# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_201709162
_database_code_depnum_ccdc_archive 'CCDC 2479166'
loop_
_audit_author_name
_audit_author_address
'Wang Guangxia'
;Henan University
China
;
_audit_update_record             
;
2025-08-08 deposited with the CCDC.	2026-03-25 downloaded from the CCDC.
;
_audit_creation_date             2017-09-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H16 S'
_chemical_formula_sum            'C28 H16 S'
_chemical_formula_weight         384.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         C38H41N2S2
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'
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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.3772(6)
_cell_length_b                   8.0425(3)
_cell_length_c                   24.7367(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3656.1(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3407
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.8170
_cell_measurement_theta_min      4.2870
_shelx_estimated_absorpt_T_max   0.866
_shelx_estimated_absorpt_T_min   0.803
_exptl_absorpt_coefficient_mu    1.641
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            8481
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.927
_diffrn_reflns_theta_min         3.574
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -103.00  -36.00   0.5000    8.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -77.0000  -60.0000 134

#__ type_ start__ end____ width___ exp.time_
  2 omega  -45.00  -15.00   0.5000    8.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -57.0000   90.0000 60

#__ type_ start__ end____ width___ exp.time_
  3 omega   20.00   76.00   0.5000    8.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000    0.0000 112

#__ type_ start__ end____ width___ exp.time_
  4 omega   58.00   85.00   0.5000    8.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000 -150.0000 54

#__ type_ start__ end____ width___ exp.time_
  5 omega   78.00  107.00   0.5000    8.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   37.0000  -30.0000 58

#__ type_ start__ end____ width___ exp.time_
  6 omega   15.00   73.00   0.5000    8.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   37.0000  -30.0000 116

#__ type_ start__ end____ width___ exp.time_
  7 omega   57.00   88.00   0.5000    8.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000  -90.0000 62

#__ type_ start__ end____ width___ exp.time_
  8 omega   60.00  101.00   0.5000   34.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -60.0000 82

#__ type_ start__ end____ width___ exp.time_
  9 omega   50.00   91.00   0.5000   34.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   60.0000 82

#__ type_ start__ end____ width___ exp.time_
 10 omega   97.00  176.00   0.5000   34.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000   90.0000 158

#__ type_ start__ end____ width___ exp.time_
 11 omega   37.00   81.00   0.5000   34.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 88

#__ type_ start__ end____ width___ exp.time_
 12 omega   56.00  104.00   0.5000   34.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -180.0000 96

