# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_sna283benzil_thiophene_toluene
_database_code_depnum_ccdc_archive 'CCDC 2073080'
loop_
_audit_author_name
_audit_author_address
'Suguru Ito'
;Yokohama National University
Japan
;
_audit_update_record             
;
2021-03-25 deposited with the CCDC.	2021-06-10 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C31 H20 N4 S2'
_chemical_formula_moiety         'C31 H20 N4 S2'
_chemical_formula_weight         512.65
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.49993(15)
_cell_length_b                   11.00975(13)
_cell_length_c                   12.68737(15)
_cell_angle_alpha                112.8095(11)
_cell_angle_beta                 91.4574(11)
_cell_angle_gamma                109.9161(12)
_cell_volume                     1249.96(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17698
_cell_measurement_theta_min      3.86
_cell_measurement_theta_max      76.14
_cell_measurement_temperature    223
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.046
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             532.00
_exptl_absorpt_coefficient_mu    2.148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_T_max  0.906

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      223
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            28281
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_theta_max         68.248
_diffrn_reflns_theta_min         3.844
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             4555
_reflns_number_gt                4185
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.1022
_refine_ls_wR_factor_gt          0.1001
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4555
_refine_ls_number_parameters     334
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0512P)²+0.4101P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.29301(4) 0.44051(5) 0.58334(4) 0.03964(13) Uani 1 1 d . . . . .
S2 S 0.82088(5) 0.88360(5) 0.92137(4) 0.04330(14) Uani 1 1 d . . . . .
N1 N 0.27125(13) 0.76999(14) 0.44288(11) 0.0295(3) Uani 1 1 d . . . . .
N2 N 0.44087(13) 0.76984(14) 0.34132(11) 0.0329(3) Uani 1 1 d . . . . .
N3 N 0.30541(13) 0.54156(15) 0.51683(12) 0.0349(3) Uani 1 1 d . . . . .
N4 N 0.43797(14) 0.52341(15) 0.67216(12) 0.0351(3) Uani 1 1 d . . . . .
C1 C 0.22174(16) 0.76035(17) 0.33590(12) 0.0302(3) Uani 1 1 d . . . . .
C2 C 0.32905(16) 0.76181(17) 0.27547(13) 0.0314(3) Uani 1 1 d . . . . .
C3 C 0.40296(15) 0.77340(16) 0.44009(13) 0.0298(3) Uani 1 1 d . . . . .
C4 C 0.20695(16) 0.78917(17) 0.54345(13) 0.0301(3) Uani 1 1 d . . . . .
C5 C 0.07822(17) 0.6918(2) 0.53688(15) 0.0380(4) Uani 1 1 d . . . . .
H5 H 0.0303 0.6141 0.4658 0.046 Uiso 1 1 calc R U . . .
C6 C 0.02134(19) 0.7106(2) 0.63649(16) 0.0480(5) Uani 1 1 d . . . . .
H6 H -0.0667 0.6463 0.6327 0.058 Uiso 1 1 calc R U . . .
C7 C 0.0930(2) 0.8229(2) 0.74118(16) 0.0491(5) Uani 1 1 d . . . . .
H7 H 0.0543 0.8337 0.8087 0.059 Uiso 1 1 calc R U . . .
C8 C 0.2212(2) 0.9195(2) 0.74739(15) 0.0453(4) Uani 1 1 d . . . . .
H8 H 0.2698 0.9956 0.8190 0.054 Uiso 1 1 calc R U . . .
C9 C 0.27840(17) 0.90419(18) 0.64781(14) 0.0363(4) Uani 1 1 d . . . . .
H9 H 0.3646 0.9711 0.6511 0.044 Uiso 1 1 calc R U . . .
C10 C 0.08007(16) 0.74895(18) 0.30471(14) 0.0337(3) Uani 1 1 d . . . . .
C11 C -0.0138(2) 0.6242(2) 0.21672(17) 0.0501(5) Uani 1 1 d . . . . .
H11 H 0.0122 0.5465 0.1787 0.060 Uiso 1 1 calc R U . . .
C12 C -0.1454(2) 0.6141(3) 0.1851(2) 0.0666(7) Uani 1 1 d . . . . .
H12 H -0.2081 0.5300 0.1251 0.080 Uiso 1 1 calc R U . . .
C13 C -0.1848(2) 0.7267(3) 0.2410(2) 0.0710(8) Uani 1 1 d . . . . .
H13 H -0.2745 0.7192 0.2195 0.085 Uiso 1 1 calc R U . . .
C14 C -0.0933(2) 0.8495(3) 0.3279(2) 0.0603(6) Uani 1 1 d . . . . .
H14 H -0.1202 0.9266 0.3656 0.072 Uiso 1 1 calc R U . . .
C15 C 0.03858(19) 0.8610(2) 0.36068(16) 0.0430(4) Uani 1 1 d . . . . .
H15 H 0.1003 0.9453 0.4213 0.052 Uiso 1 1 calc R U . . .
C16 C 0.34014(18) 0.75937(18) 0.15880(14) 0.0361(4) Uani 1 1 d . . . . .
C17 C 0.4435(2) 0.7233(3) 0.10452(17) 0.0557(5) Uani 1 1 d . . . . .
H17 H 0.5016 0.6967 0.1409 0.067 Uiso 1 1 calc R U . . .
C18 C 0.4623(2) 0.7259(3) -0.00247(19) 0.0689(7) Uani 1 1 d . . . . .
H18 H 0.5324 0.7007 -0.0382 0.083 Uiso 1 1 calc R U . . .
C19 C 0.3781(3) 0.7654(3) -0.05635(19) 0.0686(7) Uani 1 1 d . . . . .
H19 H 0.3930 0.7713 -0.1273 0.082 Uiso 1 1 calc R U . . .
C20 C 0.2724(3) 0.7961(3) -0.00587(19) 0.0759(8) Uani 1 1 d . . . . .
H20 H 0.2120 0.8186 -0.0442 0.091 Uiso 1 1 calc R U . . .
C21 C 0.2540(3) 0.7943(2) 0.10161(17) 0.0583(6) Uani 1 1 d . . . . .
H21 H 0.1820 0.8170 0.1359 0.070 Uiso 1 1 calc R U . . .
C22 C 0.48335(15) 0.76564(17) 0.53223(13) 0.0305(3) Uani 1 1 d . . . . .
C23 C 0.42871(15) 0.64949(16) 0.56402(13) 0.0288(3) Uani 1 1 d . . . . .
C24 C 0.50606(16) 0.63870(17) 0.65227(13) 0.0293(3) Uani 1 1 d . . . . .
C25 C 0.64060(16) 0.74328(17) 0.71048(13) 0.0310(3) Uani 1 1 d . . . . .
C26 C 0.68975(17) 0.85163(18) 0.67534(15) 0.0366(4) Uani 1 1 d . . . . .
H26 H 0.7785 0.9215 0.7106 0.044 Uiso 1 1 calc R U . . .
C27 C 0.61288(17) 0.86304(18) 0.58848(14) 0.0360(4) Uani 1 1 d . . . . .
H27 H 0.6523 0.9402 0.5689 0.043 Uiso 1 1 calc R U . . .
C28 C 0.71800(16) 0.73277(18) 0.80205(13) 0.0323(3) Uani 1 1 d . . . . .
C29 C 0.72000(18) 0.60995(19) 0.80974(14) 0.0378(4) Uani 1 1 d . . . . .
H29 H 0.6714 0.5165 0.7533 0.045 Uiso 1 1 calc R U . . .
C30 C 0.8056(2) 0.6459(2) 0.91455(16) 0.0469(4) Uani 1 1 d . . . . .
H30 H 0.8192 0.5774 0.9353 0.056 Uiso 1 1 calc R U . . .
C31 C 0.86568(19) 0.7874(2) 0.98159(16) 0.0463(4) Uani 1 1 d . . . . .
