# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_16
_database_code_depnum_ccdc_archive 'CCDC 1907753'
loop_
_audit_author_name
_audit_author_address
'Wang Wei'
;Hubei Engineering University
China
;
_audit_update_record             
;
2019-10-03 deposited with the CCDC.	2019-10-25 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            'C120 H96 O24'
_chemical_formula_weight         1921.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   25.150(3)
_cell_length_b                   25.150(3)
_cell_length_c                   14.8270(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9378(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6100
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      26.79

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_F_000             4032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.095
_shelx_estimated_absorpt_T_min   0.991
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9906
_exptl_absorpt_correction_T_max  0.9906
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36949
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_av_R_equivalents  0.1104
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.594
_diffrn_reflns_theta_max         27.671
_diffrn_reflns_theta_full        25.600
_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             5487
_reflns_number_gt                2709
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0926P)²+13.6986P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5487
_refine_ls_number_parameters     325
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1387
_refine_ls_R_factor_gt           0.0768
_refine_ls_wR_factor_ref         0.2529
_refine_ls_wR_factor_gt          0.1994
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.025
_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 0.44298(10) 0.83787(10) 0.78238(18) 0.0815(7) Uani 1 1 d . . . . .
H1A H 0.451834 0.803235 0.787438 0.122 Uiso 1 1 d R U . . .
O2 O 0.44523(9) 0.83928(9) 0.96254(17) 0.0753(7) Uani 1 1 d . . . . .
H2 H 0.444343 0.834883 0.908372 0.113 Uiso 1 1 d R U . . .
O3 O 0.42444(11) 0.73338(10) 0.78129(19) 0.0859(8) Uani 1 1 d D . . . .
H3A H 0.429167 0.728496 0.835537 0.129 Uiso 1 1 d DR U . . .
O4 O 0.42396(9) 0.73551(9) 0.96174(17) 0.0776(7) Uani 1 1 d . . . . .
H4 H 0.429365 0.767647 0.963719 0.116 Uiso 1 1 d R U . . .
O5 O 0.20734(11) 0.69876(12) 1.18266(19) 0.0944(8) Uani 1 1 d . U . . .
O6 O 0.25675(18) 0.95110(12) 0.5619(2) 0.1352(15) Uani 1 1 d . . . . .
C1 C 0.37513(15) 0.84788(12) 0.6691(2) 0.0663(9) Uani 1 1 d . . . . .
C2 C 0.33610(16) 0.87865(12) 0.6317(2) 0.0674(9) Uani 1 1 d . . . . .
H2A H 0.318284 0.866632 0.580679 0.081 Uiso 1 1 calc R U . . .
C3 C 0.32253(15) 0.92786(12) 0.6689(2) 0.0660(9) Uani 1 1 d . . . . .
C4 C 0.34957(14) 0.94487(12) 0.7451(2) 0.0634(8) Uani 1 1 d . . . . .
H4A H 0.340569 0.977569 0.770112 0.076 Uiso 1 1 calc R U . . .
C5 C 0.38935(13) 0.91534(12) 0.7856(2) 0.0594(8) Uani 1 1 d . . . . .
C6 C 0.40190(13) 0.86676(13) 0.7461(2) 0.0629(8) Uani 1 1 d . . . . .
C7 C 0.41714(14) 0.93530(13) 0.8704(2) 0.0688(9) Uani 1 1 d . . . . .
H7A H 0.453626 0.922804 0.870020 0.083 Uiso 1 1 calc R U . . .
H7B H 0.417958 0.973856 0.869064 0.083 Uiso 1 1 calc R U . . .
C8 C 0.39092(12) 0.91755(12) 0.9568(2) 0.0574(8) Uani 1 1 d . . . . .
C9 C 0.40399(12) 0.86886(12) 0.9981(2) 0.0596(8) Uani 1 1 d . . . . .
C10 C 0.37870(12) 0.85093(12) 1.0756(2) 0.0591(8) Uani 1 1 d . . . . .
C11 C 0.34065(13) 0.88304(13) 1.1141(2) 0.0643(8) Uani 1 1 d . . . . .
H11 H 0.323274 0.871815 1.166139 0.077 Uiso 1 1 calc R U . . .
C12 C 0.32792(14) 0.93163(14) 1.0768(2) 0.0688(9) Uani 1 1 d . . . . .
H12 H 0.302853 0.953416 1.104340 0.083 Uiso 1 1 calc R U . . .
C13 C 0.35238(13) 0.94764(13) 0.9989(2) 0.0636(8) Uani 1 1 d . . . . .
H13 H 0.342646 0.979996 0.973402 0.076 Uiso 1 1 calc R U . . .
C14 C 0.39095(14) 0.79673(13) 1.1168(2) 0.0667(9) Uani 1 1 d . . . . .
H14A H 0.428393 0.788938 1.108346 0.080 Uiso 1 1 calc R U . . .
H14B H 0.384154 0.798171 1.181121 0.080 Uiso 1 1 calc R U . . .
C15 C 0.35827(13) 0.75211(11) 1.0759(2) 0.0576(8) Uani 1 1 d . . . . .
C16 C 0.31011(13) 0.73811(12) 1.11369(19) 0.0573(7) Uani 1 1 d . . . . .
H16 H 0.298060 0.756080 1.164557 0.069 Uiso 1 1 calc R U . . .
C17 C 0.27942(13) 0.69778(12) 1.0772(2) 0.0582(8) Uani 1 1 d . . . . .
C18 C 0.29743(14) 0.67118(12) 1.0012(2) 0.0631(8) Uani 1 1 d . . . . .
H18 H 0.276971 0.643852 0.977065 0.076 Uiso 1 1 calc R U . . .
C19 C 0.34478(14) 0.68425(11) 0.9606(2) 0.0614(8) Uani 1 1 d . . . . .
C20 C 0.37519(13) 0.72441(12) 0.9992(2) 0.0599(8) Uani 1 1 d . . . . .
C21 C 0.36233(17) 0.65522(12) 0.8754(2) 0.0775(11) Uani 1 1 d . . . . .
H21A H 0.400810 0.652678 0.874754 0.093 Uiso 1 1 calc R U . . .
H21B H 0.348102 0.619373 0.876171 0.093 Uiso 1 1 calc R U . . .
C22 C 0.34390(17) 0.68312(12) 0.7903(2) 0.0716(10) Uani 1 1 d . . . . .
C23 C 0.37492(17) 0.72207(12) 0.7487(2) 0.0708(10) Uani 1 1 d . . . . .
C24 C 0.35621(18) 0.74937(13) 0.6731(2) 0.0754(11) Uani 1 1 d . . . . .
C25 C 0.3071(2) 0.73675(14) 0.6391(2) 0.0827(12) Uani 1 1 d . . . . .
H25 H 0.294681 0.754528 0.588323 0.099 Uiso 1 1 calc R U . . .
C26 C 0.27531(19) 0.69777(15) 0.6791(3) 0.0881(12) Uani 1 1 d . . . . .
H26 H 0.242026 0.689381 0.655753 0.106 Uiso 1 1 calc R U . . .
C27 C 0.29496(19) 0.67208(14) 0.7545(3) 0.0818(12) Uani 1 1 d . . . . .
H27 H 0.274070 0.646233 0.782026 0.098 Uiso 1 1 calc R U . . .
C28 C 0.38823(18) 0.79362(14) 0.6290(2) 0.0819(11) Uani 1 1 d . . . . .
H28A H 0.380801 0.794126 0.564780 0.098 Uiso 1 1 calc R U . . .
H28B H 0.425849 0.786487 0.636803 0.098 Uiso 1 1 calc R U . . .
C29 C 0.2827(2) 0.96147(15) 0.6278(3) 0.0939(13) Uani 1 1 d . . . . .
H29 H 0.276600 0.994265 0.654888 0.113 Uiso 1 1 calc R U . . .
C30 C 0.22845(17) 0.68031(17) 1.1175(2) 0.0828(9) Uani 1 1 d . U . . .
H30 H 0.211129 0.652180 1.089298 0.099 Uiso 1 1 calc R 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
O1 C6 1.373(4) . ?
O1 H1A 0.9022 . ?
O2 C9 1.381(4) . ?
O2 H2 0.8111 . ?
O3 H3A 0.8222 . ?
O3 C23 1.366(5) . ?
O3 H3A 0.8222 . ?
O4 C20 1.375(4) . ?
O4 H4 0.8200 . ?
O5 C30 1.196(4) . ?
O6 C29 1.204(5) . ?
C1 C2 1.367(5) . ?
C1 C6 1.408(5) . ?
C1 C28 1.525(5) . ?
C2 C3 1.397(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.386(5) . ?
C3 C29 1.445(5) . ?
C4 C5 1.383(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.391(4) . ?
C5 C7 1.524(4) . ?
C7 C8 1.509(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C13 1.379(5) . ?
C8 C9 1.408(4) . ?
C9 C10 1.388(4) . ?
C10 C11 1.377(5) . ?
C10 C14 1.525(4) . ?
C11 C12 1.380(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.369(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.517(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.380(4) . ?
C15 C20 1.400(4) . ?
C16 C17 1.385(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.387(4) . ?
C17 C30 1.481(5) . ?
C18 C19 1.374(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.390(5) . ?
C19 C21 1.525(4) . ?
C21 C22 1.515(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C27 1.369(6) . ?
C22 C23 1.396(5) . ?
C23 C24 1.397(5) . ?
C24 C25 1.371(6) . ?
C24 C28 1.521(5) . ?
C25 C26 1.397(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.383(6) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?

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
C6 O1 H1A 136.8 . . ?
C9 O2 H2 115.5 . . ?
H3A O3 C23 116.5 . . ?
H3A O3 H3A 0.0 . . ?
C23 O3 H3A 116.5 . . ?
C20 O4 H4 109.5 . . ?
C2 C1 C6 118.8(3) . . ?
C2 C1 C28 120.2(4) . . ?
C6 C1 C28 121.0(4) . . ?
C1 C2 C3 121.1(3) . . ?
C1 C2 H2A 119.4 . . ?
C3 C2 H2A 119.4 . . ?
C4 C3 C2 118.4(3) . . ?
C4 C3 C29 120.2(3) . . ?
C2 C3 C29 121.4(3) . . ?
C5 C4 C3 122.9(3) . . ?
C5 C4 H4A 118.6 . . ?
C3 C4 H4A 118.6 . . ?
C4 C5 C6 116.9(3) . . ?
C4 C5 C7 120.9(3) . . ?
C6 C5 C7 122.2(3) . . ?
O1 C6 C5 118.1(3) . . ?
O1 C6 C1 120.0(3) . . ?
C5 C6 C1 121.9(3) . . ?
C8 C7 C5 113.8(2) . . ?
C8 C7 H7A 108.8 . . ?
C5 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C5 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C13 C8 C9 116.4(3) . . ?
C13 C8 C7 121.9(3) . . ?
C9 C8 C7 121.7(3) . . ?
O2 C9 C10 119.0(3) . . ?
O2 C9 C8 118.5(3) . . ?
C10 C9 C8 122.4(3) . . ?
C11 C10 C9 118.1(3) . . ?
C11 C10 C14 119.9(3) . . ?
C9 C10 C14 122.0(3) . . ?
C10 C11 C12 120.9(3) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C13 C12 C11 119.7(3) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C8 122.4(3) . . ?
C12 C13 H13 118.8 . . ?
C8 C13 H13 118.8 . . ?
C15 C14 C10 113.1(2) . . ?
C15 C14 H14A 109.0 . . ?
C10 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
C10 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C16 C15 C20 118.0(3) . . ?
C16 C15 C14 120.1(3) . . ?
C20 C15 C14 121.9(3) . . ?
C15 C16 C17 121.2(3) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C16 C17 C18 119.3(3) . . ?
C16 C17 C30 122.8(3) . . ?
C18 C17 C30 117.9(3) . . ?
C19 C18 C17 121.6(3) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C20 118.0(3) . . ?
C18 C19 C21 119.9(3) . . ?
C20 C19 C21 122.0(3) . . ?
O4 C20 C19 118.2(3) . . ?
O4 C20 C15 119.9(3) . . ?
C19 C20 C15 121.9(3) . . ?
C22 C21 C19 112.3(3) . . ?
C22 C21 H21A 109.1 . . ?
C19 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C19 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
C27 C22 C23 118.2(4) . . ?
C27 C22 C21 120.2(3) . . ?
C23 C22 C21 121.5(4) . . ?
O3 C23 C22 120.0(4) . . ?
O3 C23 C24 119.3(3) . . ?
C22 C23 C24 120.8(4) . . ?
C25 C24 C23 119.0(3) . . ?
C25 C24 C28 119.2(4) . . ?
C23 C24 C28 121.8(4) . . ?
C24 C25 C26 121.5(4) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C27 C26 C25 117.8(4) . . ?
C27 C26 H26 121.1 . . ?
C25 C26 H26 121.1 . . ?
C22 C27 C26 122.7(4) . . ?
C22 C27 H27 118.6 . . ?
C26 C27 H27 118.6 . . ?
C24 C28 C1 111.9(3) . . ?
C24 C28 H28A 109.2 . . ?
C1 C28 H28A 109.2 . . ?
C24 C28 H28B 109.2 . . ?
C1 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
O6 C29 C3 126.3(4) . . ?
O6 C29 H29 116.9 . . ?
C3 C29 H29 116.9 . . ?
O5 C30 C17 126.5(4) . . ?
O5 C30 H30 116.7 . . ?
C17 C30 H30 116.7 . . ?

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
C6 C1 C2 C3 -0.3(5) . . . . ?
C28 C1 C2 C3 178.3(3) . . . . ?
C1 C2 C3 C4 -0.1(5) . . . . ?
C1 C2 C3 C29 177.6(3) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C29 C3 C4 C5 -177.6(3) . . . . ?
C3 C4 C5 C6 0.3(5) . . . . ?
C3 C4 C5 C7 -178.8(3) . . . . ?
C4 C5 C6 O1 176.9(3) . . . . ?
C7 C5 C6 O1 -4.0(4) . . . . ?
C4 C5 C6 C1 -0.8(4) . . . . ?
C7 C5 C6 C1 178.3(3) . . . . ?
C2 C1 C6 O1 -176.9(3) . . . . ?
C28 C1 C6 O1 4.6(4) . . . . ?
C2 C1 C6 C5 0.8(4) . . . . ?
C28 C1 C6 C5 -177.8(3) . . . . ?
C4 C5 C7 C8 90.3(4) . . . . ?
C6 C5 C7 C8 -88.7(4) . . . . ?
C5 C7 C8 C13 -91.4(4) . . . . ?
C5 C7 C8 C9 87.7(4) . . . . ?
C13 C8 C9 O2 -175.0(3) . . . . ?
C7 C8 C9 O2 5.9(4) . . . . ?
C13 C8 C9 C10 1.8(4) . . . . ?
C7 C8 C9 C10 -177.3(3) . . . . ?
O2 C9 C10 C11 174.8(3) . . . . ?
C8 C9 C10 C11 -2.0(4) . . . . ?
O2 C9 C10 C14 -6.7(4) . . . . ?
C8 C9 C10 C14 176.5(3) . . . . ?
C9 C10 C11 C12 0.1(5) . . . . ?
C14 C10 C11 C12 -178.3(3) . . . . ?
C10 C11 C12 C13 1.8(5) . . . . ?
C11 C12 C13 C8 -1.9(5) . . . . ?
C9 C8 C13 C12 0.2(4) . . . . ?
C7 C8 C13 C12 179.3(3) . . . . ?
C11 C10 C14 C15 92.0(4) . . . . ?
C9 C10 C14 C15 -86.4(4) . . . . ?
C10 C14 C15 C16 -91.2(4) . . . . ?
C10 C14 C15 C20 88.1(4) . . . . ?
C20 C15 C16 C17 0.2(4) . . . . ?
C14 C15 C16 C17 179.5(3) . . . . ?
C15 C16 C17 C18 -0.2(4) . . . . ?
C15 C16 C17 C30 177.8(3) . . . . ?
C16 C17 C18 C19 -0.7(5) . . . . ?
C30 C17 C18 C19 -178.8(3) . . . . ?
C17 C18 C19 C20 1.5(5) . . . . ?
C17 C18 C19 C21 -178.1(3) . . . . ?
C18 C19 C20 O4 176.4(3) . . . . ?
C21 C19 C20 O4 -4.1(4) . . . . ?
C18 C19 C20 C15 -1.5(4) . . . . ?
C21 C19 C20 C15 178.1(3) . . . . ?
C16 C15 C20 O4 -177.2(3) . . . . ?
C14 C15 C20 O4 3.5(4) . . . . ?
C16 C15 C20 C19 0.7(4) . . . . ?
C14 C15 C20 C19 -178.7(3) . . . . ?
C18 C19 C21 C22 91.5(4) . . . . ?
C20 C19 C21 C22 -88.1(4) . . . . ?
C19 C21 C22 C27 -87.7(4) . . . . ?
C19 C21 C22 C23 89.6(4) . . . . ?
H3A O3 C23 C22 -28.8 . . . . ?
H3A O3 C23 C24 152.0 . . . . ?
C27 C22 C23 O3 -178.6(3) . . . . ?
C21 C22 C23 O3 4.1(4) . . . . ?
C27 C22 C23 C24 0.7(4) . . . . ?
C21 C22 C23 C24 -176.7(3) . . . . ?
O3 C23 C24 C25 178.1(3) . . . . ?
C22 C23 C24 C25 -1.1(5) . . . . ?
O3 C23 C24 C28 -3.5(4) . . . . ?
C22 C23 C24 C28 177.3(3) . . . . ?
C23 C24 C25 C26 0.8(5) . . . . ?
C28 C24 C25 C26 -177.7(3) . . . . ?
C24 C25 C26 C27 0.0(5) . . . . ?
C23 C22 C27 C26 0.2(5) . . . . ?
C21 C22 C27 C26 177.5(3) . . . . ?
C25 C26 C27 C22 -0.5(5) . . . . ?
C25 C24 C28 C1 88.2(4) . . . . ?
C23 C24 C28 C1 -90.2(4) . . . . ?
C2 C1 C28 C24 -91.5(4) . . . . ?
C6 C1 C28 C24 87.1(4) . . . . ?
C4 C3 C29 O6 -180.0(5) . . . . ?
C2 C3 C29 O6 2.3(7) . . . . ?
C16 C17 C30 O5 1.9(6) . . . . ?
C18 C17 C30 O5 180.0(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2 O1 0.81 1.87 2.672(4) 169.8 . yes
O4 H4 O2 0.82 1.85 2.664(3) 176.1 . yes
O1 H1A O3 0.90 1.89 2.669(4) 143.5 . yes
O3 H3A O4 0.82 1.88 2.676(4) 161.3 . yes

_refine_diff_density_max         0.442
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_20
_database_code_depnum_ccdc_archive 'CCDC 1907760'
loop_
_audit_author_name
_audit_author_address
'Wang Wei'
; Hubei Engineering University
China
;
_audit_update_record             
;
2019-10-24 deposited with the CCDC.	2019-10-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H48 O7'
_chemical_formula_sum            'C43 H48 O7'
_chemical_formula_weight         676.81
_chemical_absolute_configuration?? unk

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.969(2)
_cell_length_b                   18.363(3)
_cell_length_c                   19.253(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3877.8(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4520
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      23.02

