# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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_ephjwd220921
_database_code_depnum_ccdc_archive 'CCDC 2253044'
loop_
_audit_author_name
_audit_author_address
'Nathalie Gruber'
;Service de Radiocristallographie Federation de chimie Le Bel, University of Strasbourg
France
;
_audit_update_record             
;
2023-03-31 deposited with the CCDC.	2023-10-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H14 S2'
_chemical_formula_sum            'C16 H14 S2'
_chemical_formula_weight         270.39

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'
S S 0.1246 0.1234 '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                   5.93940(10)
_cell_length_b                   17.7242(4)
_cell_length_c                   25.3518(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.7350(10)
_cell_angle_gamma                90
_cell_volume                     2655.45(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9384
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      27.90

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_F_000             1136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.379
_shelx_estimated_absorpt_T_min   0.928
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7145
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Mo-ImuS 3.0 microfocus tube'
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       'φ and ω shuterless scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51644
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.982
_diffrn_reflns_theta_max         27.939
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6355
_reflns_number_gt                5805
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0424P)²+1.9257P] 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         6355
_refine_ls_number_parameters     323
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0907
_refine_ls_wR_factor_gt          0.0874
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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
C1 C 0.6263(2) 0.06666(8) 0.37815(5) 0.0172(3) Uani 1 1 d . . . . .
C2 C 0.7467(3) 0.00138(8) 0.37485(7) 0.0254(3) Uani 1 1 d . . . . .
H2 H 0.880700 -0.002401 0.357450 0.031 Uiso 1 1 calc R U . . .
C3 C 0.4105(2) -0.01838(8) 0.42363(5) 0.01953(19) Uani 1 1 d . . . . .
S1 S 0.62923(7) -0.07278(2) 0.40555(2) 0.03022(10) Uani 1 1 d . . . . .
C4 C 0.4265(2) 0.05453(8) 0.40633(5) 0.01953(19) Uani 1 1 d . . . . .
H4 H 0.319672 0.092835 0.412022 0.023 Uiso 1 1 calc R U . . .
C5 C 0.2375(3) -0.05086(10) 0.45637(6) 0.0297(3) Uani 1 1 d . . . . .
H5A H 0.119925 -0.013149 0.460551 0.045 Uiso 1 1 calc R U . . .
H5B H 0.310571 -0.065068 0.491325 0.045 Uiso 1 1 calc R U . . .
H5C H 0.168879 -0.095594 0.438628 0.045 Uiso 1 1 calc R U . . .
C6 C 0.6973(2) 0.14042(7) 0.35819(5) 0.0164(2) Uani 1 1 d . . . . .
C7 C 0.5946(2) 0.20755(7) 0.37247(5) 0.0167(3) Uani 1 1 d . . . . .
H7 H 0.470562 0.204955 0.393333 0.020 Uiso 1 1 calc R U . . .
C8 C 0.6693(2) 0.27845(8) 0.35692(5) 0.0166(2) Uani 1 1 d . . . . .
C9 C 0.8496(2) 0.28096(8) 0.32518(6) 0.0208(3) Uani 1 1 d . . . . .
H9 H 0.902225 0.328255 0.313750 0.025 Uiso 1 1 calc R U . . .
C10 C 0.9516(2) 0.21490(8) 0.31036(6) 0.0224(3) Uani 1 1 d . . . . .
H10 H 1.073838 0.217443 0.288950 0.027 Uiso 1 1 calc R U . . .
C11 C 0.8772(2) 0.14515(8) 0.32644(5) 0.0195(3) Uani 1 1 d . . . . .
H11 H 0.948405 0.100384 0.315902 0.023 Uiso 1 1 calc R U . . .
C12 C 0.5720(2) 0.34893(8) 0.37605(5) 0.0165(2) Uani 1 1 d . . . . .
C13 C 0.6677(2) 0.41842(8) 0.37164(6) 0.0200(3) Uani 1 1 d . . . . .
H13 H 0.796022 0.427545 0.353003 0.024 Uiso 1 1 calc R U . . .
S2 S 0.53058(6) 0.48732(2) 0.40343(2) 0.02247(9) Uani 1 1 d . . . . .
C14 C 0.3355(2) 0.42389(8) 0.42363(5) 0.0192(3) Uani 1 1 d . . . . .
C15 C 0.3765(2) 0.35319(8) 0.40565(5) 0.0194(3) Uani 1 1 d . . . . .
H15 H 0.285320 0.310744 0.411969 0.023 Uiso 1 1 calc R U . . .
C16 C 0.1586(3) 0.44846(9) 0.45807(6) 0.0265(3) Uani 1 1 d . . . . .
