# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_181107_s4_lyj_l13
_database_code_depnum_ccdc_archive 'CCDC 1959108'
loop_
_audit_author_name
_audit_author_address
'Yanju Luo'
;College of Chemistry, Sichuan University
China
;
_audit_update_record             
;
2019-10-14 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;
_audit_creation_date             2018-11-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C27 H21 N O2 S'
_chemical_formula_sum            'C27 H21 N O2 S'
_chemical_formula_weight         423.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         c12h12n2o3s1
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'

_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                   18.1383(19)
_cell_length_b                   7.9990(6)
_cell_length_c                   15.0009(15)
_cell_angle_alpha                90
_cell_angle_beta                 106.602(11)
_cell_angle_gamma                90
_cell_volume                     2085.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2590
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7570
_cell_measurement_theta_min      3.4300
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.940
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.862
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10586
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.065
_diffrn_reflns_theta_min         3.119
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -4.00   22.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -99.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -82.00    1.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -57.0000 -180.0000 83

#__ type_ start__ end____ width___ exp.time_
  3 omega  -86.00   -2.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -19.0000   60.0000 84

#__ type_ start__ end____ width___ exp.time_
  4 omega    7.00   44.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669   57.0000 -180.0000 37
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0402006000
_diffrn_orient_matrix_UB_12      -0.0150987000
_diffrn_orient_matrix_UB_13      0.0121397000
_diffrn_orient_matrix_UB_21      -0.0000576000
_diffrn_orient_matrix_UB_22      0.0168142000
_diffrn_orient_matrix_UB_23      -0.0464345000
_diffrn_orient_matrix_UB_31      0.0071109000
_diffrn_orient_matrix_UB_32      0.0857420000
_diffrn_orient_matrix_UB_33      0.0112056000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3380
_reflns_number_total             4803
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4803
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.027
_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)+(0.0549P)²+0.4957P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1308
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C11(H11), C12(H12), C17(H17),
 C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.35413(3) 0.17636(6) 0.03721(3) 0.04144(16) Uani 1 1 d . . . . .
O1 O 0.31301(9) 0.09346(18) -0.04702(10) 0.0591(4) Uani 1 1 d . . . . .
O2 O 0.42427(9) 0.09927(18) 0.09035(10) 0.0578(4) Uani 1 1 d . . . . .
N1 N 0.16343(10) 0.2073(2) 0.29763(12) 0.0488(4) Uani 1 1 d . . . . .
C1 C 0.37361(11) 0.3840(2) 0.01378(13) 0.0398(4) Uani 1 1 d . . . . .
C2 C 0.38953(12) 0.4133(3) -0.06989(14) 0.0521(5) Uani 1 1 d . . . . .
H2 H 0.3856 0.3270 -0.1125 0.063 Uiso 1 1 calc R . . . .
C3 C 0.41105(13) 0.5703(3) -0.08953(16) 0.0600(6) Uani 1 1 d . . . . .
H3 H 0.4225 0.5908 -0.1451 0.072 Uiso 1 1 calc R . . . .
C4 C 0.41548(14) 0.6963(3) -0.02679(17) 0.0609(6) Uani 1 1 d . . . . .
H4 H 0.4302 0.8027 -0.0399 0.073 Uiso 1 1 calc R . . . .
C5 C 0.39836(13) 0.6673(2) 0.05626(16) 0.0508(5) Uani 1 1 d . . . . .
H5 H 0.4015 0.7554 0.0977 0.061 Uiso 1 1 calc R . . . .
C6 C 0.37647(10) 0.5094(2) 0.07936(13) 0.0391(4) Uani 1 1 d . . . . .
C7 C 0.36189(11) 0.4767(2) 0.17374(13) 0.0409(4) Uani 1 1 d . . . . .
C8 C 0.30258(10) 0.3370(2) 0.16917(12) 0.0351(4) Uani 1 1 d . . . . .
C9 C 0.25778(11) 0.3340(2) 0.23099(12) 0.0391(4) Uani 1 1 d . . . . .
H9 H 0.2622 0.4214 0.2731 0.047 Uiso 1 1 calc R . . . .
C10 C 0.20692(11) 0.2051(2) 0.23158(13) 0.0429(5) Uani 1 1 d . . . . .
C11 C 0.19768(13) 0.0751(3) 0.16876(15) 0.0532(6) Uani 1 1 d . . . . .