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   1.9
_exptl_transmission_factor_max   26.3
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.078
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9812
_exptl_absorpt_correction_T_max  0.9910
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27720
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.116
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8438
_reflns_number_gt                6428
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.798
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1759P)²+0.3304P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2463 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.5(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8438
_refine_ls_number_parameters     497
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0781
_refine_ls_wR_factor_ref         0.2534
_refine_ls_wR_factor_gt          0.2232
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.006
_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 0.0025(6) 0.4089(6) 0.7207(5) 0.183(4) Uani 1 1 d . . . . .
O2 O 0.5625(3) 0.4829(2) 0.67594(17) 0.0805(9) Uani 1 1 d . . . . .
O3 O 0.8109(7) 0.6182(4) 0.8994(6) 0.167(3) Uani 1 1 d . . . . .
O4 O 0.4242(3) 0.36373(16) 0.90625(17) 0.0683(7) Uani 1 1 d D . . . .
O5 O 0.0070(6) 0.3823(3) 0.9276(4) 0.146(2) Uani 1 1 d . . . . .
O6 O 0.4000(3) 0.63175(16) 0.97286(14) 0.0657(7) Uani 1 1 d . . . . .
O7 O 0.1792(3) 0.63093(19) 0.73685(16) 0.0736(8) Uani 1 1 d D . . . .
C1 C 0.2162(5) 0.4117(3) 0.7261(3) 0.0853(14) Uani 1 1 d . . . . .
C2 C 0.3186(6) 0.3762(3) 0.7523(3) 0.0821(14) Uani 1 1 d . . . . .
H2 H 0.3079 0.3360 0.7810 0.099 Uiso 1 1 calc R U . . .
C3 C 0.4327(5) 0.3986(2) 0.7374(2) 0.0705(11) Uani 1 1 d . . . . .
C4 C 0.4472(5) 0.4599(2) 0.6935(2) 0.0672(10) Uani 1 1 d . . . . .
C5 C 0.3461(5) 0.5006(3) 0.6717(2) 0.0724(11) Uani 1 1 d . . . . .
C6 C 0.2329(5) 0.4750(3) 0.6869(3) 0.0801(13) Uani 1 1 d . . . . .
H6 H 0.1649 0.5002 0.6709 0.096 Uiso 1 1 calc R U . . .
C7 C 0.5440(5) 0.3671(3) 0.7735(3) 0.0804(13) Uani 1 1 d . . . . .
H7A H 0.5259 0.3185 0.7903 0.096 Uiso 1 1 calc R U . . .
H7B H 0.6112 0.3637 0.7409 0.096 Uiso 1 1 calc R U . . .
C8 C 0.6885(4) 0.5204(3) 0.8753(3) 0.0803(13) Uani 1 1 d . . . . .
C9 C 0.6688(4) 0.4675(3) 0.8254(3) 0.0800(13) Uani 1 1 d . . . . .
H9 H 0.7169 0.4671 0.7856 0.096 Uiso 1 1 calc R U . . .
C10 C 0.5794(4) 0.4156(2) 0.8336(2) 0.0682(10) Uani 1 1 d . . . . .
C11 C 0.5112(4) 0.4157(2) 0.8959(2) 0.0623(9) Uani 1 1 d . . . . .
C12 C 0.5259(4) 0.4714(2) 0.9449(2) 0.0620(9) Uani 1 1 d . . . . .
C13 C 0.6140(4) 0.5234(3) 0.9339(3) 0.0730(11) Uani 1 1 d . . . . .
H13 H 0.6241 0.5608 0.9659 0.088 Uiso 1 1 calc R U . . .
C14 C 0.4349(4) 0.4794(3) 1.0042(2) 0.0648(9) Uani 1 1 d . . . . .
H14A H 0.4677 0.5114 1.0397 0.078 Uiso 1 1 calc R U . . .
H14B H 0.4191 0.4323 1.0251 0.078 Uiso 1 1 calc R U . . .
C15 C 0.1231(4) 0.4911(3) 0.9200(2) 0.0675(10) Uani 1 1 d . . . . .
C16 C 0.2199(4) 0.4661(2) 0.9593(2) 0.0624(9) Uani 1 1 d . . . . .
H16 H 0.2200 0.4184 0.9756 0.075 Uiso 1 1 calc R U . . .
C17 C 0.3161(4) 0.5114(2) 0.97465(18) 0.0562(8) Uani 1 1 d . . . . .
C18 C 0.3104(4) 0.5842(2) 0.95300(18) 0.0557(8) Uani 1 1 d . . . . .
C19 C 0.2204(4) 0.6085(2) 0.90839(19) 0.0569(8) Uani 1 1 d . . . . .
C20 C 0.1264(4) 0.5610(3) 0.8928(2) 0.0680(10) Uani 1 1 d . . . . .
H20 H 0.0641 0.5763 0.8635 0.082 Uiso 1 1 calc R U . . .
C21 C 0.2312(5) 0.6828(2) 0.8729(2) 0.0680(10) Uani 1 1 d . . . . .
H21A H 0.1534 0.6966 0.8530 0.082 Uiso 1 1 calc R U . . .
H21B H 0.2547 0.7195 0.9065 0.082 Uiso 1 1 calc R U . . .
C22 C 0.2986(4) 0.6462(2) 0.7512(2) 0.0619(9) Uani 1 1 d . . . . .
C23 C 0.3275(4) 0.6773(2) 0.8159(2) 0.0610(9) Uani 1 1 d . . . . .
C24 C 0.4480(5) 0.6954(2) 0.8291(3) 0.0719(11) Uani 1 1 d . . . . .
H24 H 0.4684 0.7176 0.8709 0.086 Uiso 1 1 calc R U . . .
C25 C 0.5393(5) 0.6806(3) 0.7803(3) 0.0759(12) Uani 1 1 d . . . . .
H25 H 0.6194 0.6946 0.7888 0.091 Uiso 1 1 calc R U . . .
C26 C 0.5097(5) 0.6455(3) 0.7199(3) 0.0762(12) Uani 1 1 d . . . . .
H26 H 0.5711 0.6341 0.6884 0.091 Uiso 1 1 calc R U . . .
C27 C 0.3885(5) 0.6262(2) 0.7043(2) 0.0668(10) Uani 1 1 d . . . . .
C28 C 0.3606(5) 0.5774(3) 0.6427(2) 0.0779(13) Uani 1 1 d . . . . .
H28A H 0.4267 0.5790 0.6092 0.093 Uiso 1 1 calc R U . . .
H28B H 0.2862 0.5929 0.6199 0.093 Uiso 1 1 calc R U . . .
C29 C 0.0992(9) 0.3845(6) 0.7422(5) 0.132(3) Uani 1 1 d . . . . .
H29 H 0.0952 0.3445 0.7718 0.158 Uiso 1 1 calc R U . . .
C30 C 0.6011(10) 0.4722(5) 0.6047(5) 0.142(4) Uani 1 1 d . . . . .
H30 H 0.5381 0.4928 0.5745 0.171 Uiso 1 1 calc R U . . .
C31 C 0.6134(14) 0.3949(7) 0.5875(6) 0.187(6) Uani 1 1 d . U . . .
H31A H 0.6630 0.3713 0.6219 0.281 Uiso 1 1 calc R U . . .
H31B H 0.6511 0.3900 0.5428 0.281 Uiso 1 1 calc R U . . .
H31C H 0.5342 0.3727 0.5866 0.281 Uiso 1 1 calc R U . . .
C32 C 0.7131(14) 0.5182(7) 0.5971(9) 0.215(7) Uani 1 1 d . U . . .
H32A H 0.7261 0.5455 0.6390 0.323 Uiso 1 1 calc R U . . .
H32B H 0.7028 0.5511 0.5588 0.323 Uiso 1 1 calc R U . . .
H32C H 0.7823 0.4874 0.5886 0.323 Uiso 1 1 calc R U . . .
C33 C 0.7788(7) 0.5724(5) 0.8617(6) 0.119(2) Uani 1 1 d . . . . .
H33 H 0.8166 0.5703 0.8185 0.143 Uiso 1 1 calc R U . . .
C34 C 0.4491(17) 0.3082(9) 0.9591(9) 0.098(6) Uani 0.43(2) 1 d D U P A 1
H34 H 0.4386 0.3250 1.0070 0.117 Uiso 0.43(2) 1 calc R U P A 1
C35 C 0.350(4) 0.257(3) 0.934(3) 0.153(7) Uani 0.43(2) 1 d D U P A 1
H35A H 0.2726 0.2721 0.9522 0.230 Uiso 0.43(2) 1 calc R U P A 1
H35B H 0.3675 0.2083 0.9492 0.230 Uiso 0.43(2) 1 calc R U P A 1
H35C H 0.3469 0.2578 0.8840 0.230 Uiso 0.43(2) 1 calc R U P A 1
C36 C 0.5709(19) 0.2706(11) 0.9449(14) 0.116(7) Uani 0.43(2) 1 d D U P A 1
H36A H 0.6362 0.3005 0.9619 0.175 Uiso 0.43(2) 1 calc R U P A 1
H36B H 0.5804 0.2633 0.8958 0.175 Uiso 0.43(2) 1 calc R U P A 1
H36C H 0.5726 0.2243 0.9681 0.175 Uiso 0.43(2) 1 calc R U P A 1
C41 C 0.1171(12) 0.6758(8) 0.6856(7) 0.093(4) Uani 0.565(18) 1 d D U P B 1
H41 H 0.1471 0.6669 0.6384 0.112 Uiso 0.565(18) 1 calc R U P B 1
C42 C -0.011(3) 0.650(3) 0.695(2) 0.148(9) Uani 0.565(18) 1 d D U P B 1
H42A H -0.0333 0.6532 0.7433 0.222 Uiso 0.565(18) 1 calc R U P B 1
H42B H -0.0182 0.6006 0.6798 0.222 Uiso 0.565(18) 1 calc R U P B 1
H42C H -0.0654 0.6802 0.6682 0.222 Uiso 0.565(18) 1 calc R U P B 1
C43 C 0.132(2) 0.7550(9) 0.7073(12) 0.153(7) Uani 0.565(18) 1 d D U P B 1
H43A H 0.0820 0.7647 0.7471 0.230 Uiso 0.565(18) 1 calc R U P B 1
H43B H 0.1083 0.7862 0.6697 0.230 Uiso 0.565(18) 1 calc R U P B 1
H43C H 0.2161 0.7640 0.7188 0.230 Uiso 0.565(18) 1 calc R U P B 1
C34' C 0.4600(12) 0.2902(6) 0.9231(9) 0.102(5) Uani 0.57(2) 1 d D U P A 2
H34' H 0.4989 0.2660 0.8835 0.122 Uiso 0.57(2) 1 calc R U P A 2
C35' C 0.352(3) 0.247(2) 0.9501(19) 0.153(7) Uani 0.57(2) 1 d D . P A 2
H35D H 0.3744 0.1966 0.9548 0.230 Uiso 0.57(2) 1 calc R U P A 2
H35E H 0.2851 0.2510 0.9181 0.230 Uiso 0.57(2) 1 calc R U P A 2
H35F H 0.3275 0.2656 0.9946 0.230 Uiso 0.57(2) 1 calc R U P A 2
C36' C 0.544(3) 0.2926(14) 0.9864(15) 0.207(15) Uani 0.57(2) 1 d D U P A 2
H36D H 0.5124 0.3262 1.0200 0.311 Uiso 0.57(2) 1 calc R U P A 2
H36E H 0.6242 0.3083 0.9722 0.311 Uiso 0.57(2) 1 calc R U P A 2
H36F H 0.5497 0.2450 1.0067 0.311 Uiso 0.57(2) 1 calc R U P A 2
C41' C 0.0973(17) 0.6927(12) 0.7187(12) 0.108(6) Uani 0.435(18) 1 d D U P B 2
H41' H 0.0697 0.7211 0.7588 0.130 Uiso 0.435(18) 1 calc R U P B 2
C42' C -0.004(5) 0.662(4) 0.676(3) 0.148(9) Uani 0.435(18) 1 d D . P B 2
H42D H -0.0809 0.6799 0.6925 0.222 Uiso 0.435(18) 1 calc R U P B 2
H42E H -0.0034 0.6095 0.6793 0.222 Uiso 0.435(18) 1 calc R U P B 2
H42F H 0.0065 0.6757 0.6282 0.222 Uiso 0.435(18) 1 calc R U P B 2
C43' C 0.146(3) 0.7383(17) 0.6596(16) 0.153(7) Uani 0.435(18) 1 d D . P B 2
H43D H 0.2333 0.7350 0.6586 0.230 Uiso 0.435(18) 1 calc R U P B 2
H43E H 0.1222 0.7881 0.6662 0.230 Uiso 0.435(18) 1 calc R U P B 2
H43F H 0.1134 0.7207 0.6165 0.230 Uiso 0.435(18) 1 calc R U P B 2
C37 C 0.0218(6) 0.4425(4) 0.9060(4) 0.1001(17) Uani 1 1 d . . . . .
H37 H -0.0386 0.4604 0.8767 0.120 Uiso 1 1 calc R U . . .
C38 C 0.3924(7) 0.6549(3) 1.0454(3) 0.0964(18) Uani 1 1 d . . . . .
H38 H 0.3944 0.6118 1.0754 0.116 Uiso 1 1 calc R U . . .
C39 C 0.5049(11) 0.6986(7) 1.0572(6) 0.176(5) Uani 1 1 d . . . . .
H39A H 0.5752 0.6685 1.0500 0.264 Uiso 1 1 calc R U . . .
H39B H 0.5051 0.7168 1.1039 0.264 Uiso 1 1 calc R U . . .
H39C H 0.5068 0.7387 1.0252 0.264 Uiso 1 1 calc R U . . .
C40 C 0.2758(10) 0.6966(5) 1.0589(4) 0.132(3) Uani 1 1 d . . . . .
H40A H 0.2730 0.7112 1.1068 0.198 Uiso 1 1 calc R U . . .
H40B H 0.2071 0.6661 1.0487 0.198 Uiso 1 1 calc R U . . .
H40C H 0.2734 0.7390 1.0298 0.198 Uiso 1 1 calc R 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
O1 C29 1.224(13) . ?
O2 C4 1.376(6) . ?
O2 C30 1.448(8) . ?
O3 C33 1.166(11) . ?
O4 C11 1.365(5) . ?
O4 C34' 1.443(10) . ?
O4 C34 1.466(16) . ?
O5 C37 1.193(9) . ?
O6 C18 1.370(5) . ?
O6 C38 1.462(6) . ?
O7 C22 1.368(6) . ?
O7 C41 1.455(11) . ?
O7 C41' 1.488(17) . ?
C1 C2 1.392(9) . ?
C1 C6 1.397(8) . ?
C1 C29 1.412(10) . ?
C2 C3 1.348(8) . ?
C3 C4 1.417(7) . ?
C3 C7 1.519(7) . ?
C4 C5 1.401(7) . ?
C5 C6 1.361(8) . ?
C5 C28 1.525(7) . ?
C7 C10 1.512(8) . ?
C8 C9 1.382(8) . ?
C8 C13 1.394(8) . ?
C8 C33 1.401(9) . ?
C9 C10 1.378(8) . ?
C10 C11 1.412(6) . ?
C11 C12 1.402(6) . ?
C12 C13 1.374(7) . ?
C12 C14 1.523(6) . ?
C14 C17 1.539(5) . ?
C15 C16 1.383(6) . ?
C15 C20 1.388(7) . ?
C15 C37 1.449(8) . ?
C16 C17 1.375(6) . ?
C17 C18 1.401(6) . ?
C18 C19 1.383(6) . ?
C19 C20 1.383(6) . ?
C19 C21 1.530(6) . ?
C21 C23 1.526(6) . ?
C22 C27 1.387(6) . ?
C22 C23 1.406(6) . ?
C23 C24 1.386(7) . ?
C24 C25 1.400(7) . ?
C25 C26 1.368(8) . ?
C26 C27 1.408(8) . ?
C27 C28 1.518(7) . ?
C30 C31 1.464(15) . ?
C30 C32 1.498(16) . ?
C34 C35 1.520(14) . ?
C34 C36 1.528(13) . ?
C41 C42 1.50(2) . ?
C41 C43 1.52(2) . ?
C34' C35' 1.521(13) . ?
C34' C36' 1.531(13) . ?
C41' C42' 1.50(3) . ?
C41' C43' 1.51(2) . ?
C38 C39 1.489(10) . ?
C38 C40 1.513(11) . ?

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
C4 O2 C30 117.4(6) . . ?
C11 O4 C34' 119.8(6) . . ?
C11 O4 C34 117.2(8) . . ?
C18 O6 C38 114.3(4) . . ?
C22 O7 C41 118.0(7) . . ?
C22 O7 C41' 117.9(9) . . ?
C2 C1 C6 118.6(5) . . ?
C2 C1 C29 119.2(7) . . ?
C6 C1 C29 122.2(7) . . ?
C3 C2 C1 122.0(5) . . ?
C2 C3 C4 118.2(5) . . ?
C2 C3 C7 122.2(5) . . ?
C4 C3 C7 119.0(4) . . ?
O2 C4 C5 119.4(4) . . ?
O2 C4 C3 119.6(4) . . ?
C5 C4 C3 120.9(4) . . ?
C6 C5 C4 118.2(5) . . ?
C6 C5 C28 119.6(5) . . ?
C4 C5 C28 121.4(5) . . ?
C5 C6 C1 121.6(5) . . ?
C10 C7 C3 109.4(4) . . ?
C9 C8 C13 119.9(5) . . ?
C9 C8 C33 117.3(6) . . ?
C13 C8 C33 122.6(7) . . ?
C10 C9 C8 121.1(5) . . ?
C9 C10 C11 118.3(5) . . ?
C9 C10 C7 120.2(4) . . ?
C11 C10 C7 121.0(4) . . ?
O4 C11 C12 119.5(4) . . ?
O4 C11 C10 119.6(4) . . ?
C12 C11 C10 120.8(4) . . ?
C13 C12 C11 118.9(4) . . ?
C13 C12 C14 120.7(4) . . ?
C11 C12 C14 120.0(4) . . ?
C12 C13 C8 120.7(5) . . ?
C12 C14 C17 108.3(3) . . ?
C16 C15 C20 119.6(4) . . ?
C16 C15 C37 119.1(5) . . ?
C20 C15 C37 121.3(5) . . ?
C17 C16 C15 120.4(4) . . ?
C16 C17 C18 118.6(4) . . ?
C16 C17 C14 119.9(4) . . ?
C18 C17 C14 120.8(4) . . ?
O6 C18 C19 118.7(4) . . ?
O6 C18 C17 119.6(3) . . ?
C19 C18 C17 121.7(4) . . ?
C18 C19 C20 117.6(4) . . ?
C18 C19 C21 120.7(4) . . ?
C20 C19 C21 121.5(4) . . ?
C19 C20 C15 121.4(4) . . ?
C23 C21 C19 108.5(3) . . ?
O7 C22 C27 119.7(4) . . ?
O7 C22 C23 118.6(4) . . ?
C27 C22 C23 121.6(4) . . ?
C24 C23 C22 118.3(4) . . ?
C24 C23 C21 120.8(4) . . ?
C22 C23 C21 120.5(4) . . ?
C23 C24 C25 120.9(5) . . ?
C26 C25 C24 119.4(5) . . ?
C25 C26 C27 121.6(5) . . ?
C22 C27 C26 117.7(4) . . ?
C22 C27 C28 121.5(5) . . ?
C26 C27 C28 120.4(4) . . ?
C27 C28 C5 106.3(3) . . ?
O1 C29 C1 125.7(9) . . ?
O2 C30 C31 111.9(8) . . ?
O2 C30 C32 104.9(9) . . ?
C31 C30 C32 116.7(10) . . ?
O3 C33 C8 126.1(10) . . ?
O4 C34 C35 94(2) . . ?
O4 C34 C36 110.7(14) . . ?
C35 C34 C36 107(2) . . ?
O7 C41 C42 100.4(18) . . ?
O7 C41 C43 107.7(11) . . ?
C42 C41 C43 112(2) . . ?
O4 C34' C35' 110.8(18) . . ?
O4 C34' C36' 108.4(14) . . ?
C35' C34' C36' 102.5(19) . . ?
O7 C41' C42' 107(3) . . ?
O7 C41' C43' 112.7(17) . . ?
C42' C41' C43' 93(3) . . ?
O5 C37 C15 127.6(7) . . ?
O6 C38 C39 104.8(6) . . ?
O6 C38 C40 111.1(5) . . ?
C39 C38 C40 113.7(7) . . ?

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
C6 C1 C2 C3 -4.2(7) . . . . ?
C29 C1 C2 C3 178.4(6) . . . . ?
C1 C2 C3 C4 -0.1(7) . . . . ?
C1 C2 C3 C7 171.3(4) . . . . ?
C30 O2 C4 C5 -74.6(6) . . . . ?
C30 O2 C4 C3 109.8(6) . . . . ?
C2 C3 C4 O2 -178.4(4) . . . . ?
C7 C3 C4 O2 10.0(5) . . . . ?
C2 C3 C4 C5 6.1(6) . . . . ?
C7 C3 C4 C5 -165.6(4) . . . . ?
O2 C4 C5 C6 176.9(4) . . . . ?
C3 C4 C5 C6 -7.5(6) . . . . ?
O2 C4 C5 C28 -13.2(6) . . . . ?
C3 C4 C5 C28 162.3(4) . . . . ?
C4 C5 C6 C1 3.1(7) . . . . ?
C28 C5 C6 C1 -167.0(4) . . . . ?
C2 C1 C6 C5 2.7(7) . . . . ?
C29 C1 C6 C5 -180.0(6) . . . . ?
C2 C3 C7 C10 -95.5(5) . . . . ?
C4 C3 C7 C10 75.8(5) . . . . ?
C13 C8 C9 C10 -2.4(7) . . . . ?
C33 C8 C9 C10 -178.0(5) . . . . ?
C8 C9 C10 C11 -2.7(7) . . . . ?
C8 C9 C10 C7 168.9(4) . . . . ?
C3 C7 C10 C9 -96.3(5) . . . . ?
C3 C7 C10 C11 75.1(5) . . . . ?
C34' O4 C11 C12 -109.8(9) . . . . ?
C34 O4 C11 C12 -74.6(8) . . . . ?
C34' O4 C11 C10 74.7(9) . . . . ?
C34 O4 C11 C10 109.9(8) . . . . ?
C9 C10 C11 O4 -178.3(4) . . . . ?
C7 C10 C11 O4 10.2(6) . . . . ?
C9 C10 C11 C12 6.2(6) . . . . ?
C7 C10 C11 C12 -165.3(4) . . . . ?
O4 C11 C12 C13 179.9(3) . . . . ?
C10 C11 C12 C13 -4.7(5) . . . . ?
O4 C11 C12 C14 -7.8(5) . . . . ?
C10 C11 C12 C14 167.6(4) . . . . ?
C11 C12 C13 C8 -0.6(6) . . . . ?
C14 C12 C13 C8 -172.8(4) . . . . ?
C9 C8 C13 C12 4.1(7) . . . . ?
C33 C8 C13 C12 179.5(5) . . . . ?
C13 C12 C14 C17 98.0(4) . . . . ?
C11 C12 C14 C17 -74.2(5) . . . . ?
C20 C15 C16 C17 3.4(6) . . . . ?
C37 C15 C16 C17 -178.7(5) . . . . ?
C15 C16 C17 C18 3.6(5) . . . . ?
C15 C16 C17 C14 -166.7(4) . . . . ?
C12 C14 C17 C16 98.9(4) . . . . ?
C12 C14 C17 C18 -71.2(4) . . . . ?
C38 O6 C18 C19 109.0(5) . . . . ?
C38 O6 C18 C17 -74.9(5) . . . . ?
C16 C17 C18 O6 174.3(3) . . . . ?
C14 C17 C18 O6 -15.4(5) . . . . ?
C16 C17 C18 C19 -9.7(5) . . . . ?
C14 C17 C18 C19 160.5(3) . . . . ?
O6 C18 C19 C20 -175.7(3) . . . . ?
C17 C18 C19 C20 8.3(5) . . . . ?
O6 C18 C19 C21 9.6(5) . . . . ?
C17 C18 C19 C21 -166.4(3) . . . . ?
C18 C19 C20 C15 -1.0(6) . . . . ?
C21 C19 C20 C15 173.7(4) . . . . ?
C16 C15 C20 C19 -4.9(6) . . . . ?
C37 C15 C20 C19 177.3(5) . . . . ?
C18 C19 C21 C23 73.6(5) . . . . ?
C20 C19 C21 C23 -100.9(5) . . . . ?
C41 O7 C22 C27 -75.6(8) . . . . ?
C41' O7 C22 C27 -108.7(11) . . . . ?
C41 O7 C22 C23 109.0(8) . . . . ?
C41' O7 C22 C23 75.9(11) . . . . ?
O7 C22 C23 C24 -177.5(4) . . . . ?
C27 C22 C23 C24 7.2(6) . . . . ?
O7 C22 C23 C21 9.4(6) . . . . ?
C27 C22 C23 C21 -165.9(4) . . . . ?
C19 C21 C23 C24 -93.1(5) . . . . ?
C19 C21 C23 C22 79.8(5) . . . . ?
C22 C23 C24 C25 -2.3(6) . . . . ?
C21 C23 C24 C25 170.8(4) . . . . ?
C23 C24 C25 C26 -2.4(7) . . . . ?
C24 C25 C26 C27 2.5(7) . . . . ?
O7 C22 C27 C26 177.6(4) . . . . ?
C23 C22 C27 C26 -7.1(6) . . . . ?
O7 C22 C27 C28 -9.7(6) . . . . ?
C23 C22 C27 C28 165.6(4) . . . . ?
C25 C26 C27 C22 2.1(6) . . . . ?
C25 C26 C27 C28 -170.6(4) . . . . ?
C22 C27 C28 C5 -74.8(5) . . . . ?
C26 C27 C28 C5 97.7(5) . . . . ?
C6 C5 C28 C27 95.6(5) . . . . ?
C4 C5 C28 C27 -74.1(5) . . . . ?
C2 C1 C29 O1 -177.4(10) . . . . ?
C6 C1 C29 O1 5.3(14) . . . . ?
C4 O2 C30 C31 -66.5(12) . . . . ?
C4 O2 C30 C32 166.1(8) . . . . ?
C9 C8 C33 O3 -175.9(8) . . . . ?
C13 C8 C33 O3 8.6(11) . . . . ?
C11 O4 C34 C35 -164(2) . . . . ?
C34' O4 C34 C35 -61(3) . . . . ?
C11 O4 C34 C36 -54.5(17) . . . . ?
C34' O4 C34 C36 48.7(19) . . . . ?
C22 O7 C41 C42 -171(2) . . . . ?
C41' O7 C41 C42 -73(3) . . . . ?
C22 O7 C41 C43 -53.6(16) . . . . ?
C41' O7 C41 C43 44(2) . . . . ?
C11 O4 C34' C35' 165.6(17) . . . . ?
C34 O4 C34' C35' 72(3) . . . . ?
C11 O4 C34' C36' 54(2) . . . . ?
C34 O4 C34' C36' -40(2) . . . . ?
C22 O7 C41' C42' 155(3) . . . . ?
C41 O7 C41' C42' 57(3) . . . . ?
C22 O7 C41' C43' 54(3) . . . . ?
C41 O7 C41' C43' -44(3) . . . . ?
C16 C15 C37 O5 4.3(11) . . . . ?
C20 C15 C37 O5 -177.9(8) . . . . ?
C18 O6 C38 C39 173.7(7) . . . . ?
C18 O6 C38 C40 -63.1(6) . . . . ?

