# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 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_z04
_database_code_depnum_ccdc_archive 'CCDC 2094067'
loop_
_audit_author_name
_audit_author_address
'Zhou lou'
;School of chemical sciences
China
;
_audit_update_record             
;
2021-07-02 deposited with the CCDC.	2021-10-12 downloaded from the CCDC.
;
_audit_creation_date             2021-04-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H24 O S2'
_chemical_formula_sum            'C26 H24 O S2'
_chemical_formula_weight         416.57
_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 0.0181 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'
O O 0.0492 0.0322 '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'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   5.6526(2)
_cell_length_b                   10.0371(3)
_cell_length_c                   36.8324(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2089.71(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2048
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      73.5810
_cell_measurement_theta_min      4.5540
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.411
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
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    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            5045
_diffrn_reflns_point_group_measured_fraction_full 0.838
_diffrn_reflns_point_group_measured_fraction_max 0.797
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.688
_diffrn_reflns_theta_min         2.399
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     25.00  51.00   1.00    1.00    --   40.73  38.00 -90.00   26
  2  ω     90.00 115.00   1.00    1.00    --   40.73  38.00 -90.00   25
  3  ω    127.00 154.00   1.00    2.00    --  107.58  45.00 -90.00   27
  4  ω    120.00 175.00   1.00    2.00    --  107.58 125.00-180.00   55
  5  ω     56.00 162.00   1.00    2.00    --  107.58  15.00  30.00  106
  6  ω     37.00  68.00   1.00    1.00    --   40.73 -99.00  90.00   31
  7  ω     28.00  74.00   1.00    2.00    --  107.58 -94.00 120.00   46
  8  ω   -113.00 -16.00   1.00    1.00    --  -40.73 -38.00  60.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0376064000
_diffrn_orient_matrix_UB_12      0.1005626000
_diffrn_orient_matrix_UB_13      0.0310775000
_diffrn_orient_matrix_UB_21      0.0497705000
_diffrn_orient_matrix_UB_22      -0.1157256000
_diffrn_orient_matrix_UB_23      0.0263892000
_diffrn_orient_matrix_UB_31      0.2652526000
_diffrn_orient_matrix_UB_32      0.0073966000
_diffrn_orient_matrix_UB_33      -0.0093691000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.400
_reflns_Friedel_fraction_full    0.607
_reflns_Friedel_fraction_max     0.552
_reflns_number_gt                3079
_reflns_number_total             3352
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 
;
 Flack x determined using 821 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.032(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.084
_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)+(0.0511P)²+2.1820P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1337
_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 Ternary CH refined with riding coordinates:
 C21(H21), C24(H24)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C13(H13), C16(H16), C17(H17),
 C19(H19), C20(H20)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C)
;
_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 0.6841(2) 0.51263(12) 0.52761(3) 0.0255(3) Uani 1 1 d . . . . .
S2 S 0.7039(2) 0.78443(12) 0.61492(3) 0.0273(3) Uani 1 1 d . . . . .
O1 O 0.1955(6) 0.7655(3) 0.54699(8) 0.0271(7) Uani 1 1 d . . . . .
C1 C 0.4834(7) 0.4002(5) 0.46548(12) 0.0208(9) Uani 1 1 d . . . . .
C2 C 0.3105(9) 0.3922(5) 0.43833(12) 0.0258(10) Uani 1 1 d . . . . .
H2 H 0.176241 0.445540 0.439847 0.031 Uiso 1 1 calc R U . . .
C3 C 0.3368(8) 0.3059(5) 0.40922(13) 0.0273(10) Uani 1 1 d . . . . .
H3 H 0.218602 0.302569 0.391683 0.033 Uiso 1 1 calc R U . . .
C4 C 0.5331(9) 0.2244(5) 0.40533(13) 0.0271(10) Uani 1 1 d . . . . .
C5 C 0.7038(10) 0.2330(5) 0.43290(13) 0.0312(11) Uani 1 1 d . . . . .
H5 H 0.837424 0.179198 0.431452 0.037 Uiso 1 1 calc R U . . .
C6 C 0.6810(10) 0.3183(5) 0.46206(13) 0.0288(10) Uani 1 1 d . . . . .
H6 H 0.798971 0.321206 0.479635 0.035 Uiso 1 1 calc R U . . .
C7 C 0.4619(7) 0.4954(5) 0.49529(12) 0.0220(9) Uani 1 1 d . . . . .
