# 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_hy
_database_code_depnum_ccdc_archive 'CCDC 2241825'
loop_
_audit_author_name
_audit_author_address
zxf
;zhengzhou university
China
;
_audit_update_record             
;
2023-02-14 deposited with the CCDC.	2023-06-08 downloaded from the CCDC.
;
_audit_creation_date             2022-08-14
_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         'C28 H24 N2 O4 S'
_chemical_formula_sum            'C28 H24 N2 O4 S'
_chemical_formula_weight         484.55
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     ' '
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                   8.7020(3)
_cell_length_b                   10.7451(4)
_cell_length_c                   25.9020(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2421.94(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4827
_cell_measurement_temperature    199.99(10)
_cell_measurement_theta_max      73.0580
_cell_measurement_theta_min      3.4900
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.956
_exptl_absorpt_coefficient_mu    1.497
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0895
_diffrn_reflns_av_unetI/netI     0.0984
_diffrn_reflns_Laue_measured_fraction_full 0.943
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            7568
_diffrn_reflns_point_group_measured_fraction_full 0.886
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         64.990
_diffrn_reflns_theta_min         3.413
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      199.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -6.00  86.00   0.50    0.50    --    0.00  38.00  60.00  184
  2  ω     49.00  83.00   0.50    0.50    --    0.00  57.00 -60.00   68
  3  ω     10.00  62.00   0.50    0.50    --   98.80 -45.00 150.00  104
  4  ω     61.00  97.00   0.50    0.50    --   98.80  82.00-180.00   72
  5  ω      9.00  41.00   0.50    0.50    --   98.80 -61.00   0.00   64
  6  ω     55.00 122.00   0.50    0.50    --   98.80 -61.00   0.00  134
  7  ω     71.00 115.00   0.50    0.50    --   98.80 -45.00 150.00   88
  8  ω    107.00 176.00   0.50    0.50    --   98.80  82.00-180.00  138
  9  ω    136.00 182.00   0.50    0.50    --   98.80  61.00 120.00   92
 10  ω     73.00 119.00   0.50    0.50    --   98.80  61.00 120.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1234550000
_diffrn_orient_matrix_UB_12      -0.1018795000
_diffrn_orient_matrix_UB_13      0.0054482000
_diffrn_orient_matrix_UB_21      -0.0416042000
_diffrn_orient_matrix_UB_22      0.0153137000
_diffrn_orient_matrix_UB_23      -0.0574708000
_diffrn_orient_matrix_UB_31      0.1198652000
_diffrn_orient_matrix_UB_32      -0.0997479000
_diffrn_orient_matrix_UB_33      -0.0142764000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.638
_reflns_Friedel_fraction_full    0.809
_reflns_Friedel_fraction_max     0.865
_reflns_number_gt                3432
_reflns_number_total             3888
_reflns_odcompleteness_completeness 99.92
_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 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_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         0.371
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         3888
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0589
_refine_ls_restrained_S_all      1.159
_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)+(0.1075P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1715
_refine_ls_wR_factor_ref         0.1748
_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), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C11(H11), C13(H13), C16(H16),
 C17(H17), C19(H19), C20(H20), C21(H21), C26(H26), C27(H27)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C28(H28A,H28B,H28C)
;
_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 0.93020(14) 0.29616(11) 0.30251(4) 0.0296(3) Uani 1 1 d . . . . .
O1 O 0.5346(4) 0.4658(3) 0.45755(15) 0.0388(9) Uani 1 1 d . . . . .
O2 O 0.6322(4) 0.2730(3) 0.46193(13) 0.0402(9) Uani 1 1 d . . . . .
O3 O 1.0406(4) 0.3882(3) 0.28867(13) 0.0375(9) Uani 1 1 d . . . . .
O4 O 0.8297(4) 0.2520(4) 0.26286(12) 0.0418(9) Uani 1 1 d . . . . .
N1 N 0.8196(5) 0.3474(4) 0.35037(14) 0.0280(9) Uani 1 1 d . . . . .
N2 N 0.8138(7) 0.5993(4) 0.32977(18) 0.0457(13) Uani 1 1 d . . . . .
C1 C 0.1930(7) 0.5762(6) 0.4477(3) 0.0492(15) Uani 1 1 d . . . . .
H1 H 0.1955 0.5452 0.4142 0.059 Uiso 1 1 calc R . . . .
C2 C 0.0981(8) 0.6762(6) 0.4596(3) 0.0646(19) Uani 1 1 d . . . . .
H2 H 0.0350 0.7104 0.4343 0.078 Uiso 1 1 calc R . . . .
C3 C 0.0977(8) 0.7241(6) 0.5082(4) 0.067(2) Uani 1 1 d . . . . .
H3 H 0.0346 0.7915 0.5158 0.081 Uiso 1 1 calc R . . . .
C4 C 0.1883(9) 0.6747(7) 0.5456(3) 0.069(2) Uani 1 1 d . . . . .
H4 H 0.1889 0.7094 0.5785 0.083 Uiso 1 1 calc R . . . .
C5 C 0.2813(8) 0.5707(7) 0.5346(3) 0.0560(17) Uani 1 1 d . . . . .
H5 H 0.3409 0.5347 0.5604 0.067 Uiso 1 1 calc R . . . .
C6 C 0.2831(6) 0.5229(5) 0.4852(2) 0.0377(13) Uani 1 1 d . . . . .
C7 C 0.3844(7) 0.4155(5) 0.4716(3) 0.0495(16) Uani 1 1 d . . . . .
H7A H 0.3941 0.3595 0.5008 0.059 Uiso 1 1 calc R . . . .
H7B H 0.3412 0.3695 0.4428 0.059 Uiso 1 1 calc R . . . .
