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

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

data_u0030
_database_code_depnum_ccdc_archive 'CCDC 2537965'
loop_
_audit_author_name
_audit_author_address
'Peng Cui'
;Jiangsu University
China
;
_audit_update_record             
;
2026-05-24 deposited with the CCDC.	2026-06-10 downloaded from the CCDC.
;
_audit_creation_date             2026-05-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H18 O4, 0.2[C8H10O2], 0.3[C4H8O]'
_chemical_formula_sum            'C28 H18 O4'
_chemical_formula_weight         418.42
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     Alex_40_60_2
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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.1808(15)
_cell_length_b                   31.852(3)
_cell_length_c                   7.4992(13)
_cell_angle_alpha                90
_cell_angle_beta                 107.560(18)
_cell_angle_gamma                90
_cell_volume                     2318.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1912
_cell_measurement_temperature    200.01(10)
_cell_measurement_theta_max      23.1450
_cell_measurement_theta_min      2.0770
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_unetI/netI     0.0915
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13502
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.193
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -97.00 -71.00   0.50   60.00    --   -8.80 -68.00 -60.00   52
  2  ω    -52.00 -24.00   0.50   60.00    --   -8.80 -68.00 -60.00   56
  3  ω    -44.00  27.00   0.50   60.00    --   -8.80  57.00-150.00  142
  4  ω    -97.00  15.00   0.50   60.00    --   -8.80 -38.00  30.00  224
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0094686000
_diffrn_orient_matrix_UB_12      0.0179923000
_diffrn_orient_matrix_UB_13      -0.0583171000
_diffrn_orient_matrix_UB_21      -0.0123752000
_diffrn_orient_matrix_UB_22      0.0123325000
_diffrn_orient_matrix_UB_23      0.0720475000
_diffrn_orient_matrix_UB_31      0.0713616000
_diffrn_orient_matrix_UB_32      0.0045160000
_diffrn_orient_matrix_UB_33      0.0353919000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2481
_reflns_number_total             4240
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         4240
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1421
_refine_ls_R_factor_gt           0.0858
_refine_ls_restrained_S_all      1.053
_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)+(0.0825P)²+1.3584P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1918
_refine_ls_wR_factor_ref         0.2168
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O3-H3
 0.98 with sigma of 0.02
 O1-H1
 0.98 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C3(H3A), C7(H7), C10(H10), C12(H12), C13(H13), C14(H14),
 C16(H16), C17(H17), C19(H19), C20(H20), C23(H23), C24(H24), C26(H26), C27(H27)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.1212(4) 0.53868(10) -0.1968(4) 0.0920(12) Uani 1 1 d D . . . .
O2 O 0.1675(3) 0.49283(8) 0.0359(3) 0.0554(7) Uani 1 1 d . . . . .
O3 O 0.7670(4) 0.56621(9) 0.1676(4) 0.0868(11) Uani 1 1 d D . . . .
O4 O 0.8426(4) 0.52305(9) 0.4103(4) 0.0822(11) Uani 1 1 d . . . . .
C1 C 0.5490(5) 0.72537(11) 1.0796(6) 0.0566(11) Uani 1 1 d . . . . .
H1A H 0.530501 0.743352 1.170238 0.068 Uiso 1 1 calc R U . . .
C2 C 0.6799(5) 0.71551(11) 1.0947(6) 0.0570(11) Uani 1 1 d . . . . .
H2 H 0.752898 0.726697 1.194402 0.068 Uiso 1 1 calc R U . . .
C3 C 0.7096(4) 0.68834(11) 0.9617(6) 0.0527(10) Uani 1 1 d . . . . .
H3A H 0.802909 0.681661 0.974379 0.063 Uiso 1 1 calc R U . . .
C4 C 0.6080(4) 0.67149(10) 0.8161(5) 0.0462(10) Uani 1 1 d . . . . .
C5 C 0.4651(4) 0.68095(10) 0.7966(5) 0.0429(9) Uani 1 1 d . . . . .
C6 C 0.4360(4) 0.70948(10) 0.9301(5) 0.0482(10) Uani 1 1 d . . . . .
C7 C 0.2995(4) 0.72042(11) 0.9094(6) 0.0529(10) Uani 1 1 d . . . . .
H7 H 0.281254 0.739033 0.998087 0.063 Uiso 1 1 calc R U . . .
C8 C 0.1895(4) 0.70543(11) 0.7660(6) 0.0509(10) Uani 1 1 d . . . . .