H31 H 0.9253 0.8278 1.0532 0.056 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N4 1.6089(14) . ?
S1 N3 1.6128(14) . ?
S2 C31 1.696(2) . ?
S2 C28 1.7210(17) . ?
N1 C3 1.3724(19) . ?
N1 C1 1.3922(19) . ?
N1 C4 1.4355(19) . ?
N2 C3 1.315(2) . ?
N2 C2 1.381(2) . ?
N3 C23 1.344(2) . ?
N4 C24 1.351(2) . ?
C1 C2 1.378(2) . ?
C1 C10 1.480(2) . ?
C2 C16 1.478(2) . ?
C3 C22 1.471(2) . ?
C4 C5 1.386(2) . ?
C4 C9 1.386(2) . ?
C5 C6 1.384(2) . ?
C5 H5 0.9400 . ?
C6 C7 1.379(3) . ?
C6 H6 0.9400 . ?
C7 C8 1.380(3) . ?
C7 H7 0.9400 . ?
C8 C9 1.388(2) . ?
C8 H8 0.9400 . ?
C9 H9 0.9400 . ?
C10 C15 1.385(3) . ?
C10 C11 1.392(3) . ?
C11 C12 1.384(3) . ?
C11 H11 0.9400 . ?
C12 C13 1.376(4) . ?
C12 H12 0.9400 . ?
C13 C14 1.368(4) . ?
C13 H13 0.9400 . ?
C14 C15 1.385(3) . ?
C14 H14 0.9400 . ?
C15 H15 0.9400 . ?
C16 C21 1.383(3) . ?
C16 C17 1.389(3) . ?
C17 C18 1.386(3) . ?
C17 H17 0.9400 . ?
C18 C19 1.379(4) . ?
C18 H18 0.9400 . ?
C19 C20 1.372(4) . ?
C19 H19 0.9400 . ?
C20 C21 1.389(3) . ?
C20 H20 0.9400 . ?
C21 H21 0.9400 . ?
C22 C27 1.368(2) . ?
C22 C23 1.428(2) . ?
C23 C24 1.432(2) . ?
C24 C25 1.431(2) . ?
C25 C26 1.376(2) . ?
C25 C28 1.464(2) . ?
C26 C27 1.419(2) . ?
C26 H26 0.9400 . ?
C27 H27 0.9400 . ?
C28 C29 1.400(2) . ?
C29 C30 1.422(2) . ?
C29 H29 0.9400 . ?
C30 C31 1.351(3) . ?
C30 H30 0.9400 . ?
C31 H31 0.9400 . ?

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
N4 S1 N3 101.41(7) . . ?
C31 S2 C28 92.36(9) . . ?
C3 N1 C1 106.82(12) . . ?
C3 N1 C4 124.75(12) . . ?
C1 N1 C4 128.10(12) . . ?
C3 N2 C2 105.82(13) . . ?
C23 N3 S1 106.02(11) . . ?
C24 N4 S1 106.19(11) . . ?
C2 C1 N1 105.18(13) . . ?
C2 C1 C10 132.24(14) . . ?
N1 C1 C10 122.56(13) . . ?
C1 C2 N2 110.41(13) . . ?
C1 C2 C16 130.44(15) . . ?
N2 C2 C16 119.14(14) . . ?
N2 C3 N1 111.76(13) . . ?
N2 C3 C22 125.09(14) . . ?
N1 C3 C22 122.82(13) . . ?
C5 C4 C9 120.90(15) . . ?
C5 C4 N1 120.51(14) . . ?
C9 C4 N1 118.56(14) . . ?
C6 C5 C4 119.04(17) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C7 C6 C5 120.44(17) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 120.33(16) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C9 119.99(17) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C4 C9 C8 119.27(16) . . ?
C4 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C15 C10 C11 118.86(16) . . ?
C15 C10 C1 121.30(15) . . ?
C11 C10 C1 119.84(16) . . ?
C12 C11 C10 120.1(2) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C13 C12 C11 120.4(2) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 119.84(19) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 120.5(2) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C10 120.3(2) . . ?
C14 C15 H15 119.8 . . ?
C10 C15 H15 119.8 . . ?
C21 C16 C17 118.09(17) . . ?
C21 C16 C2 123.08(16) . . ?
C17 C16 C2 118.81(16) . . ?
C18 C17 C16 121.0(2) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C19 C18 C17 120.0(2) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 119.61(19) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 120.3(2) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C16 C21 C20 120.9(2) . . ?
C16 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C27 C22 C23 116.73(14) . . ?
C27 C22 C3 123.27(14) . . ?
C23 C22 C3 119.96(14) . . ?
N3 C23 C22 125.63(14) . . ?
N3 C23 C24 113.47(14) . . ?
C22 C23 C24 120.90(14) . . ?
N4 C24 C25 126.11(14) . . ?
N4 C24 C23 112.90(14) . . ?
C25 C24 C23 120.99(14) . . ?
C26 C25 C24 115.93(14) . . ?
C26 C25 C28 123.43(15) . . ?
C24 C25 C28 120.63(14) . . ?
C25 C26 C27 123.14(15) . . ?
C25 C26 H26 118.4 . . ?
C27 C26 H26 118.4 . . ?
C22 C27 C26 122.28(15) . . ?
C22 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
C29 C28 C25 128.39(15) . . ?
C29 C28 S2 110.97(12) . . ?
C25 C28 S2 120.64(12) . . ?
C28 C29 C30 110.71(16) . . ?
C28 C29 H29 124.6 . . ?
C30 C29 H29 124.6 . . ?
C31 C30 C29 113.89(17) . . ?
C31 C30 H30 123.1 . . ?
C29 C30 H30 123.1 . . ?
C30 C31 S2 112.07(14) . . ?
C30 C31 H31 124.0 . . ?
S2 C31 H31 124.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 S1 N3 C23 -0.35(12) . . . . ?
N3 S1 N4 C24 -0.41(12) . . . . ?
C3 N1 C1 C2 -1.34(17) . . . . ?
C4 N1 C1 C2 172.16(14) . . . . ?
C3 N1 C1 C10 177.73(14) . . . . ?
C4 N1 C1 C10 -8.8(2) . . . . ?
N1 C1 C2 N2 0.89(18) . . . . ?
C10 C1 C2 N2 -178.04(16) . . . . ?
N1 C1 C2 C16 -177.63(16) . . . . ?
C10 C1 C2 C16 3.4(3) . . . . ?
C3 N2 C2 C1 -0.07(18) . . . . ?
C3 N2 C2 C16 178.64(14) . . . . ?
C2 N2 C3 N1 -0.82(17) . . . . ?
C2 N2 C3 C22 172.67(15) . . . . ?
C1 N1 C3 N2 1.39(17) . . . . ?
C4 N1 C3 N2 -172.38(14) . . . . ?
C1 N1 C3 C22 -172.27(14) . . . . ?
C4 N1 C3 C22 14.0(2) . . . . ?
C3 N1 C4 C5 -128.89(17) . . . . ?
C1 N1 C4 C5 58.7(2) . . . . ?
C3 N1 C4 C9 48.9(2) . . . . ?
C1 N1 C4 C9 -123.52(17) . . . . ?
C9 C4 C5 C6 -0.1(2) . . . . ?
N1 C4 C5 C6 177.64(15) . . . . ?
C4 C5 C6 C7 -1.4(3) . . . . ?
C5 C6 C7 C8 1.3(3) . . . . ?
C6 C7 C8 C9 0.3(3) . . . . ?
C5 C4 C9 C8 1.6(2) . . . . ?
N1 C4 C9 C8 -176.16(14) . . . . ?
C7 C8 C9 C4 -1.7(3) . . . . ?
C2 C1 C10 C15 -113.8(2) . . . . ?
N1 C1 C10 C15 67.5(2) . . . . ?
C2 C1 C10 C11 65.6(2) . . . . ?
