0166(6) Uani 1 1 d . . . . .
H15C H -0.312504 -0.528986 -0.315909 0.020 Uiso 1 1 calc R U . . .
H15D H -0.395783 -0.561953 -0.146352 0.020 Uiso 1 1 calc R U . . .
C16 C -0.2765(5) -0.0270(4) -0.2721(4) 0.0250(7) Uani 1 1 d . . . . .
H16A H -0.329761 0.038067 -0.214559 0.037 Uiso 1 1 calc R U . . .
H16B H -0.234740 0.032727 -0.374810 0.037 Uiso 1 1 calc R U . . .
H16C H -0.166047 -0.069670 -0.249538 0.037 Uiso 1 1 calc R U . . .
C16' C -0.0681(5) -0.9729(4) -0.6665(4) 0.0237(7) Uani 1 1 d . . . . .
H16D H -0.111858 -1.063504 -0.580431 0.036 Uiso 1 1 calc R U . . .
H16E H 0.058074 -0.928594 -0.678163 0.036 Uiso 1 1 calc R U . . .
H16F H -0.057889 -1.000248 -0.751481 0.036 Uiso 1 1 calc R U . . .
H1D H -0.982(4) -0.370(4) -0.418(2) 0.023(10) Uiso 1 1 d D . . . .


_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
O1 C9 1.437(3) . ?
O2 C8 1.220(4) . ?
O3 C12 1.205(4) . ?
O4 C12 1.323(4) . ?
O4 C16 1.452(4) . ?
O5 C9' 1.425(4) . ?
O6 C8' 1.226(4) . ?
O7 C12' 1.197(4) . ?
O8 C12' 1.342(4) . ?
O8 C16' 1.445(4) . ?
C1 C10 1.498(4) . ?
C1 C2 1.516(4) . ?
C1 C5 1.551(4) . ?
C1' C10' 1.498(4) . ?
C1' C2' 1.520(4) . ?
C1' C5' 1.554(4) . ?
C2 C3 1.513(4) . ?
C2' C3' 1.515(4) . ?
C3 C4 1.333(4) . ?
C3' C4' 1.330(4) . ?
C4 C5 1.508(4) . ?
C4 C15 1.509(4) . ?
C4' C5' 1.505(4) . ?
C4' C15' 1.515(4) . ?
C5 C6 1.464(4) . ?
C5 C10 1.544(4) . ?
C5' C6' 1.465(4) . ?
C5' C10' 1.548(4) . ?
C6 C7 1.346(4) . ?
C6' C7' 1.351(4) . ?
C7 C8 1.479(4) . ?
C7 C11 1.541(4) . ?
C7' C8' 1.471(4) . ?
C7' C11' 1.533(4) . ?
C8 C9 1.532(4) . ?
C8' C9' 1.536(4) . ?
C9 C10 1.506(4) . ?
C9' C10' 1.522(4) . ?
C10 C14 1.523(4) . ?
C10' C14' 1.515(4) . ?
C11 C12 1.534(4) . ?
C11 C13 1.540(4) . ?
C11 C15' 1.551(4) . ?
C11' C12' 1.532(4) . ?
C11' C13' 1.543(4) . ?
C11' C15 1.569(4) . ?

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
C12 O4 C16 115.6(2) . . ?
C12' O8 C16' 114.2(2) . . ?
C10 C1 C2 119.0(3) . . ?
C10 C1 C5 60.83(18) . . ?
C2 C1 C5 107.5(3) . . ?
C10' C1' C2' 118.8(3) . . ?
C10' C1' C5' 60.92(18) . . ?
C2' C1' C5' 107.7(2) . . ?
C3 C2 C1 103.7(2) . . ?
C3' C2' C1' 103.5(2) . . ?
C4 C3 C2 113.5(3) . . ?
C4' C3' C2' 113.1(3) . . ?
C3 C4 C5 110.9(3) . . ?
C3 C4 C15 124.2(3) . . ?
C5 C4 C15 124.6(3) . . ?
C3' C4' C5' 111.7(3) . . ?
C3' C4' C15' 122.9(3) . . ?
C5' C4' C15' 124.8(2) . . ?
C6 C5 C4 120.2(3) . . ?
C6 C5 C10 118.2(3) . . ?
C4 C5 C10 118.2(2) . . ?
C6 C5 C1 121.5(2) . . ?
C4 C5 C1 104.4(2) . . ?
C10 C5 C1 57.91(18) . . ?
C6' C5' C4' 119.8(3) . . ?
C6' C5' C10' 117.9(2) . . ?
C4' C5' C10' 118.9(3) . . ?
C6' C5' C1' 122.0(3) . . ?
C4' C5' C1' 103.8(2) . . ?
C10' C5' C1' 57.77(18) . . ?
C7 C6 C5 126.1(3) . . ?
C7' C6' C5' 126.1(3) . . ?
C6 C7 C8 116.2(3) . . ?
C6 C7 C11 121.2(3) . . ?
C8 C7 C11 122.1(3) . . ?
C6' C7' C8' 115.7(3) . . ?
C6' C7' C11' 122.8(3) . . ?
C8' C7' C11' 120.8(2) . . ?
O2 C8 C7 124.1(3) . . ?
O2 C8 C9 118.4(3) . . ?
C7 C8 C9 117.4(3) . . ?
O6 C8' C7' 122.6(3) . . ?
O6 C8' C9' 118.8(3) . . ?
C7' C8' C9' 118.6(2) . . ?
O1 C9 C10 109.4(2) . . ?
O1 C9 C8 105.7(2) . . ?
C10 C9 C8 116.9(2) . . ?
O5 C9' C10' 114.4(2) . . ?
O5 C9' C8' 106.2(2) . . ?
C10' C9' C8' 115.4(2) . . ?
C1 C10 C9 112.9(2) . . ?
C1 C10 C14 120.7(3) . . ?
C9 C10 C14 113.9(2) . . ?
C1 C10 C5 61.26(18) . . ?
C9 C10 C5 114.8(2) . . ?
C14 C10 C5 123.2(3) . . ?
C1' C10' C14' 120.2(3) . . ?
C1' C10' C9' 112.8(2) . . ?
C14' C10' C9' 114.7(2) . . ?
C1' C10' C5' 61.31(19) . . ?
C14' C10' C5' 121.8(3) . . ?
C9' C10' C5' 115.5(3) . . ?
C12 C11 C13 111.6(2) . . ?
C12 C11 C7 104.3(2) . . ?
C13 C11 C7 113.9(3) . . ?
C12 C11 C15' 106.4(2) . . ?
C13 C11 C15' 108.4(2) . . ?
C7 C11 C15' 112.0(2) . . ?
C12' C11' C7' 112.2(2) . . ?
C12' C11' C13' 105.6(2) . . ?
C7' C11' C13' 113.0(3) . . ?
C12' C11' C15 105.2(2) . . ?
C7' C11' C15 112.4(2) . . ?
C13' C11' C15 107.9(2) . . ?
O3 C12 O4 121.7(3) . . ?
O3 C12 C11 124.0(3) . . ?
O4 C12 C11 114.2(3) . . ?
O7 C12' O8 122.6(3) . . ?
O7 C12' C11' 123.3(3) . . ?
O8 C12' C11' 114.1(3) . . ?
C4 C15 C11' 117.6(2) . . ?
C4' C15' C11 118.6(2) . . ?

_refine_diff_density_max         0.540
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_cu_hb_20201202_0m
_database_code_depnum_ccdc_archive 'CCDC 2070045'
loop_
_audit_author_name
_audit_author_address
'Danyang Zhang'
;North China University of Science and Technology
China
;
_audit_update_record             
;
2021-03-14 deposited with the CCDC.	2021-06-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H38 O9'
_chemical_formula_weight         590.64

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.166(5)
_cell_length_b                   10.915(4)
_cell_length_c                   12.530(5)
_cell_angle_alpha                90
_cell_angle_beta                 117.354(13)
_cell_angle_gamma                90
_cell_volume                     1477.9(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4315
_cell_measurement_theta_min      3.9795
_cell_measurement_theta_max      74.037
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_F_000             628
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.787
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6432
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26238
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_av_R_equivalents  0.0839
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.972
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_full        66.594
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5223
_reflns_number_gt                3666
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.890
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0866P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0052(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1339 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.07(17)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5223
_refine_ls_number_parameters     399
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1520
_refine_ls_wR_factor_gt          0.1324
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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
C1 C 0.9625(5) 0.8208(5) 0.8061(6) 0.0593(14) Uani 1 1 d . . . . .
H1 H 0.988154 0.863226 0.750362 0.071 Uiso 1 1 calc R U . . .
C2 C 0.9961(6) 0.8768(6) 0.9264(6) 0.0698(17) Uani 1 1 d . . . . .
H2A H 1.018516 0.820494 0.995308 0.084 Uiso 1 1 calc R U . . .
H2B H 1.043050 0.954637 0.946371 0.084 Uiso 1 1 calc R U . . .
C3 C 0.8630(6) 0.8809(5) 0.8336(6) 0.0612(15) Uani 1 1 d . . . . .
H3 H 0.824735 0.960553 0.794933 0.073 Uiso 1 1 calc R U . . .
C4 C 0.7829(5) 0.7776(5) 0.8338(5) 0.0502(12) Uani 1 1 d . . . . .
C5 C 0.8322(5) 0.6671(5) 0.8196(5) 0.0482(12) Uani 1 1 d . . . . .
C6 C 0.7635(4) 0.5623(5) 0.7938(5) 0.0448(11) Uani 1 1 d . . . . .
C7 C 0.7810(4) 0.4563(5) 0.7263(5) 0.0480(12) Uani 1 1 d . . . . .
H7 H 0.827620 0.390219 0.785078 0.058 Uiso 1 1 calc R U . . .
C8 C 0.8553(5) 0.4951(5) 0.6610(5) 0.0497(12) Uani 1 1 d . . . . .
C9 C 0.8924(4) 0.6307(5) 0.6656(5) 0.0480(12) Uani 1 1 d . . . . .
H9 H 0.816931 0.678511 0.612044 0.058 Uiso 1 1 calc R U . . .
C10 C 0.9417(5) 0.6806(5) 0.7950(5) 0.0491(12) Uani 1 1 d . . . . .
C11 C 0.6430(5) 0.4128(5) 0.6488(5) 0.0516(13) Uani 1 1 d . . . . .
C12 C 0.5822(5) 0.4670(6) 0.5253(5) 0.0646(16) Uani 1 1 d . . . . .
H12A H 0.587153 0.556545 0.531045 0.097 Uiso 1 1 calc R U . . .
H12B H 0.495166 0.441831 0.484211 0.097 Uiso 1 1 calc R U . . .
H12C H 0.624450 0.438077 0.479661 0.097 Uiso 1 1 calc R U . . .
C13 C 1.0568(5) 0.6086(6) 0.8808(5) 0.0584(14) Uani 1 1 d . . . . .
H13A H 1.035777 0.521571 0.878150 0.088 Uiso 1 1 calc R U . . .
H13B H 1.086206 0.639542 0.962771 0.088 Uiso 1 1 calc R U . . .
H13C H 1.122014 0.618494 0.856182 0.088 Uiso 1 1 calc R U . . .
C14 C 0.6649(4) 0.7795(5) 0.8278(5) 0.0505(13) Uani 1 1 d . . . . .
H14 H 0.631349 0.854451 0.838219 0.061 Uiso 1 1 calc R U . . .
O1 O 0.9789(3) 0.6408(4) 0.6200(4) 0.0586(10) Uani 1 1 d . . . . .
H1A H 0.967987 0.707469 0.582905 0.088 Uiso 1 1 calc R U . . .
O2 O 0.8868(4) 0.4194(4) 0.6097(4) 0.0687(11) Uani 1 1 d . . . . .
O3 O 0.6342(3) 0.2796(4) 0.6358(4) 0.0622(10) Uani 1 1 d . . . . .
O4 O 0.6206(4) 0.1187(4) 0.7397(5) 0.0877(15) Uani 1 1 d . . . . .
O5 O 0.2003(3) 0.5380(3) 0.6466(3) 0.0534(9) Uani 1 1 d . . . . .
H5 H 0.133397 0.569824 0.636769 0.080 Uiso 1 1 calc R U . . .
O6 O 0.0750(3) 0.6283(4) 0.4124(3) 0.0574(10) Uani 1 1 d . . . . .
O7 O 0.0731(4) 0.6647(5) 0.2353(4) 0.0752(12) Uani 1 1 d . . . . .
O8 O -0.3440(6) 0.6069(10) 0.3421(7) 0.156(4) Uani 1 1 d . . . . .
H8 H -0.421355 0.600285 0.311712 0.234 Uiso 1 1 calc R U . . .
C1' C 0.3856(5) 0.7803(5) 0.7426(5) 0.0535(13) Uani 1 1 d . . . . .
H1' H 0.429157 0.858765 0.744857 0.064 Uiso 1 1 calc R U . . .
C2' C 0.2660(5) 0.7856(6) 0.7511(6) 0.0613(14) Uani 1 1 d . . . . .
H2'A H 0.249688 0.719358 0.796004 0.074 Uiso 1 1 calc R U . . .
H2'B H 0.234982 0.867305 0.758819 0.074 Uiso 1 1 calc R U . . .
C3' C 0.2612(5) 0.7535(5) 0.6330(5) 0.0556(14) Uani 1 1 d . . . . .
H3' H 0.227247 0.815454 0.566867 0.067 Uiso 1 1 calc R U . . .
C4' C 0.2611(4) 0.6184(5) 0.5992(5) 0.0464(11) Uani 1 1 d . . . . .
C5' C 0.4003(4) 0.5866(5) 0.6580(5) 0.0459(12) Uani 1 1 d . . . . .
H5' H 0.432894 0.624118 0.605334 0.055 Uiso 1 1 calc R U . . .
C6' C 0.4391(4) 0.4536(5) 0.6723(5) 0.0496(12) Uani 1 1 d . . . . .
H6'A H 0.404000 0.413767 0.592438 0.059 Uiso 1 1 calc R U . . .
H6'B H 0.406608 0.410708 0.721504 0.059 Uiso 1 1 calc R U . . .
C7' C 0.5818(4) 0.4435(5) 0.7336(5) 0.0459(12) Uani 1 1 d . . . . .
C8' C 0.6483(4) 0.5622(5) 0.7903(4) 0.0446(11) Uani 1 1 d . . . . .
C9' C 0.5962(4) 0.6708(5) 0.8062(4) 0.0455(11) Uani 1 1 d . . . . .
C10' C 0.4616(4) 0.6601(5) 0.7794(4) 0.0455(11) Uani 1 1 d . . . . .
C11' C 0.6226(5) 0.3276(5) 0.8105(6) 0.0563(14) Uani 1 1 d . . . . .
C12' C 0.6263(5) 0.2279(6) 0.7311(7) 0.0650(16) Uani 1 1 d . . . . .
C13' C 0.6553(6) 0.3100(7) 0.9232(7) 0.080(2) Uani 1 1 d . . . . .
H13D H 0.682746 0.231381 0.957832 0.095 Uiso 1 1 calc R U . . .
H13E H 0.651828 0.375607 0.971396 0.095 Uiso 1 1 calc R U . . .
C14' C 0.4561(5) 0.5963(6) 0.8859(5) 0.0585(14) Uani 1 1 d . . . . .
H14A H 0.511011 0.524818 0.909897 0.088 Uiso 1 1 calc R U . . .
H14B H 0.371078 0.569770 0.862215 0.088 Uiso 1 1 calc R U . . .
H14C H 0.482771 0.653476 0.953490 0.088 Uiso 1 1 calc R U . . .
C15' C 0.2063(5) 0.6025(6) 0.4648(5) 0.0557(13) Uani 1 1 d . . . . .
H15A H 0.246550 0.659454 0.431973 0.067 Uiso 1 1 calc R U . . .
H15B H 0.219818 0.517695 0.445438 0.067 Uiso 1 1 calc R U . . .
C1" C 0.0183(5) 0.6554(5) 0.2938(5) 0.0552(13) Uani 1 1 d . . . . .
C2" C -0.1166(5) 0.6742(6) 0.2463(5) 0.0650(15) Uani 1 1 d . . . . .
C3" C -0.1768(5) 0.6304(6) 0.3021(6) 0.0656(15) Uani 1 1 d . . . . .
H3" H -0.130570 0.588251 0.375785 0.079 Uiso 1 1 calc R U . . .
C4" C -0.3127(6) 0.6424(8) 0.2575(7) 0.087(2) Uani 1 1 d . . . . .
H4AA H -0.337705 0.728680 0.235316 0.104 Uiso 1 1 calc R U . . .
H4AB H -0.356739 0.591274 0.184769 0.104 Uiso 1 1 calc R U . . .
C5" C -0.1768(8) 0.7413(14) 0.1292(9) 0.152(6) Uani 1 1 d . . . . .
H5AA H -0.223005 0.811558 0.136572 0.229 Uiso 1 1 calc R U . . .
H5BA H -0.233662 0.686099 0.066374 0.229 Uiso 1 1 calc R U . . .
H5CA H -0.113186 0.770198 0.107811 0.229 Uiso 1 1 calc R U . . .
O1S O 0.9614(5) 0.8575(4) 0.5142(5) 0.0823(14) Uani 1 1 d G . . . .
H1SA H 0.898828 0.902144 0.473137 0.124 Uiso 1 1 d G U . . .
H1SB H 1.003213 0.858646 0.475324 0.124 Uiso 1 1 d G U . . .