C9 C 0.2164(4) 0.67602(10) 0.6355(5) 0.0459(10) Uani 1 1 d . . . . .
C10 C 0.3531(4) 0.66485(10) 0.6557(5) 0.0466(10) Uani 1 1 d . . . . .
H10 H 0.370539 0.645401 0.569490 0.056 Uiso 1 1 calc R U . . .
C11 C 0.1007(4) 0.66018(11) 0.4873(6) 0.0502(10) Uani 1 1 d . . . . .
C12 C -0.0277(5) 0.67368(12) 0.4741(6) 0.0658(12) Uani 1 1 d . . . . .
H12 H -0.102886 0.663407 0.374885 0.079 Uiso 1 1 calc R U . . .
C13 C -0.0547(5) 0.70277(13) 0.6034(7) 0.0696(13) Uani 1 1 d . . . . .
H13 H -0.146345 0.711519 0.590373 0.084 Uiso 1 1 calc R U . . .
C14 C 0.0511(5) 0.71769(12) 0.7441(6) 0.0587(11) Uani 1 1 d . . . . .
H14 H 0.032963 0.736856 0.830839 0.070 Uiso 1 1 calc R U . . .
C15 C 0.1204(4) 0.62767(11) 0.3531(5) 0.0451(9) Uani 1 1 d . . . . .
C16 C 0.1136(5) 0.63685(13) 0.1723(6) 0.0754(14) Uani 1 1 d . . . . .
H16 H 0.103091 0.665222 0.131457 0.090 Uiso 1 1 calc R U . . .
C17 C 0.1217(6) 0.60569(13) 0.0481(6) 0.0813(16) Uani 1 1 d . . . . .
H17 H 0.117404 0.612779 -0.076545 0.098 Uiso 1 1 calc R U . . .
C18 C 0.1360(4) 0.56395(11) 0.1051(5) 0.0450(9) Uani 1 1 d . . . . .
C19 C 0.1435(5) 0.55501(12) 0.2837(5) 0.0657(12) Uani 1 1 d . . . . .
H19 H 0.153306 0.526649 0.324840 0.079 Uiso 1 1 calc R U . . .
C20 C 0.1372(6) 0.58634(13) 0.4076(6) 0.0779(15) Uani 1 1 d . . . . .
H20 H 0.144579 0.579206 0.533215 0.093 Uiso 1 1 calc R U . . .
C21 C 0.1438(4) 0.52981(12) -0.0249(6) 0.0517(10) Uani 1 1 d . . . . .
C22 C 0.7870(5) 0.55700(14) 0.3376(6) 0.0701(13) Uani 1 1 d . . . . .
C23 C 0.6499(4) 0.62027(12) 0.3774(6) 0.0585(11) Uani 1 1 d . . . . .
H23 H 0.618925 0.623951 0.245578 0.070 Uiso 1 1 calc R U . . .
C24 C 0.6054(4) 0.64744(11) 0.4926(5) 0.0501(10) Uani 1 1 d . . . . .
H24 H 0.544518 0.669762 0.438569 0.060 Uiso 1 1 calc R U . . .
C25 C 0.6486(4) 0.64235(11) 0.6843(5) 0.0476(10) Uani 1 1 d . . . . .
C26 C 0.7426(4) 0.60985(12) 0.7625(6) 0.0594(11) Uani 1 1 d . . . . .
H26 H 0.776133 0.606593 0.894475 0.071 Uiso 1 1 calc R U . . .
C27 C 0.7860(5) 0.58274(12) 0.6477(6) 0.0651(12) Uani 1 1 d . . . . .
H27 H 0.847891 0.560628 0.701674 0.078 Uiso 1 1 calc R U . . .
C28 C 0.7409(5) 0.58736(12) 0.4566(6) 0.0597(12) Uani 1 1 d . . . . .
H3 H 0.791(6) 0.5439(15) 0.090(7) 0.15(2) Uiso 1 1 d D . . . .
H1 H 0.129(8) 0.5145(16) -0.276(9) 0.20(3) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C21 1.271(4) . ?
O1 H1 0.99(2) . ?
O2 C21 1.260(4) . ?
O3 C22 1.264(5) . ?
O3 H3 0.99(2) . ?
O4 C22 1.265(5) . ?
C1 H1A 0.9500 . ?
C1 C2 1.341(5) . ?
C1 C6 1.434(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.420(5) . ?
C3 H3A 0.9500 . ?
