# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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_exp_9980_auto
_database_code_depnum_ccdc_archive 'CCDC 2192857'
loop_
_audit_author_name
_audit_author_address
'Long-Wu Ye'
;Xiamen University
China
;
_audit_update_record             
;
2022-07-27 deposited with the CCDC.	2023-02-28 downloaded from the CCDC.
;
_audit_creation_date             2022-05-18
_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         'C25 H21 N O4 S'
_chemical_formula_sum            'C25 H21 N O4 S'
_chemical_formula_weight         431.49
_chemical_absolute_configuration rm
_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      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                   9.18980(10)
_cell_length_b                   7.99840(10)
_cell_length_c                   14.9186(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.8290(10)
_cell_angle_gamma                90
_cell_volume                     1092.68(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8410
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.0040
_cell_measurement_theta_min      2.9560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.578
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.04179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
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    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10508
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.086
_diffrn_reflns_theta_min         2.973
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     86.00 134.00   0.50    0.50    --  109.59  61.00 150.00   96
  2  ω    140.00 177.00   0.50    0.50    --  109.59  30.00 -90.00   74
  3  ω    101.00 128.00   0.50    0.50    --  109.59  30.00 -90.00   54
  4  ω     39.00  73.00   0.50    0.50    --  109.59-125.00-150.00   68
  5  ω     89.00 115.00   0.50    0.50    --  109.59-125.00-150.00   52
  6  ω     68.00 108.00   0.50    0.50    --  109.59-125.00 -90.00   80
  7  ω     56.00 116.00   0.50    0.50    --  109.59-125.00 -30.00  120
  8  ω     39.00 108.00   0.50    0.50    --  109.59 -93.00 -12.00  138
  9  ω     36.00  80.00   0.50    0.50    --  109.59-125.00  90.00   88
 10  ω     88.00 115.00   0.50    0.50    --  109.59-125.00  90.00   54
 11  ω     18.00  52.00   0.50    0.10    --   43.09 -93.00 -12.00   68
 12  ω    -30.00  -1.00   0.50    0.10    --   43.09 -19.00 -30.00   58
 13  ω     46.00  73.00   0.50    0.50    --  109.59 -77.00  60.00   54
 14  ω     76.00 101.00   0.50    0.50    --  109.59 -77.00  60.00   50
 15  ω     37.00  66.00   0.50    0.50    --  109.59 -61.00 120.00   58
 16  ω     42.00  69.00   0.50    0.50    --  109.59 -61.00   0.00   54
 17  ω     38.00  68.00   0.50    0.50    --  109.59 -61.00 -90.00   60
 18  ω     39.00  73.00   0.50    0.50    --  109.59 -77.00-180.00   68
 19  ω     41.00  71.00   0.50    0.50    --  109.59 -61.00-180.00   60
 20  ω    -36.00  20.00   0.50    0.10    --   43.09 -19.00   0.00  112
 21  ω    139.00 164.00   0.50    0.50    --  109.59  93.00  99.00   50
 22  ω    100.00 141.00   0.50    0.50    --  109.59 125.00 -90.00   82
 23  ω    146.00 174.00   0.50    0.50    --  109.59 125.00 -90.00   56
 24  ω      0.00  27.00   0.50    0.10    --  -43.09  19.00-150.00   54
 25  ω    -48.00 -21.00   0.50    0.50    --  -96.00  45.00-120.00   54
 26  ω    -63.00 -30.00   0.50    0.50    --  -96.00  61.00 -60.00   66
 27  ω    -21.00  38.00   0.50    0.10    --  -43.09  19.00-120.00  118
 28  ω    -50.00 -19.00   0.50    0.50    --  -96.00  45.00   0.00   62