_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
C1 C2 1.499(9) . ?
C1 C3 1.548(8) . ?
C1 C10 1.547(8) . ?
C1 H1 1.0000 . ?
C2 C3 1.498(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.491(8) . ?
C3 H3 1.0000 . ?
C4 C5 1.395(8) . ?
C4 C14 1.403(7) . ?
C5 C6 1.364(7) . ?
C5 C10 1.506(7) . ?
C6 C8' 1.383(7) . ?
C6 C7 1.505(8) . ?
C7 C8 1.531(7) . ?
C7 C11 1.578(7) . ?
C7 H7 1.0000 . ?
C8 O2 1.212(6) . ?
C8 C9 1.541(8) . ?
C9 O1 1.413(5) . ?
C9 C10 1.548(8) . ?
C9 H9 1.0000 . ?
C10 C13 1.533(8) . ?
C11 O3 1.462(7) . ?
C11 C12 1.498(8) . ?
C11 C7' 1.588(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C9' 1.404(7) . ?
C14 H14 0.9500 . ?
O1 H1A 0.8400 . ?
O3 C12' 1.364(8) . ?
O4 C12' 1.202(7) . ?
O5 C4' 1.440(6) . ?
O5 H5 0.8400 . ?
O6 C1" 1.354(6) . ?
O6 C15' 1.448(6) . ?
O7 C1" 1.200(6) . ?
O8 C4" 1.338(9) . ?
O8 H8 0.8400 . ?
C1' C2' 1.509(7) . ?
C1' C3' 1.534(8) . ?
C1' C10' 1.548(7) . ?
C1' H1' 1.0000 . ?
C2' C3' 1.497(8) . ?
C2' H2'A 0.9900 . ?
C2' H2'B 0.9900 . ?
C3' C4' 1.534(8) . ?
C3' H3' 1.0000 . ?
C4' C15' 1.510(8) . ?
C4' C5' 1.544(6) . ?
C5' C6' 1.512(8) . ?
C5' C10' 1.572(7) . ?
C5' H5' 1.0000 . ?
C6' C7' 1.545(6) . ?
C6' H6'A 0.9900 . ?
C6' H6'B 0.9900 . ?
C7' C8' 1.520(7) . ?
C7' C11' 1.529(8) . ?
C8' C9' 1.401(7) . ?
C9' C10' 1.517(6) . ?
C10' C14' 1.533(7) . ?
C11' C13' 1.294(9) . ?
C11' C12' 1.489(9) . ?
C13' H13D 0.9500 . ?
C13' H13E 0.9500 . ?
C14' H14A 0.9800 . ?
C14' H14B 0.9800 . ?
C14' H14C 0.9800 . ?
C15' H15A 0.9900 . ?
C15' H15B 0.9900 . ?
C1" C2" 1.481(8) . ?
C2" C3" 1.314(8) . ?
C2" C5" 1.496(10) . ?
C3" C4" 1.487(9) . ?
C3" H3" 0.9500 . ?
C4" H4AA 0.9900 . ?
C4" H4AB 0.9900 . ?
C5" H5AA 0.9800 . ?
C5" H5BA 0.9800 . ?
C5" H5CA 0.9800 . ?
O1S H1SA 0.8500 . ?
O1S H1SB 0.8499 . ?

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
C2 C1 C3 58.9(4) . . ?
C2 C1 C10 116.8(5) . . ?
C3 C1 C10 109.1(4) . . ?
C2 C1 H1 119.1 . . ?
C3 C1 H1 119.1 . . ?
C10 C1 H1 119.1 . . ?
C3 C2 C1 62.2(4) . . ?
C3 C2 H2A 117.5 . . ?
C1 C2 H2A 117.5 . . ?
C3 C2 H2B 117.5 . . ?
C1 C2 H2B 117.5 . . ?
H2A C2 H2B 114.6 . . ?
C4 C3 C2 116.7(6) . . ?
C4 C3 C1 105.0(5) . . ?
C2 C3 C1 58.9(4) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C1 C3 H3 119.9 . . ?
C5 C4 C14 119.7(5) . . ?
C5 C4 C3 109.5(4) . . ?
C14 C4 C3 130.0(5) . . ?
C6 C5 C4 120.2(4) . . ?
C6 C5 C10 122.5(5) . . ?
C4 C5 C10 114.4(5) . . ?
C5 C6 C8' 120.6(4) . . ?
C5 C6 C7 123.3(4) . . ?
C8' C6 C7 112.6(4) . . ?
C6 C7 C8 111.0(4) . . ?
C6 C7 C11 101.1(4) . . ?
C8 C7 C11 118.5(4) . . ?
C6 C7 H7 108.6 . . ?
C8 C7 H7 108.6 . . ?
C11 C7 H7 108.6 . . ?
O2 C8 C7 120.2(5) . . ?
O2 C8 C9 121.0(5) . . ?
C7 C8 C9 118.7(4) . . ?
O1 C9 C8 108.7(4) . . ?
O1 C9 C10 113.2(4) . . ?
C8 C9 C10 110.0(4) . . ?
O1 C9 H9 108.3 . . ?
C8 C9 H9 108.3 . . ?
C10 C9 H9 108.3 . . ?
C5 C10 C13 114.5(4) . . ?
C5 C10 C9 103.1(4) . . ?
C13 C10 C9 110.1(4) . . ?
C5 C10 C1 101.7(4) . . ?
C13 C10 C1 112.7(5) . . ?
C9 C10 C1 114.3(4) . . ?
O3 C11 C12 107.5(5) . . ?
O3 C11 C7 111.8(4) . . ?
C12 C11 C7 113.4(5) . . ?
O3 C11 C7' 104.6(4) . . ?
C12 C11 C7' 116.6(4) . . ?
C7 C11 C7' 102.6(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9' C14 C4 120.2(5) . . ?
C9' C14 H14 119.9 . . ?
C4 C14 H14 119.9 . . ?
C9 O1 H1A 109.5 . . ?
C12' O3 C11 110.1(5) . . ?
C4' O5 H5 109.5 . . ?
C1" O6 C15' 116.1(4) . . ?
C4" O8 H8 109.5 . . ?
C2' C1' C3' 58.9(4) . . ?
C2' C1' C10' 118.3(5) . . ?
C3' C1' C10' 108.3(4) . . ?
C2' C1' H1' 118.7 . . ?
C3' C1' H1' 118.7 . . ?
C10' C1' H1' 118.7 . . ?
C3' C2' C1' 61.4(4) . . ?
C3' C2' H2'A 117.6 . . ?
C1' C2' H2'A 117.6 . . ?
C3' C2' H2'B 117.6 . . ?
C1' C2' H2'B 117.6 . . ?
H2'A C2' H2'B 114.7 . . ?
C2' C3' C1' 59.7(4) . . ?
C2' C3' C4' 119.5(5) . . ?
C1' C3' C4' 107.8(4) . . ?
C2' C3' H3' 118.3 . . ?
C1' C3' H3' 118.3 . . ?
C4' C3' H3' 118.3 . . ?
O5 C4' C15' 110.1(4) . . ?
O5 C4' C3' 114.1(4) . . ?
C15' C4' C3' 111.2(5) . . ?
O5 C4' C5' 109.0(4) . . ?
C15' C4' C5' 109.3(4) . . ?
C3' C4' C5' 102.8(4) . . ?
C6' C5' C4' 119.1(4) . . ?
C6' C5' C10' 113.1(4) . . ?
C4' C5' C10' 106.0(4) . . ?
C6' C5' H5' 105.9 . . ?
C4' C5' H5' 105.9 . . ?
C10' C5' H5' 105.9 . . ?
C5' C6' C7' 110.2(4) . . ?
C5' C6' H6'A 109.6 . . ?
C7' C6' H6'A 109.6 . . ?
C5' C6' H6'B 109.6 . . ?
C7' C6' H6'B 109.6 . . ?
H6'A C6' H6'B 108.1 . . ?
C8' C7' C11' 117.5(4) . . ?
C8' C7' C6' 114.0(4) . . ?
C11' C7' C6' 109.7(4) . . ?
C8' C7' C11 100.4(4) . . ?
C11' C7' C11 97.5(4) . . ?
C6' C7' C11 116.6(4) . . ?
C6 C8' C9' 120.9(4) . . ?
C6 C8' C7' 109.3(4) . . ?
C9' C8' C7' 127.5(4) . . ?
C8' C9' C14 118.3(4) . . ?
C8' C9' C10' 114.6(4) . . ?
C14 C9' C10' 126.4(4) . . ?
C9' C10' C14' 108.4(4) . . ?
C9' C10' C1' 115.9(4) . . ?
C14' C10' C1' 112.7(4) . . ?
C9' C10' C5' 103.7(4) . . ?
C14' C10' C5' 114.8(4) . . ?
C1' C10' C5' 101.0(4) . . ?
C13' C11' C12' 122.1(6) . . ?
C13' C11' C7' 131.3(6) . . ?
C12' C11' C7' 106.5(5) . . ?
O4 C12' O3 121.2(6) . . ?
O4 C12' C11' 130.1(7) . . ?
O3 C12' C11' 108.6(5) . . ?
C11' C13' H13D 120.0 . . ?
C11' C13' H13E 120.0 . . ?
H13D C13' H13E 120.0 . . ?
C10' C14' H14A 109.5 . . ?
C10' C14' H14B 109.5 . . ?
H14A C14' H14B 109.5 . . ?
C10' C14' H14C 109.5 . . ?
H14A C14' H14C 109.5 . . ?
H14B C14' H14C 109.5 . . ?
O6 C15' C4' 108.2(4) . . ?
O6 C15' H15A 110.1 . . ?
C4' C15' H15A 110.1 . . ?
O6 C15' H15B 110.1 . . ?
C4' C15' H15B 110.1 . . ?
H15A C15' H15B 108.4 . . ?
O7 C1" O6 122.9(5) . . ?
O7 C1" C2" 124.6(5) . . ?
O6 C1" C2" 112.5(4) . . ?
C3" C2" C1" 121.4(5) . . ?
C3" C2" C5" 124.0(6) . . ?
C1" C2" C5" 114.5(6) . . ?
C2" C3" C4" 124.2(6) . . ?
C2" C3" H3" 117.9 . . ?
C4" C3" H3" 117.9 . . ?
O8 C4" C3" 110.4(6) . . ?
O8 C4" H4AA 109.6 . . ?
C3" C4" H4AA 109.6 . . ?
O8 C4" H4AB 109.6 . . ?
C3" C4" H4AB 109.6 . . ?
H4AA C4" H4AB 108.1 . . ?
C2" C5" H5AA 109.5 . . ?
C2" C5" H5BA 109.5 . . ?
H5AA C5" H5BA 109.5 . . ?
C2" C5" H5CA 109.5 . . ?
H5AA C5" H5CA 109.5 . . ?
H5BA C5" H5CA 109.5 . . ?
H1SA O1S H1SB 104.5 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 C1 C2 C3 -97.1(5) . . . . ?
C1 C2 C3 C4 92.0(6) . . . . ?
C2 C1 C3 C4 -112.4(6) . . . . ?
C10 C1 C3 C4 -2.0(6) . . . . ?
C10 C1 C3 C2 110.4(6) . . . . ?
C2 C3 C4 C5 -57.6(7) . . . . ?
C1 C3 C4 C5 4.8(6) . . . . ?
C2 C3 C4 C14 133.1(6) . . . . ?
C1 C3 C4 C14 -164.5(6) . . . . ?
C14 C4 C5 C6 3.3(8) . . . . ?
C3 C4 C5 C6 -167.3(5) . . . . ?
C14 C4 C5 C10 164.5(5) . . . . ?
C3 C4 C5 C10 -6.1(6) . . . . ?
C4 C5 C6 C8' -4.9(8) . . . . ?
C10 C5 C6 C8' -164.5(5) . . . . ?
C4 C5 C6 C7 152.5(5) . . . . ?
C10 C5 C6 C7 -7.1(8) . . . . ?
C5 C6 C7 C8 -16.4(7) . . . . ?
C8' C6 C7 C8 142.6(5) . . . . ?
C5 C6 C7 C11 -143.0(5) . . . . ?
C8' C6 C7 C11 16.0(6) . . . . ?
C6 C7 C8 O2 174.2(5) . . . . ?
C11 C7 C8 O2 -69.6(7) . . . . ?
C6 C7 C8 C9 -3.8(6) . . . . ?
C11 C7 C8 C9 112.4(5) . . . . ?
O2 C8 C9 O1 -9.0(7) . . . . ?
C7 C8 C9 O1 168.9(4) . . . . ?
O2 C8 C9 C10 -133.6(5) . . . . ?
C7 C8 C9 C10 44.4(6) . . . . ?
C6 C5 C10 C13 -73.0(7) . . . . ?
C4 C5 C10 C13 126.3(5) . . . . ?
C6 C5 C10 C9 46.5(6) . . . . ?
C4 C5 C10 C9 -114.1(5) . . . . ?
C6 C5 C10 C1 165.2(5) . . . . ?
C4 C5 C10 C1 4.5(6) . . . . ?
O1 C9 C10 C5 176.6(4) . . . . ?
C8 C9 C10 C5 -61.5(5) . . . . ?
O1 C9 C10 C13 -60.8(6) . . . . ?
C8 C9 C10 C13 61.1(5) . . . . ?
O1 C9 C10 C1 67.2(6) . . . . ?
C8 C9 C10 C1 -170.9(4) . . . . ?
C2 C1 C10 C5 62.8(6) . . . . ?
C3 C1 C10 C5 -1.2(6) . . . . ?
C2 C1 C10 C13 -60.2(6) . . . . ?
C3 C1 C10 C13 -124.3(5) . . . . ?
C2 C1 C10 C9 173.1(4) . . . . ?
C3 C1 C10 C9 109.1(5) . . . . ?
C6 C7 C11 O3 -143.7(4) . . . . ?
C8 C7 C11 O3 94.9(6) . . . . ?
C6 C7 C11 C12 94.5(5) . . . . ?
C8 C7 C11 C12 -26.9(7) . . . . ?
C6 C7 C11 C7' -32.1(5) . . . . ?
C8 C7 C11 C7' -153.5(4) . . . . ?
C5 C4 C14 C9' -0.6(8) . . . . ?
C3 C4 C14 C9' 167.8(6) . . . . ?
C12 C11 O3 C12' -148.8(4) . . . . ?
C7 C11 O3 C12' 86.1(5) . . . . ?
C7' C11 O3 C12' -24.2(5) . . . . ?
C10' C1' C2' C3' -95.2(5) . . . . ?
C1' C2' C3' C4' 94.4(5) . . . . ?
C10' C1' C3' C2' 112.6(5) . . . . ?
C2' C1' C3' C4' -114.3(5) . . . . ?
C10' C1' C3' C4' -1.7(6) . . . . ?
C2' C3' C4' O5 32.2(7) . . . . ?
C1' C3' C4' O5 96.9(5) . . . . ?
C2' C3' C4' C15' 157.4(4) . . . . ?
C1' C3' C4' C15' -137.9(4) . . . . ?
C2' C3' C4' C5' -85.7(5) . . . . ?
C1' C3' C4' C5' -20.9(5) . . . . ?
O5 C4' C5' C6' 43.4(6) . . . . ?
C15' C4' C5' C6' -77.0(6) . . . . ?
C3' C4' C5' C6' 164.7(4) . . . . ?
O5 C4' C5' C10' -85.4(5) . . . . ?
C15' C4' C5' C10' 154.2(4) . . . . ?
C3' C4' C5' C10' 36.0(5) . . . . ?
C4' C5' C6' C7' -179.6(4) . . . . ?
C10' C5' C6' C7' -54.2(5) . . . . ?
C5' C6' C7' C8' 13.5(6) . . . . ?
C5' C6' C7' C11' 147.7(5) . . . . ?
C5' C6' C7' C11 -102.8(5) . . . . ?
O3 C11 C7' C8' 153.4(4) . . . . ?
C12 C11 C7' C8' -88.1(5) . . . . ?
C7 C11 C7' C8' 36.5(5) . . . . ?
O3 C11 C7' C11' 33.5(5) . . . . ?
C12 C11 C7' C11' 152.1(5) . . . . ?
C7 C11 C7' C11' -83.3(5) . . . . ?
O3 C11 C7' C6' -83.0(5) . . . . ?
C12 C11 C7' C6' 35.6(7) . . . . ?
C7 C11 C7' C6' 160.2(4) . . . . ?
C5 C6 C8' C9' 3.8(8) . . . . ?
C7 C6 C8' C9' -155.9(5) . . . . ?
C5 C6 C8' C7' 167.7(5) . . . . ?
C7 C6 C8' C7' 8.0(6) . . . . ?
C11' C7' C8' C6 76.0(6) . . . . ?
C6' C7' C8' C6 -153.6(4) . . . . ?
C11 C7' C8' C6 -28.1(5) . . . . ?
C11' C7' C8' C9' -121.4(6) . . . . ?
C6' C7' C8' C9' 9.0(7) . . . . ?
C11 C7' C8' C9' 134.4(5) . . . . ?
C6 C8' C9' C14 -1.0(7) . . . . ?
C7' C8' C9' C14 -161.8(5) . . . . ?
C6 C8' C9' C10' 170.2(4) . . . . ?
C7' C8' C9' C10' 9.5(7) . . . . ?
C4 C14 C9' C8' -0.5(7) . . . . ?
C4 C14 C9' C10' -170.6(5) . . . . ?
C8' C9' C10' C14' 77.3(5) . . . . ?
C14 C9' C10' C14' -112.3(6) . . . . ?
C8' C9' C10' C1' -154.8(5) . . . . ?
C14 C9' C10' C1' 15.6(7) . . . . ?
C8' C9' C10' C5' -45.1(6) . . . . ?
C14 C9' C10' C5' 125.3(5) . . . . ?
C2' C1' C10' C9' -161.8(5) . . . . ?
C3' C1' C10' C9' 134.3(4) . . . . ?
C2' C1' C10' C14' -36.0(7) . . . . ?
C3' C1' C10' C14' -100.0(5) . . . . ?
C2' C1' C10' C5' 86.9(5) . . . . ?
C3' C1' C10' C5' 23.0(5) . . . . ?
C6' C5' C10' C9' 70.9(5) . . . . ?
C4' C5' C10' C9' -156.9(4) . . . . ?
C6' C5' C10' C14' -47.2(5) . . . . ?
C4' C5' C10' C14' 85.0(5) . . . . ?
C6' C5' C10' C1' -168.7(4) . . . . ?
C4' C5' C10' C1' -36.5(5) . . . . ?
C8' C7' C11' C13' 39.0(8) . . . . ?
C6' C7' C11' C13' -93.4(8) . . . . ?
C11 C7' C11' C13' 144.8(7) . . . . ?
C8' C7' C11' C12' -137.9(5) . . . . ?
C6' C7' C11' C12' 89.7(5) . . . . ?
C11 C7' C11' C12' -32.1(5) . . . . ?
C11 O3 C12' O4 -178.6(5) . . . . ?
C11 O3 C12' C11' 3.1(6) . . . . ?
C13' C11' C12' O4 25.0(11) . . . . ?
C7' C11' C12' O4 -157.8(6) . . . . ?
C13' C11' C12' O3 -156.9(6) . . . . ?
C7' C11' C12' O3 20.3(6) . . . . ?
C1" O6 C15' C4' 160.4(5) . . . . ?
O5 C4' C15' O6 58.1(6) . . . . ?
C3' C4' C15' O6 -69.3(5) . . . . ?
C5' C4' C15' O6 177.8(4) . . . . ?
C15' O6 C1" O7 -4.0(8) . . . . ?
C15' O6 C1" C2" 177.1(5) . . . . ?
O7 C1" C2" C3" 160.4(7) . . . . ?
O6 C1" C2" C3" -20.7(8) . . . . ?
O7 C1" C2" C5" -17.1(11) . . . . ?
O6 C1" C2" C5" 161.8(8) . . . . ?
C1" C2" C3" C4" -177.9(7) . . . . ?
C5" C2" C3" C4" -0.7(13) . . . . ?
C2" C3" C4" O8 -169.9(8) . . . . ?