#__ type_ start__ end____ width___ exp.time_
 13 omega  134.00  177.00   0.5000   34.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0750631000
_diffrn_orient_matrix_UB_12      0.0515773000
_diffrn_orient_matrix_UB_13      0.0220329000
_diffrn_orient_matrix_UB_21      0.0316692000
_diffrn_orient_matrix_UB_22      0.0079782000
_diffrn_orient_matrix_UB_23      0.0575955000
_diffrn_orient_matrix_UB_31      0.0196772000
_diffrn_orient_matrix_UB_32      0.1843580000
_diffrn_orient_matrix_UB_33      -0.0086859000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2782
_reflns_number_total             3451
_reflns_odcompleteness_completeness 99.79
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0541
_refine_ls_restrained_S_all      1.092
_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)+(0.0839P)²+0.8894P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1518
_refine_ls_wR_factor_ref         0.1619
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C9(H9), C10(H10), C15(H15), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27), C28(H28)
;
_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
C1 C 0.20149(15) 0.5150(4) 0.70584(12) 0.0500(7) Uani 1 1 d . . . . .
H1 H 0.1696 0.4712 0.7314 0.060 Uiso 1 1 calc R . . . .
C2 C 0.18053(15) 0.5747(3) 0.65780(11) 0.0467(6) Uani 1 1 d . . . . .
H2 H 0.1323 0.5780 0.6466 0.056 Uiso 1 1 calc R . . . .
C3 C 0.23971(13) 0.6327(3) 0.62556(10) 0.0391(5) Uani 1 1 d . . . . .
C4 C 0.30673(14) 0.6179(3) 0.65131(9) 0.0369(5) Uani 1 1 d . . . . .
C5 C 0.37212(13) 0.6847(3) 0.62841(9) 0.0356(5) Uani 1 1 d . . . . .
C6 C 0.36671(12) 0.7486(3) 0.57519(9) 0.0349(5) Uani 1 1 d . . . . .
C7 C 0.30067(13) 0.7308(3) 0.54345(10) 0.0368(5) Uani 1 1 d . . . . .
C8 C 0.23559(13) 0.6956(3) 0.57131(10) 0.0390(5) Uani 1 1 d . . . . .
C9 C 0.16719(15) 0.7225(3) 0.54640(12) 0.0486(6) Uani 1 1 d . . . . .
H9 H 0.1245 0.6991 0.5651 0.058 Uiso 1 1 calc R . . . .
C10 C 0.16397(15) 0.7821(4) 0.49540(12) 0.0519(7) Uani 1 1 d . . . . .
H10 H 0.1191 0.8120 0.4810 0.062 Uiso 1 1 calc R . . . .
C11 C 0.22708(15) 0.7999(3) 0.46359(11) 0.0454(6) Uani 1 1 d . . . . .
C12 C 0.29632(14) 0.7598(3) 0.48552(10) 0.0391(6) Uani 1 1 d . . . . .
C13 C 0.35579(15) 0.7367(3) 0.44742(10) 0.0412(6) Uani 1 1 d . . . . .
C14 C 0.34640(17) 0.7856(3) 0.39260(10) 0.0479(6) Uani 1 1 d . . . . .
C15 C 0.27810(19) 0.8518(4) 0.37532(11) 0.0582(8) Uani 1 1 d . . . . .
H15 H 0.2734 0.8946 0.3406 0.070 Uiso 1 1 calc R . . . .
C16 C 0.22089(17) 0.8529(4) 0.40863(12) 0.0552(7) Uani 1 1 d . . . . .
H16 H 0.1760 0.8889 0.3958 0.066 Uiso 1 1 calc R . . . .
C17 C 0.4033(2) 0.7606(4) 0.35531(11) 0.0598(8) Uani 1 1 d . . . . .
H17 H 0.3975 0.7969 0.3199 0.072 Uiso 1 1 calc R . . . .
C18 C 0.4665(2) 0.6848(4) 0.36976(12) 0.0609(8) Uani 1 1 d . . . . .
H18 H 0.5041 0.6732 0.3449 0.073 Uiso 1 1 calc R . . . .
C19 C 0.47415(17) 0.6245(4) 0.42247(12) 0.0524(7) Uani 1 1 d . . . . .
H19 H 0.5161 0.5670 0.4322 0.063 Uiso 1 1 calc R . . . .
C20 C 0.42044(15) 0.6495(3) 0.45994(10) 0.0449(6) Uani 1 1 d . . . . .
H20 H 0.4267 0.6078 0.4947 0.054 Uiso 1 1 calc R . . . .
C21 C 0.42441(13) 0.8526(3) 0.55586(9) 0.0395(5) Uani 1 1 d . . . . .
H21 H 0.4191 0.9042 0.5224 0.047 Uiso 1 1 calc R . . . .
C22 C 0.48588(14) 0.8786(3) 0.58409(11) 0.0442(6) Uani 1 1 d . . . . .
H22 H 0.5212 0.9502 0.5706 0.053 Uiso 1 1 calc R . . . .
C23 C 0.49723(14) 0.7972(3) 0.63459(10) 0.0410(5) Uani 1 1 d . . . . .
C24 C 0.44068(13) 0.7008(3) 0.65731(9) 0.0386(5) Uani 1 1 d . . . . .
C25 C 0.45548(15) 0.6229(4) 0.70734(10) 0.0483(6) Uani 1 1 d . . . . .
H25 H 0.4195 0.5585 0.7235 0.058 Uiso 1 1 calc R . . . .
C26 C 0.52139(17) 0.6397(4) 0.73277(11) 0.0558(7) Uani 1 1 d . . . . .
H26 H 0.5294 0.5859 0.7655 0.067 Uiso 1 1 calc R . . . .
C27 C 0.57653(17) 0.7361(4) 0.71021(13) 0.0566(8) Uani 1 1 d . . . . .
H27 H 0.6209 0.7481 0.7279 0.068 Uiso 1 1 calc R . . . .
C28 C 0.56462(15) 0.8124(4) 0.66201(13) 0.0512(7) Uani 1 1 d . . . . .
H28 H 0.6015 0.8760 0.6467 0.061 Uiso 1 1 calc R . . . .
S1 S 0.29382(4) 0.52859(9) 0.71497(3) 0.0490(2) Uani 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
C1 H1 0.9300 . ?
C1 C2 1.338(4) . ?
C1 S1 1.715(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.427(3) . ?
C3 C4 1.392(3) . ?
C3 C8 1.436(3) . ?
C4 C5 1.433(3) . ?
C4 S1 1.747(2) . ?
C5 C6 1.417(3) . ?
C5 C24 1.454(3) . ?
C6 C7 1.453(3) . ?
C6 C21 1.433(3) . ?
C7 C8 1.409(3) . ?
C7 C12 1.454(3) . ?
C8 C9 1.417(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.351(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.409(4) . ?
C11 C12 1.420(4) . ?
C11 C16 1.429(4) . ?
C12 C13 1.455(4) . ?
C13 C14 1.422(3) . ?
C13 C20 1.414(4) . ?
C14 C15 1.429(4) . ?
C14 C17 1.409(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.336(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.359(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.398(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.369(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.344(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.426(4) . ?
C23 C24 1.413(4) . ?
C23 C28 1.417(4) . ?
C24 C25 1.413(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.371(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.393(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.358(4) . ?
C28 H28 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1 123.9 . . ?
C2 C1 S1 112.3(2) . . ?
S1 C1 H1 123.9 . . ?
C1 C2 H2 123.4 . . ?
C1 C2 C3 113.2(3) . . ?
C3 C2 H2 123.4 . . ?
C2 C3 C8 126.7(2) . . ?
C4 C3 C2 113.0(2) . . ?
C4 C3 C8 120.3(2) . . ?
C3 C4 C5 121.9(2) . . ?
C3 C4 S1 109.13(18) . . ?
C5 C4 S1 128.63(19) . . ?
C4 C5 C24 124.4(2) . . ?
C6 C5 C4 116.4(2) . . ?
C6 C5 C24 119.0(2) . . ?
C5 C6 C7 121.7(2) . . ?
C5 C6 C21 118.0(2) . . ?
C21 C6 C7 119.7(2) . . ?
C6 C7 C12 124.3(2) . . ?
C8 C7 C6 117.7(2) . . ?
C8 C7 C12 117.9(2) . . ?
C7 C8 C3 118.9(2) . . ?
C7 C8 C9 120.6(2) . . ?
C9 C8 C3 120.5(2) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.4(3) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C12 120.1(2) . . ?
C10 C11 C16 119.7(3) . . ?
C12 C11 C16 120.1(3) . . ?
C7 C12 C13 125.2(2) . . ?
C11 C12 C7 117.5(2) . . ?
C11 C12 C13 117.0(2) . . ?
C14 C13 C12 119.4(2) . . ?
C20 C13 C12 123.5(2) . . ?
C20 C13 C14 116.6(2) . . ?
C13 C14 C15 119.7(3) . . ?
C17 C14 C13 119.6(3) . . ?
C17 C14 C15 120.6(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 H16 119.3 . . ?
C15 C16 C11 121.5(3) . . ?
C15 C16 H16 119.3 . . ?
C14 C17 H17 119.1 . . ?
C18 C17 C14 121.7(3) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.1(3) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 H19 119.7 . . ?
C13 C20 H20 119.0 . . ?
C19 C20 C13 122.0(2) . . ?
C19 C20 H20 119.0 . . ?
C6 C21 H21 118.7 . . ?
C22 C21 C6 122.6(2) . . ?
C22 C21 H21 118.7 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(2) . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 119.5(2) . . ?
C24 C23 C28 120.0(2) . . ?
C28 C23 C22 120.5(2) . . ?
C23 C24 C5 119.4(2) . . ?
C23 C24 C25 116.7(2) . . ?
C25 C24 C5 123.9(2) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.9(3) . . ?
C26 C25 H25 119.1 . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.9(3) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 120.5 . . ?
C28 C27 C26 119.1(3) . . ?
C28 C27 H27 120.5 . . ?
C23 C28 H28 119.3 . . ?
C27 C28 C23 121.5(3) . . ?
C27 C28 H28 119.3 . . ?
C1 S1 C4 92.39(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2479168'
loop_
_audit_author_name
_audit_author_address
'Wang Guangxia'
;Henan University
China
;
_audit_update_record             
;
2025-08-08 deposited with the CCDC.	2026-03-25 downloaded from the CCDC.
;
_audit_creation_date             2021-03-05
_audit_creation_method           
; 
Olex2 1.2 
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) 
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H22 S2'
_chemical_formula_sum            'C36 H22 S2'
_chemical_formula_weight         518.65
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   10.3233(7)
_cell_length_b                   14.2924(10)
_cell_length_c                   17.4218(12)
_cell_angle_alpha                90
_cell_angle_beta                 95.611(3)
_cell_angle_gamma                90
_cell_volume                     2558.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.350
_cell_measurement_theta_min      4.008
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.935
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0989 before and 0.0536 after correction. The Ratio of minimum to maximum transmission is 0.8594. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23381
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.398
_diffrn_reflns_theta_min         1.847
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4233
_reflns_number_total             4696
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4696
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.050
_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)+(0.0502P)²+0.4740P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0956
_refine_special_details          ?
_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups 
2.a Ternary CH refined with riding coordinates: 
 C7(H7), C9(H9) 
2.b Aromatic/amide H refined with riding coordinates: 
 C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), 
 C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), 
  C32(H32), C33(H33), C34(H34), C35(H35), C36(H36) 
;
_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
C1 C 0.10795(12) 0.62147(9) 0.73166(7) 0.0356(3) Uani 1 1 d . . . . .
S1 S 0.10380(4) 0.69152(3) 0.90691(2) 0.05007(12) Uani 1 1 d . . . . .
C2 C 0.08407(13) 0.53003(9) 0.70559(7) 0.0377(3) Uani 1 1 d . . . . .
S2 S 0.61293(4) 0.69018(3) 0.74797(3) 0.05819(13) Uani 1 1 d . . . . .
C3 C 0.23245(13) 0.64858(8) 0.77661(7) 0.0355(3) Uani 1 1 d . . . . .
C4 C 0.34691(13) 0.64836(8) 0.74130(7) 0.0363(3) Uani 1 1 d . . . . .
C5 C 0.34668(12) 0.61808(9) 0.65934(7) 0.0377(3) Uani 1 1 d . . . . .
C6 C 0.23607(14) 0.68268(9) 0.85308(8) 0.0387(3) Uani 1 1 d . . . . .
C7 C 0.30812(14) 0.44784(9) 0.69618(8) 0.0414(3) Uani 1 1 d . . . . .
H7 H 0.308330 0.389230 0.666991 0.050 Uiso 1 1 calc R . . . .
C8 C 0.32331(13) 0.52495(9) 0.63720(7) 0.0400(3) Uani 1 1 d . . . . .
C9 C 0.17434(13) 0.44925(9) 0.73169(8) 0.0394(3) Uani 1 1 d . . . . .
H9 H 0.128828 0.392800 0.711745 0.047 Uiso 1 1 calc R . . . .
C10 C 0.29840(15) 0.43471(9) 0.86673(8) 0.0445(3) Uani 1 1 d . . . . .
C11 C 0.18161(14) 0.44020(9) 0.81922(8) 0.0407(3) Uani 1 1 d . . . . .
C12 C 0.35036(15) 0.71394(9) 0.89538(8) 0.0430(3) Uani 1 1 d . . . . .
C13 C 0.42894(14) 0.44349(9) 0.75350(9) 0.0454(3) Uani 1 1 d . . . . .
C14 C 0.46703(14) 0.71370(9) 0.85944(8) 0.0439(3) Uani 1 1 d . . . . .
C15 C 0.46174(14) 0.68265(9) 0.78285(8) 0.0416(3) Uani 1 1 d . . . . .
C16 C 0.01615(14) 0.69084(10) 0.71202(8) 0.0438(3) Uani 1 1 d . . . . .
H16 H 0.031444 0.751424 0.730153 0.053 Uiso 1 1 calc R . . . .
C17 C 0.36702(15) 0.68476(10) 0.60386(9) 0.0465(3) Uani 1 1 d . . . . .
H17 H 0.382419 0.746578 0.618738 0.056 Uiso 1 1 calc R . . . .
C18 C 0.42493(15) 0.43789(10) 0.83323(9) 0.0470(3) Uani 1 1 d . . . . .
C19 C -0.03002(15) 0.51232(11) 0.65838(9) 0.0511(4) Uani 1 1 d . . . . .
H19 H -0.046419 0.452066 0.639753 0.061 Uiso 1 1 calc R . . . .
C20 C 0.06378(16) 0.43552(11) 0.85218(10) 0.0516(4) Uani 1 1 d . . . . .
H20 H -0.013824 0.439005 0.820354 0.062 Uiso 1 1 calc R . . . .
C21 C 0.36476(16) 0.66081(12) 0.52679(9) 0.0549(4) Uani 1 1 d . . . . .
H21 H 0.379194 0.706104 0.490255 0.066 Uiso 1 1 calc R . . . .
C22 C 0.32674(18) 0.74343(11) 0.97152(8) 0.0560(4) Uani 1 1 d . . . . .
H22 H 0.391436 0.765619 1.007869 0.067 Uiso 1 1 calc R . . . .
C23 C -0.09733(15) 0.67132(12) 0.66604(9) 0.0524(4) Uani 1 1 d . . . . .
H23 H -0.158188 0.718322 0.653864 0.063 Uiso 1 1 calc R . . . .
C24 C 0.59599(16) 0.74244(12) 0.88792(10) 0.0588(4) Uani 1 1 d . . . . .
H24 H 0.618099 0.764683 0.937645 0.071 Uiso 1 1 calc R . . . .
C25 C 0.32021(17) 0.50250(12) 0.55926(8) 0.0545(4) Uani 1 1 d . . . . .
H25 H 0.303798 0.441083 0.543584 0.065 Uiso 1 1 calc R . . . .
C26 C 0.05939(19) 0.42588(11) 0.93054(10) 0.0598(4) Uani 1 1 d . . . . .
H26 H -0.020141 0.422929 0.951313 0.072 Uiso 1 1 calc R . . . .
C27 C 0.54933(18) 0.44089(13) 0.72366(12) 0.0645(5) Uani 1 1 d . . . . .
H27 H 0.552154 0.442920 0.670489 0.077 Uiso 1 1 calc R . . . .
C28 C 0.34109(19) 0.56982(13) 0.50462(9) 0.0609(4) Uani 1 1 d . . . . .
H28 H 0.339050 0.553325 0.452880 0.073 Uiso 1 1 calc R . . . .
C29 C -0.11981(16) 0.58265(13) 0.63851(10) 0.0584(4) Uani 1 1 d . . . . .
H29 H -0.195084 0.569472 0.606538 0.070 Uiso 1 1 calc R . . . .
C30 C 0.20160(19) 0.73555(13) 0.98459(9) 0.0597(4) Uani 1 1 d . . . . .
H30 H 0.170370 0.752178 1.030991 0.072 Uiso 1 1 calc R . . . .
C31 C 0.29107(19) 0.42475(12) 0.94653(9) 0.0591(4) Uani 1 1 d . . . . .
H31 H 0.367757 0.420816 0.979155 0.071 Uiso 1 1 calc R . . . .
C32 C 0.1740(2) 0.42066(12) 0.97768(10) 0.0641(5) Uani 1 1 d . . . . .
H32 H 0.172257 0.414358 1.030699 0.077 Uiso 1 1 calc R . . . .
C33 C 0.68099(17) 0.73372(14) 0.83506(12) 0.0678(5) Uani 1 1 d . . . . .
H33 H 0.768460 0.749637 0.844404 0.081 Uiso 1 1 calc R . . . .
C34 C 0.54355(18) 0.43343(13) 0.88007(12) 0.0656(5) Uani 1 1 d . . . . .
H34 H 0.542451 0.431106 0.933354 0.079 Uiso 1 1 calc R . . . .
C35 C 0.66457(18) 0.43537(15) 0.77093(15) 0.0797(6) Uani 1 1 d . . . . .
H35 H 0.743839 0.433688 0.749778 0.096 Uiso 1 1 calc R . . . .
C36 C 0.66091(19) 0.43241(15) 0.84938(15) 0.0788(6) Uani 1 1 d . . . . .
H36 H 0.737986 0.429707 0.881746 0.095 Uiso 1 1 calc R . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.3976(18) . ?
C1 C3 1.4894(17) . ?
C1 C16 1.3908(19) . ?
S1 C6 1.7351(15) . ?
S1 C30 1.7261(17) . ?
C2 C9 1.5249(19) . ?
C2 C19 1.3922(19) . ?
S2 C15 1.7328(15) . ?
S2 C33 1.7246(19) . ?
C3 C4 1.3845(19) . ?
C3 C6 1.4158(18) . ?
C4 C5 1.4919(17) . ?
C4 C15 1.4147(19) . ?
C5 C8 1.4001(19) . ?
C5 C17 1.3879(19) . ?
C6 C12 1.402(2) . ?
C7 C8 1.5253(18) . ?
C7 C9 1.5677(19) . ?
C7 C13 1.521(2) . ?
C8 C25 1.3925(19) . ?
C9 C11 1.5249(18) . ?
C10 C11 1.396(2) . ?
C10 C18 1.483(2) . ?
C10 C31 1.407(2) . ?
C11 C20 1.397(2) . ?
C12 C14 1.411(2) . ?
C12 C22 1.435(2) . ?
C13 C18 1.396(2) . ?
C13 C27 1.394(2) . ?
C14 C15 1.402(2) . ?
C14 C24 1.435(2) . ?
C16 C23 1.381(2) . ?
C17 C21 1.384(2) . ?
C18 C34 1.405(2) . ?
C19 C29 1.388(2) . ?
C20 C26 1.377(2) . ?
C21 C28 1.372(3) . ?
C22 C30 1.338(3) . ?
C23 C29 1.367(3) . ?
C24 C33 1.339(3) . ?
C25 C28 1.385(2) . ?
C26 C32 1.375(3) . ?
C27 C35 1.381(3) . ?
C31 C32 1.374(3) . ?
C34 C36 1.371(3) . ?
C35 C36 1.372(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C3 121.99(11) . . ?
C16 C1 C2 119.49(12) . . ?
C16 C1 C3 118.44(12) . . ?
C30 S1 C6 91.11(8) . . ?
C1 C2 C9 121.87(11) . . ?
C19 C2 C1 118.30(13) . . ?
C19 C2 C9 119.70(12) . . ?
C33 S2 C15 90.99(8) . . ?
C4 C3 C1 119.74(11) . . ?
C4 C3 C6 118.27(12) . . ?
C6 C3 C1 121.76(12) . . ?
C3 C4 C5 120.28(11) . . ?
C3 C4 C15 118.73(12) . . ?
C15 C4 C5 120.87(12) . . ?
C8 C5 C4 121.57(12) . . ?
C17 C5 C4 118.76(12) . . ?
C17 C5 C8 119.65(12) . . ?
C3 C6 S1 125.73(11) . . ?
C12 C6 S1 111.04(10) . . ?
C12 C6 C3 123.23(13) . . ?
C8 C7 C9 114.15(11) . . ?
C13 C7 C8 109.88(11) . . ?
C13 C7 C9 116.04(11) . . ?
C5 C8 C7 121.85(12) . . ?
C25 C8 C5 118.33(13) . . ?
C25 C8 C7 119.76(13) . . ?
C2 C9 C7 115.36(11) . . ?
C2 C9 C11 109.34(11) . . ?
C11 C9 C7 115.75(11) . . ?
C11 C10 C18 120.52(13) . . ?
C11 C10 C31 117.70(15) . . ?
C31 C10 C18 121.78(14) . . ?
C10 C11 C9 123.56(13) . . ?
C10 C11 C20 119.33(13) . . ?
C20 C11 C9 117.10(13) . . ?
C6 C12 C14 118.50(12) . . ?
C6 C12 C22 111.67(14) . . ?
C14 C12 C22 129.83(14) . . ?
C18 C13 C7 123.60(13) . . ?
C27 C13 C7 117.40(14) . . ?
C27 C13 C18 118.94(15) . . ?
C12 C14 C24 130.50(14) . . ?
C15 C14 C12 117.88(12) . . ?
C15 C14 C24 111.61(15) . . ?
C4 C15 S2 125.48(11) . . ?
C14 C15 S2 111.19(11) . . ?
C14 C15 C4 123.32(13) . . ?
C23 C16 C1 121.17(14) . . ?
C21 C17 C5 121.10(14) . . ?
C13 C18 C10 120.43(13) . . ?
C13 C18 C34 118.13(16) . . ?
C34 C18 C10 121.42(15) . . ?
C29 C19 C2 121.43(14) . . ?
C26 C20 C11 121.79(16) . . ?
C28 C21 C17 119.56(14) . . ?
C30 C22 C12 112.74(14) . . ?
C29 C23 C16 119.73(14) . . ?
C33 C24 C14 112.58(15) . . ?
C28 C25 C8 121.32(15) . . ?
C32 C26 C20 119.19(16) . . ?
C35 C27 C13 121.77(19) . . ?
C21 C28 C25 120.03(14) . . ?
C23 C29 C19 119.84(14) . . ?
C22 C30 S1 113.43(12) . . ?
C32 C31 C10 121.94(17) . . ?
C31 C32 C26 120.05(15) . . ?
C24 C33 S2 113.63(13) . . ?
C36 C34 C18 121.80(19) . . ?
C36 C35 C27 119.33(19) . . ?
C34 C36 C35 119.98(18) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_b
_database_code_depnum_ccdc_archive 'CCDC 2479172'
loop_
_audit_author_name
_audit_author_address
'Wang Guangxia'
;Henan University
China
;
_audit_update_record             
;
2025-08-08 deposited with the CCDC.	2026-03-25 downloaded from the CCDC.
;
_audit_creation_date             2023-12-21
_audit_creation_method           
; 
Olex2 1.2 
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) 
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C38 H32 S3 Si2), 2(C H Cl3)'
_chemical_formula_sum            'C78 H66 Cl6 S6 Si4'
_chemical_formula_weight         1520.72
_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'
Cl Cl 0.1484 0.1585 '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'
Si Si 0.0817 0.0704 '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                   37.2215(17)
_cell_length_b                   16.0807(7)
_cell_length_c                   13.1675(5)
_cell_angle_alpha                90
_cell_angle_beta                 81.889(2)
_cell_angle_gamma                90
_cell_volume                     7802.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8655
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.564
_cell_measurement_theta_min      2.211
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.484
_exptl_absorpt_correction_T_max  0.2627
_exptl_absorpt_correction_T_min  0.1519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1476 before and 0.0922 after correction. '
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3152
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1221
_diffrn_reflns_av_unetI/netI     0.1617
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            62127
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.362
_diffrn_reflns_theta_min         2.011
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9477
_reflns_number_total             19376
_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     952
_refine_ls_number_reflns         19376
_refine_ls_number_restraints     192
_refine_ls_R_factor_all          0.1729
_refine_ls_R_factor_gt           0.0850
_refine_ls_restrained_S_all      1.027
_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)+(0.1030P)²+0.6850P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2002
_refine_ls_wR_factor_ref         0.2494
_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. Rigid bond restraints 
 Si1, C75A, C76A, C78A, C75B, C76B, C78B 
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 
 Si4, C72A, C74A, C77A, C72B, C74B, C77B 
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 
 Si2, C68A, C70A, C73A, C68B, C70B, C73B 
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 
3. Uiso/Uaniso restraints and constraints 
Si1 \\sim C75A \\sim C76A \\sim C78A \\sim C75B \\sim C76B \\sim C78B: within 
2A with sigma of 0.001 and sigma for terminal atoms of 0.002 
Si4 \\sim C72A \\sim C74A \\sim C77A \\sim C72B \\sim C74B \\sim C77B: within 
2A with sigma of 0.001 and sigma for terminal atoms of 0.002 
Si2 \\sim C68A \\sim C70A \\sim C73A \\sim C68B \\sim C70B \\sim C73B: within 
2A with sigma of 0.001 and sigma for terminal atoms of 0.002 
4. Others 
 Sof(C75B)=Sof(H75A)=Sof(H75B)=Sof(H75C)=Sof(C76B)=Sof(H76A)=Sof(H76B)= 
 Sof(H76C)=Sof(C78B)=Sof(H78A)=Sof(H78B)=Sof(H78C)=1-FVAR(1) 
 Sof(C75A)=Sof(H75D)=Sof(H75E)=Sof(H75F)=Sof(C76A)=Sof(H76D)=Sof(H76E)= 
 Sof(H76F)=Sof(C78A)=Sof(H78D)=Sof(H78E)=Sof(H78F)=FVAR(1) 
 Sof(C72B)=Sof(H72A)=Sof(H72B)=Sof(H72C)=Sof(C74B)=Sof(H74A)=Sof(H74B)= 
 Sof(H74C)=Sof(C77B)=Sof(H77A)=Sof(H77B)=Sof(H77C)=1-FVAR(2) 
 Sof(C74A)=Sof(H74D)=Sof(H74E)=Sof(H74F)=Sof(C72A)=Sof(H72D)=Sof(H72E)= 
 Sof(H72F)=Sof(C77A)=Sof(H77D)=Sof(H77E)=Sof(H77F)=FVAR(2) 
 Sof(C68B)=Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(C70B)=Sof(H70A)=Sof(H70B)= 
 Sof(H70C)=Sof(C73B)=Sof(H73A)=Sof(H73B)=Sof(H73C)=1-FVAR(3) 
 Sof(C70A)=Sof(H70D)=Sof(H70E)=Sof(H70F)=Sof(C73A)=Sof(H73D)=Sof(H73E)= 
 Sof(H73F)=Sof(C68A)=Sof(H68D)=Sof(H68E)=Sof(H68F)=FVAR(3) 
5.a Ternary CH refined with riding coordinates: 
 C65(H65), C66(H66) 
5.b Aromatic/amide H refined with riding coordinates: 
 C12(H12), C14(H14), C18(H18), C25(H25), C26(H26), C30(H30), C34(H34), 
 C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C44(H44), C45(H45), C47(H47), 
  C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53), C56(H56), 
 C57(H57), C59(H59), C60(H60), C61(H61), C63(H63), C64(H64) 
5.c Idealised Me refined as rotating group: 
 C67(H67A,H67B,H67C), C68B(H68A,H68B,H68C), C69(H69A,H69B,H69C), C70B(H70A, 
 H70B,H70C), C71(H71A,H71B,H71C), C72B(H72A,H72B,H72C), C73B(H73A,H73B,H73C), 
 C74B(H74A,H74B,H74C), C75B(H75A,H75B,H75C), C76B(H76A,H76B,H76C), C77B(H77A, 
 H77B,H77C), C78B(H78A,H78B,H78C), C75A(H75D,H75E,H75F), C76A(H76D,H76E,H76F), 
 C78A(H78D,H78E,H78F), C74A(H74D,H74E,H74F), C72A(H72D,H72E,H72F), C77A(H77D, 
 H77E,H77F), C70A(H70D,H70E,H70F), C73A(H73D,H73E,H73F), C68A(H68D,H68E,H68F) 
;
_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 0.36147(3) 0.68016(7) 0.08740(9) 0.0296(3) Uani 1 1 d . . . . .
S2 S 0.27953(3) 0.32687(7) -0.20538(9) 0.0314(3) Uani 1 1 d . . . . .
S3 S 0.15916(3) 0.29155(7) 0.43901(9) 0.0315(3) Uani 1 1 d . . . . .
S4 S 0.19509(4) 0.67999(7) 0.75241(9) 0.0345(3) Uani 1 1 d . . . . .
S5 S 0.35944(4) 0.26269(8) -0.22498(10) 0.0389(3) Uani 1 1 d . . . . .
S6 S 0.11118(4) 0.69895(8) 0.75174(10) 0.0428(3) Uani 1 1 d . . . . .
Si1 Si 0.42744(4) 0.68797(9) -0.08925(12) 0.0410(3) Uani 1 1 d . U . . .
Si2 Si 0.43745(4) 0.29225(9) -0.16473(12) 0.0446(4) Uani 1 1 d . U . . .
Si3 Si 0.09015(4) 0.25822(10) 0.60130(11) 0.0445(4) Uani 1 1 d . . . . .
Cl1 Cl 0.38599(5) 0.49859(13) 0.33672(14) 0.0792(5) Uani 1 1 d . . . . .
Si4 Si 0.04324(5) 0.63799(12) 0.65810(16) 0.0668(5) Uani 1 1 d . U . . .
Cl2 Cl 0.39173(5) 0.43209(15) 0.13411(14) 0.0917(6) Uani 1 1 d . . . . .
Cl3 Cl 0.12466(6) 0.62103(17) 0.38782(15) 0.1119(9) Uani 1 1 d . . . . .
Cl4 Cl 0.45303(6) 0.51299(15) 0.1992(2) 0.1146(8) Uani 1 1 d . . . . .
Cl5 Cl 0.07171(6) 0.56649(19) 0.2628(2) 0.1325(10) Uani 1 1 d . . . . .
Cl6 Cl 0.13545(8) 0.46843(15) 0.2784(3) 0.1683(16) Uani 1 1 d . . . . .
C1 C 0.30264(12) 0.4501(2) -0.1003(3) 0.0246(9) Uani 1 1 d . . . . .
C2 C 0.26346(12) 0.5396(2) 0.0184(3) 0.0227(9) Uani 1 1 d . . . . .
C3 C 0.24928(12) 0.4361(2) 0.4345(3) 0.0228(9) Uani 1 1 d . . . . .
C4 C 0.20158(12) 0.4802(3) 0.5713(3) 0.0243(9) Uani 1 1 d . . . . .
C5 C 0.29025(12) 0.6168(2) 0.1556(3) 0.0236(9) Uani 1 1 d . . . . .
C6 C 0.29867(12) 0.5188(3) -0.0297(3) 0.0245(9) Uani 1 1 d . . . . .
C7 C 0.26935(13) 0.3744(3) 0.2316(3) 0.0262(10) Uani 1 1 d . . . . .
C8 C 0.23213(12) 0.5159(3) -0.0300(3) 0.0244(9) Uani 1 1 d . . . . .
C9 C 0.25195(12) 0.6423(3) 0.3225(3) 0.0248(9) Uani 1 1 d . . . . .
C10 C 0.19779(12) 0.5594(3) -0.0156(3) 0.0256(9) Uani 1 1 d . . . . .
C11 C 0.17828(12) 0.4183(3) 0.5370(3) 0.0261(10) Uani 1 1 d . . . . .
C12 C 0.22791(12) 0.5645(3) 0.1904(3) 0.0257(10) Uani 1 1 d . . . . .
H12 H 0.208736 0.532826 0.169131 0.031 Uiso 1 1 calc R . . . .
C13 C 0.18868(13) 0.5465(3) 0.6397(3) 0.0269(10) Uani 1 1 d . . . . .
C14 C 0.22380(12) 0.5960(3) 0.2858(3) 0.0269(10) Uani 1 1 d . . . . .
H14 H 0.201614 0.587145 0.329812 0.032 Uiso 1 1 calc R . . . .
C15 C 0.32328(12) 0.6181(2) 0.0844(3) 0.0220(9) Uani 1 1 d . . . . .
C16 C 0.32782(12) 0.5688(2) -0.0019(3) 0.0254(10) Uani 1 1 d . . . . .
C17 C 0.23647(12) 0.4509(3) -0.1023(3) 0.0262(10) Uani 1 1 d . . . . .
C18 C 0.28286(12) 0.4582(3) 0.3732(3) 0.0265(10) Uani 1 1 d . . . . .
H18 H 0.298706 0.495768 0.400568 0.032 Uiso 1 1 calc R . . . .
C19 C 0.22445(12) 0.3869(2) 0.3880(3) 0.0235(9) Uani 1 1 d . . . . .
C20 C 0.23447(13) 0.3560(2) 0.2838(3) 0.0262(10) Uani 1 1 d . . . . .
C21 C 0.26450(12) 0.5132(3) 0.5944(3) 0.0254(9) Uani 1 1 d . . . . .
C22 C 0.26046(12) 0.5773(3) 0.1196(3) 0.0230(9) Uani 1 1 d . . . . .
C23 C 0.27176(13) 0.4169(3) -0.1310(3) 0.0268(10) Uani 1 1 d . . . . .
C24 C 0.28596(13) 0.6494(3) 0.2595(3) 0.0260(10) Uani 1 1 d . . . . .
C25 C 0.29270(13) 0.4276(3) 0.2783(3) 0.0282(10) Uani 1 1 d . . . . .
H25 H 0.315722 0.441846 0.241714 0.034 Uiso 1 1 calc R . . . .
C26 C 0.28020(15) 0.3419(3) 0.1319(3) 0.0340(11) Uani 1 1 d . . . . .
H26 H 0.304013 0.352327 0.097933 0.041 Uiso 1 1 calc R . . . .
C27 C 0.15245(13) 0.5817(3) 0.6658(3) 0.0318(11) Uani 1 1 d . . . . .
C28 C 0.23900(12) 0.4750(2) 0.5350(3) 0.0243(9) Uani 1 1 d . . . . .
C29 C 0.16764(13) 0.5244(3) -0.0558(3) 0.0301(10) Uani 1 1 d . . . . .
C30 C 0.36183(12) 0.5831(3) -0.0659(3) 0.0288(10) Uani 1 1 d . . . . .
H30 H 0.368915 0.554315 -0.128565 0.035 Uiso 1 1 calc R . . . .
C31 C 0.33472(13) 0.3988(3) -0.1341(3) 0.0282(10) Uani 1 1 d . . . . .
C32 C 0.25182(13) 0.5766(3) 0.6648(3) 0.0284(10) Uani 1 1 d . . . . .
C33 C 0.19007(12) 0.3712(3) 0.4508(3) 0.0250(10) Uani 1 1 d . . . . .
C34 C 0.20580(13) 0.4183(3) -0.1441(3) 0.0309(11) Uani 1 1 d . . . . .
H34 H 0.208945 0.373123 -0.191017 0.037 Uiso 1 1 calc R . . . .
C35 C 0.21420(13) 0.5954(3) 0.6797(3) 0.0273(10) Uani 1 1 d . . . . .
C36 C 0.30173(12) 0.4862(3) 0.5926(3) 0.0282(10) Uani 1 1 d . . . . .
C37 C 0.24704(13) 0.6750(3) 0.4227(3) 0.0293(10) Uani 1 1 d . . . . .
H37 H 0.224015 0.670394 0.463848 0.035 Uiso 1 1 calc R . . . .
C38 C 0.19331(13) 0.6402(3) 0.0275(3) 0.0286(10) Uani 1 1 d . . . . .
H38 H 0.213538 0.667120 0.049831 0.034 Uiso 1 1 calc R . . . .
C39 C 0.31485(13) 0.4086(3) 0.5519(3) 0.0304(10) Uani 1 1 d . . . . .
H39 H 0.298622 0.371998 0.524458 0.036 Uiso 1 1 calc R . . . .
C40 C 0.14568(13) 0.3870(3) 0.5941(3) 0.0328(11) Uani 1 1 d . . . . .
H40 H 0.134654 0.411599 0.656363 0.039 Uiso 1 1 calc R . . . .
C41 C 0.17261(13) 0.4512(3) -0.1171(3) 0.0311(11) Uani 1 1 d . . . . .
H41 H 0.152156 0.425221 -0.139328 0.037 Uiso 1 1 calc R . . . .
C42 C 0.32454(14) 0.3311(3) -0.1901(3) 0.0321(11) Uani 1 1 d . . . . .
C43 C 0.32597(13) 0.5355(3) 0.6411(3) 0.0317(11) Uani 1 1 d . . . . .
C44 C 0.11696(13) 0.5684(3) 0.6370(3) 0.0338(11) Uani 1 1 d . . . . .
H44 H 0.111487 0.523820 0.594314 0.041 Uiso 1 1 calc R . . . .
C45 C 0.37174(13) 0.3915(3) -0.1201(3) 0.0311(10) Uani 1 1 d . . . . .
H45 H 0.383568 0.431243 -0.082975 0.037 Uiso 1 1 calc R . . . .
C46 C 0.38313(13) 0.6420(3) -0.0286(3) 0.0316(11) Uani 1 1 d . . . . .
C47 C 0.25667(15) 0.2957(3) 0.0845(4) 0.0389(13) Uani 1 1 d . . . . .
H47 H 0.264165 0.274579 0.017450 0.047 Uiso 1 1 calc R . . . .
C48 C 0.31437(13) 0.6871(3) 0.3042(3) 0.0288(10) Uani 1 1 d . . . . .
H48 H 0.337796 0.691278 0.265151 0.035 Uiso 1 1 calc R . . . .
C49 C 0.21109(14) 0.3104(3) 0.2301(3) 0.0317(11) Uani 1 1 d . . . . .
H49 H 0.186921 0.300377 0.261674 0.038 Uiso 1 1 calc R . . . .
C50 C 0.27488(15) 0.7133(3) 0.4615(3) 0.0348(12) Uani 1 1 d . . . . .
H50 H 0.271161 0.736676 0.528457 0.042 Uiso 1 1 calc R . . . .
C51 C 0.30892(15) 0.7176(3) 0.4015(4) 0.0365(12) Uani 1 1 d . . . . .
H51 H 0.328618 0.742170 0.429213 0.044 Uiso 1 1 calc R . . . .
C52 C 0.35038(13) 0.3847(3) 0.5508(3) 0.0359(11) Uani 1 1 d . . . . .
H52 H 0.358434 0.332386 0.522761 0.043 Uiso 1 1 calc R . . . .
C53 C 0.22198(15) 0.2796(3) 0.1333(4) 0.0371(12) Uani 1 1 d . . . . .
H53 H 0.205727 0.247328 0.100022 0.045 Uiso 1 1 calc R . . . .
C54 C 0.38899(14) 0.3228(3) -0.1642(4) 0.0349(11) Uani 1 1 d . . . . .
C55 C 0.15313(14) 0.6519(3) 0.7253(3) 0.0332(11) Uani 1 1 d . . . . .
C56 C 0.13019(14) 0.6422(3) 0.0068(4) 0.0381(12) Uani 1 1 d . . . . .
H56 H 0.107188 0.668755 0.018232 0.046 Uiso 1 1 calc R . . . .
C57 C 0.31237(14) 0.6061(3) 0.7005(4) 0.0358(12) Uani 1 1 d . . . . .
H57 H 0.328732 0.641285 0.729477 0.043 Uiso 1 1 calc R . . . .
C58 C 0.13153(13) 0.3187(3) 0.5519(4) 0.0339(11) Uani 1 1 d . . . . .
C59 C 0.16059(14) 0.6805(3) 0.0378(3) 0.0347(11) Uani 1 1 d . . . . .
H59 H 0.158503 0.734903 0.066179 0.042 Uiso 1 1 calc R . . . .
C60 C 0.27655(14) 0.6233(3) 0.7157(3) 0.0339(11) Uani 1 1 d . . . . .
H60 H 0.267675 0.666995 0.760912 0.041 Uiso 1 1 calc R . . . .
C61 C 0.13379(14) 0.5661(3) -0.0402(4) 0.0372(12) Uani 1 1 d . . . . .
H61 H 0.113235 0.540864 -0.062717 0.045 Uiso 1 1 calc R . . . .
C62 C 0.09178(15) 0.6265(3) 0.6774(4) 0.0434(13) Uani 1 1 d . . . . .
C63 C 0.37456(14) 0.4375(3) 0.5910(4) 0.0408(12) Uani 1 1 d . . . . .
H63 H 0.399375 0.422344 0.587359 0.049 Uiso 1 1 calc R . . . .
C64 C 0.36259(14) 0.5114(3) 0.6357(4) 0.0412(12) Uani 1 1 d . . . . .
H64 H 0.379204 0.546684 0.663502 0.049 Uiso 1 1 calc R . . . .
C65 C 0.40575(18) 0.5114(4) 0.2099(5) 0.0695(19) Uani 1 1 d . . . . .
H65 H 0.397444 0.565761 0.184544 0.083 Uiso 1 1 calc R . . . .
C66 C 0.11756(19) 0.5678(5) 0.2779(6) 0.081(2) Uani 1 1 d . . . . .
H66 H 0.130970 0.598030 0.217836 0.097 Uiso 1 1 calc R . . . .
C67 C 0.08368(19) 0.2685(5) 0.7421(4) 0.088(3) Uani 1 1 d . . . . .
H67A H 0.104497 0.244122 0.769228 0.132 Uiso 1 1 calc GR . . . .
H67B H 0.061459 0.239442 0.771151 0.132 Uiso 1 1 calc GR . . . .
H67C H 0.081656 0.327523 0.760691 0.132 Uiso 1 1 calc GR . . . .
C68B C 0.4425(3) 0.1943(6) -0.1010(8) 0.0457(8) Uani 0.596(8) 1 d . U P A 2
H68A H 0.426464 0.193348 -0.035251 0.069 Uiso 0.596(8) 1 calc GR . P A 2
H68B H 0.467730 0.187762 -0.088965 0.069 Uiso 0.596(8) 1 calc GR . P A 2
H68C H 0.436035 0.148610 -0.144276 0.069 Uiso 0.596(8) 1 calc GR . P A 2
C69 C 0.05097(18) 0.3021(5) 0.5471(7) 0.097(3) Uani 1 1 d . . . . .
H69A H 0.046011 0.358450 0.573770 0.146 Uiso 1 1 calc GR . . . .
H69B H 0.029597 0.266986 0.566731 0.146 Uiso 1 1 calc GR . . . .
H69C H 0.056572 0.304055 0.472168 0.146 Uiso 1 1 calc GR . . . .
C70B C 0.4619(3) 0.3820(6) -0.1319(8) 0.0459(9) Uani 0.596(8) 1 d . U P A 2
H70A H 0.461077 0.425061 -0.184290 0.069 Uiso 0.596(8) 1 calc GR . P A 2
H70B H 0.487148 0.366807 -0.128456 0.069 Uiso 0.596(8) 1 calc GR . P A 2
H70C H 0.450706 0.403352 -0.065150 0.069 Uiso 0.596(8) 1 calc GR . P A 2
C71 C 0.0967(2) 0.1489(4) 0.5595(7) 0.115(3) Uani 1 1 d . . . . .
H71A H 0.100850 0.146448 0.484425 0.173 Uiso 1 1 calc GR . . . .
H71B H 0.074947 0.116602 0.585243 0.173 Uiso 1 1 calc GR . . . .
H71C H 0.117688 0.125536 0.586791 0.173 Uiso 1 1 calc GR . . . .
C72B C 0.0335(5) 0.5288(11) 0.5894(14) 0.0708(13) Uani 0.459(10) 1 d . U P B 2
H72A H 0.055094 0.512264 0.542464 0.106 Uiso 0.459(10) 1 calc GR . P B 2
H72B H 0.012995 0.535739 0.550912 0.106 Uiso 0.459(10) 1 calc GR . P B 2
H72C H 0.027639 0.485751 0.641843 0.106 Uiso 0.459(10) 1 calc GR . P B 2
C73B C 0.4551(3) 0.2515(7) -0.2955(7) 0.0470(8) Uani 0.596(8) 1 d . U P A 2
H73A H 0.445152 0.195824 -0.303826 0.071 Uiso 0.596(8) 1 calc GR . P A 2
H73B H 0.481623 0.248480 -0.303559 0.071 Uiso 0.596(8) 1 calc GR . P A 2
H73C H 0.447676 0.288773 -0.347682 0.071 Uiso 0.596(8) 1 calc GR . P A 2
C74B C 0.0416(4) 0.7138(10) 0.5471(14) 0.0683(10) Uani 0.459(10) 1 d . U P B 2
H74A H 0.051932 0.767334 0.563733 0.102 Uiso 0.459(10) 1 calc GR . P B 2
H74B H 0.016338 0.721837 0.535959 0.102 Uiso 0.459(10) 1 calc GR . P B 2
H74C H 0.055650 0.691190 0.484690 0.102 Uiso 0.459(10) 1 calc GR . P B 2
C75B C 0.4207(3) 0.7484(8) -0.1986(10) 0.0440(8) Uani 0.459(5) 1 d . U P C 2
H75A H 0.414638 0.711490 -0.252969 0.066 Uiso 0.459(5) 1 calc GR . P C 2
H75B H 0.442976 0.779037 -0.223316 0.066 Uiso 0.459(5) 1 calc GR . P C 2
H75C H 0.400791 0.787739 -0.179634 0.066 Uiso 0.459(5) 1 calc GR . P C 2
C76B C 0.4587(3) 0.6883(8) -0.0006(9) 0.0449(8) Uani 0.459(5) 1 d . U P C 2
H76A H 0.446107 0.702934 0.067504 0.067 Uiso 0.459(5) 1 calc GR . P C 2
H76B H 0.477784 0.729123 -0.021873 0.067 Uiso 0.459(5) 1 calc GR . P C 2
H76C H 0.469495 0.632881 0.001893 0.067 Uiso 0.459(5) 1 calc GR . P C 2
C77B C 0.0141(4) 0.6210(12) 0.7893(12) 0.0697(10) Uani 0.459(10) 1 d . U P B 2
H77A H 0.014113 0.561784 0.807082 0.105 Uiso 0.459(10) 1 calc GR . P B 2
H77B H -0.010793 0.639253 0.785990 0.105 Uiso 0.459(10) 1 calc GR . P B 2
H77C H 0.024250 0.653215 0.841752 0.105 Uiso 0.459(10) 1 calc GR . P B 2
C78B C 0.4467(3) 0.6136(7) -0.1991(9) 0.0453(8) Uani 0.459(5) 1 d . U P C 2
H78A H 0.446567 0.556519 -0.172970 0.068 Uiso 0.459(5) 1 calc GR . P C 2
H78B H 0.471609 0.629911 -0.225693 0.068 Uiso 0.459(5) 1 calc GR . P C 2
H78C H 0.431625 0.616666 -0.254344 0.068 Uiso 0.459(5) 1 calc GR . P C 2
C75A C 0.4179(3) 0.7863(6) -0.1548(8) 0.0446(8) Uani 0.541(5) 1 d . U P C 1
H75D H 0.404193 0.773813 -0.211384 0.067 Uiso 0.541(5) 1 calc GR . P C 1
H75E H 0.440801 0.813386 -0.181938 0.067 Uiso 0.541(5) 1 calc GR . P C 1
H75F H 0.403561 0.823379 -0.105757 0.067 Uiso 0.541(5) 1 calc GR . P C 1
C76A C 0.4466(3) 0.7531(6) 0.0153(8) 0.0447(8) Uani 0.541(5) 1 d . U P C 1
H76D H 0.434574 0.807450 0.021778 0.067 Uiso 0.541(5) 1 calc GR . P C 1
H76E H 0.472763 0.760883 -0.004184 0.067 Uiso 0.541(5) 1 calc GR . P C 1
H76F H 0.442078 0.723786 0.081161 0.067 Uiso 0.541(5) 1 calc GR . P C 1
C78A C 0.4597(3) 0.6040(6) -0.1242(8) 0.0461(8) Uani 0.541(5) 1 d . U P C 1
H78D H 0.467491 0.580692 -0.062043 0.069 Uiso 0.541(5) 1 calc GR . P C 1
H78E H 0.480922 0.625749 -0.169038 0.069 Uiso 0.541(5) 1 calc GR . P C 1
H78F H 0.448200 0.560413 -0.160385 0.069 Uiso 0.541(5) 1 calc GR . P C 1
C74A C 0.0345(3) 0.7338(8) 0.5996(12) 0.0680(9) Uani 0.541(10) 1 d . U P B 1
H74D H 0.034369 0.778835 0.649828 0.102 Uiso 0.541(10) 1 calc GR . P B 1
H74E H 0.010893 0.731188 0.575115 0.102 Uiso 0.541(10) 1 calc GR . P B 1
H74F H 0.053533 0.744356 0.541577 0.102 Uiso 0.541(10) 1 calc GR . P B 1
C72A C 0.0244(4) 0.5539(9) 0.6054(12) 0.0699(10) Uani 0.541(10) 1 d . U P B 1
H72D H 0.036631 0.545007 0.535322 0.105 Uiso 0.541(10) 1 calc GR . P B 1
H72E H -0.001488 0.564338 0.603763 0.105 Uiso 0.541(10) 1 calc GR . P B 1
H72F H 0.027178 0.504357 0.646828 0.105 Uiso 0.541(10) 1 calc GR . P B 1
C77A C 0.0169(3) 0.6782(10) 0.7761(10) 0.0697(9) Uani 0.541(10) 1 d . U P B 1
H77D H 0.025832 0.653138 0.835679 0.104 Uiso 0.541(10) 1 calc GR . P B 1
H77E H -0.008732 0.664145 0.777112 0.104 Uiso 0.541(10) 1 calc GR . P B 1
H77F H 0.019655 0.738729 0.778590 0.104 Uiso 0.541(10) 1 calc GR . P B 1
C70A C 0.4606(4) 0.3682(9) -0.0810(12) 0.0457(9) Uani 0.404(8) 1 d . U P A 1
H70D H 0.453562 0.425339 -0.094947 0.069 Uiso 0.404(8) 1 calc GR . P A 1
H70E H 0.487008 0.362533 -0.097005 0.069 Uiso 0.404(8) 1 calc GR . P A 1
H70F H 0.453003 0.355330 -0.008359 0.069 Uiso 0.404(8) 1 calc GR . P A 1
C73A C 0.4622(4) 0.3038(10) -0.2994(10) 0.0470(9) Uani 0.404(8) 1 d . U P A 1
H73D H 0.446741 0.283579 -0.348565 0.071 Uiso 0.404(8) 1 calc GR . P A 1
H73E H 0.484686 0.271388 -0.306487 0.071 Uiso 0.404(8) 1 calc GR . P A 1
H73F H 0.467974 0.362595 -0.313120 0.071 Uiso 0.404(8) 1 calc GR . P A 1
C68A C 0.4372(4) 0.2088(9) -0.0570(12) 0.0452(9) Uani 0.404(8) 1 d . U P A 1
H68D H 0.425812 0.232140 0.008512 0.068 Uiso 0.404(8) 1 calc GR . P A 1
H68E H 0.462150 0.192267 -0.051350 0.068 Uiso 0.404(8) 1 calc GR . P A 1
H68F H 0.423386 0.160014 -0.073985 0.068 Uiso 0.404(8) 1 calc GR . 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 C15 1.742(4) . ?
S1 C46 1.735(5) . ?
S2 C23 1.748(4) . ?
S2 C42 1.717(5) . ?
S3 C33 1.743(4) . ?
S3 C58 1.740(5) . ?
S4 C35 1.755(4) . ?
S4 C55 1.711(5) . ?
S5 C42 1.714(5) . ?
S5 C54 1.742(5) . ?
S6 C55 1.726(5) . ?
S6 C62 1.742(5) . ?
Si1 C46 1.880(5) . ?
Si1 C75B 1.784(11) . ?
Si1 C76B 1.760(11) . ?
Si1 C78B 1.935(12) . ?
Si1 C75A 1.859(10) . ?
Si1 C76A 1.944(10) . ?
Si1 C78A 1.824(10) . ?
Si2 C54 1.869(5) . ?
Si2 C68B 1.807(10) . ?
Si2 C70B 1.791(10) . ?
Si2 C73B 1.873(9) . ?
Si2 C70A 1.929(14) . ?
Si2 C73A 1.889(13) . ?
Si2 C68A 1.952(15) . ?
Si3 C58 1.860(5) . ?
Si3 C67 1.843(6) . ?
Si3 C69 1.851(7) . ?
Si3 C71 1.848(8) . ?
Cl1 C65 1.739(7) . ?
Si4 C62 1.869(6) . ?
Si4 C72B 2.031(17) . ?
Si4 C74B 1.911(16) . ?
Si4 C77B 1.925(15) . ?
Si4 C74A 1.773(13) . ?
Si4 C72A 1.715(14) . ?
Si4 C77A 1.833(12) . ?
Cl2 C65 1.745(7) . ?
Cl3 C66 1.734(8) . ?
Cl4 C65 1.746(7) . ?
Cl5 C66 1.746(7) . ?
Cl6 C66 1.731(7) . ?
C1 C6 1.438(6) . ?
C1 C23 1.379(6) . ?
C1 C31 1.467(6) . ?
C2 C6 1.413(6) . ?
C2 C8 1.456(6) . ?
C2 C22 1.454(6) . ?
C3 C18 1.434(6) . ?
C3 C19 1.420(6) . ?
C3 C28 1.465(6) . ?
C4 C11 1.435(6) . ?
C4 C13 1.434(6) . ?
C4 C28 1.410(6) . ?
C5 C15 1.437(6) . ?
C5 C22 1.416(6) . ?
C5 C24 1.453(6) . ?
C6 C16 1.438(6) . ?
C7 C20 1.412(6) . ?
C7 C25 1.419(6) . ?
C7 C26 1.418(6) . ?
C8 C10 1.446(6) . ?
C8 C17 1.408(6) . ?
C9 C14 1.425(6) . ?
C9 C24 1.417(6) . ?
C9 C37 1.408(6) . ?
C10 C29 1.422(6) . ?
C10 C38 1.419(6) . ?
C11 C33 1.383(6) . ?
C11 C40 1.426(6) . ?
C12 C14 1.344(6) . ?
C12 C22 1.436(6) . ?
C13 C27 1.459(6) . ?
C13 C35 1.392(6) . ?
C15 C16 1.377(6) . ?
C16 C30 1.437(6) . ?
C17 C23 1.424(6) . ?
C17 C34 1.434(6) . ?
C18 C25 1.346(6) . ?
C19 C20 1.457(6) . ?
C19 C33 1.445(6) . ?
C20 C49 1.404(6) . ?
C21 C28 1.449(6) . ?
C21 C32 1.413(6) . ?
C21 C36 1.449(6) . ?
C24 C48 1.417(6) . ?
C26 C47 1.365(7) . ?
C27 C44 1.441(6) . ?
C27 C55 1.376(6) . ?
C29 C41 1.426(6) . ?
C29 C61 1.416(6) . ?
C30 C46 1.370(6) . ?
C31 C42 1.398(6) . ?
C31 C45 1.421(6) . ?
C32 C35 1.419(6) . ?
C32 C60 1.426(6) . ?
C34 C41 1.345(6) . ?
C36 C39 1.418(6) . ?
C36 C43 1.419(6) . ?
C37 C50 1.365(6) . ?
C38 C59 1.369(6) . ?
C39 C52 1.375(6) . ?
C40 C58 1.369(6) . ?
C43 C57 1.430(7) . ?
C43 C64 1.409(7) . ?
C44 C62 1.377(7) . ?
C45 C54 1.365(6) . ?
C47 C53 1.384(7) . ?
C48 C51 1.361(6) . ?
C49 C53 1.373(7) . ?
C50 C51 1.397(7) . ?
C52 C63 1.395(7) . ?
C56 C59 1.399(7) . ?
C56 C61 1.368(7) . ?
C57 C60 1.349(7) . ?
C63 C64 1.371(7) . ?

