# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
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data_20211115-xql-05-92-1
_database_code_depnum_ccdc_archive 'CCDC 2301447'
loop_
_audit_author_name
_audit_author_address
'Xiangnan Gong'
;Analytical and Testing Center of Chongqing University
China
;
_audit_update_record             
;
2023-10-16 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_audit_creation_date             2021-11-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H23 F3 O6'
_chemical_formula_sum            'C20 H23 F3 O6'
_chemical_formula_weight         416.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H23 F3 O6'
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'
F F 0.0171 0.0103 '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                   6.1686(4)
_cell_length_b                   40.158(2)
_cell_length_c                   8.3757(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.900(6)
_cell_angle_gamma                90
_cell_volume                     2049.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2189
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.6300
_cell_measurement_theta_min      3.8610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0720
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.865
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8311
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.861
_diffrn_reflns_theta_min         3.381
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0892
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  37.50   0.75   15.00    --   18.58 -57.00 -30.00  106
  2  ω    -88.00   6.50   0.75   15.00    --  -18.78 -38.00-180.00  126
  3  ω    -73.00 -46.75   0.75   15.00    --  -18.78-178.00 -30.00   35
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0456980000
_diffrn_orient_matrix_UB_12      -0.0060249000
_diffrn_orient_matrix_UB_13      -0.0671675000
_diffrn_orient_matrix_UB_21      0.0337456000
_diffrn_orient_matrix_UB_22      -0.0147462000
_diffrn_orient_matrix_UB_23      0.0434430000
_diffrn_orient_matrix_UB_31      -0.1015067000
_diffrn_orient_matrix_UB_32      -0.0076159000
_diffrn_orient_matrix_UB_33      -0.0310365000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2402
_reflns_number_total             4646
_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 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.006(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4646
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1482
_refine_ls_R_factor_gt           0.0894
_refine_ls_restrained_S_all      1.046
_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)+(0.0949P)²+1.9091P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2242
_refine_ls_wR_factor_ref         0.2697
_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, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C6(H6A,H6B), C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C10(H10), C15(H15), C14(H14)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C1(H1A,H1B,H1C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
2.d Idealised tetrahedral OH refined as rotating group:
 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
O4 O 0.6627(4) 0.66720(6) 0.2944(3) 0.0484(7) Uani 1 1 d . . . . .
O6 O 0.4929(5) 0.60706(7) 0.6785(3) 0.0584(8) Uani 1 1 d . . . . .
O2 O 0.2532(5) 0.68911(7) 0.1234(4) 0.0625(8) Uani 1 1 d . . . . .
O5 O 0.3054(7) 0.65247(9) 0.7269(5) 0.0940(14) Uani 1 1 d . . . . .
O3 O 0.8625(6) 0.72971(10) 0.2727(5) 0.0879(12) Uani 1 1 d . . . . .
H3 H 0.948716 0.744829 0.302475 0.132 Uiso 1 1 calc R U . . .
C9 C 0.7552(6) 0.61288(8) 0.3813(4) 0.0378(8) Uani 1 1 d . . . . .
O1 O 0.1534(6) 0.72536(10) -0.0762(5) 0.0913(12) Uani 1 1 d . . . . .
C8 C 0.6315(6) 0.64362(9) 0.4053(4) 0.0412(8) Uani 1 1 d . . . . .
F2 F 1.2619(7) 0.51821(10) 0.3910(5) 0.1311(16) Uani 1 1 d . . . . .
C11 C 0.7885(6) 0.55329(9) 0.3658(5) 0.0470(9) Uani 1 1 d . . . . .
H11 H 0.732955 0.532148 0.380137 0.056 Uiso 1 1 calc R U . . .
C10 C 0.6744(6) 0.58137(9) 0.4028(4) 0.0441(9) Uani 1 1 d . . . . .
H10 H 0.542546 0.578938 0.442473 0.053 Uiso 1 1 calc R U . . .
C12 C 0.9844(6) 0.55693(9) 0.3077(5) 0.0480(9) Uani 1 1 d . . . . .
