# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2025

####################################################################### 
# 
# 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_mo_ftdb_autored
_audit_block_doi                 10.5517/ccdc.csd.cc2klbq7
_database_code_depnum_ccdc_archive 'CCDC 2371119'
loop_
_audit_author_name
_audit_author_address
'shanshan shen'
;fuzhou university
China
;
_audit_update_record             
;
2024-07-16 deposited with the CCDC.	2025-04-30 downloaded from the CCDC.
;
_audit_creation_date             2024-07-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H22 S2'
_chemical_formula_sum            'C28 H22 S2'
_chemical_formula_weight         422.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C28 S2'
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.7680(9)
_cell_length_b                   7.8383(3)
_cell_length_c                   17.1786(10)
_cell_angle_alpha                90
_cell_angle_beta                 109.761(6)
_cell_angle_gamma                90
_cell_volume                     2124.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5061
_cell_measurement_temperature    296.15(10)
_cell_measurement_theta_max      25.6350
_cell_measurement_theta_min      2.0850
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.949
_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.2
_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  0.1209
_diffrn_reflns_av_unetI/netI     0.0696
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34508
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.086
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.15(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_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  φ    -25.75 154.25   1.00    1.00 -25.75   0.00  73.76    --   180
  2  φ    154.25 334.25   1.00    1.00 -25.75   0.00  73.76    --   180
  3  φ    154.25 334.25   1.00    1.00 -25.75   0.00  73.76    --   180
  4  φ    -25.75 154.25   1.00    1.00 -25.75   0.00  73.76    --   180
  5  φ   -339.92  20.08   0.50    1.00  22.71  -2.95 -59.25    --   720
  6  ω    -61.89   0.11   0.50    1.00    --  -15.76  94.56   1.16  124
  7  ω    -93.92  22.58   0.50    1.00    --   -2.95 -59.25 -51.92  233
  8  ω    -61.89   0.11   0.50    1.00    --  -15.76  94.56 145.16  124
  9  ω    -93.92  22.58   0.50    1.00    --   -2.95 -59.25-123.92  233
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0121806000
_diffrn_orient_matrix_UB_12      0.0140700000
_diffrn_orient_matrix_UB_13      0.0432358000
_diffrn_orient_matrix_UB_21      -0.0334378000
_diffrn_orient_matrix_UB_22      0.0597682000
_diffrn_orient_matrix_UB_23      -0.0067506000
_diffrn_orient_matrix_UB_31      -0.0274669000
_diffrn_orient_matrix_UB_32      -0.0664709000
_diffrn_orient_matrix_UB_33      0.0031061000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3058
_reflns_number_total             4339
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4339
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0490P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1208
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C11(H11), C12(H12), C13(H13), C14(H14),
 C16(H16), C17(H17), C19(H19), C20(H20), C23(H23), C24(H24), C26(H26), C27(H27)
1.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C28(H28A,H28B,H28C)
;
_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 0.68534(4) 1.08524(8) 0.84918(4) 0.02985(18) Uani 1 1 d . . . . .
S2 S 0.38748(4) 0.95470(8) 0.40510(4) 0.03439(19) Uani 1 1 d . . . . .
C1 C 0.43899(13) 0.3591(3) 0.82369(14) 0.0174(5) Uani 1 1 d . . . . .
C2 C 0.49297(13) 0.3670(3) 0.90695(14) 0.0213(5) Uani 1 1 d . . . . .
H2 H 0.536307 0.447389 0.922310 0.026 Uiso 1 1 calc R U . . .
C3 C 0.48291(14) 0.2590(3) 0.96556(14) 0.0237(5) Uani 1 1 d . . . . .
H3 H 0.519289 0.266317 1.020029 0.028 Uiso 1 1 calc R U . . .
C4 C 0.41796(14) 0.1378(3) 0.94357(15) 0.0238(5) Uani 1 1 d . . . . .
H4 H 0.410389 0.065825 0.983560 0.029 Uiso 1 1 calc R U . . .
C5 C 0.36565(14) 0.1251(3) 0.86325(14) 0.0213(5) Uani 1 1 d . . . . .
H5 H 0.323146 0.042948 0.849229 0.026 Uiso 1 1 calc R U . . .
C6 C 0.37431(12) 0.2334(2) 0.80085(14) 0.0166(5) Uani 1 1 d . . . . .
C7 C 0.31928(12) 0.2215(3) 0.71521(14) 0.0173(5) Uani 1 1 d . . . . .
C8 C 0.32957(12) 0.3390(3) 0.65666(14) 0.0178(5) Uani 1 1 d . . . . .
C9 C 0.39308(13) 0.4732(3) 0.68313(14) 0.0180(5) Uani 1 1 d . . . . .
C10 C 0.44632(13) 0.4813(3) 0.76305(14) 0.0180(5) Uani 1 1 d . . . . .
C11 C 0.27731(13) 0.3233(3) 0.57326(14) 0.0221(5) Uani 1 1 d . . . . .
H11 H 0.284608 0.398107 0.534189 0.027 Uiso 1 1 calc R U . . .
C12 C 0.21599(13) 0.2000(3) 0.54862(15) 0.0248(5) Uani 1 1 d . . . . .
H12 H 0.181979 0.192176 0.493329 0.030 Uiso 1 1 calc R U . . .
C13 C 0.20447(14) 0.0862(3) 0.60626(15) 0.0257(5) Uani 1 1 d . . . . .
H13 H 0.162565 0.003070 0.589522 0.031 Uiso 1 1 calc R U . . .
C14 C 0.25495(13) 0.0971(3) 0.68756(15) 0.0224(5) Uani 1 1 d . . . . .
H14 H 0.246645 0.020634 0.725512 0.027 Uiso 1 1 calc R U . . .
C15 C 0.50915(13) 0.6235(3) 0.78974(13) 0.0173(5) Uani 1 1 d . . . . .
C16 C 0.48228(13) 0.7857(3) 0.80264(14) 0.0213(5) Uani 1 1 d . . . . .
H16 H 0.425868 0.803079 0.797515 0.026 Uiso 1 1 calc R U . . .
C17 C 0.53806(14) 0.9211(3) 0.82290(14) 0.0228(5) Uani 1 1 d . . . . .
H17 H 0.518931 1.028133 0.831933 0.027 Uiso 1 1 calc R U . . .
C18 C 0.62260(13) 0.8995(3) 0.83001(14) 0.0205(5) Uani 1 1 d . . . . .
C19 C 0.65091(14) 0.7368(3) 0.82004(15) 0.0253(5) Uani 1 1 d . . . . .
H19 H 0.707632 0.719124 0.826473 0.030 Uiso 1 1 calc R U . . .
C20 C 0.59420(14) 0.6003(3) 0.80038(15) 0.0240(5) Uani 1 1 d . . . . .
H20 H 0.613771 0.491765 0.794313 0.029 Uiso 1 1 calc R U . . .
C21 C 0.78384(15) 1.0178(3) 0.8407(2) 0.0428(7) Uani 1 1 d . . . . .
H21A H 0.773801 0.965405 0.787725 0.064 Uiso 1 1 calc R U . . .
H21B H 0.810335 0.936906 0.883642 0.064 Uiso 1 1 calc R U . . .
H21C H 0.820304 1.114747 0.846196 0.064 Uiso 1 1 calc R U . . .
C22 C 0.39711(13) 0.5998(3) 0.61924(14) 0.0191(5) Uani 1 1 d . . . . .
C23 C 0.33097(14) 0.7150(3) 0.58523(15) 0.0253(5) Uani 1 1 d . . . . .
H23 H 0.286513 0.720358 0.606022 0.030 Uiso 1 1 calc R U . . .
C24 C 0.33087(15) 0.8213(3) 0.52094(15) 0.0275(6) Uani 1 1 d . . . . .
H24 H 0.286381 0.897571 0.499163 0.033 Uiso 1 1 calc R U . . .
C25 C 0.39626(14) 0.8160(3) 0.48839(14) 0.0231(5) Uani 1 1 d . . . . .
C26 C 0.46350(14) 0.7059(3) 0.52384(14) 0.0246(5) Uani 1 1 d . . . . .
H26 H 0.508871 0.703153 0.504280 0.030 Uiso 1 1 calc R U . . .
C27 C 0.46329(14) 0.5995(3) 0.58853(14) 0.0214(5) Uani 1 1 d . . . . .
H27 H 0.508845 0.526358 0.611686 0.026 Uiso 1 1 calc R U . . .
C28 C 0.47474(16) 0.8971(3) 0.37264(16) 0.0357(6) Uani 1 1 d . . . . .
H28A H 0.480189 0.979159 0.333240 0.054 Uiso 1 1 calc R U . . .
H28B H 0.464891 0.786155 0.347560 0.054 Uiso 1 1 calc R U . . .
H28C H 0.525925 0.895252 0.419726 0.054 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 C18 1.761(2) . ?
S1 C21 1.786(3) . ?
S2 C25 1.763(2) . ?
S2 C28 1.791(3) . ?
C1 C2 1.412(3) . ?
C1 C6 1.419(3) . ?
C1 C10 1.451(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.369(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.398(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.366(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.413(3) . ?
C6 C7 1.451(3) . ?
C7 C8 1.417(3) . ?
C7 C14 1.412(3) . ?
C8 C9 1.456(3) . ?
C8 C11 1.410(3) . ?
