# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 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_202111300
_database_code_depnum_ccdc_archive 'CCDC 2156712'
loop_
_audit_author_name
_audit_author_address
'Yanyan Kong'
;Wuhan institute of technology
China
;
_audit_update_record             
;
2024-12-22 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;
_audit_creation_date             2021-11-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H10 F6 N2 O'
_chemical_formula_sum            'C16 H10 F6 N2 O'
_chemical_formula_weight         360.26
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H3N1O4Br1
_chemical_oxdiff_usercomment     r
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'
N N 0.0311 0.0180 '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           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   9.4804(2)
_cell_length_b                   10.7171(3)
_cell_length_c                   14.9246(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1516.37(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1517
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.3020
_cell_measurement_theta_min      5.0590
_shelx_estimated_absorpt_T_max   0.878
_shelx_estimated_absorpt_T_min   0.814
_exptl_absorpt_coefficient_mu    1.341
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5527
_diffrn_reflns_point_group_measured_fraction_full 0.729
_diffrn_reflns_point_group_measured_fraction_max 0.713
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.716
_diffrn_reflns_theta_min         5.081
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00  -6.00   1.00    1.00    --  -33.50 -77.00-120.00   26
  2  ω    -28.00  10.00   1.00    1.00    --  -33.50  19.00 -30.00   38
  3  ω   -102.00 -57.00   1.00    1.00    --  -33.50 -77.00-120.00   45
  4  ω     60.00  92.00   1.00    1.00    --   36.47  57.00-180.00   32
  5  ω     84.00 110.00   1.00    1.00    --   36.47 178.00  30.00   26
  6  ω     59.00 110.00   1.00    1.00    --   36.47 178.00 -30.00   51
  7  ω     45.00  90.00   1.00    2.00    --  108.00 -94.00  60.00   45
  8  ω    100.00 158.00   1.00    2.00    --  108.00 111.00 -60.00   58
  9  ω     89.00 135.00   1.00    2.00    --  108.00  45.00 -90.00   46
 10  ω     45.00 116.00   1.00    2.00    --  108.00 -30.00  30.00   71
 11  ω     54.00 109.00   1.00    2.00    --  108.00 -94.00-150.00   55
 12  ω    111.00 162.00   1.00    2.00    --  108.00 111.00 150.00   51
 13  ω    -76.00 -50.00   1.00    1.00    --  -33.50 -77.00  90.00   26
 14  ω    -92.00 -67.00   1.00    1.00    --  -33.50 -57.00 -30.00   25
 15  ω    -32.00  27.00   1.00    1.00    --   36.47 -77.00-120.00   59
 16  ω     -3.00  54.00   1.00    1.00    --   36.47 -99.00 -30.00   57
 17  ω    119.00 145.00   1.00    2.00    --  108.00 178.00  30.00   26
 18  ω     37.00  64.00   1.00    2.00    --  108.00 -30.00 -60.00   27
 19  ω    147.00 173.00   1.00    2.00    --  108.00  61.00-150.00   26
 20  ω     89.00 115.00   1.00    2.00    --  108.00  61.00-150.00   26
 21  ω     76.00 102.00   1.00    2.00    --  108.00 -30.00 -60.00   26
 22  ω     48.00 103.00   1.00    2.00    --  108.00 -94.00 120.00   55
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0105671000
_diffrn_orient_matrix_UB_12      0.1427718000
_diffrn_orient_matrix_UB_13      -0.0097036000
_diffrn_orient_matrix_UB_21      0.0317074000
_diffrn_orient_matrix_UB_22      -0.0115250000
_diffrn_orient_matrix_UB_23      -0.1008490000
_diffrn_orient_matrix_UB_31      -0.1591343000
_diffrn_orient_matrix_UB_32      -0.0118491000
_diffrn_orient_matrix_UB_33      -0.0194873000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.383
_reflns_Friedel_fraction_full    0.434
_reflns_Friedel_fraction_max     0.411
_reflns_number_gt                1743
_reflns_number_total             2085
_reflns_odcompleteness_completeness 99.94
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.120
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.034
_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   0.1(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2085
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      1.053
_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)+(0.0602P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1102
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C14(H14)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.4620(3) 0.3993(3) 0.7063(2) 0.0873(9) Uani 1 1 d . . . . .
F2 F 0.5441(3) 0.3081(3) 0.5913(3) 0.1051(13) Uani 1 1 d . . . . .
F3 F 0.3343(3) 0.2691(3) 0.6347(3) 0.1066(14) Uani 1 1 d . . . . .
F4 F 0.4650(4) 0.3908(4) 0.4308(3) 0.1174(14) Uani 1 1 d . . . . .
F5 F 0.2552(4) 0.3349(3) 0.4646(3) 0.1024(12) Uani 1 1 d . . . . .
F6 F 0.2955(3) 0.5212(3) 0.42392(19) 0.0779(8) Uani 1 1 d . . . . .
