# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2285732'
loop_
_audit_author_name
_audit_author_address
'Lei Yang'
;Shanghai Normal University
China
;
_audit_update_record             
;
2023-07-31 deposited with the CCDC.	2024-02-05 downloaded from the CCDC.
;
_audit_creation_date             2022-03-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H32 O10, 6(C H4 O), [+ solvents]'
_chemical_formula_sum            'C56 H56 O16'
_chemical_formula_weight         985.00
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   23.5868(5)
_cell_length_b                   14.5383(3)
_cell_length_c                   16.8513(4)
_cell_angle_alpha                90
_cell_angle_beta                 113.4510(10)
_cell_angle_gamma                90
_cell_volume                     5301.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7508
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      79.14
_cell_measurement_theta_min      3.66
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.896
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.6813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0961 before and 0.0624 after correction.
The Ratio of minimum to maximum transmission is 0.9032.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.891
_diffrn_reflns_theta_min         3.663
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_type              'Incoatec I\ms DIAMOND'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4313
_reflns_number_total             5704
_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       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX3 V2019.11-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5704
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0588
_refine_ls_restrained_S_all      1.082
_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)+(0.1071P)²+2.4655P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1675
_refine_ls_wR_factor_ref         0.1798
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O5-C25A \\sim O5-C25B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C25A \\sim C25B: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
Uanis(C25A) \\sim Ueq, Uanis(C25B) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
4. Others
 Sof(H5B)=Sof(C25B)=Sof(H25A)=Sof(H25B)=Sof(H25C)=1-FVAR(1)
 Sof(H5A)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C21(H21), C4(H4A), C24(H24), C15(H15), C12(H12), C14(H14), C13(H13)
5.b Tetrahedral OH refined with riding coordinates:
 O5(H5B), O5(H5A)
5.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C27(H27A,H27B,H27C), C25B(H25A,H25B,
 H25C), C25A(H25D,H25E,H25F)
5.d Idealised tetrahedral OH refined as rotating group:
 O2(H2), O1(H1), O3(H3), O4(H4), O9(H9), O6(H6), O7(H7)
;
_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
O2 O 0.76154(6) -0.28437(10) 0.76842(9) 0.0393(3) Uani 1 1 d . . . . .
H2 H 0.743743 -0.299827 0.800757 0.059 Uiso 1 1 calc R U . . .
O1 O 0.80964(6) -0.19631(10) 0.66992(10) 0.0397(3) Uani 1 1 d . . . . .
H1 H 0.826946 -0.220943 0.718790 0.060 Uiso 1 1 calc R U . . .
O3 O 0.60388(7) 0.40705(10) 0.34365(12) 0.0484(4) Uani 1 1 d . . . . .
H3 H 0.596281 0.461082 0.354132 0.073 Uiso 1 1 calc R U . . .
O4 O 0.49989(7) 0.47388(9) 0.35326(13) 0.0505(4) Uani 1 1 d . . . . .
H4 H 0.466700 0.487514 0.357795 0.076 Uiso 1 1 calc R U . . .
O9 O 0.61197(10) -0.40888(12) 0.37834(14) 0.0623(5) Uani 1 1 d . . . . .
H9 H 0.632700 -0.375212 0.359355 0.093 Uiso 1 1 calc R U . . .
O6 O 0.77984(8) 0.15993(16) 0.61683(12) 0.0681(6) Uani 1 1 d . . . . .
H6 H 0.811019 0.125519 0.633564 0.102 Uiso 1 1 calc R U . . .
C9 C 0.55579(8) -0.03398(11) 0.49497(11) 0.0256(4) Uani 1 1 d . . . . .
C7 C 0.55603(8) -0.16351(12) 0.58859(10) 0.0252(4) Uani 1 1 d . . . . .
C18 C 0.52705(8) 0.04873(12) 0.44926(11) 0.0255(4) Uani 1 1 d . . . . .
C8 C 0.52846(8) -0.08246(11) 0.54527(11) 0.0252(4) Uani 1 1 d . . . . .
C10 C 0.61003(8) -0.06664(12) 0.49019(11) 0.0266(4) Uani 1 1 d . . . . .
C6 C 0.61974(8) -0.18019(11) 0.60459(11) 0.0259(4) Uani 1 1 d . . . . .
C5 C 0.64705(8) -0.13166(12) 0.55526(11) 0.0270(4) Uani 1 1 d . . . . .
C20 C 0.48151(8) 0.22521(12) 0.38510(11) 0.0270(4) Uani 1 1 d . . . . .
C1 C 0.65866(8) -0.23406(12) 0.67591(11) 0.0282(4) Uani 1 1 d . . . . .