H11 H 0.1626 -0.0100 0.1680 0.064 Uiso 1 1 calc R . . . .
C12 C 0.24121(13) 0.0738(2) 0.10728(15) 0.0511(5) Uani 1 1 d . . . . .
H12 H 0.2354 -0.0126 0.0644 0.061 Uiso 1 1 calc R . . . .
C13 C 0.29375(11) 0.2009(2) 0.10901(13) 0.0381(4) Uani 1 1 d . . . . .
C14 C 0.33483(17) 0.6385(3) 0.21078(18) 0.0715(8) Uani 1 1 d . . . . .
H14A H 0.2855 0.6707 0.1706 0.107 Uiso 1 1 calc GR . . . .
H14B H 0.3714 0.7261 0.2125 0.107 Uiso 1 1 calc GR . . . .
H14C H 0.3307 0.6195 0.2724 0.107 Uiso 1 1 calc GR . . . .
C15 C 0.43865(13) 0.4212(3) 0.24282(15) 0.0643(7) Uani 1 1 d . . . . .
H15A H 0.4321 0.4095 0.3038 0.097 Uiso 1 1 calc GR . . . .
H15B H 0.4775 0.5037 0.2444 0.097 Uiso 1 1 calc GR . . . .
H15C H 0.4542 0.3160 0.2232 0.097 Uiso 1 1 calc GR . . . .
C16 C 0.11953(12) 0.3427(3) 0.31168(14) 0.0489(5) Uani 1 1 d . . . . .
C17 C 0.10116(13) 0.4919(3) 0.26270(16) 0.0589(6) Uani 1 1 d . . . . .
H17 H 0.1213 0.5176 0.2138 0.071 Uiso 1 1 calc R . . . .
C18 C 0.05204(15) 0.6004(3) 0.28915(18) 0.0716(7) Uani 1 1 d . . . . .
H18 H 0.0397 0.7022 0.2585 0.086 Uiso 1 1 calc R . . . .
C19 C 0.02082(15) 0.5596(4) 0.3609(2) 0.0789(8) Uani 1 1 d . . . . .
H19 H -0.0130 0.6336 0.3765 0.095 Uiso 1 1 calc R . . . .
C20 C 0.03876(15) 0.4138(4) 0.40880(18) 0.0749(8) Uani 1 1 d . . . . .
H20 H 0.0177 0.3891 0.4570 0.090 Uiso 1 1 calc R . . . .
C21 C 0.08874(13) 0.3021(3) 0.38521(14) 0.0567(6) Uani 1 1 d . . . . .
C22 C 0.11688(13) 0.1371(3) 0.41729(15) 0.0573(6) Uani 1 1 d . . . . .
C23 C 0.10716(17) 0.0325(4) 0.48768(17) 0.0796(8) Uani 1 1 d . . . . .
H23 H 0.0771 0.0659 0.5254 0.096 Uiso 1 1 calc R . . . .
C24 C 0.1431(2) -0.1211(4) 0.5000(2) 0.0911(10) Uani 1 1 d . . . . .
H24 H 0.1368 -0.1923 0.5463 0.109 Uiso 1 1 calc R . . . .
C25 C 0.18850(18) -0.1712(4) 0.4442(2) 0.0810(8) Uani 1 1 d . . . . .
H25 H 0.2122 -0.2753 0.4542 0.097 Uiso 1 1 calc R . . . .
C26 C 0.19927(14) -0.0703(3) 0.37454(17) 0.0645(6) Uani 1 1 d . . . . .
H26 H 0.2300 -0.1045 0.3378 0.077 Uiso 1 1 calc R . . . .
C27 C 0.16276(12) 0.0839(3) 0.36097(14) 0.0505(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.4332(14) . ?
S1 O2 1.4335(15) . ?
S1 C1 1.7545(19) . ?
S1 C13 1.7529(19) . ?
N1 C10 1.432(2) . ?
N1 C16 1.396(3) . ?
N1 C27 1.372(3) . ?
C1 C2 1.386(3) . ?
C1 C6 1.395(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.365(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.387(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.397(3) . ?
C6 C7 1.535(3) . ?
C7 C8 1.539(3) . ?
C7 C14 1.543(3) . ?
C7 C15 1.544(3) . ?
C8 C9 1.397(2) . ?
C8 C13 1.394(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.385(3) . ?
C10 C11 1.381(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.375(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.389(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.391(3) . ?
