# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_7_72
_database_code_depnum_ccdc_archive 'CCDC 2414218'
loop_
_audit_author_name
_audit_author_address
'Jin-Ming Yang'
;South Central Minzu University
China
;
_audit_update_record             
;
2025-01-03 deposited with the CCDC.	2025-05-23 downloaded from the CCDC.
;
_audit_creation_date             2024-10-23
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H21 N O2 S'
_chemical_formula_sum            'C25 H21 N O2 S'
_chemical_formula_weight         399.49
_chemical_absolute_configuration ?
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   5.18890(10)
_cell_length_b                   17.9266(5)
_cell_length_c                   21.5874(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2008.05(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3733
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      73.4840
_cell_measurement_theta_min      4.0530
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.596
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7771
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.586
_diffrn_reflns_theta_min         3.204
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  33.00   1.00    2.00    --  -41.11  38.00-120.00   99
  2  ω    -96.00  -8.00   1.00    2.00    --  -41.11 125.00  60.00   88
  3  ω    -81.00  15.00   1.00    2.00    --  -41.11  19.00-180.00   96
  4  ω     54.00 130.00   1.00    4.00    --  107.58 -30.00  90.00   76
  5  ω     28.00 109.00   1.00    4.00    --  107.58 -94.00 150.00   81
  6  ω     52.00 106.00   1.00    4.00    --  107.58 -94.00  90.00   54
  7  ω     53.00 105.00   1.00    4.00    --  107.58 -94.00  30.00   52
  8  ω     28.00 135.00   1.00    4.00    --  107.58 -15.00-180.00  107
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0138356000
_diffrn_orient_matrix_UB_12      -0.0716158000
_diffrn_orient_matrix_UB_13      -0.0393086000
_diffrn_orient_matrix_UB_21      -0.0104296000
_diffrn_orient_matrix_UB_22      0.0474958000
_diffrn_orient_matrix_UB_23      -0.0594367000
_diffrn_orient_matrix_UB_31      0.2963123000
_diffrn_orient_matrix_UB_32      -0.0016825000
_diffrn_orient_matrix_UB_33      -0.0040071000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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         0.688
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.957
_reflns_number_gt                3600
_reflns_number_total             3959
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXH-1997  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Flack x determined using 1321 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3959
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.040
_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)+(0.0621P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1194
_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:
 C10(H10A,H10B), C18(H18A,H18B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C24(H24)
2.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C)
;
_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 0.15035(13) 0.45870(4) 0.36732(4) 0.0285(2) Uani 1 1 d . . . . .
O1 O -0.0137(4) 0.52236(14) 0.37338(12) 0.0375(6) Uani 1 1 d . . . . .
O2 O 0.0426(4) 0.38546(14) 0.36175(12) 0.0354(5) Uani 1 1 d . . . . .
N1 N 0.3234(5) 0.47159(15) 0.30582(12) 0.0288(6) Uani 1 1 d . . . . .
C1 C 1.1136(6) 0.31720(18) 0.13312(15) 0.0276(6) Uani 1 1 d . . . . .
C2 C 1.0692(6) 0.24063(19) 0.12839(16) 0.0325(7) Uani 1 1 d . . . . .
H2 H 0.929812 0.218726 0.150367 0.039 Uiso 1 1 calc R U . . .
C3 C 1.2262(7) 0.1964(2) 0.09199(17) 0.0365(8) Uani 1 1 d . . . . .
H3 H 1.194911 0.144319 0.089257 0.044 Uiso 1 1 calc R U . . .
C4 C 1.4281(7) 0.2277(2) 0.05965(17) 0.0355(8) Uani 1 1 d . . . . .
H4 H 1.535153 0.197214 0.034503 0.043 Uiso 1 1 calc R U . . .
C5 C 1.4751(7) 0.3036(2) 0.06377(17) 0.0360(8) Uani 1 1 d . . . . .
H5 H 1.613606 0.325235 0.041296 0.043 Uiso 1 1 calc R U . . .
C6 C 1.3198(7) 0.3478(2) 0.10066(16) 0.0342(7) Uani 1 1 d . . . . .
H6 H 1.354326 0.399676 0.103896 0.041 Uiso 1 1 calc R U . . .
C7 C 0.9537(6) 0.36399(19) 0.17039(16) 0.0310(7) Uani 1 1 d . . . . .
C8 C 0.8248(6) 0.40656(18) 0.20028(15) 0.0297(7) Uani 1 1 d . . . . .
C9 C 0.6609(6) 0.45057(18) 0.23837(14) 0.0275(6) Uani 1 1 d . . . . .
C10 C 0.4754(6) 0.41025(18) 0.28002(16) 0.0298(7) Uani 1 1 d . . . . .
H10A H 0.365713 0.375229 0.256300 0.036 Uiso 1 1 calc R U . . .
H10B H 0.567096 0.382472 0.312966 0.036 Uiso 1 1 calc R U . . .
C11 C 0.6492(6) 0.52531(17) 0.24593(14) 0.0268(6) Uani 1 1 d . . . . .
C12 C 0.8021(6) 0.58406(19) 0.21624(15) 0.0300(7) Uani 1 1 d . . . . .
C13 C 1.0010(8) 0.5687(2) 0.17463(19) 0.0407(9) Uani 1 1 d . . . . .
H13 H 1.039638 0.518346 0.164506 0.049 Uiso 1 1 calc R U . . .
C14 C 1.1425(9) 0.6255(2) 0.14795(19) 0.0473(9) Uani 1 1 d . . . . .
H14 H 1.277264 0.613576 0.119844 0.057 Uiso 1 1 calc R U . . .
