# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_a200710b
_database_code_depnum_ccdc_archive 'CCDC 2075410'
loop_
_audit_author_name
_audit_author_address
'Dawei Tian'
;Tianjin Normal University
China
;
_audit_update_record             
;
2021-04-05 deposited with the CCDC.	2021-05-25 downloaded from the CCDC.
;
_audit_creation_date             2020-07-13
_audit_creation_method           
;
Olex2 1.2-beta
(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         'C16 H10 S'
_chemical_formula_sum            'C16 H10 S'
_chemical_formula_weight         234.30
_chemical_absolute_configuration ?
_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'
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                   6.1910(9)
_cell_length_b                   23.723(3)
_cell_length_c                   7.8254(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.872(13)
_cell_angle_gamma                90
_cell_volume                     1149.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1871
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0470
_cell_measurement_theta_min      2.5870
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.251
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0953
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5671
_diffrn_reflns_point_group_measured_fraction_full 0.854
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.603
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5479
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  44.00   1.00   84.73    --   11.16 -99.00 120.00   63
  2  ω    -27.00  24.00   1.00   84.73    --   11.16 -57.00-150.00   51
  3  ω    -33.00  16.00   1.00   69.73    --   11.16 -38.00  60.00   49
  4  ω    -63.00 -11.00   1.00   69.73    --   11.16 -77.00-150.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0390827000
_diffrn_orient_matrix_UB_12      0.0133622000
_diffrn_orient_matrix_UB_13      0.0754925000
_diffrn_orient_matrix_UB_21      0.0941024000
_diffrn_orient_matrix_UB_22      0.0085676000
_diffrn_orient_matrix_UB_23      -0.0434850000
_diffrn_orient_matrix_UB_31      -0.0524306000
_diffrn_orient_matrix_UB_32      0.0253371000
_diffrn_orient_matrix_UB_33      -0.0250307000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.667
_reflns_Friedel_fraction_full    0.702
_reflns_Friedel_fraction_max     0.702
_reflns_number_gt                2311
_reflns_number_total             3468
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Flack x determined using 650 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3468
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0628
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1430
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C4(H4), C3(H3), C16(H16), C9(H9), C14(H14), C13(H13),
 C12(H12), C11(H11), C22(H22), C21(H21), C20(H20), C19(H19), C32(H32), C25(H25),
  C30(H30), C29(H29), C28(H28), C27(H27)
2.b Fitted hexagon refined as free rotating group:
 C1(C6,C5,C4,C3,C2), C8(C7,C16,C15,C10,C9), C17(C22,C21,C20,C19,C18), C24(C23,
 C32,C31,C26,C25)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.3404(3) 0.44087(9) 0.1733(2) 0.0604(6) Uani 1 1 d . . . . .
C1 C 0.5243(7) 0.38936(18) 0.1202(6) 0.0481(19) Uani 1 1 d . . . . .
C6 C 0.5027(8) 0.3320(2) 0.1521(6) 0.064(3) Uani 1 1 d G . . . .
H6 H 0.381119 0.318575 0.207314 0.077 Uiso 1 1 calc R . . . .
C5 C 0.6628(10) 0.29477(14) 0.1016(7) 0.070(3) Uani 1 1 d G . . . .
H5 H 0.648368 0.256400 0.122930 0.084 Uiso 1 1 calc R . . . .
C4 C 0.8446(9) 0.3149(2) 0.0191(7) 0.067(2) Uani 1 1 d G . . . .
H4 H 0.951698 0.289938 -0.014772 0.080 Uiso 1 1 calc R . . . .
C3 C 0.8662(7) 0.3722(2) -0.0129(6) 0.053(2) Uani 1 1 d G . . . .
H3 H 0.987781 0.385650 -0.068090 0.064 Uiso 1 1 calc R . . . .
C2 C 0.7061(8) 0.40946(15) 0.0377(6) 0.0461(19) Uani 1 1 d G . . . .
C8 C 0.5099(7) 0.49284(17) 0.0956(5) 0.0435(18) Uani 1 1 d . . . . .
C7 C 0.6960(7) 0.47159(14) 0.0221(5) 0.0415(17) Uani 1 1 d G . . . .
C16 C 0.8491(6) 0.5082(2) -0.0434(5) 0.0475(19) Uani 1 1 d G . . . .
H16 H 0.973634 0.494020 -0.092540 0.057 Uiso 1 1 calc R . . . .
C15 C 0.8161(7) 0.56613(18) -0.0355(6) 0.0434(19) Uani 1 1 d G . . . .
C10 C 0.6300(8) 0.58737(14) 0.0379(6) 0.0451(18) Uani 1 1 d G . . . .