_refine_diff_density_max         0.259
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.078

####################################################################### 
# 
# 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_exp_3305
_database_code_depnum_ccdc_archive 'CCDC 2070044'
loop_
_audit_author_name
_audit_author_address
'Danyang Zhang'
;North China University of Science and Technology
China
;
_audit_update_record             
;
2021-03-14 deposited with the CCDC.	2021-06-27 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif by Daniel Kratzert, Freiburg 2019,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C31 H31 O7'
_chemical_formula_moiety         ?
_chemical_formula_weight         515.56
_chemical_melting_point          ?
_chemical_absolute_configuration ad
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   16.3254(2)
_cell_length_b                   13.09390(10)
_cell_length_c                   18.2248(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.5100(10)
_cell_angle_gamma                90
_cell_volume                     3830.43(7)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    22843
_cell_measurement_theta_min      2.4680
_cell_measurement_theta_max      75.8580
_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_F_000             1638
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92451
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;

CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_olex2_diffrn_ambient_temperature_device ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details      
;

List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00  12.00   0.50    0.24    --  -43.30 101.00 -58.00  168
  2  ω    -69.00 -19.00   0.50    2.00    --  -90.25 125.00   0.00  100
  3  ω    -74.00 -49.00   0.50    2.00    --  -90.25 101.00 -58.00   50
  4  ω    -98.00 -45.00   0.50    0.24    --  -43.30 -57.00   0.00  106
  5  ω   -111.00 -70.00   0.50    0.24    --  -43.30-125.00  60.00   82
  6  ω   -108.00 -72.00   0.50    0.24    --  -43.30-125.00   0.00   72
  7  ω   -117.00 -70.00   0.50    0.24    --  -43.30-125.00 -90.00   94
  8  ω   -147.00 -84.00   0.50    2.00    --  -90.25-101.00-162.00  126
  9  ω     14.00  84.00   0.50    0.24    --   43.30-101.00-162.00  140
 10  ω     68.00  94.00   0.50    2.00    --  109.88-101.00-162.00   52
 11  ω    103.00 132.00   0.50    2.00    --  109.88 -77.00-180.00   58
 12  ω     63.00 100.00   0.50    2.00    --  109.88 -77.00-180.00   74
 13  ω     37.00 102.00   0.50    2.00    --  109.88 -94.00 -90.00  130
 14  ω     36.00 102.00   0.50    2.00    --  109.88 -94.00   0.00  132
 15  ω     32.00 127.00   0.50    2.00    --  109.88 -30.00 150.00  190
 16  ω    112.00 176.00   0.50    2.00    --  109.88  61.00  90.00  128
 17  ω    108.00 174.00   0.50    2.00    --  109.88 101.00 -58.00  132
 18  ω    152.00 177.00   0.50    2.00    --  109.88  45.00-150.00   50
 19  ω     91.00 133.00   0.50    2.00    --  109.88  45.00-150.00   84
 20  ω     92.00 172.00   0.50    2.00    --  109.88  45.00  30.00  160
 21  ω   -103.00 -72.00   0.50    0.30    --  -43.30-125.00  90.00   62
 22  ω      3.00  29.00   0.50    0.30    --   43.18-101.00-162.00   52
 23  ω   -111.00 -79.00   0.50    0.30    --  -43.18 -57.00-180.00   64
 24  ω    -64.00 -20.00   0.50    0.30    --  -43.18 -57.00-180.00   88
 25  ω    -33.00  65.00   0.50    0.30    --   43.18 -37.00-150.00  196
 26  ω      1.00  26.00   0.50    0.30    --   43.18 -99.00 -60.00   50
 27  ω     55.00  83.00   0.50    0.30    --   43.18 -99.00 -60.00   56
 28  ω   -108.00 -82.00   0.50    2.00    --  -90.25-125.00-120.00   52
 29  ω    -43.00 -17.00   0.50    2.00    --  -90.25 125.00-120.00   52
 30  ω   -163.00-128.00   0.50    2.00    --  -90.25-125.00-120.00   70
 31  ω   -139.00-113.00   0.50    2.00    --  -90.25 -94.00  90.00   52
 32  ω   -112.00 -86.00   0.50    2.00    --  -90.25  30.00 -90.00   52
 33  ω    -49.00 -13.00   0.50    2.00    --  -90.25  30.00 -90.00   72
 34  ω     95.00 123.00   0.50    2.00    --  109.88  45.00 -90.00   56
 35  ω     36.00 119.00   0.50    2.00    --  109.88-125.00  90.00  166
 36  ω    129.00 176.00   0.50    2.00    --  109.88  45.00 -90.00   94
 37  ω     96.00 121.00   0.50    2.00    --  109.88-125.00 -30.00   50
 38  ω     38.00  87.00   0.50    2.00    --  109.88-125.00 -30.00   98
 39  ω     92.00 118.00   0.50    2.00    --  109.88-125.00  30.00   52
 40  ω     48.00  78.00   0.50    2.00    --  109.88-125.00  30.00   60
 41  ω     65.00 105.00   0.50    2.00    --  109.88 -94.00 150.00   80
 42  ω    135.00 176.00   0.50    2.00    --  109.88  30.00  90.00   82
 43  ω     86.00 123.00   0.50    2.00    --  109.88  30.00  90.00   74
 44  ω     36.00  62.00   0.50    2.00    --  109.88 -94.00 150.00   52
 45  ω     81.00 175.00   0.50    2.00    --  109.88  77.00 -30.00  188
 46  ω    118.00 171.00   0.50    2.00    --  109.88 125.00-120.00  106
 47  ω     48.00  73.00   0.50    2.00    --  109.88-101.00-162.00   50
;
_diffrn_reflns_number            41840
_diffrn_reflns_av_unetI/netI     0.0997
_diffrn_reflns_av_R_equivalents  0.1760
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_theta_min         2.466
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_full        66.596
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             13250
_reflns_number_gt                11959
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.881
_reflns_Friedel_fraction_max     0.963
_reflns_Friedel_fraction_full    0.963
_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.
;
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1544P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         13250
_refine_ls_number_parameters     1048
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1905
_refine_ls_wR_factor_gt          0.1506
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.01(8)
_refine_ls_abs_structure_details 
;
 Flack x determined using 4940 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;

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'

