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

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

data_hq_3
_database_code_depnum_ccdc_archive 'CCDC 2475677'
loop_
_audit_author_name
_audit_author_address
dd
;fbdb
China
;
_audit_update_record             
;
2025-07-24 deposited with the CCDC.	2026-04-24 downloaded from the CCDC.
;
_audit_creation_date             2025-07-24
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H25 N3 O3 S'
_chemical_formula_sum            'C30 H25 N3 O3 S'
_chemical_formula_weight         507.59
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'CH O N S Ni P F'
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                   7.63797(4)
_cell_length_b                   13.05510(8)
_cell_length_c                   25.73785(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2566.44(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21335
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      73.0660
_cell_measurement_theta_min      3.7940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.421
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_av_unetI/netI     0.0118
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            26093
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.280
_diffrn_reflns_theta_min         3.797
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     44.00  72.00   0.50    0.05    --   30.00  22.00  15.25   56
  2  ω     55.00 103.00   0.50    0.05    --   62.30  15.00  30.00   96
  3  ω     89.00 117.00   0.50    0.05    --   75.65  19.00   8.87   56
  4  ω     53.00 102.00   0.50    0.05    --   62.00  12.00  -5.55   98
  5  ω     55.00 102.00   0.50    0.05    --   62.30  15.00 120.00   94
  6  ω     77.00 116.00   0.50    0.05    --   75.65  18.00 -54.93   78
  7  ω     44.00 101.00   0.50    0.05    --   71.32  11.00-103.00  114
  8  ω     67.00 101.00   0.50    0.05    --   62.30  11.00-103.00   68
  9  ω     92.00 117.00   0.50    0.05    --   75.65  24.00-108.76   50
 10  ω     74.00 102.00   0.50    0.05    --   74.27  15.00-180.00   56
 11  ω     47.00 101.00   0.50    0.05    --   74.27  11.00-103.00  108
 12  ω     34.00  84.00   0.50    0.05    --   71.32-120.00 -84.00  100
 13  ω     25.00  78.00   0.50    0.05    --   62.30-125.00-150.00  106
 14  ω     25.00  78.00   0.50    0.05    --   62.30-125.00   9.00  106
 15  ω     52.00  78.00   0.50    0.05    --   62.30-125.00 -30.00   52
 16  ω     35.00  87.00   0.50    0.05    --   71.32-125.00   9.00  104
 17  ω     37.00  90.00   0.50    0.05    --   74.27-125.00   9.00  106
 18  ω     49.00  76.00   0.50    0.05    --   62.30-125.00  90.00   54
 19  ω     59.00  90.00   0.50    0.05    --   74.27-125.00  90.00   62
 20  ω     25.00  78.00   0.50    0.05    --   62.30-125.00 120.00  106
 21  ω     25.00  78.00   0.50    0.05    --   62.30-125.00  60.00  106
 22  ω     43.00  90.00   0.50    0.05    --   74.27-125.00  30.00   94
 23  ω     45.00  90.00   0.50    0.05    --   74.27-125.00  60.00   90
 24  ω     57.00  90.00   0.50    0.05    --   74.27-125.00   0.00   66
 25  ω     37.00  90.00   0.50    0.05    --   74.27-125.00 -30.00  106
 26  ω     47.00  73.00   0.50    0.05    --   71.32-125.00 -60.00   52
 27  ω     37.00  87.00   0.50    0.05    --   74.27-120.00 -84.00  100
 28  ω     25.00  75.00   0.50    0.05    --   62.30-120.00 -84.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0279935000
_diffrn_orient_matrix_UB_12      0.0785162000
_diffrn_orient_matrix_UB_13      0.0439393000
_diffrn_orient_matrix_UB_21      0.0042346000
_diffrn_orient_matrix_UB_22      0.0877287000
_diffrn_orient_matrix_UB_23      -0.0400185000
_diffrn_orient_matrix_UB_31      -0.1995921000
_diffrn_orient_matrix_UB_32      -0.0090796000
_diffrn_orient_matrix_UB_33      -0.0070460000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.727
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.938
_reflns_number_gt                4867
_reflns_number_total             4930
_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 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.143a 64-bit (release 25-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details 
;
 Flack x determined using 2029 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(3)
_refine_ls_extinction_coef       0.0023(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         4930
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0238
_refine_ls_restrained_S_all      1.036
_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)+(0.0385P)²+0.4797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0650
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C11(H11), C18(H18)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 1.01659(5) 0.48316(3) 0.67176(2) 0.02199(11) Uani 1 1 d . . . . .
