# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_111_sq
_database_code_depnum_ccdc_archive 'CCDC 2159117'
loop_
_audit_author_name
_audit_author_address
'S-Phenyl-S-Methyl sulfoximidoyl thianthrenium tetrafluoroborate'
;Sun Yat sen University
China
;
_audit_update_record             
;
2022-03-16 deposited with the CCDC.	2022-06-30 downloaded from the CCDC.
;
_audit_creation_date             2021-11-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C19 H16 N O S3), B F4'
_chemical_formula_sum            'C38 H32 B F4 N2 O2 S6'
_chemical_formula_weight         827.82
_chemical_absolute_configuration S
_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'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.3475(4)
_cell_length_b                   18.7873(8)
_cell_length_c                   13.0343(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.272(2)
_cell_angle_gamma                90
_cell_volume                     2022.86(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.648
_cell_measurement_theta_min      2.938
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.905
_exptl_absorpt_coefficient_mu    0.392
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0666 before and 0.0549 after correction.
The Ratio of minimum to maximum transmission is 0.9150.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             854
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            32222
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.560
_diffrn_reflns_theta_min         2.938
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.933
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                6991
_reflns_number_total             9274
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Flack x determined using 2671 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.62(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         9274
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0483P)²+0.0539P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0930
_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.a Aromatic/amide H refined with riding coordinates:
 C31(H31), C30(H30), C20(H20), C33(H33), C28(H28), C37(H37), C34(H34),
 C29(H29), C21(H21), C19(H19), C1(H1), C3(H3), C9(H9), C15(H15), C8(H8),
 C36(H36), C4(H4), C35(H35), C11(H11), C22(H22), C10(H10), C23(H23), C17(H17),
 C16(H16), C2(H2), C18(H18)
2.b Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C13(H13A,H13B,H13C)
;
_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
S5 S 0.35492(11) 0.38172(5) 0.92511(7) 0.0380(2) Uani 1 1 d . . . . .
S2 S 0.53776(11) 0.42429(5) 0.53256(7) 0.0396(2) Uani 1 1 d . . . . .
S6 S 0.35016(12) 0.28590(5) 0.76402(7) 0.0435(2) Uani 1 1 d . . . . .
S3 S 0.51096(12) 0.51434(5) 0.69426(7) 0.0424(2) Uani 1 1 d . . . . .
S4 S 0.31527(13) 0.25376(6) 1.09532(8) 0.0510(3) Uani 1 1 d . . . . .
S1 S 0.55487(15) 0.54017(6) 0.34298(9) 0.0601(3) Uani 1 1 d . . . . .
N2 N 0.4379(4) 0.31485(16) 0.8693(2) 0.0416(7) Uani 1 1 d . . . . .
N1 N 0.4506(4) 0.49454(17) 0.5790(2) 0.0415(7) Uani 1 1 d . . . . .
C26 C 0.1655(4) 0.35235(19) 0.9540(3) 0.0385(9) Uani 1 1 d . . . . .
F2 F 0.7601(4) 0.03771(15) 1.0119(2) 0.0868(9) Uani 1 1 d . . . . .
O2 O 0.2686(4) 0.33474(16) 0.6893(2) 0.0638(8) Uani 1 1 d . . . . .
F3 F 0.7288(4) 0.15063(15) 1.0633(2) 0.0846(9) Uani 1 1 d . . . . .
O1 O 0.5488(4) 0.45781(16) 0.7684(2) 0.0658(9) Uani 1 1 d . . . . .
F1 F 0.6382(3) 0.1179(2) 0.89892(19) 0.0874(10) Uani 1 1 d . . . . .
F4 F 0.5142(3) 0.08048(15) 1.0313(2) 0.0731(8) Uani 1 1 d . . . . .
C38 C 0.2127(5) 0.21826(19) 0.7887(3) 0.0407(9) Uani 1 1 d . . . . .
