# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_hy-1004_auto_sq
_database_code_depnum_ccdc_archive 'CCDC 2239887'
loop_
_audit_author_name
_audit_author_address
'Yi Han'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2023-04-12 deposited with the CCDC.	2023-06-27 downloaded from the CCDC.
;
_audit_creation_date             2023-04-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H20 F12 S2'
_chemical_formula_sum            'C40 H20 F12 S2'
_chemical_formula_weight         792.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   9.6287(8)
_cell_length_b                   13.8939(8)
_cell_length_c                   16.745(3)
_cell_angle_alpha                87.821(12)
_cell_angle_beta                 76.267(15)
_cell_angle_gamma                80.835(6)
_cell_volume                     2148.3(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8166
_cell_measurement_temperature    298.05(10)
_cell_measurement_theta_max      29.5040
_cell_measurement_theta_min      2.2770
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.959
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26361
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.460
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  76.00   0.50    3.00    --    3.47  38.00 -60.00  170
  2  ω    -16.00  36.00   0.50    3.00    --    3.47 -99.00-180.00  104
  3  ω    -71.00  12.00   0.50    3.00    --    3.47 -19.00 120.00  166
  4  ω    -27.00  14.00   0.50    3.00    --    3.47 -38.00   0.00   82
  5  ω    -73.00  -4.00   0.50    3.00    --   -6.91 -77.00  90.00  138
  6  ω    -11.00  26.00   0.50    3.00    --   -6.91 -99.00  90.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6391
_reflns_number_total             9286
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         9286
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0676P)²+0.1055P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1322
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F3A) = Uanis(F1A)
3. Others
 Sof(F5A)=Sof(F4A)=Sof(F6A)=1-FVAR(1)
 Sof(F6)=Sof(F4)=Sof(F5)=FVAR(1)
 Sof(F7A)=Sof(F9A)=Sof(F8A)=1-FVAR(2)
 Sof(F8)=Sof(F7)=Sof(F9)=FVAR(2)
 Sof(F3A)=Sof(F1A)=Sof(F2A)=1-FVAR(3)
 Sof(F2)=Sof(F1)=Sof(F3)=FVAR(3)
 Sof(F11A)=Sof(F10A)=Sof(F12A)=1-FVAR(4)
 Sof(F10)=Sof(F12)=Sof(F11)=FVAR(4)
4.a Aromatic/amide H refined with riding coordinates:
 C26(H26), C22(H22), C16(H16), C30(H30), C21(H21), C29(H29), C3(H3), C27(H27),
 C36(H36), C46(H46), C15(H15), C50(H50), C40(H40), C47(H47), C7(H7), C4(H4),
 C49(H49), C37(H37), C6(H6), C39(H39)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.23273(5) 0.41725(3) 0.39242(3) 0.05049(14) Uani 1 1 d . . . . .
S2 S 0.18549(5) 0.86257(3) 0.44094(3) 0.05640(15) Uani 1 1 d . . . . .
C25 C 0.25196(16) 0.41566(11) 0.56862(11) 0.0404(4) Uani 1 1 d . . . . .
C2 C 0.32865(19) 0.85167(12) 0.26584(12) 0.0473(4) Uani 1 1 d . . . . .
C18 C 0.22951(15) 0.57728(11) 0.49494(10) 0.0380(4) Uani 1 1 d . . . . .
C26 C 0.38393(17) 0.35711(12) 0.56495(12) 0.0483(4) Uani 1 1 d . . . . .
H26 H 0.466435 0.385554 0.561024 0.058 Uiso 1 1 calc R U . . .
C19 C 0.25024(15) 0.53579(10) 0.41287(11) 0.0377(4) Uani 1 1 d . . . . .
C24 C 0.23986(15) 0.52442(11) 0.56421(11) 0.0406(4) Uani 1 1 d . . . . .
C13 C 0.22980(16) 0.73817(10) 0.42130(11) 0.0393(4) Uani 1 1 d . . . . .
C1 C 0.35155(17) 0.74255(11) 0.27127(11) 0.0428(4) Uani 1 1 d . . . . .
C45 C 0.44589(18) 0.69556(11) 0.19465(11) 0.0445(4) Uani 1 1 d . . . . .