_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_
_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 0.4061(2) 0.4075(3) 0.17958(17) 0.0565(7) Uani 1 1 d . . . . .
O002 O 0.0500(2) 0.3803(3) 0.2659(2) 0.0632(8) Uani 1 1 d . . . . .
O003 O 0.2515(2) 0.5042(3) 0.45146(18) 0.0618(8) Uani 1 1 d . . . . .
O7 O 0.1157(2) 0.1132(2) 0.62024(18) 0.0568(8) Uani 1 1 d . . . . .
O6 O 0.1137(2) 0.1986(2) 0.72556(18) 0.0567(8) Uani 1 1 d . . . . .
O5 O 0.0620(3) 0.3928(3) 0.50087(16) 0.0629(8) Uani 1 1 d . . . . .
O007 O 0.3870(3) -0.1181(4) -0.1725(3) 0.0826(12) Uani 1 1 d D . . . .
O008 O 0.6156(2) 0.4914(3) 0.3514(3) 0.0794(12) Uani 1 1 d . . . . .
O009 O 0.5008(2) 0.2395(2) 0.2203(2) 0.0626(9) Uani 1 1 d . . . . .
H009 H 0.521920 0.280439 0.195219 0.094 Uiso 1 1 calc R U . . .
O2 O 0.2579(2) 0.5126(3) 0.80609(18) 0.0657(9) Uani 1 1 d . . . . .
C6 C 0.1989(3) 0.4699(3) 0.6157(2) 0.0403(7) Uani 1 1 d . . . . .
H6 H 0.184089 0.505003 0.567666 0.048 Uiso 1 1 calc R U . . .
O00C O 0.11077(19) 0.5279(2) 0.2915(2) 0.0592(8) Uani 1 1 d . . . . .
O00D O 0.0244(3) 0.1666(6) -0.0418(3) 0.1021(18) Uani 1 1 d . . . . .
C00E C 0.4280(2) 0.2100(3) 0.3912(3) 0.0476(8) Uani 1 1 d . . . . .
H00E H 0.480154 0.239310 0.418107 0.057 Uiso 1 1 calc R U . . .
O00F O 0.5417(3) 0.4343(3) 0.4341(2) 0.0724(10) Uani 1 1 d . . . . .
C00G C 0.2063(3) 0.3279(3) 0.2209(2) 0.0468(8) Uani 1 1 d . . . . .
H00A H 0.193732 0.380907 0.184121 0.070 Uiso 1 1 calc R U . . .
H00B H 0.167716 0.272584 0.208457 0.070 Uiso 1 1 calc R U . . .
H00C H 0.261999 0.303695 0.221858 0.070 Uiso 1 1 calc R U . . .
O00H O 0.2960(3) 0.0469(3) -0.19377(19) 0.0676(9) Uani 1 1 d . . . . .
O1 O 0.2711(3) 0.7020(2) 0.6814(3) 0.0698(10) Uani 1 1 d . . . . .
C00J C 0.2710(2) 0.4442(3) 0.33079(18) 0.0344(7) Uani 1 1 d . . . . .
O4 O -0.0789(2) 0.3107(3) 0.5317(2) 0.0704(10) Uani 1 1 d . . . . .
H4 H -0.062751 0.321278 0.492359 0.106 Uiso 1 1 calc R U . . .
C14' C -0.1102(3) 0.4918(4) 0.5984(3) 0.0554(10) Uani 1 1 d . . . . .
H14A H -0.115183 0.551769 0.627560 0.083 Uiso 1 1 calc R U . . .
H14B H -0.162230 0.455586 0.589759 0.083 Uiso 1 1 calc R U . . .
H14C H -0.096135 0.511286 0.551478 0.083 Uiso 1 1 calc R U . . .
O00M O 0.1837(3) 0.1285(3) 0.10106(17) 0.0702(10) Uani 1 1 d . . . . .
C00N C 0.3056(2) 0.6198(3) 0.3049(2) 0.0407(7) Uani 1 1 d . . . . .
C00O C 0.3051(2) 0.0937(3) -0.0642(2) 0.0433(8) Uani 1 1 d . . . . .
C00P C 0.2799(2) 0.2321(3) 0.3745(2) 0.0409(7) Uani 1 1 d . . . . .
C00Q C 0.1991(2) 0.3703(3) 0.29752(19) 0.0373(7) Uani 1 1 d . . . . .
C00R C 0.3625(3) 0.6639(3) 0.3563(2) 0.0447(8) Uani 1 1 d . . . . .
C00S C 0.2198(2) 0.1520(3) -0.0819(2) 0.0444(8) Uani 1 1 d . . . . .
H00S H 0.191329 0.147127 -0.133965 0.053 Uiso 1 1 calc R U . . .
C7 C 0.1715(2) 0.5271(2) 0.6837(2) 0.0377(7) Uani 1 1 d . . . . .
C00U C 0.2822(3) 0.2954(4) -0.0013(2) 0.0556(10) Uani 1 1 d . . . . .
O00V O 0.4587(4) 0.0643(5) 0.0508(4) 0.109(2) Uani 1 1 d . . . . .
O00W O -0.0399(3) 0.0309(6) -0.0900(3) 0.112(2) Uani 1 1 d . . . . .
C00X C 0.1144(2) 0.4248(3) 0.2855(2) 0.0453(8) Uani 1 1 d . . . . .
C00Y C 0.3972(2) 0.4597(3) 0.30449(19) 0.0359(7) Uani 1 1 d . . . . .
C5' C 0.0286(2) 0.4615(2) 0.70055(19) 0.0363(7) Uani 1 1 d . . . . .
C6' C 0.1180(2) 0.4333(2) 0.69864(18) 0.0329(6) Uani 1 1 d . . . . .
H6' H 0.143572 0.397583 0.744356 0.039 Uiso 1 1 calc R U . . .
C011 C 0.3651(3) 0.2443(4) 0.0189(3) 0.0599(11) Uani 1 1 d . . . . .
H01N H 0.368022 0.208965 0.066112 0.072 Uiso 1 1 calc R U . . .
H01O H 0.408527 0.295856 0.025490 0.072 Uiso 1 1 calc R U . . .
C012 C 0.1846(2) 0.0786(3) -0.0271(2) 0.0453(8) Uani 1 1 d . . . . .
C12' C 0.1347(2) 0.1922(3) 0.6657(2) 0.0401(7) Uani 1 1 d . . . . .
C10' C -0.0430(2) 0.4239(3) 0.6398(2) 0.0404(7) Uani 1 1 d . . . . .
C015 C 0.2187(3) 0.2551(3) -0.0491(2) 0.0490(9) Uani 1 1 d . . . . .
C4' C 0.0170(2) 0.5636(3) 0.7356(2) 0.0421(8) Uani 1 1 d . . . . .
C8 C 0.2473(3) 0.5453(3) 0.7437(2) 0.0461(8) Uani 1 1 d . . . . .
C018 C 0.3308(3) 0.7578(3) 0.3868(3) 0.0578(10) Uani 1 1 d . . . . .
H018 H 0.348808 0.776344 0.439350 0.069 Uiso 1 1 calc R U . . .
C2' C -0.0898(3) 0.4591(3) 0.7660(2) 0.0502(9) Uani 1 1 d . . . . .
H2' H -0.135524 0.439716 0.786657 0.060 Uiso 1 1 calc R U . . .
C01A C 0.5460(2) 0.4805(3) 0.3783(3) 0.0503(10) Uani 1 1 d . . . . .
C01B C 0.3123(2) 0.5140(3) 0.27682(19) 0.0361(7) Uani 1 1 d . . . . .
H01B H 0.289604 0.504774 0.223635 0.043 Uiso 1 1 calc R U . . .
C11 C 0.1269(3) 0.6314(3) 0.6686(3) 0.0511(9) Uani 1 1 d . . . . .
C01D C 0.2352(2) 0.5107(3) 0.3847(2) 0.0419(8) Uani 1 1 d . . . . .
C01E C 0.4219(2) 0.3887(3) 0.2457(2) 0.0408(7) Uani 1 1 d . . . . .
C01F C 0.2711(2) 0.0276(3) -0.0043(2) 0.0436(8) Uani 1 1 d . . . . .
H01Q H 0.297300 0.047696 0.046359 0.052 Uiso 1 1 calc R U . . .
C01G C 0.4681(2) 0.2919(3) 0.2754(2) 0.0452(8) Uani 1 1 d . . . . .
H01G H 0.514035 0.310547 0.315787 0.054 Uiso 1 1 calc R U . . .
C9' C -0.0154(3) 0.3374(3) 0.5921(2) 0.0449(8) Uani 1 1 d . . . . .
H9' H -0.001944 0.277055 0.623860 0.054 Uiso 1 1 calc R U . . .
C01I C 0.1971(2) 0.2836(3) 0.3544(2) 0.0432(8) Uani 1 1 d . . . . .
H01A H 0.181276 0.311365 0.399144 0.052 Uiso 1 1 calc R U . . .
H01C H 0.155431 0.233693 0.333436 0.052 Uiso 1 1 calc R U . . .
C3' C -0.0477(3) 0.5619(3) 0.7699(3) 0.0511(9) Uani 1 1 d . . . . .
H3' H -0.065270 0.618214 0.794033 0.061 Uiso 1 1 calc R U . . .
C01K C 0.3575(2) 0.3973(3) 0.36326(19) 0.0348(7) Uani 1 1 d . . . . .
H01K H 0.378097 0.421309 0.414221 0.042 Uiso 1 1 calc R U . . .
C4 C 0.3210(3) 0.3679(3) 0.6774(3) 0.0565(10) Uani 1 1 d . . . . .
C7' C 0.1405(2) 0.3793(3) 0.62714(19) 0.0366(7) Uani 1 1 d . . . . .
C01N C 0.3576(2) 0.2819(3) 0.3590(2) 0.0381(7) Uani 1 1 d . . . . .
O3 O 0.1646(4) 0.8044(3) 0.6534(4) 0.112(2) Uani 1 1 d . . . . .
C01P C 0.2387(3) 0.7604(3) 0.3510(3) 0.0577(11) Uani 1 1 d . . . . .
H01P H 0.198046 0.782209 0.381227 0.069 Uiso 1 1 calc R U . . .
C01Q C 0.4461(3) 0.6181(3) 0.3853(2) 0.0460(8) Uani 1 1 d . . . . .
H01D H 0.445276 0.586946 0.433415 0.055 Uiso 1 1 calc R U . . .
H01E H 0.487583 0.671929 0.392543 0.055 Uiso 1 1 calc R U . . .
C5 C 0.2892(3) 0.4512(3) 0.6404(3) 0.0495(9) Uani 1 1 d . . . . .
C15 C 0.2689(3) 0.2792(3) 0.6910(3) 0.0511(9) Uani 1 1 d . . . . .
H15A H 0.256548 0.284341 0.741008 0.061 Uiso 1 1 calc R U . . .
H15B H 0.300277 0.216872 0.688448 0.061 Uiso 1 1 calc R U . . .
C01T C 0.3814(3) 0.1668(4) -0.0412(3) 0.0573(11) Uani 1 1 d . . . . .
C01U C 0.2201(3) 0.6649(3) 0.3020(2) 0.0479(9) Uani 1 1 d . . . . .
C11' C 0.1862(2) 0.2728(3) 0.6344(2) 0.0404(7) Uani 1 1 d . . . . .
C1' C -0.0401(2) 0.3944(3) 0.7202(2) 0.0409(7) Uani 1 1 d . . . . .
H1' H -0.027049 0.323558 0.735243 0.049 Uiso 1 1 calc R U . . .
C01X C 0.1719(3) 0.5850(3) 0.3432(3) 0.0498(9) Uani 1 1 d . . . . .
H01X H 0.144097 0.620772 0.379054 0.060 Uiso 1 1 calc R U . . .
C01Y C 0.3894(3) 0.1208(4) 0.4265(3) 0.0608(11) Uani 1 1 d . . . . .
H01Y H 0.416380 0.065029 0.451745 0.073 Uiso 1 1 calc R U . . .
C15' C 0.0781(3) 0.6491(3) 0.7321(3) 0.0530(10) Uani 1 1 d . . . . .
H15C H 0.116727 0.653332 0.779185 0.064 Uiso 1 1 calc R U . . .
H15D H 0.048313 0.713414 0.724121 0.064 Uiso 1 1 calc R U . . .
C020 C 0.1717(4) 0.6877(4) 0.2236(3) 0.0634(11) Uani 1 1 d . . . . .
H02A H 0.197523 0.743620 0.202432 0.095 Uiso 1 1 calc R U . . .
H02B H 0.115279 0.705497 0.226438 0.095 Uiso 1 1 calc R U . . .
H02C H 0.171819 0.628375 0.192674 0.095 Uiso 1 1 calc R U . . .
C021 C 0.4943(3) 0.5919(3) 0.2634(3) 0.0577(11) Uani 1 1 d . . . . .
H02D H 0.510451 0.542604 0.229687 0.087 Uiso 1 1 calc R U . . .
H02E H 0.539798 0.637923 0.279661 0.087 Uiso 1 1 calc R U . . .
H02F H 0.447004 0.629692 0.238334 0.087 Uiso 1 1 calc R U . . .
C022 C 0.1097(4) -0.0278(6) -0.1379(3) 0.0749(16) Uani 1 1 d . . . . .
H02Z H 0.110072 0.029613 -0.170650 0.112 Uiso 1 1 calc R U . . .
H H 0.060921 -0.068378 -0.154838 0.112 Uiso 1 1 calc R U . . .
HA H 0.158581 -0.068440 -0.138008 0.112 Uiso 1 1 calc R U . . .
C023 C 0.2552(5) 0.3880(4) 0.0349(3) 0.0748(16) Uani 1 1 d . . . . .
H023 H 0.280375 0.405169 0.086425 0.090 Uiso 1 1 calc R U . . .
C024 C 0.1624(5) 0.3933(5) 0.0096(3) 0.0772(18) Uani 1 1 d . . . . .
H024 H 0.127437 0.414466 0.045278 0.093 Uiso 1 1 calc R U . . .
C025 C 0.2673(3) -0.0870(4) -0.0120(2) 0.0538(10) Uani 1 1 d . . . . .
C9 C 0.3106(3) 0.6097(3) 0.7136(3) 0.0554(10) Uani 1 1 d . . . . .
H9 H 0.355505 0.628144 0.754869 0.066 Uiso 1 1 calc R U . . .
C027 C 0.1087(4) -0.0802(5) -0.0042(3) 0.0722(14) Uani 1 1 d . . . . .
H02 H 0.097464 -0.055514 0.043137 0.087 Uiso 1 1 calc R U . . .
HB H 0.064756 -0.127489 -0.024758 0.087 Uiso 1 1 calc R U . . .
C028 C 0.0932(4) 0.2196(5) 0.0031(3) 0.0717(16) Uani 1 1 d . . . . .
H028 H 0.073329 0.253792 0.044329 0.086 Uiso 1 1 calc R U . . .
C8' C 0.0631(3) 0.3719(3) 0.5662(2) 0.0439(8) Uani 1 1 d . . . . .
C02A C 0.0261(4) 0.0689(7) -0.0638(3) 0.0820(19) Uani 1 1 d . . . . .
C02B C 0.2976(3) 0.1440(3) 0.4111(2) 0.0515(9) Uani 1 1 d . . . . .
H02G H 0.257589 0.101754 0.425460 0.062 Uiso 1 1 calc R U . . .
C10 C 0.3480(3) 0.5426(4) 0.6559(3) 0.0586(11) Uani 1 1 d . . . . .
C02D C 0.3967(5) 0.2276(5) -0.1103(4) 0.0801(17) Uani 1 1 d . . . . .
H0AA H 0.409414 0.181121 -0.147351 0.120 Uiso 1 1 calc R U . . .
HC H 0.442507 0.273701 -0.095842 0.120 Uiso 1 1 calc R U . . .
HD H 0.347521 0.265822 -0.130554 0.120 Uiso 1 1 calc R U . . .
C02E C 0.4714(2) 0.5363(3) 0.3317(2) 0.0424(8) Uani 1 1 d . . . . .
C02F C 0.4065(2) 0.2237(3) 0.3077(2) 0.0430(8) Uani 1 1 d . . . . .
C02G C 0.3375(4) -0.1625(4) 0.0120(3) 0.0721(14) Uani 1 1 d . . . . .
H1AA H 0.392128 -0.136208 0.035617 0.087 Uiso 1 1 calc R U . . .
C02H C 0.3198(3) 0.0259(3) -0.1284(3) 0.0517(9) Uani 1 1 d . . . . .
C02I C 0.4611(4) 0.1116(6) -0.0113(6) 0.097(3) Uani 1 1 d . . . . .
C02J C 0.3665(3) 0.1390(3) 0.2563(3) 0.0536(9) Uani 1 1 d . . . . .
H02H H 0.408826 0.092671 0.246439 0.080 Uiso 1 1 calc R U . . .
H02I H 0.338324 0.168047 0.210206 0.080 Uiso 1 1 calc R U . . .
H02J H 0.327216 0.102706 0.279803 0.080 Uiso 1 1 calc R U . . .
C02K C 0.1088(3) 0.0106(5) -0.0581(3) 0.0631(12) Uani 1 1 d . . . . .
C02L C 0.1583(3) 0.1409(4) 0.0351(2) 0.0568(11) Uani 1 1 d . . . . .
C02M C 0.2975(4) 0.8378(4) 0.3296(4) 0.0686(13) Uani 1 1 d . . . . .
H02K H 0.293344 0.907301 0.346898 0.082 Uiso 1 1 calc R U . . .
H02L H 0.312134 0.831876 0.280472 0.082 Uiso 1 1 calc R U . . .
C13' C 0.2064(4) 0.2427(3) 0.5581(3) 0.0606(12) Uani 1 1 d . . . . .
H13A H 0.241676 0.183521 0.563768 0.091 Uiso 1 1 calc R U . . .
H13B H 0.234536 0.298250 0.538829 0.091 Uiso 1 1 calc R U . . .
H13C H 0.155658 0.227693 0.524173 0.091 Uiso 1 1 calc R U . . .
C12 C 0.1889(4) 0.7186(4) 0.6675(4) 0.0710(15) Uani 1 1 d . . . . .
C02P C 0.6888(4) 0.4443(6) 0.3956(6) 0.108(3) Uani 1 1 d . . . . .
H02M H 0.687205 0.371976 0.386801 0.161 Uiso 1 1 calc R U . . .
H02N H 0.689539 0.457231 0.447540 0.161 Uiso 1 1 calc R U . . .
H02O H 0.737955 0.472518 0.381558 0.161 Uiso 1 1 calc R U . . .
C16' C 0.0694(4) 0.0307(4) 0.6473(4) 0.0764(16) Uani 1 1 d . . . . .
H16A H 0.050946 -0.016553 0.607433 0.115 Uiso 1 1 calc R U . . .
H16B H 0.022019 0.058342 0.664792 0.115 Uiso 1 1 calc R U . . .
H16C H 0.104734 -0.004032 0.687454 0.115 Uiso 1 1 calc R U . . .
C02R C 0.1359(4) 0.3011(5) -0.0409(2) 0.0671(15) Uani 1 1 d . . . . .
O02S O 0.5186(4) 0.1014(8) -0.0379(6) 0.153(3) Uani 1 1 d . . . . .
C02T C 0.3084(4) -0.1437(4) -0.0698(3) 0.0641(12) Uani 1 1 d . . . . .
C02U C 0.2161(6) 0.4702(5) -0.0182(4) 0.089(2) Uani 1 1 d . . . . .
H2AA H 0.215503 0.539248 0.000897 0.107 Uiso 1 1 calc R U . . .
HE H 0.222801 0.465227 -0.069870 0.107 Uiso 1 1 calc R U . . .
C02V C 0.3648(3) -0.0740(4) -0.1078(3) 0.0617(11) Uani 1 1 d . . . . .
H3AA H 0.415902 -0.059811 -0.071872 0.074 Uiso 1 1 calc R U . . .
C02W C 0.2650(6) -0.2265(5) -0.1201(4) 0.092(2) Uani 1 1 d . . . . .
H4AA H 0.227436 -0.262856 -0.094653 0.139 Uiso 1 1 calc R U . . .
HF H 0.305703 -0.272978 -0.132800 0.139 Uiso 1 1 calc R U . . .
HG H 0.234343 -0.196273 -0.164754 0.139 Uiso 1 1 calc R U . . .
C14 C 0.3593(4) 0.6068(5) 0.5887(4) 0.0776(17) Uani 1 1 d . . . . .
H14D H 0.380247 0.564456 0.553222 0.116 Uiso 1 1 calc R U . . .
H14E H 0.398112 0.660908 0.604613 0.116 Uiso 1 1 calc R U . . .
H14F H 0.306634 0.635280 0.565819 0.116 Uiso 1 1 calc R U . . .
C13 C 0.0674(4) 0.6364(4) 0.5922(3) 0.0638(12) Uani 1 1 d . . . . .
H13D H 0.099385 0.636498 0.552891 0.096 Uiso 1 1 calc R U . . .
H13E H 0.034678 0.697662 0.589437 0.096 Uiso 1 1 calc R U . . .
H13F H 0.031138 0.578053 0.586716 0.096 Uiso 1 1 calc R U . . .
C02Z C 0.1907(4) -0.1349(4) 0.0084(3) 0.0640(12) Uani 1 1 d . . . . .
C3 C 0.4090(4) 0.3822(5) 0.7117(5) 0.0795(16) Uani 1 1 d . . . . .
H3 H 0.432326 0.350725 0.759802 0.095 Uiso 1 1 calc R U . . .
C2 C 0.4651(5) 0.4090(6) 0.6542(7) 0.108(3) Uani 1 1 d . . . . .
H2A H 0.524489 0.396610 0.668257 0.129 Uiso 1 1 calc R U . . .
H2B H 0.442316 0.399017 0.601702 0.129 Uiso 1 1 calc R U . . .
C032 C 0.0765(5) 0.3294(7) -0.1133(3) 0.087(2) Uani 1 1 d . . . . .
H03C H 0.107518 0.360761 -0.147290 0.130 Uiso 1 1 calc R U . . .
H03D H 0.035215 0.376347 -0.102371 0.130 Uiso 1 1 calc R U . . .
H03E H 0.049675 0.268853 -0.135680 0.130 Uiso 1 1 calc R U . . .
C1 C 0.4270(4) 0.4923(5) 0.6956(5) 0.0805(17) Uani 1 1 d . . . . .
H1 H 0.463919 0.531363 0.734038 0.097 Uiso 1 1 calc R U . . .
C034 C 0.2106(6) -0.2275(5) 0.0406(4) 0.0859(18) Uani 1 1 d . . . . .
H034 H 0.171917 -0.271038 0.055842 0.103 Uiso 1 1 calc R U . . .
C035 C 0.3006(7) -0.2515(5) 0.0489(5) 0.098(2) Uani 1 1 d . . . . .
H035 H 0.328459 -0.308375 0.071628 0.118 Uiso 1 1 calc R U . . .
C0AA C 0.5384(8) 0.0215(11) 0.0845(8) 0.143(5) Uani 1 1 d . . . . .
H1A H 0.559143 0.056502 0.130460 0.214 Uiso 1 1 calc R U . . .
H1B H 0.577100 0.029461 0.051104 0.214 Uiso 1 1 calc R U . . .
H1C H 0.531801 -0.049705 0.094422 0.214 Uiso 1 1 calc R U . . .
H007 H 0.349(8) -0.085(12) -0.202(8) 0.19(7) Uiso 1 1 d D . . . .


