# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_20191017ZH_NGD_SYWA3_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2121010'
loop_
_audit_author_name
_audit_author_address
'Yuwei Song'
;Nanjing Tech University
China
;
_audit_update_record             
;
2021-11-09 deposited with the CCDC.	2022-03-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H13 N S'
_chemical_formula_weight         311.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   4.0231(3)
_cell_length_b                   28.291(2)
_cell_length_c                   12.8877(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.515(4)
_cell_angle_gamma                90
_cell_volume                     1466.35(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    7370
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      53.87

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_F_000             648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.258
_shelx_estimated_absorpt_T_min   0.864
_shelx_estimated_absorpt_T_max   0.906
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11118
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.718
_diffrn_reflns_theta_max         52.991
_diffrn_reflns_theta_full        52.991
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             2560
_reflns_number_gt                2240
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0907P)²+5.8716P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2560
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0850
_refine_ls_wR_factor_ref         0.2383
_refine_ls_wR_factor_gt          0.2343
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4719(12) 0.44847(17) 0.8488(4) 0.0367(11) Uani 1 1 d . . . . .
C2 C 0.5986(14) 0.4270(2) 0.9430(4) 0.0439(12) Uani 1 1 d . . . . .
H2 H 0.568822 0.442125 1.007884 0.053 Uiso 1 1 calc R U . . .
C3 C 0.7588(13) 0.38562(19) 0.9385(4) 0.0421(12) Uani 1 1 d . . . . .
H3 H 0.847975 0.372268 1.000863 0.050 Uiso 1 1 calc R U . . .
C4 C 0.8007(12) 0.36051(17) 0.8419(4) 0.0351(11) Uani 1 1 d . . . . .
C5 C 0.9678(12) 0.31820(18) 0.8380(4) 0.0398(11) Uani 1 1 d . . . . .
H5 H 1.060947 0.305477 0.900460 0.048 Uiso 1 1 calc R U . . .
C6 C 1.0060(12) 0.29302(18) 0.7449(4) 0.0401(12) Uani 1 1 d . . . . .
C7 C 1.1738(13) 0.24904(18) 0.7407(4) 0.0428(12) Uani 1 1 d . . . . .
H7 H 1.267129 0.235760 0.802550 0.051 Uiso 1 1 calc R U . . .
C8 C 1.2032(13) 0.22551(18) 0.6491(5) 0.0479(13) Uani 1 1 d . . . . .
H8 H 1.314923 0.195949 0.647538 0.057 Uiso 1 1 calc R U . . .
C9 C 1.0672(13) 0.24514(18) 0.5561(4) 0.0443(12) Uani 1 1 d . . . . .
H9 H 1.087617 0.228684 0.492345 0.053 Uiso 1 1 calc R U . . .
C10 C 0.9071(13) 0.28761(18) 0.5580(4) 0.0410(12) Uani 1 1 d . . . . .
H10 H 0.817999 0.300403 0.495092 0.049 Uiso 1 1 calc R U . . .
C11 C 0.8706(12) 0.31304(17) 0.6515(4) 0.0363(11) Uani 1 1 d . . . . .
C12 C 0.7058(12) 0.35717(18) 0.6543(4) 0.0364(11) Uani 1 1 d . . . . .
H12 H 0.617015 0.370518 0.591821 0.044 Uiso 1 1 calc R U . . .
C13 C 0.6729(12) 0.38103(17) 0.7469(4) 0.0346(11) Uani 1 1 d . . . . .
C14 C 0.5107(11) 0.42554(17) 0.7549(4) 0.0331(10) Uani 1 1 d . . . . .
C15 C 0.2272(12) 0.50252(16) 0.7493(4) 0.0343(10) Uani 1 1 d . . . . .
C16 C 0.0604(12) 0.54599(17) 0.7191(4) 0.0364(11) Uani 1 1 d . . . . .
C17 C 0.0399(13) 0.56173(19) 0.6155(4) 0.0409(12) Uani 1 1 d . . . . .
H17 H 0.129699 0.543132 0.561664 0.049 Uiso 1 1 calc R U . . .
C18 C -0.1121(13) 0.60452(18) 0.5928(4) 0.0423(12) Uani 1 1 d . . . . .
H18 H -0.127440 0.615233 0.523003 0.051 Uiso 1 1 calc R U . . .
C19 C -0.2420(13) 0.63183(19) 0.6712(5) 0.0479(13) Uani 1 1 d . . . . .
H19 H -0.341552 0.661486 0.655250 0.058 Uiso 1 1 calc R U . . .
C20 C -0.2270(14) 0.6162(2) 0.7714(5) 0.0479(13) Uani 1 1 d . . . . .
H20 H -0.321500 0.634779 0.824380 0.057 Uiso 1 1 calc R U . . .
C21 C -0.0783(13) 0.57409(19) 0.7968(4) 0.0434(12) Uani 1 1 d . . . . .
H21 H -0.068850 0.563855 0.867002 0.052 Uiso 1 1 calc R U . . .
N1 N 0.3103(10) 0.49114(14) 0.8447(3) 0.0374(10) Uani 1 1 d . . . . .
S1 S 0.3411(3) 0.46024(4) 0.65631(9) 0.0360(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.372(6) . ?
C1 C14 1.386(7) . ?
C1 C2 1.437(7) . ?
C2 C3 1.339(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.446(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(7) . ?
C4 C13 1.439(6) . ?
C5 C6 1.407(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.417(7) . ?
C6 C11 1.426(7) . ?
C7 C8 1.363(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.417(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.364(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.414(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.414(7) . ?
C12 C13 1.380(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.423(7) . ?
C14 S1 1.732(5) . ?
C15 N1 1.306(6) . ?
C15 C16 1.449(7) . ?
C15 S1 1.763(5) . ?
C16 C17 1.408(7) . ?
C16 C21 1.405(7) . ?
C17 C18 1.384(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.365(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.368(8) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?

