# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

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

data_nbta
_database_code_depnum_ccdc_archive 'CCDC 2094241'
loop_
_audit_author_name
_audit_author_address
'Yuejuan Wan'
;South China University of Technology
China
;
_audit_update_record             
;
2021-07-04 deposited with the CCDC.	2021-08-31 downloaded from the CCDC.
;
_audit_creation_date             2021-03-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H14 N2 S2'
_chemical_formula_sum            'C24 H14 N2 S2'
_chemical_formula_weight         394.49
_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'
N N 0.0311 0.0180 '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                   6.9349(10)
_cell_length_b                   4.7850(6)
_cell_length_c                   28.129(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.652(18)
_cell_angle_gamma                90
_cell_volume                     930.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    804
_cell_measurement_temperature    119.99(13)
_cell_measurement_theta_max      70.7110
_cell_measurement_theta_min      6.3110
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.677
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             408
_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  0.0699
_diffrn_reflns_av_unetI/netI     0.0951
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            3773
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.076
_diffrn_reflns_theta_max         67.076
_diffrn_reflns_theta_min         3.152
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.99(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00   1.00   0.50    5.00    --    0.00 -57.00 -60.00   50
  2  ω    -47.00  12.00   0.50    5.00    --    0.00 -72.00  60.00  118
  3  ω    -41.00   4.00   0.50   20.00    --    5.00 -37.00 150.00   90
  4  ω   -187.00 -85.00   0.50   20.00    --  -98.80 -19.00-120.00  204
  5  ω   -112.00 -13.00   0.50   20.00    --  -98.80  72.00   0.00  198
  6  ω   -110.00 -85.00   0.50   20.00    --  -98.80  72.00 120.00   50
  7  ω   -142.00-105.00   0.50   20.00    --  -98.80 -37.00   0.00   74
  8  ω    -60.00  -9.00   0.50   20.00    --  -98.80  72.00 120.00  102
  9  ω   -182.00-133.00   0.50   20.00    --  -98.80 -19.00  30.00   98
 10  ω   -114.00 -88.00   0.50   20.00    --  -98.80 -19.00  30.00   52
 11  ω   -183.00-155.00   0.50   20.00    --  -98.80 -37.00   0.00   56
 12  ω    -62.00 -35.00   0.50   20.00    --  -98.80  72.00  30.00   54
 13  ω    -92.00 -64.00   0.50   20.00    --  -98.80  57.00-150.00   56
 14  ω    -34.00  -9.00   0.50   20.00    --  -98.80  57.00-150.00   50
 15  ω   -110.00  -9.00   0.50   20.00    --  -98.80  72.00 150.00  202
;
_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      -0.0091097000
_diffrn_orient_matrix_UB_12      0.0117423000
_diffrn_orient_matrix_UB_13      0.0544884000
_diffrn_orient_matrix_UB_21      -0.0683787000
_diffrn_orient_matrix_UB_22      0.3061026000
_diffrn_orient_matrix_UB_23      -0.0039308000
_diffrn_orient_matrix_UB_31      -0.2119872000
_diffrn_orient_matrix_UB_32      -0.0991660000
_diffrn_orient_matrix_UB_33      -0.0057512000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1156
_reflns_number_total             1652
_reflns_odcompleteness_completeness 99.57
_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 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.087
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1652
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1252
_refine_ls_R_factor_gt           0.0943
_refine_ls_restrained_S_all      1.080
_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)+(0.0889P)²+6.3954P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2488
_refine_ls_wR_factor_ref         0.2674
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C004(H004), C005(H005), C008(H008), C00A(H00A), C00B(H00B), C00C(H00C),
 C00E(H00E)
;
_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 0.2445(3) -0.3062(4) 0.27383(7) 0.0399(6) Uani 1 1 d . . . . .
C002 C 0.2961(9) 0.0573(13) 0.3409(2) 0.0295(14) Uani 1 1 d . . . . .
N003 N -0.1036(9) 0.3457(16) 0.3849(2) 0.0527(18) Uani 1 1 d . . . . .
C004 C 0.4032(9) 0.4109(13) 0.4020(2) 0.0313(15) Uani 1 1 d . . . . .
H004 H 0.527061 0.367608 0.393870 0.038 Uiso 1 1 calc R . . . .
C005 C 0.4856(9) -0.0371(13) 0.3300(2) 0.0334(15) Uani 1 1 d . . . . .
H005 H 0.600325 0.030383 0.345168 0.040 Uiso 1 1 calc R . . . .
C006 C 0.2605(9) 0.2666(13) 0.3773(2) 0.0315(15) Uani 1 1 d . . . . .
C007 C 0.5817(8) 0.9728(13) 0.4870(2) 0.0291(14) Uani 1 1 d . . . . .
C008 C 0.5663(9) 0.7659(13) 0.4511(2) 0.0315(15) Uani 1 1 d . . . . .
H008 H 0.674468 0.725136 0.434885 0.038 Uiso 1 1 calc R . . . .
C009 C 0.3972(9) 0.6221(13) 0.4392(2) 0.0298(14) Uani 1 1 d . . . . .
C00A C 0.7656(9) 1.3190(14) 0.5345(2) 0.0328(15) Uani 1 1 d . . . . .
H00A H 0.880887 1.415023 0.541768 0.039 Uiso 1 1 calc R . . . .
C00B C 0.7550(9) 1.1241(13) 0.4990(3) 0.0333(16) Uani 1 1 d . . . . .
H00B H 0.863007 1.090002 0.482279 0.040 Uiso 1 1 calc R . . . .
C00C C 0.4784(9) -0.2362(13) 0.2949(2) 0.0322(15) Uani 1 1 d . . . . .
H00C H 0.586505 -0.322426 0.283946 0.039 Uiso 1 1 calc R . . . .
C00D C 0.0596(9) 0.3145(15) 0.3828(2) 0.0367(16) Uani 1 1 d . . . . .
C00E C 0.1553(9) -0.0766(14) 0.3125(2) 0.0346(16) Uani 1 1 d . . . . .
H00E H 0.023726 -0.044691 0.314157 0.042 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 C00C 1.714(7) . ?
S01 C00E 1.697(7) . ?
C002 C005 1.446(8) . ?
C002 C006 1.466(9) . ?
C002 C00E 1.371(9) . ?
N003 C00D 1.148(9) . ?
C004 C006 1.352(9) . ?
C004 C009 1.457(9) . ?
C005 C00C 1.370(9) . ?
C006 C00D 1.433(9) . ?
C007 C007 1.420(12) 3_676 ?
C007 C008 1.413(9) . ?
C007 C00B 1.420(9) . ?
C008 C009 1.377(9) . ?
C009 C00A 1.427(9) 3_676 ?
C00A C00B 1.366(9) . ?