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
C46 S1 C15 93.2(2) . . ?
C42 S2 C23 89.3(2) . . ?
C58 S3 C33 93.3(2) . . ?
C55 S4 C35 89.6(2) . . ?
C42 S5 C54 91.4(2) . . ?
C55 S6 C62 91.6(2) . . ?
C46 Si1 C78B 106.5(4) . . ?
C46 Si1 C76A 107.4(3) . . ?
C75B Si1 C46 110.0(4) . . ?
C75B Si1 C78B 79.2(6) . . ?
C76B Si1 C46 110.0(4) . . ?
C76B Si1 C75B 135.7(6) . . ?
C76B Si1 C78B 106.7(6) . . ?
C75A Si1 C46 108.5(4) . . ?
C75A Si1 C76A 89.1(5) . . ?
C78A Si1 C46 108.9(3) . . ?
C78A Si1 C75A 132.4(5) . . ?
C78A Si1 C76A 106.4(5) . . ?
C54 Si2 C73B 108.0(3) . . ?
C54 Si2 C70A 109.9(4) . . ?
C54 Si2 C73A 108.7(5) . . ?
C54 Si2 C68A 105.8(5) . . ?
C68B Si2 C54 113.0(4) . . ?
C68B Si2 C73B 94.4(5) . . ?
C70B Si2 C54 108.0(3) . . ?
C70B Si2 C68B 120.1(5) . . ?
C70B Si2 C73B 112.3(4) . . ?
C70A Si2 C68A 88.7(7) . . ?
C73A Si2 C70A 106.0(6) . . ?
C73A Si2 C68A 134.6(7) . . ?
C67 Si3 C58 106.8(3) . . ?
C67 Si3 C69 110.8(4) . . ?
C67 Si3 C71 112.2(4) . . ?
C69 Si3 C58 108.9(3) . . ?
C71 Si3 C58 109.0(3) . . ?
C71 Si3 C69 109.0(4) . . ?
C62 Si4 C72B 102.3(5) . . ?
C62 Si4 C74B 107.6(5) . . ?
C62 Si4 C77B 107.2(5) . . ?
C74B Si4 C72B 100.6(8) . . ?
C74B Si4 C77B 134.6(8) . . ?
C77B Si4 C72B 99.4(7) . . ?
C74A Si4 C62 112.6(5) . . ?
C74A Si4 C77A 87.3(8) . . ?
C72A Si4 C62 115.9(5) . . ?
C72A Si4 C74A 113.5(7) . . ?
C72A Si4 C77A 114.9(6) . . ?
C77A Si4 C62 109.3(4) . . ?
C6 C1 C31 129.2(4) . . ?
C23 C1 C6 118.2(4) . . ?
C23 C1 C31 111.7(4) . . ?
C6 C2 C8 119.4(4) . . ?
C6 C2 C22 117.1(4) . . ?
C22 C2 C8 123.2(4) . . ?
C18 C3 C28 119.9(4) . . ?
C19 C3 C18 117.7(4) . . ?
C19 C3 C28 121.7(4) . . ?
C13 C4 C11 123.4(4) . . ?
C28 C4 C11 117.7(4) . . ?
C28 C4 C13 119.0(4) . . ?
C15 C5 C24 125.4(4) . . ?
C22 C5 C15 115.2(4) . . ?
C22 C5 C24 119.3(4) . . ?
C1 C6 C16 125.6(4) . . ?
C2 C6 C1 118.4(4) . . ?
C2 C6 C16 116.0(4) . . ?
C20 C7 C25 119.5(4) . . ?
C20 C7 C26 119.7(4) . . ?
C26 C7 C25 120.7(4) . . ?
C10 C8 C2 124.3(4) . . ?
C17 C8 C2 117.9(4) . . ?
C17 C8 C10 117.6(4) . . ?
C24 C9 C14 118.9(4) . . ?
C37 C9 C14 120.6(4) . . ?
C37 C9 C24 120.4(4) . . ?
C29 C10 C8 119.3(4) . . ?
C38 C10 C8 123.2(4) . . ?
C38 C10 C29 117.2(4) . . ?
C33 C11 C4 120.1(4) . . ?
C33 C11 C40 112.8(4) . . ?
C40 C11 C4 125.9(4) . . ?
C14 C12 C22 121.8(4) . . ?
C4 C13 C27 130.8(4) . . ?
C35 C13 C4 118.1(4) . . ?
C35 C13 C27 110.4(4) . . ?
C12 C14 C9 121.5(4) . . ?
C5 C15 S1 128.3(3) . . ?
C16 C15 S1 110.1(3) . . ?
C16 C15 C5 121.6(4) . . ?
C15 C16 C6 121.5(4) . . ?
C15 C16 C30 112.8(4) . . ?
C30 C16 C6 125.0(4) . . ?
C8 C17 C23 118.6(4) . . ?
C8 C17 C34 120.6(4) . . ?
C23 C17 C34 120.8(4) . . ?
C25 C18 C3 122.3(4) . . ?
C3 C19 C20 120.0(4) . . ?
C3 C19 C33 115.3(4) . . ?
C33 C19 C20 124.6(4) . . ?
C7 C20 C19 118.9(4) . . ?
C49 C20 C7 117.2(4) . . ?
C49 C20 C19 123.9(4) . . ?
C28 C21 C36 124.2(4) . . ?
C32 C21 C28 118.4(4) . . ?
C32 C21 C36 117.2(4) . . ?
C5 C22 C2 122.1(4) . . ?
C5 C22 C12 118.4(4) . . ?
C12 C22 C2 118.9(4) . . ?
C1 C23 S2 113.9(3) . . ?
C1 C23 C17 123.4(4) . . ?
C17 C23 S2 122.7(3) . . ?
C9 C24 C5 119.5(4) . . ?
C9 C24 C48 116.7(4) . . ?
C48 C24 C5 123.8(4) . . ?
C18 C25 C7 121.3(4) . . ?
C47 C26 C7 120.5(5) . . ?
C44 C27 C13 137.0(4) . . ?
C55 C27 C13 111.2(4) . . ?
C55 C27 C44 111.3(4) . . ?
C4 C28 C3 116.8(4) . . ?
C4 C28 C21 118.9(4) . . ?
C21 C28 C3 124.1(4) . . ?
C10 C29 C41 119.4(4) . . ?
C61 C29 C10 119.4(4) . . ?
C61 C29 C41 121.0(4) . . ?
C46 C30 C16 114.0(4) . . ?
C42 C31 C1 109.2(4) . . ?
C42 C31 C45 110.1(4) . . ?
C45 C31 C1 140.4(4) . . ?
C21 C32 C35 118.4(4) . . ?
C21 C32 C60 120.7(4) . . ?
C35 C32 C60 120.8(4) . . ?
C11 C33 S3 109.8(3) . . ?
C11 C33 C19 121.8(4) . . ?
C19 C33 S3 128.3(3) . . ?
C41 C34 C17 120.4(4) . . ?
C13 C35 S4 113.5(4) . . ?
C13 C35 C32 122.7(4) . . ?
C32 C35 S4 123.8(3) . . ?
C39 C36 C21 123.2(4) . . ?
C39 C36 C43 117.1(4) . . ?
C43 C36 C21 119.5(4) . . ?
C50 C37 C9 121.0(5) . . ?
C59 C38 C10 121.7(4) . . ?
C52 C39 C36 121.9(4) . . ?
C58 C40 C11 114.6(4) . . ?
C34 C41 C29 121.1(4) . . ?
S5 C42 S2 131.2(3) . . ?
C31 C42 S2 115.7(4) . . ?
C31 C42 S5 113.0(4) . . ?
C36 C43 C57 119.4(4) . . ?
C64 C43 C36 119.7(4) . . ?
C64 C43 C57 120.8(4) . . ?
C62 C44 C27 113.3(4) . . ?
C54 C45 C31 114.8(4) . . ?
S1 C46 Si1 120.4(3) . . ?
C30 C46 S1 109.9(4) . . ?
C30 C46 Si1 129.6(4) . . ?
C26 C47 C53 120.4(5) . . ?
C51 C48 C24 121.6(5) . . ?
C53 C49 C20 122.2(5) . . ?
C37 C50 C51 119.1(4) . . ?
C48 C51 C50 121.2(4) . . ?
C39 C52 C63 119.8(5) . . ?
C49 C53 C47 119.9(5) . . ?
S5 C54 Si2 121.6(3) . . ?
C45 C54 S5 110.8(4) . . ?
C45 C54 Si2 127.6(4) . . ?
S4 C55 S6 132.0(3) . . ?
C27 C55 S4 115.2(4) . . ?
C27 C55 S6 112.7(4) . . ?
C61 C56 C59 119.6(5) . . ?
C60 C57 C43 120.7(4) . . ?
S3 C58 Si3 121.9(3) . . ?
C40 C58 S3 109.5(4) . . ?
C40 C58 Si3 128.6(4) . . ?
C38 C59 C56 120.5(4) . . ?
C57 C60 C32 120.8(5) . . ?
C56 C61 C29 121.1(5) . . ?
S6 C62 Si4 119.7(3) . . ?
C44 C62 S6 111.0(4) . . ?
C44 C62 Si4 129.3(4) . . ?
C64 C63 C52 120.1(5) . . ?
C63 C64 C43 120.9(5) . . ?
Cl1 C65 Cl2 110.0(4) . . ?
Cl1 C65 Cl4 111.4(4) . . ?
Cl2 C65 Cl4 110.1(4) . . ?
Cl3 C66 Cl5 111.6(4) . . ?
Cl6 C66 Cl3 110.4(4) . . ?
Cl6 C66 Cl5 111.8(4) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 234.1 40.2 ?
2 0.000 0.500 0.000 234.1 40.2 ?
3 0.050 0.112 0.845 10.1 0.0 ?
4 0.050 0.388 0.345 10.1 0.0 ?
5 0.500 0.500 0.500 170.6 43.0 ?
6 0.500 1.000 0.000 170.6 43.0 ?
7 0.500 0.000 0.500 11.3 0.0 ?
8 0.500 0.500 0.000 11.3 0.0 ?
9 0.950 0.612 0.655 10.1 0.0 ?
10 0.950 0.888 0.155 10.1 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2479169'
loop_
_audit_author_name
_audit_author_address
'Wang Guangxia'
;Henan University
China
;
_audit_update_record             
;
2025-08-08 deposited with the CCDC.	2026-03-25 downloaded from the CCDC.
;
_audit_creation_date             2022-02-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H16 S'
_chemical_formula_sum            'C25 H16 S'
_chemical_formula_weight         348.44
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_H-M_alt        'A e a 2'
_space_group_name_Hall           'A 2 -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z+1/2'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1'
'x+1/2, -y+1/2, z+1'