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
N1 C1 C14 116.3(4) . . ?
N1 C1 C2 124.1(4) . . ?
C14 C1 C2 119.6(5) . . ?
C3 C2 C1 119.6(5) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 122.3(5) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C5 C4 C13 119.0(4) . . ?
C5 C4 C3 121.9(4) . . ?
C13 C4 C3 119.2(4) . . ?
C4 C5 C6 122.5(5) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C7 122.7(5) . . ?
C5 C6 C11 118.1(5) . . ?
C7 C6 C11 119.2(5) . . ?
C8 C7 C6 121.0(5) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 120.0(5) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 120.1(5) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 121.6(5) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C12 C11 C10 122.0(5) . . ?
C12 C11 C6 119.9(4) . . ?
C10 C11 C6 118.1(5) . . ?
C13 C12 C11 120.6(5) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 123.4(4) . . ?
C12 C13 C4 119.9(5) . . ?
C14 C13 C4 116.7(4) . . ?
C1 C14 C13 122.7(4) . . ?
C1 C14 S1 108.9(4) . . ?
C13 C14 S1 128.3(4) . . ?
N1 C15 C16 124.6(4) . . ?
N1 C15 S1 114.1(4) . . ?
C16 C15 S1 121.3(4) . . ?
C17 C16 C21 118.8(5) . . ?
C17 C16 C15 122.6(5) . . ?
C21 C16 C15 118.6(5) . . ?
C18 C17 C16 119.4(5) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 120.4(5) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 120.0(5) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 121.1(5) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C16 120.1(5) . . ?
C20 C21 H21 120.0 . . ?
C16 C21 H21 120.0 . . ?
C15 N1 C1 111.3(4) . . ?
C14 S1 C15 89.4(2) . . ?

_refine_diff_density_max         0.998
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.088



####################################################################### 
# 
# 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_Pna2_a
_database_code_depnum_ccdc_archive 'CCDC 2121012'
loop_
_audit_author_name
_audit_author_address
'Yuwei Song'
;Nanjing Tech University
China
;
_audit_update_record             
;
2021-11-09 deposited with the CCDC.	2022-03-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H9 N S'
_chemical_formula_weight         211.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   16.1420(19)
_cell_length_b                   11.0866(14)
_cell_length_c                   5.7979(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1037.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3468
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      28.02

_exptl_crystal_description       plate
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_F_000             440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.272
_shelx_estimated_absorpt_T_min   0.948
_shelx_estimated_absorpt_T_max   0.948
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON 100'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8640
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.229
_diffrn_reflns_theta_max         28.457
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             2554
_reflns_number_gt                1960
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.785
_reflns_Friedel_fraction_max     0.945
_reflns_Friedel_fraction_full    0.965