C3 C4 1.367(5) . ?
C4 C5 1.449(5) . ?
C4 C25 1.502(5) . ?
C5 C6 1.448(5) . ?
C5 C10 1.398(5) . ?
C6 C7 1.395(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(5) . ?
C8 C9 1.439(5) . ?
C8 C14 1.423(5) . ?
C9 C10 1.400(5) . ?
C9 C11 1.445(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.351(5) . ?
C11 C15 1.499(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.427(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.347(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.368(5) . ?
C15 C20 1.374(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(5) . ?
C18 C19 1.349(5) . ?
C18 C21 1.478(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(5) . ?
C20 H20 0.9500 . ?
C22 C28 1.484(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(5) . ?
C23 C28 1.406(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(5) . ?
C25 C26 1.412(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.375(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 O1 H1 115(4) . . ?
C22 O3 H3 115(4) . . ?
C2 C1 H1A 119.1 . . ?
C2 C1 C6 121.7(4) . . ?
C6 C1 H1A 119.1 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0(4) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3A 119.0 . . ?
C4 C3 C2 122.0(4) . . ?
C4 C3 H3A 119.0 . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 C25 118.4(3) . . ?
C5 C4 C25 122.0(4) . . ?
C6 C5 C4 118.0(4) . . ?
C10 C5 C4 124.4(3) . . ?
C10 C5 C6 117.5(3) . . ?
C1 C6 C5 118.6(4) . . ?
C7 C6 C1 122.4(3) . . ?
C7 C6 C5 119.0(4) . . ?
C6 C7 H7 118.5 . . ?
C8 C7 C6 123.1(3) . . ?
C8 C7 H7 118.5 . . ?
C7 C8 C9 118.6(4) . . ?
C7 C8 C14 122.4(4) . . ?
C14 C8 C9 119.0(4) . . ?
C8 C9 C11 118.2(3) . . ?
C10 C9 C8 118.6(4) . . ?
C10 C9 C11 123.2(3) . . ?
C5 C10 C9 123.1(3) . . ?
C5 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
C9 C11 C15 120.9(3) . . ?
C12 C11 C9 119.4(4) . . ?
C12 C11 C15 119.6(4) . . ?
C11 C12 H12 118.7 . . ?
C11 C12 C13 122.5(4) . . ?
C13 C12 H12 118.7 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.3(4) . . ?
C14 C13 H13 120.4 . . ?
C8 C14 H14 119.2 . . ?
C13 C14 C8 121.6(4) . . ?
C13 C14 H14 119.2 . . ?
C16 C15 C11 122.7(3) . . ?
C16 C15 C20 117.6(3) . . ?
C20 C15 C11 119.5(3) . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.3(4) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.1(4) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C21 121.5(3) . . ?
C19 C18 C17 118.4(3) . . ?
C19 C18 C21 120.1(3) . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.1(4) . . ?
C20 C19 H19 119.5 . . ?
C15 C20 C19 121.4(4) . . ?
C15 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
O1 C21 C18 118.4(3) . . ?
O2 C21 O1 122.1(3) . . ?
O2 C21 C18 119.4(3) . . ?
O3 C22 O4 123.2(4) . . ?
O3 C22 C28 118.1(4) . . ?
O4 C22 C28 118.7(4) . . ?
C24 C23 H23 120.1 . . ?
C24 C23 C28 119.9(4) . . ?
C28 C23 H23 120.1 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.8(4) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C4 123.3(3) . . ?
C24 C25 C26 118.8(3) . . ?
C26 C25 C4 117.8(3) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(4) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.9(4) . . ?
C28 C27 H27 119.6 . . ?
C23 C28 C22 121.3(4) . . ?
C27 C28 C22 119.4(4) . . ?
C27 C28 C23 119.4(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
O3 C22 C28 C23 14.8(7) . . . . ?
O3 C22 C28 C27 -166.4(5) . . . . ?
O4 C22 C28 C23 -164.4(4) . . . . ?
O4 C22 C28 C27 14.4(7) . . . . ?
C1 C2 C3 C4 0.0(6) . . . . ?
C1 C6 C7 C8 179.9(3) . . . . ?
C2 C1 C6 C5 2.1(5) . . . . ?
C2 C1 C6 C7 -178.1(3) . . . . ?
C2 C3 C4 C5 -0.8(5) . . . . ?
C2 C3 C4 C25 -178.8(3) . . . . ?
C3 C4 C5 C6 2.3(5) . . . . ?