C16 C21 1.409(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.381(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.391(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.359(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.389(3) . ?
C21 C22 1.447(3) . ?
C22 C23 1.397(3) . ?
C22 C27 1.410(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.378(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.390(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.378(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.387(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
O1 S1 O2 116.55(9) . . ?
O1 S1 C1 110.20(9) . . ?
O1 S1 C13 109.53(9) . . ?
O2 S1 C1 108.73(9) . . ?
O2 S1 C13 108.51(9) . . ?
C13 S1 C1 102.36(9) . . ?
C16 N1 C10 124.39(17) . . ?
C27 N1 C10 125.84(18) . . ?
C27 N1 C16 109.60(17) . . ?
C2 C1 S1 116.59(15) . . ?
C2 C1 C6 122.78(18) . . ?
C6 C1 S1 120.55(14) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.7(2) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.5(2) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.8(2) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.7(2) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C5 115.53(18) . . ?
C1 C6 C7 123.10(16) . . ?
C5 C6 C7 121.26(17) . . ?
C6 C7 C8 112.65(14) . . ?
C6 C7 C14 110.19(16) . . ?
C6 C7 C15 107.94(16) . . ?
C8 C7 C14 109.57(17) . . ?
C8 C7 C15 107.83(16) . . ?
C14 C7 C15 108.54(19) . . ?
C9 C8 C7 120.97(15) . . ?
C13 C8 C7 123.06(17) . . ?
C13 C8 C9 115.81(16) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 C8 122.11(17) . . ?
C10 C9 H9 118.9 . . ?
C9 C10 N1 119.64(17) . . ?
C11 C10 N1 119.87(18) . . ?
C11 C10 C9 120.48(18) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.86(19) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.28(18) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 S1 120.59(14) . . ?
C12 C13 S1 116.90(14) . . ?
C12 C13 C8 122.37(18) . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 C21 108.05(19) . . ?
C17 C16 N1 130.32(19) . . ?
C17 C16 C21 121.5(2) . . ?
C16 C17 H17 121.2 . . ?
C18 C17 C16 117.7(2) . . ?
C18 C17 H17 121.2 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.9(3) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.4(3) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.5(2) . . ?
C21 C20 H20 120.2 . . ?
C16 C21 C22 106.8(2) . . ?
C20 C21 C16 119.0(2) . . ?
C20 C21 C22 134.1(2) . . ?
C23 C22 C21 133.5(3) . . ?
C23 C22 C27 119.7(3) . . ?
C27 C22 C21 106.77(19) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 C22 118.6(3) . . ?
C24 C23 H23 120.7 . . ?
C23 C24 H24 119.5 . . ?
C23 C24 C25 121.0(3) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 119.2 . . ?
C26 C25 C24 121.6(3) . . ?
C26 C25 H25 119.2 . . ?
C25 C26 H26 121.1 . . ?
C25 C26 C27 117.8(3) . . ?
C27 C26 H26 121.1 . . ?
N1 C27 C22 108.7(2) . . ?
N1 C27 C26 130.0(2) . . ?
C26 C27 C22 121.3(2) . . ?

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 C1 C2 C3 -175.02(17) . . . . ?
S1 C1 C6 C5 175.17(15) . . . . ?
S1 C1 C6 C7 -1.0(3) . . . . ?
O1 S1 C1 C2 -35.41(19) . . . . ?
O1 S1 C1 C6 147.77(15) . . . . ?
O1 S1 C13 C8 -149.17(15) . . . . ?
O1 S1 C13 C12 35.05(18) . . . . ?
O2 S1 C1 C2 93.47(17) . . . . ?
O2 S1 C1 C6 -83.36(17) . . . . ?
O2 S1 C13 C8 82.60(16) . . . . ?
O2 S1 C13 C12 -93.19(17) . . . . ?
N1 C10 C11 C12 -178.65(19) . . . . ?
N1 C16 C17 C18 176.0(2) . . . . ?
N1 C16 C21 C20 -176.1(2) . . . . ?
N1 C16 C21 C22 1.2(2) . . . . ?
C1 S1 C13 C8 -32.25(17) . . . . ?
C1 S1 C13 C12 151.97(16) . . . . ?
C1 C2 C3 C4 -0.9(3) . . . . ?
C1 C6 C7 C8 -33.0(2) . . . . ?
C1 C6 C7 C14 -155.72(19) . . . . ?
C1 C6 C7 C15 85.9(2) . . . . ?
