# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_wrk_2_auto
_database_code_depnum_ccdc_archive 'CCDC 2499850'
loop_
_audit_author_name
_audit_author_address
'Qiuyu Li'
;China Pharmacetical University
China
;
_audit_update_record             
;
2025-11-03 deposited with the CCDC.	2026-04-16 downloaded from the CCDC.
;
_audit_creation_date             2025-10-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7311)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H14 F3 N O S'
_chemical_formula_sum            'C15 H14 F3 N O S'
_chemical_formula_weight         313.33
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C15H14F3NSO
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'
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      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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   5.93442(8)
_cell_length_b                   16.8551(3)
_cell_length_c                   28.1750(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2818.21(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13083
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      76.2730
_cell_measurement_theta_min      3.1160
_shelx_estimated_absorpt_T_max   0.834
_shelx_estimated_absorpt_T_min   0.538
_exptl_absorpt_coefficient_mu    2.356
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.94a (Rigaku Oxford Diffraction, 2023)
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    1.477
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            16061
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.882
_diffrn_reflns_theta_min         3.055
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00 122.00   0.50    0.05    --   46.47  19.00 164.00  176
  2  ω     44.00  74.00   0.50    0.05    --  104.72 -61.00 -90.00   60
  3  ω     33.00  71.00   0.50    0.05    --  104.72 -61.00-120.00   76
  4  ω     34.00  66.00   0.50    0.05    --  104.72 -61.00-150.00   64
  5  ω     44.00  69.00   0.50    0.05    --  104.72 -61.00-180.00   50
  6  ω     67.00 101.00   0.50    0.05    --  104.72 -95.00-150.00   68
  7  ω     73.00 108.00   0.50    0.05    --  104.72-107.00-149.00   70
  8  ω     37.00  82.00   0.50    0.05    --   46.47-107.00-149.00   90
  9  ω     32.00  76.00   0.50    0.05    --  104.72-136.00 137.00   88
 10  ω     94.00 119.00   0.50    0.05    --  104.72-136.00 137.00   50
 11  ω    -22.00  14.00   0.50    0.05    --  -46.47  19.00 -30.00   72
 12  ω    -65.00 -37.00   0.50    0.05    -- -103.00  61.00-180.00   56
 13  ω    -68.00 -36.00   0.50    0.05    -- -103.00  61.00-150.00   64
 14  ω    -60.00 -31.00   0.50    0.05    -- -103.00  61.00  30.00   58
 15  ω    -64.00 -33.00   0.50    0.05    -- -103.00  61.00  90.00   62
 16  ω     -8.00  17.00   0.50    0.05    --  -46.47  19.00 164.00   50
 17  ω   -102.00 -53.00   0.50    0.05    -- -103.00  77.00 150.00   98
 18  ω   -172.00 -92.00   0.50    0.05    -- -103.00 -19.00  -3.00  160
 19  ω   -164.00 -83.00   0.50    0.05    -- -103.00 -95.00  90.00  162
 20  ω   -113.00 -72.00   0.50    0.05    --  -46.47-134.00 -43.00   82
;
_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      0.0095564000
_diffrn_orient_matrix_UB_12      0.0899814000
_diffrn_orient_matrix_UB_13      -0.0095276000
_diffrn_orient_matrix_UB_21      0.0627654000
_diffrn_orient_matrix_UB_22      -0.0162629000
_diffrn_orient_matrix_UB_23      -0.0521620000
_diffrn_orient_matrix_UB_31      -0.2516204000
_diffrn_orient_matrix_UB_32      -0.0006727000
_diffrn_orient_matrix_UB_33      -0.0133218000
_diffrn_oxdiff_digest_hkl        
;
01f867a5a0cb971ba25a5233cce7547f3d570e
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.699
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.929
_reflns_number_gt                5482
_reflns_number_total             5640
_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 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 
;
 Flack x determined using 2209 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.014(8)
_refine_ls_extinction_coef       0.00078(15)
_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   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5640
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0320
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0468P)²+0.9865P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0853
_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 N(H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C28(H28)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8a,H8b), C29(H29a,H29b)
2.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C20(H20), C25(H25), C21(H21), C17(H17), C27(H27), C26(H26), C2(H2),
 C24(H24), C4(H4), C5(H5), C41(H41), C3(H3), C23(H23), C18(H18), C39(H39),
 C6(H6), C40(H40), C38(H38), C42(H42)
2.d Idealised tetrahedral OH refined as rotating group:
 N15(H15), N36(H36)
;
_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
S13 S 0.55615(9) 0.96989(4) 0.18188(2) 0.01803(14) Uani 1 1 d . . . . .