C3 C4 C5 C10 -178.7(3) . . . . ?
C3 C4 C25 C24 -127.9(4) . . . . ?
C3 C4 C25 C26 48.0(5) . . . . ?
C4 C5 C6 C1 -2.9(5) . . . . ?
C4 C5 C6 C7 177.4(3) . . . . ?
C4 C5 C10 C9 -177.1(3) . . . . ?
C4 C25 C26 C27 -178.5(4) . . . . ?
C5 C4 C25 C24 54.2(5) . . . . ?
C5 C4 C25 C26 -129.9(4) . . . . ?
C5 C6 C7 C8 -0.4(5) . . . . ?
C6 C1 C2 C3 -0.6(6) . . . . ?
C6 C5 C10 C9 2.0(5) . . . . ?
C6 C7 C8 C9 2.3(5) . . . . ?
C6 C7 C8 C14 -178.4(3) . . . . ?
C7 C8 C9 C10 -2.0(5) . . . . ?
C7 C8 C9 C11 179.3(3) . . . . ?
C7 C8 C14 C13 180.0(4) . . . . ?
C8 C9 C10 C5 -0.1(5) . . . . ?
C8 C9 C11 C12 0.9(5) . . . . ?
C8 C9 C11 C15 -176.5(3) . . . . ?
C9 C8 C14 C13 -0.7(6) . . . . ?
C9 C11 C12 C13 -1.0(6) . . . . ?
C9 C11 C15 C16 -105.7(5) . . . . ?
C9 C11 C15 C20 78.7(5) . . . . ?
C10 C5 C6 C1 178.0(3) . . . . ?
C10 C5 C6 C7 -1.8(5) . . . . ?
C10 C9 C11 C12 -177.7(3) . . . . ?
C10 C9 C11 C15 4.9(5) . . . . ?
C11 C9 C10 C5 178.5(3) . . . . ?
C11 C12 C13 C14 0.3(7) . . . . ?
C11 C15 C16 C17 -174.9(4) . . . . ?
C11 C15 C20 C19 174.2(4) . . . . ?
C12 C11 C15 C16 76.9(5) . . . . ?
C12 C11 C15 C20 -98.7(5) . . . . ?
C12 C13 C14 C8 0.6(6) . . . . ?
C14 C8 C9 C10 178.6(3) . . . . ?
C14 C8 C9 C11 0.0(5) . . . . ?
C15 C11 C12 C13 176.4(4) . . . . ?
C15 C16 C17 C18 0.5(8) . . . . ?
C16 C15 C20 C19 -1.6(7) . . . . ?
C16 C17 C18 C19 -0.8(7) . . . . ?
C16 C17 C18 C21 179.5(4) . . . . ?
C17 C18 C19 C20 0.0(7) . . . . ?
C17 C18 C21 O1 -8.0(6) . . . . ?
C17 C18 C21 O2 174.5(4) . . . . ?
C18 C19 C20 C15 1.3(8) . . . . ?
C19 C18 C21 O1 172.3(4) . . . . ?
C19 C18 C21 O2 -5.1(6) . . . . ?
C20 C15 C16 C17 0.7(7) . . . . ?
C21 C18 C19 C20 179.7(4) . . . . ?
C23 C24 C25 C4 177.8(4) . . . . ?
C23 C24 C25 C26 2.0(6) . . . . ?
C24 C23 C28 C22 178.0(4) . . . . ?
C24 C23 C28 C27 -0.7(7) . . . . ?
C24 C25 C26 C27 -2.4(6) . . . . ?
C25 C4 C5 C6 -179.9(3) . . . . ?
C25 C4 C5 C10 -0.8(5) . . . . ?
C25 C26 C27 C28 1.2(7) . . . . ?
C26 C27 C28 C22 -178.5(4) . . . . ?
C26 C27 C28 C23 0.3(7) . . . . ?
C28 C23 C24 C25 -0.5(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 108 electrons were 
found in a volume of 374Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.2[C8H10O2] and 0.3[C4H8O] per Asymmetric Unit 
which account for 148 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.500 -0.852 186.8 53.8 '0.4 C8H10O2,0.6 C4H8O'
2 0.500 1.000 -0.860 186.8 53.8 '0.4 C8H10O2,0.6 C4H8O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.324
_oxdiff_exptl_absorpt_empirical_full_min 0.782
####################################################################### 
# 
# 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_shelxt
_database_code_depnum_ccdc_archive 'CCDC 2537966'
loop_
_audit_author_name
_audit_author_address
'Peng Cui'
;Jiangsu University
China
;
_audit_update_record             
;
2026-05-24 deposited with the CCDC.	2026-06-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT026_shelxt              
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        34% Check 
RESPONSE: The crystal was obtained after removing the solvent and lost
some crystallinity. This structure was collected with synchrotron. The data
 are insufficient for a precise structural model, but the molecular 
connectivity is unambiguous. 