N1 C1 C10 C11 -113.18(18) . . . . ?
C15 C10 C11 C12 1.0(3) . . . . ?
C1 C10 C11 C12 -178.34(17) . . . . ?
C10 C11 C12 C13 -0.6(3) . . . . ?
C11 C12 C13 C14 0.3(3) . . . . ?
C12 C13 C14 C15 -0.5(3) . . . . ?
C13 C14 C15 C10 0.9(3) . . . . ?
C11 C10 C15 C14 -1.2(3) . . . . ?
C1 C10 C15 C14 178.17(16) . . . . ?
C1 C2 C16 C21 18.5(3) . . . . ?
N2 C2 C16 C21 -159.89(18) . . . . ?
C1 C2 C16 C17 -162.84(19) . . . . ?
N2 C2 C16 C17 18.7(2) . . . . ?
C21 C16 C17 C18 1.7(3) . . . . ?
C2 C16 C17 C18 -177.0(2) . . . . ?
C16 C17 C18 C19 0.3(4) . . . . ?
C17 C18 C19 C20 -2.8(4) . . . . ?
C18 C19 C20 C21 3.1(4) . . . . ?
C17 C16 C21 C20 -1.4(3) . . . . ?
C2 C16 C21 C20 177.2(2) . . . . ?
C19 C20 C21 C16 -1.0(4) . . . . ?
N2 C3 C22 C27 60.1(2) . . . . ?
N1 C3 C22 C27 -127.07(17) . . . . ?
N2 C3 C22 C23 -117.60(17) . . . . ?
N1 C3 C22 C23 55.2(2) . . . . ?
S1 N3 C23 C22 -179.58(12) . . . . ?
S1 N3 C23 C24 0.98(16) . . . . ?
C27 C22 C23 N3 -178.21(15) . . . . ?
C3 C22 C23 N3 -0.3(2) . . . . ?
C27 C22 C23 C24 1.2(2) . . . . ?
C3 C22 C23 C24 179.07(13) . . . . ?
S1 N4 C24 C25 -179.37(13) . . . . ?
S1 N4 C24 C23 1.02(16) . . . . ?
N3 C23 C24 N4 -1.37(19) . . . . ?
C22 C23 C24 N4 179.17(13) . . . . ?
N3 C23 C24 C25 178.99(13) . . . . ?
C22 C23 C24 C25 -0.5(2) . . . . ?
N4 C24 C25 C26 179.72(15) . . . . ?
C23 C24 C25 C26 -0.7(2) . . . . ?
N4 C24 C25 C28 -0.7(2) . . . . ?
C23 C24 C25 C28 178.92(14) . . . . ?
C24 C25 C26 C27 1.2(2) . . . . ?
C28 C25 C26 C27 -178.45(15) . . . . ?
C23 C22 C27 C26 -0.8(2) . . . . ?
C3 C22 C27 C26 -178.56(15) . . . . ?
C25 C26 C27 C22 -0.4(3) . . . . ?
C26 C25 C28 C29 -145.42(18) . . . . ?
C24 C25 C28 C29 35.0(2) . . . . ?
C26 C25 C28 S2 35.9(2) . . . . ?
C24 C25 C28 S2 -143.67(13) . . . . ?
C31 S2 C28 C29 -0.33(13) . . . . ?
C31 S2 C28 C25 178.53(13) . . . . ?
C25 C28 C29 C30 -178.23(16) . . . . ?
S2 C28 C29 C30 0.53(19) . . . . ?
C28 C29 C30 C31 -0.5(2) . . . . ?
C29 C30 C31 S2 0.3(2) . . . . ?
C28 S2 C31 C30 0.04(15) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene/hexane'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_sna283
_database_code_depnum_ccdc_archive 'CCDC 2073082'
loop_
_audit_author_name
_audit_author_address
'Suguru Ito'
;Yokohama National University
Japan
;
_audit_update_record             
;
2021-03-25 deposited with the CCDC.	2021-06-10 downloaded from the CCDC.
;
_audit_creation_date             2021-02-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H17 N4 S2'
_chemical_formula_sum            'C31 H20 N4 S2'
_chemical_formula_weight         512.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         C31H20N4S2
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                   17.5816(6)
_cell_length_b                   20.1048(7)
_cell_length_c                   6.9531(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.208(4)
_cell_angle_gamma                90
_cell_volume                     2447.60(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13290
_cell_measurement_temperature    223
_cell_measurement_theta_max      75.9020
_cell_measurement_theta_min      3.3350
_shelx_estimated_absorpt_T_max   0.757
_shelx_estimated_absorpt_T_min   0.568
_exptl_absorpt_coefficient_mu    2.195
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1064
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -3 4 0.1264
1 13 0 0.1152
3 4 -4 0.0764
0 -12 -2 0.1247
11 -1 0 0.0914
2 1 -4 0.0830
-11 2 -1 0.0162

_exptl_crystal_size_max          0.291
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.134
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.0045 -2.8725 4.3341 0.1117 0.1451 0.9831
1.1763 12.9374 0.3213 -0.6152 -0.7882 0.0135
3.0472 3.8222 -4.2403 -0.1572 -0.2034 -0.9664
-0.1657 -11.9775 -1.7802 0.5780 0.7398 -0.3444
11.3134 -1.4476 -0.1154 -0.7755 0.6054 -0.1794
2.0966 0.6056 -4.4932 0.0535 -0.0410 -0.9977
-10.9880 1.5618 -0.6852 0.7883 -0.6153 0.0023

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            23370
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.290
_diffrn_reflns_theta_min         2.524
_diffrn_ambient_temperature      223.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00 -38.00   0.50    0.89    --    0.00 -38.00-180.00   88
  2  ω    -10.00  29.00   0.50    0.89    --    0.00 -77.00-180.00   78
  3  ω    -22.00  58.00   0.50    0.89    --    0.00  77.00 150.00  160
  4  ω    -18.00  85.00   0.50    0.89    --    0.00  77.00-120.00  206
  5  ω    -62.00 -36.00   0.50    0.89    --    0.00 -77.00-180.00   52
  6  ω     12.00 113.00   0.50    3.55    --   99.10 -30.00-180.00  202
  7  ω     97.00 122.00   0.50    3.55    --   99.10 -82.00  30.00   50
  8  ω     28.00 117.00   0.50    3.55    --   99.10 -15.00-150.00  178
  9  ω     41.00 130.00   0.50    3.55    --   99.10 -82.00 -30.00  178
 10  ω     76.00 173.00   0.50    3.55    --   99.10  15.00-150.00  194
 11  ω     80.00 162.00   0.50    3.55    --   99.10  15.00 120.00  164
 12  ω     17.00  44.00   0.50    3.55    --   99.10 -82.00  30.00   54
 13  ω     81.00 112.00   0.50    3.55    --   99.10  77.00-120.00   62
 14  ω    133.00 158.00   0.50    3.55    --   99.10  77.00-120.00   50
 15  ω     42.00 125.00   0.50    3.55    --   99.10 -82.00 150.00  166
 16  ω     95.00 130.00   0.50    3.55    --   99.10 -82.00-180.00   70
 17  ω     14.00 114.00   0.50    3.55    --   99.10 -30.00  30.00  200
 18  ω     17.00 120.00   0.50    3.55    --   99.10 -61.00 150.00  206
 19  ω     82.00 109.00   0.50    3.55    --   99.10 -82.00  60.00   54
 20  ω     96.00 124.00   0.50    3.55    --   99.10 -82.00-150.00   56
 21  ω     89.00 115.00   0.50    3.55    --   99.10 -82.00   0.00   52
 22  ω     14.00  94.00   0.50    3.55    --   99.10 -61.00 -30.00  160
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0741299000
_diffrn_orient_matrix_UB_12      -0.0395273000
_diffrn_orient_matrix_UB_13      -0.0518164000
_diffrn_orient_matrix_UB_21      0.0453365000
_diffrn_orient_matrix_UB_22      -0.0655810000
_diffrn_orient_matrix_UB_23      0.0214422000
_diffrn_orient_matrix_UB_31      -0.0140503000
_diffrn_orient_matrix_UB_32      -0.0030171000
_diffrn_orient_matrix_UB_33      0.2150878000
_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                4511
_reflns_number_total             5054
_reflns_odcompleteness_completeness 99.56
_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 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5054
_refine_ls_number_restraints     337
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0538
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1044P)²+1.4154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1617
_refine_ls_wR_factor_ref         0.1857
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C25-C24 \\sim C25-C28 \\sim C25-C26
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C30)=Sof(C29)=Sof(C33)=Sof(S2)=1-FVAR(1)
 Sof(S3)=Sof(C32)=Sof(C31)=Sof(C34)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C9(H9), C6(H6), C8(H8), C27(H27), C26(H26), C7(H7), C11(H11),
 C15(H15), C17(H17), C14(H14), C18(H18), C13(H13), C21(H21), C12(H12), C20(H20),
  C19(H19)
;
_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 0.18509(3) 0.24988(3) 0.60546(8) 0.03474(19) Uani 1 1 d . . . . .
