# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_exp_101
_database_code_depnum_ccdc_archive 'CCDC 2216587'
loop_
_audit_author_name
_audit_author_address
'Chong yang Shi'
;Yunnan Normal university
China
;
_audit_update_record             
;
2022-10-30 deposited with the CCDC.	2024-10-09 downloaded from the CCDC.
;
_audit_creation_date             2020-06-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C31 H23 N O5 S'
_chemical_formula_sum            'C31 H23 N O5 S'
_chemical_formula_weight         521.56
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3096(2)
_cell_length_b                   10.6135(2)
_cell_length_c                   12.8982(2)
_cell_angle_alpha                82.485(2)
_cell_angle_beta                 82.4670(10)
_cell_angle_gamma                87.667(2)
_cell_volume                     1252.23(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9245
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.6100
_cell_measurement_theta_min      3.4810
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.512
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.80a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12869
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.455
_diffrn_reflns_theta_min         3.485
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.982
_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     82.00 168.00   0.50    0.05    --  102.25  61.00  60.00  172
  2  ω    112.00 167.00   0.50    0.05    --  102.25  55.00 140.00  110
  3  ω     85.00 110.00   0.50    0.05    --  102.25  55.00 140.00   50
  4  ω     67.00 110.00   0.50    0.05    --   43.10  55.00 140.00   86
  5  ω     21.00  59.00   0.50    0.05    --   43.10  55.00 140.00   76
  6  ω    -60.00 -34.00   0.50    0.05    --  -43.10  55.00 140.00   52
  7  ω    -63.00 -25.00   0.50    0.05    --  -90.25  55.00 140.00   76
  8  ω    -24.00  31.00   0.50    0.05    --  -43.10  55.00 140.00  110
  9  ω      5.00  35.00   0.50    0.05    --  -43.10  19.00  30.00   60
 10  ω    -51.00 -21.00   0.50    0.05    --  -90.25  45.00 -30.00   60
 11  ω    -67.00 -36.00   0.50    0.05    --  -90.25  61.00 -60.00   62
 12  ω    -43.00 -17.00   0.50    0.05    --  -90.25  45.00-120.00   52
 13  ω    -39.00 -11.00   0.50    0.05    --  -43.10 125.00-180.00   56
 14  ω    -90.00 -49.00   0.50    0.05    --  -43.10 125.00-180.00   82
 15  ω    -40.00 -15.00   0.50    0.05    --  -90.25 125.00   0.00   50
 16  ω    -91.00 -47.00   0.50    0.05    --  -90.25 125.00   0.00   88
 17  ω    -47.00 -16.00   0.50    0.05    --  -90.25 125.00 150.00   62
 18  ω    -88.00 -63.00   0.50    0.05    --  -90.25 125.00 150.00   50
 19  ω   -111.00 -20.00   0.50    0.05    --  -43.10 -55.00  -3.00  182
 20  ω    -91.00 -59.00   0.50    0.05    --  -90.25 -77.00 -60.00   64
 21  ω   -142.00-108.00   0.50    0.05    --  -90.25 -77.00 -60.00   68
 22  ω   -159.00-109.00   0.50    0.05    --  -90.25 -61.00 -30.00  100
 23  ω    -96.00 -66.00   0.50    0.05    --  -90.25 -61.00 -30.00   60
 24  ω    -99.00 -71.00   0.50    0.05    --  -90.25 -55.00  -3.00   56
 25  ω   -152.00-104.00   0.50    0.05    --  -90.25 -55.00  -3.00   96
 26  ω   -160.00-131.00   0.50    0.05    --  -90.25-125.00  90.00   58
 27  ω   -125.00 -75.00   0.50    0.05    --  -90.25-125.00  90.00  100