C8 C 0.6465(6) 0.3819(5) 0.45301(17) 0.0302(11) Uani 1 1 d . . . . .
C9 C 0.7981(6) 0.4421(5) 0.43686(18) 0.0307(11) Uani 1 1 d . . . . .
H9A H 0.7776 0.5220 0.4208 0.037 Uiso 1 1 calc R . . . .
H9B H 0.8610 0.4566 0.4672 0.037 Uiso 1 1 calc R . . . .
C10 C 0.8827(6) 0.3612(4) 0.40009(17) 0.0264(10) Uani 1 1 d . . . . .
C11 C 1.0055(5) 0.2935(5) 0.41485(17) 0.0289(10) Uani 1 1 d . . . . .
H11 H 1.0512 0.3121 0.4464 0.035 Uiso 1 1 calc R . . . .
C12 C 1.0699(6) 0.1939(4) 0.38449(17) 0.0272(10) Uani 1 1 d . . . . .
C13 C 1.1705(6) 0.1057(5) 0.40580(19) 0.0336(11) Uani 1 1 d . . . . .
H13 H 1.2051 0.1167 0.4395 0.040 Uiso 1 1 calc R . . . .
C14 C 1.2197(6) 0.0031(5) 0.3783(2) 0.0374(13) Uani 1 1 d . . . . .
C15 C 1.3332(7) -0.0863(5) 0.4018(2) 0.0540(17) Uani 1 1 d . . . . .
H15A H 1.4358 -0.0589 0.3944 0.081 Uiso 1 1 calc GR . . . .
H15B H 1.3176 -0.1678 0.3875 0.081 Uiso 1 1 calc GR . . . .
H15C H 1.3184 -0.0893 0.4385 0.081 Uiso 1 1 calc GR . . . .
C16 C 1.1664(7) -0.0147(5) 0.3281(2) 0.0409(13) Uani 1 1 d . . . . .
H16 H 1.1960 -0.0853 0.3099 0.049 Uiso 1 1 calc R . . . .
C17 C 1.0700(7) 0.0711(5) 0.3051(2) 0.0365(12) Uani 1 1 d . . . . .
H17 H 1.0352 0.0594 0.2715 0.044 Uiso 1 1 calc R . . . .
C18 C 1.0265(5) 0.1753(4) 0.33329(19) 0.0280(11) Uani 1 1 d . . . . .
C19 C 0.8103(11) 0.7188(6) 0.3181(2) 0.064(2) Uani 1 1 d . . . . .
H19 H 0.9017 0.7632 0.3207 0.077 Uiso 1 1 calc R . . . .
C20 C 0.6791(13) 0.7839(7) 0.3021(3) 0.079(3) Uani 1 1 d . . . . .
H20 H 0.6850 0.8681 0.2940 0.095 Uiso 1 1 calc R . . . .
C21 C 0.5448(13) 0.7229(8) 0.2986(2) 0.074(3) Uani 1 1 d . . . . .
H21 H 0.4564 0.7649 0.2884 0.089 Uiso 1 1 calc R . . . .
C22 C 0.5384(9) 0.5939(7) 0.3105(2) 0.0554(19) Uani 1 1 d . . . . .
C23 C 0.6786(7) 0.5369(5) 0.32523(18) 0.0391(13) Uani 1 1 d . . . . .
C24 C 0.6776(6) 0.4055(5) 0.33612(17) 0.0313(11) Uani 1 1 d . . . . .
C25 C 0.5457(7) 0.3363(6) 0.3325(2) 0.0444(14) Uani 1 1 d . . . . .
C26 C 0.4071(7) 0.3983(9) 0.3188(2) 0.060(2) Uani 1 1 d . . . . .
H26 H 0.3161 0.3531 0.3171 0.073 Uiso 1 1 calc R . . . .
C27 C 0.4046(9) 0.5219(9) 0.3081(2) 0.068(2) Uani 1 1 d . . . . .
H27 H 0.3123 0.5594 0.2990 0.082 Uiso 1 1 calc R . . . .
C28 C 0.5436(8) 0.1990(7) 0.3426(2) 0.0578(18) Uani 1 1 d . . . . .
H28A H 0.6125 0.1580 0.3192 0.087 Uiso 1 1 calc GR . . . .
H28B H 0.4414 0.1676 0.3376 0.087 Uiso 1 1 calc GR . . . .
H28C H 0.5756 0.1833 0.3775 0.087 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 1.425(4) . ?
S1 O4 1.430(4) . ?
S1 N1 1.663(4) . ?
S1 C18 1.739(5) . ?
O1 C7 1.460(7) . ?
O1 C8 1.332(6) . ?
O2 C8 1.200(6) . ?
N1 C10 1.408(6) . ?
N1 C24 1.433(6) . ?
N2 C19 1.320(8) . ?
N2 C23 1.359(8) . ?
C1 H1 0.9300 . ?
C1 C2 1.390(9) . ?
C1 C6 1.372(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.360(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.359(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.409(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.380(9) . ?
C6 C7 1.495(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.528(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.485(7) . ?
C10 C11 1.348(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.442(6) . ?
C12 C13 1.403(7) . ?
C12 C18 1.393(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.380(7) . ?
C14 C15 1.507(7) . ?
C14 C16 1.393(8) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16 0.9300 . ?
C16 C17 1.382(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.389(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.401(12) . ?
C20 H20 0.9300 . ?
C20 C21 1.343(12) . ?
C21 H21 0.9300 . ?
C21 C22 1.422(12) . ?
C22 C23 1.417(9) . ?
C22 C27 1.399(12) . ?
C23 C24 1.440(8) . ?
C24 C25 1.371(8) . ?