C15 C 1.0913(9) 0.6990(2) 0.16144(18) 0.0474(10) Uani 1 1 d . . . . .
H15 H 1.187358 0.737863 0.142344 0.057 Uiso 1 1 calc R U . . .
C16 C 0.8989(10) 0.7154(2) 0.2030(2) 0.0555(11) Uani 1 1 d . . . . .
H16 H 0.864161 0.765903 0.213279 0.067 Uiso 1 1 calc R U . . .
C17 C 0.7548(8) 0.6590(2) 0.23011(19) 0.0446(9) Uani 1 1 d . . . . .
H17 H 0.621852 0.671470 0.258549 0.053 Uiso 1 1 calc R U . . .
C18 C 0.4483(6) 0.54427(19) 0.29410(16) 0.0295(7) Uani 1 1 d . . . . .
H18A H 0.528974 0.564207 0.332222 0.035 Uiso 1 1 calc R U . . .
H18B H 0.323115 0.581176 0.278024 0.035 Uiso 1 1 calc R U . . .
C19 C 0.3625(6) 0.45893(18) 0.43136(14) 0.0273(6) Uani 1 1 d . . . . .
C20 C 0.3962(7) 0.52414(19) 0.46443(16) 0.0349(8) Uani 1 1 d . . . . .
H20 H 0.299236 0.567514 0.454644 0.042 Uiso 1 1 calc R U . . .
C21 C 0.5756(7) 0.5249(2) 0.51247(18) 0.0395(8) Uani 1 1 d . . . . .
H21 H 0.600119 0.568976 0.536226 0.047 Uiso 1 1 calc R U . . .
C22 C 0.7176(7) 0.4618(2) 0.52553(17) 0.0402(8) Uani 1 1 d . . . . .
H22 H 0.842918 0.463650 0.557568 0.048 Uiso 1 1 calc R U . . .
C23 C 0.6827(7) 0.3957(2) 0.49334(16) 0.0342(7) Uani 1 1 d . . . . .
C24 C 0.5011(6) 0.39471(19) 0.44572(16) 0.0307(7) Uani 1 1 d . . . . .
H24 H 0.471892 0.350097 0.423026 0.037 Uiso 1 1 calc R U . . .
C25 C 0.8371(8) 0.3271(2) 0.50849(19) 0.0472(9) Uani 1 1 d . . . . .
H25A H 0.787395 0.308645 0.549507 0.071 Uiso 1 1 calc R U . . .
H25B H 1.021008 0.339534 0.508464 0.071 Uiso 1 1 calc R U . . .
H25C H 0.803354 0.288554 0.477378 0.071 Uiso 1 1 calc R U . . .


_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 1.430(2) . ?
S1 O2 1.432(3) . ?
S1 N1 1.619(3) . ?
S1 C19 1.767(3) . ?
N1 C10 1.463(4) . ?
N1 C18 1.477(4) . ?
C1 C2 1.396(4) . ?
C1 C6 1.391(5) . ?
C1 C7 1.428(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.203(5) . ?
C8 C9 1.422(4) . ?
C9 C10 1.503(5) . ?
C9 C11 1.351(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.466(5) . ?
C11 C18 1.511(4) . ?
C12 C13 1.396(5) . ?
C12 C17 1.398(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.374(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(6) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.381(5) . ?
C19 C24 1.392(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.380(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(5) . ?
C23 C24 1.395(5) . ?
C23 C25 1.503(5) . ?
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
O1 S1 O2 120.47(15) . . ?
O1 S1 N1 106.93(15) . . ?
O1 S1 C19 107.30(16) . . ?
O2 S1 N1 106.17(14) . . ?
O2 S1 C19 108.12(15) . . ?
N1 S1 C19 107.20(14) . . ?
C10 N1 S1 120.2(2) . . ?
C10 N1 C18 111.2(2) . . ?
C18 N1 S1 120.6(2) . . ?
C2 C1 C7 121.5(3) . . ?
C6 C1 C2 118.5(3) . . ?
C6 C1 C7 119.9(3) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.1(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.8(3) . . ?
C5 C6 H6 119.6 . . ?
C8 C7 C1 176.6(4) . . ?
C7 C8 C9 174.3(4) . . ?
C8 C9 C10 117.5(3) . . ?
C11 C9 C8 130.3(3) . . ?
C11 C9 C10 112.1(3) . . ?
N1 C10 C9 102.2(3) . . ?
N1 C10 H10A 111.3 . . ?
N1 C10 H10B 111.3 . . ?
C9 C10 H10A 111.3 . . ?
C9 C10 H10B 111.3 . . ?
H10A C10 H10B 109.2 . . ?
C9 C11 C12 129.4(3) . . ?
C9 C11 C18 109.7(3) . . ?
C12 C11 C18 120.8(3) . . ?
C13 C12 C11 122.7(3) . . ?
C13 C12 C17 117.2(3) . . ?
C17 C12 C11 120.1(3) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.1(4) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.0(4) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.9(4) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.8(4) . . ?
C17 C16 H16 119.6 . . ?
C12 C17 H17 119.5 . . ?
C16 C17 C12 121.0(4) . . ?
C16 C17 H17 119.5 . . ?
N1 C18 C11 102.8(2) . . ?
N1 C18 H18A 111.2 . . ?
N1 C18 H18B 111.2 . . ?
C11 C18 H18A 111.2 . . ?
C11 C18 H18B 111.2 . . ?
H18A C18 H18B 109.1 . . ?
C20 C19 S1 119.0(3) . . ?
C20 C19 C24 121.3(3) . . ?
