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

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

data_t
_database_code_depnum_ccdc_archive 'CCDC 2190445'
loop_
_audit_author_name
_audit_author_address
'Fluorene-Based Spirolactone'
;Huaibei Normal University 
China
;
_audit_update_record             
;
2022-07-15 deposited with the CCDC.	2022-11-21 downloaded from the CCDC.
;
_audit_creation_date             2021-11-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.07(C28 H18 O2)'
_chemical_formula_sum            'C1.84 H1.18 O0.13'
_chemical_formula_weight         25.34
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

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

_cell_length_a                   9.6733(8)
_cell_length_b                   16.5836(12)
_cell_length_c                   12.9056(11)
_cell_angle_alpha                90
_cell_angle_beta                 92.333(2)
_cell_angle_gamma                90
_cell_volume                     2068.6(3)
_cell_formula_units_Z            61
_cell_measurement_reflns_used    3361
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0598 before and 0.0456 after correction.
The Ratio of minimum to maximum transmission is 0.9370.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            59843
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         2.456
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3551
_reflns_number_total             4742
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4742
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0524
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1040P)²+0.4250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1544
_refine_ls_wR_factor_ref         0.1789
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14), C15(H15),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.59326(13) 0.61237(7) 0.15155(9) 0.0576(3) Uani 1 1 d . . . . .
O2 O 0.40453(13) 0.56850(9) 0.06391(10) 0.0683(4) Uani 1 1 d . . . . .
C1 C 0.48860(17) 0.55917(10) 0.13437(12) 0.0528(4) Uani 1 1 d . . . . .
C2 C 0.50145(16) 0.49380(9) 0.21223(11) 0.0480(4) Uani 1 1 d . . . . .
C3 C 0.61653(16) 0.50683(9) 0.27120(11) 0.0460(3) Uani 1 1 d . . . . .
C4 C 0.67892(16) 0.58674(9) 0.24122(12) 0.0496(4) Uani 1 1 d . . . . .
C5 C 0.82996(19) 0.58693(11) 0.21336(13) 0.0590(4) Uani 1 1 d . . . . .
C6 C 0.8965(3) 0.53511(16) 0.14838(17) 0.0868(7) Uani 1 1 d . . . . .
H6 H 0.8498 0.4933 0.1141 0.104 Uiso 1 1 calc R . . . .
C7 C 1.0398(3) 0.5486(2) 0.1363(2) 0.1094(11) Uani 1 1 d . . . . .
H7 H 1.0894 0.5142 0.0947 0.131 Uiso 1 1 calc R . . . .
C8 C 1.1064(3) 0.6124(3) 0.1859(2) 0.1092(11) Uani 1 1 d . . . . .
H8 H 1.1999 0.6207 0.1757 0.131 Uiso 1 1 calc R . . . .
C9 C 1.0393(2) 0.66319(18) 0.24906(17) 0.0866(7) Uani 1 1 d . . . . .
H9 H 1.0856 0.7061 0.2812 0.104 Uiso 1 1 calc R . . . .
C10 C 0.90027(18) 0.64971(12) 0.26456(14) 0.0604(5) Uani 1 1 d . . . . .
C11 C 0.80554(18) 0.69046(10) 0.33300(13) 0.0550(4) Uani 1 1 d . . . . .
C12 C 0.8248(2) 0.75474(12) 0.40230(16) 0.0705(5) Uani 1 1 d . . . . .
H12 H 0.9094 0.7813 0.4082 0.085 Uiso 1 1 calc R . . . .
C13 C 0.7170(3) 0.77801(13) 0.46134(17) 0.0789(6) Uani 1 1 d . . . . .
H13 H 0.7286 0.8210 0.5072 0.095 Uiso 1 1 calc R . . . .
C14 C 0.5928(2) 0.73869(14) 0.45350(17) 0.0766(6) Uani 1 1 d . . . . .
H14 H 0.5219 0.7545 0.4957 0.092 Uiso 1 1 calc R . . . .
C15 C 0.57004(19) 0.67574(12) 0.38408(15) 0.0629(5) Uani 1 1 d . . . . .
H15 H 0.4848 0.6498 0.3786 0.075 Uiso 1 1 calc R . . . .
C16 C 0.67729(16) 0.65257(9) 0.32328(13) 0.0502(4) Uani 1 1 d . . . . .
C17 C 0.39165(17) 0.43269(10) 0.21938(12) 0.0512(4) Uani 1 1 d . . . . .
C18 C 0.3342(2) 0.39510(12) 0.13144(15) 0.0642(5) Uani 1 1 d . . . . .
H18 H 0.3700 0.4053 0.0669 0.077 Uiso 1 1 calc R . . . .
C19 C 0.2243(2) 0.34276(14) 0.1396(2) 0.0825(6) Uani 1 1 d . . . . .
H19 H 0.1869 0.3174 0.0806 0.099 Uiso 1 1 calc R . . . .
C20 C 0.1696(3) 0.32778(15) 0.2345(2) 0.0871(7) Uani 1 1 d . . . . .
H20 H 0.0941 0.2934 0.2392 0.105 Uiso 1 1 calc R . . . .
C21 C 0.2265(3) 0.36347(15) 0.32181(19) 0.0840(6) Uani 1 1 d . . . . .
H21 H 0.1906 0.3526 0.3861 0.101 Uiso 1 1 calc R . . . .
C22 C 0.3371(2) 0.41561(13) 0.31466(14) 0.0683(5) Uani 1 1 d . . . . .
H22 H 0.3754 0.4395 0.3744 0.082 Uiso 1 1 calc R . . . .
C23 C 0.68646(16) 0.45385(9) 0.34857(11) 0.0471(3) Uani 1 1 d . . . . .
C24 C 0.6849(2) 0.37118(11) 0.33315(15) 0.0701(5) Uani 1 1 d . . . . .
H24 H 0.6335 0.3498 0.2772 0.084 Uiso 1 1 calc R . . . .
C25 C 0.7582(3) 0.32005(13) 0.39948(17) 0.0836(7) Uani 1 1 d . . . . .
H25 H 0.7573 0.2648 0.3873 0.100 Uiso 1 1 calc R . . . .