C6 C 0.4095(4) 0.4194(2) 0.4135(3) 0.0424(9) Uani 1 1 d . . . . .
C12 C 0.7263(5) 0.5068(2) 0.4218(3) 0.0466(10) Uani 1 1 d . . . . .
C24 C 0.4635(5) 0.3199(2) 1.1137(3) 0.0421(9) Uani 1 1 d . . . . .
C14 C 0.6818(4) 0.5699(2) 0.7021(3) 0.0422(9) Uani 1 1 d . . . . .
C27 C 0.1514(4) 0.2961(2) 1.0204(3) 0.0404(9) Uani 1 1 d . . . . .
C31 C 0.0308(5) 0.3837(2) 0.8977(3) 0.0493(10) Uani 1 1 d . . . . .
H31 H 0.042996 0.421774 0.853891 0.059 Uiso 1 1 calc R . . . .
C25 C 0.4770(4) 0.3766(2) 1.0460(3) 0.0403(9) Uani 1 1 d . . . . .
C30 C -0.1209(5) 0.3584(3) 0.9065(4) 0.0588(12) Uani 1 1 d . . . . .
H30 H -0.212552 0.379818 0.870428 0.071 Uiso 1 1 calc R . . . .
C5 C 0.4152(5) 0.4703(2) 0.3374(3) 0.0471(10) Uani 1 1 d . . . . .
C7 C 0.7217(5) 0.4554(2) 0.4965(3) 0.0412(9) Uani 1 1 d . . . . .
C20 C 0.5949(5) 0.4287(2) 1.0680(3) 0.0494(10) Uani 1 1 d . . . . .
H20 H 0.598967 0.467118 1.023382 0.059 Uiso 1 1 calc R . . . .
C33 C 0.2660(5) 0.1682(2) 0.8642(3) 0.0468(9) Uani 1 1 d . . . . .
H33 H 0.372090 0.168771 0.897858 0.056 Uiso 1 1 calc R . . . .
C28 C -0.0036(5) 0.2700(2) 1.0268(3) 0.0510(11) Uani 1 1 d . . . . .
H28 H -0.016429 0.231724 1.070077 0.061 Uiso 1 1 calc R . . . .
C37 C 0.0586(5) 0.2178(2) 0.7365(4) 0.0531(11) Uani 1 1 d . . . . .
H37 H 0.025792 0.251034 0.684842 0.064 Uiso 1 1 calc R . . . .
B1 B 0.6615(6) 0.0965(3) 1.0012(4) 0.0531(12) Uani 1 1 d . . . . .
C34 C 0.1577(5) 0.1177(2) 0.8879(3) 0.0532(10) Uani 1 1 d . . . . .
H34 H 0.190220 0.083689 0.938496 0.064 Uiso 1 1 calc R . . . .
C29 C -0.1352(5) 0.3000(3) 0.9705(4) 0.0578(12) Uani 1 1 d . . . . .
H29 H -0.237219 0.281208 0.974588 0.069 Uiso 1 1 calc R . . . .
C21 C 0.7056(6) 0.4228(3) 1.1566(4) 0.0615(12) Uani 1 1 d . . . . .
H21 H 0.786468 0.456801 1.171955 0.074 Uiso 1 1 calc R . . . .
C32 C 0.5091(5) 0.2412(3) 0.7171(4) 0.0627(12) Uani 1 1 d . . . . .
H32A H 0.588044 0.275155 0.701412 0.094 Uiso 1 1 calc GR . . . .
H32B H 0.467456 0.215468 0.655321 0.094 Uiso 1 1 calc GR . . . .
H32C H 0.558712 0.208537 0.768710 0.094 Uiso 1 1 calc GR . . . .
C19 C 0.6931(6) 0.6191(2) 0.6255(4) 0.0585(11) Uani 1 1 d . . . . .
H19 H 0.608954 0.625219 0.571134 0.070 Uiso 1 1 calc R . . . .
