# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 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_211124_s1_wxh
_database_code_depnum_ccdc_archive 'CCDC 2131001'
loop_
_audit_author_name
_audit_author_address
Wang
;Sichuan University
China
;
_audit_update_record             
;
2021-12-27 deposited with the CCDC.	2022-05-31 downloaded from the CCDC.
;
_audit_creation_date             2021-11-25
_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         'C25 H23 N O4 S'
_chemical_formula_sum            'C25 H23 N O4 S'
_chemical_formula_weight         433.50
_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.6128(3)
_cell_length_b                   9.0112(3)
_cell_length_c                   22.7652(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.487(3)
_cell_angle_gamma                90
_cell_volume                     2167.16(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2570
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6420
_cell_measurement_theta_min      3.3630
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.939
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99472
_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    1.329
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_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  0.0214
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            10013
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.971
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -34.00   48.80   0.9000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.4773   38.0000   60.0000 92

#__ type_ start__ end____ width___ exp.time_
  2 omega  -24.00   12.00   0.9000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.4773  -99.0000   30.0000 40

#__ type_ start__ end____ width___ exp.time_
  3 omega  -75.00    1.50   0.9000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.4773  -57.0000  -90.0000 85

#__ type_ start__ end____ width___ exp.time_
  4 omega  -12.00   24.00   0.9000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.4773  -99.0000 -180.0000 40
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0211895000
_diffrn_orient_matrix_UB_12      -0.0637056000
_diffrn_orient_matrix_UB_13      0.0163780000
_diffrn_orient_matrix_UB_21      0.0096755000
_diffrn_orient_matrix_UB_22      0.0438577000
_diffrn_orient_matrix_UB_23      0.0259118000
_diffrn_orient_matrix_UB_31      -0.0629703000
_diffrn_orient_matrix_UB_32      -0.0147146000
_diffrn_orient_matrix_UB_33      0.0063003000
_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                3110
_reflns_number_total             4428
_reflns_odcompleteness_completeness 99.75
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4428
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0556P)²+0.3535P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1277
_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:
 C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C10(H10), C11(H11), C13(H13), C14(H14), C17(H17), C18(H18), C20(H20),
 C21(H21), C22(H22), C23(H23), C25(H25)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), 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 0.22645(5) 0.27017(7) 0.16269(2) 0.04804(18) Uani 1 1 d . . . . .
O1 O 0.50056(18) 0.2439(2) 0.27632(7) 0.0820(6) Uani 1 1 d . . . . .
O2 O 0.61403(17) -0.0289(2) 0.14616(8) 0.0722(5) Uani 1 1 d . . . . .
O3 O 0.29134(16) 0.13505(18) 0.18043(7) 0.0622(5) Uani 1 1 d . . . . .
O4 O 0.09914(15) 0.2917(2) 0.17734(8) 0.0712(5) Uani 1 1 d . . . . .
N1 N 0.58360(15) 0.1951(2) 0.18720(7) 0.0432(4) Uani 1 1 d . . . . .
C1 C 0.5136(2) 0.2759(3) 0.22627(9) 0.0522(6) Uani 1 1 d . . . . .
C2 C 0.45992(19) 0.4139(3) 0.19353(9) 0.0457(5) Uani 1 1 d . . . . .
C3 C 0.50797(18) 0.3951(3) 0.13436(9) 0.0434(5) Uani 1 1 d . . . . .
H3 H 0.489476 0.459290 0.102725 0.052 Uiso 1 1 calc R . . . .
C4 C 0.57990(18) 0.2760(2) 0.13258(9) 0.0394(5) Uani 1 1 d . . . . .
C5 C 0.5174(2) 0.5528(3) 0.22525(12) 0.0717(8) Uani 1 1 d . . . . .
H5A H 0.492994 0.556046 0.264763 0.107 Uiso 1 1 calc GR . . . .
H5B H 0.486998 0.640127 0.204274 0.107 Uiso 1 1 calc GR . . . .
H5C H 0.608002 0.548801 0.226467 0.107 Uiso 1 1 calc GR . . . .
C6 C 0.60312(19) 0.0400(3) 0.19052(10) 0.0480(5) Uani 1 1 d . . . . .