C25 C26 1.423(9) . ?
C25 C28 1.499(9) . ?
C26 H26 0.9300 . ?
C26 C27 1.356(12) . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?

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 117.5(2) . . ?
O3 S1 N1 110.4(2) . . ?
O3 S1 C18 108.0(2) . . ?
O4 S1 N1 106.9(2) . . ?
O4 S1 C18 112.1(2) . . ?
N1 S1 C18 100.6(2) . . ?
C8 O1 C7 115.2(4) . . ?
C10 N1 S1 119.4(3) . . ?
C10 N1 C24 121.8(4) . . ?
C24 N1 S1 116.8(3) . . ?
C19 N2 C23 116.1(7) . . ?
C2 C1 H1 119.8 . . ?
C6 C1 H1 119.8 . . ?
C6 C1 C2 120.4(6) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 119.9(7) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(7) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.9(7) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.4(7) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C5 119.6(6) . . ?
C1 C6 C7 119.5(5) . . ?
C5 C6 C7 120.9(6) . . ?
O1 C7 C6 107.5(4) . . ?
O1 C7 H7A 110.2 . . ?
O1 C7 H7B 110.2 . . ?
C6 C7 H7A 110.2 . . ?
C6 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
O1 C8 C9 111.6(4) . . ?
O2 C8 O1 124.6(5) . . ?
O2 C8 C9 123.7(5) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 C8 110.8(4) . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
N1 C10 C9 117.0(4) . . ?
C11 C10 N1 120.8(4) . . ?
C11 C10 C9 121.8(4) . . ?
C10 C11 H11 118.2 . . ?
C10 C11 C12 123.6(4) . . ?
C12 C11 H11 118.2 . . ?
C13 C12 C11 122.0(4) . . ?
C18 C12 C11 121.4(4) . . ?
C18 C12 C13 116.5(4) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 C12 122.0(5) . . ?
C14 C13 H13 119.0 . . ?
C13 C14 C15 120.3(5) . . ?
C13 C14 C16 119.2(5) . . ?
C16 C14 C15 120.5(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16 119.5 . . ?
C17 C16 C14 120.9(5) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 120.8 . . ?
C16 C17 C18 118.4(5) . . ?
C18 C17 H17 120.8 . . ?
C12 C18 S1 117.4(4) . . ?
C17 C18 S1 119.5(4) . . ?
C17 C18 C12 122.8(5) . . ?
N2 C19 H19 117.5 . . ?
N2 C19 C20 124.9(9) . . ?
C20 C19 H19 117.5 . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 119.0(7) . . ?
C21 C20 H20 120.5 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.7(8) . . ?
C22 C21 H21 120.2 . . ?
C23 C22 C21 116.5(8) . . ?
C27 C22 C21 124.2(8) . . ?
C27 C22 C23 119.3(6) . . ?
N2 C23 C22 123.7(6) . . ?
N2 C23 C24 118.1(5) . . ?
C22 C23 C24 118.1(6) . . ?
N1 C24 C23 118.2(5) . . ?
C25 C24 N1 120.2(5) . . ?
C25 C24 C23 121.6(5) . . ?
C24 C25 C26 118.2(6) . . ?
C24 C25 C28 122.2(6) . . ?
C26 C25 C28 119.6(6) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.5(7) . . ?
C27 C26 H26 119.2 . . ?
C22 C27 H27 119.4 . . ?
C26 C27 C22 121.3(7) . . ?
C26 C27 H27 119.4 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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 161.4(3) . . . . ?
S1 N1 C10 C11 -25.2(6) . . . . ?
S1 N1 C24 C23 -87.2(5) . . . . ?
S1 N1 C24 C25 92.0(5) . . . . ?
O1 C8 C9 C10 -142.0(4) . . . . ?
O2 C8 C9 C10 40.1(6) . . . . ?
O3 S1 N1 C10 -70.2(4) . . . . ?
O3 S1 N1 C24 93.9(4) . . . . ?
O3 S1 C18 C12 77.3(4) . . . . ?
O3 S1 C18 C17 -96.3(4) . . . . ?
O4 S1 N1 C10 160.9(4) . . . . ?
O4 S1 N1 C24 -35.0(4) . . . . ?
O4 S1 C18 C12 -151.7(4) . . . . ?
O4 S1 C18 C17 34.7(5) . . . . ?
N1 S1 C18 C12 -38.3(4) . . . . ?
N1 S1 C18 C17 148.0(4) . . . . ?
N1 C10 C11 C12 -7.5(7) . . . . ?
N1 C24 C25 C26 179.3(5) . . . . ?
N1 C24 C25 C28 -0.5(8) . . . . ?
N2 C19 C20 C21 0.9(11) . . . . ?
N2 C23 C24 N1 -1.0(7) . . . . ?
N2 C23 C24 C25 179.9(5) . . . . ?
C1 C2 C3 C4 -0.5(11) . . . . ?
C1 C6 C7 O1 92.3(6) . . . . ?
C2 C1 C6 C5 -1.3(9) . . . . ?
C2 C1 C6 C7 -179.9(5) . . . . ?
C2 C3 C4 C5 -1.6(11) . . . . ?
C3 C4 C5 C6 2.2(10) . . . . ?
C4 C5 C6 C1 -0.8(9) . . . . ?
C4 C5 C6 C7 177.9(5) . . . . ?
C5 C6 C7 O1 -86.4(7) . . . . ?
C6 C1 C2 C3 1.9(10) . . . . ?
C7 O1 C8 O2 -3.7(7) . . . . ?
C7 O1 C8 C9 178.4(5) . . . . ?
C8 O1 C7 C6 168.8(5) . . . . ?