_cell_length_a                   15.3336(16)
_cell_length_b                   28.904(3)
_cell_length_c                   7.6135(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3374.3(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2245
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.82
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.960
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6515
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1024 before and 0.0777 after correction. The Ratio of minimum to maximum transmission is 0.8737. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1127
_diffrn_reflns_av_unetI/netI     0.0737
_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       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            23706
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.275
_diffrn_reflns_theta_min         2.657
_diffrn_ambient_temperature      297.11
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.859
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2282
_reflns_number_total             3769
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.19(19)
_refine_ls_extinction_coef       0.0016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3769
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0574
_refine_ls_restrained_S_all      1.014
_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)+(0.0433P)²+1.7432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1336
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.81(19)
 0.19(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13), C14(H14),
 C17(H17), C18(H18), C21(H21), C22(H22), C24(H24)
3.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C)
;
_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 0.47011(8) 0.44345(4) 0.4385(3) 0.0631(4) Uani 1 1 d . . . . .
C1 C 0.5665(3) 0.42563(18) 0.5281(9) 0.0647(16) Uani 1 1 d . . . . .
H1 H 0.6162 0.4440 0.5317 0.078 Uiso 1 1 calc R . . . .
C2 C 0.5635(3) 0.38261(18) 0.5925(8) 0.0593(15) Uani 1 1 d . . . . .
H2 H 0.6106 0.3680 0.6459 0.071 Uiso 1 1 calc R . . . .
C3 C 0.4792(3) 0.36159(16) 0.5699(7) 0.0466(12) Uani 1 1 d . . . . .
C4 C 0.4202(3) 0.39114(14) 0.4902(6) 0.0456(12) Uani 1 1 d . . . . .
C5 C 0.3287(3) 0.37916(14) 0.4745(6) 0.0443(11) Uani 1 1 d . . . . .
C6 C 0.3058(3) 0.33391(15) 0.5261(6) 0.0418(11) Uani 1 1 d . . . . .
C7 C 0.2147(3) 0.32383(16) 0.5505(7) 0.0473(12) Uani 1 1 d . . . . .
H7 H 0.1983 0.2947 0.5910 0.057 Uiso 1 1 calc R . . . .
C8 C 0.1528(3) 0.35531(17) 0.5163(7) 0.0519(13) Uani 1 1 d . . . . .
H8 H 0.0948 0.3476 0.5368 0.062 Uiso 1 1 calc R . . . .
C9 C 0.1725(3) 0.39951(15) 0.4507(7) 0.0498(11) Uani 1 1 d . . . . .
C10 C 0.2609(3) 0.41166(14) 0.4243(7) 0.0464(11) Uani 1 1 d . . . . .
C11 C 0.2776(3) 0.45560(17) 0.3496(8) 0.0596(15) Uani 1 1 d . . . . .
H11 H 0.3347 0.4637 0.3220 0.072 Uiso 1 1 calc R . . . .
C12 C 0.2118(4) 0.48643(18) 0.3170(8) 0.0651(16) Uani 1 1 d . . . . .
H12 H 0.2248 0.5152 0.2694 0.078 Uiso 1 1 calc R . . . .
C13 C 0.1257(4) 0.4751(2) 0.3543(8) 0.0711(17) Uani 1 1 d . . . . .
H13 H 0.0817 0.4967 0.3359 0.085 Uiso 1 1 calc R . . . .
C14 C 0.1060(3) 0.43233(18) 0.4181(9) 0.0635(15) Uani 1 1 d . . . . .
H14 H 0.0481 0.4246 0.4404 0.076 Uiso 1 1 calc R . . . .
C15 C 0.3712(3) 0.29961(15) 0.5692(6) 0.0408(10) Uani 1 1 d . . . . .
C16 C 0.4557(3) 0.31517(16) 0.6112(6) 0.0454(11) Uani 1 1 d . . . . .
C17 C 0.5175(3) 0.28370(18) 0.6864(7) 0.0516(13) Uani 1 1 d . . . . .
H17 H 0.5721 0.2946 0.7197 0.062 Uiso 1 1 calc R . . . .
C18 C 0.4983(4) 0.23914(18) 0.7098(7) 0.0519(13) Uani 1 1 d . . . . .
H18 H 0.5376 0.2202 0.7689 0.062 Uiso 1 1 calc R . . . .
C19 C 0.4188(3) 0.22002(17) 0.6457(6) 0.0455(11) Uani 1 1 d . . . . .
C20 C 0.3556(3) 0.24998(15) 0.5696(6) 0.0397(10) Uani 1 1 d . . . . .
C21 C 0.2857(3) 0.22842(15) 0.4812(6) 0.0454(12) Uani 1 1 d . . . . .
H21 H 0.2447 0.2467 0.4239 0.055 Uiso 1 1 calc R . . . .
C22 C 0.2767(3) 0.18125(15) 0.4775(7) 0.0511(13) Uani 1 1 d . . . . .
H22 H 0.2301 0.1684 0.4164 0.061 Uiso 1 1 calc R . . . .
C23 C 0.3355(3) 0.15182(16) 0.5628(7) 0.0502(12) Uani 1 1 d . . . . .
C24 C 0.4058(3) 0.17167(16) 0.6443(7) 0.0501(12) Uani 1 1 d . . . . .
H24 H 0.4462 0.1527 0.7004 0.060 Uiso 1 1 calc R . . . .
C25 C 0.3235(4) 0.09993(17) 0.5610(9) 0.0746(18) Uani 1 1 d . . . . .
H25A H 0.2780 0.0915 0.6415 0.112 Uiso 1 1 calc GR . . . .
H25B H 0.3770 0.0852 0.5956 0.112 Uiso 1 1 calc GR . . . .
H25C H 0.3080 0.0901 0.4447 0.112 Uiso 1 1 calc GR . . . .


