# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1902101'
loop_
_audit_author_name
_audit_author_address
'Shijie Zhen' 'South China University of Technology'
_audit_update_record             
;
2019-03-09 deposited with the CCDC.	2020-12-23 downloaded from the CCDC.
;
_audit_creation_date             2019-01-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H12 S2'
_chemical_formula_sum            'C18 H12 S2'
_chemical_formula_weight         292.40
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           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                   8.6466(3)
_cell_length_b                   7.0684(3)
_cell_length_c                   11.6275(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.936(4)
_cell_angle_gamma                90
_cell_volume                     708.01(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1975
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.3100
_cell_measurement_theta_min      5.1670
_shelx_estimated_absorpt_T_max   0.828
_shelx_estimated_absorpt_T_min   0.736
_exptl_absorpt_coefficient_mu    3.267
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2821
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.053
_diffrn_reflns_theta_max         67.053
_diffrn_reflns_theta_min         5.134
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -46.00  13.00   0.50    0.50    --    0.00 -57.00  30.00  118
  2  ω    -83.00 -52.00   0.50    0.50    --    0.00 -57.00  30.00   62
  3  ω     -9.00  17.00   0.50    0.50    --    5.00  38.00  60.00   52
  4  ω     39.00  92.00   0.50    0.50    --    5.00  38.00  60.00  106
  5  ω   -188.00-112.00   0.50    0.50    --  -98.80 -19.00-180.00  152
  6  ω    -66.00 -27.00   0.50    0.50    --  -98.80  72.00 -30.00   78
  7  ω   -104.00 -72.00   0.50    0.50    --  -98.80  72.00 -30.00   64
  8  ω   -112.00 -33.00   0.50    0.50    --  -98.80  72.00  60.00  158
  9  ω    -76.00 -50.00   0.50    0.50    --  -98.80  72.00 150.00   52
 10  ω    -73.00 -48.00   0.50    0.50    --  -98.80  72.00 -90.00   50
 11  ω   -174.00-109.00   0.50    0.50    --  -98.80 -57.00 -60.00  130
 12  ω   -106.00 -80.00   0.50    0.50    --  -98.80  72.00 120.00   52
 13  ω    -65.00  -9.00   0.50    0.50    --  -98.80  72.00 120.00  112
 14  ω   -105.00 -57.00   0.50    0.50    --  -98.80  72.00   0.00   96
 15  ω   -187.00 -91.00   0.50    0.50    --  -98.80 -72.00  90.00  192
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0641716000
_diffrn_orient_matrix_UB_12      -0.2031325000
_diffrn_orient_matrix_UB_13      0.0109158000
_diffrn_orient_matrix_UB_21      0.1663850000
_diffrn_orient_matrix_UB_22      0.0769061000
_diffrn_orient_matrix_UB_23      -0.0012398000
_diffrn_orient_matrix_UB_31      0.0116882000
_diffrn_orient_matrix_UB_32      0.0174139000
_diffrn_orient_matrix_UB_33      0.1326510000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1098
_reflns_number_total             1226
_reflns_odcompleteness_completeness 95.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1226
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0544
_refine_ls_restrained_S_all      1.118
_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)+(0.0496P)²+1.2461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1411
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1A) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C1) \\sim Ueq, Uanis(C1A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C0) \\sim Ueq, Uanis(C008) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C1A) = Uanis(C1)
Uanis(S001) = Uanis(S0)
Uanis(C00B) = Uanis(C00A)
Uanis(C009) = Uanis(C2)
Uanis(C0) = Uanis(C008)
3. Others
 Sof(S0)=Sof(C1A)=Sof(H1A)=Sof(C0)=Sof(C2)=Sof(H2)=Sof(C00B)=Sof(H00B)=1-FVAR(1)
 Sof(S001)=Sof(C1)=Sof(H1)=Sof(C008)=Sof(C009)=Sof(H009)=Sof(C00A)=Sof(H00A)=
 FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C005(H005), C006(H006), C007(H007), C009(H009), C00A(H00A), C1A(H1A),
 C2(H2), C00B(H00B)
;
_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
S001 S 0.07679(17) 0.2227(2) 0.58967(13) 0.0312(4) Uani 0.669(3) 1 d . . P A 1
C1 C 0.3078(9) 0.1868(11) 0.7455(7) 0.046(3) Uani 0.669(3) 1 d . U P A 1
H1 H 0.407992 0.186473 0.781790 0.056 Uiso 0.669(3) 1 calc R . P A 1
C003 C 0.3292(3) 0.4590(4) 0.5868(2) 0.0245(6) Uani 1 1 d . . . . .
C004 C 0.4680(3) 0.4249(4) 0.5311(2) 0.0236(6) Uani 1 1 d . . . . .
C005 C 0.2634(3) 0.6354(4) 0.5824(3) 0.0286(6) Uani 1 1 d . . . . .
H005 H 0.174692 0.657291 0.620391 0.034 Uiso 1 1 calc R . . . .
C006 C 0.4581(3) 0.7542(4) 0.4655(2) 0.0268(6) Uani 1 1 d . . . . .
H006 H 0.498902 0.852772 0.424536 0.032 Uiso 1 1 calc R . . . .
C007 C 0.3275(3) 0.7839(4) 0.5217(3) 0.0297(7) Uani 1 1 d . . . . .
H007 H 0.281010 0.902631 0.519701 0.036 Uiso 1 1 calc R . . . .
C008 C 0.2559(14) 0.3017(18) 0.6495(10) 0.0246(9) Uani 0.669(3) 1 d . U P A 1
C009 C 0.0619(13) 0.0618(11) 0.7003(8) 0.0268(17) Uani 0.669(3) 1 d . . P A 1
H009 H -0.021658 -0.020669 0.701896 0.032 Uiso 0.669(3) 1 calc R . P A 1
C00A C 0.1741(8) 0.0642(17) 0.7800(10) 0.035(2) Uani 0.669(3) 1 d . . P A 1
H00A H 0.173938 -0.000308 0.849691 0.042 Uiso 0.669(3) 1 calc R . P A 1
S0 S 0.3237(3) 0.2207(5) 0.7703(3) 0.0312(4) Uani 0.331(3) 1 d . . P A 2
C1A C 0.104(2) 0.227(3) 0.6169(16) 0.046(3) Uani 0.331(3) 1 d . U P A 2
H1A H 0.035656 0.267045 0.555714 0.056 Uiso 0.331(3) 1 calc R . P A 2
C0 C 0.246(3) 0.309(4) 0.640(2) 0.0246(9) Uani 0.331(3) 1 d . U P A 2
C2 C 0.203(2) 0.070(4) 0.769(2) 0.0268(17) Uani 0.331(3) 1 d . . P A 2
H2 H 0.211718 -0.031639 0.820406 0.032 Uiso 0.331(3) 1 calc R . P A 2
C00B C 0.068(3) 0.091(3) 0.683(2) 0.035(2) Uani 0.331(3) 1 d . . P A 2
H00B H -0.022798 0.020209 0.678114 0.042 Uiso 0.331(3) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 C008 1.735(12) . ?
S001 C009 1.730(6) . ?
C1 C008 1.422(14) . ?
C1 C00A 1.526(12) . ?
C003 C004 1.433(4) . ?
C003 C005 1.369(4) . ?
C003 C008 1.500(13) . ?
C003 C0 1.45(3) . ?
C004 C004 1.422(5) 3_666 ?
C004 C006 1.417(4) 3_666 ?
C005 C007 1.405(4) . ?
C006 C007 1.369(4) . ?
C009 C00A 1.283(13) . ?
S0 C0 1.72(2) . ?
S0 C2 1.49(2) . ?
C1A C0 1.37(3) . ?
C1A C00B 1.29(3) . ?
C2 C00B 1.47(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
C009 S001 C008 92.0(5) . . ?
C008 C1 C00A 109.6(8) . . ?
C004 C003 C008 120.0(5) . . ?
C004 C003 C0 122.4(10) . . ?
C005 C003 C004 119.9(2) . . ?
C005 C003 C008 120.1(5) . . ?
C005 C003 C0 117.5(10) . . ?
C004 C004 C003 118.8(3) 3_666 . ?
C006 C004 C003 122.0(2) 3_666 . ?
C006 C004 C004 119.2(3) 3_666 3_666 ?
C003 C005 C007 121.2(2) . . ?
C007 C006 C004 120.8(3) . 3_666 ?
C006 C007 C005 120.2(3) . . ?
C1 C008 S001 110.0(8) . . ?
C1 C008 C003 133.4(9) . . ?
C003 C008 S001 116.4(7) . . ?
C00A C009 S001 115.4(5) . . ?
C009 C00A C1 111.1(7) . . ?
C2 S0 C0 91.9(14) . . ?
C00B C1A C0 117(2) . . ?
C003 C0 S0 118.1(16) . . ?
C1A C0 C003 134.5(19) . . ?
C1A C0 S0 107.0(18) . . ?
C00B C2 S0 116.4(16) . . ?
C1A C00B C2 105.4(17) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.291
_oxdiff_exptl_absorpt_empirical_full_min 0.723
####################################################################### 
# 
# 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_zsj_05
_database_code_depnum_ccdc_archive 'CCDC 1902107'
loop_
_audit_author_name
_audit_author_address
'Shijie Zhen' 'South China University of Technology'
_audit_update_record             
;
2019-03-09 deposited with the CCDC.	2020-12-23 downloaded from the CCDC.