H1A H 0.640854 -0.267247 0.708838 0.034 Uiso 1 1 calc R U . . .
C2 C 0.72103(9) -0.23937(13) 0.69835(12) 0.0302(4) Uani 1 1 d . . . . .
C17 C 0.55370(8) 0.09634(12) 0.40059(11) 0.0270(4) Uani 1 1 d . . . . .
C3 C 0.74760(8) -0.19262(13) 0.64801(12) 0.0308(4) Uani 1 1 d . . . . .
C11 C 0.62607(8) -0.03379(12) 0.42097(11) 0.0288(4) Uani 1 1 d . . . . .
O5 O 0.59932(10) 0.27634(14) 0.67480(14) 0.0783(7) Uani 1 1 d D . . . .
H5B H 0.630665 0.260306 0.718212 0.117 Uiso 0.53(2) 1 calc R U P A 2
H5A H 0.634242 0.275392 0.716010 0.117 Uiso 0.47(2) 1 calc R U P A 1
C19 C 0.53615(8) 0.19176(12) 0.37939(11) 0.0276(4) Uani 1 1 d . . . . .
C16 C 0.59796(8) 0.04812(12) 0.37589(11) 0.0283(4) Uani 1 1 d . . . . .
C21 C 0.46891(9) 0.32082(13) 0.37542(12) 0.0316(4) Uani 1 1 d . . . . .
H21 H 0.432329 0.343595 0.379239 0.038 Uiso 1 1 calc R U . . .
C4 C 0.71130(9) -0.14027(13) 0.57900(12) 0.0307(4) Uani 1 1 d . . . . .
H4A H 0.729903 -0.108795 0.546115 0.037 Uiso 1 1 calc R U . . .
C24 C 0.57614(9) 0.25570(13) 0.36434(13) 0.0326(4) Uani 1 1 d . . . . .
H24 H 0.612993 0.234283 0.360425 0.039 Uiso 1 1 calc R U . . .
C15 C 0.60904(10) 0.07367(13) 0.30248(13) 0.0353(4) Uani 1 1 d . . . . .
H15 H 0.590048 0.127603 0.271444 0.042 Uiso 1 1 calc R U . . .
C12 C 0.66351(10) -0.08588(13) 0.38944(13) 0.0348(4) Uani 1 1 d . . . . .
H12 H 0.681665 -0.141447 0.417904 0.042 Uiso 1 1 calc R U . . .
C23 C 0.56269(9) 0.34802(13) 0.35530(14) 0.0361(4) Uani 1 1 d . . . . .
C22 C 0.50835(9) 0.38127(13) 0.36066(14) 0.0358(4) Uani 1 1 d . . . . .
C14 C 0.64663(11) 0.02236(15) 0.27489(14) 0.0431(5) Uani 1 1 d . . . . .
H14 H 0.653909 0.041552 0.225871 0.052 Uiso 1 1 calc R U . . .
C13 C 0.67417(11) -0.05800(15) 0.31879(14) 0.0425(5) Uani 1 1 d . . . . .
H13 H 0.700266 -0.093312 0.299746 0.051 Uiso 1 1 calc R U . . .
O7 O 0.89420(10) -0.03796(16) 0.8552(2) 0.0993(9) Uani 1 1 d . . . . .
H7 H 0.895222 -0.095609 0.852728 0.149 Uiso 1 1 calc R U . . .
C26 C 0.73633(17) 0.1269(3) 0.5401(2) 0.0970(13) Uani 1 1 d . . . . .
H26A H 0.755614 0.116960 0.498969 0.146 Uiso 1 1 calc R U . . .
H26B H 0.702750 0.171757 0.516170 0.146 Uiso 1 1 calc R U . . .
H26C H 0.719678 0.068636 0.550724 0.146 Uiso 1 1 calc R U . . .
C28 C 0.6160(2) -0.3749(3) 0.4582(3) 0.1052(15) Uani 1 1 d . . . . .
H28A H 0.604518 -0.309638 0.452324 0.158 Uiso 1 1 calc R U . . .
H28B H 0.658404 -0.381765 0.501285 0.158 Uiso 1 1 calc R U . . .
H28C H 0.587770 -0.409376 0.476939 0.158 Uiso 1 1 calc R U . . .
C27 C 0.83340(17) -0.0081(3) 0.8163(3) 0.0968(13) Uani 1 1 d . . . . .
H27A H 0.818187 -0.017077 0.753631 0.145 Uiso 1 1 calc R U . . .
H27B H 0.831286 0.057321 0.828869 0.145 Uiso 1 1 calc R U . . .
