# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# 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_s18sel6
_database_code_depnum_ccdc_archive 'CCDC 1850019'
_audit_update_record             
;
2018-06-18 deposited with the CCDC.
2018-12-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H11 F5 S'
_chemical_formula_sum            'C16 H11 F5 S'
_chemical_formula_weight         330.31

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.8076(2)
_cell_length_b                   27.7775(5)
_cell_length_c                   10.2800(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.526(2)
_cell_angle_gamma                90
_cell_volume                     2722.91(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9298
_cell_measurement_theta_min      4.6280
_cell_measurement_theta_max      72.9370

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_F_000             1344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.041
_exptl_absorpt_coefficient_mu    2.616
_shelx_estimated_absorpt_T_min   0.521
_shelx_estimated_absorpt_T_max   0.900
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 0 1 0.1289
0 -18 0 0.0088
0 18 0 0.0320
3 2 -7 0.1010
-3 -2 6 0.0878
-6 0 -1 0.1289
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5.9975 0.0309 0.9954 0.0824 -0.6111 0.8071
0.0258 -17.9925 -0.0323 -0.9934 -0.0914 0.0331
-0.0258 17.9925 0.0323 0.9934 0.0914 -0.0331
2.9890 2.0720 -6.9820 0.1710 -0.8841 -0.5919
-2.9900 -2.0644 5.9842 -0.1684 0.8056 0.4597
-5.9975 -0.0309 -0.9954 -0.0824 0.6111 -0.8071
_exptl_absorpt_correction_T_min  0.435
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.814
_oxdiff_exptl_absorpt_empirical_full_max 1.436
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.0(3)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            25699
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.182
_diffrn_reflns_theta_max         73.202
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5428
_reflns_number_gt                4779
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/1 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0254P)²+5.7495P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5428
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1249
_refine_ls_wR_factor_gt          0.1215
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.86003(8) 0.27688(3) 0.73784(7) 0.02286(16) Uani 1 1 d . . . . .
F1 F 1.00019(18) 0.30584(7) 0.79814(18) 0.0314(4) Uani 1 1 d . . . . .
F2 F 0.92541(19) 0.25740(6) 0.62078(17) 0.0291(4) Uani 1 1 d . . . . .
F3 F 0.72659(19) 0.24403(6) 0.68586(19) 0.0322(4) Uani 1 1 d . . . . .
F4 F 0.8012(2) 0.29209(7) 0.86356(17) 0.0320(4) Uani 1 1 d . . . . .
F5 F 0.9308(2) 0.23196(7) 0.82391(19) 0.0346(4) Uani 1 1 d . . . . .
C1 C 0.7794(3) 0.32780(10) 0.6406(3) 0.0213(6) Uani 1 1 d . . . . .
C2 C 0.7889(3) 0.37262(10) 0.7002(3) 0.0198(5) Uani 1 1 d . . . . .
H2 H 0.836539 0.376341 0.791398 0.024 Uiso 1 1 calc R U . . .
C3 C 0.7280(3) 0.41263(11) 0.6254(3) 0.0211(6) Uani 1 1 d . . . . .
C4 C 0.7393(3) 0.46075(10) 0.6868(3) 0.0210(6) Uani 1 1 d . . . . .
C5 C 0.7929(3) 0.47141(10) 0.8236(3) 0.0214(6) Uani 1 1 d . . . . .
H5 H 0.824809 0.448342 0.892215 0.026 Uiso 1 1 calc R U . . .
C6 C 0.7916(3) 0.52112(11) 0.8421(3) 0.0213(6) Uani 1 1 d . . . . .
C7 C 0.8395(3) 0.54526(11) 0.9634(3) 0.0239(6) Uani 1 1 d . . . . .
H7 H 0.875210 0.525402 1.038979 0.029 Uiso 1 1 calc R U . . .
C8 C 0.8419(3) 0.59439(12) 0.9882(3) 0.0276(6) Uani 1 1 d . . . . .
H8 H 0.879937 0.603631 1.078381 0.033 Uiso 1 1 calc R U . . .
C9 C 0.7963(3) 0.63210(11) 0.8990(3) 0.0289(7) Uani 1 1 d . . . . .
H9 H 0.807050 0.663346 0.937665 0.035 Uiso 1 1 calc R U . . .
C10 C 0.7375(3) 0.63087(11) 0.7623(3) 0.0290(7) Uani 1 1 d . . . . .
H10 H 0.713702 0.661274 0.720856 0.035 Uiso 1 1 calc R U . . .
