# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sf-2tpa
_database_code_depnum_ccdc_archive 'CCDC 2325250'
loop_
_audit_author_name
_audit_author_address
'GONG JIANYE'
;Inner Mongolia University
China
;
_audit_update_record             
;
2024-01-13 deposited with the CCDC.	2024-07-11 downloaded from the CCDC.
;
_audit_creation_date             2021-12-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H34 N2 S'
_chemical_formula_sum            'C48 H34 N2 S'
_chemical_formula_weight         670.83
_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'
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   14.2638(10)
_cell_length_b                   17.9124(12)
_cell_length_c                   14.1231(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.354(8)
_cell_angle_gamma                90
_cell_volume                     3479.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2980
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.7170
_cell_measurement_theta_min      2.9470
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64655
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7498
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.133
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(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 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    -11.00  82.00   1.00    5.00    --   11.90  37.00-150.00   93
  2  ω     54.00  97.00   1.00    5.00    --   11.90-178.00 120.00   43
  3  ω    -57.00  -2.00   1.00    5.00    --   11.90 -37.00  30.00   55
;
_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      -0.0400175000
_diffrn_orient_matrix_UB_12      0.0234595000
_diffrn_orient_matrix_UB_13      0.0002261000
_diffrn_orient_matrix_UB_21      0.0199522000
_diffrn_orient_matrix_UB_22      0.0284545000
_diffrn_orient_matrix_UB_23      -0.0236580000
_diffrn_orient_matrix_UB_31      -0.0257149000
_diffrn_orient_matrix_UB_32      -0.0144057000
_diffrn_orient_matrix_UB_33      -0.0463956000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2474
_reflns_number_total             3069
_reflns_odcompleteness_completeness 99.92
_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 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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3069
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.027
_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)+(0.0442P)²+1.4325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1031
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C24(H24)
;
_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 0.500000 1.01703(3) 0.750000 0.0391(2) Uani 1 2 d S T P . .
N1 N 0.31276(10) 0.59043(8) 0.25284(10) 0.0352(4) Uani 1 1 d . . . . .
C1 C 0.27085(11) 0.60956(10) 0.15278(12) 0.0301(4) Uani 1 1 d . . . . .
C2 C 0.20135(11) 0.66600(10) 0.12961(12) 0.0346(4) Uani 1 1 d . . . . .
H2 H 0.181501 0.690163 0.179282 0.042 Uiso 1 1 calc R U . . .
C3 C 0.16183(12) 0.68609(11) 0.03255(13) 0.0389(5) Uani 1 1 d . . . . .
H3 H 0.116306 0.724406 0.017453 0.047 Uiso 1 1 calc R U . . .
C4 C 0.18933(14) 0.64984(11) -0.04187(13) 0.0416(5) Uani 1 1 d . . . . .
H4 H 0.162549 0.663601 -0.106923 0.050 Uiso 1 1 calc R U . . .
C5 C 0.25678(14) 0.59307(11) -0.01926(13) 0.0401(5) Uani 1 1 d . . . . .
H5 H 0.274484 0.567827 -0.069427 0.048 Uiso 1 1 calc R U . . .
C6 C 0.29826(12) 0.57338(10) 0.07721(13) 0.0363(4) Uani 1 1 d . . . . .
H6 H 0.344774 0.535736 0.091754 0.044 Uiso 1 1 calc R U . . .
C7 C 0.34372(12) 0.51649(10) 0.27897(12) 0.0313(4) Uani 1 1 d . . . . .
C8 C 0.43190(12) 0.50258(10) 0.34791(13) 0.0374(5) Uani 1 1 d . . . . .
H8 H 0.470963 0.542115 0.377726 0.045 Uiso 1 1 calc R U . . .
C9 C 0.46098(14) 0.43007(11) 0.37172(15) 0.0461(5) Uani 1 1 d . . . . .
H9 H 0.519289 0.420986 0.418595 0.055 Uiso 1 1 calc R U . . .
C10 C 0.40476(15) 0.37081(11) 0.32697(15) 0.0466(5) Uani 1 1 d . . . . .
H10 H 0.425381 0.322043 0.342859 0.056 Uiso 1 1 calc R U . . .
C11 C 0.31809(15) 0.38440(11) 0.25875(14) 0.0446(5) Uani 1 1 d . . . . .
H11 H 0.280120 0.344680 0.227827 0.054 Uiso 1 1 calc R U . . .
C12 C 0.28729(13) 0.45635(11) 0.23604(13) 0.0398(5) Uani 1 1 d . . . . .
H12 H 0.227581 0.464859 0.191118 0.048 Uiso 1 1 calc R U . . .
C13 C 0.33953(11) 0.64863(10) 0.32338(12) 0.0305(4) Uani 1 1 d . . . . .
C14 C 0.38555(12) 0.71254(10) 0.30243(12) 0.0355(4) Uani 1 1 d . . . . .
H14 H 0.400040 0.717065 0.242243 0.043 Uiso 1 1 calc R U . . .
C15 C 0.40980(12) 0.76925(10) 0.37056(12) 0.0350(4) Uani 1 1 d . . . . .
H15 H 0.439521 0.812036 0.354973 0.042 Uiso 1 1 calc R U . . .
C16 C 0.39081(11) 0.76399(10) 0.46245(12) 0.0303(4) Uani 1 1 d . . . . .
C17 C 0.34652(12) 0.69887(9) 0.48280(12) 0.0308(4) Uani 1 1 d . . . . .
H17 H 0.334128 0.693381 0.543846 0.037 Uiso 1 1 calc R U . . .
C18 C 0.32052(12) 0.64219(10) 0.41445(12) 0.0321(4) Uani 1 1 d . . . . .
H18 H 0.290164 0.599563 0.429557 0.038 Uiso 1 1 calc R U . . .
C19 C 0.41528(11) 0.82679(9) 0.53300(12) 0.0298(4) Uani 1 1 d . . . . .
C20 C 0.40431(13) 0.90045(10) 0.49812(13) 0.0376(4) Uani 1 1 d . . . . .
H20 H 0.381308 0.908492 0.430892 0.045 Uiso 1 1 calc R U . . .
C21 C 0.42623(13) 0.96119(10) 0.55940(14) 0.0389(5) Uani 1 1 d . . . . .
H21 H 0.416113 1.009475 0.534595 0.047 Uiso 1 1 calc R U . . .
C22 C 0.46390(12) 0.94868(9) 0.65938(13) 0.0318(4) Uani 1 1 d . . . . .
C23 C 0.47800(11) 0.87582(9) 0.69713(12) 0.0280(4) Uani 1 1 d . . . . .
C24 C 0.45098(11) 0.81547(9) 0.63353(12) 0.0274(4) Uani 1 1 d . . . . .
H24 H 0.456879 0.767157 0.658546 0.033 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 C22 1.7474(17) . ?
S1 C22 1.7474(17) 2_656 ?
N1 C1 1.423(2) . ?
N1 C7 1.414(2) . ?
