# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_a241220b_auto
_database_code_depnum_ccdc_archive 'CCDC 2413238'
loop_
_audit_author_name
_audit_author_address
'Jinping Liu'
;TJNU
China
;
_audit_update_record             
;
2024-12-27 deposited with the CCDC.	2025-05-06 downloaded from the CCDC.
;
_audit_creation_date             2024-12-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H14 F4 O3'
_chemical_formula_sum            'C21 H14 F4 O3'
_chemical_formula_weight         390.32
_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'
F F 0.0727 0.0534 '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                   7.4827(4)
_cell_length_b                   8.6179(4)
_cell_length_c                   14.3333(7)
_cell_angle_alpha                85.385(4)
_cell_angle_beta                 75.972(5)
_cell_angle_gamma                81.865(4)
_cell_volume                     886.68(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4360
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.8840
_cell_measurement_theta_min      3.1260
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.083
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.05866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.129a (Rigaku Oxford Diffraction, 2024)
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    1.462
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11827
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.077
_diffrn_reflns_theta_max         67.077
_diffrn_reflns_theta_min         3.182
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  21.00   1.00    1.38    --   34.00  92.00 -49.92   25
  2  ω      1.00  26.00   1.00    1.38    --   38.00  89.00 106.33   25
  3  ω   -111.00 -85.00   1.00    1.38    --  -41.61 -38.00-120.00   26
  4  ω    -70.00  31.00   1.00    1.38    --  -41.61  77.00 -90.00  101
  5  ω    -73.00 -17.00   1.00    1.38    --  -41.61 -38.00-120.00   56
  6  ω   -113.00 -61.00   1.00    1.38    --  -41.61-150.00-104.00   52
  7  ω     27.00  96.00   1.00    1.38    --   41.61-125.00 120.00   69
  8  ω     13.00  39.00   1.00    1.38    --   46.00  80.00  36.31   26
  9  ω     13.00  38.00   1.00    1.38    --   46.00  79.00 -21.34   25
 10  ω     16.00  42.00   1.00    1.38    --   50.00  82.00 156.28   26
 11  ω     34.00  61.00   1.00    1.38    --   54.00  71.00 -11.14   27
 12  ω     96.00 127.00   1.00    1.38    --   54.00  71.00 -11.14   31
 13  ω     27.00  58.00   1.00    1.38    --   54.00  60.00  35.16   31
 14  ω    100.00 126.00   1.00    1.38    --   54.00  60.00  35.16   26
 15  ω     28.00  69.00   1.00    1.38    --   58.00  70.00-100.22   41
 16  ω     92.00 128.00   1.00    1.38    --   58.00  66.00 151.20   36
 17  ω     32.00  85.00   1.00    1.38    --   58.00  66.00 151.20   53
 18  ω    101.00 129.00   1.00    1.38    --   58.00  70.00-100.22   28
 19  ω     28.00  53.00   1.00    1.38    --   58.00  69.00-147.09   25
 20  ω     35.00  74.00   1.00    1.38    --   62.00  69.00-131.07   39
 21  ω     31.00  84.00   1.00    1.38    --   62.00  69.00 101.95   53
 22  ω     96.00 140.00   1.00    1.38    --   66.00  70.00 -62.53   44
 23  ω     35.00  71.00   1.00    1.38    --   66.00  70.00 -62.53   36
 24  ω     39.00  75.00   1.00    1.38    --   70.00  70.00  51.13   36
 25  ω     30.00 137.00   1.00    5.51    --  105.20 -77.00  90.00  107
 26  ω     34.00 112.00   1.00    5.51    --  105.20-125.00 120.00   78
 27  ω    134.00 165.00   1.00    5.51    --  105.20  61.00 -30.00   31
 28  ω     77.00 115.00   1.00    5.51    --  105.20  61.00 -30.00   38
 29  ω     77.00 164.00   1.00    5.51    --  105.20  61.00   0.00   87
 30  ω     76.00 154.00   1.00    5.51    --  105.20  61.00  90.00   78
 31  ω     77.00 103.00   1.00    5.51    --  105.20  61.00-180.00   26
