# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_exp_3759_auto
_database_code_depnum_ccdc_archive 'CCDC 2464674'
loop_
_audit_author_name
_audit_author_address
'Xue-Qiang Chu'
;Nanjing Tech University
China
;
_audit_update_record             
;
2025-06-16 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;
_audit_creation_date             2025-06-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        P1
_chemical_formula_moiety         'C2 H6 O S, C12 H2 F8 O2'
_chemical_formula_sum            'C14 H8 F8 O3 S'
_chemical_formula_weight         408.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C F O'
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'
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                   7.07330(10)
_cell_length_b                   8.68240(10)
_cell_length_c                   12.45370(10)
_cell_angle_alpha                104.3730(10)
_cell_angle_beta                 93.9260(10)
_cell_angle_gamma                90.0660(10)
_cell_volume                     739.014(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13801
_cell_measurement_temperature    99.8(9)
_cell_measurement_theta_max      74.6350
_cell_measurement_theta_min      3.6710
_cell_oxdiff_angle_alpha         104.3727(8)
_cell_oxdiff_angle_beta          93.9256(10)
_cell_oxdiff_angle_gamma         90.0662(10)
_cell_oxdiff_length_a            7.07330(10)
_cell_oxdiff_length_b            8.68245(9)
_cell_oxdiff_length_c            12.45368(10)
_cell_oxdiff_measurement_reflns_used 13801
_cell_oxdiff_volume              739.018(14)
_shelx_estimated_absorpt_T_max   0.753
_shelx_estimated_absorpt_T_min   0.753
_exptl_absorpt_coefficient_mu    3.012
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.111a (Rigaku Oxford Diffraction, 2025)
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    1.835
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.936
_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       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14633
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.882
_diffrn_reflns_theta_min         3.673
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.8(9)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00 -66.00   0.50    0.30    --  -96.00  77.00 150.00   76
  2  ω    -56.00 -21.00   0.50    0.30    --  -96.00  77.00 150.00   70
  3  ω    -10.00  16.00   0.50    0.10    --  -42.35   5.00  -7.00   52
  4  ω    -65.00  12.00   0.50    0.10    --  -42.35  57.00-120.00  154
  5  ω   -175.00-148.00   0.50    0.30    --  -96.00   5.00  -7.00   54
  6  ω     20.00  90.00   0.50    0.10    --   42.35   5.00  -7.00  140
  7  ω     96.00 124.00   0.50    0.10    --   42.35   5.00  -7.00   56
  8  ω     14.00  52.00   0.50    0.10    --   42.35  77.00  90.00   76
  9  ω     64.00  91.00   0.50    0.10    --   42.35  77.00  90.00   54
 10  ω    149.00 175.00   0.50    0.30    --  108.71   5.00  -7.00   52
 11  ω     97.00 174.00   0.50    0.30    --  108.71 125.00 -30.00  154
 12  ω     67.00 104.00   0.50    0.30    --  108.71   5.00  -7.00   74
 13  ω    151.00 178.00   0.50    0.30    --  108.71  -5.00 174.00   54
 14  ω     43.00  68.00   0.50    0.30    --  108.71 -61.00 150.00   50
 15  ω    -37.00   4.00   0.50    0.10    --   42.35  -5.00 174.00   82
 16  ω      9.00  34.00   0.50    0.10    --   42.35  -5.00 174.00   50
 17  ω     71.00 103.00   0.50    0.30    --  108.71 -95.00  30.00   64
 18  ω     58.00  84.00   0.50    0.30    --  108.71-125.00  60.00   52
 19  ω     87.00 116.00   0.50    0.30    --  108.71-125.00  60.00   58
 20  ω     34.00 107.00   0.50    0.30    --  108.71 -95.00 120.00  146