N1 C13 1.423(2) . ?
C1 C2 1.393(2) . ?
C1 C6 1.390(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.385(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.380(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.394(2) . ?
C7 C12 1.385(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.378(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.379(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.373(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.372(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.390(2) . ?
C13 C18 1.388(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.379(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.397(2) . ?
C16 C17 1.392(2) . ?
C16 C19 1.482(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.382(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.403(2) . ?
C19 C24 1.391(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.374(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.390(2) . ?
C22 C23 1.404(2) . ?
C23 C23 1.459(3) 2_656 ?
C23 C24 1.393(2) . ?
C24 H24 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
C22 S1 C22 91.03(11) . 2_656 ?
C1 N1 C13 118.91(14) . . ?
C7 N1 C1 120.32(14) . . ?
C7 N1 C13 119.76(12) . . ?
C2 C1 N1 119.60(16) . . ?
C6 C1 N1 121.37(15) . . ?
C6 C1 C2 119.03(15) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 119.94(17) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.61(17) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.56(16) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.52(18) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.31(17) . . ?
C5 C6 H6 119.8 . . ?
C8 C7 N1 120.75(15) . . ?
C12 C7 N1 120.62(14) . . ?
C12 C7 C8 118.63(16) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.77(17) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.86(17) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.44(18) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.24(18) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 119.5 . . ?
C11 C12 C7 121.02(16) . . ?
C11 C12 H12 119.5 . . ?
C14 C13 N1 120.59(15) . . ?
C18 C13 N1 120.40(15) . . ?
C18 C13 C14 119.01(16) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.24(16) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.60(17) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C19 120.28(15) . . ?
C17 C16 C15 117.28(16) . . ?
C17 C16 C19 122.42(15) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.58(16) . . ?
C18 C17 H17 119.2 . . ?
C13 C18 H18 119.9 . . ?
C17 C18 C13 120.27(16) . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C16 119.57(15) . . ?
C24 C19 C16 122.22(15) . . ?
C24 C19 C20 118.20(16) . . ?
C19 C20 H20 118.7 . . ?
C21 C20 C19 122.56(16) . . ?
C21 C20 H20 118.7 . . ?
C20 C21 H21 120.8 . . ?
C20 C21 C22 118.34(16) . . ?
C22 C21 H21 120.8 . . ?
C21 C22 S1 126.22(14) . . ?
C21 C22 C23 120.91(16) . . ?
C23 C22 S1 112.86(13) . . ?
C22 C23 C23 111.61(10) . 2_656 ?
C24 C23 C22 119.29(15) . . ?
C24 C23 C23 129.10(9) . 2_656 ?
C19 C24 C23 120.60(15) . . ?
C19 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?

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 C22 C23 C23 -1.6(2) . . . 2_656 ?
S1 C22 C23 C24 178.95(12) . . . . ?
N1 C1 C2 C3 178.54(16) . . . . ?
N1 C1 C6 C5 -179.80(16) . . . . ?
N1 C7 C8 C9 -179.51(17) . . . . ?
N1 C7 C12 C11 178.03(17) . . . . ?
N1 C13 C14 C15 178.91(14) . . . . ?
N1 C13 C18 C17 -179.93(14) . . . . ?
C1 N1 C7 C8 137.02(17) . . . . ?
C1 N1 C7 C12 -42.5(2) . . . . ?
C1 N1 C13 C14 -42.3(2) . . . . ?
C1 N1 C13 C18 138.11(16) . . . . ?
C1 C2 C3 C4 1.1(3) . . . . ?
C2 C1 C6 C5 -0.2(3) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C3 C4 C5 C6 -1.3(3) . . . . ?
C4 C5 C6 C1 1.4(3) . . . . ?
C6 C1 C2 C3 -1.0(3) . . . . ?
C7 N1 C1 C2 149.33(16) . . . . ?
C7 N1 C1 C6 -31.1(2) . . . . ?
C7 N1 C13 C14 126.26(17) . . . . ?
C7 N1 C13 C18 -53.4(2) . . . . ?
C7 C8 C9 C10 1.1(3) . . . . ?
C8 C7 C12 C11 -1.5(3) . . . . ?
C8 C9 C10 C11 -0.9(3) . . . . ?
C9 C10 C11 C12 -0.6(3) . . . . ?
C10 C11 C12 C7 1.8(3) . . . . ?
C12 C7 C8 C9 0.1(3) . . . . ?
C13 N1 C1 C2 -42.2(2) . . . . ?
C13 N1 C1 C6 137.34(18) . . . . ?
C13 N1 C7 C8 -31.3(2) . . . . ?
C13 N1 C7 C12 149.10(17) . . . . ?
C13 C14 C15 C16 1.1(2) . . . . ?
C14 C13 C18 C17 0.4(2) . . . . ?
C14 C15 C16 C17 0.2(2) . . . . ?
C14 C15 C16 C19 -178.29(15) . . . . ?
C15 C16 C17 C18 -1.2(2) . . . . ?
C15 C16 C19 C20 36.0(2) . . . . ?
C15 C16 C19 C24 -142.63(17) . . . . ?
C16 C17 C18 C13 0.9(2) . . . . ?
C16 C19 C20 C21 -179.58(16) . . . . ?
C16 C19 C24 C23 176.61(15) . . . . ?
C17 C16 C19 C20 -142.38(17) . . . . ?
C17 C16 C19 C24 39.0(2) . . . . ?
C18 C13 C14 C15 -1.5(2) . . . . ?
C19 C16 C17 C18 177.22(14) . . . . ?
C19 C20 C21 C22 2.3(3) . . . . ?
C20 C19 C24 C23 -2.1(2) . . . . ?
C20 C21 C22 S1 178.09(14) . . . . ?
C20 C21 C22 C23 -0.9(3) . . . . ?
C21 C22 C23 C23 177.52(18) . . . 2_656 ?
C21 C22 C23 C24 -2.0(2) . . . . ?
C22 S1 C22 C21 -178.4(2) 2_656 . . . ?
C22 S1 C22 C23 0.59(8) 2_656 . . . ?
C22 C23 C24 C19 3.4(2) . . . . ?
C23 C23 C24 C19 -175.9(2) 2_656 . . . ?
C24 C19 C20 C21 -0.9(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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.629
_oxdiff_exptl_absorpt_empirical_full_min 0.610
####################################################################### 
# 
# 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_tpa_2
_database_code_depnum_ccdc_archive 'CCDC 2325255'
loop_
_audit_author_name
_audit_author_address
'GONG JIANYE'
;Inner Mongolia University
China
;
_audit_update_record             
;
2024-01-13 deposited with the CCDC.	2024-07-11 downloaded from the CCDC.
