# Supplementary Information (SI) for RSC Advances.
# 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_br26
_audit_block_doi                 10.5517/ccdc.csd.cc2hh203
_database_code_depnum_ccdc_archive 'CCDC 2308384'
loop_
_audit_author_name
_audit_author_address
'Gregory Excoffier'
;Laboratoire de Chimie Organique Appliquee, groupe de Chimie Bioorganique Annaba Badji Mokhar Annaba 
Algeria
;
_audit_update_record             
;
2023-11-16 deposited with the CCDC.	2024-07-18 downloaded from the CCDC.
;
_audit_creation_date             2023-11-15
_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         'C20 H20 O3'
_chemical_formula_sum            'C20 H20 O3'
_chemical_formula_weight         308.36
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c20 h20 o3'
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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   18.2645(5)
_cell_length_b                   9.2078(2)
_cell_length_c                   9.6666(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1625.69(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1770
_cell_measurement_temperature    295
_cell_measurement_theta_max      74.5100
_cell_measurement_theta_min      4.7920
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.867
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6225
_diffrn_reflns_point_group_measured_fraction_full 0.738
_diffrn_reflns_point_group_measured_fraction_max 0.716
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.512
_diffrn_reflns_theta_min         4.803
_diffrn_ambient_temperature      295
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6091
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00 -40.00   0.50    2.50    --  -41.15 -71.00 -65.00  136
  2  ω    118.00 160.00   0.50   25.00    --  107.24  54.00-135.00   84
  3  ω     56.00 138.00   0.50   25.00    --  107.24 -71.00 -65.00  164
  4  ω     32.00 108.00   0.50   25.00    --  107.24-107.00-149.00  152
  5  ω    -39.00  -9.00   0.50    2.50    --  -41.15 125.00  60.00   60
  6  ω    -85.00 -44.00   0.50    2.50    --  -41.15 125.00  60.00   82
  7  ω     29.00  87.00   0.50    2.50    --   41.15-125.00 -30.00  116
  8  ω     24.00  65.00   0.50    2.50    --   41.15 -99.00 150.00   82
  9  ω    119.00 175.00   0.50   25.00    --  107.24 111.00 -90.00  112
 10  ω     34.00 136.00   0.50   25.00    --  107.24 -30.00 -90.00  204
 11  ω     40.00 107.00   0.50   25.00    --  107.24-111.00 120.00  134
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1330825000
_diffrn_orient_matrix_UB_12      0.0487322000
_diffrn_orient_matrix_UB_13      0.0291548000
_diffrn_orient_matrix_UB_21      0.0005297000
_diffrn_orient_matrix_UB_22      -0.0250874000
_diffrn_orient_matrix_UB_23      0.1521296000
_diffrn_orient_matrix_UB_31      0.1014306000
_diffrn_orient_matrix_UB_32      0.0641229000
_diffrn_orient_matrix_UB_33      0.0373381000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.376
_reflns_Friedel_fraction_full    0.438
_reflns_Friedel_fraction_max     0.418
_reflns_number_gt                1973
_reflns_number_total             2390
_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 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.128
_refine_diff_density_min         -0.125
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details 
;
 Flack x determined using 427 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.2(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2390
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.045
_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)+(0.0524P)²+0.0249P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1106
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,
 H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C17(H17), C19(H19)
2.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_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 0.37488(11) 0.6826(2) 0.7999(2) 0.0528(5) Uani 1 1 d . . . . .
O2 O 0.39887(19) 0.2966(3) 0.4835(3) 0.0802(8) Uani 1 1 d . . . . .
O3 O 0.57112(15) 0.7375(3) 0.4885(4) 0.0775(8) Uani 1 1 d . . . . .
C1 C 0.43911(15) 0.5873(3) 0.5431(3) 0.0431(6) Uani 1 1 d . . . . .
H1 H 0.479818 0.524177 0.515723 0.052 Uiso 1 1 calc R U . . .
C2 C 0.38607(16) 0.4990(3) 0.6282(3) 0.0443(6) Uani 1 1 d . . . . .
C3 C 0.3695(2) 0.3502(3) 0.5854(4) 0.0576(8) Uani 1 1 d . . . . .
C4 C 0.3181(3) 0.2635(4) 0.6732(5) 0.0775(11) Uani 1 1 d . . . . .
H4A H 0.346184 0.210098 0.741609 0.093 Uiso 1 1 calc R U . . .
H4B H 0.292893 0.193383 0.615486 0.093 Uiso 1 1 calc R U . . .
C5 C 0.2623(2) 0.3567(4) 0.7463(5) 0.0742(10) Uani 1 1 d . . . . .
H5A H 0.232954 0.296675 0.807403 0.089 Uiso 1 1 calc R U . . .
H5B H 0.229818 0.400485 0.678672 0.089 Uiso 1 1 calc R U . . .