 28  ω    -28.00  17.00   0.50    0.05    --   43.10 -55.00  -3.00   90
 29  ω     25.00  50.00   0.50    0.05    --  102.25 -45.00 150.00   50
 30  ω     28.00  63.00   0.50    0.05    --  102.25 -55.00  -3.00   70
 31  ω     25.00  50.00   0.50    0.05    --  102.25 -45.00  60.00   50
 32  ω     43.00 101.00   0.50    0.05    --  102.25 -77.00   0.00  116
 33  ω     25.00  50.00   0.50    0.05    --  102.25 -45.00-150.00   50
 34  ω     26.00  51.00   0.50    0.05    --  102.25 -45.00-180.00   50
 35  ω     81.00 109.00   0.50    0.05    --  102.25 -94.00-180.00   56
 36  ω     59.00 117.00   0.50    0.05    --  102.25-125.00-180.00  116
 37  ω     41.00  98.00   0.50    0.05    --   43.10-125.00-150.00  114
 38  ω     30.00  60.00   0.50    0.05    --  102.25 -94.00-180.00   60
 39  ω     45.00 106.00   0.50    0.05    --  102.25-125.00 -60.00  122
 40  ω     37.00 111.00   0.50    0.05    --  102.25-125.00   0.00  148
 41  ω     82.00 108.00   0.50    0.05    --  102.25 -94.00  30.00   52
 42  ω     57.00 112.00   0.50    0.05    --  102.25-125.00 150.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0065951000
_diffrn_orient_matrix_UB_12      -0.1363922000
_diffrn_orient_matrix_UB_13      -0.0293975000
_diffrn_orient_matrix_UB_21      0.1408828000
_diffrn_orient_matrix_UB_22      0.0301396000
_diffrn_orient_matrix_UB_23      -0.0747140000
_diffrn_orient_matrix_UB_31      0.0893714000
_diffrn_orient_matrix_UB_32      -0.0440062000
_diffrn_orient_matrix_UB_33      0.0911351000
_diffrn_oxdiff_digest_frames     
;
0105fc46242819e32ec52ebce528a9da4d03392ec5e
;
_diffrn_oxdiff_digest_hkl        
;
014ac238ca8555b135c53fe7ad007b44701293
;
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4429
_reflns_number_total             4622
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_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 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.80a (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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4622
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      1.080
_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)+(0.0520P)²+0.5140P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0948
_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:
 C1(H1), C2(H2), C3(H3), C4(H4), C11(H11), C12(H12), C14(H14), C15(H15),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27),
  C28(H28), C29(H29), C30(H30), C31(H31)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.36434(4) 0.11113(3) 0.30305(3) 0.01909(11) Uani 1 1 d . . . . .
O1 O 0.53181(10) 0.64536(9) 0.36663(7) 0.0135(2) Uani 1 1 d . . . . .
O2 O 0.74496(10) 0.48515(9) 0.17703(8) 0.0185(2) Uani 1 1 d . . . . .
O3 O 0.25769(11) 0.83118(10) -0.05519(8) 0.0229(2) Uani 1 1 d . . . . .
O4 O 0.49116(12) 0.05739(10) 0.24919(10) 0.0291(3) Uani 1 1 d . . . . .
O5 O 0.28359(12) 0.04178(10) 0.39256(9) 0.0263(3) Uani 1 1 d . . . . .
N1 N 0.41648(13) 0.24218(11) 0.34432(9) 0.0166(2) Uani 1 1 d . . . . .
C1 C 0.14153(16) 0.65511(14) 0.56269(11) 0.0206(3) Uani 1 1 d . . . . .
H1 H 0.0554 0.6579 0.6080 0.025 Uiso 1 1 calc R . . . .
C2 C 0.23017(16) 0.76004(14) 0.54149(11) 0.0201(3) Uani 1 1 d . . . . .
H2 H 0.2029 0.8329 0.5728 0.024 Uiso 1 1 calc R . . . .
C3 C 0.18173(15) 0.54629(14) 0.51612(11) 0.0174(3) Uani 1 1 d . . . . .