;
_audit_creation_date             2019-01-12
_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         'C22 H16 O4 S2'
_chemical_formula_sum            'C22 H16 O4 S2'
_chemical_formula_weight         408.47
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           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                   8.19110(10)
_cell_length_b                   15.51400(10)
_cell_length_c                   14.1816(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1802.15(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32875
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.5570
_cell_measurement_theta_min      5.7290
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.917
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            48774
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.777
_diffrn_reflns_theta_min         2.848
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     45.00  71.00   0.50    0.86    --    5.00  72.00  60.00   52
  2  ω     60.00  86.00   0.50    0.86    --    5.00  38.00-150.00   52
  3  ω    -10.00  18.00   0.50    0.86    --    5.00 -38.00   0.00   56
  4  ω     -4.00  29.00   0.50    0.86    --    5.00  48.00  54.76   66
  5  ω    -45.00  18.00   0.50    0.86    --    5.00 -38.00 -90.00  126
  6  ω     -8.00  18.00   0.50    0.86    --    5.00 -33.00 101.16   52
  7  ω     28.00  54.00   0.50    0.86    --    5.00  72.00  30.00   52
  8  ω    -83.00 -52.00   0.50    0.86    --    5.00 -38.00   0.00   62
  9  ω     28.00  54.00   0.50    0.86    --    5.00  19.00  60.00   52
 10  ω    -33.00  18.00   0.50    0.86    --    5.00 -38.00-150.00  102
 11  ω     22.00  48.00   0.50    0.86    --    5.00  38.00-150.00   52
 12  ω     38.00  65.00   0.50    0.86    --    5.00  48.00  54.76   54
 13  ω    -81.00 -56.00   0.50    0.86    --    5.00 -57.00-150.00   50
 14  ω     62.00  94.00   0.50    0.86    --    5.00  38.00-120.00   64
 15  ω     -9.00  50.00   0.50    0.86    --    5.00  38.00-120.00  118
 16  ω     -2.00  26.00   0.50    0.86    --    5.00  72.00  90.00   56
 17  ω     -5.00  21.00   0.50    0.86    --    5.00  57.00  60.00   52
 18  ω    -20.00  16.00   0.50    0.86    --    5.00 -38.00 -30.00   72
 19  ω     -8.00  23.00   0.50    0.86    --    5.00  72.00  30.00   62
 20  ω     69.00  94.00   0.50    0.86    --    5.00  19.00  60.00   50
 21  ω    -13.00  18.00   0.50    0.86    --    5.00 -28.00 139.96   62
 22  ω    -73.00 -45.00   0.50    0.86    --    5.00 -38.00-150.00   56
 23  ω     -8.00  76.00   0.50    0.86    --    5.00  47.00 140.40  168
 24  ω     -9.00  16.00   0.50    0.86    --    5.00  19.00  60.00   50
 25  ω     35.00  79.00   0.50    0.86    --    5.00  57.00 -90.00   88
 26  ω     28.00  60.00   0.50    0.86    --    5.00  72.00 -90.00   64
 27  ω    -84.00 -58.00   0.50    0.86    --    5.00 -38.00 -30.00   52
 28  ω     35.00  60.00   0.50    0.86    --    5.00  57.00  60.00   50
 29  ω     -9.00  31.00   0.50    0.86    --    5.00  57.00 -90.00   80
 30  ω   -113.00 -87.00   0.50    0.86    --  -98.80 -65.00   2.06   52
 31  ω   -112.00 -86.00   0.50    0.86    --  -98.80 -64.00 -81.53   52
 32  ω   -110.00 -85.00   0.50    0.86    --  -98.80 -60.00 119.07   50
 33  ω   -111.00 -85.00   0.50    0.86    --  -98.80 -64.00-155.85   52
 34  ω   -110.00 -85.00   0.50    0.86    --  -98.80 -64.00-123.75   50
 35  ω   -110.00 -85.00   0.50    0.86    --  -98.80 -66.00-132.95   50
 36  ω   -111.00 -85.00   0.50    0.86    --  -98.80 -39.00  38.56   52
 37  ω   -111.00 -85.00   0.50    0.86    --  -98.80 -63.00-108.41   52
 38  ω   -113.00 -87.00   0.50    0.86    --  -98.80 -61.00 167.49   52
 39  ω   -111.00 -85.00   0.50    0.86    --  -98.80 -57.00  35.76   52
 40  ω   -111.00 -85.00   0.50    0.86    --  -98.80 -61.00-170.22   52
 41  ω   -110.00 -85.00   0.50    0.86    --  -98.80 -61.00 149.05   50
 42  ω   -110.00 -85.00   0.50    0.86    --  -98.80 -53.00  94.39   50
 43  ω   -143.00-117.00   0.50    0.86    --  -98.80 -39.00  38.56   52
 44  ω   -110.00 -85.00   0.50    0.86    --  -98.80 -56.00 167.57   50
 45  ω   -111.00 -85.00   0.50    0.86    --  -98.80 -40.00 113.05   52
 46  ω   -110.00 -85.00   0.50    0.86    --  -98.80 -59.00 125.13   50
 47  ω   -143.00-117.00   0.50    0.86    --  -98.80 -40.00 113.05   52
 48  ω   -180.00 -85.00   0.50    0.86    --  -98.80 -40.00-123.62  190
 49  ω   -181.00-151.00   0.50    0.86    --  -98.80 -55.00 -21.54   60
 50  ω   -111.00 -85.00   0.50    0.86    --  -98.80 -55.00 -21.54   52
 51  ω   -110.00 -85.00   0.50    0.86    --  -98.80 -57.00-107.91   50
 52  ω   -111.00 -85.00   0.50    0.86    --  -98.80 -59.00  87.55   52
 53  ω   -111.00 -85.00   0.50    0.86    --  -98.80 -45.00 -23.98   52
 54  ω   -113.00 -87.00   0.50    0.86    --  -98.80 -57.00 -30.00   52
 55  ω   -116.00 -85.00   0.50    0.86    --  -98.80 -46.00 -69.52   62
 56  ω   -112.00 -11.00   0.50    0.86    --  -98.80  72.00-120.00  202
 57  ω   -100.00  -9.00   0.50    0.86    --  -98.80  72.00 120.00  182
 58  ω   -112.00 -86.00   0.50    0.86    --  -98.80 -53.00 -30.62   52
 59  ω   -111.00 -85.00   0.50    0.86    --  -98.80 -58.00  24.58   52
 60  ω   -179.00 -85.00   0.50    0.86    --  -98.80 -57.00  30.00  188
 61  ω   -121.00 -85.00   0.50    0.86    --  -98.80 -34.00  78.69   72
 62  ω   -110.00 -85.00   0.50    0.86    --  -98.80 -44.00-161.31   50
 63  ω   -111.00 -86.00   0.50    0.86    --  -98.80 -58.00   5.74   50
 64  ω   -111.00 -86.00   0.50    0.86    --  -98.80 -58.00-156.47   50
 65  ω   -110.00 -85.00   0.50    0.86    --  -98.80 -72.00 -60.00   50
 66  ω   -122.00 -85.00   0.50    0.86    --  -98.80 -38.00   0.00   74
 67  ω   -110.00 -85.00   0.50    0.86    --  -98.80 -58.00 -71.58   50
 68  ω    -56.00 -30.00   0.50    0.86    --  -98.80  72.00  30.00   52
 69  ω   -109.00 -73.00   0.50    0.86    --  -98.80  72.00  30.00   72
 70  ω   -110.00 -85.00   0.50    0.86    --  -98.80 -57.00-112.88   50
 71  ω   -110.00 -85.00   0.50    0.86    --  -98.80 -56.00 118.35   50
 72  ω   -110.00 -85.00   0.50    0.86    --  -98.80 -58.00 177.54   50
 73  ω   -111.00 -85.00   0.50    0.86    --  -98.80 -59.00 -36.90   52
 74  ω   -112.00  -9.00   0.50    0.86    --  -98.80  72.00 -90.00  206
 75  ω   -110.00 -85.00   0.50    0.86    --  -98.80 -57.00 -85.47   50
 76  ω   -111.00 -86.00   0.50    0.86    --  -98.80 -58.00-128.92   50
 77  ω   -110.00 -85.00   0.50    0.86    --  -98.80 -61.00 -96.02   50
 78  ω   -109.00  -9.00   0.50    0.86    --  -98.80  72.00-180.00  200
 79  ω   -113.00 -87.00   0.50    0.86    --  -98.80 -51.00  62.04   52
 80  ω   -110.00 -85.00   0.50    0.86    --  -98.80 -57.00-180.00   50
 81  ω   -120.00 -88.00   0.50    0.86    --  -98.80 -38.00-180.00   64
 82  ω   -110.00 -85.00   0.50    0.86    --  -98.80 -38.00 -90.00   50
 83  ω   -113.00 -16.00   0.50    0.86    --  -98.80  72.00  90.00  194
 84  ω   -110.00 -85.00   0.50    0.86    --  -98.80 -57.00 150.00   50
 85  ω   -110.00 -85.00   0.50    0.86    --  -98.80 -56.00-153.53   50
 86  ω   -112.00 -86.00   0.50    0.86    --  -98.80 -32.00 136.06   52
 87  ω   -115.00 -87.00   0.50    0.86    --  -98.80 -30.00 149.95   56
 88  ω   -110.00 -85.00   0.50    0.86    --  -98.80 -51.00  36.69   50
 89  ω   -158.00 -85.00   0.50    0.86    --  -98.80 -35.00 -13.18  146