C9 C10 1.363(3) . ?
C9 C22 1.498(3) . ?
C10 C15 1.495(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.370(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.393(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.369(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.392(3) . ?
C15 C20 1.387(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.379(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.391(3) . ?
C18 C19 1.391(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.395(3) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.396(3) . ?
C22 C27 1.381(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.383(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.390(3) . ?
C25 C26 1.387(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.390(3) . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 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
C18 S1 C21 104.50(12) . . ?
C25 S2 C28 104.15(11) . . ?
C2 C1 C6 118.6(2) . . ?
C2 C1 C10 121.16(19) . . ?
C6 C1 C10 120.15(19) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.4(2) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(2) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.9(2) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.8(2) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C7 119.32(19) . . ?
C5 C6 C1 118.2(2) . . ?
C5 C6 C7 122.49(18) . . ?
C8 C7 C6 119.30(18) . . ?
C14 C7 C6 122.48(19) . . ?
C14 C7 C8 118.2(2) . . ?
C7 C8 C9 119.99(19) . . ?
C11 C8 C7 118.80(18) . . ?
C11 C8 C9 121.2(2) . . ?
C8 C9 C22 117.34(19) . . ?
C10 C9 C8 120.6(2) . . ?
C10 C9 C22 122.07(18) . . ?
C1 C10 C15 119.60(19) . . ?
C9 C10 C1 120.47(19) . . ?
C9 C10 C15 119.81(19) . . ?
C8 C11 H11 119.4 . . ?
C12 C11 C8 121.3(2) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.1(2) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 119.9(2) . . ?
C14 C13 H13 120.0 . . ?
C7 C14 H14 119.2 . . ?
C13 C14 C7 121.6(2) . . ?
C13 C14 H14 119.2 . . ?
C16 C15 C10 119.84(18) . . ?
C20 C15 C10 121.94(19) . . ?
C20 C15 C16 118.20(19) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.0(2) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.8(2) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 S1 116.26(16) . . ?
C19 C18 S1 125.00(17) . . ?
C19 C18 C17 118.72(19) . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0(2) . . ?
C20 C19 H19 120.0 . . ?
C15 C20 C19 121.2(2) . . ?
C15 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
S1 C21 H21A 109.5 . . ?
S1 C21 H21B 109.5 . . ?
S1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C9 120.6(2) . . ?
C27 C22 C9 121.33(19) . . ?
C27 C22 C23 118.0(2) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.7(2) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 119.5 . . ?
C23 C24 C25 121.0(2) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 S2 116.55(17) . . ?
C26 C25 S2 124.94(18) . . ?
C26 C25 C24 118.5(2) . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.2(2) . . ?
C27 C26 H26 119.9 . . ?
C22 C27 C26 121.6(2) . . ?
C22 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
S2 C28 H28A 109.5 . . ?
S2 C28 H28B 109.5 . . ?
S2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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 C18 C19 C20 -176.35(19) . . . . ?
S2 C25 C26 C27 -178.87(17) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C1 C6 C7 C8 -2.0(3) . . . . ?
C1 C6 C7 C14 178.41(19) . . . . ?
C1 C10 C15 C16 -100.1(2) . . . . ?
C1 C10 C15 C20 81.5(3) . . . . ?
C2 C1 C6 C5 1.7(3) . . . . ?
C2 C1 C6 C7 -178.87(18) . . . . ?
C2 C1 C10 C9 -179.20(19) . . . . ?
C2 C1 C10 C15 -3.1(3) . . . . ?
C2 C3 C4 C5 1.3(3) . . . . ?
C3 C4 C5 C6 -0.9(3) . . . . ?
C4 C5 C6 C1 -0.6(3) . . . . ?
C4 C5 C6 C7 179.9(2) . . . . ?
C5 C6 C7 C8 177.46(19) . . . . ?
C5 C6 C7 C14 -2.2(3) . . . . ?
C6 C1 C2 C3 -1.3(3) . . . . ?
C6 C1 C10 C9 -2.2(3) . . . . ?
C6 C1 C10 C15 173.98(18) . . . . ?
C6 C7 C8 C9 -1.9(3) . . . . ?
C6 C7 C8 C11 178.29(18) . . . . ?
C6 C7 C14 C13 -179.0(2) . . . . ?
C7 C8 C9 C10 3.8(3) . . . . ?
C7 C8 C9 C22 -176.28(19) . . . . ?
C7 C8 C11 C12 1.6(3) . . . . ?
C8 C7 C14 C13 1.4(3) . . . . ?
C8 C9 C10 C1 -1.8(3) . . . . ?
C8 C9 C10 C15 -177.91(18) . . . . ?
C8 C9 C22 C23 67.6(3) . . . . ?
C8 C9 C22 C27 -108.3(2) . . . . ?
C8 C11 C12 C13 -0.3(3) . . . . ?
C9 C8 C11 C12 -178.2(2) . . . . ?
C9 C10 C15 C16 76.0(3) . . . . ?
C9 C10 C15 C20 -102.4(3) . . . . ?
C9 C22 C23 C24 -174.0(2) . . . . ?
C9 C22 C27 C26 173.9(2) . . . . ?
C10 C1 C2 C3 175.8(2) . . . . ?
C10 C1 C6 C5 -175.43(19) . . . . ?
C10 C1 C6 C7 4.0(3) . . . . ?
C10 C9 C22 C23 -112.4(2) . . . . ?
C10 C9 C22 C27 71.6(3) . . . . ?
C10 C15 C16 C17 -176.5(2) . . . . ?
C10 C15 C20 C19 175.8(2) . . . . ?
C11 C8 C9 C10 -176.4(2) . . . . ?
C11 C8 C9 C22 3.5(3) . . . . ?
C11 C12 C13 C14 -0.4(3) . . . . ?
C12 C13 C14 C7 -0.1(3) . . . . ?
C14 C7 C8 C9 177.76(19) . . . . ?
C14 C7 C8 C11 -2.1(3) . . . . ?
C15 C16 C17 C18 0.8(4) . . . . ?
C16 C15 C20 C19 -2.7(4) . . . . ?
C16 C17 C18 S1 175.79(18) . . . . ?
C16 C17 C18 C19 -2.9(4) . . . . ?
C17 C18 C19 C20 2.2(4) . . . . ?
C18 C19 C20 C15 0.6(4) . . . . ?
C20 C15 C16 C17 2.0(3) . . . . ?
C21 S1 C18 C17 -172.41(19) . . . . ?
C21 S1 C18 C19 6.2(3) . . . . ?
C22 C9 C10 C1 178.33(19) . . . . ?
C22 C9 C10 C15 2.2(3) . . . . ?
C22 C23 C24 C25 0.2(4) . . . . ?
C23 C22 C27 C26 -2.2(3) . . . . ?
C23 C24 C25 S2 178.66(18) . . . . ?
C23 C24 C25 C26 -2.4(3) . . . . ?
C24 C25 C26 C27 2.3(3) . . . . ?
C25 C26 C27 C22 0.0(3) . . . . ?
C27 C22 C23 C24 2.1(3) . . . . ?
C28 S2 C25 C24 -173.92(18) . . . . ?
C28 S2 C25 C26 7.2(2) . . . . ?


_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 1.733
_oxdiff_exptl_absorpt_empirical_full_min 0.694
####################################################################### 
# 
# 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_mo_ftch2_autored
_audit_block_doi                 10.5517/ccdc.csd.cc2klgbz
_database_code_depnum_ccdc_archive 'CCDC 2371231'
loop_
_audit_author_name
_audit_author_address
'shanshan shen'
;fuzhou university
China
;
_audit_update_record             
;
2024-07-16 deposited with the CCDC.	2025-04-30 downloaded from the CCDC.
;
_audit_creation_date             2024-07-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H22 S2'
_chemical_formula_sum            'C29 H22 S2'
_chemical_formula_weight         434.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C29 S2'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2762(5)
_cell_length_b                   11.0227(4)
_cell_length_c                   11.6637(6)
_cell_angle_alpha                65.358(4)
_cell_angle_beta                 84.730(4)
_cell_angle_gamma                63.792(4)
_cell_volume                     1070.48(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8145
_cell_measurement_temperature    296.15(10)
_cell_measurement_theta_max      29.7760
_cell_measurement_theta_min      1.9160
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.925
_exptl_absorpt_coefficient_mu    0.264
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.3
_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  0.0976
_diffrn_reflns_av_unetI/netI     0.1194
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.672
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23833
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.672
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.522
_diffrn_reflns_theta_min         1.933
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.15(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.672
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -25.75 154.25   1.00    1.00 -25.75   0.00  73.76    --   180
  2  φ    154.25 334.25   1.00    1.00 -25.75   0.00  73.76    --   180
  3  φ    154.25 334.25   1.00    1.00 -25.75   0.00  73.76    --   180
  4  φ    -25.75 154.25   1.00    1.00 -25.75   0.00  73.76    --   180
  5  φ   -350.61   9.39   0.50    1.00  13.88  -2.95 -28.85    --   720
  6  ω    -50.48   0.52   0.50    1.00    --   -4.43  94.56 -34.84  102
  7  ω    -61.48   0.52   0.50    1.00    --  -15.76  94.56 145.16  124
  8  ω    -92.76  21.74   0.50    1.00    --   -2.95 -59.25-123.92  229
  9  ω    -61.48   0.52   0.50    1.00    --  -15.76  94.56   1.16  124
 10  ω    -92.76  21.74   0.50    1.00    --   -2.95 -59.25 -51.92  229
 11  ω    -61.48   0.52   0.50    1.00    --  -15.76  94.56  73.16  124
 12  φ     -9.39 350.61   0.50    1.00  87.91  -2.95  28.85    --   720
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0652397000
_diffrn_orient_matrix_UB_12      0.0089873000
_diffrn_orient_matrix_UB_13      -0.0257653000
_diffrn_orient_matrix_UB_21      -0.0258465000
_diffrn_orient_matrix_UB_22      -0.0148141000
_diffrn_orient_matrix_UB_23      0.0605109000
_diffrn_orient_matrix_UB_31      -0.0327288000
_diffrn_orient_matrix_UB_32      0.0771619000
_diffrn_orient_matrix_UB_33      -0.0144573000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4057
_reflns_number_total             6575
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         6575
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1294
_refine_ls_R_factor_gt           0.0635
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0528P)²+0.2633P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1568
_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 Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C10(H10), C11(H11), C12(H12), C17(H17), C18(H18),
 C20(H20), C21(H21), C24(H24), C25(H25), C27(H27), C28(H28)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.68094(6) 0.46990(6) 1.04639(5) 0.02464(15) Uani 1 1 d . . . . .