C26 C 0.8321(3) 0.35048(14) 0.48285(16) 0.0803(6) Uani 1 1 d . . . . .
H26 H 0.8819 0.3161 0.5273 0.096 Uiso 1 1 calc R . . . .
C27 C 0.8327(3) 0.43141(14) 0.50080(17) 0.0860(7) Uani 1 1 d . . . . .
H27 H 0.8814 0.4520 0.5585 0.103 Uiso 1 1 calc R . . . .
C28 C 0.7616(2) 0.48321(11) 0.43394(14) 0.0693(5) Uani 1 1 d . . . . .
H28 H 0.7642 0.5384 0.4465 0.083 Uiso 1 1 calc R . . . .


_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 C1 1.354(2) . ?
O1 C4 1.4589(19) . ?
O2 C1 1.205(2) . ?
C1 C2 1.480(2) . ?
C2 C3 1.340(2) . ?
C2 C17 1.474(2) . ?
C3 C4 1.513(2) . ?
C3 C23 1.474(2) . ?
C4 C5 1.519(2) . ?
C4 C16 1.522(2) . ?
C5 C6 1.379(3) . ?
C5 C10 1.395(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.419(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.382(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.355(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.386(3) . ?
C10 C11 1.464(3) . ?
C11 C12 1.399(3) . ?
C11 C16 1.392(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.372(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.368(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.387(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.381(2) . ?
C17 C18 1.391(2) . ?
C17 C22 1.387(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.380(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.376(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.369(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.382(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.385(2) . ?
C23 C28 1.383(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.381(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.364(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.362(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.381(3) . ?
C28 H28 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
C1 O1 C4 109.68(11) . . ?
O1 C1 C2 108.93(13) . . ?
O2 C1 O1 121.13(15) . . ?
O2 C1 C2 129.93(17) . . ?
C3 C2 C1 108.20(14) . . ?
C3 C2 C17 131.25(14) . . ?
C17 C2 C1 120.36(14) . . ?
C2 C3 C4 109.07(13) . . ?
C2 C3 C23 129.53(15) . . ?
C23 C3 C4 121.24(13) . . ?
O1 C4 C3 103.79(12) . . ?
O1 C4 C5 109.41(12) . . ?
O1 C4 C16 108.76(12) . . ?
C3 C4 C5 117.38(13) . . ?
C3 C4 C16 115.78(12) . . ?
C5 C4 C16 101.57(14) . . ?
C6 C5 C4 128.4(2) . . ?
C6 C5 C10 121.5(2) . . ?
C10 C5 C4 110.15(15) . . ?
C5 C6 H6 121.6 . . ?
C5 C6 C7 116.8(3) . . ?
C7 C6 H6 121.6 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.6(2) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 122.0(2) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 H9 120.7 . . ?
C8 C9 C10 118.5(3) . . ?
C10 C9 H9 120.7 . . ?
C5 C10 C11 108.98(15) . . ?
C9 C10 C5 120.6(2) . . ?
C9 C10 C11 130.4(2) . . ?
C12 C11 C10 131.85(17) . . ?
C16 C11 C10 108.35(16) . . ?
C16 C11 C12 119.78(17) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 119.01(19) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.7(2) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.5(2) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 120.9 . . ?
C16 C15 C14 118.26(19) . . ?
C16 C15 H15 120.9 . . ?
C11 C16 C4 110.63(14) . . ?
C15 C16 C4 128.65(16) . . ?
C15 C16 C11 120.72(16) . . ?
C18 C17 C2 121.48(15) . . ?
C22 C17 C2 119.80(15) . . ?
C22 C17 C18 118.58(17) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.20(19) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.5(2) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.9(2) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.1(2) . . ?
C22 C21 H21 119.9 . . ?
C17 C22 H22 119.7 . . ?
C21 C22 C17 120.70(19) . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C3 119.38(14) . . ?
C28 C23 C3 122.79(15) . . ?
C28 C23 C24 117.72(15) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.09(17) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.10(19) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.82(18) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.54(18) . . ?
C28 C27 H27 119.7 . . ?
C23 C28 H28 119.6 . . ?
C27 C28 C23 120.71(17) . . ?
C27 C28 H28 119.6 . . ?

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 -2.88(17) . . . . ?
O1 C1 C2 C17 172.74(13) . . . . ?
O1 C4 C5 C6 -70.8(2) . . . . ?
O1 C4 C5 C10 109.40(15) . . . . ?
O1 C4 C16 C11 -109.93(14) . . . . ?
O1 C4 C16 C15 70.5(2) . . . . ?
O2 C1 C2 C3 176.18(17) . . . . ?
O2 C1 C2 C17 -8.2(3) . . . . ?
C1 O1 C4 C3 3.92(16) . . . . ?
C1 O1 C4 C5 129.98(14) . . . . ?
C1 O1 C4 C16 -119.88(14) . . . . ?
C1 C2 C3 C4 5.33(17) . . . . ?
C1 C2 C3 C23 -169.98(14) . . . . ?
C1 C2 C17 C18 46.2(2) . . . . ?
C1 C2 C17 C22 -129.47(18) . . . . ?
C2 C3 C4 O1 -5.76(16) . . . . ?
C2 C3 C4 C5 -126.60(15) . . . . ?
C2 C3 C4 C16 113.33(15) . . . . ?
C2 C3 C23 C24 34.0(2) . . . . ?
C2 C3 C23 C28 -150.01(18) . . . . ?
C2 C17 C18 C19 -174.96(18) . . . . ?
C2 C17 C22 C21 174.6(2) . . . . ?
C3 C2 C17 C18 -139.35(18) . . . . ?
C3 C2 C17 C22 45.0(3) . . . . ?
C3 C4 C5 C6 47.0(2) . . . . ?
C3 C4 C5 C10 -132.75(15) . . . . ?
C3 C4 C16 C11 133.73(14) . . . . ?
C3 C4 C16 C15 -45.8(2) . . . . ?
C3 C23 C24 C25 174.9(2) . . . . ?
C3 C23 C28 C27 -175.8(2) . . . . ?
C4 O1 C1 O2 179.89(15) . . . . ?