F1 F 1.2283(8) 0.53137(9) 0.1566(5) 0.1406(18) Uani 1 1 d . . . . .
F3 F 0.9943(6) 0.50098(9) 0.2414(8) 0.172(2) Uani 1 1 d . . . . .
C15 C 0.9523(6) 0.61611(9) 0.3222(5) 0.0456(9) Uani 1 1 d . . . . .
H15 H 1.008230 0.637186 0.307034 0.055 Uiso 1 1 calc R U . . .
C7 C 0.4975(6) 0.65366(10) 0.5096(5) 0.0485(9) Uani 1 1 d . . . . .
C4 C 0.5602(7) 0.69840(9) 0.3347(5) 0.0505(10) Uani 1 1 d . . . . .
C14 C 1.0660(6) 0.58808(10) 0.2857(5) 0.0512(10) Uani 1 1 d . . . . .
H14 H 1.198080 0.590393 0.246251 0.061 Uiso 1 1 calc R U . . .
C16 C 0.4228(7) 0.63789(10) 0.6484(5) 0.0552(10) Uani 1 1 d . . . . .
C13 C 1.1058(8) 0.52688(11) 0.2680(6) 0.0647(12) Uani 1 1 d . . . . .
C3 C 0.4286(7) 0.71145(10) 0.1807(6) 0.0585(11) Uani 1 1 d . . . . .
H3A H 0.369182 0.733168 0.200379 0.070 Uiso 1 1 calc R U . . .
H3B H 0.523212 0.713939 0.099176 0.070 Uiso 1 1 calc R U . . .
C17 C 0.4280(7) 0.58727(11) 0.8122(5) 0.0566(11) Uani 1 1 d . . . . .
C6 C 0.4243(8) 0.68861(10) 0.4671(6) 0.0604(12) Uani 1 1 d . . . . .
H6A H 0.455844 0.703206 0.560109 0.072 Uiso 1 1 calc R U . . .
H6B H 0.268340 0.689405 0.426555 0.072 Uiso 1 1 calc R U . . .
C2 C 0.1209(8) 0.69974(13) -0.0097(6) 0.0683(13) Uani 1 1 d . . . . .
C5 C 0.7422(9) 0.72184(12) 0.3971(6) 0.0701(13) Uani 1 1 d . . . . .
H5A H 0.681902 0.742014 0.436358 0.084 Uiso 1 1 calc R U . . .
H5B H 0.838042 0.711601 0.486336 0.084 Uiso 1 1 calc R U . . .
C18 C 0.1813(8) 0.58287(14) 0.7852(7) 0.0788(15) Uani 1 1 d . . . . .
H18A H 0.112506 0.603735 0.802243 0.118 Uiso 1 1 calc R U . . .
H18B H 0.141735 0.566632 0.859750 0.118 Uiso 1 1 calc R U . . .
H18C H 0.133326 0.575441 0.676552 0.118 Uiso 1 1 calc R U . . .
C1 C -0.0635(8) 0.67666(16) -0.0600(7) 0.0873(17) Uani 1 1 d . . . . .
H1A H -0.020930 0.660469 -0.133615 0.131 Uiso 1 1 calc R U . . .
H1B H -0.187844 0.688968 -0.112490 0.131 Uiso 1 1 calc R U . . .
H1C H -0.101460 0.665554 0.033290 0.131 Uiso 1 1 calc R U . . .
C19 C 0.5122(10) 0.60364(17) 0.9713(6) 0.0951(19) Uani 1 1 d . . . . .
H19A H 0.665975 0.608223 0.977295 0.143 Uiso 1 1 calc R U . . .
H19B H 0.489898 0.589041 1.058030 0.143 Uiso 1 1 calc R U . . .
H19C H 0.434408 0.624102 0.979994 0.143 Uiso 1 1 calc R U . . .
C20 C 0.5394(11) 0.55428(13) 0.7961(8) 0.098(2) Uani 1 1 d . . . . .