H27C H 0.807782 -0.043502 0.839053 0.145 Uiso 1 1 calc R U . . .
C25B C 0.5798(6) 0.2046(6) 0.6180(7) 0.086(3) Uani 0.53(2) 1 d D U P A 2
H25A H 0.552314 0.227697 0.560954 0.129 Uiso 0.53(2) 1 calc R U P A 2
H25B H 0.557371 0.160305 0.638579 0.129 Uiso 0.53(2) 1 calc R U P A 2
H25C H 0.615580 0.174422 0.613700 0.129 Uiso 0.53(2) 1 calc R U P A 2
C25A C 0.6031(7) 0.2294(11) 0.5964(7) 0.093(3) Uani 0.47(2) 1 d D U P A 1
H25D H 0.563198 0.234574 0.547120 0.139 Uiso 0.47(2) 1 calc R U P A 1
H25E H 0.613478 0.164366 0.609501 0.139 Uiso 0.47(2) 1 calc R U P A 1
H25F H 0.635180 0.259161 0.582172 0.139 Uiso 0.47(2) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 H2 0.8400 . ?
O2 C2 1.355(2) . ?
O1 H1 0.8400 . ?
O1 C3 1.360(2) . ?
O3 H3 0.8400 . ?
O3 C23 1.368(2) . ?
O4 H4 0.8400 . ?
O4 C22 1.360(2) . ?
O9 H9 0.8400 . ?
O9 C28 1.402(4) . ?
O6 H6 0.8400 . ?
O6 C26 1.378(4) . ?
C9 C18 1.443(2) . ?
C9 C8 1.437(2) . ?
C9 C10 1.397(2) . ?
C7 C8 1.402(2) . ?
C7 C6 1.438(2) . ?
C7 C20 1.448(2) 5_656 ?
C18 C8 1.435(2) 5_656 ?
C18 C17 1.399(2) . ?
C10 C5 1.448(2) . ?
C10 C11 1.443(2) . ?
C6 C5 1.425(2) . ?
C6 C1 1.422(2) . ?
C5 C4 1.411(3) . ?
C20 C19 1.416(3) . ?
C20 C21 1.417(2) . ?
C1 H1A 0.9500 . ?
C1 C2 1.368(3) . ?
C2 C3 1.413(3) . ?
C17 C19 1.451(2) . ?
C17 C16 1.449(2) . ?
C3 C4 1.368(3) . ?
C11 C16 1.426(2) . ?
C11 C12 1.418(3) . ?
O5 H5B 0.8400 . ?
O5 H5A 0.8400 . ?
O5 C25B 1.365(7) . ?
O5 C25A 1.520(10) . ?
C19 C24 1.417(3) . ?
C16 C15 1.412(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.372(3) . ?
C4 H4A 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.374(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.374(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.372(3) . ?
C23 C22 1.406(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.397(3) . ?
C13 H13 0.9500 . ?
O7 H7 0.8400 . ?
O7 C27 1.388(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C25B H25A 0.9800 . ?
C25B H25B 0.9800 . ?
C25B H25C 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 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
C2 O2 H2 109.5 . . ?
C3 O1 H1 109.5 . . ?
C23 O3 H3 109.5 . . ?
C22 O4 H4 109.5 . . ?
C28 O9 H9 109.5 . . ?
C26 O6 H6 109.5 . . ?
C8 C9 C18 119.85(16) . . ?
C10 C9 C18 119.93(16) . . ?
C10 C9 C8 120.22(15) . . ?
C8 C7 C6 118.22(15) . . ?
C8 C7 C20 117.80(16) . 5_656 ?
C6 C7 C20 123.97(15) . 5_656 ?
C8 C18 C9 119.81(15) 5_656 . ?
C17 C18 C9 119.99(16) . . ?
C17 C18 C8 120.19(15) . 5_656 ?
C7 C8 C9 119.68(16) . . ?
C7 C8 C18 119.97(16) . 5_656 ?
C18 C8 C9 120.34(15) 5_656 . ?
C9 C10 C5 117.94(16) . . ?
C9 C10 C11 118.35(15) . . ?
C11 C10 C5 123.72(16) . . ?
C5 C6 C7 119.25(15) . . ?
C1 C6 C7 121.76(16) . . ?
C1 C6 C5 118.44(16) . . ?
C6 C5 C10 119.26(16) . . ?
C4 C5 C10 121.92(16) . . ?
C4 C5 C6 118.35(16) . . ?
C19 C20 C7 119.47(15) . 5_656 ?
C19 C20 C21 118.93(16) . . ?
C21 C20 C7 121.13(16) . 5_656 ?
