# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_KYT01
_database_code_depnum_ccdc_archive 'CCDC 1856159'
loop_
_audit_author_name
_audit_author_address
'Rong Zhang'
;Tianjin university of Technology
China
;
_audit_update_record             
;
2018-07-16 deposited with the CCDC.	2019-04-23 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C23 H23 N O2 S2'
_chemical_formula_sum            'C23 H23 N O2 S2'
_chemical_formula_weight         409.54
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#


_space_group_crystal_system      Monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
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                   12.0587(8)
_cell_length_b                   15.5180(13)
_cell_length_c                   12.0126(8)
_cell_angle_alpha                90
_cell_angle_beta                 117.134(2)
_cell_angle_gamma                90
_cell_volume                     2000.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    5534
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.43
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.030
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             864
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_T_max  0.991

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.0898
_diffrn_reflns_av_uneti/neti     0.0688
_diffrn_reflns_number            19822
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.240
_diffrn_reflns_theta_max         27.540
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_reflns_number_total             4600
_reflns_number_gt                3311
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014); XPREP (Sheldrick, 2014)'
_computing_cell_refinement       'APEX2 (Bruker, 2014); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014); XPREP (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'CRYSCALc (T. Roisnel, local program, 2015)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1151P)²+0.2102P] 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         4600
_refine_ls_number_parameters     255
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0579
_refine_ls_wR_factor_ref         0.1804
_refine_ls_wR_factor_gt          0.1575
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.110

# End of res file
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
O O 0.0106 0.0060 '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'

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.13916(6) 0.05047(5) 0.58425(6) 0.0199(2) Uani 1 1 d . . .
S2 S -0.14803(6) 0.26268(5) 0.19482(6) 0.0188(2) Uani 1 1 d . . .
O1 O -0.14232(18) 0.27934(14) 0.07935(17) 0.0276(5) Uani 1 1 d . . .
O2 O -0.24233(17) 0.20574(14) 0.19464(18) 0.0286(5) Uani 1 1 d . . .
C1 C 0.2795(2) 0.08313(18) 0.7126(2) 0.0184(6) Uani 1 1 d . . .
C2 C 0.2988(3) 0.0638(2) 0.8329(3) 0.0258(6) Uani 1 1 d . . .
H2 H 0.2354 0.0360 0.8457 0.031 Uiso 1 1 calc R U .
C3 C 0.4110(3) 0.0852(2) 0.9345(2) 0.0293(7) Uani 1 1 d . . .
H3 H 0.4257 0.0704 1.0169 0.035 Uiso 1 1 calc R U .
C4 C 0.5013(3) 0.1282(2) 0.9153(3) 0.0300(7) Uani 1 1 d . . .
H4 H 0.5776 0.1438 0.9850 0.036 Uiso 1 1 calc R U .
C5 C 0.4813(3) 0.1488(2) 0.7940(3) 0.0237(6) Uani 1 1 d . . .
H5 H 0.5425 0.1802 0.7818 0.028 Uiso 1 1 calc R U .
C6 C 0.3713(2) 0.12334(18) 0.6913(2) 0.0191(6) Uani 1 1 d . . .
N7 N 0.35095(19) 0.13641(16) 0.5665(2) 0.0194(5) Uani 1 1 d . . .
C8 C 0.4601(2) 0.1501(2) 0.5445(2) 0.0220(6) Uani 1 1 d . . .
H8A H 0.5342 0.1243 0.6144 0.026 Uiso 1 1 calc R U .
H8B H 0.4752 0.2128 0.5443 0.026 Uiso 1 1 calc R U .
C9 C 0.4453(2) 0.1116(2) 0.4220(2) 0.0233(6) Uani 1 1 d . . .
H9A H 0.3774 0.1420 0.3512 0.028 Uiso 1 1 calc R U .
H9B H 0.4217 0.0502 0.4179 0.028 Uiso 1 1 calc R U .
C10 C 0.5652(2) 0.1190(2) 0.4098(3) 0.0254(7) Uani 1 1 d . . .
H10A H 0.6009 0.1773 0.4365 0.030 Uiso 1 1 calc R U .
