# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_18h3
_database_code_depnum_ccdc_archive 'CCDC 2096385'
loop_
_audit_author_name
_audit_author_address
'Jiang-Chun Wei'
;shenyang pharmaceutical university
China
;
_audit_update_record             
;
2021-07-14 deposited with the CCDC.	2023-08-09 downloaded from the CCDC.
;
_audit_creation_date             2021-07-09
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H26 O3'
_chemical_formula_sum            'C19 H26 O3'
_chemical_formula_weight         302.40
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H30 N30 O30 '
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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.22994(11)
_cell_length_b                   10.47670(16)
_cell_length_c                   24.3448(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1588.96(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5498
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.9940
_cell_measurement_theta_min      4.5790
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
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    1.264
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            6671
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.802
_diffrn_reflns_theta_min         3.631
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -17.00   1.00    2.00    --  -41.80 -38.00  90.00   99
  2  ω    -96.00  -2.00   1.00    2.00    --  -41.80 125.00  30.00   94
  3  ω     17.00 116.00   1.00    2.00    --   41.80  38.00  30.00   99
  4  ω     25.00 110.00   1.00    6.00    --  107.51 -95.00 -30.00   85
  5  ω     94.00 178.00   1.00    6.00    --  107.51 125.00 -30.00   84
  6  ω     31.00 136.00   1.00    6.00    --  107.51 -30.00   0.00  105
  7  ω     31.00 136.00   1.00    6.00    --  107.51 -30.00 -90.00  105
  8  ω     25.00  52.00   1.00    6.00    --  107.51 -95.00 -90.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0051281000
_diffrn_orient_matrix_UB_12      -0.1139955000
_diffrn_orient_matrix_UB_13      -0.0399676000
_diffrn_orient_matrix_UB_21      -0.0102060000
_diffrn_orient_matrix_UB_22      0.0928848000
_diffrn_orient_matrix_UB_23      -0.0489718000
_diffrn_orient_matrix_UB_31      0.2470254000
_diffrn_orient_matrix_UB_32      0.0014505000
_diffrn_orient_matrix_UB_33      -0.0028845000
_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         0.632
_reflns_Friedel_fraction_full    0.920
_reflns_Friedel_fraction_max     0.871
_reflns_number_gt                2952
_reflns_number_total             2997
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.110
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 
;
 Flack x determined using 1124 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2997
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      1.089
_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)+(0.0410P)²+0.2000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0744
_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:
 C5(H5), C9(H9), C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C6(H6A,H6B), C7(H7A,H7B), C11(H11A,H11B), C13(H13A,H13B),
 C15(H15A,H15B)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;
_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 0.9488(2) 0.25799(11) 0.78724(5) 0.0377(3) Uani 1 1 d . . . . .
O2 O 0.15493(18) 0.39963(12) 0.56374(5) 0.0326(3) Uani 1 1 d . . . . .
O3 O 0.8576(3) 0.13890(11) 0.71760(5) 0.0403(3) Uani 1 1 d . . . . .
C1 C 0.8197(3) 0.37151(14) 0.70909(6) 0.0246(3) Uani 1 1 d . . . . .
H1A H 0.948728 0.405243 0.692178 0.030 Uiso 1 1 calc R U . . .
H1B H 0.766913 0.435386 0.734581 0.030 Uiso 1 1 calc R U . . .
C2 C 0.8782(3) 0.25373(16) 0.74102(6) 0.0277(3) Uani 1 1 d . . . . .
C4 C 0.7714(3) 0.11331(16) 0.66186(6) 0.0290(4) Uani 1 1 d . . . . .
C5 C 0.7287(2) 0.23720(14) 0.62931(6) 0.0224(3) Uani 1 1 d . . . . .
H5 H 0.868468 0.263091 0.614609 0.027 Uiso 1 1 calc R U . . .
C6 C 0.5850(3) 0.21545(14) 0.57889(6) 0.0248(3) Uani 1 1 d . . . . .
H6A H 0.635746 0.141735 0.558570 0.030 Uiso 1 1 calc R U . . .
H6B H 0.439089 0.198576 0.590710 0.030 Uiso 1 1 calc R U . . .
C7 C 0.5886(3) 0.33278(13) 0.54187(6) 0.0232(3) Uani 1 1 d . . . . .