C4 O1 C1 C2 -0.95(16) . . . . ?
C4 C3 C23 C24 -140.86(17) . . . . ?
C4 C3 C23 C28 35.2(2) . . . . ?
C4 C5 C6 C7 -179.60(18) . . . . ?
C4 C5 C10 C9 -178.36(15) . . . . ?
C4 C5 C10 C11 3.72(18) . . . . ?
C5 C4 C16 C11 5.40(16) . . . . ?
C5 C4 C16 C15 -174.16(17) . . . . ?
C5 C6 C7 C8 -1.7(4) . . . . ?
C5 C10 C11 C12 178.11(17) . . . . ?
C5 C10 C11 C16 -0.14(18) . . . . ?
C6 C5 C10 C9 1.9(3) . . . . ?
C6 C5 C10 C11 -176.06(16) . . . . ?
C6 C7 C8 C9 1.4(4) . . . . ?
C7 C8 C9 C10 0.7(4) . . . . ?
C8 C9 C10 C5 -2.2(3) . . . . ?
C8 C9 C10 C11 175.17(19) . . . . ?
C9 C10 C11 C12 0.5(3) . . . . ?
C9 C10 C11 C16 -177.79(18) . . . . ?
C10 C5 C6 C7 0.1(3) . . . . ?
C10 C11 C12 C13 -176.59(18) . . . . ?
C10 C11 C16 C4 -3.51(17) . . . . ?
C10 C11 C16 C15 176.09(15) . . . . ?
C11 C12 C13 C14 0.6(3) . . . . ?
C12 C11 C16 C4 178.00(14) . . . . ?
C12 C11 C16 C15 -2.4(2) . . . . ?
C12 C13 C14 C15 -1.8(3) . . . . ?
C13 C14 C15 C16 0.9(3) . . . . ?
C14 C15 C16 C4 -179.25(17) . . . . ?
C14 C15 C16 C11 1.2(3) . . . . ?
C16 C4 C5 C6 174.32(18) . . . . ?
C16 C4 C5 C10 -5.45(16) . . . . ?
C16 C11 C12 C13 1.5(3) . . . . ?
C17 C2 C3 C4 -169.64(15) . . . . ?
C17 C2 C3 C23 15.1(3) . . . . ?
C17 C18 C19 C20 0.6(3) . . . . ?
C18 C17 C22 C21 -1.2(3) . . . . ?
C18 C19 C20 C21 -1.5(4) . . . . ?
C19 C20 C21 C22 1.1(4) . . . . ?
C20 C21 C22 C17 0.2(4) . . . . ?
C22 C17 C18 C19 0.7(3) . . . . ?
C23 C3 C4 O1 170.00(12) . . . . ?
C23 C3 C4 C5 49.2(2) . . . . ?
C23 C3 C4 C16 -70.90(18) . . . . ?
C23 C24 C25 C26 1.1(4) . . . . ?
C24 C23 C28 C27 0.3(3) . . . . ?
C24 C25 C26 C27 0.3(4) . . . . ?
C25 C26 C27 C28 -1.4(4) . . . . ?
C26 C27 C28 C23 1.1(4) . . . . ?
C28 C23 C24 C25 -1.4(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2194522'
loop_
_audit_author_name
_audit_author_address
SQT
;Huaibei Normal University 
China
;
_audit_update_record             
;
2022-08-03 deposited with the CCDC.	2022-11-21 downloaded from the CCDC.
;
_audit_creation_date             2022-08-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C28 H20 O3)'
_chemical_formula_sum            'C56 H40 O6'
_chemical_formula_weight         808.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

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

_cell_length_a                   10.2400(10)
_cell_length_b                   12.3017(12)
_cell_length_c                   19.245(2)
_cell_angle_alpha                96.711(2)
_cell_angle_beta                 104.413(2)
_cell_angle_gamma                110.076(2)
_cell_volume                     2150.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2377
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.757
_cell_measurement_theta_min      2.161
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.979
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0743
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11055
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.625
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4452
_reflns_number_total             7524
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         7524
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0512
_refine_ls_restrained_S_all      0.872
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1182
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C43(H43), C39(H39), C42(H42), C46(H46), C49(H49), C40(H40), C5(H5), C33(H33),
 C54(H54), C56(H56), C41(H41), C21(H21), C52(H52), C47(H47), C53(H53), C29(H29),
  C1(H1A), C48(H48), C28(H28), C55(H55), C4(H4), C10(H10), C27(H27), C20(H20),
 C14(H14), C18(H18), C32(H32), C26(H26), C24(H24), C19(H19), C3(H3), C2(H2),
 C30(H30), C11(H11), C25(H25), C31(H31), C13(H13), C12(H12)
2.b Idealised tetrahedral OH refined as rotating group:
 O6(H6), O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O5 O 0.89971(14) 0.37177(13) 0.98197(7) 0.0358(4) Uani 1 1 d . . . . .
O6 O 0.76732(15) 0.47182(13) 1.02092(8) 0.0398(4) Uani 1 1 d . . . . .
H6 H 0.8466 0.5155 1.0507 0.060 Uiso 1 1 calc GR . . . .
O2 O 0.41772(18) 0.31719(14) 0.45809(8) 0.0471(4) Uani 1 1 d . . . . .
O4 O 0.96284(16) 0.36498(14) 0.87942(8) 0.0455(4) Uani 1 1 d . . . . .
O1 O 0.21099(17) 0.33822(15) 0.39214(9) 0.0537(5) Uani 1 1 d . . . . .
H1 H 0.2482 0.4060 0.4175 0.081 Uiso 1 1 calc GR . . . .
O3 O 0.64931(18) 0.42825(15) 0.52318(9) 0.0561(5) Uani 1 1 d . . . . .
C38 C 0.4939(2) 0.28257(18) 0.92262(11) 0.0312(5) Uani 1 1 d . . . . .
C51 C 0.7633(2) 0.10551(19) 0.98623(11) 0.0345(5) Uani 1 1 d . . . . .
C36 C 0.8664(2) 0.34633(18) 0.90765(12) 0.0347(5) Uani 1 1 d . . . . .