C8 C 0.2800(9) 0.5840(5) 0.50082(12) 0.0254(10) Uani 1 1 d . . . . .
H8 H 0.145149 0.589848 0.486433 0.031 Uiso 1 1 calc R U . . .
C9 C 0.3258(8) 0.6642(4) 0.53111(12) 0.0231(9) Uani 1 1 d . . . . .
C10 C 0.5348(8) 0.6409(5) 0.54859(13) 0.0231(10) Uani 1 1 d . . . . .
C11 C 0.5405(8) 0.7341(5) 0.57792(13) 0.0231(10) Uani 1 1 d . . . . .
C12 C 0.3371(8) 0.8052(4) 0.57568(12) 0.0226(9) Uani 1 1 d . . . . .
C13 C 0.3040(9) 0.9024(4) 0.60268(12) 0.0257(9) Uani 1 1 d . . . . .
H13 H 0.173775 0.958732 0.604124 0.031 Uiso 1 1 calc R U . . .
C14 C 0.4894(8) 0.9027(5) 0.62656(13) 0.0237(10) Uani 1 1 d . . . . .
C15 C 0.5201(8) 0.9832(5) 0.65932(12) 0.0233(9) Uani 1 1 d . . . . .
C16 C 0.3503(8) 1.0776(5) 0.66951(13) 0.0281(11) Uani 1 1 d . . . . .
H16 H 0.220997 1.093210 0.654495 0.034 Uiso 1 1 calc R U . . .
C17 C 0.3725(8) 1.1480(5) 0.70162(15) 0.0298(11) Uani 1 1 d . . . . .
H17 H 0.256592 1.209840 0.707705 0.036 Uiso 1 1 calc R U . . .
C18 C 0.5608(9) 1.1295(5) 0.72491(13) 0.0259(10) Uani 1 1 d . . . . .
C19 C 0.7322(9) 1.0375(5) 0.71433(14) 0.0310(11) Uani 1 1 d . . . . .
H19 H 0.862652 1.023520 0.729239 0.037 Uiso 1 1 calc R U . . .
C20 C 0.7139(9) 0.9665(5) 0.68242(13) 0.0290(10) Uani 1 1 d . . . . .
H20 H 0.832543 0.906604 0.676152 0.035 Uiso 1 1 calc R U . . .
C21 C 0.5765(10) 1.2017(6) 0.76101(14) 0.0354(12) Uani 1 1 d . . . . .
H21 H 0.449355 1.268128 0.761057 0.042 Uiso 1 1 calc R U . . .
C22 C 0.5267(19) 1.1089(8) 0.79196(17) 0.081(3) Uani 1 1 d . . . . .
H22A H 0.376350 1.066558 0.788245 0.121 Uiso 1 1 calc R U . . .
H22B H 0.523263 1.158399 0.814261 0.121 Uiso 1 1 calc R U . . .
H22C H 0.648462 1.042449 0.793190 0.121 Uiso 1 1 calc R U . . .
C23 C 0.8053(13) 1.2777(8) 0.7658(2) 0.071(2) Uani 1 1 d . . . . .
H23A H 0.933753 1.215979 0.768461 0.106 Uiso 1 1 calc R U . . .
H23B H 0.794990 1.332779 0.787034 0.106 Uiso 1 1 calc R U . . .
H23C H 0.832316 1.332726 0.744859 0.106 Uiso 1 1 calc R U . . .
C24 C 0.5734(10) 0.1301(5) 0.37355(15) 0.0351(12) Uani 1 1 d . . . . .
H24 H 0.725027 0.154708 0.362525 0.042 Uiso 1 1 calc R U . . .
C25 C 0.3869(12) 0.1415(7) 0.34413(17) 0.0526(18) Uani 1 1 d . . . . .
H25A H 0.238354 0.109341 0.353231 0.079 Uiso 1 1 calc R U . . .
H25B H 0.433599 0.089358 0.323498 0.079 Uiso 1 1 calc R U . . .
H25C H 0.370621 0.233110 0.337047 0.079 Uiso 1 1 calc R U . . .
C26 C 0.5968(14) -0.0111(6) 0.38656(17) 0.0563(19) Uani 1 1 d . . . . .
H26A H 0.718366 -0.015948 0.404716 0.084 Uiso 1 1 calc R U . . .
H26B H 0.637804 -0.067606 0.366499 0.084 Uiso 1 1 calc R U . . .