C24 C19 S1 119.6(3) . . ?
C19 C20 H20 120.7 . . ?
C19 C20 C21 118.6(3) . . ?
C21 C20 H20 120.7 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.0 . . ?
C21 C22 C23 122.0(3) . . ?
C23 C22 H22 119.0 . . ?
C22 C23 C24 118.0(3) . . ?
C22 C23 C25 121.4(3) . . ?
C24 C23 C25 120.6(3) . . ?
C19 C24 C23 120.1(3) . . ?
C19 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

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 N1 C10 C9 -163.1(2) . . . . ?
S1 N1 C18 C11 162.8(2) . . . . ?
S1 C19 C20 C21 -176.1(3) . . . . ?
S1 C19 C24 C23 175.4(2) . . . . ?
O1 S1 N1 C10 -168.1(2) . . . . ?
O1 S1 N1 C18 45.6(3) . . . . ?
O1 S1 C19 C20 -18.4(3) . . . . ?
O1 S1 C19 C24 164.6(2) . . . . ?
O2 S1 N1 C10 -38.3(3) . . . . ?
O2 S1 N1 C18 175.4(2) . . . . ?
O2 S1 C19 C20 -149.8(3) . . . . ?
O2 S1 C19 C24 33.2(3) . . . . ?
N1 S1 C19 C20 96.1(3) . . . . ?
N1 S1 C19 C24 -80.9(3) . . . . ?
C1 C2 C3 C4 -0.3(5) . . . . ?
C2 C1 C6 C5 1.0(5) . . . . ?
C2 C3 C4 C5 0.3(5) . . . . ?
C3 C4 C5 C6 0.4(5) . . . . ?
C4 C5 C6 C1 -1.0(5) . . . . ?
C6 C1 C2 C3 -0.3(5) . . . . ?
C7 C1 C2 C3 179.9(3) . . . . ?
C7 C1 C6 C5 -179.2(3) . . . . ?
C8 C9 C10 N1 -173.8(3) . . . . ?
C8 C9 C11 C12 0.7(6) . . . . ?
C8 C9 C11 C18 -177.5(3) . . . . ?
C9 C11 C12 C13 -2.4(6) . . . . ?
C9 C11 C12 C17 178.9(4) . . . . ?
C9 C11 C18 N1 -7.9(3) . . . . ?
C10 N1 C18 C11 13.8(3) . . . . ?
C10 C9 C11 C12 177.7(3) . . . . ?
C10 C9 C11 C18 -0.6(4) . . . . ?
C11 C9 C10 N1 8.8(4) . . . . ?
C11 C12 C13 C14 -179.4(4) . . . . ?
C11 C12 C17 C16 179.4(4) . . . . ?
C12 C11 C18 N1 173.7(3) . . . . ?
C12 C13 C14 C15 -0.2(7) . . . . ?
C13 C12 C17 C16 0.6(6) . . . . ?
C13 C14 C15 C16 1.1(7) . . . . ?
C14 C15 C16 C17 -1.2(7) . . . . ?
C15 C16 C17 C12 0.4(7) . . . . ?
C17 C12 C13 C14 -0.7(6) . . . . ?
C18 N1 C10 C9 -14.0(3) . . . . ?
C18 C11 C12 C13 175.6(3) . . . . ?
C18 C11 C12 C17 -3.1(5) . . . . ?
C19 S1 N1 C10 77.0(3) . . . . ?
C19 S1 N1 C18 -69.2(3) . . . . ?
C19 C20 C21 C22 0.9(5) . . . . ?
C20 C19 C24 C23 -1.5(5) . . . . ?
C20 C21 C22 C23 -2.0(6) . . . . ?
C21 C22 C23 C24 1.2(5) . . . . ?
C21 C22 C23 C25 -179.4(3) . . . . ?
C22 C23 C24 C19 0.5(5) . . . . ?
C24 C19 C20 C21 0.8(5) . . . . ?
C25 C23 C24 C19 -178.9(3) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.486
_oxdiff_exptl_absorpt_empirical_full_min 0.524
####################################################################### 
# 
# 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_6_148
_database_code_depnum_ccdc_archive 'CCDC 2414219'
loop_
_audit_author_name
_audit_author_address
'Jin-Ming Yang'
;South Central Minzu University
China
;
_audit_update_record             
;
2025-01-03 deposited with the CCDC.	2025-05-23 downloaded from the CCDC.
;
_audit_creation_date             2024-07-06
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H23 N O3 S'
_chemical_formula_sum            'C25 H23 N O3 S'
_chemical_formula_weight         417.50
_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           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                   13.6274(4)
_cell_length_b                   13.9439(4)
_cell_length_c                   22.4596(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.9330(10)
_cell_angle_gamma                90
_cell_volume                     4203.8(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      68.270
_cell_measurement_theta_min      3.747
_shelx_estimated_absorpt_T_max   0.833
_shelx_estimated_absorpt_T_min   0.786
_exptl_absorpt_coefficient_mu    1.583
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1003 before and 0.0650 after correction.
The Ratio of minimum to maximum transmission is 0.8764.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            62383
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.256
_diffrn_reflns_theta_min         3.292
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6671
_reflns_number_total             7655
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         7655
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0506
_refine_ls_restrained_S_all      1.171
_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)+(0.0553P)²+4.1201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1311
_refine_ls_wR_factor_ref         0.1334
_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:
 C7(H7A,H7B), C11(H11A,H11B), C18(H18A,H18B), C32(H32A,H32B), C35(H35A,H35B),
 C37(H37A,H37B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C39(H39), C40(H40), C41(H41), C42(H42),
 C43(H43), C45(H45), C46(H46), C48(H48), C49(H49)
2.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C50(H50A,H50B,H50C)
;
_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 0.13652(4) 1.09485(4) 0.67072(2) 0.01556(14) Uani 1 1 d . . . . .