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 C01E 1.211(5) . ?
O002 C00X 1.199(6) . ?
O003 C01D 1.201(5) . ?
O7 C12' 1.326(5) . ?
O7 C16' 1.455(5) . ?
O6 C12' 1.205(5) . ?
O5 C8' 1.219(5) . ?
O007 C02V 1.418(6) . ?
O007 H007 0.85(3) . ?
O008 C01A 1.324(6) . ?
O008 C02P 1.451(9) . ?
O009 C01G 1.400(5) . ?
O009 H009 0.8200 . ?
O2 C8 1.198(6) . ?
C6 C5 1.481(6) . ?
C6 C7' 1.559(4) . ?
C6 C7 1.581(4) . ?
C6 H6 0.9800 . ?
O00C C00X 1.356(5) . ?
O00C C01X 1.449(5) . ?
O00D C02A 1.343(11) . ?
O00D C028 1.442(10) . ?
C00E C02F 1.510(6) . ?
C00E C01N 1.519(5) . ?
C00E C01Y 1.523(6) . ?
C00E H00E 0.9800 . ?
O00F C01A 1.195(7) . ?
C00G C00Q 1.527(5) . ?
C00G H00A 0.9600 . ?
C00G H00B 0.9600 . ?
C00G H00C 0.9600 . ?
O00H C02H 1.216(6) . ?
O1 C12 1.337(8) . ?
O1 C9 1.443(7) . ?
C00J C01D 1.507(5) . ?
C00J C01K 1.554(4) . ?
C00J C00Q 1.556(4) . ?
C00J C01B 1.581(4) . ?
O4 C9' 1.411(5) . ?
O4 H4 0.8200 . ?
C14' C10' 1.503(6) . ?
C14' H14A 0.9600 . ?
C14' H14B 0.9600 . ?
C14' H14C 0.9600 . ?
O00M C02L 1.209(6) . ?
C00N C00R 1.326(6) . ?
C00N C01B 1.488(5) . ?
C00N C01U 1.507(5) . ?
C00O C02H 1.522(5) . ?
C00O C01T 1.566(5) . ?
C00O C00S 1.569(5) . ?
C00O C01F 1.572(6) . ?
C00P C02B 1.336(6) . ?
C00P C01I 1.496(5) . ?
C00P C01N 1.498(5) . ?
C00Q C00X 1.536(5) . ?
C00Q C01I 1.542(5) . ?
C00R C018 1.481(5) . ?
C00R C01Q 1.495(6) . ?
C00S C015 1.478(6) . ?
C00S C012 1.568(6) . ?
C00S H00S 0.9800 . ?
C7 C8 1.514(5) . ?
C7 C11 1.549(5) . ?
C7 C6' 1.558(4) . ?
C00U C015 1.335(7) . ?
C00U C023 1.485(6) . ?
C00U C011 1.494(7) . ?
O00V C02I 1.296(13) . ?
O00V C0AA 1.446(11) . ?
O00W C02A 1.204(9) . ?
C00Y C01E 1.526(5) . ?
C00Y C01B 1.558(5) . ?
C00Y C01K 1.577(4) . ?
C00Y C02E 1.582(5) . ?
C5' C4' 1.509(5) . ?
C5' C6' 1.513(5) . ?
C5' C1' 1.517(5) . ?
C5' C10' 1.537(5) . ?
C6' C7' 1.583(4) . ?
C6' H6' 0.9800 . ?
C011 C01T 1.552(6) . ?
C011 H01N 0.9700 . ?
C011 H01O 0.9700 . ?
C012 C02L 1.521(6) . ?
C012 C02K 1.545(6) . ?
C012 C01F 1.549(5) . ?
C12' C11' 1.524(5) . ?
C10' C1' 1.506(5) . ?
C10' C9' 1.546(5) . ?
C015 C02R 1.511(6) . ?
C4' C3' 1.321(6) . ?
C4' C15' 1.509(6) . ?
C8 C9 1.512(5) . ?
C018 C02M 1.508(8) . ?
C018 C01P 1.525(7) . ?
C018 H018 0.9800 . ?
C2' C3' 1.508(6) . ?
C2' C1' 1.524(5) . ?
C2' H2' 0.9300 . ?
C01A C02E 1.537(6) . ?
C01B H01B 0.9800 . ?
C11 C12 1.529(6) . ?
C11 C15' 1.537(6) . ?
C11 C13 1.547(7) . ?
C01D C01X 1.516(6) . ?
C01E C01G 1.523(5) . ?
C01F C025 1.507(6) . ?
C01F H01Q 0.9800 . ?
C01G C02F 1.540(5) . ?
C01G H01G 0.9800 . ?
C9' C8' 1.513(6) . ?
C9' H9' 0.9800 . ?
C01I H01A 0.9700 . ?
C01I H01C 0.9700 . ?
C3' H3' 0.9300 . ?
C01K C01N 1.513(5) . ?
C01K H01K 0.9800 . ?
C4 C5 1.336(7) . ?
C4 C3 1.470(8) . ?
C4 C15 1.487(6) . ?
C7' C8' 1.525(5) . ?
C7' C11' 1.576(5) . ?
C01N C02F 1.539(5) . ?
O3 C12 1.204(7) . ?
C01P C02M 1.496(8) . ?
C01P C01U 1.534(6) . ?
C01P H01P 0.9800 . ?
C01Q C02E 1.555(5) . ?
C01Q H01D 0.9700 . ?
C01Q H01E 0.9700 . ?
C5 C10 1.528(5) . ?
C15 C11' 1.545(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C01T C02I 1.502(8) . ?
C01T C02D 1.548(9) . ?
C01U C020 1.532(7) . ?
C01U C01X 1.579(6) . ?
C11' C13' 1.536(5) . ?
C1' H1' 0.9800 . ?
C01X H01X 0.9800 . ?
C01Y C02B 1.504(7) . ?
C01Y H01Y 0.9300 . ?
C15' H15C 0.9700 . ?
C15' H15D 0.9700 . ?
C020 H02A 0.9600 . ?
C020 H02B 0.9600 . ?
C020 H02C 0.9600 . ?
C021 C02E 1.547(6) . ?
C021 H02D 0.9600 . ?
C021 H02E 0.9600 . ?
C021 H02F 0.9600 . ?
C022 C02K 1.541(7) . ?
C022 H02Z 0.9600 . ?
C022 H 0.9600 . ?
C022 HA 0.9600 . ?
C023 C024 1.503(10) . ?
C023 C02U 1.508(8) . ?
C023 H023 0.9800 . ?
C024 C02U 1.483(12) . ?
C024 C02R 1.532(9) . ?
C024 H024 0.9800 . ?
C025 C02Z 1.505(7) . ?
C025 C02G 1.516(8) . ?
C025 C02T 1.539(7) . ?
C9 C10 1.576(6) . ?
C9 H9 0.9800 . ?
C027 C02Z 1.498(9) . ?
C027 C02K 1.543(8) . ?
C027 H02 0.9700 . ?
C027 HB 0.9700 . ?
C028 C02L 1.519(7) . ?
C028 C02R 1.571(9) . ?
C028 H028 0.9800 . ?
C02A C02K 1.538(9) . ?
C02B H02G 0.9300 . ?
C10 C1 1.510(9) . ?
C10 C14 1.524(8) . ?
C02D H0AA 0.9600 . ?
C02D HC 0.9600 . ?
C02D HD 0.9600 . ?
C02F C02J 1.520(6) . ?
C02G C02T 1.499(8) . ?
C02G C035 1.522(10) . ?
C02G H1AA 0.9800 . ?
C02H C02V 1.514(7) . ?
C02I O02S 1.141(12) . ?
C02J H02H 0.9600 . ?
C02J H02I 0.9600 . ?
C02J H02J 0.9600 . ?
C02M H02K 0.9700 . ?
C02M H02L 0.9700 . ?
C13' H13A 0.9600 . ?
C13' H13B 0.9600 . ?
C13' H13C 0.9600 . ?
C02P H02M 0.9600 . ?
C02P H02N 0.9600 . ?
C02P H02O 0.9600 . ?
C16' H16A 0.9600 . ?
C16' H16B 0.9600 . ?
C16' H16C 0.9600 . ?
C02R C032 1.534(6) . ?
C02T C02W 1.511(7) . ?
C02T C02V 1.546(8) . ?
C02U H2AA 0.9700 . ?
C02U HE 0.9700 . ?
C02V H3AA 0.9800 . ?
C02W H4AA 0.9600 . ?
C02W HF 0.9600 . ?
C02W HG 0.9600 . ?
C14 H14D 0.9600 . ?
C14 H14E 0.9600 . ?
C14 H14F 0.9600 . ?
C13 H13D 0.9600 . ?
C13 H13E 0.9600 . ?
C13 H13F 0.9600 . ?
C02Z C034 1.359(9) . ?
C3 C1 1.511(9) . ?
C3 C2 1.554(11) . ?
C3 H3 0.9800 . ?
C2 C1 1.522(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C032 H03C 0.9600 . ?
C032 H03D 0.9600 . ?
C032 H03E 0.9600 . ?
C1 H1 0.9800 . ?
C034 C035 1.484(13) . ?
C034 H034 0.9300 . ?
C035 H035 0.9300 . ?
C0AA H1A 0.9600 . ?
C0AA H1B 0.9600 . ?
C0AA H1C 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
C12' O7 C16' 116.4(4) . . ?
C02V O007 H007 93(10) . . ?
C01A O008 C02P 115.1(6) . . ?
C01G O009 H009 109.5 . . ?
C5 C6 C7' 115.7(3) . . ?
C5 C6 C7 104.4(3) . . ?
C7' C6 C7 89.3(2) . . ?
C5 C6 H6 114.8 . . ?
C7' C6 H6 114.8 . . ?
C7 C6 H6 114.8 . . ?
C00X O00C C01X 122.1(3) . . ?
C02A O00D C028 124.9(5) . . ?
C02F C00E C01N 61.1(2) . . ?
C02F C00E C01Y 118.6(4) . . ?
C01N C00E C01Y 107.3(3) . . ?
C02F C00E H00E 118.5 . . ?
C01N C00E H00E 118.5 . . ?
C01Y C00E H00E 118.5 . . ?
C00Q C00G H00A 109.5 . . ?
C00Q C00G H00B 109.5 . . ?
H00A C00G H00B 109.5 . . ?
C00Q C00G H00C 109.5 . . ?
H00A C00G H00C 109.5 . . ?
H00B C00G H00C 109.5 . . ?
C12 O1 C9 124.9(4) . . ?
C01D C00J C01K 114.4(3) . . ?
C01D C00J C00Q 105.0(3) . . ?
C01K C00J C00Q 118.1(3) . . ?
C01D C00J C01B 109.4(3) . . ?
C01K C00J C01B 90.3(2) . . ?
C00Q C00J C01B 119.6(3) . . ?
C9' O4 H4 109.5 . . ?
C10' C14' H14A 109.5 . . ?
C10' C14' H14B 109.5 . . ?
H14A C14' H14B 109.5 . . ?
C10' C14' H14C 109.5 . . ?
H14A C14' H14C 109.5 . . ?
H14B C14' H14C 109.5 . . ?
C00R C00N C01B 124.2(4) . . ?
C00R C00N C01U 112.3(3) . . ?
C01B C00N C01U 118.6(3) . . ?
C02H C00O C01T 109.4(3) . . ?
C02H C00O C00S 112.6(3) . . ?
C01T C00O C00S 113.0(3) . . ?
C02H C00O C01F 109.7(3) . . ?
C01T C00O C01F 121.0(3) . . ?
C00S C00O C01F 89.9(3) . . ?
C02B C00P C01I 127.9(4) . . ?
C02B C00P C01N 110.9(3) . . ?
C01I C00P C01N 121.0(3) . . ?
C00G C00Q C00X 104.8(3) . . ?
C00G C00Q C01I 111.2(3) . . ?
C00X C00Q C01I 108.0(3) . . ?
C00G C00Q C00J 113.8(3) . . ?
C00X C00Q C00J 111.2(3) . . ?
C01I C00Q C00J 107.7(3) . . ?
C00N C00R C018 112.2(4) . . ?
C00N C00R C01Q 123.5(3) . . ?
C018 C00R C01Q 124.0(4) . . ?
C015 C00S C012 105.7(3) . . ?
C015 C00S C00O 115.9(3) . . ?
C012 C00S C00O 89.2(3) . . ?
C015 C00S H00S 114.4 . . ?
C012 C00S H00S 114.4 . . ?
C00O C00S H00S 114.4 . . ?
C8 C7 C11 106.6(3) . . ?
C8 C7 C6' 114.1(3) . . ?
C11 C7 C6' 117.8(3) . . ?
C8 C7 C6 109.2(3) . . ?
C11 C7 C6 118.0(3) . . ?
C6' C7 C6 90.7(2) . . ?
C015 C00U C023 110.7(5) . . ?
C015 C00U C011 123.0(4) . . ?
C023 C00U C011 125.8(5) . . ?
C02I O00V C0AA 112.8(9) . . ?
O002 C00X O00C 117.3(4) . . ?
O002 C00X C00Q 122.3(4) . . ?
O00C C00X C00Q 120.2(3) . . ?
C01E C00Y C01B 112.6(3) . . ?
C01E C00Y C01K 110.8(3) . . ?
C01B C00Y C01K 90.3(2) . . ?
C01E C00Y C02E 108.7(3) . . ?
C01B C00Y C02E 113.4(3) . . ?
C01K C00Y C02E 120.1(3) . . ?
C4' C5' C6' 115.0(3) . . ?
C4' C5' C1' 105.0(3) . . ?
C6' C5' C1' 128.5(3) . . ?
C4' C5' C10' 116.8(3) . . ?
C6' C5' C10' 121.1(3) . . ?
C1' C5' C10' 59.1(2) . . ?
C5' C6' C7 112.7(3) . . ?
C5' C6' C7' 119.8(3) . . ?
C7 C6' C7' 89.2(2) . . ?
C5' C6' H6' 111.1 . . ?
C7 C6' H6' 111.1 . . ?
C7' C6' H6' 111.1 . . ?
C00U C011 C01T 112.5(4) . . ?
C00U C011 H01N 109.1 . . ?
C01T C011 H01N 109.1 . . ?
C00U C011 H01O 109.1 . . ?
C01T C011 H01O 109.1 . . ?
H01N C011 H01O 107.8 . . ?
C02L C012 C02K 105.4(4) . . ?
C02L C012 C01F 113.4(3) . . ?
C02K C012 C01F 118.7(4) . . ?
C02L C012 C00S 109.4(4) . . ?
C02K C012 C00S 118.9(3) . . ?
C01F C012 C00S 90.8(3) . . ?
O6 C12' O7 123.2(4) . . ?
O6 C12' C11' 123.9(3) . . ?
O7 C12' C11' 112.9(3) . . ?
C14' C10' C1' 122.0(4) . . ?
C14' C10' C5' 124.2(3) . . ?
C1' C10' C5' 59.8(2) . . ?
C14' C10' C9' 114.3(3) . . ?
C1' C10' C9' 113.5(3) . . ?
C5' C10' C9' 112.2(3) . . ?
C00U C015 C00S 124.0(4) . . ?
C00U C015 C02R 112.4(4) . . ?
C00S C015 C02R 118.7(4) . . ?
C3' C4' C15' 128.6(4) . . ?
C3' C4' C5' 111.0(3) . . ?
C15' C4' C5' 120.3(3) . . ?
O2 C8 C9 123.6(4) . . ?
O2 C8 C7 125.9(4) . . ?
C9 C8 C7 110.4(3) . . ?
C00R C018 C02M 115.1(4) . . ?
C00R C018 C01P 104.1(3) . . ?
C02M C018 C01P 59.1(4) . . ?
C00R C018 H018 120.6 . . ?
C02M C018 H018 120.6 . . ?
C01P C018 H018 120.6 . . ?
C3' C2' C1' 103.8(3) . . ?
C3' C2' H2' 128.1 . . ?
C1' C2' H2' 128.1 . . ?
O00F C01A O008 123.8(5) . . ?
O00F C01A C02E 123.1(4) . . ?
O008 C01A C02E 113.0(4) . . ?
C00N C01B C00Y 115.5(3) . . ?
C00N C01B C00J 105.0(3) . . ?
C00Y C01B C00J 89.4(2) . . ?
C00N C01B H01B 114.6 . . ?
C00Y C01B H01B 114.6 . . ?
C00J C01B H01B 114.6 . . ?
C12 C11 C15' 109.5(4) . . ?
C12 C11 C13 105.4(4) . . ?
C15' C11 C13 110.2(4) . . ?
C12 C11 C7 111.7(4) . . ?
C15' C11 C7 106.9(3) . . ?
C13 C11 C7 113.3(4) . . ?
O003 C01D C00J 125.4(4) . . ?
O003 C01D C01X 123.7(4) . . ?
C00J C01D C01X 110.8(3) . . ?
O001 C01E C01G 121.6(3) . . ?
O001 C01E C00Y 122.7(3) . . ?
C01G C01E C00Y 115.7(3) . . ?
C025 C01F C012 112.6(4) . . ?
C025 C01F C00O 119.8(3) . . ?
C012 C01F C00O 89.8(3) . . ?
C025 C01F H01Q 111.0 . . ?
C012 C01F H01Q 111.0 . . ?
C00O C01F H01Q 111.0 . . ?
O009 C01G C01E 112.4(4) . . ?
O009 C01G C02F 110.5(3) . . ?
C01E C01G C02F 107.6(3) . . ?
O009 C01G H01G 108.7 . . ?
C01E C01G H01G 108.7 . . ?
C02F C01G H01G 108.7 . . ?
O4 C9' C8' 112.0(4) . . ?
O4 C9' C10' 111.8(3) . . ?
C8' C9' C10' 107.9(3) . . ?
O4 C9' H9' 108.3 . . ?
C8' C9' H9' 108.3 . . ?
C10' C9' H9' 108.3 . . ?
C00P C01I C00Q 111.6(3) . . ?
C00P C01I H01A 109.3 . . ?
C00Q C01I H01A 109.3 . . ?
C00P C01I H01C 109.3 . . ?
C00Q C01I H01C 109.3 . . ?
H01A C01I H01C 108.0 . . ?
C4' C3' C2' 112.9(3) . . ?
C4' C3' H3' 123.5 . . ?
C2' C3' H3' 123.5 . . ?
C01N C01K C00J 112.6(3) . . ?
C01N C01K C00Y 118.5(3) . . ?
C00J C01K C00Y 89.7(2) . . ?
C01N C01K H01K 111.4 . . ?
C00J C01K H01K 111.4 . . ?
C00Y C01K H01K 111.4 . . ?
C5 C4 C3 111.7(4) . . ?
C5 C4 C15 122.7(4) . . ?
C3 C4 C15 124.9(5) . . ?
C8' C7' C6 113.4(3) . . ?
C8' C7' C11' 108.8(3) . . ?
C6 C7' C11' 113.1(3) . . ?
C8' C7' C6' 110.0(3) . . ?
C6 C7' C6' 90.5(2) . . ?
C11' C7' C6' 120.3(3) . . ?
C00P C01N C01K 114.6(3) . . ?
C00P C01N C00E 105.2(3) . . ?
C01K C01N C00E 127.4(3) . . ?
C00P C01N C02F 116.7(3) . . ?
C01K C01N C02F 122.1(3) . . ?
C00E C01N C02F 59.2(3) . . ?
C02M C01P C018 59.9(4) . . ?
C02M C01P C01U 118.0(4) . . ?
C018 C01P C01U 107.8(3) . . ?
C02M C01P H01P 118.8 . . ?
C018 C01P H01P 118.8 . . ?
C01U C01P H01P 118.8 . . ?
C00R C01Q C02E 112.6(3) . . ?
C00R C01Q H01D 109.1 . . ?
C02E C01Q H01D 109.1 . . ?
C00R C01Q H01E 109.1 . . ?
C02E C01Q H01E 109.1 . . ?
H01D C01Q H01E 107.8 . . ?
C4 C5 C6 124.1(4) . . ?
C4 C5 C10 111.9(4) . . ?
C6 C5 C10 119.0(4) . . ?
C4 C15 C11' 112.8(4) . . ?
C4 C15 H15A 109.0 . . ?
C11' C15 H15A 109.0 . . ?
C4 C15 H15B 109.0 . . ?
C11' C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C02I C01T C02D 106.6(6) . . ?
C02I C01T C011 107.8(5) . . ?
C02D C01T C011 108.2(4) . . ?
C02I C01T C00O 113.4(4) . . ?
C02D C01T C00O 109.6(4) . . ?
C011 C01T C00O 111.0(4) . . ?
C00N C01U C020 115.2(4) . . ?
C00N C01U C01P 102.4(3) . . ?
C020 C01U C01P 113.5(4) . . ?
C00N C01U C01X 105.2(3) . . ?
C020 C01U C01X 110.9(4) . . ?
C01P C01U C01X 109.1(4) . . ?
C12' C11' C13' 112.7(3) . . ?
C12' C11' C15 105.2(3) . . ?
C13' C11' C15 108.3(4) . . ?
C12' C11' C7' 111.0(3) . . ?
C13' C11' C7' 109.1(3) . . ?
C15 C11' C7' 110.5(3) . . ?
C10' C1' C5' 61.1(2) . . ?
C10' C1' C2' 117.7(3) . . ?
C5' C1' C2' 107.3(3) . . ?
C10' C1' H1' 118.8 . . ?
C5' C1' H1' 118.8 . . ?
C2' C1' H1' 118.8 . . ?
O00C C01X C01D 108.6(3) . . ?
O00C C01X C01U 112.1(4) . . ?
C01D C01X C01U 108.0(3) . . ?
O00C C01X H01X 109.4 . . ?
C01D C01X H01X 109.4 . . ?
C01U C01X H01X 109.4 . . ?
C02B C01Y C00E 103.9(3) . . ?
C02B C01Y H01Y 128.0 . . ?
C00E C01Y H01Y 128.0 . . ?
C4' C15' C11 111.0(3) . . ?
C4' C15' H15C 109.4 . . ?
C11 C15' H15C 109.4 . . ?
C4' C15' H15D 109.4 . . ?
C11 C15' H15D 109.4 . . ?
H15C C15' H15D 108.0 . . ?
C01U C020 H02A 109.5 . . ?
C01U C020 H02B 109.5 . . ?
H02A C020 H02B 109.5 . . ?
C01U C020 H02C 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C02E C021 H02D 109.5 . . ?
C02E C021 H02E 109.5 . . ?
H02D C021 H02E 109.5 . . ?
C02E C021 H02F 109.5 . . ?
H02D C021 H02F 109.5 . . ?
H02E C021 H02F 109.5 . . ?
C02K C022 H02Z 109.5 . . ?
C02K C022 H 109.5 . . ?
H02Z C022 H 109.5 . . ?
C02K C022 HA 109.5 . . ?
H02Z C022 HA 109.5 . . ?
H C022 HA 109.5 . . ?
C00U C023 C024 105.4(5) . . ?
C00U C023 C02U 115.0(4) . . ?
C024 C023 C02U 59.0(5) . . ?
C00U C023 H023 120.4 . . ?
C024 C023 H023 120.4 . . ?
C02U C023 H023 120.4 . . ?
C02U C024 C023 60.7(5) . . ?
C02U C024 C02R 116.7(5) . . ?
C023 C024 C02R 107.8(4) . . ?
C02U C024 H024 119.1 . . ?
C023 C024 H024 119.1 . . ?
C02R C024 H024 119.1 . . ?
C02Z C025 C01F 114.4(4) . . ?
C02Z C025 C02G 106.0(5) . . ?
C01F C025 C02G 127.4(4) . . ?
C02Z C025 C02T 117.0(4) . . ?
C01F C025 C02T 121.9(4) . . ?
C02G C025 C02T 58.8(4) . . ?
O1 C9 C8 109.3(4) . . ?
O1 C9 C10 113.2(4) . . ?
C8 C9 C10 107.7(3) . . ?
O1 C9 H9 108.8 . . ?
C8 C9 H9 108.8 . . ?
C10 C9 H9 108.8 . . ?
C02Z C027 C02K 111.3(4) . . ?
C02Z C027 H02 109.4 . . ?
C02K C027 H02 109.4 . . ?
C02Z C027 HB 109.4 . . ?
C02K C027 HB 109.4 . . ?
H02 C027 HB 108.0 . . ?
O00D C028 C02L 108.0(5) . . ?
O00D C028 C02R 114.2(4) . . ?
C02L C028 C02R 108.2(4) . . ?
O00D C028 H028 108.8 . . ?
C02L C028 H028 108.8 . . ?
C02R C028 H028 108.8 . . ?
O5 C8' C9' 120.6(4) . . ?
O5 C8' C7' 124.0(4) . . ?
C9' C8' C7' 115.3(3) . . ?
O00W C02A O00D 116.5(7) . . ?
O00W C02A C02K 122.2(8) . . ?
O00D C02A C02K 121.2(6) . . ?
C00P C02B C01Y 112.6(4) . . ?
C00P C02B H02G 123.7 . . ?
C01Y C02B H02G 123.7 . . ?
C1 C10 C14 114.1(5) . . ?
C1 C10 C5 101.5(4) . . ?
C14 C10 C5 116.6(4) . . ?
C1 C10 C9 109.0(5) . . ?
C14 C10 C9 110.3(4) . . ?
C5 C10 C9 104.6(3) . . ?
C01T C02D H0AA 109.5 . . ?
C01T C02D HC 109.5 . . ?
H0AA C02D HC 109.5 . . ?
C01T C02D HD 109.5 . . ?
H0AA C02D HD 109.5 . . ?
HC C02D HD 109.5 . . ?
C01A C02E C021 112.7(3) . . ?
C01A C02E C01Q 104.8(3) . . ?
C021 C02E C01Q 108.2(3) . . ?
C01A C02E C00Y 110.9(3) . . ?
C021 C02E C00Y 109.3(3) . . ?
C01Q C02E C00Y 110.9(3) . . ?
C00E C02F C02J 122.0(3) . . ?
C00E C02F C01N 59.7(2) . . ?
C02J C02F C01N 121.6(3) . . ?
C00E C02F C01G 114.0(3) . . ?
C02J C02F C01G 115.2(4) . . ?
C01N C02F C01G 113.1(3) . . ?
C02T C02G C025 61.4(3) . . ?
C02T C02G C035 119.1(6) . . ?
C025 C02G C035 106.7(6) . . ?
C02T C02G H1AA 118.5 . . ?
C025 C02G H1AA 118.5 . . ?
C035 C02G H1AA 118.5 . . ?
O00H C02H C02V 119.5(4) . . ?
O00H C02H C00O 123.7(4) . . ?
C02V C02H C00O 116.8(4) . . ?
O02S C02I O00V 118.3(9) . . ?
O02S C02I C01T 128.8(11) . . ?
O00V C02I C01T 112.6(8) . . ?
C02F C02J H02H 109.5 . . ?
C02F C02J H02I 109.5 . . ?
H02H C02J H02I 109.5 . . ?
C02F C02J H02J 109.5 . . ?
H02H C02J H02J 109.5 . . ?
H02I C02J H02J 109.5 . . ?
C02A C02K C022 104.9(5) . . ?
C02A C02K C027 108.9(5) . . ?
C022 C02K C027 110.6(5) . . ?
C02A C02K C012 111.9(5) . . ?
C022 C02K C012 112.8(4) . . ?
C027 C02K C012 107.7(4) . . ?
O00M C02L C028 124.2(4) . . ?
O00M C02L C012 125.3(4) . . ?
C028 C02L C012 110.5(4) . . ?
C01P C02M C018 61.0(4) . . ?
C01P C02M H02K 117.7 . . ?
C018 C02M H02K 117.7 . . ?
C01P C02M H02L 117.7 . . ?
C018 C02M H02L 117.7 . . ?
H02K C02M H02L 114.8 . . ?
C11' C13' H13A 109.5 . . ?
C11' C13' H13B 109.5 . . ?
H13A C13' H13B 109.5 . . ?
C11' C13' H13C 109.5 . . ?
H13A C13' H13C 109.5 . . ?
H13B C13' H13C 109.5 . . ?
O3 C12 O1 118.2(5) . . ?
O3 C12 C11 120.4(6) . . ?
O1 C12 C11 121.4(4) . . ?
O008 C02P H02M 109.5 . . ?
O008 C02P H02N 109.5 . . ?
H02M C02P H02N 109.5 . . ?
O008 C02P H02O 109.5 . . ?
H02M C02P H02O 109.5 . . ?
H02N C02P H02O 109.5 . . ?
O7 C16' H16A 109.5 . . ?
O7 C16' H16B 109.5 . . ?
H16A C16' H16B 109.5 . . ?
O7 C16' H16C 109.5 . . ?
H16A C16' H16C 109.5 . . ?
H16B C16' H16C 109.5 . . ?
C015 C02R C024 102.3(5) . . ?
C015 C02R C032 116.6(4) . . ?
C024 C02R C032 113.1(5) . . ?
C015 C02R C028 105.5(4) . . ?
C024 C02R C028 109.3(4) . . ?
C032 C02R C028 109.5(6) . . ?
C02G C02T C02W 120.9(5) . . ?
C02G C02T C025 59.9(3) . . ?
C02W C02T C025 123.2(5) . . ?
C02G C02T C02V 115.9(5) . . ?
C02W C02T C02V 113.7(5) . . ?
C025 C02T C02V 113.1(4) . . ?
C024 C02U C023 60.3(5) . . ?
C024 C02U H2AA 117.7 . . ?
C023 C02U H2AA 117.7 . . ?
C024 C02U HE 117.7 . . ?
C023 C02U HE 117.7 . . ?
H2AA C02U HE 114.9 . . ?
O007 C02V C02H 109.4(5) . . ?
O007 C02V C02T 113.3(4) . . ?
C02H C02V C02T 108.6(4) . . ?
O007 C02V H3AA 108.5 . . ?
C02H C02V H3AA 108.5 . . ?
C02T C02V H3AA 108.5 . . ?
C02T C02W H4AA 109.5 . . ?
C02T C02W HF 109.5 . . ?
H4AA C02W HF 109.5 . . ?
C02T C02W HG 109.5 . . ?
H4AA C02W HG 109.5 . . ?
HF C02W HG 109.5 . . ?
C10 C14 H14D 109.5 . . ?
C10 C14 H14E 109.5 . . ?
H14D C14 H14E 109.5 . . ?
C10 C14 H14F 109.5 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
C11 C13 H13D 109.5 . . ?
C11 C13 H13E 109.5 . . ?
H13D C13 H13E 109.5 . . ?
C11 C13 H13F 109.5 . . ?
H13D C13 H13F 109.5 . . ?
H13E C13 H13F 109.5 . . ?
C034 C02Z C027 129.0(6) . . ?
C034 C02Z C025 109.5(6) . . ?
C027 C02Z C025 121.4(5) . . ?
C4 C3 C1 104.4(5) . . ?
C4 C3 C2 113.1(7) . . ?
C1 C3 C2 59.5(5) . . ?
C4 C3 H3 121.1 . . ?
C1 C3 H3 121.1 . . ?
C2 C3 H3 121.1 . . ?
C1 C2 C3 58.8(5) . . ?
C1 C2 H2A 117.9 . . ?
C3 C2 H2A 117.9 . . ?
C1 C2 H2B 117.9 . . ?
C3 C2 H2B 117.9 . . ?
H2A C2 H2B 115.0 . . ?
C02R C032 H03C 109.5 . . ?
C02R C032 H03D 109.5 . . ?
H03C C032 H03D 109.5 . . ?
C02R C032 H03E 109.5 . . ?
H03C C032 H03E 109.5 . . ?
H03D C032 H03E 109.5 . . ?
C10 C1 C3 109.2(5) . . ?
C10 C1 C2 117.7(7) . . ?
C3 C1 C2 61.6(5) . . ?
C10 C1 H1 118.3 . . ?
C3 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C02Z C034 C035 112.7(6) . . ?
C02Z C034 H034 123.6 . . ?
C035 C034 H034 123.6 . . ?
C034 C035 C02G 104.9(6) . . ?
C034 C035 H035 127.5 . . ?
C02G C035 H035 127.5 . . ?
O00V C0AA H1A 109.5 . . ?
O00V C0AA H1B 109.5 . . ?
H1A C0AA H1B 109.5 . . ?
O00V C0AA H1C 109.5 . . ?
H1A C0AA H1C 109.5 . . ?
H1B C0AA H1C 109.5 . . ?