C7 C 0.6094(2) -0.0300(3) 0.24988(11) 0.0689(7) Uani 1 1 d . . . . .
H7A H 0.657165 0.032384 0.278040 0.103 Uiso 1 1 calc GR . . . .
H7B H 0.649925 -0.125075 0.248630 0.103 Uiso 1 1 calc GR . . . .
H7C H 0.525314 -0.042555 0.261276 0.103 Uiso 1 1 calc GR . . . .
C8 C 0.31572(18) 0.4211(2) 0.19524(9) 0.0456(5) Uani 1 1 d . . . . .
H8A H 0.285427 0.511567 0.175584 0.055 Uiso 1 1 calc R . . . .
H8B H 0.298144 0.428742 0.236162 0.055 Uiso 1 1 calc R . . . .
C9 C 0.22663(17) 0.2903(2) 0.08562(9) 0.0391(5) Uani 1 1 d . . . . .
C10 C 0.27980(18) 0.1816(2) 0.05328(9) 0.0417(5) Uani 1 1 d . . . . .
H10 H 0.318702 0.099654 0.072071 0.050 Uiso 1 1 calc R . . . .
C11 C 0.27471(19) 0.1956(2) -0.00749(9) 0.0455(5) Uani 1 1 d . . . . .
H11 H 0.308819 0.121350 -0.029496 0.055 Uiso 1 1 calc R . . . .
C12 C 0.21964(19) 0.3185(3) -0.03597(9) 0.0461(5) Uani 1 1 d . . . . .
C13 C 0.1670(2) 0.4258(3) -0.00236(10) 0.0541(6) Uani 1 1 d . . . . .
H13 H 0.129129 0.508584 -0.020985 0.065 Uiso 1 1 calc R . . . .
C14 C 0.1693(2) 0.4130(2) 0.05798(10) 0.0503(6) Uani 1 1 d . . . . .
H14 H 0.132835 0.485805 0.079866 0.060 Uiso 1 1 calc R . . . .
C15 C 0.2129(3) 0.3345(3) -0.10196(10) 0.0698(7) Uani 1 1 d . . . . .
H15A H 0.243974 0.245571 -0.118785 0.105 Uiso 1 1 calc GR . . . .
H15B H 0.263707 0.417305 -0.111802 0.105 Uiso 1 1 calc GR . . . .
H15C H 0.126615 0.350723 -0.117406 0.105 Uiso 1 1 calc GR . . . .
C16 C 0.66272(17) 0.2359(2) 0.08646(9) 0.0385(5) Uani 1 1 d . . . . .
C17 C 0.79178(18) 0.2015(2) 0.10159(9) 0.0447(5) Uani 1 1 d . . . . .
H17 H 0.823188 0.196133 0.141094 0.054 Uiso 1 1 calc R . . . .
C18 C 0.87011(18) 0.1763(2) 0.05894(10) 0.0451(5) Uani 1 1 d . . . . .
H18 H 0.954856 0.154561 0.069682 0.054 Uiso 1 1 calc R . . . .
C19 C 0.82554(18) 0.1823(2) -0.00134(9) 0.0391(5) Uani 1 1 d . . . . .
C20 C 0.9055(2) 0.1571(3) -0.04696(11) 0.0518(6) Uani 1 1 d . . . . .
H20 H 0.990789 0.136596 -0.037265 0.062 Uiso 1 1 calc R . . . .
C21 C 0.8587(3) 0.1626(3) -0.10457(11) 0.0611(7) Uani 1 1 d . . . . .
H21 H 0.912314 0.146515 -0.133955 0.073 Uiso 1 1 calc R . . . .
C22 C 0.7308(3) 0.1923(3) -0.11996(10) 0.0582(6) Uani 1 1 d . . . . .
H22 H 0.699630 0.194211 -0.159555 0.070 Uiso 1 1 calc R . . . .
C23 C 0.6509(2) 0.2184(2) -0.07770(9) 0.0486(5) Uani 1 1 d . . . . .
H23 H 0.565959 0.238869 -0.088666 0.058 Uiso 1 1 calc R . . . .