O1 O 0.36972(12) 0.78930(12) 0.75351(7) 0.0242(4) Uani 1 1 d . . . . .
O2 O 0.21115(11) 1.10312(12) 0.63294(7) 0.0250(4) Uani 1 1 d . . . . .
O3 O 0.09797(11) 1.17895(11) 0.69522(7) 0.0219(4) Uani 1 1 d . . . . .
N1 N 0.18290(12) 1.02777(13) 0.72687(8) 0.0156(4) Uani 1 1 d . . . . .
C1 C 0.38730(15) 0.66310(15) 0.85002(9) 0.0158(4) Uani 1 1 d . . . . .
C2 C 0.47876(17) 0.67199(16) 0.88809(10) 0.0197(5) Uani 1 1 d . . . . .
H2 H 0.493521 0.728522 0.911533 0.024 Uiso 1 1 calc R U . . .
C3 C 0.54862(17) 0.59890(17) 0.89209(10) 0.0231(5) Uani 1 1 d . . . . .
H3 H 0.610862 0.605848 0.918265 0.028 Uiso 1 1 calc R U . . .
C4 C 0.52868(17) 0.51626(17) 0.85847(10) 0.0214(5) Uani 1 1 d . . . . .
H4 H 0.576741 0.466359 0.861418 0.026 Uiso 1 1 calc R U . . .
C5 C 0.43767(19) 0.50680(17) 0.82029(11) 0.0264(5) Uani 1 1 d . . . . .
H5 H 0.423405 0.450325 0.796717 0.032 Uiso 1 1 calc R U . . .
C6 C 0.36763(17) 0.57932(17) 0.81643(11) 0.0243(5) Uani 1 1 d . . . . .
H6 H 0.305234 0.571844 0.790481 0.029 Uiso 1 1 calc R U . . .
C7 C 0.31229(17) 0.74384(17) 0.84438(10) 0.0214(5) Uani 1 1 d . . . . .
H7A H 0.325956 0.784097 0.881186 0.026 Uiso 1 1 calc R U . . .
H7B H 0.244730 0.716351 0.841915 0.026 Uiso 1 1 calc R U . . .
C8 C 0.31437(15) 0.80692(16) 0.78911(9) 0.0164(4) Uani 1 1 d . . . . .
C9 C 0.24672(15) 0.89062(15) 0.77704(9) 0.0142(4) Uani 1 1 d . . . . .
C10 C 0.18029(15) 0.92667(15) 0.80866(9) 0.0138(4) Uani 1 1 d . . . . .
C11 C 0.12934(15) 1.01350(15) 0.77814(9) 0.0159(4) Uani 1 1 d . . . . .
H11A H 0.057557 1.001379 0.763860 0.019 Uiso 1 1 calc R U . . .
H11B H 0.137017 1.069670 0.805511 0.019 Uiso 1 1 calc R U . . .
C12 C 0.15253(15) 0.89440(15) 0.86674(9) 0.0159(4) Uani 1 1 d . . . . .
C13 C 0.07337(16) 0.83076(16) 0.86667(10) 0.0191(5) Uani 1 1 d . . . . .
H13 H 0.038089 0.806459 0.829555 0.023 Uiso 1 1 calc R U . . .
C14 C 0.04643(18) 0.80315(17) 0.92096(11) 0.0247(5) Uani 1 1 d . . . . .
H14 H -0.007135 0.759522 0.920880 0.030 Uiso 1 1 calc R U . . .
C15 C 0.09703(19) 0.83869(17) 0.97535(11) 0.0266(5) Uani 1 1 d . . . . .
H15 H 0.078338 0.819395 1.012392 0.032 Uiso 1 1 calc R U . . .
C16 C 0.17528(18) 0.90271(17) 0.97539(10) 0.0245(5) Uani 1 1 d . . . . .
H16 H 0.209873 0.927365 1.012589 0.029 Uiso 1 1 calc R U . . .
C17 C 0.20310(16) 0.93076(16) 0.92153(10) 0.0188(5) Uani 1 1 d . . . . .
H17 H 0.256488 0.974664 0.921820 0.023 Uiso 1 1 calc R U . . .
C18 C 0.25011(15) 0.94719(15) 0.72026(9) 0.0159(4) Uani 1 1 d . . . . .
H18A H 0.318426 0.969863 0.718604 0.019 Uiso 1 1 calc R U . . .
H18B H 0.225247 0.908932 0.683627 0.019 Uiso 1 1 calc R U . . .
C19 C 0.03384(15) 1.03366(15) 0.62863(9) 0.0151(4) Uani 1 1 d . . . . .
C20 C -0.06082(16) 1.04842(16) 0.64164(10) 0.0183(5) Uani 1 1 d . . . . .
H20 H -0.070900 1.091582 0.672749 0.022 Uiso 1 1 calc R U . . .
C21 C -0.14086(17) 0.99913(17) 0.60850(10) 0.0235(5) Uani 1 1 d . . . . .
H21 H -0.205959 1.009256 0.617052 0.028 Uiso 1 1 calc R U . . .
C22 C -0.12724(18) 0.93568(17) 0.56335(10) 0.0256(5) Uani 1 1 d . . . . .
C23 C -0.0314(2) 0.92121(17) 0.55134(10) 0.0265(5) Uani 1 1 d . . . . .
H23 H -0.021270 0.877409 0.520570 0.032 Uiso 1 1 calc R U . . .