 32  ω     24.00 107.00   1.00    5.51    --  105.20 -96.00 -14.08   83
 33  ω     50.00 112.00   1.00    5.51    --  105.20-125.00 -90.00   62
 34  ω     81.00 106.00   1.00    5.51    --  105.20  45.00 -30.00   25
 35  ω     76.00 175.00   1.00    5.51    --  105.20  61.00 150.00   99
 36  ω     77.00 176.00   1.00    5.51    --  105.20  61.00  30.00   99
 37  ω     36.00 112.00   1.00    5.51    --  105.20-125.00 -30.00   76
 38  ω    134.00 176.00   1.00    5.51    --  105.20  61.00 -60.00   42
 39  ω     77.00 139.00   1.00    5.51    --  105.20  61.00-120.00   62
 40  ω     76.00 102.00   1.00    5.51    --  105.20  61.00 -60.00   26
 41  ω    129.00 155.00   1.00    5.51    --  105.20  61.00  60.00   26
 42  ω     77.00 102.00   1.00    5.51    --  105.20  61.00  60.00   25
 43  ω     77.00 112.00   1.00    5.51    --  105.20  61.00-150.00   35
 44  ω     78.00 144.00   1.00    5.51    --  105.20  61.00 120.00   66
 45  ω     76.00 175.00   1.00    5.51    --  105.20  61.00 -90.00   99
 46  ω    116.00 174.00   1.00    5.51    --  105.20  77.00-180.00   58
;
_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      0.1386347000
_diffrn_orient_matrix_UB_12      -0.1448338000
_diffrn_orient_matrix_UB_13      0.0144771000
_diffrn_orient_matrix_UB_21      0.0826307000
_diffrn_orient_matrix_UB_22      0.0000858000
_diffrn_orient_matrix_UB_23      -0.1094562000
_diffrn_orient_matrix_UB_31      0.1404097000
_diffrn_orient_matrix_UB_32      0.1082018000
_diffrn_orient_matrix_UB_33      0.0105592000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2276
_reflns_number_total             3155
_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 1.171.43.129a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.0038(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3155
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0568
_refine_ls_restrained_S_all      1.048
_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)+(0.1041P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1621
_refine_ls_wR_factor_ref         0.1827
_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
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C8(H8), C16(H16), C17(H17), C19(H19), C20(H20)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C21(H21A,H21B,H21C)
;
_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
F1 F 1.0193(2) 0.77828(19) 0.75935(12) 0.0842(5) Uani 1 1 d . . . . .
F2 F 1.0272(2) 0.50963(18) 0.86427(13) 0.0770(5) Uani 1 1 d . . . . .
F3 F 0.44628(19) 0.43665(18) 0.81351(12) 0.0744(5) Uani 1 1 d . . . . .
F4 F 0.4408(2) 0.7057(2) 0.70796(12) 0.0861(5) Uani 1 1 d . . . . .
O1 O 0.7205(3) 0.89487(18) 0.68635(12) 0.0745(6) Uani 1 1 d . . . . .
O2 O 0.6648(3) 1.17218(18) 0.61077(13) 0.0690(5) Uani 1 1 d . . . . .
O3 O 0.9142(4) 0.5358(2) 0.39121(15) 0.0984(8) Uani 1 1 d . . . . .
C1 C 0.7493(3) 0.9041(2) 0.58684(15) 0.0523(5) Uani 1 1 d . . . . .
C2 C 0.7193(3) 1.0577(2) 0.54726(17) 0.0530(5) Uani 1 1 d . . . . .
C3 C 0.7491(4) 1.0804(3) 0.44895(18) 0.0628(6) Uani 1 1 d . . . . .
H3 H 0.731915 1.181374 0.421630 0.075 Uiso 1 1 calc R U . . .
C4 C 0.8042(4) 0.9546(3) 0.39068(17) 0.0659(6) Uani 1 1 d . . . . .
H4 H 0.822782 0.971292 0.324294 0.079 Uiso 1 1 calc R U . . .
C5 C 0.8323(3) 0.8034(3) 0.42979(16) 0.0579(6) Uani 1 1 d . . . . .
C6 C 0.8051(3) 0.7787(2) 0.53012(16) 0.0558(5) Uani 1 1 d . . . . .
H6 H 0.824901 0.677987 0.557386 0.067 Uiso 1 1 calc R U . . .
C7 C 0.6311(5) 1.3285(3) 0.5722(2) 0.0842(9) Uani 1 1 d . . . . .
H7A H 0.538489 1.333689 0.535621 0.126 Uiso 1 1 calc R U . . .
H7B H 0.744075 1.358214 0.531179 0.126 Uiso 1 1 calc R U . . .
H7C H 0.588216 1.398872 0.623918 0.126 Uiso 1 1 calc R U . . .
C8 C 0.8901(4) 0.6713(3) 0.36610(19) 0.0767(8) Uani 1 1 d . . . . .
H8 H 0.909780 0.695129 0.300235 0.092 Uiso 1 1 calc R U . . .
