# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_wen20230404
_database_code_depnum_ccdc_archive 'CCDC 2283443'
loop_
_audit_author_name
_audit_author_address
'Dong-Rong Xiao'
;Southwest University
China
;
_audit_update_record             
;
2023-07-21 deposited with the CCDC.	2023-11-14 downloaded from the CCDC.
;
_audit_creation_date             2023-04-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C18 H18 N2 O4 S'
_chemical_formula_sum            'C18 H18 N2 O4 S'
_chemical_formula_weight         358.40
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'C1 H1 N1 O1 S1'
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'
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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.11448(15)
_cell_length_b                   7.69074(13)
_cell_length_c                   20.9891(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.9225(14)
_cell_angle_gamma                90
_cell_volume                     1772.41(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10641
_cell_measurement_temperature    291.32(10)
_cell_measurement_theta_max      71.7930
_cell_measurement_theta_min      3.9950
_shelx_estimated_absorpt_T_max   0.599
_shelx_estimated_absorpt_T_min   0.505
_exptl_absorpt_coefficient_mu    1.842
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.00645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.31
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17630
_diffrn_reflns_point_group_measured_fraction_full 0.830
_diffrn_reflns_point_group_measured_fraction_max 0.815
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.760
_diffrn_reflns_theta_min         4.026
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      291.32(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -105.00 -17.00   1.00    1.00    --  -35.72 -38.00 -60.00   88
  2  ω    -55.00  33.00   1.00    1.00    --  -35.72  38.00 -30.00   88
  3  ω     19.00 103.00   1.00    1.00    --   35.72  57.00-150.00   84
  4  ω     19.00 103.00   1.00    1.00    --   35.72  57.00-120.00   84
  5  ω     28.00  90.00   1.00    1.00    --   35.72-126.00 -30.00   62
  6  ω    103.00 176.00   1.00    1.00    --  107.97  77.00 -30.00   73
  7  ω     40.00 125.00   1.00    1.00    --  107.97 -45.00 -60.00   85
  8  ω     41.00 126.00   1.00    1.00    --  107.97 -61.00  30.00   85
  9  ω     87.00 178.00   1.00    1.00    --  107.97  30.00 -60.00   91
 10  ω     38.00 109.00   1.00    1.00    --  107.97-112.00-180.00   71
 11  ω     39.00 106.00   1.00    1.00    --  107.97 -95.00-150.00   67
 12  ω     91.00 176.00   1.00    1.00    --  107.97  45.00  30.00   85
 13  ω    104.00 178.00   1.00    1.00    --  107.97 112.00-120.00   74
 14  ω    -52.00  32.00   1.00    1.00    --  -35.72  57.00-150.00   84
 15  ω   -105.00 -17.00   1.00    1.00    --  -35.72 -38.00  30.00   88
 16  ω     19.00 103.00   1.00    1.00    --   35.72  57.00 150.00   84
 17  ω    -21.00  62.00   1.00    1.00    --   35.72 -77.00  90.00   83
 18  ω     41.00 126.00   1.00    1.00    --  107.97 -61.00-150.00   85
 19  ω     39.00 106.00   1.00    1.00    --  107.97 -95.00 -60.00   67
 20  ω     87.00 178.00   1.00    1.00    --  107.97  30.00-150.00   91
 21  ω     91.00 176.00   1.00    1.00    --  107.97  45.00-120.00   85
 22  ω     87.00 178.00   1.00    1.00    --  107.97  30.00 120.00   91
 23  ω     87.00 178.00   1.00    1.00    --  107.97  30.00   0.00   91
 24  ω     91.00 176.00   1.00    1.00    --  107.97  45.00 150.00   85
 25  ω     90.00 175.00   1.00    1.00    --  107.97  61.00  60.00   85
 26  ω     19.00  66.00   1.00    1.00    --   35.72  57.00 -60.00   47
 27  ω    -21.00  62.00   1.00    1.00    --   35.72 -77.00   0.00   83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0377639000
_diffrn_orient_matrix_UB_12      -0.0103868000
_diffrn_orient_matrix_UB_13      0.0736747000
_diffrn_orient_matrix_UB_21      0.1351300000
_diffrn_orient_matrix_UB_22      0.0060350000
_diffrn_orient_matrix_UB_23      -0.0085136000
_diffrn_orient_matrix_UB_31      -0.0021314000
_diffrn_orient_matrix_UB_32      0.1999953000
_diffrn_orient_matrix_UB_33      0.0041251000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.526
_reflns_Friedel_fraction_full    0.632
_reflns_Friedel_fraction_max     0.610
_reflns_number_gt                5407
_reflns_number_total             5676
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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         0.167
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Flack x determined using 1747 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.056(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         5676
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0770P)²+0.0385P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1177
_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 Ternary CH refined with riding coordinates:
 C9(H9), C10(H10), C27(H27), C28(H28)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C26(H26A,H26B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C32(H32), C33(H33), C34(H34),
  C35(H35), C36(H36)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   mixed
_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 -0.96143(7) -0.51043(11) -0.37163(4) 0.0494(2) Uani 1 1 d . . . . .