;
_vrf_PLAT601_shelxt              
;
PROBLEM: Unit-Cell Contains Solvent Accessible VOIDS .LE.        186 Ang**3
RESPONSE: The structure contains large solvent accessible voids that arise
 from the removal of volatile solvent. This is expected in the porous 
molecular solid.
;
# end Validation Reply Form
_audit_creation_date             2026-04-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H18 O4'
_chemical_formula_sum            'C28 H18 O4'
_chemical_formula_weight         418.42
_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 0.0032 0.0015 '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 0.0108 0.0057 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.2492(5)
_cell_length_b                   32.0207(17)
_cell_length_c                   7.5196(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.043(4)
_cell_angle_gamma                90
_cell_volume                     2346.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4039
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.58988496890065
_cell_measurement_theta_min      1.2227503864066178
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.9505507408528574
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1025
_diffrn_reflns_av_unetI/netI     0.1309
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            22201
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.206
_diffrn_reflns_theta_max         24.206
_diffrn_reflns_theta_min         1.233
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_source                   'Diamond Light Source Beamline I19-1'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1409
_reflns_number_total             4107
_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       'autoPROC (Vonrhein et al., 2011)'
_computing_data_collection       'Diamond Light Source I19-1 beamline'
_computing_data_reduction        'autoPROC (Vonrhein et al., 2011)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.879
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4107
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1722
_refine_ls_R_factor_gt           0.1159
_refine_ls_restrained_S_all      0.879
_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)+(0.1892P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3079
_refine_ls_wR_factor_ref         0.3264
_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:
 C3(H3A), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C14(H14),
 C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C26(H26), C27(H27)
2.b Idealised tetrahedral OH refined as rotating group:
 O1(H1), O3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.8793(6) 0.53816(14) 1.1952(6) 0.1080(16) Uani 1 1 d . . . . .
H1 H 0.901411 0.517090 1.259525 0.162 Uiso 1 1 calc R U . . .
O2 O 0.8330(5) 0.49258(14) 0.9635(5) 0.0991(15) Uani 1 1 d . . . . .
O3 O 0.2291(6) 0.56620(15) 0.8322(6) 0.1164(18) Uani 1 1 d . . . . .
H3 H 0.244043 0.545102 0.897228 0.175 Uiso 1 1 calc R U . . .
O4 O 0.1583(5) 0.52328(14) 0.5937(6) 0.1072(16) Uani 1 1 d . . . . .
C1 C 0.2155(7) 0.5564(2) 0.6646(8) 0.0891(19) Uani 1 1 d . . . . .
C2 C 0.2557(7) 0.5870(2) 0.5460(8) 0.0870(19) Uani 1 1 d . . . . .
C3 C 0.2118(7) 0.5828(2) 0.3542(9) 0.093(2) Uani 1 1 d . . . . .
H3A H 0.151241 0.561427 0.299512 0.112 Uiso 1 1 calc R U . . .
C4 C 0.2554(7) 0.6093(2) 0.2434(8) 0.091(2) Uani 1 1 d . . . . .
H4 H 0.225171 0.605429 0.114561 0.110 Uiso 1 1 calc R U . . .
C5 C 0.3447(6) 0.64238(18) 0.3184(8) 0.0691(15) Uani 1 1 d . . . . .
C6 C 0.3844(7) 0.64714(19) 0.5098(8) 0.0838(17) Uani 1 1 d . . . . .
H6 H 0.442506 0.669145 0.563423 0.101 Uiso 1 1 calc R U . . .
C7 C 0.3422(7) 0.6211(2) 0.6237(8) 0.0869(18) Uani 1 1 d . . . . .
H7 H 0.370115 0.625622 0.752119 0.104 Uiso 1 1 calc R U . . .
C8 C 0.3843(7) 0.67069(17) 0.1873(8) 0.0734(16) Uani 1 1 d . . . . .
C9 C 0.2820(7) 0.6889(2) 0.0463(8) 0.0848(18) Uani 1 1 d . . . . .