C24 C 0.04944(18) 0.96979(16) 0.58365(10) 0.0214(5) Uani 1 1 d . . . . .
H24 H 0.114558 0.959580 0.575162 0.026 Uiso 1 1 calc R U . . .
C25 C -0.2142(2) 0.8807(2) 0.52856(13) 0.0425(8) Uani 1 1 d . . . . .
H25A H -0.215306 0.815834 0.545236 0.064 Uiso 1 1 calc R U . . .
H25B H -0.207172 0.876831 0.485926 0.064 Uiso 1 1 calc R U . . .
H25C H -0.276441 0.913739 0.531951 0.064 Uiso 1 1 calc R U . . .
S2 S 0.63052(4) 0.65664(4) 0.66374(2) 0.01427(14) Uani 1 1 d . . . . .
O4 O 0.87933(12) 0.94838(12) 0.75601(7) 0.0242(4) Uani 1 1 d . . . . .
O5 O 0.59496(11) 0.57126(11) 0.68860(7) 0.0212(3) Uani 1 1 d . . . . .
O6 O 0.70553(11) 0.65072(12) 0.62606(7) 0.0220(4) Uani 1 1 d . . . . .
N2 N 0.67451(12) 0.72475(13) 0.71960(7) 0.0145(4) Uani 1 1 d . . . . .
C26 C 0.97823(16) 1.07197(16) 0.89032(10) 0.0201(5) Uani 1 1 d . . . . .
H26 H 0.991647 1.017028 0.915413 0.024 Uiso 1 1 calc R U . . .
C27 C 1.04809(17) 1.14499(18) 0.89452(11) 0.0257(5) Uani 1 1 d . . . . .
H27 H 1.108947 1.139552 0.922219 0.031 Uiso 1 1 calc R U . . .
C28 C 1.02965(18) 1.22552(17) 0.85868(11) 0.0260(5) Uani 1 1 d . . . . .
H28 H 1.077718 1.275393 0.861454 0.031 Uiso 1 1 calc R U . . .
C29 C 0.9407(2) 1.23313(17) 0.81867(12) 0.0321(6) Uani 1 1 d . . . . .
H29 H 0.927696 1.288382 0.793814 0.039 Uiso 1 1 calc R U . . .
C30 C 0.87044(19) 1.16037(18) 0.81470(11) 0.0287(6) Uani 1 1 d . . . . .
H30 H 0.808977 1.166626 0.787664 0.034 Uiso 1 1 calc R U . . .
C31 C 0.88947(16) 1.07788(16) 0.85023(10) 0.0189(5) Uani 1 1 d . . . . .
C32 C 0.81459(17) 0.99718(17) 0.84385(10) 0.0219(5) Uani 1 1 d . . . . .
H32A H 0.746840 1.024556 0.840569 0.026 Uiso 1 1 calc R U . . .
H32B H 0.827195 0.956947 0.880696 0.026 Uiso 1 1 calc R U . . .
C33 C 0.81875(15) 0.93423(15) 0.78880(9) 0.0154(4) Uani 1 1 d . . . . .
C34 C 0.74621(15) 0.85481(14) 0.77385(9) 0.0126(4) Uani 1 1 d . . . . .
C35 C 0.74800(15) 0.80117(15) 0.71581(9) 0.0142(4) Uani 1 1 d . . . . .
H35A H 0.727233 0.842615 0.680067 0.017 Uiso 1 1 calc R U . . .
H35B H 0.814847 0.774362 0.714435 0.017 Uiso 1 1 calc R U . . .
C36 C 0.67659(14) 0.82099(14) 0.80355(9) 0.0122(4) Uani 1 1 d . . . . .
C37 C 0.62106(15) 0.73855(15) 0.77077(9) 0.0151(4) Uani 1 1 d . . . . .
H37A H 0.625214 0.680678 0.796622 0.018 Uiso 1 1 calc R U . . .
H37B H 0.550174 0.754826 0.756580 0.018 Uiso 1 1 calc R U . . .
C38 C 0.64823(15) 0.85310(14) 0.86152(9) 0.0120(4) Uani 1 1 d . . . . .
C39 C 0.56407(16) 0.91046(15) 0.86030(9) 0.0177(5) Uani 1 1 d . . . . .
H39 H 0.526170 0.930026 0.822741 0.021 Uiso 1 1 calc R U . . .
C40 C 0.53582(18) 0.93891(17) 0.91422(10) 0.0231(5) Uani 1 1 d . . . . .
H40 H 0.478667 0.978232 0.913399 0.028 Uiso 1 1 calc R U . . .
C41 C 0.59061(18) 0.91022(16) 0.96922(10) 0.0226(5) Uani 1 1 d . . . . .
H41 H 0.570940 0.929709 1.005949 0.027 Uiso 1 1 calc R U . . .
C42 C 0.67409(16) 0.85306(15) 0.97042(9) 0.0184(5) Uani 1 1 d . . . . .
H42 H 0.711832 0.833656 1.008062 0.022 Uiso 1 1 calc R U . . .
C43 C 0.70281(15) 0.82406(15) 0.91693(9) 0.0155(4) Uani 1 1 d . . . . .
H43 H 0.759737 0.784353 0.918005 0.019 Uiso 1 1 calc R U . . .
C44 C 0.52570(15) 0.71428(15) 0.62128(9) 0.0144(4) Uani 1 1 d . . . . .
C45 C 0.43129(16) 0.69739(17) 0.63439(10) 0.0211(5) Uani 1 1 d . . . . .
H45 H 0.422351 0.654780 0.666017 0.025 Uiso 1 1 calc R U . . .