S3 S 0.53085(7) 0.19596(10) 0.8833(2) 0.0471(5) Uani 0.676(4) 1 d . . P A 1
C32 C 0.3941(11) 0.1321(9) 0.780(3) 0.053(4) Uani 0.676(4) 1 d . . P A 1
N4 N 0.26736(10) 0.21886(11) 0.6789(3) 0.0368(4) Uani 1 1 d . . . . .
N1 N 0.22111(12) 0.48747(10) 0.6953(3) 0.0390(5) Uani 1 1 d . . . . .
N3 N 0.20312(11) 0.32842(10) 0.6176(3) 0.0343(4) Uani 1 1 d . . . . .
N2 N 0.31542(13) 0.49399(12) 0.5038(3) 0.0462(5) Uani 1 1 d . . . . .
C4 C 0.17716(14) 0.46420(12) 0.8457(3) 0.0372(5) Uani 1 1 d . . . . .
C24 C 0.31429(12) 0.27104(13) 0.7179(3) 0.0353(5) Uani 1 1 d D . . . .
C23 C 0.27725(12) 0.33403(12) 0.6828(3) 0.0346(5) Uani 1 1 d . . . . .
C25 C 0.39458(12) 0.26699(14) 0.7824(3) 0.0397(5) Uani 1 1 d D . . . .
C2 C 0.20811(14) 0.54494(13) 0.5845(3) 0.0409(5) Uani 1 1 d . . . . .
C5 C 0.21390(15) 0.44991(13) 1.0255(3) 0.0411(5) Uani 1 1 d . . . . .
H5 H 0.267123 0.454877 1.048057 0.049 Uiso 1 1 calc R U . . .
C1 C 0.28647(14) 0.45887(13) 0.6391(3) 0.0403(5) Uani 1 1 d . . . . .
C3 C 0.26716(15) 0.54779(14) 0.4671(4) 0.0453(6) Uani 1 1 d . . . . .
C22 C 0.31890(14) 0.39485(13) 0.7079(3) 0.0402(5) Uani 1 1 d . . . . .
C10 C 0.14570(15) 0.59175(13) 0.6121(4) 0.0431(6) Uani 1 1 d . . . . .
C9 C 0.09867(14) 0.45628(13) 0.8100(4) 0.0428(6) Uani 1 1 d . . . . .
H9 H 0.074001 0.465271 0.687099 0.051 Uiso 1 1 calc R U . . .
C28 C 0.43462(13) 0.20326(15) 0.8106(3) 0.0438(6) Uani 1 1 d D . . . .
C6 C 0.17131(15) 0.42811(13) 1.1724(3) 0.0424(6) Uani 1 1 d . . . . .
H6 H 0.195905 0.418034 1.294650 0.051 Uiso 1 1 calc R U . . .
C16 C 0.28462(16) 0.59569(15) 0.3167(4) 0.0511(7) Uani 1 1 d . . . . .
C8 C 0.05732(15) 0.43482(14) 0.9594(4) 0.0469(6) Uani 1 1 d . . . . .
H8 H 0.004131 0.429487 0.937340 0.056 Uiso 1 1 calc R U . . .
C27 C 0.39470(14) 0.38897(15) 0.7729(4) 0.0462(6) Uani 1 1 d . . . . .
H27 H 0.423805 0.427970 0.793362 0.055 Uiso 1 1 calc R U . . .
C26 C 0.43092(13) 0.32718(15) 0.8105(4) 0.0460(6) Uani 1 1 d D . . . .
H26 H 0.482784 0.327152 0.857306 0.055 Uiso 1 1 calc R U . . .
C7 C 0.09339(16) 0.42124(13) 1.1396(4) 0.0459(6) Uani 1 1 d . . . . .
H7 H 0.064715 0.407291 1.239992 0.055 Uiso 1 1 calc R U . . .
C11 C 0.14363(17) 0.62621(15) 0.7848(4) 0.0512(7) Uani 1 1 d . . . . .
H11 H 0.179799 0.616683 0.889159 0.061 Uiso 1 1 calc R U . . .
C15 C 0.08951(17) 0.60508(14) 0.4612(4) 0.0515(7) Uani 1 1 d . . . . .
H15 H 0.089327 0.581471 0.344420 0.062 Uiso 1 1 calc R U . . .
C17 C 0.25136(19) 0.65868(16) 0.2958(4) 0.0571(8) Uani 1 1 d . . . . .
H17 H 0.215332 0.672215 0.379829 0.069 Uiso 1 1 calc R U . . .
C31 C 0.4715(4) 0.0921(4) 0.8442(18) 0.0451(18) Uani 0.676(4) 1 d . . P A 1
C14 C 0.03408(18) 0.65295(15) 0.4830(5) 0.0590(7) Uani 1 1 d . . . . .
H14 H -0.003743 0.661289 0.381422 0.071 Uiso 1 1 calc R U . . .
C18 C 0.2713(2) 0.70155(19) 0.1511(5) 0.0680(10) Uani 1 1 d . . . . .
H18 H 0.248697 0.743894 0.139283 0.082 Uiso 1 1 calc R U . . .
C13 C 0.03420(18) 0.68823(16) 0.6523(5) 0.0606(8) Uani 1 1 d . . . . .
H13 H -0.002485 0.721563 0.665155 0.073 Uiso 1 1 calc R U . . .
C21 C 0.33789(18) 0.57745(19) 0.1881(4) 0.0620(8) Uani 1 1 d . . . . .
H21 H 0.361208 0.535371 0.198627 0.074 Uiso 1 1 calc R U . . .
C12 C 0.08871(19) 0.67446(17) 0.8043(5) 0.0609(8) Uani 1 1 d . . . . .
H12 H 0.088307 0.698015 0.920958 0.073 Uiso 1 1 calc R U . . .
C20 C 0.3564(2) 0.6214(2) 0.0448(5) 0.0729(10) Uani 1 1 d . . . . .
H20 H 0.392277 0.608622 -0.040599 0.088 Uiso 1 1 calc R U . . .
C19 C 0.3231(2) 0.6832(2) 0.0265(5) 0.0759(11) Uani 1 1 d . . . . .
H19 H 0.335805 0.712449 -0.070987 0.091 Uiso 1 1 calc R U . . .
C34 C 0.5316(3) 0.1091(3) 0.8855(8) 0.0452(11) Uani 0.676(4) 1 d . . P A 1
C30 C 0.5374(6) 0.1375(4) 0.8814(16) 0.034(2) Uani 0.324(4) 1 d . . P A 2
C29 C 0.5145(9) 0.2138(7) 0.850(2) 0.052(4) Uani 0.324(4) 1 d . . P A 2
C33 C 0.4544(10) 0.0794(12) 0.840(3) 0.043(3) Uani 0.324(4) 1 d . . P A 2
S2 S 0.3982(4) 0.1377(4) 0.8009(16) 0.0366(10) Uani 0.324(4) 1 d . . 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 N4 1.615(2) . ?