_refine_diff_density_max         0.942
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.072

_shelxl_version_number           2013-2


# start Validation Reply Form
_vrf_PLAT097_20                  
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       0.94 eA-3  
RESPONSE: This alert was caused by major disorder in the isopropyl substituents.
;

# end Validation Reply Form
####################################################################### 
# 
# 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_18
_database_code_depnum_ccdc_archive 'CCDC 1907755'
loop_
_audit_author_name
_audit_author_address
'Wang Wei'
; Hubei Engineering University
China
;
_audit_update_record             
;
2019-10-24 deposited with the CCDC.	2019-10-25 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            'C44 H48 O8'
_chemical_formula_weight         704.82
_chemical_absolute_configuration?? ad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           81
_space_group_name_H-M_alt        'P -4'
_space_group_name_Hall           'P -4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'

_cell_length_a                   18.4376(7)
_cell_length_b                   18.4376(7)
_cell_length_c                   11.2852(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3836.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9776
_cell_measurement_theta_min      4.00
_cell_measurement_theta_max      53.84

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_F_000             1504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.430
_shelx_estimated_absorpt_T_min   0.893
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5432
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32332
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.085
_diffrn_reflns_theta_max         53.878
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7000
_reflns_number_gt                6692
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.885
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    0.992

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1290P)²+3.9727P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2853 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.19(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7000
_refine_ls_number_parameters     499
_refine_ls_number_restraints     112
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0736
_refine_ls_wR_factor_ref         0.2331
_refine_ls_wR_factor_gt          0.2311
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_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
O1A O 0.3617(3) 0.5412(3) 0.5556(4) 0.0650(13) Uani 1 1 d . . . . .
O1B O 0.5272(3) 0.8706(3) 0.9920(4) 0.0621(13) Uani 1 1 d . . . . .
O1C O 0.6470(3) 1.0398(3) 0.1082(4) 0.0570(12) Uani 1 1 d . . . . .
O1D O 0.8600(3) 0.9376(3) 0.4370(4) 0.0679(15) Uani 1 1 d . . . . .
O2A O 0.3752(2) 0.6011(2) 1.1123(4) 0.0391(9) Uani 1 1 d . . . . .
O2B O 0.6034(2) 0.8781(2) 0.4411(3) 0.0380(8) Uani 1 1 d . . . . .
O2C O 0.6197(2) 1.0967(2) 0.6645(3) 0.0376(9) Uani 1 1 d . . . . .
O2D O 0.9122(2) 0.8838(2) -0.1159(3) 0.0375(9) Uani 1 1 d . . . . .
C1A C 0.4003(4) 0.5785(4) 0.6171(6) 0.0542(16) Uani 1 1 d . . . . .
H1A H 0.436111 0.607310 0.578985 0.065 Uiso 1 1 calc R U . . .
C1B C 0.5710(4) 0.9047(4) 0.9332(6) 0.0482(14) Uani 1 1 d . . . . .
H1B H 0.601860 0.937743 0.973759 0.058 Uiso 1 1 calc R U . . .
C1C C 0.6074(3) 1.0792(4) 0.1683(5) 0.0453(14) Uani 1 1 d . . . . .
H1C H 0.573744 1.109793 0.128658 0.054 Uiso 1 1 calc R U . . .
C1D C 0.9047(4) 0.9016(4) 0.3816(6) 0.0520(16) Uani 1 1 d . . . . .
H1D H 0.941225 0.876807 0.424847 0.062 Uiso 1 1 calc R U . . .
C2A C 0.3954(3) 0.5823(3) 0.7484(6) 0.0421(13) Uani 1 1 d . . . . .
C2B C 0.5795(3) 0.8984(3) 0.8044(5) 0.0353(11) Uani 1 1 d . . . . .
C2C C 0.6098(3) 1.0809(3) 0.2984(5) 0.0356(11) Uani 1 1 d . . . . .
C2D C 0.9045(3) 0.8950(3) 0.2508(5) 0.0394(12) Uani 1 1 d . . . . .
C3A C 0.4364(3) 0.6330(3) 0.8081(6) 0.0411(13) Uani 1 1 d . . . . .
H3A H 0.468485 0.663506 0.765037 0.049 Uiso 1 1 calc R U . . .
C3B C 0.6320(3) 0.9373(3) 0.7450(5) 0.0364(12) Uani 1 1 d . . . . .
H3B H 0.663039 0.968494 0.788842 0.044 Uiso 1 1 calc R U . . .
C3C C 0.5665(3) 1.1324(3) 0.3578(5) 0.0344(11) Uani 1 1 d . . . . .
H3C H 0.535168 1.163190 0.313713 0.041 Uiso 1 1 calc R U . . .
C3D C 0.8542(3) 0.9312(3) 0.1832(5) 0.0364(12) Uani 1 1 d . . . . .
H3D H 0.816674 0.957739 0.221227 0.044 Uiso 1 1 calc R U . . .
C4A C 0.3526(3) 0.5334(3) 0.8104(6) 0.0422(13) Uani 1 1 d . . . . .
H4A H 0.326826 0.496914 0.768475 0.051 Uiso 1 1 calc R U . . .
C4B C 0.5307(3) 0.8556(3) 0.7382(5) 0.0360(11) Uani 1 1 d . . . . .
H4B H 0.492751 0.830686 0.778010 0.043 Uiso 1 1 calc R U . . .
C4C C 0.6521(3) 1.0340(3) 0.3627(5) 0.0311(10) Uani 1 1 d . . . . .
H4C H 0.680112 0.998547 0.322193 0.037 Uiso 1 1 calc R U . . .
C4D C 0.9583(3) 0.8542(3) 0.1943(5) 0.0354(11) Uani 1 1 d . . . . .
H4D H 0.993615 0.829776 0.240910 0.042 Uiso 1 1 calc R U . . .
C5A C 0.4316(3) 0.6401(3) 0.9325(6) 0.0399(13) Uani 1 1 d . . . . .
C5B C 0.6411(3) 0.9323(3) 0.6226(5) 0.0310(11) Uani 1 1 d . . . . .
C5C C 0.5693(3) 1.1385(3) 0.4814(5) 0.0305(10) Uani 1 1 d . . . . .
C5D C 0.8573(3) 0.9297(3) 0.0618(5) 0.0337(11) Uani 1 1 d . . . . .
C6A C 0.3471(3) 0.5370(3) 0.9318(5) 0.0369(12) Uani 1 1 d . . . . .
C6B C 0.5370(3) 0.8493(3) 0.6177(5) 0.0313(11) Uani 1 1 d . . . . .
C6C C 0.6550(3) 1.0371(3) 0.4867(5) 0.0320(11) Uani 1 1 d . . . . .
C6D C 0.9615(3) 0.8486(3) 0.0722(5) 0.0326(11) Uani 1 1 d . . . . .
C7A C 0.4778(3) 0.6927(3) 0.9987(6) 0.0428(13) Uani 1 1 d . . . . .
H7AA H 0.447305 0.720997 1.054073 0.051 Uiso 1 1 calc R U . . .
H7AB H 0.500529 0.726936 0.942217 0.051 Uiso 1 1 calc R U . . .
C7B C 0.4802(3) 0.8089(3) 0.5458(5) 0.0347(11) Uani 1 1 d . . . . .
H7BA H 0.504545 0.777008 0.487481 0.042 Uiso 1 1 calc R U . . .
H7BB H 0.450955 0.777906 0.599246 0.042 Uiso 1 1 calc R U . . .
C7C C 0.6951(3) 0.9807(3) 0.5573(5) 0.0354(11) Uani 1 1 d . . . . .
H7CA H 0.727546 1.004690 0.615136 0.042 Uiso 1 1 calc R U . . .
H7CB H 0.725258 0.950820 0.503629 0.042 Uiso 1 1 calc R U . . .
C7D C 0.8070(3) 0.9778(3) -0.0122(5) 0.0359(12) Uani 1 1 d . . . . .
H7DA H 0.782641 0.947823 -0.073228 0.043 Uiso 1 1 calc R U . . .
H7DB H 0.769102 0.998769 0.039586 0.043 Uiso 1 1 calc R U . . .
C8A C 0.3839(3) 0.5932(3) 0.9909(6) 0.0374(12) Uani 1 1 d . . . . .
C8B C 0.5946(3) 0.8866(3) 0.5606(5) 0.0327(11) Uani 1 1 d . . . . .
C8C C 0.6157(3) 1.0920(3) 0.5427(4) 0.0275(10) Uani 1 1 d . . . . .
C8D C 0.9084(3) 0.8854(3) 0.0057(5) 0.0323(11) Uani 1 1 d . . . . .
C9A C 0.3099(3) 0.6413(4) 1.1420(6) 0.0491(15) Uani 1 1 d . . . . .
H9AA H 0.267515 0.619120 1.102252 0.059 Uiso 1 1 calc R U . . .
H9AB H 0.314475 0.692026 1.114099 0.059 Uiso 1 1 calc R U . . .
C9B C 0.6411(15) 0.8096(17) 0.4100(19) 0.053(4) Uani 0.543(15) 1 d D U P A 1
H9BA H 0.691644 0.811959 0.439443 0.064 Uiso 0.543(15) 1 calc R U P A 1
H9BB H 0.616730 0.768815 0.450881 0.064 Uiso 0.543(15) 1 calc R U P A 1
C9E C 0.6536(18) 0.819(2) 0.416(2) 0.056(4) Uani 0.457(15) 1 d D U P A 2
H9A H 0.690088 0.816483 0.480650 0.067 Uiso 0.457(15) 1 calc R U P A 2
H9B H 0.626164 0.772391 0.417923 0.067 Uiso 0.457(15) 1 calc R U P A 2
C9C C 0.6712(4) 1.1465(4) 0.7092(6) 0.0500(15) Uani 1 1 d . . . . .
H9CA H 0.658617 1.196404 0.684081 0.060 Uiso 1 1 calc R U . . .
H9CB H 0.720088 1.134735 0.678608 0.060 Uiso 1 1 calc R U . . .
C9D C 0.8685(4) 0.8296(3) -0.1731(6) 0.0461(14) Uani 1 1 d . . . . .
H9DA H 0.817250 0.834931 -0.148330 0.055 Uiso 1 1 calc R U . . .
H9DB H 0.885243 0.780634 -0.149554 0.055 Uiso 1 1 calc R U . . .
C10A C 0.2990(4) 0.6402(4) 1.2768(7) 0.0597(18) Uani 1 1 d . . . . .
H10A H 0.250735 0.660955 1.294744 0.072 Uiso 1 1 calc R U . . .
H10B H 0.298603 0.589006 1.303460 0.072 Uiso 1 1 calc R U . . .
C10B C 0.6422(8) 0.7953(7) 0.2861(12) 0.058(3) Uani 0.543(15) 1 d D U P A 1
H10C H 0.592480 0.780197 0.264284 0.070 Uiso 0.543(15) 1 calc R U P A 1
H10D H 0.673588 0.752262 0.274849 0.070 Uiso 0.543(15) 1 calc R U P A 1
C10E C 0.6904(8) 0.8237(9) 0.3068(13) 0.054(3) Uani 0.457(15) 1 d D U P A 2
H10E H 0.714265 0.776976 0.287922 0.064 Uiso 0.457(15) 1 calc R U P A 2
H10F H 0.728031 0.861838 0.310844 0.064 Uiso 0.457(15) 1 calc R U P A 2
C10C C 0.6701(5) 1.1410(4) 0.8451(7) 0.068(2) Uani 1 1 d . . . . .
H10G H 0.619325 1.144911 0.872803 0.081 Uiso 1 1 calc R U . . .
H10H H 0.688346 1.092518 0.868497 0.081 Uiso 1 1 calc R U . . .
C10I C 0.8743(4) 0.8380(4) -0.3042(6) 0.0523(16) Uani 1 1 d . . . . .
H10J H 0.924487 0.826326 -0.329069 0.063 Uiso 1 1 calc R U . . .
H10K H 0.864761 0.889230 -0.325379 0.063 Uiso 1 1 calc R U . . .
C11A C 0.3549(4) 0.6806(5) 1.3475(7) 0.0648(19) Uani 1 1 d . . . . .
H11A H 0.338169 0.685612 1.429555 0.097 Uiso 1 1 calc R U . . .
H11B H 0.362273 0.728759 1.312981 0.097 Uiso 1 1 calc R U . . .
H11C H 0.400747 0.653673 1.346287 0.097 Uiso 1 1 calc R U . . .
C11B C 0.6652(10) 0.8492(10) 0.1958(14) 0.053(4) Uani 0.543(15) 1 d D U P A 1
H11D H 0.650952 0.897009 0.225853 0.080 Uiso 0.543(15) 1 d R U P A 1
H11E H 0.640721 0.840022 0.120206 0.080 Uiso 0.543(15) 1 d R U P A 1
H11F H 0.717859 0.848049 0.183882 0.080 Uiso 0.543(15) 1 d R U P A 1
C11E C 0.6352(13) 0.8422(16) 0.212(2) 0.072(6) Uani 0.457(15) 1 d D U P A 2
H11G H 0.632652 0.798535 0.162653 0.108 Uiso 0.457(15) 1 d R U P A 2
H11H H 0.663472 0.879518 0.170937 0.108 Uiso 0.457(15) 1 d R U P A 2
H11I H 0.586062 0.860317 0.226894 0.108 Uiso 0.457(15) 1 d R U P A 2
C11C C 0.7137(4) 1.1965(4) 0.9048(7) 0.064(2) Uani 1 1 d . . . . .
H11J H 0.710544 1.189723 0.990733 0.097 Uiso 0.5 1 calc R U P . .
H11K H 0.764367 1.192240 0.879557 0.097 Uiso 0.5 1 calc R U P . .
H11L H 0.695264 1.244696 0.883869 0.097 Uiso 0.5 1 calc R U P . .
H11M H 0.736240 1.228050 0.845373 0.097 Uiso 0.5 1 calc R U P . .
H11N H 0.682417 1.225532 0.956549 0.097 Uiso 0.5 1 calc R U P . .
H11O H 0.751520 1.173077 0.952237 0.097 Uiso 0.5 1 calc R U P . .
C11D C 0.8219(4) 0.7897(4) -0.3713(7) 0.0558(17) Uani 1 1 d . . . . .
H11P H 0.828207 0.797067 -0.456652 0.084 Uiso 1 1 calc R U . . .
H11Q H 0.772036 0.801967 -0.348839 0.084 Uiso 1 1 calc R U . . .
H11R H 0.831564 0.738823 -0.351654 0.084 Uiso 1 1 calc R 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
O1A C1A 1.209(9) . ?
O1B C1B 1.220(8) . ?
O1C C1C 1.234(8) . ?
O1D C1D 1.228(8) . ?
O2A C8A 1.388(8) . ?
O2A C9A 1.452(7) . ?
O2B C8B 1.368(6) . ?
O2B C9E 1.46(4) . ?
O2B C9B 1.48(3) . ?
O2C C8C 1.380(6) . ?
O2C C9C 1.413(7) . ?
O2D C8D 1.375(7) . ?
O2D C9D 1.437(7) . ?
C1A C2A 1.487(9) . ?
C1A H1A 0.9500 . ?
C1B C2B 1.467(8) . ?
C1B H1B 0.9500 . ?
C1C C2C 1.469(8) . ?
C1C H1C 0.9500 . ?
C1D C2D 1.481(9) . ?
C1D H1D 0.9500 . ?
C2A C3A 1.378(9) . ?
C2A C4A 1.387(9) . ?
C2B C3B 1.380(8) . ?
C2B C4B 1.410(8) . ?
C2C C4C 1.373(8) . ?
C2C C3C 1.411(8) . ?
C2D C3D 1.373(8) . ?
C2D C4D 1.400(8) . ?
C3A C5A 1.412(9) . ?
C3A H3A 0.9500 . ?
C3B C5B 1.394(8) . ?
C3B H3B 0.9500 . ?
C3C C5C 1.400(8) . ?
C3C H3C 0.9500 . ?
C3D C5D 1.372(8) . ?
C3D H3D 0.9500 . ?
C4A C6A 1.375(9) . ?
C4A H4A 0.9500 . ?
C4B C6B 1.370(8) . ?
C4B H4B 0.9500 . ?
C4C C6C 1.402(7) . ?
C4C H4C 0.9500 . ?
C4D C6D 1.383(8) . ?
C4D H4D 0.9500 . ?
C5A C8A 1.398(8) . ?
C5A C7A 1.491(9) . ?
C5B C8B 1.392(8) . ?
C5B C7C 1.526(7) . ?
C5C C8C 1.396(7) . ?
C5C C7B 1.517(7) 2_675 ?
C5D C8D 1.399(7) . ?
C5D C7D 1.530(7) . ?
C6A C8A 1.407(8) . ?
C6A C7A 1.531(8) 4_657 ?
C6B C8B 1.420(7) . ?
C6B C7B 1.520(7) . ?
C6C C8C 1.396(7) . ?
C6C C7C 1.504(7) . ?
C6D C8D 1.407(8) . ?
C6D C7D 1.516(7) 4_755 ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C7C H7CA 0.9900 . ?
C7C H7CB 0.9900 . ?
C7D H7DA 0.9900 . ?
C7D H7DB 0.9900 . ?
C9A C10A 1.535(10) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9B C10B 1.42(2) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C9E C10E 1.41(2) . ?
C9E H9A 0.9900 . ?
C9E H9B 0.9900 . ?
C9C C10C 1.537(10) . ?
C9C H9CA 0.9900 . ?
C9C H9CB 0.9900 . ?
C9D C10I 1.492(9) . ?
C9D H9DA 0.9900 . ?
C9D H9DB 0.9900 . ?
C10A C11A 1.502(11) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C10B C11B 1.485(18) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C10E C11E 1.52(2) . ?
C10E H10E 0.9900 . ?
C10E H10F 0.9900 . ?
C10C C11C 1.465(11) . ?
C10C H10G 0.9900 . ?
C10C H10H 0.9900 . ?
C10I C11D 1.517(9) . ?
C10I H10J 0.9900 . ?
C10I H10K 0.9900 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C11E H11G 0.9800 . ?
C11E H11H 0.9800 . ?
C11E H11I 0.9800 . ?
C11C H11J 0.9800 . ?
C11C H11K 0.9800 . ?
C11C H11L 0.9800 . ?
C11C H11M 0.9800 . ?
C11C H11N 0.9800 . ?
C11C H11O 0.9800 . ?
C11D H11P 0.9800 . ?
C11D H11Q 0.9800 . ?
C11D H11R 0.9800 . ?

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
C8A O2A C9A 112.2(4) . . ?
C8B O2B C9E 110.4(12) . . ?
C8B O2B C9B 112.7(10) . . ?
C8C O2C C9C 115.6(4) . . ?
C8D O2D C9D 115.8(4) . . ?
O1A C1A C2A 124.3(6) . . ?
O1A C1A H1A 117.9 . . ?
C2A C1A H1A 117.9 . . ?
O1B C1B C2B 124.6(6) . . ?
O1B C1B H1B 117.7 . . ?
C2B C1B H1B 117.7 . . ?
O1C C1C C2C 122.9(6) . . ?
O1C C1C H1C 118.5 . . ?
C2C C1C H1C 118.5 . . ?
O1D C1D C2D 123.4(6) . . ?
O1D C1D H1D 118.3 . . ?
C2D C1D H1D 118.3 . . ?
C3A C2A C4A 120.4(6) . . ?
C3A C2A C1A 119.1(6) . . ?
C4A C2A C1A 120.5(6) . . ?
C3B C2B C4B 118.8(5) . . ?
C3B C2B C1B 121.0(5) . . ?
C4B C2B C1B 120.1(5) . . ?
C4C C2C C3C 119.7(5) . . ?
C4C C2C C1C 122.1(5) . . ?
C3C C2C C1C 118.2(5) . . ?
C3D C2D C4D 119.1(5) . . ?
C3D C2D C1D 121.0(5) . . ?
C4D C2D C1D 119.8(5) . . ?
C2A C3A C5A 120.9(5) . . ?
C2A C3A H3A 119.5 . . ?
C5A C3A H3A 119.5 . . ?
C2B C3B C5B 122.1(5) . . ?
C2B C3B H3B 118.9 . . ?
C5B C3B H3B 118.9 . . ?
C5C C3C C2C 120.4(5) . . ?
C5C C3C H3C 119.8 . . ?
C2C C3C H3C 119.8 . . ?
C5D C3D C2D 121.2(5) . . ?
C5D C3D H3D 119.4 . . ?
C2D C3D H3D 119.4 . . ?
C6A C4A C2A 120.9(6) . . ?
C6A C4A H4A 119.6 . . ?
C2A C4A H4A 119.6 . . ?
C6B C4B C2B 121.3(5) . . ?
C6B C4B H4B 119.4 . . ?
C2B C4B H4B 119.4 . . ?
C2C C4C C6C 121.6(5) . . ?
C2C C4C H4C 119.2 . . ?
C6C C4C H4C 119.2 . . ?
C6D C4D C2D 121.6(5) . . ?
C6D C4D H4D 119.2 . . ?
C2D C4D H4D 119.2 . . ?
C8A C5A C3A 116.8(5) . . ?
C8A C5A C7A 121.7(6) . . ?
C3A C5A C7A 121.5(5) . . ?
C8B C5B C3B 117.6(5) . . ?
C8B C5B C7C 120.9(5) . . ?
C3B C5B C7C 121.2(5) . . ?
C8C C5C C3C 117.8(5) . . ?
C8C C5C C7B 121.6(5) . 2_675 ?
C3C C5C C7B 120.4(5) . 2_675 ?
C3D C5D C8D 119.4(5) . . ?
C3D C5D C7D 120.6(5) . . ?
C8D C5D C7D 120.0(5) . . ?
C4A C6A C8A 118.1(5) . . ?
C4A C6A C7A 120.8(5) . 4_657 ?
C8A C6A C7A 120.9(5) . 4_657 ?
C4B C6B C8B 118.2(5) . . ?
C4B C6B C7B 120.9(5) . . ?
C8B C6B C7B 120.7(5) . . ?
C8C C6C C4C 117.5(5) . . ?
C8C C6C C7C 121.1(5) . . ?
C4C C6C C7C 121.3(5) . . ?
C4D C6D C8D 117.7(5) . . ?
C4D C6D C7D 120.9(5) . 4_755 ?
C8D C6D C7D 121.3(5) . 4_755 ?
C5A C7A C6A 110.7(4) . 3_567 ?
C5A C7A H7AA 109.5 . . ?
C6A C7A H7AA 109.5 3_567 . ?
C5A C7A H7AB 109.5 . . ?
C6A C7A H7AB 109.5 3_567 . ?
H7AA C7A H7AB 108.1 . . ?
C5C C7B C6B 110.9(4) 2_675 . ?
C5C C7B H7BA 109.5 2_675 . ?
C6B C7B H7BA 109.5 . . ?
C5C C7B H7BB 109.5 2_675 . ?
C6B C7B H7BB 109.5 . . ?
H7BA C7B H7BB 108.0 . . ?
C6C C7C C5B 109.9(4) . . ?
C6C C7C H7CA 109.7 . . ?
C5B C7C H7CA 109.7 . . ?
C6C C7C H7CB 109.7 . . ?
C5B C7C H7CB 109.7 . . ?
H7CA C7C H7CB 108.2 . . ?
C6D C7D C5D 111.4(4) 3_575 . ?
C6D C7D H7DA 109.4 3_575 . ?
C5D C7D H7DA 109.4 . . ?
C6D C7D H7DB 109.4 3_575 . ?
C5D C7D H7DB 109.4 . . ?
H7DA C7D H7DB 108.0 . . ?
O2A C8A C5A 118.3(5) . . ?
O2A C8A C6A 119.2(5) . . ?
C5A C8A C6A 122.4(6) . . ?
O2B C8B C5B 119.5(5) . . ?
O2B C8B C6B 118.7(5) . . ?
C5B C8B C6B 121.8(5) . . ?
O2C C8C C5C 119.2(5) . . ?
O2C C8C C6C 117.9(4) . . ?
C5C C8C C6C 122.7(5) . . ?
O2D C8D C5D 119.9(5) . . ?
O2D C8D C6D 119.1(5) . . ?
C5D C8D C6D 120.6(5) . . ?
O2A C9A C10A 109.3(5) . . ?
O2A C9A H9AA 109.8 . . ?
C10A C9A H9AA 109.8 . . ?
O2A C9A H9AB 109.8 . . ?
C10A C9A H9AB 109.8 . . ?
H9AA C9A H9AB 108.3 . . ?
C10B C9B O2B 113(2) . . ?
C10B C9B H9BA 108.9 . . ?
O2B C9B H9BA 108.9 . . ?
C10B C9B H9BB 108.9 . . ?
O2B C9B H9BB 108.9 . . ?
H9BA C9B H9BB 107.7 . . ?
C10E C9E O2B 115(3) . . ?
C10E C9E H9A 108.6 . . ?
O2B C9E H9A 108.6 . . ?
C10E C9E H9B 108.6 . . ?
O2B C9E H9B 108.6 . . ?
H9A C9E H9B 107.5 . . ?
O2C C9C C10C 107.7(6) . . ?
O2C C9C H9CA 110.2 . . ?
C10C C9C H9CA 110.2 . . ?
O2C C9C H9CB 110.2 . . ?
C10C C9C H9CB 110.2 . . ?
H9CA C9C H9CB 108.5 . . ?
O2D C9D C10I 109.4(5) . . ?
O2D C9D H9DA 109.8 . . ?
C10I C9D H9DA 109.8 . . ?
O2D C9D H9DB 109.8 . . ?
C10I C9D H9DB 109.8 . . ?
H9DA C9D H9DB 108.2 . . ?
C11A C10A C9A 115.5(7) . . ?
C11A C10A H10A 108.4 . . ?
C9A C10A H10A 108.4 . . ?
C11A C10A H10B 108.4 . . ?
C9A C10A H10B 108.4 . . ?
H10A C10A H10B 107.5 . . ?
C9B C10B C11B 123.7(16) . . ?
C9B C10B H10C 106.4 . . ?
C11B C10B H10C 106.4 . . ?
C9B C10B H10D 106.4 . . ?
C11B C10B H10D 106.4 . . ?
H10C C10B H10D 106.5 . . ?
C9E C10E C11E 108(2) . . ?
C9E C10E H10E 110.1 . . ?
C11E C10E H10E 110.1 . . ?
C9E C10E H10F 110.1 . . ?
C11E C10E H10F 110.1 . . ?
H10E C10E H10F 108.4 . . ?
C11C C10C C9C 113.9(7) . . ?
C11C C10C H10G 108.8 . . ?
C9C C10C H10G 108.8 . . ?
C11C C10C H10H 108.8 . . ?
C9C C10C H10H 108.8 . . ?
H10G C10C H10H 107.7 . . ?
C9D C10I C11D 112.8(6) . . ?
C9D C10I H10J 109.0 . . ?
C11D C10I H10J 109.0 . . ?
C9D C10I H10K 109.0 . . ?
C11D C10I H10K 109.0 . . ?
H10J C10I H10K 107.8 . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C10B C11B H11D 106.7 . . ?
C10B C11B H11E 110.5 . . ?
H11D C11B H11E 109.5 . . ?
C10B C11B H11F 111.2 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C10E C11E H11G 104.4 . . ?
C10E C11E H11H 97.8 . . ?
H11G C11E H11H 109.5 . . ?
C10E C11E H11I 125.2 . . ?
H11G C11E H11I 109.5 . . ?
H11H C11E H11I 109.5 . . ?
C10C C11C H11J 109.5 . . ?
C10C C11C H11K 109.5 . . ?
H11J C11C H11K 109.5 . . ?
C10C C11C H11L 109.5 . . ?
H11J C11C H11L 109.5 . . ?
H11K C11C H11L 109.5 . . ?
H11M C11C H11N 109.5 . . ?
H11M C11C H11O 109.5 . . ?
H11N C11C H11O 109.5 . . ?
C10I C11D H11P 109.5 . . ?
C10I C11D H11Q 109.5 . . ?
H11P C11D H11Q 109.5 . . ?
C10I C11D H11R 109.5 . . ?
H11P C11D H11R 109.5 . . ?
H11Q C11D H11R 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1A C1A C2A C3A -172.5(6) . . . . ?
O1A C1A C2A C4A 10.4(11) . . . . ?
O1B C1B C2B C3B -177.9(6) . . . . ?
O1B C1B C2B C4B 6.1(10) . . . . ?
O1C C1C C2C C4C -5.8(10) . . . . ?
O1C C1C C2C C3C 174.7(6) . . . . ?
O1D C1D C2D C3D 1.8(10) . . . . ?
O1D C1D C2D C4D 178.6(6) . . . . ?
C4A C2A C3A C5A -5.2(8) . . . . ?
C1A C2A C3A C5A 177.8(5) . . . . ?
C4B C2B C3B C5B -3.8(8) . . . . ?
C1B C2B C3B C5B -179.9(5) . . . . ?
C4C C2C C3C C5C 3.4(8) . . . . ?
C1C C2C C3C C5C -177.1(5) . . . . ?
C4D C2D C3D C5D -1.9(8) . . . . ?
C1D C2D C3D C5D 174.9(5) . . . . ?
C3A C2A C4A C6A 3.8(9) . . . . ?
C1A C2A C4A C6A -179.3(5) . . . . ?
C3B C2B C4B C6B 3.3(8) . . . . ?
C1B C2B C4B C6B 179.4(5) . . . . ?
C3C C2C C4C C6C -1.8(8) . . . . ?
C1C C2C C4C C6C 178.8(5) . . . . ?
C3D C2D C4D C6D -1.0(8) . . . . ?
C1D C2D C4D C6D -177.8(5) . . . . ?
C2A C3A C5A C8A 0.6(8) . . . . ?
C2A C3A C5A C7A 177.6(5) . . . . ?
C2B C3B C5B C8B 0.5(7) . . . . ?
C2B C3B C5B C7C 174.6(5) . . . . ?
C2C C3C C5C C8C -0.4(8) . . . . ?
C2C C3C C5C C7B -176.8(5) . . . 2_675 ?
C2D C3D C5D C8D 5.8(8) . . . . ?
C2D C3D C5D C7D -172.3(5) . . . . ?
C2A C4A C6A C8A 2.2(8) . . . . ?
C2A C4A C6A C7A -172.7(5) . . . 4_657 ?
C2B C4B C6B C8B 0.5(7) . . . . ?
C2B C4B C6B C7B -174.2(5) . . . . ?
C2C C4C C6C C8C -2.8(7) . . . . ?
C2C C4C C6C C7C 173.4(5) . . . . ?
C2D C4D C6D C8D 0.0(8) . . . . ?
C2D C4D C6D C7D 177.2(5) . . . 4_755 ?
C8A C5A C7A C6A 69.7(7) . . . 3_567 ?
C3A C5A C7A C6A -107.1(6) . . . 3_567 ?
C4B C6B C7B C5C 103.5(6) . . . 2_675 ?
C8B C6B C7B C5C -71.1(6) . . . 2_675 ?
C8C C6C C7C C5B 67.4(6) . . . . ?
C4C C6C C7C C5B -108.6(5) . . . . ?
C8B C5B C7C C6C 66.3(6) . . . . ?
C3B C5B C7C C6C -107.6(6) . . . . ?
C3D C5D C7D C6D 109.4(6) . . . 3_575 ?
C8D C5D C7D C6D -68.7(6) . . . 3_575 ?
C9A O2A C8A C5A 99.5(6) . . . . ?
C9A O2A C8A C6A -82.9(6) . . . . ?
C3A C5A C8A O2A -176.9(5) . . . . ?
C7A C5A C8A O2A 6.1(7) . . . . ?
C3A C5A C8A C6A 5.6(8) . . . . ?
C7A C5A C8A C6A -171.4(5) . . . . ?
C4A C6A C8A O2A 175.5(5) . . . . ?
C7A C6A C8A O2A -9.6(7) 4_657 . . . ?
C4A C6A C8A C5A -7.0(8) . . . . ?
C7A C6A C8A C5A 167.9(5) 4_657 . . . ?
C9E O2B C8B C5B 89.2(14) . . . . ?
C9B O2B C8B C5B 101.2(12) . . . . ?
C9E O2B C8B C6B -91.9(14) . . . . ?
C9B O2B C8B C6B -79.9(12) . . . . ?
C3B C5B C8B O2B -177.6(4) . . . . ?
C7C C5B C8B O2B 8.2(7) . . . . ?
C3B C5B C8B C6B 3.6(7) . . . . ?
C7C C5B C8B C6B -170.6(4) . . . . ?
C4B C6B C8B O2B 177.1(4) . . . . ?
C7B C6B C8B O2B -8.2(7) . . . . ?
C4B C6B C8B C5B -4.0(7) . . . . ?
C7B C6B C8B C5B 170.7(4) . . . . ?
C9C O2C C8C C5C -88.4(6) . . . . ?
C9C O2C C8C C6C 95.8(6) . . . . ?
C3C C5C C8C O2C 180.0(4) . . . . ?
C7B C5C C8C O2C -3.7(7) 2_675 . . . ?
C3C C5C C8C C6C -4.5(7) . . . . ?
C7B C5C C8C C6C 171.9(5) 2_675 . . . ?
C4C C6C C8C O2C -178.3(4) . . . . ?
C7C C6C C8C O2C 5.5(7) . . . . ?
C4C C6C C8C C5C 6.0(7) . . . . ?
C7C C6C C8C C5C -170.1(5) . . . . ?
C9D O2D C8D C5D -91.1(6) . . . . ?
C9D O2D C8D C6D 95.9(6) . . . . ?
C3D C5D C8D O2D -179.7(5) . . . . ?
C7D C5D C8D O2D -1.6(7) . . . . ?
C3D C5D C8D C6D -6.8(7) . . . . ?
C7D C5D C8D C6D 171.3(5) . . . . ?
C4D C6D C8D O2D 176.8(4) . . . . ?
C7D C6D C8D O2D -0.3(7) 4_755 . . . ?
C4D C6D C8D C5D 3.9(7) . . . . ?
C7D C6D C8D C5D -173.2(5) 4_755 . . . ?
C8A O2A C9A C10A 173.4(5) . . . . ?
C8B O2B C9B C10B 172.2(13) . . . . ?
C8B O2B C9E C10E -154.2(19) . . . . ?
C8C O2C C9C C10C -177.1(5) . . . . ?
C8D O2D C9D C10I 176.1(5) . . . . ?
O2A C9A C10A C11A 66.9(8) . . . . ?
O2B C9B C10B C11B 50(3) . . . . ?
O2B C9E C10E C11E -47(3) . . . . ?
O2C C9C C10C C11C -172.1(6) . . . . ?
O2D C9D C10I C11D -172.1(5) . . . . ?

