# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_lijl_200413
_database_code_depnum_ccdc_archive 'CCDC 1996733'
loop_
_audit_author_name
_audit_author_address
'Li Jiuling'
;ECNU
China
;
_audit_update_record             
;
2020-04-14 deposited with the CCDC.	2021-08-26 downloaded from the CCDC.
;
_audit_creation_date             2020-04-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H12 Cl F3 O2 S2'
_chemical_formula_sum            'C15 H12 Cl F3 O2 S2'
_chemical_formula_weight         380.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHSOF
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'
Cl Cl 0.3639 0.7018 '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'
S S 0.3331 0.5567 '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                   8.7553(2)
_cell_length_b                   6.4721(3)
_cell_length_c                   28.2921(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.357(3)
_cell_angle_gamma                90
_cell_volume                     1589.98(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3020
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.4030
_cell_measurement_theta_min      3.1200
_shelx_estimated_absorpt_T_max   0.790
_shelx_estimated_absorpt_T_min   0.438
_exptl_absorpt_coefficient_mu    4.941
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
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    1.591
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_unetI/netI     0.0813
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            9714
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.864
_diffrn_reflns_theta_min         3.150
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  57.00   0.50    2.00    --   46.62-106.00 -87.00  114
  2  ω     68.00 107.00   0.50    5.00    --  105.44-106.00 -87.00   78
  3  ω     86.00 112.00   0.50    5.00    --  105.44 -15.00-150.00   52
  4  ω     39.00  65.00   0.50    5.00    --  105.44 -15.00-150.00   52
  5  ω    -15.00  27.00   0.50    2.00    --   46.62 -38.00-180.00   84
  6  ω     85.00 169.00   0.50    5.00    --  105.44 106.00  11.00  168
  7  ω     47.00 112.00   0.50    5.00    --  105.44-125.00 150.00  130
  8  ω    -85.00   1.00   0.50    2.00    --  -46.62 106.00  11.00  172
  9  ω    -84.00 -25.00   0.50    5.00    -- -100.00  30.00  60.00  118
 10  ω   -106.00 -30.00   0.50    5.00    -- -100.00 106.00  11.00  152
 11  ω   -110.00 -28.00   0.50    5.00    -- -100.00 125.00 120.00  164
 12  ω   -169.00 -80.00   0.50    5.00    -- -100.00 -77.00 -60.00  178
 13  ω   -106.00 -71.00   0.50    2.00    --  -46.62-125.00 -30.00   70
 14  ω   -116.00 -72.00   0.50    2.00    --  -46.62-125.00  30.00   88
 15  ω   -111.00 -74.00   0.50    2.00    --  -46.62-125.00  60.00   74
 16  ω   -151.00-126.00   0.50    5.00    -- -100.00-106.00 -87.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0802851000
_diffrn_orient_matrix_UB_12      -0.1808206000
_diffrn_orient_matrix_UB_13      -0.0221921000
_diffrn_orient_matrix_UB_21      0.0368569000
_diffrn_orient_matrix_UB_22      0.1424831000
_diffrn_orient_matrix_UB_23      -0.0407097000
_diffrn_orient_matrix_UB_31      0.1537693000
_diffrn_orient_matrix_UB_32      0.0604133000
_diffrn_orient_matrix_UB_33      0.0294627000
_diffrn_oxdiff_digest_frames     
;
01c0cb9cc2421239b8b68fb3cbf568736f000288790
;
_diffrn_oxdiff_digest_hkl        
;
01277b5a1b491290fb7a133636aa3a11d54468
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2406
_reflns_number_total             3122
_reflns_odcompleteness_completeness 99.87
_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 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3122
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0565
_refine_ls_restrained_S_all      1.052
_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)+(0.0596P)²+1.3891P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1449
_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. Uiso/Uaniso restraints and constraints
Uanis(F16) = Uanis(F16A)
3. Others
 Sof(H6)=Sof(F16A)=1-FVAR(1)
 Sof(F16)=Sof(H2)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C8(H8)
4.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C22(H22), C19(H19), C20(H20), C6(H6), C2(H2), C5(H5), C4(H4), C3(H3)
4.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C)
;
_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
S10 S 1.00082(9) 0.24747(15) 0.59257(3) 0.0255(2) Uani 1 1 d . . . . .