S1 N3 1.611(2) . ?
S3 C28 1.728(3) . ?
S3 C34 1.746(6) . ?
C32 C28 1.604(18) . ?
C32 C31 1.61(2) . ?
N4 C24 1.347(3) . ?
N1 C4 1.434(3) . ?
N1 C2 1.396(3) . ?
N1 C1 1.373(3) . ?
N3 C23 1.345(3) . ?
N2 C1 1.315(3) . ?
N2 C3 1.384(4) . ?
C4 C5 1.384(3) . ?
C4 C9 1.389(3) . ?
C24 C23 1.435(4) . ?
C24 C25 1.444(3) . ?
C23 C22 1.428(3) . ?
C25 C28 1.467(4) . ?
C25 C26 1.374(4) . ?
C2 C3 1.379(4) . ?
C2 C10 1.471(4) . ?
C5 H5 0.9400 . ?
C5 C6 1.391(3) . ?
C1 C22 1.470(4) . ?
C3 C16 1.474(4) . ?
C22 C27 1.373(3) . ?
C10 C11 1.390(4) . ?
C10 C15 1.400(4) . ?
C9 H9 0.9400 . ?
C9 C8 1.389(4) . ?
C28 C29 1.423(16) . ?
C28 S2 1.464(8) . ?
C6 H6 0.9400 . ?
C6 C7 1.375(4) . ?
C16 C17 1.397(5) . ?
C16 C21 1.401(5) . ?
C8 H8 0.9400 . ?
C8 C7 1.380(4) . ?
C27 H27 0.9400 . ?
C27 C26 1.409(4) . ?
C26 H26 0.9400 . ?
C7 H7 0.9400 . ?
C11 H11 0.9400 . ?
C11 C12 1.384(5) . ?
C15 H15 0.9400 . ?
C15 C14 1.388(5) . ?
C17 H17 0.9400 . ?
C17 C18 1.394(4) . ?
C31 C34 1.123(10) . ?
C14 H14 0.9400 . ?
C14 C13 1.374(5) . ?
C18 H18 0.9400 . ?
C18 C19 1.363(6) . ?
C13 H13 0.9400 . ?
C13 C12 1.389(5) . ?
C21 H21 0.9400 . ?
C21 C20 1.392(4) . ?
C12 H12 0.9400 . ?
C20 H20 0.9400 . ?
C20 C19 1.375(6) . ?
C19 H19 0.9400 . ?
C30 C29 1.595(13) . ?
C30 C33 1.87(2) . ?
C33 S2 1.54(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
N3 S1 N4 101.29(10) . . ?
C28 S3 C34 95.4(2) . . ?
C28 C32 C31 93.1(10) . . ?
C24 N4 S1 106.11(17) . . ?
C2 N1 C4 126.9(2) . . ?
C1 N1 C4 126.2(2) . . ?
C1 N1 C2 106.8(2) . . ?
C23 N3 S1 106.25(17) . . ?
C1 N2 C3 106.3(2) . . ?
C5 C4 N1 119.2(2) . . ?
C5 C4 C9 120.8(2) . . ?
C9 C4 N1 119.9(2) . . ?
N4 C24 C23 113.14(19) . . ?
N4 C24 C25 125.6(2) . . ?
C23 C24 C25 121.2(2) . . ?
N3 C23 C24 113.2(2) . . ?
N3 C23 C22 125.7(2) . . ?
C22 C23 C24 121.0(2) . . ?
C24 C25 C28 122.3(2) . . ?
C26 C25 C24 115.0(2) . . ?
C26 C25 C28 122.6(2) . . ?
N1 C2 C10 123.0(2) . . ?
C3 C2 N1 105.5(2) . . ?
C3 C2 C10 131.4(2) . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.4(2) . . ?
C6 C5 H5 120.3 . . ?
N1 C1 C22 125.7(2) . . ?
N2 C1 N1 111.5(2) . . ?
N2 C1 C22 122.6(2) . . ?
N2 C3 C16 118.5(3) . . ?
C2 C3 N2 109.9(2) . . ?
C2 C3 C16 131.6(3) . . ?
C23 C22 C1 122.1(2) . . ?
C27 C22 C23 116.0(3) . . ?
C27 C22 C1 121.2(2) . . ?
C11 C10 C2 120.6(2) . . ?
C11 C10 C15 118.7(3) . . ?
C15 C10 C2 120.6(2) . . ?
C4 C9 H9 120.6 . . ?
C4 C9 C8 118.7(2) . . ?
C8 C9 H9 120.6 . . ?
C32 C28 S3 112.0(7) . . ?
C25 C28 S3 124.0(2) . . ?
C25 C28 C32 124.0(7) . . ?
C29 C28 C25 110.4(6) . . ?
C29 C28 S2 124.3(6) . . ?
S2 C28 C25 125.3(4) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.3(2) . . ?
C7 C6 H6 119.9 . . ?
C17 C16 C3 123.6(3) . . ?
C17 C16 C21 118.0(3) . . ?
C21 C16 C3 118.4(3) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 C9 120.8(2) . . ?
C7 C8 H8 119.6 . . ?
C22 C27 H27 118.5 . . ?
C22 C27 C26 123.1(2) . . ?
C26 C27 H27 118.5 . . ?
C25 C26 C27 123.6(2) . . ?
C25 C26 H26 118.2 . . ?
C27 C26 H26 118.2 . . ?
C6 C7 C8 120.0(2) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 H11 119.8 . . ?
C10 C15 H15 119.8 . . ?
C14 C15 C10 120.4(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.8 . . ?
C34 C31 C32 132.2(10) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 C15 120.3(3) . . ?
C13 C14 H14 119.8 . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(4) . . ?
C19 C18 H18 119.4 . . ?
C14 C13 H13 120.1 . . ?
C14 C13 C12 119.8(3) . . ?
C12 C13 H13 120.1 . . ?
C16 C21 H21 119.9 . . ?
C20 C21 C16 120.3(4) . . ?
C20 C21 H21 119.9 . . ?
C11 C12 C13 120.3(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C21 C20 H20 119.5 . . ?
C19 C20 C21 120.9(4) . . ?
C19 C20 H20 119.5 . . ?
C18 C19 C20 119.3(3) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C31 C34 S3 107.2(6) . . ?
C29 C30 C33 113.3(11) . . ?
C28 C29 C30 96.6(10) . . ?
S2 C33 C30 91.8(11) . . ?
C28 S2 C33 113.9(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 N4 C24 C23 0.0(2) . . . . ?
S1 N4 C24 C25 -177.99(19) . . . . ?
S1 N3 C23 C24 0.2(2) . . . . ?
S1 N3 C23 C22 177.08(19) . . . . ?
C32 C31 C34 S3 3.3(18) . . . . ?
N4 S1 N3 C23 -0.20(16) . . . . ?
N4 C24 C23 N3 -0.1(3) . . . . ?
N4 C24 C23 C22 -177.2(2) . . . . ?
N4 C24 C25 C28 0.8(4) . . . . ?
N4 C24 C25 C26 179.2(2) . . . . ?
N1 C4 C5 C6 179.2(2) . . . . ?
N1 C4 C9 C8 -178.8(2) . . . . ?
N1 C2 C3 N2 -0.1(3) . . . . ?
N1 C2 C3 C16 178.8(2) . . . . ?
N1 C2 C10 C11 63.2(3) . . . . ?
N1 C2 C10 C15 -120.3(3) . . . . ?
N1 C1 C22 C23 59.4(3) . . . . ?
N1 C1 C22 C27 -130.6(3) . . . . ?
N3 S1 N4 C24 0.12(17) . . . . ?