S2 S 0.17253(7) 0.19773(7) 0.91994(6) 0.03311(17) Uani 1 1 d . . . . .
C1 C 0.8802(2) 0.2767(2) 0.5448(2) 0.0205(4) Uani 1 1 d . . . . .
C2 C 0.9888(2) 0.3179(2) 0.5573(2) 0.0258(5) Uani 1 1 d . . . . .
H2 H 0.985622 0.353795 0.617461 0.031 Uiso 1 1 calc R U . . .
C3 C 1.0996(3) 0.3046(2) 0.4798(2) 0.0310(5) Uani 1 1 d . . . . .
H3 H 1.169372 0.332889 0.489251 0.037 Uiso 1 1 calc R U . . .
C4 C 1.1124(3) 0.2502(2) 0.3866(2) 0.0287(5) Uani 1 1 d . . . . .
H4 H 1.188697 0.242921 0.336258 0.034 Uiso 1 1 calc R U . . .
C5 C 1.0090(2) 0.2081(2) 0.3725(2) 0.0245(5) Uani 1 1 d . . . . .
C6 C 0.8970(2) 0.2246(2) 0.4515(2) 0.0217(5) Uani 1 1 d . . . . .
C7 C 0.8013(2) 0.1756(2) 0.4282(2) 0.0206(4) Uani 1 1 d . . . . .
C8 C 0.8463(2) 0.1234(2) 0.3333(2) 0.0237(5) Uani 1 1 d . . . . .
C9 C 0.9839(3) 0.1424(2) 0.2892(2) 0.0256(5) Uani 1 1 d . . . . .
C10 C 0.7644(3) 0.0689(2) 0.3022(2) 0.0266(5) Uani 1 1 d . . . . .
H10 H 0.790277 0.030937 0.241337 0.032 Uiso 1 1 calc R U . . .
C11 C 0.6399(3) 0.0723(2) 0.3652(2) 0.0268(5) Uani 1 1 d . . . . .
H11 H 0.582750 0.038077 0.342493 0.032 Uiso 1 1 calc R U . . .
C12 C 0.5977(2) 0.1236(2) 0.4589(2) 0.0238(5) Uani 1 1 d . . . . .
H12 H 0.514283 0.123655 0.497271 0.029 Uiso 1 1 calc R U . . .
C13 C 0.6828(2) 0.1759(2) 0.4959(2) 0.0210(4) Uani 1 1 d . . . . .
C14 C 0.6631(2) 0.2288(2) 0.5950(2) 0.0195(4) Uani 1 1 d . . . . .
C15 C 0.7580(2) 0.2769(2) 0.6179(2) 0.0201(4) Uani 1 1 d . . . . .
C16 C 0.7392(2) 0.3262(2) 0.7220(2) 0.0201(4) Uani 1 1 d . . . . .
C17 C 0.6714(2) 0.4771(2) 0.6955(2) 0.0243(5) Uani 1 1 d . . . . .
H17 H 0.638704 0.547406 0.611849 0.029 Uiso 1 1 calc R U . . .
C18 C 0.6514(2) 0.5247(2) 0.7917(2) 0.0240(5) Uani 1 1 d . . . . .
H18 H 0.604261 0.626157 0.772016 0.029 Uiso 1 1 calc R U . . .
C19 C 0.7014(2) 0.4220(2) 0.9171(2) 0.0198(4) Uani 1 1 d . . . . .
C20 C 0.7709(2) 0.2705(2) 0.9439(2) 0.0255(5) Uani 1 1 d . . . . .
H20 H 0.805529 0.200146 1.027284 0.031 Uiso 1 1 calc R U . . .
C21 C 0.7889(2) 0.2238(2) 0.8480(2) 0.0251(5) Uani 1 1 d . . . . .
H21 H 0.834862 0.122377 0.867890 0.030 Uiso 1 1 calc R U . . .
C22 C 0.5848(3) 0.6698(2) 0.9725(2) 0.0305(5) Uani 1 1 d . . . . .
H22A H 0.645382 0.709220 0.917569 0.046 Uiso 1 1 calc R U . . .
H22B H 0.560725 0.706922 1.036745 0.046 Uiso 1 1 calc R U . . .
H22C H 0.496748 0.700083 0.923843 0.046 Uiso 1 1 calc R U . . .
C23 C 0.5401(2) 0.2260(2) 0.6728(2) 0.0195(4) Uani 1 1 d . . . . .
C24 C 0.4163(2) 0.3557(2) 0.6603(2) 0.0221(5) Uani 1 1 d . . . . .
H24 H 0.410658 0.447375 0.602703 0.026 Uiso 1 1 calc R U . . .
C25 C 0.3013(2) 0.3520(2) 0.7310(2) 0.0238(5) Uani 1 1 d . . . . .
H25 H 0.218824 0.440354 0.718880 0.029 Uiso 1 1 calc R U . . .
C26 C 0.3085(2) 0.2167(2) 0.8203(2) 0.0223(5) Uani 1 1 d . . . . .
C27 C 0.4330(2) 0.0856(2) 0.8345(2) 0.0246(5) Uani 1 1 d . . . . .
H27 H 0.439932 -0.005881 0.893728 0.030 Uiso 1 1 calc R U . . .
C28 C 0.5452(2) 0.0907(2) 0.7618(2) 0.0246(5) Uani 1 1 d . . . . .
H28 H 0.626288 0.002153 0.772057 0.030 Uiso 1 1 calc R U . . .
C29 C 0.0510(3) 0.3867(3) 0.8923(3) 0.0350(6) Uani 1 1 d . . . . .
H29A H -0.000534 0.439041 0.808618 0.052 Uiso 1 1 calc R U . . .
H29B H 0.106170 0.434831 0.899572 0.052 Uiso 1 1 calc R U . . .
H29C H -0.017680 0.387439 0.953949 0.052 Uiso 1 1 calc R U . . .
H9A H 0.974(3) 0.209(3) 0.197(3) 0.032(7) Uiso 1 1 d . . . . .
H9B H 1.068(3) 0.045(2) 0.305(2) 0.024(6) Uiso 1 1 d . . . . .


_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 C19 1.762(2) . ?
S1 C22 1.795(2) . ?
S2 C26 1.762(2) . ?
S2 C29 1.794(2) . ?
C1 C2 1.417(3) . ?
C1 C6 1.393(3) . ?
C1 C15 1.451(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.381(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.416(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(3) . ?
C5 C6 1.402(3) . ?
C5 C9 1.528(3) . ?
C6 C7 1.406(3) . ?
C7 C8 1.405(3) . ?
C7 C13 1.388(3) . ?
C8 C9 1.532(3) . ?
C8 C10 1.373(3) . ?
C9 H9A 1.00(3) . ?
C9 H9B 0.99(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.410(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.383(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.415(3) . ?
C13 C14 1.460(3) . ?
C14 C15 1.389(3) . ?
C14 C23 1.491(3) . ?
C15 C16 1.490(3) . ?
C16 C17 1.391(3) . ?
C16 C21 1.393(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.390(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.389(3) . ?
C19 C20 1.396(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.381(3) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.391(3) . ?
C23 C28 1.398(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.384(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.391(3) . ?
C26 C27 1.400(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.374(3) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 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
C19 S1 C22 103.02(11) . . ?
C26 S2 C29 102.98(11) . . ?
C2 C1 C15 129.0(2) . . ?
C6 C1 C2 114.7(2) . . ?
C6 C1 C15 116.27(19) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.7(2) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 118.3 . . ?
C2 C3 C4 123.5(2) . . ?
C4 C3 H3 118.3 . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.3(2) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 C6 116.8(2) . . ?
C4 C5 C9 135.4(2) . . ?
C6 C5 C9 107.77(19) . . ?
C1 C6 C5 126.9(2) . . ?
C1 C6 C7 122.3(2) . . ?
C5 C6 C7 110.7(2) . . ?
C8 C7 C6 110.71(19) . . ?
C13 C7 C6 122.7(2) . . ?
C13 C7 C8 126.6(2) . . ?
C7 C8 C9 107.56(19) . . ?