_audit_creation_date             2019-11-15
_cell_oxdiff_length_a            16.32406(15)
_cell_oxdiff_length_b            13.09443(11)
_cell_oxdiff_length_c            18.22589(13)
_cell_oxdiff_angle_alpha         90.0042(6)
_cell_oxdiff_angle_beta          100.5177(7)
_cell_oxdiff_angle_gamma         89.9924(7)
_cell_oxdiff_volume              3830.40(5)
_cell_oxdiff_measurement_reflns_used 22843
_oxdiff_exptl_absorpt_empirical_full_min 0.690
_oxdiff_exptl_absorpt_empirical_full_max 2.537
_oxdiff_exptl_absorpt_empirical_details 
;

Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0869758000
_diffrn_orient_matrix_UB_12      -0.0333373000
_diffrn_orient_matrix_UB_13      0.0407738000
_diffrn_orient_matrix_UB_21      -0.0354809000
_diffrn_orient_matrix_UB_22      -0.1048578000
_diffrn_orient_matrix_UB_23      0.0163846000
_diffrn_orient_matrix_UB_31      0.0197408000
_diffrn_orient_matrix_UB_32      -0.0416537000
_diffrn_orient_matrix_UB_33      -0.0738916000
_diffrn_oxdiff_ac3_digest_frames 
;
01be53bbcc62e42780e7e11f78e44b8d60020941282
;
_diffrn_oxdiff_ac3_digest_hkl    
;
01ec8bc0484bf34fa00dd8e6ea2b0844d7cbfd
;
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
####################################################################### 
# 
# 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_huabei_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2070041'
loop_
_audit_author_name
_audit_author_address
'danyang zhang'
;North China University of Science and Technology
China
;
_audit_update_record             
;
2021-03-14 deposited with the CCDC.	2021-06-27 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif by Daniel Kratzert, Freiburg 2019,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C31 H32 O7'
_chemical_formula_moiety         ?
_chemical_formula_weight         516.56
_chemical_melting_point          ?
_chemical_absolute_configuration ad
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.8359(11)
_cell_length_b                   13.1583(13)
_cell_length_c                   17.8219(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2541.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    1775
_cell_measurement_theta_min      4.18
_cell_measurement_theta_max      68.28