;
_audit_creation_date             2020-07-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H34 N2 O2 S'
_chemical_formula_sum            'C48 H34 N2 O2 S'
_chemical_formula_weight         702.83
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   14.6095(11)
_cell_length_b                   17.9909(12)
_cell_length_c                   14.0147(10)
_cell_angle_alpha                90
_cell_angle_beta                 104.842(7)
_cell_angle_gamma                90
_cell_volume                     3560.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3388
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      28.1830
_cell_measurement_theta_min      2.5710
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56893
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.13
_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  0.0547
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.124
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_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 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    -10.00  22.00   1.00    6.00    --  -11.59 -99.00  90.00   32
  2  ω    -40.00  52.00   1.00    6.00    --  -11.59  57.00-150.00   92
  3  ω    -64.00  18.00   1.00    6.00    --  -11.59 -77.00 -60.00   82
;
_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      0.0168835000
_diffrn_orient_matrix_UB_12      0.0153030000
_diffrn_orient_matrix_UB_13      -0.0389297000
_diffrn_orient_matrix_UB_21      0.0095308500
_diffrn_orient_matrix_UB_22      0.0340654500
_diffrn_orient_matrix_UB_23      0.0260768000
_diffrn_orient_matrix_UB_31      0.0463550500
_diffrn_orient_matrix_UB_32      -0.0126185500
_diffrn_orient_matrix_UB_33      0.0233195000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2524
_reflns_number_total             3145
_reflns_odcompleteness_completeness 99.95
_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 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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3145
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0508
_refine_ls_restrained_S_all      1.062
_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)+(0.0609P)²+1.1840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1338
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C16(H16), C17(H17), C20(H20), C21(H21), C24(H24)
;
_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 0.500000 1.01300(4) 0.750000 0.0238(2) Uani 1 2 d S T P . .
O1 O 0.57811(12) 1.05489(9) 0.73356(10) 0.0349(4) Uani 1 1 d . . . . .
N1 N 0.31867(13) 0.58830(10) 0.24968(12) 0.0287(5) Uani 1 1 d . . . . .
C1 C 0.27309(15) 0.60730(12) 0.14997(14) 0.0245(5) Uani 1 1 d . . . . .
C2 C 0.20291(15) 0.66188(13) 0.12988(16) 0.0304(5) Uani 1 1 d . . . . .
H2 H 0.184872 0.685041 0.181539 0.037 Uiso 1 1 calc R U . . .
C3 C 0.15997(16) 0.68169(13) 0.03319(16) 0.0338(6) Uani 1 1 d . . . . .
H3 H 0.113812 0.718551 0.020542 0.041 Uiso 1 1 calc R U . . .
C4 C 0.18491(17) 0.64737(13) -0.04447(16) 0.0348(6) Uani 1 1 d . . . . .
H4 H 0.155975 0.660995 -0.109180 0.042 Uiso 1 1 calc R U . . .
C5 C 0.25316(17) 0.59269(14) -0.02509(16) 0.0347(6) Uani 1 1 d . . . . .
H5 H 0.269040 0.568660 -0.077388 0.042 Uiso 1 1 calc R U . . .
C6 C 0.29847(16) 0.57287(12) 0.07058(16) 0.0291(5) Uani 1 1 d . . . . .
H6 H 0.345662 0.536820 0.082357 0.035 Uiso 1 1 calc R U . . .
C7 C 0.35037(15) 0.51477(12) 0.27606(15) 0.0245(5) Uani 1 1 d . . . . .
C8 C 0.43427(16) 0.50142(13) 0.34774(16) 0.0319(5) Uani 1 1 d . . . . .
H8 H 0.471064 0.541233 0.377975 0.038 Uiso 1 1 calc R U . . .
C9 C 0.46325(18) 0.42999(14) 0.37426(18) 0.0400(6) Uani 1 1 d . . . . .
H9 H 0.519107 0.421749 0.422698 0.048 Uiso 1 1 calc R U . . .
C10 C 0.4093(2) 0.36992(14) 0.3288(2) 0.0449(7) Uani 1 1 d . . . . .
H10 H 0.428691 0.321660 0.347551 0.054 Uiso 1 1 calc R U . . .
C11 C 0.32758(18) 0.38185(14) 0.25665(17) 0.0378(6) Uani 1 1 d . . . . .
H11 H 0.292572 0.341727 0.224809 0.045 Uiso 1 1 calc R U . . .
C12 C 0.29714(16) 0.45396(12) 0.23108(16) 0.0303(5) Uani 1 1 d . . . . .
H12 H 0.240633 0.461830 0.183440 0.036 Uiso 1 1 calc R U . . .
C13 C 0.32416(15) 0.63957(12) 0.41324(15) 0.0270(5) Uani 1 1 d . . . . .
H13 H 0.295806 0.596586 0.428964 0.032 Uiso 1 1 calc R U . . .
C14 C 0.34794(15) 0.69627(12) 0.48179(14) 0.0257(5) Uani 1 1 d . . . . .
H14 H 0.336292 0.690506 0.543570 0.031 Uiso 1 1 calc R U . . .
C15 C 0.38903(14) 0.76189(12) 0.45992(14) 0.0236(5) Uani 1 1 d . . . . .
C16 C 0.40687(15) 0.76833(12) 0.36692(14) 0.0274(5) Uani 1 1 d . . . . .
H16 H 0.434089 0.811666 0.350611 0.033 Uiso 1 1 calc R U . . .
C17 C 0.38465(15) 0.71122(12) 0.29872(15) 0.0284(5) Uani 1 1 d . . . . .
H17 H 0.398097 0.716242 0.237672 0.034 Uiso 1 1 calc R U . . .
C18 C 0.34241(15) 0.64642(12) 0.32072(14) 0.0252(5) Uani 1 1 d . . . . .
C19 C 0.41293(14) 0.82455(12) 0.53121(14) 0.0226(5) Uani 1 1 d . . . . .
C20 C 0.40135(15) 0.89779(12) 0.49591(15) 0.0253(5) Uani 1 1 d . . . . .
H20 H 0.377216 0.905669 0.428552 0.030 Uiso 1 1 calc R U . . .
C21 C 0.42445(15) 0.95870(12) 0.55746(15) 0.0245(5) Uani 1 1 d . . . . .
H21 H 0.415136 1.006897 0.532888 0.029 Uiso 1 1 calc R U . . .
C22 C 0.46213(14) 0.94522(11) 0.65744(14) 0.0223(5) Uani 1 1 d . . . . .
C23 C 0.47672(14) 0.87321(11) 0.69596(14) 0.0200(5) Uani 1 1 d . . . . .
C24 C 0.44945(14) 0.81289(11) 0.63312(14) 0.0214(5) Uani 1 1 d . . . . .
H24 H 0.455362 0.764843 0.658453 0.026 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 1.4345(15) . ?
S1 O1 1.4345(15) 2_656 ?
S1 C22 1.763(2) 2_656 ?
S1 C22 1.763(2) . ?
N1 C1 1.427(3) . ?
N1 C7 1.419(3) . ?
N1 C18 1.424(3) . ?
C1 C2 1.395(3) . ?
C1 C6 1.404(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.386(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.381(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.392(3) . ?