C17 C 0.19818(16) 0.68534(11) 0.49347(11) 0.0404(4) Uani 1 1 d . . . . .
C12 C 0.29237(16) 0.69374(10) 0.33999(11) 0.0386(4) Uani 1 1 d . . . . .
C22 C 0.28424(17) 0.53234(11) 0.26891(11) 0.0431(4) Uani 1 1 d . . . . .
H22 H 0.301019 0.556129 0.215369 0.052 Uiso 1 1 calc R U . . .
C35 C 0.24278(17) 0.56973(12) 0.64286(11) 0.0449(4) Uani 1 1 d . . . . .
C23 C 0.28020(15) 0.58888(10) 0.34054(11) 0.0384(4) Uani 1 1 d . . . . .
C16 C 0.12952(19) 0.74744(12) 0.56420(12) 0.0526(4) Uani 1 1 d . . . . .
H16 H 0.097248 0.724824 0.617311 0.063 Uiso 1 1 calc R U . . .
C30 C 0.12982(18) 0.37122(13) 0.57812(13) 0.0552(5) Uani 1 1 d . . . . .
H30 H 0.039891 0.409588 0.582558 0.066 Uiso 1 1 calc R U . . .
C21 C 0.2604(2) 0.44026(12) 0.29010(13) 0.0535(5) Uani 1 1 d . . . . .
H21 H 0.259221 0.393725 0.251877 0.064 Uiso 1 1 calc R U . . .
C29 C 0.13957(19) 0.27105(13) 0.58108(15) 0.0606(5) Uani 1 1 d . . . . .
H29 H 0.056676 0.242343 0.587572 0.073 Uiso 1 1 calc R U . . .
C3 C 0.1965(2) 0.90223(13) 0.25745(14) 0.0604(5) Uani 1 1 d . . . . .
H3 H 0.120967 0.868302 0.256846 0.072 Uiso 1 1 calc R U . . .
C28 C 0.2721(2) 0.21379(13) 0.57441(14) 0.0560(5) Uani 1 1 d . . . . .
F8 F 0.4105(14) 0.0598(9) 0.5607(13) 0.144(6) Uani 0.47(2) 1 d . . P A 1
C27 C 0.39401(19) 0.25673(13) 0.56707(14) 0.0595(5) Uani 1 1 d . . . . .
H27 H 0.483446 0.218024 0.563536 0.071 Uiso 1 1 calc R U . . .
C48 C 0.6286(2) 0.61469(15) 0.05024(14) 0.0638(5) Uani 1 1 d . . . . .
C36 C 0.1332(2) 0.56501(14) 0.71340(13) 0.0566(5) Uani 1 1 d . . . . .
H36 H 0.061256 0.527619 0.713288 0.068 Uiso 1 1 calc R U . . .
C46 C 0.5626(2) 0.62346(13) 0.19726(12) 0.0553(5) Uani 1 1 d . . . . .
H46 H 0.579913 0.601952 0.247796 0.066 Uiso 1 1 calc R U . . .
C15 C 0.1188(2) 0.84274(14) 0.54240(14) 0.0663(6) Uani 1 1 d . . . . .
H15 H 0.078323 0.893044 0.579887 0.080 Uiso 1 1 calc R U . . .
C50 C 0.4255(2) 0.72738(14) 0.11778(13) 0.0610(5) Uani 1 1 d . . . . .
H50 H 0.349969 0.777125 0.114519 0.073 Uiso 1 1 calc R U . . .
C40 C 0.3549(2) 0.61933(15) 0.64747(14) 0.0613(5) Uani 1 1 d . . . . .
H40 H 0.432353 0.620039 0.602163 0.074 Uiso 1 1 calc R U . . .
C47 C 0.6530(2) 0.58342(15) 0.12587(14) 0.0653(5) Uani 1 1 d . . . . .
H47 H 0.730786 0.535204 0.128530 0.078 Uiso 1 1 calc R U . . .
C7 C 0.4406(2) 0.90313(13) 0.26446(15) 0.0649(6) Uani 1 1 d . . . . .
H7 H 0.531061 0.869975 0.267459 0.078 Uiso 1 1 calc R U . . .