C44 C 0.7676(2) 0.35965(19) 1.00128(11) 0.0319(5) Uani 1 1 d . . . . .
C35 C 0.7071(2) 0.29824(18) 0.87390(11) 0.0310(5) Uani 1 1 d . . . . .
C37 C 0.6464(2) 0.30348(18) 0.92734(11) 0.0306(5) Uani 1 1 d . . . . .
C50 C 0.7715(2) 0.1796(2) 1.05606(11) 0.0340(5) Uani 1 1 d . . . . .
C45 C 0.7692(2) 0.29385(19) 1.06347(11) 0.0321(5) Uani 1 1 d . . . . .
C34 C 0.6373(2) 0.2593(2) 0.79324(12) 0.0358(5) Uani 1 1 d . . . . .
C43 C 0.4267(2) 0.22225(19) 0.96869(12) 0.0368(5) Uani 1 1 d . . . . .
H43 H 0.4789 0.1945 1.0041 0.044 Uiso 1 1 calc R . . . .
C6 C 0.3667(2) 0.37384(19) 0.26834(12) 0.0379(6) Uani 1 1 d . . . . .
C39 C 0.4143(2) 0.32542(19) 0.87101(12) 0.0391(6) Uani 1 1 d . . . . .
H39 H 0.4576 0.3658 0.8395 0.047 Uiso 1 1 calc R . . . .
C17 C 0.2482(2) 0.1676(2) 0.34705(12) 0.0399(6) Uani 1 1 d . . . . .
C8 C 0.5557(2) 0.43091(19) 0.39474(12) 0.0386(6) Uani 1 1 d . . . . .
C22 C 0.3280(2) 0.0954(2) 0.34542(12) 0.0395(6) Uani 1 1 d . . . . .
C23 C 0.4886(3) 0.1334(2) 0.38109(12) 0.0416(6) Uani 1 1 d . . . . .
C42 C 0.2826(2) 0.2029(2) 0.96251(13) 0.0420(6) Uani 1 1 d . . . . .
H42 H 0.2376 0.1607 0.9929 0.050 Uiso 1 1 calc R . . . .
C7 C 0.4206(2) 0.37474(19) 0.34683(12) 0.0377(6) Uani 1 1 d . . . . .
C46 C 0.7763(2) 0.3516(2) 1.13190(12) 0.0429(6) Uani 1 1 d . . . . .
H46 H 0.7731 0.4267 1.1373 0.051 Uiso 1 1 calc R . . . .
C15 C 0.5526(3) 0.3955(2) 0.46482(13) 0.0437(6) Uani 1 1 d . . . . .
C49 C 0.7826(2) 0.1299(2) 1.11732(12) 0.0458(6) Uani 1 1 d . . . . .
H49 H 0.7844 0.0544 1.1127 0.055 Uiso 1 1 calc R . . . .
C9 C 0.6906(2) 0.5142(2) 0.38524(12) 0.0427(6) Uani 1 1 d . . . . .
C16 C 0.3206(2) 0.2995(2) 0.38455(12) 0.0402(6) Uani 1 1 d . . . . .
C40 C 0.2724(2) 0.3083(2) 0.86649(13) 0.0455(6) Uani 1 1 d . . . . .
H40 H 0.2209 0.3392 0.8329 0.055 Uiso 1 1 calc R . . . .
C5 C 0.4547(3) 0.3761(2) 0.22339(13) 0.0471(6) Uani 1 1 d . . . . .
H5 H 0.5480 0.3776 0.2433 0.057 Uiso 1 1 calc R . . . .
C33 C 0.5045(2) 0.1629(2) 0.76390(13) 0.0471(6) Uani 1 1 d . . . . .
H33 H 0.4622 0.1197 0.7947 0.057 Uiso 1 1 calc R . . . .
C54 C 0.7456(3) -0.0522(2) 0.86482(13) 0.0507(7) Uani 1 1 d . . . . .
H54 H 0.7399 -0.1049 0.8243 0.061 Uiso 1 1 calc R . . . .
C56 C 0.8872(2) 0.0992(2) 0.97408(13) 0.0467(6) Uani 1 1 d . . . . .
H56 H 0.9783 0.1481 1.0070 0.056 Uiso 1 1 calc R . . . .
C41 C 0.2061(2) 0.2458(2) 0.91144(14) 0.0459(6) Uani 1 1 d . . . . .
H41 H 0.1091 0.2327 0.9072 0.055 Uiso 1 1 calc R . . . .
C21 C 0.2520(3) -0.0231(2) 0.30791(13) 0.0511(7) Uani 1 1 d . . . . .
H21 H 0.3033 -0.0723 0.3069 0.061 Uiso 1 1 calc R . . . .
C52 C 0.6291(2) 0.0310(2) 0.93624(12) 0.0444(6) Uani 1 1 d . . . . .
H52 H 0.5437 0.0340 0.9432 0.053 Uiso 1 1 calc R . . . .
C47 C 0.7879(3) 0.3001(3) 1.19182(13) 0.0506(7) Uani 1 1 d . . . . .
H47 H 0.7937 0.3408 1.2371 0.061 Uiso 1 1 calc R . . . .
C53 C 0.6209(3) -0.0472(2) 0.87644(13) 0.0509(7) Uani 1 1 d . . . . .
H53 H 0.5301 -0.0970 0.8437 0.061 Uiso 1 1 calc R . . . .
C29 C 0.7009(3) 0.3192(2) 0.74602(13) 0.0511(7) Uani 1 1 d . . . . .
H29 H 0.7916 0.3820 0.7648 0.061 Uiso 1 1 calc R . . . .
C1 C 0.2276(3) 0.3693(2) 0.23607(14) 0.0504(7) Uani 1 1 d . . . . .
H1A H 0.1652 0.3655 0.2643 0.061 Uiso 1 1 calc R . . . .
C48 C 0.7910(3) 0.1890(3) 1.18479(13) 0.0530(7) Uani 1 1 d . . . . .
H48 H 0.7986 0.1538 1.2250 0.064 Uiso 1 1 calc R . . . .
C28 C 0.5880(3) 0.1734(2) 0.34334(14) 0.0507(7) Uani 1 1 d . . . . .