C1 C 0.2956(5) 0.3657(2) 0.4026(4) 0.0574(11) Uani 1 1 d . . . . .
H1 H 0.296156 0.331407 0.454101 0.069 Uiso 1 1 calc R . . . .
C3 C 0.1827(6) 0.4142(3) 0.2400(4) 0.0697(14) Uani 1 1 d . . . . .
H3 H 0.104081 0.412852 0.181735 0.084 Uiso 1 1 calc R . . . .
C13 C 0.3521(5) 0.5677(3) 0.7223(4) 0.0700(14) Uani 1 1 d . . . . .
H13A H 0.333959 0.605459 0.672306 0.105 Uiso 1 1 calc GR . . . .
H13B H 0.379100 0.587603 0.790416 0.105 Uiso 1 1 calc GR . . . .
H13C H 0.255707 0.539489 0.719543 0.105 Uiso 1 1 calc GR . . . .
C9 C 1.0087(6) 0.4593(3) 0.5406(4) 0.0696(14) Uani 1 1 d . . . . .
H9 H 1.103861 0.442991 0.579424 0.083 Uiso 1 1 calc R . . . .
C15 C 0.8006(5) 0.5620(3) 0.7863(4) 0.0598(12) Uani 1 1 d . . . . .
H15 H 0.788693 0.529675 0.838690 0.072 Uiso 1 1 calc R . . . .
C8 C 0.8619(5) 0.4301(2) 0.5554(3) 0.0519(10) Uani 1 1 d . . . . .
H8 H 0.857160 0.394116 0.603915 0.062 Uiso 1 1 calc R . . . .
C36 C -0.0477(5) 0.1664(3) 0.7627(4) 0.0718(14) Uani 1 1 d . . . . .
H36 H -0.153848 0.165260 0.729104 0.086 Uiso 1 1 calc R . . . .
C4 C 0.2976(6) 0.4672(3) 0.2490(3) 0.0647(14) Uani 1 1 d . . . . .
H4 H 0.297180 0.500922 0.196722 0.078 Uiso 1 1 calc R . . . .
C35 C 0.0031(6) 0.1174(3) 0.8376(4) 0.0673(13) Uani 1 1 d . . . . .
H35 H -0.069172 0.083193 0.854559 0.081 Uiso 1 1 calc R . . . .
C11 C 0.8751(6) 0.5355(3) 0.4087(4) 0.0623(12) Uani 1 1 d . . . . .
H11 H 0.881507 0.570711 0.359255 0.075 Uiso 1 1 calc R . . . .
C22 C 0.6957(6) 0.3661(3) 1.2223(4) 0.0641(13) Uani 1 1 d . . . . .
H22 H 0.771122 0.362195 1.281925 0.077 Uiso 1 1 calc R . . . .
C10 C 1.0147(6) 0.5114(3) 0.4700(5) 0.0753(16) Uani 1 1 d . . . . .
H10 H 1.114002 0.531503 0.462144 0.090 Uiso 1 1 calc R . . . .
C23 C 0.5778(5) 0.3154(3) 1.2021(3) 0.0562(11) Uani 1 1 d . . . . .
H23 H 0.574072 0.277646 1.247899 0.067 Uiso 1 1 calc R . . . .
C17 C 0.9540(6) 0.6495(3) 0.7155(5) 0.0818(18) Uani 1 1 d . . . . .
H17 H 1.049078 0.675803 0.719341 0.098 Uiso 1 1 calc R . . . .
C16 C 0.9382(6) 0.6036(3) 0.7908(5) 0.0810(16) Uani 1 1 d . . . . .
H16 H 1.020158 0.599381 0.846954 0.097 Uiso 1 1 calc R . . . .
C2 C 0.1817(6) 0.3627(3) 0.3158(4) 0.0707(14) Uani 1 1 d . . . . .