O1 O -1.0163(3) -0.6676(4) -0.35510(15) 0.0741(8) Uani 1 1 d . . . . .
O2 O -0.8586(2) -0.4407(4) -0.32991(12) 0.0619(7) Uani 1 1 d . . . . .
O3 O -0.59409(18) -0.0679(3) -0.49083(11) 0.0517(6) Uani 1 1 d . . . . .
O4 O -0.7041(3) -0.3064(4) -0.48451(17) 0.0846(10) Uani 1 1 d . . . . .
N1 N -0.8871(2) -0.1101(4) -0.44580(12) 0.0429(6) Uani 1 1 d . . . . .
N2 N -0.9193(2) -0.5391(5) -0.44039(15) 0.0539(7) Uani 1 1 d . . . . .
H2A H -0.883(3) -0.450(6) -0.4564(19) 0.056(11) Uiso 1 1 d . . . . .
H2B H -0.976(4) -0.580(6) -0.4699(18) 0.067(12) Uiso 1 1 d . . . . .
C1 C -1.0782(2) -0.3500(4) -0.38004(13) 0.0432(7) Uani 1 1 d . . . . .
C2 C -1.1968(3) -0.4032(5) -0.37778(17) 0.0538(8) Uani 1 1 d . . . . .
H2 H -1.2140 -0.5200 -0.3719 0.065 Uiso 1 1 calc R . . . .
C3 C -1.2894(3) -0.2809(6) -0.38436(17) 0.0599(9) Uani 1 1 d . . . . .
H3 H -1.3689 -0.3153 -0.3822 0.072 Uiso 1 1 calc R . . . .
C4 C -1.2647(3) -0.1109(6) -0.39402(17) 0.0571(9) Uani 1 1 d . . . . .
H4 H -1.3278 -0.0303 -0.3994 0.069 Uiso 1 1 calc R . . . .
C5 C -1.1465(3) -0.0559(5) -0.39590(15) 0.0490(7) Uani 1 1 d . . . . .
H5 H -1.1307 0.0611 -0.4021 0.059 Uiso 1 1 calc R . . . .
C6 C -1.0518(2) -0.1748(4) -0.38851(13) 0.0388(6) Uani 1 1 d . . . . .
C7 C -0.9251(2) -0.1134(5) -0.39187(13) 0.0400(6) Uani 1 1 d . . . . .
C8 C -0.8386(2) -0.0476(5) -0.33515(13) 0.0431(7) Uani 1 1 d . . . . .
H8A H -0.8380 -0.1221 -0.2978 0.052 Uiso 1 1 calc R . . . .
H8B H -0.8583 0.0703 -0.3240 0.052 Uiso 1 1 calc R . . . .
C9 C -0.7166(2) -0.0555(4) -0.36109(12) 0.0412(6) Uani 1 1 d . . . . .
H9 H -0.6817 -0.1715 -0.3517 0.049 Uiso 1 1 calc R . . . .
C10 C -0.7609(2) -0.0436(4) -0.43569(12) 0.0395(6) Uani 1 1 d . . . . .
H10 H -0.7595 0.0775 -0.4501 0.047 Uiso 1 1 calc R . . . .
C11 C -0.6858(2) -0.1554(5) -0.47326(14) 0.0429(7) Uani 1 1 d . . . . .
C12 C -0.5168(3) -0.1619(6) -0.52859(18) 0.0635(10) Uani 1 1 d . . . . .
H12A H -0.5657 -0.2098 -0.5662 0.095 Uiso 1 1 calc GR . . . .