C8 C9 C10 N1 69.4(5) . . . . ?
C8 C9 C10 C11 -103.9(5) . . . . ?
C9 C10 C11 C12 165.7(4) . . . . ?
C10 N1 C24 C23 76.5(6) . . . . ?
C10 N1 C24 C25 -104.3(5) . . . . ?
C10 C11 C12 C13 -163.5(5) . . . . ?
C10 C11 C12 C18 11.9(7) . . . . ?
C11 C12 C13 C14 173.2(5) . . . . ?
C11 C12 C18 S1 15.4(6) . . . . ?
C11 C12 C18 C17 -171.2(5) . . . . ?
C12 C13 C14 C15 177.3(5) . . . . ?
C12 C13 C14 C16 -0.9(8) . . . . ?
C13 C12 C18 S1 -169.0(4) . . . . ?
C13 C12 C18 C17 4.4(7) . . . . ?
C13 C14 C16 C17 2.5(8) . . . . ?
C14 C16 C17 C18 -0.5(8) . . . . ?
C15 C14 C16 C17 -175.8(5) . . . . ?
C16 C17 C18 S1 170.2(4) . . . . ?
C16 C17 C18 C12 -3.1(8) . . . . ?
C18 S1 N1 C10 43.7(4) . . . . ?
C18 S1 N1 C24 -152.2(4) . . . . ?
C18 C12 C13 C14 -2.4(7) . . . . ?
C19 N2 C23 C22 -2.0(8) . . . . ?
C19 N2 C23 C24 178.3(5) . . . . ?
C19 C20 C21 C22 -0.7(11) . . . . ?
C20 C21 C22 C23 -0.6(9) . . . . ?
C20 C21 C22 C27 -180.0(6) . . . . ?
C21 C22 C23 N2 2.1(8) . . . . ?
C21 C22 C23 C24 -178.2(5) . . . . ?
C21 C22 C27 C26 178.3(6) . . . . ?
C22 C23 C24 N1 179.3(4) . . . . ?
C22 C23 C24 C25 0.1(7) . . . . ?
C23 N2 C19 C20 0.5(9) . . . . ?
C23 C22 C27 C26 -1.0(9) . . . . ?
C23 C24 C25 C26 -1.6(8) . . . . ?
C23 C24 C25 C28 178.7(5) . . . . ?
C24 N1 C10 C9 -1.9(6) . . . . ?
C24 N1 C10 C11 171.5(4) . . . . ?
C24 C25 C26 C27 1.8(9) . . . . ?
C25 C26 C27 C22 -0.5(10) . . . . ?
C27 C22 C23 N2 -178.6(5) . . . . ?
C27 C22 C23 C24 1.2(8) . . . . ?
C28 C25 C26 C27 -178.4(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 3.569
_oxdiff_exptl_absorpt_empirical_full_min 0.407
####################################################################### 
# 
# 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_awjl_b
_database_code_depnum_ccdc_archive 'CCDC 2248260'
loop_
_audit_author_name
_audit_author_address
wjl
;zhengzhou university
China
;
_audit_update_record             
;
2023-03-13 deposited with the CCDC.	2023-06-08 downloaded from the CCDC.
;
_audit_creation_date             2022-08-30
_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         'C31 H24 N2 O2 S'
_chemical_formula_sum            'C31 H25 N2 O2 S'
_chemical_formula_weight         489.59
_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 0.0033 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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   8.348(5)
_cell_length_b                   9.154(5)
_cell_length_c                   16.683(9)
_cell_angle_alpha                98.03(2)
_cell_angle_beta                 92.58(2)
_cell_angle_gamma                90.20(2)
_cell_volume                     1260.9(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7524
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6291
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1264 before and 0.0645 after correction.
The Ratio of minimum to maximum transmission is 0.8437.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colour
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             514
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.865
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39197
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.828
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.026
_diffrn_reflns_theta_min         2.787
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.913
_reflns_Friedel_fraction_full    0.935
_reflns_Friedel_fraction_max     0.790
_reflns_number_gt                8118
_reflns_number_total             11140
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 
;
 Flack x determined using 3137 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         11140
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0495
_refine_ls_restrained_S_all      1.043
_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)+(0.0613P)²+0.1229P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1304
_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:
 C52(H52), C7(H7), C11(H11), C41(H41), C51(H51), C19(H19), C48(H48), C13(H13),
 C34(H34), C10(H10), C21(H21), C20(H20), C35(H35), C38(H38), C3(H3), C43(H43),
 C4(H4), C12(H12), C27(H27), C42(H42), C45(H45), C57(H57), C26(H26), C50(H50),
 C49(H49), C18(H18), C14(H14), C60(H60), C17(H17), C61(H61), C44(H44), C62(H62),
  C24(H24), C23(H23), C22(H22), C56(H56)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C29(H29A,H29B,H29C), C32(H32A,H32B,H32C), C55(H55A,H55B,H55C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
S2 S 0.36332(13) -0.03828(13) 0.73731(7) 0.0424(3) Uani 1 1 d . . . . .
S1 S 0.63030(13) 1.02745(14) 0.26612(8) 0.0451(4) Uani 1 1 d . . . . .
O4 O 0.3457(5) -0.1239(5) 0.8028(2) 0.0570(11) Uani 1 1 d . . . . .
O3 O 0.4663(4) -0.0909(5) 0.6738(2) 0.0523(11) Uani 1 1 d . . . . .
C52 C 0.7019(7) 0.3096(8) 0.7384(3) 0.0481(14) Uani 1 1 d . . . . .
H52 H 0.725012 0.209623 0.727898 0.058 Uiso 1 1 calc R . . . .