 21  ω     59.00 124.00   0.50    0.10    --   42.35-178.00  90.00  130
 22  ω     53.00 101.00   0.50    0.30    --  108.71 -95.00 -30.00   96
 23  ω     41.00  71.00   0.50    0.30    --  108.71 -95.00 -90.00   60
 24  ω     76.00 102.00   0.50    0.30    --  108.71 -95.00 -90.00   52
 25  ω     68.00 116.00   0.50    0.30    --  108.71-125.00-120.00   96
 26  ω    -90.00 -57.00   0.50    0.30    --  -96.00 125.00-120.00   66
 27  ω   -123.00 -69.00   0.50    0.10    --  -42.35 178.00 150.00  108
 28  ω    -47.00 -21.00   0.50    0.30    --  -96.00 125.00-120.00   52
 29  ω   -149.00 -65.00   0.50    0.30    --  -96.00 -77.00  30.00  168
 30  ω   -106.00 -65.00   0.50    0.30    --  -96.00 -80.00 -75.63   82
 31  ω    -96.00 -65.00   0.50    0.30    --  -96.00 -77.00 -60.00   62
 32  ω   -102.00 -64.00   0.50    0.30    --  -96.00 -80.00-135.50   76
 33  ω   -171.00-127.00   0.50    0.30    --  -96.00 -80.00-135.50   88
 34  ω   -171.00-145.00   0.50    0.30    --  -96.00 -80.00 -75.63   52
 35  ω   -134.00-108.00   0.50    0.30    --  -96.00 -77.00 -30.00   52
 36  ω    -92.00 -66.00   0.50    0.30    --  -96.00 -77.00 -30.00   52
 37  ω   -165.00-113.00   0.50    0.30    --  -96.00 -77.00 -60.00  104
 38  ω    -95.00 -65.00   0.50    0.30    --  -96.00 -77.00  90.00   60
 39  ω   -120.00 -65.00   0.50    0.30    --  -96.00 -77.00  60.00  110
 40  ω   -144.00-108.00   0.50    0.30    --  -96.00 -77.00  90.00   72
 41  ω   -171.00-146.00   0.50    0.30    --  -96.00 -77.00 120.00   50
 42  ω    -90.00 -65.00   0.50    0.30    --  -96.00 -77.00-120.00   50
 43  ω   -110.00 -68.00   0.50    0.30    --  -96.00 -77.00-150.00   84
 44  ω   -165.00-119.00   0.50    0.30    --  -96.00 -77.00-120.00   92
 45  ω   -170.00-135.00   0.50    0.30    --  -96.00 -77.00-150.00   70
 46  ω   -170.00-117.00   0.50    0.30    --  -96.00 -77.00-180.00  106
 47  ω   -109.00 -65.00   0.50    0.30    --  -96.00 -77.00-180.00   88
 48  ω    -99.00 -69.00   0.50    0.30    --  -96.00 -75.00 -97.06   60
 49  ω   -161.00-136.00   0.50    0.30    --  -96.00 -74.00-164.12   50
 50  ω   -158.00-104.00   0.50    0.30    --  -96.00 -75.00 -97.06  108
 51  ω   -121.00 -67.00   0.50    0.30    --  -96.00 -74.00-164.12  108
 52  ω   -170.00-105.00   0.50    0.30    --  -96.00 -74.00 -18.07  130
 53  ω    -92.00 -66.00   0.50    0.30    --  -96.00 -74.00 -18.07   52
 54  ω   -117.00 -66.00   0.50    0.30    --  -96.00 -74.00  44.09  102
 55  ω    -98.00 -66.00   0.50    0.30    --  -96.00 -74.00  71.69   64
 56  ω   -116.00 -65.00   0.50    0.30    --  -96.00 -77.00 120.00  102
 57  ω   -117.00 -65.00   0.50    0.30    --  -96.00 -76.00 164.32  104
 58  ω   -124.00 -69.00   0.50    0.30    --  -96.00 -67.00 122.65  110
 59  ω   -154.00-128.00   0.50    0.30    --  -96.00 -67.00 122.65   52
 60  ω    -96.00 -71.00   0.50    0.30    --  -96.00 -61.00 120.00   50
 61  ω   -168.00 -72.00   0.50    0.30    --  -96.00 -61.00  90.00  192
 62  ω   -171.00-138.00   0.50    0.30    --  -96.00 -61.00 120.00   66
 63  ω   -176.00-137.00   0.50    0.30    --  -96.00  -5.00 174.00   78
 64  ω   -126.00-101.00   0.50    0.30    --  -96.00  -5.00 174.00   50
 65  ω   -163.00 -68.00   0.50    0.30    --  -96.00 -70.00 -78.97  190
 66  ω    -97.00 -72.00   0.50    0.30    --  -96.00 -63.00 -57.98   50
 67  ω   -171.00 -68.00   0.50    0.30    --  -96.00 -69.00   5.58  206
 68  ω   -114.00 -74.00   0.50    0.10    --  -42.35 -77.00 120.00   80
 69  ω    -71.00 -18.00   0.50    0.10    --  -42.35 -77.00 120.00  106
 70  ω    -56.00 -20.00   0.50    0.10    --  -42.35 -57.00   0.00   72
 71  ω   -111.00 -66.00   0.50    0.10    --  -42.35 -57.00   0.00   90