N3 C23 C22 C1 -8.3(4) . . . . ?
N3 C23 C22 C27 -178.7(2) . . . . ?
N2 C1 C22 C23 -116.1(3) . . . . ?
N2 C1 C22 C27 53.9(3) . . . . ?
N2 C3 C16 C17 -165.1(2) . . . . ?
N2 C3 C16 C21 14.4(3) . . . . ?
C4 N1 C2 C3 177.0(2) . . . . ?
C4 N1 C2 C10 1.3(3) . . . . ?
C4 N1 C1 N2 -176.7(2) . . . . ?
C4 N1 C1 C22 7.3(4) . . . . ?
C4 C5 C6 C7 -0.4(4) . . . . ?
C4 C9 C8 C7 -0.3(4) . . . . ?
C24 C23 C22 C1 168.3(2) . . . . ?
C24 C23 C22 C27 -2.1(3) . . . . ?
C24 C25 C28 S3 178.81(18) . . . . ?
C24 C25 C28 C32 -1.9(11) . . . . ?
C24 C25 C28 C29 172.4(7) . . . . ?
C24 C25 C28 S2 -7.8(6) . . . . ?
C24 C25 C26 C27 -2.4(3) . . . . ?
C23 C24 C25 C28 -177.0(2) . . . . ?
C23 C24 C25 C26 1.3(3) . . . . ?
C23 C22 C27 C26 1.1(4) . . . . ?
C25 C24 C23 N3 177.94(19) . . . . ?
C25 C24 C23 C22 0.9(3) . . . . ?
C25 C28 C29 C30 177.3(6) . . . . ?
C25 C28 S2 C33 -179.0(10) . . . . ?
C2 N1 C4 C5 -126.7(3) . . . . ?
C2 N1 C4 C9 53.3(3) . . . . ?
C2 N1 C1 N2 0.4(3) . . . . ?
C2 N1 C1 C22 -175.5(2) . . . . ?
C2 C3 C16 C17 16.0(4) . . . . ?
C2 C3 C16 C21 -164.5(3) . . . . ?
C2 C10 C11 C12 174.3(2) . . . . ?
C2 C10 C15 C14 -175.1(2) . . . . ?
C5 C4 C9 C8 1.1(4) . . . . ?
C5 C6 C7 C8 1.2(4) . . . . ?
C1 N1 C4 C5 50.0(3) . . . . ?
C1 N1 C4 C9 -130.0(3) . . . . ?
C1 N1 C2 C3 -0.2(2) . . . . ?
C1 N1 C2 C10 -175.8(2) . . . . ?
C1 N2 C3 C2 0.4(3) . . . . ?
C1 N2 C3 C16 -178.7(2) . . . . ?
C1 C22 C27 C26 -169.4(2) . . . . ?
C3 N2 C1 N1 -0.5(3) . . . . ?
C3 N2 C1 C22 175.6(2) . . . . ?
C3 C2 C10 C11 -111.3(3) . . . . ?
C3 C2 C10 C15 65.3(3) . . . . ?
C3 C16 C17 C18 179.4(2) . . . . ?
C3 C16 C21 C20 -179.5(2) . . . . ?
C22 C27 C26 C25 1.3(4) . . . . ?
C10 C2 C3 N2 175.0(2) . . . . ?
C10 C2 C3 C16 -6.0(4) . . . . ?
C10 C11 C12 C13 1.1(4) . . . . ?
C10 C15 C14 C13 0.6(4) . . . . ?
C9 C4 C5 C6 -0.8(4) . . . . ?
C9 C8 C7 C6 -0.8(4) . . . . ?
C28 S3 C34 C31 -1.3(7) . . . . ?
C28 C32 C31 C34 -3(2) . . . . ?
C28 C25 C26 C27 175.9(2) . . . . ?
C16 C17 C18 C19 0.4(4) . . . . ?
C16 C21 C20 C19 0.0(4) . . . . ?
C26 C25 C28 S3 0.5(3) . . . . ?
C26 C25 C28 C32 179.9(10) . . . . ?
C26 C25 C28 C29 -5.9(8) . . . . ?
C26 C25 C28 S2 173.9(6) . . . . ?
C11 C10 C15 C14 1.5(4) . . . . ?
C15 C10 C11 C12 -2.3(4) . . . . ?
C15 C14 C13 C12 -1.9(4) . . . . ?
C17 C16 C21 C20 0.0(4) . . . . ?
C17 C18 C19 C20 -0.4(4) . . . . ?
C31 C32 C28 S3 1.5(13) . . . . ?
C31 C32 C28 C25 -177.9(6) . . . . ?
C14 C13 C12 C11 1.1(4) . . . . ?
C21 C16 C17 C18 -0.2(4) . . . . ?
C21 C20 C19 C18 0.2(4) . . . . ?
C34 S3 C28 C32 -0.4(9) . . . . ?
C34 S3 C28 C25 179.0(3) . . . . ?
C30 C33 S2 C28 1.2(14) . . . . ?
C29 C28 S2 C33 0.8(16) . . . . ?
C29 C30 C33 S2 -2.7(15) . . . . ?
C33 C30 C29 C28 3.0(14) . . . . ?
S2 C28 C29 C30 -2.5(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 2.927
_oxdiff_exptl_absorpt_empirical_full_min 0.541
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform/hexane'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_sna283_benzil_thiophene_take2
_database_code_depnum_ccdc_archive 'CCDC 2073081'
loop_
_audit_author_name
_audit_author_address
'Suguru Ito'
;Yokohama National University
Japan
;
_audit_update_record             
;
2021-03-25 deposited with the CCDC.	2021-06-10 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C31 H20 N4 S2'
_chemical_formula_moiety         'C31 H20 N4 S2'
_chemical_formula_weight         512.65
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   18.6467(7)
_cell_length_b                   7.9281(2)
_cell_length_c                   20.2852(8)
_cell_angle_alpha                90.0000
_cell_angle_beta                 114.132(5)
_cell_angle_gamma                90.0000
_cell_volume                     2736.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20199
_cell_measurement_theta_min      4.19
_cell_measurement_theta_max      76.11
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.960
_exptl_crystal_size_mid          0.234
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1064.00
_exptl_absorpt_coefficient_mu    1.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.337
_exptl_absorpt_correction_T_max  0.745

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            30248
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_theta_max         68.228
_diffrn_reflns_theta_min         2.715
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             5026
_reflns_number_gt                4712
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0507
_refine_ls_wR_factor_ref         0.1474
_refine_ls_wR_factor_gt          0.1457
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5026
_refine_ls_number_parameters     334
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0913P)²+2.0955P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.57
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.46416(3) 1.09442(6) 0.17273(3) 0.02789(17) Uani 1 1 d . . . . .
S2 S 0.62616(3) 1.17244(7) 0.06486(3) 0.02839(17) Uani 1 1 d . . . . .
N1 N 0.41723(9) 0.4975(2) 0.20560(9) 0.0188(3) Uani 1 1 d . . . . .
N2 N 0.35078(10) 0.4712(2) 0.08687(9) 0.0198(4) Uani 1 1 d . . . . .
N3 N 0.43916(10) 0.8995(2) 0.17187(10) 0.0240(4) Uani 1 1 d . . . . .
N4 N 0.52399(11) 1.0832(2) 0.13392(10) 0.0243(4) Uani 1 1 d . . . . .
C1 C 0.34939(11) 0.4068(2) 0.19509(11) 0.0183(4) Uani 1 1 d . . . . .
C2 C 0.30914(12) 0.3928(2) 0.12105(11) 0.0186(4) Uani 1 1 d . . . . .
C3 C 0.41457(11) 0.5326(2) 0.13855(11) 0.0200(4) Uani 1 1 d . . . . .
C4 C 0.33471(12) 0.3409(2) 0.25666(10) 0.0193(4) Uani 1 1 d . . . . .