C10 C8 C7 117.2(2) . . ?
C10 C8 C9 135.2(2) . . ?
C5 C9 C8 103.23(18) . . ?
C5 C9 H9A 111.0(14) . . ?
C5 C9 H9B 110.0(13) . . ?
C8 C9 H9A 114.0(14) . . ?
C8 C9 H9B 111.2(13) . . ?
H9A C9 H9B 107.4(19) . . ?
C8 C10 H10 121.0 . . ?
C8 C10 C11 118.0(2) . . ?
C11 C10 H10 121.0 . . ?
C10 C11 H11 118.1 . . ?
C12 C11 C10 123.8(2) . . ?
C12 C11 H11 118.1 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.4(2) . . ?
C13 C12 H12 120.3 . . ?
C7 C13 C12 114.85(19) . . ?
C7 C13 C14 116.20(19) . . ?
C12 C13 C14 128.9(2) . . ?
C13 C14 C23 117.95(18) . . ?
C15 C14 C13 121.01(19) . . ?
C15 C14 C23 121.02(18) . . ?
C1 C15 C16 118.04(18) . . ?
C14 C15 C1 121.53(19) . . ?
C14 C15 C16 120.40(19) . . ?
C17 C16 C15 120.6(2) . . ?
C17 C16 C21 118.0(2) . . ?
C21 C16 C15 121.46(18) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.2(2) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.47(19) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 S1 124.25(15) . . ?
C18 C19 C20 118.4(2) . . ?
C20 C19 S1 117.30(17) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(2) . . ?
C21 C20 H20 119.6 . . ?
C16 C21 H21 119.4 . . ?
C20 C21 C16 121.10(19) . . ?
C20 C21 H21 119.4 . . ?
S1 C22 H22A 109.5 . . ?
S1 C22 H22B 109.5 . . ?
S1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C14 122.18(18) . . ?
C24 C23 C28 117.3(2) . . ?
C28 C23 C14 120.54(18) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 C23 121.80(19) . . ?
C25 C24 H24 119.1 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.30(19) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 S2 124.63(17) . . ?
C25 C26 C27 118.4(2) . . ?
C27 C26 S2 116.98(16) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.7(2) . . ?
C28 C27 H27 119.6 . . ?
C23 C28 H28 119.2 . . ?
C27 C28 C23 121.5(2) . . ?
C27 C28 H28 119.2 . . ?
S2 C29 H29A 109.5 . . ?
S2 C29 H29B 109.5 . . ?
S2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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 C19 C20 C21 178.87(18) . . . . ?
S2 C26 C27 C28 -179.05(17) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C1 C6 C7 C8 -177.58(18) . . . . ?
C1 C6 C7 C13 0.3(3) . . . . ?
C1 C15 C16 C17 81.8(3) . . . . ?
C1 C15 C16 C21 -98.0(2) . . . . ?
C2 C1 C6 C5 0.8(3) . . . . ?
C2 C1 C6 C7 178.43(19) . . . . ?
C2 C1 C15 C14 -178.2(2) . . . . ?
C2 C1 C15 C16 0.0(3) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C3 C4 C5 C6 0.8(3) . . . . ?
C3 C4 C5 C9 -178.3(2) . . . . ?
C4 C5 C6 C1 -1.2(3) . . . . ?
C4 C5 C6 C7 -179.07(18) . . . . ?
C4 C5 C9 C8 178.4(2) . . . . ?
C5 C6 C7 C8 0.4(2) . . . . ?
C5 C6 C7 C13 178.25(18) . . . . ?
C6 C1 C2 C3 0.0(3) . . . . ?
C6 C1 C15 C14 -0.5(3) . . . . ?
C6 C1 C15 C16 177.72(18) . . . . ?
C6 C5 C9 C8 -0.6(2) . . . . ?
C6 C7 C8 C9 -0.8(2) . . . . ?
C6 C7 C8 C10 178.75(18) . . . . ?
C6 C7 C13 C12 179.56(19) . . . . ?
C6 C7 C13 C14 -0.7(3) . . . . ?
C7 C8 C9 C5 0.9(2) . . . . ?
C7 C8 C10 C11 1.4(3) . . . . ?
C7 C13 C14 C15 0.6(3) . . . . ?
C7 C13 C14 C23 -177.96(17) . . . . ?
C8 C7 C13 C12 -2.9(3) . . . . ?
C8 C7 C13 C14 176.77(19) . . . . ?
C8 C10 C11 C12 -1.8(3) . . . . ?
C9 C5 C6 C1 178.0(2) . . . . ?
C9 C5 C6 C7 0.2(2) . . . . ?
C9 C8 C10 C11 -179.2(2) . . . . ?
C10 C8 C9 C5 -178.6(2) . . . . ?
C10 C11 C12 C13 -0.2(3) . . . . ?
C11 C12 C13 C7 2.4(3) . . . . ?
C11 C12 C13 C14 -177.2(2) . . . . ?
C12 C13 C14 C15 -179.8(2) . . . . ?
C12 C13 C14 C23 1.7(3) . . . . ?
C13 C7 C8 C9 -178.56(19) . . . . ?
C13 C7 C8 C10 1.0(3) . . . . ?
C13 C14 C15 C1 0.0(3) . . . . ?
C13 C14 C15 C16 -178.15(18) . . . . ?
C13 C14 C23 C24 -108.4(2) . . . . ?
C13 C14 C23 C28 71.2(3) . . . . ?
C14 C15 C16 C17 -99.9(2) . . . . ?
C14 C15 C16 C21 80.2(3) . . . . ?
C14 C23 C24 C25 178.63(19) . . . . ?
C14 C23 C28 C27 -179.9(2) . . . . ?
C15 C1 C2 C3 177.8(2) . . . . ?
C15 C1 C6 C5 -177.28(19) . . . . ?
C15 C1 C6 C7 0.3(3) . . . . ?
C15 C14 C23 C24 73.1(3) . . . . ?
C15 C14 C23 C28 -107.3(2) . . . . ?
C15 C16 C17 C18 179.2(2) . . . . ?
C15 C16 C21 C20 -179.9(2) . . . . ?
C16 C17 C18 C19 1.1(3) . . . . ?
C17 C16 C21 C20 0.2(3) . . . . ?
C17 C18 C19 S1 -179.57(17) . . . . ?
C17 C18 C19 C20 -0.4(3) . . . . ?
C18 C19 C20 C21 -0.3(3) . . . . ?
C19 C20 C21 C16 0.5(3) . . . . ?
C21 C16 C17 C18 -1.0(3) . . . . ?
C22 S1 C19 C18 0.5(2) . . . . ?
C22 S1 C19 C20 -178.65(17) . . . . ?
C23 C14 C15 C1 178.52(18) . . . . ?
C23 C14 C15 C16 0.4(3) . . . . ?
C23 C24 C25 C26 1.8(3) . . . . ?
C24 C23 C28 C27 -0.3(3) . . . . ?
C24 C25 C26 S2 177.69(17) . . . . ?
C24 C25 C26 C27 -1.2(3) . . . . ?
C25 C26 C27 C28 -0.1(3) . . . . ?
C26 C27 C28 C23 0.8(3) . . . . ?
C28 C23 C24 C25 -1.0(3) . . . . ?
C29 S2 C26 C25 -8.5(2) . . . . ?
C29 S2 C26 C27 170.43(18) . . . . ?


_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.671
_oxdiff_exptl_absorpt_empirical_full_min 0.453
####################################################################### 
# 
# 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_mo_ftco_autored
_audit_block_doi                 10.5517/ccdc.csd.cc2kgtvq
_database_code_depnum_ccdc_archive 'CCDC 2367744'
loop_
_audit_author_name
_audit_author_address
FT-CO
;fuzhou university
China
;
_audit_update_record             
;
2024-07-03 deposited with the CCDC.	2025-04-30 downloaded from the CCDC.