H7A H 0.488452 0.319861 0.511862 0.028 Uiso 1 1 calc R U . . .
H7B H 0.730877 0.341659 0.526166 0.028 Uiso 1 1 calc R U . . .
C8 C 0.5303(2) 0.45618(14) 0.57169(6) 0.0203(3) Uani 1 1 d . . . . .
C9 C 0.6558(2) 0.47121(13) 0.62647(6) 0.0202(3) Uani 1 1 d . . . . .
H9 H 0.806458 0.480897 0.615686 0.024 Uiso 1 1 calc R U . . .
C10 C 0.6503(2) 0.35139(14) 0.66419(6) 0.0213(3) Uani 1 1 d . . . . .
C11 C 0.5956(3) 0.59899(14) 0.65536(6) 0.0244(3) Uani 1 1 d . . . . .
H11A H 0.530967 0.581087 0.690784 0.029 Uiso 1 1 calc R U . . .
H11B H 0.724353 0.649059 0.661496 0.029 Uiso 1 1 calc R U . . .
C12 C 0.4374(2) 0.67547(14) 0.61982(6) 0.0235(3) Uani 1 1 d . . . . .
H12 H 0.402024 0.756977 0.637370 0.028 Uiso 1 1 calc R U . . .
C13 C 0.2346(2) 0.59413(15) 0.61197(6) 0.0245(3) Uani 1 1 d . . . . .
H13A H 0.173793 0.572952 0.647506 0.029 Uiso 1 1 calc R U . . .
H13B H 0.128386 0.642182 0.591437 0.029 Uiso 1 1 calc R U . . .
C14 C 0.2903(2) 0.47246(15) 0.58119(6) 0.0228(3) Uani 1 1 d . . . . .
C15 C 0.5918(3) 0.57282(14) 0.53567(6) 0.0244(3) Uani 1 1 d . . . . .
H15A H 0.744622 0.570694 0.528119 0.029 Uiso 1 1 calc R U . . .
H15B H 0.516362 0.567824 0.500882 0.029 Uiso 1 1 calc R U . . .
C16 C 0.5360(3) 0.69723(15) 0.56389(6) 0.0245(3) Uani 1 1 d . . . . .
C17 C 0.5646(3) 0.81042(16) 0.54129(7) 0.0349(4) Uani 1 1 d . . . . .
H17A H 0.634(4) 0.818(2) 0.5052(9) 0.043(6) Uiso 1 1 d . . . . .
H17B H 0.521(4) 0.890(2) 0.5608(9) 0.046(6) Uiso 1 1 d . . . . .
C18 C 0.9468(3) 0.03619(16) 0.63388(8) 0.0387(4) Uani 1 1 d . . . . .
H18A H 1.073114 0.087882 0.630020 0.058 Uiso 1 1 calc R U . . .
H18B H 0.898311 0.009558 0.598247 0.058 Uiso 1 1 calc R U . . .
H18C H 0.979671 -0.037577 0.655708 0.058 Uiso 1 1 calc R U . . .
C19 C 0.5766(3) 0.02890(16) 0.67223(7) 0.0367(4) Uani 1 1 d . . . . .
H19A H 0.620633 -0.047057 0.691189 0.055 Uiso 1 1 calc R U . . .
H19B H 0.512083 0.006104 0.637788 0.055 Uiso 1 1 calc R U . . .
H19C H 0.474246 0.074444 0.694250 0.055 Uiso 1 1 calc R U . . .
C20 C 0.4299(3) 0.32965(15) 0.69105(6) 0.0253(3) Uani 1 1 d . . . . .
H20A H 0.377000 0.408959 0.705437 0.038 Uiso 1 1 calc R U . . .
H20B H 0.443805 0.268923 0.720359 0.038 Uiso 1 1 calc R U . . .
H20C H 0.331197 0.297504 0.664101 0.038 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 C2 1.209(2) . ?
O2 C14 1.214(2) . ?
O3 C2 1.3374(19) . ?
O3 C4 1.4839(19) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.503(2) . ?
C1 C10 1.534(2) . ?
C4 C5 1.544(2) . ?
C4 C18 1.520(3) . ?
C4 C19 1.523(2) . ?