S34 S 0.22648(11) 0.99330(4) 0.04833(2) 0.02236(15) Uani 1 1 d . . . . .
N15 N 0.3085(4) 0.95064(14) 0.18769(8) 0.0242(5) Uani 1 1 d . . . . .
H15 H 0.256012 0.934892 0.161662 0.036 Uiso 1 1 calc R U . . .
O14 O 0.6334(3) 1.01706(11) 0.14166(6) 0.0239(4) Uani 1 1 d . . . . .
F10 F 0.8871(3) 0.75402(10) 0.07995(6) 0.0324(4) Uani 1 1 d . . . . .
F12 F 1.0785(3) 0.78973(10) 0.14087(6) 0.0337(4) Uani 1 1 d . . . . .
F31 F -0.0709(4) 0.85794(12) -0.08352(6) 0.0526(6) Uani 1 1 d . . . . .
C22 C 0.1320(4) 1.01140(14) -0.04846(9) 0.0205(5) Uani 1 1 d . . . . .
C7 C 0.7410(4) 0.88224(15) 0.18147(9) 0.0194(5) Uani 1 1 d . . . . .
H7 H 0.899715 0.902114 0.182417 0.023 Uiso 1 1 calc R U . . .
C28 C 0.0746(4) 0.96367(15) -0.00470(9) 0.0208(5) Uani 1 1 d . . . . .
H28 H -0.089057 0.972681 0.001846 0.025 Uiso 1 1 calc R U . . .
O35 O 0.1133(4) 0.95288(12) 0.08738(7) 0.0310(5) Uani 1 1 d . . . . .
C19 C 0.7749(5) 1.09693(16) 0.31513(10) 0.0274(6) Uani 1 1 d . . . . .
H19 H 0.820991 1.124648 0.342837 0.033 Uiso 1 1 calc R U . . .
F33 F -0.2793(3) 0.85134(12) -0.02167(9) 0.0496(5) Uani 1 1 d . . . . .
N36 N 0.4734(4) 0.98054(15) 0.03733(8) 0.0309(5) Uani 1 1 d . . . . .
H36 H 0.551059 0.992601 0.061178 0.046 Uiso 1 1 calc R U . . .
C20 C 0.9176(5) 1.09368(16) 0.27595(10) 0.0264(6) Uani 1 1 d . . . . .
H20 H 1.060577 1.118966 0.276994 0.032 Uiso 1 1 calc R U . . .
C30 C -0.0746(5) 0.83547(16) -0.03809(9) 0.0249(6) Uani 1 1 d . . . . .
C25 C 0.2147(6) 1.09775(17) -0.13123(10) 0.0306(6) Uani 1 1 d . . . . .
H25 H 0.242706 1.126937 -0.159468 0.037 Uiso 1 1 calc R U . . .
F11 F 0.8050(3) 0.70740(10) 0.14885(6) 0.0349(4) Uani 1 1 d . . . . .
C21 C 0.8505(4) 1.05341(16) 0.23537(10) 0.0235(5) Uani 1 1 d . . . . .
H21 H 0.946853 1.050606 0.208498 0.028 Uiso 1 1 calc R U . . .
C17 C 0.4970(4) 1.01944(16) 0.27363(9) 0.0223(5) Uani 1 1 d . . . . .
H17 H 0.354675 0.993691 0.272707 0.027 Uiso 1 1 calc R U . . .
C27 C 0.3342(5) 1.00251(17) -0.07286(10) 0.0258(6) Uani 1 1 d . . . . .
H27 H 0.445419 0.966942 -0.061225 0.031 Uiso 1 1 calc R U . . .
C26 C 0.3746(5) 1.04532(18) -0.11417(10) 0.0304(6) Uani 1 1 d . . . . .
H26 H 0.512633 1.038532 -0.130744 0.036 Uiso 1 1 calc R U . . .
C2 C 0.5146(5) 0.78554(17) 0.23161(10) 0.0264(6) Uani 1 1 d . . . . .
H2 H 0.395654 0.787895 0.209080 0.032 Uiso 1 1 calc R U . . .
C16 C 0.6405(4) 1.01735(15) 0.23472(9) 0.0187(5) Uani 1 1 d . . . . .
C9 C 0.8684(5) 0.77354(16) 0.12619(10) 0.0236(5) Uani 1 1 d . . . . .