C2 C1 C6 C5 -1.5(3) . . . . ?
C2 C1 C6 C7 -177.63(18) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C4 C5 C6 C1 0.4(3) . . . . ?
C4 C5 C6 C7 176.65(19) . . . . ?
C5 C6 C7 C8 151.02(18) . . . . ?
C5 C6 C7 C14 28.3(3) . . . . ?
C5 C6 C7 C15 -90.0(2) . . . . ?
C6 C1 C2 C3 1.7(3) . . . . ?
C6 C7 C8 C9 -152.69(17) . . . . ?
C6 C7 C8 C13 32.0(2) . . . . ?
C7 C8 C9 C10 -176.52(17) . . . . ?
C7 C8 C13 S1 2.9(2) . . . . ?
C7 C8 C13 C12 178.43(18) . . . . ?
C8 C9 C10 N1 178.95(17) . . . . ?
C8 C9 C10 C11 -1.3(3) . . . . ?
C9 C8 C13 S1 -172.64(13) . . . . ?
C9 C8 C13 C12 2.9(3) . . . . ?
C9 C10 C11 C12 1.7(3) . . . . ?
C10 N1 C16 C17 7.3(3) . . . . ?
C10 N1 C16 C21 -176.83(18) . . . . ?
C10 N1 C27 C22 176.28(18) . . . . ?
C10 N1 C27 C26 -3.0(3) . . . . ?
C10 C11 C12 C13 0.3(3) . . . . ?
C11 C12 C13 S1 173.01(17) . . . . ?
C11 C12 C13 C8 -2.7(3) . . . . ?
C13 S1 C1 C2 -151.85(16) . . . . ?
C13 S1 C1 C6 31.32(18) . . . . ?
C13 C8 C9 C10 -0.9(3) . . . . ?
C14 C7 C8 C9 -29.6(2) . . . . ?
C14 C7 C8 C13 155.07(19) . . . . ?
C15 C7 C8 C9 88.3(2) . . . . ?
C15 C7 C8 C13 -87.0(2) . . . . ?
C16 N1 C10 C9 51.5(3) . . . . ?
C16 N1 C10 C11 -128.2(2) . . . . ?
C16 N1 C27 C22 0.8(2) . . . . ?
C16 N1 C27 C26 -178.5(2) . . . . ?
C16 C17 C18 C19 -1.4(4) . . . . ?
C16 C21 C22 C23 179.2(2) . . . . ?
C16 C21 C22 C27 -0.7(2) . . . . ?
C17 C16 C21 C20 0.2(3) . . . . ?
C17 C16 C21 C22 177.53(19) . . . . ?
C17 C18 C19 C20 1.5(4) . . . . ?
C18 C19 C20 C21 -0.6(4) . . . . ?
C19 C20 C21 C16 -0.2(4) . . . . ?
C19 C20 C21 C22 -176.6(2) . . . . ?
C20 C21 C22 C23 -4.0(5) . . . . ?
C20 C21 C22 C27 176.0(3) . . . . ?
C21 C16 C17 C18 0.6(3) . . . . ?
C21 C22 C23 C24 -180.0(3) . . . . ?
C21 C22 C27 N1 0.0(2) . . . . ?
C21 C22 C27 C26 179.4(2) . . . . ?
C22 C23 C24 C25 0.5(4) . . . . ?
C23 C22 C27 N1 -180.0(2) . . . . ?
C23 C22 C27 C26 -0.6(3) . . . . ?
C23 C24 C25 C26 -0.2(4) . . . . ?
C24 C25 C26 C27 -0.4(4) . . . . ?
C25 C26 C27 N1 -180.0(2) . . . . ?
C25 C26 C27 C22 0.8(3) . . . . ?
C27 N1 C10 C9 -123.4(2) . . . . ?
C27 N1 C10 C11 56.9(3) . . . . ?
C27 N1 C16 C17 -177.1(2) . . . . ?
C27 N1 C16 C21 -1.3(2) . . . . ?