C6 C1 H1A 119.1 . . ?
C2 C1 C6 121.76(17) . . ?
C2 C1 H1A 119.1 . . ?
O2 C2 C1 125.16(17) . . ?
O2 C2 C3 115.32(17) . . ?
C1 C2 C3 119.48(16) . . ?
C18 C17 C19 117.82(16) . . ?
C18 C17 C16 118.17(16) . . ?
C16 C17 C19 124.00(16) . . ?
O1 C3 C2 120.28(17) . . ?
O1 C3 C4 119.63(17) . . ?
C4 C3 C2 120.04(17) . . ?
C16 C11 C10 119.41(16) . . ?
C12 C11 C10 121.93(16) . . ?
C12 C11 C16 118.25(16) . . ?
C25B O5 H5B 109.5 . . ?
C25A O5 H5A 109.5 . . ?
C20 C19 C17 119.32(16) . . ?
C20 C19 C24 118.39(16) . . ?
C24 C19 C17 121.75(17) . . ?
C11 C16 C17 119.09(16) . . ?
C15 C16 C17 122.00(16) . . ?
C15 C16 C11 118.52(17) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.52(18) . . ?
C22 C21 H21 119.2 . . ?
C5 C4 H4A 119.0 . . ?
C3 C4 C5 121.91(17) . . ?
C3 C4 H4A 119.0 . . ?
C19 C24 H24 119.3 . . ?
C23 C24 C19 121.32(18) . . ?
C23 C24 H24 119.3 . . ?
C16 C15 H15 119.2 . . ?
C14 C15 C16 121.54(18) . . ?
C14 C15 H15 119.2 . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.60(18) . . ?
C13 C12 H12 119.2 . . ?
O3 C23 C24 118.88(18) . . ?
O3 C23 C22 120.75(17) . . ?
C24 C23 C22 120.34(17) . . ?
O4 C22 C21 124.44(19) . . ?
O4 C22 C23 116.03(17) . . ?
C21 C22 C23 119.50(17) . . ?
C15 C14 H14 119.9 . . ?
C15 C14 C13 120.11(19) . . ?
C13 C14 H14 119.9 . . ?
C12 C13 C14 119.95(19) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C27 O7 H7 109.5 . . ?
O6 C26 H26A 109.5 . . ?
O6 C26 H26B 109.5 . . ?
O6 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O9 C28 H28A 109.5 . . ?
O9 C28 H28B 109.5 . . ?
O9 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O7 C27 H27A 109.5 . . ?
O7 C27 H27B 109.5 . . ?
O7 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O5 C25B H25A 109.5 . . ?
O5 C25B H25B 109.5 . . ?
O5 C25B H25C 109.5 . . ?
H25A C25B H25B 109.5 . . ?
H25A C25B H25C 109.5 . . ?
H25B C25B H25C 109.5 . . ?
O5 C25A H25D 109.5 . . ?
O5 C25A H25E 109.5 . . ?
O5 C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 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
O2 C2 C3 O1 1.4(3) . . . . ?
O2 C2 C3 C4 -175.89(17) . . . . ?
O1 C3 C4 C5 -177.89(17) . . . . ?
O3 C23 C22 O4 0.3(3) . . . . ?
O3 C23 C22 C21 -177.71(19) . . . . ?
C9 C18 C17 C19 -160.47(16) . . . . ?
C9 C18 C17 C16 18.3(2) . . . . ?
C9 C10 C5 C6 18.4(2) . . . . ?
C9 C10 C5 C4 -153.56(17) . . . . ?
C9 C10 C11 C16 18.1(3) . . . . ?
C9 C10 C11 C12 -154.43(18) . . . . ?
C7 C6 C5 C10 0.0(2) . . . . ?
C7 C6 C5 C4 172.26(16) . . . . ?
C7 C6 C1 C2 -170.63(17) . . . . ?
C7 C20 C19 C17 -0.4(2) 5_656 . . . ?
C7 C20 C19 C24 -172.09(16) 5_656 . . . ?
C7 C20 C21 C22 172.12(18) 5_656 . . . ?
C18 C9 C8 C7 179.09(15) . . . . ?
C18 C9 C8 C18 -0.4(3) . . . 5_656 ?
C18 C9 C10 C5 161.96(15) . . . . ?
C18 C9 C10 C11 -18.0(2) . . . . ?
C18 C17 C19 C20 -18.4(2) . . . . ?
C18 C17 C19 C24 153.02(18) . . . . ?
C18 C17 C16 C11 -17.9(2) . . . . ?
C18 C17 C16 C15 154.81(18) . . . . ?