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
C00E S01 C00C 92.0(3) . . ?
C005 C002 C006 124.7(6) . . ?
C00E C002 C005 110.2(6) . . ?
C00E C002 C006 125.0(6) . . ?
C006 C004 C009 131.4(6) . . ?
C00C C005 C002 113.0(6) . . ?
C004 C006 C002 123.3(6) . . ?
C004 C006 C00D 122.7(6) . . ?
C00D C006 C002 113.9(6) . . ?
C008 C007 C007 118.6(7) . 3_676 ?
C008 C007 C00B 122.7(6) . . ?
C00B C007 C007 118.7(7) . 3_676 ?
C009 C008 C007 122.6(6) . . ?
C008 C009 C004 116.6(6) . . ?
C008 C009 C00A 118.0(6) . 3_676 ?
C00A C009 C004 125.3(6) 3_676 . ?
C00B C00A C009 121.1(6) . 3_676 ?
C00A C00B C007 121.0(6) . . ?
C005 C00C S01 111.3(5) . . ?
N003 C00D C006 176.3(8) . . ?
C002 C00E S01 113.4(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.799
_oxdiff_exptl_absorpt_empirical_full_min 0.494
####################################################################### 
# 
# 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_nbta_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2094453'
loop_
_audit_author_name
_audit_author_address
'Yuejuan Wan'
;South China University of Technology
China
;
_audit_update_record             
;
2021-07-04 deposited with the CCDC.	2021-08-31 downloaded from the CCDC.
;
_audit_creation_date             2021-06-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H14 N2 S2'
_chemical_formula_sum            'C24 H14 N2 S2'
_chemical_formula_weight         394.49
_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'
N N 0.0311 0.0180 '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                   6.95686(16)
_cell_length_b                   4.79577(13)
_cell_length_c                   28.1400(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.683(2)
_cell_angle_gamma                90
_cell_volume                     935.71(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3039
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.2670
_cell_measurement_theta_min      3.1800
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.662
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59140
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            3705
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.551
_diffrn_reflns_theta_min         3.151
_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 0.988
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00   6.00   0.50    0.50    --    0.00 -57.00-150.00  112
  2  ω    -52.00   7.00   0.50    0.50    --    0.00 -19.00 -60.00  118
  3  ω    -12.00  34.00   0.50    0.50    --    0.00  57.00   0.00   92
  4  ω    -38.00 -11.00   0.50    0.50    --  -98.80  19.00 150.00   54
  5  ω   -107.00 -17.00   0.50    0.50    --  -98.80  19.00  60.00  180
  6  ω   -108.00 -67.00   0.50    0.50    --  -98.80  72.00 -30.00   82
  7  ω    -56.00 -15.00   0.50    0.50    --  -98.80  38.00 120.00   82
  8  ω   -104.00 -78.00   0.50    0.50    --  -98.80  38.00 120.00   52
  9  ω    -41.00 -15.00   0.50    0.50    --  -98.80  72.00 -30.00   52
 10  ω   -111.00 -86.00   0.50    0.50    --  -98.80  72.00  30.00   50
 11  ω   -102.00 -45.00   0.50    0.50    --  -98.80  72.00  60.00  114
 12  ω   -113.00 -46.00   0.50    0.50    --  -98.80  19.00 150.00  134
 13  ω   -110.00 -30.00   0.50    0.50    --  -98.80  57.00-150.00  160
;
_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      -0.2138887000
_diffrn_orient_matrix_UB_12      0.0207193000
_diffrn_orient_matrix_UB_13      0.0099795000
_diffrn_orient_matrix_UB_21      0.0578393000
_diffrn_orient_matrix_UB_22      -0.0068448000
_diffrn_orient_matrix_UB_23      0.0540234000
