# 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_1_nt0_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2095161'
loop_
_audit_author_name
_audit_author_address
'qingyang xu'
;East China University of Science and Technology
China
;
_audit_update_record             
;
2021-07-08 deposited with the CCDC.	2021-09-22 downloaded from the CCDC.
;
_audit_creation_date             2021-01-28
_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         '0.33(C13 H10 O S)'
_chemical_formula_sum            'C H N O S'
_chemical_formula_weight         75.09
_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'
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      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                   7.3300(12)
_cell_length_b                   20.189(3)
_cell_length_c                   6.9841(12)
_cell_angle_alpha                90
_cell_angle_beta                 101.016(6)
_cell_angle_gamma                90
_cell_volume                     1014.5(3)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    9518
_cell_measurement_temperature    282(2)
_cell_measurement_theta_max      68.37
_cell_measurement_theta_min      4.38
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.550
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.3279
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1662 before and 0.1064 after correction.
The Ratio of minimum to maximum transmission is 0.4354.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             456
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            12710
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.425
_diffrn_reflns_theta_min         4.380
_diffrn_ambient_temperature      282.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1695
_reflns_number_total             1819
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1819
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0591
_refine_ls_restrained_S_all      0.917
_refine_ls_shift/su_max          0.126
_refine_ls_shift/su_mean         0.021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1843
_refine_ls_wR_factor_ref         0.1935
_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:
 C00B(H00B,H00C), C00C(H00D,H00E)
2.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C009(H009), C00A(H00A), C00D(H00F), C00E(H00G), C00F(H00H)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.05269(6) 0.59591(2) 0.18637(7) 0.0527(3) Uani 1 1 d . . . . .
O002 O 0.6155(2) 0.51108(8) 0.2747(2) 0.0743(5) Uani 1 1 d . . . . .
C003 C 0.2538(2) 0.70992(8) 0.2427(2) 0.0412(5) Uani 1 1 d . . . . .
C004 C 0.26471(19) 0.63868(8) 0.24124(18) 0.0389(4) Uani 1 1 d . . . . .
C005 C 0.4604(3) 0.53469(9) 0.2579(2) 0.0503(5) Uani 1 1 d . . . . .
C006 C 0.4356(2) 0.60709(9) 0.2796(3) 0.0433(5) Uani 1 1 d . . . . .
C007 C 0.4204(2) 0.74695(9) 0.2894(2) 0.0469(5) Uani 1 1 d . . . . .
C008 C 0.0839(3) 0.74451(10) 0.1987(2) 0.0513(5) Uani 1 1 d . . . . .
H008 H -0.027073 0.721033 0.168894 0.062 Uiso 1 1 calc R . . . .
C009 C 0.5931(3) 0.71321(10) 0.3352(3) 0.0568(5) Uani 1 1 d . . . . .
H009 H 0.702713 0.737250 0.369891 0.068 Uiso 1 1 calc R . . . .
C00A C 0.5994(2) 0.64610(10) 0.3285(3) 0.0530(5) Uani 1 1 d . . . . .
H00A H 0.714132 0.624991 0.356827 0.064 Uiso 1 1 calc R . . . .
C00B C 0.2932(3) 0.49087(9) 0.2063(3) 0.0630(6) Uani 1 1 d . . . . .
H00B H 0.260463 0.487132 0.065405 0.076 Uiso 1 1 calc R . . . .
H00C H 0.325040 0.446934 0.258281 0.076 Uiso 1 1 calc R . . . .
C00C C 0.1267(3) 0.51544(9) 0.2822(3) 0.0586(5) Uani 1 1 d . . . . .
H00D H 0.157201 0.517740 0.423409 0.070 Uiso 1 1 calc R . . . .
H00E H 0.025294 0.484228 0.246639 0.070 Uiso 1 1 calc R . . . .
C00D C 0.4097(3) 0.81709(11) 0.2886(3) 0.0613(6) Uani 1 1 d . . . . .
