# Electronic Supplementary Material (ESI) for Molecular Systems Design & Engineering.
# This journal is © The Royal Society of Chemistry 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_cu-4673
_database_code_depnum_ccdc_archive 'CCDC 2203101'
loop_
_audit_author_name
_audit_author_address
'Dr. Elisabeth Irran'
;TU Berlin
Germany
;
_audit_update_record             
;
2022-08-23 deposited with the CCDC.	2022-10-04 downloaded from the CCDC.
;
_audit_creation_date             2022-02-16
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.12.21 svn.raa29eb21 for OlexSys, GUI svn.r6440)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            DCF-ME
_chemical_name_systematic        
'Methyl 2-(2,7-dichloro-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoate'
_chemical_formula_moiety         'C21 H12 Cl2 O5'
_chemical_formula_sum            'C21 H12 Cl2 O5'
_chemical_formula_weight         415.21
_chemical_melting_point          N.A.
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'
Cl Cl 0.3639 0.7018 '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      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                   8.3835(5)
_cell_length_b                   9.1987(5)
_cell_length_c                   12.3017(7)
_cell_angle_alpha                80.547(5)
_cell_angle_beta                 88.171(4)
_cell_angle_gamma                74.491(5)
_cell_volume                     901.65(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2619
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      70.1230
_cell_measurement_theta_min      3.6120
_shelx_estimated_absorpt_T_max   0.418
_shelx_estimated_absorpt_T_min   0.333
_exptl_absorpt_coefficient_mu    3.526
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5985
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.617
_diffrn_reflns_theta_min         3.643
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean 10.5435
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  -7.00   1.00   12.50    --  -41.37 125.00 120.00   43
  2  ω   -115.00 -18.00   1.00   12.50    --  -41.37 -38.00-120.00   97
  3  ω   -114.00 -19.00   1.00   12.50    --  -41.37 -57.00   0.00   95
  4  ω      1.00  52.00   1.00   12.50    --   41.37 -99.00 120.00   51
  5  ω     48.00  93.00   1.00   12.50    --   41.37-125.00 -60.00   45
  6  ω     82.00 158.00   1.00   15.00    --  103.94  77.00 -30.00   76
  7  ω     41.00 125.00   1.00   15.00    --  103.94 -61.00 -30.00   84
  8  ω     29.00 136.00   1.00   15.00    --  103.94 -77.00-150.00  107
  9  ω     43.00 106.00   1.00   15.00    --  103.94-111.00-150.00   63
 10  ω     80.00 109.00   1.00   15.00    --  103.94-111.00   0.00   29
 11  ω     82.00 140.00   1.00   15.00    --  103.94  77.00  90.00   58
 12  ω    113.00 140.00   1.00   15.00    --  103.94 111.00   0.00   27
 13  ω     96.00 123.00   1.00   15.00    --  103.94 111.00-180.00   27
 14  ω     79.00 110.00   1.00   15.00    --  103.94-119.00  89.00   31
 15  ω     87.00 120.00   1.00   15.00    --  103.94  61.00 -60.00   33
 16  ω     77.00 125.00   1.00   15.00    --  103.94  61.00 -90.00   48
 17  ω     55.00 142.00   1.00   15.00    --  103.94 178.00-120.00   87
 18  ω     62.00 146.00   1.00   15.00    --  103.94  15.00  90.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2900
_reflns_number_total             3457
_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       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         3457
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0647
_refine_ls_restrained_S_all      1.033
_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)+(0.1328P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1770
_refine_ls_wR_factor_ref         0.1906
_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
2. Others
 Sof(H3)=1-FVAR(1)
 Sof(H1)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C9(H9), C12(H12), C15(H15), C16(H16), C17(H17), C18(H18)
3.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
3.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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
Cl1 Cl -0.15646(8) 0.12985(7) 0.30143(5) 0.0296(2) Uani 1 1 d . . . . .
Cl2 Cl 0.80727(10) 0.63553(9) 0.16315(6) 0.0395(3) Uani 1 1 d . . . . .
O1 O -0.0172(3) 0.0037(2) 0.10407(17) 0.0321(5) Uani 1 1 d . . . . .