_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 1.708(5) . ?
S1 C4 1.740(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.338(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.439(6) . ?
C3 C4 1.384(6) . ?
C3 C16 1.425(6) . ?
C4 C5 1.450(6) . ?
C5 C6 1.410(6) . ?
C5 C10 1.453(6) . ?
C6 C7 1.439(6) . ?
C6 C15 1.448(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.341(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.405(6) . ?
C9 C10 1.415(6) . ?
C9 C14 1.415(6) . ?
C10 C11 1.415(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.370(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.363(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.408(6) . ?
C15 C20 1.455(6) . ?
C16 C17 1.433(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.333(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.425(7) . ?
C19 C20 1.423(6) . ?
C19 C24 1.411(6) . ?
C20 C21 1.410(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.371(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.399(7) . ?
C23 C24 1.370(6) . ?
C23 C25 1.511(6) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 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
C1 S1 C4 91.6(2) . . ?
S1 C1 H1 123.3 . . ?
C2 C1 S1 113.4(4) . . ?
C2 C1 H1 123.3 . . ?
C1 C2 H2 123.9 . . ?
C1 C2 C3 112.3(5) . . ?
C3 C2 H2 123.9 . . ?
C4 C3 C2 112.3(4) . . ?
C4 C3 C16 120.8(4) . . ?
C16 C3 C2 126.7(5) . . ?
C3 C4 S1 110.3(3) . . ?
C3 C4 C5 121.4(4) . . ?
C5 C4 S1 127.9(3) . . ?
C4 C5 C10 124.1(4) . . ?
C6 C5 C4 116.1(4) . . ?
C6 C5 C10 119.7(4) . . ?
C5 C6 C7 117.7(4) . . ?
C5 C6 C15 121.7(4) . . ?
C7 C6 C15 120.3(4) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 C6 121.7(4) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 H8 118.9 . . ?
C7 C8 C9 122.3(4) . . ?
C9 C8 H8 118.9 . . ?
C8 C9 C10 118.8(4) . . ?
C8 C9 C14 121.2(5) . . ?
C14 C9 C10 120.0(4) . . ?
C9 C10 C5 119.2(4) . . ?
C9 C10 C11 117.0(4) . . ?
C11 C10 C5 123.8(4) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.5(5) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.7(5) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(5) . . ?
C14 C13 H13 120.1 . . ?
C9 C14 H14 119.6 . . ?
C13 C14 C9 120.7(5) . . ?
C13 C14 H14 119.6 . . ?
C6 C15 C20 124.2(4) . . ?
C16 C15 C6 118.0(4) . . ?
C16 C15 C20 117.8(4) . . ?
C3 C16 C17 121.3(4) . . ?
C15 C16 C3 118.9(4) . . ?
C15 C16 C17 119.8(4) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.4(5) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C19 121.1(5) . . ?
C19 C18 H18 119.4 . . ?
C20 C19 C18 119.1(4) . . ?
C24 C19 C18 120.5(5) . . ?
C24 C19 C20 120.2(4) . . ?
C19 C20 C15 119.2(4) . . ?
C21 C20 C15 124.1(4) . . ?
C21 C20 C19 116.3(4) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.8(4) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 H22 119.0 . . ?
C21 C22 C23 122.0(4) . . ?
C23 C22 H22 119.0 . . ?
C22 C23 C25 121.4(5) . . ?
C24 C23 C22 117.6(4) . . ?
C24 C23 C25 121.0(5) . . ?
C19 C24 H24 119.0 . . ?
C23 C24 C19 121.9(5) . . ?
C23 C24 H24 119.0 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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 C1 C2 C3 0.2(7) . . . . ?
S1 C4 C5 C6 180.0(4) . . . . ?
S1 C4 C5 C10 -5.4(7) . . . . ?
C1 S1 C4 C3 -1.5(4) . . . . ?
C1 S1 C4 C5 172.1(5) . . . . ?
C1 C2 C3 C4 -1.4(7) . . . . ?
C1 C2 C3 C16 174.9(5) . . . . ?
C2 C3 C4 S1 1.8(6) . . . . ?
C2 C3 C4 C5 -172.2(4) . . . . ?
C2 C3 C16 C15 -175.8(5) . . . . ?
C2 C3 C16 C17 1.2(8) . . . . ?
C3 C4 C5 C6 -7.1(7) . . . . ?
C3 C4 C5 C10 167.5(5) . . . . ?
C3 C16 C17 C18 -173.5(5) . . . . ?
C4 S1 C1 C2 0.7(5) . . . . ?
C4 C3 C16 C15 0.2(7) . . . . ?
C4 C3 C16 C17 177.2(5) . . . . ?
C4 C5 C6 C7 166.3(4) . . . . ?
C4 C5 C6 C15 -8.1(7) . . . . ?
C4 C5 C10 C9 -165.9(5) . . . . ?
C4 C5 C10 C11 14.0(8) . . . . ?
C5 C6 C7 C8 3.7(7) . . . . ?
C5 C6 C15 C16 19.2(7) . . . . ?
C5 C6 C15 C20 -160.0(4) . . . . ?
C5 C10 C11 C12 -174.9(5) . . . . ?
C6 C5 C10 C9 8.5(7) . . . . ?
C6 C5 C10 C11 -171.6(5) . . . . ?
C6 C7 C8 C9 1.6(8) . . . . ?
C6 C15 C16 C3 -14.8(7) . . . . ?
C6 C15 C16 C17 168.1(4) . . . . ?
C6 C15 C20 C19 -168.0(4) . . . . ?
C6 C15 C20 C21 19.5(7) . . . . ?
C7 C6 C15 C16 -155.1(4) . . . . ?
C7 C6 C15 C20 25.7(7) . . . . ?
C7 C8 C9 C10 -1.8(8) . . . . ?
C7 C8 C9 C14 -179.1(5) . . . . ?
C8 C9 C10 C5 -3.3(7) . . . . ?
C8 C9 C10 C11 176.9(5) . . . . ?
C8 C9 C14 C13 180.0(6) . . . . ?
C9 C10 C11 C12 5.0(8) . . . . ?
C10 C5 C6 C7 -8.6(7) . . . . ?
C10 C5 C6 C15 177.0(4) . . . . ?
C10 C9 C14 C13 2.7(9) . . . . ?
C10 C11 C12 C13 -0.9(9) . . . . ?
C11 C12 C13 C14 -2.4(9) . . . . ?
C12 C13 C14 C9 1.5(9) . . . . ?
C14 C9 C10 C5 174.1(5) . . . . ?
C14 C9 C10 C11 -5.8(7) . . . . ?
C15 C6 C7 C8 178.2(5) . . . . ?
C15 C16 C17 C18 3.4(8) . . . . ?
C15 C20 C21 C22 176.2(4) . . . . ?
C16 C3 C4 S1 -174.7(4) . . . . ?
C16 C3 C4 C5 11.2(7) . . . . ?
C16 C15 C20 C19 12.8(6) . . . . ?
C16 C15 C20 C21 -159.7(4) . . . . ?
C16 C17 C18 C19 6.0(8) . . . . ?
C17 C18 C19 C20 -5.6(8) . . . . ?
C17 C18 C19 C24 169.1(5) . . . . ?
C18 C19 C20 C15 -3.9(7) . . . . ?
C18 C19 C20 C21 169.1(4) . . . . ?
C18 C19 C24 C23 -171.2(5) . . . . ?
C19 C20 C21 C22 3.6(7) . . . . ?
C20 C15 C16 C3 164.4(4) . . . . ?
C20 C15 C16 C17 -12.6(7) . . . . ?
C20 C19 C24 C23 3.5(8) . . . . ?
C20 C21 C22 C23 0.8(7) . . . . ?
C21 C22 C23 C24 -3.1(8) . . . . ?
C21 C22 C23 C25 178.6(5) . . . . ?
C22 C23 C24 C19 0.9(8) . . . . ?
C24 C19 C20 C15 -178.7(4) . . . . ?
C24 C19 C20 C21 -5.6(7) . . . . ?
C25 C23 C24 C19 179.2(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.81(19)
2 0.19(19)