 90  ω   -112.00 -87.00   0.50    0.86    --  -98.80 -32.00 161.25   50
 91  ω   -136.00 -85.00   0.50    0.86    --  -98.80 -35.00 -98.89  102
 92  ω   -110.00 -85.00   0.50    0.86    --  -98.80 -57.00 105.34   50
 93  ω   -110.00 -85.00   0.50    0.86    --  -98.80 -49.00  65.52   50
 94  ω   -112.00 -87.00   0.50    0.86    --  -98.80 -61.00 -56.52   50
 95  ω   -171.00-139.00   0.50    0.86    --  -98.80 -56.00 118.35   64
 96  ω   -110.00 -85.00   0.50    0.86    --  -98.80 -38.00  60.00   50
 97  ω   -142.00 -85.00   0.50    0.86    --  -98.80 -38.00  30.00  114
 98  ω    -55.00 -18.00   0.50    0.86    --  -98.80  72.00 -30.00   74
 99  ω    -99.00 -58.00   0.50    0.86    --  -98.80  72.00 -30.00   82
100  ω   -110.00 -85.00   0.50    0.86    --  -98.80 -56.00  70.87   50
101  ω    -89.00 -55.00   0.50    0.86    --  -98.80  72.00-150.00   68
102  ω   -110.00 -85.00   0.50    0.86    --  -98.80 -54.00  11.26   50
103  ω   -110.00 -85.00   0.50    0.86    --  -98.80 -55.00  -4.69   50
104  ω   -111.00 -86.00   0.50    0.86    --  -98.80 -38.00-120.00   50
105  ω   -187.00-123.00   0.50    0.86    --  -98.80 -72.00-180.00  128
106  ω   -110.00 -85.00   0.50    0.86    --  -98.80 -72.00-180.00   50
107  ω   -110.00 -85.00   0.50    0.86    --  -98.80 -72.00 150.00   50
108  ω   -164.00 -86.00   0.50    0.86    --  -98.80 -32.00-169.05  156
109  ω   -110.00 -85.00   0.50    0.86    --  -98.80 -34.00-149.83   50
110  ω   -118.00 -85.00   0.50    0.86    --  -98.80 -34.00 124.75   66
111  ω   -144.00 -85.00   0.50    0.86    --  -98.80 -35.00 -47.45  118
112  ω   -176.00-150.00   0.50    0.86    --  -98.80 -37.00  72.30   52
113  ω   -114.00 -89.00   0.50    0.86    --  -98.80 -37.00  72.30   50
114  ω   -110.00 -85.00   0.50    0.86    --  -98.80 -48.00 -52.80   50
115  ω   -110.00 -85.00   0.50    0.86    --  -98.80 -45.00 115.35   50
116  ω   -110.00 -85.00   0.50    0.86    --  -98.80 -43.00-146.66   50
117  ω   -110.00 -16.00   0.50    0.86    --  -98.80  57.00  90.00  188
118  ω   -110.00 -85.00   0.50    0.86    --  -98.80 -48.00 -60.36   50
119  ω   -110.00 -85.00   0.50    0.86    --  -98.80 -63.00  61.89   50
120  ω   -110.00 -85.00   0.50    0.86    --  -98.80 -46.00  -6.07   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0895245000
_diffrn_orient_matrix_UB_12      -0.0809683000
_diffrn_orient_matrix_UB_13      0.0032280000
_diffrn_orient_matrix_UB_21      -0.0420561000
_diffrn_orient_matrix_UB_22      -0.1634835000
_diffrn_orient_matrix_UB_23      0.0274660000
_diffrn_orient_matrix_UB_31      -0.0083390000
_diffrn_orient_matrix_UB_32      -0.0452630000
_diffrn_orient_matrix_UB_33      -0.1051638000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.794
_reflns_Friedel_fraction_full    0.876
_reflns_Friedel_fraction_max     0.863
_reflns_number_gt                3365
_reflns_number_total             3392
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 
;
 Flack x determined using 1460 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3392
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0223
_refine_ls_restrained_S_all      1.030
_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)+(0.0380P)²+0.3437P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0588
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00E(H00A,H00B), C00F(H00C,H00E), C00O(H00F,H00G), C00P(H00I,H00K)
2.b Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00H(H00H), C00J(H00J), C00M(H00M), C00N(H00N), C00Q(H00Q),
 C00R(H00R), C00S(H00S)
;
_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
S01 S 0.49021(5) 0.89039(3) 0.41149(4) 0.02420(12) Uani 1 1 d . . . . .
S02 S 0.26238(6) 0.71986(3) 0.67617(4) 0.02738(13) Uani 1 1 d . . . . .
O003 O 0.68179(17) 0.81396(9) 0.60372(11) 0.0264(3) Uani 1 1 d . . . . .
O004 O 0.16356(17) 0.71403(8) 0.44914(12) 0.0261(3) Uani 1 1 d . . . . .
O005 O 0.48819(19) 0.93626(10) 0.71209(12) 0.0309(4) Uani 1 1 d . . . . .
O006 O 0.02479(17) 0.88609(9) 0.45674(13) 0.0297(4) Uani 1 1 d . . . . .
C007 C 0.5268(2) 0.71079(12) 0.40635(18) 0.0242(4) Uani 1 1 d . . . . .
C008 C 0.4203(2) 0.78589(11) 0.42619(17) 0.0212(4) Uani 1 1 d . . . . .
C009 C 0.5272(2) 0.79590(13) 0.63525(16) 0.0229(4) Uani 1 1 d . . . . .
C00A C 0.1879(2) 0.87172(12) 0.44427(15) 0.0229(4) Uani 1 1 d . . . . .
C00B C 0.2559(2) 0.78707(11) 0.44202(15) 0.0203(4) Uani 1 1 d . . . . .
C00C C 0.4329(2) 0.85566(12) 0.68876(16) 0.0245(4) Uani 1 1 d . . . . .
C00D C 0.3006(2) 0.93448(12) 0.42964(17) 0.0261(4) Uani 1 1 d . . . . .
H00D H 0.278136 0.993248 0.429475 0.031 Uiso 1 1 calc R . . . .
C00E C -0.0043(2) 0.73140(15) 0.4753(2) 0.0297(5) Uani 1 1 d . . . . .
H00A H -0.011259 0.738555 0.543168 0.036 Uiso 1 1 calc R . . . .
H00B H -0.071920 0.682609 0.457894 0.036 Uiso 1 1 calc R . . . .
C00F C 0.7475(3) 0.89038(14) 0.64791(19) 0.0333(5) Uani 1 1 d . . . . .
H00C H 0.841319 0.910189 0.612230 0.040 Uiso 1 1 calc R . . . .
H00E H 0.784310 0.876124 0.711020 0.040 Uiso 1 1 calc R . . . .
C00G C 0.6314(2) 0.56538(13) 0.43622(19) 0.0337(5) Uani 1 1 d . . . . .
C00H C 0.5924(3) 0.70607(15) 0.31685(18) 0.0321(5) Uani 1 1 d . . . . .
H00H H 0.577742 0.752157 0.275776 0.039 Uiso 1 1 calc R . . . .
C00I C 0.5529(2) 0.64133(12) 0.47211(17) 0.0247(4) Uani 1 1 d . . . . .
C00J C 0.2859(3) 0.82340(13) 0.71576(17) 0.0277(4) Uani 1 1 d . . . . .
H00J H 0.208743 0.853414 0.750902 0.033 Uiso 1 1 calc R . . . .
C00K C 0.4487(3) 0.71951(12) 0.61945(16) 0.0232(4) Uani 1 1 d . . . . .
C00L C 0.5051(2) 0.64167(13) 0.56879(17) 0.0246(4) Uani 1 1 d . . . . .
C00M C 0.5814(3) 0.49055(14) 0.5822(2) 0.0426(7) Uani 1 1 d . . . . .
H00M H 0.582418 0.439979 0.617458 0.051 Uiso 1 1 calc R . . . .
C00N C 0.6430(3) 0.49097(14) 0.4937(2) 0.0428(6) Uani 1 1 d . . . . .
H00N H 0.693547 0.441747 0.470328 0.051 Uiso 1 1 calc R . . . .
C00O C -0.0675(2) 0.81110(13) 0.42777(19) 0.0291(4) Uani 1 1 d . . . . .
H00F H -0.059642 0.804340 0.359924 0.035 Uiso 1 1 calc R . . . .
H00G H -0.181669 0.819159 0.443758 0.035 Uiso 1 1 calc R . . . .
C00P C 0.6239(3) 0.96155(14) 0.65348(19) 0.0346(5) Uani 1 1 d . . . . .
H00I H 0.674650 1.012825 0.679436 0.042 Uiso 1 1 calc R . . . .
H00K H 0.584904 0.975196 0.590655 0.042 Uiso 1 1 calc R . . . .
C00Q C 0.5153(3) 0.56687(14) 0.6214(2) 0.0335(5) Uani 1 1 d . . . . .
H00Q H 0.478363 0.566700 0.683386 0.040 Uiso 1 1 calc R . . . .
C00R C 0.6954(3) 0.56437(16) 0.3436(2) 0.0438(7) Uani 1 1 d . . . . .
H00R H 0.748566 0.515251 0.321938 0.053 Uiso 1 1 calc R . . . .
C00S C 0.6809(3) 0.63355(18) 0.2858(2) 0.0425(6) Uani 1 1 d . . . . .
H00S H 0.728735 0.633126 0.226364 0.051 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
S01 C008 1.7319(18) . ?
S01 C00D 1.717(2) . ?
S02 C00J 1.712(2) . ?
S02 C00K 1.725(2) . ?
O003 C009 1.372(2) . ?
O003 C00F 1.445(2) . ?
O004 C00B 1.366(2) . ?
O004 C00E 1.450(2) . ?
O005 C00C 1.371(2) . ?
O005 C00P 1.443(3) . ?
O006 C00A 1.366(2) . ?
O006 C00O 1.447(3) . ?
C007 C008 1.482(3) . ?
C007 C00H 1.380(3) . ?
C007 C00I 1.441(3) . ?
C008 C00B 1.366(3) . ?
C009 C00C 1.426(3) . ?
C009 C00K 1.367(3) . ?
C00A C00B 1.427(3) . ?
C00A C00D 1.358(3) . ?
C00C C00J 1.359(3) . ?
C00E C00O 1.501(3) . ?
C00F C00P 1.500(3) . ?
C00G C00I 1.436(3) . ?
C00G C00N 1.417(4) . ?
C00G C00R 1.414(4) . ?
C00H C00S 1.409(3) . ?
C00I C00L 1.426(3) . ?
C00K C00L 1.479(3) . ?
C00L C00Q 1.382(3) . ?
C00M C00N 1.353(4) . ?