H10B H 0.6264 0.0766 0.4661 0.030 Uiso 1 1 calc R U .
C11 C 0.5437(3) 0.1032(2) 0.2766(3) 0.0323(7) Uani 1 1 d . . .
H11A H 0.5111 0.0448 0.2508 0.048 Uiso 1 1 calc R U .
H11B H 0.6227 0.1094 0.2726 0.048 Uiso 1 1 calc R U .
H11C H 0.4834 0.1452 0.2206 0.048 Uiso 1 1 calc R U .
C12 C 0.2339(2) 0.16789(18) 0.4792(2) 0.0158(5) Uani 1 1 d . . .
C13 C 0.1254(2) 0.13497(17) 0.4810(2) 0.0152(5) Uani 1 1 d . . .
C14 C 0.0085(2) 0.16464(18) 0.3962(2) 0.0166(5) Uani 1 1 d . . .
H14 H -0.0640 0.1451 0.4006 0.020 Uiso 1 1 calc R U .
C15 C -0.0011(2) 0.22334(18) 0.3045(2) 0.0155(5) Uani 1 1 d . . .
C16 C 0.1042(2) 0.25614(18) 0.3010(2) 0.0175(5) Uani 1 1 d . . .
H16 H 0.0964 0.2966 0.2384 0.021 Uiso 1 1 calc R U .
C17 C 0.2216(2) 0.22934(18) 0.3900(2) 0.0179(6) Uani 1 1 d . . .
H17 H 0.2940 0.2532 0.3897 0.021 Uiso 1 1 calc R U .
C18 C -0.1579(2) 0.36260(18) 0.2594(2) 0.0163(5) Uani 1 1 d . . .
C19 C -0.1234(2) 0.43755(18) 0.2207(2) 0.0189(6) Uani 1 1 d . . .
H19 H -0.1005 0.4361 0.1547 0.023 Uiso 1 1 calc R U .
C20 C -0.1225(2) 0.5145(2) 0.2790(2) 0.0218(6) Uani 1 1 d . . .
H20 H -0.0979 0.5657 0.2530 0.026 Uiso 1 1 calc R U .
C21 C -0.1570(2) 0.5190(2) 0.3753(2) 0.0211(6) Uani 1 1 d . . .
C22 C -0.1916(3) 0.4425(2) 0.4119(3) 0.0241(6) Uani 1 1 d . . .
H22 H -0.2156 0.4440 0.4770 0.029 Uiso 1 1 calc R U .
C23 C -0.1921(2) 0.3644(2) 0.3559(2) 0.0215(6) Uani 1 1 d . . .
H23 H -0.2153 0.3129 0.3827 0.026 Uiso 1 1 calc R U .
C24 C -0.1550(3) 0.6027(2) 0.4377(3) 0.0305(7) Uani 1 1 d . . .
H24A H -0.2402 0.6185 0.4200 0.046 Uiso 1 1 calc R U .
H24B H -0.1200 0.6477 0.4057 0.046 Uiso 1 1 calc R U .
H24C H -0.1036 0.5969 0.5282 0.046 Uiso 1 1 calc R U .



#----------------------------------------------------------------------------#
#                   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 C13 1.760(3) . ?
S1 C1 1.766(3) . ?
S2 O2 1.439(2) . ?
S2 O1 1.443(2) . ?
S2 C18 1.762(3) . ?
S2 C15 1.766(2) . ?
C1 C2 1.388(4) . ?
C1 C6 1.392(4) . ?
C2 C3 1.386(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.401(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(4) . ?
C5 H5 0.9500 . ?
C6 N7 1.419(3) . ?
N7 C12 1.407(3) . ?
N7 C8 1.471(3) . ?
C8 C9 1.521(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.523(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.519(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C17 1.392(4) . ?
C12 C13 1.413(3) . ?
C13 C14 1.388(3) . ?
C14 C15 1.393(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(4) . ?
C16 C17 1.393(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.385(4) . ?
C18 C23 1.398(3) . ?
C19 C20 1.383(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.397(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.394(4) . ?
C21 C24 1.495(4) . ?
C22 C23 1.385(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

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
C13 S1 C1 98.41(13) . . ?