H3 H 0.1223 0.4762 0.5303 0.021 Uiso 1 1 calc R . . . .
C4 C 0.35914(15) 0.75714(13) 0.47402(10) 0.0166(3) Uani 1 1 d . . . . .
H4 H 0.4183 0.8275 0.4600 0.020 Uiso 1 1 calc R . . . .
C5 C 0.31079(14) 0.54126(13) 0.44810(10) 0.0143(3) Uani 1 1 d . . . . .
C6 C 0.39834(14) 0.64780(13) 0.42795(10) 0.0133(3) Uani 1 1 d . . . . .
C7 C 0.36342(14) 0.43204(13) 0.39595(10) 0.0141(3) Uani 1 1 d . . . . .
C8 C 0.48478(14) 0.44297(13) 0.31440(10) 0.0132(3) Uani 1 1 d . . . . .
C9 C 0.54596(14) 0.57339(12) 0.27819(10) 0.0128(3) Uani 1 1 d . . . . .
C10 C 0.46751(14) 0.64464(13) 0.18912(10) 0.0129(3) Uani 1 1 d . . . . .
C11 C 0.41825(14) 0.58036(13) 0.11335(11) 0.0161(3) Uani 1 1 d . . . . .
H11 H 0.4324 0.4927 0.1169 0.019 Uiso 1 1 calc R . . . .
C12 C 0.34876(15) 0.64478(14) 0.03300(11) 0.0175(3) Uani 1 1 d . . . . .
H12 H 0.3161 0.6005 -0.0166 0.021 Uiso 1 1 calc R . . . .
C13 C 0.32782(14) 0.77648(13) 0.02655(11) 0.0163(3) Uani 1 1 d . . . . .
C14 C 0.37806(14) 0.84243(13) 0.10037(11) 0.0162(3) Uani 1 1 d . . . . .
H14 H 0.3652 0.9302 0.0960 0.019 Uiso 1 1 calc R . . . .
C15 C 0.44769(14) 0.77634(13) 0.18079(11) 0.0147(3) Uani 1 1 d . . . . .
H15 H 0.4816 0.8208 0.2298 0.018 Uiso 1 1 calc R . . . .
C16 C 0.22645(18) 0.96479(15) -0.06071(13) 0.0279(4) Uani 1 1 d . . . . .
H16A H 0.1710 0.9910 -0.1178 0.042 Uiso 1 1 calc GR . . . .
H16B H 0.3155 1.0100 -0.0723 0.042 Uiso 1 1 calc GR . . . .
H16C H 0.1719 0.9830 0.0043 0.042 Uiso 1 1 calc GR . . . .
C17 C 0.70849(14) 0.56592(13) 0.23491(10) 0.0139(3) Uani 1 1 d . . . . .
C18 C 0.81867(14) 0.65469(13) 0.25759(10) 0.0154(3) Uani 1 1 d . . . . .
C19 C 0.96390(15) 0.61379(14) 0.23788(11) 0.0187(3) Uani 1 1 d . . . . .
H19 H 0.9859 0.5375 0.2104 0.022 Uiso 1 1 calc R . . . .
C20 C 0.78835(15) 0.77145(14) 0.29542(11) 0.0188(3) Uani 1 1 d . . . . .
H20 H 0.6929 0.8007 0.3076 0.023 Uiso 1 1 calc R . . . .
C21 C 0.90080(17) 0.84431(15) 0.31498(12) 0.0235(3) Uani 1 1 d . . . . .
H21 H 0.8800 0.9224 0.3395 0.028 Uiso 1 1 calc R . . . .
C22 C 1.04341(16) 0.80108(16) 0.29809(12) 0.0246(3) Uani 1 1 d . . . . .
H22 H 1.1179 0.8490 0.3129 0.030 Uiso 1 1 calc R . . . .
C23 C 1.07458(16) 0.68599(16) 0.25893(12) 0.0234(3) Uani 1 1 d . . . . .