O1 O 0.15365(19) 0.22166(11) 0.64252(7) 0.0413(4) Uani 1 1 d . . . . .
H1 H 0.204658 0.278656 0.641928 0.062 Uiso 1 1 calc R U . . .
O2 O 1.02518(17) 0.44899(9) 0.72463(5) 0.0298(3) Uani 1 1 d . . . . .
O3 O 1.15785(16) 0.45991(10) 0.63707(5) 0.0299(3) Uani 1 1 d . . . . .
N1 N 0.47934(18) 0.27906(10) 0.67119(5) 0.0226(3) Uani 1 1 d . . . . .
N2 N 0.55423(19) 0.48473(11) 0.65469(5) 0.0235(3) Uani 1 1 d . . . . .
H2 H 0.447(3) 0.4639(17) 0.6621(8) 0.029(5) Uiso 1 1 d . . . . .
N3 N 0.83979(18) 0.43269(10) 0.64618(5) 0.0199(3) Uani 1 1 d . . . . .
C1 C 0.4367(2) 0.17745(13) 0.67526(6) 0.0234(3) Uani 1 1 d . . . . .
C2 C 0.2657(2) 0.14917(14) 0.65942(7) 0.0291(4) Uani 1 1 d . . . . .
C3 C 0.2151(3) 0.04832(15) 0.66170(7) 0.0344(4) Uani 1 1 d . . . . .
H3 H 0.100550 0.029181 0.651046 0.041 Uiso 1 1 calc R U . . .
C4 C 0.3321(3) -0.02655(14) 0.67975(8) 0.0360(4) Uani 1 1 d . . . . .
H4 H 0.295731 -0.096091 0.680998 0.043 Uiso 1 1 calc R U . . .
C5 C 0.4972(3) -0.00145(14) 0.69555(7) 0.0350(4) Uani 1 1 d . . . . .
H5 H 0.574077 -0.053102 0.708009 0.042 Uiso 1 1 calc R U . . .
C6 C 0.5537(3) 0.10193(14) 0.69332(7) 0.0286(4) Uani 1 1 d . . . . .
C7 C 0.7224(3) 0.13591(15) 0.70800(8) 0.0361(5) Uani 1 1 d . . . . .
H7 H 0.805788 0.088550 0.721169 0.043 Uiso 1 1 calc R U . . .
C8 C 0.7650(3) 0.23683(15) 0.70319(8) 0.0330(4) Uani 1 1 d . . . . .
H8 H 0.878538 0.260208 0.712511 0.040 Uiso 1 1 calc R U . . .
C9 C 0.6380(2) 0.30654(13) 0.68412(6) 0.0232(3) Uani 1 1 d . . . . .
C10 C 0.6835(2) 0.42038(12) 0.67986(6) 0.0222(3) Uani 1 1 d . . . . .
H10 H 0.709566 0.448168 0.715226 0.027 Uiso 1 1 calc R U . . .
C11 C 0.5821(2) 0.47219(13) 0.59857(6) 0.0227(3) Uani 1 1 d . . . . .
H11 H 0.536395 0.404318 0.586730 0.027 Uiso 1 1 calc R U . . .
C12 C 0.4958(2) 0.55788(13) 0.56855(7) 0.0257(3) Uani 1 1 d . . . . .
C13 C 0.5163(2) 0.65930(13) 0.58441(7) 0.0301(4) Uani 1 1 d . . . . .
H13 H 0.584638 0.674387 0.614279 0.036 Uiso 1 1 calc R U . . .
C14 C 0.4377(3) 0.73844(16) 0.55695(9) 0.0373(5) Uani 1 1 d . . . . .
H14 H 0.452591 0.807300 0.568035 0.045 Uiso 1 1 calc R U . . .
C15 C 0.3379(3) 0.71718(17) 0.51358(9) 0.0436(5) Uani 1 1 d . . . . .
H15 H 0.284782 0.771306 0.494589 0.052 Uiso 1 1 calc R U . . .