H28 H 0.5549 0.1825 0.2957 0.061 Uiso 1 1 calc R . . . .
C55 C 0.8786(3) 0.0212(2) 0.91355(14) 0.0547(7) Uani 1 1 d . . . . .
H55 H 0.9638 0.0186 0.9060 0.066 Uiso 1 1 calc R . . . .
C4 C 0.4062(3) 0.3761(2) 0.15027(14) 0.0568(7) Uani 1 1 d . . . . .
H4 H 0.4664 0.3770 0.1211 0.068 Uiso 1 1 calc R . . . .
C10 C 0.6870(3) 0.6039(2) 0.34844(14) 0.0549(7) Uani 1 1 d . . . . .
H10 H 0.6001 0.6151 0.3320 0.066 Uiso 1 1 calc R . . . .
C27 C 0.7346(3) 0.1999(2) 0.37476(15) 0.0595(8) Uani 1 1 d . . . . .
H27 H 0.7995 0.2264 0.3484 0.071 Uiso 1 1 calc R . . . .
C20 C 0.1043(3) -0.0694(2) 0.27247(14) 0.0588(7) Uani 1 1 d . . . . .
H20 H 0.0569 -0.1488 0.2479 0.071 Uiso 1 1 calc R . . . .
C14 C 0.8233(3) 0.5026(2) 0.41146(14) 0.0556(7) Uani 1 1 d . . . . .
H14 H 0.8291 0.4452 0.4382 0.067 Uiso 1 1 calc R . . . .
C18 C 0.0995(3) 0.1197(2) 0.31080(14) 0.0542(7) Uani 1 1 d . . . . .
H18 H 0.0467 0.1678 0.3115 0.065 Uiso 1 1 calc R . . . .
C32 C 0.4347(3) 0.1310(3) 0.68826(15) 0.0640(8) Uani 1 1 d . . . . .
H32 H 0.3454 0.0668 0.6687 0.077 Uiso 1 1 calc R . . . .
C26 C 0.7848(3) 0.1871(3) 0.44504(17) 0.0648(8) Uani 1 1 d . . . . .
H26 H 0.8838 0.2052 0.4666 0.078 Uiso 1 1 calc R . . . .
C24 C 0.5410(3) 0.1203(2) 0.45208(13) 0.0558(7) Uani 1 1 d . . . . .
H24 H 0.4766 0.0929 0.4786 0.067 Uiso 1 1 calc R . . . .
C19 C 0.0270(3) 0.0018(2) 0.27348(15) 0.0613(8) Uani 1 1 d . . . . .
H19 H -0.0730 -0.0285 0.2494 0.074 Uiso 1 1 calc R . . . .
C3 C 0.2683(3) 0.3749(2) 0.11967(15) 0.0612(8) Uani 1 1 d . . . . .
H3 H 0.2364 0.3772 0.0704 0.073 Uiso 1 1 calc R . . . .
C2 C 0.1801(3) 0.3703(2) 0.16247(15) 0.0600(8) Uani 1 1 d . . . . .
H2 H 0.0864 0.3677 0.1420 0.072 Uiso 1 1 calc R . . . .
C30 C 0.6301(4) 0.2861(3) 0.67084(14) 0.0656(8) Uani 1 1 d . . . . .
H30 H 0.6732 0.3269 0.6394 0.079 Uiso 1 1 calc R . . . .
C11 C 0.8105(3) 0.6764(3) 0.33604(16) 0.0701(8) Uani 1 1 d . . . . .
H11 H 0.8062 0.7359 0.3109 0.084 Uiso 1 1 calc R . . . .
C25 C 0.6882(4) 0.1477(3) 0.48337(16) 0.0698(8) Uani 1 1 d . . . . .
H25 H 0.7224 0.1392 0.5311 0.084 Uiso 1 1 calc R . . . .
C31 C 0.4966(4) 0.1933(3) 0.64272(15) 0.0746(10) Uani 1 1 d . . . . .
H31 H 0.4482 0.1728 0.5924 0.089 Uiso 1 1 calc R . . . .
C13 C 0.9465(3) 0.5756(3) 0.39805(17) 0.0721(9) Uani 1 1 d . . . . .
H13 H 1.0341 0.5657 0.4149 0.087 Uiso 1 1 calc R . . . .
C12 C 0.9413(3) 0.6624(3) 0.36037(17) 0.0751(9) Uani 1 1 d . . . . .
H12 H 1.0245 0.7112 0.3513 0.090 Uiso 1 1 calc R . . . .


_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
O5 C36 1.356(2) . ?
O5 C44 1.454(2) . ?
O6 H6 0.8200 . ?
O6 C44 1.389(2) . ?
O2 C15 1.349(3) . ?
O2 C16 1.456(3) . ?
O4 C36 1.210(2) . ?
O1 H1 0.8200 . ?
O1 C16 1.393(2) . ?
O3 C15 1.213(3) . ?
C38 C37 1.470(3) . ?
C38 C43 1.385(3) . ?
C38 C39 1.394(3) . ?
C51 C50 1.499(3) . ?
C51 C56 1.372(3) . ?
C51 C52 1.387(3) . ?
C36 C35 1.467(3) . ?
C44 C37 1.531(3) . ?
C44 C45 1.521(3) . ?
C35 C37 1.333(3) . ?
C35 C34 1.479(3) . ?
C50 C45 1.406(3) . ?
C50 C49 1.387(3) . ?
C45 C46 1.394(3) . ?
C34 C33 1.389(3) . ?
C34 C29 1.384(3) . ?
C43 H43 0.9300 . ?
C43 C42 1.383(3) . ?
C6 C7 1.471(3) . ?
C6 C5 1.392(3) . ?
C6 C1 1.384(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.374(3) . ?
C17 C22 1.401(3) . ?
C17 C16 1.530(3) . ?
C17 C18 1.383(3) . ?
C8 C7 1.342(3) . ?
C8 C15 1.469(3) . ?
C8 C9 1.479(3) . ?
C22 C23 1.493(3) . ?
C22 C21 1.395(3) . ?
C23 C28 1.383(3) . ?
C23 C24 1.388(3) . ?
C42 H42 0.9300 . ?