C00M C00Q 1.415(3) . ?
C00R C00S 1.356(4) . ?

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
C00D S01 C008 93.21(9) . . ?
C00J S02 C00K 93.22(10) . . ?
C009 O003 C00F 111.72(17) . . ?
C00B O004 C00E 112.94(15) . . ?
C00C O005 C00P 111.35(16) . . ?
C00A O006 C00O 110.07(15) . . ?
C00H C007 C008 116.4(2) . . ?
C00H C007 C00I 119.85(19) . . ?
C00I C007 C008 123.5(2) . . ?
C007 C008 S01 121.23(14) . . ?
C00B C008 S01 109.46(13) . . ?
C00B C008 C007 128.47(17) . . ?
O003 C009 C00C 122.76(17) . . ?
C00K C009 O003 123.91(19) . . ?
C00K C009 C00C 113.33(18) . . ?
O006 C00A C00B 122.34(17) . . ?
C00D C00A O006 124.59(18) . . ?
C00D C00A C00B 113.04(18) . . ?
O004 C00B C00A 123.08(17) . . ?
C008 C00B O004 123.16(16) . . ?
C008 C00B C00A 113.64(16) . . ?
O005 C00C C009 122.86(18) . . ?
C00J C00C O005 124.13(19) . . ?
C00J C00C C009 112.99(18) . . ?
C00A C00D S01 110.63(14) . . ?
O004 C00E C00O 111.43(18) . . ?
O003 C00F C00P 112.05(19) . . ?
C00N C00G C00I 119.6(2) . . ?
C00R C00G C00I 120.3(2) . . ?
C00R C00G C00N 120.1(2) . . ?
C007 C00H C00S 122.0(2) . . ?
C00G C00I C007 116.8(2) . . ?
C00L C00I C007 125.36(18) . . ?
C00L C00I C00G 117.8(2) . . ?
C00C C00J S02 110.67(16) . . ?
C009 C00K S02 109.70(16) . . ?
C009 C00K C00L 129.8(2) . . ?
C00L C00K S02 120.35(15) . . ?
C00I C00L C00K 123.77(19) . . ?
C00Q C00L C00I 119.9(2) . . ?
C00Q C00L C00K 116.3(2) . . ?
C00N C00M C00Q 120.2(2) . . ?
C00M C00N C00G 120.9(2) . . ?
O006 C00O C00E 110.75(18) . . ?
O005 C00P C00F 110.51(19) . . ?
C00L C00Q C00M 120.9(3) . . ?
C00S C00R C00G 121.3(2) . . ?
C00R C00S C00H 119.3(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.242
_oxdiff_exptl_absorpt_empirical_full_min 0.688
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1902103'
loop_
_audit_author_name
_audit_author_address
'Shijie Zhen' 'South China University of Technology'
_audit_update_record             
;
2019-03-09 deposited with the CCDC.	2020-12-23 downloaded from the CCDC.
;
_audit_creation_date             2019-01-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H12 S2'
_chemical_formula_sum            'C18 H12 S2'
_chemical_formula_weight         292.40
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   5.92630(10)
_cell_length_b                   18.9112(2)
_cell_length_c                   24.8642(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2786.62(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    39975
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.4020
_cell_measurement_theta_min      3.5390
_shelx_estimated_absorpt_T_max   0.907
_shelx_estimated_absorpt_T_min   0.636
_exptl_absorpt_coefficient_mu    3.320
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0873
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            96275
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.050
_diffrn_reflns_theta_max         67.050
_diffrn_reflns_theta_min         2.936
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00  10.00   0.50    0.78    --    0.00 -38.00 150.00  106
  2  ω     -7.00  60.00   0.50    3.11    --    5.00  72.00   0.00  134
  3  ω     67.00  94.00   0.50    3.11    --    5.00  72.00   0.00   54
  4  ω    -70.00 -10.00   0.50    3.11    --  -98.80  57.00 -30.00  120
  5  ω   -111.00 -86.00   0.50    3.11    --  -98.80 -19.00 -90.00   50
  6  ω   -112.00 -13.00   0.50    3.11    --  -98.80  19.00  90.00  198
  7  ω    -96.00 -58.00   0.50    3.11    --  -98.80  72.00 -30.00   76
  8  ω   -113.00 -76.00   0.50    3.11    --  -98.80  57.00 -30.00   74
  9  ω    -66.00 -12.00   0.50    3.11    --  -98.80  38.00 -90.00  108
 10  ω    -81.00  -1.00   0.50    0.78    --    0.00 -19.00-120.00  160
 11  ω    -30.00  -4.00   0.50    0.78    --    0.00 -72.00 150.00   52
 12  ω    -82.00 -41.00   0.50    0.78    --    0.00 -72.00 150.00   82
 13  ω   -113.00 -13.00   0.50    3.11    --  -98.80  57.00  90.00  200
 14  ω   -104.00 -63.00   0.50    3.11    --  -98.80  72.00  60.00   82
 15  ω    -42.00 -10.00   0.50    3.11    --  -98.80  72.00  60.00   64
 16  ω    -39.00  -9.00   0.50    3.11    --  -98.80  72.00 -90.00   60
 17  ω   -110.00 -85.00   0.50    3.11    --  -98.80 -38.00 120.00   50
 18  ω   -182.00-140.00   0.50    3.11    --  -98.80 -57.00  30.00   84
 19  ω   -110.00 -10.00   0.50    3.11    --  -98.80  72.00 120.00  200
 20  ω   -165.00-137.00   0.50    3.11    --  -98.80 -19.00-150.00   56
 21  ω   -132.00 -92.00   0.50    3.11    --  -98.80 -19.00-150.00   80
 22  ω   -111.00 -85.00   0.50    3.11    --  -98.80  57.00   0.00   52
 23  ω   -174.00-129.00   0.50    3.11    --  -98.80 -38.00 120.00   90
 24  ω    -84.00 -58.00   0.50    3.11    --  -98.80  72.00 -90.00   52
 25  ω    -91.00 -65.00   0.50    3.11    --  -98.80  72.00-150.00   52
 26  ω    -91.00 -66.00   0.50    3.11    --  -98.80  72.00  90.00   50
 27  ω   -111.00 -85.00   0.50    3.11    --  -98.80  72.00   0.00   52
 28  ω   -112.00 -46.00   0.50    3.11    --  -98.80  72.00-120.00  132
 29  ω    -93.00 -56.00   0.50    3.11    --  -98.80  72.00 150.00   74
 30  ω   -105.00 -10.00   0.50    3.11    --  -98.80  72.00-180.00  190
 31  ω    -91.00 -66.00   0.50    3.11    --  -98.80  72.00  30.00   50
 32  ω   -168.00-103.00   0.50    3.11    --  -98.80 -72.00 -30.00  130
 33  ω    -10.00  17.00   0.50    3.11    --    5.00 -38.00  30.00   54
 34  ω    -38.00 -12.00   0.50    0.78    --  -22.00 -68.00  52.66   52
 35  ω    -99.00 -73.00   0.50    0.78    --  -30.00 -66.00  26.57   52
 36  ω    -47.00 -20.00   0.50    0.78    --  -30.00 -66.00  26.57   54
 37  ω    -47.00 -21.00   0.50    0.78    --  -34.00 -64.00-130.08   52
 38  ω    -47.00 -21.00   0.50    0.78    --  -34.00 -65.00 -44.71   52
 39  ω    -46.00 -21.00   0.50    0.78    --  -34.00 -61.00-108.11   50
 40  ω    -51.00 -26.00   0.50    0.78    --  -38.00 -61.00 -16.54   50
 41  ω    -51.00 -25.00   0.50    0.78    --  -38.00 -72.00-159.74   52
 42  ω    -50.00 -25.00   0.50    0.78    --  -38.00 -72.00-124.46   50
 43  ω    -50.00 -25.00   0.50    0.78    --  -38.00 -71.00-101.51   50
 44  ω    -55.00 -29.00   0.50    0.78    --  -42.00 -72.00 166.29   52
 45  ω    -55.00 -29.00   0.50    0.78    --  -42.00 -71.00 147.52   52
 46  ω   -116.00 -89.00   0.50    0.78    --  -42.00 -72.00 166.29   54
 47  ω    -54.00 -29.00   0.50    0.78    --  -42.00 -72.00 127.92   50
 48  ω    -56.00 -30.00   0.50    0.78    --  -42.00 -72.00 -57.48   52
 49  ω    -54.00 -29.00   0.50    0.78    --  -42.00 -68.00 174.12   50
 50  ω   -123.00 -97.00   0.50    0.78    --  -46.00 -70.00  91.87   52
 51  ω    -58.00 -33.00   0.50    0.78    --  -46.00 -71.00 -23.88   50
 52  ω    -59.00 -33.00   0.50    0.78    --  -46.00 -70.00  91.87   52
 53  ω    -59.00 -33.00   0.50    0.78    --  -46.00 -71.00  -7.73   52
 54  ω    -59.00 -33.00   0.50    0.78    --  -46.00 -70.00 -42.69   52
 55  ω    -58.00 -33.00   0.50    0.78    --  -46.00 -72.00 117.75   50
 56  ω    -64.00 -38.00   0.50    3.11    --  -50.00 -72.00  41.75   52
 57  ω    -64.00 -38.00   0.50    3.11    --  -50.00 -72.00  71.59   52
 58  ω    -66.00 -41.00   0.50    3.11    --  -54.00 -67.00  20.88   50