C16 C 0.3155(3) 0.61702(19) 0.49794(9) 0.0482(6) Uani 1 1 d . . . . .
H16 H 0.246091 0.602305 0.468238 0.058 Uiso 1 1 calc R U . . .
C17 C 0.3938(3) 0.53731(16) 0.52527(8) 0.0376(5) Uani 1 1 d . . . . .
H17 H 0.377331 0.468546 0.514229 0.045 Uiso 1 1 calc R U . . .
C18 C 0.7846(2) 0.47458(13) 0.59492(6) 0.0208(3) Uani 1 1 d . . . . .
H18 H 0.822109 0.547889 0.593276 0.025 Uiso 1 1 calc R U . . .
C19 C 0.8635(2) 0.41959(13) 0.54899(6) 0.0236(3) Uani 1 1 d . . . . .
C20 C 0.8786(3) 0.47138(15) 0.50201(7) 0.0336(4) Uani 1 1 d . . . . .
H20 H 0.836911 0.539724 0.499222 0.040 Uiso 1 1 calc R U . . .
C21 C 0.9538(3) 0.42437(18) 0.45920(7) 0.0422(5) Uani 1 1 d . . . . .
H21 H 0.961511 0.460074 0.427121 0.051 Uiso 1 1 calc R U . . .
C22 C 1.0174(3) 0.32576(18) 0.46312(8) 0.0432(5) Uani 1 1 d . . . . .
H22 H 1.070605 0.293850 0.433949 0.052 Uiso 1 1 calc R U . . .
C23 C 1.0034(3) 0.27368(16) 0.50957(8) 0.0407(5) Uani 1 1 d . . . . .
H23 H 1.047648 0.205895 0.512344 0.049 Uiso 1 1 calc R U . . .
C24 C 0.9251(3) 0.31971(14) 0.55230(7) 0.0305(4) Uani 1 1 d . . . . .
H24 H 0.913559 0.282741 0.583913 0.037 Uiso 1 1 calc R U . . .
C25 C 0.9834(2) 0.61696(12) 0.67101(6) 0.0238(3) Uani 1 1 d . . . . .
C26 C 1.0551(3) 0.67557(14) 0.63145(8) 0.0314(4) Uani 1 1 d . . . . .
H26 H 1.131178 0.645657 0.606503 0.038 Uiso 1 1 calc R U . . .
C27 C 1.0131(3) 0.77919(15) 0.62908(8) 0.0390(4) Uani 1 1 d . . . . .
H27 H 1.060462 0.820689 0.602219 0.047 Uiso 1 1 calc R U . . .
C28 C 0.9028(3) 0.82186(14) 0.66566(9) 0.0392(5) Uani 1 1 d . . . . .
H28 H 0.874077 0.892554 0.663630 0.047 Uiso 1 1 calc R U . . .
C29 C 0.8336(3) 0.76263(15) 0.70524(8) 0.0360(4) Uani 1 1 d . . . . .
H29 H 0.759550 0.793042 0.730555 0.043 Uiso 1 1 calc R U . . .
C30 C 0.8722(3) 0.65924(14) 0.70803(7) 0.0292(4) Uani 1 1 d . . . . .
H30 H 0.823545 0.617870 0.734747 0.035 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.4334(12) . ?
S1 O3 1.4330(13) . ?
S1 N3 1.6405(14) . ?
S1 C25 1.7652(16) . ?
O1 H1 0.8400 . ?
O1 C2 1.348(2) . ?
N1 C1 1.370(2) . ?
N1 C9 1.307(2) . ?
N2 H2 0.88(2) . ?
N2 C10 1.449(2) . ?
N2 C11 1.469(2) . ?
N3 C10 1.484(2) . ?
N3 C18 1.489(2) . ?
C1 C2 1.417(3) . ?
C1 C6 1.409(2) . ?
C2 C3 1.374(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.404(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.365(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.418(3) . ?
C6 C7 1.415(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.363(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.418(3) . ?
C9 C10 1.530(2) . ?
C10 H10 1.0000 . ?
C11 H11 1.0000 . ?
C11 C12 1.511(2) . ?
C11 C18 1.550(2) . ?
C12 C13 1.394(3) . ?
C12 C17 1.385(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(3) . ?
C17 H17 0.9500 . ?
C18 H18 1.0000 . ?