C42 C41 1.372(3) . ?
C7 C16 1.519(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.378(3) . ?
C49 H49 0.9300 . ?
C49 C48 1.379(3) . ?
C9 C10 1.385(3) . ?
C9 C14 1.390(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.375(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.371(3) . ?
C33 H33 0.9300 . ?
C33 C32 1.393(3) . ?
C54 H54 0.9300 . ?
C54 C53 1.370(3) . ?
C54 C55 1.368(3) . ?
C56 H56 0.9300 . ?
C56 C55 1.384(3) . ?
C41 H41 0.9300 . ?
C21 H21 0.9300 . ?
C21 C20 1.372(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.377(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.369(4) . ?
C53 H53 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.386(3) . ?
C1 H1A 0.9300 . ?
C1 C2 1.381(3) . ?
C48 H48 0.9300 . ?
C28 H28 0.9300 . ?
C28 C27 1.375(3) . ?
C55 H55 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.382(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.370(4) . ?
C27 H27 0.9300 . ?
C27 C26 1.370(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.369(4) . ?
C14 H14 0.9300 . ?
C14 C13 1.380(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.386(3) . ?
C32 H32 0.9300 . ?
C32 C31 1.363(4) . ?
C26 H26 0.9300 . ?
C26 C25 1.369(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.379(4) . ?
C19 H19 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.358(4) . ?
C2 H2 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.371(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.381(4) . ?
C25 H25 0.9300 . ?
C31 H31 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.367(4) . ?
C12 H12 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
C36 O5 C44 109.16(15) . . ?
C44 O6 H6 109.5 . . ?
C15 O2 C16 109.42(18) . . ?
C16 O1 H1 109.5 . . ?
C43 C38 C37 121.9(2) . . ?
C43 C38 C39 118.65(19) . . ?
C39 C38 C37 119.5(2) . . ?
C56 C51 C50 120.84(19) . . ?
C56 C51 C52 118.0(2) . . ?
C52 C51 C50 120.70(19) . . ?
O5 C36 C35 109.61(18) . . ?
O4 C36 O5 120.17(18) . . ?
O4 C36 C35 130.2(2) . . ?
O5 C44 C37 103.22(15) . . ?
O5 C44 C45 106.47(16) . . ?
O6 C44 O5 108.89(16) . . ?
O6 C44 C37 104.28(17) . . ?
O6 C44 C45 113.15(17) . . ?
C45 C44 C37 120.07(17) . . ?
C36 C35 C34 122.11(18) . . ?
C37 C35 C36 108.17(18) . . ?
C37 C35 C34 129.64(19) . . ?
C38 C37 C44 120.24(17) . . ?
C35 C37 C38 129.88(19) . . ?
C35 C37 C44 109.03(17) . . ?
C45 C50 C51 124.9(2) . . ?
C49 C50 C51 116.5(2) . . ?
C49 C50 C45 118.6(2) . . ?
C50 C45 C44 122.81(18) . . ?
C46 C45 C44 118.7(2) . . ?
C46 C45 C50 118.4(2) . . ?
C33 C34 C35 120.1(2) . . ?
C29 C34 C35 121.0(2) . . ?
C29 C34 C33 119.0(2) . . ?
C38 C43 H43 119.7 . . ?
C42 C43 C38 120.6(2) . . ?
C42 C43 H43 119.7 . . ?
C5 C6 C7 120.6(2) . . ?
C1 C6 C7 121.9(2) . . ?
C1 C6 C5 117.5(2) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.3(2) . . ?
C40 C39 H39 119.8 . . ?
C22 C17 C16 122.4(2) . . ?
C18 C17 C22 119.1(2) . . ?
C18 C17 C16 118.4(2) . . ?
C7 C8 C15 107.5(2) . . ?
C7 C8 C9 130.4(2) . . ?
C15 C8 C9 122.1(2) . . ?
C17 C22 C23 125.81(19) . . ?
C21 C22 C17 117.8(2) . . ?
C21 C22 C23 116.3(2) . . ?
C28 C23 C22 121.8(2) . . ?
C28 C23 C24 118.0(2) . . ?
C24 C23 C22 120.0(2) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 C43 119.9(2) . . ?
C41 C42 H42 120.0 . . ?
C6 C7 C16 120.93(19) . . ?
C8 C7 C6 129.6(2) . . ?
C8 C7 C16 109.4(2) . . ?
C45 C46 H46 119.2 . . ?
C47 C46 C45 121.6(2) . . ?
C47 C46 H46 119.2 . . ?
O2 C15 C8 110.06(19) . . ?
O3 C15 O2 120.6(2) . . ?
O3 C15 C8 129.4(2) . . ?
C50 C49 H49 118.9 . . ?
C48 C49 C50 122.1(2) . . ?
C48 C49 H49 118.9 . . ?
C10 C9 C8 120.9(2) . . ?
C10 C9 C14 118.4(2) . . ?
C14 C9 C8 120.8(2) . . ?
O2 C16 C17 110.37(19) . . ?
O2 C16 C7 103.49(17) . . ?
O1 C16 O2 107.46(17) . . ?
O1 C16 C17 107.96(18) . . ?
O1 C16 C7 113.4(2) . . ?
C7 C16 C17 113.89(17) . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.3(2) . . ?
C41 C40 H40 119.9 . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.2(2) . . ?
C4 C5 H5 119.4 . . ?
C34 C33 H33 120.1 . . ?
C34 C33 C32 119.9(3) . . ?
C32 C33 H33 120.1 . . ?
C53 C54 H54 120.4 . . ?
C53 C54 C55 119.2(2) . . ?
C55 C54 H54 120.4 . . ?
C51 C56 H56 119.5 . . ?
C51 C56 C55 120.9(2) . . ?
C55 C56 H56 119.5 . . ?
C42 C41 C40 120.1(2) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C22 C21 H21 118.8 . . ?
C20 C21 C22 122.3(2) . . ?
C20 C21 H21 118.8 . . ?
C51 C52 H52 119.6 . . ?
C53 C52 C51 120.9(2) . . ?
C53 C52 H52 119.6 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.1(2) . . ?
C48 C47 H47 120.0 . . ?