C11 C 0.7088(3) 0.59120(11) 0.6778(3) 0.0247(6) Uani 1 1 d . . . . .
H11 H 0.668390 0.598263 0.586539 0.030 Uiso 1 1 calc R U . . .
C12 C 0.7309(3) 0.54274(11) 0.7082(3) 0.0214(6) Uani 1 1 d . . . . .
C13 C 0.7009(3) 0.50445(11) 0.6178(3) 0.0224(6) Uani 1 1 d . . . . .
H13 H 0.660913 0.507372 0.524597 0.027 Uiso 1 1 calc R U . . .
C14 C 0.6603(3) 0.40571(11) 0.4909(3) 0.0260(6) Uani 1 1 d . . . . .
H14 H 0.619686 0.432482 0.438394 0.031 Uiso 1 1 calc R U . . .
C15 C 0.6516(3) 0.36039(12) 0.4334(3) 0.0281(6) Uani 1 1 d . . . . .
H15 H 0.604894 0.356404 0.342091 0.034 Uiso 1 1 calc R U . . .
C16 C 0.7109(3) 0.32057(11) 0.5082(3) 0.0253(6) Uani 1 1 d . . . . .
H16 H 0.704431 0.289369 0.469420 0.030 Uiso 1 1 calc R U . . .
S2 S 0.37066(8) 0.28783(3) 0.71852(8) 0.02667(17) Uani 1 1 d . . . . .
F6 F 0.2425(2) 0.25221(7) 0.7069(2) 0.0430(5) Uani 1 1 d . . . . .
F7 F 0.3898(2) 0.27056(8) 0.5774(2) 0.0475(6) Uani 1 1 d . . . . .
F8 F 0.50737(19) 0.31973(7) 0.7373(2) 0.0384(5) Uani 1 1 d . . . . .
F9 F 0.3601(2) 0.30168(7) 0.86558(19) 0.0374(5) Uani 1 1 d . . . . .
F10 F 0.4688(2) 0.24450(7) 0.7826(2) 0.0421(5) Uani 1 1 d . . . . .
C17 C 0.2585(3) 0.33716(11) 0.6472(3) 0.0233(6) Uani 1 1 d . . . . .
C18 C 0.2864(3) 0.38274(11) 0.7004(3) 0.0215(6) Uani 1 1 d . . . . .
H18 H 0.368050 0.388344 0.769374 0.026 Uiso 1 1 calc R U . . .
C19 C 0.1944(3) 0.42075(11) 0.6524(3) 0.0214(6) Uani 1 1 d . . . . .
C20 C 0.2234(3) 0.46899(10) 0.7109(3) 0.0203(5) Uani 1 1 d . . . . .
C21 C 0.3554(3) 0.48626(11) 0.7795(3) 0.0228(6) Uani 1 1 d . . . . .
H21 H 0.441185 0.469002 0.792564 0.027 Uiso 1 1 calc R U . . .
C22 C 0.3405(3) 0.53269(11) 0.8254(3) 0.0215(6) Uani 1 1 d . . . . .
C23 C 0.4475(3) 0.56174(11) 0.8968(3) 0.0245(6) Uani 1 1 d . . . . .
H23 H 0.538857 0.548111 0.914248 0.029 Uiso 1 1 calc R U . . .
C24 C 0.4394(3) 0.60780(12) 0.9459(3) 0.0274(6) Uani 1 1 d . . . . .
H24 H 0.526492 0.621856 0.989241 0.033 Uiso 1 1 calc R U . . .
C25 C 0.3220(3) 0.63639(11) 0.9409(3) 0.0266(6) Uani 1 1 d . . . . .
H25 H 0.340243 0.666897 0.983127 0.032 Uiso 1 1 calc R U . . .
C26 C 0.1812(3) 0.62682(11) 0.8828(3) 0.0278(6) Uani 1 1 d . . . . .
H26 H 0.116914 0.651373 0.892658 0.033 Uiso 1 1 calc R U . . .
C27 C 0.1223(3) 0.58628(11) 0.8125(3) 0.0239(6) Uani 1 1 d . . . . .
H27 H 0.023367 0.586979 0.780000 0.029 Uiso 1 1 calc R U . . .
C28 C 0.1887(3) 0.54481(10) 0.7834(3) 0.0207(6) Uani 1 1 d . . . . .
C29 C 0.1219(3) 0.50470(11) 0.7123(3) 0.0217(6) Uani 1 1 d . . . . .