C18 C19 1.509(2) . ?
C19 C20 1.390(2) . ?
C19 C24 1.389(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.380(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(2) . ?
C25 C30 1.391(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(3) . ?
C30 H30 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 N3 107.07(7) . . ?
O2 S1 C25 108.96(7) . . ?
O3 S1 O2 119.42(8) . . ?
O3 S1 N3 106.54(7) . . ?
O3 S1 C25 108.11(8) . . ?
N3 S1 C25 105.95(8) . . ?
C2 O1 H1 109.5 . . ?
C9 N1 C1 117.82(14) . . ?
C10 N2 H2 110.8(14) . . ?
C10 N2 C11 106.03(13) . . ?
C11 N2 H2 108.3(14) . . ?
C10 N3 S1 118.12(11) . . ?
C10 N3 C18 109.24(12) . . ?
C18 N3 S1 116.18(11) . . ?
N1 C1 C2 116.70(15) . . ?
N1 C1 C6 123.50(16) . . ?
C6 C1 C2 119.80(16) . . ?
O1 C2 C1 119.67(16) . . ?
O1 C2 C3 120.54(18) . . ?
C3 C2 C1 119.78(18) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.15(19) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.32(18) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.85(18) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 119.09(18) . . ?
C1 C6 C7 116.51(16) . . ?
C7 C6 C5 124.40(18) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.77(17) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.26(18) . . ?
C9 C8 H8 120.4 . . ?
N1 C9 C8 123.12(16) . . ?
N1 C9 C10 117.31(15) . . ?
C8 C9 C10 119.54(16) . . ?
N2 C10 N3 102.96(12) . . ?
N2 C10 C9 116.13(14) . . ?
N2 C10 H10 109.4 . . ?
N3 C10 C9 109.25(13) . . ?
N3 C10 H10 109.4 . . ?
C9 C10 H10 109.4 . . ?
N2 C11 H11 110.4 . . ?
N2 C11 C12 110.92(14) . . ?
N2 C11 C18 101.66(13) . . ?
C12 C11 H11 110.3 . . ?
C12 C11 C18 112.93(14) . . ?
C18 C11 H11 110.4 . . ?
C13 C12 C11 120.28(16) . . ?
C17 C12 C11 120.86(16) . . ?
C17 C12 C13 118.85(16) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.60(18) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.1(2) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.69(19) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(2) . . ?
C17 C16 H16 119.7 . . ?
C12 C17 C16 120.2(2) . . ?
C12 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
N3 C18 C11 102.79(13) . . ?
N3 C18 H18 107.9 . . ?
N3 C18 C19 113.98(13) . . ?
C11 C18 H18 107.9 . . ?
C19 C18 C11 115.89(14) . . ?
C19 C18 H18 107.9 . . ?
C20 C19 C18 118.89(15) . . ?
C24 C19 C18 122.26(16) . . ?
C24 C19 C20 118.83(16) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.69(18) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.07(18) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.73(18) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.43(18) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 120.22(18) . . ?
C19 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C26 C25 S1 119.84(14) . . ?
C26 C25 C30 121.69(17) . . ?
C30 C25 S1 118.23(13) . . ?
C25 C26 H26 120.7 . . ?
C25 C26 C27 118.53(18) . . ?
C27 C26 H26 120.7 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.20(18) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.62(18) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.16(19) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 H30 120.6 . . ?
C29 C30 C25 118.79(18) . . ?
C29 C30 H30 120.6 . . ?

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 N3 C10 N2 117.86(12) . . . . ?
S1 N3 C10 C9 -118.15(13) . . . . ?
S1 N3 C18 C11 -143.95(12) . . . . ?
S1 N3 C18 C19 89.81(15) . . . . ?
S1 C25 C26 C27 173.98(15) . . . . ?
S1 C25 C30 C29 -174.72(15) . . . . ?
O1 C2 C3 C4 -179.48(18) . . . . ?
O2 S1 N3 C10 35.11(13) . . . . ?
O2 S1 N3 C18 167.87(11) . . . . ?
O2 S1 C25 C26 147.15(15) . . . . ?
O2 S1 C25 C30 -38.45(16) . . . . ?
O3 S1 N3 C10 163.95(11) . . . . ?
O3 S1 N3 C18 -63.29(13) . . . . ?