_refine_diff_density_max         0.461
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_19
_database_code_depnum_ccdc_archive 'CCDC 1907756'
loop_
_audit_author_name
_audit_author_address
'Wang Wei'
;Hubei Engineering University
China
;
_audit_update_record             
;
2019-10-03 deposited with the CCDC.	2019-10-25 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            'C42 H48 O6'
_chemical_formula_weight         648.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'

_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, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   16.135(3)
_cell_length_b                   11.499(4)
_cell_length_c                   19.456(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3609.7(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    3730
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      21.51

_exptl_crystal_description       plane
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.078
_shelx_estimated_absorpt_T_min   0.991
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11951
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.175
_diffrn_reflns_theta_max         29.782
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4772
_reflns_number_gt                3335
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.780
_reflns_Friedel_fraction_max     0.905
_reflns_Friedel_fraction_full    1.000

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0847P)²+0.0959P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1119 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.6(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4772
_refine_ls_number_parameters     251
_refine_ls_number_restraints     106
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1506
_refine_ls_wR_factor_gt          0.1332
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.002
_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 0.36868(16) 0.7343(2) 0.50467(14) 0.0497(6) Uani 1 1 d . . . . .
C2 C 0.28768(18) 0.7011(3) 0.49424(18) 0.0611(7) Uani 1 1 d . . . . .
H2 H 0.261780 0.718242 0.452769 0.073 Uiso 1 1 calc R U . . .
C3 C 0.24455(18) 0.6424(3) 0.5448(2) 0.0657(8) Uani 1 1 d . . . . .
H3 H 0.189235 0.622905 0.537858 0.079 Uiso 1 1 calc R U . . .
C4 C 0.28306(18) 0.6127(3) 0.60532(17) 0.0593(7) Uani 1 1 d . . . . .
H4 H 0.254151 0.569919 0.638050 0.071 Uiso 1 1 calc R U . . .
C6 C 0.40513(15) 0.7118(2) 0.56907(13) 0.0465(6) Uani 1 1 d . . . . .
C5 C 0.36375(16) 0.6452(2) 0.61835(13) 0.0490(6) Uani 1 1 d . . . . .
C7 C 0.4878(3) 0.8808(5) 0.5972(3) 0.0551(15) Uani 0.576(11) 1 d D U P A 1
H7 H 0.484986 0.922627 0.553365 0.066 Uiso 0.576(11) 1 calc R U P A 1
C8 C 0.5863(5) 0.8765(10) 0.6213(6) 0.111(3) Uani 0.576(11) 1 d D U P A 1
H8A H 0.617964 0.834269 0.587844 0.166 Uiso 0.576(11) 1 calc R U P A 1
H8B H 0.590491 0.838351 0.665095 0.166 Uiso 0.576(11) 1 calc R U P A 1
H8C H 0.607349 0.954271 0.625056 0.166 Uiso 0.576(11) 1 calc R U P A 1
C9 C 0.4364(6) 0.9233(8) 0.6358(7) 0.108(3) Uani 0.576(11) 1 d D U P A 1
H9A H 0.387682 0.943501 0.610110 0.163 Uiso 0.576(11) 1 calc R U P A 1
H9B H 0.458994 0.991967 0.656740 0.163 Uiso 0.576(11) 1 calc R U P A 1
H9C H 0.422205 0.868053 0.670809 0.163 Uiso 0.576(11) 1 calc R U P A 1
C7' C 0.5004(6) 0.8396(10) 0.6238(6) 0.078(3) Uani 0.424(11) 1 d D U P A 2
H7' H 0.537092 0.798307 0.655694 0.094 Uiso 0.424(11) 1 calc R U P A 2
C8' C 0.5709(6) 0.9193(9) 0.5862(6) 0.076(3) Uani 0.424(11) 1 d D U P A 2
H8'A H 0.622768 0.878317 0.586034 0.113 Uiso 0.424(11) 1 calc R U P A 2
H8'B H 0.577162 0.991188 0.610766 0.113 Uiso 0.424(11) 1 calc R U P A 2
H8'C H 0.554298 0.935185 0.539791 0.113 Uiso 0.424(11) 1 calc R U P A 2
C9' C 0.4566(8) 0.9008(10) 0.6714(6) 0.087(3) Uani 0.424(11) 1 d D U P A 2
H9'1 H 0.398563 0.895827 0.661091 0.131 Uiso 0.424(11) 1 calc R U P A 2
H9'2 H 0.473736 0.980729 0.670465 0.131 Uiso 0.424(11) 1 calc R U P A 2
H9'3 H 0.466745 0.868987 0.716261 0.131 Uiso 0.424(11) 1 calc R U P A 2
C21 C 0.41024(19) 0.5960(3) 0.67998(14) 0.0560(7) Uani 1 1 d . . . . .
H21A H 0.444826 0.655402 0.700743 0.067 Uiso 1 1 calc R U . . .
H21B H 0.371589 0.567650 0.714296 0.067 Uiso 1 1 calc R U . . .
C10 C 0.42010(19) 0.7832(2) 0.44601(15) 0.0568(7) Uani 1 1 d . . . . .
H10A H 0.384190 0.820678 0.412734 0.068 Uiso 1 1 calc R U . . .
H10B H 0.458675 0.840731 0.463475 0.068 Uiso 1 1 calc R U . . .
C11 C 0.46728(17) 0.6849(2) 0.41194(13) 0.0509(6) Uani 1 1 d . . . . .
C12 C 0.42773(17) 0.6088(2) 0.36686(13) 0.0499(6) Uani 1 1 d . . . . .
C13 C 0.46326(17) 0.5032(2) 0.34739(14) 0.0522(6) Uani 1 1 d . . . . .
C14 C 0.54587(18) 0.4839(3) 0.36336(14) 0.0560(7) Uani 1 1 d . . . . .
H14 H 0.571928 0.416481 0.348200 0.067 Uiso 1 1 calc R U . . .
C15 C 0.58985(18) 0.5645(3) 0.40182(16) 0.0572(7) Uani 1 1 d . . . . .
C16 C 0.54971(19) 0.6611(3) 0.42814(15) 0.0572(7) Uani 1 1 d . . . . .
H16 H 0.578325 0.711207 0.457230 0.069 Uiso 1 1 calc R U . . .
C17 C 0.6783(2) 0.5434(4) 0.4169(2) 0.0806(10) Uani 1 1 d . . . . .
H17 H 0.704723 0.595553 0.446126 0.097 Uiso 1 1 calc R U . . .
C18 C 0.3411(2) 0.6702(3) 0.27435(16) 0.0721(9) Uani 1 1 d . . . . .
H18 H 0.373447 0.616811 0.245699 0.087 Uiso 1 1 calc R U . . .
C19 C 0.2518(3) 0.6595(5) 0.2563(3) 0.1229(19) Uani 1 1 d . . . . .
H19A H 0.234130 0.580642 0.263083 0.184 Uiso 1 1 calc R U . . .
H19B H 0.243912 0.680834 0.209044 0.184 Uiso 1 1 calc R U . . .
H19C H 0.219766 0.710209 0.285137 0.184 Uiso 1 1 calc R U . . .
C20 C 0.3729(3) 0.7920(4) 0.2645(2) 0.0960(12) Uani 1 1 d . . . . .
H20A H 0.429444 0.796369 0.279591 0.144 Uiso 1 1 calc R U . . .
H20B H 0.339723 0.845074 0.290877 0.144 Uiso 1 1 calc R U . . .
H20C H 0.369773 0.812459 0.216716 0.144 Uiso 1 1 calc R U . . .
O2B O 0.71892(18) 0.4643(3) 0.3946(2) 0.1115(11) Uani 1 1 d . . . . .
O3B O 0.34791(12) 0.63485(17) 0.34614(10) 0.0578(5) Uani 1 1 d . . . . .
O1B O 0.48439(11) 0.75017(17) 0.58147(10) 0.0533(5) Uani 1 1 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
C1 C2 1.377(4) . ?
C1 C6 1.408(4) . ?
C1 C10 1.518(4) . ?
C2 C3 1.381(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.375(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(4) . ?
C4 H4 0.9300 . ?
C6 O1B 1.374(3) . ?
C6 C5 1.397(4) . ?
C5 C21 1.523(4) . ?
C7 C9 1.221(10) . ?
C7 O1B 1.533(6) . ?
C7 C8 1.657(11) . ?
C7 H7 0.9800 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C7' O1B 1.343(9) . ?
C7' C9' 1.360(12) . ?
C7' C8' 1.634(14) . ?
C7' H7' 0.9800 . ?
C8' H8'A 0.9600 . ?
C8' H8'B 0.9600 . ?
C8' H8'C 0.9600 . ?
C9' H9'1 0.9600 . ?
C9' H9'2 0.9600 . ?
C9' H9'3 0.9600 . ?
C21 C13 1.522(4) 4_566 ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C10 C11 1.515(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.394(4) . ?
C11 C16 1.394(4) . ?
C12 O3B 1.382(3) . ?
C12 C13 1.395(4) . ?
C13 C14 1.386(4) . ?
C14 C15 1.387(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.384(4) . ?
C15 C17 1.477(5) . ?
C16 H16 0.9300 . ?
C17 O2B 1.202(5) . ?
C17 H17 0.9300 . ?
C18 O3B 1.459(4) . ?
C18 C19 1.488(6) . ?
C18 C20 1.504(5) . ?
C18 H18 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 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
C2 C1 C6 118.4(3) . . ?
C2 C1 C10 120.7(3) . . ?
C6 C1 C10 120.6(2) . . ?
C1 C2 C3 120.6(3) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 121.2(3) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
O1B C6 C5 120.0(2) . . ?
O1B C6 C1 119.0(2) . . ?
C5 C6 C1 120.8(2) . . ?
C4 C5 C6 118.3(3) . . ?
C4 C5 C21 120.6(3) . . ?
C6 C5 C21 120.6(2) . . ?
C9 C7 O1B 119.4(6) . . ?
C9 C7 C8 119.2(7) . . ?
O1B C7 C8 93.5(5) . . ?
C9 C7 H7 107.8 . . ?
O1B C7 H7 107.8 . . ?
C8 C7 H7 107.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1B C7' C9' 135.6(9) . . ?
O1B C7' C8' 106.8(8) . . ?
C9' C7' C8' 112.1(9) . . ?
O1B C7' H7' 97.7 . . ?
C9' C7' H7' 97.7 . . ?
C8' C7' H7' 97.7 . . ?
C7' C8' H8'A 109.5 . . ?
C7' C8' H8'B 109.5 . . ?
H8'A C8' H8'B 109.5 . . ?
C7' C8' H8'C 109.5 . . ?
H8'A C8' H8'C 109.5 . . ?
H8'B C8' H8'C 109.5 . . ?
C7' C9' H9'1 109.5 . . ?
C7' C9' H9'2 109.5 . . ?
H9'1 C9' H9'2 109.5 . . ?
C7' C9' H9'3 109.5 . . ?
H9'1 C9' H9'3 109.5 . . ?
H9'2 C9' H9'3 109.5 . . ?
C13 C21 C5 106.2(2) 4_566 . ?
C13 C21 H21A 110.5 4_566 . ?
C5 C21 H21A 110.5 . . ?
C13 C21 H21B 110.5 4_566 . ?
C5 C21 H21B 110.5 . . ?
H21A C21 H21B 108.7 . . ?
C11 C10 C1 109.1(2) . . ?
C11 C10 H10A 109.9 . . ?
C1 C10 H10A 109.9 . . ?
C11 C10 H10B 109.9 . . ?
C1 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
C12 C11 C16 117.1(3) . . ?
C12 C11 C10 120.9(2) . . ?
C16 C11 C10 121.8(3) . . ?
O3B C12 C11 118.3(2) . . ?
O3B C12 C13 119.5(2) . . ?
C11 C12 C13 122.0(3) . . ?
C14 C13 C12 118.3(3) . . ?
C14 C13 C21 119.9(3) . 4_566 ?
C12 C13 C21 121.1(2) . 4_566 ?
C13 C14 C15 120.4(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 119.8(3) . . ?
C16 C15 C17 120.7(3) . . ?
C14 C15 C17 119.4(3) . . ?
C15 C16 C11 121.3(3) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
O2B C17 C15 125.4(4) . . ?
O2B C17 H17 117.3 . . ?
C15 C17 H17 117.3 . . ?
O3B C18 C19 106.0(4) . . ?
O3B C18 C20 110.9(3) . . ?
C19 C18 C20 112.2(4) . . ?
O3B C18 H18 109.2 . . ?
C19 C18 H18 109.2 . . ?
C20 C18 H18 109.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C12 O3B C18 114.2(2) . . ?
C7' O1B C6 122.2(5) . . ?
C6 O1B C7 112.5(3) . . ?

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
C6 C1 C2 C3 -2.8(4) . . . . ?
C10 C1 C2 C3 171.2(3) . . . . ?
C1 C2 C3 C4 -2.4(5) . . . . ?
C2 C3 C4 C5 3.1(5) . . . . ?
C2 C1 C6 O1B -176.5(2) . . . . ?
C10 C1 C6 O1B 9.5(4) . . . . ?
C2 C1 C6 C5 7.5(4) . . . . ?
C10 C1 C6 C5 -166.5(2) . . . . ?
C3 C4 C5 C6 1.5(4) . . . . ?
C3 C4 C5 C21 -170.2(3) . . . . ?
O1B C6 C5 C4 177.2(2) . . . . ?
C1 C6 C5 C4 -6.9(4) . . . . ?
O1B C6 C5 C21 -11.1(3) . . . . ?
C1 C6 C5 C21 164.9(2) . . . . ?
C4 C5 C21 C13 98.4(3) . . . 4_566 ?
C6 C5 C21 C13 -73.1(3) . . . 4_566 ?
C2 C1 C10 C11 -92.7(3) . . . . ?
C6 C1 C10 C11 81.2(3) . . . . ?
C1 C10 C11 C12 77.3(3) . . . . ?
C1 C10 C11 C16 -97.6(3) . . . . ?
C16 C11 C12 O3B -175.5(2) . . . . ?
C10 C11 C12 O3B 9.3(4) . . . . ?
C16 C11 C12 C13 10.4(4) . . . . ?
C10 C11 C12 C13 -164.8(2) . . . . ?
O3B C12 C13 C14 174.1(2) . . . . ?
C11 C12 C13 C14 -11.9(4) . . . . ?
O3B C12 C13 C21 -15.8(4) . . . 4_566 ?
C11 C12 C13 C21 158.3(3) . . . 4_566 ?
C12 C13 C14 C15 4.3(4) . . . . ?
C21 C13 C14 C15 -165.9(3) 4_566 . . . ?
C13 C14 C15 C16 4.2(4) . . . . ?
C13 C14 C15 C17 -178.7(3) . . . . ?
C14 C15 C16 C11 -5.7(4) . . . . ?
C17 C15 C16 C11 177.2(3) . . . . ?
C12 C11 C16 C15 -1.5(4) . . . . ?
C10 C11 C16 C15 173.7(3) . . . . ?
C16 C15 C17 O2B -177.4(4) . . . . ?
C14 C15 C17 O2B 5.5(6) . . . . ?
C11 C12 O3B C18 109.5(3) . . . . ?
C13 C12 O3B C18 -76.3(3) . . . . ?
C19 C18 O3B C12 163.3(4) . . . . ?
C20 C18 O3B C12 -74.7(4) . . . . ?
C9' C7' O1B C6 13(2) . . . . ?
C8' C7' O1B C6 -137.4(7) . . . . ?
C5 C6 O1B C7' -76.1(8) . . . . ?
C1 C6 O1B C7' 107.8(8) . . . . ?
C5 C6 O1B C7 -106.4(3) . . . . ?
C1 C6 O1B C7 77.5(4) . . . . ?
C9 C7 O1B C6 43.6(8) . . . . ?
C8 C7 O1B C6 170.2(5) . . . . ?