 59  ω    -66.00 -41.00   0.50    3.11    --  -54.00 -67.00  76.65   50
 60  ω    -66.00 -41.00   0.50    3.11    --  -54.00 -60.00 -92.65   50
 61  ω    -68.00 -42.00   0.50    3.11    --  -54.00 -71.00  54.05   52
 62  ω   -140.00-113.00   0.50    3.11    --  -54.00 -67.00   8.54   54
 63  ω    -67.00 -41.00   0.50    3.11    --  -54.00 -64.00 114.98   52
 64  ω   -141.00-115.00   0.50    3.11    --  -54.00 -72.00 163.17   52
 65  ω    -69.00 -43.00   0.50    3.11    --  -54.00 -65.00  -7.64   52
 66  ω    -66.00 -41.00   0.50    3.11    --  -54.00 -72.00 163.17   50
 67  ω   -143.00-117.00   0.50    3.11    --  -54.00 -64.00 114.98   52
 68  ω    -68.00 -42.00   0.50    3.11    --  -54.00 -64.00 -25.03   52
 69  ω    -66.00 -41.00   0.50    3.11    --  -54.00 -67.00   8.54   50
 70  ω    -66.00 -41.00   0.50    3.11    --  -54.00 -71.00  64.57   50
 71  ω    -71.00 -45.00   0.50    3.11    --  -58.00 -65.00  20.12   52
 72  ω    -71.00 -45.00   0.50    3.11    --  -58.00 -64.00  87.33   52
 73  ω    -71.00 -45.00   0.50    3.11    --  -58.00 -63.00 105.88   52
 74  ω    -71.00 -45.00   0.50    3.11    --  -58.00 -66.00  45.29   52
 75  ω    -77.00 -51.00   0.50    3.11    --  -62.00 -58.00 -41.55   52
 76  ω    -75.00 -49.00   0.50    3.11    --  -62.00 -47.00 118.98   52
 77  ω    -76.00 -50.00   0.50    3.11    --  -62.00 -68.00  69.22   52
 78  ω    -75.00 -49.00   0.50    3.11    --  -62.00 -62.00  99.98   52
 79  ω    -75.00 -49.00   0.50    3.11    --  -62.00 -68.00  46.93   52
 80  ω    -75.00 -49.00   0.50    3.11    --  -62.00 -63.00  14.69   52
 81  ω    -74.00 -49.00   0.50    3.11    --  -62.00 -60.00 128.84   50
 82  ω    -79.00 -53.00   0.50    3.11    --  -66.00 -55.00 -67.29   52
 83  ω    -79.00 -53.00   0.50    3.11    --  -66.00 -63.00  72.71   52
 84  ω    -78.00 -53.00   0.50    3.11    --  -66.00 -59.00 120.26   50
 85  ω    -79.00 -53.00   0.50    3.11    --  -66.00 -62.00  10.94   52
 86  ω    -78.00 -53.00   0.50    3.11    --  -66.00 -71.00-150.54   50
 87  ω    -79.00 -53.00   0.50    3.11    --  -66.00 -70.00-128.78   52
 88  ω    -78.00 -53.00   0.50    3.11    --  -66.00 -63.00  81.14   50
 89  ω    -79.00 -53.00   0.50    3.11    --  -66.00 -59.00 -18.60   52
 90  ω    -79.00 -53.00   0.50    3.11    --  -66.00 -62.00  89.24   52
 91  ω    -82.00 -57.00   0.50    3.11    --  -70.00 -63.00  45.83   50
 92  ω    -83.00 -57.00   0.50    3.11    --  -70.00 -63.00  64.10   52
 93  ω    -83.00 -57.00   0.50    3.11    --  -70.00 -61.00   4.03   52
 94  ω    -83.00 -57.00   0.50    3.11    --  -70.00 -68.00-119.17   52
 95  ω    -83.00 -57.00   0.50    3.11    --  -70.00 -60.00 102.72   52
 96  ω    -83.00 -57.00   0.50    3.11    --  -70.00 -70.00-159.48   52
 97  ω    -83.00 -57.00   0.50    3.11    --  -70.00 -70.00 -78.49   52
 98  ω    -83.00 -57.00   0.50    3.11    --  -70.00 -69.00 -92.62   52
 99  ω    -82.00 -57.00   0.50    3.11    --  -70.00 -68.00-103.40   50
100  ω    -82.00 -57.00   0.50    3.11    --  -70.00 -67.00  62.31   50
101  ω    -83.00 -57.00   0.50    3.11    --  -70.00 -69.00-108.23   52
102  ω    -82.00 -57.00   0.50    3.11    --  -70.00 -57.00 139.72   50
103  ω    -83.00 -57.00   0.50    3.11    --  -70.00 -63.00  37.51   52
104  ω    -87.00 -61.00   0.50    3.11    --  -74.00 -68.00  48.19   52
105  ω    -88.00 -62.00   0.50    3.11    --  -74.00 -61.00  93.45   52
106  ω    -87.00 -61.00   0.50    3.11    --  -74.00 -62.00-132.93   52
107  ω    -86.00 -61.00   0.50    3.11    --  -74.00 -70.00 -69.39   50
108  ω   -162.00-119.00   0.50    3.11    --  -74.00 -70.00 -69.39   86
109  ω    -87.00 -61.00   0.50    3.11    --  -74.00 -69.00-134.94   52
110  ω   -163.00-137.00   0.50    3.11    --  -74.00 -69.00-134.94   52
111  ω    -87.00 -61.00   0.50    3.11    --  -74.00 -58.00 114.97   52
112  ω    -88.00 -62.00   0.50    3.11    --  -74.00 -56.00 -30.38   52
113  ω    -86.00 -61.00   0.50    3.11    --  -74.00 -66.00-131.81   50
114  ω    -88.00 -62.00   0.50    3.11    --  -74.00 -66.00  91.86   52
115  ω    -81.00 -10.00   0.50    3.11    --  -74.00  71.00 -73.58  142
116  ω    -91.00 -65.00   0.50    3.11    --  -78.00 -71.00-163.51   52
117  ω    -91.00 -65.00   0.50    3.11    --  -78.00 -61.00-119.74   52
118  ω    -90.00 -65.00   0.50    3.11    --  -78.00 -69.00-147.36   50
119  ω    -90.00 -65.00   0.50    3.11    --  -78.00 -61.00-104.08   50
120  ω    -91.00 -65.00   0.50    3.11    --  -78.00 -61.00-113.87   52
121  ω    -90.00 -65.00   0.50    3.11    --  -78.00 -61.00-142.66   50
122  ω    -91.00 -65.00   0.50    3.11    --  -78.00 -68.00 -81.19   52
123  ω    -92.00 -66.00   0.50    3.11    --  -78.00 -68.00  94.00   52
124  ω    -90.00 -65.00   0.50    3.11    --  -78.00 -68.00  70.17   50
125  ω    -90.00 -65.00   0.50    3.11    --  -78.00 -70.00 122.12   50
126  ω    -92.00 -66.00   0.50    3.11    --  -78.00 -60.00   7.49   52
127  ω    -94.00 -69.00   0.50    3.11    --  -82.00 -62.00  -0.05   50
128  ω   -155.00-129.00   0.50    3.11    --  -82.00 -62.00  -0.05   52
129  ω    -95.00 -69.00   0.50    3.11    --  -82.00 -68.00-130.51   52
130  ω    -95.00 -69.00   0.50    3.11    --  -82.00 -69.00  50.53   52
131  ω    -98.00 -73.00   0.50    3.11    --  -86.00 -57.00 148.48   50
132  ω   -102.00 -74.00   0.50    3.11    --  -86.00 -62.00 -93.82   56
133  ω   -100.00 -74.00   0.50    3.11    --  -86.00 -60.00 123.66   52
134  ω   -101.00 -75.00   0.50    3.11    --  -86.00 -54.00 156.48   52
135  ω   -120.00 -73.00   0.50    3.11    --  -86.00 -71.00 -57.28   94
136  ω    -99.00 -73.00   0.50    3.11    --  -86.00 -71.00  70.08   52
137  ω    -99.00 -73.00   0.50    3.11    --  -86.00 -61.00   7.49   52
138  ω   -132.00 -73.00   0.50    3.11    --  -86.00 -71.00  61.63  118
139  ω    -98.00 -73.00   0.50    3.11    --  -86.00 -64.00 -74.51   50
140  ω   -105.00 -73.00   0.50    3.11    --  -86.00 -65.00-163.66   64
141  ω   -154.00 -73.00   0.50    3.11    --  -86.00 -65.00  66.89  162
142  ω    -99.00 -73.00   0.50    3.11    --  -86.00 -61.00  13.20   52
143  ω    -98.00 -73.00   0.50    3.11    --  -86.00 -61.00-119.44   50
144  ω   -171.00-146.00   0.50    3.11    --  -86.00 -61.00-119.44   50
145  ω    -99.00 -73.00   0.50    3.11    --  -86.00 -58.00 138.72   52
146  ω    -99.00 -73.00   0.50    3.11    --  -86.00 -69.00-148.47   52
147  ω    -98.00 -73.00   0.50    3.11    --  -86.00 -64.00  38.24   50
148  ω   -174.00-148.00   0.50    3.11    --  -86.00 -69.00-148.47   52
149  ω    -98.00 -73.00   0.50    3.11    --  -86.00 -63.00 -80.25   50
150  ω    -98.00 -73.00   0.50    3.11    --  -86.00 -63.00-142.79   50
151  ω   -174.00-148.00   0.50    3.11    --  -90.00 -61.00 120.13   52
152  ω   -103.00 -77.00   0.50    3.11    --  -90.00 -58.00 142.88   52
153  ω   -105.00 -79.00   0.50    3.11    --  -90.00 -59.00  -3.48   52
154  ω   -108.00 -78.00   0.50    3.11    --  -90.00 -56.00 154.65   60
155  ω   -102.00 -77.00   0.50    3.11    --  -90.00 -60.00   2.19   50
156  ω   -103.00 -77.00   0.50    3.11    --  -90.00 -61.00-124.35   52
157  ω   -108.00 -77.00   0.50    3.11    --  -90.00 -54.00 -40.16   62