H26C H 0.449237 -0.039939 0.396785 0.084 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 C7 1.739(4) . ?
S1 C10 1.722(5) . ?
S2 C11 1.722(5) . ?
S2 C14 1.751(5) . ?
O1 C9 1.385(6) . ?
O1 C12 1.384(5) . ?
C1 C2 1.401(6) . ?
C1 C6 1.393(7) . ?
C1 C7 1.460(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.387(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(7) . ?
C4 C5 1.404(6) . ?
C4 C24 1.523(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.380(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.375(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.400(7) . ?
C9 C10 1.366(6) . ?
C10 C11 1.430(7) . ?
C11 C12 1.356(7) . ?
C12 C13 1.405(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.368(7) . ?
C14 C15 1.462(7) . ?
C15 C16 1.400(7) . ?
C15 C20 1.397(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.383(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.380(7) . ?
C18 C19 1.394(7) . ?
C18 C21 1.517(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.378(7) . ?
C20 H20 0.9300 . ?
C21 H21 0.9800 . ?
C21 C22 1.498(9) . ?
C21 C23 1.512(9) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24 0.9800 . ?
C24 C25 1.516(7) . ?
C24 C26 1.502(7) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

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
C10 S1 C7 91.6(2) . . ?
C11 S2 C14 91.2(2) . . ?
C12 O1 C9 103.1(3) . . ?
C2 C1 C7 121.1(4) . . ?
C6 C1 C2 117.5(4) . . ?
C6 C1 C7 121.4(4) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.9(4) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 118.8 . . ?
C4 C3 C2 122.3(4) . . ?
C4 C3 H3 118.8 . . ?
C3 C4 C5 116.1(5) . . ?
C3 C4 C24 124.5(5) . . ?
C5 C4 C24 119.4(4) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 C4 122.5(5) . . ?
C6 C5 H5 118.8 . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.8(5) . . ?
C5 C6 H6 119.6 . . ?
C1 C7 S1 121.3(3) . . ?
C8 C7 S1 112.0(4) . . ?
C8 C7 C1 126.6(4) . . ?
C7 C8 H8 124.7 . . ?
C7 C8 C9 110.6(4) . . ?
C9 C8 H8 124.7 . . ?
O1 C9 C8 131.3(4) . . ?
C10 C9 O1 112.7(4) . . ?
C10 C9 C8 116.0(4) . . ?
C9 C10 S1 109.9(4) . . ?
C9 C10 C11 105.3(4) . . ?
C11 C10 S1 144.8(4) . . ?
C10 C11 S2 143.3(4) . . ?
C12 C11 S2 110.4(4) . . ?
C12 C11 C10 106.2(4) . . ?
O1 C12 C13 131.6(4) . . ?
C11 C12 O1 112.6(4) . . ?
C11 C12 C13 115.8(4) . . ?
C12 C13 H13 124.6 . . ?
C14 C13 C12 110.8(4) . . ?
C14 C13 H13 124.6 . . ?
C13 C14 S2 111.8(4) . . ?
C13 C14 C15 128.5(4) . . ?
C15 C14 S2 119.6(4) . . ?
C16 C15 C14 120.9(4) . . ?
C20 C15 C14 122.0(4) . . ?
C20 C15 C16 117.1(4) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.9(5) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 118.9 . . ?
C18 C17 C16 122.2(5) . . ?
C18 C17 H17 118.9 . . ?
C17 C18 C19 116.8(5) . . ?
C17 C18 C21 121.7(5) . . ?
C19 C18 C21 121.4(5) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 C18 121.9(5) . . ?
C20 C19 H19 119.0 . . ?
C15 C20 H20 119.4 . . ?
C19 C20 C15 121.1(5) . . ?
C19 C20 H20 119.4 . . ?
C18 C21 H21 106.5 . . ?
C22 C21 C18 111.0(5) . . ?
C22 C21 H21 106.5 . . ?
C22 C21 C23 112.7(6) . . ?
C23 C21 C18 113.1(5) . . ?
C23 C21 H21 106.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C4 C24 H24 107.0 . . ?
C25 C24 C4 113.5(5) . . ?
C25 C24 H24 107.0 . . ?
C26 C24 C4 110.8(5) . . ?
C26 C24 H24 107.0 . . ?
C26 C24 C25 111.1(5) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
S1 C7 C8 C9 0.2(5) . . . . ?