C4 C 0.1763(3) 1.00259(15) 0.24999(16) 0.0756(7) Uani 1 1 d . . . . .
H4 H 0.087688 1.035938 0.243835 0.091 Uiso 1 1 calc R U . . .
C49 C 0.5149(3) 0.68657(16) 0.04658(14) 0.0692(6) Uani 1 1 d . . . . .
H49 H 0.498220 0.707795 -0.004142 0.083 Uiso 1 1 calc R U . . .
C37 C 0.1301(2) 0.61501(17) 0.78321(14) 0.0698(6) Uani 1 1 d . . . . .
H37 H 0.054032 0.613388 0.829144 0.084 Uiso 1 1 calc R U . . .
C5 C 0.2868(3) 1.05279(14) 0.25168(16) 0.0782(7) Uani 1 1 d . . . . .
C38 C 0.2390(3) 0.66753(17) 0.78558(15) 0.0718(6) Uani 1 1 d . . . . .
C51 C 0.7265(4) 0.5704(2) -0.0276(2) 0.0944(9) Uani 1 1 d . . . . .
F10 F 0.8630(6) 0.5427(11) -0.0215(5) 0.134(4) Uani 0.546(19) 1 d . . P B 1
F7 F 0.228(3) 0.0721(5) 0.6500(8) 0.152(5) Uani 0.47(2) 1 d . . P A 1
C31 C 0.2807(3) 0.10469(17) 0.5753(2) 0.0855(8) Uani 1 1 d . . . . .
C6 C 0.4188(3) 1.00390(15) 0.25863(18) 0.0843(8) Uani 1 1 d . . . . .
H6 H 0.493753 1.038358 0.259430 0.101 Uiso 1 1 calc R U . . .
C39 C 0.3531(2) 0.66741(18) 0.71801(16) 0.0751(6) Uani 1 1 d . . . . .
H39 H 0.429371 0.700019 0.720137 0.090 Uiso 1 1 calc R U . . .
F12 F 0.7395(15) 0.6288(7) -0.0910(5) 0.152(6) Uani 0.546(19) 1 d . . P B 1
F9 F 0.218(2) 0.0755(7) 0.5283(13) 0.148(6) Uani 0.47(2) 1 d . . P A 1
F2 F 0.1368(7) 1.2043(3) 0.2502(7) 0.157(4) Uani 0.641(17) 1 d . . P C 1
F1 F 0.3487(12) 1.1894(5) 0.1774(6) 0.183(4) Uani 0.641(17) 1 d . . P C 1
F11 F 0.6849(11) 0.4904(8) -0.0468(7) 0.143(5) Uani 0.546(19) 1 d . . P B 1
C41 C 0.2331(5) 0.7246(3) 0.8600(3) 0.1149(11) Uani 1 1 d . . . . .
C8 C 0.2642(5) 1.1627(2) 0.2465(3) 0.1227(14) Uani 1 1 d . . . . .
F3 F 0.315(2) 1.2030(2) 0.3052(7) 0.212(7) Uani 0.641(17) 1 d . . P C 1
F6 F 0.153(2) 0.6915(12) 0.9264(4) 0.192(7) Uani 0.60(3) 1 d . . P D 1
F4 F 0.179(3) 0.8137(7) 0.8531(10) 0.221(10) Uani 0.60(3) 1 d . . P D 1
F5 F 0.3546(9) 0.7223(18) 0.8778(8) 0.196(8) Uani 0.60(3) 1 d . . P D 1
F5A F 0.277(5) 0.6739(13) 0.9168(17) 0.244(16) Uani 0.40(3) 1 d . . P D 2
F4A F 0.314(3) 0.7948(18) 0.8437(10) 0.181(11) Uani 0.40(3) 1 d . . P D 2
F6A F 0.1080(15) 0.774(2) 0.8908(16) 0.197(15) Uani 0.40(3) 1 d . . P D 2
F7A F 0.294(3) 0.0713(8) 0.4967(8) 0.184(6) Uani 0.53(2) 1 d . . P A 2
F9A F 0.3901(15) 0.0575(7) 0.5972(12) 0.136(5) Uani 0.53(2) 1 d . . P A 2
F8A F 0.1615(9) 0.0742(4) 0.6173(13) 0.145(5) Uani 0.53(2) 1 d . . P A 2
F3A F 0.1993(15) 1.2019(5) 0.3138(10) 0.155(6) Uani 0.359(17) 1 d . . P C 2
F1A F 0.3717(13) 1.2024(6) 0.2200(11) 0.155(6) Uani 0.359(17) 1 d . . P C 2
F2A F 0.175(3) 1.1905(8) 0.1929(16) 0.242(12) Uani 0.359(17) 1 d . . P C 2
F11A F 0.6554(10) 0.561(2) -0.0827(7) 0.182(7) Uani 0.454(19) 1 d . . P B 2
F10A F 0.800(3) 0.4902(12) -0.0179(6) 0.206(10) Uani 0.454(19) 1 d . . P B 2
F12A F 0.806(2) 0.6275(11) -0.0639(11) 0.194(9) Uani 0.454(19) 1 d . . P B 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 C19 1.7369(15) . ?