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0456P)²+0.6681P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 623 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2554
_refine_ls_number_parameters     248
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0650
_refine_ls_wR_factor_ref         0.1561
_refine_ls_wR_factor_gt          0.1433
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

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_1 S 0.59791(10) 0.49176(14) 0.2484(6) 0.0374(5) Uani 0.599(3) 1 d . . P A 1
N1_1 N 0.6326(4) 0.3926(6) 0.6444(13) 0.0339(14) Uani 0.599(3) 1 d . . P A 1
C1_1 C 0.6844(4) 0.4915(5) 0.6167(12) 0.0306(17) Uani 0.599(3) 1 d G . P A 1
C2_1 C 0.7441(5) 0.5257(8) 0.7766(11) 0.044(3) Uani 0.599(3) 1 d G . P A 1
H2_1 H 0.750066 0.482687 0.913295 0.053 Uiso 0.599(3) 1 calc R U P A 1
C3_1 C 0.7950(6) 0.6242(10) 0.7321(18) 0.041(3) Uani 0.599(3) 1 d G . P A 1
H3_1 H 0.834908 0.647075 0.839059 0.049 Uiso 0.599(3) 1 calc R U P A 1
C4_1 C 0.7861(7) 0.6884(9) 0.528(2) 0.047(6) Uani 0.599(3) 1 d G . P A 1
H4_1 H 0.820096 0.754347 0.497973 0.056 Uiso 0.599(3) 1 calc R U P A 1
C5_1 C 0.7264(6) 0.6542(7) 0.3679(14) 0.044(3) Uani 0.599(3) 1 d G . P A 1
H5_1 H 0.720442 0.697230 0.231122 0.053 Uiso 0.599(3) 1 calc R U P A 1
C6_1 C 0.6755(4) 0.5557(6) 0.4123(11) 0.032(2) Uani 0.599(3) 1 d G . P A 1
C7_1 C 0.5832(8) 0.3807(10) 0.463(3) 0.033(3) Uani 0.599(3) 1 d . . P A 1
C8_1 C 0.5202(8) 0.2856(10) 0.440(2) 0.032(2) Uani 0.599(3) 1 d . . P A 1
C9_1 C 0.5109(6) 0.2024(12) 0.6190(19) 0.044(2) Uani 0.599(3) 1 d . . P A 1
H9_1 H 0.544673 0.206310 0.748778 0.053 Uiso 0.599(3) 1 calc R U P A 1
C10_1 C 0.4525(11) 0.1164(16) 0.601(4) 0.050(4) Uani 0.599(3) 1 d . . P A 1
H10_1 H 0.444838 0.062023 0.721605 0.060 Uiso 0.599(3) 1 calc R U P A 1
C11_1 C 0.4031(13) 0.108(2) 0.403(4) 0.056(8) Uani 0.599(3) 1 d . . P A 1
H11_1 H 0.363681 0.047218 0.390862 0.067 Uiso 0.599(3) 1 calc R U P A 1
C12_1 C 0.4127(12) 0.1897(17) 0.225(3) 0.054(4) Uani 0.599(3) 1 d . . P A 1