####################################################################### 
# 
# 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_sxl-tm2_2
_database_code_depnum_ccdc_archive 'CCDC 2479167'
loop_
_audit_author_name
_audit_author_address
'Wang Guangxia'
;Henan University
China
;
_audit_update_record             
;
2025-08-08 deposited with the CCDC.	2026-03-25 downloaded from the CCDC.
;
_audit_creation_date             2022-05-23
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H16 S'
_chemical_formula_sum            'C28 H16 S'
_chemical_formula_weight         384.47
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C112 H64 Cl4 '
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'
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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.7281(2)
_cell_length_b                   8.24130(10)
_cell_length_c                   16.4447(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.3250(10)
_cell_angle_gamma                90
_cell_volume                     1860.01(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11237
_cell_measurement_temperature    295.1(3)
_cell_measurement_theta_max      75.4540
_cell_measurement_theta_min      2.6790
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.612
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13572
_diffrn_reflns_point_group_measured_fraction_full 0.759
_diffrn_reflns_point_group_measured_fraction_max 0.714
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.733
_diffrn_reflns_theta_min         2.688
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.1(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    107.00 133.00   0.50    1.60    --  109.26  45.00-180.00   52
  2  ω    135.00 165.00   0.50    1.60    --  109.26  45.00-180.00   60
  3  ω     68.00  93.00   0.50    0.40    --   43.30 174.00  30.00   50
  4  ω    -27.00  35.00   0.50    0.40    --  -43.30  19.00 -90.00  124
  5  ω    -72.00 -43.00   0.50    0.40    --  -43.30  77.00 -30.00   58
  6  ω    -39.00  30.00   0.50    0.40    --  -43.30  77.00 -30.00  138
  7  ω     36.00  62.00   0.50    1.60    --  109.26 -94.00 -30.00   52
  8  ω     49.00 101.00   0.50    1.60    --  109.26 -94.00 -90.00  104
  9  ω     79.00 104.00   0.50    1.60    --  109.26-174.00  22.00   50
 10  ω     70.00  96.00   0.50    1.60    --  109.26-114.00 160.00   52
 11  ω     55.00  82.00   0.50    0.40    --   43.30-114.00 160.00   54
 12  ω     67.00  92.00   0.50    0.40    --   43.30-174.00  22.00   50
 13  ω     76.00 105.00   0.50    1.60    --  109.26 -94.00 -30.00   58
 14  ω     45.00  88.00   0.50    1.60    --  109.26 -77.00 -30.00   86
 15  ω     74.00 100.00   0.50    1.60    --  109.26 -77.00-180.00   52
 16  ω     36.00  67.00   0.50    1.60    --  109.26 -77.00-180.00   62
 17  ω     38.00  64.00   0.50    1.60    --  109.26 -61.00-180.00   52
 18  ω     37.00  65.00   0.50    1.60    --  109.26 -61.00-150.00   56
 19  ω     35.00  71.00   0.50    1.60    --  109.26 -61.00 120.00   72
 20  ω     39.00  70.00   0.50    1.60    --  109.26 -61.00 -30.00   62
 21  ω     97.00 131.00   0.50    1.60    --  109.26 125.00 -60.00   68
 22  ω    149.00 178.00   0.50    1.60    --  109.26 125.00 -60.00   58
 23  ω     65.00 112.00   0.50    1.60    --  109.26 174.00  30.00   94
 24  ω     98.00 128.00   0.50    1.60    --  109.26 125.00 150.00   60
 25  ω    147.00 178.00   0.50    1.60    --  109.26 125.00 150.00   62
 26  ω    113.00 158.00   0.50    1.60    --  109.26 114.00-107.00   90
 27  ω    -67.00 -41.00   0.50    1.60    --  -90.25 114.00-107.00   52
 28  ω   -107.00 -39.00   0.50    0.40    --  -43.30 174.00  30.00  136
 29  ω    -73.00  -7.00   0.50    0.40    --  -43.30 114.00-107.00  132
 30  ω    -39.00 -14.00   0.50    1.60    --  -90.25  45.00-120.00   50
 31  ω    -49.00 -14.00   0.50    1.60    --  -90.25  45.00 -90.00   70
 32  ω    -47.00 -22.00   0.50    1.60    --  -90.25  45.00 -60.00   50
 33  ω    -43.00 -17.00   0.50    1.60    --  -90.25  45.00  60.00   52
 34  ω    -50.00 -18.00   0.50    1.60    --  -90.25  45.00  90.00   64
 35  ω    -42.00 -16.00   0.50    1.60    --  -90.25  45.00 120.00   52
 36  ω   -105.00 -80.00   0.50    1.60    --  -90.25-114.00 160.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0282125000
_diffrn_orient_matrix_UB_12      0.0801467000
_diffrn_orient_matrix_UB_13      -0.0817633000
_diffrn_orient_matrix_UB_21      0.0820150000
_diffrn_orient_matrix_UB_22      -0.0942364000
_diffrn_orient_matrix_UB_23      -0.0416520000
_diffrn_orient_matrix_UB_31      -0.0712913000
_diffrn_orient_matrix_UB_32      -0.1401403000
_diffrn_orient_matrix_UB_33      -0.0188991000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.399
_reflns_Friedel_fraction_full    0.487
_reflns_Friedel_fraction_max     0.439
_reflns_number_gt                5282
_reflns_number_total             5535
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.154
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 
;
 Flack x determined using 1442 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.051(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         5535
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.072
_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)+(0.0678P)²+0.0147P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.0971
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C13(H13), C14(H14), C17(H17), C18(H18),
 C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C30(H30), C31(H31), C32(H32), C33(H33), C37(H37), C38(H38), C45(H45),
 C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C53(H53), C54(H54), C55(H55),
  C56(H56)
;
_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 0.07762(5) 0.18639(12) 0.31558(4) 0.0687(2) Uani 1 1 d . . . . .
C1 C 0.14337(16) 0.2339(3) 0.40288(14) 0.0523(5) Uani 1 1 d . . . . .
C2 C 0.22754(17) 0.3184(3) 0.38573(14) 0.0521(5) Uani 1 1 d . . . . .
C3 C 0.2358(2) 0.3486(5) 0.30033(15) 0.0650(7) Uani 1 1 d . . . . .
H3 H 0.286966 0.405474 0.277642 0.078 Uiso 1 1 calc R U . . .
C4 C 0.1614(2) 0.2854(5) 0.25705(16) 0.0751(10) Uani 1 1 d . . . . .
H4 H 0.155385 0.294098 0.200766 0.090 Uiso 1 1 calc R U . . .
C5 C 0.11270(16) 0.2077(3) 0.48406(15) 0.0501(5) Uani 1 1 d . . . . .
C6 C 0.01864(17) 0.1404(4) 0.50014(18) 0.0598(6) Uani 1 1 d . . . . .
H6 H -0.018182 0.095149 0.457720 0.072 Uiso 1 1 calc R U . . .
C7 C -0.01694(16) 0.1418(4) 0.57539(18) 0.0611(7) Uani 1 1 d . . . . .
H7 H -0.075805 0.090403 0.585308 0.073 Uiso 1 1 calc R U . . .
C8 C 0.03448(16) 0.2211(3) 0.64036(16) 0.0529(6) Uani 1 1 d . . . . .
C9 C 0.12939(15) 0.2853(3) 0.62669(14) 0.0458(5) Uani 1 1 d . . . . .
C10 C 0.17367(15) 0.2611(3) 0.54842(13) 0.0444(5) Uani 1 1 d . . . . .
C11 C 0.27499(15) 0.3035(3) 0.53077(13) 0.0437(5) Uani 1 1 d . . . . .
C12 C 0.29664(16) 0.3504(3) 0.45054(14) 0.0480(5) Uani 1 1 d . . . . .
C13 C 0.38967(17) 0.4188(4) 0.43477(15) 0.0553(6) Uani 1 1 d . . . . .
H13 H 0.401588 0.460705 0.383448 0.066 Uiso 1 1 calc R U . . .
C14 C 0.46072(16) 0.4240(3) 0.49264(15) 0.0528(5) Uani 1 1 d . . . . .
H14 H 0.518769 0.477249 0.481991 0.063 Uiso 1 1 calc R U . . .
C15 C 0.44846(15) 0.3495(3) 0.56963(14) 0.0459(5) Uani 1 1 d . . . . .
C16 C 0.35571(15) 0.2859(3) 0.58800(13) 0.0425(4) Uani 1 1 d . . . . .
C17 C 0.34807(15) 0.1865(3) 0.65941(14) 0.0471(5) Uani 1 1 d . . . . .
H17 H 0.288901 0.136869 0.670155 0.057 Uiso 1 1 calc R U . . .
C18 C 0.42436(16) 0.1633(3) 0.71125(14) 0.0507(5) Uani 1 1 d . . . . .
H18 H 0.416781 0.096778 0.756365 0.061 Uiso 1 1 calc R U . . .
C19 C 0.51642(16) 0.2383(3) 0.69851(15) 0.0496(5) Uani 1 1 d . . . . .
C20 C 0.52938(15) 0.3307(3) 0.62697(14) 0.0484(5) Uani 1 1 d . . . . .
C21 C 0.62240(17) 0.3997(4) 0.61496(17) 0.0589(6) Uani 1 1 d . . . . .
H21 H 0.632693 0.461636 0.568681 0.071 Uiso 1 1 calc R U . . .
C22 C 0.69763(18) 0.3771(5) 0.6701(2) 0.0687(8) Uani 1 1 d . . . . .
H22 H 0.758236 0.422846 0.660529 0.082 Uiso 1 1 calc R U . . .
C23 C 0.68396(19) 0.2865(5) 0.74003(19) 0.0690(8) Uani 1 1 d . . . . .
H23 H 0.735258 0.272592 0.777311 0.083 Uiso 1 1 calc R U . . .
C24 C 0.59510(18) 0.2173(4) 0.75442(17) 0.0606(6) Uani 1 1 d . . . . .
H24 H 0.586614 0.156138 0.801266 0.073 Uiso 1 1 calc R U . . .
C25 C 0.17179(17) 0.3819(3) 0.68950(15) 0.0506(5) Uani 1 1 d . . . . .
H25 H 0.231824 0.430740 0.681193 0.061 Uiso 1 1 calc R U . . .
C26 C 0.1269(2) 0.4053(4) 0.76188(16) 0.0619(6) Uani 1 1 d . . . . .
H26 H 0.156345 0.469791 0.801802 0.074 Uiso 1 1 calc R U . . .
C27 C 0.0364(2) 0.3323(5) 0.77626(17) 0.0674(7) Uani 1 1 d . . . . .
H27 H 0.007430 0.344047 0.826502 0.081 Uiso 1 1 calc R U . . .
C28 C -0.00843(18) 0.2450(4) 0.71675(18) 0.0637(7) Uani 1 1 d . . . . .
H28 H -0.069084 0.199496 0.726298 0.076 Uiso 1 1 calc R U . . .
S2 S 0.15655(4) 0.84641(9) 0.63075(4) 0.05733(17) Uani 1 1 d . . . . .
C29 C 0.12660(15) 0.7528(3) 0.95256(15) 0.0496(5) Uani 1 1 d . . . . .
C30 C 0.08639(16) 0.7063(4) 1.02731(16) 0.0599(7) Uani 1 1 d . . . . .
H30 H 0.022515 0.735036 1.038290 0.072 Uiso 1 1 calc R U . . .
C31 C 0.13896(18) 0.6204(4) 1.08353(16) 0.0607(7) Uani 1 1 d . . . . .
H31 H 0.112366 0.595692 1.133528 0.073 Uiso 1 1 calc R U . . .
C32 C 0.23360(18) 0.5693(4) 1.06574(15) 0.0545(6) Uani 1 1 d . . . . .
H32 H 0.268334 0.504526 1.102511 0.065 Uiso 1 1 calc R U . . .
C33 C 0.27493(15) 0.6150(3) 0.99403(14) 0.0457(5) Uani 1 1 d . . . . .
H33 H 0.337586 0.579410 0.983187 0.055 Uiso 1 1 calc R U . . .
C34 C 0.22616(14) 0.7137(3) 0.93627(13) 0.0424(5) Uani 1 1 d . . . . .
C35 C 0.26689(14) 0.7626(3) 0.85914(13) 0.0413(4) Uani 1 1 d . . . . .
C36 C 0.20084(14) 0.8139(3) 0.79770(13) 0.0440(5) Uani 1 1 d . . . . .
C37 C 0.10281(15) 0.8562(4) 0.81700(15) 0.0530(5) Uani 1 1 d . . . . .
H37 H 0.062155 0.901336 0.777019 0.064 Uiso 1 1 calc R U . . .
C38 C 0.06875(15) 0.8318(4) 0.89178(15) 0.0570(6) Uani 1 1 d . . . . .
H38 H 0.006420 0.867022 0.904007 0.068 Uiso 1 1 calc R U . . .
C39 C 0.23043(16) 0.8096(3) 0.71505(14) 0.0456(5) Uani 1 1 d . . . . .
C40 C 0.32160(16) 0.7541(3) 0.69351(14) 0.0464(5) Uani 1 1 d . . . . .
C41 C 0.39344(15) 0.7249(3) 0.75624(14) 0.0447(5) Uani 1 1 d . . . . .
C42 C 0.37009(14) 0.7445(3) 0.83897(13) 0.0408(4) Uani 1 1 d . . . . .
C43 C 0.44976(15) 0.7531(3) 0.89747(13) 0.0420(4) Uani 1 1 d . . . . .
C44 C 0.54413(14) 0.7019(3) 0.87562(14) 0.0445(5) Uani 1 1 d . . . . .
C45 C 0.56074(15) 0.6643(3) 0.79324(15) 0.0517(5) Uani 1 1 d . . . . .
H45 H 0.621495 0.625787 0.778478 0.062 Uiso 1 1 calc R U . . .
C46 C 0.48986(16) 0.6834(3) 0.73537(15) 0.0515(5) Uani 1 1 d . . . . .
H46 H 0.504743 0.669069 0.680961 0.062 Uiso 1 1 calc R U . . .
C47 C 0.32911(19) 0.7411(4) 0.60722(15) 0.0566(6) Uani 1 1 d . . . . .
H47 H 0.384946 0.705790 0.581579 0.068 Uiso 1 1 calc R U . . .
C48 C 0.2469(2) 0.7852(4) 0.56703(15) 0.0622(7) Uani 1 1 d . . . . .
H48 H 0.239658 0.782728 0.510674 0.075 Uiso 1 1 calc R U . . .
C49 C 0.43936(15) 0.8241(3) 0.97655(14) 0.0451(5) Uani 1 1 d . . . . .
H49 H 0.380384 0.871967 0.989504 0.054 Uiso 1 1 calc R U . . .
C50 C 0.51292(16) 0.8232(3) 1.03275(14) 0.0503(5) Uani 1 1 d . . . . .
H50 H 0.503373 0.870662 1.083249 0.060 Uiso 1 1 calc R U . . .
C51 C 0.60501(16) 0.7509(3) 1.01616(16) 0.0495(5) Uani 1 1 d . . . . .
C52 C 0.62183(15) 0.6932(3) 0.93682(15) 0.0476(5) Uani 1 1 d . . . . .
C53 C 0.71436(16) 0.6267(4) 0.92049(18) 0.0568(6) Uani 1 1 d . . . . .
H53 H 0.726756 0.587865 0.868653 0.068 Uiso 1 1 calc R U . . .
C54 C 0.78577(18) 0.6186(4) 0.9795(2) 0.0678(8) Uani 1 1 d . . . . .
H54 H 0.846208 0.575048 0.967377 0.081 Uiso 1 1 calc R U . . .
C55 C 0.76879(19) 0.6755(4) 1.0583(2) 0.0694(8) Uani 1 1 d . . . . .
H55 H 0.817575 0.668773 1.098374 0.083 Uiso 1 1 calc R U . . .
C56 C 0.67981(19) 0.7412(4) 1.07610(18) 0.0625(6) Uani 1 1 d . . . . .
H56 H 0.668820 0.779674 1.128257 0.075 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 C1 1.723(2) . ?
S1 C4 1.722(4) . ?
C1 C2 1.384(4) . ?
C1 C5 1.425(3) . ?
C2 C3 1.433(3) . ?
C2 C12 1.435(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.337(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.436(3) . ?
C5 C10 1.405(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.341(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.426(4) . ?
C8 C9 1.429(3) . ?
C8 C28 1.414(4) . ?
C9 C10 1.450(3) . ?
C9 C25 1.419(4) . ?
C10 C11 1.469(3) . ?
C11 C12 1.413(3) . ?
C11 C16 1.444(3) . ?
C12 C13 1.425(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.348(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.421(3) . ?
C15 C16 1.416(3) . ?
C15 C20 1.449(3) . ?
C16 C17 1.438(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.349(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.427(3) . ?
C19 C20 1.416(4) . ?
C19 C24 1.413(3) . ?
C20 C21 1.416(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.371(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.388(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.372(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.367(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.405(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.351(5) . ?
C28 H28 0.9300 . ?
S2 C39 1.726(2) . ?
S2 C48 1.718(3) . ?
C29 C30 1.412(4) . ?
C29 C34 1.436(3) . ?
C29 C38 1.420(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.358(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.403(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.373(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.408(3) . ?
C34 C35 1.455(3) . ?
C35 C36 1.407(3) . ?
C35 C42 1.470(3) . ?
C36 C37 1.433(3) . ?
C36 C39 1.428(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.341(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.386(3) . ?
C40 C41 1.431(3) . ?
C40 C47 1.429(3) . ?
C41 C42 1.414(3) . ?
C41 C46 1.417(3) . ?
C42 C43 1.442(3) . ?
C43 C44 1.417(3) . ?
C43 C49 1.436(3) . ?
C44 C45 1.413(3) . ?
C44 C52 1.451(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.354(3) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C47 C48 1.345(4) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C49 C50 1.353(3) . ?
C50 H50 0.9300 . ?
C50 C51 1.430(3) . ?
C51 C52 1.413(4) . ?
C51 C56 1.409(3) . ?
C52 C53 1.415(3) . ?
C53 H53 0.9300 . ?
C53 C54 1.365(4) . ?
C54 H54 0.9300 . ?
C54 C55 1.403(5) . ?
C55 H55 0.9300 . ?
C55 C56 1.374(4) . ?
C56 H56 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 S1 C1 90.83(14) . . ?
C2 C1 S1 111.61(18) . . ?
C2 C1 C5 122.2(2) . . ?
C5 C1 S1 125.84(19) . . ?
C1 C2 C3 111.8(2) . . ?
C1 C2 C12 118.8(2) . . ?
C3 C2 C12 129.1(2) . . ?
C2 C3 H3 123.9 . . ?
C4 C3 C2 112.2(3) . . ?
C4 C3 H3 123.9 . . ?
S1 C4 H4 123.2 . . ?
C3 C4 S1 113.5(2) . . ?
C3 C4 H4 123.2 . . ?
C1 C5 C6 121.2(2) . . ?
C10 C5 C1 118.3(2) . . ?
C10 C5 C6 120.3(2) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.0(3) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.7(2) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C9 119.3(2) . . ?
C28 C8 C7 121.4(2) . . ?
C28 C8 C9 119.2(2) . . ?
C8 C9 C10 119.4(2) . . ?
C25 C9 C8 117.0(2) . . ?
C25 C9 C10 123.4(2) . . ?
C5 C10 C9 117.20(19) . . ?
C5 C10 C11 118.4(2) . . ?
C9 C10 C11 124.1(2) . . ?
C12 C11 C10 118.0(2) . . ?
C12 C11 C16 117.45(19) . . ?
C16 C11 C10 124.3(2) . . ?
C11 C12 C2 119.6(2) . . ?
C11 C12 C13 119.1(2) . . ?
C13 C12 C2 121.2(2) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.4(2) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.1(2) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C20 121.42(19) . . ?
C16 C15 C14 118.4(2) . . ?
C16 C15 C20 120.1(2) . . ?
C15 C16 C11 120.3(2) . . ?
C15 C16 C17 117.9(2) . . ?
C17 C16 C11 121.32(19) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 121.8(2) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 H18 119.2 . . ?
C17 C18 C19 121.5(2) . . ?
C19 C18 H18 119.2 . . ?
C20 C19 C18 118.9(2) . . ?
C24 C19 C18 121.2(2) . . ?
C24 C19 C20 119.8(2) . . ?
C19 C20 C15 119.3(2) . . ?
C21 C20 C15 123.2(2) . . ?
C21 C20 C19 117.6(2) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.4(3) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(2) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.3(3) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 119.8 . . ?
C23 C24 C19 120.4(3) . . ?
C23 C24 H24 119.8 . . ?
C9 C25 H25 119.1 . . ?
C26 C25 C9 121.8(2) . . ?
C26 C25 H25 119.1 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.3(3) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.7(2) . . ?
C28 C27 H27 120.2 . . ?
C8 C28 H28 119.1 . . ?
C27 C28 C8 121.7(2) . . ?
C27 C28 H28 119.1 . . ?
C48 S2 C39 91.10(12) . . ?
C30 C29 C34 119.6(2) . . ?
C30 C29 C38 120.9(2) . . ?
C38 C29 C34 119.4(2) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.4(2) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.6(2) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0(3) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 118.7 . . ?
C32 C33 C34 122.6(2) . . ?
C34 C33 H33 118.7 . . ?
C29 C34 C35 119.2(2) . . ?
C33 C34 C29 116.3(2) . . ?
C33 C34 C35 124.18(18) . . ?
C34 C35 C42 124.09(19) . . ?
C36 C35 C34 117.07(17) . . ?
C36 C35 C42 118.48(19) . . ?
C35 C36 C37 120.5(2) . . ?
C35 C36 C39 118.89(19) . . ?
C39 C36 C37 120.4(2) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 C36 121.0(2) . . ?
C38 C37 H37 119.5 . . ?
C29 C38 H38 119.6 . . ?
C37 C38 C29 120.9(2) . . ?
C37 C38 H38 119.6 . . ?
C36 C39 S2 125.83(17) . . ?
C40 C39 S2 111.72(17) . . ?
C40 C39 C36 122.0(2) . . ?
C39 C40 C41 118.9(2) . . ?
C39 C40 C47 111.4(2) . . ?
C47 C40 C41 129.7(2) . . ?
C42 C41 C40 120.43(19) . . ?
C42 C41 C46 119.6(2) . . ?
C46 C41 C40 119.9(2) . . ?
C41 C42 C35 118.02(19) . . ?
C41 C42 C43 117.53(17) . . ?
C43 C42 C35 124.38(18) . . ?
C44 C43 C42 120.02(19) . . ?
C44 C43 C49 117.5(2) . . ?
C49 C43 C42 122.32(18) . . ?
C43 C44 C52 120.0(2) . . ?
C45 C44 C43 118.5(2) . . ?
C45 C44 C52 121.44(18) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 C44 121.25(19) . . ?
C46 C45 H45 119.4 . . ?
C41 C46 H46 119.4 . . ?
C45 C46 C41 121.2(2) . . ?
C45 C46 H46 119.4 . . ?
C40 C47 H47 123.6 . . ?
C48 C47 C40 112.9(2) . . ?
C48 C47 H47 123.6 . . ?
S2 C48 H48 123.5 . . ?
C47 C48 S2 112.90(19) . . ?
C47 C48 H48 123.5 . . ?
C43 C49 H49 119.1 . . ?
C50 C49 C43 121.9(2) . . ?
C50 C49 H49 119.1 . . ?
C49 C50 H50 119.3 . . ?
C49 C50 C51 121.4(2) . . ?
C51 C50 H50 119.3 . . ?
C52 C51 C50 118.7(2) . . ?
C56 C51 C50 121.6(2) . . ?
C56 C51 C52 119.7(2) . . ?
C51 C52 C44 119.38(19) . . ?
C51 C52 C53 118.2(2) . . ?
C53 C52 C44 122.4(2) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 C52 121.1(3) . . ?
C54 C53 H53 119.4 . . ?
C53 C54 H54 119.7 . . ?
C53 C54 C55 120.6(2) . . ?
C55 C54 H54 119.7 . . ?
C54 C55 H55 120.1 . . ?
C56 C55 C54 119.7(3) . . ?
C56 C55 H55 120.1 . . ?
C51 C56 H56 119.6 . . ?
C55 C56 C51 120.7(3) . . ?
C55 C56 H56 119.6 . . ?