S1 C10 C11 S2 -1.7(11) . . . . ?
S1 C10 C11 C12 -179.0(5) . . . . ?
S2 C11 C12 O1 -178.0(3) . . . . ?
S2 C11 C12 C13 0.6(5) . . . . ?
S2 C14 C15 C16 -179.3(4) . . . . ?
S2 C14 C15 C20 -1.6(6) . . . . ?
O1 C9 C10 S1 179.2(3) . . . . ?
O1 C9 C10 C11 -0.1(5) . . . . ?
O1 C12 C13 C14 177.4(5) . . . . ?
C1 C2 C3 C4 -0.3(7) . . . . ?
C1 C7 C8 C9 -176.8(4) . . . . ?
C2 C1 C6 C5 0.0(7) . . . . ?
C2 C1 C7 S1 -176.2(4) . . . . ?
C2 C1 C7 C8 0.6(7) . . . . ?
C2 C3 C4 C5 0.7(7) . . . . ?
C2 C3 C4 C24 -178.6(5) . . . . ?
C3 C4 C5 C6 -0.7(8) . . . . ?
C3 C4 C24 C25 5.1(8) . . . . ?
C3 C4 C24 C26 -120.7(6) . . . . ?
C4 C5 C6 C1 0.4(8) . . . . ?
C5 C4 C24 C25 -174.2(5) . . . . ?
C5 C4 C24 C26 60.0(7) . . . . ?
C6 C1 C2 C3 -0.1(7) . . . . ?
C6 C1 C7 S1 0.9(6) . . . . ?
C6 C1 C7 C8 177.7(5) . . . . ?
C7 S1 C10 C9 0.8(4) . . . . ?
C7 S1 C10 C11 179.7(6) . . . . ?
C7 C1 C2 C3 177.1(4) . . . . ?
C7 C1 C6 C5 -177.1(4) . . . . ?
C7 C8 C9 O1 -179.7(4) . . . . ?
C7 C8 C9 C10 0.4(6) . . . . ?
C8 C9 C10 S1 -0.9(5) . . . . ?
C8 C9 C10 C11 179.8(4) . . . . ?
C9 O1 C12 C11 -0.4(5) . . . . ?
C9 O1 C12 C13 -178.7(5) . . . . ?
C9 C10 C11 S2 177.2(5) . . . . ?
C9 C10 C11 C12 -0.1(5) . . . . ?
C10 S1 C7 C1 176.6(4) . . . . ?
C10 S1 C7 C8 -0.6(4) . . . . ?
C10 C11 C12 O1 0.3(5) . . . . ?
C10 C11 C12 C13 179.0(4) . . . . ?
C11 S2 C14 C13 -0.4(4) . . . . ?
C11 S2 C14 C15 177.5(4) . . . . ?
C11 C12 C13 C14 -0.9(6) . . . . ?
C12 O1 C9 C8 -179.6(5) . . . . ?
C12 O1 C9 C10 0.3(5) . . . . ?
C12 C13 C14 S2 0.8(5) . . . . ?
C12 C13 C14 C15 -176.9(4) . . . . ?
C13 C14 C15 C16 -1.8(8) . . . . ?
C13 C14 C15 C20 175.9(5) . . . . ?
C14 S2 C11 C10 -177.4(6) . . . . ?
C14 S2 C11 C12 -0.1(4) . . . . ?
C14 C15 C16 C17 176.1(4) . . . . ?
C14 C15 C20 C19 -175.9(5) . . . . ?
C15 C16 C17 C18 0.2(8) . . . . ?
C16 C15 C20 C19 1.9(7) . . . . ?
C16 C17 C18 C19 1.1(8) . . . . ?
C16 C17 C18 C21 -176.6(5) . . . . ?
C17 C18 C19 C20 -0.9(8) . . . . ?
C17 C18 C21 C22 106.3(7) . . . . ?
C17 C18 C21 C23 -125.8(6) . . . . ?
C18 C19 C20 C15 -0.6(8) . . . . ?
C19 C18 C21 C22 -71.3(8) . . . . ?
C19 C18 C21 C23 56.6(7) . . . . ?
C20 C15 C16 C17 -1.7(7) . . . . ?
C21 C18 C19 C20 176.8(5) . . . . ?
C24 C4 C5 C6 178.6(5) . . . . ?