C27 C22 C23 C24 0.0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_180906_s2_lyj_2
_database_code_depnum_ccdc_archive 'CCDC 1959109'
loop_
_audit_author_name
_audit_author_address
'Yanju Luo'
;College of Chemistry, Sichuan University
China
;
_audit_update_record             
;
2019-10-14 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;
_audit_creation_date             2018-09-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H20 N2 O2 S'
_chemical_formula_sum            'C26 H20 N2 O2 S'
_chemical_formula_weight         424.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         c12h12n2o3s1
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'

_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                   8.5006(4)
_cell_length_b                   31.1202(15)
_cell_length_c                   7.6409(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.895(5)
_cell_angle_gamma                90
_cell_volume                     2021.08(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2831
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0800
_cell_measurement_theta_min      3.5640
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.929
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10730
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.970
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   40.00   80.20   0.3000    1.2500
omega____ theta____ kappa____ phi______ frames
    -       16.8419   57.0000   60.0000 134

#__ type_ start__ end____ width___ exp.time_
  2 omega    2.00   81.50   0.3000    1.2500
omega____ theta____ kappa____ phi______ frames
    -       16.8419   57.0000   30.0000 265

#__ type_ start__ end____ width___ exp.time_
  3 omega   37.00   81.10   0.3000    1.2500
omega____ theta____ kappa____ phi______ frames
    -       16.8419  178.0000  -90.0000 147

#__ type_ start__ end____ width___ exp.time_
  4 omega    5.00   82.10   0.3000    1.2500
omega____ theta____ kappa____ phi______ frames
    -       16.8419   38.0000 -180.0000 257

#__ type_ start__ end____ width___ exp.time_
  5 omega  -24.00  -14.70   0.3000    1.2500
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -99.0000 -150.0000 31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0176083000
_diffrn_orient_matrix_UB_12      0.0140388000
_diffrn_orient_matrix_UB_13      -0.0707945000
_diffrn_orient_matrix_UB_21      0.0039418000
_diffrn_orient_matrix_UB_22      0.0178181000
_diffrn_orient_matrix_UB_23      0.0577284000
_diffrn_orient_matrix_UB_31      0.0814912000
_diffrn_orient_matrix_UB_32      0.0021909000
_diffrn_orient_matrix_UB_33      -0.0165623000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3105
_reflns_number_total             4032
_reflns_odcompleteness_completeness 96.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4032
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.029
_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)+(0.0440P)²+0.8697P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1153
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12), C17(H17),
 C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.70515(6) 0.02891(2) 0.18781(7) 0.04197(17) Uani 1 1 d . . . . .
O1 O 0.62886(19) -0.00322(5) 0.2914(2) 0.0619(5) Uani 1 1 d . . . . .
O2 O 0.7453(2) 0.01700(6) 0.0129(2) 0.0662(5) Uani 1 1 d . . . . .
N1 N 0.26717(18) 0.17618(5) 0.1447(2) 0.0381(4) Uani 1 1 d . . . . .
N20 N 0.4543(3) 0.28296(7) 0.2175(3) 0.0608(6) Uani 1 1 d . . . . .
C1 C 0.5854(2) 0.07443(6) 0.1788(2) 0.0335(4) Uani 1 1 d . . . . .
C2 C 0.4765(2) 0.07592(6) 0.0413(3) 0.0381(5) Uani 1 1 d . . . . .
H2 H 0.4742 0.0541 -0.0419 0.046 Uiso 1 1 calc R . . . .
C3 C 0.3725(2) 0.10957(7) 0.0280(3) 0.0392(5) Uani 1 1 d . . . . .
H3 H 0.3013 0.1111 -0.0654 0.047 Uiso 1 1 calc R . . . .
C4 C 0.3747(2) 0.14137(6) 0.1558(3) 0.0349(4) Uani 1 1 d . . . . .
C5 C 0.4838(2) 0.13953(6) 0.2927(3) 0.0355(5) Uani 1 1 d . . . . .
H5 H 0.4830 0.1609 0.3778 0.043 Uiso 1 1 calc R . . . .
C6 C 0.5948(2) 0.10650(6) 0.3064(2) 0.0319(4) Uani 1 1 d . . . . .
C7 C 0.7132(2) 0.10547(6) 0.4610(3) 0.0349(5) Uani 1 1 d . . . . .
C8 C 0.8653(2) 0.08080(6) 0.4200(3) 0.0362(5) Uani 1 1 d . . . . .
C9 C 1.0056(3) 0.08978(7) 0.5113(3) 0.0498(6) Uani 1 1 d . . . . .
H9 H 1.0059 0.1111 0.5966 0.060 Uiso 1 1 calc R . . . .
C10 C 1.1433(3) 0.06794(8) 0.4788(4) 0.0579(7) Uani 1 1 d . . . . .
