# Supplementary Information (SI) for ChemComm.
# 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_so2f
_database_code_depnum_ccdc_archive 'CCDC 2430334'
loop_
_audit_author_name
_audit_author_address
'zhang sen'
;Wuhan University of Technology
China
;
_audit_update_record             
;
2025-03-11 deposited with the CCDC.	2025-06-09 downloaded from the CCDC.
;
_audit_creation_date             2025-01-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H14 F N O4 S'
_chemical_formula_sum            'C17 H14 F N O4 S'
_chemical_formula_weight         347.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S F'
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      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                   9.4933(3)
_cell_length_b                   9.7205(2)
_cell_length_c                   9.7983(2)
_cell_angle_alpha                89.993(2)
_cell_angle_beta                 77.842(2)
_cell_angle_gamma                70.533(2)
_cell_volume                     830.96(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5282
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.6350
_cell_measurement_theta_min      4.6360
_shelx_estimated_absorpt_T_max   0.823
_shelx_estimated_absorpt_T_min   0.794
_exptl_absorpt_coefficient_mu    2.020
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.49a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7922
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        66.599
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_min         4.630
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00 -21.00   0.50    0.06    --  -39.95  84.00-108.00   78
  2  ω     26.00  76.00   0.50    0.06    --   39.95 -84.00 131.00  100
  3  ω     -4.00  22.00   0.50    0.06    --   39.95 -84.00 131.00   52
  4  ω   -171.00 -79.00   0.50    0.25    --  -94.50 -84.00 131.00  184
  5  ω     93.00 119.00   0.50    0.25    --  108.87 -84.00 131.00   52
  6  ω     53.00  79.00   0.50    0.25    --  108.87 -84.00 131.00   52
  7  ω    -65.00 -15.00   0.50    0.06    --  -39.95 -57.00-180.00  100
  8  ω      4.00  38.00   0.50    0.06    --  -39.95  84.00-108.00   68
  9  ω    -27.00  26.00   0.50    0.06    --  -39.95  19.00-120.00  106
 10  ω    -26.00  42.00   0.50    0.06    --  -39.95  19.00 -60.00  136
 11  ω   -113.00 -76.00   0.50    0.06    --  -39.95 -57.00-180.00   74
 12  ω    -14.00  41.00   0.50    0.06    --  -39.95  37.00 -30.00  110
 13  ω     63.00 125.00   0.50    0.06    --   39.95 178.00-180.00  124
 14  ω    -51.00 -15.00   0.50    0.25    --  -94.50  45.00  30.00   72
 15  ω   -131.00 -95.00   0.50    0.25    --  -94.50  84.00-108.00   72
 16  ω   -149.00 -73.00   0.50    0.25    --  -94.50-125.00 -60.00  152
 17  ω   -105.00 -72.00   0.50    0.25    --  -94.50  77.00 -30.00   66
 18  ω    -51.00 -26.00   0.50    0.25    --  -94.50  45.00-150.00   50
 19  ω   -113.00 -72.00   0.50    0.25    --  -94.50 -45.00-180.00   82
 20  ω   -174.00-121.00   0.50    0.25    --  -94.50 -45.00-180.00  106
 21  ω   -175.00 -92.00   0.50    0.25    --  -94.50 -94.00 -90.00  166
 22  ω    -67.00 -41.00   0.50    0.25    --  -94.50  84.00-108.00   52
 23  ω    -58.00 -32.00   0.50    0.25    --  -94.50  77.00 -30.00   52
 24  ω     96.00 139.00   0.50    0.25    --  108.87 125.00-150.00   86
 25  ω     68.00 108.00   0.50    0.25    --  108.87-125.00 120.00   80
 26  ω     35.00  65.00   0.50    0.25    --  108.87-125.00  90.00   60
 27  ω     63.00 104.00   0.50    0.25    --  108.87 -77.00 -90.00   82
 28  ω     36.00 111.00   0.50    0.25    --  108.87-125.00 -90.00  150
 29  ω     80.00 172.00   0.50    0.25    --  108.87  61.00 -60.00  184
 30  ω     35.00 111.00   0.50    0.25    --  108.87-125.00-180.00  152
 31  ω     44.00  70.00   0.50    0.25    --  108.87 -61.00 150.00   52