C54 C53 C52 120.5(2) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C34 C29 H29 119.8 . . ?
C34 C29 C30 120.4(3) . . ?
C30 C29 H29 119.8 . . ?
C6 C1 H1A 119.5 . . ?
C2 C1 C6 120.9(2) . . ?
C2 C1 H1A 119.5 . . ?
C49 C48 H48 120.4 . . ?
C47 C48 C49 119.2(3) . . ?
C47 C48 H48 120.4 . . ?
C23 C28 H28 119.3 . . ?
C27 C28 C23 121.4(2) . . ?
C27 C28 H28 119.3 . . ?
C54 C55 C56 120.5(2) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C5 C4 H4 119.8 . . ?
C5 C4 C3 120.3(3) . . ?
C3 C4 H4 119.8 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 H10 119.7 . . ?
C28 C27 H27 120.1 . . ?
C26 C27 C28 119.9(3) . . ?
C26 C27 H27 120.1 . . ?
C21 C20 H20 120.2 . . ?
C19 C20 C21 119.6(2) . . ?
C19 C20 H20 120.2 . . ?
C9 C14 H14 119.8 . . ?
C13 C14 C9 120.4(3) . . ?
C13 C14 H14 119.8 . . ?
C17 C18 H18 119.1 . . ?
C17 C18 C19 121.7(2) . . ?
C19 C18 H18 119.1 . . ?
C33 C32 H32 119.8 . . ?
C31 C32 C33 120.4(3) . . ?
C31 C32 H32 119.8 . . ?
C27 C26 H26 120.2 . . ?
C25 C26 C27 119.6(3) . . ?
C25 C26 H26 120.2 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(3) . . ?
C25 C24 H24 119.9 . . ?
C20 C19 C18 119.3(2) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C4 C3 H3 120.4 . . ?
C2 C3 C4 119.1(3) . . ?
C2 C3 H3 120.4 . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.9(2) . . ?
C3 C2 H2 119.6 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.1(3) . . ?
C31 C30 H30 119.9 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.9(3) . . ?
C12 C11 H11 119.6 . . ?
C26 C25 C24 120.9(3) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C32 C31 C30 120.2(3) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C14 C13 H13 119.6 . . ?
C12 C13 C14 120.8(3) . . ?
C12 C13 H13 119.6 . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 118.9(3) . . ?
C13 C12 H12 120.5 . . ?

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
O6 H6 O4 0.82 2.01 2.828(2) 174.8 2_767
O6 H6 O4 0.82 2.01 2.828(2) 174.8 2_767
O6 H6 O4 0.82 2.01 2.828(2) 174.8 2_767
O6 H6 O4 0.82 2.01 2.828(2) 174.8 2_767
O6 H6 O4 0.82 2.01 2.828(2) 174.8 2_767
O1 H1 O3 0.82 1.99 2.807(2) 176.0 2_666
O1 H1 O3 0.82 1.99 2.807(2) 176.0 2_666
O1 H1 O3 0.82 1.99 2.807(2) 176.0 2_666
O1 H1 O3 0.82 1.99 2.807(2) 176.0 2_666
O1 H1 O3 0.82 1.99 2.807(2) 176.0 2_666

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
O5 C36 C35 C37 4.7(2) . . . . ?
O5 C36 C35 C34 -178.40(19) . . . . ?
O5 C44 C37 C38 -176.55(18) . . . . ?
O5 C44 C37 C35 -6.1(2) . . . . ?
O5 C44 C45 C50 -59.6(2) . . . . ?
O5 C44 C45 C46 116.91(19) . . . . ?
O6 C44 C37 C38 -62.8(2) . . . . ?
O6 C44 C37 C35 107.69(19) . . . . ?
O6 C44 C45 C50 -179.18(17) . . . . ?
O6 C44 C45 C46 -2.7(3) . . . . ?
O4 C36 C35 C37 -174.8(2) . . . . ?
O4 C36 C35 C34 2.1(4) . . . . ?
C38 C43 C42 C41 -1.4(3) . . . . ?
C38 C39 C40 C41 -1.8(3) . . . . ?
C51 C50 C45 C44 -4.1(3) . . . . ?
C51 C50 C45 C46 179.37(19) . . . . ?
C51 C50 C49 C48 -180.0(2) . . . . ?
C51 C56 C55 C54 -0.5(4) . . . . ?
C51 C52 C53 C54 -0.6(4) . . . . ?
C36 O5 C44 O6 -101.46(18) . . . . ?
C36 O5 C44 C37 8.9(2) . . . . ?
C36 O5 C44 C45 136.23(17) . . . . ?
C36 C35 C37 C38 170.4(2) . . . . ?
C36 C35 C37 C44 1.2(2) . . . . ?
C36 C35 C34 C33 145.1(2) . . . . ?
C36 C35 C34 C29 -36.3(3) . . . . ?
C44 O5 C36 O4 170.85(19) . . . . ?
C44 O5 C36 C35 -8.7(2) . . . . ?
C44 C45 C46 C47 -175.58(19) . . . . ?
C35 C34 C33 C32 176.0(2) . . . . ?
C35 C34 C29 C30 -176.1(2) . . . . ?
C37 C38 C43 C42 -179.36(19) . . . . ?
C37 C38 C39 C40 -179.03(19) . . . . ?
C37 C44 C45 C50 56.9(3) . . . . ?
C37 C44 C45 C46 -126.5(2) . . . . ?
C37 C35 C34 C33 -38.6(3) . . . . ?
C37 C35 C34 C29 139.9(2) . . . . ?
C50 C51 C56 C55 172.9(2) . . . . ?
C50 C51 C52 C53 -172.3(2) . . . . ?
C50 C45 C46 C47 1.1(3) . . . . ?
C50 C49 C48 C47 0.2(4) . . . . ?
C45 C44 C37 C38 65.3(3) . . . . ?
C45 C44 C37 C35 -124.3(2) . . . . ?
C45 C50 C49 C48 0.1(3) . . . . ?
C45 C46 C47 C48 -0.8(4) . . . . ?
C34 C35 C37 C38 -6.2(4) . . . . ?
C34 C35 C37 C44 -175.4(2) . . . . ?