H12B H -0.4760 -0.2543 -0.5031 0.095 Uiso 1 1 calc GR . . . .
H12C H -0.4576 -0.0840 -0.5415 0.095 Uiso 1 1 calc GR . . . .
C13 C -0.6214(2) 0.0766(5) -0.33487(13) 0.0453(7) Uani 1 1 d . . . . .
C14 C -0.5085(3) 0.0220(7) -0.30412(17) 0.0665(11) Uani 1 1 d . . . . .
H14 H -0.4906 -0.0960 -0.2997 0.080 Uiso 1 1 calc R . . . .
C15 C -0.4211(3) 0.1477(10) -0.2796(2) 0.0917(19) Uani 1 1 d . . . . .
H15 H -0.3447 0.1112 -0.2596 0.110 Uiso 1 1 calc R . . . .
C16 C -0.4453(4) 0.3187(9) -0.2843(2) 0.0842(16) Uani 1 1 d . . . . .
H16 H -0.3864 0.3997 -0.2678 0.101 Uiso 1 1 calc R . . . .
C17 C -0.5577(4) 0.3718(7) -0.31361(19) 0.0706(11) Uani 1 1 d . . . . .
H17 H -0.5758 0.4899 -0.3161 0.085 Uiso 1 1 calc R . . . .
C18 C -0.6448(3) 0.2533(5) -0.33957(17) 0.0556(9) Uani 1 1 d . . . . .
H18 H -0.7199 0.2923 -0.3604 0.067 Uiso 1 1 calc R . . . .
S2 S -0.55015(7) -0.80952(11) -0.11611(4) 0.0508(2) Uani 1 1 d . . . . .
O5 O -0.4983(3) -0.9730(4) -0.12883(16) 0.0747(8) Uani 1 1 d . . . . .
O6 O -0.6544(2) -0.7461(4) -0.15789(13) 0.0635(7) Uani 1 1 d . . . . .
O7 O -0.91517(18) -0.3539(3) -0.01533(12) 0.0565(6) Uani 1 1 d . . . . .
O8 O -0.7924(2) -0.5825(4) -0.00801(17) 0.0821(10) Uani 1 1 d . . . . .
N3 N -0.62037(18) -0.3987(4) -0.06046(11) 0.0408(5) Uani 1 1 d . . . . .
N4 N -0.5859(3) -0.8204(5) -0.04524(15) 0.0554(7) Uani 1 1 d . . . . .
H4A H -0.533(4) -0.870(8) -0.016(2) 0.100(18) Uiso 1 1 d . . . . .
H4B H -0.617(4) -0.716(7) -0.0314(19) 0.071(13) Uiso 1 1 d . . . . .
C19 C -0.4335(2) -0.6521(5) -0.11641(14) 0.0442(7) Uani 1 1 d . . . . .
C20 C -0.3149(3) -0.7085(6) -0.11639(16) 0.0546(8) Uani 1 1 d . . . . .
H20 H -0.2974 -0.8268 -0.1150 0.066 Uiso 1 1 calc R . . . .
C21 C -0.2233(3) -0.5892(6) -0.11850(18) 0.0625(10) Uani 1 1 d . . . . .
H21 H -0.1437 -0.6266 -0.1183 0.075 Uiso 1 1 calc R . . . .
C22 C -0.2499(3) -0.4154(6) -0.1209(2) 0.0676(11) Uani 1 1 d . . . . .
H22 H -0.1877 -0.3351 -0.1220 0.081 Uiso 1 1 calc R . . . .
C23 C -0.3684(3) -0.3572(5) -0.12172(19) 0.0590(9) Uani 1 1 d . . . . .
H23 H -0.3850 -0.2386 -0.1236 0.071 Uiso 1 1 calc R . . . .
C24 C -0.4614(2) -0.4749(4) -0.11971(14) 0.0398(6) Uani 1 1 d . . . . .
C25 C -0.5869(2) -0.4104(4) -0.11553(14) 0.0394(6) Uani 1 1 d . . . . .
C26 C -0.6782(2) -0.3506(5) -0.17168(14) 0.0451(7) Uani 1 1 d . . . . .
H26A H -0.6833 -0.4309 -0.2076 0.054 Uiso 1 1 calc R . . . .