O2 S2 O1 119.51(12) . . ?
O2 S2 C18 109.22(13) . . ?
O1 S2 C18 107.92(13) . . ?
O2 S2 C15 108.19(13) . . ?
O1 S2 C15 107.91(12) . . ?
C18 S2 C15 102.83(12) . . ?
C2 C1 C6 121.2(2) . . ?
C2 C1 S1 119.1(2) . . ?
C6 C1 S1 119.63(19) . . ?
C3 C2 C1 119.9(3) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.5(3) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C1 C6 C5 118.7(2) . . ?
C1 C6 N7 119.3(2) . . ?
C5 C6 N7 122.0(3) . . ?
C12 N7 C6 117.9(2) . . ?
C12 N7 C8 119.4(2) . . ?
C6 N7 C8 118.2(2) . . ?
N7 C8 C9 113.4(2) . . ?
N7 C8 H8A 108.9 . . ?
C9 C8 H8A 108.9 . . ?
N7 C8 H8B 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C8 C9 C10 111.5(2) . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C11 C10 C9 112.1(2) . . ?
C11 C10 H10A 109.2 . . ?
C9 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C12 N7 122.0(2) . . ?
C17 C12 C13 119.0(2) . . ?
N7 C12 C13 119.0(2) . . ?
C14 C13 C12 120.4(2) . . ?
C14 C13 S1 120.1(2) . . ?
C12 C13 S1 119.31(19) . . ?
C13 C14 C15 119.2(2) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C16 C15 C14 121.1(2) . . ?
C16 C15 S2 118.1(2) . . ?
C14 C15 S2 120.63(19) . . ?
C15 C16 C17 119.4(3) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C12 C17 C16 120.7(2) . . ?
C12 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C23 120.6(3) . . ?
C19 C18 S2 120.03(19) . . ?
C23 C18 S2 119.2(2) . . ?
C20 C19 C18 119.2(2) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C19 C20 C21 121.8(3) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C22 C21 C20 117.6(3) . . ?
C22 C21 C24 121.3(2) . . ?
C20 C21 C24 121.0(3) . . ?
C23 C22 C21 121.8(2) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C22 C23 C18 118.9(3) . . ?
C22 C23 H23 120.6 . . ?
C18 C23 H23 120.6 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

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
C13 S1 C1 C2 149.0(2) . . . . ?
C13 S1 C1 C6 -34.5(2) . . . . ?
C6 C1 C2 C3 0.4(4) . . . . ?
S1 C1 C2 C3 176.8(2) . . . . ?
C1 C2 C3 C4 2.1(5) . . . . ?
C2 C3 C4 C5 -1.2(5) . . . . ?
C3 C4 C5 C6 -2.3(4) . . . . ?
C2 C1 C6 C5 -3.8(4) . . . . ?
S1 C1 C6 C5 179.8(2) . . . . ?
C2 C1 C6 N7 175.6(2) . . . . ?
S1 C1 C6 N7 -0.8(4) . . . . ?
C4 C5 C6 C1 4.7(4) . . . . ?
C4 C5 C6 N7 -174.7(3) . . . . ?
C1 C6 N7 C12 44.7(4) . . . . ?
C5 C6 N7 C12 -135.9(3) . . . . ?
C1 C6 N7 C8 -159.1(3) . . . . ?
C5 C6 N7 C8 20.3(4) . . . . ?
C12 N7 C8 C9 -58.7(3) . . . . ?
C6 N7 C8 C9 145.4(3) . . . . ?
N7 C8 C9 C10 -173.9(2) . . . . ?
C8 C9 C10 C11 -164.9(3) . . . . ?
C6 N7 C12 C17 139.6(3) . . . . ?
C8 N7 C12 C17 -16.4(4) . . . . ?
C6 N7 C12 C13 -41.6(4) . . . . ?
C8 N7 C12 C13 162.5(2) . . . . ?
C17 C12 C13 C14 -1.1(4) . . . . ?
N7 C12 C13 C14 180.0(2) . . . . ?
C17 C12 C13 S1 174.4(2) . . . . ?
N7 C12 C13 S1 -4.5(3) . . . . ?
C1 S1 C13 C14 -147.3(2) . . . . ?