H23 H 1.1703 0.6573 0.2468 0.028 Uiso 1 1 calc R . . . .
C24 C 0.32194(15) 0.30885(13) 0.41232(11) 0.0163(3) Uani 1 1 d . . . . .
H24 H 0.2450 0.2752 0.4599 0.020 Uiso 1 1 calc R . . . .
C25 C 0.51429(14) 0.32686(13) 0.28201(11) 0.0154(3) Uani 1 1 d . . . . .
H25 H 0.5857 0.3072 0.2287 0.018 Uiso 1 1 calc R . . . .
C26 C 0.24501(15) 0.17021(13) 0.21190(11) 0.0178(3) Uani 1 1 d . . . . .
C27 C 0.09680(16) 0.17502(15) 0.24591(12) 0.0218(3) Uani 1 1 d . . . . .
H27 H 0.0605 0.1416 0.3141 0.026 Uiso 1 1 calc R . . . .
C28 C 0.00439(18) 0.23065(17) 0.17610(13) 0.0287(4) Uani 1 1 d . . . . .
H28 H -0.0949 0.2344 0.1974 0.034 Uiso 1 1 calc R . . . .
C29 C 0.0595(2) 0.28060(17) 0.07487(14) 0.0332(4) Uani 1 1 d . . . . .
H29 H -0.0030 0.3182 0.0285 0.040 Uiso 1 1 calc R . . . .
C30 C 0.2064(2) 0.27494(19) 0.04235(13) 0.0359(4) Uani 1 1 d . . . . .
H30 H 0.2424 0.3087 -0.0259 0.043 Uiso 1 1 calc R . . . .
C31 C 0.30122(18) 0.21910(16) 0.11069(13) 0.0279(4) Uani 1 1 d . . . . .
H31 H 0.4003 0.2147 0.0888 0.033 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 O4 1.4267(11) . ?
S1 O5 1.4266(11) . ?
S1 N1 1.6644(12) . ?
S1 C26 1.7613(14) . ?
O1 C6 1.3839(16) . ?
O1 C9 1.4430(15) . ?
O2 C17 1.2185(17) . ?
O3 C13 1.3655(16) . ?
O3 C16 1.4303(19) . ?
N1 C24 1.3977(18) . ?
N1 C25 1.4031(18) . ?
C1 H1 0.9300 . ?
C1 C2 1.390(2) . ?
C1 C3 1.386(2) . ?
C2 H2 0.9300 . ?
C2 C4 1.389(2) . ?
C3 H3 0.9300 . ?
C3 C5 1.3953(19) . ?
C4 H4 0.9300 . ?
C4 C6 1.3864(19) . ?
C5 C6 1.3976(19) . ?
C5 C7 1.4518(19) . ?
C7 C8 1.4365(19) . ?
C7 C24 1.3604(19) . ?
C8 C9 1.5113(18) . ?
C8 C25 1.3586(19) . ?
C9 C10 1.5403(17) . ?
C9 C17 1.5453(18) . ?
C10 C11 1.3959(19) . ?
C10 C15 1.3943(19) . ?
C11 H11 0.9300 . ?
C11 C12 1.3838(19) . ?
C12 H12 0.9300 . ?
C12 C13 1.397(2) . ?
C13 C14 1.390(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.3918(19) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.5016(18) . ?
C18 C19 1.4043(19) . ?
C18 C20 1.395(2) . ?
C19 H19 0.9300 . ?
C19 C23 1.384(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.394(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.386(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.388(2) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.393(2) . ?
C26 C31 1.383(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.386(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.384(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.378(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.390(2) . ?
C31 H31 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
O4 S1 N1 106.20(6) . . ?
O4 S1 C26 109.69(7) . . ?
O5 S1 O4 121.38(7) . . ?
O5 S1 N1 105.92(6) . . ?
O5 S1 C26 108.90(7) . . ?
N1 S1 C26 103.13(6) . . ?