O1 O 0.2488(3) 0.5072(2) 0.6088(2) 0.0502(6) Uani 1 1 d . . . . .
N1 N 0.2843(3) 0.7178(3) 0.6570(2) 0.0464(7) Uani 1 1 d . . . . .
N2 N 0.1276(3) 0.8209(3) 0.5716(2) 0.0504(7) Uani 1 1 d . . . . .
C1 C 0.3851(4) 0.7049(4) 0.7223(3) 0.0548(9) Uani 1 1 d . . . . .
H1 H 0.4216 0.6267 0.7362 0.066 Uiso 1 1 calc R . . . .
C2 C 0.4304(5) 0.8076(4) 0.7662(3) 0.0629(11) Uani 1 1 d . . . . .
H2 H 0.4980 0.7999 0.8110 0.075 Uiso 1 1 calc R . . . .
C3 C 0.3756(5) 0.9267(4) 0.7445(3) 0.0663(12) Uani 1 1 d . . . . .
H3 H 0.4091 0.9970 0.7743 0.080 Uiso 1 1 calc R . . . .
C4 C 0.2753(5) 0.9391(4) 0.6810(3) 0.0579(10) Uani 1 1 d . . . . .
H4 H 0.2389 1.0176 0.6678 0.069 Uiso 1 1 calc R . . . .
C5 C 0.2255(4) 0.8333(3) 0.6347(3) 0.0465(8) Uani 1 1 d . . . . .
C6 C 0.2187(4) 0.6321(3) 0.6021(3) 0.0454(8) Uani 1 1 d . . . . .
C7 C 0.1214(4) 0.6959(3) 0.5511(3) 0.0450(8) Uani 1 1 d . . . . .
C8 C 0.0197(4) 0.6473(4) 0.4854(3) 0.0484(8) Uani 1 1 d . . . . .
C9 C -0.0356(4) 0.5273(4) 0.4928(3) 0.0581(10) Uani 1 1 d . . . . .
H9 H -0.0045 0.4742 0.5379 0.070 Uiso 1 1 calc R . . . .
C10 C -0.1372(5) 0.4874(4) 0.4324(4) 0.0687(13) Uani 1 1 d . . . . .
H10 H -0.1749 0.4077 0.4379 0.082 Uiso 1 1 calc R . . . .
C11 C -0.1823(5) 0.5634(5) 0.3655(4) 0.0755(14) Uani 1 1 d . . . . .
H11 H -0.2507 0.5355 0.3256 0.091 Uiso 1 1 calc R . . . .
C12 C -0.1270(5) 0.6818(5) 0.3565(4) 0.0748(14) Uani 1 1 d . . . . .
H12 H -0.1571 0.7334 0.3102 0.090 Uiso 1 1 calc R . . . .
C13 C -0.0263(5) 0.7234(4) 0.4168(3) 0.0615(11) Uani 1 1 d . . . . .
H13 H 0.0107 0.8033 0.4110 0.074 Uiso 1 1 calc R . . . .
C14 C 0.3755(4) 0.4662(3) 0.5670(3) 0.0520(9) Uani 1 1 d . . . . .
H14 H 0.4452 0.5337 0.5679 0.062 Uiso 1 1 calc R . . . .
C15 C 0.4276(4) 0.3582(4) 0.6243(4) 0.0694(13) Uani 1 1 d . . . . .
C16 C 0.3470(5) 0.4271(4) 0.4700(4) 0.0675(12) Uani 1 1 d . . . . .


_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 C15 1.341(6) . ?
F2 C15 1.323(5) . ?
F3 C15 1.311(5) . ?
F4 C16 1.321(5) . ?
F5 C16 1.318(5) . ?
F6 C16 1.315(6) . ?
O1 C6 1.372(4) . ?
O1 C14 1.424(5) . ?
N1 C1 1.372(5) . ?
N1 C5 1.398(5) . ?
N1 C6 1.379(5) . ?
N2 C5 1.329(5) . ?
N2 C7 1.375(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.351(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.416(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.349(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.410(5) . ?
C6 C7 1.378(5) . ?
C7 C8 1.469(5) . ?
C8 C9 1.393(6) . ?
C8 C13 1.380(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.386(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.358(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.380(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.386(7) . ?
C13 H13 0.9300 . ?
C14 H14 0.9800 . ?
C14 C15 1.521(6) . ?
C14 C16 1.531(7) . ?

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
C6 O1 C14 116.4(3) . . ?
C1 N1 C5 122.4(3) . . ?
C1 N1 C6 132.0(3) . . ?
C6 N1 C5 105.6(3) . . ?
C5 N2 C7 106.6(3) . . ?
N1 C1 H1 120.5 . . ?
C2 C1 N1 118.9(4) . . ?
C2 C1 H1 120.5 . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.5(4) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.5(4) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 117.6(4) . . ?
N2 C5 N1 111.0(3) . . ?