C24 C 0.69640(18) 0.2147(2) -0.01709(9) 0.0386(5) Uani 1 1 d . . . . .
C25 C 0.61762(18) 0.2425(2) 0.02811(9) 0.0402(5) Uani 1 1 d . . . . .
H25 H 0.532951 0.265967 0.018070 0.048 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 O3 1.4375(17) . ?
S1 O4 1.4354(16) . ?
S1 C8 1.778(2) . ?
S1 C9 1.764(2) . ?
O1 C1 1.196(3) . ?
O2 C6 1.201(2) . ?
N1 C1 1.415(3) . ?
N1 C4 1.439(3) . ?
N1 C6 1.413(3) . ?
C1 C2 1.531(3) . ?
C2 C3 1.495(3) . ?
C2 C5 1.541(3) . ?
C2 C8 1.536(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.320(3) . ?
C4 C16 1.477(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.487(3) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.378(3) . ?
C9 C14 1.384(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.385(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(3) . ?
C12 C13 1.384(3) . ?
C12 C15 1.504(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.376(3) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.415(3) . ?
C16 C25 1.370(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.356(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.409(3) . ?
C19 C20 1.421(3) . ?
C19 C24 1.413(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.358(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.395(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.362(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.418(3) . ?
C24 C25 1.409(3) . ?
C25 H25 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
O3 S1 C8 107.99(10) . . ?
O3 S1 C9 108.69(10) . . ?
O4 S1 O3 119.04(11) . . ?
O4 S1 C8 106.01(10) . . ?
O4 S1 C9 107.92(10) . . ?
C9 S1 C8 106.53(10) . . ?
C1 N1 C4 108.04(17) . . ?
C6 N1 C1 123.98(19) . . ?
C6 N1 C4 122.61(17) . . ?
O1 C1 N1 126.1(2) . . ?
O1 C1 C2 126.0(2) . . ?
N1 C1 C2 107.80(18) . . ?
C1 C2 C5 108.62(18) . . ?
C1 C2 C8 110.30(18) . . ?
C3 C2 C1 101.73(17) . . ?
C3 C2 C5 111.13(19) . . ?
C3 C2 C8 117.00(17) . . ?
C8 C2 C5 107.74(17) . . ?
C2 C3 H3 124.2 . . ?
C4 C3 C2 111.6(2) . . ?
C4 C3 H3 124.2 . . ?
N1 C4 C16 121.44(18) . . ?
C3 C4 N1 110.71(18) . . ?
C3 C4 C16 127.3(2) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O2 C6 N1 119.5(2) . . ?
O2 C6 C7 123.0(2) . . ?
N1 C6 C7 117.5(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
S1 C8 H8A 108.1 . . ?
S1 C8 H8B 108.1 . . ?
C2 C8 S1 116.73(14) . . ?
C2 C8 H8A 108.1 . . ?
C2 C8 H8B 108.1 . . ?
H8A C8 H8B 107.3 . . ?
C10 C9 S1 119.83(16) . . ?
C10 C9 C14 120.6(2) . . ?
C14 C9 S1 119.48(16) . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.3(2) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.0(2) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C15 121.5(2) . . ?
C13 C12 C11 118.3(2) . . ?
C13 C12 C15 120.2(2) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.6(2) . . ?
C14 C13 H13 119.2 . . ?
C9 C14 H14 120.5 . . ?
C13 C14 C9 119.1(2) . . ?
C13 C14 H14 120.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C4 120.58(18) . . ?
C25 C16 C4 120.15(17) . . ?
C25 C16 C17 119.09(18) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.53(19) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C19 121.26(18) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 C20 122.51(19) . . ?
C18 C19 C24 118.82(17) . . ?
C24 C19 C20 118.7(2) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(2) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(2) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.8(2) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(2) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 118.93(18) . . ?
C25 C24 C19 118.70(18) . . ?
C25 C24 C23 122.37(19) . . ?
C16 C25 C24 121.59(18) . . ?
C16 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?

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 C9 C10 C11 177.33(14) . . . . ?
S1 C9 C14 C13 -178.30(16) . . . . ?
O1 C1 C2 C3 179.2(2) . . . . ?
O1 C1 C2 C5 61.9(3) . . . . ?