C9 C 0.4769(7) 0.55073(18) 0.1035(6) 0.049(2) Uani 1 1 d G . . . .
H9 H 0.352368 0.564944 0.152609 0.058 Uiso 1 1 calc R . . . .
C14 C 0.9740(14) 0.6038(3) -0.0983(9) 0.056(2) Uani 1 1 d . . . . .
H14 H 1.097891 0.589535 -0.148239 0.067 Uiso 1 1 calc R . . . .
C13 C 0.9469(16) 0.6607(3) -0.0865(11) 0.068(2) Uani 1 1 d . . . . .
H13 H 1.050784 0.685146 -0.128341 0.082 Uiso 1 1 calc R . . . .
C12 C 0.7577(16) 0.6820(3) -0.0094(11) 0.068(2) Uani 1 1 d . . . . .
H12 H 0.739369 0.720769 0.000277 0.081 Uiso 1 1 calc R . . . .
C11 C 0.6045(14) 0.6474(3) 0.0500(10) 0.059(2) Uani 1 1 d . . . . .
H11 H 0.481329 0.662319 0.099160 0.070 Uiso 1 1 calc R . . . .
S2 S -0.1509(3) 0.46077(9) 0.4423(3) 0.0628(6) Uani 1 1 d . . . . .
C17 C 0.0317(7) 0.4143(2) 0.5332(6) 0.0503(19) Uani 1 1 d . . . . .
C22 C 0.0058(8) 0.3562(2) 0.5424(6) 0.062(2) Uani 1 1 d G . . . .
H22 H -0.118988 0.339433 0.498314 0.074 Uiso 1 1 calc R . . . .
C21 C 0.1664(10) 0.32304(15) 0.6173(7) 0.075(3) Uani 1 1 d G . . . .
H21 H 0.149058 0.284154 0.623404 0.090 Uiso 1 1 calc R . . . .
C20 C 0.3529(9) 0.3480(2) 0.6831(6) 0.063(2) Uani 1 1 d G . . . .
H20 H 0.460336 0.325878 0.733272 0.075 Uiso 1 1 calc R . . . .
C19 C 0.3788(7) 0.4062(2) 0.6740(6) 0.055(2) Uani 1 1 d G . . . .
H19 H 0.503571 0.422882 0.718051 0.066 Uiso 1 1 calc R . . . .
C18 C 0.2182(8) 0.43928(15) 0.5991(6) 0.0430(16) Uani 1 1 d G . . . .
C24 C 0.0269(7) 0.51613(17) 0.4783(6) 0.0474(19) Uani 1 1 d . . . . .
C23 C 0.2147(8) 0.50034(14) 0.5653(6) 0.0448(18) Uani 1 1 d G . . . .
C32 C 0.3737(7) 0.54018(19) 0.6011(5) 0.0461(19) Uani 1 1 d G . . . .
H32 H 0.499350 0.529616 0.659272 0.055 Uiso 1 1 calc R . . . .
C31 C 0.3448(7) 0.59582(17) 0.5499(6) 0.0450(18) Uani 1 1 d G . . . .
C26 C 0.1569(9) 0.61162(14) 0.4630(6) 0.0488(19) Uani 1 1 d G . . . .
C25 C -0.0020(7) 0.57177(19) 0.4271(6) 0.055(2) Uani 1 1 d G . . . .
H25 H -0.127715 0.582341 0.368930 0.066 Uiso 1 1 calc R . . . .
C30 C 0.5040(14) 0.6379(3) 0.5844(10) 0.060(2) Uani 1 1 d . . . . .
H30 H 0.629573 0.628224 0.644210 0.072 Uiso 1 1 calc R . . . .
C29 C 0.4753(19) 0.6914(4) 0.5315(11) 0.074(3) Uani 1 1 d . . . . .
H29 H 0.581229 0.718170 0.554971 0.088 Uiso 1 1 calc R . . . .
C28 C 0.2863(18) 0.7072(4) 0.4408(12) 0.075(3) Uani 1 1 d . . . . .
H28 H 0.269004 0.744288 0.404253 0.090 Uiso 1 1 calc R . . . .
C27 C 0.1304(16) 0.6689(3) 0.4069(11) 0.071(3) Uani 1 1 d . . . . .
H27 H 0.005808 0.679536 0.347330 0.086 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
S1 C1 1.725(4) . ?
S1 C8 1.735(4) . ?
C1 C6 1.3900 . ?
C1 C2 1.3900 . ?
C6 H6 0.9300 . ?
C6 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C2 1.3900 . ?
C2 C7 1.480(4) . ?
C8 C7 1.3900 . ?
C8 C9 1.3900 . ?
C7 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C15 1.3900 . ?
C15 C10 1.3900 . ?