C8 C9 C18 C8 0.4(3) . . . 5_656 ?
C8 C9 C18 C17 179.68(16) . . . . ?
C8 C9 C10 C5 -18.1(2) . . . . ?
C8 C9 C10 C11 162.00(16) . . . . ?
C8 C7 C6 C5 -18.9(2) . . . . ?
C8 C7 C6 C1 152.33(17) . . . . ?
C8 C18 C17 C19 18.8(2) 5_656 . . . ?
C8 C18 C17 C16 -162.39(16) 5_656 . . . ?
C10 C9 C18 C8 -179.61(16) . . . 5_656 ?
C10 C9 C18 C17 -0.3(2) . . . . ?
C10 C9 C8 C7 -0.9(2) . . . . ?
C10 C9 C8 C18 179.60(16) . . . 5_656 ?
C10 C5 C4 C3 171.26(17) . . . . ?
C10 C11 C16 C17 -0.2(3) . . . . ?
C10 C11 C16 C15 -173.20(17) . . . . ?
C10 C11 C12 C13 174.3(2) . . . . ?
C6 C7 C8 C9 19.5(2) . . . . ?
C6 C7 C8 C18 -160.97(15) . . . 5_656 ?
C6 C5 C4 C3 -0.8(3) . . . . ?
C6 C1 C2 O2 175.60(17) . . . . ?
C6 C1 C2 C3 -2.0(3) . . . . ?
C5 C10 C11 C16 -161.81(17) . . . . ?
C5 C10 C11 C12 25.6(3) . . . . ?
C5 C6 C1 C2 0.7(3) . . . . ?
C20 C7 C8 C9 -160.77(15) 5_656 . . . ?
C20 C7 C8 C18 18.7(2) 5_656 . . 5_656 ?
C20 C7 C6 C5 161.38(16) 5_656 . . . ?
C20 C7 C6 C1 -27.4(3) 5_656 . . . ?
C20 C19 C24 C23 -0.1(3) . . . . ?
C20 C21 C22 O4 -178.03(19) . . . . ?
C20 C21 C22 C23 -0.3(3) . . . . ?
C1 C6 C5 C10 -171.52(16) . . . . ?
C1 C6 C5 C4 0.7(2) . . . . ?
C1 C2 C3 O1 179.28(17) . . . . ?
C1 C2 C3 C4 2.0(3) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
C17 C19 C24 C23 -171.54(18) . . . . ?
C17 C16 C15 C14 -173.7(2) . . . . ?
C11 C10 C5 C6 -161.68(17) . . . . ?
C11 C10 C5 C4 26.4(3) . . . . ?
C11 C16 C15 C14 -0.9(3) . . . . ?
C11 C12 C13 C14 -1.6(4) . . . . ?
C19 C20 C21 C22 0.0(3) . . . . ?
C19 C17 C16 C11 160.79(17) . . . . ?
C19 C17 C16 C15 -26.5(3) . . . . ?
C19 C24 C23 O3 177.91(18) . . . . ?
C19 C24 C23 C22 -0.1(3) . . . . ?
C16 C17 C19 C20 162.89(17) . . . . ?
C16 C17 C19 C24 -25.7(3) . . . . ?
C16 C11 C12 C13 1.6(3) . . . . ?
C16 C15 C14 C13 1.1(4) . . . . ?
C21 C20 C19 C17 171.80(16) . . . . ?
C21 C20 C19 C24 0.1(3) . . . . ?
C24 C23 C22 O4 178.27(19) . . . . ?
C24 C23 C22 C21 0.3(3) . . . . ?
C15 C14 C13 C12 0.2(4) . . . . ?
C12 C11 C16 C17 172.63(17) . . . . ?
C12 C11 C16 C15 -0.4(3) . . . . ?

_smtbx_masks_special_details     ?
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 0.000 0.300 0.250 78.3 22.8 '2 ?'
2 0.000 0.700 0.750 78.3 22.9 '2 ?'
3 0.196 0.135 0.069 24.8 1.0 ?
4 0.196 0.865 0.569 24.8 1.0 ?
5 0.304 0.365 0.931 24.8 1.0 ?
6 0.304 0.635 0.431 24.8 1.0 ?
7 0.500 0.200 0.750 78.3 22.9 '2 ?'
8 0.500 0.800 0.250 78.3 22.8 '2 ?'
9 0.696 0.365 0.569 24.8 1.0 ?
10 0.696 0.635 0.069 24.8 1.0 ?
11 0.804 0.135 0.431 24.8 1.0 ?
12 0.804 0.865 0.931 24.8 1.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Oxygen-sensitive