 72  ω    -65.00 -11.00   0.50    0.10    --  -42.35 -77.00 -30.00  108
 73  ω   -116.00 -17.00   0.50    0.10    --  -42.35 -77.00 -90.00  198
 74  ω    -81.00 -11.00   0.50    0.10    --  -42.35 -77.00-180.00  140
 75  ω    -61.00 -19.00   0.50    0.10    --  -42.35 -38.00-180.00   84
 76  ω   -120.00 -69.00   0.50    0.10    --  -42.35 -38.00-180.00  102
 77  ω    -44.00   7.00   0.50    0.10    --  -42.35  -5.00 174.00  102
 78  ω    -89.00 -62.00   0.50    0.30    --  -96.00 -83.00 165.23   54
 79  ω   -171.00-116.00   0.50    0.30    --  -96.00 -83.00 165.23  110
;
_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      -0.1281811000
_diffrn_orient_matrix_UB_12      -0.1439354000
_diffrn_orient_matrix_UB_13      -0.0008608000
_diffrn_orient_matrix_UB_21      -0.1767391000
_diffrn_orient_matrix_UB_22      0.1010492000
_diffrn_orient_matrix_UB_23      -0.0083363000
_diffrn_orient_matrix_UB_31      -0.0031326000
_diffrn_orient_matrix_UB_32      -0.0513189000
_diffrn_orient_matrix_UB_33      -0.1277484000
_diffrn_oxdiff_digest_hkl        
;
433be39633ab2e58656b9b28a66ce46b76b5e3
;
_diffrn_oxdiff_digest_od_ed      
;

;
_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                2819
_reflns_number_total             2836
_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 1.171.44.111a (Rigaku OD, 2025)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.111a 64-bit (release 13-05-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.111a (Rigaku OD, 2025)'
_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         0.326
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         2836
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0350
_refine_ls_restrained_S_all      1.116
_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)+(0.0491P)²+0.5442P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0903
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Idealised Me refined as rotating group:
 C00O(H00A,H00B,H00C), C00Q(H00D,H00E,H00F)
2.b Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_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
S001 S 1.00792(5) 1.06757(4) 0.80285(3) 0.01225(12) Uani 1 1 d . . . . .
F002 F 0.26941(14) 0.31004(12) 0.23240(8) 0.0174(2) Uani 1 1 d . . . . .
F003 F 0.81501(14) 0.56289(12) 0.15276(8) 0.0195(2) Uani 1 1 d . . . . .
F004 F 0.25469(14) 0.11353(12) 0.02900(8) 0.0175(2) Uani 1 1 d . . . . .
F005 F 0.86007(14) 0.49919(12) 0.36322(9) 0.0199(2) Uani 1 1 d . . . . .
F006 F 0.22776(14) 0.62702(12) 0.27764(8) 0.0187(2) Uani 1 1 d . . . . .
F007 F 0.80284(15) 0.36443(12) -0.04909(8) 0.0208(2) Uani 1 1 d . . . . .
F008 F 0.22779(15) 0.83641(14) 0.47446(9) 0.0260(3) Uani 1 1 d . . . . .
F009 F 0.86189(14) 0.71633(13) 0.55777(8) 0.0200(2) Uani 1 1 d . . . . .
O00A O 0.79815(16) 1.03426(14) 0.76655(9) 0.0141(2) Uani 1 1 d . . . . .
O1 O 0.51034(17) 0.13418(15) -0.11835(10) 0.0171(3) Uani 1 1 d . . . . .
H1 H 0.616825 0.122195 -0.145001 0.026 Uiso 1 1 calc R U . . .
O2 O 0.53458(17) 0.89155(16) 0.61853(10) 0.0207(3) Uani 1 1 d . . . . .
H2 H 0.643174 0.908719 0.651328 0.031 Uiso 1 1 calc R U . . .
C00D C 0.5281(2) 0.23325(19) -0.01624(13) 0.0128(3) Uani 1 1 d . . . . .
C00E C 0.7016(2) 0.58127(19) 0.38834(14) 0.0125(3) Uani 1 1 d . . . . .
C00F C 0.3854(2) 0.64410(19) 0.34609(14) 0.0136(3) Uani 1 1 d . . . . .
C00G C 0.5441(2) 0.55496(18) 0.31223(13) 0.0120(3) Uani 1 1 d . . . . .
C00H C 0.5445(2) 0.78149(19) 0.52217(13) 0.0143(3) Uani 1 1 d . . . . .
C00I C 0.6700(2) 0.34959(19) 0.02041(14) 0.0136(3) Uani 1 1 d . . . . .
C00J C 0.5433(2) 0.44304(18) 0.20093(13) 0.0120(3) Uani 1 1 d . . . . .