C15 C14 1.418(8) . ?
C10 C9 1.3900 . ?
C10 C11 1.435(8) . ?
C9 H9 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.362(10) . ?
C13 H13 0.9300 . ?
C13 C12 1.419(12) . ?
C12 H12 0.9300 . ?
C12 C11 1.343(11) . ?
C11 H11 0.9300 . ?
S2 C17 1.725(5) . ?
S2 C24 1.734(4) . ?
C17 C22 1.3900 . ?
C17 C18 1.3900 . ?
C22 H22 0.9300 . ?
C22 C21 1.3900 . ?
C21 H21 0.9300 . ?
C21 C20 1.3900 . ?
C20 H20 0.9300 . ?
C20 C19 1.3900 . ?
C19 H19 0.9300 . ?
C19 C18 1.3900 . ?
C18 C23 1.473(5) . ?
C24 C23 1.3900 . ?
C24 C25 1.3900 . ?
C23 C32 1.3900 . ?
C32 H32 0.9300 . ?
C32 C31 1.3900 . ?
C31 C26 1.3900 . ?
C31 C30 1.426(9) . ?
C26 C25 1.3900 . ?
C26 C27 1.436(8) . ?
C25 H25 0.9300 . ?
C30 H30 0.9300 . ?
C30 C29 1.345(10) . ?
C29 H29 0.9300 . ?
C29 C28 1.410(13) . ?
C28 H28 0.9300 . ?
C28 C27 1.350(12) . ?
C27 H27 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
C1 S1 C8 90.8(2) . . ?
C6 C1 S1 125.7(3) . . ?
C6 C1 C2 120.0 . . ?
C2 C1 S1 114.3(3) . . ?
C1 C6 H6 120.0 . . ?
C1 C6 C5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C1 C2 C7 110.3(4) . . ?
C3 C2 C1 120.0 . . ?
C3 C2 C7 129.7(4) . . ?
C7 C8 S1 113.4(3) . . ?
C7 C8 C9 120.0 . . ?
C9 C8 S1 126.6(3) . . ?
C8 C7 C2 111.2(4) . . ?
C8 C7 C16 120.0 . . ?
C16 C7 C2 128.7(4) . . ?
C7 C16 H16 120.0 . . ?
C15 C16 C7 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C15 C10 120.0 . . ?
C16 C15 C14 120.3(4) . . ?
C10 C15 C14 119.6(4) . . ?
C15 C10 C9 120.0 . . ?
C15 C10 C11 118.6(5) . . ?
C9 C10 C11 121.3(5) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C15 C14 H14 119.5 . . ?
C13 C14 C15 120.9(8) . . ?
C13 C14 H14 119.5 . . ?
C14 C13 H13 120.5 . . ?
C14 C13 C12 119.0(9) . . ?
C12 C13 H13 120.5 . . ?
C13 C12 H12 119.3 . . ?
C11 C12 C13 121.4(8) . . ?
C11 C12 H12 119.3 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.3(7) . . ?
C12 C11 H11 119.8 . . ?
C17 S2 C24 90.4(3) . . ?
C22 C17 S2 125.4(3) . . ?
C22 C17 C18 120.0 . . ?
C18 C17 S2 114.6(3) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 C17 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C17 C18 C23 110.1(4) . . ?
C19 C18 C17 120.0 . . ?
C19 C18 C23 129.8(4) . . ?
C23 C24 S2 113.6(3) . . ?
C23 C24 C25 120.0 . . ?
C25 C24 S2 126.4(3) . . ?
C24 C23 C18 111.3(4) . . ?
C32 C23 C18 128.6(4) . . ?
C32 C23 C24 120.0 . . ?
C23 C32 H32 120.0 . . ?
C23 C32 C31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C31 C30 121.6(5) . . ?
C26 C31 C32 120.0 . . ?
C26 C31 C30 118.4(5) . . ?
C31 C26 C27 119.7(5) . . ?
C25 C26 C31 120.0 . . ?
C25 C26 C27 120.3(5) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C31 C30 H30 119.5 . . ?
C29 C30 C31 120.9(8) . . ?
C29 C30 H30 119.5 . . ?
C30 C29 H29 119.6 . . ?
C30 C29 C28 120.8(10) . . ?
C28 C29 H29 119.6 . . ?
C29 C28 H28 119.9 . . ?
C27 C28 C29 120.3(9) . . ?
C27 C28 H28 119.9 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0(8) . . ?
C28 C27 H27 120.0 . . ?

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
S1 C1 C6 C5 179.6(4) . . . . ?
S1 C1 C2 C3 -179.6(4) . . . . ?
S1 C1 C2 C7 1.9(4) . . . . ?
