# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_211128_s1_ly
_database_code_depnum_ccdc_archive 'CCDC 2158587'
loop_
_audit_author_name
_audit_author_address
liyuea
;liyue
China
;
_audit_update_record             
;
2022-03-15 deposited with the CCDC.	2022-08-07 downloaded from the CCDC.
;
_audit_creation_date             2021-11-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C17 H15 N O3 S'
_chemical_formula_sum            'C17 H15 N O3 S'
_chemical_formula_weight         313.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         c12h12n2o3
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                   5.1606(4)
_cell_length_b                   42.233(3)
_cell_length_c                   14.3998(11)
_cell_angle_alpha                90
_cell_angle_beta                 97.795(6)
_cell_angle_gamma                90
_cell_volume                     3109.4(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2570
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2680
_cell_measurement_theta_min      3.4580
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.927
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_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  0.0343
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13163
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.896
_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 0.984
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -43.00   17.00   0.2000   16.5000
omega____ theta____ kappa____ phi______ frames
    -       17.5086  -57.0000    0.0000 300

#__ type_ start__ end____ width___ exp.time_
  2 omega   -4.00   23.00   0.2000   16.5000
omega____ theta____ kappa____ phi______ frames
    -      -15.4773  -99.0000  -90.0000 135

#__ type_ start__ end____ width___ exp.time_
  3 omega   28.00   72.40   0.2000   16.5000
omega____ theta____ kappa____ phi______ frames
    -       17.5086   57.0000 -180.0000 222

#__ type_ start__ end____ width___ exp.time_
  4 omega  -80.00    1.00   0.2000   16.5000
omega____ theta____ kappa____ phi______ frames
    -      -15.4773  -57.0000 -150.0000 405
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0236105000
_diffrn_orient_matrix_UB_12      -0.0074253000
_diffrn_orient_matrix_UB_13      0.0445090000
_diffrn_orient_matrix_UB_21      -0.0170127000
_diffrn_orient_matrix_UB_22      -0.0150648000
_diffrn_orient_matrix_UB_23      -0.0218711000
_diffrn_orient_matrix_UB_31      0.1355897000
_diffrn_orient_matrix_UB_32      -0.0005845000
_diffrn_orient_matrix_UB_33      -0.0035095000
_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                4508
_reflns_number_total             6234
_reflns_odcompleteness_completeness 97.63
_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 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_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         0.207
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         6234
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      1.041
_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)+(0.0546P)²+0.0097P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1262
_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:
 C9(H9A,H9B), C26(H26A,H26B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C11(H11), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C28(H28), C30(H30),
  C31(H31), C32(H32), C33(H33), C34(H34)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C24(H24A,H24B,H24C)
;
_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 0.92491(10) 0.31565(2) 0.08192(4) 0.04563(17) Uani 1 1 d . . . . .
O1 O 0.2603(4) 0.36231(4) -0.25237(12) 0.0773(5) Uani 1 1 d . . . . .
O2 O 1.0249(3) 0.34306(4) 0.13353(11) 0.0578(4) Uani 1 1 d . . . . .
O3 O 1.1064(3) 0.29287(4) 0.05293(11) 0.0592(4) Uani 1 1 d . . . . .
C1 C 0.7202(4) 0.32793(5) -0.01886(14) 0.0404(5) Uani 1 1 d . . . . .
C2 C 0.5202(4) 0.34930(5) -0.01133(15) 0.0482(6) Uani 1 1 d . . . . .
H2 H 0.488857 0.356534 0.047116 0.058 Uiso 1 1 calc R . . . .
C3 C 0.3696(4) 0.35961(5) -0.09128(17) 0.0536(6) Uani 1 1 d . . . . .
H3 H 0.233042 0.373662 -0.086818 0.064 Uiso 1 1 calc R . . . .
C4 C 0.4178(5) 0.34943(5) -0.17821(16) 0.0525(6) Uani 1 1 d . . . . .
C5 C 0.6133(5) 0.32817(6) -0.18534(16) 0.0577(6) Uani 1 1 d . . . . .
H5 H 0.644651 0.321069 -0.243921 0.069 Uiso 1 1 calc R . . . .