H16A H 0.049561 0.407487 0.460827 0.040 Uiso 1 1 calc R U . . .
H16B H 0.079823 0.492965 0.442463 0.040 Uiso 1 1 calc R U . . .
H16C H 0.230411 0.461023 0.493463 0.040 Uiso 1 1 calc R U . . .
C17 C 0.9548(2) 0.48759(7) 0.26122(5) 0.0170(3) Uani 1 1 d . . . . .
C18 C 0.8284(2) 0.44022(8) 0.22284(5) 0.0187(3) Uani 1 1 d . . . . .
H18 H 0.676542 0.450541 0.209368 0.022 Uiso 1 1 calc R U . . .
C19 C 0.9468(2) 0.37858(8) 0.20729(6) 0.0184(3) Uani 1 1 d . . . . .
S3 S 1.21930(6) 0.37902(2) 0.24032(2) 0.02172(9) Uani 1 1 d . . . . .
C20 C 1.1700(2) 0.46059(8) 0.27376(6) 0.0203(3) Uani 1 1 d . . . . .
H20 H 1.279318 0.484365 0.298191 0.024 Uiso 1 1 calc R U . . .
C21 C 0.8680(3) 0.31709(9) 0.17081(6) 0.0287(3) Uani 1 1 d . . . . .
H21A H 0.710517 0.326361 0.156902 0.043 Uiso 1 1 calc R U . . .
H21B H 0.878207 0.268952 0.189911 0.043 Uiso 1 1 calc R U . . .
H21C H 0.962970 0.315112 0.141370 0.043 Uiso 1 1 calc R U . . .
C22 C 0.8585(2) 0.55518(7) 0.28499(5) 0.0167(2) Uani 1 1 d . . . . .
C23 C 0.6643(2) 0.58997(8) 0.26024(6) 0.0217(3) Uani 1 1 d . . . . .
H23 H 0.595850 0.570933 0.227452 0.026 Uiso 1 1 calc R U . . .
C24 C 0.5713(3) 0.65214(9) 0.28333(6) 0.0255(3) Uani 1 1 d . . . . .
H24 H 0.440440 0.675644 0.266019 0.031 Uiso 1 1 calc R U . . .
C25 C 0.6676(2) 0.68028(8) 0.33144(6) 0.0221(3) Uani 1 1 d . . . . .
H25 H 0.601779 0.722665 0.346939 0.026 Uiso 1 1 calc R U . . .
C26 C 0.8617(2) 0.64646(7) 0.35730(5) 0.0166(2) Uani 1 1 d . . . . .
C27 C 0.9551(2) 0.58434(7) 0.33348(5) 0.0163(2) Uani 1 1 d . . . . .
H27 H 1.087231 0.561289 0.350544 0.020 Uiso 1 1 calc R U . . .
C28 C 0.9659(2) 0.67765(7) 0.40815(5) 0.0165(2) Uani 1 1 d . . . . .
C29 C 1.1868(2) 0.66776(8) 0.42805(6) 0.0207(3) Uani 1 1 d . . . . .
H29 H 1.291878 0.637466 0.411658 0.025 Uiso 1 1 calc R U . . .
S4 S 1.25159(6) 0.71659(2) 0.48617(2) 0.02466(9) Uani 1 1 d . . . . .
C30 C 0.9813(2) 0.75250(8) 0.48482(5) 0.0189(3) Uani 1 1 d . . . . .
C31 C 0.8484(2) 0.72651(8) 0.44149(5) 0.0179(3) Uani 1 1 d . . . . .
H31 H 0.693253 0.739478 0.434093 0.021 Uiso 1 1 calc R U . . .
C32 C 0.9150(3) 0.80532(9) 0.52680(6) 0.0246(3) Uani 1 1 d . . . . .
H32A H 0.990264 0.854037 0.523400 0.037 Uiso 1 1 calc R U . . .
H32B H 0.960886 0.783904 0.561875 0.037 Uiso 1 1 calc R U . . .
H32C H 0.750630 0.812545 0.522578 0.037 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
C1 C2 1.3672(19) . ?
C1 C4 1.4612(19) . ?
C1 C6 1.4782(18) . ?
C2 S1 1.7114(15) . ?
C2 H2 0.9500 . ?
C3 C4 1.3709(19) . ?
C3 C5 1.499(2) . ?
C3 S1 1.7165(15) . ?
C4 H4 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.4009(18) . ?
C6 C11 1.4031(18) . ?
C7 C8 1.4023(18) . ?
C7 H7 0.9500 . ?
C8 C9 1.4031(19) . ?
C8 C12 1.4784(18) . ?
C9 C10 1.3872(19) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(2) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.3655(19) . ?