C9 C 0.7293(4) 0.7489(2) 0.73243(15) 0.0582(6) Uani 1 1 d . . . . .
C10 C 0.8755(3) 0.6953(3) 0.77328(17) 0.0584(6) Uani 1 1 d . . . . .
C11 C 0.8779(3) 0.5564(3) 0.82819(16) 0.0536(5) Uani 1 1 d . . . . .
C12 C 0.7353(3) 0.4638(2) 0.84478(14) 0.0480(5) Uani 1 1 d . . . . .
C13 C 0.5910(3) 0.5186(3) 0.80080(16) 0.0540(5) Uani 1 1 d . . . . .
C14 C 0.5869(3) 0.6581(3) 0.74657(16) 0.0595(6) Uani 1 1 d . . . . .
C15 C 0.7383(3) 0.3152(2) 0.90526(15) 0.0494(5) Uani 1 1 d . . . . .
C16 C 0.7556(4) 0.3187(3) 0.99910(17) 0.0639(6) Uani 1 1 d . . . . .
H16 H 0.765485 0.413045 1.023515 0.077 Uiso 1 1 calc R U . . .
C17 C 0.7583(4) 0.1818(3) 1.05657(18) 0.0714(7) Uani 1 1 d . . . . .
H17 H 0.768123 0.186193 1.119717 0.086 Uiso 1 1 calc R U . . .
C18 C 0.7468(3) 0.0399(3) 1.0230(2) 0.0681(7) Uani 1 1 d . . . . .
C19 C 0.7312(4) 0.0369(3) 0.9292(2) 0.0677(7) Uani 1 1 d . . . . .
H19 H 0.723257 -0.058110 0.904805 0.081 Uiso 1 1 calc R U . . .
C20 C 0.7270(3) 0.1737(3) 0.87012(17) 0.0595(6) Uani 1 1 d . . . . .
H20 H 0.716651 0.169324 0.807062 0.071 Uiso 1 1 calc R U . . .
C21 C 0.7532(4) -0.1077(4) 1.0865(3) 0.1020(12) Uani 1 1 d . . . . .
H21A H 0.660092 -0.093239 1.145486 0.153 Uiso 1 1 calc R U . . .
H21B H 0.873477 -0.130848 1.100587 0.153 Uiso 1 1 calc R U . . .
H21C H 0.729938 -0.193273 1.054011 0.153 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
F1 C10 1.342(3) . ?
F2 C11 1.341(3) . ?
F3 C13 1.343(3) . ?
F4 C14 1.341(3) . ?
O1 C1 1.387(3) . ?
O1 C9 1.373(3) . ?
O2 C2 1.349(3) . ?
O2 C7 1.427(3) . ?
O3 C8 1.196(3) . ?
C1 C2 1.408(3) . ?
C1 C6 1.361(3) . ?
C2 C3 1.374(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(3) . ?
C5 C6 1.406(3) . ?
C5 C8 1.467(4) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8 0.9300 . ?
C9 C10 1.370(4) . ?
C9 C14 1.377(4) . ?
C10 C11 1.379(3) . ?
C11 C12 1.385(3) . ?
C12 C13 1.387(3) . ?
C12 C15 1.488(3) . ?
C13 C14 1.379(3) . ?
C15 C16 1.385(3) . ?
C15 C20 1.377(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.384(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.370(4) . ?
C18 C19 1.381(4) . ?
C18 C21 1.506(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.396(3) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 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
C9 O1 C1 118.36(16) . . ?
C2 O2 C7 116.9(2) . . ?
O1 C1 C2 114.06(18) . . ?
C6 C1 O1 124.42(19) . . ?
C6 C1 C2 121.5(2) . . ?
O2 C2 C1 116.0(2) . . ?
O2 C2 C3 125.2(2) . . ?
C3 C2 C1 118.8(2) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.8(2) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 119.4(2) . . ?
C4 C5 C8 119.6(2) . . ?
C6 C5 C8 120.9(2) . . ?
C1 C6 C5 119.1(2) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O3 C8 C5 125.9(3) . . ?
O3 C8 H8 117.1 . . ?
C5 C8 H8 117.1 . . ?
O1 C9 C14 122.0(2) . . ?
C10 C9 O1 120.0(2) . . ?
C10 C9 C14 117.8(2) . . ?
F1 C10 C9 119.7(2) . . ?
F1 C10 C11 119.3(2) . . ?
C9 C10 C11 121.0(2) . . ?
F2 C11 C10 117.7(2) . . ?
F2 C11 C12 119.85(19) . . ?
C10 C11 C12 122.5(2) . . ?
C11 C12 C13 115.48(19) . . ?