C6 C 0.7647(5) 0.31723(5) -0.10504(16) 0.0552(6) Uani 1 1 d . . . . .
H6 H 0.896956 0.302580 -0.109645 0.066 Uiso 1 1 calc R . . . .
C7 C 0.3034(6) 0.35313(8) -0.34335(18) 0.0952(11) Uani 1 1 d . . . . .
H7A H 0.191189 0.365157 -0.388975 0.143 Uiso 1 1 calc GR . . . .
H7B H 0.265505 0.330985 -0.352027 0.143 Uiso 1 1 calc GR . . . .
H7C H 0.482621 0.356998 -0.350895 0.143 Uiso 1 1 calc GR . . . .
C8 C 0.7199(4) 0.29468(5) 0.14834(14) 0.0400(5) Uani 1 1 d . . . . .
C9 C 0.6329(4) 0.26300(5) 0.10797(15) 0.0460(5) Uani 1 1 d . . . . .
H9A H 0.464305 0.257850 0.126741 0.055 Uiso 1 1 calc R . . . .
H9B H 0.610235 0.264410 0.040113 0.055 Uiso 1 1 calc R . . . .
C10 C 0.8152(5) 0.23764(6) 0.13734(17) 0.0576(6) Uani 1 1 d . . . . .
C11 C 0.6533(4) 0.30851(5) 0.22449(14) 0.0457(5) Uani 1 1 d . . . . .
H11 H 0.718283 0.328871 0.236189 0.055 Uiso 1 1 calc R . . . .
C12 C 0.4926(4) 0.29628(5) 0.29249(14) 0.0450(5) Uani 1 1 d . . . . .
C13 C 0.3613(5) 0.31781(6) 0.34138(16) 0.0626(7) Uani 1 1 d . . . . .
H13 H 0.379254 0.339373 0.330771 0.075 Uiso 1 1 calc R . . . .
C14 C 0.2033(6) 0.30767(8) 0.40598(18) 0.0779(8) Uani 1 1 d . . . . .
H14 H 0.114789 0.322359 0.438107 0.093 Uiso 1 1 calc R . . . .
C15 C 0.1778(5) 0.27615(8) 0.42232(18) 0.0737(8) Uani 1 1 d . . . . .
H15 H 0.070781 0.269336 0.465354 0.088 Uiso 1 1 calc R . . . .
C16 C 0.3089(5) 0.25447(7) 0.37571(17) 0.0666(7) Uani 1 1 d . . . . .
H16 H 0.291456 0.232973 0.387345 0.080 Uiso 1 1 calc R . . . .
C17 C 0.4663(5) 0.26437(6) 0.31179(16) 0.0562(6) Uani 1 1 d . . . . .
H17 H 0.556523 0.249467 0.281025 0.067 Uiso 1 1 calc R . . . .
N1 N 0.9572(5) 0.21773(6) 0.16103(19) 0.0964(9) Uani 1 1 d . . . . .
S2 S 0.48069(10) 0.43260(2) 0.18017(4) 0.04822(17) Uani 1 1 d . . . . .
O4 O -0.2129(4) 0.45556(4) -0.17029(12) 0.0712(5) Uani 1 1 d . . . . .
O5 O 0.5526(3) 0.39965(4) 0.18377(11) 0.0588(4) Uani 1 1 d . . . . .
O6 O 0.6819(3) 0.45623(4) 0.18583(11) 0.0614(5) Uani 1 1 d . . . . .
C18 C 0.2662(4) 0.43928(5) 0.07705(15) 0.0429(5) Uani 1 1 d . . . . .
C19 C 0.3001(5) 0.46500(7) 0.02157(19) 0.0744(8) Uani 1 1 d . . . . .
H19 H 0.434423 0.479290 0.040020 0.089 Uiso 1 1 calc R . . . .
C20 C 0.1383(5) 0.46977(7) -0.0605(2) 0.0784(9) Uani 1 1 d . . . . .
H20 H 0.163423 0.487174 -0.097809 0.094 Uiso 1 1 calc R . . . .
C21 C -0.0616(4) 0.44888(5) -0.08795(16) 0.0510(6) Uani 1 1 d . . . . .