_refine_diff_density_max         0.249
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.040

####################################################################### 
# 
# 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_21
_database_code_depnum_ccdc_archive 'CCDC 1907761'
loop_
_audit_author_name
_audit_author_address
'Wang Wei'
;Hubei Engineering University
China
;
_audit_update_record             
;
2019-10-03 deposited with the CCDC.	2019-10-25 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            'C44 H44 N4 O4'
_chemical_formula_weight         692.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.208(4)
_cell_length_b                   21.426(4)
_cell_length_c                   19.955(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.64(3)
_cell_angle_gamma                90
_cell_volume                     8886(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5100
_cell_measurement_theta_min      2.1
_cell_measurement_theta_max      25.9

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.036
_exptl_crystal_F_000             2944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.067
_shelx_estimated_absorpt_T_min   0.990
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9910
_exptl_absorpt_correction_T_max  0.9910
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26929
_diffrn_reflns_av_unetI/netI     0.1162
_diffrn_reflns_av_R_equivalents  0.1568
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.365
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_full        25.242
_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             8458
_reflns_number_gt                3565
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT, SADABS and XPREP'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8458
_refine_ls_number_parameters     537
_refine_ls_number_restraints     230
_refine_ls_R_factor_all          0.1444
_refine_ls_R_factor_gt           0.0669
_refine_ls_wR_factor_ref         0.2278
_refine_ls_wR_factor_gt          0.1900
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_restrained_S_all      0.954
_refine_ls_shift/su_max          0.001
_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 0.32081(12) 0.40732(12) 0.32185(11) 0.0735(7) Uani 1 1 d . . . . .
O2 O 0.13685(12) 0.36643(11) 0.16619(11) 0.0707(7) Uani 1 1 d . . . . .
O3 O 0.20651(11) 0.21481(11) 0.31367(11) 0.0644(6) Uani 1 1 d . . . . .
O4 O 0.32888(11) 0.25217(11) 0.18573(11) 0.0675(6) Uani 1 1 d . . . . .
N1 N 0.2573(2) 0.44510(18) -0.03084(18) 0.1013(12) Uani 1 1 d . . . . .
N2 N 0.14865(18) 0.41753(17) 0.50281(17) 0.0929(11) Uani 1 1 d . . . . .
N3 N 0.07333(18) 0.1412(2) -0.03405(17) 0.1013(12) Uani 1 1 d . . . . .
N4 N 0.44048(16) 0.23730(19) 0.54424(18) 0.0994(12) Uani 1 1 d . . . . .
C1 C 0.35051(17) 0.39005(16) 0.21898(17) 0.0632(9) Uani 1 1 d . . . . .
C2 C 0.33778(18) 0.39916(17) 0.14691(18) 0.0680(9) Uani 1 1 d . . . . .
H2 H 0.365444 0.382581 0.125744 0.082 Uiso 1 1 calc R U . . .
C3 C 0.28408(19) 0.43285(16) 0.10555(17) 0.0672(9) Uani 1 1 d . . . . .
C4 C 0.24288(18) 0.45722(16) 0.13686(17) 0.0648(9) Uani 1 1 d . . . . .
H4 H 0.206992 0.479644 0.108797 0.078 Uiso 1 1 calc R U . . .
C5 C 0.25357(18) 0.44917(16) 0.20893(17) 0.0637(9) Uani 1 1 d . . . . .
C6 C 0.30915(17) 0.41662(16) 0.25042(17) 0.0607(9) Uani 1 1 d . . . . .
C7 C 0.2697(2) 0.44001(19) 0.0297(2) 0.0801(11) Uani 1 1 d . . . . .
C8 C 0.3359(10) 0.4573(6) 0.3749(6) 0.096(4) Uani 0.53(2) 1 d D U P A 1
H8 H 0.293714 0.476502 0.365499 0.115 Uiso 0.53(2) 1 calc R U P A 1
C9 C 0.3459(10) 0.4217(9) 0.4436(7) 0.108(5) Uani 0.53(2) 1 d D U P A 1
H9A H 0.367088 0.448112 0.483889 0.162 Uiso 0.53(2) 1 calc R U P A 1
H9B H 0.372063 0.385576 0.445386 0.162 Uiso 0.53(2) 1 calc R U P A 1
H9C H 0.305009 0.408807 0.445021 0.162 Uiso 0.53(2) 1 calc R U P A 1
C10 C 0.3705(10) 0.5051(6) 0.3660(8) 0.112(5) Uani 0.53(2) 1 d D U P A 1
H10A H 0.410916 0.506425 0.405098 0.169 Uiso 0.53(2) 1 calc R U P A 1
H10B H 0.347458 0.543261 0.364723 0.169 Uiso 0.53(2) 1 calc R U P A 1
H10C H 0.378040 0.500144 0.321818 0.169 Uiso 0.53(2) 1 calc R U P A 1
C8' C 0.3690(13) 0.4450(9) 0.3744(6) 0.098(4) Uani 0.47(2) 1 d D U P A 2
H8' H 0.402748 0.414892 0.376034 0.117 Uiso 0.47(2) 1 calc R U P A 2
C9' C 0.3738(11) 0.4281(13) 0.4479(9) 0.123(6) Uani 0.47(2) 1 d D U P A 2
H9D H 0.418311 0.423936 0.477509 0.184 Uiso 0.47(2) 1 calc R U P A 2
H9E H 0.352042 0.389242 0.446946 0.184 Uiso 0.47(2) 1 calc R U P A 2
H9F H 0.354286 0.460183 0.466918 0.184 Uiso 0.47(2) 1 calc R U P A 2
C10' C 0.4061(13) 0.4928(10) 0.3685(11) 0.148(7) Uani 0.47(2) 1 d D U P A 2
H10D H 0.448600 0.477799 0.375435 0.222 Uiso 0.47(2) 1 calc R U P A 2
H10E H 0.408270 0.523714 0.404080 0.222 Uiso 0.47(2) 1 calc R U P A 2
H10F H 0.387832 0.511008 0.321682 0.222 Uiso 0.47(2) 1 calc R U P A 2
C11 C 0.20469(18) 0.47456(16) 0.23943(18) 0.0674(9) Uani 1 1 d . . . B 2
H11A H 0.170655 0.495039 0.201123 0.081 Uiso 1 1 calc R U . B 2
H11B H 0.225631 0.506100 0.274853 0.081 Uiso 1 1 calc R U . B 2
C12 C 0.17419(16) 0.42670(16) 0.27403(17) 0.0611(9) Uani 1 1 d . . . B 2
C13 C 0.17633(18) 0.43521(17) 0.34288(17) 0.0673(9) Uani 1 1 d . . . B 2
H13 H 0.198376 0.469465 0.368637 0.081 Uiso 1 1 calc R U . B 2
C14 C 0.14676(17) 0.39449(17) 0.37522(17) 0.0649(9) Uani 1 1 d . . . B 2
C15 C 0.11657(16) 0.34099(17) 0.33786(17) 0.0638(9) Uani 1 1 d . . . B 2
H15 H 0.098073 0.312492 0.360011 0.077 Uiso 1 1 calc R U . B 2
C16 C 0.11390(15) 0.33006(16) 0.26920(17) 0.0577(8) Uani 1 1 d . . . B 2
C17 C 0.14032(16) 0.37426(16) 0.23564(16) 0.0589(8) Uani 1 1 d . . . B 2
C18 C 0.0753(5) 0.3709(5) 0.1080(4) 0.094(2) Uani 0.697(14) 1 d D U P B 1
H18 H 0.046327 0.338550 0.113766 0.112 Uiso 0.697(14) 1 calc R U P B 1
C19 C 0.0898(7) 0.3581(6) 0.0417(5) 0.113(3) Uani 0.697(14) 1 d D U P B 1
H19A H 0.110715 0.393749 0.030542 0.170 Uiso 0.697(14) 1 calc R U P B 1
H19B H 0.050415 0.349964 0.002679 0.170 Uiso 0.697(14) 1 calc R U P B 1
H19C H 0.117527 0.322444 0.049337 0.170 Uiso 0.697(14) 1 calc R U P B 1
C20 C 0.0449(6) 0.4342(5) 0.1067(5) 0.130(4) Uani 0.697(14) 1 d D U P B 1
H20A H 0.032828 0.438623 0.148186 0.195 Uiso 0.697(14) 1 calc R U P B 1
H20B H 0.007423 0.438007 0.064253 0.195 Uiso 0.697(14) 1 calc R U P B 1
H20C H 0.075262 0.466232 0.107040 0.195 Uiso 0.697(14) 1 calc R U P B 1
C18' C 0.0876(9) 0.4038(14) 0.1094(10) 0.093(4) Uani 0.303(14) 1 d D U P B 2
H18' H 0.102597 0.447024 0.118759 0.111 Uiso 0.303(14) 1 calc R U P B 2
C19' C 0.0241(8) 0.4040(13) 0.1172(12) 0.109(5) Uani 0.303(14) 1 d D U P B 2
H19D H -0.008518 0.413364 0.071864 0.164 Uiso 0.303(14) 1 calc R U P B 2
H19E H 0.023455 0.434999 0.151662 0.164 Uiso 0.303(14) 1 calc R U P B 2
H19F H 0.015879 0.363649 0.133173 0.164 Uiso 0.303(14) 1 calc R U P B 2
C20' C 0.0961(16) 0.3874(12) 0.0407(13) 0.109(6) Uani 0.303(14) 1 d D U P B 2
H20D H 0.060854 0.361644 0.012542 0.163 Uiso 0.303(14) 1 calc R U P B 2
H20E H 0.135742 0.365057 0.050595 0.163 Uiso 0.303(14) 1 calc R U P B 2
H20F H 0.097060 0.424857 0.014776 0.163 Uiso 0.303(14) 1 calc R U P B 2
C21 C 0.14796(18) 0.40657(18) 0.44694(19) 0.0717(10) Uani 1 1 d . . . . .
C22 C 0.08114(16) 0.27073(16) 0.23176(18) 0.0640(9) Uani 1 1 d . . . . .
H22A H 0.068704 0.246372 0.265751 0.077 Uiso 1 1 calc R U . B 2
H22B H 0.041945 0.282560 0.193255 0.077 Uiso 1 1 calc R U . B 2
C23 C 0.11965(15) 0.22918(15) 0.20088(16) 0.0569(8) Uani 1 1 d . . . . .
C24 C 0.09467(16) 0.21214(17) 0.12936(17) 0.0647(9) Uani 1 1 d . . . . .
H24 H 0.053710 0.225870 0.101691 0.078 Uiso 1 1 calc R U . . .
C25 C 0.12820(16) 0.17563(17) 0.09769(16) 0.0637(9) Uani 1 1 d . . . . .
C26 C 0.19102(17) 0.15701(17) 0.13703(17) 0.0640(9) Uani 1 1 d . . . . .
H26 H 0.214852 0.134821 0.114942 0.077 Uiso 1 1 calc R U . . .
C27 C 0.21778(15) 0.17178(15) 0.20941(16) 0.0560(8) Uani 1 1 d . . . . .
C28 C 0.18089(15) 0.20460(15) 0.24136(16) 0.0546(8) Uani 1 1 d . . . . .
C29 C 0.1791(2) 0.1792(2) 0.35784(19) 0.0874(12) Uani 1 1 d . U . . .
H29 H 0.132903 0.188334 0.342248 0.105 Uiso 1 1 calc R U . . .
C30 C 0.1875(3) 0.1115(2) 0.3537(2) 0.1079(15) Uani 1 1 d . U . . .
H30A H 0.162444 0.090226 0.377145 0.162 Uiso 1 1 calc R U . . .
H30B H 0.232151 0.101098 0.376828 0.162 Uiso 1 1 calc R U . . .
H30C H 0.173597 0.098932 0.304387 0.162 Uiso 1 1 calc R U . . .
C31 C 0.2109(3) 0.2041(2) 0.43244(19) 0.1128(16) Uani 1 1 d . U . . .
H31A H 0.192221 0.184816 0.463888 0.169 Uiso 1 1 calc R U . . .
H31B H 0.204823 0.248481 0.432406 0.169 Uiso 1 1 calc R U . . .
H31C H 0.256132 0.194967 0.448675 0.169 Uiso 1 1 calc R U . . .
C32 C 0.09799(18) 0.15611(19) 0.0237(2) 0.0749(10) Uani 1 1 d . . . . .
C33 C 0.28552(15) 0.14878(16) 0.25222(17) 0.0627(9) Uani 1 1 d . . . . .
H33A H 0.282363 0.118009 0.286478 0.075 Uiso 1 1 calc R U . . .
H33B H 0.302390 0.127707 0.219562 0.075 Uiso 1 1 calc R U . . .
C34 C 0.33328(15) 0.19750(16) 0.29211(16) 0.0569(8) Uani 1 1 d . . . . .
C35 C 0.35233(15) 0.24697(16) 0.25859(16) 0.0555(8) Uani 1 1 d . . . . .
C36 C 0.39340(15) 0.29472(16) 0.29864(16) 0.0594(8) Uani 1 1 d . . . . .
C37 C 0.41665(16) 0.28956(18) 0.37121(17) 0.0671(10) Uani 1 1 d . . . . .
H37 H 0.444251 0.320223 0.398217 0.081 Uiso 1 1 calc R U . . .
C38 C 0.40044(16) 0.23993(18) 0.40616(17) 0.0648(9) Uani 1 1 d . . . . .
C39 C 0.35787(16) 0.19457(17) 0.36664(17) 0.0641(9) Uani 1 1 d . . . . .
H39 H 0.345740 0.162092 0.390106 0.077 Uiso 1 1 calc R U . . .
C40 C 0.3565(3) 0.2146(3) 0.1445(2) 0.1013(14) Uani 1 1 d . U . . .
H40 H 0.350579 0.170990 0.155685 0.122 Uiso 1 1 calc R U . . .
C41 C 0.4235(3) 0.2226(3) 0.1579(3) 0.145(2) Uani 1 1 d . U . . .
H41A H 0.438266 0.189910 0.134514 0.218 Uiso 1 1 calc R U . . .
H41B H 0.446866 0.220835 0.208520 0.218 Uiso 1 1 calc R U . . .
H41C H 0.430567 0.262297 0.139662 0.218 Uiso 1 1 calc R U . . .
C42 C 0.3137(3) 0.2249(3) 0.06711(19) 0.1247(19) Uani 1 1 d . U . . .
H42A H 0.326750 0.197383 0.036754 0.187 Uiso 1 1 calc R U . . .
H42B H 0.317590 0.267392 0.053905 0.187 Uiso 1 1 calc R U . . .
H42C H 0.269816 0.216454 0.061713 0.187 Uiso 1 1 calc R U . . .
C43 C 0.42356(18) 0.2378(2) 0.4828(2) 0.0769(11) Uani 1 1 d . . . . .
C44 C 0.40920(16) 0.35164(17) 0.26208(18) 0.0680(9) Uani 1 1 d . . . . .
H44A H 0.431083 0.337858 0.230355 0.082 Uiso 1 1 calc R U . . .
H44B H 0.438667 0.378207 0.298288 0.082 Uiso 1 1 calc R 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
O1 C6 1.371(4) . ?
O1 C8' 1.451(14) . ?
O1 C8 1.459(12) . ?
O2 C17 1.371(4) . ?
O2 C18 1.453(9) . ?
O2 C18' 1.50(2) . ?
O3 C28 1.369(3) . ?
O3 C29 1.452(5) . ?
O4 C35 1.365(3) . ?
O4 C40 1.434(5) . ?
N1 C7 1.146(4) . ?
N2 C21 1.134(4) . ?
N3 C32 1.133(4) . ?
N4 C43 1.149(4) . ?
C1 C2 1.378(4) . ?
C1 C6 1.403(5) . ?
C1 C44 1.525(5) . ?
C2 C3 1.390(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.380(5) . ?
C3 C7 1.441(5) . ?
C4 C5 1.383(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.405(5) . ?
C5 C11 1.520(5) . ?
C8 C10 1.328(13) . ?
C8 C9 1.515(13) . ?
C8 H8 0.9800 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C8' C10' 1.346(15) . ?
C8' C9' 1.477(15) . ?
C8' H8' 0.9800 . ?
C9' H9D 0.9600 . ?
C9' H9E 0.9600 . ?
C9' H9F 0.9600 . ?
C10' H10D 0.9600 . ?
C10' H10E 0.9600 . ?
C10' H10F 0.9600 . ?
C11 C12 1.522(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.370(4) . ?
C12 C17 1.417(5) . ?
C13 C14 1.381(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.402(5) . ?
C14 C21 1.445(5) . ?
C15 C16 1.371(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.402(5) . ?
C16 C22 1.523(5) . ?
C18 C19 1.492(9) . ?
C18 C20 1.510(12) . ?
C18 H18 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C18' C19' 1.472(18) . ?
C18' C20' 1.491(17) . ?
C18' H18' 0.9800 . ?
C19' H19D 0.9600 . ?
C19' H19E 0.9600 . ?
C19' H19F 0.9600 . ?
C20' H20D 0.9600 . ?
C20' H20E 0.9600 . ?
C20' H20F 0.9600 . ?
C22 C23 1.508(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.385(4) . ?
C23 C28 1.416(4) . ?
C24 C25 1.377(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.396(5) . ?
C25 C32 1.452(5) . ?
C26 C27 1.391(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.393(4) . ?
C27 C33 1.526(4) . ?
C29 C30 1.470(6) . ?
C29 C31 1.503(5) . ?
C29 H29 0.9800 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C33 C34 1.501(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C39 1.394(4) . ?
C34 C35 1.396(5) . ?
C35 C36 1.415(5) . ?
C36 C37 1.360(4) . ?
C36 C44 1.524(5) . ?
C37 C38 1.387(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.391(5) . ?
C38 C43 1.432(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.428(7) . ?
C40 C42 1.516(5) . ?
C40 H40 0.9800 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?

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
C6 O1 C8' 119.5(6) . . ?
C6 O1 C8 123.9(5) . . ?
C17 O2 C18' 117.7(8) . . ?
C28 O3 C29 116.6(3) . . ?
C35 O4 C40 119.1(3) . . ?
C2 C1 C6 118.9(3) . . ?
C2 C1 C44 119.0(3) . . ?
C6 C1 C44 122.1(3) . . ?
C1 C2 C3 120.7(3) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 C7 119.9(3) . . ?
C2 C3 C7 120.3(3) . . ?
C3 C4 C5 121.7(3) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C6 117.9(3) . . ?
C4 C5 C11 119.1(3) . . ?
C6 C5 C11 123.0(3) . . ?
O1 C6 C1 119.5(3) . . ?
O1 C6 C5 119.3(3) . . ?
C1 C6 C5 121.0(3) . . ?
N1 C7 C3 178.8(5) . . ?
C10 C8 O1 117.7(11) . . ?
C10 C8 C9 127.0(11) . . ?
O1 C8 C9 102.1(11) . . ?
C10 C8 H8 102.1 . . ?
O1 C8 H8 102.1 . . ?
C9 C8 H8 102.1 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C10' C8' O1 132.7(12) . . ?
C10' C8' C9' 116.2(15) . . ?
O1 C8' C9' 111.0(12) . . ?
C10' C8' H8' 91.1 . . ?
O1 C8' H8' 91.1 . . ?
C9' C8' H8' 91.1 . . ?
C8' C9' H9D 109.5 . . ?
C8' C9' H9E 109.5 . . ?
H9D C9' H9E 109.5 . . ?
C8' C9' H9F 109.5 . . ?
H9D C9' H9F 109.5 . . ?
H9E C9' H9F 109.5 . . ?
C8' C10' H10D 109.5 . . ?
C8' C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
C8' C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
C5 C11 C12 115.8(3) . . ?
C5 C11 H11A 108.3 . . ?
C12 C11 H11A 108.3 . . ?
C5 C11 H11B 108.3 . . ?
C12 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
C13 C12 C17 118.1(3) . . ?
C13 C12 C11 120.1(3) . . ?
C17 C12 C11 121.7(3) . . ?
C12 C13 C14 122.0(3) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C13 C14 C15 119.0(3) . . ?
C13 C14 C21 120.2(3) . . ?
C15 C14 C21 120.8(3) . . ?
C16 C15 C14 121.0(3) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 119.0(3) . . ?
C15 C16 C22 118.5(3) . . ?
C17 C16 C22 122.5(3) . . ?
O2 C17 C16 121.1(3) . . ?
O2 C17 C12 118.3(3) . . ?
C16 C17 C12 120.6(3) . . ?
O2 C18 C19 105.1(7) . . ?
O2 C18 C20 111.2(9) . . ?
C19 C18 C20 112.7(9) . . ?
O2 C18 H18 109.3 . . ?
C19 C18 H18 109.3 . . ?
C20 C18 H18 109.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19' C18' C20' 122(2) . . ?
C19' C18' O2 113.2(18) . . ?
C20' C18' O2 105.9(17) . . ?
C19' C18' H18' 104.6 . . ?
C20' C18' H18' 104.6 . . ?
O2 C18' H18' 104.6 . . ?
C18' C19' H19D 109.5 . . ?
C18' C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C18' C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C18' C20' H20D 109.5 . . ?
C18' C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C18' C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
N2 C21 C14 178.3(4) . . ?
C23 C22 C16 116.8(3) . . ?
C23 C22 H22A 108.1 . . ?
C16 C22 H22A 108.1 . . ?
C23 C22 H22B 108.1 . . ?
C16 C22 H22B 108.1 . . ?
H22A C22 H22B 107.3 . . ?
C24 C23 C28 116.4(3) . . ?
C24 C23 C22 119.8(3) . . ?
C28 C23 C22 123.7(3) . . ?
C25 C24 C23 122.5(3) . . ?
C25 C24 H24 118.7 . . ?
C23 C24 H24 118.7 . . ?
C24 C25 C26 119.9(3) . . ?
C24 C25 C32 120.0(3) . . ?
C26 C25 C32 120.1(3) . . ?
C27 C26 C25 119.7(3) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 119.0(3) . . ?
C26 C27 C33 118.9(3) . . ?
C28 C27 C33 122.0(3) . . ?
O3 C28 C27 118.0(3) . . ?
O3 C28 C23 120.0(3) . . ?
C27 C28 C23 121.9(3) . . ?
O3 C29 C30 113.2(3) . . ?
O3 C29 C31 105.3(4) . . ?
C30 C29 C31 112.4(4) . . ?
O3 C29 H29 108.6 . . ?
C30 C29 H29 108.6 . . ?
C31 C29 H29 108.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C32 C25 178.7(4) . . ?
C34 C33 C27 116.4(3) . . ?
C34 C33 H33A 108.2 . . ?
C27 C33 H33A 108.2 . . ?
C34 C33 H33B 108.2 . . ?
C27 C33 H33B 108.2 . . ?
H33A C33 H33B 107.3 . . ?
C39 C34 C35 118.3(3) . . ?
C39 C34 C33 118.2(3) . . ?
C35 C34 C33 123.4(3) . . ?
O4 C35 C34 120.4(3) . . ?
O4 C35 C36 118.1(3) . . ?
C34 C35 C36 121.5(3) . . ?
C37 C36 C35 118.0(3) . . ?
C37 C36 C44 120.6(3) . . ?
C35 C36 C44 121.3(3) . . ?
C36 C37 C38 122.0(3) . . ?
C36 C37 H37 119.0 . . ?
C38 C37 H37 119.0 . . ?
C37 C38 C39 119.7(3) . . ?
C37 C38 C43 120.1(3) . . ?
C39 C38 C43 120.0(3) . . ?
C38 C39 C34 120.4(3) . . ?
C38 C39 H39 119.8 . . ?
C34 C39 H39 119.8 . . ?
C41 C40 O4 117.0(4) . . ?
C41 C40 C42 114.3(4) . . ?
O4 C40 C42 105.2(4) . . ?
C41 C40 H40 106.6 . . ?
O4 C40 H40 106.6 . . ?
C42 C40 H40 106.6 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N4 C43 C38 177.9(5) . . ?
C36 C44 C1 114.0(3) . . ?
C36 C44 H44A 108.8 . . ?
C1 C44 H44A 108.8 . . ?
C36 C44 H44B 108.8 . . ?
C1 C44 H44B 108.8 . . ?
H44A C44 H44B 107.7 . . ?