C8 C 0.7082(5) 0.84148(15) 0.13312(9) 0.0215(5) Uani 1 1 d . . . . .
H8A H 0.551549 0.821676 0.130772 0.026 Uiso 1 1 calc R U . . .
H8B H 0.731308 0.880852 0.107507 0.026 Uiso 1 1 calc R U . . .
C24 C 0.0138(6) 1.10752(18) -0.10700(10) 0.0315(6) Uani 1 1 d . . . . .
H24 H -0.096207 1.143604 -0.118560 0.038 Uiso 1 1 calc R U . . .
C1 C 0.7081(4) 0.83088(15) 0.22477(9) 0.0199(5) Uani 1 1 d . . . . .
C29 C 0.1076(4) 0.87313(16) -0.00917(9) 0.0228(5) Uani 1 1 d . . . . .
H29A H 0.255339 0.862301 -0.024161 0.027 Uiso 1 1 calc R U . . .
H29B H 0.108843 0.849178 0.022909 0.027 Uiso 1 1 calc R U . . .
C4 C 0.6688(6) 0.73261(18) 0.30414(10) 0.0321(7) Uani 1 1 d . . . . .
H4 H 0.656080 0.698983 0.331066 0.038 Uiso 1 1 calc R U . . .
C5 C 0.8595(6) 0.7773(2) 0.29746(11) 0.0342(7) Uani 1 1 d . . . . .
H5 H 0.978788 0.774405 0.319877 0.041 Uiso 1 1 calc R U . . .
C41 C 0.2545(6) 1.23196(17) 0.04179(11) 0.0343(7) Uani 1 1 d . . . . .
H41 H 0.352985 1.271217 0.029323 0.041 Uiso 1 1 calc R U . . .
C3 C 0.4943(5) 0.73681(18) 0.27127(11) 0.0318(7) Uani 1 1 d . . . . .
H3 H 0.361348 0.706408 0.275893 0.038 Uiso 1 1 calc R U . . .
C23 C -0.0272(5) 1.06469(16) -0.06583(10) 0.0255(6) Uani 1 1 d . . . . .
H23 H -0.165274 1.071806 -0.049328 0.031 Uiso 1 1 calc R U . . .
F32 F -0.0564(3) 0.75658(10) -0.03850(7) 0.0357(4) Uani 1 1 d . . . . .
C18 C 0.5668(5) 1.06021(17) 0.31408(9) 0.0271(6) Uani 1 1 d . . . . .
H18 H 0.470942 1.062767 0.341037 0.033 Uiso 1 1 calc R U . . .
C39 C -0.0802(5) 1.19831(19) 0.08468(11) 0.0328(7) Uani 1 1 d . . . . .
H39 H -0.211683 1.214398 0.101341 0.039 Uiso 1 1 calc R U . . .
C6 C 0.8800(5) 0.82673(18) 0.25836(10) 0.0269(6) Uani 1 1 d . . . . .
H6 H 1.011982 0.857941 0.254440 0.032 Uiso 1 1 calc R U . . .
C40 C 0.0622(6) 1.25458(18) 0.06584(11) 0.0326(6) Uani 1 1 d . . . . .
H40 H 0.028002 1.309312 0.069414 0.039 Uiso 1 1 calc R U . . .
C38 C -0.0323(5) 1.11778(18) 0.07938(10) 0.0301(6) Uani 1 1 d . . . . .
H38 H -0.129564 1.078677 0.092412 0.036 Uiso 1 1 calc R U . . .
C37 C 0.1607(5) 1.09583(16) 0.05466(9) 0.0226(5) Uani 1 1 d . . . . .
C42 C 0.3048(5) 1.15202(17) 0.03573(10) 0.0278(6) Uani 1 1 d . . . . .
H42 H 0.435995 1.136258 0.018863 0.033 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
S13 N15 1.514(2) . ?
S13 O14 1.4582(19) . ?
S13 C7 1.840(2) . ?
S13 C16 1.763(3) . ?
S34 C28 1.815(3) . ?
S34 O35 1.458(2) . ?
S34 N36 1.513(3) . ?
S34 C37 1.781(3) . ?
F10 C9 1.348(3) . ?
F12 C9 1.342(3) . ?
F31 C30 1.335(3) . ?
C22 C28 1.511(3) . ?
C22 C27 1.391(4) . ?
C22 C23 1.392(4) . ?
C7 C8 1.538(3) . ?
C7 C1 1.509(4) . ?