C6 C 0.8301(6) 0.8617(7) 0.3478(3) 0.0391(13) Uani 1 1 d . . . . .
C46 C 0.4132(6) 0.2399(6) 0.7242(3) 0.0368(13) Uani 1 1 d . . . . .
C39 C 0.2985(6) 0.2341(6) 0.6642(3) 0.0345(12) Uani 1 1 d . . . . .
N3 N 0.4267(5) 0.1281(5) 0.7757(3) 0.0413(11) Uani 1 1 d . . . . .
C47 C 0.5454(6) 0.3519(6) 0.7399(3) 0.0359(12) Uani 1 1 d . . . . .
C7 C 0.9740(6) 0.8478(7) 0.3928(3) 0.0401(13) Uani 1 1 d . . . . .
H7 H 0.985385 0.767138 0.420825 0.048 Uiso 1 1 calc R . . . .
O2 O 0.5288(5) 1.0819(5) 0.3295(3) 0.0610(13) Uani 1 1 d . . . . .
C11 C 0.8142(8) 0.4448(8) 0.4599(4) 0.0596(18) Uani 1 1 d . . . . .
H11 H 0.878737 0.361741 0.454577 0.072 Uiso 1 1 calc R . . . .
C41 C 0.3677(6) 0.2973(7) 0.5305(3) 0.0401(13) Uani 1 1 d . . . . .
H41 H 0.428883 0.212080 0.524011 0.048 Uiso 1 1 calc R . . . .
C51 C 0.8294(7) 0.4122(9) 0.7523(4) 0.0592(18) Uani 1 1 d . . . . .
H51 H 0.935602 0.381925 0.751083 0.071 Uiso 1 1 calc R . . . .
N1 N 0.3021(6) 0.9705(6) 0.1575(3) 0.0554(13) Uani 1 1 d . . . . .
C19 C 0.1938(7) 0.4380(8) 0.2445(4) 0.0515(15) Uani 1 1 d . . . . .
H19 H 0.107727 0.372042 0.239016 0.062 Uiso 1 1 calc R . . . .
C48 C 0.5144(7) 0.5005(7) 0.7556(4) 0.0505(15) Uani 1 1 d . . . . .
H48 H 0.408643 0.531968 0.757543 0.061 Uiso 1 1 calc R . . . .
C13 C 0.6471(7) 0.6114(7) 0.5387(4) 0.0517(16) Uani 1 1 d . . . . .
H13 H 0.598240 0.642469 0.587062 0.062 Uiso 1 1 calc R . . . .
C9 C 0.7040(6) 0.6493(7) 0.4019(3) 0.0387(13) Uani 1 1 d . . . . .
C33 C -0.1016(6) 0.0430(7) 0.6043(4) 0.0423(14) Uani 1 1 d . . . . .
C25 C 0.3554(7) 0.8465(8) 0.0232(4) 0.0541(15) Uani 1 1 d . . . . .
C30 C 0.5369(6) 0.8211(7) 0.1407(3) 0.0469(16) Uani 1 1 d . . . . .
C1 C 1.2510(7) 0.9202(8) 0.4453(4) 0.0543(17) Uani 1 1 d . . . . .
H1A H 1.230082 0.930990 0.501972 0.081 Uiso 1 1 calc GR . . . .
H1B H 1.332042 0.990118 0.436458 0.081 Uiso 1 1 calc GR . . . .
H1C H 1.287432 0.821999 0.428062 0.081 Uiso 1 1 calc GR . . . .
C40 C 0.2949(5) 0.3374(6) 0.6020(3) 0.0328(11) Uani 1 1 d . . . . .
C2 C 1.0997(6) 0.9478(8) 0.3977(4) 0.0456(15) Uani 1 1 d . . . . .
C31 C 0.3960(7) 0.8856(7) 0.1062(3) 0.0447(14) Uani 1 1 d . . . . .
C34 C -0.0868(7) -0.0805(8) 0.6447(4) 0.0550(17) Uani 1 1 d . . . . .
H34 H -0.170195 -0.149097 0.640881 0.066 Uiso 1 1 calc R . . . .
C10 C 0.7960(6) 0.5264(7) 0.3954(3) 0.0477(16) Uani 1 1 d . . . . .
H10 H 0.847260 0.496437 0.347569 0.057 Uiso 1 1 calc R . . . .
C5 C 0.8159(6) 0.9909(7) 0.3102(4) 0.0427(14) Uani 1 1 d . . . . .
C21 C 0.4785(6) 0.4840(7) 0.2592(3) 0.0408(12) Uani 1 1 d . . . . .
H21 H 0.582491 0.448489 0.262389 0.049 Uiso 1 1 calc R . . . .
C20 C 0.3511(7) 0.3879(8) 0.2492(3) 0.0504(14) Uani 1 1 d . . . . .
H20 H 0.369650 0.287144 0.245514 0.060 Uiso 1 1 calc R . . . .
C35 C 0.0524(7) -0.1009(7) 0.6905(3) 0.0473(14) Uani 1 1 d . . . . .
H35 H 0.060844 -0.181010 0.719064 0.057 Uiso 1 1 calc R . . . .
C38 C 0.0239(6) 0.1436(7) 0.6101(3) 0.0410(13) Uani 1 1 d . . . . .
H38 H 0.013856 0.225974 0.583370 0.049 Uiso 1 1 calc R . . . .
C29 C 0.7919(10) 0.6764(11) 0.1267(4) 0.091(3) Uani 1 1 d . . . . .
H29A H 0.844472 0.754873 0.162576 0.136 Uiso 1 1 calc GR . . . .
H29B H 0.860516 0.642676 0.083341 0.136 Uiso 1 1 calc GR . . . .