 29  ω    -55.00 -28.00   0.50    0.50    --  -96.00  61.00  30.00   54
 30  ω    -50.00 -19.00   0.50    0.50    --  -96.00  45.00  30.00   62
 31  ω    -48.00 -21.00   0.50    0.50    --  -96.00  45.00 120.00   54
 32  ω    -81.00  33.00   0.50    0.10    --  -43.09  93.00  99.00  228
 33  ω    -57.00 -21.00   0.50    0.50    --  -96.00 125.00  30.00   72
 34  ω    -79.00 -23.00   0.50    0.50    --  -96.00  93.00  99.00  112
 35  ω   -173.00 -81.00   0.50    0.50    --  -96.00 -45.00-120.00  184
 36  ω   -170.00 -70.00   0.50    0.50    --  -96.00 -61.00 -90.00  200
 37  ω   -128.00 -92.00   0.50    0.50    --  -96.00 -93.00 -12.00   72
 38  ω   -154.00 -72.00   0.50    0.50    --  -96.00 -61.00  30.00  164
 39  ω   -116.00 -33.00   0.50    0.10    --  -43.09 -77.00   0.00  166
;
_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      -0.1009161000
_diffrn_orient_matrix_UB_12      0.1289913000
_diffrn_orient_matrix_UB_13      0.0400656000
_diffrn_orient_matrix_UB_21      0.0276189000
_diffrn_orient_matrix_UB_22      0.1231670000
_diffrn_orient_matrix_UB_23      -0.0761112000
_diffrn_orient_matrix_UB_31      -0.1316917000
_diffrn_orient_matrix_UB_32      -0.0729835000
_diffrn_orient_matrix_UB_33      -0.0577512000
_diffrn_oxdiff_digest_frames     
;
01f9a5bb0d4ded192a902e2c1330cdfdfd0004606f2
;
_diffrn_oxdiff_digest_hkl        
;
01eb7af09155e05c013ec7c58d61f3756251d4
;
_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         0.814
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.912
_reflns_number_gt                4077
_reflns_number_total             4228
_reflns_odcompleteness_completeness 99.86
_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 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_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         0.373
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 
;
 Flack x determined using 1766 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.013(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4228
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.167
_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)+(0.0660P)²+0.4490P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1248
_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:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.65170(10) 0.91536(10) 0.43885(5) 0.0272(2) Uani 1 1 d . . . . .
O1 O 1.0988(3) -0.0828(4) 0.35385(16) 0.0282(5) Uani 1 1 d . . . . .
O2 O 0.7086(2) 0.4361(3) 0.12391(15) 0.0229(5) Uani 1 1 d . . . . .
O3 O 0.7954(3) 0.9448(4) 0.47830(18) 0.0354(7) Uani 1 1 d . . . . .
O4 O 0.5356(3) 0.8805(4) 0.49375(19) 0.0392(7) Uani 1 1 d . . . . .
N1 N 0.6609(3) 0.7493(4) 0.3717(2) 0.0265(7) Uani 1 1 d . . . . .
C1 C 1.1641(5) -0.0779(7) 0.4440(3) 0.0369(9) Uani 1 1 d . . . . .
H1A H 1.2455 0.0017 0.4480 0.055 Uiso 1 1 calc GR . . . .
H1B H 1.2005 -0.1893 0.4615 0.055 Uiso 1 1 calc GR . . . .
H1C H 1.0912 -0.0425 0.4844 0.055 Uiso 1 1 calc GR . . . .
C2 C 1.0324(4) 0.0609(4) 0.3212(2) 0.0225(7) Uani 1 1 d . . . . .
C3 C 0.9659(4) 0.0499(4) 0.2337(2) 0.0230(7) Uani 1 1 d . . . . .
H3 H 0.9685 -0.0523 0.2014 0.028 Uiso 1 1 calc R . . . .
C4 C 0.8962(4) 0.1881(4) 0.1941(2) 0.0207(7) Uani 1 1 d . . . . .
H4 H 0.8525 0.1804 0.1343 0.025 Uiso 1 1 calc R . . . .
C5 C 0.8894(4) 0.3386(4) 0.2410(2) 0.0197(6) Uani 1 1 d . . . . .
C6 C 0.9561(4) 0.3463(4) 0.3278(2) 0.0235(7) Uani 1 1 d . . . . .
H6 H 0.9526 0.4479 0.3606 0.028 Uiso 1 1 calc R . . . .
C7 C 1.0281(4) 0.2094(5) 0.3682(2) 0.0245(7) Uani 1 1 d . . . . .