_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 1.295
_oxdiff_exptl_absorpt_empirical_full_min 0.549
####################################################################### 
# 
# 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_2959
_database_code_depnum_ccdc_archive 'CCDC 2094066'
loop_
_audit_author_name
_audit_author_address
'Baolin Li'
;School of chemical sciences
China
;
_audit_update_record             
;
2021-10-12 deposited with the CCDC.	2021-10-12 downloaded from the CCDC.
;
_audit_creation_date             2021-04-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            2,6-diphenyldithieno[3,2-b:2',3'-d]furan
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H12 O S2'
_chemical_formula_sum            'C20 H12 O S2'
_chemical_formula_weight         332.42
_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'
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   16.763(2)
_cell_length_b                   5.6910(10)
_cell_length_c                   7.7824(11)
_cell_angle_alpha                90
_cell_angle_beta                 97.279(14)
_cell_angle_gamma                90
_cell_volume                     736.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1047
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      27.7300
_cell_measurement_theta_min      2.4400
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.951
_exptl_absorpt_coefficient_mu    0.362
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.883
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3848
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.298
_diffrn_reflns_theta_min         2.450
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5368
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -80.00  16.00   0.75    2.00    --  -11.27 -57.00-180.00  128
  2  ω    -26.00  53.50   0.75    2.00    --  -11.27   0.00-180.00  106
  3  ω     69.00  96.00   0.75    2.00    --   11.90-178.00  30.00   36
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0303270000
_diffrn_orient_matrix_UB_12      0.0420222000
_diffrn_orient_matrix_UB_13      -0.0645495000
_diffrn_orient_matrix_UB_21      -0.0283255000
_diffrn_orient_matrix_UB_22      -0.0034557000
_diffrn_orient_matrix_UB_23      0.0602932000
_diffrn_orient_matrix_UB_31      0.0100299000
_diffrn_orient_matrix_UB_32      0.1173739000
_diffrn_orient_matrix_UB_33      0.0248258000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1253
_reflns_number_total             1776
_reflns_odcompleteness_completeness 99.52
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         1776
_refine_ls_number_restraints     186
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0610
_refine_ls_restrained_S_all      1.022
_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)+(0.0441P)²+0.5665P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1449
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 C6, S2, C8, C5, C7, C15, C4, C16, C20, S1, C3, O1, C17, C19, C1, C2, C18, C9,
 C10, C14, C11, C13, C12
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Others
 Fixed Sof: S1(0.5) S2(0.5) O1(0.5) C1(0.5) C2(0.5) H2(0.5) C3(0.5) C4(0.5)
 C5(0.5) C6(0.5) C7(0.5) H7(0.5) C8(0.5) C9(0.5) C10(0.5) H10(0.5) C11(0.5)
 H11(0.5) C12(0.5) H12(0.5) C13(0.5) H13(0.5) C14(0.5) H14(0.5) C15(0.5)
 C16(0.5) H16(0.5) C17(0.5) H17(0.5) C18(0.5) H18(0.5) C19(0.5) H19(0.5)
 C20(0.5) H20(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20)
4.b Fitted hexagon refined as free rotating group:
 C9(C10,C11,C12,C13,C14), C15(C16,C17,C18,C19,C20)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.60335(8) 0.6456(2) 0.36502(15) 0.0316(3) Uani 0.5 1 d . . P A -1
S2 S 0.36464(7) 0.6492(3) 0.48579(17) 0.0294(3) Uani 0.5 1 d . . P A -1
O1 O 0.51257(18) 0.1463(5) 0.6032(4) 0.0328(7) Uani 0.5 1 d . . P A -1
C1 C 0.6763(3) 0.4283(9) 0.4196(5) 0.0256(9) Uani 0.5 1 d . . P A -1
C2 C 0.6457(3) 0.2352(10) 0.5056(7) 0.0295(11) Uani 0.5 1 d . . P A -1
H2 H 0.674981 0.098228 0.544470 0.035 Uiso 0.5 1 calc R U P A -1
C3 C 0.5662(3) 0.2787(8) 0.5237(5) 0.0279(8) Uani 0.5 1 d . . P A -1
C4 C 0.5334(6) 0.4858(17) 0.4572(10) 0.0219(15) Uani 0.5 1 d . . P A -1
C5 C 0.4523(6) 0.4886(18) 0.4979(10) 0.0231(14) Uani 0.5 1 d . . P A -1
C6 C 0.4445(3) 0.2812(8) 0.5861(5) 0.0279(8) Uani 0.5 1 d . . P A -1
C7 C 0.3692(3) 0.2401(10) 0.6435(6) 0.0305(9) Uani 0.5 1 d . . P A -1
H7 H 0.354905 0.103909 0.703287 0.037 Uiso 0.5 1 calc R U P A -1
C8 C 0.3193(3) 0.4315(9) 0.5982(5) 0.0260(8) Uani 0.5 1 d . . P A -1
C9 C 0.7585(3) 0.4558(10) 0.3696(10) 0.0333(15) Uani 0.5 1 d G . P A -1
C10 C 0.8175(5) 0.2898(12) 0.4221(14) 0.042(2) Uani 0.5 1 d G . P A -1
H10 H 0.804389 0.154203 0.483956 0.051 Uiso 0.5 1 calc R U P A -1
C11 C 0.8955(4) 0.3224(18) 0.3840(18) 0.054(2) Uani 0.5 1 d G . P A -1
H11 H 0.935791 0.208986 0.419908 0.064 Uiso 0.5 1 calc R U P A -1
C12 C 0.9146(3) 0.521(2) 0.2935(18) 0.060(3) Uani 0.5 1 d G . P A -1
H12 H 0.967985 0.543092 0.267503 0.072 Uiso 0.5 1 calc R U P A -1
C13 C 0.8557(3) 0.6868(15) 0.2410(13) 0.054(2) Uani 0.5 1 d G . P A -1
H13 H 0.868779 0.822417 0.179142 0.064 Uiso 0.5 1 calc R U P A -1
C14 C 0.7777(3) 0.6542(11) 0.2791(10) 0.0420(16) Uani 0.5 1 d G . P A -1
H14 H 0.737376 0.767638 0.243188 0.050 Uiso 0.5 1 calc R U P A -1
C15 C 0.2335(3) 0.4590(10) 0.6278(11) 0.0341(15) Uani 0.5 1 d G . P A -1
C16 C 0.1888(5) 0.6516(12) 0.5617(14) 0.042(2) Uani 0.5 1 d G . P A -1
H16 H 0.212510 0.766597 0.495652 0.051 Uiso 0.5 1 calc R U P A -1
C17 C 0.1093(5) 0.6761(17) 0.5923(18) 0.057(3) Uani 0.5 1 d G . P A -1
H17 H 0.078692 0.807832 0.547176 0.068 Uiso 0.5 1 calc R U P A -1
C18 C 0.0746(4) 0.508(2) 0.6890(17) 0.055(2) Uani 0.5 1 d G . P A -1
H18 H 0.020230 0.524694 0.709925 0.066 Uiso 0.5 1 calc R U P A -1
C19 C 0.1193(3) 0.3153(15) 0.7551(13) 0.0525(19) Uani 0.5 1 d G . P A -1
H19 H 0.095584 0.200319 0.821151 0.063 Uiso 0.5 1 calc R U P A -1
C20 C 0.1988(3) 0.2908(11) 0.7245(10) 0.0421(16) Uani 0.5 1 d G . P A -1
H20 H 0.229403 0.159080 0.769629 0.050 Uiso 0.5 1 calc R U P A -1


_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 1.754(5) . ?
S1 C4 1.712(11) . ?
S2 C5 1.723(11) . ?
S2 C8 1.746(5) . ?
O1 C3 1.378(5) . ?
O1 C6 1.367(5) . ?
C1 C2 1.417(7) . ?
C1 C9 1.487(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(7) . ?
C3 C4 1.374(10) . ?
C4 C5 1.434(5) . ?
C5 C6 1.380(11) . ?
C6 C7 1.411(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(7) . ?
C8 C15 1.492(6) . ?
C9 C10 1.3900 . ?
C9 C14 1.3900 . ?
C10 H10 0.9500 . ?
C10 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C14 H14 0.9500 . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C16 H16 0.9500 . ?
C16 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C20 1.3900 . ?
C20 H20 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
C4 S1 C1 91.0(4) . . ?
C5 S2 C8 91.1(4) . . ?
C6 O1 C3 103.5(3) . . ?
C2 C1 S1 112.2(4) . . ?
C2 C1 C9 127.5(5) . . ?
C9 C1 S1 120.2(4) . . ?
C1 C2 H2 125.6 . . ?
C3 C2 C1 108.8(5) . . ?