H20A H 0.498930 0.545978 0.688136 0.148 Uiso 1 1 calc R U . . .
H20B H 0.494584 0.538669 0.871473 0.148 Uiso 1 1 calc R U . . .
H20C H 0.695633 0.557184 0.818536 0.148 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
O4 C8 1.361(4) . ?
O4 C4 1.466(4) . ?
O6 C16 1.323(5) . ?
O6 C17 1.478(5) . ?
O2 C3 1.430(5) . ?
O2 C2 1.345(6) . ?
O5 C16 1.202(5) . ?
O3 H3 0.8200 . ?
O3 C5 1.405(6) . ?
C9 C8 1.481(5) . ?
C9 C10 1.382(5) . ?
C9 C15 1.388(5) . ?
O1 C2 1.202(6) . ?
C8 C7 1.354(5) . ?
F2 C13 1.343(6) . ?
C11 H11 0.9300 . ?
C11 C10 1.389(5) . ?
C11 C12 1.379(5) . ?
C10 H10 0.9300 . ?
C12 C14 1.371(5) . ?
C12 C13 1.485(5) . ?
F1 C13 1.301(5) . ?
F3 C13 1.248(5) . ?
C15 H15 0.9300 . ?
C15 C14 1.385(5) . ?
C7 C16 1.460(5) . ?
C7 C6 1.500(5) . ?
C4 C3 1.507(6) . ?
C4 C6 1.542(5) . ?
C4 C5 1.496(6) . ?
C14 H14 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C17 C18 1.514(6) . ?
C17 C19 1.504(7) . ?
C17 C20 1.508(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C2 C1 1.477(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 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
C8 O4 C4 109.0(3) . . ?
C16 O6 C17 121.9(3) . . ?
C2 O2 C3 114.2(4) . . ?
C5 O3 H3 109.5 . . ?
C10 C9 C8 122.8(3) . . ?
C10 C9 C15 119.1(3) . . ?
C15 C9 C8 117.9(3) . . ?
O4 C8 C9 110.9(3) . . ?
C7 C8 O4 113.5(3) . . ?
C7 C8 C9 135.6(3) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C12 C11 C10 119.6(3) . . ?
C9 C10 C11 120.6(3) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C11 C12 C13 119.5(4) . . ?
C14 C12 C11 120.3(4) . . ?
C14 C12 C13 120.2(4) . . ?
C9 C15 H15 119.9 . . ?
C14 C15 C9 120.3(3) . . ?
C14 C15 H15 119.9 . . ?
C8 C7 C16 133.2(4) . . ?
C8 C7 C6 108.5(3) . . ?
C16 C7 C6 118.3(3) . . ?
O4 C4 C3 107.1(3) . . ?
O4 C4 C6 104.5(3) . . ?
O4 C4 C5 106.9(3) . . ?
C3 C4 C6 115.0(4) . . ?
C5 C4 C3 110.9(4) . . ?
C5 C4 C6 111.8(4) . . ?
C12 C14 C15 120.2(4) . . ?
C12 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
O6 C16 C7 115.1(3) . . ?
O5 C16 O6 123.9(4) . . ?
O5 C16 C7 121.0(4) . . ?
F2 C13 C12 111.4(4) . . ?
F1 C13 F2 99.2(4) . . ?
F1 C13 C12 114.6(4) . . ?
F3 C13 F2 103.3(5) . . ?
F3 C13 C12 115.7(4) . . ?
F3 C13 F1 110.7(5) . . ?
O2 C3 C4 110.4(3) . . ?
O2 C3 H3A 109.6 . . ?
O2 C3 H3B 109.6 . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
O6 C17 C18 109.5(4) . . ?
O6 C17 C19 109.8(4) . . ?
O6 C17 C20 103.0(3) . . ?
C19 C17 C18 112.6(4) . . ?
C19 C17 C20 111.3(5) . . ?
C20 C17 C18 110.2(5) . . ?
C7 C6 C4 103.4(3) . . ?
C7 C6 H6A 111.1 . . ?