H10 H 1.2340 0.0748 0.5424 0.069 Uiso 1 1 calc R . . . .
C11 C 1.1488(3) 0.03621(8) 0.3541(3) 0.0539(6) Uani 1 1 d . . . . .
H11 H 1.2427 0.0222 0.3308 0.065 Uiso 1 1 calc R . . . .
C12 C 1.0128(3) 0.02559(7) 0.2645(3) 0.0465(5) Uani 1 1 d . . . . .
H12 H 1.0136 0.0039 0.1808 0.056 Uiso 1 1 calc R . . . .
C13 C 0.8738(2) 0.04741(6) 0.2992(3) 0.0370(5) Uani 1 1 d . . . . .
C14 C 0.6327(3) 0.08263(8) 0.6141(3) 0.0541(6) Uani 1 1 d . . . . .
H14A H 0.5991 0.0545 0.5775 0.081 Uiso 1 1 calc GR . . . .
H14B H 0.5431 0.0990 0.6496 0.081 Uiso 1 1 calc GR . . . .
H14C H 0.7057 0.0800 0.7106 0.081 Uiso 1 1 calc GR . . . .
C15 C 0.7561(3) 0.15188(7) 0.5135(3) 0.0517(6) Uani 1 1 d . . . . .
H15A H 0.8254 0.1514 0.6139 0.078 Uiso 1 1 calc GR . . . .
H15B H 0.6621 0.1674 0.5414 0.078 Uiso 1 1 calc GR . . . .
H15C H 0.8076 0.1658 0.4180 0.078 Uiso 1 1 calc GR . . . .
C16 C 0.3035(2) 0.21973(6) 0.1662(3) 0.0383(5) Uani 1 1 d . . . . .
C17 C 0.4447(3) 0.24025(7) 0.2079(3) 0.0487(6) Uani 1 1 d . . . . .
H17 H 0.5342 0.2238 0.2295 0.058 Uiso 1 1 calc R . . . .
C18 C 0.3230(3) 0.30589(8) 0.1837(4) 0.0605(7) Uani 1 1 d . . . . .
H18 H 0.3302 0.3357 0.1909 0.073 Uiso 1 1 calc R . . . .
C19 C 0.1800(3) 0.28865(8) 0.1396(3) 0.0561(6) Uani 1 1 d . . . . .
H19 H 0.0933 0.3061 0.1171 0.067 Uiso 1 1 calc R . . . .
C20 C 0.1686(2) 0.24429(7) 0.1295(3) 0.0412(5) Uani 1 1 d . . . . .
C21 C 0.0450(2) 0.21467(7) 0.0816(3) 0.0428(5) Uani 1 1 d . . . . .
C22 C -0.1119(3) 0.22033(9) 0.0288(3) 0.0573(7) Uani 1 1 d . . . . .
H22 H -0.1558 0.2477 0.0224 0.069 Uiso 1 1 calc R . . . .
C23 C -0.1990(3) 0.18484(10) -0.0132(3) 0.0618(7) Uani 1 1 d . . . . .
H23 H -0.3024 0.1882 -0.0524 0.074 Uiso 1 1 calc R . . . .
C24 C -0.1361(3) 0.14384(9) 0.0017(3) 0.0540(6) Uani 1 1 d . . . . .
H24 H -0.1991 0.1202 -0.0249 0.065 Uiso 1 1 calc R . . . .
C25 C 0.0176(3) 0.13729(7) 0.0550(3) 0.0463(5) Uani 1 1 d . . . . .
H25 H 0.0589 0.1097 0.0660 0.056 Uiso 1 1 calc R . . . .
C26 C 0.1085(2) 0.17331(7) 0.0919(3) 0.0376(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.4362(17) . ?
S1 O2 1.4329(17) . ?
S1 C1 1.7454(19) . ?
S1 C13 1.753(2) . ?
N1 C4 1.419(2) . ?
N1 C16 1.399(2) . ?
N1 C26 1.404(2) . ?
N20 C17 1.333(3) . ?
N20 C18 1.346(3) . ?
C1 C2 1.390(3) . ?
C1 C6 1.397(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.374(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(3) . ?
C4 C5 1.388(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.398(3) . ?
C6 C7 1.540(2) . ?
C7 C8 1.540(3) . ?
C7 C14 1.538(3) . ?
C7 C15 1.542(3) . ?
C8 C9 1.400(3) . ?