C5 H5 0.9800 . ?
C5 C6 1.536(2) . ?
C5 C10 1.5461(19) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.524(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.5265(19) . ?
C8 C9 1.5538(18) . ?
C8 C14 1.523(2) . ?
C8 C15 1.5519(19) . ?
C9 H9 0.9800 . ?
C9 C10 1.5558(19) . ?
C9 C11 1.558(2) . ?
C10 C20 1.538(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.537(2) . ?
C12 H12 0.9800 . ?
C12 C13 1.536(2) . ?
C12 C16 1.511(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.519(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.514(2) . ?
C16 C17 1.319(2) . ?
C17 H17A 0.98(2) . ?
C17 H17B 1.00(2) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
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
C2 O3 C4 125.95(12) . . ?
H1A C1 H1B 107.5 . . ?
C2 C1 H1A 108.5 . . ?
C2 C1 H1B 108.5 . . ?
C2 C1 C10 114.99(12) . . ?
C10 C1 H1A 108.5 . . ?
C10 C1 H1B 108.5 . . ?
O1 C2 O3 117.70(14) . . ?
O1 C2 C1 122.63(15) . . ?
O3 C2 C1 119.65(13) . . ?
O3 C4 C5 112.33(12) . . ?
O3 C4 C18 104.22(14) . . ?
O3 C4 C19 104.00(13) . . ?
C18 C4 C5 109.93(13) . . ?
C18 C4 C19 109.79(14) . . ?
C19 C4 C5 115.84(15) . . ?
C4 C5 H5 105.5 . . ?
C4 C5 C10 115.03(12) . . ?
C6 C5 C4 112.71(12) . . ?
C6 C5 H5 105.5 . . ?
C6 C5 C10 111.71(12) . . ?
C10 C5 H5 105.5 . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C7 C6 C5 110.15(12) . . ?
C7 C6 H6A 109.6 . . ?
C7 C6 H6B 109.6 . . ?
C6 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
C6 C7 C8 113.48(11) . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C7 C8 C9 111.99(12) . . ?
C7 C8 C15 109.85(11) . . ?
C14 C8 C7 113.62(12) . . ?
C14 C8 C9 110.62(11) . . ?
C14 C8 C15 103.89(12) . . ?
C15 C8 C9 106.32(11) . . ?
C8 C9 H9 105.2 . . ?
C8 C9 C10 114.45(11) . . ?
C8 C9 C11 110.71(12) . . ?
C10 C9 H9 105.2 . . ?
C10 C9 C11 114.93(11) . . ?
C11 C9 H9 105.2 . . ?
C1 C10 C5 106.30(12) . . ?
C1 C10 C9 107.15(11) . . ?
C1 C10 C20 109.37(12) . . ?
C5 C10 C9 107.05(11) . . ?
C20 C10 C5 113.62(12) . . ?
C20 C10 C9 112.95(12) . . ?
C9 C11 H11A 109.6 . . ?
C9 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 C9 110.36(11) . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C11 C12 H12 110.7 . . ?
C13 C12 C11 107.96(12) . . ?
C13 C12 H12 110.7 . . ?
C16 C12 C11 108.98(12) . . ?
C16 C12 H12 110.7 . . ?
C16 C12 C13 107.82(11) . . ?
C12 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 C12 109.81(12) . . ?
C14 C13 H13A 109.7 . . ?
C14 C13 H13B 109.7 . . ?
O2 C14 C8 123.95(14) . . ?
O2 C14 C13 122.78(14) . . ?
C13 C14 C8 113.17(13) . . ?
C8 C15 H15A 109.3 . . ?
C8 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 C8 111.40(12) . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C12 C16 C15 111.86(12) . . ?
C17 C16 C12 124.49(14) . . ?
C17 C16 C15 123.62(14) . . ?
C16 C17 H17A 120.2(12) . . ?
C16 C17 H17B 121.1(13) . . ?
H17A C17 H17B 118.6(18) . . ?
C4 C18 H18A 109.5 . . ?
C4 C18 H18B 109.5 . . ?
C4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C4 C19 H19A 109.5 . . ?
C4 C19 H19B 109.5 . . ?
C4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10 C20 H20A 109.5 . . ?
C10 C20 H20B 109.5 . . ?