C1 S1 C13 C12 37.2(2) . . . . ?
C12 C13 C14 C15 3.9(4) . . . . ?
S1 C13 C14 C15 -171.6(2) . . . . ?
C13 C14 C15 C16 -3.7(4) . . . . ?
C13 C14 C15 S2 180.00(19) . . . . ?
O2 S2 C15 C16 165.8(2) . . . . ?
O1 S2 C15 C16 35.2(2) . . . . ?
C18 S2 C15 C16 -78.7(2) . . . . ?
O2 S2 C15 C14 -17.8(3) . . . . ?
O1 S2 C15 C14 -148.4(2) . . . . ?
C18 S2 C15 C14 97.7(2) . . . . ?
C14 C15 C16 C17 0.6(4) . . . . ?
S2 C15 C16 C17 177.0(2) . . . . ?
N7 C12 C17 C16 176.8(2) . . . . ?
C13 C12 C17 C16 -2.0(4) . . . . ?
C15 C16 C17 C12 2.3(4) . . . . ?
O2 S2 C18 C19 -150.0(2) . . . . ?
O1 S2 C18 C19 -18.7(2) . . . . ?
C15 S2 C18 C19 95.2(2) . . . . ?
O2 S2 C18 C23 34.5(2) . . . . ?
O1 S2 C18 C23 165.90(19) . . . . ?
C15 S2 C18 C23 -80.2(2) . . . . ?
C23 C18 C19 C20 0.3(4) . . . . ?
S2 C18 C19 C20 -175.08(19) . . . . ?
C18 C19 C20 C21 -0.7(4) . . . . ?
C19 C20 C21 C22 0.5(4) . . . . ?
C19 C20 C21 C24 179.8(2) . . . . ?
C20 C21 C22 C23 0.2(4) . . . . ?
C24 C21 C22 C23 -179.1(3) . . . . ?
C21 C22 C23 C18 -0.6(4) . . . . ?
C19 C18 C23 C22 0.4(4) . . . . ?
S2 C18 C23 C22 175.7(2) . . . . ?

#----------------------------------------------------------------------------#
#===END OF CIF FILE FOR KYT01                                                #
#----------------------------------------------------------------------------#
####################################################################### 
# 
# 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_15501
_database_code_depnum_ccdc_archive 'CCDC 1856161'
loop_
_audit_author_name
_audit_author_address
'Rong Zhang'
;Tianjin university of Technology
China
;
_audit_update_record             
;
2018-07-16 deposited with the CCDC.	2019-04-23 downloaded from the CCDC.
;
_audit_creation_date             2017-06-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.4(C25 H22 N2 O2 S2)'
_chemical_formula_sum            'C11 H10 Cl0 N O S0.10'
_chemical_formula_weight         175.41
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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                   12.5619(2)
_cell_length_b                   19.6420(4)
_cell_length_c                   9.1574(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.832(2)
_cell_angle_gamma                90
_cell_volume                     2219.25(8)
_cell_formula_units_Z            10
_cell_measurement_reflns_used    6065
_cell_measurement_temperature    299.83(10)
_cell_measurement_theta_max      78.5110
_cell_measurement_theta_min      3.5500
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.23a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             926
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13319
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.371
_diffrn_reflns_theta_min         3.582
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.83(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     37.00  75.00   0.50    0.50    --    0.00  19.00-150.00   76
  2  ω    -87.00  17.00   0.50    0.50    --    0.00 -38.00  90.00  208
  3  ω    -36.00 -10.00   0.50    0.50    --    0.00 -38.00 -60.00   52
  4  ω    -80.00 -40.00   0.50    0.50    --    0.00 -38.00 -60.00   80
  5  ω     90.00 185.00   0.50    3.00    --  106.20  30.00 -60.00  190
  6  ω     83.00 109.00   0.50    3.00    --  106.20 -61.00   0.00   52
  7  ω     92.00 180.00   0.50    3.00    --  106.20  30.00-120.00  176