;
_audit_creation_date             2024-06-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H20 O S2'
_chemical_formula_sum            'C29 H20 O S2'
_chemical_formula_weight         448.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C29 S2 O'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1764(6)
_cell_length_b                   11.0252(9)
_cell_length_c                   11.7176(8)
_cell_angle_alpha                66.231(7)
_cell_angle_beta                 86.740(5)
_cell_angle_gamma                63.175(7)
_cell_volume                     1061.04(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4927
_cell_measurement_temperature    296.15(10)
_cell_measurement_theta_max      30.5600
_cell_measurement_theta_min      1.9190
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.923
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.124a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.3
_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  0.1080
_diffrn_reflns_av_unetI/netI     0.1213
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.701
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            36458
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.701
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.749
_diffrn_reflns_theta_min         1.922
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.15(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.701
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -25.75 154.25   1.00    1.00 -25.75   0.00  73.76    --   180
  2  φ    154.25 334.25   1.00    1.00 -25.75   0.00  73.76    --   180
  3  φ    154.25 334.25   1.00    1.00 -25.75   0.00  73.76    --   180
  4  φ    -25.75 154.25   1.00    1.00 -25.75   0.00  73.76    --   180
  5  φ   -350.61   9.39   0.50    1.00  13.88  -2.95 -28.85    --   720
  6  ω    -50.55   0.45   0.50    1.00    --   -4.43  94.56 -34.84  102
  7  ω    -61.89   0.11   0.50    1.00    --  -15.76  94.56 145.16  124
  8  ω    -93.92  22.58   0.50    1.00    --   -2.95 -59.25 -51.92  233
  9  ω    -61.89   0.11   0.50    1.00    --  -15.76  94.56   1.16  124
 10  ω    -93.92  22.58   0.50    1.00    --   -2.95 -59.25-123.92  233
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0488179000
_diffrn_orient_matrix_UB_12      0.0572582000
_diffrn_orient_matrix_UB_13      -0.0566975000
_diffrn_orient_matrix_UB_21      0.0009711000
_diffrn_orient_matrix_UB_22      -0.0552510000
_diffrn_orient_matrix_UB_23      -0.0170102000
_diffrn_orient_matrix_UB_31      -0.0621507000
_diffrn_orient_matrix_UB_32      0.0016089000
_diffrn_orient_matrix_UB_33      0.0312398000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4125
_reflns_number_total             6931
_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 1.171.43.124a (Rigaku OD, 2024)'
_computing_data_collection       
'PROGRAM:BIS 8.5.0.27 Release/2023-03-20 && APEX5 2023.9-2                       '
_computing_data_reduction        'CrysAlisPro 1.171.43.124a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         6931
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1354
_refine_ls_R_factor_gt           0.0600
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0468P)²+0.1729P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1376
_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 Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C11(H11), C12(H12), C13(H13), C17(H17), C18(H18),
 C20(H20), C21(H21), C24(H24), C25(H25), C27(H27), C28(H28)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C29(H29A,H29B,H29C)
;
_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 0.68889(6) 0.46196(6) 1.05050(5) 0.02233(13) Uani 1 1 d . . . . .
S2 S 0.18780(6) 0.18375(6) 0.91863(6) 0.02929(15) Uani 1 1 d . . . . .
O1 O 1.04860(16) 0.11682(17) 0.21405(14) 0.0287(4) Uani 1 1 d . . . . .
C1 C 0.8422(2) 0.1254(2) 0.33588(18) 0.0199(4) Uani 1 1 d . . . . .
C2 C 0.7610(2) 0.0704(2) 0.30289(19) 0.0228(4) Uani 1 1 d . . . . .
H2 H 0.786042 0.033526 0.241697 0.027 Uiso 1 1 calc R U . . .
C3 C 0.6376(2) 0.0718(2) 0.36557(19) 0.0226(4) Uani 1 1 d . . . . .
H3 H 0.579693 0.037555 0.342430 0.027 Uiso 1 1 calc R U . . .
C4 C 0.5987(2) 0.1218(2) 0.45964(19) 0.0213(4) Uani 1 1 d . . . . .
H4 H 0.516723 0.120091 0.498172 0.026 Uiso 1 1 calc R U . . .
C5 C 0.6835(2) 0.1755(2) 0.49728(18) 0.0166(4) Uani 1 1 d . . . . .
C6 C 0.8007(2) 0.1758(2) 0.43090(18) 0.0177(4) Uani 1 1 d . . . . .
C7 C 0.8962(2) 0.2263(2) 0.45493(18) 0.0177(4) Uani 1 1 d . . . . .
C8 C 0.8819(2) 0.2764(2) 0.54807(18) 0.0169(4) Uani 1 1 d . . . . .
C9 C 0.7610(2) 0.2754(2) 0.62062(18) 0.0170(4) Uani 1 1 d . . . . .
C10 C 0.6660(2) 0.2276(2) 0.59637(18) 0.0166(4) Uani 1 1 d . . . . .
C11 C 0.9913(2) 0.3181(2) 0.5613(2) 0.0219(4) Uani 1 1 d . . . . .
H11 H 0.990001 0.352290 0.622354 0.026 Uiso 1 1 calc R U . . .
C12 C 1.0998(2) 0.3082(2) 0.4839(2) 0.0250(5) Uani 1 1 d . . . . .
H12 H 1.169375 0.337396 0.493996 0.030 Uiso 1 1 calc R U . . .
C13 C 1.1099(2) 0.2555(2) 0.3899(2) 0.0241(5) Uani 1 1 d . . . . .
H13 H 1.184263 0.249881 0.339225 0.029 Uiso 1 1 calc R U . . .
C14 C 1.0060(2) 0.2131(2) 0.37624(19) 0.0203(4) Uani 1 1 d . . . . .
C15 C 0.9778(2) 0.1473(2) 0.29413(19) 0.0211(4) Uani 1 1 d . . . . .
C16 C 0.7441(2) 0.3237(2) 0.72492(18) 0.0164(4) Uani 1 1 d . . . . .
C17 C 0.6711(2) 0.4749(2) 0.69988(19) 0.0222(4) Uani 1 1 d . . . . .
H17 H 0.634457 0.546468 0.616867 0.027 Uiso 1 1 calc R U . . .
C18 C 0.6517(2) 0.5212(2) 0.79649(19) 0.0212(4) Uani 1 1 d . . . . .
H18 H 0.601366 0.622934 0.777896 0.025 Uiso 1 1 calc R U . . .
C19 C 0.7074(2) 0.4160(2) 0.92050(19) 0.0179(4) Uani 1 1 d . . . . .
C20 C 0.7839(2) 0.2636(2) 0.94583(19) 0.0213(4) Uani 1 1 d . . . . .
H20 H 0.823542 0.192064 1.028518 0.026 Uiso 1 1 calc R U . . .
C21 C 0.8013(2) 0.2185(2) 0.84949(19) 0.0197(4) Uani 1 1 d . . . . .
H21 H 0.851581 0.116766 0.867979 0.024 Uiso 1 1 calc R U . . .
C22 C 0.5848(2) 0.6631(2) 0.9780(2) 0.0272(5) Uani 1 1 d . . . . .
H22A H 0.644053 0.703985 0.925848 0.041 Uiso 1 1 calc R U . . .
H22B H 0.559410 0.699387 1.042338 0.041 Uiso 1 1 calc R U . . .
H22C H 0.495321 0.693531 0.927212 0.041 Uiso 1 1 calc R U . . .
C23 C 0.5448(2) 0.2229(2) 0.67267(18) 0.0165(4) Uani 1 1 d . . . . .
C24 C 0.4156(2) 0.3521(2) 0.65900(19) 0.0198(4) Uani 1 1 d . . . . .
H24 H 0.404696 0.445003 0.601431 0.024 Uiso 1 1 calc R U . . .
C25 C 0.3025(2) 0.3455(2) 0.72954(19) 0.0201(4) Uani 1 1 d . . . . .
H25 H 0.215957 0.433217 0.717282 0.024 Uiso 1 1 calc R U . . .
C26 C 0.3184(2) 0.2081(2) 0.81832(18) 0.0193(4) Uani 1 1 d . . . . .
C27 C 0.4481(2) 0.0779(2) 0.83369(19) 0.0211(4) Uani 1 1 d . . . . .
H27 H 0.460143 -0.014648 0.893137 0.025 Uiso 1 1 calc R U . . .
C28 C 0.5591(2) 0.0847(2) 0.76154(19) 0.0196(4) Uani 1 1 d . . . . .
H28 H 0.644268 -0.003384 0.772117 0.023 Uiso 1 1 calc R U . . .
C29 C 0.0614(2) 0.3708(3) 0.8991(2) 0.0309(5) Uani 1 1 d . . . . .
H29A H 0.000493 0.426251 0.817801 0.046 Uiso 1 1 calc R U . . .
H29B H 0.117055 0.419358 0.905278 0.046 Uiso 1 1 calc R U . . .
H29C H -0.000822 0.366841 0.963790 0.046 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 C19 1.7655(19) . ?
S1 C22 1.796(2) . ?
S2 C26 1.7635(18) . ?
S2 C29 1.794(2) . ?
O1 C15 1.213(2) . ?
C1 C2 1.370(3) . ?
C1 C6 1.401(3) . ?
C1 C15 1.527(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.416(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.416(3) . ?
C5 C6 1.387(2) . ?
C5 C10 1.460(3) . ?
C6 C7 1.405(3) . ?
C7 C8 1.384(3) . ?
C7 C14 1.402(2) . ?
C8 C9 1.458(2) . ?
C8 C11 1.419(3) . ?
C9 C10 1.380(3) . ?
C9 C16 1.492(3) . ?
C10 C23 1.490(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.382(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.418(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.374(3) . ?
C14 C15 1.522(3) . ?
C16 C17 1.389(3) . ?
C16 C21 1.392(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.390(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.386(3) . ?
C19 C20 1.400(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.380(3) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.390(3) . ?
C23 C28 1.402(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.391(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.390(3) . ?
C26 C27 1.394(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.383(3) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 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
C19 S1 C22 102.86(10) . . ?
C26 S2 C29 103.51(10) . . ?
C2 C1 C6 118.42(18) . . ?
C2 C1 C15 135.46(18) . . ?
C6 C1 C15 106.12(17) . . ?
C1 C2 H2 121.3 . . ?
C1 C2 C3 117.42(18) . . ?
C3 C2 H2 121.3 . . ?
C2 C3 H3 118.4 . . ?
C4 C3 C2 123.24(19) . . ?
C4 C3 H3 118.4 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.15(18) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C10 129.20(17) . . ?
C6 C5 C4 114.55(17) . . ?
C6 C5 C10 116.24(17) . . ?
C1 C6 C7 111.42(16) . . ?
C5 C6 C1 126.17(18) . . ?