C10 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
O3 C4 C5 C6 -164.40(13) . . . . ?
O3 C4 C5 C10 -34.8(2) . . . . ?
C2 O3 C4 C5 6.6(2) . . . . ?
C2 O3 C4 C18 125.55(18) . . . . ?
C2 O3 C4 C19 -119.42(18) . . . . ?
C2 C1 C10 C5 -51.10(17) . . . . ?
C2 C1 C10 C9 -165.31(13) . . . . ?
C2 C1 C10 C20 71.95(17) . . . . ?
C4 O3 C2 O1 178.96(17) . . . . ?
C4 O3 C2 C1 -2.7(3) . . . . ?
C4 C5 C6 C7 -167.63(13) . . . . ?
C4 C5 C10 C1 55.89(17) . . . . ?
C4 C5 C10 C9 170.16(12) . . . . ?
C4 C5 C10 C20 -64.44(17) . . . . ?
C5 C6 C7 C8 -54.14(17) . . . . ?
C6 C5 C10 C1 -173.99(12) . . . . ?
C6 C5 C10 C9 -59.72(15) . . . . ?
C6 C5 C10 C20 65.68(15) . . . . ?
C6 C7 C8 C9 48.13(16) . . . . ?
C6 C7 C8 C14 -78.10(16) . . . . ?
C6 C7 C8 C15 166.03(13) . . . . ?
C7 C8 C9 C10 -49.12(16) . . . . ?
C7 C8 C9 C11 179.06(12) . . . . ?
C7 C8 C14 O2 -4.8(2) . . . . ?
C7 C8 C14 C13 178.75(11) . . . . ?
C7 C8 C15 C16 179.89(13) . . . . ?
C8 C9 C10 C1 167.62(12) . . . . ?
C8 C9 C10 C5 53.93(16) . . . . ?
C8 C9 C10 C20 -71.88(15) . . . . ?
C8 C9 C11 C12 -2.58(16) . . . . ?
C8 C15 C16 C12 0.59(18) . . . . ?
C8 C15 C16 C17 -177.49(16) . . . . ?
C9 C8 C14 O2 -131.74(15) . . . . ?
C9 C8 C14 C13 51.80(16) . . . . ?
C9 C8 C15 C16 -58.74(15) . . . . ?
C9 C11 C12 C13 60.28(15) . . . . ?
C9 C11 C12 C16 -56.58(15) . . . . ?
C10 C1 C2 O1 -154.86(16) . . . . ?
C10 C1 C2 O3 26.9(2) . . . . ?
C10 C5 C6 C7 61.05(16) . . . . ?
C10 C9 C11 C12 -134.16(13) . . . . ?
C11 C9 C10 C1 -62.61(16) . . . . ?
C11 C9 C10 C5 -176.31(12) . . . . ?
C11 C9 C10 C20 57.89(16) . . . . ?
C11 C12 C13 C14 -62.67(14) . . . . ?
C11 C12 C16 C15 58.25(16) . . . . ?
C11 C12 C16 C17 -123.70(17) . . . . ?
C12 C13 C14 O2 -170.48(14) . . . . ?
C12 C13 C14 C8 6.02(16) . . . . ?
C13 C12 C16 C15 -58.70(16) . . . . ?
C13 C12 C16 C17 119.36(18) . . . . ?
C14 C8 C9 C10 78.73(15) . . . . ?
C14 C8 C9 C11 -53.10(16) . . . . ?
C14 C8 C15 C16 58.02(15) . . . . ?
C15 C8 C9 C10 -169.10(12) . . . . ?
C15 C8 C9 C11 59.07(14) . . . . ?
C15 C8 C14 O2 114.54(16) . . . . ?
C15 C8 C14 C13 -61.92(14) . . . . ?
C16 C12 C13 C14 54.94(15) . . . . ?
C18 C4 C5 C6 80.05(17) . . . . ?
C18 C4 C5 C10 -150.32(14) . . . . ?
C19 C4 C5 C6 -45.10(18) . . . . ?
C19 C4 C5 C10 84.54(16) . . . . ?

_olex2_date_sample_data_collection 2021-07-09
_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 1.390
_oxdiff_exptl_absorpt_empirical_full_min 0.464