H1 H 0.004010 -0.003018 0.037595 0.048 Uiso 0.59(6) 1 calc R U P A 1
O2 O 0.4472(3) 0.2035(2) 0.07123(17) 0.0291(5) Uani 1 1 d . . . . .
O3 O 0.8828(3) 0.4281(3) -0.00888(18) 0.0350(5) Uani 1 1 d . . . . .
H3 H 0.931(11) 0.472(9) 0.013(7) 0.02(2) Uiso 0.41(6) 1 d . . P A 2
O4 O 0.4846(3) 0.2012(3) 0.4319(2) 0.0443(6) Uani 1 1 d . . . . .
O5 O 0.4187(4) 0.2781(3) 0.59488(19) 0.0505(7) Uani 1 1 d . . . . .
C00O C 0.4093(4) 0.2956(3) 0.4851(2) 0.0334(7) Uani 1 1 d . . . . .
C1 C 0.3055(4) 0.1908(3) 0.1264(2) 0.0257(6) Uani 1 1 d . . . . .
C2 C 0.2209(4) 0.0989(3) 0.0886(2) 0.0294(6) Uani 1 1 d . . . . .
H2 H 0.262246 0.047663 0.028386 0.035 Uiso 1 1 calc R U . . .
C3 C 0.0732(4) 0.0812(3) 0.1398(2) 0.0273(6) Uani 1 1 d . . . . .
C4 C 0.0209(3) 0.1552(3) 0.2338(2) 0.0257(6) Uani 1 1 d . . . . .
C5 C 0.1044(4) 0.2487(3) 0.2689(2) 0.0268(6) Uani 1 1 d . . . . .
H5 H 0.064610 0.298882 0.329899 0.032 Uiso 1 1 calc R U . . .
C6 C 0.2499(4) 0.2710(3) 0.2148(2) 0.0250(6) Uani 1 1 d . . . . .
C7 C 0.3357(3) 0.3732(3) 0.2430(2) 0.0262(6) Uani 1 1 d . . . . .
C8 C 0.4762(3) 0.3894(3) 0.1826(2) 0.0241(6) Uani 1 1 d . . . . .
C9 C 0.5675(3) 0.4931(3) 0.2018(2) 0.0265(6) Uani 1 1 d . . . . .
H9 H 0.535329 0.552724 0.258888 0.032 Uiso 1 1 calc R U . . .
C10 C 0.7005(4) 0.5071(3) 0.1389(2) 0.0277(6) Uani 1 1 d . . . . .
C11 C 0.7572(3) 0.4173(3) 0.0530(2) 0.0275(6) Uani 1 1 d . . . . .
C12 C 0.6670(4) 0.3148(3) 0.0335(2) 0.0273(6) Uani 1 1 d . . . . .
H12 H 0.700293 0.253602 -0.022596 0.033 Uiso 1 1 calc R U . . .
C13 C 0.5302(4) 0.3036(3) 0.0962(2) 0.0263(6) Uani 1 1 d . . . . .
C14 C 0.2653(3) 0.4786(3) 0.3223(2) 0.0258(6) Uani 1 1 d . . . . .
C15 C 0.1620(4) 0.6192(3) 0.2773(2) 0.0291(6) Uani 1 1 d . . . . .
H15 H 0.141643 0.641980 0.200008 0.035 Uiso 1 1 calc R U . . .
C16 C 0.0882(4) 0.7266(3) 0.3427(3) 0.0349(7) Uani 1 1 d . . . . .
H16 H 0.016404 0.821724 0.310778 0.042 Uiso 1 1 calc R U . . .
C17 C 0.1197(4) 0.6945(4) 0.4557(3) 0.0381(7) Uani 1 1 d . . . . .
H17 H 0.070957 0.768632 0.500974 0.046 Uiso 1 1 calc R U . . .
C18 C 0.2215(4) 0.5555(4) 0.5021(3) 0.0364(7) Uani 1 1 d . . . . .
H18 H 0.240919 0.533720 0.579434 0.044 Uiso 1 1 calc R U . . .