C22 C -0.0987(4) 0.42331(5) -0.03248(16) 0.0504(6) Uani 1 1 d . . . . .
H22 H -0.234405 0.409185 -0.050593 0.060 Uiso 1 1 calc R . . . .
C23 C 0.0653(4) 0.41860(5) 0.05003(15) 0.0478(5) Uani 1 1 d . . . . .
H23 H 0.039644 0.401296 0.087668 0.057 Uiso 1 1 calc R . . . .
C24 C -0.4048(6) 0.43302(7) -0.2071(2) 0.0854(9) Uani 1 1 d . . . . .
H24A H -0.488058 0.440045 -0.267276 0.128 Uiso 1 1 calc GR . . . .
H24B H -0.533400 0.430901 -0.165202 0.128 Uiso 1 1 calc GR . . . .
H24C H -0.322432 0.412922 -0.213773 0.128 Uiso 1 1 calc GR . . . .
C25 C 0.2932(4) 0.44035(5) 0.27137(15) 0.0426(5) Uani 1 1 d . . . . .
C26 C 0.2361(4) 0.47486(5) 0.28513(17) 0.0508(6) Uani 1 1 d . . . . .
H26A H 0.195200 0.484851 0.224255 0.061 Uiso 1 1 calc R . . . .
H26B H 0.083131 0.476648 0.317198 0.061 Uiso 1 1 calc R . . . .
C27 C 0.4526(5) 0.49170(6) 0.33882(19) 0.0616(7) Uani 1 1 d . . . . .
C28 C 0.2096(4) 0.41599(5) 0.31657(15) 0.0474(5) Uani 1 1 d . . . . .
H28 H 0.253415 0.396187 0.295144 0.057 Uiso 1 1 calc R . . . .
C29 C 0.0585(4) 0.41559(5) 0.39517(15) 0.0460(5) Uani 1 1 d . . . . .
C30 C -0.1138(5) 0.39073(6) 0.40171(16) 0.0555(6) Uani 1 1 d . . . . .
H30 H -0.127325 0.374697 0.357033 0.067 Uiso 1 1 calc R . . . .
C31 C -0.2634(5) 0.38944(7) 0.47255(18) 0.0716(8) Uani 1 1 d . . . . .
H31 H -0.379476 0.372740 0.475374 0.086 Uiso 1 1 calc R . . . .
C32 C -0.2440(6) 0.41249(7) 0.5393(2) 0.0774(8) Uani 1 1 d . . . . .
H32 H -0.349307 0.411820 0.586854 0.093 Uiso 1 1 calc R . . . .
C33 C -0.0678(6) 0.43673(7) 0.53606(19) 0.0757(8) Uani 1 1 d . . . . .
H33 H -0.050957 0.452170 0.582532 0.091 Uiso 1 1 calc R . . . .
C34 C 0.0824(5) 0.43835(6) 0.46534(18) 0.0625(7) Uani 1 1 d . . . . .
H34 H 0.201740 0.454796 0.464101 0.075 Uiso 1 1 calc R . . . .
N2 N 0.6207(6) 0.50497(6) 0.3799(2) 0.0965(8) 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 O2 1.4334(16) . ?
S1 O3 1.4432(15) . ?
S1 C1 1.754(2) . ?
S1 C8 1.759(2) . ?
O1 C4 1.364(3) . ?
O1 C7 1.413(3) . ?
C1 C2 1.386(3) . ?
C1 C6 1.369(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.370(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(3) . ?
C4 C5 1.365(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.384(3) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.503(3) . ?
C8 C11 1.328(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.450(3) . ?
C10 N1 1.137(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.461(3) . ?
C12 C13 1.382(3) . ?
C12 C17 1.387(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.386(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.361(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.367(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.373(3) . ?
C17 H17 0.9300 . ?
S2 O5 1.4393(16) . ?
S2 O6 1.4344(16) . ?
S2 C18 1.751(2) . ?
S2 C25 1.764(2) . ?
O4 C21 1.358(3) . ?
O4 C24 1.423(3) . ?
C18 C19 1.374(3) . ?
C18 C23 1.371(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.366(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.374(3) . ?
C21 C22 1.372(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.376(3) . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.505(3) . ?
C25 C28 1.321(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.455(3) . ?