H26B H -0.6587 -0.2354 -0.1859 0.054 Uiso 1 1 calc R . . . .
C27 C -0.7969(2) -0.3498(4) -0.14196(13) 0.0385(6) Uani 1 1 d . . . . .
H27 H -0.8356 -0.4640 -0.1494 0.046 Uiso 1 1 calc R . . . .
C28 C -0.7458(2) -0.3332(4) -0.06824(12) 0.0385(6) Uani 1 1 d . . . . .
H28 H -0.7457 -0.2108 -0.0552 0.046 Uiso 1 1 calc R . . . .
C29 C -0.8181(2) -0.4394(5) -0.02735(14) 0.0445(7) Uani 1 1 d . . . . .
C30 C -0.9917(3) -0.4413(6) 0.0245(2) 0.0681(11) Uani 1 1 d . . . . .
H30A H -1.0351 -0.5341 0.0005 0.102 Uiso 1 1 calc GR . . . .
H30B H -1.0488 -0.3599 0.0374 0.102 Uiso 1 1 calc GR . . . .
H30C H -0.9420 -0.4880 0.0621 0.102 Uiso 1 1 calc GR . . . .
C31 C -0.8890(2) -0.2125(5) -0.16761(13) 0.0401(6) Uani 1 1 d . . . . .
C32 C -0.8613(2) -0.0371(5) -0.16177(15) 0.0476(7) Uani 1 1 d . . . . .
H32 H -0.7861 -0.0027 -0.1396 0.057 Uiso 1 1 calc R . . . .
C33 C -0.9435(3) 0.0876(6) -0.18828(18) 0.0604(9) Uani 1 1 d . . . . .
H33 H -0.9228 0.2047 -0.1846 0.072 Uiso 1 1 calc R . . . .
C34 C -1.0562(3) 0.0389(7) -0.22017(19) 0.0650(11) Uani 1 1 d . . . . .
H34 H -1.1117 0.1229 -0.2378 0.078 Uiso 1 1 calc R . . . .
C35 C -1.0858(3) -0.1316(7) -0.22572(17) 0.0653(11) Uani 1 1 d . . . . .
H35 H -1.1624 -0.1638 -0.2468 0.078 Uiso 1 1 calc R . . . .
C36 C -1.0023(2) -0.2610(5) -0.20008(15) 0.0513(8) Uani 1 1 d . . . . .
H36 H -1.0231 -0.3779 -0.2049 0.062 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
S1 O1 1.421(3) . ?
S1 O2 1.432(2) . ?
S1 N2 1.600(3) . ?
S1 C1 1.779(3) . ?
O3 C11 1.320(4) . ?
O3 C12 1.449(4) . ?
O4 C11 1.196(5) . ?
N1 C7 1.269(4) . ?
N1 C10 1.477(3) . ?
C1 C2 1.389(4) . ?
C1 C6 1.396(5) . ?
C2 C3 1.386(5) . ?
C3 C4 1.358(6) . ?
C4 C5 1.387(4) . ?
C5 C6 1.384(4) . ?
C6 C7 1.497(3) . ?
C7 C8 1.497(4) . ?
C8 C9 1.540(3) . ?
C9 C10 1.569(3) . ?
C9 C13 1.508(4) . ?
C10 C11 1.504(4) . ?
C13 C14 1.384(4) . ?
C13 C18 1.384(6) . ?
C14 C15 1.410(7) . ?
C15 C16 1.343(9) . ?
C16 C17 1.367(7) . ?
C17 C18 1.379(5) . ?
S2 O5 1.426(3) . ?
S2 O6 1.426(3) . ?
S2 N4 1.600(3) . ?
S2 C19 1.774(3) . ?
O7 C29 1.321(3) . ?
O7 C30 1.448(4) . ?
O8 C29 1.192(4) . ?
N3 C25 1.271(4) . ?
N3 C28 1.467(3) . ?
C19 C20 1.388(4) . ?
C19 C24 1.397(5) . ?
C20 C21 1.377(5) . ?
C21 C22 1.368(6) . ?
C22 C23 1.389(4) . ?
C23 C24 1.380(4) . ?
C24 C25 1.496(3) . ?
C25 C26 1.503(4) . ?
C26 C27 1.544(3) . ?
C27 C28 1.569(3) . ?
C27 C31 1.511(4) . ?