H9 H 0.191091 0.683253 0.037009 0.102 Uiso 1 1 calc R U . . .
C10 C 0.3105(8) 0.7159(2) -0.0857(8) 0.0884(19) Uani 1 1 d . . . . .
H10 H 0.238647 0.726832 -0.182803 0.106 Uiso 1 1 calc R U . . .
C11 C 0.4350(9) 0.7255(2) -0.0725(8) 0.0898(19) Uani 1 1 d . . . . .
H11 H 0.451066 0.743723 -0.159708 0.108 Uiso 1 1 calc R U . . .
C12 C 0.5503(7) 0.70893(19) 0.0727(8) 0.0800(17) Uani 1 1 d . . . . .
C13 C 0.5223(6) 0.68077(16) 0.2054(8) 0.0686(15) Uani 1 1 d . . . . .
C14 C 0.6386(7) 0.66458(18) 0.3469(8) 0.0825(18) Uani 1 1 d . . . . .
H14 H 0.623284 0.645466 0.431431 0.099 Uiso 1 1 calc R U . . .
C15 C 0.7733(7) 0.67568(17) 0.3659(8) 0.0744(16) Uani 1 1 d . . . . .
C16 C 0.7997(7) 0.70468(19) 0.2367(8) 0.0831(18) Uani 1 1 d . . . . .
C17 C 0.6876(8) 0.7202(2) 0.0918(9) 0.095(2) Uani 1 1 d . . . . .
H17 H 0.704292 0.738504 0.005293 0.114 Uiso 1 1 calc R U . . .
C18 C 0.9368(9) 0.7167(2) 0.2595(11) 0.098(2) Uani 1 1 d . . . . .
H18 H 0.953891 0.735614 0.175393 0.118 Uiso 1 1 calc R U . . .
C19 C 1.0431(8) 0.7018(2) 0.3991(11) 0.102(2) Uani 1 1 d . . . . .
H19 H 1.132229 0.710367 0.411846 0.122 Uiso 1 1 calc R U . . .
C20 C 1.0176(7) 0.6730(2) 0.5255(9) 0.097(2) Uani 1 1 d . . . . .
H20 H 1.091664 0.662634 0.621176 0.116 Uiso 1 1 calc R U . . .
C21 C 0.8889(6) 0.65944(17) 0.5138(8) 0.0701(15) Uani 1 1 d . . . . .
C22 C 0.8723(5) 0.62755(19) 0.6452(8) 0.0741(16) Uani 1 1 d . . . . .
C23 C 0.8559(8) 0.5855(2) 0.5928(9) 0.100(2) Uani 1 1 d . . . . .
H23 H 0.846434 0.578357 0.469539 0.120 Uiso 1 1 calc R U . . .
C24 C 0.8534(8) 0.5546(2) 0.7158(8) 0.100(2) Uani 1 1 d . . . . .
H24 H 0.846341 0.526936 0.676346 0.120 Uiso 1 1 calc R U . . .
C25 C 0.8611(6) 0.56351(19) 0.8945(8) 0.0740(16) Uani 1 1 d . . . . .
C26 C 0.8754(8) 0.6044(2) 0.9495(9) 0.106(2) Uani 1 1 d . . . . .
H26 H 0.882126 0.610890 1.072636 0.128 Uiso 1 1 calc R U . . .
C27 C 0.8802(7) 0.6364(2) 0.8295(9) 0.097(2) Uani 1 1 d . . . . .
H27 H 0.888665 0.663850 0.871413 0.117 Uiso 1 1 calc R U . . .
C28 C 0.8582(6) 0.5288(2) 1.0222(8) 0.0820(17) 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
O1 H1 0.8200 . ?
O1 C28 1.287(6) . ?
O2 C28 1.238(7) . ?
O3 H3 0.8200 . ?
O3 C1 1.264(6) . ?
O4 C1 1.250(7) . ?
C1 C2 1.466(8) . ?
C2 C3 1.378(8) . ?
C2 C7 1.413(8) . ?
C3 H3A 0.9300 . ?
C3 C4 1.359(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.398(8) . ?
C5 C6 1.378(7) . ?
C5 C8 1.485(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.359(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.369(8) . ?
C8 C13 1.416(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.414(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.286(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.439(9) . ?
C12 C13 1.438(8) . ?
C12 C17 1.417(9) . ?
C13 C14 1.427(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.390(8) . ?
C15 C16 1.429(8) . ?
C15 C21 1.447(8) . ?