C27 N2 1.130(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.459(3) . ?
C29 C30 1.387(3) . ?
C29 C34 1.388(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.361(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.362(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.374(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.363(3) . ?
C34 H34 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 S1 O3 119.08(10) . . ?
O2 S1 C1 108.93(10) . . ?
O2 S1 C8 109.00(10) . . ?
O3 S1 C1 107.42(10) . . ?
O3 S1 C8 106.48(10) . . ?
C1 S1 C8 105.05(9) . . ?
C4 O1 C7 117.7(2) . . ?
C2 C1 S1 119.94(16) . . ?
C6 C1 S1 119.75(16) . . ?
C6 C1 C2 120.3(2) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.0(2) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(2) . . ?
C4 C3 H3 119.6 . . ?
O1 C4 C3 115.1(2) . . ?
O1 C4 C5 124.9(2) . . ?
C5 C4 C3 120.0(2) . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(2) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 120.1(2) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 S1 114.08(15) . . ?
C11 C8 S1 118.01(16) . . ?
C11 C8 C9 127.87(19) . . ?
C8 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 C8 113.38(18) . . ?
C10 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
N1 C10 C9 179.4(3) . . ?
C8 C11 H11 115.4 . . ?
C8 C11 C12 129.2(2) . . ?
C12 C11 H11 115.4 . . ?
C13 C12 C11 118.1(2) . . ?
C13 C12 C17 118.0(2) . . ?
C17 C12 C11 123.9(2) . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.8(3) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.3(3) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C12 C17 H17 119.6 . . ?
C16 C17 C12 120.9(2) . . ?
C16 C17 H17 119.6 . . ?
O5 S2 C18 108.46(10) . . ?
O5 S2 C25 108.50(10) . . ?
O6 S2 O5 119.31(10) . . ?
O6 S2 C18 107.79(10) . . ?
O6 S2 C25 107.12(10) . . ?
C18 S2 C25 104.72(10) . . ?
C21 O4 C24 118.37(18) . . ?
C19 C18 S2 120.32(17) . . ?
C23 C18 S2 120.32(16) . . ?
C23 C18 C19 119.3(2) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.5(2) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.1(2) . . ?
C21 C20 H20 120.0 . . ?
O4 C21 C20 116.0(2) . . ?
O4 C21 C22 124.2(2) . . ?
C22 C21 C20 119.8(2) . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.9(2) . . ?
C23 C22 H22 120.1 . . ?
C18 C23 C22 120.4(2) . . ?
C18 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
O4 C24 H24A 109.5 . . ?
O4 C24 H24B 109.5 . . ?
O4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 S2 114.49(16) . . ?
C28 C25 S2 118.12(17) . . ?
C28 C25 C26 127.3(2) . . ?
C25 C26 H26A 108.9 . . ?
C25 C26 H26B 108.9 . . ?
H26A C26 H26B 107.8 . . ?
C27 C26 C25 113.16(19) . . ?
C27 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
N2 C27 C26 179.4(3) . . ?
C25 C28 H28 115.2 . . ?
C25 C28 C29 129.5(2) . . ?
C29 C28 H28 115.2 . . ?
C30 C29 C28 118.4(2) . . ?
C30 C29 C34 118.0(2) . . ?
C34 C29 C28 123.5(2) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.0(2) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.4(3) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.6(3) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(3) . . ?
C34 C33 H33 119.7 . . ?
C29 C34 H34 119.8 . . ?
C33 C34 C29 120.4(2) . . ?
C33 C34 H34 119.8 . . ?

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 177.27(17) . . . . ?
S1 C1 C6 C5 -176.38(17) . . . . ?
S1 C8 C9 C10 86.9(2) . . . . ?
S1 C8 C11 C12 -178.44(17) . . . . ?
O1 C4 C5 C6 178.5(2) . . . . ?
O2 S1 C1 C2 -51.63(19) . . . . ?
O2 S1 C1 C6 125.99(18) . . . . ?
O2 S1 C8 C9 -171.75(14) . . . . ?
O2 S1 C8 C11 10.45(19) . . . . ?
O3 S1 C1 C2 178.11(16) . . . . ?
O3 S1 C1 C6 -4.3(2) . . . . ?