_refine_diff_density_max         0.245
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.038



####################################################################### 
# 
# 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_22
_database_code_depnum_ccdc_archive 'CCDC 1907762'
loop_
_audit_author_name
_audit_author_address
'Wang Wei'
; Hubei Engineering University
China
;
_audit_update_record             
;
2019-10-24 deposited with the CCDC.	2019-10-25 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            'C77 H74 Cl2 O16'
_chemical_formula_weight         1326.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.680(6)
_cell_length_b                   16.080(4)
_cell_length_c                   17.734(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.563(3)
_cell_angle_gamma                90
_cell_volume                     7076(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2986
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      20.70

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_F_000             2792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.159
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24516
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.509
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.010
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6241
_reflns_number_gt                3526
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6241
_refine_ls_number_parameters     442
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.1469
_refine_ls_R_factor_gt           0.0937
_refine_ls_wR_factor_ref         0.3408
_refine_ls_wR_factor_gt          0.2810
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_restrained_S_all      1.183
_refine_ls_shift/su_max          0.001
_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 0.28552(17) 0.2979(3) 0.2152(3) 0.0419(10) Uani 1 1 d . . . . .
C2 C 0.23399(17) 0.2699(3) 0.2051(3) 0.0413(10) Uani 1 1 d . . . . .
C3 C 0.20935(18) 0.2140(3) 0.1429(3) 0.0453(11) Uani 1 1 d . . . . .
H3 H 0.174865 0.194831 0.134775 0.054 Uiso 1 1 calc R U . . .
C4 C 0.23514(18) 0.1862(3) 0.0926(3) 0.0451(11) Uani 1 1 d . . . . .
C5 C 0.28665(19) 0.2145(3) 0.1059(3) 0.0492(12) Uani 1 1 d . . . . .
H5 H 0.303804 0.195813 0.071971 0.059 Uiso 1 1 calc R U . . .
C6 C 0.31367(17) 0.2693(3) 0.1671(3) 0.0440(11) Uani 1 1 d . . . . .
C7 C 0.36930(18) 0.2978(3) 0.1774(3) 0.0505(12) Uani 1 1 d . . . . .
H7A H 0.366894 0.355689 0.161101 0.061 Uiso 1 1 calc R U . . .
H7B H 0.380621 0.266600 0.139619 0.061 Uiso 1 1 calc R U . . .
C8 C 0.41370(17) 0.2908(3) 0.2606(3) 0.0462(11) Uani 1 1 d . . . . .
C9 C 0.44832(19) 0.3566(3) 0.2923(3) 0.0548(13) Uani 1 1 d . . . . .
H9 H 0.442589 0.406075 0.263186 0.066 Uiso 1 1 calc R U . . .
C10 C 0.49076(19) 0.3518(3) 0.3649(3) 0.0578(13) Uani 1 1 d . . . . .
C11 C 0.49837(18) 0.2790(3) 0.4087(3) 0.0552(13) Uani 1 1 d . . . . .
H11 H 0.527061 0.275528 0.458158 0.066 Uiso 1 1 calc R U . . .
C12 C 0.46503(16) 0.2111(3) 0.3819(3) 0.0451(11) Uani 1 1 d . . . . .
C13 C 0.42352(16) 0.2168(3) 0.3055(3) 0.0429(11) Uani 1 1 d . . . . .
C14 C 0.47587(17) 0.1339(3) 0.4357(3) 0.0484(11) Uani 1 1 d . . . . .
H14A H 0.492657 0.092733 0.412695 0.058 Uiso 1 1 calc R U . . .
H14B H 0.502149 0.148978 0.488380 0.058 Uiso 1 1 calc R U . . .
C15 C 0.42895(16) 0.0924(3) 0.4494(3) 0.0415(10) Uani 1 1 d . . . . .
C16 C 0.39423(17) 0.1377(3) 0.4761(3) 0.0437(11) Uani 1 1 d . . . . .
C17 C 0.35237(17) 0.1010(3) 0.4923(3) 0.0442(11) Uani 1 1 d . . . . .
C18 C 0.34559(17) 0.0158(3) 0.4813(3) 0.0452(11) Uani 1 1 d . . . . .
H18 H 0.317273 -0.010098 0.490735 0.054 Uiso 1 1 calc R U . . .
C19 C 0.38004(17) -0.0314(3) 0.4567(3) 0.0445(11) Uani 1 1 d . . . . .
C20 C 0.42157(17) 0.0084(3) 0.4405(3) 0.0436(11) Uani 1 1 d . . . . .
H20 H 0.444629 -0.022970 0.423180 0.052 Uiso 1 1 calc R U . . .
C21 C 0.31298(19) 0.1493(3) 0.5200(3) 0.0505(12) Uani 1 1 d . . . . .
H21A H 0.306868 0.118625 0.562932 0.061 Uiso 1 1 calc R U . . .
H21B H 0.328796 0.202479 0.541911 0.061 Uiso 1 1 calc R U . . .
C22 C 0.25975(18) 0.1637(3) 0.4517(3) 0.0457(11) Uani 1 1 d . . . . .
C23 C 0.25550(17) 0.2230(3) 0.3923(3) 0.0400(10) Uani 1 1 d . . . . .
C24 C 0.20806(17) 0.2326(3) 0.3244(3) 0.0411(10) Uani 1 1 d . . . . .
C25 C 0.16519(19) 0.1816(3) 0.3157(3) 0.0519(12) Uani 1 1 d . . . . .
H25 H 0.133950 0.185579 0.269712 0.062 Uiso 1 1 calc R U . . .
C26 C 0.1683(2) 0.1237(3) 0.3757(3) 0.0550(13) Uani 1 1 d . . . . .
C27 C 0.21482(19) 0.1154(3) 0.4417(3) 0.0510(12) Uani 1 1 d . . . . .
H27 H 0.216384 0.076259 0.481137 0.061 Uiso 1 1 calc R U . . .
C28 C 0.20442(18) 0.2979(3) 0.2591(3) 0.0465(11) Uani 1 1 d . . . . .
H28A H 0.166848 0.307704 0.226122 0.056 Uiso 1 1 calc R U . . .
H28B H 0.219748 0.349869 0.285153 0.056 Uiso 1 1 calc R U . . .
C29 C 0.3191(2) 0.4376(3) 0.2683(4) 0.0634(15) Uani 1 1 d . . . . .
H29 H 0.341663 0.440455 0.235576 0.076 Uiso 1 1 calc R U . B .
C30 C 0.3513(3) 0.4716(5) 0.3499(5) 0.117(3) Uani 1 1 d . . . . .
H30A H 0.329173 0.474492 0.382007 0.176 Uiso 1 1 calc R U . . .
H30B H 0.363859 0.526300 0.344156 0.176 Uiso 1 1 calc R U . . .
H30C H 0.381558 0.435941 0.376038 0.176 Uiso 1 1 calc R U . . .
C31 C 0.2675(3) 0.4814(4) 0.2222(5) 0.100(2) Uani 1 1 d . . . . .
H31A H 0.248790 0.452033 0.172634 0.150 Uiso 1 1 calc R U . . .
H31B H 0.275122 0.537033 0.209924 0.150 Uiso 1 1 calc R U . . .
H31C H 0.245350 0.483290 0.254327 0.150 Uiso 1 1 calc R U . . .
C32 C 0.2079(2) 0.1257(3) 0.0291(3) 0.0609(14) Uani 1 1 d . . . . .
H32 H 0.172128 0.113071 0.019712 0.073 Uiso 1 1 calc R U . . .
C33 C 0.5269(3) 0.4234(4) 0.3960(5) 0.0835(19) Uani 1 1 d . . . . .
H33 H 0.517832 0.472975 0.367142 0.100 Uiso 1 1 calc R U . . .
C34 C 0.4084(2) 0.0783(3) 0.2478(3) 0.0574(13) Uani 1 1 d . . . . .
H34 H 0.438808 0.055946 0.293450 0.069 Uiso 1 1 calc R U . . .
C35 C 0.3622(2) 0.0173(4) 0.2251(4) 0.0802(18) Uani 1 1 d . . . . .
H35A H 0.353457 0.005264 0.271861 0.120 Uiso 1 1 calc R U . . .
H35B H 0.372352 -0.033105 0.205461 0.120 Uiso 1 1 calc R U . . .
H35C H 0.331291 0.040986 0.183422 0.120 Uiso 1 1 calc R U . . .
C36 C 0.4267(3) 0.0973(4) 0.1783(4) 0.0787(17) Uani 1 1 d . . . . .
H36A H 0.396980 0.119305 0.133509 0.118 Uiso 1 1 calc R U . . .
H36B H 0.439359 0.047203 0.161871 0.118 Uiso 1 1 calc R U . . .
H36C H 0.455288 0.137473 0.195539 0.118 Uiso 1 1 calc R U . . .
C37 C 0.3713(2) -0.1209(3) 0.4460(3) 0.0538(12) Uani 1 1 d . . . . .
H37 H 0.342395 -0.142984 0.456792 0.065 Uiso 1 1 calc R U . . .
C38 C 0.1227(3) 0.0672(4) 0.3666(4) 0.0792(18) Uani 1 1 d . . . . .
H38 H 0.125096 0.033580 0.410434 0.095 Uiso 1 1 calc R U . . .
C39 C 0.4762(5) 0.2383(9) 0.6774(11) 0.131(6) Uani 0.5 1 d D U P A -1
H39A H 0.484231 0.284082 0.715598 0.157 Uiso 0.5 1 calc R U P A -1
H39B H 0.456246 0.259669 0.623529 0.157 Uiso 0.5 1 calc R U P A -1
Cl1 Cl 0.4400(3) 0.1647(7) 0.7026(5) 0.226(3) Uani 0.5 1 d D U P A -1
Cl2 Cl 0.5357(3) 0.1909(6) 0.6802(5) 0.226(3) Uani 0.5 1 d D U P A -1
O1 O 0.31094(12) 0.34947(19) 0.28136(18) 0.0481(8) Uani 1 1 d . . . B -1
O2 O 0.22915(18) 0.0914(3) -0.0117(3) 0.0830(12) Uani 1 1 d . . . . .
O3 O 0.5676(2) 0.4225(3) 0.4564(3) 0.1114(18) Uani 1 1 d . . . . .
O4 O 0.38832(11) 0.15158(19) 0.27384(18) 0.0487(8) Uani 1 1 d . . . . .
O5 O 0.40409(13) 0.22127(19) 0.4872(2) 0.0576(9) Uani 1 1 d . . . . .
H5A H 0.375628 0.246888 0.467968 0.086 Uiso 1 1 calc R U . . .
O6 O 0.39778(15) -0.1684(2) 0.4247(3) 0.0748(11) Uani 1 1 d . . . . .
O7 O 0.29931(12) 0.2722(2) 0.40630(18) 0.0497(8) Uani 1 1 d . . . . .
H7 H 0.295956 0.298512 0.365116 0.074 Uiso 1 1 calc R U . . .
O8 O 0.0829(2) 0.0617(4) 0.3069(4) 0.129(2) Uani 1 1 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
C1 O1 1.393(5) . ?
C1 C2 1.394(6) . ?
C1 C6 1.405(6) . ?
C2 C3 1.388(6) . ?
C2 C28 1.515(6) . ?
C3 C4 1.385(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(6) . ?
C4 C32 1.463(7) . ?
C5 C6 1.377(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.499(6) . ?
C7 C8 1.520(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.381(7) . ?
C8 C13 1.401(6) . ?
C9 C10 1.369(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.378(7) . ?
C10 C33 1.473(8) . ?
C11 C12 1.377(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.403(6) . ?
C12 C14 1.528(6) . ?
C13 O4 1.382(5) . ?
C14 C15 1.515(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C20 1.366(6) . ?
C15 C16 1.391(6) . ?
C16 O5 1.369(5) . ?
C16 C17 1.384(6) . ?
C17 C18 1.386(6) . ?
C17 C21 1.525(6) . ?
C18 C19 1.381(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.398(6) . ?
C19 C37 1.460(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.508(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C27 1.384(6) . ?
C22 C23 1.394(6) . ?
C23 O7 1.356(5) . ?
C23 C24 1.399(6) . ?
C24 C25 1.370(6) . ?
C24 C28 1.539(6) . ?
C25 C26 1.392(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.365(7) . ?
C26 C38 1.480(7) . ?
C27 H27 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 O1 1.465(6) . ?
C29 C30 1.488(9) . ?
C29 C31 1.494(9) . ?
C29 H29 0.9800 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 O2 1.205(6) . ?
C32 H32 0.9300 . ?
C33 O3 1.213(7) . ?
C33 H33 0.9300 . ?
C34 O4 1.438(6) . ?
C34 C35 1.510(7) . ?
C34 C36 1.514(8) . ?
C34 H34 0.9800 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 O6 1.192(6) . ?
C37 H37 0.9300 . ?
C38 O8 1.194(7) . ?
C38 H38 0.9300 . ?
C39 Cl1 1.688(9) . ?
C39 Cl2 1.745(9) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
O5 H5A 0.8200 . ?
O7 H7 0.8200 . ?

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
O1 C1 C2 116.8(4) . . ?
O1 C1 C6 120.2(4) . . ?
C2 C1 C6 122.6(4) . . ?
C3 C2 C1 117.8(4) . . ?
C3 C2 C28 119.4(4) . . ?
C1 C2 C28 122.8(4) . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 118.8(4) . . ?
C5 C4 C32 122.1(4) . . ?
C3 C4 C32 119.1(4) . . ?
C6 C5 C4 123.0(4) . . ?
C6 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C5 C6 C1 116.5(4) . . ?
C5 C6 C7 120.0(4) . . ?
C1 C6 C7 123.5(4) . . ?
C6 C7 C8 118.7(4) . . ?
C6 C7 H7A 107.6 . . ?
C8 C7 H7A 107.6 . . ?
C6 C7 H7B 107.6 . . ?
C8 C7 H7B 107.6 . . ?
H7A C7 H7B 107.1 . . ?
C9 C8 C13 117.5(4) . . ?
C9 C8 C7 120.3(4) . . ?
C13 C8 C7 122.0(4) . . ?
C10 C9 C8 122.5(5) . . ?
C10 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
C9 C10 C11 118.6(5) . . ?
C9 C10 C33 120.6(5) . . ?
C11 C10 C33 120.8(5) . . ?
C12 C11 C10 122.4(4) . . ?
C12 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
C11 C12 C13 117.5(4) . . ?
C11 C12 C14 118.6(4) . . ?
C13 C12 C14 123.9(4) . . ?
O4 C13 C8 117.2(4) . . ?
O4 C13 C12 121.3(4) . . ?
C8 C13 C12 121.4(4) . . ?
C15 C14 C12 118.8(4) . . ?
C15 C14 H14A 107.6 . . ?
C12 C14 H14A 107.6 . . ?
C15 C14 H14B 107.6 . . ?
C12 C14 H14B 107.6 . . ?
H14A C14 H14B 107.1 . . ?
C20 C15 C16 118.2(4) . . ?
C20 C15 C14 120.6(4) . . ?
C16 C15 C14 121.1(4) . . ?
O5 C16 C17 121.1(4) . . ?
O5 C16 C15 116.5(4) . . ?
C17 C16 C15 122.4(4) . . ?
C16 C17 C18 117.8(4) . . ?
C16 C17 C21 123.6(4) . . ?
C18 C17 C21 118.6(4) . . ?
C19 C18 C17 121.3(4) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 119.0(4) . . ?
C18 C19 C37 119.3(4) . . ?
C20 C19 C37 121.7(4) . . ?
C15 C20 C19 121.3(4) . . ?
C15 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C22 C21 C17 112.2(4) . . ?
C22 C21 H21A 109.2 . . ?
C17 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
C17 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C27 C22 C23 117.5(4) . . ?
C27 C22 C21 122.1(4) . . ?
C23 C22 C21 120.2(4) . . ?
O7 C23 C22 115.8(4) . . ?
O7 C23 C24 122.6(4) . . ?
C22 C23 C24 121.5(4) . . ?
C25 C24 C23 119.0(4) . . ?
C25 C24 C28 120.3(4) . . ?
C23 C24 C28 120.7(4) . . ?
C24 C25 C26 120.1(5) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C27 C26 C25 120.1(4) . . ?
C27 C26 C38 119.1(5) . . ?
C25 C26 C38 120.8(5) . . ?
C26 C27 C22 121.8(4) . . ?
C26 C27 H27 119.1 . . ?
C22 C27 H27 119.1 . . ?
C2 C28 C24 111.7(3) . . ?
C2 C28 H28A 109.3 . . ?
C24 C28 H28A 109.3 . . ?
C2 C28 H28B 109.3 . . ?
C24 C28 H28B 109.3 . . ?
H28A C28 H28B 107.9 . . ?
O1 C29 C30 105.5(5) . . ?
O1 C29 C31 112.5(4) . . ?
C30 C29 C31 116.5(6) . . ?
O1 C29 H29 107.3 . . ?
C30 C29 H29 107.3 . . ?
C31 C29 H29 107.3 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O2 C32 C4 123.9(5) . . ?
O2 C32 H32 118.0 . . ?
C4 C32 H32 118.0 . . ?
O3 C33 C10 124.9(6) . . ?
O3 C33 H33 117.6 . . ?
C10 C33 H33 117.6 . . ?
O4 C34 C35 104.7(4) . . ?
O4 C34 C36 111.4(4) . . ?
C35 C34 C36 112.9(5) . . ?
O4 C34 H34 109.2 . . ?
C35 C34 H34 109.2 . . ?
C36 C34 H34 109.2 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O6 C37 C19 125.9(5) . . ?
O6 C37 H37 117.0 . . ?
C19 C37 H37 117.0 . . ?
O8 C38 C26 124.7(6) . . ?
O8 C38 H38 117.7 . . ?
C26 C38 H38 117.7 . . ?
Cl1 C39 Cl2 106.9(7) . . ?
Cl1 C39 H39A 110.3 . . ?
Cl2 C39 H39A 110.3 . . ?
Cl1 C39 H39B 110.3 . . ?
Cl2 C39 H39B 110.3 . . ?
H39A C39 H39B 108.6 . . ?
C1 O1 C29 119.8(4) . . ?
C13 O4 C34 118.3(3) . . ?
C16 O5 H5A 109.5 . . ?
C23 O7 H7 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -175.7(4) . . . . ?
C6 C1 C2 C3 -2.5(6) . . . . ?
O1 C1 C2 C28 4.1(6) . . . . ?
C6 C1 C2 C28 177.4(4) . . . . ?
C1 C2 C3 C4 0.5(6) . . . . ?
C28 C2 C3 C4 -179.3(4) . . . . ?
C2 C3 C4 C5 0.6(6) . . . . ?
C2 C3 C4 C32 178.6(4) . . . . ?
C3 C4 C5 C6 0.1(7) . . . . ?
C32 C4 C5 C6 -177.8(4) . . . . ?
C4 C5 C6 C1 -1.9(6) . . . . ?
C4 C5 C6 C7 -179.6(4) . . . . ?
O1 C1 C6 C5 176.2(4) . . . . ?
C2 C1 C6 C5 3.1(6) . . . . ?
O1 C1 C6 C7 -6.3(6) . . . . ?
C2 C1 C6 C7 -179.3(4) . . . . ?
C5 C6 C7 C8 -128.6(5) . . . . ?
C1 C6 C7 C8 54.0(6) . . . . ?
C6 C7 C8 C9 -134.0(5) . . . . ?
C6 C7 C8 C13 50.4(6) . . . . ?
C13 C8 C9 C10 -0.5(7) . . . . ?
C7 C8 C9 C10 -176.3(4) . . . . ?
C8 C9 C10 C11 -1.5(8) . . . . ?
C8 C9 C10 C33 179.6(5) . . . . ?
C9 C10 C11 C12 0.3(8) . . . . ?
C33 C10 C11 C12 179.3(5) . . . . ?
C10 C11 C12 C13 2.7(7) . . . . ?
C10 C11 C12 C14 -178.5(5) . . . . ?
C9 C8 C13 O4 179.3(4) . . . . ?
C7 C8 C13 O4 -5.0(6) . . . . ?
C9 C8 C13 C12 3.6(6) . . . . ?
C7 C8 C13 C12 179.4(4) . . . . ?
C11 C12 C13 O4 179.8(4) . . . . ?
C14 C12 C13 O4 1.1(6) . . . . ?
C11 C12 C13 C8 -4.7(6) . . . . ?
C14 C12 C13 C8 176.6(4) . . . . ?
C11 C12 C14 C15 133.6(5) . . . . ?
C13 C12 C14 C15 -47.7(6) . . . . ?
C12 C14 C15 C20 131.5(5) . . . . ?
C12 C14 C15 C16 -52.4(6) . . . . ?
C20 C15 C16 O5 177.7(4) . . . . ?
C14 C15 C16 O5 1.4(6) . . . . ?
C20 C15 C16 C17 -1.1(7) . . . . ?
C14 C15 C16 C17 -177.3(4) . . . . ?
O5 C16 C17 C18 -178.6(4) . . . . ?
C15 C16 C17 C18 0.1(7) . . . . ?
O5 C16 C17 C21 2.6(7) . . . . ?
C15 C16 C17 C21 -178.7(4) . . . . ?
C16 C17 C18 C19 1.4(7) . . . . ?
C21 C17 C18 C19 -179.7(4) . . . . ?
C17 C18 C19 C20 -1.8(7) . . . . ?
C17 C18 C19 C37 180.0(4) . . . . ?
C16 C15 C20 C19 0.6(6) . . . . ?
C14 C15 C20 C19 176.9(4) . . . . ?
C18 C19 C20 C15 0.8(6) . . . . ?
C37 C19 C20 C15 179.0(4) . . . . ?
C16 C17 C21 C22 101.4(5) . . . . ?
C18 C17 C21 C22 -77.4(5) . . . . ?
C17 C21 C22 C27 100.3(5) . . . . ?
C17 C21 C22 C23 -74.8(5) . . . . ?
C27 C22 C23 O7 176.5(4) . . . . ?
C21 C22 C23 O7 -8.2(6) . . . . ?
C27 C22 C23 C24 -1.1(6) . . . . ?
C21 C22 C23 C24 174.2(4) . . . . ?
O7 C23 C24 C25 -178.5(4) . . . . ?
C22 C23 C24 C25 -1.0(6) . . . . ?
O7 C23 C24 C28 3.2(6) . . . . ?
C22 C23 C24 C28 -179.3(4) . . . . ?
C23 C24 C25 C26 2.9(6) . . . . ?
C28 C24 C25 C26 -178.8(4) . . . . ?
C24 C25 C26 C27 -2.6(7) . . . . ?
C24 C25 C26 C38 -179.0(5) . . . . ?
C25 C26 C27 C22 0.4(7) . . . . ?
C38 C26 C27 C22 176.8(5) . . . . ?
C23 C22 C27 C26 1.4(6) . . . . ?
C21 C22 C27 C26 -173.8(4) . . . . ?
C3 C2 C28 C24 79.8(5) . . . . ?
C1 C2 C28 C24 -100.1(5) . . . . ?
C25 C24 C28 C2 -102.4(5) . . . . ?
C23 C24 C28 C2 75.9(5) . . . . ?
C5 C4 C32 O2 6.1(8) . . . . ?
C3 C4 C32 O2 -171.8(5) . . . . ?
C9 C10 C33 O3 -174.2(6) . . . . ?
C11 C10 C33 O3 6.8(10) . . . . ?
C18 C19 C37 O6 179.6(5) . . . . ?
C20 C19 C37 O6 1.4(8) . . . . ?
C27 C26 C38 O8 -170.0(7) . . . . ?
C25 C26 C38 O8 6.4(10) . . . . ?
C2 C1 O1 C29 -109.9(5) . . . . ?
C6 C1 O1 C29 76.7(5) . . . . ?
C30 C29 O1 C1 -175.0(5) . . . . ?
C31 C29 O1 C1 57.0(6) . . . . ?
C8 C13 O4 C34 113.4(4) . . . . ?
C12 C13 O4 C34 -71.0(5) . . . . ?
C35 C34 O4 C13 174.5(4) . . . . ?
C36 C34 O4 C13 -63.1(5) . . . . ?

_refine_diff_density_max         1.613
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.091

####################################################################### 
# 
# 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_17
_database_code_depnum_ccdc_archive 'CCDC 1907754'
loop_
_audit_author_name
_audit_author_address
'Wang Wei'
;Hubei Engineering University
China
;
_audit_update_record             
;
2019-10-03 deposited with the CCDC.	2019-10-25 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            'C44 H32 O8'
_chemical_formula_weight         688.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   17.7822(6)
_cell_length_b                   17.782(2)
_cell_length_c                   43.6870(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13814.1(17)
_cell_formula_units_Z            16
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2700
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      25.1

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_F_000             5760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.091
_shelx_estimated_absorpt_T_min   0.991
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            96176
_diffrn_reflns_av_unetI/netI     0.0998
_diffrn_reflns_av_R_equivalents  0.1968
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         0.932
_diffrn_reflns_theta_max         25.098
_diffrn_reflns_theta_full        25.098
_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 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             12234
_reflns_number_gt                4930
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0067P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12234
_refine_ls_number_parameters     975
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.1834
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.0841
_refine_ls_wR_factor_gt          0.0714
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.001