C16 C17 1.407(9) . ?
C16 C18 1.415(9) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.346(9) . ?
C19 H19 0.9300 . ?
C19 C20 1.406(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.365(8) . ?
C21 C22 1.467(7) . ?
C22 C23 1.399(8) . ?
C22 C27 1.392(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.358(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.352(7) . ?
C25 C26 1.368(8) . ?
C25 C28 1.476(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.375(9) . ?
C27 H27 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
C28 O1 H1 109.5 . . ?
C1 O3 H3 109.5 . . ?
O3 C1 C2 118.5(6) . . ?
O4 C1 O3 121.9(6) . . ?
O4 C1 C2 119.3(5) . . ?
C3 C2 C1 120.7(6) . . ?
C3 C2 C7 117.8(6) . . ?
C7 C2 C1 121.5(6) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 C2 121.2(6) . . ?
C4 C3 H3A 119.4 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.6(6) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C8 118.3(5) . . ?
C6 C5 C4 116.7(5) . . ?
C6 C5 C8 124.9(5) . . ?
C5 C6 H6 118.6 . . ?
C7 C6 C5 122.8(6) . . ?
C7 C6 H6 118.6 . . ?
C2 C7 H7 120.1 . . ?
C6 C7 C2 119.7(6) . . ?
C6 C7 H7 120.1 . . ?
C9 C8 C5 118.2(6) . . ?
C9 C8 C13 118.7(5) . . ?
C13 C8 C5 123.1(5) . . ?
C8 C9 H9 119.0 . . ?
C8 C9 C10 121.9(6) . . ?
C10 C9 H9 119.0 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.5(6) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 118.9 . . ?
C10 C11 C12 122.2(6) . . ?
C12 C11 H11 118.9 . . ?
C11 C12 C13 117.6(6) . . ?
C17 C12 C11 122.7(6) . . ?
C17 C12 C13 119.7(6) . . ?
C8 C13 C12 119.0(5) . . ?
C8 C13 C14 124.6(5) . . ?
C14 C13 C12 116.4(6) . . ?
C13 C14 H14 118.1 . . ?
C15 C14 C13 123.9(5) . . ?
C15 C14 H14 118.1 . . ?
C14 C15 C16 119.2(6) . . ?
C14 C15 C21 122.6(5) . . ?
C16 C15 C21 118.3(6) . . ?
C17 C16 C15 118.4(6) . . ?
C17 C16 C18 122.6(6) . . ?
C18 C16 C15 119.0(6) . . ?
C12 C17 H17 118.8 . . ?
C16 C17 C12 122.4(6) . . ?
C16 C17 H17 118.8 . . ?
C16 C18 H18 119.0 . . ?
C19 C18 C16 122.1(6) . . ?
C19 C18 H18 119.0 . . ?
C18 C19 H19 120.5 . . ?
C18 C19 C20 119.1(7) . . ?
C20 C19 H19 120.5 . . ?
C19 C20 H20 118.6 . . ?
C21 C20 C19 122.9(6) . . ?
C21 C20 H20 118.6 . . ?
C15 C21 C22 122.0(5) . . ?
C20 C21 C15 118.7(5) . . ?
C20 C21 C22 119.3(5) . . ?
C23 C22 C21 120.7(5) . . ?
C27 C22 C21 123.1(6) . . ?
C27 C22 C23 116.1(5) . . ?
C22 C23 H23 118.8 . . ?
C24 C23 C22 122.3(6) . . ?
C24 C23 H23 118.8 . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.0(6) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 C26 118.0(6) . . ?
C24 C25 C28 118.8(6) . . ?
C26 C25 C28 123.2(6) . . ?
C25 C26 H26 118.8 . . ?
C25 C26 C27 122.4(6) . . ?
C27 C26 H26 118.8 . . ?
C22 C27 H27 120.0 . . ?
C26 C27 C22 120.0(6) . . ?
C26 C27 H27 120.0 . . ?
O1 C28 C25 116.8(6) . . ?
O2 C28 O1 122.0(6) . . ?
O2 C28 C25 121.2(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
_geom_hbond_publ_flag
O1 H1 O4 0.82 1.92 2.630(6) 144.5 3_667 yes
O3 H3 O2 0.82 1.92 2.629(6) 144.1 3_667 yes

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
O3 C1 C2 C3 -163.3(7) . . . . ?
O3 C1 C2 C7 17.8(10) . . . . ?