C34 C33 C32 C31 0.5(4) . . . . ?
C34 C29 C30 C31 -0.2(4) . . . . ?
C43 C38 C37 C44 -51.9(3) . . . . ?
C43 C38 C37 C35 139.8(2) . . . . ?
C43 C38 C39 C40 0.3(3) . . . . ?
C43 C42 C41 C40 -0.1(3) . . . . ?
C6 C7 C16 O2 174.94(18) . . . . ?
C6 C7 C16 O1 -68.9(2) . . . . ?
C6 C7 C16 C17 55.1(3) . . . . ?
C6 C5 C4 C3 0.5(4) . . . . ?
C6 C1 C2 C3 0.5(4) . . . . ?
C39 C38 C37 C44 127.4(2) . . . . ?
C39 C38 C37 C35 -40.9(3) . . . . ?
C39 C38 C43 C42 1.3(3) . . . . ?
C39 C40 C41 C42 1.8(3) . . . . ?
C17 C22 C23 C28 -93.2(3) . . . . ?
C17 C22 C23 C24 91.9(3) . . . . ?
C17 C22 C21 C20 0.8(4) . . . . ?
C17 C18 C19 C20 0.1(4) . . . . ?
C8 C7 C16 O2 -2.1(2) . . . . ?
C8 C7 C16 O1 114.0(2) . . . . ?
C8 C7 C16 C17 -122.0(2) . . . . ?
C8 C9 C10 C11 -176.2(2) . . . . ?
C8 C9 C14 C13 175.6(2) . . . . ?
C22 C17 C16 O2 -48.7(3) . . . . ?
C22 C17 C16 O1 -165.9(2) . . . . ?
C22 C17 C16 C7 67.2(3) . . . . ?
C22 C17 C18 C19 0.6(4) . . . . ?
C22 C23 C28 C27 -175.1(2) . . . . ?
C22 C23 C24 C25 175.6(2) . . . . ?
C22 C21 C20 C19 -0.1(4) . . . . ?
C23 C22 C21 C20 -179.7(2) . . . . ?
C23 C28 C27 C26 -0.2(4) . . . . ?
C23 C24 C25 C26 -0.5(4) . . . . ?
C7 C6 C5 C4 -179.5(2) . . . . ?
C7 C6 C1 C2 179.0(2) . . . . ?
C7 C8 C15 O2 1.3(2) . . . . ?
C7 C8 C15 O3 -177.3(2) . . . . ?
C7 C8 C9 C10 43.4(3) . . . . ?
C7 C8 C9 C14 -135.0(3) . . . . ?
C46 C47 C48 C49 0.1(4) . . . . ?
C15 O2 C16 O1 -117.36(19) . . . . ?
C15 O2 C16 C17 125.15(19) . . . . ?
C15 O2 C16 C7 2.9(2) . . . . ?
C15 C8 C7 C6 -176.1(2) . . . . ?
C15 C8 C7 C16 0.6(2) . . . . ?
C15 C8 C9 C10 -136.7(2) . . . . ?
C15 C8 C9 C14 44.9(3) . . . . ?
C49 C50 C45 C44 175.78(19) . . . . ?
C49 C50 C45 C46 -0.7(3) . . . . ?
C9 C8 C7 C6 3.8(4) . . . . ?
C9 C8 C7 C16 -179.5(2) . . . . ?
C9 C8 C15 O2 -178.62(19) . . . . ?
C9 C8 C15 O3 2.8(4) . . . . ?
C9 C10 C11 C12 -0.5(4) . . . . ?
C9 C14 C13 C12 1.6(4) . . . . ?
C16 O2 C15 O3 176.0(2) . . . . ?
C16 O2 C15 C8 -2.7(2) . . . . ?
C16 C17 C22 C23 2.5(4) . . . . ?
C16 C17 C22 C21 -178.1(2) . . . . ?
C16 C17 C18 C19 177.8(2) . . . . ?
C5 C6 C7 C8 35.8(3) . . . . ?
C5 C6 C7 C16 -140.6(2) . . . . ?
C5 C6 C1 C2 -1.8(3) . . . . ?
C5 C4 C3 C2 -1.9(4) . . . . ?
C33 C34 C29 C30 2.4(3) . . . . ?
C33 C32 C31 C30 1.7(4) . . . . ?
C56 C51 C50 C45 99.6(3) . . . . ?
C56 C51 C50 C49 -80.3(3) . . . . ?
C56 C51 C52 C53 0.3(4) . . . . ?
C21 C22 C23 C28 87.4(3) . . . . ?
C21 C22 C23 C24 -87.5(3) . . . . ?
C21 C20 C19 C18 -0.4(4) . . . . ?
C52 C51 C50 C45 -87.9(3) . . . . ?
C52 C51 C50 C49 92.2(3) . . . . ?
C52 C51 C56 C55 0.2(4) . . . . ?
C53 C54 C55 C56 0.3(4) . . . . ?
C29 C34 C33 C32 -2.6(3) . . . . ?
C29 C30 C31 C32 -1.9(4) . . . . ?
C1 C6 C7 C8 -145.0(2) . . . . ?
C1 C6 C7 C16 38.6(3) . . . . ?
C1 C6 C5 C4 1.2(3) . . . . ?
C28 C23 C24 C25 0.5(4) . . . . ?
C28 C27 C26 C25 0.2(4) . . . . ?
C55 C54 C53 C52 0.3(4) . . . . ?
C4 C3 C2 C1 1.4(4) . . . . ?
C10 C9 C14 C13 -2.8(4) . . . . ?
C10 C11 C12 C13 -0.8(4) . . . . ?
C27 C26 C25 C24 0.2(4) . . . . ?
C14 C9 C10 C11 2.3(4) . . . . ?
C14 C13 C12 C11 0.3(4) . . . . ?
C18 C17 C22 C23 179.5(2) . . . . ?
C18 C17 C22 C21 -1.1(3) . . . . ?
C18 C17 C16 O2 134.2(2) . . . . ?
C18 C17 C16 O1 17.1(3) . . . . ?
C18 C17 C16 C7 -109.9(2) . . . . ?
C24 C23 C28 C27 -0.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