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 -0.01706(11) 0.25032(10) 0.83073(4) 0.0425(5) Uani 1 1 d . . . . .
O2 O -0.13094(12) 0.19884(12) 0.82593(5) 0.0672(7) Uani 1 1 d . . . . .
O3 O 0.08976(11) 0.42337(10) 0.88690(4) 0.0535(6) Uani 1 1 d . . . . .
H3 H 0.048193 0.411227 0.893351 0.080 Uiso 1 1 calc R U . . .
O4 O 0.03035(16) 0.46839(15) 0.74431(6) 0.0970(9) Uani 1 1 d . . . . .
O5 O 0.24876(11) 0.31183(10) 0.83121(4) 0.0448(5) Uani 1 1 d . . . . .
O6 O 0.36239(13) 0.36245(13) 0.82401(5) 0.0745(8) Uani 1 1 d . . . . .
O7 O 0.14101(11) 0.15219(11) 0.89392(4) 0.0607(6) Uani 1 1 d . . . . .
H7 H 0.182459 0.165521 0.900107 0.091 Uiso 1 1 calc R U . . .
O8 O 0.20803(16) 0.08159(15) 0.75396(6) 0.0999(9) Uani 1 1 d . . . . .
O9 O -0.03106(11) 0.24601(10) 1.14268(4) 0.0556(6) Uani 1 1 d . . . . .
H9 H -0.034292 0.202466 1.148714 0.083 Uiso 1 1 calc R U . . .
O11 O 0.10040(10) 0.09213(10) 1.07768(4) 0.0382(5) Uani 1 1 d . . . . .
O12 O 0.09986(14) -0.03404(12) 1.07270(5) 0.0790(8) Uani 1 1 d . . . . .
O13 O 0.26284(11) 0.21013(10) 1.13862(4) 0.0539(6) Uani 1 1 d . . . . .
H13A H 0.267019 0.251644 1.146610 0.081 Uiso 1 1 calc R U . . .
O15 O 0.12742(10) 0.37433(10) 1.08388(4) 0.0414(5) Uani 1 1 d . . . . .
O16 O 0.10713(13) 0.49901(12) 1.08081(5) 0.0711(8) Uani 1 1 d . . . . .
C1 C -0.04276(16) 0.32398(16) 0.87528(6) 0.0376(8) Uani 1 1 d . . . . .
C2 C -0.02626(16) 0.25383(17) 0.86273(6) 0.0379(8) Uani 1 1 d . . . . .
C3 C -0.01554(15) 0.18959(16) 0.88035(7) 0.0391(8) Uani 1 1 d . . . . .
C4 C -0.02375(16) 0.19719(17) 0.91189(7) 0.0469(9) Uani 1 1 d . . . . .
H4 H -0.017552 0.155138 0.924289 0.056 Uiso 1 1 calc R U . . .
C5 C -0.04073(17) 0.26495(18) 0.92518(7) 0.0494(9) Uani 1 1 d . . . . .
H5 H -0.045432 0.268668 0.946324 0.059 Uiso 1 1 calc R U . . .
C6 C -0.05083(15) 0.32783(17) 0.90691(6) 0.0440(8) Uani 1 1 d . . . . .
H6 H -0.063249 0.373497 0.915977 0.053 Uiso 1 1 calc R U . . .
C7 C -0.05097(16) 0.39486(15) 0.85552(6) 0.0446(8) Uani 1 1 d . . . . .
H7A H -0.089138 0.385723 0.840105 0.053 Uiso 1 1 calc R U . . .
H7B H -0.068560 0.435685 0.868392 0.053 Uiso 1 1 calc R U . . .
C8 C 0.02032(18) 0.41939(15) 0.83976(7) 0.0399(8) Uani 1 1 d . . . . .
C9 C 0.08689(19) 0.43070(15) 0.85559(6) 0.0402(8) Uani 1 1 d . . . . .
C10 C 0.15279(19) 0.45103(15) 0.84132(7) 0.0438(8) Uani 1 1 d . . . . .
C11 C 0.15057(19) 0.46434(15) 0.81037(7) 0.0515(9) Uani 1 1 d . . . . .
H11 H 0.194443 0.479162 0.800476 0.062 Uiso 1 1 calc R U . . .
C12 C 0.0857(2) 0.45650(16) 0.79347(7) 0.0479(9) Uani 1 1 d . . . . .
C13 C 0.02127(18) 0.43346(15) 0.80861(7) 0.0452(9) Uani 1 1 d . . . . .
H13 H -0.022847 0.427240 0.797458 0.054 Uiso 1 1 calc R U . . .
C14 C 0.0857(2) 0.47117(19) 0.76048(8) 0.0729(12) Uani 1 1 d . . . . .
H14 H 0.131221 0.483482 0.751312 0.087 Uiso 1 1 calc R U . . .
C15 C 0.22442(17) 0.45759(15) 0.85951(7) 0.0532(9) Uani 1 1 d . . . . .
H15A H 0.219184 0.498875 0.873865 0.064 Uiso 1 1 calc R U . . .
H15B H 0.265094 0.470145 0.845626 0.064 Uiso 1 1 calc R U . . .
C16 C 0.24612(16) 0.38695(18) 0.87726(7) 0.0446(8) Uani 1 1 d . . . . .
C17 C 0.25314(17) 0.38985(19) 0.90890(7) 0.0564(9) Uani 1 1 d . . . . .
H17 H 0.247211 0.435468 0.919030 0.068 Uiso 1 1 calc R U . . .
C18 C 0.26892(17) 0.3253(2) 0.92553(7) 0.0594(10) Uani 1 1 d . . . . .
H18 H 0.273269 0.327982 0.946713 0.071 Uiso 1 1 calc R U . . .
C19 C 0.27826(17) 0.25705(19) 0.91086(7) 0.0548(9) Uani 1 1 d . . . . .
H19 H 0.288285 0.214157 0.922334 0.066 Uiso 1 1 calc R U . . .
C20 C 0.27287(16) 0.25165(17) 0.87930(7) 0.0429(8) Uani 1 1 d . . . . .
C21 C 0.25755(16) 0.31731(18) 0.86326(6) 0.0402(8) Uani 1 1 d . . . . .
C22 C 0.28194(17) 0.17628(16) 0.86333(7) 0.0531(9) Uani 1 1 d . . . . .
H22A H 0.321856 0.180709 0.848301 0.064 Uiso 1 1 calc R U . . .
H22B H 0.297770 0.139372 0.878353 0.064 Uiso 1 1 calc R U . . .
C23 C 0.21196(18) 0.14701(15) 0.84737(7) 0.0427(8) Uani 1 1 d . . . . .
C24 C 0.14454(19) 0.13878(15) 0.86273(7) 0.0445(8) Uani 1 1 d . . . . .
C25 C 0.07955(17) 0.11573(15) 0.84863(7) 0.0420(8) Uani 1 1 d . . . . .
C26 C 0.08331(19) 0.09657(15) 0.81809(7) 0.0499(9) Uani 1 1 d . . . . .
H26 H 0.040103 0.079912 0.808197 0.060 Uiso 1 1 calc R U . . .
C27 C 0.1492(2) 0.10151(17) 0.80200(7) 0.0508(9) Uani 1 1 d . . . . .
C28 C 0.21252(18) 0.12795(16) 0.81687(7) 0.0509(9) Uani 1 1 d . . . . .
H28 H 0.257012 0.133022 0.805878 0.061 Uiso 1 1 calc R U . . .
C29 C 0.1520(2) 0.08074(19) 0.76957(8) 0.0754(12) Uani 1 1 d . . . . .
H29 H 0.107308 0.065812 0.760318 0.091 Uiso 1 1 calc R U . . .
C30 C 0.00672(16) 0.11362(15) 0.86596(6) 0.0491(9) Uani 1 1 d . . . . .
H30A H 0.010622 0.076306 0.882083 0.059 Uiso 1 1 calc R U . . .
H30B H -0.032971 0.097713 0.852178 0.059 Uiso 1 1 calc R U . . .
C31 C 0.3051(2) 0.33821(18) 0.81341(7) 0.0500(9) Uani 1 1 d . . . . .
C32 C 0.28677(18) 0.33456(17) 0.78030(7) 0.0450(8) Uani 1 1 d . . . . .
C33 C 0.22809(19) 0.29309(18) 0.76942(7) 0.0625(10) Uani 1 1 d . . . . .
H33 H 0.196920 0.267441 0.782950 0.075 Uiso 1 1 calc R U . . .
C34 C 0.2149(2) 0.2892(2) 0.73840(9) 0.0827(12) Uani 1 1 d . . . . .
H34 H 0.176971 0.258226 0.730933 0.099 Uiso 1 1 calc R U . . .
C35 C 0.2575(3) 0.3306(3) 0.71855(9) 0.0893(15) Uani 1 1 d . . . . .
H35 H 0.247272 0.329275 0.697680 0.107 Uiso 1 1 calc R U . . .
C36 C 0.3148(2) 0.3737(2) 0.72933(9) 0.0889(14) Uani 1 1 d . . . . .
H36 H 0.343325 0.402204 0.715766 0.107 Uiso 1 1 calc R U . . .
C37 C 0.33126(19) 0.37552(19) 0.76041(8) 0.0675(11) Uani 1 1 d . . . . .
H37 H 0.371450 0.403783 0.767706 0.081 Uiso 1 1 calc R U . . .
C38 C -0.07358(19) 0.22016(17) 0.81413(7) 0.0448(9) Uani 1 1 d . . . . .
C39 C -0.05815(18) 0.21780(17) 0.78113(7) 0.0445(9) Uani 1 1 d . . . . .
C40 C -0.00048(19) 0.25792(18) 0.76830(7) 0.0621(10) Uani 1 1 d . . . . .
H40 H 0.032112 0.285205 0.780704 0.075 Uiso 1 1 calc R U . . .
C41 C 0.0093(2) 0.2579(2) 0.73698(9) 0.0875(13) Uani 1 1 d . . . . .
H41 H 0.046958 0.286932 0.728138 0.105 Uiso 1 1 calc R U . . .
C42 C -0.0366(3) 0.2150(3) 0.71902(9) 0.0880(15) Uani 1 1 d . . . . .
H42 H -0.029221 0.214085 0.697949 0.106 Uiso 1 1 calc R U . . .
C43 C -0.0926(3) 0.1740(2) 0.73153(9) 0.0854(13) Uani 1 1 d . . . . .
H43 H -0.123060 0.144434 0.719064 0.102 Uiso 1 1 calc R U . . .
C44 C -0.10497(19) 0.17558(19) 0.76280(8) 0.0688(11) Uani 1 1 d . . . . .
H44 H -0.144449 0.148469 0.771350 0.083 Uiso 1 1 calc R U . . .
C45 C -0.03902(15) 0.18165(17) 1.09395(7) 0.0380(8) Uani 1 1 d . . . . .
C46 C -0.04446(16) 0.18977(18) 1.06276(7) 0.0459(9) Uani 1 1 d . . . . .
H46 H -0.048205 0.146942 1.050633 0.055 Uiso 1 1 calc R U . . .
C47 C -0.04456(17) 0.26028(19) 1.04867(7) 0.0471(9) Uani 1 1 d D . . . .
C48 C -0.03554(16) 0.32422(18) 1.06699(7) 0.0475(9) Uani 1 1 d . . . . .
H48 H -0.034720 0.371355 1.057773 0.057 Uiso 1 1 calc R U . . .
C49 C -0.02790(16) 0.31928(17) 1.09802(7) 0.0412(8) Uani 1 1 d . . . . .
C50 C -0.03270(16) 0.24712(18) 1.11143(7) 0.0425(8) Uani 1 1 d . . . . .
C52 C -0.03810(16) 0.10362(15) 1.10872(6) 0.0446(8) Uani 1 1 d . . . . .
H52A H -0.079630 0.100020 1.123039 0.054 Uiso 1 1 calc R U . . .
H52B H -0.045865 0.066031 1.092941 0.054 Uiso 1 1 calc R U . . .
C53 C 0.03391(18) 0.08642(14) 1.12532(7) 0.0383(8) Uani 1 1 d . . . . .
C54 C 0.10152(18) 0.08270(14) 1.10997(6) 0.0356(8) Uani 1 1 d . . . . .
C55 C 0.16902(18) 0.07258(15) 1.12434(7) 0.0386(8) Uani 1 1 d . . . . .
C56 C 0.16762(19) 0.06061(15) 1.15582(7) 0.0493(9) Uani 1 1 d . . . . .
H56 H 0.212506 0.052162 1.166188 0.059 Uiso 1 1 calc R U . . .
C57 C 0.1012(2) 0.06105(16) 1.17186(7) 0.0550(10) Uani 1 1 d . . . . .
H57 H 0.101120 0.051976 1.192827 0.066 Uiso 1 1 calc R U . . .
C58 C 0.03498(19) 0.07491(15) 1.15687(7) 0.0479(9) Uani 1 1 d . . . . .
H58 H -0.009769 0.076648 1.167863 0.057 Uiso 1 1 calc R U . . .
C59 C 0.24184(16) 0.07552(15) 1.10714(7) 0.0508(9) Uani 1 1 d . . . . .
H59A H 0.242072 0.035768 1.091938 0.061 Uiso 1 1 calc R U . . .
H59B H 0.282707 0.065771 1.121303 0.061 Uiso 1 1 calc R U . . .
C60 C 0.25630(16) 0.15024(17) 1.09118(7) 0.0411(8) Uani 1 1 d . . . . .
C61 C 0.26309(16) 0.21780(18) 1.10757(7) 0.0400(8) Uani 1 1 d . . . . .
C62 C 0.26982(16) 0.28830(17) 1.09356(7) 0.0410(8) Uani 1 1 d . . . . .
C63 C 0.27638(16) 0.28905(18) 1.06219(7) 0.0508(9) Uani 1 1 d . . . . .
H63 H 0.282691 0.334757 1.052164 0.061 Uiso 1 1 calc R U . . .
C64 C 0.27380(18) 0.2232(2) 1.04510(7) 0.0534(10) Uani 1 1 d D . . . .
C65 C 0.26269(16) 0.15475(19) 1.05979(7) 0.0501(9) Uani 1 1 d . . . . .
H65 H 0.259499 0.111032 1.048177 0.060 Uiso 1 1 calc R U . . .
O10 O -0.0555(3) 0.3240(4) 1.00073(13) 0.080(2) Uani 0.516(9) 1 d D . P A 1
O14 O 0.2894(4) 0.2774(5) 0.99709(14) 0.105(3) Uani 0.563(13) 1 d D . P B 1
C51 C -0.054(2) 0.2628(8) 1.01510(19) 0.060(9) Uani 0.516(9) 1 d D U P A 1
H51 H -0.059563 0.218018 1.004333 0.072 Uiso 0.516(9) 1 calc R U P A 1
C66 C 0.2797(19) 0.2170(8) 1.01144(19) 0.078(7) Uani 0.563(13) 1 d D U P B 1
H66 H 0.276373 0.170959 1.001457 0.093 Uiso 0.563(13) 1 calc R U P B 1
O10' O -0.0548(4) 0.2157(4) 0.99852(16) 0.093(3) Uani 0.484(9) 1 d D . P A 2
O14' O 0.2816(5) 0.1799(5) 0.9929(2) 0.104(4) Uani 0.437(13) 1 d D . P B 2
C51' C -0.048(3) 0.2725(9) 1.0153(2) 0.064(10) Uani 0.484(9) 1 d D U P A 2
H51' H -0.045641 0.320601 1.007009 0.077 Uiso 0.484(9) 1 calc R U P A 2
C66' C 0.283(2) 0.2340(10) 1.0116(2) 0.057(8) Uani 0.437(13) 1 d D U P B 2
H66' H 0.289387 0.282524 1.004122 0.068 Uiso 0.437(13) 1 calc R U P B 2
C67 C 0.26955(16) 0.36196(15) 1.11169(7) 0.0486(9) Uani 1 1 d . . . . .
H67A H 0.312059 0.361782 1.125608 0.058 Uiso 1 1 calc R U . . .
H67B H 0.276571 0.403383 1.097533 0.058 Uiso 1 1 calc R U . . .
C68 C 0.19939(18) 0.37580(15) 1.12978(7) 0.0417(8) Uani 1 1 d . . . . .
C69 C 0.12973(18) 0.38028(15) 1.11614(6) 0.0368(8) Uani 1 1 d . . . . .
C70 C 0.06409(18) 0.38855(15) 1.13249(7) 0.0414(8) Uani 1 1 d . . . . .
C71 C 0.0707(2) 0.39634(16) 1.16389(7) 0.0560(10) Uani 1 1 d . . . . .
H71 H 0.027307 0.402197 1.175563 0.067 Uiso 1 1 calc R U . . .
C72 C 0.1392(2) 0.39568(18) 1.17836(8) 0.0640(11) Uani 1 1 d . . . . .
H72 H 0.142562 0.403432 1.199366 0.077 Uiso 1 1 calc R U . . .
C73 C 0.2024(2) 0.38344(16) 1.16133(7) 0.0560(10) Uani 1 1 d . . . . .
H73 H 0.248645 0.380141 1.171158 0.067 Uiso 1 1 calc R U . . .
C74 C 0.10171(18) 0.02714(19) 1.06095(7) 0.0449(9) Uani 1 1 d . . . . .
C75 C 0.10753(17) 0.04114(18) 1.02775(7) 0.0432(9) Uani 1 1 d . . . . .
C76 C 0.1216(2) -0.02027(19) 1.00940(8) 0.0800(13) Uani 1 1 d . . . . .
H76 H 0.125431 -0.067901 1.018057 0.096 Uiso 1 1 calc R U . . .
C77 C 0.1299(2) -0.0113(2) 0.97821(9) 0.1017(16) Uani 1 1 d . . . . .
H77 H 0.141237 -0.052547 0.965967 0.122 Uiso 1 1 calc R U . . .
C78 C 0.1215(3) 0.0580(3) 0.96533(9) 0.1057(16) Uani 1 1 d . . . . .
H78 H 0.125988 0.063589 0.944243 0.127 Uiso 1 1 calc R U . . .
C79 C 0.1066(2) 0.1197(2) 0.98328(9) 0.0927(14) Uani 1 1 d . . . . .
H79 H 0.100660 0.166791 0.974317 0.111 Uiso 1 1 calc R U . . .
C80 C 0.10022(18) 0.1118(2) 1.01481(7) 0.0629(10) Uani 1 1 d . . . . .
H80 H 0.091152 0.153511 1.027096 0.076 Uiso 1 1 calc R U . . .
C81 C 0.11689(17) 0.43932(19) 1.06806(7) 0.0432(8) Uani 1 1 d . . . . .
C82 C 0.11730(17) 0.4294(2) 1.03449(7) 0.0482(9) Uani 1 1 d . . . . .
C83 C 0.12396(17) 0.3595(2) 1.02089(7) 0.0610(10) Uani 1 1 d . . . . .
H83 H 0.129117 0.316581 1.032844 0.073 Uiso 1 1 calc R U . . .
C84 C 0.1229(2) 0.3542(3) 0.98919(9) 0.0870(13) Uani 1 1 d . . . . .
H84 H 0.127816 0.307516 0.979795 0.104 Uiso 1 1 calc R U . . .
C85 C 0.1146(2) 0.4175(3) 0.97181(10) 0.1062(17) Uani 1 1 d . . . . .
H85 H 0.113160 0.413495 0.950586 0.127 Uiso 1 1 calc R U . . .
C86 C 0.1083(3) 0.4866(3) 0.98528(10) 0.132(2) Uani 1 1 d . . . . .
H86 H 0.102933 0.529363 0.973228 0.158 Uiso 1 1 calc R U . . .
C87 C 0.1099(2) 0.4929(2) 1.01671(9) 0.0906(14) Uani 1 1 d . . . . .
H87 H 0.105984 0.539889 1.025885 0.109 Uiso 1 1 calc R U . . .
C88 C -0.01213(16) 0.38893(15) 1.11736(7) 0.0473(8) Uani 1 1 d . . . . .
H88A H -0.015952 0.433096 1.104419 0.057 Uiso 1 1 calc R U . . .
H88B H -0.050478 0.392929 1.133062 0.057 Uiso 1 1 calc R 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
O1 C38 1.350(3) . ?
O1 C2 1.409(3) . ?
O2 C38 1.204(3) . ?
O3 C9 1.375(3) . ?
O3 H3 0.8200 . ?
O4 C14 1.212(4) . ?
O5 C31 1.352(3) . ?
O5 C21 1.412(3) . ?
O6 C31 1.200(3) . ?
O7 C24 1.385(3) . ?
O7 H7 0.8200 . ?
O8 C29 1.207(4) . ?
O9 C50 1.366(3) . ?
O9 H9 0.8200 . ?
O11 C74 1.367(3) . ?
O11 C54 1.421(3) . ?
O12 C74 1.204(3) . ?
O13 C61 1.363(3) . ?
O13 H13A 0.8200 . ?
O15 C81 1.359(3) . ?
O15 C69 1.414(3) . ?
O16 C81 1.211(3) . ?
C1 C6 1.391(3) . ?
C1 C2 1.394(3) . ?
C1 C7 1.535(3) . ?
C2 C3 1.391(4) . ?
C3 C4 1.392(4) . ?
C3 C30 1.542(3) . ?
C4 C5 1.371(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.507(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C13 1.384(3) . ?
C8 C9 1.386(4) . ?
C9 C10 1.376(4) . ?
C10 C11 1.373(4) . ?
C10 C15 1.506(4) . ?
C11 C12 1.377(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.384(4) . ?
C12 C14 1.465(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.526(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.389(4) . ?
C16 C21 1.396(4) . ?
C17 C18 1.387(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.383(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.385(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.389(4) . ?
C20 C22 1.520(4) . ?
C22 C23 1.518(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C28 1.375(4) . ?
C23 C24 1.382(4) . ?
C24 C25 1.372(4) . ?
C25 C26 1.378(4) . ?
C25 C30 1.501(4) . ?
C26 C27 1.370(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.382(4) . ?
C27 C29 1.465(4) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.484(4) . ?
C32 C33 1.363(4) . ?
C32 C37 1.383(4) . ?
C33 C34 1.377(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.366(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.360(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.389(4) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.468(4) . ?
C39 C40 1.369(4) . ?
C39 C44 1.378(4) . ?
C40 C41 1.379(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.364(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.351(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.384(4) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.374(4) . ?
C45 C50 1.397(4) . ?
C45 C52 1.530(3) . ?
C46 C47 1.397(4) . ?
C46 H46 0.9300 . ?
C47 C48 1.400(4) . ?
C47 C51 1.477(8) . ?
C47 C51' 1.475(8) . ?
C48 C49 1.365(4) . ?
C48 H48 0.9300 . ?
C49 C50 1.413(4) . ?
C49 C88 1.525(4) . ?
C52 C53 1.503(4) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.378(4) . ?
C53 C58 1.394(4) . ?
C54 C55 1.366(4) . ?
C55 C56 1.392(4) . ?
C55 C59 1.498(4) . ?
C56 C57 1.374(4) . ?
C56 H56 0.9300 . ?
C57 C58 1.369(4) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C59 C60 1.522(3) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 C65 1.378(4) . ?
C60 C61 1.404(3) . ?
C61 C62 1.400(4) . ?
C62 C63 1.375(4) . ?
C62 C67 1.531(3) . ?
C63 C64 1.390(4) . ?
C63 H63 0.9300 . ?
C64 C65 1.390(4) . ?
C64 C66 1.478(8) . ?
C64 C66' 1.484(9) . ?
C65 H65 0.9300 . ?
O10 C51 1.257(9) . ?
O14 C66 1.255(9) . ?
C51 H51 0.9300 . ?
C66 H66 0.9300 . ?
O10' C51' 1.254(9) . ?
O14' C66' 1.263(9) . ?
C51' H51' 0.9300 . ?
C66' H66' 0.9300 . ?
C67 C68 1.497(4) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 C69 1.377(4) . ?
C68 C73 1.386(4) . ?
C69 C70 1.376(4) . ?
C70 C71 1.384(4) . ?
C70 C88 1.508(4) . ?
C71 C72 1.373(4) . ?
C71 H71 0.9300 . ?
C72 C73 1.364(4) . ?
C72 H72 0.9300 . ?
C73 H73 0.9300 . ?
C74 C75 1.475(4) . ?
C75 C80 1.383(4) . ?
C75 C76 1.377(4) . ?
C76 C77 1.380(4) . ?
C76 H76 0.9300 . ?
C77 C78 1.363(5) . ?
C77 H77 0.9300 . ?
C78 C79 1.375(4) . ?
C78 H78 0.9300 . ?
C79 C80 1.389(4) . ?
C79 H79 0.9300 . ?
C80 H80 0.9300 . ?
C81 C82 1.477(4) . ?
C82 C87 1.376(4) . ?
C82 C83 1.383(4) . ?
C83 C84 1.388(4) . ?
C83 H83 0.9300 . ?
C84 C85 1.365(5) . ?
C84 H84 0.9300 . ?
C85 C86 1.367(5) . ?
C85 H85 0.9300 . ?
C86 C87 1.378(5) . ?
C86 H86 0.9300 . ?
C87 H87 0.9300 . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?