S1 C21 1.696(2) . ?
S2 C13 1.7376(14) . ?
S2 C15 1.696(2) . ?
C25 C26 1.385(2) . ?
C25 C24 1.497(2) . ?
C25 C30 1.387(2) . ?
C2 C1 1.499(2) . ?
C2 C3 1.387(3) . ?
C2 C7 1.380(3) . ?
C18 C19 1.468(2) . ?
C18 C24 1.364(2) . ?
C18 C17 1.484(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.382(2) . ?
C19 C23 1.388(2) . ?
C24 C35 1.489(2) . ?
C13 C17 1.386(2) . ?
C13 C12 1.468(2) . ?
C1 C45 1.490(2) . ?
C1 C12 1.364(2) . ?
C45 C46 1.389(2) . ?
C45 C50 1.393(3) . ?
C17 C16 1.452(2) . ?
C12 C23 1.480(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.448(2) . ?
C22 C21 1.355(2) . ?
C35 C36 1.392(3) . ?
C35 C40 1.388(2) . ?
C16 H16 0.9300 . ?
C16 C15 1.355(3) . ?
C30 H30 0.9300 . ?
C30 C29 1.380(2) . ?
C21 H21 0.9300 . ?
C29 H29 0.9300 . ?
C29 C28 1.375(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(3) . ?
C28 C27 1.378(3) . ?
C28 C31 1.505(3) . ?
F8 C31 1.276(12) . ?
C27 H27 0.9300 . ?
C48 C47 1.384(3) . ?
C48 C49 1.371(3) . ?
C48 C51 1.503(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.374(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.378(3) . ?
C15 H15 0.9300 . ?
C50 H50 0.9300 . ?
C50 C49 1.376(3) . ?
C40 H40 0.9300 . ?
C40 C39 1.374(3) . ?
C47 H47 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.385(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.369(3) . ?
C49 H49 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.378(3) . ?
C5 C6 1.371(4) . ?
C5 C8 1.510(3) . ?
C38 C39 1.378(3) . ?
C38 C41 1.487(4) . ?
C51 F10 1.336(7) . ?
C51 F12 1.305(8) . ?
C51 F11 1.316(6) . ?
C51 F11A 1.294(9) . ?
C51 F10A 1.250(9) . ?
C51 F12A 1.233(12) . ?
F7 C31 1.327(9) . ?
C31 F9 1.217(10) . ?
C31 F7A 1.383(11) . ?
C31 F9A 1.272(10) . ?
C31 F8A 1.319(8) . ?
C6 H6 0.9300 . ?
C39 H39 0.9300 . ?
F2 C8 1.258(8) . ?
F1 C8 1.325(8) . ?
C41 F6 1.309(9) . ?
C41 F4 1.277(9) . ?
C41 F5 1.271(8) . ?
C41 F5A 1.275(14) . ?
C41 F4A 1.325(12) . ?
C41 F6A 1.286(12) . ?
C8 F3 1.367(8) . ?
C8 F3A 1.250(12) . ?
C8 F1A 1.233(11) . ?
C8 F2A 1.391(17) . ?

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
C21 S1 C19 91.69(8) . . ?