C6 C 0.29935(18) 0.4746(3) 0.8293(3) 0.0556(7) Uani 1 1 d . . . . .
H6A H 0.263117 0.544365 0.860421 0.067 Uiso 1 1 calc R U . . .
H6B H 0.322303 0.432310 0.910362 0.067 Uiso 1 1 calc R U . . .
C7 C 0.35572(16) 0.5499(3) 0.7442(3) 0.0448(6) Uani 1 1 d . . . . .
C8 C 0.43544(15) 0.7522(3) 0.7473(3) 0.0470(6) Uani 1 1 d . . . . .
C9 C 0.4570(2) 0.8793(4) 0.8331(4) 0.0608(8) Uani 1 1 d . . . . .
H9A H 0.482909 0.846037 0.914819 0.073 Uiso 1 1 calc R U . . .
H9B H 0.413523 0.930882 0.863090 0.073 Uiso 1 1 calc R U . . .
C10 C 0.5059(2) 0.9813(4) 0.7510(5) 0.0729(10) Uani 1 1 d . . . . .
H10A H 0.476876 1.031579 0.681907 0.087 Uiso 1 1 calc R U . . .
H10B H 0.526844 1.053351 0.812479 0.087 Uiso 1 1 calc R U . . .
C11 C 0.5665(2) 0.8978(5) 0.6808(4) 0.0685(9) Uani 1 1 d . . . . .
H11A H 0.595483 0.964182 0.625391 0.082 Uiso 1 1 calc R U . . .
H11B H 0.598305 0.856147 0.750670 0.082 Uiso 1 1 calc R U . . .
C12 C 0.53789(18) 0.7784(3) 0.5897(4) 0.0540(7) Uani 1 1 d . . . . .
C13 C 0.46907(15) 0.7079(3) 0.6316(3) 0.0444(6) Uani 1 1 d . . . . .
C14 C 0.40291(15) 0.6459(3) 0.4125(3) 0.0425(5) Uani 1 1 d . . . . .
C15 C 0.42084(19) 0.5892(4) 0.2842(3) 0.0581(7) Uani 1 1 d . . . . .
H15 H 0.455673 0.515888 0.276881 0.070 Uiso 1 1 calc R U . . .
C16 C 0.3866(2) 0.6422(4) 0.1668(3) 0.0676(10) Uani 1 1 d . . . . .
H16 H 0.398124 0.603349 0.080727 0.081 Uiso 1 1 calc R U . . .
C17 C 0.3355(2) 0.7522(4) 0.1762(4) 0.0651(9) Uani 1 1 d . . . . .
H17 H 0.312970 0.786588 0.096425 0.078 Uiso 1 1 calc R U . . .
C18 C 0.31756(15) 0.8115(3) 0.3027(4) 0.0535(7) Uani 1 1 d . . . . .
C19 C 0.35154(16) 0.7572(3) 0.4203(3) 0.0458(6) Uani 1 1 d . . . . .
H19 H 0.339718 0.796122 0.506247 0.055 Uiso 1 1 calc R U . . .
C20 C 0.2634(2) 0.9343(4) 0.3149(5) 0.0761(11) Uani 1 1 d . . . . .
H20A H 0.245782 0.959907 0.224589 0.114 Uiso 1 1 calc R U . . .
H20B H 0.286992 1.016899 0.356083 0.114 Uiso 1 1 calc R U . . .
H20C H 0.223097 0.904422 0.371796 0.114 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C7 1.380(4) . ?
O1 C8 1.376(4) . ?
O2 C3 1.225(5) . ?
O3 C12 1.211(5) . ?
C1 H1 0.9800 . ?
C1 C2 1.508(4) . ?
C1 C13 1.505(4) . ?
C1 C14 1.524(4) . ?
C2 C3 1.463(4) . ?
C2 C7 1.336(4) . ?
C3 C4 1.496(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.509(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.510(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.489(4) . ?
C8 C9 1.488(4) . ?
C8 C13 1.340(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.519(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.509(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.502(5) . ?
C12 C13 1.471(4) . ?
C14 C15 1.385(4) . ?
C14 C19 1.392(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.385(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.379(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.378(6) . ?
C18 C19 1.389(5) . ?
C18 C20 1.507(5) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 O1 C7 118.2(2) . . ?
C2 C1 H1 108.4 . . ?
C2 C1 C14 111.3(2) . . ?
C13 C1 H1 108.4 . . ?
C13 C1 C2 108.8(2) . . ?
C13 C1 C14 111.5(2) . . ?
C14 C1 H1 108.4 . . ?
C3 C2 C1 118.9(3) . . ?
C7 C2 C1 122.4(3) . . ?
C7 C2 C3 118.7(3) . . ?
O2 C3 C2 120.9(3) . . ?
O2 C3 C4 121.1(3) . . ?