O3 S1 C25 C26 15.94(17) . . . . ?
O3 S1 C25 C30 -169.66(13) . . . . ?
N1 C1 C2 O1 -1.4(2) . . . . ?
N1 C1 C2 C3 179.00(16) . . . . ?
N1 C1 C6 C5 -179.35(16) . . . . ?
N1 C1 C6 C7 0.5(3) . . . . ?
N1 C9 C10 N2 -8.7(2) . . . . ?
N1 C9 C10 N3 -124.56(15) . . . . ?
N2 C11 C12 C13 46.3(2) . . . . ?
N2 C11 C12 C17 -133.06(18) . . . . ?
N2 C11 C18 N3 29.18(16) . . . . ?
N2 C11 C18 C19 154.17(14) . . . . ?
N3 S1 C25 C26 -97.94(16) . . . . ?
N3 S1 C25 C30 76.45(15) . . . . ?
N3 C18 C19 C20 -155.76(16) . . . . ?
N3 C18 C19 C24 22.8(2) . . . . ?
C1 N1 C9 C8 -1.6(2) . . . . ?
C1 N1 C9 C10 -179.47(14) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C1 C6 C7 C8 -1.4(3) . . . . ?
C2 C1 C6 C5 -0.3(3) . . . . ?
C2 C1 C6 C7 179.47(17) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C3 C4 C5 C6 -0.7(3) . . . . ?
C4 C5 C6 C1 0.7(3) . . . . ?
C4 C5 C6 C7 -179.06(19) . . . . ?
C5 C6 C7 C8 178.4(2) . . . . ?
C6 C1 C2 O1 179.52(17) . . . . ?
C6 C1 C2 C3 -0.1(3) . . . . ?
C6 C7 C8 C9 0.8(3) . . . . ?
C7 C8 C9 N1 0.7(3) . . . . ?
C7 C8 C9 C10 178.53(18) . . . . ?
C8 C9 C10 N2 173.36(16) . . . . ?
C8 C9 C10 N3 57.5(2) . . . . ?
C9 N1 C1 C2 -178.01(15) . . . . ?
C9 N1 C1 C6 1.0(2) . . . . ?
C10 N2 C11 C12 -162.55(13) . . . . ?
C10 N2 C11 C18 -42.24(16) . . . . ?
C10 N3 C18 C11 -7.24(16) . . . . ?
C10 N3 C18 C19 -133.48(14) . . . . ?
C11 N2 C10 N3 37.75(16) . . . . ?
C11 N2 C10 C9 -81.57(17) . . . . ?
C11 C12 C13 C14 179.86(17) . . . . ?
C11 C12 C17 C16 -179.8(2) . . . . ?
C11 C18 C19 C20 85.2(2) . . . . ?
C11 C18 C19 C24 -96.2(2) . . . . ?
C12 C11 C18 N3 148.07(13) . . . . ?
C12 C11 C18 C19 -86.94(18) . . . . ?
C12 C13 C14 C15 0.1(3) . . . . ?
C13 C12 C17 C16 0.8(3) . . . . ?
C13 C14 C15 C16 0.5(3) . . . . ?
C14 C15 C16 C17 -0.5(4) . . . . ?
C15 C16 C17 C12 -0.2(4) . . . . ?
C17 C12 C13 C14 -0.8(3) . . . . ?
C18 N3 C10 N2 -17.89(16) . . . . ?
C18 N3 C10 C9 106.10(14) . . . . ?
C18 C11 C12 C13 -67.1(2) . . . . ?
C18 C11 C12 C17 113.58(19) . . . . ?
C18 C19 C20 C21 178.60(18) . . . . ?
C18 C19 C24 C23 -177.28(18) . . . . ?
C19 C20 C21 C22 -1.1(3) . . . . ?
C20 C19 C24 C23 1.3(3) . . . . ?
C20 C21 C22 C23 1.0(4) . . . . ?
C21 C22 C23 C24 0.3(4) . . . . ?
C22 C23 C24 C19 -1.4(3) . . . . ?
C24 C19 C20 C21 0.0(3) . . . . ?
C25 S1 N3 C10 -81.08(13) . . . . ?
C25 S1 N3 C18 51.68(13) . . . . ?
C25 C26 C27 C28 0.2(3) . . . . ?