C00K C 0.7025(2) 0.6916(2) 0.48960(14) 0.0136(3) Uani 1 1 d . . . . .
C00L C 0.3941(2) 0.22484(19) 0.05933(14) 0.0136(3) Uani 1 1 d . . . . .
C00M C 0.6769(2) 0.45073(19) 0.12515(14) 0.0133(3) Uani 1 1 d . . . . .
C00N C 0.4022(2) 0.32599(19) 0.16393(13) 0.0126(3) Uani 1 1 d . . . . .
C00O C 1.1124(2) 1.1012(2) 0.68447(15) 0.0174(3) Uani 1 1 d . . . . .
H00A H 1.075656 1.014321 0.619388 0.026 Uiso 1 1 calc R U . . .
H00B H 1.250652 1.105558 0.697779 0.026 Uiso 1 1 calc R U . . .
H00C H 1.068274 1.202187 0.671057 0.026 Uiso 1 1 calc R U . . .
C00P C 0.3849(2) 0.7527(2) 0.44747(14) 0.0157(3) Uani 1 1 d . . . . .
C00Q C 1.1117(2) 0.8801(2) 0.80192(16) 0.0189(4) Uani 1 1 d . . . . .
H00D H 1.063490 0.839054 0.861549 0.028 Uiso 1 1 calc R U . . .
H00E H 1.249761 0.893319 0.813572 0.028 Uiso 1 1 calc R U . . .
H00F H 1.078740 0.804996 0.730146 0.028 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
S001 O00A 1.5270(12) . ?
S001 C00O 1.7794(17) . ?
S001 C00Q 1.7838(17) . ?
F002 C00N 1.3404(18) . ?
F003 C00M 1.3443(19) . ?
F004 C00L 1.3473(19) . ?
F005 C00E 1.3422(19) . ?
F006 C00F 1.3411(19) . ?
F007 C00I 1.3470(19) . ?
F008 C00P 1.3444(19) . ?
F009 C00K 1.3473(19) . ?
O1 H1 0.8400 . ?
O1 C00D 1.344(2) . ?
O2 H2 0.8400 . ?
O2 C00H 1.342(2) . ?
C00D C00I 1.394(2) . ?
C00D C00L 1.395(2) . ?
C00E C00G 1.393(2) . ?
C00E C00K 1.381(2) . ?
C00F C00G 1.393(2) . ?
C00F C00P 1.376(2) . ?
C00G C00J 1.482(2) . ?
C00H C00K 1.390(2) . ?
C00H C00P 1.394(2) . ?
C00I C00M 1.378(2) . ?
C00J C00M 1.393(2) . ?
C00J C00N 1.394(2) . ?
C00L C00N 1.376(2) . ?
C00O H00A 0.9800 . ?
C00O H00B 0.9800 . ?
C00O H00C 0.9800 . ?
C00Q H00D 0.9800 . ?
C00Q H00E 0.9800 . ?
C00Q H00F 0.9800 . ?

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
O00A S001 C00O 105.22(8) . . ?
O00A S001 C00Q 106.58(7) . . ?
C00O S001 C00Q 97.88(9) . . ?
C00D O1 H1 109.5 . . ?
C00H O2 H2 109.5 . . ?
O1 C00D C00I 124.71(15) . . ?
O1 C00D C00L 119.10(15) . . ?
C00I C00D C00L 116.16(15) . . ?
F005 C00E C00G 119.73(14) . . ?
F005 C00E C00K 118.00(14) . . ?
C00K C00E C00G 122.27(15) . . ?
F006 C00F C00G 119.64(14) . . ?
F006 C00F C00P 118.08(15) . . ?
C00P C00F C00G 122.27(15) . . ?
C00E C00G C00F 115.66(15) . . ?
C00E C00G C00J 123.12(15) . . ?
C00F C00G C00J 121.20(15) . . ?
O2 C00H C00K 125.28(15) . . ?
O2 C00H C00P 118.48(15) . . ?
C00K C00H C00P 116.23(15) . . ?
F007 C00I C00D 118.97(14) . . ?
F007 C00I C00M 119.21(15) . . ?
C00M C00I C00D 121.81(15) . . ?
C00M C00J C00G 122.97(15) . . ?
C00M C00J C00N 115.62(15) . . ?
C00N C00J C00G 121.37(15) . . ?
F009 C00K C00E 119.48(14) . . ?
F009 C00K C00H 118.79(14) . . ?
C00E C00K C00H 121.70(15) . . ?
F004 C00L C00D 118.85(14) . . ?