C8 C13 1.392(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.380(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.373(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.375(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.392(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.392(3) . ?
C16 C20 1.403(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.366(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.386(3) . ?
C20 C21 1.440(3) . ?
C21 C22 1.399(3) . ?
C21 C26 1.397(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.365(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.388(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.378(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.388(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
O1 S1 C1 108.58(10) . . ?
O1 S1 C13 109.51(10) . . ?
O2 S1 O1 116.75(11) . . ?
O2 S1 C1 108.67(10) . . ?
O2 S1 C13 109.45(11) . . ?
C1 S1 C13 102.99(9) . . ?
C16 N1 C4 126.27(16) . . ?
C16 N1 C26 107.72(16) . . ?
C26 N1 C4 125.69(16) . . ?
C17 N20 C18 117.9(2) . . ?
C2 C1 S1 115.98(15) . . ?
C2 C1 C6 122.29(18) . . ?
C6 C1 S1 121.68(14) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.11(18) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.28(17) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 N1 119.99(16) . . ?
C5 C4 N1 119.90(18) . . ?
C5 C4 C3 120.11(18) . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 121.91(18) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C5 116.22(16) . . ?
C1 C6 C7 123.40(17) . . ?
C5 C6 C7 120.30(17) . . ?
C6 C7 C8 113.24(16) . . ?
C6 C7 C15 109.22(16) . . ?
C8 C7 C15 108.89(16) . . ?
C14 C7 C6 107.47(16) . . ?
C14 C7 C8 108.02(16) . . ?
C14 C7 C15 109.96(19) . . ?
C9 C8 C7 120.66(19) . . ?
C13 C8 C7 124.00(17) . . ?
C13 C8 C9 115.27(19) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 C8 122.0(2) . . ?
C10 C9 H9 119.0 . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.2(2) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.8(2) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.8(2) . . ?
C13 C12 H12 120.1 . . ?
C8 C13 S1 121.09(15) . . ?
C12 C13 S1 115.94(16) . . ?
C12 C13 C8 122.91(19) . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 C20 109.04(17) . . ?
C17 C16 N1 131.24(19) . . ?
C17 C16 C20 119.7(2) . . ?
N20 C17 C16 121.5(2) . . ?
N20 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
N20 C18 H18 117.6 . . ?
N20 C18 C19 124.8(2) . . ?
C19 C18 H18 117.6 . . ?
C18 C19 H19 121.1 . . ?
C18 C19 C20 117.8(2) . . ?
C20 C19 H19 121.1 . . ?
C16 C20 C21 107.01(18) . . ?
C19 C20 C16 118.4(2) . . ?
C19 C20 C21 134.6(2) . . ?
C22 C21 C20 132.9(2) . . ?
C26 C21 C20 107.20(17) . . ?
C26 C21 C22 119.9(2) . . ?
C21 C22 H22 120.7 . . ?
C23 C22 C21 118.5(2) . . ?
C23 C22 H22 120.7 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.2(2) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 119.2 . . ?
C25 C24 C23 121.5(2) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 H25 121.2 . . ?
C24 C25 C26 117.6(2) . . ?
C26 C25 H25 121.2 . . ?
C21 C26 N1 109.03(17) . . ?
C25 C26 N1 129.70(19) . . ?
C25 C26 C21 121.26(19) . . ?

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 C1 C2 C3 177.07(17) . . . . ?
S1 C1 C6 C5 -174.79(15) . . . . ?
S1 C1 C6 C7 2.0(3) . . . . ?
O1 S1 C1 C2 -89.95(17) . . . . ?
O1 S1 C1 C6 87.65(18) . . . . ?
O1 S1 C13 C8 -86.69(19) . . . . ?
O1 S1 C13 C12 90.76(19) . . . . ?
O2 S1 C1 C2 37.99(19) . . . . ?
O2 S1 C1 C6 -144.41(17) . . . . ?
O2 S1 C13 C8 144.16(17) . . . . ?
O2 S1 C13 C12 -38.4(2) . . . . ?
N1 C4 C5 C6 -178.22(18) . . . . ?
N1 C16 C17 N20 178.2(2) . . . . ?
N1 C16 C20 C19 -178.7(2) . . . . ?
N1 C16 C20 C21 -0.7(2) . . . . ?
N20 C18 C19 C20 0.3(4) . . . . ?
C1 S1 C13 C8 28.7(2) . . . . ?