H2 H 0.104658 0.326651 0.308025 0.085 Uiso 1 1 calc R . . . .
C18 C 0.8345(7) 0.6600(3) 0.6315(5) 0.0805(16) Uani 1 1 d . . . . .
H18 H 0.847833 0.693141 0.580418 0.097 Uiso 1 1 calc R . . . .


_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
S5 N2 1.653(3) . ?
S5 C26 1.765(4) . ?
S5 C25 1.752(4) . ?
S2 N1 1.662(3) . ?
S2 C6 1.756(4) . ?
S2 C7 1.768(4) . ?
S6 N2 1.558(3) . ?
S6 O2 1.436(3) . ?
S6 C38 1.772(4) . ?
S6 C32 1.753(4) . ?
S3 N1 1.559(3) . ?
S3 O1 1.440(3) . ?
S3 C14 1.758(4) . ?
S3 C13 1.743(4) . ?
S4 C24 1.745(4) . ?
S4 C27 1.753(4) . ?
S1 C12 1.753(5) . ?
S1 C5 1.750(4) . ?
C26 C27 1.381(5) . ?
C26 C31 1.383(5) . ?
F2 B1 1.373(6) . ?
F3 B1 1.369(6) . ?
F1 B1 1.379(5) . ?
F4 B1 1.377(5) . ?
C38 C33 1.387(5) . ?
C38 C37 1.366(6) . ?
C6 C5 1.384(6) . ?
C6 C1 1.380(6) . ?
C12 C7 1.376(6) . ?
C12 C11 1.388(6) . ?
C24 C25 1.398(5) . ?
C24 C23 1.388(6) . ?
C14 C19 1.375(6) . ?
C14 C15 1.377(5) . ?
C27 C28 1.398(5) . ?
C31 H31 0.9300 . ?
C31 C30 1.374(6) . ?
C25 C20 1.389(5) . ?
C30 H30 0.9300 . ?
C30 C29 1.394(6) . ?
C5 C4 1.404(6) . ?
C7 C8 1.389(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.376(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.376(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.352(6) . ?
C37 H37 0.9300 . ?
C37 C36 1.387(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.361(6) . ?
C29 H29 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.376(7) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C19 H19 0.9300 . ?
C19 C18 1.401(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.370(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(7) . ?
C3 C2 1.382(7) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C9 H9 0.9300 . ?
C9 C8 1.381(6) . ?
C9 C10 1.349(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.383(7) . ?
C8 H8 0.9300 . ?
C36 H36 0.9300 . ?
C36 C35 1.364(7) . ?
C4 H4 0.9300 . ?
C35 H35 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.390(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.369(6) . ?
C10 H10 0.9300 . ?
C23 H23 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.328(8) . ?
C17 C18 1.385(8) . ?
C16 H16 0.9300 . ?
C2 H2 0.9300 . ?
C18 H18 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
N2 S5 C26 107.52(16) . . ?
N2 S5 C25 97.32(17) . . ?
C25 S5 C26 102.34(18) . . ?
N1 S2 C6 96.91(16) . . ?
N1 S2 C7 106.03(17) . . ?
C6 S2 C7 103.01(19) . . ?
N2 S6 C38 108.98(17) . . ?
N2 S6 C32 101.0(2) . . ?
O2 S6 N2 119.42(18) . . ?
O2 S6 C38 108.96(19) . . ?
O2 S6 C32 112.2(2) . . ?
C32 S6 C38 105.2(2) . . ?
N1 S3 C14 110.15(17) . . ?
N1 S3 C13 100.9(2) . . ?
O1 S3 N1 118.66(18) . . ?
O1 S3 C14 107.50(19) . . ?
O1 S3 C13 112.6(2) . . ?
C13 S3 C14 106.4(2) . . ?
C24 S4 C27 103.55(18) . . ?
C5 S1 C12 103.8(2) . . ?
S6 N2 S5 118.64(19) . . ?