 32  ω     76.00 106.00   0.50    0.25    --  108.87-125.00  90.00   60
 33  ω     40.00  71.00   0.50    0.25    --  108.87 -61.00  60.00   62
 34  ω     37.00 111.00   0.50    0.25    --  108.87-125.00 -30.00  148
 35  ω    102.00 144.00   0.50    0.25    --  108.87 125.00 -30.00   84
 36  ω     99.00 158.00   0.50    0.25    --  108.87 125.00 120.00  118
 37  ω    117.00 158.00   0.50    0.25    --  108.87  45.00   0.00   82
 38  ω     70.00 104.00   0.50    0.25    --  108.87 -94.00 -30.00   68
 39  ω    105.00 159.00   0.50    0.25    --  108.87  84.00-108.00  108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0745058000
_diffrn_orient_matrix_UB_12      -0.0552174000
_diffrn_orient_matrix_UB_13      0.1339714000
_diffrn_orient_matrix_UB_21      0.1537445000
_diffrn_orient_matrix_UB_22      -0.0487437000
_diffrn_orient_matrix_UB_23      0.0459551000
_diffrn_orient_matrix_UB_31      -0.0446288000
_diffrn_orient_matrix_UB_32      0.1516418000
_diffrn_orient_matrix_UB_33      0.0771871000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2575
_reflns_number_total             2896
_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 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_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         0.383
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         2896
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0580
_refine_ls_restrained_S_all      1.491
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1010P)²+0.1396P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1623
_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. Restrained distances
 S1-F1 \\sim S1-F1A
 with sigma of 0.02
 S1-O3 \\sim S1-O3A
 with sigma of 0.02
 S1-O4 \\sim S1-O4A
 with sigma of 0.02
3. Rigid bond restraints
 S1
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
4. Uiso/Uaniso restraints and constraints
Uanis(S1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(F1A) \\sim Ueq, Uanis(O3A) \\sim Ueq, Uanis(O4A) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(F1A)=Sof(O3A)=Sof(O4A)=1-FVAR(1)
 Sof(F1)=Sof(O3)=Sof(O4)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17)
6.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C11(H11A,H11B,H11C)
;
_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
S1 S 0.62087(8) 0.64946(6) 0.75634(6) 0.0709(3) Uani 1 1 d D U . . .
F1 F 0.4547(5) 0.7242(8) 0.7383(8) 0.131(2) Uani 0.582(15) 1 d D . P A 1
O1 O 0.9175(3) 0.1790(2) 0.24772(18) 0.0820(6) Uani 1 1 d . . . . .
O2 O 0.8438(3) 0.4106(2) 0.19609(19) 0.0926(7) Uani 1 1 d . . . . .
O3 O 0.6867(11) 0.7549(6) 0.7206(5) 0.093(2) Uani 0.582(15) 1 d D . P A 1
O4 O 0.6145(16) 0.6046(14) 0.8922(9) 0.097(3) Uani 0.582(15) 1 d D . P A 1
N1 N 0.77401(17) 0.27757(16) 0.53777(17) 0.0448(4) Uani 1 1 d . . . . .
C1 C 0.7067(2) 0.3602(2) 0.6632(2) 0.0465(4) Uani 1 1 d . . . . .
C2 C 0.6742(2) 0.2908(2) 0.7855(2) 0.0549(5) Uani 1 1 d . . . . .
H2 H 0.626965 0.346275 0.870371 0.066 Uiso 1 1 calc R U . . .
C3 C 0.7119(3) 0.1416(2) 0.7804(2) 0.0567(5) Uani 1 1 d . . . . .
C4 C 0.6841(4) 0.0630(3) 0.9096(3) 0.0844(9) Uani 1 1 d . . . . .
H4A H 0.650031 0.130939 0.990698 0.127 Uiso 1 1 calc R U . . .
H4B H 0.777483 -0.013008 0.915864 0.127 Uiso 1 1 calc R U . . .
H4C H 0.606993 0.020682 0.904981 0.127 Uiso 1 1 calc R U . . .
C5 C 0.7791(2) 0.0617(2) 0.6491(2) 0.0554(5) Uani 1 1 d . . . . .
H5 H 0.803150 -0.039355 0.643907 0.066 Uiso 1 1 calc R U . . .
C6 C 0.8095(2) 0.1276(2) 0.5314(2) 0.0528(5) Uani 1 1 d . . . . .
H6 H 0.854059 0.072433 0.446123 0.063 Uiso 1 1 calc R U . . .
C7 C 0.7961(2) 0.3682(2) 0.4298(2) 0.0480(4) Uani 1 1 d . . . . .
C8 C 0.7437(2) 0.5105(2) 0.4878(2) 0.0467(4) Uani 1 1 d . . . . .
C9 C 0.6871(2) 0.5067(2) 0.6326(2) 0.0498(5) Uani 1 1 d . . . . .
C10 C 0.8600(3) 0.3071(2) 0.2845(2) 0.0578(5) Uani 1 1 d . . . . .