O3 S1 C8 C9 -42.11(17) . . . . ?
O3 S1 C8 C11 140.09(17) . . . . ?
C1 S1 C8 C9 71.64(16) . . . . ?
C1 S1 C8 C11 -106.16(18) . . . . ?
C1 C2 C3 C4 -1.1(3) . . . . ?
C2 C1 C6 C5 1.2(3) . . . . ?
C2 C3 C4 O1 -177.7(2) . . . . ?
C2 C3 C4 C5 1.7(4) . . . . ?
C3 C4 C5 C6 -0.8(4) . . . . ?
C4 C5 C6 C1 -0.6(4) . . . . ?
C6 C1 C2 C3 -0.3(3) . . . . ?
C7 O1 C4 C3 179.0(2) . . . . ?
C7 O1 C4 C5 -0.3(4) . . . . ?
C8 S1 C1 C2 65.03(19) . . . . ?
C8 S1 C1 C6 -117.35(18) . . . . ?
C8 C11 C12 C13 -153.5(2) . . . . ?
C8 C11 C12 C17 27.3(4) . . . . ?
C9 C8 C11 C12 4.1(4) . . . . ?
C11 C8 C9 C10 -95.6(3) . . . . ?
C11 C12 C13 C14 179.2(2) . . . . ?
C11 C12 C17 C16 -179.1(2) . . . . ?
C12 C13 C14 C15 0.5(4) . . . . ?
C13 C12 C17 C16 1.7(4) . . . . ?
C13 C14 C15 C16 0.4(4) . . . . ?
C14 C15 C16 C17 -0.3(4) . . . . ?
C15 C16 C17 C12 -0.8(4) . . . . ?
C17 C12 C13 C14 -1.6(4) . . . . ?
S2 C18 C19 C20 177.9(2) . . . . ?
S2 C18 C23 C22 -178.02(17) . . . . ?
S2 C25 C26 C27 -80.7(2) . . . . ?
S2 C25 C28 C29 178.39(18) . . . . ?
O4 C21 C22 C23 -179.9(2) . . . . ?
O5 S2 C18 C19 -134.4(2) . . . . ?
O5 S2 C18 C23 44.5(2) . . . . ?
O5 S2 C25 C26 171.67(15) . . . . ?
O5 S2 C25 C28 -11.2(2) . . . . ?
O6 S2 C18 C19 -3.9(2) . . . . ?
O6 S2 C18 C23 174.95(17) . . . . ?
O6 S2 C25 C26 41.64(18) . . . . ?
O6 S2 C25 C28 -141.28(17) . . . . ?
C18 S2 C25 C26 -72.66(17) . . . . ?
C18 S2 C25 C28 104.43(19) . . . . ?
C18 C19 C20 C21 0.4(5) . . . . ?
C19 C18 C23 C22 0.9(3) . . . . ?
C19 C20 C21 O4 179.8(3) . . . . ?
C19 C20 C21 C22 0.3(4) . . . . ?
C20 C21 C22 C23 -0.4(4) . . . . ?
C21 C22 C23 C18 -0.2(3) . . . . ?
C23 C18 C19 C20 -1.0(4) . . . . ?
C24 O4 C21 C20 173.4(3) . . . . ?
C24 O4 C21 C22 -7.1(4) . . . . ?
C25 S2 C18 C19 109.9(2) . . . . ?
C25 S2 C18 C23 -71.22(19) . . . . ?
C25 C28 C29 C30 148.0(2) . . . . ?
C25 C28 C29 C34 -33.7(4) . . . . ?
C26 C25 C28 C29 -5.0(4) . . . . ?
C28 C25 C26 C27 102.6(3) . . . . ?
C28 C29 C30 C31 -178.8(2) . . . . ?
C28 C29 C34 C33 179.1(2) . . . . ?
C29 C30 C31 C32 -0.8(4) . . . . ?
C30 C29 C34 C33 -2.6(4) . . . . ?
C30 C31 C32 C33 -1.5(4) . . . . ?
C31 C32 C33 C34 1.7(4) . . . . ?
C32 C33 C34 C29 0.4(4) . . . . ?
C34 C29 C30 C31 2.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