C5 C6 C7 122.40(17) . . ?
C8 C7 C6 122.53(16) . . ?
C8 C7 C14 126.45(18) . . ?
C14 C7 C6 110.99(17) . . ?
C7 C8 C9 116.32(17) . . ?
C7 C8 C11 114.54(16) . . ?
C11 C8 C9 129.12(17) . . ?
C8 C9 C16 118.34(16) . . ?
C10 C9 C8 121.33(17) . . ?
C10 C9 C16 120.32(16) . . ?
C5 C10 C23 117.50(16) . . ?
C9 C10 C5 121.16(16) . . ?
C9 C10 C23 121.31(17) . . ?
C8 C11 H11 119.9 . . ?
C12 C11 C8 120.28(18) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 118.5 . . ?
C11 C12 C13 123.04(19) . . ?
C13 C12 H12 118.5 . . ?
C12 C13 H13 121.2 . . ?
C14 C13 C12 117.66(17) . . ?
C14 C13 H13 121.2 . . ?
C7 C14 C15 106.47(17) . . ?
C13 C14 C7 118.02(18) . . ?
C13 C14 C15 135.49(17) . . ?
O1 C15 C1 127.30(19) . . ?
O1 C15 C14 127.69(18) . . ?
C14 C15 C1 105.01(15) . . ?
C17 C16 C9 120.71(18) . . ?
C17 C16 C21 118.46(17) . . ?
C21 C16 C9 120.83(17) . . ?
C16 C17 H17 119.4 . . ?
C16 C17 C18 121.26(19) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.05(18) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 S1 123.90(15) . . ?
C18 C19 C20 118.85(18) . . ?
C20 C19 S1 117.25(15) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.74(19) . . ?
C21 C20 H20 119.6 . . ?
C16 C21 H21 119.7 . . ?
C20 C21 C16 120.61(18) . . ?
C20 C21 H21 119.7 . . ?
S1 C22 H22A 109.5 . . ?
S1 C22 H22B 109.5 . . ?
S1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C10 122.20(17) . . ?
C24 C23 C28 118.01(17) . . ?
C28 C23 C10 119.79(17) . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.43(18) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.12(18) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 S2 124.97(15) . . ?
C25 C26 C27 118.91(17) . . ?
C27 C26 S2 116.09(15) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.76(18) . . ?
C28 C27 H27 119.6 . . ?
C23 C28 H28 119.6 . . ?
C27 C28 C23 120.74(18) . . ?
C27 C28 H28 119.6 . . ?
S2 C29 H29A 109.5 . . ?
S2 C29 H29B 109.5 . . ?
S2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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 C19 C20 C21 179.07(15) . . . . ?
S2 C26 C27 C28 -178.69(16) . . . . ?
C1 C2 C3 C4 -1.8(3) . . . . ?
C1 C6 C7 C8 -177.51(18) . . . . ?
C1 C6 C7 C14 0.5(2) . . . . ?
C2 C1 C6 C5 0.3(3) . . . . ?
C2 C1 C6 C7 179.04(18) . . . . ?
C2 C1 C15 O1 0.0(4) . . . . ?
C2 C1 C15 C14 -179.1(2) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C3 C4 C5 C6 1.5(3) . . . . ?
C3 C4 C5 C10 -177.5(2) . . . . ?
C4 C5 C6 C1 -1.8(3) . . . . ?
C4 C5 C6 C7 179.58(19) . . . . ?
C4 C5 C10 C9 179.5(2) . . . . ?
C4 C5 C10 C23 1.3(3) . . . . ?
C5 C6 C7 C8 1.3(3) . . . . ?
C5 C6 C7 C14 179.24(18) . . . . ?
C5 C10 C23 C24 -107.4(2) . . . . ?
C5 C10 C23 C28 72.5(2) . . . . ?
C6 C1 C2 C3 1.5(3) . . . . ?
C6 C1 C15 O1 179.5(2) . . . . ?
C6 C1 C15 C14 0.4(2) . . . . ?
C6 C5 C10 C9 0.5(3) . . . . ?
C6 C5 C10 C23 -177.69(17) . . . . ?
C6 C7 C8 C9 -0.4(3) . . . . ?
C6 C7 C8 C11 177.99(18) . . . . ?
C6 C7 C14 C13 -178.86(18) . . . . ?
C6 C7 C14 C15 -0.2(2) . . . . ?
C7 C8 C9 C10 -0.4(3) . . . . ?
C7 C8 C9 C16 178.02(18) . . . . ?
C7 C8 C11 C12 0.5(3) . . . . ?
C7 C14 C15 O1 -179.3(2) . . . . ?
C7 C14 C15 C1 -0.2(2) . . . . ?
C8 C7 C14 C13 -1.0(3) . . . . ?
C8 C7 C14 C15 177.71(19) . . . . ?
C8 C9 C10 C5 0.3(3) . . . . ?
C8 C9 C10 C23 178.45(17) . . . . ?
C8 C9 C16 C17 82.2(2) . . . . ?
C8 C9 C16 C21 -97.8(2) . . . . ?
C8 C11 C12 C13 -0.8(3) . . . . ?
C9 C8 C11 C12 178.6(2) . . . . ?
C9 C10 C23 C24 74.3(3) . . . . ?
C9 C10 C23 C28 -105.8(2) . . . . ?
C9 C16 C17 C18 178.53(18) . . . . ?
C9 C16 C21 C20 -179.26(18) . . . . ?
C10 C5 C6 C1 177.30(19) . . . . ?
C10 C5 C6 C7 -1.3(3) . . . . ?
C10 C9 C16 C17 -99.4(2) . . . . ?
C10 C9 C16 C21 80.6(2) . . . . ?
C10 C23 C24 C25 178.93(18) . . . . ?
C10 C23 C28 C27 179.76(18) . . . . ?
C11 C8 C9 C10 -178.5(2) . . . . ?
C11 C8 C9 C16 -0.1(3) . . . . ?
C11 C12 C13 C14 0.1(3) . . . . ?
C12 C13 C14 C7 0.7(3) . . . . ?
C12 C13 C14 C15 -177.5(2) . . . . ?
C13 C14 C15 O1 -0.9(4) . . . . ?
C13 C14 C15 C1 178.2(2) . . . . ?
C14 C7 C8 C9 -178.03(19) . . . . ?
C14 C7 C8 C11 0.4(3) . . . . ?
C15 C1 C2 C3 -179.1(2) . . . . ?
C15 C1 C6 C5 -179.27(18) . . . . ?
C15 C1 C6 C7 -0.5(2) . . . . ?
C16 C9 C10 C5 -178.07(17) . . . . ?
C16 C9 C10 C23 0.1(3) . . . . ?
C16 C17 C18 C19 0.8(3) . . . . ?
C17 C16 C21 C20 0.8(3) . . . . ?
C17 C18 C19 S1 -179.82(15) . . . . ?
C17 C18 C19 C20 0.6(3) . . . . ?
C18 C19 C20 C21 -1.3(3) . . . . ?
C19 C20 C21 C16 0.6(3) . . . . ?
C21 C16 C17 C18 -1.5(3) . . . . ?
C22 S1 C19 C18 0.94(19) . . . . ?
C22 S1 C19 C20 -179.43(15) . . . . ?
C23 C24 C25 C26 1.6(3) . . . . ?
C24 C23 C28 C27 -0.3(3) . . . . ?
C24 C25 C26 S2 177.24(15) . . . . ?
C24 C25 C26 C27 -1.0(3) . . . . ?
C25 C26 C27 C28 -0.3(3) . . . . ?
C26 C27 C28 C23 1.0(3) . . . . ?
C28 C23 C24 C25 -1.0(3) . . . . ?
C29 S2 C26 C25 -11.2(2) . . . . ?
C29 S2 C26 C27 167.07(16) . . . . ?


_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 1.483
_oxdiff_exptl_absorpt_empirical_full_min 0.813
####################################################################### 
# 
# 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_mo_ftoh_autored
_database_code_depnum_ccdc_archive 'CCDC 2367745'
loop_
_audit_author_name
_audit_author_address
'shanshan shen'
;fuzhou university
China
;
_audit_update_record             
;
2024-07-03 deposited with the CCDC.	2025-04-30 downloaded from the CCDC.