Cl15 Cl 1.00473(9) 0.66652(17) 0.67039(4) 0.0360(3) Uani 1 1 d . . . . .
S7 S 0.80158(10) 0.41693(17) 0.72564(3) 0.0316(3) Uani 1 1 d . . . . .
F13 F 0.7583(2) 0.4631(3) 0.60669(7) 0.0279(5) Uani 1 1 d . . . . .
F14 F 0.7753(2) 0.1564(4) 0.63927(8) 0.0307(5) Uani 1 1 d . . . . .
O11 O 1.0968(3) 0.1040(4) 0.62148(10) 0.0308(6) Uani 1 1 d . . . . .
O12 O 1.0651(3) 0.4287(5) 0.57421(10) 0.0333(6) Uani 1 1 d . . . . .
F16 F 0.7795(3) 0.8600(5) 0.74754(11) 0.0349(7) Uani 0.739(4) 1 d . . P A 1
C23 C 0.8326(4) 0.2242(6) 0.50520(13) 0.0278(8) Uani 1 1 d . . . . .
H23 H 0.864101 0.359187 0.500682 0.033 Uiso 1 1 calc R . . . .
C18 C 0.8849(4) 0.1175(6) 0.54682(13) 0.0273(8) Uani 1 1 d . . . . .
C22 C 0.7324(4) 0.1244(7) 0.47055(14) 0.0308(9) Uani 1 1 d . . . . .
H22 H 0.697156 0.194042 0.442506 0.037 Uiso 1 1 calc R . . . .
C19 C 0.8402(4) -0.0854(6) 0.55363(14) 0.0300(8) Uani 1 1 d . . . . .
H19 H 0.877889 -0.156536 0.581240 0.036 Uiso 1 1 calc R . . . .
C0AA C 0.6552(4) 0.5942(7) 0.70390(13) 0.0288(8) Uani 1 1 d . . . . .
C9 C 0.8554(4) 0.3287(6) 0.63168(13) 0.0263(8) Uani 1 1 d . . . . .
C21 C 0.6835(4) -0.0762(7) 0.47671(13) 0.0294(8) Uani 1 1 d . . . . .
C20 C 0.7389(4) -0.1798(7) 0.51871(14) 0.0311(8) Uani 1 1 d . . . . .
H20 H 0.707155 -0.314600 0.523273 0.037 Uiso 1 1 calc R . . . .
C8 C 0.9270(4) 0.4180(7) 0.67954(13) 0.0311(9) Uani 1 1 d . . . . .
H8 H 1.014522 0.328861 0.690910 0.037 Uiso 1 1 calc R . . . .
C6 C 0.6604(4) 0.7951(7) 0.71887(13) 0.0317(9) Uani 1 1 d . . . . .
H6 H 0.747197 0.841056 0.738454 0.038 Uiso 0.261(4) 1 calc R . P A 2
C2 C 0.5228(4) 0.5277(8) 0.67445(14) 0.0365(10) Uani 1 1 d . . . . .
H2 H 0.516310 0.391407 0.663979 0.044 Uiso 0.739(4) 1 calc R . P A 1
C5 C 0.5409(4) 0.9336(8) 0.70594(15) 0.0372(10) Uani 1 1 d . . . . .
H5 H 0.547002 1.069660 0.716554 0.045 Uiso 1 1 calc R . . . .
C24 C 0.5717(4) -0.1824(8) 0.43942(15) 0.0392(10) Uani 1 1 d . . . . .
H24A H 0.480900 -0.220842 0.453062 0.059 Uiso 1 1 calc GR . . . .
H24B H 0.619004 -0.303895 0.428322 0.059 Uiso 1 1 calc GR . . . .