158  ω   -103.00 -77.00   0.50    3.11    --  -90.00 -52.00 -49.49   52
159  ω   -102.00 -77.00   0.50    3.11    --  -90.00 -61.00-121.15   50
160  ω   -138.00 -77.00   0.50    3.11    --  -90.00 -70.00 -68.13  122
161  ω   -178.00-152.00   0.50    3.11    --  -90.00 -70.00 -68.13   52
162  ω   -140.00 -77.00   0.50    3.11    --  -90.00 -72.00  44.21  126
163  ω   -152.00 -78.00   0.50    3.11    --  -90.00 -72.00 102.77  148
164  ω   -138.00 -78.00   0.50    3.11    --  -90.00 -63.00  25.45  120
165  ω   -112.00 -77.00   0.50    3.11    --  -90.00 -61.00 -96.70   70
166  ω   -110.00 -78.00   0.50    3.11    --  -90.00 -50.00 -63.41   64
167  ω   -133.00 -78.00   0.50    3.11    --  -90.00 -72.00 118.45  110
168  ω   -103.00 -77.00   0.50    3.11    --  -90.00 -62.00-145.43   52
169  ω   -118.00 -78.00   0.50    3.11    --  -90.00 -61.00-107.85   80
170  ω   -103.00 -77.00   0.50    3.11    --  -90.00 -58.00 -12.02   52
171  ω   -128.00 -77.00   0.50    3.11    --  -90.00 -54.00 -29.62  102
172  ω   -122.00 -77.00   0.50    3.11    --  -90.00 -61.00-102.24   90
173  ω   -114.00 -78.00   0.50    3.11    --  -90.00 -61.00-135.30   72
174  ω   -118.00 -78.00   0.50    3.11    --  -90.00 -53.00 168.55   80
175  ω   -119.00 -77.00   0.50    3.11    --  -90.00 -61.00 120.13   84
176  ω   -176.00-138.00   0.50    3.11    --  -90.00 -53.00 168.55   76
177  ω   -139.00 -81.00   0.50    3.11    --  -94.00 -66.00-147.95  116
178  ω   -115.00 -83.00   0.50    3.11    --  -94.00 -62.00 141.37   64
179  ω   -150.00 -86.00   0.50    3.11    --  -98.80 -60.00  -6.66  128
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0080207000
_diffrn_orient_matrix_UB_12      -0.0630654000
_diffrn_orient_matrix_UB_13      0.0392483000
_diffrn_orient_matrix_UB_21      -0.0404082000
_diffrn_orient_matrix_UB_22      -0.0506563000
_diffrn_orient_matrix_UB_23      -0.0475767000
_diffrn_orient_matrix_UB_31      0.2564343000
_diffrn_orient_matrix_UB_32      -0.0098769000
_diffrn_orient_matrix_UB_33      -0.0062501000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.728
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                4694
_reflns_number_total             4914
_reflns_odcompleteness_completeness 99.31
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.967
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.19(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         4914
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0559
_refine_ls_restrained_S_all      1.113
_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)+(0.1184P)²+2.0301P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.1695
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.81(3)
 0.19(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Rigid bond restraints
 C15, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C15, C16, C012, C00Y
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C00L) \\sim Ueq, Uanis(C0AA) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C006) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C0AA) = Uanis(C00L)
Uanis(S4) = Uanis(S4A)
Uanis(C17) = Uanis(C17A)
Uanis(C014) = Uanis(C1)
Uanis(C013) = Uanis(C0)
5. Others
 Sof(S4A)=Sof(C17A)=Sof(H17A)=Sof(C0AA)=Sof(C0)=Sof(H0)=Sof(C1)=Sof(H1)=1-
 FVAR(1)
 Sof(S4)=Sof(C17)=Sof(H17)=Sof(C00L)=Sof(C013)=Sof(H013)=Sof(C014)=Sof(H014)=
 FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C006(H006), C16(H16), C15(H15), C00B(H00B), C00E(H00E), C00G(H00G),
 C00I(H00I), C00M(H00M), C00O(H00O), C00P(H00P), C00Q(H00Q), C00S(H00S),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C011(H011), C012(H012), C013(H013), C014(H014), C17A(H17A), C0(H0),
  C1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.6837(3) 0.50323(8) 0.76688(5) 0.0399(4) Uani 1 1 d . . . . .
S002 S 0.8187(3) 0.77770(8) 0.72201(6) 0.0415(4) Uani 1 1 d . . . . .
S003 S 0.1073(3) 0.78366(8) 0.58929(6) 0.0451(4) Uani 1 1 d . . . . .
S4 S 1.3870(7) 0.4841(2) 0.8884(2) 0.0320(9) Uani 0.622(5) 1 d . . P A 1
C17 C 1.684(4) 0.5795(10) 0.9077(7) 0.030(4) Uani 0.622(5) 1 d . . P A 1
H17 H 1.771916 0.620177 0.908489 0.036 Uiso 0.622(5) 1 calc R . P A 1
C006 C 0.5959(7) 0.78886(19) 0.81418(16) 0.0140(8) Uani 1 1 d . U . . .
H006 H 0.552058 0.785200 0.849987 0.017 Uiso 1 1 calc R . . . .
C16 C 0.9135(7) 0.4843(2) 0.67559(16) 0.0130(8) Uani 1 1 d . U . . .
H16 H 0.961425 0.485306 0.639982 0.016 Uiso 1 1 calc R . . . .
C15 C -0.1839(8) 0.6802(2) 0.57045(17) 0.0185(9) Uani 1 1 d . U . . .
H15 H -0.253189 0.636341 0.566884 0.022 Uiso 1 1 calc R . . . .
C009 C 0.9778(9) 0.7160(2) 0.81538(19) 0.0252(10) Uani 1 1 d . . . . .
C00A C 0.4231(9) 0.5344(2) 0.62288(18) 0.0230(10) Uani 1 1 d . . . . .
C00B C 1.3276(9) 0.7084(3) 0.94155(19) 0.0275(10) Uani 1 1 d . . . . .
H00B H 1.417671 0.676294 0.960095 0.033 Uiso 1 1 calc R . . . .
C00C C 1.2917(9) 0.6228(2) 0.86529(19) 0.0251(10) Uani 1 1 d . . . . .
C00D C 1.2352(8) 0.6888(3) 0.89117(19) 0.0253(10) Uani 1 1 d . . . . .
C00E C 1.0444(9) 0.8031(2) 0.8894(2) 0.0263(10) Uani 1 1 d . . . . .
H00E H 0.948159 0.834993 0.872624 0.032 Uiso 1 1 calc R . . . .
C00F C 0.2654(8) 0.5791(3) 0.59609(19) 0.0253(10) Uani 1 1 d . . . . .
C00G C 1.1943(9) 0.6073(2) 0.81606(19) 0.0270(10) Uani 1 1 d . . . . .
H00G H 1.233276 0.565492 0.798663 0.032 Uiso 1 1 calc R . . . .
C00H C 1.0819(9) 0.7359(2) 0.86571(19) 0.0231(10) Uani 1 1 d . . . . .
C00I C 1.0388(9) 0.6529(3) 0.7919(2) 0.0290(11) Uani 1 1 d . . . . .
H00I H 0.975033 0.640347 0.759045 0.035 Uiso 1 1 calc R . . . .
C00J C 0.2121(9) 0.6468(3) 0.61803(18) 0.0256(10) Uani 1 1 d . . . . .
C00K C 0.5327(9) 0.5589(2) 0.67156(19) 0.0248(10) Uani 1 1 d . . . . .
C00L C 1.450(7) 0.5756(13) 0.8901(14) 0.022(3) Uani 0.622(5) 1 d . U P A 1
C00M C 1.1468(10) 0.8216(3) 0.93632(19) 0.0296(11) Uani 1 1 d . . . . .
H00M H 1.123693 0.866517 0.950511 0.036 Uiso 1 1 calc R . . . .
C00N C 0.7025(9) 0.5164(2) 0.69911(19) 0.0255(10) Uani 1 1 d . . . . .
C00O C 0.2062(10) 0.4862(3) 0.5294(2) 0.0334(11) Uani 1 1 d . . . . .
H00O H 0.136397 0.470362 0.498130 0.040 Uiso 1 1 calc R . . . .
C00P C 0.1651(10) 0.5535(3) 0.54762(19) 0.0301(11) Uani 1 1 d . . . . .
H00P H 0.070106 0.582976 0.528041 0.036 Uiso 1 1 calc R . . . .
C00Q C 1.2869(10) 0.7736(3) 0.96348(19) 0.0297(11) Uani 1 1 d . . . . .
H00Q H 1.351734 0.785982 0.996211 0.036 Uiso 1 1 calc R . . . .
C00R C 0.0471(9) 0.6951(3) 0.5928(2) 0.0288(11) Uani 1 1 d . . . . .
C00S C 0.3147(10) 0.6669(3) 0.6652(2) 0.0299(11) Uani 1 1 d . . . . .
H00S H 0.276753 0.710253 0.680465 0.036 Uiso 1 1 calc R . . . .
C00T C 0.8044(10) 0.7606(3) 0.7891(2) 0.0291(11) Uani 1 1 d . . . . .
C00U C 0.3540(10) 0.4410(3) 0.5577(2) 0.0309(11) Uani 1 1 d . . . . .
H00U H 0.379260 0.395150 0.545526 0.037 Uiso 1 1 calc R . . . .
C00V C 0.4740(9) 0.6243(3) 0.6910(2) 0.0290(11) Uani 1 1 d . . . . .
H00V H 0.542441 0.640772 0.722204 0.035 Uiso 1 1 calc R . . . .
C00W C 0.4593(9) 0.4647(3) 0.6031(2) 0.0274(10) Uani 1 1 d . . . . .
H00W H 0.556929 0.434650 0.621400 0.033 Uiso 1 1 calc R . . . .
C00X C 0.4728(10) 0.8241(3) 0.7700(3) 0.0383(13) Uani 1 1 d . . . . .
H00X H 0.334877 0.846594 0.775162 0.046 Uiso 1 1 calc R . . . .