;
_audit_creation_date             2024-06-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H21.696 O S2'
_chemical_formula_sum            'C29 H22 O S2'
_chemical_formula_weight         450.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C29 S2 O'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2519(8)
_cell_length_b                   10.7695(6)
_cell_length_c                   12.0148(6)
_cell_angle_alpha                66.426(5)
_cell_angle_beta                 85.195(5)
_cell_angle_gamma                64.595(7)
_cell_volume                     1092.05(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4645
_cell_measurement_temperature    296.15(10)
_cell_measurement_theta_max      27.7670
_cell_measurement_theta_min      1.8380
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.925
_exptl_absorpt_coefficient_mu    0.264
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.124a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.3
_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  0.1206
_diffrn_reflns_av_unetI/netI     0.1183
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.719
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            39858
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.719
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.614
_diffrn_reflns_theta_min         1.860
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.15(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.719
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -25.75 154.25   1.00    1.00 -25.75   0.00  73.76    --   180
  2  φ    154.25 334.25   1.00    1.00 -25.75   0.00  73.76    --   180
  3  φ    154.25 334.25   1.00    1.00 -25.75   0.00  73.76    --   180
  4  φ    -25.75 154.25   1.00    1.00 -25.75   0.00  73.76    --   180
  5  φ   -350.61   9.39   0.50    1.00  13.88  -2.95 -28.85    --   720
  6  ω    -61.89   0.11   0.50    1.00    --  -15.76  94.56 145.16  124
  7  ω    -93.92  22.58   0.50    1.00    --   -2.95 -59.25 -51.92  233
  8  ω    -61.89   0.11   0.50    1.00    --  -15.76  94.56   1.16  124
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0689751000
_diffrn_orient_matrix_UB_12      0.0007749000
_diffrn_orient_matrix_UB_13      -0.0016133000
_diffrn_orient_matrix_UB_21      0.0060323000
_diffrn_orient_matrix_UB_22      -0.0235919000
_diffrn_orient_matrix_UB_23      0.0643230000
_diffrn_orient_matrix_UB_31      0.0337555000
_diffrn_orient_matrix_UB_32      -0.0761469000
_diffrn_orient_matrix_UB_33      0.0074795000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4114
_reflns_number_total             7241
_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 1.171.43.124a (Rigaku OD, 2024)'
_computing_data_collection       
'PROGRAM:BIS 8.5.0.27 Release/2023-03-20 && APEX5 2023.9-2                       '
_computing_data_reduction        'CrysAlisPro 1.171.43.124a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         7241
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1424
_refine_ls_R_factor_gt           0.0631
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0546P)²+0.2657P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1558
_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, All O(H) groups
2. Restrained distances
 O1-C15 \\sim O1A-C15
 with sigma of 0.02
 O1A-C15 \\sim O1-C15
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O1A) = Uanis(O1)
4. Others
 Sof(O1A)=Sof(H1A)=1-FVAR(1)
 Sof(O1)=Sof(H15)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C15(H15)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C11(H11), C12(H12), C13(H13), C17(H17), C18(H18),
 C20(H20), C21(H21), C24(H24), C25(H25), C27(H27), C28(H28)
5.c Tetrahedral OH refined with riding coordinates:
 O1A(H1A)
5.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C29(H29A,H29B,H29C)
5.e Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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 0.81776(7) 0.81269(7) 0.08581(6) 0.03549(17) Uani 1 1 d . . . . .
S2 S 0.32210(6) 0.53417(6) -0.04205(5) 0.02883(15) Uani 1 1 d . . . . .
O1 O -0.0019(3) 0.7959(3) 0.8219(2) 0.0322(5) Uani 0.676(3) 1 d D . P A 1
H1 H 0.062463 0.710329 0.855403 0.048 Uiso 0.70(5) 1 calc R U . A 1
C1 C -0.0095(3) 0.7861(2) 0.6199(2) 0.0276(5) Uani 1 1 d . . . . .
C2 C -0.1150(3) 0.7470(2) 0.6034(2) 0.0299(5) Uani 1 1 d . . . . .
H2 H -0.190981 0.753868 0.652161 0.036 Uiso 1 1 calc R U . . .
C3 C -0.1047(2) 0.6960(2) 0.5100(2) 0.0294(5) Uani 1 1 d . . . . .
H3 H -0.175896 0.669317 0.498195 0.035 Uiso 1 1 calc R U . . .
C4 C 0.0064(2) 0.6838(2) 0.4352(2) 0.0257(5) Uani 1 1 d . . . . .
H4 H 0.008227 0.650150 0.374587 0.031 Uiso 1 1 calc R U . . .
C5 C 0.1170(2) 0.7224(2) 0.45073(18) 0.0211(4) Uani 1 1 d . . . . .
C6 C 0.1030(2) 0.7707(2) 0.54430(18) 0.0223(4) Uani 1 1 d . . . . .
C7 C 0.2001(2) 0.8185(2) 0.57022(18) 0.0224(4) Uani 1 1 d . . . . .
C8 C 0.3190(2) 0.8191(2) 0.50579(18) 0.0203(4) Uani 1 1 d . . . . .
C9 C 0.3362(2) 0.7687(2) 0.40701(18) 0.0196(4) Uani 1 1 d . . . . .
C10 C 0.2402(2) 0.7225(2) 0.38132(18) 0.0205(4) Uani 1 1 d . . . . .
C11 C 0.4039(2) 0.8718(2) 0.54361(18) 0.0229(4) Uani 1 1 d . . . . .
H11 H 0.486321 0.873909 0.505783 0.027 Uiso 1 1 calc R U . . .
C12 C 0.3644(3) 0.9206(2) 0.63741(19) 0.0270(5) Uani 1 1 d . . . . .
H12 H 0.422333 0.954307 0.661387 0.032 Uiso 1 1 calc R U . . .
C13 C 0.2400(3) 0.9215(2) 0.6982(2) 0.0292(5) Uani 1 1 d . . . . .
H13 H 0.215009 0.957527 0.759213 0.035 Uiso 1 1 calc R U . . .
C14 C 0.1571(3) 0.8678(2) 0.66494(19) 0.0278(5) Uani 1 1 d . . . . .
C15 C 0.0155(3) 0.8527(3) 0.7031(2) 0.0467(7) Uani 1 1 d D . . . .
H15 H -0.060113 0.956497 0.671478 0.056 Uiso 0.676(3) 1 calc R U P A 1
C16 C 0.4581(2) 0.7745(2) 0.33089(18) 0.0203(4) Uani 1 1 d . . . . .
C17 C 0.4451(2) 0.9115(2) 0.23903(19) 0.0263(5) Uani 1 1 d . . . . .
H17 H 0.360777 0.998807 0.226420 0.032 Uiso 1 1 calc R U . . .
C18 C 0.5563(3) 0.9179(2) 0.1671(2) 0.0274(5) Uani 1 1 d . . . . .
H18 H 0.544905 1.009454 0.105640 0.033 Uiso 1 1 calc R U . . .
C19 C 0.6852(2) 0.7901(2) 0.18461(18) 0.0225(4) Uani 1 1 d . . . . .
C20 C 0.6990(2) 0.6538(2) 0.27618(19) 0.0263(5) Uani 1 1 d . . . . .
H20 H 0.784165 0.566967 0.289884 0.032 Uiso 1 1 calc R U . . .
C21 C 0.5859(2) 0.6471(2) 0.34715(19) 0.0241(4) Uani 1 1 d . . . . .
H21 H 0.596278 0.554886 0.406957 0.029 Uiso 1 1 calc R U . . .
C22 C 0.9429(3) 0.6230(3) 0.1130(2) 0.0383(6) Uani 1 1 d . . . . .
H22A H 1.012423 0.623365 0.054303 0.057 Uiso 1 1 calc R U . . .
H22B H 0.890861 0.570419 0.105532 0.057 Uiso 1 1 calc R U . . .
H22C H 0.992505 0.573589 0.193844 0.057 Uiso 1 1 calc R U . . .
C23 C 0.2592(2) 0.6744(2) 0.27802(18) 0.0202(4) Uani 1 1 d . . . . .
C24 C 0.2081(2) 0.7790(2) 0.15820(19) 0.0265(5) Uani 1 1 d . . . . .
H24 H 0.160471 0.880932 0.141839 0.032 Uiso 1 1 calc R U . . .
C25 C 0.2273(3) 0.7333(2) 0.06329(19) 0.0275(5) Uani 1 1 d . . . . .
H25 H 0.192074 0.804599 -0.016165 0.033 Uiso 1 1 calc R U . . .
C26 C 0.2990(2) 0.5813(2) 0.08563(19) 0.0223(4) Uani 1 1 d . . . . .
C27 C 0.3499(2) 0.4762(2) 0.20452(19) 0.0260(5) Uani 1 1 d . . . . .
H27 H 0.398335 0.374398 0.220844 0.031 Uiso 1 1 calc R U . . .
C28 C 0.3285(2) 0.5234(2) 0.29916(19) 0.0250(5) Uani 1 1 d . . . . .
H28 H 0.361451 0.451924 0.378842 0.030 Uiso 1 1 calc R U . . .
C29 C 0.4069(3) 0.3329(3) 0.0247(2) 0.0354(6) Uani 1 1 d . . . . .
H29A H 0.426671 0.296519 -0.038784 0.053 Uiso 1 1 calc R U . . .
H29B H 0.343175 0.296873 0.076612 0.053 Uiso 1 1 calc R U . . .
H29C H 0.496182 0.297472 0.072056 0.053 Uiso 1 1 calc R U . . .
O1A O -0.0716(6) 0.9179(5) 0.7598(4) 0.0322(5) Uani 0.324(3) 1 d D . P A 2
H1A H -0.151837 0.967441 0.720372 0.048 Uiso 0.324(3) 1 calc R U P A 2


_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 C19 1.760(2) . ?
S1 C22 1.793(2) . ?
S2 C26 1.768(2) . ?
S2 C29 1.791(2) . ?
O1 H1 0.8200 . ?
O1 C15 1.341(3) . ?
C1 C2 1.371(3) . ?
C1 C6 1.402(3) . ?
C1 C15 1.534(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.413(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.384(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.412(3) . ?
C5 C6 1.390(3) . ?
C5 C10 1.454(3) . ?
C6 C7 1.404(3) . ?
C7 C8 1.389(3) . ?
C7 C14 1.404(3) . ?
C8 C9 1.460(3) . ?
C8 C11 1.408(3) . ?