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6380
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.860
_shelx_estimated_absorpt_T_max   0.985
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      180(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'Microfocus sealed tube'
_diffrn_source_type              ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Ius Duo PHOTON II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            20539
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_theta_min         4.176
_diffrn_reflns_theta_max         66.706
_diffrn_reflns_theta_full        66.706
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             4449
_reflns_number_gt                4023
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.755
_reflns_Friedel_fraction_max     0.987
_reflns_Friedel_fraction_full    0.987
_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.
;
_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT (G. Sheldrick)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0249P)²+0.7459P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4449
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.0853
_refine_ls_wR_factor_gt          0.0810
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.167
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.06(14)
_refine_ls_abs_structure_details 
;
 Flack x determined using 1572 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;

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'

_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_
_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
C1 C 0.7172(3) 0.5103(3) 0.2576(2) 0.0385(8) Uani 1 1 d . . . . .
H1 H 0.759778 0.577621 0.254717 0.046 Uiso 1 1 calc R U . . .
C2 C 0.7874(3) 0.4163(3) 0.2360(2) 0.0444(9) Uani 1 1 d . . . . .
H2A H 0.874442 0.424530 0.220132 0.053 Uiso 1 1 calc R U . . .
H2AB H 0.741765 0.361752 0.209636 0.053 Uiso 1 1 calc R U . . .
C3 C 0.7567(3) 0.4354(3) 0.3176(2) 0.0377(8) Uani 1 1 d . . . . .
H3 H 0.823430 0.453780 0.353872 0.045 Uiso 1 1 calc R U . . .
C4 C 0.6401(3) 0.3886(2) 0.34501(17) 0.0284(6) Uani 1 1 d . . . . .
C5 C 0.5419(3) 0.4264(2) 0.30901(16) 0.0237(6) Uani 1 1 d . . . . .
C6 C 0.4097(2) 0.40945(19) 0.33121(15) 0.0196(6) Uani 1 1 d . . . . .
H6 H 0.379364 0.342109 0.312873 0.024 Uiso 1 1 calc R U . . .
C7 C 0.3174(2) 0.4967(2) 0.30983(15) 0.0191(5) Uani 1 1 d . . . . .
C8 C 0.3756(3) 0.5914(2) 0.27826(15) 0.0225(6) Uani 1 1 d . . . . .
C9 C 0.5160(3) 0.6040(2) 0.28252(18) 0.0274(6) Uani 1 1 d . . . . .
H9 H 0.540083 0.611527 0.336397 0.033 Uiso 1 1 calc R U . . .
C10 C 0.5763(3) 0.5068(2) 0.25147(18) 0.0276(6) Uani 1 1 d . . . . .
C11 C 0.1983(2) 0.45606(19) 0.26860(15) 0.0202(6) Uani 1 1 d . . . . .
C12 C 0.1220(3) 0.5432(2) 0.23587(17) 0.0257(6) Uani 1 1 d . . . . .
C13 C 0.2244(3) 0.3821(2) 0.20444(17) 0.0263(6) Uani 1 1 d . . . . .
H13A H 0.146292 0.359873 0.182157 0.039 Uiso 1 1 calc R U . . .
H13B H 0.269187 0.322967 0.223841 0.039 Uiso 1 1 calc R U . . .
H13C H 0.274596 0.416075 0.166162 0.039 Uiso 1 1 calc R U . . .
C14 C 0.5341(3) 0.4874(3) 0.17073(18) 0.0351(7) Uani 1 1 d . . . . .
H14A H 0.443855 0.490219 0.168307 0.053 Uiso 1 1 calc R U . . .
H14B H 0.562437 0.420146 0.154584 0.053 Uiso 1 1 calc R U . . .
H14C H 0.569126 0.539456 0.137640 0.053 Uiso 1 1 calc R U . . .
C15 C 0.6307(3) 0.3136(2) 0.40894(18) 0.0318(7) Uani 1 1 d . . . . .
H15A H 0.713828 0.286095 0.419953 0.038 Uiso 1 1 calc R U . . .
H15B H 0.577561 0.256112 0.393368 0.038 Uiso 1 1 calc R U . . .
C16 C 0.0082(4) 0.6893(3) 0.2645(2) 0.0459(9) Uani 1 1 d . . . . .
H16A H -0.026972 0.725012 0.307799 0.069 Uiso 1 1 calc R U . . .
H16B H -0.058018 0.671031 0.229578 0.069 Uiso 1 1 calc R U . . .
H16C H 0.067641 0.733607 0.239141 0.069 Uiso 1 1 calc R U . . .
O1 O 0.5507(2) 0.69236(17) 0.24405(16) 0.0426(6) Uani 1 1 d . . . . .
H1A H 0.487188 0.723713 0.230061 0.064 Uiso 1 1 calc R U . . .
O2 O 0.3158(2) 0.65957(16) 0.25093(15) 0.0393(6) Uani 1 1 d . . . . .
O3 O 0.1064(3) 0.55826(19) 0.17020(13) 0.0470(7) Uani 1 1 d . . . . .
O4 O 0.0695(2) 0.59879(15) 0.28959(13) 0.0326(5) Uani 1 1 d . . . . .
O5 O 0.5068(2) 0.67770(18) 0.57183(14) 0.0431(6) Uani 1 1 d . . . . .
O6 O 0.6341(2) 0.51149(18) 0.54312(14) 0.0421(6) Uani 1 1 d . . . . .
O7 O 0.7722(3) 0.3851(3) 0.5470(2) 0.0762(11) Uani 1 1 d . . . . .
C1' C 0.2647(3) 0.6069(2) 0.44009(17) 0.0257(6) Uani 1 1 d . . . . .
H1' H 0.214763 0.651264 0.406150 0.031 Uiso 1 1 calc R U . . .
C2' C 0.1740(3) 0.5733(2) 0.50242(18) 0.0321(7) Uani 1 1 d . . . . .
H2'A H 0.217996 0.541027 0.544876 0.038 Uiso 1 1 calc R U . . .
H2'B H 0.124889 0.631372 0.521307 0.038 Uiso 1 1 calc R U . . .
C3' C 0.0943(3) 0.4979(2) 0.46124(17) 0.0294(7) Uani 1 1 d . . . . .
H3' H 0.013812 0.477749 0.476207 0.035 Uiso 1 1 calc R U . . .
C4' C 0.1529(3) 0.46394(19) 0.40122(16) 0.0213(6) Uani 1 1 d . . . . .
C5' C 0.2817(3) 0.5072(2) 0.39646(15) 0.0200(5) Uani 1 1 d . . . . .
C6' C 0.3786(3) 0.42470(19) 0.41748(15) 0.0213(6) Uani 1 1 d . . . . .
H6' H 0.334814 0.363015 0.436630 0.026 Uiso 1 1 calc R U . . .
C7' C 0.4857(3) 0.4460(2) 0.46575(16) 0.0251(6) Uani 1 1 d . . . . .
C8' C 0.5217(3) 0.5277(2) 0.50423(18) 0.0298(7) Uani 1 1 d . . . . .
C9' C 0.4681(3) 0.6290(2) 0.51882(18) 0.0313(7) Uani 1 1 d . . . . .
C10' C 0.3744(3) 0.6737(2) 0.46485(18) 0.0295(7) Uani 1 1 d . . . . .
H10' H 0.421077 0.690307 0.418021 0.035 Uiso 1 1 calc R U . . .
C11' C 0.5775(3) 0.3613(2) 0.48048(18) 0.0316(7) Uani 1 1 d . . . . .
C12' C 0.6741(3) 0.4163(3) 0.5259(2) 0.0456(9) Uani 1 1 d . . . . .
C13' C 0.5212(4) 0.2790(3) 0.5313(2) 0.0424(8) Uani 1 1 d . . . . .
H13D H 0.487682 0.310766 0.576671 0.064 Uiso 1 1 calc R U . . .
H13E H 0.585232 0.229952 0.545281 0.064 Uiso 1 1 calc R U . . .
H13F H 0.454909 0.243971 0.504324 0.064 Uiso 1 1 calc R U . . .
C14' C 0.3263(4) 0.7758(2) 0.4954(2) 0.0430(9) Uani 1 1 d . . . . .
H14D H 0.395903 0.821944 0.503717 0.064 Uiso 1 1 calc R U . . .
H14E H 0.282880 0.764342 0.542861 0.064 Uiso 1 1 calc R U . . .
H14F H 0.269377 0.806054 0.458911 0.064 Uiso 1 1 calc R U . . .
C15' C 0.1254(3) 0.4027(2) 0.33261(16) 0.0219(6) Uani 1 1 d . . . . .
H15C H 0.035771 0.402697 0.321775 0.026 Uiso 1 1 calc R U . . .
H15D H 0.153376 0.331563 0.338963 0.026 Uiso 1 1 calc R U . . .


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
C1 C2 1.503(5) . ?
C1 C3 1.516(5) . ?
C1 C10 1.531(4) . ?
C1 H1 1.0000 . ?
C2 C3 1.514(5) . ?
C2 H2A 0.9900 . ?
C2 H2AB 0.9900 . ?
C3 C4 1.487(5) . ?
C3 H3 1.0000 . ?
C4 C5 1.338(4) . ?
C4 C15 1.512(4) . ?
C5 C6 1.503(4) . ?
C5 C10 1.520(4) . ?
C6 C7 1.569(4) . ?
C6 C6' 1.587(4) . ?
C6 H6 1.0000 . ?
C7 C8 1.506(4) . ?
C7 C11 1.578(4) . ?
C7 C5' 1.597(4) . ?
C8 O2 1.209(3) . ?
C8 C9 1.533(4) . ?
C9 O1 1.401(4) . ?
C9 C10 1.538(4) . ?
C9 H9 1.0000 . ?
C10 C14 1.531(5) . ?
C11 C13 1.528(4) . ?
C11 C12 1.530(4) . ?
C11 C15' 1.556(4) . ?
C12 O3 1.199(4) . ?
C12 O4 1.332(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C11' 1.534(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 O4 1.435(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O1 H1A 0.8400 . ?
O5 C9' 1.217(4) . ?
O6 C12' 1.361(4) . ?
O6 C8' 1.417(4) . ?
O7 C12' 1.199(4) . ?
C1' C5' 1.535(4) . ?
C1' C10' 1.543(4) . ?
C1' C2' 1.547(4) . ?
C1' H1' 1.0000 . ?
C2' C3' 1.506(4) . ?
C2' H2'A 0.9900 . ?
C2' H2'B 0.9900 . ?
C3' C4' 1.322(4) . ?
C3' H3' 0.9500 . ?
C4' C15' 1.495(4) . ?
C4' C5' 1.510(4) . ?
C5' C6' 1.556(4) . ?
C6' C7' 1.472(4) . ?
C6' H6' 1.0000 . ?
C7' C8' 1.334(4) . ?
C7' C11' 1.516(4) . ?
C8' C9' 1.477(4) . ?
C9' C10' 1.517(5) . ?
C10' C14' 1.540(4) . ?
C10' H10' 1.0000 . ?
C11' C12' 1.508(5) . ?
C11' C13' 1.537(5) . ?
C13' H13D 0.9800 . ?
C13' H13E 0.9800 . ?
C13' H13F 0.9800 . ?
C14' H14D 0.9800 . ?
C14' H14E 0.9800 . ?
C14' H14F 0.9800 . ?
C15' H15C 0.9900 . ?
C15' H15D 0.9900 . ?

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
C2 C1 C3 60.2(2) . . ?
C2 C1 C10 117.5(3) . . ?
C3 C1 C10 108.2(3) . . ?
C2 C1 H1 118.8 . . ?
C3 C1 H1 118.8 . . ?
C10 C1 H1 118.8 . . ?
C1 C2 C3 60.3(2) . . ?
C1 C2 H2A 117.7 . . ?
C3 C2 H2A 117.7 . . ?
C1 C2 H2AB 117.7 . . ?
C3 C2 H2AB 117.7 . . ?
H2A C2 H2AB 114.9 . . ?
C4 C3 C2 115.7(3) . . ?
C4 C3 C1 105.1(2) . . ?
C2 C3 C1 59.5(2) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C1 C3 H3 120.1 . . ?
C5 C4 C3 111.4(3) . . ?
C5 C4 C15 123.4(3) . . ?
C3 C4 C15 125.1(3) . . ?
C4 C5 C6 125.2(3) . . ?
C4 C5 C10 112.8(3) . . ?
C6 C5 C10 121.0(2) . . ?
C5 C6 C7 115.8(2) . . ?
C5 C6 C6' 116.0(2) . . ?
C7 C6 C6' 90.4(2) . . ?
C5 C6 H6 111.0 . . ?
C7 C6 H6 111.0 . . ?
C6' C6 H6 111.0 . . ?
C8 C7 C6 115.4(2) . . ?
C8 C7 C11 116.7(2) . . ?
C6 C7 C11 112.8(2) . . ?
C8 C7 C5' 113.0(2) . . ?
C6 C7 C5' 89.05(19) . . ?
C11 C7 C5' 106.4(2) . . ?
O2 C8 C7 122.7(3) . . ?
O2 C8 C9 118.2(2) . . ?
C7 C8 C9 119.1(2) . . ?
O1 C9 C8 109.3(2) . . ?
O1 C9 C10 113.6(2) . . ?
C8 C9 C10 108.3(2) . . ?
O1 C9 H9 108.5 . . ?
C8 C9 H9 108.5 . . ?
C10 C9 H9 108.5 . . ?
C5 C10 C1 102.5(3) . . ?
C5 C10 C14 116.4(2) . . ?
C1 C10 C14 111.7(3) . . ?
C5 C10 C9 103.4(2) . . ?
C1 C10 C9 111.9(3) . . ?
C14 C10 C9 110.5(3) . . ?
C13 C11 C12 107.0(2) . . ?
C13 C11 C15' 110.8(2) . . ?
C12 C11 C15' 110.1(2) . . ?
C13 C11 C7 114.4(2) . . ?
C12 C11 C7 111.5(2) . . ?
C15' C11 C7 103.1(2) . . ?
O3 C12 O4 123.4(3) . . ?
O3 C12 C11 124.9(3) . . ?
O4 C12 C11 111.6(2) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C4 C15 C11' 112.6(2) . . ?
C4 C15 H15A 109.1 . . ?
C11' C15 H15A 109.1 . . ?
C4 C15 H15B 109.1 . . ?
C11' C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 O1 H1A 109.5 . . ?
C12 O4 C16 115.4(3) . . ?
C12' O6 C8' 107.6(2) . . ?
C5' C1' C10' 122.6(2) . . ?
C5' C1' C2' 101.3(2) . . ?
C10' C1' C2' 116.5(2) . . ?
C5' C1' H1' 104.9 . . ?
C10' C1' H1' 104.9 . . ?
C2' C1' H1' 104.9 . . ?
C3' C2' C1' 101.7(2) . . ?
C3' C2' H2'A 111.4 . . ?
C1' C2' H2'A 111.4 . . ?
C3' C2' H2'B 111.4 . . ?
C1' C2' H2'B 111.4 . . ?
H2'A C2' H2'B 109.3 . . ?
C4' C3' C2' 110.0(3) . . ?
C4' C3' H3' 125.0 . . ?
C2' C3' H3' 125.0 . . ?
C3' C4' C15' 138.5(3) . . ?
C3' C4' C5' 111.2(2) . . ?
C15' C4' C5' 110.0(2) . . ?
C4' C5' C1' 100.5(2) . . ?
C4' C5' C6' 110.3(2) . . ?
C1' C5' C6' 123.7(2) . . ?
C4' C5' C7 104.2(2) . . ?
C1' C5' C7 126.4(2) . . ?
C6' C5' C7 90.5(2) . . ?
C7' C6' C5' 122.7(2) . . ?
C7' C6' C6 115.0(2) . . ?
C5' C6' C6 89.9(2) . . ?
C7' C6' H6' 109.2 . . ?
C5' C6' H6' 109.2 . . ?
C6 C6' H6' 109.2 . . ?
C8' C7' C6' 133.2(3) . . ?
C8' C7' C11' 108.2(3) . . ?
C6' C7' C11' 118.6(2) . . ?
C7' C8' O6 112.4(3) . . ?
C7' C8' C9' 134.7(3) . . ?
O6 C8' C9' 112.8(2) . . ?
O5 C9' C8' 118.5(3) . . ?
O5 C9' C10' 121.2(3) . . ?
C8' C9' C10' 120.1(3) . . ?
C9' C10' C14' 109.9(3) . . ?
C9' C10' C1' 118.4(2) . . ?
C14' C10' C1' 109.7(3) . . ?
C9' C10' H10' 106.0 . . ?
C14' C10' H10' 106.0 . . ?
C1' C10' H10' 106.0 . . ?
C12' C11' C7' 101.3(3) . . ?
C12' C11' C15 112.4(3) . . ?
C7' C11' C15 113.8(2) . . ?
C12' C11' C13' 107.3(3) . . ?
C7' C11' C13' 111.0(3) . . ?
C15 C11' C13' 110.5(3) . . ?
O7 C12' O6 121.8(3) . . ?
O7 C12' C11' 128.3(3) . . ?
O6 C12' C11' 110.0(3) . . ?
C11' C13' H13D 109.5 . . ?
C11' C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
C11' C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C10' C14' H14D 109.5 . . ?
C10' C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C10' C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C4' C15' C11 104.8(2) . . ?
C4' C15' H15C 110.8 . . ?
C11 C15' H15C 110.8 . . ?
C4' C15' H15D 110.8 . . ?
C11 C15' H15D 110.8 . . ?
H15C C15' H15D 108.9 . . ?