C7 C12 1.396(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.374(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.392(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.370(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.388(3) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.383(3) . ?
C13 C18 1.395(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.394(3) . ?
C15 C16 1.398(3) . ?
C15 C19 1.487(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.384(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.390(3) . ?
C19 C20 1.403(3) . ?
C19 C24 1.407(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.382(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.389(3) . ?
C22 C23 1.399(3) . ?
C23 C23 1.493(4) 2_656 ?
C23 C24 1.390(3) . ?
C24 H24 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
O1 S1 O1 116.62(14) . 2_656 ?
O1 S1 C22 110.97(9) . . ?
O1 S1 C22 111.65(9) . 2_656 ?
O1 S1 C22 110.96(9) 2_656 2_656 ?
O1 S1 C22 111.65(9) 2_656 . ?
C22 S1 C22 92.47(14) 2_656 . ?
C7 N1 C1 121.18(16) . . ?
C7 N1 C18 119.84(17) . . ?
C18 N1 C1 118.55(17) . . ?
C2 C1 N1 120.04(18) . . ?
C2 C1 C6 118.7(2) . . ?
C6 C1 N1 121.25(19) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(2) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(2) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(2) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(2) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 H6 120.1 . . ?
C5 C6 C1 119.8(2) . . ?
C5 C6 H6 120.1 . . ?
C8 C7 N1 121.14(19) . . ?
C8 C7 C12 118.4(2) . . ?
C12 C7 N1 120.4(2) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.7(2) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.2(2) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(2) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.9(2) . . ?
C12 C11 H11 120.1 . . ?
C7 C12 H12 119.6 . . ?
C11 C12 C7 120.7(2) . . ?
C11 C12 H12 119.6 . . ?
C14 C13 H13 119.8 . . ?
C14 C13 C18 120.5(2) . . ?
C18 C13 H13 119.8 . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.18(18) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C16 117.96(19) . . ?
C14 C15 C19 122.31(17) . . ?
C16 C15 C19 119.73(19) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.0(2) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.55(18) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 N1 120.99(19) . . ?
C17 C18 N1 120.21(18) . . ?
C17 C18 C13 118.80(19) . . ?
C20 C19 C15 119.26(18) . . ?
C20 C19 C24 118.58(19) . . ?
C24 C19 C15 122.13(19) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 C19 122.46(19) . . ?
C21 C20 H20 118.8 . . ?
C20 C21 H21 121.3 . . ?
C20 C21 C22 117.5(2) . . ?
C22 C21 H21 121.3 . . ?
C21 C22 S1 126.15(16) . . ?
C21 C22 C23 122.20(18) . . ?
C23 C22 S1 111.63(14) . . ?
C22 C23 C23 112.11(11) . 2_656 ?
C24 C23 C22 119.21(18) . . ?
C24 C23 C23 128.67(12) . 2_656 ?
C19 C24 H24 120.0 . . ?
C23 C24 C19 119.97(19) . . ?
C23 C24 H24 120.0 . . ?

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 C22 C23 C23 -2.0(3) . . . 2_656 ?
S1 C22 C23 C24 179.06(14) . . . . ?
O1 S1 C22 C21 -63.3(2) . . . . ?
O1 S1 C22 C21 68.6(2) 2_656 . . . ?
O1 S1 C22 C23 -112.99(15) 2_656 . . . ?
O1 S1 C22 C23 115.07(15) . . . . ?
N1 C1 C2 C3 178.5(2) . . . . ?
N1 C1 C6 C5 -179.8(2) . . . . ?
N1 C7 C8 C9 178.6(2) . . . . ?
N1 C7 C12 C11 -179.86(18) . . . . ?
C1 N1 C7 C8 142.9(2) . . . . ?
C1 N1 C7 C12 -37.8(3) . . . . ?
C1 N1 C18 C13 135.1(2) . . . . ?
C1 N1 C18 C17 -45.1(3) . . . . ?
C1 C2 C3 C4 0.8(3) . . . . ?
C2 C1 C6 C5 -0.8(3) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C3 C4 C5 C6 -1.5(3) . . . . ?
C4 C5 C6 C1 1.8(3) . . . . ?
C6 C1 C2 C3 -0.4(3) . . . . ?
C7 N1 C1 C2 147.3(2) . . . . ?
C7 N1 C1 C6 -33.7(3) . . . . ?
C7 N1 C18 C13 -52.4(3) . . . . ?
C7 N1 C18 C17 127.4(2) . . . . ?
C7 C8 C9 C10 0.6(3) . . . . ?
C8 C7 C12 C11 -0.5(3) . . . . ?
C8 C9 C10 C11 0.8(4) . . . . ?
C9 C10 C11 C12 -2.1(3) . . . . ?
C10 C11 C12 C7 2.0(3) . . . . ?
C12 C7 C8 C9 -0.7(3) . . . . ?
C13 C14 C15 C16 -0.9(3) . . . . ?
C13 C14 C15 C19 178.3(2) . . . . ?
C14 C13 C18 N1 179.7(2) . . . . ?
C14 C13 C18 C17 -0.1(3) . . . . ?
C14 C15 C16 C17 -0.2(3) . . . . ?
C14 C15 C19 C20 -143.5(2) . . . . ?
C14 C15 C19 C24 38.4(3) . . . . ?
C15 C16 C17 C18 1.1(3) . . . . ?
C15 C19 C20 C21 -178.24(18) . . . . ?
C15 C19 C24 C23 175.64(18) . . . . ?
C16 C15 C19 C20 35.8(3) . . . . ?
C16 C15 C19 C24 -142.4(2) . . . . ?
C16 C17 C18 N1 179.2(2) . . . . ?
C16 C17 C18 C13 -1.0(3) . . . . ?
C18 N1 C1 C2 -40.3(3) . . . . ?
C18 N1 C1 C6 138.7(2) . . . . ?
C18 N1 C7 C8 -29.4(3) . . . . ?
C18 N1 C7 C12 149.90(19) . . . . ?
C18 C13 C14 C15 1.1(3) . . . . ?
C19 C15 C16 C17 -179.4(2) . . . . ?
C19 C20 C21 C22 1.3(3) . . . . ?
C20 C19 C24 C23 -2.5(3) . . . . ?
C20 C21 C22 S1 178.20(15) . . . . ?
C20 C21 C22 C23 0.0(3) . . . . ?
C21 C22 C23 C23 176.5(2) . . . 2_656 ?
C21 C22 C23 C24 -2.5(3) . . . . ?
C22 S1 C22 C21 -177.6(2) 2_656 . . . ?
C22 S1 C22 C23 0.74(10) 2_656 . . . ?
C22 C23 C24 C19 3.8(3) . . . . ?
C23 C23 C24 C19 -175.0(2) 2_656 . . . ?
