# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1872163'
_audit_update_record             
;
2018-10-09 deposited with the CCDC.
2019-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
; 
1,2-Bis(2-methyl-5-phenyl-3-thienyl)tetrafluorobenzene 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H18 F4 S2'
_chemical_formula_sum            'C28 H18 F4 S2'
_chemical_formula_weight         494.54

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   7.5411(3)
_cell_length_b                   14.0447(5)
_cell_length_c                   22.0416(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2334.48(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5837
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_F_000             1016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.275
_shelx_estimated_absorpt_T_min   0.886
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            17285
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.349
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             5197
_reflns_number_gt                4863
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.718
_reflns_Friedel_fraction_max     0.940
_reflns_Friedel_fraction_full    0.975

_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       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.2.4'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0439P)²+0.3939P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1828 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5197
_refine_ls_number_parameters     309
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.0909
_refine_ls_wR_factor_gt          0.0875
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_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 1.17063(9) 0.17130(5) 0.12369(3) 0.03588(17) Uani 1 1 d . . . . .
S2 S 0.83042(10) 0.45430(5) 0.24489(3) 0.03457(17) Uani 1 1 d . . . . .
F1 F 1.1052(2) 0.35059(13) -0.06574(7) 0.0367(4) Uani 1 1 d . . . . .
F2 F 1.0023(3) 0.51471(13) -0.11695(7) 0.0466(5) Uani 1 1 d . . . . .
F3 F 0.8435(3) 0.65134(13) -0.04879(8) 0.0497(5) Uani 1 1 d . . . . .
F4 F 0.7757(2) 0.62039(12) 0.06888(8) 0.0414(4) Uani 1 1 d . . . . .
C1 C 1.2523(4) 0.3616(2) 0.14543(13) 0.0390(7) Uani 1 1 d . . . . .
H1A H 1.3760 0.3418 0.1507 0.058 Uiso 1 1 calc R U . . .
H1B H 1.1941 0.3647 0.1851 0.058 Uiso 1 1 calc R U . . .
H1C H 1.2486 0.4245 0.1262 0.058 Uiso 1 1 calc R U . . .
C2 C 1.1581(3) 0.2910(2) 0.10618(11) 0.0304(5) Uani 1 1 d . . . . .
C3 C 1.0542(3) 0.3049(2) 0.05576(11) 0.0281(5) Uani 1 1 d . . . . .
C4 C 0.9892(3) 0.2180(2) 0.03105(11) 0.0295(5) Uani 1 1 d . . . . .
H4 H 0.9185 0.2152 -0.0046 0.035 Uiso 1 1 calc R U . . .
C5 C 1.0372(4) 0.1392(2) 0.06305(12) 0.0336(6) Uani 1 1 d . . . . .
C6 C 0.9819(4) 0.0403(2) 0.05267(13) 0.0377(6) Uani 1 1 d . . . . .
C7 C 0.9424(4) 0.0086(2) -0.00599(14) 0.0402(7) Uani 1 1 d . . . . .
H7 H 0.9595 0.0500 -0.0396 0.048 Uiso 1 1 calc R U . . .
C8 C 0.8786(5) -0.0827(2) -0.01556(17) 0.0513(8) Uani 1 1 d . . . . .
H8 H 0.8502 -0.1029 -0.0555 0.062 Uiso 1 1 calc R U . . .
C9 C 0.8560(6) -0.1440(3) 0.03227(19) 0.0634(10) Uani 1 1 d . . . . .
H9 H 0.8129 -0.2067 0.0254 0.076 Uiso 1 1 calc R U . . .
C10 C 0.8960(6) -0.1147(3) 0.0904(2) 0.0686(12) Uani 1 1 d . . . . .
H10 H 0.8808 -0.1574 0.1234 0.082 Uiso 1 1 calc R U . . .
C11 C 0.9582(5) -0.0232(3) 0.10091(17) 0.0556(9) Uani 1 1 d . . . . .
H11 H 0.9850 -0.0036 0.1411 0.067 Uiso 1 1 calc R U . . .
C12 C 1.0002(3) 0.39802(19) 0.03078(11) 0.0275(5) Uani 1 1 d . . . . .