C12 C15 1.4461(18) . ?
C13 S2 1.7132(14) . ?
C13 H13 0.9500 . ?
S2 C14 1.7285(15) . ?
C14 C15 1.3637(19) . ?
C14 C16 1.4965(19) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C20 1.3722(19) . ?
C17 C18 1.4383(18) . ?
C17 C22 1.4812(18) . ?
C18 C19 1.3778(19) . ?
C18 H18 0.9500 . ?
C19 C21 1.475(2) . ?
C19 S3 1.7463(15) . ?
S3 C20 1.7159(14) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.3996(19) . ?
C22 C27 1.4023(18) . ?
C23 C24 1.388(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.4024(19) . ?
C25 H25 0.9500 . ?
C26 C27 1.3970(18) . ?
C26 C28 1.4803(18) . ?
C27 H27 0.9500 . ?
C28 C29 1.3687(19) . ?
C28 C31 1.4386(18) . ?
C29 S4 1.7192(14) . ?
C29 H29 0.9500 . ?
S4 C30 1.7242(15) . ?
C30 C31 1.3671(19) . ?
C30 C32 1.4992(19) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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
C2 C1 C4 111.14(12) . . ?
C2 C1 C6 123.98(13) . . ?
C4 C1 C6 124.80(12) . . ?
C1 C2 S1 112.50(11) . . ?
C1 C2 H2 123.7 . . ?
S1 C2 H2 123.7 . . ?
C4 C3 C5 127.76(14) . . ?
C4 C3 S1 111.45(11) . . ?
C5 C3 S1 120.73(11) . . ?
C2 S1 C3 92.51(7) . . ?
C3 C4 C1 112.38(13) . . ?
C3 C4 H4 123.8 . . ?
C1 C4 H4 123.8 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 118.27(12) . . ?
C7 C6 C1 121.09(12) . . ?
C11 C6 C1 120.57(12) . . ?
C6 C7 C8 122.03(12) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 H7 119.0 . . ?
C7 C8 C9 118.08(12) . . ?
C7 C8 C12 121.34(12) . . ?
C9 C8 C12 120.46(12) . . ?
C10 C9 C8 120.50(13) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.78(13) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C6 120.33(13) . . ?
C10 C11 H11 119.8 . . ?
C6 C11 H11 119.8 . . ?
C13 C12 C15 110.95(12) . . ?
C13 C12 C8 123.78(12) . . ?
C15 C12 C8 125.07(12) . . ?
C12 C13 S2 112.53(10) . . ?
C12 C13 H13 123.7 . . ?
S2 C13 H13 123.7 . . ?
C13 S2 C14 92.29(7) . . ?
C15 C14 C16 128.46(13) . . ?
C15 C14 S2 110.55(10) . . ?
C16 C14 S2 120.94(11) . . ?
C14 C15 C12 113.64(13) . . ?
C14 C15 H15 123.2 . . ?
C12 C15 H15 123.2 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20 C17 C18 111.34(12) . . ?
C20 C17 C22 125.20(12) . . ?
C18 C17 C22 123.42(12) . . ?
C19 C18 C17 114.19(13) . . ?
C19 C18 H18 122.9 . . ?
C17 C18 H18 122.9 . . ?
C18 C19 C21 128.77(14) . . ?
C18 C19 S3 109.53(11) . . ?
C21 C19 S3 121.65(11) . . ?
C20 S3 C19 92.57(7) . . ?
C17 C20 S3 112.36(11) . . ?
C17 C20 H20 123.8 . . ?
S3 C20 H20 123.8 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 118.50(12) . . ?
C23 C22 C17 120.54(12) . . ?
C27 C22 C17 120.93(12) . . ?
C24 C23 C22 120.35(13) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 120.66(13) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 120.32(13) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C27 C26 C25 118.55(12) . . ?
C27 C26 C28 121.42(12) . . ?
C25 C26 C28 120.02(12) . . ?
C26 C27 C22 121.61(12) . . ?
C26 C27 H27 119.2 . . ?
C22 C27 H27 119.2 . . ?
C29 C28 C31 111.35(12) . . ?
C29 C28 C26 125.11(12) . . ?
C31 C28 C26 123.44(12) . . ?
C28 C29 S4 112.07(10) . . ?
C28 C29 H29 124.0 . . ?
S4 C29 H29 124.0 . . ?
C29 S4 C30 92.32(7) . . ?
C31 C30 C32 127.55(13) . . ?
C31 C30 S4 110.68(10) . . ?
C32 C30 S4 121.76(11) . . ?
C30 C31 C28 113.57(12) . . ?
C30 C31 H31 123.2 . . ?