C24 C19 C20 C21 0.0(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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.646
_oxdiff_exptl_absorpt_empirical_full_min 0.651
####################################################################### 
# 
# 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_2tpa
_database_code_depnum_ccdc_archive 'CCDC 2325253'
loop_
_audit_author_name
_audit_author_address
'GONG JIANYE'
;Inner Mongolia University
China
;
_audit_update_record             
;
2024-01-13 deposited with the CCDC.	2024-07-11 downloaded from the CCDC.
;
_audit_creation_date             2021-12-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H34 N2 O S'
_chemical_formula_sum            'C48 H34 N2 O S'
_chemical_formula_weight         686.83
_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      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   14.3196(16)
_cell_length_b                   17.8821(17)
_cell_length_c                   14.0725(16)
_cell_angle_alpha                90
_cell_angle_beta                 104.757(12)
_cell_angle_gamma                90
_cell_volume                     3484.6(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1379
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      23.9300
_cell_measurement_theta_min      2.1150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56161
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.13
_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  0.0515
_diffrn_reflns_av_unetI/netI     0.1002
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7718
_diffrn_reflns_point_group_measured_fraction_full 0.790
_diffrn_reflns_point_group_measured_fraction_max 0.790
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.140
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(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 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    -95.00  77.00   1.00   10.00    --  -11.35   0.00-120.00  172
  2  ω     67.00  93.00   1.00   10.00    --   11.90-178.00 120.00   26
;
_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      0.0293340500
_diffrn_orient_matrix_UB_12      0.0310760500
_diffrn_orient_matrix_UB_13      -0.0044695000
_diffrn_orient_matrix_UB_21      -0.0049263500
_diffrn_orient_matrix_UB_22      0.0141003500
_diffrn_orient_matrix_UB_23      0.0456118000
_diffrn_orient_matrix_UB_31      0.0416922500
_diffrn_orient_matrix_UB_32      -0.0202186500
_diffrn_orient_matrix_UB_33      0.0248504000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.578
_reflns_Friedel_fraction_full    0.580
_reflns_Friedel_fraction_max     0.580
_reflns_number_gt                3083
_reflns_number_total             4844
_reflns_odcompleteness_completeness 99.95
_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 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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 
;
 Flack x determined using 816 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.4(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         4844
_refine_ls_number_restraints     437
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0708
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0506P)²+7.5162P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1829
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 S1, O1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
S1 \\sim O1: within 2A with sigma of 0.0002 and sigma for terminal atoms of
0.0004 within 2A
Uanis(S1) = Uanis(O1)
4. Rigid body (RIGU) restrains
 C29, S1, O1, C22, C30, C21, C23, C25, C20, H23, C24, C26, C28, H29, C19, H20,
 H24, H26, C27, H28, C16, C31, C15, C17, C32, C36, C14, H15, H17, C18, H32, C33,
  C35, H36, C13, H14, H18, H33, C34, H35, N1, N2, C1, C7, C37, C43, C2, C6, C8,
 C11, C38, C42, C44, C48, H2, C3, C5, H6, H8, C9, H11, C12, H38, C39, C41, H42,
 H44, C45, C47, H48, H3, C4, H5, H9, C10, H12, H39, C40, H41, H45, C46, H47, H4,
  H10, H40, H46
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C23(H23), C24(H24),
  C26(H26), C28(H28), C29(H29), C32(H32), C33(H33), C35(H35), C36(H36),
 C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46),
  C47(H47), C48(H48)
;
_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 0.5163(2) -0.01737(6) 0.50032(18) 0.07197(17) Uani 1 1 d . U . . .
O1 O 0.4584(3) -0.07064(17) 0.5158(3) 0.07197(17) Uani 1 1 d . U . . .
N1 N 0.3242(3) 0.4098(2) 0.0015(3) 0.0383(9) Uani 1 1 d . . . . .
N2 N 0.6949(3) 0.4099(2) 0.9958(3) 0.0346(9) Uani 1 1 d . . . . .
C1 C 0.3558(3) 0.4845(2) 0.0290(3) 0.0284(9) Uani 1 1 d . . . . .
C2 C 0.4430(3) 0.4984(3) 0.0972(4) 0.0410(11) Uani 1 1 d . . . . .
H2 H 0.482880 0.459249 0.126348 0.049 Uiso 1 1 calc R U . . .
C3 C 0.4686(4) 0.5710(3) 0.1204(4) 0.0491(14) Uani 1 1 d . . . . .
H3 H 0.524886 0.580694 0.168923 0.059 Uiso 1 1 calc R U . . .
C4 C 0.4159(4) 0.6282(3) 0.0760(4) 0.0512(12) Uani 1 1 d . . . . .
H4 H 0.438276 0.676728 0.090569 0.061 Uiso 1 1 calc R U . . .
C5 C 0.3290(3) 0.6167(3) 0.0090(4) 0.0442(11) Uani 1 1 d . . . . .
H5 H 0.291623 0.657184 -0.019742 0.053 Uiso 1 1 calc R U . . .
C6 C 0.2963(3) 0.5421(3) -0.0163(4) 0.0370(12) Uani 1 1 d . . . . .
H6 H 0.237504 0.532623 -0.061143 0.044 Uiso 1 1 calc R U . . .
C7 C 0.2810(3) 0.3907(2) -0.0994(3) 0.0269(8) Uani 1 1 d . . . . .
C8 C 0.2117(3) 0.3338(3) -0.1200(4) 0.0349(9) Uani 1 1 d . . . . .
H8 H 0.193494 0.309535 -0.069078 0.042 Uiso 1 1 calc R U . . .
C9 C 0.1707(3) 0.3142(3) -0.2157(3) 0.0385(10) Uani 1 1 d . . . . .
H9 H 0.125019 0.276091 -0.230103 0.046 Uiso 1 1 calc R U . . .
C10 C 0.1980(3) 0.3516(3) -0.2915(4) 0.0413(9) Uani 1 1 d . . . . .
H10 H 0.170446 0.338780 -0.356650 0.050 Uiso 1 1 calc R U . . .
C11 C 0.3082(3) 0.4275(3) -0.1746(3) 0.0388(10) Uani 1 1 d . . . . .
H11 H 0.354498 0.465174 -0.161019 0.047 Uiso 1 1 calc R U . . .
C12 C 0.2655(4) 0.4072(3) -0.2689(3) 0.0386(10) Uani 1 1 d . . . . .
H12 H 0.282952 0.432036 -0.319875 0.046 Uiso 1 1 calc R U . . .
C13 C 0.3497(3) 0.3519(3) 0.0735(3) 0.0329(8) Uani 1 1 d . . . . .
C14 C 0.3296(3) 0.3597(2) 0.1642(3) 0.0281(9) Uani 1 1 d . . . . .
H14 H 0.298972 0.402394 0.178895 0.034 Uiso 1 1 calc R U . . .
C15 C 0.3562(3) 0.3018(2) 0.2341(3) 0.0320(9) Uani 1 1 d . . . . .
H15 H 0.344594 0.306933 0.295875 0.038 Uiso 1 1 calc R U . . .
C16 C 0.4010(3) 0.2353(2) 0.2105(3) 0.0307(8) Uani 1 1 d . . . . .