C15 S2 C13 91.64(9) . . ?
C26 C25 C24 121.18(14) . . ?
C26 C25 C30 118.37(14) . . ?
C30 C25 C24 120.43(13) . . ?
C3 C2 C1 120.35(16) . . ?
C7 C2 C1 120.73(16) . . ?
C7 C2 C3 118.82(16) . . ?
C19 C18 C17 111.47(14) . . ?
C24 C18 C19 124.98(14) . . ?
C24 C18 C17 123.54(15) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.53(15) . . ?
C27 C26 H26 119.7 . . ?
C18 C19 S1 125.54(13) . . ?
C23 C19 S1 110.71(12) . . ?
C23 C19 C18 123.69(14) . . ?
C18 C24 C25 123.73(15) . . ?
C18 C24 C35 122.94(15) . . ?
C35 C24 C25 113.32(15) . . ?
C17 C13 S2 110.70(12) . . ?
C17 C13 C12 123.93(13) . . ?
C12 C13 S2 125.37(13) . . ?
C45 C1 C2 112.51(14) . . ?
C12 C1 C2 122.54(14) . . ?
C12 C1 C45 124.94(14) . . ?
C46 C45 C1 121.20(16) . . ?
C46 C45 C50 117.90(17) . . ?
C50 C45 C1 120.76(15) . . ?
C13 C17 C18 122.08(14) . . ?
C13 C17 C16 112.37(14) . . ?
C16 C17 C18 125.53(16) . . ?
C13 C12 C23 111.68(14) . . ?
C1 C12 C13 124.84(14) . . ?
C1 C12 C23 123.46(14) . . ?
C23 C22 H22 124.4 . . ?
C21 C22 H22 124.4 . . ?
C21 C22 C23 111.14(17) . . ?
C36 C35 C24 121.45(16) . . ?
C40 C35 C24 120.58(16) . . ?
C40 C35 C36 117.97(17) . . ?
C19 C23 C12 122.33(14) . . ?
C19 C23 C22 112.28(14) . . ?
C22 C23 C12 125.16(15) . . ?
C17 C16 H16 124.6 . . ?
C15 C16 C17 110.87(17) . . ?
C15 C16 H16 124.6 . . ?
C25 C30 H30 119.5 . . ?
C29 C30 C25 121.09(15) . . ?
C29 C30 H30 119.5 . . ?
S1 C21 H21 122.9 . . ?
C22 C21 S1 114.15(14) . . ?
C22 C21 H21 122.9 . . ?
C30 C29 H29 120.1 . . ?
C28 C29 C30 119.84(16) . . ?
C28 C29 H29 120.1 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(2) . . ?
C4 C3 H3 119.7 . . ?
C29 C28 C27 119.85(16) . . ?
C29 C28 C31 118.91(17) . . ?
C27 C28 C31 121.24(17) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.26(15) . . ?
C28 C27 H27 119.9 . . ?
C47 C48 C51 120.3(2) . . ?
C49 C48 C47 119.68(19) . . ?
C49 C48 C51 120.0(2) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.73(19) . . ?
C37 C36 H36 119.6 . . ?
C45 C46 H46 119.6 . . ?
C47 C46 C45 120.79(19) . . ?
C47 C46 H46 119.6 . . ?
S2 C15 H15 122.8 . . ?
C16 C15 S2 114.32(14) . . ?
C16 C15 H15 122.8 . . ?
C45 C50 H50 119.4 . . ?
C49 C50 C45 121.21(18) . . ?
C49 C50 H50 119.4 . . ?
C35 C40 H40 119.5 . . ?
C39 C40 C35 120.96(19) . . ?
C39 C40 H40 119.5 . . ?
C48 C47 H47 119.9 . . ?
C46 C47 C48 120.25(18) . . ?
C46 C47 H47 119.9 . . ?
C2 C7 H7 119.8 . . ?
C2 C7 C6 120.4(2) . . ?
C6 C7 H7 119.8 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(2) . . ?
C5 C4 H4 120.1 . . ?
C48 C49 C50 120.1(2) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.4(2) . . ?
C38 C37 H37 119.8 . . ?