H29 H 0.024566 0.502163 0.671934 0.026 Uiso 1 1 calc R U . . .
C30 C 0.0757(3) 0.41107(11) 0.5501(3) 0.0252(6) Uani 1 1 d . . . . .
H30 H 0.011119 0.436222 0.517548 0.030 Uiso 1 1 calc R U . . .
C31 C 0.0513(3) 0.36564(12) 0.4960(3) 0.0281(6) Uani 1 1 d . . . . .
H31 H -0.029280 0.360011 0.425788 0.034 Uiso 1 1 calc R U . . .
C32 C 0.1429(3) 0.32789(11) 0.5427(3) 0.0266(6) Uani 1 1 d . . . . .
H32 H 0.127029 0.296690 0.504255 0.032 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
S1 F3 1.5823(19) . ?
S1 F2 1.5853(18) . ?
S1 F1 1.5882(19) . ?
S1 F4 1.5906(18) . ?
S1 F5 1.5919(18) . ?
S1 C1 1.804(3) . ?
C1 C2 1.381(4) . ?
C1 C16 1.384(4) . ?
C2 C3 1.403(4) . ?
C2 H2 0.9500 . ?
C3 C14 1.400(4) . ?
C3 C4 1.471(4) . ?
C4 C13 1.412(4) . ?
C4 C5 1.413(4) . ?
C5 C6 1.394(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.397(4) . ?
C6 C12 1.492(4) . ?
C7 C8 1.388(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.395(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.390(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.398(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
S2 F7 1.580(2) . ?
S2 F8 1.581(2) . ?
S2 F6 1.582(2) . ?
S2 F10 1.585(2) . ?
S2 F9 1.587(2) . ?
S2 C17 1.802(3) . ?
C17 C18 1.381(4) . ?
C17 C32 1.392(4) . ?
C18 C19 1.402(4) . ?
C18 H18 0.9500 . ?
C19 C30 1.399(4) . ?
C19 C20 1.469(4) . ?
C20 C21 1.406(4) . ?
C20 C29 1.408(4) . ?
C21 C22 1.393(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.390(4) . ?
C22 C28 1.488(4) . ?
C23 C24 1.385(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.396(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.388(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.408(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.378(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.391(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?

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
F3 S1 F2 89.79(10) . . ?
F3 S1 F1 174.80(11) . . ?
F2 S1 F1 90.13(10) . . ?
F3 S1 F4 89.96(11) . . ?
F2 S1 F4 174.47(10) . . ?
F1 S1 F4 89.62(11) . . ?
F3 S1 F5 87.39(11) . . ?
F2 S1 F5 87.31(10) . . ?
F1 S1 F5 87.42(10) . . ?
F4 S1 F5 87.16(10) . . ?
F3 S1 C1 92.55(12) . . ?
F2 S1 C1 92.85(12) . . ?
F1 S1 C1 92.65(12) . . ?
F4 S1 C1 92.67(12) . . ?
F5 S1 C1 179.82(14) . . ?
C2 C1 C16 122.3(3) . . ?
C2 C1 S1 119.0(2) . . ?
C16 C1 S1 118.7(2) . . ?
C1 C2 C3 119.7(3) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C14 C3 C2 118.4(3) . . ?
C14 C3 C4 121.3(3) . . ?
C2 C3 C4 120.3(3) . . ?
C13 C4 C5 108.3(3) . . ?
C13 C4 C3 125.6(3) . . ?
C5 C4 C3 126.2(3) . . ?
C6 C5 C4 109.3(2) . . ?
C6 C5 H5 125.4 . . ?
C4 C5 H5 125.4 . . ?
C5 C6 C7 125.8(3) . . ?
C5 C6 C12 106.7(2) . . ?
C7 C6 C12 127.5(3) . . ?
C8 C7 C6 128.6(3) . . ?
C8 C7 H7 115.7 . . ?
C6 C7 H7 115.7 . . ?
C7 C8 C9 129.0(3) . . ?
C7 C8 H8 115.5 . . ?
C9 C8 H8 115.5 . . ?
C10 C9 C8 129.8(3) . . ?
C10 C9 H9 115.1 . . ?
C8 C9 H9 115.1 . . ?
C9 C10 C11 128.8(3) . . ?
C9 C10 H10 115.6 . . ?
C11 C10 H10 115.6 . . ?
C12 C11 C10 129.1(3) . . ?
C12 C11 H11 115.5 . . ?