C26 C25 C30 C29 -0.4(3) . . . . ?
C26 C27 C28 C29 0.5(3) . . . . ?
C27 C28 C29 C30 -1.1(3) . . . . ?
C28 C29 C30 C25 1.1(3) . . . . ?
C30 C25 C26 C27 -0.2(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 1.395
_oxdiff_exptl_absorpt_empirical_full_min 0.716
####################################################################### 
# 
# 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_bpy_sid-1
_database_code_depnum_ccdc_archive 'CCDC 2455288'
loop_
_audit_author_name
_audit_author_address
dd
;fbdb
China
;
_audit_update_record             
;
2025-05-30 deposited with the CCDC.	2026-04-24 downloaded from the CCDC.
;
_audit_creation_date             2025-04-10
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H28 N4 O2 S'
_chemical_formula_sum            'C32 H28 N4 O2 S'
_chemical_formula_weight         532.64
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S Ni'
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                   9.22750(10)
_cell_length_b                   16.64650(10)
_cell_length_c                   17.39550(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2672.05(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13295
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.7380
_cell_measurement_theta_min      3.6590
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.372
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.121a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.13
_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  0.0202
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16304
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.910
_diffrn_reflns_theta_min         3.675
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     55.00 103.00   0.50    0.05    --   62.31  15.00-120.00   96
  2  ω     55.00 103.00   0.50    0.05    --   62.31  15.00 -90.00   96
  3  ω     55.00 103.00   0.50    0.05    --   62.31  15.00   0.00   96
  4  ω     64.00 112.00   0.50    0.05    --   71.33  15.00  60.00   96
  5  ω     55.00 103.00   0.50    0.05    --   62.31  15.00  30.00   96
  6  ω     67.00 115.00   0.50    0.05    --   74.26  15.00 150.00   96
  7  ω     64.00 112.00   0.50    0.05    --   71.33  15.00 -30.00   96
  8  ω     67.00 115.00   0.50    0.05    --   74.26  15.00 -30.00   96
  9  ω     67.00 115.00   0.50    0.05    --   74.26  15.00 -60.00   96
 10  ω     71.00  97.00   0.50    0.05    --   74.26  15.00 -90.00   52
 11  ω     67.00 115.00   0.50    0.05    --   74.26  15.00-180.00   96
 12  ω     78.00 105.00   0.50    0.05    --   74.26  15.00   0.00   54
 13  ω     67.00 115.00   0.50    0.05    --   74.26  15.00  30.00   96
 14  ω     67.00 115.00   0.50    0.05    --   74.26  15.00 120.00   96
 15  ω     37.00  86.00   0.50    0.05    --   74.26-125.00 -60.00   98
 16  ω     45.00  78.00   0.50    0.05    --   62.31-125.00 -90.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0127726000
_diffrn_orient_matrix_UB_12      0.0283037000
_diffrn_orient_matrix_UB_13      -0.0840417000
_diffrn_orient_matrix_UB_21      0.0918963000
_diffrn_orient_matrix_UB_22      -0.0746074000
_diffrn_orient_matrix_UB_23      -0.0190921000
_diffrn_orient_matrix_UB_31      -0.1387723000
_diffrn_orient_matrix_UB_32      -0.0469268000
_diffrn_orient_matrix_UB_33      -0.0203308000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.675
_reflns_Friedel_fraction_full    0.911
_reflns_Friedel_fraction_max     0.852
_reflns_number_gt                4786
_reflns_number_total             4897
_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 1.171.43.121a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 
;
 Flack x determined using 1909 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4897
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0277
_refine_ls_restrained_S_all      1.032
_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)+(0.0440P)²+0.7235P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0737
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N2(H2)
2.b Ternary CH refined with riding coordinates:
 C7(H7), C9(H9), C11(H11)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C29(H29), C30(H30), C31(H31),
  C32(H32), C34(H34), C35(H35), C37(H37), C38(H38)
2.d Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.70515(5) 0.52219(3) 0.35554(3) 0.01865(12) Uani 1 1 d . . . . .
O1 O 0.78187(16) 0.57278(9) 0.30274(8) 0.0239(3) Uani 1 1 d . . . . .
O2 O 0.67026(16) 0.44126(9) 0.33545(8) 0.0243(3) Uani 1 1 d . . . . .