C17 C 0.4165(3) 0.2300(3) 0.1173(3) 0.0374(10) Uani 1 1 d . . . . .
H17 H 0.443247 0.186549 0.099398 0.045 Uiso 1 1 calc R U . . .
C18 C 0.3931(3) 0.2878(3) 0.0510(3) 0.0359(10) Uani 1 1 d . . . . .
H18 H 0.406777 0.283505 -0.009935 0.043 Uiso 1 1 calc R U . . .
C19 C 0.4224(3) 0.1730(2) 0.2819(3) 0.0283(9) Uani 1 1 d . . . . .
C20 C 0.4591(3) 0.1852(2) 0.3817(3) 0.0281(10) Uani 1 1 d . . . . .
H20 H 0.462818 0.233726 0.406299 0.034 Uiso 1 1 calc R U . . .
C21 C 0.4908(3) 0.1251(2) 0.4462(3) 0.0281(9) Uani 1 1 d . . . . .
C22 C 0.4759(3) 0.0552(2) 0.4073(3) 0.0354(11) Uani 1 1 d . . . . .
C23 C 0.4350(3) 0.0406(3) 0.3099(3) 0.0361(11) Uani 1 1 d . . . . .
H23 H 0.422337 -0.007972 0.286547 0.043 Uiso 1 1 calc R U . . .
C24 C 0.4140(3) 0.1009(2) 0.2492(3) 0.0336(11) Uani 1 1 d . . . . .
H24 H 0.392830 0.092553 0.181857 0.040 Uiso 1 1 calc R U . . .
C25 C 0.5354(3) 0.1260(2) 0.5530(3) 0.0280(9) Uani 1 1 d . . . . .
C26 C 0.5583(3) 0.1857(2) 0.6145(3) 0.0275(10) Uani 1 1 d . . . . .
H26 H 0.551208 0.234084 0.589541 0.033 Uiso 1 1 calc R U . . .
C27 C 0.5927(3) 0.1737(2) 0.7162(3) 0.0272(9) Uani 1 1 d . . . . .
C28 C 0.6051(3) 0.0989(2) 0.7532(3) 0.0362(12) Uani 1 1 d . . . . .
H28 H 0.629255 0.090459 0.820152 0.043 Uiso 1 1 calc R U . . .
C29 C 0.5810(4) 0.0389(3) 0.6888(3) 0.0395(12) Uani 1 1 d . . . . .
H29 H 0.586696 -0.009709 0.713041 0.047 Uiso 1 1 calc R U . . .
C30 C 0.5489(3) 0.0514(2) 0.5898(3) 0.0303(10) Uani 1 1 d . . . . .
C31 C 0.6204(3) 0.2372(2) 0.7873(3) 0.0256(8) Uani 1 1 d . . . . .
C32 C 0.5978(3) 0.2300(2) 0.8789(3) 0.0320(9) Uani 1 1 d . . . . .
H32 H 0.565530 0.187798 0.892547 0.038 Uiso 1 1 calc R U . . .
C33 C 0.6241(3) 0.2866(2) 0.9486(3) 0.0353(10) Uani 1 1 d . . . . .
H33 H 0.612528 0.280673 1.010311 0.042 Uiso 1 1 calc R U . . .
C34 C 0.6675(3) 0.3519(2) 0.9270(3) 0.0287(8) Uani 1 1 d . . . . .
C35 C 0.6846(3) 0.3583(2) 0.8348(3) 0.0357(10) Uani 1 1 d . . . . .
H35 H 0.713349 0.401500 0.818881 0.043 Uiso 1 1 calc R U . . .
C36 C 0.6600(3) 0.3024(2) 0.7667(3) 0.0320(9) Uani 1 1 d . . . . .
H36 H 0.670610 0.309138 0.704798 0.038 Uiso 1 1 calc R U . . .
C37 C 0.7374(3) 0.3912(3) 1.0951(3) 0.0339(8) Uani 1 1 d . . . . .
C38 C 0.7126(3) 0.4277(3) 1.1721(3) 0.0350(10) Uani 1 1 d . . . . .
H38 H 0.667006 0.465887 1.158168 0.042 Uiso 1 1 calc R U . . .
C39 C 0.7545(4) 0.4085(3) 1.2708(4) 0.0458(10) Uani 1 1 d . . . . .
H39 H 0.736457 0.433234 1.321556 0.055 Uiso 1 1 calc R U . . .
C40 C 0.8227(3) 0.3525(3) 1.2908(3) 0.0396(9) Uani 1 1 d . . . . .
H40 H 0.851887 0.339874 1.355661 0.048 Uiso 1 1 calc R U . . .
C41 C 0.8475(4) 0.3158(3) 1.2169(3) 0.0411(11) Uani 1 1 d . . . . .
H41 H 0.891675 0.276637 1.231291 0.049 Uiso 1 1 calc R U . . .
C42 C 0.8071(3) 0.3362(3) 1.1183(3) 0.0354(9) Uani 1 1 d . . . . .
H42 H 0.827591 0.312415 1.068340 0.042 Uiso 1 1 calc R U . . .
C43 C 0.6643(3) 0.4833(3) 0.9713(3) 0.0346(10) Uani 1 1 d . . . . .
C44 C 0.5784(3) 0.4971(3) 0.9022(3) 0.0378(11) Uani 1 1 d . . . . .
H44 H 0.541056 0.457117 0.871693 0.045 Uiso 1 1 calc R U . . .
C45 C 0.5464(4) 0.5705(3) 0.8772(4) 0.0466(13) Uani 1 1 d . . . . .
H45 H 0.487106 0.579059 0.832741 0.056 Uiso 1 1 calc R U . . .
C46 C 0.6051(4) 0.6307(3) 0.9204(4) 0.0457(11) Uani 1 1 d . . . . .
H46 H 0.587189 0.679776 0.902648 0.055 Uiso 1 1 calc R U . . .
C47 C 0.6891(4) 0.6153(3) 0.9889(4) 0.0482(12) Uani 1 1 d . . . . .
H47 H 0.727322 0.654575 1.020376 0.058 Uiso 1 1 calc R U . . .
C48 C 0.7171(4) 0.5456(2) 1.0115(4) 0.0437(13) Uani 1 1 d . . . . .
H48 H 0.775857 0.538056 1.057257 0.052 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 1.317(4) . ?
S1 C22 1.829(5) . ?
S1 C30 1.736(5) . ?
N1 C1 1.433(6) . ?
N1 C7 1.438(5) . ?
N1 C13 1.429(6) . ?
N2 C34 1.404(5) . ?
N2 C37 1.415(6) . ?
N2 C43 1.400(6) . ?
C1 C2 1.390(6) . ?
C1 C6 1.384(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.365(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.329(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.372(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.428(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.398(6) . ?
C7 C11 1.385(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.372(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.396(7) . ?
C10 H10 0.9300 . ?
C10 C12 1.367(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.362(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.385(7) . ?