H7 H 1.0738 0.2179 0.4275 0.029 Uiso 1 1 calc R . . . .
C8 C 1.0701(4) 0.5976(4) 0.1704(2) 0.0246(7) Uani 1 1 d . . . . .
H8 H 1.1088 0.5267 0.2176 0.030 Uiso 1 1 calc R . . . .
C9 C 1.1643(4) 0.6973(5) 0.1244(3) 0.0282(8) Uani 1 1 d . . . . .
H9 H 1.2663 0.6951 0.1411 0.034 Uiso 1 1 calc R . . . .
C10 C 1.1093(4) 0.7988(5) 0.0550(3) 0.0285(8) Uani 1 1 d . . . . .
H10 H 1.1734 0.8643 0.0226 0.034 Uiso 1 1 calc R . . . .
C11 C 0.9216(4) 0.6012(4) 0.1478(2) 0.0203(7) Uani 1 1 d . . . . .
C12 C 0.8665(4) 0.7075(5) 0.0790(2) 0.0243(7) Uani 1 1 d . . . . .
H12 H 0.7641 0.7130 0.0639 0.029 Uiso 1 1 calc R . . . .
C13 C 0.9592(4) 0.8049(5) 0.0326(2) 0.0286(8) Uani 1 1 d . . . . .
H13 H 0.9206 0.8759 -0.0146 0.034 Uiso 1 1 calc R . . . .
C14 C 0.5136(4) 0.4144(5) 0.2235(2) 0.0257(7) Uani 1 1 d . . . . .
C15 C 0.5832(4) 0.3597(5) 0.1489(2) 0.0247(7) Uani 1 1 d . . . . .
C16 C 0.5863(4) 0.5475(5) 0.2762(2) 0.0242(7) Uani 1 1 d . . . . .
C17 C 0.7339(4) 0.5912(4) 0.2618(2) 0.0214(7) Uani 1 1 d . . . . .
C18 C 0.8155(4) 0.4925(4) 0.1961(2) 0.0207(6) Uani 1 1 d . . . . .
C19 C 0.7782(4) 0.7159(4) 0.3202(2) 0.0232(7) Uani 1 1 d . . . . .
H19 H 0.8706 0.7697 0.3250 0.028 Uiso 1 1 calc R . . . .
C20 C 0.5425(4) 0.6488(5) 0.3433(3) 0.0279(8) Uani 1 1 d . . . . .
H20 H 0.4490 0.6499 0.3660 0.034 Uiso 1 1 calc R . . . .
C21 C 0.3829(4) 0.3371(5) 0.2415(3) 0.0313(8) Uani 1 1 d . . . . .
H21 H 0.3342 0.3717 0.2920 0.038 Uiso 1 1 calc R . . . .
C22 C 0.5252(4) 0.2321(5) 0.0938(3) 0.0324(8) Uani 1 1 d . . . . .
H22 H 0.5737 0.1962 0.0434 0.039 Uiso 1 1 calc R . . . .
C23 C 0.3955(5) 0.1581(6) 0.1135(3) 0.0379(9) Uani 1 1 d . . . . .
H23 H 0.3553 0.0701 0.0765 0.045 Uiso 1 1 calc R . . . .
C24 C 0.3235(4) 0.2106(6) 0.1866(3) 0.0383(10) Uani 1 1 d . . . . .
H24 H 0.2339 0.1600 0.1989 0.046 Uiso 1 1 calc R . . . .
C25 C 0.6013(5) 1.0795(5) 0.3644(3) 0.0337(9) Uani 1 1 d . . . . .
H25A H 0.5824 1.1804 0.3988 0.051 Uiso 1 1 calc GR . . . .
H25B H 0.5129 1.0483 0.3269 0.051 Uiso 1 1 calc GR . . . .
H25C H 0.6807 1.1013 0.3260 0.051 Uiso 1 1 calc GR . . . .


_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 O3 1.420(3) . ?
S1 O4 1.426(3) . ?
S1 N1 1.670(3) . ?
S1 C25 1.756(4) . ?