H29C H 0.769142 0.596295 0.156036 0.136 Uiso 1 1 calc GR . . . .
C16 C 0.4523(6) 0.6356(7) 0.2646(3) 0.0391(13) Uani 1 1 d . . . . .
C32 C -0.2539(6) 0.0644(8) 0.5545(4) 0.0560(17) Uani 1 1 d . . . . .
H32A H -0.255510 -0.002807 0.504854 0.084 Uiso 1 1 calc GR . . . .
H32B H -0.257476 0.163926 0.542519 0.084 Uiso 1 1 calc GR . . . .
H32C H -0.345308 0.045624 0.584646 0.084 Uiso 1 1 calc GR . . . .
C3 C 1.0821(7) 1.0681(7) 0.3569(4) 0.0525(16) Uani 1 1 d . . . . .
H3 H 1.167723 1.133369 0.357082 0.063 Uiso 1 1 calc R . . . .
C43 C 0.2622(8) 0.5055(8) 0.4747(4) 0.0586(18) Uani 1 1 d . . . . .
H43 H 0.247057 0.558610 0.431407 0.070 Uiso 1 1 calc R . . . .
C4 C 0.9398(7) 1.0938(7) 0.3157(4) 0.0539(16) Uani 1 1 d . . . . .
H4 H 0.927213 1.179313 0.291848 0.065 Uiso 1 1 calc R . . . .
C12 C 0.7382(7) 0.4850(8) 0.5314(4) 0.0565(17) Uani 1 1 d . . . . .
H12 H 0.748040 0.428366 0.573489 0.068 Uiso 1 1 calc R . . . .
C27 C 0.5902(9) 0.6974(10) 0.0093(4) 0.078(2) Uani 1 1 d . . . . .
H27 H 0.654164 0.632457 -0.022794 0.094 Uiso 1 1 calc R . . . .
N2 N 0.5741(5) 0.8584(5) 0.2270(3) 0.0411(11) Uani 1 1 d . . . . .
C36 C 0.1769(6) -0.0024(7) 0.6934(3) 0.0393(13) Uani 1 1 d . . . . .
C8 C 0.7013(6) 0.7513(7) 0.3388(3) 0.0366(12) Uani 1 1 d . . . . .
C42 C 0.3522(7) 0.3820(8) 0.4665(4) 0.0534(17) Uani 1 1 d . . . . .
H42 H 0.403700 0.353253 0.418670 0.064 Uiso 1 1 calc R . . . .
C28 C 0.6354(8) 0.7326(8) 0.0917(4) 0.0602(19) Uani 1 1 d . . . . .
C53 C 0.4627(7) 0.1648(6) 0.8627(3) 0.0435(14) Uani 1 1 d . . . . .
C59 C 0.3544(7) 0.2602(8) 0.9069(3) 0.0561(18) Uani 1 1 d . . . . .
C45 C 0.2076(7) 0.4696(7) 0.6108(4) 0.0484(15) Uani 1 1 d . . . . .
H45 H 0.159718 0.501527 0.659364 0.058 Uiso 1 1 calc R . . . .
C57 C 0.5325(9) 0.2553(10) 1.0269(4) 0.079(2) Uani 1 1 d . . . . .
H57 H 0.560791 0.288210 1.081030 0.095 Uiso 1 1 calc R . . . .
C26 C 0.4609(9) 0.7516(9) -0.0259(4) 0.076(2) Uani 1 1 d . . . . .
H26 H 0.439337 0.728244 -0.081354 0.091 Uiso 1 1 calc R . . . .
O1 O 0.6488(5) 1.1106(5) 0.2008(3) 0.0647(13) Uani 1 1 d . . . . .
C15 C 0.5822(6) 0.7472(6) 0.2790(3) 0.0369(13) Uani 1 1 d . . . . .
C50 C 0.7913(8) 0.5574(8) 0.7675(4) 0.0640(18) Uani 1 1 d . . . . .
H50 H 0.873695 0.627113 0.777545 0.077 Uiso 1 1 calc R . . . .
C55 C 0.7171(7) 0.0141(8) 0.8567(4) 0.069(2) Uani 1 1 d . . . . .
H55A H 0.721929 -0.074483 0.881439 0.103 Uiso 1 1 calc GR . . . .
H55B H 0.821088 0.060336 0.861146 0.103 Uiso 1 1 calc GR . . . .
H55C H 0.683769 -0.009853 0.800564 0.103 Uiso 1 1 calc GR . . . .
C49 C 0.6376(9) 0.6041(8) 0.7685(4) 0.0623(17) Uani 1 1 d . . . . .
H49 H 0.615049 0.704260 0.777832 0.075 Uiso 1 1 calc R . . . .
C18 C 0.1689(6) 0.5877(8) 0.2481(3) 0.0471(14) Uani 1 1 d . . . . .
H18 H 0.064407 0.621871 0.244145 0.056 Uiso 1 1 calc R . . . .
C14 C 0.6280(6) 0.6916(7) 0.4754(3) 0.0429(14) Uani 1 1 d . . . . .
H14 H 0.564032 0.775042 0.481007 0.051 Uiso 1 1 calc R . . . .
C54 C 0.5978(8) 0.1187(8) 0.8993(4) 0.0542(16) Uani 1 1 d . . . . .
C37 C 0.1669(5) 0.1238(6) 0.6558(3) 0.0344(12) Uani 1 1 d . . . . .
C60 C 0.2916(9) 0.4082(9) 1.0329(3) 0.102(2) Uani 1 1 d . . . . .
H60 H 0.315838 0.444912 1.086927 0.123 Uiso 1 1 calc R . . . .
C17 C 0.2919(6) 0.6866(7) 0.2573(3) 0.0402(13) Uani 1 1 d . . . . .