C00Y C 1.0263(9) 0.4512(3) 0.7219(2) 0.0310(11) Uani 1 1 d . U . . .
H00Y H 1.162252 0.427129 0.718195 0.037 Uiso 1 1 calc R . . . .
C00Z C 0.5748(11) 0.8213(3) 0.7218(2) 0.0397(14) Uani 1 1 d . . . . .
H00Z H 0.514488 0.841974 0.691009 0.048 Uiso 1 1 calc R . . . .
C010 C 0.9238(10) 0.4573(3) 0.7696(2) 0.0342(12) Uani 1 1 d . . . . .
H010 H 0.980708 0.437851 0.801201 0.041 Uiso 1 1 calc R . . . .
C011 C -0.1406(12) 0.8049(3) 0.5623(2) 0.0459(16) Uani 1 1 d . . . . .
H011 H -0.181193 0.850773 0.552840 0.055 Uiso 1 1 calc R . . . .
C012 C -0.2759(11) 0.7484(3) 0.5556(2) 0.0437(15) Uani 1 1 d . U . . .
H012 H -0.421557 0.752897 0.542154 0.052 Uiso 1 1 calc R . . . .
C013 C 1.599(2) 0.4586(9) 0.9126(5) 0.033(3) Uani 0.622(5) 1 d . . P A 1
H013 H 1.617508 0.410484 0.918802 0.040 Uiso 0.622(5) 1 calc R . P A 1
C014 C 1.763(3) 0.5023(7) 0.9256(7) 0.041(4) Uani 0.622(5) 1 d . . P A 1
H014 H 1.898492 0.490461 0.942065 0.049 Uiso 0.622(5) 1 calc R . P A 1
S4A S 1.7023(18) 0.5897(5) 0.9154(4) 0.0320(9) Uani 0.378(5) 1 d . . P A 2
C17A C 1.428(6) 0.4961(17) 0.8933(13) 0.030(4) Uani 0.378(5) 1 d . . P A 2
H17A H 1.298026 0.470017 0.886078 0.036 Uiso 0.378(5) 1 calc R . P A 2
C0AA C 1.450(13) 0.563(3) 0.885(3) 0.022(3) Uani 0.378(5) 1 d . U P A 2
C0 C 1.780(7) 0.5215(13) 0.9255(13) 0.033(3) Uani 0.378(5) 1 d . . P A 2
H0 H 1.925567 0.516121 0.938611 0.040 Uiso 0.378(5) 1 calc R . P A 2
C1 C 1.658(5) 0.464(3) 0.9176(13) 0.041(4) Uani 0.378(5) 1 d . . P A 2
H1 H 1.695509 0.417510 0.924434 0.049 Uiso 0.378(5) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 C00N 1.707(5) . ?
S001 C010 1.669(6) . ?
S002 C00T 1.703(5) . ?
S002 C00Z 1.665(7) . ?
S003 C00R 1.714(5) . ?
S003 C011 1.665(7) . ?
S4 C00L 1.77(3) . ?
S4 C013 1.474(13) . ?
C17 C00L 1.45(5) . ?
C17 C014 1.60(2) . ?
C006 C00T 1.484(7) . ?
C006 C00X 1.478(7) . ?
C16 C00N 1.507(7) . ?
C16 C00Y 1.472(6) . ?
C15 C00R 1.504(7) . ?
C15 C012 1.447(7) . ?
C009 C00H 1.445(7) . ?
C009 C00I 1.377(7) . ?
C009 C00T 1.481(7) . ?
C00A C00F 1.426(7) . ?
C00A C00K 1.450(7) . ?
C00A C00W 1.423(7) . ?
C00B C00D 1.416(7) . ?
C00B C00Q 1.370(7) . ?
C00C C00D 1.445(7) . ?
C00C C00G 1.384(7) . ?
C00C C00L 1.43(4) . ?
C00C C0AA 1.55(6) . ?
C00D C00H 1.421(7) . ?
C00E C00H 1.417(7) . ?
C00E C00M 1.360(7) . ?
C00F C00J 1.426(7) . ?
C00F C00P 1.429(7) . ?
C00G C00I 1.399(7) . ?
C00J C00R 1.478(7) . ?
C00J C00S 1.375(7) . ?
C00K C00N 1.459(7) . ?
C00K C00V 1.372(7) . ?
C00M C00Q 1.404(7) . ?
C00O C00P 1.372(7) . ?
C00O C00U 1.413(8) . ?
C00S C00V 1.397(7) . ?
C00U C00W 1.364(7) . ?
C00X C00Z 1.344(9) . ?
C00Y C010 1.338(8) . ?
C011 C012 1.347(10) . ?
C013 C014 1.314(18) . ?
S4A C0AA 1.74(7) . ?
S4A C0 1.39(3) . ?
C17A C0AA 1.29(6) . ?
C17A C1 1.61(4) . ?
C0 C1 1.31(4) . ?

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
C010 S001 C00N 93.5(3) . . ?
C00Z S002 C00T 93.1(3) . . ?
C011 S003 C00R 94.2(3) . . ?
C013 S4 C00L 97.4(16) . . ?
C00L C17 C014 108.5(18) . . ?
C00X C006 C00T 105.2(4) . . ?
C00Y C16 C00N 104.1(4) . . ?
C012 C15 C00R 105.7(4) . . ?
C00H C009 C00T 121.9(4) . . ?
C00I C009 C00H 118.8(5) . . ?
C00I C009 C00T 119.2(5) . . ?
C00F C00A C00K 119.5(4) . . ?
C00W C00A C00F 119.1(4) . . ?
C00W C00A C00K 121.2(4) . . ?
C00Q C00B C00D 121.2(5) . . ?
C00D C00C C0AA 129(2) . . ?
C00G C00C C00D 118.7(5) . . ?
C00G C00C C00L 121.4(12) . . ?
C00G C00C C0AA 113(2) . . ?
C00L C00C C00D 119.9(12) . . ?
C00B C00D C00C 122.0(5) . . ?
C00B C00D C00H 118.6(4) . . ?
C00H C00D C00C 119.5(4) . . ?
C00M C00E C00H 121.2(5) . . ?
C00J C00F C00A 119.9(4) . . ?
C00P C00F C00A 117.7(4) . . ?
C00P C00F C00J 122.4(5) . . ?
C00C C00G C00I 121.6(5) . . ?
C00D C00H C009 119.7(4) . . ?
C00E C00H C009 121.8(4) . . ?
C00E C00H C00D 118.4(4) . . ?
C009 C00I C00G 121.6(5) . . ?
C00F C00J C00R 122.6(4) . . ?
C00S C00J C00F 118.5(5) . . ?
C00S C00J C00R 118.9(4) . . ?
C00A C00K C00N 121.6(4) . . ?
C00V C00K C00A 117.9(4) . . ?
C00V C00K C00N 120.4(4) . . ?
C17 C00L S4 105(2) . . ?
C00C C00L S4 117(2) . . ?
C00C C00L C17 136(2) . . ?
C00E C00M C00Q 120.6(5) . . ?
C16 C00N S001 112.2(3) . . ?
C00K C00N S001 119.9(4) . . ?
C00K C00N C16 127.7(4) . . ?
C00P C00O C00U 120.4(5) . . ?
C00O C00P C00F 121.3(5) . . ?
C00B C00Q C00M 119.7(5) . . ?
C15 C00R S003 110.7(4) . . ?
C00J C00R S003 119.2(4) . . ?
C00J C00R C15 130.0(4) . . ?
C00J C00S C00V 122.0(5) . . ?
C006 C00T S002 112.6(3) . . ?
C009 C00T S002 120.4(4) . . ?
C009 C00T C006 126.8(4) . . ?
C00W C00U C00O 119.8(5) . . ?
C00K C00V C00S 122.0(5) . . ?
C00U C00W C00A 121.4(5) . . ?
C00Z C00X C006 115.1(5) . . ?
C010 C00Y C16 116.8(5) . . ?
C00X C00Z S002 114.0(4) . . ?
C00Y C010 S001 113.3(4) . . ?
C012 C011 S003 112.5(4) . . ?
C011 C012 C15 116.9(6) . . ?
C014 C013 S4 121.7(16) . . ?
C013 C014 C17 106.8(18) . . ?
C0 S4A C0AA 95(3) . . ?
C0AA C17A C1 110(4) . . ?
C00C C0AA S4A 117(3) . . ?
C17A C0AA C00C 134(6) . . ?
C17A C0AA S4A 108(5) . . ?
C1 C0 S4A 124(4) . . ?
C0 C1 C17A 102(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 2.232
_oxdiff_exptl_absorpt_empirical_full_min 0.629
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.81(3)
2 0.19(3)

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1902102'
loop_
_audit_author_name
_audit_author_address
'Shijie Zhen' 'South China University of Technology'
_audit_update_record             
;
2019-03-09 deposited with the CCDC.	2020-12-23 downloaded from the CCDC.