C5 C 0.39206(12) 0.2475(3) 0.31150(11) 0.0241(4) Uani 1 1 d . . . . .
H5 H 0.4411 0.2257 0.3092 0.029 Uiso 1 1 calc R U . . .
C6 C 0.37787(14) 0.1864(3) 0.36930(11) 0.0282(5) Uani 1 1 d . . . . .
H6 H 0.4172 0.1233 0.4064 0.034 Uiso 1 1 calc R U . . .
C7 C 0.30647(14) 0.2173(3) 0.37279(11) 0.0281(5) Uani 1 1 d . . . . .
H7 H 0.2970 0.1765 0.4126 0.034 Uiso 1 1 calc R U . . .
C8 C 0.24881(13) 0.3076(3) 0.31853(12) 0.0264(5) Uani 1 1 d . . . . .
H8 H 0.1995 0.3270 0.3207 0.032 Uiso 1 1 calc R U . . .
C9 C 0.26284(12) 0.3701(3) 0.26087(11) 0.0224(4) Uani 1 1 d . . . . .
H9 H 0.2232 0.4331 0.2240 0.027 Uiso 1 1 calc R U . . .
C10 C 0.23215(11) 0.3180(2) 0.07605(11) 0.0191(4) Uani 1 1 d . . . . .
C11 C 0.19752(12) 0.1909(3) 0.10104(11) 0.0230(4) Uani 1 1 d . . . . .
H11 H 0.2238 0.1494 0.1489 0.028 Uiso 1 1 calc R U . . .
C12 C 0.12480(13) 0.1250(3) 0.05615(13) 0.0286(5) Uani 1 1 d . . . . .
H12 H 0.1020 0.0382 0.0736 0.034 Uiso 1 1 calc R U . . .
C13 C 0.08542(13) 0.1840(3) -0.01320(13) 0.0315(5) Uani 1 1 d . . . . .
H13 H 0.0355 0.1390 -0.0434 0.038 Uiso 1 1 calc R U . . .
C14 C 0.11900(13) 0.3092(3) -0.03869(13) 0.0321(5) Uani 1 1 d . . . . .
H14 H 0.0921 0.3503 -0.0866 0.039 Uiso 1 1 calc R U . . .
C15 C 0.19173(13) 0.3751(3) 0.00523(11) 0.0257(4) Uani 1 1 d . . . . .
H15 H 0.2145 0.4603 -0.0131 0.031 Uiso 1 1 calc R U . . .
C16 C 0.47269(11) 0.6375(3) 0.12493(10) 0.0198(4) Uani 1 1 d . . . . .
C17 C 0.47851(11) 0.8134(3) 0.13948(10) 0.0194(4) Uani 1 1 d . . . . .
C18 C 0.52738(11) 0.9199(3) 0.11765(10) 0.0192(4) Uani 1 1 d . . . . .
C19 C 0.57247(11) 0.8509(3) 0.08125(10) 0.0194(4) Uani 1 1 d . . . . .
C20 C 0.56684(12) 0.6789(3) 0.07079(11) 0.0219(4) Uani 1 1 d . . . . .
H20 H 0.5973 0.6273 0.0486 0.026 Uiso 1 1 calc R U . . .
C21 C 0.51755(12) 0.5749(3) 0.09171(11) 0.0218(4) Uani 1 1 d . . . . .
H21 H 0.5158 0.4573 0.0822 0.026 Uiso 1 1 calc R U . . .
C22 C 0.61934(11) 0.9562(3) 0.05497(11) 0.0208(4) Uani 1 1 d . . . . .
C23 C 0.66348(12) 0.8985(3) 0.01639(11) 0.0217(4) Uani 1 1 d . . . . .
H23 H 0.6681 0.7839 0.0050 0.026 Uiso 1 1 calc R U . . .
C24 C 0.69966(13) 1.0367(3) -0.00260(12) 0.0294(5) Uani 1 1 d . . . . .
H24 H 0.7317 1.0238 -0.0286 0.035 Uiso 1 1 calc R U . . .
C25 C 0.68453(13) 1.1881(3) 0.01946(12) 0.0291(5) Uani 1 1 d . . . . .
H25 H 0.7044 1.2918 0.0105 0.035 Uiso 1 1 calc R U . . .
C26 C 0.47694(12) 0.5576(3) 0.27219(11) 0.0208(4) Uani 1 1 d . . . . .
C27 C 0.45683(13) 0.6663(3) 0.31544(12) 0.0259(5) Uani 1 1 d . . . . .
H27 H 0.4035 0.6970 0.3026 0.031 Uiso 1 1 calc R U . . .
C28 C 0.51594(14) 0.7299(3) 0.37799(12) 0.0321(5) Uani 1 1 d . . . . .
H28 H 0.5030 0.8039 0.4083 0.039 Uiso 1 1 calc R U . . .
C29 C 0.59317(14) 0.6859(3) 0.39609(13) 0.0357(6) Uani 1 1 d . . . . .
H29 H 0.6332 0.7310 0.4386 0.043 Uiso 1 1 calc R U . . .
C30 C 0.61296(14) 0.5770(4) 0.35312(13) 0.0366(6) Uani 1 1 d . . . . .
H30 H 0.6663 0.5467 0.3662 0.044 Uiso 1 1 calc R U . . .
C31 C 0.55443(13) 0.5118(3) 0.29049(12) 0.0276(5) Uani 1 1 d . . . . .
H31 H 0.5675 0.4367 0.2606 0.033 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N4 1.6095(18) . ?
S1 N3 1.6118(18) . ?
S2 C25 1.693(2) . ?
S2 C22 1.724(2) . ?
N1 C3 1.369(3) . ?
N1 C1 1.394(2) . ?
N1 C26 1.436(3) . ?
N2 C3 1.316(3) . ?
N2 C2 1.382(2) . ?
N3 C17 1.353(3) . ?
N4 C18 1.344(3) . ?
C1 C2 1.382(3) . ?
C1 C4 1.479(3) . ?
C2 C10 1.475(3) . ?
C3 C16 1.479(3) . ?
C4 C9 1.397(3) . ?
C4 C5 1.399(3) . ?
C5 C6 1.390(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.390(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C15 1.397(3) . ?
C10 C11 1.399(3) . ?
C11 C12 1.390(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.376(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.364(3) . ?
C16 C17 1.420(3) . ?
C17 C18 1.438(3) . ?
C18 C19 1.435(3) . ?
C19 C20 1.378(3) . ?
C19 C22 1.458(3) . ?
C20 C21 1.422(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.424(3) . ?
C23 C24 1.420(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.350(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.385(3) . ?
C26 C27 1.386(3) . ?
C27 C28 1.391(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.392(3) . ?
C30 H30 0.9500 . ?
C31 H31 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
N4 S1 N3 101.36(9) . . ?
C25 S2 C22 92.45(10) . . ?
C3 N1 C1 106.91(16) . . ?
C3 N1 C26 124.51(16) . . ?
C1 N1 C26 128.41(16) . . ?
C3 N2 C2 106.07(16) . . ?
C17 N3 S1 106.08(14) . . ?
C18 N4 S1 106.55(14) . . ?
C2 C1 N1 105.26(16) . . ?
C2 C1 C4 133.15(18) . . ?
N1 C1 C4 121.52(17) . . ?
C1 C2 N2 110.02(17) . . ?
C1 C2 C10 131.59(18) . . ?
N2 C2 C10 118.34(17) . . ?
N2 C3 N1 111.73(17) . . ?
N2 C3 C16 123.50(18) . . ?
N1 C3 C16 124.61(17) . . ?
C9 C4 C5 118.66(18) . . ?
C9 C4 C1 120.45(18) . . ?
C5 C4 C1 120.89(18) . . ?
C6 C5 C4 120.5(2) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C7 C6 C5 120.0(2) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C8 C7 C6 120.15(19) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 120.1(2) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C4 120.5(2) . . ?