C13 C18 1.379(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.412(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.429(6) . ?
C16 C17 1.388(7) . ?
C16 C19 1.480(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.374(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.386(6) . ?
C19 C24 1.363(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.406(6) . ?
C21 C22 1.359(6) . ?
C21 C25 1.475(5) . ?
C22 C23 1.371(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.362(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.360(6) . ?
C25 C30 1.428(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.406(6) . ?
C27 C28 1.429(6) . ?
C27 C31 1.499(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.390(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.370(6) . ?
C31 C32 1.413(6) . ?
C31 C36 1.359(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.393(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.393(6) . ?
C34 C35 1.385(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.367(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.386(7) . ?
C37 C42 1.380(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.408(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.377(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.353(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.409(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.383(6) . ?
C43 C48 1.384(6) . ?
C44 H44 0.9300 . ?
C44 C45 1.404(7) . ?
C45 H45 0.9300 . ?
C45 C46 1.406(7) . ?
C46 H46 0.9300 . ?
C46 C47 1.364(7) . ?
C47 H47 0.9300 . ?
C47 C48 1.323(7) . ?
C48 H48 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
O1 S1 C22 122.3(3) . . ?
O1 S1 C30 117.2(3) . . ?
C30 S1 C22 89.70(18) . . ?
C1 N1 C7 121.0(4) . . ?
C13 N1 C1 118.6(3) . . ?
C13 N1 C7 119.8(4) . . ?
C34 N2 C37 118.8(4) . . ?
C43 N2 C34 120.5(3) . . ?
C43 N2 C37 119.6(4) . . ?
C2 C1 N1 121.3(4) . . ?
C6 C1 N1 117.0(4) . . ?
C6 C1 C2 121.7(4) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.3(4) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.2(5) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.0(5) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(4) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 117.1(4) . . ?
C1 C6 H6 121.5 . . ?
C5 C6 H6 121.5 . . ?
C8 C7 N1 118.8(4) . . ?
C11 C7 N1 120.5(4) . . ?
C11 C7 C8 120.7(4) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.6(5) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.6(4) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 120.3 . . ?
C12 C10 C9 119.4(4) . . ?
C12 C10 H10 120.3 . . ?
C7 C11 H11 120.8 . . ?
C12 C11 C7 118.3(4) . . ?
C12 C11 H11 120.8 . . ?
C10 C12 H12 118.8 . . ?
C11 C12 C10 122.4(5) . . ?
C11 C12 H12 118.8 . . ?
C14 C13 N1 120.4(4) . . ?
C18 C13 N1 119.2(4) . . ?
C18 C13 C14 120.5(4) . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 119.1(4) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(4) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C19 119.8(4) . . ?
C17 C16 C15 117.7(4) . . ?
C17 C16 C19 122.3(4) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.4(4) . . ?
C18 C17 H17 119.3 . . ?
C13 C18 H18 119.5 . . ?
C17 C18 C13 120.9(5) . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C16 121.9(4) . . ?
C24 C19 C16 119.8(4) . . ?
C24 C19 C20 118.1(4) . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(4) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C25 129.2(4) . . ?
C22 C21 C20 116.9(4) . . ?
C22 C21 C25 113.9(4) . . ?
C21 C22 S1 112.0(3) . . ?
C21 C22 C23 124.1(4) . . ?
C23 C22 S1 123.9(3) . . ?
C22 C23 H23 121.7 . . ?
C22 C23 C24 116.5(4) . . ?
C24 C23 H23 121.7 . . ?
C19 C24 C23 123.4(4) . . ?
C19 C24 H24 118.3 . . ?
C23 C24 H24 118.3 . . ?
C26 C25 C21 129.0(4) . . ?
C26 C25 C30 120.9(4) . . ?
C30 C25 C21 110.0(4) . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.6(4) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 C28 119.5(4) . . ?
C26 C27 C31 121.9(4) . . ?
C28 C27 C31 118.6(4) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.9(4) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.1(4) . . ?
C30 C29 H29 120.0 . . ?
C25 C30 S1 114.4(3) . . ?
C29 C30 S1 125.6(3) . . ?
C29 C30 C25 120.0(4) . . ?
C32 C31 C27 117.2(4) . . ?
C36 C31 C27 124.2(4) . . ?
C36 C31 C32 118.6(4) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.5(4) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.7(4) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 N2 122.0(4) . . ?
C35 C34 N2 120.0(4) . . ?
C35 C34 C33 117.9(4) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 C34 121.4(4) . . ?
C36 C35 H35 119.3 . . ?
C31 C36 C35 121.6(5) . . ?
C31 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C38 C37 N2 122.0(4) . . ?
C42 C37 N2 120.3(4) . . ?
C42 C37 C38 117.8(4) . . ?
C37 C38 H38 119.1 . . ?
C37 C38 C39 121.8(4) . . ?
C39 C38 H38 119.1 . . ?
C38 C39 H39 120.6 . . ?
C40 C39 C38 118.7(5) . . ?
C40 C39 H39 120.7 . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.6(4) . . ?
C41 C40 H40 119.7 . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.6(5) . . ?
C42 C41 H41 119.7 . . ?
C37 C42 C41 120.5(5) . . ?
C37 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C44 C43 N2 120.5(4) . . ?
C44 C43 C48 116.0(4) . . ?
C48 C43 N2 123.4(4) . . ?
C43 C44 H44 119.4 . . ?
C43 C44 C45 121.2(4) . . ?
C45 C44 H44 119.4 . . ?
C44 C45 H45 120.4 . . ?
C44 C45 C46 119.1(4) . . ?
C46 C45 H45 120.4 . . ?
C45 C46 H46 120.9 . . ?
C47 C46 C45 118.2(5) . . ?
C47 C46 H46 120.9 . . ?
C46 C47 H47 119.4 . . ?
C48 C47 C46 121.2(5) . . ?
C48 C47 H47 119.4 . . ?
C43 C48 H48 118.0 . . ?
C47 C48 C43 124.0(5) . . ?
C47 C48 H48 118.0 . . ?

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 C22 C23 C24 -176.3(4) . . . . ?
O1 S1 C22 C21 124.1(4) . . . . ?
O1 S1 C22 C23 -55.7(6) . . . . ?
O1 S1 C30 C25 -129.5(4) . . . . ?
O1 S1 C30 C29 47.5(6) . . . . ?
N1 C1 C2 C3 -179.7(5) . . . . ?
N1 C1 C6 C5 -178.3(4) . . . . ?
N1 C7 C8 C9 -179.0(4) . . . . ?
N1 C7 C11 C12 179.7(4) . . . . ?
N1 C13 C14 C15 -179.6(4) . . . . ?
N1 C13 C18 C17 -178.3(4) . . . . ?
N2 C34 C35 C36 179.1(4) . . . . ?
N2 C37 C38 C39 179.4(4) . . . . ?
N2 C37 C42 C41 -178.0(4) . . . . ?
N2 C43 C44 C45 179.6(5) . . . . ?