C9 C10 1.381(3) . ?
C9 C16 1.493(3) . ?
C10 C23 1.494(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.387(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.414(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.370(3) . ?
C14 C15 1.541(3) . ?
C15 H15 0.9800 . ?
C15 O1A 1.224(5) . ?
C16 C17 1.402(3) . ?
C16 C21 1.388(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.381(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.392(3) . ?
C19 C20 1.393(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.390(3) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.392(3) . ?
C23 C28 1.387(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.382(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.394(3) . ?
C26 C27 1.385(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.387(3) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
O1A H1A 0.8200 . ?

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
C19 S1 C22 103.06(10) . . ?
C26 S2 C29 103.46(10) . . ?
C15 O1 H1 109.5 . . ?
C2 C1 C6 117.9(2) . . ?
C2 C1 C15 134.6(2) . . ?
C6 C1 C15 107.41(19) . . ?
C1 C2 H2 121.0 . . ?
C1 C2 C3 118.0(2) . . ?
C3 C2 H2 121.0 . . ?
C2 C3 H3 118.5 . . ?
C4 C3 C2 123.1(2) . . ?
C4 C3 H3 118.5 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.13(19) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C10 129.43(18) . . ?
C6 C5 C4 114.76(18) . . ?
C6 C5 C10 115.79(18) . . ?
C1 C6 C7 111.17(18) . . ?
C5 C6 C1 126.1(2) . . ?
C5 C6 C7 122.63(18) . . ?
C8 C7 C6 122.77(18) . . ?
C8 C7 C14 126.3(2) . . ?
C14 C7 C6 110.86(19) . . ?
C7 C8 C9 115.71(18) . . ?
C7 C8 C11 115.02(17) . . ?
C11 C8 C9 129.25(18) . . ?
C8 C9 C16 117.82(17) . . ?
C10 C9 C8 121.40(18) . . ?
C10 C9 C16 120.74(17) . . ?
C5 C10 C23 118.20(18) . . ?
C9 C10 C5 121.69(17) . . ?
C9 C10 C23 120.10(17) . . ?
C8 C11 H11 120.1 . . ?
C12 C11 C8 119.9(2) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 118.5 . . ?
C11 C12 C13 123.0(2) . . ?
C13 C12 H12 118.5 . . ?
C12 C13 H13 120.8 . . ?
C14 C13 C12 118.34(19) . . ?
C14 C13 H13 120.8 . . ?
C7 C14 C15 107.31(19) . . ?
C13 C14 C7 117.4(2) . . ?
C13 C14 C15 135.23(19) . . ?
O1 C15 C1 119.1(2) . . ?
O1 C15 C14 119.6(2) . . ?
O1 C15 H15 104.4 . . ?
C1 C15 C14 103.23(17) . . ?
C1 C15 H15 104.4 . . ?
C14 C15 H15 104.4 . . ?
O1A C15 C1 128.7(3) . . ?
O1A C15 C14 125.2(3) . . ?
C17 C16 C9 120.08(18) . . ?
C21 C16 C9 122.05(17) . . ?
C21 C16 C17 117.87(19) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.58(19) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.42(19) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 S1 117.02(15) . . ?
C18 C19 C20 118.22(19) . . ?
C20 C19 S1 124.74(16) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.32(19) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 C20 121.58(19) . . ?
C16 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
S1 C22 H22A 109.5 . . ?
S1 C22 H22B 109.5 . . ?
S1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C10 121.32(17) . . ?
C28 C23 C10 120.65(18) . . ?
C28 C23 C24 118.03(18) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.80(19) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.6(2) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 S2 117.24(16) . . ?
C27 C26 S2 123.65(15) . . ?
C27 C26 C25 119.10(19) . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.79(19) . . ?
C28 C27 H27 120.1 . . ?
C23 C28 C27 121.7(2) . . ?
C23 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
S2 C29 H29A 109.5 . . ?
S2 C29 H29B 109.5 . . ?
S2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C15 O1A H1A 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 C19 C20 C21 -178.04(17) . . . . ?
S2 C26 C27 C28 179.19(17) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C1 C6 C7 C8 -178.05(19) . . . . ?
C1 C6 C7 C14 0.2(3) . . . . ?
C2 C1 C6 C5 1.7(3) . . . . ?
C2 C1 C6 C7 178.5(2) . . . . ?
C2 C1 C15 O1 46.1(4) . . . . ?
C2 C1 C15 C14 -178.5(3) . . . . ?
C2 C1 C15 O1A -17.2(6) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C3 C4 C5 C10 -178.0(2) . . . . ?
C4 C5 C6 C1 -1.2(3) . . . . ?
C4 C5 C6 C7 -177.78(19) . . . . ?
C4 C5 C10 C9 177.8(2) . . . . ?
C4 C5 C10 C23 -0.6(3) . . . . ?
C5 C6 C7 C8 -1.0(3) . . . . ?
C5 C6 C7 C14 177.18(19) . . . . ?
C5 C10 C23 C24 96.1(2) . . . . ?
C5 C10 C23 C28 -83.9(3) . . . . ?
C6 C1 C2 C3 -1.0(3) . . . . ?
C6 C1 C15 O1 -136.6(3) . . . . ?
C6 C1 C15 C14 -1.3(3) . . . . ?
C6 C1 C15 O1A 160.0(4) . . . . ?
C6 C5 C10 C9 -0.4(3) . . . . ?
C6 C5 C10 C23 -178.87(18) . . . . ?
C6 C7 C8 C9 0.9(3) . . . . ?
C6 C7 C8 C11 179.50(19) . . . . ?
C6 C7 C14 C13 -178.4(2) . . . . ?
C6 C7 C14 C15 -1.0(3) . . . . ?
C7 C8 C9 C10 -0.6(3) . . . . ?
C7 C8 C9 C16 177.01(17) . . . . ?
C7 C8 C11 C12 -1.1(3) . . . . ?
C7 C14 C15 O1 136.4(2) . . . . ?
C7 C14 C15 C1 1.4(3) . . . . ?
C7 C14 C15 O1A -160.8(4) . . . . ?
C8 C7 C14 C13 -0.3(3) . . . . ?
C8 C7 C14 C15 177.1(2) . . . . ?
C8 C9 C10 C5 0.3(3) . . . . ?
C8 C9 C10 C23 178.81(17) . . . . ?
C8 C9 C16 C17 -78.5(3) . . . . ?
C8 C9 C16 C21 102.0(2) . . . . ?
C8 C11 C12 C13 -0.5(3) . . . . ?
C9 C8 C11 C12 177.21(19) . . . . ?
C9 C10 C23 C24 -82.5(3) . . . . ?
C9 C10 C23 C28 97.6(2) . . . . ?
C9 C16 C17 C18 -179.21(19) . . . . ?
C9 C16 C21 C20 -179.7(2) . . . . ?
C10 C5 C6 C1 177.2(2) . . . . ?
C10 C5 C6 C7 0.7(3) . . . . ?
C10 C9 C16 C17 99.1(2) . . . . ?
C10 C9 C16 C21 -80.4(3) . . . . ?
C10 C23 C24 C25 179.5(2) . . . . ?
C10 C23 C28 C27 -178.7(2) . . . . ?
C11 C8 C9 C10 -178.9(2) . . . . ?
C11 C8 C9 C16 -1.3(3) . . . . ?
C11 C12 C13 C14 1.8(3) . . . . ?
C12 C13 C14 C7 -1.4(3) . . . . ?
C12 C13 C14 C15 -177.9(2) . . . . ?
C13 C14 C15 O1 -46.8(4) . . . . ?
C13 C14 C15 C1 178.1(3) . . . . ?
C13 C14 C15 O1A 15.9(6) . . . . ?
C14 C7 C8 C9 -177.0(2) . . . . ?
C14 C7 C8 C11 1.6(3) . . . . ?
C15 C1 C2 C3 176.1(3) . . . . ?
C15 C1 C6 C5 -176.1(2) . . . . ?
C15 C1 C6 C7 0.7(3) . . . . ?
C16 C9 C10 C5 -177.19(17) . . . . ?
C16 C9 C10 C23 1.3(3) . . . . ?
C16 C17 C18 C19 -1.2(3) . . . . ?
C17 C16 C21 C20 0.8(3) . . . . ?
C17 C18 C19 S1 179.29(17) . . . . ?
C17 C18 C19 C20 0.9(3) . . . . ?
C18 C19 C20 C21 0.3(3) . . . . ?
C19 C20 C21 C16 -1.1(3) . . . . ?
C21 C16 C17 C18 0.4(3) . . . . ?
C22 S1 C19 C18 -166.99(18) . . . . ?
C22 S1 C19 C20 11.3(2) . . . . ?
C23 C24 C25 C26 -0.3(3) . . . . ?
C24 C23 C28 C27 1.4(3) . . . . ?
C24 C25 C26 S2 -178.50(18) . . . . ?
C24 C25 C26 C27 0.5(3) . . . . ?
C25 C26 C27 C28 0.3(3) . . . . ?
C26 C27 C28 C23 -1.2(3) . . . . ?
C28 C23 C24 C25 -0.6(3) . . . . ?
C29 S2 C26 C25 -176.69(18) . . . . ?
C29 S2 C26 C27 4.4(2) . . . . ?


_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 1.450
_oxdiff_exptl_absorpt_empirical_full_min 0.632