H17 H 0.271843 0.786772 0.258841 0.048 Uiso 1 1 calc R . . . .
C61 C 0.1583(11) 0.4527(12) 0.9948(4) 0.147(4) Uani 1 1 d . . . . .
H61 H 0.088498 0.519340 1.021959 0.176 Uiso 1 1 calc R . . . .
N4 N 0.2193(7) 0.3030(9) 0.8698(3) 0.087(2) Uani 1 1 d . . . . .
C58 C 0.3912(9) 0.3086(9) 0.9916(4) 0.0669(19) Uani 1 1 d . . . . .
C44 C 0.1930(7) 0.5524(8) 0.5472(4) 0.0538(16) Uani 1 1 d . . . . .
H44 H 0.136134 0.640079 0.553496 0.065 Uiso 1 1 calc R . . . .
C62 C 0.1281(9) 0.3954(12) 0.9130(4) 0.149(5) Uani 1 1 d . . . . .
H62 H 0.035323 0.426007 0.887425 0.179 Uiso 1 1 calc R . . . .
C24 C 0.2197(6) 0.9087(7) -0.0095(3) 0.0782(17) Uani 1 1 d . . . . .
H24 H 0.193136 0.889970 -0.064713 0.094 Uiso 1 1 calc R . . . .
C23 C 0.1277(7) 0.9969(8) 0.0410(3) 0.0837(18) Uani 1 1 d . . . . .
H23 H 0.034609 1.037643 0.021229 0.100 Uiso 1 1 calc R . . . .
C22 C 0.1743(6) 1.0264(7) 0.1233(3) 0.0719(15) Uani 1 1 d . . . . .
H22 H 0.110721 1.089806 0.156580 0.086 Uiso 1 1 calc R . . . .
C56 C 0.6231(9) 0.1619(9) 0.9855(4) 0.074(2) Uani 1 1 d . . . . .
H56 H 0.708049 0.120822 1.012317 0.089 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
S2 O4 1.443(4) . ?
S2 O3 1.426(4) . ?
S2 N3 1.643(5) . ?
S2 C36 1.742(5) . ?
S1 O2 1.422(4) . ?
S1 C5 1.739(6) . ?
S1 N2 1.651(5) . ?
S1 O1 1.427(4) . ?
C52 C47 1.364(7) . ?
C52 C51 1.407(9) . ?
C6 C7 1.403(7) . ?
C6 C5 1.417(8) . ?
C6 C8 1.462(8) . ?
C46 C39 1.349(7) . ?
C46 N3 1.428(7) . ?
C46 C47 1.493(8) . ?
C39 C40 1.498(7) . ?
C39 C37 1.478(8) . ?
N3 C53 1.461(7) . ?
C47 C48 1.376(8) . ?
C7 C2 1.382(8) . ?
C11 C10 1.396(8) . ?
C11 C12 1.382(9) . ?
C41 C40 1.368(7) . ?
C41 C42 1.405(7) . ?
C51 C50 1.359(10) . ?
N1 C31 1.352(7) . ?
N1 C22 1.324(6) . ?
C19 C20 1.394(8) . ?
C19 C18 1.380(9) . ?
C48 C49 1.386(9) . ?
C13 C12 1.381(9) . ?
C13 C14 1.371(8) . ?
C9 C10 1.358(8) . ?
C9 C8 1.501(8) . ?
C9 C14 1.413(7) . ?
C33 C34 1.397(9) . ?
C33 C38 1.383(8) . ?
C33 C32 1.516(8) . ?
C25 C31 1.406(8) . ?
C25 C26 1.440(8) . ?
C25 C24 1.394(7) . ?
C30 C31 1.450(7) . ?
C30 N2 1.452(7) . ?
C30 C28 1.371(8) . ?
C1 C2 1.503(8) . ?
C40 C45 1.408(8) . ?
C2 C3 1.378(8) . ?
C34 C35 1.389(8) . ?
C5 C4 1.388(9) . ?
C21 C20 1.367(9) . ?
C21 C16 1.397(8) . ?
C35 C36 1.368(8) . ?
C38 C37 1.414(7) . ?
C29 C28 1.527(9) . ?
C16 C15 1.475(8) . ?
C16 C17 1.425(7) . ?
C3 C4 1.383(9) . ?
C43 C42 1.354(9) . ?
C43 C44 1.378(9) . ?
C27 C28 1.401(9) . ?
C27 C26 1.335(9) . ?
N2 C15 1.426(7) . ?
C36 C37 1.391(8) . ?
C8 C15 1.373(7) . ?
C53 C59 1.418(8) . ?
C53 C54 1.355(8) . ?
C59 N4 1.347(8) . ?
C59 C58 1.439(8) . ?
C45 C44 1.390(8) . ?
C57 C58 1.414(10) . ?
C57 C56 1.291(9) . ?
C50 C49 1.354(9) . ?
C55 C54 1.514(8) . ?
C18 C17 1.356(9) . ?
C54 C56 1.444(9) . ?
C60 C61 1.349(9) . ?
C60 C58 1.370(9) . ?
C61 C62 1.404(9) . ?
N4 C62 1.303(7) . ?
C24 C23 1.350(7) . ?
C23 C22 1.400(7) . ?

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 S2 N3 108.5(2) . . ?
O4 S2 C36 110.8(3) . . ?
O3 S2 O4 118.9(2) . . ?
O3 S2 N3 107.2(2) . . ?
O3 S2 C36 108.0(3) . . ?
N3 S2 C36 102.0(3) . . ?
O2 S1 C5 107.7(3) . . ?
O2 S1 N2 109.8(3) . . ?