S3 N1 S2 116.27(19) . . ?
C27 C26 S5 122.2(3) . . ?
C27 C26 C31 121.5(3) . . ?
C31 C26 S5 116.0(3) . . ?
C33 C38 S6 117.7(3) . . ?
C37 C38 S6 120.1(3) . . ?
C37 C38 C33 122.1(4) . . ?
C5 C6 S2 121.2(3) . . ?
C1 C6 S2 117.0(3) . . ?
C1 C6 C5 121.7(4) . . ?
C7 C12 S1 124.2(3) . . ?
C7 C12 C11 118.5(4) . . ?
C11 C12 S1 117.3(3) . . ?
C25 C24 S4 125.1(3) . . ?
C23 C24 S4 117.4(3) . . ?
C23 C24 C25 117.5(4) . . ?
C19 C14 S3 119.8(3) . . ?
C19 C14 C15 122.3(4) . . ?
C15 C14 S3 117.9(3) . . ?
C26 C27 S4 124.5(3) . . ?
C26 C27 C28 118.0(4) . . ?
C28 C27 S4 117.5(3) . . ?
C26 C31 H31 120.1 . . ?
C30 C31 C26 119.8(4) . . ?
C30 C31 H31 120.1 . . ?
C24 C25 S5 121.4(3) . . ?
C20 C25 S5 116.7(3) . . ?
C20 C25 C24 121.8(4) . . ?
C31 C30 H30 120.6 . . ?
C31 C30 C29 118.8(4) . . ?
C29 C30 H30 120.6 . . ?
C6 C5 S1 125.5(3) . . ?
C6 C5 C4 117.9(4) . . ?
C4 C5 S1 116.6(4) . . ?
C12 C7 S2 122.3(3) . . ?
C12 C7 C8 121.7(4) . . ?
C8 C7 S2 115.8(3) . . ?
C25 C20 H20 120.5 . . ?
C21 C20 C25 119.1(4) . . ?
C21 C20 H20 120.5 . . ?
C38 C33 H33 120.9 . . ?
C34 C33 C38 118.2(4) . . ?
C34 C33 H33 120.9 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.6(4) . . ?
C29 C28 H28 119.7 . . ?
C38 C37 H37 120.9 . . ?
C38 C37 C36 118.1(4) . . ?
C36 C37 H37 120.9 . . ?
F2 B1 F1 109.4(4) . . ?
F2 B1 F4 110.0(4) . . ?
F3 B1 F2 110.4(4) . . ?
F3 B1 F1 110.1(4) . . ?
F3 B1 F4 107.5(4) . . ?
F4 B1 F1 109.4(4) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.2(4) . . ?
C35 C34 H34 119.9 . . ?
C30 C29 H29 119.4 . . ?
C28 C29 C30 121.3(4) . . ?
C28 C29 H29 119.4 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.5(4) . . ?
C22 C21 H21 120.3 . . ?
S6 C32 H32A 109.5 . . ?
S6 C32 H32B 109.5 . . ?
S6 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C14 C19 H19 120.9 . . ?
C14 C19 C18 118.3(5) . . ?
C18 C19 H19 120.9 . . ?
C6 C1 H1 120.0 . . ?
C2 C1 C6 120.1(5) . . ?
C2 C1 H1 120.0 . . ?
C4 C3 H3 119.3 . . ?
C4 C3 C2 121.4(4) . . ?
C2 C3 H3 119.3 . . ?
S3 C13 H13A 109.5 . . ?
S3 C13 H13B 109.5 . . ?
S3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C10 C9 C8 120.3(5) . . ?
C14 C15 H15 120.9 . . ?
C14 C15 C16 118.2(5) . . ?
C16 C15 H15 120.9 . . ?
C7 C8 H8 120.6 . . ?
C9 C8 C7 118.7(4) . . ?
C9 C8 H8 120.6 . . ?
C37 C36 H36 119.9 . . ?