N2 C5 C4 131.4(4) . . ?
O1 C6 N1 120.8(3) . . ?
O1 C6 C7 131.6(3) . . ?
C7 C6 N1 107.4(3) . . ?
N2 C7 C6 109.3(3) . . ?
N2 C7 C8 121.4(3) . . ?
C6 C7 C8 129.2(3) . . ?
C9 C8 C7 121.4(4) . . ?
C13 C8 C7 119.5(4) . . ?
C13 C8 C9 119.0(4) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.7(4) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.8(4) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.3(5) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.6(5) . . ?
C13 C12 H12 120.2 . . ?
C8 C13 C12 120.7(4) . . ?
C8 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
O1 C14 H14 109.5 . . ?
O1 C14 C15 105.2(4) . . ?
O1 C14 C16 110.5(3) . . ?
C15 C14 H14 109.5 . . ?
C15 C14 C16 112.4(4) . . ?
C16 C14 H14 109.5 . . ?
F1 C15 C14 110.0(4) . . ?
F2 C15 F1 105.7(4) . . ?
F2 C15 C14 111.7(5) . . ?
F3 C15 F1 107.2(5) . . ?
F3 C15 F2 108.2(4) . . ?
F3 C15 C14 113.7(4) . . ?
F4 C16 C14 110.4(4) . . ?
F5 C16 F4 108.2(4) . . ?
F5 C16 C14 112.3(5) . . ?
F6 C16 F4 108.0(5) . . ?
F6 C16 F5 107.3(4) . . ?
F6 C16 C14 110.5(3) . . ?

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 C6 C7 N2 177.0(4) . . . . ?
O1 C6 C7 C8 -1.2(7) . . . . ?
O1 C14 C15 F1 -64.8(4) . . . . ?
O1 C14 C15 F2 178.2(4) . . . . ?
O1 C14 C15 F3 55.4(5) . . . . ?
O1 C14 C16 F4 179.0(4) . . . . ?
O1 C14 C16 F5 -60.2(5) . . . . ?
O1 C14 C16 F6 59.6(4) . . . . ?
N1 C1 C2 C3 -0.6(7) . . . . ?
N1 C6 C7 N2 1.5(4) . . . . ?
N1 C6 C7 C8 -176.8(4) . . . . ?
N2 C7 C8 C9 -149.2(4) . . . . ?
N2 C7 C8 C13 28.4(5) . . . . ?
C1 N1 C5 N2 -178.1(4) . . . . ?
C1 N1 C5 C4 1.1(5) . . . . ?
C1 N1 C6 O1 1.5(6) . . . . ?
C1 N1 C6 C7 177.6(4) . . . . ?
C1 C2 C3 C4 1.4(7) . . . . ?
C2 C3 C4 C5 -1.0(7) . . . . ?
C3 C4 C5 N1 -0.3(6) . . . . ?
C3 C4 C5 N2 178.8(4) . . . . ?
C5 N1 C1 C2 -0.7(6) . . . . ?
C5 N1 C6 O1 -177.7(3) . . . . ?
C5 N1 C6 C7 -1.6(4) . . . . ?
C5 N2 C7 C6 -0.7(4) . . . . ?
C5 N2 C7 C8 177.7(3) . . . . ?
C6 O1 C14 C15 148.1(3) . . . . ?
C6 O1 C14 C16 -90.4(4) . . . . ?
C6 N1 C1 C2 -179.8(4) . . . . ?
C6 N1 C5 N2 1.2(4) . . . . ?
C6 N1 C5 C4 -179.5(4) . . . . ?
C6 C7 C8 C9 28.8(6) . . . . ?
C6 C7 C8 C13 -153.5(4) . . . . ?
C7 N2 C5 N1 -0.3(4) . . . . ?
C7 N2 C5 C4 -179.4(4) . . . . ?
C7 C8 C9 C10 176.4(4) . . . . ?
C7 C8 C13 C12 -177.0(4) . . . . ?
C8 C9 C10 C11 0.8(7) . . . . ?
C9 C8 C13 C12 0.7(6) . . . . ?
C9 C10 C11 C12 0.2(8) . . . . ?
C10 C11 C12 C13 -0.8(8) . . . . ?
C11 C12 C13 C8 0.3(8) . . . . ?
C13 C8 C9 C10 -1.2(6) . . . . ?
C14 O1 C6 N1 -79.3(5) . . . . ?
C14 O1 C6 C7 105.6(5) . . . . ?
C15 C14 C16 F4 -63.7(5) . . . . ?
C15 C14 C16 F5 57.1(5) . . . . ?
C15 C14 C16 F6 176.8(3) . . . . ?
C16 C14 C15 F1 174.9(3) . . . . ?
C16 C14 C15 F2 57.9(5) . . . . ?
C16 C14 C15 F3 -64.9(6) . . . . ?

_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 1.189
_oxdiff_exptl_absorpt_empirical_full_min 0.889