C28 C31 H31 123.2 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
C4 C1 C2 S1 -1.13(16) . . . . ?
C6 C1 C2 S1 175.85(11) . . . . ?
C1 C2 S1 C3 0.49(13) . . . . ?
C4 C3 S1 C2 0.34(12) . . . . ?
C5 C3 S1 C2 -177.17(13) . . . . ?
C5 C3 C4 C1 176.26(14) . . . . ?
S1 C3 C4 C1 -1.03(15) . . . . ?
C2 C1 C4 C3 1.39(17) . . . . ?
C6 C1 C4 C3 -175.55(12) . . . . ?
C2 C1 C6 C7 -166.26(14) . . . . ?
C4 C1 C6 C7 10.3(2) . . . . ?
C2 C1 C6 C11 10.6(2) . . . . ?
C4 C1 C6 C11 -172.82(13) . . . . ?
C11 C6 C7 C8 -1.3(2) . . . . ?
C1 C6 C7 C8 175.63(12) . . . . ?
C6 C7 C8 C9 1.3(2) . . . . ?
C6 C7 C8 C12 -174.75(12) . . . . ?
C7 C8 C9 C10 -0.8(2) . . . . ?
C12 C8 C9 C10 175.36(13) . . . . ?
C8 C9 C10 C11 0.2(2) . . . . ?
C9 C10 C11 C6 -0.2(2) . . . . ?
C7 C6 C11 C10 0.7(2) . . . . ?
C1 C6 C11 C10 -176.25(13) . . . . ?
C7 C8 C12 C13 165.73(14) . . . . ?
C9 C8 C12 C13 -10.3(2) . . . . ?
C7 C8 C12 C15 -8.7(2) . . . . ?
C9 C8 C12 C15 175.32(13) . . . . ?
C15 C12 C13 S2 1.29(15) . . . . ?
C8 C12 C13 S2 -173.81(10) . . . . ?
C12 C13 S2 C14 -0.42(12) . . . . ?
C13 S2 C14 C15 -0.62(11) . . . . ?
C13 S2 C14 C16 177.00(12) . . . . ?
C16 C14 C15 C12 -175.92(13) . . . . ?
S2 C14 C15 C12 1.48(15) . . . . ?
C13 C12 C15 C14 -1.81(17) . . . . ?
C8 C12 C15 C14 173.22(13) . . . . ?
C20 C17 C18 C19 0.47(17) . . . . ?
C22 C17 C18 C19 -177.58(12) . . . . ?
C17 C18 C19 C21 177.08(14) . . . . ?
C17 C18 C19 S3 -0.23(15) . . . . ?
C18 C19 S3 C20 -0.04(11) . . . . ?
C21 C19 S3 C20 -177.58(13) . . . . ?
C18 C17 C20 S3 -0.48(15) . . . . ?
C22 C17 C20 S3 177.53(10) . . . . ?
C19 S3 C20 C17 0.31(11) . . . . ?
C20 C17 C22 C23 162.51(14) . . . . ?
C18 C17 C22 C23 -19.7(2) . . . . ?
C20 C17 C22 C27 -19.5(2) . . . . ?
C18 C17 C22 C27 158.29(13) . . . . ?
C27 C22 C23 C24 0.3(2) . . . . ?
C17 C22 C23 C24 178.36(13) . . . . ?
C22 C23 C24 C25 -0.6(2) . . . . ?
C23 C24 C25 C26 0.4(2) . . . . ?
C24 C25 C26 C27 0.2(2) . . . . ?
C24 C25 C26 C28 178.88(13) . . . . ?
C25 C26 C27 C22 -0.5(2) . . . . ?
C28 C26 C27 C22 -179.20(12) . . . . ?
C23 C22 C27 C26 0.3(2) . . . . ?
C17 C22 C27 C26 -177.77(12) . . . . ?
C27 C26 C28 C29 21.7(2) . . . . ?
C25 C26 C28 C29 -156.98(14) . . . . ?
C27 C26 C28 C31 -162.23(13) . . . . ?
C25 C26 C28 C31 19.1(2) . . . . ?
C31 C28 C29 S4 0.08(15) . . . . ?
C26 C28 C29 S4 176.57(10) . . . . ?
C28 C29 S4 C30 -0.49(12) . . . . ?
C29 S4 C30 C31 0.78(11) . . . . ?
C29 S4 C30 C32 -178.76(12) . . . . ?
C32 C30 C31 C28 178.63(13) . . . . ?
S4 C30 C31 C28 -0.88(15) . . . . ?
C29 C28 C31 C30 0.52(17) . . . . ?
C26 C28 C31 C30 -176.04(12) . . . . ?

_refine_diff_density_max         0.573
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.052