N1 N 0.2435(2) 0.74190(11) 0.08248(10) 0.0260(4) Uani 1 1 d . . . . .
N2 N 0.4239(2) 0.67630(10) 0.42380(10) 0.0227(4) Uani 1 1 d . . . . .
H2 H 0.421851 0.724832 0.443830 0.027 Uiso 1 1 d R U . . .
N3 N 0.4143(2) 0.68553(10) 0.26149(9) 0.0203(4) Uani 1 1 d . . . . .
N4 N 0.55191(18) 0.56843(10) 0.37281(9) 0.0184(3) Uani 1 1 d . . . . .
C2 C 0.5390(2) 0.69865(12) 0.29959(12) 0.0215(4) Uani 1 1 d . . . . .
C3 C 0.6487(3) 0.74728(14) 0.27219(13) 0.0273(5) Uani 1 1 d . . . . .
H3 H 0.735609 0.754382 0.300677 0.033 Uiso 1 1 calc R U . . .
C4 C 0.6291(3) 0.78560(14) 0.20198(13) 0.0303(5) Uani 1 1 d . . . . .
H4 H 0.702010 0.819887 0.181770 0.036 Uiso 1 1 calc R U . . .
C5 C 0.5010(3) 0.77291(13) 0.16190(12) 0.0261(5) Uani 1 1 d . . . . .
H5 H 0.484728 0.798760 0.113992 0.031 Uiso 1 1 calc R U . . .
C6 C 0.3970(2) 0.72186(12) 0.19281(12) 0.0212(4) Uani 1 1 d . . . . .
C7 C 0.4111(2) 0.61042(12) 0.47965(11) 0.0203(4) Uani 1 1 d . . . . .
H7 H 0.307138 0.604938 0.495097 0.024 Uiso 1 1 calc R U . . .
C9 C 0.5503(2) 0.65896(12) 0.37768(11) 0.0201(4) Uani 1 1 d . . . . .
H9 H 0.639409 0.678224 0.404714 0.024 Uiso 1 1 calc R U . . .
C11 C 0.4566(2) 0.53431(12) 0.43329(11) 0.0189(4) Uani 1 1 d . . . . .
H11 H 0.514167 0.497639 0.467066 0.023 Uiso 1 1 calc R U . . .
C12 C 0.5020(2) 0.62567(12) 0.55132(11) 0.0205(4) Uani 1 1 d . . . . .
C13 C 0.5444(2) 0.56325(13) 0.59952(11) 0.0228(4) Uani 1 1 d . . . . .
H13 H 0.518864 0.509555 0.586942 0.027 Uiso 1 1 calc R U . . .
C14 C 0.6238(2) 0.57849(14) 0.66585(11) 0.0255(5) Uani 1 1 d . . . . .
H14 H 0.654467 0.535137 0.697431 0.031 Uiso 1 1 calc R U . . .
C15 C 0.6584(3) 0.65643(15) 0.68599(12) 0.0293(5) Uani 1 1 d . . . . .
H15 H 0.712212 0.666834 0.731456 0.035 Uiso 1 1 calc R U . . .
C16 C 0.6141(3) 0.71914(14) 0.63962(13) 0.0308(5) Uani 1 1 d . . . . .
H16 H 0.635951 0.772891 0.653840 0.037 Uiso 1 1 calc R U . . .
C17 C 0.5376(3) 0.70402(13) 0.57207(12) 0.0266(5) Uani 1 1 d . . . . .
H17 H 0.509499 0.747479 0.539960 0.032 Uiso 1 1 calc R U . . .
C18 C 0.3263(2) 0.49020(12) 0.40249(11) 0.0189(4) Uani 1 1 d . . . . .
C19 C 0.2556(2) 0.43643(12) 0.45084(12) 0.0221(4) Uani 1 1 d . . . . .
H19 H 0.294238 0.425726 0.500406 0.027 Uiso 1 1 calc R U . . .
C20 C 0.1294(2) 0.39825(13) 0.42763(13) 0.0255(5) Uani 1 1 d . . . . .
H20 H 0.081981 0.361751 0.461248 0.031 Uiso 1 1 calc R U . . .
C21 C 0.0723(2) 0.41345(13) 0.35507(14) 0.0262(4) Uani 1 1 d . . . . .