C3 C2 H2 125.6 . . ?
O1 C3 C2 129.9(4) . . ?
C4 C3 O1 112.6(6) . . ?
C4 C3 C2 117.5(6) . . ?
C3 C4 S1 110.5(7) . . ?
C3 C4 C5 105.8(6) . . ?
C5 C4 S1 143.6(4) . . ?
C4 C5 S2 145.0(5) . . ?
C6 C5 S2 110.3(7) . . ?
C6 C5 C4 104.6(6) . . ?
O1 C6 C5 113.5(6) . . ?
O1 C6 C7 130.2(4) . . ?
C5 C6 C7 116.3(6) . . ?
C6 C7 H7 125.6 . . ?
C8 C7 C6 108.9(5) . . ?
C8 C7 H7 125.6 . . ?
C7 C8 S2 113.3(4) . . ?
C7 C8 C15 127.1(5) . . ?
C15 C8 S2 119.5(4) . . ?
C10 C9 C1 120.0(4) . . ?
C10 C9 C14 120.0 . . ?
C14 C9 C1 119.9(4) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C9 C14 H14 120.0 . . ?
C13 C14 C9 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C8 120.7(4) . . ?
C16 C15 C20 120.0 . . ?
C20 C15 C8 119.3(4) . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C15 C20 H20 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 H20 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 C2 C3 -1.0(5) . . . . ?
S1 C1 C9 C10 176.2(5) . . . . ?
S1 C1 C9 C14 -0.1(7) . . . . ?
S1 C4 C5 S2 0.3(12) . . . . ?
S1 C4 C5 C6 -176.8(7) . . . . ?
S2 C5 C6 O1 -179.0(3) . . . . ?
S2 C5 C6 C7 1.3(7) . . . . ?
S2 C8 C15 C16 2.3(7) . . . . ?
S2 C8 C15 C20 -176.9(4) . . . . ?
O1 C3 C4 S1 178.5(3) . . . . ?
O1 C3 C4 C5 0.5(6) . . . . ?
O1 C6 C7 C8 178.8(4) . . . . ?
C1 S1 C4 C3 -0.3(5) . . . . ?
C1 S1 C4 C5 176.6(7) . . . . ?
C1 C2 C3 O1 -177.7(4) . . . . ?
C1 C2 C3 C4 0.9(7) . . . . ?
C1 C9 C10 C11 -176.3(7) . . . . ?
C1 C9 C14 C13 176.3(7) . . . . ?
C2 C1 C9 C10 -6.3(8) . . . . ?
C2 C1 C9 C14 177.4(5) . . . . ?
C2 C3 C4 S1 -0.3(7) . . . . ?
C2 C3 C4 C5 -178.4(4) . . . . ?
C3 O1 C6 C5 1.0(5) . . . . ?
C3 O1 C6 C7 -179.3(5) . . . . ?
C3 C4 C5 S2 177.2(8) . . . . ?
C3 C4 C5 C6 0.1(5) . . . . ?
C4 S1 C1 C2 0.8(4) . . . . ?
C4 S1 C1 C9 178.6(5) . . . . ?
C4 C5 C6 O1 -0.8(6) . . . . ?
C4 C5 C6 C7 179.5(4) . . . . ?
C5 S2 C8 C7 -0.3(4) . . . . ?
C5 S2 C8 C15 -177.3(5) . . . . ?
C5 C6 C7 C8 -1.5(6) . . . . ?
C6 O1 C3 C2 177.8(5) . . . . ?
C6 O1 C3 C4 -0.9(5) . . . . ?
C6 C7 C8 S2 1.0(5) . . . . ?
C6 C7 C8 C15 177.7(5) . . . . ?
C7 C8 C15 C16 -174.2(6) . . . . ?
C7 C8 C15 C20 6.6(8) . . . . ?
C8 S2 C5 C4 -177.5(7) . . . . ?
C8 S2 C5 C6 -0.5(5) . . . . ?
C8 C15 C16 C17 -179.2(7) . . . . ?
C8 C15 C20 C19 179.2(7) . . . . ?
C9 C1 C2 C3 -178.7(5) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C9 C14 C13 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C9 0.0 . . . . ?
C14 C9 C10 C11 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C15 0.0 . . . . ?
C20 C15 C16 C17 0.0 . . . . ?

_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 1.233
_oxdiff_exptl_absorpt_empirical_full_min 0.736