H12_1 H 0.379607 0.184872 0.094185 0.065 Uiso 0.599(3) 1 calc R U P A 1
C13_1 C 0.4723(6) 0.2788(8) 0.244(2) 0.044(2) Uani 0.599(3) 1 d . . P A 1
H13_1 H 0.479975 0.333965 0.125469 0.053 Uiso 0.599(3) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1_1 C6_1 1.725(5) . ?
S1_1 C7_1 1.764(14) . ?
N1_1 C7_1 1.329(16) . ?
N1_1 C1_1 1.388(9) . ?
C1_1 C2_1 1.3900 . ?
C1_1 C6_1 1.3900 . ?
C2_1 C3_1 1.3900 . ?
C2_1 H2_1 0.9300 . ?
C3_1 C4_1 1.3900 . ?
C3_1 H3_1 0.9300 . ?
C4_1 C5_1 1.3900 . ?
C4_1 H4_1 0.9300 . ?
C5_1 C6_1 1.3900 . ?
C5_1 H5_1 0.9300 . ?
C7_1 C8_1 1.471(16) . ?
C8_1 C13_1 1.377(15) . ?
C8_1 C9_1 1.395(15) . ?
C9_1 C10_1 1.344(18) . ?
C9_1 H9_1 0.9300 . ?
C10_1 C11_1 1.40(2) . ?
C10_1 H10_1 0.9300 . ?
C11_1 C12_1 1.38(2) . ?
C11_1 H11_1 0.9300 . ?
C12_1 C13_1 1.384(15) . ?
C12_1 H12_1 0.9300 . ?
C13_1 H13_1 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
C6_1 S1_1 C7_1 89.8(5) . . ?
C7_1 N1_1 C1_1 110.4(9) . . ?
N1_1 C1_1 C2_1 123.8(7) . . ?
N1_1 C1_1 C6_1 116.2(7) . . ?
C2_1 C1_1 C6_1 120.0 . . ?
C3_1 C2_1 C1_1 120.0 . . ?
C3_1 C2_1 H2_1 120.0 . . ?
C1_1 C2_1 H2_1 120.0 . . ?
C2_1 C3_1 C4_1 120.0 . . ?
C2_1 C3_1 H3_1 120.0 . . ?
C4_1 C3_1 H3_1 120.0 . . ?
C3_1 C4_1 C5_1 120.0 . . ?
C3_1 C4_1 H4_1 120.0 . . ?
C5_1 C4_1 H4_1 120.0 . . ?
C6_1 C5_1 C4_1 120.0 . . ?
C6_1 C5_1 H5_1 120.0 . . ?
C4_1 C5_1 H5_1 120.0 . . ?
C5_1 C6_1 C1_1 120.0 . . ?
C5_1 C6_1 S1_1 130.5(5) . . ?
C1_1 C6_1 S1_1 109.5(5) . . ?
N1_1 C7_1 C8_1 123.7(13) . . ?
N1_1 C7_1 S1_1 114.1(8) . . ?
C8_1 C7_1 S1_1 122.1(11) . . ?
C13_1 C8_1 C9_1 121.1(13) . . ?
C13_1 C8_1 C7_1 120.0(12) . . ?
C9_1 C8_1 C7_1 119.0(14) . . ?
C10_1 C9_1 C8_1 119.2(12) . . ?
C10_1 C9_1 H9_1 120.4 . . ?
C8_1 C9_1 H9_1 120.4 . . ?
C9_1 C10_1 C11_1 120.5(17) . . ?
C9_1 C10_1 H10_1 119.7 . . ?
C11_1 C10_1 H10_1 119.8 . . ?
C12_1 C11_1 C10_1 120.3(19) . . ?
C12_1 C11_1 H11_1 119.8 . . ?
C10_1 C11_1 H11_1 119.8 . . ?
C11_1 C12_1 C13_1 119.1(14) . . ?
C11_1 C12_1 H12_1 120.5 . . ?
C13_1 C12_1 H12_1 120.5 . . ?
C8_1 C13_1 C12_1 119.8(12) . . ?
C8_1 C13_1 H13_1 120.1 . . ?
C12_1 C13_1 H13_1 120.1 . . ?