S1 C8 C7 C2 -2.9(4) . . . . ?
S1 C8 C7 C16 -179.0(3) . . . . ?
S1 C8 C9 C10 178.8(4) . . . . ?
C1 S1 C8 C7 3.4(3) . . . . ?
C1 S1 C8 C9 -175.5(3) . . . . ?
C1 C6 C5 C4 0.0 . . . . ?
C1 C2 C7 C8 0.7(4) . . . . ?
C1 C2 C7 C16 176.3(3) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C6 C1 C2 C7 -178.5(4) . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C4 C3 C2 C1 0.0 . . . . ?
C4 C3 C2 C7 178.1(5) . . . . ?
C3 C2 C7 C8 -177.6(3) . . . . ?
C3 C2 C7 C16 -2.0(6) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C2 C7 C16 C15 -175.3(5) . . . . ?
C8 S1 C1 C6 177.4(3) . . . . ?
C8 S1 C1 C2 -3.0(3) . . . . ?
C8 C7 C16 C15 0.0 . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C7 C16 C15 C10 0.0 . . . . ?
C7 C16 C15 C14 178.4(5) . . . . ?
C16 C15 C10 C9 0.0 . . . . ?
C16 C15 C10 C11 177.7(5) . . . . ?
C16 C15 C14 C13 -177.9(6) . . . . ?
C15 C10 C9 C8 0.0 . . . . ?
C15 C10 C11 C12 0.3(9) . . . . ?
C15 C14 C13 C12 0.3(12) . . . . ?
C10 C15 C14 C13 0.5(9) . . . . ?
C9 C8 C7 C2 176.1(4) . . . . ?
C9 C8 C7 C16 0.0 . . . . ?
C9 C10 C11 C12 177.9(6) . . . . ?
C14 C15 C10 C9 -178.5(5) . . . . ?
C14 C15 C10 C11 -0.8(6) . . . . ?
C14 C13 C12 C11 -0.8(13) . . . . ?
C13 C12 C11 C10 0.5(12) . . . . ?
C11 C10 C9 C8 -177.6(5) . . . . ?
S2 C17 C22 C21 179.2(4) . . . . ?
S2 C17 C18 C19 -179.3(3) . . . . ?
S2 C17 C18 C23 -2.8(4) . . . . ?
S2 C24 C23 C18 2.2(3) . . . . ?
S2 C24 C23 C32 179.1(3) . . . . ?
S2 C24 C25 C26 -179.0(4) . . . . ?
C17 S2 C24 C23 -3.2(3) . . . . ?
C17 S2 C24 C25 175.8(3) . . . . ?
C17 C22 C21 C20 0.0 . . . . ?
C17 C18 C23 C24 0.3(3) . . . . ?
C17 C18 C23 C32 -176.2(3) . . . . ?
C22 C17 C18 C19 0.0 . . . . ?
C22 C17 C18 C23 176.5(4) . . . . ?
C22 C21 C20 C19 0.0 . . . . ?
C21 C20 C19 C18 0.0 . . . . ?
C20 C19 C18 C17 0.0 . . . . ?
C20 C19 C18 C23 -175.7(5) . . . . ?
C19 C18 C23 C24 176.4(3) . . . . ?
C19 C18 C23 C32 -0.1(6) . . . . ?
C18 C17 C22 C21 0.0 . . . . ?
C18 C23 C32 C31 176.3(5) . . . . ?
C24 S2 C17 C22 -175.8(3) . . . . ?
C24 S2 C17 C18 3.4(3) . . . . ?
C24 C23 C32 C31 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C23 C32 C31 C26 0.0 . . . . ?
C23 C32 C31 C30 180.0(5) . . . . ?
C32 C31 C26 C25 0.0 . . . . ?
C32 C31 C26 C27 -178.5(6) . . . . ?
C32 C31 C30 C29 178.9(6) . . . . ?
C31 C26 C25 C24 0.0 . . . . ?
C31 C26 C27 C28 -0.9(10) . . . . ?
C31 C30 C29 C28 0.2(12) . . . . ?
C26 C31 C30 C29 -1.1(9) . . . . ?
C25 C24 C23 C18 -176.9(4) . . . . ?
C25 C24 C23 C32 0.0 . . . . ?
C25 C26 C27 C28 -179.4(7) . . . . ?
C30 C31 C26 C25 -180.0(5) . . . . ?
C30 C31 C26 C27 1.5(6) . . . . ?
C30 C29 C28 C27 0.5(14) . . . . ?
C29 C28 C27 C26 -0.1(13) . . . . ?
C27 C26 C25 C24 178.5(6) . . . . ?


_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.811
_oxdiff_exptl_absorpt_empirical_full_min 0.500