C19 C 0.2969(4) 0.4456(3) 0.4362(2) 0.0301(6) Uani 1 1 d . . . . .
C20 C 0.5195(6) 0.1303(4) 0.6492(3) 0.0605(11) Uani 1 1 d . . . . .
H20A H 0.634071 0.115524 0.624287 0.091 Uiso 1 1 calc R U . . .
H20B H 0.475771 0.048594 0.630534 0.091 Uiso 1 1 calc R U . . .
H20C H 0.516209 0.127444 0.729197 0.091 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C4 1.732(3) . ?
Cl2 C10 1.728(3) . ?
O1 H1 0.8400 . ?
O1 C3 1.300(3) . ?
O2 C1 1.372(3) . ?
O2 C13 1.370(3) . ?
O3 H3 0.73(9) . ?
O3 C11 1.296(4) . ?
O4 C00O 1.204(4) . ?
O5 C00O 1.335(4) . ?
O5 C20 1.460(4) . ?
C00O C19 1.491(4) . ?
C1 C2 1.380(4) . ?
C1 C6 1.411(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.407(4) . ?
C3 C4 1.436(4) . ?
C4 C5 1.371(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.418(4) . ?
C6 C7 1.417(4) . ?
C7 C8 1.401(4) . ?
C7 C14 1.487(4) . ?
C8 C9 1.424(4) . ?
C8 C13 1.418(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.360(4) . ?
C10 C11 1.438(4) . ?
C11 C12 1.409(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(4) . ?
C14 C15 1.388(4) . ?
C14 C19 1.401(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.392(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.405(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
C3 O1 H1 109.5 . . ?
C13 O2 C1 120.0(2) . . ?
C11 O3 H3 111(7) . . ?
C00O O5 C20 115.6(3) . . ?
O4 C00O O5 123.6(3) . . ?
O4 C00O C19 123.9(3) . . ?
O5 C00O C19 112.5(3) . . ?
O2 C1 C2 116.1(2) . . ?
O2 C1 C6 120.9(2) . . ?
C2 C1 C6 122.9(3) . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.8(3) . . ?
C3 C2 H2 120.1 . . ?
O1 C3 C2 122.7(3) . . ?
O1 C3 C4 119.6(3) . . ?
C2 C3 C4 117.7(2) . . ?
C3 C4 Cl1 118.7(2) . . ?
C5 C4 Cl1 119.5(2) . . ?
C5 C4 C3 121.8(3) . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 117.3(2) . . ?
C1 C6 C7 119.7(3) . . ?
C7 C6 C5 122.9(2) . . ?
C6 C7 C14 121.1(2) . . ?
C8 C7 C6 118.4(2) . . ?
C8 C7 C14 119.9(2) . . ?
C7 C8 C9 122.8(2) . . ?
C7 C8 C13 120.0(2) . . ?
C13 C8 C9 117.2(2) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 Cl2 119.2(2) . . ?
C9 C10 C11 122.3(2) . . ?
C11 C10 Cl2 118.5(2) . . ?
O3 C11 C10 124.0(3) . . ?
O3 C11 C12 118.4(3) . . ?
C12 C11 C10 117.6(3) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.7(3) . . ?
C13 C12 H12 120.1 . . ?
O2 C13 C8 120.8(2) . . ?
O2 C13 C12 116.4(2) . . ?
C12 C13 C8 122.9(2) . . ?
C15 C14 C7 115.8(2) . . ?
C15 C14 C19 119.4(3) . . ?
C19 C14 C7 124.8(3) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.2(3) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.5(3) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.1(3) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.7(3) . . ?
C19 C18 H18 119.6 . . ?
C14 C19 C00O 119.8(3) . . ?
C14 C19 C18 119.0(3) . . ?
C18 C19 C00O 121.2(3) . . ?
O5 C20 H20A 109.5 . . ?
O5 C20 H20B 109.5 . . ?
O5 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
Cl1 C4 C5 C6 180.0(2) . . . . ?
Cl2 C10 C11 O3 -1.0(4) . . . . ?
Cl2 C10 C11 C12 -179.1(2) . . . . ?