C13 C 1.0260(3) 0.4165(2) -0.03047(12) 0.0309(6) Uani 1 1 d . . . . .
C14 C 0.9754(4) 0.5000(2) -0.05726(12) 0.0353(6) Uani 1 1 d . . . . .
C15 C 0.8952(4) 0.5693(2) -0.02294(13) 0.0362(6) Uani 1 1 d . . . . .
C16 C 0.8646(4) 0.5527(2) 0.03780(12) 0.0324(6) Uani 1 1 d . . . . .
C17 C 0.9128(3) 0.4681(2) 0.06587(12) 0.0285(5) Uani 1 1 d . . . . .
C18 C 0.9904(4) 0.6013(2) 0.18011(14) 0.0452(7) Uani 1 1 d . . . . .
H18A H 1.0650 0.6052 0.2164 0.068 Uiso 1 1 calc R U . . .
H18B H 0.9011 0.6519 0.1812 0.068 Uiso 1 1 calc R U . . .
H18C H 1.0644 0.6088 0.1439 0.068 Uiso 1 1 calc R U . . .
C19 C 0.9000(4) 0.5065(2) 0.17832(12) 0.0329(6) Uani 1 1 d . . . . .
C20 C 0.8623(3) 0.4488(2) 0.12980(11) 0.0290(5) Uani 1 1 d . . . . .
C21 C 0.7750(3) 0.3632(2) 0.14730(11) 0.0277(5) Uani 1 1 d . . . . .
H21 H 0.7385 0.3161 0.1190 0.033 Uiso 1 1 calc R U . . .
C22 C 0.7485(3) 0.3549(2) 0.20813(11) 0.0292(5) Uani 1 1 d . . . . .
C23 C 0.6655(3) 0.2760(2) 0.24173(11) 0.0302(5) Uani 1 1 d . . . . .
C24 C 0.6453(4) 0.1868(2) 0.21515(12) 0.0380(6) Uani 1 1 d . . . . .
H24 H 0.6865 0.1763 0.1750 0.046 Uiso 1 1 calc R U . . .
C25 C 0.5655(4) 0.1131(3) 0.24680(14) 0.0478(8) Uani 1 1 d . . . . .
H25 H 0.5499 0.0529 0.2278 0.057 Uiso 1 1 calc R U . . .
C26 C 0.5082(4) 0.1263(3) 0.30585(14) 0.0461(8) Uani 1 1 d . . . . .
H26 H 0.4553 0.0753 0.3276 0.055 Uiso 1 1 calc R U . . .
C27 C 0.5287(4) 0.2138(2) 0.33263(13) 0.0440(7) Uani 1 1 d . . . . .
H27 H 0.4887 0.2234 0.3730 0.053 Uiso 1 1 calc R U . . .
C28 C 0.6069(4) 0.2883(2) 0.30141(13) 0.0400(7) Uani 1 1 d . . . . .
H28 H 0.6210 0.3483 0.3207 0.048 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 C2 1.728(3) . ?
S1 C5 1.732(3) . ?
S2 C19 1.722(3) . ?
S2 C22 1.729(3) . ?
F1 C13 1.349(3) . ?
F2 C14 1.347(3) . ?
F3 C15 1.343(3) . ?
F4 C16 1.350(3) . ?
C1 C2 1.495(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.374(3) . ?
C3 C4 1.424(4) . ?
C3 C12 1.477(4) . ?
C4 C5 1.361(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.468(4) . ?
C6 C7 1.400(4) . ?
C6 C11 1.400(5) . ?
C7 C8 1.385(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.373(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.379(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(5) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.389(3) . ?
C12 C17 1.414(4) . ?
C13 C14 1.367(4) . ?
C14 C15 1.374(4) . ?
C15 C16 1.378(4) . ?
C16 C17 1.389(4) . ?
C17 C20 1.485(3) . ?
C18 C19 1.496(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.372(4) . ?
C20 C21 1.424(4) . ?
C21 C22 1.361(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.472(4) . ?
C23 C24 1.391(4) . ?
C23 C28 1.398(4) . ?