H00F H 0.518372 0.841821 0.319501 0.074 Uiso 1 1 calc R . . . .
C00E C 0.0805(3) 0.81267(12) 0.1993(3) 0.0632(6) Uani 1 1 d . . . . .
H00G H -0.032896 0.834635 0.169656 0.076 Uiso 1 1 calc R . . . .
C00F C 0.2429(3) 0.84898(10) 0.2432(3) 0.0672(7) Uani 1 1 d . . . . .
H00H H 0.238512 0.895014 0.241911 0.081 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
S001 C004 1.7551(15) . ?
S001 C00C 1.801(2) . ?
O002 C005 1.217(2) . ?
C003 C004 1.441(3) . ?
C003 C007 1.416(2) . ?
C003 C008 1.409(2) . ?
C004 C006 1.385(2) . ?
C005 C006 1.484(2) . ?
C005 C00B 1.498(3) . ?
C006 C00A 1.422(2) . ?
C007 C009 1.419(3) . ?
C007 C00D 1.418(3) . ?
C008 H008 0.9300 . ?
C008 C00E 1.376(3) . ?
C009 H009 0.9300 . ?
C009 C00A 1.357(3) . ?
C00A H00A 0.9300 . ?
C00B H00B 0.9700 . ?
C00B H00C 0.9700 . ?
C00B C00C 1.505(3) . ?
C00C H00D 0.9700 . ?
C00C H00E 0.9700 . ?
C00D H00F 0.9300 . ?
C00D C00F 1.364(3) . ?
C00E H00G 0.9300 . ?
C00E C00F 1.381(3) . ?
C00F H00H 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C004 S001 C00C 99.87(8) . . ?
C004 C003 C008 122.77(16) . . ?
C007 C003 C004 118.81(15) . . ?
C007 C003 C008 118.42(17) . . ?
C003 C004 S001 116.40(11) . . ?
C006 C004 S001 123.08(14) . . ?
C006 C004 C003 120.52(15) . . ?
O002 C005 C006 120.41(19) . . ?
O002 C005 C00B 119.84(18) . . ?
C006 C005 C00B 119.70(16) . . ?
C004 C006 C005 123.89(17) . . ?
C004 C006 C00A 118.82(18) . . ?
C00A C006 C005 117.11(17) . . ?
C009 C007 C003 119.46(18) . . ?
C00D C007 C003 118.78(18) . . ?
C00D C007 C009 121.77(17) . . ?
C003 C008 H008 119.7 . . ?
C00E C008 C003 120.69(19) . . ?
C00E C008 H008 119.7 . . ?
C007 C009 H009 119.8 . . ?
C00A C009 C007 120.38(16) . . ?
C00A C009 H009 119.8 . . ?
C006 C00A H00A 119.0 . . ?
C009 C00A C006 121.94(17) . . ?
C009 C00A H00A 119.0 . . ?
C005 C00B H00B 108.8 . . ?
C005 C00B H00C 108.8 . . ?
H00B C00B H00C 107.7 . . ?
C00C C00B C005 113.68(16) . . ?
C00C C00B H00B 108.8 . . ?
C00C C00B H00C 108.8 . . ?
S001 C00C H00D 109.2 . . ?
S001 C00C H00E 109.2 . . ?
C00B C00C S001 111.94(14) . . ?
C00B C00C H00D 109.2 . . ?
C00B C00C H00E 109.2 . . ?
H00D C00C H00E 107.9 . . ?
C007 C00D H00F 119.4 . . ?
C00F C00D C007 121.24(19) . . ?
C00F C00D H00F 119.4 . . ?
C008 C00E H00G 119.5 . . ?
C008 C00E C00F 121.06(19) . . ?
C00F C00E H00G 119.5 . . ?
C00D C00F C00E 119.80(19) . . ?
C00D C00F H00H 120.1 . . ?
C00E C00F H00H 120.1 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