_refine_diff_density_max         0.210
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.048



####################################################################### 
# 
# 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_NGD_SYW_A2_0m_5
_database_code_depnum_ccdc_archive 'CCDC 2121011'
loop_
_audit_author_name
_audit_author_address
'Yuwei Song'
;Nanjing Tech University
China
;
_audit_update_record             
;
2021-11-09 deposited with the CCDC.	2022-03-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H11 N S'
_chemical_formula_sum            'C17 H11 N S'
_chemical_formula_weight         261.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   11.7214(6)
_cell_length_b                   3.8718(2)
_cell_length_c                   13.6211(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.355(3)
_cell_angle_gamma                90
_cell_volume                     616.38(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    3146
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      48.85

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_F_000             272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.422
_shelx_estimated_absorpt_T_min   0.764
_shelx_estimated_absorpt_T_max   0.871
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  \"i1/4\"Y
_exptl_absorpt_correction_T_max  \"i1/4\"Y
_exptl_absorpt_process_details   ï1/4Ÿ
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            1261
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.831
_diffrn_reflns_theta_max         52.970
_diffrn_reflns_theta_full        52.970
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             1261
_reflns_number_gt                1047
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0744P)²+0.6220P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1261
_refine_ls_number_parameters     285
_refine_ls_number_restraints     1317
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.1489
_refine_ls_wR_factor_gt          0.1388
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      0.766
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.41284(10) 0.750000 0.58655(9) 0.0406(4) Uani 1 2 d DS TU P . .
N1 N 0.2229(14) 0.509(7) 0.6320(8) 0.0323(19) Uani 0.247(3) 1 d D U P A -1
C1 C 0.2283(10) 0.577(3) 0.4542(5) 0.0341(18) Uani 0.247(3) 1 d DG U P A -1
C2 C 0.1197(9) 0.437(3) 0.4351(6) 0.0342(18) Uani 0.247(3) 1 d DG U P A -1
H2 H 0.079474 0.347971 0.487628 0.041 Uiso 0.247(3) 1 calc R U P A -1
C3 C 0.0699(7) 0.426(3) 0.3392(7) 0.038(2) Uani 0.247(3) 1 d DG U P A -1
H3 H -0.004368 0.330342 0.326227 0.046 Uiso 0.247(3) 1 calc R U P A -1
C4 C 0.1286(7) 0.556(3) 0.2624(5) 0.039(2) Uani 0.247(3) 1 d DG U P A -1
H4 H 0.094611 0.548722 0.196877 0.047 Uiso 0.247(3) 1 calc R U P A -1
C5 C 0.2372(7) 0.696(3) 0.2814(6) 0.039(2) Uani 0.247(3) 1 d DG U P A -1
H5 H 0.277431 0.784732 0.228928 0.046 Uiso 0.247(3) 1 calc R U P A -1
C6 C 0.2871(7) 0.707(3) 0.3773(7) 0.035(2) Uani 0.247(3) 1 d DG U P A -1
H6 H 0.361274 0.802363 0.390330 0.042 Uiso 0.247(3) 1 calc R U P A -1
C7 C 0.2786(11) 0.595(6) 0.5570(8) 0.0314(17) Uani 0.247(3) 1 d D U P A -1
C8 C 0.3953(10) 0.720(4) 0.7088(5) 0.0323(17) Uani 0.247(3) 1 d DG U P A -1
C9 C 0.2893(9) 0.570(3) 0.7198(5) 0.0318(18) Uani 0.247(3) 1 d DG U P A -1
C10 C 0.2556(7) 0.499(2) 0.8133(6) 0.0341(17) Uani 0.247(3) 1 d DG U P A -1
C11 C 0.3279(7) 0.579(3) 0.8959(5) 0.0378(18) Uani 0.247(3) 1 d DG U P A -1
C12 C 0.4338(7) 0.729(3) 0.8849(5) 0.0385(19) Uani 0.247(3) 1 d DG U P A -1
H12 H 0.483218 0.783337 0.941311 0.046 Uiso 0.247(3) 1 calc R U P A -1
C13 C 0.4676(8) 0.800(4) 0.7913(6) 0.039(2) Uani 0.247(3) 1 d DG U P A -1
H13 H 0.539982 0.902381 0.783790 0.047 Uiso 0.247(3) 1 calc R U P A -1
C14 C 0.1484(9) 0.329(3) 0.8264(8) 0.035(2) Uani 0.247(3) 1 d D U P A -1
H14 H 0.100219 0.258264 0.770773 0.042 Uiso 0.247(3) 1 calc R U P A -1