C4 C5 C6 120.38(19) . . ?
C4 C5 C8 120.2(3) . . ?
C6 C5 C8 119.4(3) . . ?
C37 C38 C41 120.5(3) . . ?
C39 C38 C37 119.4(2) . . ?
C39 C38 C41 120.1(3) . . ?
F10 C51 C48 113.1(4) . . ?
F12 C51 C48 114.8(4) . . ?
F12 C51 F10 103.4(6) . . ?
F12 C51 F11 109.0(7) . . ?
F11 C51 C48 111.1(4) . . ?
F11 C51 F10 104.8(5) . . ?
F11A C51 C48 111.7(5) . . ?
F10A C51 C48 114.3(5) . . ?
F10A C51 F11A 108.9(8) . . ?
F12A C51 C48 111.2(6) . . ?
F12A C51 F11A 99.6(8) . . ?
F12A C51 F10A 110.1(10) . . ?
F8 C31 C28 113.0(7) . . ?
F8 C31 F7 101.1(8) . . ?
F7 C31 C28 111.5(5) . . ?
F9 C31 C28 113.2(5) . . ?
F9 C31 F8 109.2(9) . . ?
F9 C31 F7 108.2(8) . . ?
F7A C31 C28 109.9(6) . . ?
F9A C31 C28 115.1(5) . . ?
F9A C31 F7A 104.2(8) . . ?
F9A C31 F8A 110.0(7) . . ?
F8A C31 C28 113.7(4) . . ?
F8A C31 F7A 102.9(7) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 C7 120.0(2) . . ?
C5 C6 H6 120.0 . . ?
C40 C39 C38 120.3(2) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
F6 C41 C38 112.3(5) . . ?
F4 C41 C38 111.4(6) . . ?
F4 C41 F6 106.3(8) . . ?
F5 C41 C38 114.3(5) . . ?
F5 C41 F6 103.7(7) . . ?
F5 C41 F4 108.3(9) . . ?
F5A C41 C38 113.9(9) . . ?
F5A C41 F4A 105.4(11) . . ?
F5A C41 F6A 108.8(15) . . ?
F4A C41 C38 112.4(6) . . ?
F6A C41 C38 114.1(7) . . ?
F6A C41 F4A 101.2(10) . . ?
F2 C8 C5 116.6(4) . . ?
F2 C8 F1 108.5(6) . . ?
F2 C8 F3 108.0(6) . . ?
F1 C8 C5 109.0(5) . . ?
F1 C8 F3 102.3(6) . . ?
F3 C8 C5 111.5(4) . . ?
F3A C8 C5 112.4(6) . . ?
F3A C8 F2A 105.9(11) . . ?
F1A C8 C5 117.6(6) . . ?
F1A C8 F3A 107.1(7) . . ?
F1A C8 F2A 105.2(13) . . ?
F2A C8 C5 107.9(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
S1 C19 C23 C12 176.47(11) . . . . ?
S1 C19 C23 C22 1.74(16) . . . . ?
S2 C13 C17 C18 -178.06(11) . . . . ?
S2 C13 C17 C16 3.41(17) . . . . ?
S2 C13 C12 C1 14.1(2) . . . . ?
S2 C13 C12 C23 -164.39(11) . . . . ?
C25 C26 C27 C28 -1.2(3) . . . . ?
C25 C24 C35 C36 -64.9(2) . . . . ?
C25 C24 C35 C40 115.98(18) . . . . ?
C25 C30 C29 C28 -0.1(3) . . . . ?
C2 C1 C45 C46 130.62(18) . . . . ?
C2 C1 C45 C50 -45.0(2) . . . . ?
C2 C1 C12 C13 -14.8(3) . . . . ?
C2 C1 C12 C23 163.43(15) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
C2 C7 C6 C5 -2.0(4) . . . . ?
C18 C19 C23 C12 -0.7(2) . . . . ?
C18 C19 C23 C22 -175.45(13) . . . . ?
C18 C24 C35 C36 116.10(19) . . . . ?
C18 C24 C35 C40 -63.0(2) . . . . ?
C18 C17 C16 C15 178.97(17) . . . . ?
C26 C25 C24 C18 101.2(2) . . . . ?