C1 S1 C13 C12 -153.85(16) . . . . ?
C1 C2 C3 C4 -1.7(3) . . . . ?
C1 C6 C7 C8 28.2(3) . . . . ?
C1 C6 C7 C14 -91.0(2) . . . . ?
C1 C6 C7 C15 149.7(2) . . . . ?
C2 C1 C6 C5 2.7(3) . . . . ?
C2 C1 C6 C7 179.41(19) . . . . ?
C2 C3 C4 N1 -179.51(19) . . . . ?
C2 C3 C4 C5 1.6(3) . . . . ?
C3 C4 C5 C6 0.7(3) . . . . ?
C4 N1 C16 C17 -2.5(4) . . . . ?
C4 N1 C16 C20 174.58(19) . . . . ?
C4 N1 C26 C21 -174.37(19) . . . . ?
C4 N1 C26 C25 6.5(4) . . . . ?
C4 C5 C6 C1 -2.7(3) . . . . ?
C4 C5 C6 C7 -179.60(18) . . . . ?
C5 C6 C7 C8 -155.16(18) . . . . ?
C5 C6 C7 C14 85.6(2) . . . . ?
C5 C6 C7 C15 -33.6(3) . . . . ?
C6 C1 C2 C3 -0.5(3) . . . . ?
C6 C7 C8 C9 155.28(19) . . . . ?
C6 C7 C8 C13 -27.9(3) . . . . ?
C7 C8 C9 C10 179.3(2) . . . . ?
C7 C8 C13 S1 -2.7(3) . . . . ?
C7 C8 C13 C12 -179.96(19) . . . . ?
C8 C9 C10 C11 0.1(4) . . . . ?
C9 C8 C13 S1 174.33(16) . . . . ?
C9 C8 C13 C12 -2.9(3) . . . . ?
C9 C10 C11 C12 -1.7(4) . . . . ?
C10 C11 C12 C13 1.0(4) . . . . ?
C11 C12 C13 S1 -175.99(18) . . . . ?
C11 C12 C13 C8 1.4(3) . . . . ?
C13 S1 C1 C2 154.01(16) . . . . ?
C13 S1 C1 C6 -28.39(19) . . . . ?
C13 C8 C9 C10 2.2(3) . . . . ?
C14 C7 C8 C9 -85.8(2) . . . . ?
C14 C7 C8 C13 91.0(2) . . . . ?
C15 C7 C8 C9 33.6(3) . . . . ?
C15 C7 C8 C13 -149.6(2) . . . . ?
C16 N1 C4 C3 -133.1(2) . . . . ?
C16 N1 C4 C5 45.9(3) . . . . ?
C16 N1 C26 C21 -0.5(2) . . . . ?
C16 N1 C26 C25 -179.6(2) . . . . ?
C16 C20 C21 C22 -178.4(3) . . . . ?
C16 C20 C21 C26 0.4(2) . . . . ?
C17 N20 C18 C19 -0.2(4) . . . . ?
C17 C16 C20 C19 -1.3(3) . . . . ?
C17 C16 C20 C21 176.7(2) . . . . ?
C18 N20 C17 C16 -0.7(4) . . . . ?
C18 C19 C20 C16 0.4(3) . . . . ?
C18 C19 C20 C21 -176.9(3) . . . . ?
C19 C20 C21 C22 -0.9(5) . . . . ?
C19 C20 C21 C26 177.9(3) . . . . ?
C20 C16 C17 N20 1.4(4) . . . . ?
C20 C21 C22 C23 178.1(2) . . . . ?
C20 C21 C26 N1 0.1(2) . . . . ?
C20 C21 C26 C25 179.3(2) . . . . ?
C21 C22 C23 C24 2.2(4) . . . . ?
C22 C21 C26 N1 179.1(2) . . . . ?
C22 C21 C26 C25 -1.8(3) . . . . ?
C22 C23 C24 C25 -1.6(4) . . . . ?
C23 C24 C25 C26 -0.7(4) . . . . ?
C24 C25 C26 N1 -178.7(2) . . . . ?
C24 C25 C26 C21 2.3(3) . . . . ?
C26 N1 C4 C3 39.7(3) . . . . ?
C26 N1 C4 C5 -141.4(2) . . . . ?
C26 N1 C16 C17 -176.3(2) . . . . ?
C26 N1 C16 C20 0.8(2) . . . . ?
C26 C21 C22 C23 -0.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