C15 C 0.1163(8) 0.270(7) 0.9208(7) 0.040(2) Uani 0.247(3) 1 d D U P A -1
H15 H 0.044632 0.163092 0.928920 0.048 Uiso 0.247(3) 1 calc R U P A -1
C16 C 0.1858(9) 0.361(3) 1.0039(8) 0.042(2) Uani 0.247(3) 1 d D U P A -1
H16 H 0.162571 0.317605 1.068005 0.050 Uiso 0.247(3) 1 calc R U P A -1
C17 C 0.2912(9) 0.520(3) 0.9907(8) 0.0395(18) Uani 0.247(3) 1 d D U P A -1
H17 H 0.338860 0.588424 1.046804 0.047 Uiso 0.247(3) 1 calc R U P A -1
N1A N 0.2226(14) 0.538(7) 0.6451(8) 0.0321(19) Uani 0.253(3) 1 d D U P A -2
C1A C 0.2250(9) 0.522(3) 0.4661(5) 0.0335(17) Uani 0.253(3) 1 d DG U P A -2
C2A C 0.1150(9) 0.387(3) 0.4556(5) 0.0346(19) Uani 0.253(3) 1 d DG U P A -2
H2A H 0.073866 0.348248 0.512071 0.042 Uiso 0.253(3) 1 calc R U P A -2
C3A C 0.0652(7) 0.307(3) 0.3625(6) 0.037(2) Uani 0.253(3) 1 d DG U P A -2
H3A H -0.010008 0.214504 0.355303 0.045 Uiso 0.253(3) 1 calc R U P A -2
C4A C 0.1254(7) 0.364(3) 0.2799(5) 0.038(2) Uani 0.253(3) 1 d DG U P A -2
H4A H 0.091351 0.309274 0.216246 0.046 Uiso 0.253(3) 1 calc R U P A -2
C5A C 0.2354(7) 0.499(3) 0.2904(6) 0.0378(19) Uani 0.253(3) 1 d DG U P A -2
H5A H 0.276585 0.537788 0.233956 0.045 Uiso 0.253(3) 1 calc R U P A -2
C6A C 0.2853(7) 0.579(3) 0.3835(7) 0.0374(19) Uani 0.253(3) 1 d DG U P A -2
H6A H 0.360461 0.671535 0.390723 0.045 Uiso 0.253(3) 1 calc R U P A -2
C7A C 0.2753(11) 0.605(6) 0.5663(8) 0.0307(17) Uani 0.253(3) 1 d D U P A -2
C8A C 0.3961(10) 0.773(4) 0.7115(5) 0.0325(17) Uani 0.253(3) 1 d DG U P A -2
C9A C 0.2894(8) 0.641(3) 0.7295(5) 0.0328(17) Uani 0.253(3) 1 d DG U P A -2
C10A C 0.2558(6) 0.630(3) 0.8252(5) 0.0365(17) Uani 0.253(3) 1 d DG U P A -2
C11A C 0.3289(7) 0.751(3) 0.9027(4) 0.0352(17) Uani 0.253(3) 1 d DG U P A -2
C12A C 0.4356(7) 0.883(3) 0.8847(5) 0.037(2) Uani 0.253(3) 1 d DG U P A -2
H12A H 0.485549 0.965801 0.937703 0.044 Uiso 0.253(3) 1 calc R U P A -2
C13A C 0.4692(8) 0.894(3) 0.7890(6) 0.036(2) Uani 0.253(3) 1 d DG U P A -2
H13A H 0.542114 0.984507 0.776692 0.044 Uiso 0.253(3) 1 calc R U P A -2
C14A C 0.1482(10) 0.476(4) 0.8464(8) 0.0370(19) Uani 0.253(3) 1 d D U P A -2
H14A H 0.098268 0.387001 0.794222 0.044 Uiso 0.253(3) 1 calc R U P A -2
C15A C 0.1172(10) 0.457(4) 0.9432(8) 0.041(2) Uani 0.253(3) 1 d D U P A -2
H15A H 0.046631 0.353851 0.957055 0.049 Uiso 0.253(3) 1 calc R U P A -2
C16A C 0.1910(9) 0.592(3) 1.0204(8) 0.039(2) Uani 0.253(3) 1 d D U P A -2
H16A H 0.171130 0.573313 1.086510 0.047 Uiso 0.253(3) 1 calc R U P A -2
C17A C 0.2936(8) 0.754(10) 0.9999(6) 0.0403(18) Uani 0.253(3) 1 d D U P A -2
H17A H 0.339261 0.866091 1.051082 0.048 Uiso 0.253(3) 1 calc R U P A -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C8 1.697(6) . ?
S1 C7 1.703(11) . ?
S1 C7A 1.709(11) . ?
S1 C8A 1.730(6) . ?
N1 C7 1.297(12) . ?
N1 C9 1.397(10) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 C7 1.479(10) . ?
C2 C3 1.3900 . ?
C2 H2 0.9500 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C10 C14 1.442(10) . ?
C11 C12 1.3900 . ?
C11 C17 1.410(10) . ?
C12 C13 1.3900 . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.386(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.403(12) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
N1A C7A 1.304(12) . ?
N1A C9A 1.400(10) . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C1A C7A 1.480(10) . ?
C2A C3A 1.3900 . ?
C2A H2A 0.9500 . ?
C3A C4A 1.3900 . ?
C3A H3A 0.9500 . ?
C4A C5A 1.3900 . ?
C4A H4A 0.9500 . ?
C5A C6A 1.3900 . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C8A C9A 1.3900 . ?
C8A C13A 1.3900 . ?
C9A C10A 1.3900 . ?
C10A C11A 1.3900 . ?
C10A C14A 1.445(10) . ?
C11A C12A 1.3900 . ?
C11A C17A 1.416(9) . ?
C12A C13A 1.3900 . ?
C12A H12A 0.9500 . ?
C13A H13A 0.9500 . ?
C14A C15A 1.397(11) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.410(12) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.404(15) . ?
C16A H16A 0.9500 . ?
C17A H17A 0.9500 . ?