C46 C 0.35014(18) 0.74376(18) 0.60054(11) 0.0268(5) Uani 1 1 d . . . . .
H46 H 0.285318 0.732243 0.609152 0.032 Uiso 1 1 calc R U . . .
C47 C 0.36192(18) 0.80649(17) 0.55447(10) 0.0257(5) Uani 1 1 d . . . . .
C48 C 0.53919(17) 0.77723(17) 0.57547(10) 0.0218(5) Uani 1 1 d . . . . .
H48 H 0.603998 0.788373 0.566726 0.026 Uiso 1 1 calc R U . . .
C49 C 0.45766(19) 0.82360(17) 0.54265(10) 0.0262(5) Uani 1 1 d . . . . .
H49 H 0.466910 0.867537 0.511766 0.031 Uiso 1 1 calc R U . . .
C50 C 0.2743(2) 0.8586(2) 0.51821(14) 0.0448(8) Uani 1 1 d . . . . .
H50A H 0.212327 0.827132 0.523853 0.067 Uiso 1 1 calc R U . . .
H50B H 0.279898 0.857308 0.475291 0.067 Uiso 1 1 calc R U . . .
H50C H 0.273991 0.925322 0.531958 0.067 Uiso 1 1 calc R U . . .


_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 1.4371(16) . ?
S1 O3 1.4330(16) . ?
S1 N1 1.6092(18) . ?
S1 C19 1.767(2) . ?
O1 C8 1.215(3) . ?
N1 C11 1.479(3) . ?
N1 C18 1.473(3) . ?
C1 C2 1.390(3) . ?
C1 C6 1.391(3) . ?
C1 C7 1.511(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(3) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.526(3) . ?
C8 C9 1.483(3) . ?
C9 C10 1.341(3) . ?
C9 C18 1.507(3) . ?
C10 C11 1.501(3) . ?
C10 C12 1.489(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.397(3) . ?
C12 C17 1.398(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(3) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.386(3) . ?
C19 C24 1.390(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(4) . ?
C22 C23 1.393(4) . ?
C22 C25 1.511(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(3) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
S2 O5 1.4343(16) . ?
S2 O6 1.4375(16) . ?
S2 N2 1.6049(17) . ?
S2 C44 1.768(2) . ?
O4 C33 1.213(3) . ?
N2 C35 1.475(3) . ?
N2 C37 1.476(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(3) . ?
C26 C31 1.380(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.398(3) . ?
C31 C32 1.509(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.525(3) . ?
C33 C34 1.484(3) . ?
C34 C35 1.507(3) . ?
C34 C36 1.336(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.498(3) . ?
C36 C38 1.489(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.395(3) . ?
C38 C43 1.395(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.390(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.388(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.386(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.386(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.388(3) . ?
C44 C48 1.389(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.389(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.385(4) . ?
C47 C49 1.396(4) . ?
C47 C50 1.510(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.383(3) . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 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
O2 S1 N1 106.68(9) . . ?
O2 S1 C19 107.37(10) . . ?
O3 S1 O2 120.31(10) . . ?
O3 S1 N1 107.17(9) . . ?
O3 S1 C19 106.95(10) . . ?
N1 S1 C19 107.83(10) . . ?
C11 N1 S1 120.56(14) . . ?
C18 N1 S1 122.09(14) . . ?
C18 N1 C11 112.00(16) . . ?
C2 C1 C6 118.5(2) . . ?
C2 C1 C7 120.5(2) . . ?
C6 C1 C7 121.0(2) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.5(2) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.3(2) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 120.9(2) . . ?
C5 C6 H6 119.5 . . ?
C1 C7 H7A 109.0 . . ?
C1 C7 H7B 109.0 . . ?
C1 C7 C8 112.99(18) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
O1 C8 C7 121.30(19) . . ?
O1 C8 C9 118.41(19) . . ?
C9 C8 C7 120.28(18) . . ?
C8 C9 C18 117.25(18) . . ?
C10 C9 C8 130.80(19) . . ?
C10 C9 C18 111.96(18) . . ?
C9 C10 C11 111.21(18) . . ?
C9 C10 C12 130.34(19) . . ?
C12 C10 C11 118.44(18) . . ?
N1 C11 C10 102.27(16) . . ?
N1 C11 H11A 111.3 . . ?
N1 C11 H11B 111.3 . . ?
C10 C11 H11A 111.3 . . ?
C10 C11 H11B 111.3 . . ?
H11A C11 H11B 109.2 . . ?
C13 C12 C10 120.25(19) . . ?
C13 C12 C17 119.7(2) . . ?
C17 C12 C10 120.03(19) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(2) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(2) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.7(2) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(2) . . ?
C17 C16 H16 119.8 . . ?
C12 C17 H17 120.0 . . ?
C16 C17 C12 119.9(2) . . ?
C16 C17 H17 120.0 . . ?
N1 C18 C9 101.75(16) . . ?
N1 C18 H18A 111.4 . . ?
N1 C18 H18B 111.4 . . ?
C9 C18 H18A 111.4 . . ?
C9 C18 H18B 111.4 . . ?
H18A C18 H18B 109.3 . . ?
C20 C19 S1 119.70(16) . . ?
C20 C19 C24 120.8(2) . . ?
C24 C19 S1 119.45(17) . . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 119.1(2) . . ?
C21 C20 H20 120.5 . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.1(2) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 C23 118.9(2) . . ?
C21 C22 C25 120.8(2) . . ?
C23 C22 C25 120.3(2) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.0(2) . . ?
C24 C23 H23 119.5 . . ?