  8  ω    161.00 194.00   0.50    3.00    --  106.20  30.00 -30.00   66
  9  ω     90.00 141.00   0.50    3.00    --  106.20  30.00 -30.00  102
 10  ω     36.00 107.00   0.50    3.00    --  106.20 -45.00  30.00  142
 11  ω    109.00 158.00   0.50    3.00    --  106.20  45.00  30.00   98
 12  ω     17.00 123.00   0.50    3.00    --  106.20 -61.00  30.00  212
 13  ω     90.00 188.00   0.50    3.00    --  106.20  30.00 -90.00  196
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): 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      -0.0991706000
_diffrn_orient_matrix_UB_12      0.0061399000
_diffrn_orient_matrix_UB_13      -0.1268491000
_diffrn_orient_matrix_UB_21      0.0475282000
_diffrn_orient_matrix_UB_22      0.0656806000
_diffrn_orient_matrix_UB_23      -0.0539243000
_diffrn_orient_matrix_UB_31      0.0590801000
_diffrn_orient_matrix_UB_32      -0.0424519000
_diffrn_orient_matrix_UB_33      -0.1016695000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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                3863
_reflns_number_total             4561
_reflns_odcompleteness_completeness 96.12
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.39.23a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.23a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.23a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4561
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0536
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0806P)²+0.7492P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.1608
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C24(H24A,H24B), C23(H23A,H23B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C2(H2), C19(H19), C15(H15), C8(H8), C14(H14), C20(H20),
 C18(H18), C11(H11), C16(H16), C9(H9), C3(H3)
2.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C)
;
_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
S2 S 0.51443(5) 0.68029(3) 0.20418(7) 0.05251(18) Uani 1 1 d . . . . .
S1 S 0.10544(5) 0.57428(3) 0.12692(8) 0.0636(2) Uani 1 1 d . . . . .
O2 O 0.56018(15) 0.74651(9) 0.2435(3) 0.0709(5) Uani 1 1 d . . . . .
O1 O 0.51134(15) 0.65672(10) 0.0557(2) 0.0647(4) Uani 1 1 d . . . . .
N2 N 0.49252(17) 0.52617(10) 0.2067(3) 0.0618(5) Uani 1 1 d . . . . .
N1 N 0.07421(19) 0.67490(12) 0.3557(3) 0.0673(6) Uani 1 1 d . . . . .
C4 C -0.2013(3) 0.6938(2) 0.1281(6) 0.0969(13) Uani 1 1 d . . . . .
H4 H -0.265534 0.716916 0.131101 0.116 Uiso 1 1 calc R . . . .
C5 C -0.1133(2) 0.70298(16) 0.2412(4) 0.0797(9) Uani 1 1 d . . . . .
H5 H -0.118098 0.733219 0.317866 0.096 Uiso 1 1 calc R . . . .
C2 C -0.1007(2) 0.61657(17) 0.0065(4) 0.0787(8) Uani 1 1 d . . . . .
H2 H -0.095644 0.588630 -0.073960 0.094 Uiso 1 1 calc R . . . .
C25 C 0.1289(7) 0.5348(5) 0.7225(8) 0.214(4) Uani 1 1 d . . . . .
H25A H 0.128496 0.489082 0.685213 0.322 Uiso 1 1 calc GR . . . .
H25B H 0.088821 0.536423 0.802022 0.322 Uiso 1 1 calc GR . . . .
H25C H 0.202226 0.548890 0.758829 0.322 Uiso 1 1 calc GR . . . .
C19 C 0.5365(3) 0.41327(14) 0.3038(5) 0.0912(12) Uani 1 1 d . . . . .
H19 H 0.524615 0.366666 0.292751 0.109 Uiso 1 1 calc R . . . .
C17 C 0.6275(2) 0.50814(14) 0.4332(3) 0.0653(7) Uani 1 1 d . . . . .
C15 C 0.7191(3) 0.6059(2) 0.5574(4) 0.0870(9) Uani 1 1 d . . . . .
H15 H 0.769831 0.624387 0.634226 0.104 Uiso 1 1 calc R . . . .
C12 C 0.20205(18) 0.63518(11) 0.2069(3) 0.0504(5) Uani 1 1 d . . . . .
C8 C 0.2567(2) 0.72324(13) 0.3875(3) 0.0632(6) Uani 1 1 d . . . . .