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
C8 S1 C7 91.7(5) . . ?
C7A S1 C8A 90.0(5) . . ?
C7 N1 C9 110.5(10) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 C7 119.3(7) . . ?
C6 C1 C7 120.7(7) . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
N1 C7 C1 123.0(10) . . ?
N1 C7 S1 114.5(9) . . ?
C1 C7 S1 122.4(9) . . ?
C9 C8 C13 120.0 . . ?
C9 C8 S1 108.1(5) . . ?
C13 C8 S1 131.8(5) . . ?
C8 C9 C10 120.0 . . ?
C8 C9 N1 115.0(7) . . ?
C10 C9 N1 125.0(7) . . ?
C11 C10 C9 120.0 . . ?
C11 C10 C14 119.0(6) . . ?
C9 C10 C14 120.9(6) . . ?
C10 C11 C12 120.0 . . ?
C10 C11 C17 119.7(6) . . ?
C12 C11 C17 120.2(6) . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
C15 C14 C10 119.4(9) . . ?
C15 C14 H14 120.3 . . ?
C10 C14 H14 120.3 . . ?
C14 C15 C16 122.0(11) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C17 118.4(10) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 H16 120.8 . . ?
C16 C17 C11 121.4(9) . . ?
C16 C17 H17 119.3 . . ?
C11 C17 H17 119.3 . . ?
C7A N1A C9A 110.4(10) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C7A 118.6(7) . . ?
C6A C1A C7A 121.4(7) . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
N1A C7A C1A 122.4(9) . . ?
N1A C7A S1 115.6(8) . . ?
C1A C7A S1 121.6(8) . . ?
C9A C8A C13A 120.0 . . ?
C9A C8A S1 109.0(5) . . ?
C13A C8A S1 131.0(5) . . ?
C8A C9A C10A 120.0 . . ?
C8A C9A N1A 114.5(7) . . ?
C10A C9A N1A 125.5(7) . . ?
C9A C10A C11A 120.0 . . ?
C9A C10A C14A 120.9(6) . . ?
C11A C10A C14A 119.0(6) . . ?
C12A C11A C10A 120.0 . . ?
C12A C11A C17A 119.5(8) . . ?
C10A C11A C17A 120.4(8) . . ?
C13A C12A C11A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C12A C13A C8A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C8A C13A H13A 120.0 . . ?
C15A C14A C10A 120.3(9) . . ?
C15A C14A H14A 119.9 . . ?
C10A C14A H14A 119.9 . . ?
C14A C15A C16A 119.7(10) . . ?
C14A C15A H15A 120.1 . . ?
C16A C15A H15A 120.1 . . ?
C17A C16A C15A 120.3(10) . . ?
C17A C16A H16A 119.9 . . ?
C15A C16A H16A 119.9 . . ?
C16A C17A C11A 119.8(14) . . ?
C16A C17A H17A 120.1 . . ?
C11A C17A H17A 120.1 . . ?

_refine_diff_density_max         0.263
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.052



# start Validation Reply Form
_vrf_PLAT088_NGD_SYW_A2_0m_5     
;
PROBLEM: Poor Data / Parameter Ratio ....................       4.42 Note  
RESPONSE: Disorder increases parameters
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane: ethanol = 1:3'