C19 C24 H24 120.5 . . ?
C23 C24 C19 119.1(2) . . ?
C23 C24 H24 120.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O5 S2 O6 120.25(10) . . ?
O5 S2 N2 107.02(9) . . ?
O5 S2 C44 106.95(10) . . ?
O6 S2 N2 106.65(9) . . ?
O6 S2 C44 107.39(9) . . ?
N2 S2 C44 108.11(9) . . ?
C35 N2 S2 123.25(13) . . ?
C35 N2 C37 112.46(16) . . ?
C37 N2 S2 121.20(14) . . ?
C27 C26 H26 119.5 . . ?
C31 C26 H26 119.5 . . ?
C31 C26 C27 121.0(2) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.3(2) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.5(2) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.2(2) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.4(2) . . ?
C31 C30 H30 119.8 . . ?
C26 C31 C30 118.5(2) . . ?
C26 C31 C32 121.3(2) . . ?
C30 C31 C32 120.2(2) . . ?
C31 C32 H32A 109.0 . . ?
C31 C32 H32B 109.0 . . ?
C31 C32 C33 112.77(18) . . ?
H32A C32 H32B 107.8 . . ?
C33 C32 H32A 109.0 . . ?
C33 C32 H32B 109.0 . . ?
O4 C33 C32 121.50(19) . . ?
O4 C33 C34 118.72(19) . . ?
C34 C33 C32 119.77(18) . . ?
C33 C34 C35 117.17(18) . . ?
C36 C34 C33 130.76(19) . . ?
C36 C34 C35 112.06(18) . . ?
N2 C35 C34 101.31(16) . . ?
N2 C35 H35A 111.5 . . ?
N2 C35 H35B 111.5 . . ?
C34 C35 H35A 111.5 . . ?
C34 C35 H35B 111.5 . . ?
H35A C35 H35B 109.3 . . ?
C34 C36 C37 111.55(18) . . ?
C34 C36 C38 130.09(19) . . ?
C38 C36 C37 118.36(17) . . ?
N2 C37 C36 101.98(16) . . ?
N2 C37 H37A 111.4 . . ?
N2 C37 H37B 111.4 . . ?
C36 C37 H37A 111.4 . . ?
C36 C37 H37B 111.4 . . ?
H37A C37 H37B 109.2 . . ?
C39 C38 C36 119.45(18) . . ?
C39 C38 C43 119.61(18) . . ?
C43 C38 C36 120.91(18) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.80(19) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.4(2) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.8(2) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.3(2) . . ?
C43 C42 H42 119.9 . . ?
C38 C43 H43 119.9 . . ?
C42 C43 C38 120.10(19) . . ?
C42 C43 H43 119.9 . . ?
C45 C44 S2 120.03(17) . . ?
C48 C44 S2 119.28(16) . . ?
C48 C44 C45 120.7(2) . . ?
C44 C45 H45 120.5 . . ?
C44 C45 C46 119.0(2) . . ?
C46 C45 H45 120.5 . . ?
C45 C46 H46 119.4 . . ?
C47 C46 C45 121.3(2) . . ?
C47 C46 H46 119.4 . . ?
C46 C47 C49 118.8(2) . . ?
C46 C47 C50 121.6(2) . . ?
C49 C47 C50 119.5(2) . . ?
C44 C48 H48 120.2 . . ?
C49 C48 C44 119.6(2) . . ?
C49 C48 H48 120.2 . . ?
C47 C49 H49 119.7 . . ?
C48 C49 C47 120.7(2) . . ?
C48 C49 H49 119.7 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

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 N1 C11 C10 163.48(14) . . . . ?
S1 N1 C18 C9 -163.19(14) . . . . ?
S1 C19 C20 C21 -179.44(16) . . . . ?
S1 C19 C24 C23 179.22(16) . . . . ?
O1 C8 C9 C10 -178.9(2) . . . . ?
O1 C8 C9 C18 1.2(3) . . . . ?
O2 S1 N1 C11 173.10(16) . . . . ?
O2 S1 N1 C18 -34.80(19) . . . . ?
O2 S1 C19 C20 -153.76(17) . . . . ?
O2 S1 C19 C24 27.53(19) . . . . ?
O3 S1 N1 C11 43.01(18) . . . . ?
O3 S1 N1 C18 -164.90(16) . . . . ?
O3 S1 C19 C20 -23.36(19) . . . . ?
O3 S1 C19 C24 157.93(17) . . . . ?
N1 S1 C19 C20 91.62(18) . . . . ?
N1 S1 C19 C24 -87.09(18) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C1 C7 C8 O1 2.2(3) . . . . ?
C1 C7 C8 C9 -179.02(19) . . . . ?
C2 C1 C6 C5 -0.6(3) . . . . ?
C2 C1 C7 C8 98.0(2) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
C4 C5 C6 C1 0.7(4) . . . . ?
C6 C1 C2 C3 0.3(3) . . . . ?
C6 C1 C7 C8 -80.5(3) . . . . ?
C7 C1 C2 C3 -178.3(2) . . . . ?
C7 C1 C6 C5 178.0(2) . . . . ?
C7 C8 C9 C10 2.3(3) . . . . ?
C7 C8 C9 C18 -177.59(19) . . . . ?
C8 C9 C10 C11 179.7(2) . . . . ?
C8 C9 C10 C12 0.1(4) . . . . ?
C8 C9 C18 N1 -174.40(17) . . . . ?
C9 C10 C11 N1 -5.0(2) . . . . ?
C9 C10 C12 C13 -92.3(3) . . . . ?
C9 C10 C12 C17 90.2(3) . . . . ?