H24C H 0.544160 -0.090001 0.413172 0.059 Uiso 1 1 calc GR . . . .
C4 C 0.4121(4) 0.8624(9) 0.67667(16) 0.0446(13) Uani 1 1 d . . . . .
H4 H 0.330631 0.952149 0.667567 0.054 Uiso 1 1 calc R . . . .
C3 C 0.4032(4) 0.6600(9) 0.66090(15) 0.0429(12) Uani 1 1 d . . . . .
H3 H 0.316640 0.614153 0.641224 0.051 Uiso 1 1 calc R . . . .
F16A F 0.4954(9) 0.3670(15) 0.6642(3) 0.0349(7) Uani 0.261(4) 1 d . . P A 2


_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
S10 O11 1.435(3) . ?
S10 O12 1.427(3) . ?
S10 C18 1.754(4) . ?
S10 C9 1.866(4) . ?
Cl15 C8 1.778(5) . ?
S7 C0AA 1.770(4) . ?
S7 C8 1.809(4) . ?
F13 C9 1.351(4) . ?
F14 C9 1.349(4) . ?
F16 C6 1.306(5) . ?
C23 H23 0.9300 . ?
C23 C18 1.391(5) . ?
C23 C22 1.388(5) . ?
C18 C19 1.391(6) . ?
C22 H22 0.9300 . ?
C22 C21 1.385(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.382(5) . ?
C0AA C6 1.367(6) . ?
C0AA C2 1.406(5) . ?
C9 C8 1.531(5) . ?
C21 C20 1.396(6) . ?
C21 C24 1.509(5) . ?
C20 H20 0.9300 . ?
C8 H8 0.9800 . ?
C6 H6 0.9300 . ?
C6 C5 1.390(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.369(6) . ?
C2 F16A 1.098(10) . ?
C5 H5 0.9300 . ?
C5 C4 1.390(7) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C4 H4 0.9300 . ?
C4 C3 1.383(7) . ?
C3 H3 0.9300 . ?

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
O11 S10 C18 110.58(18) . . ?
O11 S10 C9 103.78(16) . . ?
O12 S10 O11 120.64(16) . . ?
O12 S10 C18 110.09(18) . . ?
O12 S10 C9 108.35(17) . . ?
C18 S10 C9 101.44(16) . . ?
C0AA S7 C8 103.07(18) . . ?
C18 C23 H23 120.8 . . ?
C22 C23 H23 120.8 . . ?
C22 C23 C18 118.5(4) . . ?
C23 C18 S10 118.9(3) . . ?
C23 C18 C19 121.2(3) . . ?
C19 C18 S10 119.8(3) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 C23 121.6(4) . . ?
C21 C22 H22 119.2 . . ?
C18 C19 H19 120.5 . . ?
C20 C19 C18 119.0(4) . . ?
C20 C19 H19 120.5 . . ?
C6 C0AA S7 121.0(3) . . ?
C6 C0AA C2 117.8(4) . . ?
C2 C0AA S7 120.9(3) . . ?
F13 C9 S10 107.6(2) . . ?
F13 C9 C8 112.3(3) . . ?
F14 C9 S10 105.6(2) . . ?
F14 C9 F13 108.1(3) . . ?
F14 C9 C8 109.5(3) . . ?
C8 C9 S10 113.4(2) . . ?
C22 C21 C20 118.5(3) . . ?
C22 C21 C24 121.5(4) . . ?
C20 C21 C24 120.0(4) . . ?
C19 C20 C21 121.2(4) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
Cl15 C8 S7 112.8(2) . . ?
Cl15 C8 H8 106.4 . . ?
S7 C8 H8 106.4 . . ?
C9 C8 Cl15 109.5(3) . . ?
C9 C8 S7 114.8(2) . . ?
C9 C8 H8 106.4 . . ?
F16 C6 C0AA 119.4(3) . . ?
F16 C6 C5 118.1(4) . . ?
C0AA C6 H6 118.7 . . ?