O2 S1 O1 119.1(3) . . ?
N2 S1 C5 99.9(3) . . ?
O1 S1 C5 110.7(3) . . ?
O1 S1 N2 107.9(3) . . ?
C47 C52 C51 122.2(6) . . ?
C7 C6 C5 115.8(5) . . ?
C7 C6 C8 123.3(5) . . ?
C5 C6 C8 120.9(5) . . ?
C39 C46 N3 121.7(5) . . ?
C39 C46 C47 125.3(5) . . ?
N3 C46 C47 112.8(4) . . ?
C46 C39 C40 122.9(5) . . ?
C46 C39 C37 121.6(5) . . ?
C37 C39 C40 115.5(4) . . ?
C46 N3 S2 116.9(3) . . ?
C46 N3 C53 121.4(5) . . ?
C53 N3 S2 120.5(4) . . ?
C52 C47 C46 120.7(5) . . ?
C52 C47 C48 117.8(6) . . ?
C48 C47 C46 121.6(5) . . ?
C2 C7 C6 123.4(6) . . ?
C12 C11 C10 121.3(6) . . ?
C40 C41 C42 121.5(5) . . ?
C50 C51 C52 117.4(6) . . ?
C22 N1 C31 115.6(5) . . ?
C18 C19 C20 118.5(6) . . ?
C47 C48 C49 121.3(6) . . ?
C14 C13 C12 120.7(6) . . ?
C10 C9 C8 121.7(5) . . ?
C10 C9 C14 118.2(5) . . ?
C14 C9 C8 119.5(5) . . ?
C34 C33 C32 119.7(5) . . ?
C38 C33 C34 119.4(5) . . ?
C38 C33 C32 121.0(6) . . ?
C31 C25 C26 119.0(5) . . ?
C24 C25 C31 118.6(5) . . ?
C24 C25 C26 122.3(6) . . ?
C31 C30 N2 118.3(5) . . ?
C28 C30 C31 120.2(5) . . ?
C28 C30 N2 121.4(5) . . ?
C41 C40 C39 119.3(5) . . ?
C41 C40 C45 117.9(5) . . ?
C45 C40 C39 122.6(5) . . ?
C7 C2 C1 119.2(6) . . ?
C3 C2 C7 118.3(5) . . ?
C3 C2 C1 122.5(6) . . ?
N1 C31 C25 123.1(5) . . ?
N1 C31 C30 117.7(5) . . ?
C25 C31 C30 118.9(5) . . ?
C35 C34 C33 120.1(6) . . ?
C9 C10 C11 120.5(6) . . ?
C6 C5 S1 117.8(4) . . ?
C4 C5 S1 120.3(5) . . ?
C4 C5 C6 121.5(5) . . ?
C20 C21 C16 119.9(5) . . ?
C21 C20 C19 121.3(6) . . ?
C36 C35 C34 119.6(6) . . ?
C33 C38 C37 121.3(6) . . ?
C21 C16 C15 123.4(5) . . ?
C21 C16 C17 118.8(5) . . ?
C17 C16 C15 117.8(5) . . ?
C2 C3 C4 121.5(6) . . ?
C42 C43 C44 120.0(6) . . ?
C3 C4 C5 119.3(6) . . ?
C13 C12 C11 118.2(6) . . ?
C26 C27 C28 124.0(7) . . ?
C30 N2 S1 120.8(4) . . ?
C15 N2 S1 117.6(3) . . ?
C15 N2 C30 121.1(5) . . ?
C35 C36 S2 121.0(5) . . ?
C35 C36 C37 122.5(5) . . ?
C37 C36 S2 116.4(4) . . ?
C6 C8 C9 115.3(4) . . ?
C15 C8 C6 121.8(5) . . ?
C15 C8 C9 122.8(5) . . ?
C43 C42 C41 119.9(6) . . ?
C30 C28 C29 120.2(6) . . ?
C30 C28 C27 118.5(6) . . ?
C27 C28 C29 121.3(6) . . ?
C59 C53 N3 116.7(5) . . ?
C54 C53 N3 122.2(5) . . ?
C54 C53 C59 120.9(5) . . ?
C53 C59 C58 118.7(5) . . ?
N4 C59 C53 120.0(5) . . ?
N4 C59 C58 121.3(6) . . ?
C44 C45 C40 120.1(5) . . ?
C56 C57 C58 121.2(7) . . ?
C27 C26 C25 119.1(6) . . ?
N2 C15 C16 114.9(4) . . ?
C8 C15 C16 124.6(5) . . ?
C8 C15 N2 120.4(5) . . ?
C49 C50 C51 122.3(7) . . ?
C50 C49 C48 119.1(7) . . ?
C17 C18 C19 122.0(5) . . ?
C13 C14 C9 121.0(5) . . ?
C53 C54 C55 124.0(6) . . ?
C53 C54 C56 118.0(6) . . ?
C56 C54 C55 117.7(6) . . ?
C38 C37 C39 121.2(5) . . ?
C36 C37 C39 121.7(4) . . ?
C36 C37 C38 117.1(5) . . ?
C61 C60 C58 119.7(6) . . ?
C18 C17 C16 119.4(6) . . ?
C60 C61 C62 117.9(6) . . ?
C62 N4 C59 117.0(6) . . ?
C57 C58 C59 118.0(6) . . ?
C60 C58 C59 118.5(6) . . ?
C60 C58 C57 123.4(6) . . ?
C43 C44 C45 120.5(6) . . ?
N4 C62 C61 125.4(6) . . ?
C23 C24 C25 118.4(5) . . ?
C24 C23 C22 119.2(4) . . ?
N1 C22 C23 124.9(5) . . ?
C57 C56 C54 122.7(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