C28 C29 1.544(4) . ?
C19 C20 1.393(4) . ?
C19 C18 1.381(4) . ?
F33 C30 1.327(4) . ?
C20 C21 1.388(4) . ?
C30 C29 1.496(4) . ?
C30 F32 1.334(3) . ?
C25 C26 1.383(5) . ?
C25 C24 1.384(5) . ?
F11 C9 1.339(3) . ?
C21 C16 1.387(4) . ?
C17 C16 1.389(3) . ?
C17 C18 1.394(4) . ?
C27 C26 1.390(4) . ?
C2 C1 1.393(4) . ?
C2 C3 1.392(4) . ?
C9 C8 1.501(4) . ?
C24 C23 1.388(4) . ?
C1 C6 1.393(4) . ?
C4 C5 1.373(5) . ?
C4 C3 1.391(4) . ?
C5 C6 1.386(4) . ?
C41 C40 1.381(5) . ?
C41 C42 1.391(4) . ?
C39 C40 1.377(5) . ?
C39 C38 1.395(4) . ?
C38 C37 1.390(4) . ?
C37 C42 1.383(4) . ?

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
N15 S13 C7 114.04(12) . . ?
N15 S13 C16 106.35(12) . . ?
O14 S13 N15 120.40(12) . . ?
O14 S13 C7 104.21(11) . . ?
O14 S13 C16 108.64(12) . . ?
C16 S13 C7 101.55(12) . . ?
O35 S34 C28 105.29(12) . . ?
O35 S34 N36 122.31(13) . . ?
O35 S34 C37 106.06(13) . . ?
N36 S34 C28 105.86(13) . . ?
N36 S34 C37 111.77(14) . . ?
C37 S34 C28 103.92(12) . . ?
C27 C22 C28 122.7(2) . . ?
C27 C22 C23 118.7(2) . . ?
C23 C22 C28 118.5(2) . . ?
C8 C7 S13 106.78(17) . . ?
C1 C7 S13 112.24(17) . . ?
C1 C7 C8 116.3(2) . . ?
C22 C28 S34 114.40(18) . . ?
C22 C28 C29 115.5(2) . . ?
C29 C28 S34 106.02(17) . . ?
C18 C19 C20 120.6(3) . . ?
C21 C20 C19 119.9(3) . . ?
F31 C30 C29 113.0(2) . . ?
F33 C30 F31 107.0(3) . . ?
F33 C30 C29 112.7(2) . . ?
F33 C30 F32 106.1(2) . . ?
F32 C30 F31 105.9(2) . . ?
F32 C30 C29 111.7(2) . . ?
C26 C25 C24 119.7(3) . . ?
C16 C21 C20 118.9(2) . . ?
C16 C17 C18 118.4(2) . . ?
C26 C27 C22 120.4(3) . . ?
C25 C26 C27 120.3(3) . . ?
C3 C2 C1 120.4(3) . . ?
C21 C16 S13 117.74(19) . . ?
C21 C16 C17 122.0(2) . . ?
C17 C16 S13 120.3(2) . . ?
F10 C9 C8 111.3(2) . . ?
F12 C9 F10 105.7(2) . . ?
F12 C9 C8 113.2(2) . . ?
F11 C9 F10 106.3(2) . . ?
F11 C9 F12 106.5(2) . . ?
F11 C9 C8 113.3(2) . . ?
C9 C8 C7 112.1(2) . . ?
C25 C24 C23 120.1(3) . . ?
C2 C1 C7 122.2(2) . . ?
C2 C1 C6 118.8(2) . . ?
C6 C1 C7 118.9(2) . . ?
C30 C29 C28 111.8(2) . . ?
C5 C4 C3 119.6(3) . . ?
C4 C5 C6 120.7(3) . . ?
C40 C41 C42 120.3(3) . . ?
C4 C3 C2 120.0(3) . . ?
C24 C23 C22 120.7(3) . . ?
C19 C18 C17 120.3(2) . . ?
C40 C39 C38 120.2(3) . . ?
C5 C6 C1 120.4(3) . . ?
C39 C40 C41 120.4(3) . . ?
C37 C38 C39 118.7(3) . . ?
C38 C37 S34 119.3(2) . . ?
C42 C37 S34 119.4(2) . . ?
C42 C37 C38 121.4(3) . . ?
C37 C42 C41 118.9(3) . . ?


_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 2.354
_oxdiff_exptl_absorpt_empirical_full_min 0.518