C11 C 0.9045(7) 0.3599(5) 0.0489(3) 0.1239(16) Uani 1 1 d . . . . .
H11A H 0.881429 0.441844 -0.007431 0.186 Uiso 1 1 calc R U . . .
H11B H 0.858602 0.291712 0.024672 0.186 Uiso 1 1 calc R U . . .
H11C H 1.013586 0.312661 0.032271 0.186 Uiso 1 1 calc R U . . .
C12 C 0.7514(2) 0.6422(2) 0.4138(2) 0.0482(4) Uani 1 1 d . . . . .
C13 C 0.6192(3) 0.7521(3) 0.4006(3) 0.0768(8) Uani 1 1 d . . . . .
H13 H 0.524279 0.743459 0.437844 0.092 Uiso 1 1 calc R U . . .
C14 C 0.6269(3) 0.8750(3) 0.3325(4) 0.0851(9) Uani 1 1 d . . . . .
H14 H 0.537089 0.948397 0.324359 0.102 Uiso 1 1 calc R U . . .
C15 C 0.7657(3) 0.8891(3) 0.2770(3) 0.0659(6) Uani 1 1 d . . . . .
H15 H 0.771100 0.969173 0.226971 0.079 Uiso 1 1 calc R U . . .
C16 C 0.8960(3) 0.7844(3) 0.2958(3) 0.0633(6) Uani 1 1 d . . . . .
H16 H 0.990364 0.795919 0.262623 0.076 Uiso 1 1 calc R U . . .
C17 C 0.8894(2) 0.6613(2) 0.3638(2) 0.0570(5) Uani 1 1 d . . . . .
H17 H 0.979329 0.590788 0.375838 0.068 Uiso 1 1 calc R U . . .
F1A F 0.525(2) 0.7741(10) 0.7213(11) 0.188(7) Uani 0.418(15) 1 d D U P A 2
O3A O 0.7628(15) 0.6864(19) 0.7560(16) 0.154(5) Uani 0.418(15) 1 d D U P A 2
O4A O 0.564(2) 0.603(2) 0.8837(12) 0.116(6) Uani 0.418(15) 1 d D U 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
S1 F1 1.550(5) . ?
S1 O3 1.377(4) . ?
S1 O4 1.396(8) . ?
S1 C9 1.700(2) . ?
S1 F1A 1.346(8) . ?
S1 O3A 1.504(9) . ?
S1 O4A 1.387(11) . ?
O1 C10 1.201(3) . ?
O2 C10 1.319(3) . ?
O2 C11 1.455(4) . ?
N1 C1 1.375(3) . ?
N1 C6 1.381(2) . ?
N1 C7 1.403(2) . ?
C1 C2 1.403(3) . ?
C1 C9 1.414(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(3) . ?
C3 C4 1.500(3) . ?
C3 C5 1.411(3) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C6 1.344(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.381(3) . ?
C7 C10 1.464(3) . ?
C8 C9 1.412(3) . ?
C8 C12 1.487(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.380(3) . ?
C12 C17 1.372(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.384(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.367(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.363(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.383(3) . ?
C17 H17 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
F1 S1 C9 101.5(2) . . ?
O3 S1 F1 102.8(4) . . ?
O3 S1 O4 117.3(5) . . ?
O3 S1 C9 112.2(2) . . ?
O4 S1 F1 108.4(6) . . ?
O4 S1 C9 112.8(5) . . ?
F1A S1 C9 115.3(5) . . ?
F1A S1 O3A 102.9(7) . . ?
F1A S1 O4A 114.1(10) . . ?
O3A S1 C9 102.2(4) . . ?
O4A S1 C9 109.2(7) . . ?
O4A S1 O3A 112.5(9) . . ?
C10 O2 C11 115.5(2) . . ?
C1 N1 C6 120.60(17) . . ?
C1 N1 C7 110.06(15) . . ?
C6 N1 C7 129.34(17) . . ?
N1 C1 C2 119.45(17) . . ?
N1 C1 C9 105.94(17) . . ?
C2 C1 C9 134.62(18) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.26(19) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 121.9(2) . . ?
C2 C3 C5 118.22(19) . . ?
C5 C3 C4 119.9(2) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5 119.1 . . ?
C6 C5 C3 121.78(18) . . ?
C6 C5 H5 119.1 . . ?
N1 C6 H6 120.2 . . ?
C5 C6 N1 119.67(19) . . ?
C5 C6 H6 120.2 . . ?
N1 C7 C10 120.72(17) . . ?
C8 C7 N1 108.00(17) . . ?
C8 C7 C10 131.25(18) . . ?