C24 C25 1.386(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.373(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(4) . ?
C27 H27 0.9500 . ?
C28 H28 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
C2 S1 C5 92.82(14) . . ?
C19 S2 C22 93.08(13) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C1 130.2(3) . . ?
C3 C2 S1 110.4(2) . . ?
C1 C2 S1 119.3(2) . . ?
C2 C3 C4 112.6(2) . . ?
C2 C3 C12 125.8(2) . . ?
C4 C3 C12 121.5(2) . . ?
C5 C4 C3 114.0(2) . . ?
C5 C4 H4 123.0 . . ?
C3 C4 H4 123.0 . . ?
C4 C5 C6 127.8(2) . . ?
C4 C5 S1 110.1(2) . . ?
C6 C5 S1 122.1(2) . . ?
C7 C6 C11 118.1(3) . . ?
C7 C6 C5 120.4(3) . . ?
C11 C6 C5 121.4(3) . . ?
C8 C7 C6 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C9 C8 C7 120.5(3) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 119.9(4) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 120.4(4) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C6 120.5(3) . . ?
C10 C11 H11 119.8 . . ?
C6 C11 H11 119.8 . . ?
C13 C12 C17 117.8(2) . . ?
C13 C12 C3 119.3(2) . . ?
C17 C12 C3 122.8(2) . . ?
F1 C13 C14 117.6(2) . . ?
F1 C13 C12 119.6(3) . . ?
C14 C13 C12 122.8(3) . . ?
F2 C14 C13 120.8(3) . . ?
F2 C14 C15 119.7(3) . . ?
C13 C14 C15 119.5(2) . . ?
F3 C15 C14 120.1(3) . . ?
F3 C15 C16 120.6(3) . . ?
C14 C15 C16 119.2(3) . . ?
F4 C16 C15 117.2(3) . . ?
F4 C16 C17 120.4(2) . . ?
C15 C16 C17 122.3(3) . . ?
C16 C17 C12 118.3(2) . . ?
C16 C17 C20 120.8(2) . . ?
C12 C17 C20 120.8(2) . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C18 129.8(3) . . ?
C20 C19 S2 110.5(2) . . ?
C18 C19 S2 119.7(2) . . ?
C19 C20 C21 112.6(2) . . ?
C19 C20 C17 125.4(3) . . ?
C21 C20 C17 122.0(2) . . ?
C22 C21 C20 114.1(2) . . ?
C22 C21 H21 123.0 . . ?
C20 C21 H21 123.0 . . ?
C21 C22 C23 128.5(2) . . ?
C21 C22 S2 109.8(2) . . ?
C23 C22 S2 121.62(19) . . ?
C24 C23 C28 118.2(3) . . ?
C24 C23 C22 120.8(2) . . ?
C28 C23 C22 121.0(3) . . ?
C25 C24 C23 120.6(3) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C26 C25 C24 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C27 C26 C25 119.3(3) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 120.7(3) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C27 C28 C23 120.6(3) . . ?
C27 C28 H28 119.7 . . ?
C23 C28 H28 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 S1 C2 C3 0.3(2) . . . . ?
C5 S1 C2 C1 179.4(2) . . . . ?
C1 C2 C3 C4 179.7(3) . . . . ?
S1 C2 C3 C4 -1.4(3) . . . . ?
C1 C2 C3 C12 -4.8(4) . . . . ?
S1 C2 C3 C12 174.1(2) . . . . ?
C2 C3 C4 C5 2.1(3) . . . . ?
C12 C3 C4 C5 -173.6(2) . . . . ?
C3 C4 C5 C6 175.0(3) . . . . ?
C3 C4 C5 S1 -1.8(3) . . . . ?
C2 S1 C5 C4 0.8(2) . . . . ?
C2 S1 C5 C6 -176.2(2) . . . . ?
C4 C5 C6 C7 30.7(5) . . . . ?
S1 C5 C6 C7 -152.9(2) . . . . ?
C4 C5 C6 C11 -145.9(3) . . . . ?
S1 C5 C6 C11 30.5(4) . . . . ?
C11 C6 C7 C8 1.2(5) . . . . ?