C7 C6 H6B 111.1 . . ?
C4 C6 H6A 111.1 . . ?
C4 C6 H6B 111.1 . . ?
H6A C6 H6B 109.0 . . ?
O2 C2 C1 112.3(4) . . ?
O1 C2 O2 122.2(5) . . ?
O1 C2 C1 125.5(5) . . ?
O3 C5 C4 109.7(4) . . ?
O3 C5 H5A 109.7 . . ?
O3 C5 H5B 109.7 . . ?
C4 C5 H5A 109.7 . . ?
C4 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 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
O4 C8 C7 C16 -177.9(4) . . . . ?
O4 C8 C7 C6 0.1(5) . . . . ?
O4 C4 C3 O2 64.5(4) . . . . ?
O4 C4 C6 C7 10.0(4) . . . . ?
O4 C4 C5 O3 65.6(5) . . . . ?
C9 C8 C7 C16 2.1(8) . . . . ?
C9 C8 C7 C6 -179.9(4) . . . . ?
C9 C15 C14 C12 0.0(6) . . . . ?
C8 O4 C4 C3 -132.9(3) . . . . ?
C8 O4 C4 C6 -10.5(4) . . . . ?
C8 O4 C4 C5 108.2(4) . . . . ?
C8 C9 C10 C11 174.6(3) . . . . ?
C8 C9 C15 C14 -175.0(4) . . . . ?
C8 C7 C16 O6 -2.4(7) . . . . ?
C8 C7 C16 O5 177.9(5) . . . . ?
C8 C7 C6 C4 -6.5(5) . . . . ?
C11 C12 C14 C15 0.2(6) . . . . ?
C11 C12 C13 F2 -96.0(5) . . . . ?
C11 C12 C13 F1 152.4(5) . . . . ?
C11 C12 C13 F3 21.6(7) . . . . ?
C10 C9 C8 O4 -142.7(3) . . . . ?
C10 C9 C8 C7 37.3(7) . . . . ?
C10 C9 C15 C14 -0.1(6) . . . . ?
C10 C11 C12 C14 -0.3(6) . . . . ?
C10 C11 C12 C13 -179.9(4) . . . . ?
C12 C11 C10 C9 0.3(6) . . . . ?
C15 C9 C8 O4 32.0(5) . . . . ?
C15 C9 C8 C7 -147.9(5) . . . . ?
C15 C9 C10 C11 -0.1(6) . . . . ?
C4 O4 C8 C9 -173.1(3) . . . . ?
C4 O4 C8 C7 6.9(4) . . . . ?
C14 C12 C13 F2 84.4(5) . . . . ?
C14 C12 C13 F1 -27.2(7) . . . . ?
C14 C12 C13 F3 -158.0(5) . . . . ?
C16 O6 C17 C18 61.1(5) . . . . ?
C16 O6 C17 C19 -63.1(6) . . . . ?
C16 O6 C17 C20 178.3(4) . . . . ?
C16 C7 C6 C4 171.8(4) . . . . ?
C13 C12 C14 C15 179.7(4) . . . . ?
C3 O2 C2 O1 2.2(6) . . . . ?
C3 O2 C2 C1 -177.4(4) . . . . ?
C3 C4 C6 C7 127.1(4) . . . . ?
C3 C4 C5 O3 -50.9(5) . . . . ?
C17 O6 C16 O5 1.2(7) . . . . ?
C17 O6 C16 C7 -178.5(4) . . . . ?
C6 C7 C16 O6 179.8(4) . . . . ?
C6 C7 C16 O5 0.1(7) . . . . ?
C6 C4 C3 O2 -51.1(5) . . . . ?
C6 C4 C5 O3 179.3(4) . . . . ?
C2 O2 C3 C4 177.0(4) . . . . ?
C5 C4 C3 O2 -179.1(3) . . . . ?
C5 C4 C6 C7 -105.3(4) . . . . ?

_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 1.523
_oxdiff_exptl_absorpt_empirical_full_min 0.667