C35 C36 C37 120.1(4) . . ?
C35 C36 H36 119.9 . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.8(5) . . ?
C3 C4 H4 120.1 . . ?
C34 C35 C36 121.2(5) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C12 C11 H11 120.2 . . ?
C12 C11 C10 119.6(5) . . ?
C10 C11 H11 120.2 . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.7(4) . . ?
C23 C22 H22 119.2 . . ?
C9 C10 C11 121.2(4) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C24 C23 H23 119.8 . . ?
C22 C23 C24 120.4(4) . . ?
C22 C23 H23 119.8 . . ?
C16 C17 H17 118.7 . . ?
C16 C17 C18 122.7(5) . . ?
C18 C17 H17 118.7 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(5) . . ?
C17 C16 H16 119.8 . . ?
C1 C2 C3 119.1(5) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C19 C18 H18 120.9 . . ?
C17 C18 C19 118.2(5) . . ?
C17 C18 H18 120.9 . . ?

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
S5 C26 C27 S4 7.7(5) . . . . ?
S5 C26 C27 C28 -170.8(3) . . . . ?
S5 C26 C31 C30 172.6(3) . . . . ?
S5 C25 C20 C21 -172.8(3) . . . . ?
S2 C6 C5 S1 5.1(5) . . . . ?
S2 C6 C5 C4 -173.2(3) . . . . ?
S2 C6 C1 C2 173.8(3) . . . . ?
S2 C7 C8 C9 -171.5(3) . . . . ?
S6 C38 C33 C34 176.6(3) . . . . ?
S6 C38 C37 C36 -176.2(3) . . . . ?
S3 C14 C19 C18 -176.8(3) . . . . ?
S3 C14 C15 C16 177.5(3) . . . . ?
S4 C24 C25 S5 -7.1(5) . . . . ?
S4 C24 C25 C20 177.5(3) . . . . ?
S4 C24 C23 C22 -178.8(3) . . . . ?
S4 C27 C28 C29 -179.6(3) . . . . ?
S1 C12 C7 S2 -7.8(5) . . . . ?
S1 C12 C7 C8 178.8(3) . . . . ?
S1 C12 C11 C10 179.4(4) . . . . ?
S1 C5 C4 C3 -179.2(3) . . . . ?
N2 S5 C26 C27 61.3(4) . . . . ?
N2 S5 C26 C31 -111.8(3) . . . . ?
N2 S5 C25 C24 -69.9(3) . . . . ?
N2 S5 C25 C20 105.7(3) . . . . ?
N2 S6 C38 C33 -44.1(3) . . . . ?
N2 S6 C38 C37 133.9(3) . . . . ?
N1 S2 C6 C5 70.2(3) . . . . ?
N1 S2 C6 C1 -105.2(3) . . . . ?
N1 S2 C7 C12 -61.4(4) . . . . ?
N1 S2 C7 C8 112.4(3) . . . . ?
N1 S3 C14 C19 35.4(4) . . . . ?
N1 S3 C14 C15 -144.7(3) . . . . ?
C26 S5 N2 S6 62.4(2) . . . . ?
C26 S5 C25 C24 39.9(3) . . . . ?
C26 S5 C25 C20 -144.5(3) . . . . ?
C26 C27 C28 C29 -1.0(6) . . . . ?
C26 C31 C30 C29 -1.7(7) . . . . ?
O2 S6 N2 S5 37.0(3) . . . . ?
O2 S6 C38 C33 -175.9(3) . . . . ?
O2 S6 C38 C37 2.1(4) . . . . ?
O1 S3 N1 S2 -38.1(3) . . . . ?
O1 S3 C14 C19 166.1(3) . . . . ?
O1 S3 C14 C15 -14.0(4) . . . . ?
C38 S6 N2 S5 -89.0(2) . . . . ?
C38 C33 C34 C35 0.3(6) . . . . ?