C5 C6 C7 C8 -175.6(3) . . . . ?
C6 C7 C8 C9 -1.2(5) . . . . ?
C7 C8 C9 C10 0.4(6) . . . . ?
C8 C9 C10 C11 0.3(7) . . . . ?
C9 C10 C11 C6 -0.2(6) . . . . ?
C7 C6 C11 C10 -0.5(5) . . . . ?
C5 C6 C11 C10 176.2(3) . . . . ?
C2 C3 C12 C13 129.2(3) . . . . ?
C4 C3 C12 C13 -55.7(3) . . . . ?
C2 C3 C12 C17 -54.7(4) . . . . ?
C4 C3 C12 C17 120.4(3) . . . . ?
C17 C12 C13 F1 -178.5(2) . . . . ?
C3 C12 C13 F1 -2.2(4) . . . . ?
C17 C12 C13 C14 2.0(4) . . . . ?
C3 C12 C13 C14 178.3(2) . . . . ?
F1 C13 C14 F2 0.8(4) . . . . ?
C12 C13 C14 F2 -179.7(2) . . . . ?
F1 C13 C14 C15 -179.6(2) . . . . ?
C12 C13 C14 C15 -0.1(4) . . . . ?
F2 C14 C15 F3 0.1(4) . . . . ?
C13 C14 C15 F3 -179.4(3) . . . . ?
F2 C14 C15 C16 178.5(3) . . . . ?
C13 C14 C15 C16 -1.0(4) . . . . ?
F3 C15 C16 F4 2.3(4) . . . . ?
C14 C15 C16 F4 -176.0(3) . . . . ?
F3 C15 C16 C17 178.7(3) . . . . ?
C14 C15 C16 C17 0.3(4) . . . . ?
F4 C16 C17 C12 177.8(2) . . . . ?
C15 C16 C17 C12 1.6(4) . . . . ?
F4 C16 C17 C20 2.2(4) . . . . ?
C15 C16 C17 C20 -174.0(3) . . . . ?
C13 C12 C17 C16 -2.6(4) . . . . ?
C3 C12 C17 C16 -178.8(2) . . . . ?
C13 C12 C17 C20 173.0(2) . . . . ?
C3 C12 C17 C20 -3.2(4) . . . . ?
C22 S2 C19 C20 -0.4(2) . . . . ?
C22 S2 C19 C18 -179.4(2) . . . . ?
C18 C19 C20 C21 179.6(3) . . . . ?
S2 C19 C20 C21 0.8(3) . . . . ?
C18 C19 C20 C17 2.8(5) . . . . ?
S2 C19 C20 C17 -176.1(2) . . . . ?
C16 C17 C20 C19 -55.2(4) . . . . ?
C12 C17 C20 C19 129.4(3) . . . . ?
C16 C17 C20 C21 128.3(3) . . . . ?
C12 C17 C20 C21 -47.2(3) . . . . ?
C19 C20 C21 C22 -0.8(3) . . . . ?
C17 C20 C21 C22 176.2(2) . . . . ?
C20 C21 C22 C23 -179.1(2) . . . . ?
C20 C21 C22 S2 0.5(3) . . . . ?
C19 S2 C22 C21 0.0(2) . . . . ?
C19 S2 C22 C23 179.5(2) . . . . ?
C21 C22 C23 C24 17.5(4) . . . . ?
S2 C22 C23 C24 -161.9(2) . . . . ?
C21 C22 C23 C28 -163.2(3) . . . . ?
S2 C22 C23 C28 17.3(3) . . . . ?
C28 C23 C24 C25 1.4(4) . . . . ?
C22 C23 C24 C25 -179.3(3) . . . . ?
C23 C24 C25 C26 -1.5(5) . . . . ?
C24 C25 C26 C27 1.0(5) . . . . ?
C25 C26 C27 C28 -0.6(5) . . . . ?
C26 C27 C28 C23 0.5(5) . . . . ?
C24 C23 C28 C27 -0.9(4) . . . . ?
C22 C23 C28 C27 179.8(3) . . . . ?

_refine_diff_density_max         0.190
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.043