C0AA C6 C5 122.5(4) . . ?
C5 C6 H6 118.7 . . ?
C0AA C2 H2 119.4 . . ?
C3 C2 C0AA 121.2(5) . . ?
C3 C2 H2 119.4 . . ?
F16A C2 C0AA 125.6(6) . . ?
F16A C2 C3 112.7(6) . . ?
C6 C5 H5 121.0 . . ?
C4 C5 C6 118.0(5) . . ?
C4 C5 H5 121.0 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C5 C4 H4 119.5 . . ?
C3 C4 C5 120.9(4) . . ?
C3 C4 H4 119.5 . . ?
C2 C3 C4 119.6(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?

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
S10 C18 C19 C20 174.9(3) . . . . ?
S10 C9 C8 Cl15 72.0(3) . . . . ?
S10 C9 C8 S7 -160.0(2) . . . . ?
S7 C0AA C6 F16 3.9(5) . . . . ?
S7 C0AA C6 C5 -174.0(3) . . . . ?
S7 C0AA C2 C3 174.2(3) . . . . ?
S7 C0AA C2 F16A 3.5(9) . . . . ?
F13 C9 C8 Cl15 -50.3(3) . . . . ?
F13 C9 C8 S7 77.7(4) . . . . ?
F14 C9 C8 Cl15 -170.3(2) . . . . ?
F14 C9 C8 S7 -42.3(4) . . . . ?
O11 S10 C18 C23 -154.3(3) . . . . ?
O11 S10 C18 C19 29.1(3) . . . . ?
O11 S10 C9 F13 -179.2(2) . . . . ?
O11 S10 C9 F14 -63.9(2) . . . . ?
O11 S10 C9 C8 56.0(3) . . . . ?
O12 S10 C18 C23 -18.5(3) . . . . ?
O12 S10 C18 C19 164.9(3) . . . . ?
O12 S10 C9 F13 51.5(3) . . . . ?
O12 S10 C9 F14 166.7(2) . . . . ?
O12 S10 C9 C8 -73.4(3) . . . . ?
F16 C6 C5 C4 -178.0(4) . . . . ?
C23 C18 C19 C20 -1.7(5) . . . . ?
C23 C22 C21 C20 -0.8(5) . . . . ?
C23 C22 C21 C24 178.6(3) . . . . ?
C18 S10 C9 F13 -64.4(3) . . . . ?
C18 S10 C9 F14 50.8(3) . . . . ?
C18 S10 C9 C8 170.8(3) . . . . ?
C18 C23 C22 C21 0.3(5) . . . . ?
C18 C19 C20 C21 1.1(6) . . . . ?
C22 C23 C18 S10 -175.6(3) . . . . ?
C22 C23 C18 C19 0.9(5) . . . . ?
C22 C21 C20 C19 0.1(5) . . . . ?
C0AA S7 C8 Cl15 59.9(2) . . . . ?
C0AA S7 C8 C9 -66.4(3) . . . . ?
C0AA C6 C5 C4 0.0(6) . . . . ?
C0AA C2 C3 C4 -0.4(6) . . . . ?
C9 S10 C18 C23 96.1(3) . . . . ?
C9 S10 C18 C19 -80.5(3) . . . . ?
C8 S7 C0AA C6 -97.2(3) . . . . ?
C8 S7 C0AA C2 89.2(3) . . . . ?
C6 C0AA C2 C3 0.4(6) . . . . ?
C6 C0AA C2 F16A -170.3(7) . . . . ?
C6 C5 C4 C3 0.0(6) . . . . ?
C2 C0AA C6 F16 177.7(3) . . . . ?
C2 C0AA C6 C5 -0.2(6) . . . . ?
C5 C4 C3 C2 0.3(6) . . . . ?
C24 C21 C20 C19 -179.4(3) . . . . ?
F16A C2 C3 C4 171.4(7) . . . . ?

_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 2.330
_oxdiff_exptl_absorpt_empirical_full_min 0.240