C10 C11 H11 115.5 . . ?
C11 C12 C13 126.2(3) . . ?
C11 C12 C6 127.3(3) . . ?
C13 C12 C6 106.5(2) . . ?
C12 C13 C4 109.3(2) . . ?
C12 C13 H13 125.4 . . ?
C4 C13 H13 125.4 . . ?
C15 C14 C3 120.9(3) . . ?
C15 C14 H14 119.5 . . ?
C3 C14 H14 119.5 . . ?
C14 C15 C16 120.6(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C1 C16 C15 118.1(3) . . ?
C1 C16 H16 120.9 . . ?
C15 C16 H16 120.9 . . ?
F7 S2 F8 90.14(13) . . ?
F7 S2 F6 90.22(14) . . ?
F8 S2 F6 174.84(11) . . ?
F7 S2 F10 87.70(12) . . ?
F8 S2 F10 87.67(11) . . ?
F6 S2 F10 87.20(11) . . ?
F7 S2 F9 175.22(12) . . ?
F8 S2 F9 89.46(12) . . ?
F6 S2 F9 89.75(13) . . ?
F10 S2 F9 87.52(12) . . ?
F7 S2 C17 92.87(13) . . ?
F8 S2 C17 92.48(12) . . ?
F6 S2 C17 92.64(12) . . ?
F10 S2 C17 179.41(14) . . ?
F9 S2 C17 91.91(12) . . ?
C18 C17 C32 121.7(3) . . ?
C18 C17 S2 119.4(2) . . ?
C32 C17 S2 118.9(2) . . ?
C17 C18 C19 120.0(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C30 C19 C18 118.3(3) . . ?
C30 C19 C20 122.0(3) . . ?
C18 C19 C20 119.7(3) . . ?
C21 C20 C29 109.0(3) . . ?
C21 C20 C19 125.7(3) . . ?
C29 C20 C19 125.2(3) . . ?
C22 C21 C20 109.1(3) . . ?
C22 C21 H21 125.4 . . ?
C20 C21 H21 125.4 . . ?
C23 C22 C21 126.1(3) . . ?
C23 C22 C28 127.1(3) . . ?
C21 C22 C28 106.8(2) . . ?
C24 C23 C22 128.9(3) . . ?
C24 C23 H23 115.5 . . ?
C22 C23 H23 115.5 . . ?
C23 C24 C25 129.2(3) . . ?
C23 C24 H24 115.4 . . ?
C25 C24 H24 115.4 . . ?
C24 C25 C26 129.4(3) . . ?
C24 C25 H25 115.3 . . ?
C26 C25 H25 115.3 . . ?
C27 C26 C25 128.8(3) . . ?
C27 C26 H26 115.6 . . ?
C25 C26 H26 115.6 . . ?
C26 C27 C28 128.7(3) . . ?
C26 C27 H27 115.6 . . ?
C28 C27 H27 115.6 . . ?
C27 C28 C29 125.7(3) . . ?
C27 C28 C22 127.8(3) . . ?
C29 C28 C22 106.5(2) . . ?
C20 C29 C28 108.6(2) . . ?
C20 C29 H29 125.7 . . ?
C28 C29 H29 125.7 . . ?
C31 C30 C19 121.0(3) . . ?
C31 C30 H30 119.5 . . ?
C19 C30 H30 119.5 . . ?
C30 C31 C32 120.9(3) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C31 C32 C17 118.1(3) . . ?
C31 C32 H32 121.0 . . ?
C17 C32 H32 121.0 . . ?

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
F3 S1 C1 C2 134.6(2) . . . . ?
F2 S1 C1 C2 -135.5(2) . . . . ?
F1 S1 C1 C2 -45.3(2) . . . . ?
F4 S1 C1 C2 44.5(2) . . . . ?
F3 S1 C1 C16 -45.9(2) . . . . ?
F2 S1 C1 C16 44.0(2) . . . . ?
F1 S1 C1 C16 134.3(2) . . . . ?
F4 S1 C1 C16 -136.0(2) . . . . ?
C16 C1 C2 C3 -0.1(4) . . . . ?
S1 C1 C2 C3 179.4(2) . . . . ?
C1 C2 C3 C14 -0.8(4) . . . . ?
C1 C2 C3 C4 -178.9(3) . . . . ?
C14 C3 C4 C13 -7.8(4) . . . . ?
C2 C3 C4 C13 170.2(3) . . . . ?
C14 C3 C4 C5 173.5(3) . . . . ?