H8 H 0.240857 0.753240 0.459019 0.076 Uiso 1 1 calc R . . . .
C10 C 0.38216(19) 0.68035(11) 0.2425(3) 0.0507(5) Uani 1 1 d . . . . .
C14 C 0.6597(2) 0.64849(16) 0.4497(3) 0.0697(7) Uani 1 1 d . . . . .
H14 H 0.670379 0.695317 0.456327 0.084 Uiso 1 1 calc R . . . .
C21 C 0.56685(18) 0.55036(11) 0.3220(3) 0.0507(5) Uani 1 1 d . . . . .
C20 C 0.4800(3) 0.45949(14) 0.1984(4) 0.0782(8) Uani 1 1 d . . . . .
H20 H 0.430974 0.441814 0.118541 0.094 Uiso 1 1 calc R . . . .
C13 C 0.58590(17) 0.62207(11) 0.3347(3) 0.0504(5) Uani 1 1 d . . . . .
C18 C 0.6077(3) 0.43769(16) 0.4198(5) 0.0844(10) Uani 1 1 d . . . . .
H18 H 0.643890 0.408024 0.491480 0.101 Uiso 1 1 calc R . . . .
C11 C 0.30334(18) 0.63636(11) 0.1679(2) 0.0499(5) Uani 1 1 d . . . . .
H11 H 0.318527 0.608151 0.092855 0.060 Uiso 1 1 calc R . . . .
C16 C 0.7029(3) 0.5377(2) 0.5499(4) 0.0848(10) Uani 1 1 d . . . . .
H16 H 0.742064 0.509809 0.622919 0.102 Uiso 1 1 calc R . . . .
C9 C 0.3583(2) 0.72401(12) 0.3516(3) 0.0587(6) Uani 1 1 d . . . . .
H9 H 0.410895 0.753712 0.400167 0.070 Uiso 1 1 calc R . . . .
C22 C 0.0600(3) 0.69729(19) 0.5047(4) 0.0848(9) Uani 1 1 d . . . . .
H22A H 0.107035 0.736033 0.534123 0.102 Uiso 1 1 calc R . . . .
H22B H -0.014135 0.712602 0.498242 0.102 Uiso 1 1 calc R . . . .
C7 C 0.1771(2) 0.67815(11) 0.3183(3) 0.0542(5) Uani 1 1 d . . . . .
C24 C 0.0809(6) 0.5783(3) 0.6084(6) 0.143(2) Uani 1 1 d . . . . .
H24A H 0.111733 0.565839 0.522599 0.172 Uiso 1 1 calc R . . . .
H24B H 0.005179 0.565188 0.584942 0.172 Uiso 1 1 calc R . . . .
C1 C -0.0127(2) 0.62368(13) 0.1224(3) 0.0612(6) Uani 1 1 d . . . . .
C23 C 0.0814(11) 0.6492(3) 0.6119(7) 0.288(7) Uani 1 1 d . . . . .
H23A H 0.033099 0.660471 0.679486 0.345 Uiso 1 1 calc R . . . .
H23B H 0.153542 0.660621 0.664876 0.345 Uiso 1 1 calc R . . . .
C6 C -0.0171(2) 0.66739(13) 0.2421(3) 0.0613(6) Uani 1 1 d . . . . .
C3 C -0.1958(2) 0.6513(2) 0.0111(5) 0.0957(12) Uani 1 1 d . . . . .
H3 H -0.255769 0.645736 -0.064734 0.115 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S2 O2 1.4402(18) . ?
S2 O1 1.4299(19) . ?
S2 C10 1.762(2) . ?
S2 C13 1.772(2) . ?
S1 C12 1.762(2) . ?
S1 C1 1.767(3) . ?
N2 C21 1.358(3) . ?
N2 C20 1.320(3) . ?
N1 C22 1.476(4) . ?
N1 C7 1.399(3) . ?
N1 C6 1.404(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(6) . ?
C4 C3 1.371(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.395(4) . ?
C2 H2 0.9300 . ?
C2 C1 1.388(4) . ?
C2 C3 1.384(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 C24 1.396(9) . ?
C19 H19 0.9300 . ?
C19 C20 1.415(5) . ?