C11 C12 C15 121.94(19) . . ?
C13 C12 C15 122.57(19) . . ?
F3 C13 C12 119.48(19) . . ?
F3 C13 C14 118.1(2) . . ?
C14 C13 C12 122.3(2) . . ?
F4 C14 C9 120.0(2) . . ?
F4 C14 C13 119.1(2) . . ?
C9 C14 C13 120.9(2) . . ?
C16 C15 C12 119.2(2) . . ?
C20 C15 C12 121.8(2) . . ?
C20 C15 C16 119.0(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.1(2) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 121.8(2) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 C19 117.9(2) . . ?
C17 C18 C21 120.8(3) . . ?
C19 C18 C21 121.3(3) . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.2(2) . . ?
C20 C19 H19 119.4 . . ?
C15 C20 C19 120.0(2) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
F1 C10 C11 F2 -0.9(3) . . . . ?
F1 C10 C11 C12 -179.3(2) . . . . ?
F2 C11 C12 C13 -177.13(19) . . . . ?
F2 C11 C12 C15 2.4(3) . . . . ?
F3 C13 C14 F4 -0.7(3) . . . . ?
F3 C13 C14 C9 178.8(2) . . . . ?
O1 C1 C2 O2 -1.0(3) . . . . ?
O1 C1 C2 C3 178.2(2) . . . . ?
O1 C1 C6 C5 -179.0(2) . . . . ?
O1 C9 C10 F1 -7.1(3) . . . . ?
O1 C9 C10 C11 173.4(2) . . . . ?
O1 C9 C14 F4 5.6(3) . . . . ?
O1 C9 C14 C13 -173.9(2) . . . . ?
O2 C2 C3 C4 -179.8(2) . . . . ?
C1 O1 C9 C10 109.2(3) . . . . ?
C1 O1 C9 C14 -76.5(3) . . . . ?
C1 C2 C3 C4 1.1(4) . . . . ?
C2 C1 C6 C5 -0.3(4) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
C3 C4 C5 C8 179.7(3) . . . . ?
C4 C5 C6 C1 0.8(4) . . . . ?
C4 C5 C8 O3 -178.0(3) . . . . ?
C6 C1 C2 O2 -179.8(2) . . . . ?
C6 C1 C2 C3 -0.6(4) . . . . ?
C6 C5 C8 O3 2.0(5) . . . . ?
C7 O2 C2 C1 -179.1(2) . . . . ?
C7 O2 C2 C3 1.7(4) . . . . ?
C8 C5 C6 C1 -179.2(2) . . . . ?
C9 O1 C1 C2 174.0(2) . . . . ?
C9 O1 C1 C6 -7.2(4) . . . . ?
C9 C10 C11 F2 178.7(2) . . . . ?
C9 C10 C11 C12 0.2(4) . . . . ?
C10 C9 C14 F4 -180.0(2) . . . . ?
C10 C9 C14 C13 0.6(3) . . . . ?
C10 C11 C12 C13 1.3(3) . . . . ?
C10 C11 C12 C15 -179.2(2) . . . . ?
C11 C12 C13 F3 -179.59(19) . . . . ?
C11 C12 C13 C14 -1.9(3) . . . . ?
C11 C12 C15 C16 56.6(3) . . . . ?
C11 C12 C15 C20 -122.5(2) . . . . ?
C12 C13 C14 F4 -178.4(2) . . . . ?
C12 C13 C14 C9 1.0(4) . . . . ?
C12 C15 C16 C17 179.8(2) . . . . ?
C12 C15 C20 C19 179.7(2) . . . . ?
C13 C12 C15 C16 -123.9(2) . . . . ?
C13 C12 C15 C20 57.1(3) . . . . ?
C14 C9 C10 F1 178.4(2) . . . . ?
C14 C9 C10 C11 -1.2(3) . . . . ?
C15 C12 C13 F3 0.8(3) . . . . ?
C15 C12 C13 C14 178.5(2) . . . . ?
C15 C16 C17 C18 0.9(4) . . . . ?
C16 C15 C20 C19 0.7(3) . . . . ?
C16 C17 C18 C19 -0.4(4) . . . . ?
C16 C17 C18 C21 179.0(2) . . . . ?
C17 C18 C19 C20 0.0(4) . . . . ?
C18 C19 C20 C15 -0.1(4) . . . . ?
C20 C15 C16 C17 -1.1(3) . . . . ?
C21 C18 C19 C20 -179.4(2) . . . . ?

_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 10.333
_oxdiff_exptl_absorpt_empirical_full_min 0.300