C2 C3 C4 118.0(3) . . ?
C3 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
C3 C4 C5 112.7(3) . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 C6 110.7(3) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C7 C6 C5 110.6(3) . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
O1 C7 C6 111.8(2) . . ?
C2 C7 O1 122.2(3) . . ?
C2 C7 C6 126.0(3) . . ?
O1 C8 C9 111.9(3) . . ?
C13 C8 O1 122.4(3) . . ?
C13 C8 C9 125.7(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 C10 110.5(3) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 C9 110.6(3) . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C10 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 C10 112.4(3) . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
O3 C12 C11 121.8(3) . . ?
O3 C12 C13 120.9(3) . . ?
C13 C12 C11 117.3(3) . . ?
C8 C13 C1 122.1(3) . . ?
C8 C13 C12 119.2(3) . . ?
C12 C13 C1 118.7(3) . . ?
C15 C14 C1 120.4(3) . . ?
C15 C14 C19 119.1(3) . . ?
C19 C14 C1 120.5(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.6(3) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.7(3) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.7(3) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C19 118.5(3) . . ?
C17 C18 C20 121.5(3) . . ?
C19 C18 C20 119.9(4) . . ?
C14 C19 H19 119.3 . . ?
C18 C19 C14 121.4(3) . . ?
C18 C19 H19 119.3 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 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
O1 C8 C9 C10 -161.2(3) . . . . ?
O1 C8 C13 C1 5.7(4) . . . . ?
O1 C8 C13 C12 -173.7(3) . . . . ?
O2 C3 C4 C5 -152.7(4) . . . . ?
O3 C12 C13 C1 -2.3(5) . . . . ?
O3 C12 C13 C8 177.2(3) . . . . ?
C1 C2 C3 O2 1.2(5) . . . . ?
C1 C2 C3 C4 178.5(3) . . . . ?
C1 C2 C7 O1 -4.9(4) . . . . ?
C1 C2 C7 C6 175.7(3) . . . . ?
C1 C14 C15 C16 179.0(3) . . . . ?
C1 C14 C19 C18 -179.6(3) . . . . ?
C2 C1 C13 C8 -19.2(4) . . . . ?
C2 C1 C13 C12 160.3(2) . . . . ?
C2 C1 C14 C15 -108.4(3) . . . . ?
C2 C1 C14 C19 71.8(3) . . . . ?
C2 C3 C4 C5 29.9(6) . . . . ?
C3 C2 C7 O1 172.5(3) . . . . ?
C3 C2 C7 C6 -6.8(5) . . . . ?
C3 C4 C5 C6 -54.6(5) . . . . ?
C4 C5 C6 C7 48.0(4) . . . . ?
C5 C6 C7 O1 162.0(3) . . . . ?
C5 C6 C7 C2 -18.6(4) . . . . ?
C7 O1 C8 C9 -169.8(3) . . . . ?
C7 O1 C8 C13 10.7(4) . . . . ?
C7 C2 C3 O2 -176.4(3) . . . . ?
C7 C2 C3 C4 1.0(5) . . . . ?
C8 O1 C7 C2 -11.2(4) . . . . ?
C8 O1 C7 C6 168.3(3) . . . . ?
C8 C9 C10 C11 -48.6(4) . . . . ?
C9 C8 C13 C1 -173.7(3) . . . . ?
C9 C8 C13 C12 6.9(4) . . . . ?
C9 C10 C11 C12 56.0(5) . . . . ?
C10 C11 C12 O3 151.2(4) . . . . ?
C10 C11 C12 C13 -31.5(5) . . . . ?
C11 C12 C13 C1 -179.6(3) . . . . ?
C11 C12 C13 C8 -0.1(4) . . . . ?
C13 C1 C2 C3 -158.6(3) . . . . ?
C13 C1 C2 C7 18.8(4) . . . . ?
C13 C1 C14 C15 130.0(3) . . . . ?
C13 C1 C14 C19 -49.9(3) . . . . ?
C13 C8 C9 C10 18.3(5) . . . . ?
C14 C1 C2 C3 78.1(3) . . . . ?
C14 C1 C2 C7 -104.5(3) . . . . ?
C14 C1 C13 C8 104.0(3) . . . . ?
C14 C1 C13 C12 -76.6(3) . . . . ?
C14 C15 C16 C17 0.8(6) . . . . ?
C15 C14 C19 C18 0.6(4) . . . . ?
C15 C16 C17 C18 0.0(6) . . . . ?
C16 C17 C18 C19 -0.6(5) . . . . ?
C16 C17 C18 C20 178.3(3) . . . . ?
C17 C18 C19 C14 0.3(4) . . . . ?
C19 C14 C15 C16 -1.1(5) . . . . ?
C20 C18 C19 C14 -178.7(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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.251
_oxdiff_exptl_absorpt_empirical_full_min 0.675