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 2.0(3) . . . . ?
S1 C1 C2 C12 -172.55(19) . . . . ?
S1 C1 C5 C6 -1.8(4) . . . . ?
S1 C1 C5 C10 -176.9(2) . . . . ?
C1 S1 C4 C3 1.0(3) . . . . ?
C1 C2 C3 C4 -1.2(4) . . . . ?
C1 C2 C12 C11 -3.6(4) . . . . ?
C1 C2 C12 C13 172.1(2) . . . . ?
C1 C5 C6 C7 -168.3(3) . . . . ?
C1 C5 C10 C9 159.4(2) . . . . ?
C1 C5 C10 C11 -15.0(3) . . . . ?
C2 C1 C5 C6 171.0(3) . . . . ?
C2 C1 C5 C10 -4.1(4) . . . . ?
C2 C3 C4 S1 -0.1(4) . . . . ?
C2 C12 C13 C14 -168.7(3) . . . . ?
C3 C2 C12 C11 -177.0(3) . . . . ?
C3 C2 C12 C13 -1.3(4) . . . . ?
C4 S1 C1 C2 -1.7(2) . . . . ?
C4 S1 C1 C5 171.8(3) . . . . ?
C5 C1 C2 C3 -171.8(2) . . . . ?
C5 C1 C2 C12 13.7(4) . . . . ?
C5 C6 C7 C8 4.8(4) . . . . ?
C5 C10 C11 C12 24.5(3) . . . . ?
C5 C10 C11 C16 -149.5(2) . . . . ?
C6 C5 C10 C9 -15.7(4) . . . . ?
C6 C5 C10 C11 169.9(2) . . . . ?
C6 C7 C8 C9 -6.4(4) . . . . ?
C6 C7 C8 C28 170.3(3) . . . . ?
C7 C8 C9 C10 -3.2(4) . . . . ?
C7 C8 C9 C25 171.6(2) . . . . ?
C7 C8 C28 C27 -174.1(3) . . . . ?
C8 C9 C10 C5 13.9(3) . . . . ?
C8 C9 C10 C11 -172.1(2) . . . . ?
C8 C9 C25 C26 3.8(4) . . . . ?
C9 C8 C28 C27 2.6(4) . . . . ?
C9 C10 C11 C12 -149.5(2) . . . . ?
C9 C10 C11 C16 36.6(4) . . . . ?
C9 C25 C26 C27 0.3(4) . . . . ?
C10 C5 C6 C7 6.7(4) . . . . ?
C10 C9 C25 C26 178.4(2) . . . . ?
C10 C11 C12 C2 -15.0(3) . . . . ?
C10 C11 C12 C13 169.2(2) . . . . ?
C10 C11 C16 C15 -171.6(2) . . . . ?
C10 C11 C16 C17 16.6(3) . . . . ?
C11 C12 C13 C14 7.0(4) . . . . ?
C11 C16 C17 C18 176.9(2) . . . . ?
C12 C2 C3 C4 172.6(3) . . . . ?
C12 C11 C16 C15 14.4(3) . . . . ?
C12 C11 C16 C17 -157.4(2) . . . . ?
C12 C13 C14 C15 5.3(4) . . . . ?
C13 C14 C15 C16 -7.3(4) . . . . ?
C13 C14 C15 C20 169.6(2) . . . . ?
C14 C15 C16 C11 -2.7(3) . . . . ?
C14 C15 C16 C17 169.4(2) . . . . ?
C14 C15 C20 C19 -172.3(2) . . . . ?
C14 C15 C20 C21 7.2(4) . . . . ?
C15 C16 C17 C18 4.9(4) . . . . ?
C15 C20 C21 C22 -179.0(3) . . . . ?
C16 C11 C12 C2 159.4(2) . . . . ?
C16 C11 C12 C13 -16.5(3) . . . . ?
C16 C15 C20 C19 4.5(3) . . . . ?
C16 C15 C20 C21 -176.0(2) . . . . ?
C16 C17 C18 C19 1.0(4) . . . . ?
C17 C18 C19 C20 -4.1(4) . . . . ?
C17 C18 C19 C24 178.1(2) . . . . ?
C18 C19 C20 C15 1.3(4) . . . . ?
C18 C19 C20 C21 -178.2(2) . . . . ?
C18 C19 C24 C23 178.1(3) . . . . ?
C19 C20 C21 C22 0.5(4) . . . . ?
C20 C15 C16 C11 -179.6(2) . . . . ?
C20 C15 C16 C17 -7.6(3) . . . . ?
C20 C19 C24 C23 0.3(4) . . . . ?
C20 C21 C22 C23 -0.6(5) . . . . ?
C21 C22 C23 C24 0.6(5) . . . . ?
C22 C23 C24 C19 -0.4(5) . . . . ?
C24 C19 C20 C15 179.2(2) . . . . ?
C24 C19 C20 C21 -0.3(4) . . . . ?
C25 C9 C10 C5 -160.6(2) . . . . ?
C25 C9 C10 C11 13.5(4) . . . . ?
C25 C26 C27 C28 -3.1(5) . . . . ?
C26 C27 C28 C8 1.6(5) . . . . ?
C28 C8 C9 C10 -180.0(2) . . . . ?
C28 C8 C9 C25 -5.1(4) . . . . ?
S2 C39 C40 C41 177.12(18) . . . . ?
S2 C39 C40 C47 -0.6(3) . . . . ?
C29 C30 C31 C32 -3.3(5) . . . . ?
C29 C34 C35 C36 -13.6(3) . . . . ?
C29 C34 C35 C42 173.4(2) . . . . ?
C30 C29 C34 C33 6.3(3) . . . . ?
C30 C29 C34 C35 -179.9(2) . . . . ?
C30 C29 C38 C37 -170.9(3) . . . . ?
C30 C31 C32 C33 4.2(4) . . . . ?
C31 C32 C33 C34 0.4(4) . . . . ?
C32 C33 C34 C29 -5.5(3) . . . . ?
C32 C33 C34 C35 -179.0(2) . . . . ?
C33 C34 C35 C36 159.7(2) . . . . ?
C33 C34 C35 C42 -13.2(3) . . . . ?
C34 C29 C30 C31 -2.1(4) . . . . ?
C34 C29 C38 C37 6.4(4) . . . . ?
C34 C35 C36 C37 15.8(3) . . . . ?
C34 C35 C36 C39 -158.7(2) . . . . ?
C34 C35 C42 C41 151.8(2) . . . . ?
C34 C35 C42 C43 -31.4(3) . . . . ?
C35 C36 C37 C38 -7.1(4) . . . . ?
C35 C36 C39 S2 172.64(18) . . . . ?
C35 C36 C39 C40 1.0(4) . . . . ?
C35 C42 C43 C44 167.1(2) . . . . ?
C35 C42 C43 C49 -17.8(4) . . . . ?
C36 C35 C42 C41 -21.1(3) . . . . ?
C36 C35 C42 C43 155.8(2) . . . . ?
C36 C37 C38 C29 -4.5(4) . . . . ?
C36 C39 C40 C41 -10.1(4) . . . . ?
C36 C39 C40 C47 172.2(2) . . . . ?
C37 C36 C39 S2 -1.9(4) . . . . ?
C37 C36 C39 C40 -173.6(2) . . . . ?
C38 C29 C30 C31 175.2(3) . . . . ?
C38 C29 C34 C33 -171.0(2) . . . . ?
C38 C29 C34 C35 2.8(4) . . . . ?
C39 S2 C48 C47 -0.8(3) . . . . ?
C39 C36 C37 C38 167.4(3) . . . . ?
C39 C40 C41 C42 3.2(3) . . . . ?
C39 C40 C41 C46 -173.9(2) . . . . ?
C39 C40 C47 C48 0.0(3) . . . . ?
C40 C41 C42 C35 12.2(3) . . . . ?
C40 C41 C42 C43 -164.9(2) . . . . ?
C40 C41 C46 C45 176.1(2) . . . . ?
C40 C47 C48 S2 0.6(3) . . . . ?
C41 C40 C47 C48 -177.4(3) . . . . ?
C41 C42 C43 C44 -16.0(3) . . . . ?
C41 C42 C43 C49 159.1(2) . . . . ?
C42 C35 C36 C37 -170.8(2) . . . . ?
C42 C35 C36 C39 14.7(3) . . . . ?
C42 C41 C46 C45 -1.0(4) . . . . ?
C42 C43 C44 C45 8.6(3) . . . . ?
C42 C43 C44 C52 -173.0(2) . . . . ?
C42 C43 C49 C50 176.1(2) . . . . ?
C43 C44 C45 C46 3.0(4) . . . . ?
C43 C44 C52 C51 -6.1(3) . . . . ?
C43 C44 C52 C53 173.1(2) . . . . ?
C43 C49 C50 C51 -0.2(4) . . . . ?
C44 C43 C49 C50 -8.7(4) . . . . ?
C44 C45 C46 C41 -6.9(4) . . . . ?
C44 C52 C53 C54 -179.3(3) . . . . ?
C45 C44 C52 C51 172.2(2) . . . . ?
C45 C44 C52 C53 -8.6(4) . . . . ?
C46 C41 C42 C35 -170.8(2) . . . . ?
C46 C41 C42 C43 12.1(3) . . . . ?
C47 C40 C41 C42 -179.6(3) . . . . ?
C47 C40 C41 C46 3.4(4) . . . . ?
C48 S2 C39 C36 -171.6(2) . . . . ?
C48 S2 C39 C40 0.8(2) . . . . ?
C49 C43 C44 C45 -166.7(2) . . . . ?
C49 C43 C44 C52 11.7(3) . . . . ?
C49 C50 C51 C52 6.0(4) . . . . ?
C49 C50 C51 C56 -176.2(2) . . . . ?
C50 C51 C52 C44 -2.8(3) . . . . ?
C50 C51 C52 C53 178.0(2) . . . . ?
C50 C51 C56 C55 -178.1(3) . . . . ?
C51 C52 C53 C54 -0.2(4) . . . . ?
C52 C44 C45 C46 -175.4(2) . . . . ?
C52 C51 C56 C55 -0.3(4) . . . . ?
C52 C53 C54 C55 0.4(5) . . . . ?
C53 C54 C55 C56 -0.6(5) . . . . ?
C54 C55 C56 C51 0.5(5) . . . . ?
C56 C51 C52 C44 179.3(2) . . . . ?
C56 C51 C52 C53 0.1(4) . . . . ?

_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 2.025
_oxdiff_exptl_absorpt_empirical_full_min 0.626
####################################################################### 
# 
# 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_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2479276'
loop_
_audit_author_name
_audit_author_address
'Wang Guangxia'
;Henan University
China
;
_audit_update_record             
;
2025-08-09 deposited with the CCDC.	2026-03-25 downloaded from the CCDC.
;
_audit_creation_date             2023-03-03
_audit_creation_method           
; 
Olex2 1.2 
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) 
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H18 S'
_chemical_formula_sum            'C30 H18 S'
_chemical_formula_weight         410.50
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   6.5519(2)
_cell_length_b                   11.8227(6)
_cell_length_c                   25.9099(13)
_cell_angle_alpha                90
_cell_angle_beta                 97.126(2)
_cell_angle_gamma                90
_cell_volume                     1991.51(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6739
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.284
_cell_measurement_theta_min      2.341
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.957
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_T_max  0.2627
_exptl_absorpt_correction_T_min  0.2308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0957 before and 0.0585 after correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            21631
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.327
_diffrn_reflns_theta_min         2.340
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3659
_reflns_number_total             4944
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4944
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      1.034
_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)+(0.0457P)²+0.4486P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1063
_refine_special_details          ?
_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups 
2.a Aromatic/amide H refined with riding coordinates: 
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), 
 C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), 
  C28(H28), C29(H29), C30(H30) 
;
_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
C1 C 0.6321(2) 0.21920(13) 0.59504(6) 0.0238(3) Uani 1 1 d . . . . .
S1 S 0.35894(6) 0.07650(3) 0.61837(2) 0.02791(11) Uani 1 1 d . . . . .
C2 C 0.4572(2) 0.28515(14) 0.67018(6) 0.0253(3) Uani 1 1 d . . . . .
C3 C 0.7667(2) 0.31665(13) 0.59936(6) 0.0236(3) Uani 1 1 d . . . . .
C4 C 0.7447(2) 0.29352(13) 0.47169(6) 0.0242(3) Uani 1 1 d . . . . .
C5 C 0.4853(2) 0.20553(13) 0.62944(6) 0.0236(3) Uani 1 1 d . . . . .
C6 C 0.9102(2) 0.34114(14) 0.56346(6) 0.0259(3) Uani 1 1 d . . . . .
C7 C 0.7542(2) 0.23504(13) 0.42387(6) 0.0269(3) Uani 1 1 d . . . . .
C8 C 0.9121(2) 0.28179(14) 0.51257(6) 0.0260(3) Uani 1 1 d . . . . .
C9 C 0.7624(2) 0.38765(13) 0.64363(6) 0.0258(3) Uani 1 1 d . . . . .
C10 C 0.6023(2) 0.37334(13) 0.67759(6) 0.0264(3) Uani 1 1 d . . . . .
C11 C 0.2966(2) 0.27646(14) 0.70417(6) 0.0284(4) Uani 1 1 d . . . . .
C12 C 0.6382(2) 0.12308(13) 0.56135(6) 0.0270(3) Uani 1 1 d . . . . .
H12 H 0.729500 0.117206 0.535724 0.032 Uiso 1 1 calc R . . . .
C13 C 0.5709(2) 0.36227(13) 0.47667(6) 0.0263(3) Uani 1 1 d . . . . .
H13 H 0.561710 0.401293 0.508355 0.032 Uiso 1 1 calc R . . . .
C14 C 0.9178(2) 0.47024(14) 0.65396(6) 0.0304(4) Uani 1 1 d . . . . .
H14 H 0.921039 0.515375 0.684389 0.036 Uiso 1 1 calc R . . . .
C15 C 0.5014(2) 0.04210(14) 0.56972(6) 0.0287(3) Uani 1 1 d . . . . .
H15 H 0.485887 -0.026631 0.550645 0.034 Uiso 1 1 calc R . . . .
C16 C 1.0637(2) 0.48694(14) 0.62130(7) 0.0335(4) Uani 1 1 d . . . . .
H16 H 1.170072 0.540853 0.629843 0.040 Uiso 1 1 calc R . . . .
C17 C 0.4162(2) 0.37302(15) 0.43631(7) 0.0326(4) Uani 1 1 d . . . . .
H17 H 0.301913 0.420402 0.440097 0.039 Uiso 1 1 calc R . . . .
C18 C 0.5882(3) 0.24725(14) 0.38342(6) 0.0323(4) Uani 1 1 d . . . . .
H18 H 0.591700 0.207533 0.351666 0.039 Uiso 1 1 calc R . . . .
C19 C 1.0795(2) 0.21819(15) 0.50379(7) 0.0329(4) Uani 1 1 d . . . . .
H19 H 1.193637 0.213611 0.530173 0.040 Uiso 1 1 calc R . . . .
C20 C 0.2983(3) 0.35340(15) 0.74634(6) 0.0337(4) Uani 1 1 d . . . . .
C21 C 0.9272(3) 0.16693(15) 0.41800(7) 0.0348(4) Uani 1 1 d . . . . .
H21 H 0.932125 0.125851 0.386662 0.042 Uiso 1 1 calc R . . . .
C22 C 1.0559(2) 0.42466(14) 0.57547(7) 0.0315(4) Uani 1 1 d . . . . .
H22 H 1.152836 0.439912 0.551963 0.038 Uiso 1 1 calc R . . . .
C23 C 0.1308(2) 0.19873(15) 0.69696(7) 0.0334(4) Uani 1 1 d . . . . .
H23 H 0.119003 0.149615 0.667724 0.040 Uiso 1 1 calc R . . . .
C24 C 0.4245(3) 0.31467(15) 0.38927(7) 0.0342(4) Uani 1 1 d . . . . .
H24 H 0.315831 0.322386 0.361618 0.041 Uiso 1 1 calc R . . . .
C25 C 0.5905(3) 0.45127(16) 0.71945(7) 0.0357(4) Uani 1 1 d . . . . .
H25 H 0.685347 0.512278 0.724009 0.043 Uiso 1 1 calc R . . . .
C26 C 1.0869(3) 0.15972(16) 0.45692(7) 0.0385(4) Uani 1 1 d . . . . .
H26 H 1.203651 0.114938 0.452313 0.046 Uiso 1 1 calc R . . . .
C27 C 0.4480(3) 0.44039(17) 0.75264(7) 0.0393(4) Uani 1 1 d . . . . .
H27 H 0.448254 0.492058 0.780733 0.047 Uiso 1 1 calc R . . . .
C28 C -0.0138(3) 0.19246(17) 0.73121(7) 0.0395(4) Uani 1 1 d . . . . .
H28 H -0.121636 0.138447 0.725684 0.047 Uiso 1 1 calc R . . . .
C29 C -0.0027(3) 0.26493(18) 0.77395(7) 0.0442(5) Uani 1 1 d . . . . .
H29 H -0.100395 0.258939 0.798024 0.053 Uiso 1 1 calc R . . . .
C30 C 0.1487(3) 0.34431(18) 0.78097(7) 0.0431(5) Uani 1 1 d . . . . .
H30 H 0.153945 0.394539 0.809726 0.052 Uiso 1 1 calc R . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C3 1.447(2) . ?
C1 C5 1.399(2) . ?
C1 C12 1.436(2) . ?
S1 C5 1.7424(16) . ?
S1 C15 1.7080(16) . ?
C2 C5 1.443(2) . ?
C2 C10 1.408(2) . ?
C2 C11 1.457(2) . ?
C3 C6 1.432(2) . ?
C3 C9 1.424(2) . ?
C4 C7 1.427(2) . ?
C4 C8 1.434(2) . ?
C4 C13 1.418(2) . ?
C6 C8 1.495(2) . ?
C6 C22 1.382(2) . ?
C7 C18 1.421(2) . ?
C7 C21 1.414(2) . ?
C8 C19 1.372(2) . ?
C9 C10 1.460(2) . ?
C9 C14 1.412(2) . ?
C10 C25 1.433(2) . ?
C11 C20 1.421(2) . ?
C11 C23 1.417(2) . ?
C12 C15 1.347(2) . ?
C13 C17 1.369(2) . ?
C14 C16 1.368(2) . ?
C16 C22 1.393(2) . ?
C17 C24 1.407(2) . ?
C18 C24 1.360(2) . ?
C19 C26 1.403(3) . ?
C20 C27 1.417(3) . ?
C20 C30 1.412(2) . ?
C21 C26 1.363(3) . ?
C23 C28 1.378(2) . ?
C25 C27 1.351(2) . ?
C28 C29 1.395(3) . ?
C29 C30 1.362(3) . ?