C19 C18 1.342(5) . ?
C17 C21 1.419(3) . ?
C17 C18 1.407(4) . ?
C17 C16 1.412(5) . ?
C15 H15 0.9300 . ?
C15 C14 1.397(4) . ?
C15 C16 1.355(5) . ?
C12 C11 1.385(3) . ?
C12 C7 1.404(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.376(4) . ?
C8 C7 1.396(4) . ?
C10 C11 1.393(3) . ?
C10 C9 1.391(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.367(3) . ?
C21 C13 1.430(3) . ?
C20 H20 0.9300 . ?
C18 H18 0.9300 . ?
C11 H11 0.9300 . ?
C16 H16 0.9300 . ?
C9 H9 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.352(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C23 1.394(8) . ?
C1 C6 1.402(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C3 H3 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
O2 S2 C10 107.25(11) . . ?
O2 S2 C13 106.65(12) . . ?
O1 S2 O2 117.94(12) . . ?
O1 S2 C10 109.37(11) . . ?
O1 S2 C13 110.62(11) . . ?
C10 S2 C13 104.08(10) . . ?
C12 S1 C1 98.45(11) . . ?
C20 N2 C21 116.7(2) . . ?
C7 N1 C22 119.4(2) . . ?
C7 N1 C6 119.1(2) . . ?
C6 N1 C22 119.5(2) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.1(3) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.7(4) . . ?
C6 C5 H5 119.6 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C3 C2 C1 119.7(4) . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C18 C19 C20 119.0(3) . . ?
C18 C17 C21 116.7(3) . . ?
C18 C17 C16 123.5(3) . . ?
C16 C17 C21 119.8(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.1(3) . . ?
C11 C12 S1 119.91(16) . . ?
C11 C12 C7 121.2(2) . . ?
C7 C12 S1 118.66(18) . . ?
C9 C8 H8 119.5 . . ?
C9 C8 C7 121.0(2) . . ?
C7 C8 H8 119.5 . . ?
C11 C10 S2 120.79(18) . . ?
C9 C10 S2 118.84(19) . . ?
C9 C10 C11 120.4(2) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 C15 120.7(3) . . ?
C13 C14 H14 119.6 . . ?
N2 C21 C17 123.5(2) . . ?
N2 C21 C13 119.2(2) . . ?
C17 C21 C13 117.3(2) . . ?
N2 C20 C19 123.9(3) . . ?
N2 C20 H20 118.0 . . ?
C19 C20 H20 118.0 . . ?
C14 C13 S2 117.30(19) . . ?
C14 C13 C21 121.0(2) . . ?
C21 C13 S2 121.69(18) . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C12 C11 C10 119.1(2) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C17 C16 H16 119.4 . . ?
C15 C16 C17 121.1(3) . . ?
C15 C16 H16 119.4 . . ?
C8 C9 C10 120.0(2) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
N1 C22 H22A 108.5 . . ?
N1 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
C23 C22 N1 114.9(3) . . ?
C23 C22 H22A 108.5 . . ?
C23 C22 H22B 108.5 . . ?
N1 C7 C12 119.5(2) . . ?
C8 C7 N1 122.3(2) . . ?
C8 C7 C12 118.2(2) . . ?
C25 C24 H24A 105.7 . . ?
C25 C24 H24B 105.7 . . ?
H24A C24 H24B 106.1 . . ?
C23 C24 C25 126.5(7) . . ?
C23 C24 H24A 105.7 . . ?
C23 C24 H24B 105.7 . . ?
C2 C1 S1 120.5(2) . . ?
C2 C1 C6 121.2(3) . . ?
C6 C1 S1 118.3(2) . . ?
C22 C23 C24 133.0(6) . . ?
C22 C23 H23A 104.0 . . ?
C22 C23 H23B 104.0 . . ?
C24 C23 H23A 104.0 . . ?
C24 C23 H23B 104.0 . . ?
H23A C23 H23B 105.5 . . ?
C5 C6 N1 122.5(3) . . ?
C5 C6 C1 117.6(3) . . ?
C1 C6 N1 119.8(2) . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?

_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 2.873
_oxdiff_exptl_absorpt_empirical_full_min 0.595