C26 C25 C24 C35 -77.7(2) . . . . ?
C26 C25 C30 C29 -2.2(3) . . . . ?
C19 S1 C21 C22 0.78(14) . . . . ?
C19 C18 C24 C25 -9.6(2) . . . . ?
C19 C18 C24 C35 169.32(14) . . . . ?
C19 C18 C17 C13 -18.5(2) . . . . ?
C19 C18 C17 C16 159.80(15) . . . . ?
C24 C25 C26 C27 -178.41(18) . . . . ?
C24 C25 C30 C29 179.05(19) . . . . ?
C24 C18 C19 S1 22.4(2) . . . . ?
C24 C18 C19 C23 -160.87(14) . . . . ?
C24 C18 C17 C13 160.41(15) . . . . ?
C24 C18 C17 C16 -21.3(2) . . . . ?
C24 C35 C36 C37 -173.70(18) . . . . ?
C24 C35 C40 C39 175.2(2) . . . . ?
C13 S2 C15 C16 1.21(18) . . . . ?
C13 C17 C16 C15 -2.6(2) . . . . ?
C13 C12 C23 C19 -16.2(2) . . . . ?
C13 C12 C23 C22 157.80(14) . . . . ?
C1 C2 C3 C4 -178.1(2) . . . . ?
C1 C2 C7 C6 179.4(2) . . . . ?
C1 C45 C46 C47 -177.14(17) . . . . ?
C1 C45 C50 C49 177.89(18) . . . . ?
C1 C12 C23 C19 165.29(15) . . . . ?
C1 C12 C23 C22 -20.7(2) . . . . ?
C45 C1 C12 C13 164.40(15) . . . . ?
C45 C1 C12 C23 -17.3(2) . . . . ?
C45 C46 C47 C48 0.0(3) . . . . ?
C45 C50 C49 C48 -1.4(3) . . . . ?
C17 C18 C19 S1 -158.72(11) . . . . ?
C17 C18 C19 C23 18.0(2) . . . . ?
C17 C18 C24 C25 171.63(13) . . . . ?
C17 C18 C24 C35 -9.5(2) . . . . ?
C17 C13 C12 C1 -165.83(16) . . . . ?
C17 C13 C12 C23 15.7(2) . . . . ?
C17 C16 C15 S2 0.5(2) . . . . ?
C12 C13 C17 C18 1.8(2) . . . . ?
C12 C13 C17 C16 -176.67(14) . . . . ?
C12 C1 C45 C46 -48.7(2) . . . . ?
C12 C1 C45 C50 135.71(19) . . . . ?
C35 C36 C37 C38 -2.7(3) . . . . ?
C35 C40 C39 C38 -0.3(4) . . . . ?
C23 C22 C21 S1 0.08(19) . . . . ?
C30 C25 C26 C27 2.8(3) . . . . ?
C30 C25 C24 C18 -80.0(2) . . . . ?
C30 C25 C24 C35 101.01(19) . . . . ?
C30 C29 C28 C27 1.8(3) . . . . ?
C30 C29 C28 C31 -178.2(2) . . . . ?
C21 S1 C19 C18 175.69(14) . . . . ?
C21 S1 C19 C23 -1.44(12) . . . . ?
C21 C22 C23 C19 -1.19(19) . . . . ?
C21 C22 C23 C12 -175.74(15) . . . . ?
C29 C28 C27 C26 -1.1(3) . . . . ?
C29 C28 C31 F8 173.6(11) . . . . ?
C29 C28 C31 F7 -73.3(13) . . . . ?
C29 C28 C31 F9 48.9(13) . . . . ?
C29 C28 C31 F7A 86.0(11) . . . . ?
C29 C28 C31 F9A -156.8(10) . . . . ?
C29 C28 C31 F8A -28.7(11) . . . . ?
C3 C2 C1 C45 106.7(2) . . . . ?
C3 C2 C1 C12 -73.9(2) . . . . ?
C3 C2 C7 C6 3.0(3) . . . . ?
C3 C4 C5 C6 1.7(4) . . . . ?
C3 C4 C5 C8 -177.9(3) . . . . ?
C27 C28 C31 F8 -6.4(11) . . . . ?