O1 C1 C2 C8 -56.0(3) . . . . ?
O3 S1 C8 C2 43.20(19) . . . . ?
O3 S1 C9 C10 2.26(19) . . . . ?
O3 S1 C9 C14 -179.98(16) . . . . ?
O4 S1 C8 C2 171.82(16) . . . . ?
O4 S1 C9 C10 -128.12(17) . . . . ?
O4 S1 C9 C14 49.64(19) . . . . ?
N1 C1 C2 C3 0.5(2) . . . . ?
N1 C1 C2 C5 -116.8(2) . . . . ?
N1 C1 C2 C8 125.31(18) . . . . ?
N1 C4 C16 C17 -43.5(3) . . . . ?
N1 C4 C16 C25 141.4(2) . . . . ?
C1 N1 C4 C3 -3.3(2) . . . . ?
C1 N1 C4 C16 168.66(18) . . . . ?
C1 N1 C6 O2 149.1(2) . . . . ?
C1 N1 C6 C7 -31.1(3) . . . . ?
C1 C2 C3 C4 -2.5(2) . . . . ?
C1 C2 C8 S1 -60.2(2) . . . . ?
C2 C3 C4 N1 3.7(2) . . . . ?
C2 C3 C4 C16 -167.67(19) . . . . ?
C3 C2 C8 S1 55.3(2) . . . . ?
C3 C4 C16 C17 127.0(2) . . . . ?
C3 C4 C16 C25 -48.1(3) . . . . ?
C4 N1 C1 O1 -177.2(2) . . . . ?
C4 N1 C1 C2 1.5(2) . . . . ?
C4 N1 C6 O2 -1.9(3) . . . . ?
C4 N1 C6 C7 177.93(18) . . . . ?
C4 C16 C17 C18 -174.7(2) . . . . ?
C4 C16 C25 C24 175.71(19) . . . . ?
C5 C2 C3 C4 112.9(2) . . . . ?
C5 C2 C8 S1 -178.65(17) . . . . ?
C6 N1 C1 O1 28.3(4) . . . . ?
C6 N1 C1 C2 -153.03(19) . . . . ?
C6 N1 C4 C3 151.71(19) . . . . ?
C6 N1 C4 C16 -36.4(3) . . . . ?
C8 S1 C9 C10 118.41(16) . . . . ?
C8 S1 C9 C14 -63.83(18) . . . . ?
C8 C2 C3 C4 -122.8(2) . . . . ?
C9 S1 C8 C2 -73.41(18) . . . . ?
C9 C10 C11 C12 1.4(3) . . . . ?
C10 C9 C14 C13 -0.6(3) . . . . ?
C10 C11 C12 C13 -1.5(3) . . . . ?
C10 C11 C12 C15 -179.62(19) . . . . ?
C11 C12 C13 C14 0.5(3) . . . . ?
C12 C13 C14 C9 0.5(3) . . . . ?
C14 C9 C10 C11 -0.4(3) . . . . ?
C15 C12 C13 C14 178.7(2) . . . . ?
C16 C17 C18 C19 -0.5(3) . . . . ?
C17 C16 C25 C24 0.5(3) . . . . ?
C17 C18 C19 C20 179.7(2) . . . . ?
C17 C18 C19 C24 -0.3(3) . . . . ?
C18 C19 C20 C21 179.4(2) . . . . ?
C18 C19 C24 C23 -179.0(2) . . . . ?
C18 C19 C24 C25 1.2(3) . . . . ?
C19 C20 C21 C22 -0.4(4) . . . . ?
C19 C24 C25 C16 -1.3(3) . . . . ?
C20 C19 C24 C23 1.0(3) . . . . ?
C20 C19 C24 C25 -178.79(19) . . . . ?
C20 C21 C22 C23 1.0(4) . . . . ?
C21 C22 C23 C24 -0.5(3) . . . . ?
C22 C23 C24 C19 -0.5(3) . . . . ?
C22 C23 C24 C25 179.3(2) . . . . ?
C23 C24 C25 C16 178.9(2) . . . . ?
C24 C19 C20 C21 -0.6(3) . . . . ?
C25 C16 C17 C18 0.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