;
_audit_creation_date             2019-01-02
_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         'C18 H12 S2'
_chemical_formula_sum            'C18 H12 S2'
_chemical_formula_weight         292.40
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           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                   10.9084(2)
_cell_length_b                   10.59026(18)
_cell_length_c                   12.3593(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.253(2)
_cell_angle_gamma                90
_cell_volume                     1383.84(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6138
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.2390
_cell_measurement_theta_min      4.1730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.343
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9795
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.065
_diffrn_reflns_theta_max         67.065
_diffrn_reflns_theta_min         4.850
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  61.00   0.50    0.50    --    0.00  19.00  90.00  150
  2  ω    -84.00 -34.00   0.50    0.52    --    5.00 -72.00 -60.00  100
  3  ω    -17.00  18.00   0.50    0.52    --    5.00 -72.00 -60.00   70
  4  ω   -113.00 -14.00   0.50    0.52    --  -98.80  19.00 -90.00  198
  5  ω   -167.00 -89.00   0.50    0.52    --  -98.80 -57.00   0.00  156
  6  ω    -98.00 -21.00   0.50    0.52    --  -98.80  72.00 -60.00  154
  7  ω   -112.00 -15.00   0.50    0.52    --  -98.80  72.00 120.00  194
  8  ω   -112.00 -58.00   0.50    0.52    --  -98.80  72.00  90.00  108
  9  ω    -76.00 -51.00   0.50    0.52    --  -98.80  57.00  60.00   50
 10  ω   -173.00-125.00   0.50    0.52    --  -98.80 -19.00 -90.00   96
 11  ω   -180.00-154.00   0.50    0.52    --  -98.80 -57.00-150.00   52
 12  ω   -111.00 -24.00   0.50    0.52    --  -98.80  19.00 150.00  174
 13  ω     56.00  82.00   0.50    0.50    --    0.00  72.00-150.00   52
 14  ω    -13.00  33.00   0.50    0.50    --    0.00  72.00-150.00   92
 15  ω     -7.00  21.00   0.50    0.52    --    5.00  57.00 150.00   56
 16  ω     42.00  92.00   0.50    0.52    --    5.00  57.00 150.00  100
 17  ω   -107.00 -82.00   0.50    0.52    --  -98.80  72.00 -90.00   50
 18  ω    -71.00 -46.00   0.50    0.52    --  -98.80  72.00 -90.00   50
 19  ω   -112.00 -58.00   0.50    0.52    --  -98.80  72.00   0.00  108
 20  ω    -88.00 -62.00   0.50    0.52    --  -98.80  72.00  30.00   52
 21  ω   -103.00 -27.00   0.50    0.52    --  -98.80  57.00-120.00  152
 22  ω    -99.00 -48.00   0.50    0.52    --  -98.80  72.00 150.00  102
 23  ω   -161.00-132.00   0.50    0.52    --  -98.80 -19.00 150.00   58
 24  ω   -183.00-133.00   0.50    0.52    --  -98.80 -19.00-150.00  100
 25  ω   -120.00 -88.00   0.50    0.52    --  -98.80 -19.00-150.00   64
 26  ω   -126.00 -86.00   0.50    0.52    --  -98.80 -19.00 -90.00   80
 27  ω    -89.00 -29.00   0.50    0.52    --  -98.80  38.00   0.00  120
 28  ω    -97.00 -54.00   0.50    0.52    --  -98.80  72.00-120.00   86
 29  ω   -113.00 -83.00   0.50    0.52    --  -98.80  72.00  60.00   60
 30  ω    -70.00 -29.00   0.50    0.52    --  -98.80  72.00  60.00   82
 31  ω   -111.00 -73.00   0.50    0.52    --  -98.80  72.00-150.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0641011000
_diffrn_orient_matrix_UB_12      -0.0780476000
_diffrn_orient_matrix_UB_13      0.0757814000
_diffrn_orient_matrix_UB_21      0.1028278000
_diffrn_orient_matrix_UB_22      -0.1021430000
_diffrn_orient_matrix_UB_23      0.0108049000
_diffrn_orient_matrix_UB_31      0.0809010000
_diffrn_orient_matrix_UB_32      0.0680524000
_diffrn_orient_matrix_UB_33      0.1033901000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2233
_reflns_number_total             2459
_reflns_odcompleteness_completeness 99.43
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2459
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0286
_refine_ls_restrained_S_all      1.074
_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)+(0.0441P)²+0.5539P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0824
_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:
 C005(H005), C007(H007), C008(H008), C00A(H00A), C00B(H00B), C00C(H00C),
 C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K)
;
_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
S01 S 0.25233(4) 0.27316(4) 0.68434(3) 0.02653(13) Uani 1 1 d . . . . .
S02 S 0.68599(4) 0.47626(4) 0.77269(4) 0.02693(13) Uani 1 1 d . . . . .
C003 C 0.33598(14) 0.36515(14) 0.61183(12) 0.0193(3) Uani 1 1 d . . . . .
C004 C 0.35216(14) 0.60655(14) 0.59711(12) 0.0187(3) Uani 1 1 d . . . . .
C005 C 0.53547(17) 0.73552(15) 0.68254(14) 0.0251(4) Uani 1 1 d . . . . .
H005 H 0.616883 0.741991 0.728175 0.030 Uiso 1 1 calc R . . . .
C006 C 0.47298(15) 0.62121(14) 0.67623(13) 0.0192(3) Uani 1 1 d . . . . .
C007 C 0.48208(15) 0.47019(13) 0.84115(12) 0.0190(3) Uani 1 1 d . . . . .
H007 H 0.400652 0.485140 0.848863 0.023 Uiso 1 1 calc R . . . .
C008 C 0.44554(15) 0.30697(14) 0.60564(13) 0.0224(3) Uani 1 1 d . . . . .
H008 H 0.502619 0.340936 0.568731 0.027 Uiso 1 1 calc R . . . .
C009 C 0.53187(14) 0.52465(14) 0.75955(13) 0.0192(3) Uani 1 1 d . . . . .
C00A C 0.46298(17) 0.18870(15) 0.66178(15) 0.0298(4) Uani 1 1 d . . . . .
H00A H 0.533424 0.137585 0.666478 0.036 Uiso 1 1 calc R . . . .
C00B C 0.16781(16) 0.49009(17) 0.49276(14) 0.0277(4) Uani 1 1 d . . . . .
H00B H 0.125402 0.413958 0.474027 0.033 Uiso 1 1 calc R . . . .
C00C C 0.11118(16) 0.60198(18) 0.44346(15) 0.0325(4) Uani 1 1 d . . . . .
H00C H 0.031080 0.599809 0.395010 0.039 Uiso 1 1 calc R . . . .
C00D C 0.29533(16) 0.71850(15) 0.54088(13) 0.0229(3) Uani 1 1 d . . . . .
C00E C 0.28433(15) 0.48966(14) 0.56805(13) 0.0199(3) Uani 1 1 d . . . . .
C00F C 0.36620(17) 0.15828(16) 0.70773(16) 0.0325(4) Uani 1 1 d . . . . .
H00F H 0.362142 0.084189 0.747085 0.039 Uiso 1 1 calc R . . . .
C00G C 0.57059(16) 0.38840(15) 0.91201(14) 0.0255(4) Uani 1 1 d . . . . .
H00G H 0.552575 0.343488 0.970895 0.031 Uiso 1 1 calc R . . . .
C00H C 0.48027(18) 0.84217(15) 0.62241(15) 0.0294(4) Uani 1 1 d . . . . .
H00H H 0.525379 0.917373 0.627619 0.035 Uiso 1 1 calc R . . . .
C00I C 0.17368(16) 0.71317(17) 0.46675(15) 0.0294(4) Uani 1 1 d . . . . .
H00I H 0.136123 0.787015 0.433564 0.035 Uiso 1 1 calc R . . . .
C00J C 0.68361(16) 0.38260(16) 0.88502(15) 0.0286(4) Uani 1 1 d . . . . .
H00J H 0.751513 0.333729 0.922880 0.034 Uiso 1 1 calc R . . . .
C00K C 0.36100(17) 0.83518(15) 0.55674(14) 0.0283(4) Uani 1 1 d . . . . .
H00K H 0.321915 0.907541 0.521783 0.034 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
S01 C003 1.7284(15) . ?
S01 C00F 1.7116(18) . ?
S02 C009 1.7266(16) . ?
S02 C00J 1.7116(18) . ?
C003 C008 1.363(2) . ?
C003 C00E 1.483(2) . ?
C004 C006 1.443(2) . ?
C004 C00D 1.435(2) . ?
C004 C00E 1.442(2) . ?
C005 C006 1.382(2) . ?
C005 C00H 1.404(2) . ?
C006 C009 1.481(2) . ?
C007 C009 1.384(2) . ?
C007 C00G 1.426(2) . ?
C008 C00A 1.422(2) . ?
C00A C00F 1.355(3) . ?
C00B C00C 1.404(2) . ?
C00B C00E 1.378(2) . ?
C00C C00I 1.356(3) . ?
C00D C00I 1.416(2) . ?
C00D C00K 1.418(2) . ?
C00G C00J 1.356(2) . ?
C00H C00K 1.355(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
C00F S01 C003 91.97(8) . . ?
C00J S02 C009 92.26(8) . . ?
C008 C003 S01 110.88(12) . . ?
C008 C003 C00E 129.86(14) . . ?
C00E C003 S01 119.26(11) . . ?
C00D C004 C006 116.91(14) . . ?
C00D C004 C00E 117.04(14) . . ?
C00E C004 C006 126.04(14) . . ?
C006 C005 C00H 122.25(16) . . ?
C004 C006 C009 124.36(13) . . ?
C005 C006 C004 119.20(14) . . ?
C005 C006 C009 116.24(14) . . ?
C009 C007 C00G 111.90(14) . . ?
C003 C008 C00A 112.61(15) . . ?
C006 C009 S02 121.06(11) . . ?
C007 C009 S02 110.83(12) . . ?
C007 C009 C006 127.86(14) . . ?
C00F C00A C008 112.92(15) . . ?
C00E C00B C00C 122.00(16) . . ?
C00I C00C C00B 119.76(16) . . ?
C00I C00D C004 120.30(15) . . ?
C00I C00D C00K 119.04(15) . . ?
C00K C00D C004 120.65(15) . . ?
C004 C00E C003 123.17(14) . . ?
C00B C00E C003 116.98(14) . . ?
C00B C00E C004 119.80(14) . . ?
C00A C00F S01 111.60(13) . . ?
C00J C00G C007 113.31(15) . . ?
C00K C00H C005 119.77(16) . . ?
C00C C00I C00D 120.95(15) . . ?
C00G C00J S02 111.70(12) . . ?
C00H C00K C00D 120.55(15) . . ?

_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 3.809
_oxdiff_exptl_absorpt_empirical_full_min 0.714