C10 C9 C18 N1 5.6(2) . . . . ?
C10 C12 C13 C14 -178.3(2) . . . . ?
C10 C12 C17 C16 178.2(2) . . . . ?
C11 N1 C18 C9 -9.0(2) . . . . ?
C11 C10 C12 C13 88.2(2) . . . . ?
C11 C10 C12 C17 -89.2(2) . . . . ?
C12 C10 C11 N1 174.58(17) . . . . ?
C12 C13 C14 C15 0.4(3) . . . . ?
C13 C12 C17 C16 0.7(3) . . . . ?
C13 C14 C15 C16 0.1(4) . . . . ?
C14 C15 C16 C17 -0.3(4) . . . . ?
C15 C16 C17 C12 -0.2(4) . . . . ?
C17 C12 C13 C14 -0.9(3) . . . . ?
C18 N1 C11 C10 8.8(2) . . . . ?
C18 C9 C10 C11 -0.4(2) . . . . ?
C18 C9 C10 C12 -179.9(2) . . . . ?
C19 S1 N1 C11 -71.82(18) . . . . ?
C19 S1 N1 C18 80.28(18) . . . . ?
C19 C20 C21 C22 0.4(3) . . . . ?
C20 C19 C24 C23 0.5(3) . . . . ?
C20 C21 C22 C23 0.2(3) . . . . ?
C20 C21 C22 C25 178.5(2) . . . . ?
C21 C22 C23 C24 -0.4(3) . . . . ?
C22 C23 C24 C19 0.1(3) . . . . ?
C24 C19 C20 C21 -0.7(3) . . . . ?
C25 C22 C23 C24 -178.8(2) . . . . ?
S2 N2 C35 C34 168.23(14) . . . . ?
S2 N2 C37 C36 -168.41(14) . . . . ?
S2 C44 C45 C46 179.77(17) . . . . ?
S2 C44 C48 C49 -179.08(17) . . . . ?
O4 C33 C34 C35 -4.4(3) . . . . ?
O4 C33 C34 C36 175.9(2) . . . . ?
O5 S2 N2 C35 157.74(16) . . . . ?
O5 S2 N2 C37 -43.65(18) . . . . ?
O5 S2 C44 C45 24.0(2) . . . . ?
O5 S2 C44 C48 -156.88(17) . . . . ?
O6 S2 N2 C35 27.85(19) . . . . ?
O6 S2 N2 C37 -173.55(16) . . . . ?
O6 S2 C44 C45 154.30(17) . . . . ?
O6 S2 C44 C48 -26.54(19) . . . . ?
N2 S2 C44 C45 -90.97(18) . . . . ?
N2 S2 C44 C48 88.18(18) . . . . ?
C26 C27 C28 C29 0.3(3) . . . . ?
C26 C31 C32 C33 -100.4(2) . . . . ?
C27 C26 C31 C30 -1.4(3) . . . . ?
C27 C26 C31 C32 177.8(2) . . . . ?
C27 C28 C29 C30 0.1(4) . . . . ?
C28 C29 C30 C31 -1.2(4) . . . . ?
C29 C30 C31 C26 1.8(4) . . . . ?
C29 C30 C31 C32 -177.4(2) . . . . ?
C30 C31 C32 C33 78.8(3) . . . . ?
C31 C26 C27 C28 0.3(3) . . . . ?
C31 C32 C33 O4 2.3(3) . . . . ?
C31 C32 C33 C34 -176.55(19) . . . . ?
C32 C33 C34 C35 174.46(18) . . . . ?
C32 C33 C34 C36 -5.3(3) . . . . ?
C33 C34 C35 N2 175.03(17) . . . . ?
C33 C34 C36 C37 -179.6(2) . . . . ?
C33 C34 C36 C38 0.8(4) . . . . ?
C34 C36 C37 N2 4.2(2) . . . . ?
C34 C36 C38 C39 100.7(3) . . . . ?
C34 C36 C38 C43 -81.4(3) . . . . ?
C35 N2 C37 C36 -7.7(2) . . . . ?
C35 C34 C36 C37 0.6(2) . . . . ?
C35 C34 C36 C38 -179.00(19) . . . . ?
C36 C34 C35 N2 -5.2(2) . . . . ?
C36 C38 C39 C40 178.5(2) . . . . ?
C36 C38 C43 C42 -178.68(19) . . . . ?
C37 N2 C35 C34 8.0(2) . . . . ?
C37 C36 C38 C39 -78.9(2) . . . . ?
C37 C36 C38 C43 99.0(2) . . . . ?
C38 C36 C37 N2 -176.12(16) . . . . ?
C38 C39 C40 C41 -0.3(4) . . . . ?
C39 C38 C43 C42 -0.7(3) . . . . ?
C39 C40 C41 C42 0.1(4) . . . . ?
C40 C41 C42 C43 -0.3(3) . . . . ?
C41 C42 C43 C38 0.6(3) . . . . ?
C43 C38 C39 C40 0.6(3) . . . . ?
C44 S2 N2 C35 -87.37(18) . . . . ?
C44 S2 N2 C37 71.23(18) . . . . ?
C44 C45 C46 C47 -0.3(3) . . . . ?
C44 C48 C49 C47 -1.1(3) . . . . ?
C45 C44 C48 C49 0.1(3) . . . . ?
C45 C46 C47 C49 -0.7(3) . . . . ?
C45 C46 C47 C50 -178.8(2) . . . . ?
C46 C47 C49 C48 1.4(3) . . . . ?
C48 C44 C45 C46 0.6(3) . . . . ?
C50 C47 C49 C48 179.6(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