C28 C29 1.505(4) . ?
C31 C32 1.385(5) . ?
C31 C36 1.388(4) . ?
C32 C33 1.381(5) . ?
C33 C34 1.377(5) . ?
C34 C35 1.352(7) . ?
C35 C36 1.409(5) . ?

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 120.10(18) . . ?
O1 S1 N2 107.45(19) . . ?
O1 S1 C1 106.26(16) . . ?
O2 S1 N2 106.59(16) . . ?
O2 S1 C1 107.54(15) . . ?
N2 S1 C1 108.50(15) . . ?
C11 O3 C12 116.6(3) . . ?
C7 N1 C10 108.6(2) . . ?
C2 C1 S1 118.3(3) . . ?
C2 C1 C6 120.5(3) . . ?
C6 C1 S1 121.2(2) . . ?
C3 C2 C1 119.4(3) . . ?
C4 C3 C2 120.3(3) . . ?
C3 C4 C5 120.9(3) . . ?
C6 C5 C4 120.2(3) . . ?
C1 C6 C7 121.9(3) . . ?
C5 C6 C1 118.7(3) . . ?
C5 C6 C7 119.4(3) . . ?
N1 C7 C6 119.6(3) . . ?
N1 C7 C8 116.2(2) . . ?
C6 C7 C8 124.2(2) . . ?
C7 C8 C9 101.4(2) . . ?
C8 C9 C10 101.1(2) . . ?
C13 C9 C8 116.8(2) . . ?
C13 C9 C10 114.7(3) . . ?
N1 C10 C9 105.5(2) . . ?
N1 C10 C11 108.6(2) . . ?
C11 C10 C9 112.1(2) . . ?
O3 C11 C10 111.7(3) . . ?
O4 C11 O3 123.7(3) . . ?
O4 C11 C10 124.6(3) . . ?
C14 C13 C9 120.0(4) . . ?
C14 C13 C18 118.5(3) . . ?
C18 C13 C9 121.5(3) . . ?
C13 C14 C15 119.0(5) . . ?
C16 C15 C14 121.8(4) . . ?
C15 C16 C17 118.9(4) . . ?
C16 C17 C18 121.2(5) . . ?
C17 C18 C13 120.5(4) . . ?
O5 S2 O6 120.00(19) . . ?
O5 S2 N4 107.1(2) . . ?
O5 S2 C19 106.53(17) . . ?
O6 S2 N4 107.13(16) . . ?
O6 S2 C19 106.78(15) . . ?
N4 S2 C19 109.01(16) . . ?
C29 O7 C30 116.7(3) . . ?
C25 N3 C28 109.3(2) . . ?
C20 C19 S2 118.8(3) . . ?
C20 C19 C24 120.5(3) . . ?
C24 C19 S2 120.6(2) . . ?
C21 C20 C19 119.9(4) . . ?
C22 C21 C20 119.7(3) . . ?
C21 C22 C23 121.0(4) . . ?
C24 C23 C22 120.1(4) . . ?
C19 C24 C25 121.5(3) . . ?
C23 C24 C19 118.7(3) . . ?
C23 C24 C25 119.6(3) . . ?
N3 C25 C24 118.9(3) . . ?
N3 C25 C26 115.8(2) . . ?
C24 C25 C26 125.3(2) . . ?
C25 C26 C27 101.5(2) . . ?
C26 C27 C28 101.4(2) . . ?
C31 C27 C26 115.6(2) . . ?
C31 C27 C28 114.6(2) . . ?
N3 C28 C27 105.9(2) . . ?
N3 C28 C29 109.4(2) . . ?
C29 C28 C27 112.0(2) . . ?
O7 C29 C28 111.3(3) . . ?
O8 C29 O7 123.6(3) . . ?
O8 C29 C28 125.1(3) . . ?
C32 C31 C27 121.4(2) . . ?
C32 C31 C36 118.5(3) . . ?
C36 C31 C27 120.0(3) . . ?
C33 C32 C31 121.2(3) . . ?
C34 C33 C32 120.1(4) . . ?
C35 C34 C33 119.8(4) . . ?
C34 C35 C36 121.0(3) . . ?
C31 C36 C35 119.4(4) . . ?


_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 113.907
_oxdiff_exptl_absorpt_empirical_full_min 0.419