N2 C43 C48 C47 179.9(5) . . . . ?
C1 N1 C7 C8 -149.2(4) . . . . ?
C1 N1 C7 C11 31.4(6) . . . . ?
C1 N1 C13 C14 52.8(6) . . . . ?
C1 N1 C13 C18 -128.2(5) . . . . ?
C1 C2 C3 C4 -3.9(9) . . . . ?
C2 C1 C6 C5 1.0(7) . . . . ?
C2 C3 C4 C5 4.6(9) . . . . ?
C3 C4 C5 C6 -2.4(9) . . . . ?
C4 C5 C6 C1 -0.4(8) . . . . ?
C6 C1 C2 C3 1.0(8) . . . . ?
C7 N1 C1 C2 -137.8(5) . . . . ?
C7 N1 C1 C6 41.5(6) . . . . ?
C7 N1 C13 C14 -136.6(4) . . . . ?
C7 N1 C13 C18 42.4(6) . . . . ?
C7 C8 C9 C10 -0.6(7) . . . . ?
C7 C11 C12 C10 -0.7(7) . . . . ?
C8 C7 C11 C12 0.3(7) . . . . ?
C8 C9 C10 C12 0.2(7) . . . . ?
C9 C10 C12 C11 0.4(8) . . . . ?
C11 C7 C8 C9 0.3(7) . . . . ?
C13 N1 C1 C2 32.7(7) . . . . ?
C13 N1 C1 C6 -148.0(5) . . . . ?
C13 N1 C7 C8 40.5(6) . . . . ?
C13 N1 C7 C11 -138.9(5) . . . . ?
C13 C14 C15 C16 -1.6(6) . . . . ?
C14 C13 C18 C17 0.6(6) . . . . ?
C14 C15 C16 C17 -0.3(6) . . . . ?
C14 C15 C16 C19 -175.8(4) . . . . ?
C15 C16 C17 C18 2.4(6) . . . . ?
C15 C16 C19 C20 -41.4(6) . . . . ?
C15 C16 C19 C24 144.3(4) . . . . ?
C16 C17 C18 C13 -2.7(7) . . . . ?
C16 C19 C20 C21 -171.5(4) . . . . ?
C16 C19 C24 C23 178.1(4) . . . . ?
C17 C16 C19 C20 143.3(5) . . . . ?
C17 C16 C19 C24 -31.0(6) . . . . ?
C18 C13 C14 C15 1.5(6) . . . . ?
C19 C16 C17 C18 177.8(4) . . . . ?
C19 C20 C21 C22 -5.5(7) . . . . ?
C19 C20 C21 C25 177.3(4) . . . . ?
C20 C19 C24 C23 3.5(7) . . . . ?
C20 C21 C22 S1 -177.7(4) . . . . ?
C20 C21 C22 C23 2.0(7) . . . . ?
C20 C21 C25 C26 -1.5(7) . . . . ?
C20 C21 C25 C30 175.4(5) . . . . ?
C21 C22 C23 C24 3.9(8) . . . . ?
C21 C25 C26 C27 174.3(4) . . . . ?
C21 C25 C30 S1 3.2(5) . . . . ?
C21 C25 C30 C29 -173.9(4) . . . . ?
C22 S1 C30 C25 -2.8(4) . . . . ?
C22 S1 C30 C29 174.2(4) . . . . ?
C22 C21 C25 C26 -178.7(5) . . . . ?
C22 C21 C25 C30 -1.9(5) . . . . ?
C22 C23 C24 C19 -6.9(7) . . . . ?
C24 C19 C20 C21 2.9(7) . . . . ?
C25 C21 C22 S1 -0.1(5) . . . . ?
C25 C21 C22 C23 179.6(4) . . . . ?
C25 C26 C27 C28 1.4(7) . . . . ?
C25 C26 C27 C31 179.1(4) . . . . ?
C26 C25 C30 S1 -179.7(4) . . . . ?
C26 C25 C30 C29 3.2(7) . . . . ?
C26 C27 C28 C29 -1.5(7) . . . . ?
C26 C27 C31 C32 142.5(4) . . . . ?
C26 C27 C31 C36 -33.4(6) . . . . ?
C27 C28 C29 C30 2.5(8) . . . . ?
C27 C31 C32 C33 178.4(4) . . . . ?
C27 C31 C36 C35 -179.4(4) . . . . ?
C28 C27 C31 C32 -39.8(6) . . . . ?
C28 C27 C31 C36 144.4(5) . . . . ?
C28 C29 C30 S1 179.9(4) . . . . ?
C28 C29 C30 C25 -3.3(7) . . . . ?
C30 S1 C22 C21 1.6(4) . . . . ?
C30 S1 C22 C23 -178.1(4) . . . . ?
C30 C25 C26 C27 -2.2(7) . . . . ?
C31 C27 C28 C29 -179.3(4) . . . . ?
C31 C32 C33 C34 3.6(6) . . . . ?
C32 C31 C36 C35 4.8(6) . . . . ?
C32 C33 C34 N2 -180.0(4) . . . . ?
C32 C33 C34 C35 -0.7(6) . . . . ?
C33 C34 C35 C36 -0.2(6) . . . . ?
C34 N2 C37 C38 -137.6(5) . . . . ?
C34 N2 C37 C42 43.6(6) . . . . ?
C34 N2 C43 C44 28.4(7) . . . . ?
C34 N2 C43 C48 -150.2(5) . . . . ?
C34 C35 C36 C31 -2.0(7) . . . . ?
C36 C31 C32 C33 -5.6(6) . . . . ?
C37 N2 C34 C33 40.5(6) . . . . ?
C37 N2 C34 C35 -138.7(4) . . . . ?
C37 N2 C43 C44 -139.3(5) . . . . ?
C37 N2 C43 C48 42.0(7) . . . . ?
C37 C38 C39 C40 0.7(7) . . . . ?
C38 C37 C42 C41 3.1(7) . . . . ?
C38 C39 C40 C41 -1.2(7) . . . . ?
C39 C40 C41 C42 2.7(8) . . . . ?
C40 C41 C42 C37 -3.7(7) . . . . ?
C42 C37 C38 C39 -1.7(7) . . . . ?
C43 N2 C34 C33 -127.3(5) . . . . ?
C43 N2 C34 C35 53.5(6) . . . . ?
C43 N2 C37 C38 30.3(7) . . . . ?
C43 N2 C37 C42 -148.5(5) . . . . ?
C43 C44 C45 C46 2.8(8) . . . . ?
C44 C43 C48 C47 1.2(9) . . . . ?
C44 C45 C46 C47 -3.3(8) . . . . ?
C45 C46 C47 C48 2.9(9) . . . . ?
C46 C47 C48 C43 -1.9(9) . . . . ?
C48 C43 C44 C45 -1.7(8) . . . . ?

_olex2_date_sample_data_collection 2021-12-13
_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 3.469
_oxdiff_exptl_absorpt_empirical_full_min 0.552