C38 C37 C36 C35 -1.0(7) . . . . ?
C6 S2 N1 S3 172.1(2) . . . . ?
C6 S2 C7 C12 39.8(4) . . . . ?
C6 S2 C7 C8 -146.4(3) . . . . ?
C6 C5 C4 C3 -0.7(6) . . . . ?
C6 C1 C2 C3 0.0(7) . . . . ?
C12 S1 C5 C6 28.3(4) . . . . ?
C12 S1 C5 C4 -153.3(3) . . . . ?
C12 C7 C8 C9 2.3(6) . . . . ?
C12 C11 C10 C9 1.5(7) . . . . ?
C24 S4 C27 C26 27.0(4) . . . . ?
C24 S4 C27 C28 -154.4(3) . . . . ?
C24 C25 C20 C21 2.8(6) . . . . ?
C14 S3 N1 S2 86.3(2) . . . . ?
C14 C19 C18 C17 -1.4(7) . . . . ?
C14 C15 C16 C17 -0.1(7) . . . . ?
C27 S4 C24 C25 -27.5(4) . . . . ?
C27 S4 C24 C23 153.1(3) . . . . ?
C27 C26 C31 C30 -0.6(6) . . . . ?
C27 C28 C29 C30 -1.4(7) . . . . ?
C31 C26 C27 S4 -179.5(3) . . . . ?
C31 C26 C27 C28 2.0(6) . . . . ?
C31 C30 C29 C28 2.8(7) . . . . ?
C25 S5 N2 S6 167.9(2) . . . . ?
C25 S5 C26 C27 -40.5(4) . . . . ?
C25 S5 C26 C31 146.3(3) . . . . ?
C25 C24 C23 C22 1.7(6) . . . . ?
C25 C20 C21 C22 -1.0(6) . . . . ?
C5 S1 C12 C7 -26.7(4) . . . . ?
C5 S1 C12 C11 154.7(3) . . . . ?
C5 C6 C1 C2 -1.7(6) . . . . ?
C7 S2 N1 S3 -82.1(2) . . . . ?
C7 S2 C6 C5 -38.1(4) . . . . ?
C7 S2 C6 C1 146.5(3) . . . . ?
C7 C12 C11 C10 0.7(6) . . . . ?
C20 C21 C22 C23 -0.3(7) . . . . ?
C33 C38 C37 C36 1.7(6) . . . . ?
C33 C34 C35 C36 0.4(7) . . . . ?
C37 C38 C33 C34 -1.4(6) . . . . ?
C37 C36 C35 C34 -0.1(7) . . . . ?
C21 C22 C23 C24 0.0(7) . . . . ?
C32 S6 N2 S5 160.5(2) . . . . ?
C32 S6 C38 C33 63.6(3) . . . . ?
C32 S6 C38 C37 -118.4(4) . . . . ?
C19 C14 C15 C16 -2.6(6) . . . . ?
C1 C6 C5 S1 -179.6(3) . . . . ?
C1 C6 C5 C4 2.0(6) . . . . ?
C13 S3 N1 S2 -161.6(2) . . . . ?
C13 S3 C14 C19 -73.1(4) . . . . ?
C13 S3 C14 C15 106.8(4) . . . . ?
C15 C14 C19 C18 3.3(6) . . . . ?
C8 C9 C10 C11 -1.8(8) . . . . ?
C4 C3 C2 C1 1.3(7) . . . . ?
C11 C12 C7 S2 170.9(3) . . . . ?
C11 C12 C7 C8 -2.6(6) . . . . ?
C10 C9 C8 C7 -0.1(7) . . . . ?
C23 C24 C25 S5 172.3(3) . . . . ?
C23 C24 C25 C20 -3.0(6) . . . . ?
C16 C17 C18 C19 -1.2(8) . . . . ?
C2 C3 C4 C5 -0.9(7) . . . . ?
C18 C17 C16 C15 2.0(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