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
C5 C1 C3 120.21(14) . . ?
C5 C1 C12 111.63(14) . . ?
C12 C1 C3 127.92(14) . . ?
C15 S1 C5 92.17(8) . . ?
C5 C2 C11 124.27(14) . . ?
C10 C2 C5 115.95(14) . . ?
C10 C2 C11 119.73(14) . . ?
C6 C3 C1 123.63(14) . . ?
C9 C3 C1 117.30(14) . . ?
C9 C3 C6 118.97(14) . . ?
C7 C4 C8 118.88(14) . . ?
C13 C4 C7 118.60(14) . . ?
C13 C4 C8 122.52(14) . . ?
C1 C5 S1 110.26(11) . . ?
C1 C5 C2 123.41(14) . . ?
C2 C5 S1 126.19(12) . . ?
C3 C6 C8 123.79(14) . . ?
C22 C6 C3 119.29(15) . . ?
C22 C6 C8 116.91(14) . . ?
C18 C7 C4 118.65(15) . . ?
C21 C7 C4 119.43(15) . . ?
C21 C7 C18 121.92(15) . . ?
C4 C8 C6 121.12(13) . . ?
C19 C8 C4 118.98(15) . . ?
C19 C8 C6 119.86(14) . . ?
C3 C9 C10 120.30(14) . . ?
C14 C9 C3 118.30(15) . . ?
C14 C9 C10 121.39(14) . . ?
C2 C10 C9 121.80(14) . . ?
C2 C10 C25 118.71(15) . . ?
C25 C10 C9 119.49(15) . . ?
C20 C11 C2 118.82(15) . . ?
C23 C11 C2 124.43(15) . . ?
C23 C11 C20 116.70(15) . . ?
C15 C12 C1 113.29(14) . . ?
C17 C13 C4 120.70(15) . . ?
C16 C14 C9 121.70(16) . . ?
C12 C15 S1 112.64(13) . . ?
C14 C16 C22 119.79(15) . . ?
C13 C17 C24 120.76(16) . . ?
C24 C18 C7 121.28(16) . . ?
C8 C19 C26 121.84(16) . . ?
C27 C20 C11 119.53(15) . . ?
C30 C20 C11 119.99(17) . . ?
C30 C20 C27 120.47(17) . . ?
C26 C21 C7 120.53(16) . . ?
C6 C22 C16 121.39(15) . . ?
C28 C23 C11 121.79(17) . . ?
C18 C24 C17 119.99(15) . . ?
C27 C25 C10 121.81(17) . . ?
C21 C26 C19 120.26(16) . . ?
C25 C27 C20 121.25(16) . . ?
C23 C28 C29 120.41(18) . . ?
C30 C29 C28 119.65(17) . . ?
C29 C30 C20 121.27(18) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2479170'
loop_
_audit_author_name
_audit_author_address
'Wang Guangxia'
;Henan University
China
;
_audit_update_record             
;
2025-08-08 deposited with the CCDC.	2026-03-25 downloaded from the CCDC.
;
_audit_creation_date             2023-10-13
_audit_creation_method           
; 
Olex2 1.2 
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) 
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H36 S3 Si2'
_chemical_formula_sum            'C46 H36 S3 Si2'
_chemical_formula_weight         741.11
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   15.9945(10)
_cell_length_b                   11.1752(7)
_cell_length_c                   21.4452(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3833.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3421
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.825
_cell_measurement_theta_min      2.417
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.961
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_T_max  0.0962
_exptl_absorpt_correction_T_min  0.0595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1526 before and 0.0780 after correction. '
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_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  0.1299
_diffrn_reflns_av_unetI/netI     0.1141
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            34366
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.308
_diffrn_reflns_theta_min         2.223
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.875
_reflns_Friedel_fraction_full    0.947
_reflns_Friedel_fraction_max     0.920
_reflns_number_gt                5472
_reflns_number_total             9150
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1719 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.03(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         9150
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1223
_refine_ls_R_factor_gt           0.0558
_refine_ls_restrained_S_all      1.003
_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)+(0.0236P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.1072
_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: 
 C9(H9), C11(H11), C18(H18), C20(H20), C23(H23), C26(H26), C28(H28), C30(H30), 
 C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), 
  C39(H39), C40(H40) 
2.b Idealised Me refined as rotating group: 
 C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B, 
 H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C) 
;
_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
C1 C 0.8505(3) 0.5051(5) 0.4298(2) 0.0345(12) Uani 1 1 d . . . . .
S1 S 0.86817(8) 0.73536(13) 0.44684(6) 0.0392(3) Uani 1 1 d . . . . .
Si1 Si 1.03426(10) 0.28913(18) 0.35117(8) 0.0521(5) Uani 1 1 d . . . . .
C2 C 0.7050(3) 0.4755(5) 0.4829(2) 0.0321(12) Uani 1 1 d . . . . .
S2 S 0.59577(9) 0.17359(14) 0.43361(7) 0.0441(4) Uani 1 1 d . . . . .
Si2 Si 0.67023(12) 0.14620(18) 0.29802(8) 0.0596(5) Uani 1 1 d . . . . .
C3 C 0.6535(3) 0.5212(5) 0.5308(2) 0.0312(12) Uani 1 1 d . . . . .
S3 S 0.99300(8) 0.55938(14) 0.38076(7) 0.0430(4) Uani 1 1 d . . . . .
C4 C 0.6957(3) 0.8712(5) 0.6052(2) 0.0383(13) Uani 1 1 d . . . . .
C5 C 0.6771(3) 0.6332(5) 0.5599(2) 0.0346(13) Uani 1 1 d . . . . .
C6 C 0.7287(3) 0.7134(5) 0.5280(2) 0.0332(12) Uani 1 1 d . . . . .
C7 C 0.6802(3) 0.3667(5) 0.4537(2) 0.0327(12) Uani 1 1 d . . . . .
C8 C 0.5027(3) 0.5135(5) 0.5742(2) 0.0353(13) Uani 1 1 d . . . . .
C9 C 0.7025(3) 0.3235(5) 0.3934(2) 0.0391(13) Uani 1 1 d . . . . .
H9 H 0.742208 0.363026 0.367707 0.047 Uiso 1 1 calc R . . . .
C10 C 0.9019(3) 0.6005(5) 0.4174(2) 0.0341(13) Uani 1 1 d . . . . .
C11 C 0.7594(3) 0.9290(5) 0.5074(3) 0.0432(14) Uani 1 1 d . . . . .
H11 H 0.780168 0.907780 0.467400 0.052 Uiso 1 1 calc R . . . .
C12 C 0.9644(3) 0.4088(5) 0.3818(2) 0.0401(13) Uani 1 1 d . . . . .
C13 C 0.7801(3) 0.6642(5) 0.4803(2) 0.0351(13) Uani 1 1 d . . . . .
C14 C 0.7766(3) 0.5432(5) 0.4636(2) 0.0312(12) Uani 1 1 d . . . . .
C15 C 0.5782(3) 0.4552(5) 0.5485(2) 0.0327(12) Uani 1 1 d . . . . .
C16 C 0.7304(3) 0.8397(5) 0.5469(2) 0.0356(13) Uani 1 1 d . . . . .
C17 C 0.4492(3) 0.3137(6) 0.6041(2) 0.0391(14) Uani 1 1 d . . . . .
C18 C 0.8877(3) 0.3957(5) 0.4102(2) 0.0392(14) Uani 1 1 d . . . . .
H18 H 0.861888 0.320024 0.416150 0.047 Uiso 1 1 calc R . . . .
C19 C 0.6627(3) 0.2217(5) 0.3753(3) 0.0414(13) Uani 1 1 d . . . . .
C20 C 0.4878(3) 0.6355(5) 0.5644(2) 0.0395(14) Uani 1 1 d . . . . .
H20 H 0.529636 0.683169 0.545138 0.047 Uiso 1 1 calc R . . . .
C21 C 0.6572(3) 0.6605(6) 0.6254(2) 0.0372(13) Uani 1 1 d . . . . .
C22 C 0.6672(3) 0.7790(5) 0.6477(2) 0.0371(13) Uani 1 1 d . . . . .
C23 C 0.6949(4) 0.9936(6) 0.6214(3) 0.0482(15) Uani 1 1 d . . . . .
H23 H 0.671781 1.016985 0.660317 0.058 Uiso 1 1 calc R . . . .
C24 C 0.6202(3) 0.2941(5) 0.4822(2) 0.0350(12) Uani 1 1 d . . . . .
C25 C 0.4396(3) 0.4427(5) 0.6005(2) 0.0374(13) Uani 1 1 d . . . . .
C26 C 0.6394(3) 0.5689(5) 0.6685(2) 0.0394(14) Uani 1 1 d . . . . .
H26 H 0.633911 0.488905 0.654004 0.047 Uiso 1 1 calc R . . . .
C27 C 0.5711(3) 0.3351(5) 0.5335(2) 0.0346(12) Uani 1 1 d . . . . .
C28 C 0.3643(3) 0.4986(6) 0.6192(2) 0.0472(15) Uani 1 1 d . . . . .
H28 H 0.321611 0.452256 0.638347 0.057 Uiso 1 1 calc R . . . .
C29 C 0.5119(3) 0.2598(5) 0.5669(2) 0.0373(13) Uani 1 1 d . . . . .
C30 C 0.7267(4) 1.0799(6) 0.5824(3) 0.0500(16) Uani 1 1 d . . . . .
H30 H 0.726538 1.161399 0.594996 0.060 Uiso 1 1 calc R . . . .
C31 C 0.4132(3) 0.6876(6) 0.5822(2) 0.0470(16) Uani 1 1 d . . . . .
H31 H 0.403885 0.770530 0.575314 0.056 Uiso 1 1 calc R . . . .
C32 C 0.6298(3) 0.5923(6) 0.7309(2) 0.0470(16) Uani 1 1 d . . . . .
H32 H 0.619272 0.528856 0.759368 0.056 Uiso 1 1 calc R . . . .
C33 C 0.3968(4) 0.2406(6) 0.6397(3) 0.0514(17) Uani 1 1 d . . . . .
H33 H 0.354869 0.276088 0.665000 0.062 Uiso 1 1 calc R . . . .
C34 C 0.5184(4) 0.1347(6) 0.5669(3) 0.0488(16) Uani 1 1 d . . . . .
H34 H 0.559855 0.097671 0.541748 0.059 Uiso 1 1 calc R . . . .
C35 C 0.4048(4) 0.1184(7) 0.6387(3) 0.0546(18) Uani 1 1 d . . . . .
H35 H 0.368089 0.070616 0.662971 0.066 Uiso 1 1 calc R . . . .
C36 C 0.7589(4) 1.0483(6) 0.5249(3) 0.0506(15) Uani 1 1 d . . . . .
H36 H 0.780409 1.107796 0.497651 0.061 Uiso 1 1 calc R . . . .
C37 C 0.6536(3) 0.7996(6) 0.7114(3) 0.0516(17) Uani 1 1 d . . . . .
H37 H 0.657028 0.879209 0.726749 0.062 Uiso 1 1 calc R . . . .
C38 C 0.3522(4) 0.6178(7) 0.6101(3) 0.0519(17) Uani 1 1 d . . . . .
H38 H 0.301296 0.653699 0.623104 0.062 Uiso 1 1 calc R . . . .
C39 C 0.6355(4) 0.7089(7) 0.7522(3) 0.0531(18) Uani 1 1 d . . . . .
H39 H 0.626818 0.726123 0.795055 0.064 Uiso 1 1 calc R . . . .
C40 C 0.4659(4) 0.0638(6) 0.6025(3) 0.0556(17) Uani 1 1 d . . . . .
H40 H 0.471597 -0.020865 0.602300 0.067 Uiso 1 1 calc R . . . .
C41 C 0.7176(4) -0.0039(5) 0.3091(3) 0.068(2) Uani 1 1 d . . . . .
H41A H 0.775523 0.004984 0.323180 0.101 Uiso 1 1 calc GR . . . .
H41B H 0.716553 -0.047693 0.269506 0.101 Uiso 1 1 calc GR . . . .
H41C H 0.685617 -0.048385 0.340472 0.101 Uiso 1 1 calc GR . . . .
C42 C 1.1321(4) 0.3593(7) 0.3218(3) 0.075(2) Uani 1 1 d . . . . .
H42A H 1.118441 0.416901 0.288872 0.113 Uiso 1 1 calc GR . . . .
H42B H 1.168977 0.297181 0.304874 0.113 Uiso 1 1 calc GR . . . .
H42C H 1.160435 0.400643 0.356073 0.113 Uiso 1 1 calc GR . . . .
C43 C 1.0543(5) 0.1831(7) 0.4163(3) 0.087(3) Uani 1 1 d . . . . .
H43A H 1.093340 0.219542 0.445985 0.130 Uiso 1 1 calc GR . . . .
H43B H 1.078607 0.109168 0.399726 0.130 Uiso 1 1 calc GR . . . .
H43C H 1.001581 0.164810 0.437512 0.130 Uiso 1 1 calc GR . . . .
C44 C 0.9791(4) 0.2097(7) 0.2872(3) 0.078(2) Uani 1 1 d . . . . .
H44A H 0.930021 0.168444 0.304087 0.116 Uiso 1 1 calc GR . . . .
H44B H 1.016952 0.151049 0.268270 0.116 Uiso 1 1 calc GR . . . .
H44C H 0.961368 0.267611 0.255592 0.116 Uiso 1 1 calc GR . . . .
C45 C 0.7375(6) 0.2425(7) 0.2487(3) 0.087(3) Uani 1 1 d . . . . .
H45A H 0.709274 0.318896 0.241017 0.131 Uiso 1 1 calc GR . . . .
H45B H 0.748246 0.202353 0.208835 0.131 Uiso 1 1 calc GR . . . .
H45C H 0.790702 0.257136 0.270082 0.131 Uiso 1 1 calc GR . . . .
C46 C 0.5626(5) 0.1329(9) 0.2650(4) 0.132(4) Uani 1 1 d . . . . .
H46A H 0.526505 0.091198 0.294806 0.198 Uiso 1 1 calc GR . . . .
H46B H 0.564804 0.087448 0.225893 0.198 Uiso 1 1 calc GR . . . .
H46C H 0.540124 0.212902 0.256813 0.198 Uiso 1 1 calc GR . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C10 1.373(7) . ?
C1 C14 1.451(6) . ?
C1 C18 1.423(7) . ?
S1 C10 1.721(5) . ?
S1 C13 1.769(5) . ?
Si1 C12 1.862(6) . ?
Si1 C42 1.860(6) . ?
Si1 C43 1.859(7) . ?
Si1 C44 1.856(7) . ?
C2 C3 1.412(6) . ?
C2 C7 1.424(7) . ?
C2 C14 1.433(7) . ?
S2 C19 1.732(6) . ?
S2 C24 1.746(5) . ?
Si2 C19 1.863(6) . ?
Si2 C41 1.856(6) . ?
Si2 C45 1.854(8) . ?
Si2 C46 1.867(7) . ?
C3 C5 1.449(7) . ?
C3 C15 1.462(7) . ?
S3 C10 1.717(5) . ?
S3 C12 1.745(6) . ?
C4 C16 1.413(7) . ?
C4 C22 1.449(8) . ?
C4 C23 1.411(8) . ?
C5 C6 1.398(7) . ?
C5 C21 1.472(7) . ?
C6 C13 1.422(7) . ?
C6 C16 1.468(7) . ?
C7 C9 1.425(7) . ?
C7 C24 1.397(7) . ?
C8 C15 1.478(7) . ?
C8 C20 1.400(7) . ?
C8 C25 1.401(7) . ?
C9 C19 1.360(7) . ?
C11 C16 1.390(7) . ?
C11 C36 1.384(8) . ?
C12 C18 1.376(7) . ?
C13 C14 1.400(7) . ?
C15 C27 1.386(7) . ?
C17 C25 1.451(8) . ?
C17 C29 1.415(7) . ?
C17 C33 1.397(8) . ?
C20 C31 1.381(7) . ?
C21 C22 1.416(8) . ?
C21 C26 1.409(7) . ?
C22 C37 1.402(7) . ?
C23 C30 1.373(8) . ?
C24 C27 1.427(7) . ?
C25 C28 1.416(7) . ?
C26 C32 1.373(7) . ?
C27 C29 1.456(7) . ?
C28 C38 1.360(8) . ?
C29 C34 1.402(8) . ?
C30 C36 1.382(8) . ?
C31 C38 1.386(8) . ?
C32 C39 1.384(8) . ?
C33 C35 1.371(8) . ?
C34 C40 1.385(8) . ?
C35 C40 1.388(9) . ?
C37 C39 1.370(8) . ?

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 C1 C14 110.9(5) . . ?
C10 C1 C18 111.0(4) . . ?
C18 C1 C14 137.8(5) . . ?
C10 S1 C13 90.3(3) . . ?
C42 Si1 C12 108.8(3) . . ?
C43 Si1 C12 107.2(3) . . ?
C43 Si1 C42 112.2(4) . . ?
C44 Si1 C12 108.6(3) . . ?
C44 Si1 C42 110.5(3) . . ?
C44 Si1 C43 109.4(4) . . ?
C3 C2 C7 117.8(5) . . ?
C3 C2 C14 119.0(4) . . ?
C7 C2 C14 123.2(4) . . ?
C19 S2 C24 93.0(3) . . ?
C19 Si2 C46 108.3(3) . . ?
C41 Si2 C19 108.8(3) . . ?
C41 Si2 C46 110.6(4) . . ?
C45 Si2 C19 106.4(3) . . ?
C45 Si2 C41 111.2(3) . . ?
C45 Si2 C46 111.4(4) . . ?
C2 C3 C5 118.3(4) . . ?
C2 C3 C15 119.2(4) . . ?
C5 C3 C15 122.5(4) . . ?
C10 S3 C12 91.7(3) . . ?
C16 C4 C22 120.1(5) . . ?
C23 C4 C16 117.6(5) . . ?
C23 C4 C22 122.2(5) . . ?
C3 C5 C21 122.3(5) . . ?
C6 C5 C3 119.7(4) . . ?
C6 C5 C21 117.5(5) . . ?
C5 C6 C13 116.4(5) . . ?
C5 C6 C16 119.4(5) . . ?
C13 C6 C16 124.1(5) . . ?
C2 C7 C9 128.2(5) . . ?
C24 C7 C2 119.7(4) . . ?
C24 C7 C9 111.8(5) . . ?
C20 C8 C15 120.8(5) . . ?
C20 C8 C25 119.2(5) . . ?
C25 C8 C15 119.3(5) . . ?
C19 C9 C7 115.2(5) . . ?
C1 C10 S1 114.9(4) . . ?
C1 C10 S3 112.9(4) . . ?
S3 C10 S1 132.0(3) . . ?
C36 C11 C16 121.6(5) . . ?
S3 C12 Si1 122.1(3) . . ?
C18 C12 Si1 127.9(5) . . ?
C18 C12 S3 110.0(4) . . ?
C6 C13 S1 125.3(4) . . ?
C14 C13 S1 111.3(4) . . ?
C14 C13 C6 122.3(5) . . ?
C2 C14 C1 129.8(5) . . ?
C13 C14 C1 112.3(5) . . ?
C13 C14 C2 118.0(4) . . ?
C3 C15 C8 123.2(5) . . ?
C27 C15 C3 119.7(4) . . ?
C27 C15 C8 116.5(5) . . ?
C4 C16 C6 118.6(5) . . ?
C11 C16 C4 119.4(5) . . ?
C11 C16 C6 121.9(5) . . ?
C29 C17 C25 117.8(5) . . ?
C33 C17 C25 123.2(5) . . ?
C33 C17 C29 118.9(6) . . ?
C12 C18 C1 114.4(5) . . ?
S2 C19 Si2 122.8(3) . . ?
C9 C19 S2 110.0(4) . . ?
C9 C19 Si2 127.1(4) . . ?
C31 C20 C8 121.1(6) . . ?
C22 C21 C5 119.4(5) . . ?
C26 C21 C5 121.2(5) . . ?
C26 C21 C22 118.8(5) . . ?
C21 C22 C4 119.3(5) . . ?
C37 C22 C4 122.9(5) . . ?
C37 C22 C21 117.7(5) . . ?
C30 C23 C4 121.8(6) . . ?
C7 C24 S2 109.9(4) . . ?
C7 C24 C27 121.9(5) . . ?
C27 C24 S2 125.7(4) . . ?
C8 C25 C17 120.5(5) . . ?
C8 C25 C28 118.6(6) . . ?
C28 C25 C17 120.8(5) . . ?
C32 C26 C21 121.6(6) . . ?
C15 C27 C24 116.5(5) . . ?
C15 C27 C29 119.9(5) . . ?
C24 C27 C29 123.5(5) . . ?
C38 C28 C25 120.8(6) . . ?
C17 C29 C27 119.5(5) . . ?
C34 C29 C17 118.5(5) . . ?
C34 C29 C27 121.8(5) . . ?
C23 C30 C36 120.1(6) . . ?
C20 C31 C38 119.3(6) . . ?
C26 C32 C39 119.5(6) . . ?
C35 C33 C17 121.2(6) . . ?
C40 C34 C29 121.7(6) . . ?
C33 C35 C40 120.8(6) . . ?
C30 C36 C11 119.3(6) . . ?
C39 C37 C22 122.2(6) . . ?
C28 C38 C31 120.9(6) . . ?
C37 C39 C32 120.1(5) . . ?
C34 C40 C35 118.8(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