O1 C1 1.426(4) . ?
O1 C2 1.371(4) . ?
O2 C15 1.383(4) . ?
O2 C18 1.466(4) . ?
N1 C19 1.400(4) . ?
N1 C20 1.390(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.397(5) . ?
C2 C7 1.381(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(5) . ?
C5 C6 1.387(5) . ?
C5 C18 1.533(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(5) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.399(5) . ?
C8 C11 1.378(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(6) . ?
C10 H10 0.9500 . ?
C10 C13 1.392(6) . ?
C11 C12 1.395(5) . ?
C11 C18 1.531(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.400(5) . ?
C14 C16 1.453(5) . ?
C14 C21 1.396(5) . ?
C15 C22 1.389(6) . ?
C16 C17 1.434(5) . ?
C16 C20 1.375(5) . ?
C17 C18 1.507(5) . ?
C17 C19 1.363(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C21 C24 1.384(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(7) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 S1 O4 120.61(18) . . ?
O3 S1 N1 106.74(16) . . ?
O3 S1 C25 109.0(2) . . ?
O4 S1 N1 105.51(17) . . ?
O4 S1 C25 109.83(19) . . ?
N1 S1 C25 103.82(17) . . ?
C2 O1 C1 116.8(3) . . ?
C15 O2 C18 117.4(2) . . ?
C19 N1 S1 124.1(3) . . ?
C20 N1 S1 124.4(3) . . ?
C20 N1 C19 110.0(3) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 115.2(3) . . ?
O1 C2 C7 124.9(3) . . ?
C7 C2 C3 119.9(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.9(3) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C18 120.7(3) . . ?
C6 C5 C4 118.1(3) . . ?
C6 C5 C18 121.2(3) . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.8(3) . . ?
C7 C6 H6 119.1 . . ?
C2 C7 C6 119.4(3) . . ?
C2 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C9 C8 H8 119.7 . . ?
C11 C8 H8 119.7 . . ?
C11 C8 C9 120.6(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C13 119.6(3) . . ?
C13 C10 H10 120.2 . . ?
C8 C11 C12 118.9(3) . . ?
C8 C11 C18 122.0(3) . . ?
C12 C11 C18 119.1(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.7(3) . . ?
C13 C12 H12 119.6 . . ?
C10 C13 H13 120.0 . . ?
C12 C13 C10 120.0(3) . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C16 116.0(3) . . ?
C21 C14 C15 118.2(4) . . ?
C21 C14 C16 125.8(3) . . ?
O2 C15 C14 121.5(3) . . ?
O2 C15 C22 116.9(3) . . ?
C22 C15 C14 121.5(3) . . ?
C17 C16 C14 119.7(3) . . ?
C20 C16 C14 132.5(3) . . ?
C20 C16 C17 107.7(3) . . ?
C16 C17 C18 119.9(3) . . ?
C19 C17 C16 108.5(3) . . ?
C19 C17 C18 131.4(3) . . ?
O2 C18 C5 108.6(3) . . ?
O2 C18 C11 104.1(2) . . ?
O2 C18 C17 107.4(3) . . ?
C11 C18 C5 112.7(3) . . ?
C17 C18 C5 111.2(3) . . ?
C17 C18 C11 112.3(3) . . ?
N1 C19 H19 126.6 . . ?
C17 C19 N1 106.8(3) . . ?
C17 C19 H19 126.6 . . ?
N1 C20 H20 126.5 . . ?
C16 C20 N1 107.0(3) . . ?
C16 C20 H20 126.5 . . ?
C14 C21 H21 119.6 . . ?
C24 C21 C14 120.8(4) . . ?
C24 C21 H21 119.6 . . ?
C15 C22 H22 120.6 . . ?
C23 C22 C15 118.8(4) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 120.9(4) . . ?
C24 C23 H23 119.5 . . ?
C21 C24 C23 119.7(4) . . ?
C21 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
S1 C25 H25A 109.5 . . ?
S1 C25 H25B 109.5 . . ?
S1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

_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 11.513
_oxdiff_exptl_absorpt_empirical_full_min 0.597
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane and ethyl acetate'