C6 O1 C9 117.77(10) . . ?
C13 O3 C16 117.07(11) . . ?
C24 N1 S1 120.80(10) . . ?
C24 N1 C25 109.36(11) . . ?
C25 N1 S1 122.72(10) . . ?
C2 C1 H1 120.1 . . ?
C3 C1 H1 120.1 . . ?
C3 C1 C2 119.86(13) . . ?
C1 C2 H2 119.7 . . ?
C4 C2 C1 120.68(13) . . ?
C4 C2 H2 119.7 . . ?
C1 C3 H3 119.8 . . ?
C1 C3 C5 120.44(13) . . ?
C5 C3 H3 119.8 . . ?
C2 C4 H4 120.5 . . ?
C6 C4 C2 118.98(13) . . ?
C6 C4 H4 120.5 . . ?
C3 C5 C6 118.75(13) . . ?
C3 C5 C7 124.88(13) . . ?
C6 C5 C7 116.37(12) . . ?
O1 C6 C4 117.37(12) . . ?
O1 C6 C5 121.22(12) . . ?
C4 C6 C5 121.29(13) . . ?
C8 C7 C5 120.47(12) . . ?
C24 C7 C5 131.45(13) . . ?
C24 C7 C8 108.01(12) . . ?
C7 C8 C9 117.92(12) . . ?
C25 C8 C7 108.37(12) . . ?
C25 C8 C9 133.59(13) . . ?
O1 C9 C8 109.08(10) . . ?
O1 C9 C10 109.85(10) . . ?
O1 C9 C17 107.78(10) . . ?
C8 C9 C10 111.38(10) . . ?
C8 C9 C17 111.76(11) . . ?
C10 C9 C17 106.91(10) . . ?
C11 C10 C9 121.28(12) . . ?
C15 C10 C9 120.36(12) . . ?
C15 C10 C11 118.34(12) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.13(13) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.87(13) . . ?
C13 C12 H12 120.1 . . ?
O3 C13 C12 115.46(12) . . ?
O3 C13 C14 124.70(13) . . ?
C14 C13 C12 119.84(12) . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.64(13) . . ?
C15 C14 H14 120.2 . . ?
C10 C15 H15 119.4 . . ?
C14 C15 C10 121.17(12) . . ?
C14 C15 H15 119.4 . . ?
O3 C16 H16A 109.5 . . ?
O3 C16 H16B 109.5 . . ?
O3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C17 C9 116.56(12) . . ?
O2 C17 C18 119.92(12) . . ?
C18 C17 C9 123.48(11) . . ?
C19 C18 C17 115.47(12) . . ?
C20 C18 C17 125.74(12) . . ?
C20 C18 C19 118.78(13) . . ?
C18 C19 H19 119.7 . . ?
C23 C19 C18 120.57(14) . . ?
C23 C19 H19 119.7 . . ?
C18 C20 H20 119.9 . . ?
C21 C20 C18 120.17(13) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.44(14) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.71(14) . . ?
C23 C22 H22 120.1 . . ?
C19 C23 C22 120.28(14) . . ?
C19 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
N1 C24 H24 126.4 . . ?
C7 C24 N1 107.24(12) . . ?
C7 C24 H24 126.4 . . ?
N1 C25 H25 126.5 . . ?
C8 C25 N1 106.95(12) . . ?
C8 C25 H25 126.5 . . ?
C27 C26 S1 118.97(11) . . ?
C31 C26 S1 119.28(12) . . ?
C31 C26 C27 121.58(14) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 C26 118.74(14) . . ?
C28 C27 H27 120.6 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.19(15) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.38(15) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.52(15) . . ?
C31 C30 H30 119.7 . . ?
C26 C31 C30 118.59(15) . . ?
C26 C31 H31 120.7 . . ?
C30 C31 H31 120.7 . . ?

_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 1.267
_oxdiff_exptl_absorpt_empirical_full_min 0.816