C8 C9 H9 119.7 . . ?
C4 C9 H9 119.7 . . ?
C15 C10 C11 118.11(19) . . ?
C15 C10 C2 119.07(18) . . ?
C11 C10 C2 122.83(18) . . ?
C12 C11 C10 120.3(2) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C13 C12 C11 120.8(2) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 119.5(2) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C15 120.3(2) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C10 120.9(2) . . ?
C14 C15 H15 119.5 . . ?
C10 C15 H15 119.5 . . ?
C21 C16 C17 116.74(18) . . ?
C21 C16 C3 122.09(19) . . ?
C17 C16 C3 120.87(18) . . ?
N3 C17 C16 125.86(18) . . ?
N3 C17 C18 113.03(18) . . ?
C16 C17 C18 121.08(18) . . ?
N4 C18 C19 126.13(18) . . ?
N4 C18 C17 112.98(17) . . ?
C19 C18 C17 120.88(18) . . ?
C20 C19 C18 115.64(18) . . ?
C20 C19 C22 122.01(18) . . ?
C18 C19 C22 122.33(18) . . ?
C19 C20 C21 123.08(18) . . ?
C19 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
C16 C21 C20 122.52(19) . . ?
C16 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
C23 C22 C19 125.78(19) . . ?
C23 C22 S2 110.59(15) . . ?
C19 C22 S2 123.61(15) . . ?
C24 C23 C22 110.29(19) . . ?
C24 C23 H23 124.9 . . ?
C22 C23 H23 124.9 . . ?
C25 C24 C23 114.14(19) . . ?
C25 C24 H24 122.9 . . ?
C23 C24 H24 122.9 . . ?
C24 C25 S2 112.52(17) . . ?
C24 C25 H25 123.7 . . ?
S2 C25 H25 123.7 . . ?
C31 C26 C27 121.04(19) . . ?
C31 C26 N1 119.19(18) . . ?
C27 C26 N1 119.70(18) . . ?
C26 C27 C28 119.0(2) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C29 C28 C27 120.2(2) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 120.7(2) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C29 C30 C31 119.8(2) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C26 C31 C30 119.3(2) . . ?
C26 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 S1 N3 C17 -0.08(16) . . . . ?
N3 S1 N4 C18 0.09(16) . . . . ?
C3 N1 C1 C2 -0.2(2) . . . . ?
C26 N1 C1 C2 175.18(18) . . . . ?
C3 N1 C1 C4 177.16(17) . . . . ?
C26 N1 C1 C4 -7.5(3) . . . . ?
N1 C1 C2 N2 0.4(2) . . . . ?
C4 C1 C2 N2 -176.5(2) . . . . ?
N1 C1 C2 C10 -176.90(19) . . . . ?
C4 C1 C2 C10 6.2(4) . . . . ?
C3 N2 C2 C1 -0.4(2) . . . . ?
C3 N2 C2 C10 177.26(17) . . . . ?
C2 N2 C3 N1 0.3(2) . . . . ?
C2 N2 C3 C16 -175.33(18) . . . . ?
C1 N1 C3 N2 -0.1(2) . . . . ?
C26 N1 C3 N2 -175.67(17) . . . . ?
C1 N1 C3 C16 175.50(18) . . . . ?
C26 N1 C3 C16 -0.1(3) . . . . ?
C2 C1 C4 C9 -53.4(3) . . . . ?
N1 C1 C4 C9 130.1(2) . . . . ?
C2 C1 C4 C5 126.2(2) . . . . ?
N1 C1 C4 C5 -50.3(3) . . . . ?
C9 C4 C5 C6 -0.6(3) . . . . ?
C1 C4 C5 C6 179.86(19) . . . . ?
C4 C5 C6 C7 0.2(3) . . . . ?
C5 C6 C7 C8 0.6(3) . . . . ?
C6 C7 C8 C9 -1.1(3) . . . . ?
C7 C8 C9 C4 0.7(3) . . . . ?
C5 C4 C9 C8 0.1(3) . . . . ?
C1 C4 C9 C8 179.70(18) . . . . ?
C1 C2 C10 C15 155.4(2) . . . . ?
N2 C2 C10 C15 -21.7(3) . . . . ?
C1 C2 C10 C11 -25.0(3) . . . . ?
N2 C2 C10 C11 157.96(19) . . . . ?
C15 C10 C11 C12 -0.3(3) . . . . ?
C2 C10 C11 C12 -179.95(19) . . . . ?
C10 C11 C12 C13 -0.4(3) . . . . ?
C11 C12 C13 C14 0.6(4) . . . . ?
C12 C13 C14 C15 -0.1(4) . . . . ?
C13 C14 C15 C10 -0.6(4) . . . . ?
C11 C10 C15 C14 0.8(3) . . . . ?
C2 C10 C15 C14 -179.5(2) . . . . ?
N2 C3 C16 C21 -66.3(3) . . . . ?
N1 C3 C16 C21 118.7(2) . . . . ?
N2 C3 C16 C17 107.3(2) . . . . ?
N1 C3 C16 C17 -67.8(3) . . . . ?
S1 N3 C17 C16 -178.00(17) . . . . ?
S1 N3 C17 C18 0.0(2) . . . . ?
C21 C16 C17 N3 -179.95(19) . . . . ?
C3 C16 C17 N3 6.1(3) . . . . ?
C21 C16 C17 C18 2.2(3) . . . . ?
C3 C16 C17 C18 -171.75(18) . . . . ?
S1 N4 C18 C19 178.78(16) . . . . ?
S1 N4 C18 C17 -0.1(2) . . . . ?
N3 C17 C18 N4 0.0(2) . . . . ?
C16 C17 C18 N4 178.16(18) . . . . ?
N3 C17 C18 C19 -178.90(17) . . . . ?
C16 C17 C18 C19 -0.8(3) . . . . ?
N4 C18 C19 C20 179.7(2) . . . . ?
C17 C18 C19 C20 -1.5(3) . . . . ?
N4 C18 C19 C22 -2.1(3) . . . . ?
C17 C18 C19 C22 176.68(17) . . . . ?
C18 C19 C20 C21 2.4(3) . . . . ?
C22 C19 C20 C21 -175.79(19) . . . . ?
C17 C16 C21 C20 -1.3(3) . . . . ?
C3 C16 C21 C20 172.49(19) . . . . ?
C19 C20 C21 C16 -1.0(3) . . . . ?
C20 C19 C22 C23 0.3(3) . . . . ?
C18 C19 C22 C23 -177.80(19) . . . . ?
C20 C19 C22 S2 178.36(16) . . . . ?
C18 C19 C22 S2 0.3(3) . . . . ?
C25 S2 C22 C23 0.35(16) . . . . ?
C25 S2 C22 C19 -178.00(17) . . . . ?
C19 C22 C23 C24 178.08(19) . . . . ?
S2 C22 C23 C24 -0.2(2) . . . . ?
C22 C23 C24 C25 -0.1(3) . . . . ?
C23 C24 C25 S2 0.3(3) . . . . ?
C22 S2 C25 C24 -0.40(18) . . . . ?
C3 N1 C26 C31 -61.2(3) . . . . ?
C1 N1 C26 C31 124.2(2) . . . . ?
C3 N1 C26 C27 115.9(2) . . . . ?
C1 N1 C26 C27 -58.7(3) . . . . ?
C31 C26 C27 C28 0.1(3) . . . . ?
N1 C26 C27 C28 -176.88(19) . . . . ?
C26 C27 C28 C29 0.5(3) . . . . ?
C27 C28 C29 C30 -0.8(4) . . . . ?
C28 C29 C30 C31 0.5(4) . . . . ?
C27 C26 C31 C30 -0.4(3) . . . . ?
N1 C26 C31 C30 176.6(2) . . . . ?
C29 C30 C31 C26 0.1(4) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.







#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform/hexane'
_exptl_crystal_preparation       Luminescent