O1 C3 C4 Cl1 3.5(4) . . . . ?
O1 C3 C4 C5 -174.4(3) . . . . ?
O2 C1 C2 C3 -179.2(2) . . . . ?
O2 C1 C6 C5 -178.6(2) . . . . ?
O2 C1 C6 C7 3.8(4) . . . . ?
O3 C11 C12 C13 -178.4(3) . . . . ?
O4 C00O C19 C14 4.5(5) . . . . ?
O4 C00O C19 C18 -175.5(3) . . . . ?
O5 C00O C19 C14 -176.2(3) . . . . ?
O5 C00O C19 C18 3.9(4) . . . . ?
C1 O2 C13 C8 3.2(4) . . . . ?
C1 O2 C13 C12 -177.0(2) . . . . ?
C1 C2 C3 O1 175.8(3) . . . . ?
C1 C2 C3 C4 -3.0(4) . . . . ?
C1 C6 C7 C8 -1.1(4) . . . . ?
C1 C6 C7 C14 169.5(3) . . . . ?
C2 C1 C6 C5 2.9(4) . . . . ?
C2 C1 C6 C7 -174.7(3) . . . . ?
C2 C3 C4 Cl1 -177.7(2) . . . . ?
C2 C3 C4 C5 4.4(4) . . . . ?
C3 C4 C5 C6 -2.2(4) . . . . ?
C4 C5 C6 C1 -1.5(4) . . . . ?
C4 C5 C6 C7 176.1(3) . . . . ?
C5 C6 C7 C8 -178.5(3) . . . . ?
C5 C6 C7 C14 -7.9(4) . . . . ?
C6 C1 C2 C3 -0.6(5) . . . . ?
C6 C7 C8 C9 177.7(2) . . . . ?
C6 C7 C8 C13 -0.6(4) . . . . ?
C6 C7 C14 C15 -88.3(3) . . . . ?
C6 C7 C14 C19 92.0(3) . . . . ?
C7 C8 C9 C10 -178.3(3) . . . . ?
C7 C8 C13 O2 -0.4(4) . . . . ?
C7 C8 C13 C12 179.7(3) . . . . ?
C7 C14 C15 C16 179.6(3) . . . . ?
C7 C14 C19 C00O 0.4(4) . . . . ?
C7 C14 C19 C18 -179.7(3) . . . . ?
C8 C7 C14 C15 82.2(3) . . . . ?
C8 C7 C14 C19 -97.5(3) . . . . ?
C8 C9 C10 Cl2 179.2(2) . . . . ?
C8 C9 C10 C11 -1.4(4) . . . . ?
C9 C8 C13 O2 -178.8(2) . . . . ?
C9 C8 C13 C12 1.4(4) . . . . ?
C9 C10 C11 O3 179.7(3) . . . . ?
C9 C10 C11 C12 1.5(4) . . . . ?
C10 C11 C12 C13 -0.1(4) . . . . ?
C11 C12 C13 O2 178.9(2) . . . . ?
C11 C12 C13 C8 -1.3(4) . . . . ?
C13 O2 C1 C2 173.8(2) . . . . ?
C13 O2 C1 C6 -4.9(4) . . . . ?
C13 C8 C9 C10 0.0(4) . . . . ?
C14 C7 C8 C9 7.0(4) . . . . ?
C14 C7 C8 C13 -171.3(2) . . . . ?
C14 C15 C16 C17 1.0(4) . . . . ?
C15 C14 C19 C00O -179.3(2) . . . . ?
C15 C14 C19 C18 0.6(4) . . . . ?
C15 C16 C17 C18 -1.1(5) . . . . ?
C16 C17 C18 C19 1.1(5) . . . . ?
C17 C18 C19 C00O 179.1(3) . . . . ?
C17 C18 C19 C14 -0.8(5) . . . . ?
C19 C14 C15 C16 -0.7(4) . . . . ?
C20 O5 C00O O4 -3.9(5) . . . . ?
C20 O5 C00O C19 176.7(3) . . . . ?


_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
;
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: H2O'
_chemical_properties_physical    Hygroscopic,Light-sensitive,Photo-sensitive