####################################################################### 
# 
# 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_cu_Huabei_20200910_0m
_database_code_depnum_ccdc_archive 'CCDC 2070043'
loop_
_audit_author_name
_audit_author_address
'Danyang Zhang'
;North China University of Science and Technology
China
;
_audit_update_record             
;
2021-03-14 deposited with the CCDC.	2021-06-27 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif by Daniel Kratzert, Freiburg 2019,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C32 H36 O8'
_chemical_formula_moiety         ?
_chemical_formula_weight         548.61
_chemical_melting_point          ?
_chemical_absolute_configuration ad
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.084(4)
_cell_length_b                   16.855(13)
_cell_length_c                   22.193(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2650(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1511
_cell_measurement_theta_min      3.294
_cell_measurement_theta_max      66.0505
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.005
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6104
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.924
_shelx_estimated_absorpt_T_max   0.996
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      173(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            39441
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_av_R_equivalents  0.1212
_diffrn_reflns_theta_min         3.292
_diffrn_reflns_theta_max         68.306
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             4784
_reflns_number_gt                3529
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.738
_reflns_Friedel_fraction_max     0.978
_reflns_Friedel_fraction_full    0.988
_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.
;
_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT (G. Sheldrick)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0707P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4784
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1221
_refine_ls_wR_factor_gt          0.1105
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_restrained_S_all      0.964
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_Flack   0.08(15)
_refine_ls_abs_structure_details 
;
 Flack x determined using 1229 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;

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'

_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_
_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
C1 C 0.9293(7) 0.4328(3) 0.4594(2) 0.0451(11) Uani 1 1 d . . . . .
H1 H 0.999406 0.465125 0.428968 0.054 Uiso 1 1 calc R U . . .
O1 O 0.7702(5) 0.60248(18) 0.45246(13) 0.0453(8) Uani 1 1 d . . . . .
C1' C 0.7429(6) 0.5837(2) 0.78625(17) 0.0348(9) Uani 1 1 d . . . . .
H1' H 0.844550 0.545113 0.797165 0.042 Uiso 1 1 calc R U . . .
C2 C 0.9537(8) 0.3442(3) 0.4594(2) 0.0495(12) Uani 1 1 d . . . . .
H2A H 1.040779 0.320931 0.429293 0.059 Uiso 1 1 calc R U . . .
H2AB H 0.841924 0.311241 0.468899 0.059 Uiso 1 1 calc R U . . .
O2 O 0.8626(5) 0.66577(17) 0.56037(13) 0.0447(8) Uani 1 1 d . . . . .
H2 H 0.858637 0.684585 0.525350 0.067 Uiso 1 1 calc R U . . .
C2' C 0.7649(7) 0.6703(2) 0.80645(19) 0.0426(11) Uani 1 1 d . . . . .
H2'A H 0.688226 0.681306 0.842789 0.051 Uiso 1 1 calc R U . . .
H2'B H 0.898661 0.683008 0.815140 0.051 Uiso 1 1 calc R U . . .
C3 C 1.0391(7) 0.3930(3) 0.50996(19) 0.0431(11) Uani 1 1 d . . . . .
H3 H 1.179015 0.399738 0.513098 0.052 Uiso 1 1 calc R U . . .
O3 O 0.4421(5) 0.7225(2) 0.53345(15) 0.0579(10) Uani 1 1 d . . . . .
C3' C 0.6943(6) 0.7168(3) 0.75333(19) 0.0400(11) Uani 1 1 d . . . . .
H3' H 0.686827 0.773045 0.752582 0.048 Uiso 1 1 calc R U . . .
C4 C 0.9177(6) 0.4007(2) 0.56413(18) 0.0341(9) Uani 1 1 d . . . . .
O4 O 0.3700(4) 0.59645(18) 0.51212(12) 0.0434(8) Uani 1 1 d . . . . .
C4' C 0.6431(6) 0.6706(2) 0.70716(19) 0.0349(10) Uani 1 1 d . . . . .
C5 C 0.7517(6) 0.4345(2) 0.55131(17) 0.0318(9) Uani 1 1 d . . . . .
O5 O 0.3821(4) 0.43043(17) 0.80675(12) 0.0362(7) Uani 1 1 d . . . . .
H5 H 0.286385 0.423621 0.785025 0.054 Uiso 1 1 calc R U . . .
C5' C 0.6741(6) 0.5856(2) 0.72144(17) 0.0318(9) Uani 1 1 d . . . . .
C6 C 0.6179(6) 0.4675(2) 0.59669(17) 0.0298(9) Uani 1 1 d . . . . .
H6 H 0.481989 0.456576 0.587758 0.036 Uiso 1 1 calc R U . . .
O6 O 0.3668(4) 0.40225(16) 0.68808(12) 0.0344(7) Uani 1 1 d . . . . .
C6' C 0.7506(6) 0.5373(2) 0.66975(16) 0.0288(9) Uani 1 1 d . . . . .
H6' H 0.891683 0.538943 0.669050 0.035 Uiso 1 1 calc R U . . .
C7 C 0.6659(6) 0.5591(2) 0.60537(17) 0.0296(9) Uani 1 1 d . . . . .
O7 O 1.0009(4) 0.43008(16) 0.75247(12) 0.0363(7) Uani 1 1 d . . . . .
C7' C 0.6770(6) 0.4498(2) 0.66335(17) 0.0273(8) Uani 1 1 d . . . . .
C8 C 0.8202(6) 0.5843(2) 0.55844(17) 0.0340(9) Uani 1 1 d . . . . .
H8 H 0.938457 0.555968 0.570309 0.041 Uiso 1 1 calc R U . . .
O8 O 0.8648(4) 0.31090(17) 0.76472(12) 0.0389(7) Uani 1 1 d . . . . .
C8' C 0.5111(6) 0.4343(2) 0.70540(17) 0.0287(9) Uani 1 1 d . . . . .
C9 C 0.7735(6) 0.5566(3) 0.49436(18) 0.0353(9) Uani 1 1 d . . . . .
C9' C 0.5320(6) 0.4605(2) 0.77111(17) 0.0324(9) Uani 1 1 d . . . . .
H9' H 0.652997 0.438217 0.787013 0.039 Uiso 1 1 calc R U . . .
C10 C 0.7466(6) 0.4670(2) 0.48757(18) 0.0359(10) Uani 1 1 d . . . . .
C10' C 0.5472(6) 0.5514(2) 0.77191(17) 0.0313(9) Uani 1 1 d . . . . .
C11 C 0.5007(6) 0.6213(2) 0.60926(18) 0.0331(9) Uani 1 1 d . . . . .
C11' C 0.8159(6) 0.3767(2) 0.67040(17) 0.0300(9) Uani 1 1 d . . . . .
C12 C 0.4403(6) 0.6535(3) 0.5478(2) 0.0388(10) Uani 1 1 d . . . . .
C12' C 0.9037(6) 0.3764(2) 0.73332(18) 0.0319(9) Uani 1 1 d . . . . .
C13 C 0.3152(6) 0.5859(2) 0.63533(19) 0.0361(10) Uani 1 1 d . . . . .
H13A H 0.213816 0.625273 0.632145 0.054 Uiso 1 1 calc R U . . .
H13B H 0.334319 0.571946 0.677753 0.054 Uiso 1 1 calc R U . . .
H13C H 0.280613 0.538325 0.612531 0.054 Uiso 1 1 calc R U . . .
C13' C 0.7074(6) 0.2997(2) 0.65684(19) 0.0356(10) Uani 1 1 d . . . . .
H13D H 0.796489 0.255335 0.654413 0.053 Uiso 1 1 calc R U . . .
H13E H 0.640690 0.305101 0.618384 0.053 Uiso 1 1 calc R U . . .
H13F H 0.616031 0.289644 0.689094 0.053 Uiso 1 1 calc R U . . .
C14 C 0.5687(7) 0.4470(3) 0.4501(2) 0.0458(12) Uani 1 1 d . . . . .
H14A H 0.455841 0.464102 0.472144 0.069 Uiso 1 1 calc R U . . .
H14B H 0.562862 0.389668 0.443211 0.069 Uiso 1 1 calc R U . . .
H14C H 0.574638 0.474695 0.411340 0.069 Uiso 1 1 calc R U . . .
C14' C 0.3689(6) 0.5929(3) 0.79329(19) 0.0377(10) Uani 1 1 d . . . . .
H14D H 0.258783 0.569082 0.773617 0.057 Uiso 1 1 calc R U . . .
H14E H 0.375689 0.649389 0.782972 0.057 Uiso 1 1 calc R U . . .
H14F H 0.357198 0.587090 0.837067 0.057 Uiso 1 1 calc R U . . .
C15 C 0.9831(6) 0.3837(2) 0.62649(17) 0.0327(9) Uani 1 1 d . . . . .
H15A H 1.067993 0.426856 0.640060 0.039 Uiso 1 1 calc R U . . .
H15B H 1.055910 0.333595 0.626736 0.039 Uiso 1 1 calc R U . . .
C15' C 0.5616(6) 0.6935(2) 0.64746(18) 0.0369(10) Uani 1 1 d . . . . .
H15C H 0.656645 0.724459 0.624722 0.044 Uiso 1 1 calc R U . . .
H15D H 0.450733 0.728154 0.654169 0.044 Uiso 1 1 calc R U . . .
C16 C 0.2932(7) 0.6247(3) 0.4547(2) 0.0504(12) Uani 1 1 d . . . . .
H16A H 0.256058 0.579216 0.429936 0.076 Uiso 1 1 calc R U . . .
H16B H 0.389529 0.655679 0.433461 0.076 Uiso 1 1 calc R U . . .
H16C H 0.182680 0.658200 0.462384 0.076 Uiso 1 1 calc R U . . .
C16' C 0.9392(7) 0.3087(3) 0.82584(19) 0.0471(12) Uani 1 1 d . . . . .
H16D H 0.928398 0.254758 0.841870 0.071 Uiso 1 1 calc R U . . .
H16E H 0.867058 0.345288 0.851323 0.071 Uiso 1 1 calc R U . . .
H16F H 1.072182 0.324731 0.825460 0.071 Uiso 1 1 calc R U . . .


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
C1 C2 1.503(7) . ?
C1 C3 1.521(6) . ?
C1 C10 1.549(6) . ?
O1 C9 1.210(5) . ?
C1' C5' 1.519(6) . ?
C1' C10' 1.523(6) . ?
C1' C2' 1.536(6) . ?
C2 C3 1.518(6) . ?
O2 C8 1.406(5) . ?
C2' C3' 1.501(6) . ?
C3 C4 1.484(6) . ?
O3 C12 1.206(5) . ?
C3' C4' 1.337(6) . ?
C4 C5 1.337(6) . ?
C4 C15 1.487(5) . ?
O4 C12 1.341(5) . ?
O4 C16 1.465(5) . ?
C4' C5' 1.483(6) . ?
C4' C15' 1.496(6) . ?
C5 C6 1.491(6) . ?
C5 C10 1.518(6) . ?
O5 C9' 1.418(5) . ?
C5' C6' 1.507(5) . ?
C5' C10' 1.548(5) . ?
C6 C7' 1.567(5) . ?
C6 C7 1.591(5) . ?
O6 C8' 1.218(5) . ?
C6' C7' 1.571(5) . ?
C6' C7 1.592(5) . ?
C7 C8 1.568(5) . ?
C7 C11 1.574(5) . ?
O7 C12' 1.213(5) . ?
C7' C8' 1.523(5) . ?
C7' C11' 1.584(5) . ?
C8 C9 1.533(6) . ?
O8 C12' 1.335(5) . ?
O8 C16' 1.456(5) . ?
C8' C9' 1.531(6) . ?
C9 C10 1.529(6) . ?
C9' C10' 1.536(5) . ?
C10 C14 1.547(6) . ?
C10' C14' 1.520(6) . ?
C11 C12 1.529(6) . ?
C11 C15' 1.545(6) . ?
C11 C13 1.554(6) . ?
C11' C12' 1.529(6) . ?
C11' C13' 1.537(6) . ?
C11' C15 1.539(6) . ?

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
C2 C1 C3 60.2(3) . . ?
C2 C1 C10 117.8(4) . . ?
C3 C1 C10 107.1(3) . . ?
C5' C1' C10' 61.2(3) . . ?
C5' C1' C2' 106.8(3) . . ?
C10' C1' C2' 119.6(4) . . ?
C1 C2 C3 60.5(3) . . ?
C3' C2' C1' 103.5(3) . . ?
C4 C3 C2 114.5(4) . . ?
C4 C3 C1 105.2(4) . . ?
C2 C3 C1 59.3(3) . . ?
C4' C3' C2' 112.9(4) . . ?
C5 C4 C3 112.0(4) . . ?
C5 C4 C15 123.6(4) . . ?
C3 C4 C15 123.8(4) . . ?
C12 O4 C16 114.7(3) . . ?
C3' C4' C5' 111.0(4) . . ?
C3' C4' C15' 129.2(4) . . ?
C5' C4' C15' 119.7(3) . . ?
C4 C5 C6 125.1(4) . . ?
C4 C5 C10 111.9(4) . . ?
C6 C5 C10 118.7(3) . . ?
C4' C5' C6' 114.3(3) . . ?
C4' C5' C1' 105.7(3) . . ?
C6' C5' C1' 126.4(4) . . ?
C4' C5' C10' 115.3(3) . . ?
C6' C5' C10' 124.0(3) . . ?
C1' C5' C10' 59.5(3) . . ?
C5 C6 C7' 113.3(3) . . ?
C5 C6 C7 107.9(3) . . ?
C7' C6 C7 90.8(3) . . ?
C5' C6' C7' 117.2(3) . . ?
C5' C6' C7 115.0(3) . . ?
C7' C6' C7 90.6(3) . . ?
C8 C7 C11 111.9(3) . . ?
C8 C7 C6 109.4(3) . . ?
C11 C7 C6 119.6(3) . . ?
C8 C7 C6' 113.3(3) . . ?
C11 C7 C6' 112.6(3) . . ?
C6 C7 C6' 88.0(3) . . ?
C8' C7' C6 113.9(3) . . ?
C8' C7' C6' 111.2(3) . . ?
C6 C7' C6' 89.7(3) . . ?
C8' C7' C11' 106.6(3) . . ?
C6 C7' C11' 114.1(3) . . ?
C6' C7' C11' 121.0(3) . . ?
O2 C8 C9 111.8(3) . . ?
O2 C8 C7 113.2(3) . . ?
C9 C8 C7 112.5(3) . . ?
C12' O8 C16' 115.6(3) . . ?
O6 C8' C7' 122.0(3) . . ?
O6 C8' C9' 120.6(4) . . ?
C7' C8' C9' 117.3(3) . . ?
O1 C9 C10 123.6(4) . . ?
O1 C9 C8 121.5(4) . . ?
C10 C9 C8 114.8(3) . . ?
O5 C9' C8' 110.8(3) . . ?
O5 C9' C10' 113.7(3) . . ?
C8' C9' C10' 107.8(3) . . ?
C5 C10 C9 105.2(3) . . ?
C5 C10 C14 116.2(4) . . ?
C9 C10 C14 111.7(4) . . ?
C5 C10 C1 102.8(3) . . ?
C9 C10 C1 107.7(4) . . ?
C14 C10 C1 112.5(3) . . ?
C14' C10' C1' 121.8(3) . . ?
C14' C10' C9' 113.9(3) . . ?
C1' C10' C9' 115.0(3) . . ?
C14' C10' C5' 122.5(3) . . ?
C1' C10' C5' 59.3(3) . . ?
C9' C10' C5' 113.8(3) . . ?
C12 C11 C15' 106.8(3) . . ?
C12 C11 C13 103.4(3) . . ?
C15' C11 C13 109.5(3) . . ?
C12 C11 C7 113.3(3) . . ?
C15' C11 C7 110.3(3) . . ?
C13 C11 C7 113.2(3) . . ?
C12' C11' C13' 112.3(3) . . ?
C12' C11' C15 105.4(3) . . ?
C13' C11' C15 109.0(3) . . ?
C12' C11' C7' 110.2(3) . . ?
C13' C11' C7' 109.1(3) . . ?
C15 C11' C7' 110.8(3) . . ?
O3 C12 O4 122.7(4) . . ?
O3 C12 C11 125.1(4) . . ?
O4 C12 C11 112.1(3) . . ?
O7 C12' O8 123.5(4) . . ?
O7 C12' C11' 123.3(4) . . ?
O8 C12' C11' 113.3(3) . . ?
C4 C15 C11' 111.4(3) . . ?
C4' C15' C11 113.0(3) . . ?