C7 C8 C9 106.95(17) . . ?
C7 C8 C12 126.75(19) . . ?
C9 C8 C12 126.25(18) . . ?
C1 C9 S1 123.82(16) . . ?
C8 C9 S1 126.89(15) . . ?
C8 C9 C1 109.05(17) . . ?
O1 C10 O2 123.1(2) . . ?
O1 C10 C7 125.2(2) . . ?
O2 C10 C7 111.6(2) . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C8 120.79(18) . . ?
C17 C12 C8 120.74(17) . . ?
C17 C12 C13 118.37(19) . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.6(2) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(2) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.2(2) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.7(2) . . ?
C17 C16 H16 119.7 . . ?
C12 C17 C16 120.6(2) . . ?
C12 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?

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 S1 C9 C1 -104.6(4) . . . . ?
F1 S1 C9 C8 81.6(4) . . . . ?
O3 S1 C9 C1 146.2(4) . . . . ?
O3 S1 C9 C8 -27.6(5) . . . . ?
O4 S1 C9 C1 11.1(6) . . . . ?
O4 S1 C9 C8 -162.7(6) . . . . ?
N1 C1 C2 C3 1.2(3) . . . . ?
N1 C1 C9 S1 -174.92(14) . . . . ?
N1 C1 C9 C8 -0.1(2) . . . . ?
N1 C7 C8 C9 -0.8(2) . . . . ?
N1 C7 C8 C12 176.77(16) . . . . ?
N1 C7 C10 O1 -11.1(3) . . . . ?
N1 C7 C10 O2 167.40(19) . . . . ?
C1 N1 C6 C5 -0.6(3) . . . . ?
C1 N1 C7 C8 0.8(2) . . . . ?
C1 N1 C7 C10 -177.28(17) . . . . ?
C1 C2 C3 C4 177.8(2) . . . . ?
C1 C2 C3 C5 -1.9(3) . . . . ?
C2 C1 C9 S1 4.6(3) . . . . ?
C2 C1 C9 C8 179.4(2) . . . . ?
C2 C3 C5 C6 1.4(3) . . . . ?
C3 C5 C6 N1 -0.2(3) . . . . ?
C4 C3 C5 C6 -178.3(2) . . . . ?
C6 N1 C1 C2 0.1(3) . . . . ?
C6 N1 C1 C9 179.77(17) . . . . ?
C6 N1 C7 C8 -179.38(18) . . . . ?
C6 N1 C7 C10 2.5(3) . . . . ?
C7 N1 C1 C2 179.97(16) . . . . ?
C7 N1 C1 C9 -0.4(2) . . . . ?
C7 N1 C6 C5 179.55(18) . . . . ?
C7 C8 C9 S1 175.19(15) . . . . ?
C7 C8 C9 C1 0.6(2) . . . . ?
C7 C8 C12 C13 114.9(3) . . . . ?
C7 C8 C12 C17 -68.9(3) . . . . ?
C8 C7 C10 O1 171.3(2) . . . . ?
C8 C7 C10 O2 -10.2(3) . . . . ?
C8 C12 C13 C14 179.5(3) . . . . ?
C8 C12 C17 C16 -179.6(2) . . . . ?
C9 C1 C2 C3 -178.3(2) . . . . ?
C9 C8 C12 C13 -68.0(3) . . . . ?
C9 C8 C12 C17 108.3(2) . . . . ?
C10 C7 C8 C9 176.9(2) . . . . ?
C10 C7 C8 C12 -5.4(3) . . . . ?
C11 O2 C10 O1 -1.6(4) . . . . ?
C11 O2 C10 C7 179.8(3) . . . . ?
C12 C8 C9 S1 -2.4(3) . . . . ?
C12 C8 C9 C1 -177.01(17) . . . . ?
C12 C13 C14 C15 0.1(5) . . . . ?
C13 C12 C17 C16 -3.2(4) . . . . ?
C13 C14 C15 C16 -3.4(5) . . . . ?
C14 C15 C16 C17 3.4(4) . . . . ?
C15 C16 C17 C12 -0.1(4) . . . . ?
C17 C12 C13 C14 3.2(4) . . . . ?
F1A S1 C9 C1 -140.9(11) . . . . ?
F1A S1 C9 C8 45.3(11) . . . . ?
O3A S1 C9 C1 108.4(9) . . . . ?
O3A S1 C9 C8 -65.5(9) . . . . ?
O4A S1 C9 C1 -11.0(10) . . . . ?
O4A S1 C9 C8 175.2(10) . . . . ?

_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 1.837
_oxdiff_exptl_absorpt_empirical_full_min 0.604