C27 C28 C31 F7 106.7(13) . . . . ?
C27 C28 C31 F9 -131.1(13) . . . . ?
C27 C28 C31 F7A -94.0(11) . . . . ?
C27 C28 C31 F9A 23.2(11) . . . . ?
C27 C28 C31 F8A 151.3(11) . . . . ?
C36 C35 C40 C39 -4.0(3) . . . . ?
C36 C37 C38 C39 -1.7(3) . . . . ?
C36 C37 C38 C41 177.7(3) . . . . ?
C46 C45 C50 C49 2.1(3) . . . . ?
C15 S2 C13 C17 -2.65(14) . . . . ?
C15 S2 C13 C12 177.44(15) . . . . ?
C50 C45 C46 C47 -1.4(3) . . . . ?
C40 C35 C36 C37 5.4(3) . . . . ?
C47 C48 C49 C50 0.0(3) . . . . ?
C47 C48 C51 F10 -31.9(8) . . . . ?
C47 C48 C51 F12 -150.2(9) . . . . ?
C47 C48 C51 F11 85.6(9) . . . . ?
C47 C48 C51 F11A 142.6(14) . . . . ?
C47 C48 C51 F10A 18.4(18) . . . . ?
C47 C48 C51 F12A -107.0(15) . . . . ?
C7 C2 C1 C45 -69.6(2) . . . . ?
C7 C2 C1 C12 109.7(2) . . . . ?
C7 C2 C3 C4 -1.7(3) . . . . ?
C4 C5 C6 C7 -0.4(4) . . . . ?
C4 C5 C8 F2 7.9(9) . . . . ?
C4 C5 C8 F1 -115.3(8) . . . . ?
C4 C5 C8 F3 132.5(9) . . . . ?
C4 C5 C8 F3A 79.6(12) . . . . ?
C4 C5 C8 F1A -155.3(11) . . . . ?
C4 C5 C8 F2A -36.7(16) . . . . ?
C49 C48 C47 C46 0.8(3) . . . . ?
C49 C48 C51 F10 147.9(8) . . . . ?
C49 C48 C51 F12 29.6(10) . . . . ?
C49 C48 C51 F11 -94.6(9) . . . . ?
C49 C48 C51 F11A -37.6(14) . . . . ?
C49 C48 C51 F10A -161.8(18) . . . . ?
C49 C48 C51 F12A 72.8(15) . . . . ?
C37 C38 C39 C40 3.2(4) . . . . ?
C37 C38 C41 F6 23.6(13) . . . . ?
C37 C38 C41 F4 -95.5(16) . . . . ?
C37 C38 C41 F5 141.4(14) . . . . ?
C37 C38 C41 F5A 82(3) . . . . ?
C37 C38 C41 F4A -158.5(18) . . . . ?
C37 C38 C41 F6A -44(2) . . . . ?
C51 C48 C47 C46 -179.5(2) . . . . ?
C51 C48 C49 C50 -179.8(2) . . . . ?
C31 C28 C27 C26 178.9(2) . . . . ?
C6 C5 C8 F2 -171.7(7) . . . . ?
C6 C5 C8 F1 65.2(8) . . . . ?
C6 C5 C8 F3 -47.0(10) . . . . ?
C6 C5 C8 F3A -100.0(11) . . . . ?
C6 C5 C8 F1A 25.1(13) . . . . ?
C6 C5 C8 F2A 143.7(15) . . . . ?
C39 C38 C41 F6 -156.9(12) . . . . ?
C39 C38 C41 F4 84.0(16) . . . . ?
C39 C38 C41 F5 -39.2(15) . . . . ?
C39 C38 C41 F5A -99(3) . . . . ?
C39 C38 C41 F4A 21.0(19) . . . . ?
C39 C38 C41 F6A 135(2) . . . . ?
C41 C38 C39 C40 -176.3(3) . . . . ?
C8 C5 C6 C7 179.2(3) . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.009 0.000 0.000 498 92 ' '
2 0.376 0.861 0.638 34 0 ' '
3 0.624 0.139 0.362 35 0 ' '

_platon_squeeze_void_probe_radius 1.20
_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
;