F004 C00L C00N 119.46(15) . . ?
C00N C00L C00D 121.68(15) . . ?
F003 C00M C00I 118.06(15) . . ?
F003 C00M C00J 119.63(14) . . ?
C00I C00M C00J 122.28(15) . . ?
F002 C00N C00J 119.21(14) . . ?
F002 C00N C00L 118.35(15) . . ?
C00L C00N C00J 122.44(15) . . ?
S001 C00O H00A 109.5 . . ?
S001 C00O H00B 109.5 . . ?
S001 C00O H00C 109.5 . . ?
H00A C00O H00B 109.5 . . ?
H00A C00O H00C 109.5 . . ?
H00B C00O H00C 109.5 . . ?
F008 C00P C00F 119.28(15) . . ?
F008 C00P C00H 118.86(15) . . ?
C00F C00P C00H 121.83(15) . . ?
S001 C00Q H00D 109.5 . . ?
S001 C00Q H00E 109.5 . . ?
S001 C00Q H00F 109.5 . . ?
H00D C00Q H00E 109.5 . . ?
H00D C00Q H00F 109.5 . . ?
H00E C00Q H00F 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
F004 C00L C00N F002 -0.1(2) . . . . ?
F004 C00L C00N C00J 179.57(14) . . . . ?
F005 C00E C00G C00F 179.23(14) . . . . ?
F005 C00E C00G C00J -2.2(2) . . . . ?
F005 C00E C00K F009 1.8(2) . . . . ?
F005 C00E C00K C00H -179.94(14) . . . . ?
F006 C00F C00G C00E 179.57(14) . . . . ?
F006 C00F C00G C00J 1.0(2) . . . . ?
F006 C00F C00P F008 0.4(2) . . . . ?
F006 C00F C00P C00H -177.99(15) . . . . ?
F007 C00I C00M F003 1.3(2) . . . . ?
F007 C00I C00M C00J 179.42(14) . . . . ?
O1 C00D C00I F007 -1.3(2) . . . . ?
O1 C00D C00I C00M 177.94(15) . . . . ?
O1 C00D C00L F004 2.4(2) . . . . ?
O1 C00D C00L C00N -178.24(15) . . . . ?
O2 C00H C00K F009 -1.2(3) . . . . ?
O2 C00H C00K C00E -179.48(16) . . . . ?
O2 C00H C00P F008 0.2(2) . . . . ?
O2 C00H C00P C00F 178.64(16) . . . . ?
C00D C00I C00M F003 -177.95(15) . . . . ?
C00D C00I C00M C00J 0.2(3) . . . . ?
C00D C00L C00N F002 -179.46(14) . . . . ?
C00D C00L C00N C00J 0.2(3) . . . . ?
C00E C00G C00J C00M -54.1(2) . . . . ?
C00E C00G C00J C00N 128.37(17) . . . . ?
C00F C00G C00J C00M 124.34(18) . . . . ?
C00F C00G C00J C00N -53.2(2) . . . . ?
C00G C00E C00K F009 -177.25(14) . . . . ?
C00G C00E C00K C00H 1.0(3) . . . . ?
C00G C00F C00P F008 179.13(15) . . . . ?
C00G C00F C00P C00H 0.7(3) . . . . ?
C00G C00J C00M F003 0.6(2) . . . . ?
C00G C00J C00M C00I -177.50(15) . . . . ?
C00G C00J C00N F002 -3.0(2) . . . . ?
C00G C00J C00N C00L 177.35(15) . . . . ?
C00I C00D C00L F004 -179.28(14) . . . . ?
C00I C00D C00L C00N 0.0(2) . . . . ?
C00K C00E C00G C00F -1.7(2) . . . . ?
C00K C00E C00G C00J 176.85(15) . . . . ?
C00K C00H C00P F008 -179.89(15) . . . . ?
C00K C00H C00P C00F -1.5(3) . . . . ?
C00L C00D C00I F007 -179.50(14) . . . . ?
C00L C00D C00I C00M -0.2(2) . . . . ?
C00M C00J C00N F002 179.38(14) . . . . ?
C00M C00J C00N C00L -0.3(2) . . . . ?
C00N C00J C00M F003 178.20(14) . . . . ?
C00N C00J C00M C00I 0.1(2) . . . . ?
C00P C00F C00G C00E 0.9(2) . . . . ?
C00P C00F C00G C00J -177.72(15) . . . . ?
C00P C00H C00K F009 178.89(14) . . . . ?
C00P C00H C00K C00E 0.7(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 2.505
_oxdiff_exptl_absorpt_empirical_full_min 0.715