O4 C1 C2 C3 10.6(10) . . . . ?
O4 C1 C2 C7 -168.2(6) . . . . ?
C1 C2 C3 C4 -175.7(7) . . . . ?
C1 C2 C7 C6 175.7(6) . . . . ?
C2 C3 C4 C5 -1.1(11) . . . . ?
C3 C2 C7 C6 -3.1(10) . . . . ?
C3 C4 C5 C6 -1.1(9) . . . . ?
C3 C4 C5 C8 -178.3(6) . . . . ?
C4 C5 C6 C7 1.0(9) . . . . ?
C4 C5 C8 C9 53.4(7) . . . . ?
C4 C5 C8 C13 -128.8(6) . . . . ?
C5 C6 C7 C2 1.1(10) . . . . ?
C5 C8 C9 C10 -179.4(5) . . . . ?
C5 C8 C13 C12 -179.2(5) . . . . ?
C5 C8 C13 C14 1.4(8) . . . . ?
C6 C5 C8 C9 -123.6(7) . . . . ?
C6 C5 C8 C13 54.3(8) . . . . ?
C7 C2 C3 C4 3.2(10) . . . . ?
C8 C5 C6 C7 178.1(6) . . . . ?
C8 C9 C10 C11 -2.6(10) . . . . ?
C8 C13 C14 C15 -178.1(5) . . . . ?
C9 C8 C13 C12 -1.4(8) . . . . ?
C9 C8 C13 C14 179.2(5) . . . . ?
C9 C10 C11 C12 1.1(10) . . . . ?
C10 C11 C12 C13 0.1(9) . . . . ?
C10 C11 C12 C17 -178.2(6) . . . . ?
C11 C12 C13 C8 0.0(8) . . . . ?
C11 C12 C13 C14 179.5(5) . . . . ?
C11 C12 C17 C16 178.4(6) . . . . ?
C12 C13 C14 C15 2.4(8) . . . . ?
C13 C8 C9 C10 2.7(9) . . . . ?
C13 C12 C17 C16 0.2(9) . . . . ?
C13 C14 C15 C16 -0.6(8) . . . . ?
C13 C14 C15 C21 178.5(5) . . . . ?
C14 C15 C16 C17 -1.5(8) . . . . ?
C14 C15 C16 C18 178.3(5) . . . . ?
C14 C15 C21 C20 -178.1(5) . . . . ?
C14 C15 C21 C22 4.9(9) . . . . ?
C15 C16 C17 C12 1.7(9) . . . . ?
C15 C16 C18 C19 0.0(10) . . . . ?
C15 C21 C22 C23 79.1(8) . . . . ?
C15 C21 C22 C27 -105.0(7) . . . . ?
C16 C15 C21 C20 1.0(8) . . . . ?
C16 C15 C21 C22 -176.0(5) . . . . ?
C16 C18 C19 C20 0.6(11) . . . . ?
C17 C12 C13 C8 178.3(5) . . . . ?
C17 C12 C13 C14 -2.2(8) . . . . ?
C17 C16 C18 C19 179.8(6) . . . . ?
C18 C16 C17 C12 -178.1(6) . . . . ?
C18 C19 C20 C21 -0.3(11) . . . . ?
C19 C20 C21 C15 -0.5(9) . . . . ?
C19 C20 C21 C22 176.6(6) . . . . ?
C20 C21 C22 C23 -97.9(7) . . . . ?
C20 C21 C22 C27 78.0(8) . . . . ?
C21 C15 C16 C17 179.4(5) . . . . ?
C21 C15 C16 C18 -0.8(8) . . . . ?
C21 C22 C23 C24 173.5(7) . . . . ?
C21 C22 C27 C26 -174.4(6) . . . . ?
C22 C23 C24 C25 2.8(12) . . . . ?
C23 C22 C27 C26 1.7(10) . . . . ?
C23 C24 C25 C26 -1.8(11) . . . . ?
C23 C24 C25 C28 -179.9(7) . . . . ?
C24 C25 C26 C27 0.9(11) . . . . ?
C24 C25 C28 O1 173.4(6) . . . . ?
C24 C25 C28 O2 -8.5(9) . . . . ?
C25 C26 C27 C22 -0.9(11) . . . . ?
C26 C25 C28 O1 -4.6(9) . . . . ?
C26 C25 C28 O2 173.5(7) . . . . ?
C27 C22 C23 C24 -2.6(10) . . . . ?
C28 C25 C26 C27 178.9(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