_diffrn_orient_matrix_UB_31      0.0151076000
_diffrn_orient_matrix_UB_32      0.3205827000
_diffrn_orient_matrix_UB_33      0.0005295000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                1749
_reflns_number_total             1825
_reflns_odcompleteness_completeness 98.79
_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 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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1825
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0403
_refine_ls_restrained_S_all      1.078
_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)+(0.0739P)²+0.4246P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1165
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C006(H006), C007(H007), C008(H008), C009(H009), C00B(H00B), C00C(H00C),
 C00E(H00E)
;
_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 0.75507(6) 1.30128(9) 0.72619(2) 0.03012(19) Uani 1 1 d . . . . .
C002 C 0.7026(2) 0.9406(3) 0.65912(5) 0.0209(3) Uani 1 1 d . . . . .
C003 C 0.7386(2) 0.7302(3) 0.62273(5) 0.0209(3) Uani 1 1 d . . . . .
C004 C 0.4184(2) 0.0278(3) 0.51281(5) 0.0189(3) Uani 1 1 d . . . . .
C005 C 0.6022(2) 0.3777(3) 0.56062(5) 0.0198(3) Uani 1 1 d . . . . .
C006 C 0.4325(2) 0.2331(3) 0.54891(5) 0.0199(3) Uani 1 1 d . . . . .
H006 H 0.324803 0.272292 0.565286 0.024 Uiso 1 1 calc R . . . .
C007 C 0.5153(2) 1.0331(3) 0.66975(5) 0.0232(3) Uani 1 1 d . . . . .
H007 H 0.401174 0.966412 0.654299 0.028 Uiso 1 1 calc R . . . .
C008 C 0.5969(2) 0.5877(3) 0.59798(5) 0.0206(3) Uani 1 1 d . . . . .
H008 H 0.473532 0.630959 0.606161 0.025 Uiso 1 1 calc R . . . .
C009 C 0.2462(2) -0.1243(3) 0.50103(5) 0.0219(3) Uani 1 1 d . . . . .
H009 H 0.139038 -0.091102 0.517922 0.026 Uiso 1 1 calc R . . . .
N00A N 1.1032(2) 0.6531(4) 0.61508(6) 0.0452(5) Uani 1 1 d . . . . .
C00B C 0.2344(2) -0.3185(3) 0.46542(6) 0.0222(4) Uani 1 1 d . . . . .
H00B H 0.119122 -0.413159 0.458043 0.027 Uiso 1 1 calc R . . . .
C00C C 0.5218(2) 1.2317(4) 0.70536(6) 0.0249(4) Uani 1 1 d . . . . .
H00C H 0.413939 1.316343 0.716537 0.030 Uiso 1 1 calc R . . . .
C00D C 0.9401(2) 0.6822(4) 0.61710(6) 0.0281(4) Uani 1 1 d . . . . .
C00E C 0.8454(2) 1.0720(4) 0.68736(6) 0.0259(4) Uani 1 1 d . . . . .
H00E H 0.976426 1.039637 0.685528 0.031 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C00C 1.7129(17) . ?
S1 C00E 1.7060(17) . ?
C002 C003 1.473(2) . ?
C002 C007 1.431(2) . ?
C002 C00E 1.374(2) . ?
C003 C008 1.346(2) . ?
C003 C00D 1.442(2) . ?
C004 C004 1.419(3) 3_656 ?
C004 C006 1.412(2) . ?
C004 C009 1.419(2) . ?
C005 C006 1.386(2) . ?
C005 C008 1.458(2) . ?
C005 C00B 1.430(2) 3_656 ?
C007 C00C 1.381(2) . ?
C009 C00B 1.366(2) . ?
N00A C00D 1.149(2) . ?

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
C00E S1 C00C 92.50(8) . . ?
C007 C002 C003 124.52(14) . . ?
C00E C002 C003 124.09(15) . . ?
C00E C002 C007 111.39(15) . . ?
C008 C003 C002 123.27(14) . . ?
C008 C003 C00D 122.65(15) . . ?
C00D C003 C002 114.05(14) . . ?
C006 C004 C004 119.03(17) . 3_656 ?
C006 C004 C009 122.29(14) . . ?
C009 C004 C004 118.68(18) . 3_656 ?
C006 C005 C008 116.48(14) . . ?
C006 C005 C00B 118.44(14) . 3_656 ?
C00B C005 C008 125.05(14) 3_656 . ?
C005 C006 C004 121.84(14) . . ?
C00C C007 C002 112.90(14) . . ?
C003 C008 C005 131.53(14) . . ?
C00B C009 C004 121.42(14) . . ?
C009 C00B C005 120.57(15) . 3_656 ?
C007 C00C S1 110.90(13) . . ?
N00A C00D C003 175.86(18) . . ?
C002 C00E S1 112.30(13) . . ?

_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 1.872
_oxdiff_exptl_absorpt_empirical_full_min 0.563