C2 C3 C4 C5 -8.4(4) . . . . ?
C13 C4 C5 C6 -1.1(3) . . . . ?
C3 C4 C5 C6 177.7(3) . . . . ?
C4 C5 C6 C7 -178.5(3) . . . . ?
C4 C5 C6 C12 1.0(3) . . . . ?
C5 C6 C7 C8 179.6(3) . . . . ?
C12 C6 C7 C8 0.1(5) . . . . ?
C6 C7 C8 C9 0.6(5) . . . . ?
C7 C8 C9 C10 -0.5(6) . . . . ?
C8 C9 C10 C11 -0.1(6) . . . . ?
C9 C10 C11 C12 0.2(6) . . . . ?
C10 C11 C12 C13 -179.3(3) . . . . ?
C10 C11 C12 C6 0.3(5) . . . . ?
C5 C6 C12 C11 179.8(3) . . . . ?
C7 C6 C12 C11 -0.7(5) . . . . ?
C5 C6 C12 C13 -0.5(3) . . . . ?
C7 C6 C12 C13 179.0(3) . . . . ?
C11 C12 C13 C4 179.5(3) . . . . ?
C6 C12 C13 C4 -0.2(3) . . . . ?
C5 C4 C13 C12 0.8(3) . . . . ?
C3 C4 C13 C12 -178.0(3) . . . . ?
C2 C3 C14 C15 1.0(4) . . . . ?
C4 C3 C14 C15 179.1(3) . . . . ?
C3 C14 C15 C16 -0.3(5) . . . . ?
C2 C1 C16 C15 0.9(5) . . . . ?
S1 C1 C16 C15 -178.7(2) . . . . ?
C14 C15 C16 C1 -0.6(5) . . . . ?
F7 S2 C17 C18 -130.2(2) . . . . ?
F8 S2 C17 C18 -39.9(3) . . . . ?
F6 S2 C17 C18 139.5(2) . . . . ?
F9 S2 C17 C18 49.6(3) . . . . ?
F7 S2 C17 C32 51.9(3) . . . . ?
F8 S2 C17 C32 142.2(3) . . . . ?
F6 S2 C17 C32 -38.4(3) . . . . ?
F9 S2 C17 C32 -128.3(3) . . . . ?
C32 C17 C18 C19 2.5(4) . . . . ?
S2 C17 C18 C19 -175.4(2) . . . . ?
C17 C18 C19 C30 -0.4(4) . . . . ?
C17 C18 C19 C20 178.9(3) . . . . ?
C30 C19 C20 C21 -158.2(3) . . . . ?
C18 C19 C20 C21 22.6(4) . . . . ?
C30 C19 C20 C29 24.8(4) . . . . ?
C18 C19 C20 C29 -154.5(3) . . . . ?
C29 C20 C21 C22 0.1(3) . . . . ?
C19 C20 C21 C22 -177.4(3) . . . . ?
C20 C21 C22 C23 -179.6(3) . . . . ?
C20 C21 C22 C28 0.6(3) . . . . ?
C21 C22 C23 C24 -179.4(3) . . . . ?
C28 C22 C23 C24 0.5(5) . . . . ?
C22 C23 C24 C25 2.5(6) . . . . ?
C23 C24 C25 C26 -1.4(6) . . . . ?
C24 C25 C26 C27 -1.3(6) . . . . ?
C25 C26 C27 C28 0.7(6) . . . . ?
C26 C27 C28 C29 179.4(3) . . . . ?
C26 C27 C28 C22 2.6(5) . . . . ?
C23 C22 C28 C27 -3.6(5) . . . . ?
C21 C22 C28 C27 176.3(3) . . . . ?
C23 C22 C28 C29 179.2(3) . . . . ?
C21 C22 C28 C29 -1.0(3) . . . . ?
C21 C20 C29 C28 -0.7(3) . . . . ?
C19 C20 C29 C28 176.8(3) . . . . ?
C27 C28 C29 C20 -176.3(3) . . . . ?
C22 C28 C29 C20 1.0(3) . . . . ?
C18 C19 C30 C31 -1.3(4) . . . . ?
C20 C19 C30 C31 179.5(3) . . . . ?
C19 C30 C31 C32 0.9(5) . . . . ?
C30 C31 C32 C17 1.2(5) . . . . ?
C18 C17 C32 C31 -2.8(5) . . . . ?
S2 C17 C32 C31 175.0(2) . . . . ?

_refine_diff_density_max         0.422
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.070