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
C38 O1 C2 117.6(2) . . ?
C9 O3 H3 109.5 . . ?
C31 O5 C21 117.7(2) . . ?
C24 O7 H7 109.5 . . ?
C50 O9 H9 109.5 . . ?
C74 O11 C54 115.5(2) . . ?
C61 O13 H13A 109.5 . . ?
C81 O15 C69 116.6(2) . . ?
C6 C1 C2 117.2(3) . . ?
C6 C1 C7 120.6(3) . . ?
C2 C1 C7 122.3(3) . . ?
C3 C2 C1 123.1(3) . . ?
C3 C2 O1 119.8(3) . . ?
C1 C2 O1 117.0(3) . . ?
C2 C3 C4 117.0(3) . . ?
C2 C3 C30 122.0(3) . . ?
C4 C3 C30 121.0(3) . . ?
C5 C4 C3 121.8(3) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 119.6(3) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C1 121.3(3) . . ?
C5 C6 H6 119.4 . . ?
C1 C6 H6 119.4 . . ?
C8 C7 C1 114.5(2) . . ?
C8 C7 H7A 108.6 . . ?
C1 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
C1 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C13 C8 C9 117.0(3) . . ?
C13 C8 C7 120.8(3) . . ?
C9 C8 C7 122.2(3) . . ?
O3 C9 C10 116.4(3) . . ?
O3 C9 C8 121.0(3) . . ?
C10 C9 C8 122.7(3) . . ?
C11 C10 C9 117.8(3) . . ?
C11 C10 C15 122.0(3) . . ?
C9 C10 C15 120.1(3) . . ?
C12 C11 C10 122.3(3) . . ?
C12 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
C11 C12 C13 117.9(3) . . ?
C11 C12 C14 120.7(3) . . ?
C13 C12 C14 121.5(3) . . ?
C8 C13 C12 122.2(3) . . ?
C8 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
O4 C14 C12 124.5(4) . . ?
O4 C14 H14 117.7 . . ?
C12 C14 H14 117.7 . . ?
C10 C15 C16 114.7(2) . . ?
C10 C15 H15A 108.6 . . ?
C16 C15 H15A 108.6 . . ?
C10 C15 H15B 108.6 . . ?
C16 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C17 C16 C21 117.1(3) . . ?
C17 C16 C15 119.9(3) . . ?
C21 C16 C15 123.0(3) . . ?
C18 C17 C16 120.6(3) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C17 120.5(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 120.9(3) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C21 117.2(3) . . ?
C19 C20 C22 120.7(3) . . ?
C21 C20 C22 122.1(3) . . ?
C20 C21 C16 123.6(3) . . ?
C20 C21 O5 117.6(3) . . ?
C16 C21 O5 118.6(3) . . ?
C23 C22 C20 115.2(2) . . ?
C23 C22 H22A 108.5 . . ?
C20 C22 H22A 108.5 . . ?
C23 C22 H22B 108.5 . . ?
C20 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
C28 C23 C24 116.8(3) . . ?
C28 C23 C22 121.6(3) . . ?
C24 C23 C22 121.6(3) . . ?
C25 C24 O7 117.1(3) . . ?
C25 C24 C23 123.0(3) . . ?
O7 C24 C23 119.9(3) . . ?
C24 C25 C26 117.9(3) . . ?
C24 C25 C30 120.5(3) . . ?
C26 C25 C30 121.6(3) . . ?
C27 C26 C25 121.5(3) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C26 C27 C28 118.5(3) . . ?
C26 C27 C29 120.6(3) . . ?
C28 C27 C29 120.9(3) . . ?
C23 C28 C27 122.3(3) . . ?
C23 C28 H28 118.9 . . ?
C27 C28 H28 118.9 . . ?
O8 C29 C27 124.8(4) . . ?
O8 C29 H29 117.6 . . ?
C27 C29 H29 117.6 . . ?
C25 C30 C3 113.9(2) . . ?
C25 C30 H30A 108.8 . . ?
C3 C30 H30A 108.8 . . ?
C25 C30 H30B 108.8 . . ?
C3 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
O6 C31 O5 122.1(3) . . ?
O6 C31 C32 125.3(3) . . ?
O5 C31 C32 112.5(3) . . ?
C33 C32 C37 120.2(3) . . ?
C33 C32 C31 122.1(3) . . ?
C37 C32 C31 117.6(3) . . ?
C32 C33 C34 120.1(4) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 120.2(4) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C36 C35 C34 120.0(4) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 120.6(4) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C36 C37 C32 118.8(4) . . ?
C36 C37 H37 120.6 . . ?
C32 C37 H37 120.6 . . ?
O2 C38 O1 121.7(3) . . ?
O2 C38 C39 124.7(3) . . ?
O1 C38 C39 113.5(3) . . ?
C40 C39 C44 119.9(3) . . ?
C40 C39 C38 121.8(3) . . ?
C44 C39 C38 118.3(3) . . ?
C39 C40 C41 120.0(3) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 119.7(4) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C43 C42 C41 120.7(4) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C42 C43 C44 120.3(4) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C39 C44 C43 119.3(4) . . ?
C39 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C46 C45 C50 117.4(3) . . ?
C46 C45 C52 120.9(3) . . ?
C50 C45 C52 121.6(3) . . ?
C45 C46 C47 122.1(3) . . ?
C45 C46 H46 118.9 . . ?
C47 C46 H46 118.9 . . ?
C48 C47 C46 118.5(3) . . ?
C48 C47 C51 123.8(6) . . ?
C46 C47 C51 117.7(6) . . ?
C48 C47 C51' 116.8(7) . . ?
C46 C47 C51' 124.6(7) . . ?
C49 C48 C47 121.8(3) . . ?
C49 C48 H48 119.1 . . ?
C47 C48 H48 119.1 . . ?
C48 C49 C50 117.6(3) . . ?
C48 C49 C88 121.1(3) . . ?
C50 C49 C88 121.3(3) . . ?
O9 C50 C45 122.4(3) . . ?
O9 C50 C49 115.2(3) . . ?
C45 C50 C49 122.3(3) . . ?
C53 C52 C45 113.4(2) . . ?
C53 C52 H52A 108.9 . . ?
C45 C52 H52A 108.9 . . ?
C53 C52 H52B 108.9 . . ?
C45 C52 H52B 108.9 . . ?
H52A C52 H52B 107.7 . . ?
C54 C53 C58 117.5(3) . . ?
C54 C53 C52 121.2(3) . . ?
C58 C53 C52 121.3(3) . . ?
C55 C54 C53 123.3(3) . . ?
C55 C54 O11 119.0(3) . . ?
C53 C54 O11 117.7(3) . . ?
C54 C55 C56 117.3(3) . . ?
C54 C55 C59 121.6(3) . . ?
C56 C55 C59 121.1(3) . . ?
C57 C56 C55 121.2(3) . . ?
C57 C56 H56 119.4 . . ?
C55 C56 H56 119.4 . . ?
C58 C57 C56 119.7(3) . . ?
C58 C57 H57 120.1 . . ?
C56 C57 H57 120.1 . . ?
C57 C58 C53 120.8(3) . . ?
C57 C58 H58 119.6 . . ?
C53 C58 H58 119.6 . . ?
C55 C59 C60 114.0(2) . . ?
C55 C59 H59A 108.8 . . ?
C60 C59 H59A 108.8 . . ?
C55 C59 H59B 108.8 . . ?
C60 C59 H59B 108.8 . . ?
H59A C59 H59B 107.7 . . ?
C65 C60 C61 116.8(3) . . ?
C65 C60 C59 121.4(3) . . ?
C61 C60 C59 121.8(3) . . ?
O13 C61 C62 121.7(3) . . ?
O13 C61 C60 114.9(3) . . ?
C62 C61 C60 123.4(3) . . ?
C63 C62 C61 116.8(3) . . ?
C63 C62 C67 120.5(3) . . ?
C61 C62 C67 122.6(3) . . ?
C62 C63 C64 121.6(3) . . ?
C62 C63 H63 119.2 . . ?
C64 C63 H63 119.2 . . ?
C63 C64 C65 119.6(3) . . ?
C63 C64 C66 126.5(7) . . ?
C65 C64 C66 113.9(6) . . ?
C63 C64 C66' 114.6(7) . . ?
C65 C64 C66' 125.7(7) . . ?
C60 C65 C64 121.5(3) . . ?
C60 C65 H65 119.3 . . ?
C64 C65 H65 119.3 . . ?
O10 C51 C47 121.6(11) . . ?
O10 C51 H51 119.2 . . ?
C47 C51 H51 119.2 . . ?
O14 C66 C64 116.3(11) . . ?
O14 C66 H66 121.8 . . ?
C64 C66 H66 121.8 . . ?
O10' C51' C47 117.6(11) . . ?
O10' C51' H51' 121.2 . . ?
C47 C51' H51' 121.2 . . ?
O14' C66' C64 122.5(13) . . ?
O14' C66' H66' 118.8 . . ?
C64 C66' H66' 118.8 . . ?
C68 C67 C62 114.6(2) . . ?
C68 C67 H67A 108.6 . . ?
C62 C67 H67A 108.6 . . ?
C68 C67 H67B 108.6 . . ?
C62 C67 H67B 108.6 . . ?
H67A C67 H67B 107.6 . . ?
C69 C68 C73 117.3(3) . . ?
C69 C68 C67 122.0(3) . . ?
C73 C68 C67 120.6(3) . . ?
C70 C69 C68 123.0(3) . . ?
C70 C69 O15 120.0(3) . . ?
C68 C69 O15 117.0(3) . . ?
C69 C70 C71 117.0(3) . . ?
C69 C70 C88 122.4(3) . . ?
C71 C70 C88 120.7(3) . . ?
C72 C71 C70 122.0(3) . . ?
C72 C71 H71 119.0 . . ?
C70 C71 H71 119.0 . . ?
C73 C72 C71 118.8(3) . . ?
C73 C72 H72 120.6 . . ?
C71 C72 H72 120.6 . . ?
C72 C73 C68 121.8(3) . . ?
C72 C73 H73 119.1 . . ?
C68 C73 H73 119.1 . . ?
O12 C74 O11 122.4(3) . . ?
O12 C74 C75 125.0(3) . . ?
O11 C74 C75 112.6(3) . . ?
C80 C75 C76 119.9(3) . . ?
C80 C75 C74 123.2(3) . . ?
C76 C75 C74 116.8(3) . . ?
C75 C76 C77 120.1(3) . . ?
C75 C76 H76 119.9 . . ?
C77 C76 H76 119.9 . . ?
C78 C77 C76 120.0(4) . . ?
C78 C77 H77 120.0 . . ?
C76 C77 H77 120.0 . . ?
C77 C78 C79 120.5(4) . . ?
C77 C78 H78 119.8 . . ?
C79 C78 H78 119.8 . . ?
C78 C79 C80 120.0(4) . . ?
C78 C79 H79 120.0 . . ?
C80 C79 H79 120.0 . . ?
C75 C80 C79 119.3(3) . . ?
C75 C80 H80 120.3 . . ?
C79 C80 H80 120.3 . . ?
O16 C81 O15 122.0(3) . . ?
O16 C81 C82 124.2(3) . . ?
O15 C81 C82 113.8(3) . . ?
C87 C82 C83 120.2(3) . . ?
C87 C82 C81 117.6(3) . . ?
C83 C82 C81 122.3(3) . . ?
C82 C83 C84 119.3(3) . . ?
C82 C83 H83 120.4 . . ?
C84 C83 H83 120.4 . . ?
C85 C84 C83 120.0(4) . . ?
C85 C84 H84 120.0 . . ?
C83 C84 H84 120.0 . . ?
C86 C85 C84 120.7(5) . . ?
C86 C85 H85 119.7 . . ?
C84 C85 H85 119.7 . . ?
C85 C86 C87 120.0(4) . . ?
C85 C86 H86 120.0 . . ?
C87 C86 H86 120.0 . . ?
C86 C87 C82 119.9(4) . . ?
C86 C87 H87 120.1 . . ?
C82 C87 H87 120.1 . . ?
C70 C88 C49 113.9(2) . . ?
C70 C88 H88A 108.8 . . ?
C49 C88 H88A 108.8 . . ?
C70 C88 H88B 108.8 . . ?
C49 C88 H88B 108.8 . . ?
H88A C88 H88B 107.7 . . ?

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
C6 C1 C2 C3 -2.0(4) . . . . ?
C7 C1 C2 C3 177.3(3) . . . . ?
C6 C1 C2 O1 -179.1(2) . . . . ?
C7 C1 C2 O1 0.1(4) . . . . ?
C38 O1 C2 C3 78.2(3) . . . . ?
C38 O1 C2 C1 -104.6(3) . . . . ?
C1 C2 C3 C4 1.5(4) . . . . ?
O1 C2 C3 C4 178.5(3) . . . . ?
C1 C2 C3 C30 -176.7(3) . . . . ?
O1 C2 C3 C30 0.3(4) . . . . ?
C2 C3 C4 C5 -0.8(4) . . . . ?
C30 C3 C4 C5 177.5(3) . . . . ?
C3 C4 C5 C6 0.6(5) . . . . ?
C4 C5 C6 C1 -1.2(5) . . . . ?
C2 C1 C6 C5 1.8(4) . . . . ?
C7 C1 C6 C5 -177.5(3) . . . . ?
C6 C1 C7 C8 113.8(3) . . . . ?
C2 C1 C7 C8 -65.5(4) . . . . ?
C1 C7 C8 C13 128.6(3) . . . . ?
C1 C7 C8 C9 -53.0(4) . . . . ?
C13 C8 C9 O3 175.3(2) . . . . ?
C7 C8 C9 O3 -3.1(4) . . . . ?
C13 C8 C9 C10 -3.5(4) . . . . ?
C7 C8 C9 C10 178.1(3) . . . . ?
O3 C9 C10 C11 -175.2(2) . . . . ?
C8 C9 C10 C11 3.6(4) . . . . ?
O3 C9 C10 C15 5.2(4) . . . . ?
C8 C9 C10 C15 -176.0(3) . . . . ?
C9 C10 C11 C12 -1.3(4) . . . . ?
C15 C10 C11 C12 178.2(3) . . . . ?
C10 C11 C12 C13 -0.8(5) . . . . ?
C10 C11 C12 C14 -180.0(3) . . . . ?
C9 C8 C13 C12 1.2(4) . . . . ?
C7 C8 C13 C12 179.6(3) . . . . ?
C11 C12 C13 C8 0.9(4) . . . . ?
C14 C12 C13 C8 -180.0(3) . . . . ?
C11 C12 C14 O4 -177.0(4) . . . . ?
C13 C12 C14 O4 3.9(6) . . . . ?
C11 C10 C15 C16 -123.7(3) . . . . ?
C9 C10 C15 C16 55.8(4) . . . . ?
C10 C15 C16 C17 -120.2(3) . . . . ?
C10 C15 C16 C21 57.9(4) . . . . ?
C21 C16 C17 C18 -1.6(4) . . . . ?
C15 C16 C17 C18 176.6(3) . . . . ?
C16 C17 C18 C19 0.3(5) . . . . ?
C17 C18 C19 C20 0.7(5) . . . . ?
C18 C19 C20 C21 -0.2(5) . . . . ?
C18 C19 C20 C22 -179.0(3) . . . . ?
C19 C20 C21 C16 -1.2(5) . . . . ?
C22 C20 C21 C16 177.5(3) . . . . ?
C19 C20 C21 O5 -177.3(2) . . . . ?
C22 C20 C21 O5 1.4(4) . . . . ?
C17 C16 C21 C20 2.2(4) . . . . ?
C15 C16 C21 C20 -176.0(3) . . . . ?
C17 C16 C21 O5 178.2(3) . . . . ?
C15 C16 C21 O5 0.1(4) . . . . ?
C31 O5 C21 C20 -106.4(3) . . . . ?
C31 O5 C21 C16 77.3(4) . . . . ?
C19 C20 C22 C23 114.3(3) . . . . ?
C21 C20 C22 C23 -64.5(4) . . . . ?
C20 C22 C23 C28 124.8(3) . . . . ?
C20 C22 C23 C24 -54.7(4) . . . . ?
C28 C23 C24 C25 -2.6(4) . . . . ?
C22 C23 C24 C25 177.0(3) . . . . ?
C28 C23 C24 O7 175.8(3) . . . . ?
C22 C23 C24 O7 -4.7(4) . . . . ?
O7 C24 C25 C26 -175.1(2) . . . . ?
C23 C24 C25 C26 3.3(4) . . . . ?
O7 C24 C25 C30 6.4(4) . . . . ?
C23 C24 C25 C30 -175.2(3) . . . . ?
C24 C25 C26 C27 -1.2(4) . . . . ?
C30 C25 C26 C27 177.3(3) . . . . ?
C25 C26 C27 C28 -1.4(5) . . . . ?
C25 C26 C27 C29 179.9(3) . . . . ?
C24 C23 C28 C27 -0.2(4) . . . . ?
C22 C23 C28 C27 -179.8(3) . . . . ?
C26 C27 C28 C23 2.1(5) . . . . ?
C29 C27 C28 C23 -179.2(3) . . . . ?
C26 C27 C29 O8 -178.0(4) . . . . ?
C28 C27 C29 O8 3.4(6) . . . . ?
C24 C25 C30 C3 56.5(4) . . . . ?
C26 C25 C30 C3 -121.9(3) . . . . ?
C2 C3 C30 C25 59.3(4) . . . . ?
C4 C3 C30 C25 -118.9(3) . . . . ?
C21 O5 C31 O6 3.4(5) . . . . ?
C21 O5 C31 C32 -175.7(2) . . . . ?
O6 C31 C32 C33 166.5(3) . . . . ?
O5 C31 C32 C33 -14.5(4) . . . . ?
O6 C31 C32 C37 -14.0(5) . . . . ?
O5 C31 C32 C37 165.0(3) . . . . ?
C37 C32 C33 C34 2.9(5) . . . . ?
C31 C32 C33 C34 -177.6(3) . . . . ?
C32 C33 C34 C35 -4.2(6) . . . . ?
C33 C34 C35 C36 2.4(6) . . . . ?
C34 C35 C36 C37 0.7(6) . . . . ?
C35 C36 C37 C32 -2.0(6) . . . . ?
C33 C32 C37 C36 0.2(5) . . . . ?
C31 C32 C37 C36 -179.3(3) . . . . ?
C2 O1 C38 O2 2.1(4) . . . . ?
C2 O1 C38 C39 -179.0(2) . . . . ?
O2 C38 C39 C40 164.6(3) . . . . ?
O1 C38 C39 C40 -14.2(4) . . . . ?
O2 C38 C39 C44 -13.4(5) . . . . ?
O1 C38 C39 C44 167.8(3) . . . . ?
C44 C39 C40 C41 2.0(5) . . . . ?
C38 C39 C40 C41 -176.0(3) . . . . ?
C39 C40 C41 C42 -3.0(6) . . . . ?
C40 C41 C42 C43 1.5(7) . . . . ?
C41 C42 C43 C44 0.9(7) . . . . ?
C40 C39 C44 C43 0.4(5) . . . . ?
C38 C39 C44 C43 178.5(3) . . . . ?
C42 C43 C44 C39 -1.9(6) . . . . ?
C50 C45 C46 C47 -0.7(4) . . . . ?
C52 C45 C46 C47 -179.3(3) . . . . ?
C45 C46 C47 C48 2.8(5) . . . . ?
C45 C46 C47 C51 -177.2(19) . . . . ?
C45 C46 C47 C51' 178(2) . . . . ?
C46 C47 C48 C49 -1.0(5) . . . . ?
C51 C47 C48 C49 179(2) . . . . ?
C51' C47 C48 C49 -177(2) . . . . ?
C47 C48 C49 C50 -2.7(5) . . . . ?
C47 C48 C49 C88 175.3(3) . . . . ?
C46 C45 C50 O9 176.3(3) . . . . ?
C52 C45 C50 O9 -5.1(4) . . . . ?
C46 C45 C50 C49 -3.3(4) . . . . ?
C52 C45 C50 C49 175.2(3) . . . . ?
C48 C49 C50 O9 -174.7(3) . . . . ?
C88 C49 C50 O9 7.3(4) . . . . ?
C48 C49 C50 C45 5.0(4) . . . . ?
C88 C49 C50 C45 -173.0(3) . . . . ?
C46 C45 C52 C53 116.9(3) . . . . ?
C50 C45 C52 C53 -61.7(4) . . . . ?
C45 C52 C53 C54 -62.9(3) . . . . ?
C45 C52 C53 C58 116.0(3) . . . . ?
C58 C53 C54 C55 -3.8(4) . . . . ?
C52 C53 C54 C55 175.2(3) . . . . ?
C58 C53 C54 O11 178.1(2) . . . . ?
C52 C53 C54 O11 -2.9(4) . . . . ?
C74 O11 C54 C55 83.5(3) . . . . ?
C74 O11 C54 C53 -98.3(3) . . . . ?
C53 C54 C55 C56 4.4(4) . . . . ?
O11 C54 C55 C56 -177.6(2) . . . . ?
C53 C54 C55 C59 -174.6(3) . . . . ?
O11 C54 C55 C59 3.5(4) . . . . ?
C54 C55 C56 C57 -1.8(4) . . . . ?
C59 C55 C56 C57 177.2(3) . . . . ?
C55 C56 C57 C58 -1.3(5) . . . . ?
C56 C57 C58 C53 1.9(5) . . . . ?
C54 C53 C58 C57 0.5(4) . . . . ?
C52 C53 C58 C57 -178.4(3) . . . . ?
C54 C55 C59 C60 59.9(4) . . . . ?
C56 C55 C59 C60 -119.0(3) . . . . ?
C55 C59 C60 C65 -117.5(3) . . . . ?
C55 C59 C60 C61 61.9(4) . . . . ?
C65 C60 C61 O13 -174.7(3) . . . . ?
C59 C60 C61 O13 5.9(4) . . . . ?
C65 C60 C61 C62 5.2(5) . . . . ?
C59 C60 C61 C62 -174.2(3) . . . . ?
O13 C61 C62 C63 174.2(3) . . . . ?
C60 C61 C62 C63 -5.7(5) . . . . ?
O13 C61 C62 C67 -6.2(4) . . . . ?
C60 C61 C62 C67 174.0(3) . . . . ?
C61 C62 C63 C64 2.2(5) . . . . ?
C67 C62 C63 C64 -177.4(3) . . . . ?
C62 C63 C64 C65 1.4(5) . . . . ?
C62 C63 C64 C66 179.6(17) . . . . ?
C62 C63 C64 C66' -179.3(17) . . . . ?
C61 C60 C65 C64 -1.3(4) . . . . ?
C59 C60 C65 C64 178.2(3) . . . . ?
C63 C64 C65 C60 -1.9(5) . . . . ?
C66 C64 C65 C60 179.7(15) . . . . ?
C66' C64 C65 C60 178.9(19) . . . . ?
C48 C47 C51 O10 0(4) . . . . ?
C46 C47 C51 O10 180(2) . . . . ?
C63 C64 C66 O14 1(3) . . . . ?
C65 C64 C66 O14 179.7(17) . . . . ?
C48 C47 C51' O10' 179(2) . . . . ?
C46 C47 C51' O10' 3(4) . . . . ?
C63 C64 C66' O14' -180(2) . . . . ?
C65 C64 C66' O14' -1(4) . . . . ?
C63 C62 C67 C68 119.3(3) . . . . ?
C61 C62 C67 C68 -60.3(4) . . . . ?
C62 C67 C68 C69 -59.4(4) . . . . ?
C62 C67 C68 C73 119.6(3) . . . . ?
C73 C68 C69 C70 -2.9(4) . . . . ?
C67 C68 C69 C70 176.1(3) . . . . ?
C73 C68 C69 O15 178.4(2) . . . . ?
C67 C68 C69 O15 -2.6(4) . . . . ?
C81 O15 C69 C70 77.5(3) . . . . ?
C81 O15 C69 C68 -103.8(3) . . . . ?
C68 C69 C70 C71 3.3(4) . . . . ?
O15 C69 C70 C71 -178.1(2) . . . . ?
C68 C69 C70 C88 -176.4(3) . . . . ?
O15 C69 C70 C88 2.2(4) . . . . ?
C69 C70 C71 C72 -0.2(5) . . . . ?
C88 C70 C71 C72 179.5(3) . . . . ?
C70 C71 C72 C73 -3.1(5) . . . . ?
C71 C72 C73 C68 3.6(5) . . . . ?
C69 C68 C73 C72 -0.6(5) . . . . ?
C67 C68 C73 C72 -179.6(3) . . . . ?
C54 O11 C74 O12 3.8(4) . . . . ?
C54 O11 C74 C75 -174.7(3) . . . . ?
O12 C74 C75 C80 171.8(3) . . . . ?
O11 C74 C75 C80 -9.8(4) . . . . ?
O12 C74 C75 C76 -8.8(5) . . . . ?
O11 C74 C75 C76 169.7(3) . . . . ?
C80 C75 C76 C77 1.4(6) . . . . ?
C74 C75 C76 C77 -178.1(3) . . . . ?
C75 C76 C77 C78 -2.4(7) . . . . ?
C76 C77 C78 C79 1.6(7) . . . . ?
C77 C78 C79 C80 0.3(7) . . . . ?
C76 C75 C80 C79 0.5(5) . . . . ?
C74 C75 C80 C79 180.0(3) . . . . ?
C78 C79 C80 C75 -1.4(6) . . . . ?
C69 O15 C81 O16 -2.7(4) . . . . ?
C69 O15 C81 C82 178.3(3) . . . . ?
O16 C81 C82 C87 3.4(5) . . . . ?
O15 C81 C82 C87 -177.6(3) . . . . ?
O16 C81 C82 C83 -175.9(3) . . . . ?
O15 C81 C82 C83 3.1(4) . . . . ?
C87 C82 C83 C84 -0.2(5) . . . . ?
C81 C82 C83 C84 179.1(3) . . . . ?
C82 C83 C84 C85 -0.6(6) . . . . ?
C83 C84 C85 C86 0.9(7) . . . . ?
C84 C85 C86 C87 -0.4(8) . . . . ?
C85 C86 C87 C82 -0.5(7) . . . . ?
C83 C82 C87 C86 0.7(6) . . . . ?
C81 C82 C87 C86 -178.6(4) . . . . ?
C69 C70 C88 C49 55.8(4) . . . . ?
C71 C70 C88 C49 -124.0(3) . . . . ?
C48 C49 C88 C70 -113.8(3) . . . . ?
C50 C49 C88 C70 64.1(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O9 H9 O6 0.82 2.48 3.070(3) 130.3 4_457 yes
O13 H13A O2 0.82 2.35 2.930(3) 128.7 4_557 yes
C5 H5 O10^a 0.93 2.58 3.474(6) 161.6 . yes
C6 H6 O16 0.93 2.40 3.282(4) 157.9 5_567 yes
C7 H7B O16 0.97 2.60 3.506(4) 156.2 5_567 yes
C18 H18 O14^a 0.93 2.40 3.261(8) 154.9 . yes
C42 H42 O9 0.93 2.52 3.408(4) 160.5 7_565 yes
C58 H58 O6 0.93 2.54 3.370(4) 148.3 4_457 yes
C67 H67A O2 0.97 2.58 3.424(4) 145.2 4_557 yes
C73 H73 O2 0.93 2.56 3.352(4) 142.8 4_557 yes

_refine_diff_density_max         0.233
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.044



# start Validation Reply Form
_vrf_RINTA01_17                  
;
PROBLEM: The value of Rint is greater than 0.18, Rint given 0.197. 
RESPONSE: For this alert and related:For this compound, 
only crystals of low quality
{Rint = 0.197}could be grown and 
the crystal diffracted poorly. 
;

_vrf_PLAT420_17                  
;
PROBLEM: D-H Without Acceptor O3 -- H3 D-H Without Acceptor O7 -- H7 ... Please Check 
RESPONSE: The H-bond acceptor of O3 -- H3 and O7 -- H7 should be  disordered solvent molecules, which have been squeezed by PLATON (Spek, 2009).
;
# end Validation Reply Form