H21 H -0.014044 0.387378 0.338841 0.031 Uiso 1 1 calc R U . . .
C22 C 0.1421(2) 0.46676(14) 0.30683(13) 0.0268(5) Uani 1 1 d . . . . .
H22 H 0.102979 0.477573 0.257395 0.032 Uiso 1 1 calc R U . . .
C23 C 0.2689(2) 0.50470(13) 0.32974(12) 0.0230(4) Uani 1 1 d . . . . .
H23 H 0.316616 0.540659 0.295719 0.028 Uiso 1 1 calc R U . . .
C28 C 0.2570(2) 0.70778(12) 0.15277(12) 0.0217(4) Uani 1 1 d . . . . .
C29 C 0.1451(3) 0.66444(13) 0.18681(12) 0.0246(4) Uani 1 1 d . . . . .
H29 H 0.159294 0.639492 0.235353 0.030 Uiso 1 1 calc R U . . .
C30 C 0.0126(3) 0.65786(13) 0.14940(14) 0.0282(5) Uani 1 1 d . . . . .
H30 H -0.065786 0.629541 0.172204 0.034 Uiso 1 1 calc R U . . .
C31 C -0.0023(3) 0.69382(13) 0.07774(14) 0.0303(5) Uani 1 1 d . . . . .
H31 H -0.091443 0.691148 0.050564 0.036 Uiso 1 1 calc R U . . .
C32 C 0.1154(3) 0.73346(13) 0.04702(13) 0.0292(5) Uani 1 1 d . . . . .
H32 H 0.105000 0.756365 -0.002698 0.035 Uiso 1 1 calc R U . . .
C33 C 0.8019(2) 0.51897(13) 0.44296(11) 0.0204(4) Uani 1 1 d . . . . .
C34 C 0.8824(2) 0.58544(13) 0.46549(12) 0.0253(5) Uani 1 1 d . . . . .
H34 H 0.888829 0.631369 0.433260 0.030 Uiso 1 1 calc R U . . .
C35 C 0.9535(3) 0.58369(14) 0.53601(13) 0.0295(5) Uani 1 1 d . . . . .
H35 H 1.007609 0.629242 0.552129 0.035 Uiso 1 1 calc R U . . .
C36 C 0.9469(2) 0.51634(14) 0.58338(12) 0.0267(5) Uani 1 1 d . . . . .
C37 C 0.8665(2) 0.45061(13) 0.55919(12) 0.0254(5) Uani 1 1 d . . . . .
H37 H 0.860924 0.404416 0.591120 0.030 Uiso 1 1 calc R U . . .
C38 C 0.7940(2) 0.45100(12) 0.48909(12) 0.0215(4) Uani 1 1 d . . . . .
H38 H 0.739786 0.405472 0.473014 0.026 Uiso 1 1 calc R U . . .
C39 C 1.0263(3) 0.51562(17) 0.65943(13) 0.0378(6) Uani 1 1 d . . . . .
H39A H 1.011927 0.463601 0.684677 0.057 Uiso 1 1 calc R U . . .
H39B H 0.988513 0.558516 0.692387 0.057 Uiso 1 1 calc R U . . .
H39C H 1.130019 0.524271 0.650492 0.057 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 1.4332(15) . ?
S1 O2 1.4286(16) . ?
S1 N4 1.6377(17) . ?
S1 C33 1.764(2) . ?
N1 C28 1.354(3) . ?
N1 C32 1.341(3) . ?
N2 H2 0.8800 . ?
N2 C7 1.470(3) . ?
N2 C9 1.445(3) . ?
N3 C2 1.346(3) . ?
N3 C6 1.349(3) . ?
N4 C9 1.510(2) . ?
N4 C11 1.484(2) . ?
C2 C3 1.381(3) . ?
C2 C9 1.514(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(3) . ?
C6 C28 1.486(3) . ?
C7 H7 1.0000 . ?
C7 C11 1.560(3) . ?
C7 C12 1.524(3) . ?
C9 H9 1.0000 . ?
C11 H11 1.0000 . ?
C11 C18 1.507(3) . ?
C12 C13 1.392(3) . ?
C12 C17 1.393(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.394(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.391(3) . ?
C18 C23 1.393(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(3) . ?
C23 H23 0.9500 . ?
C28 C29 1.392(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.390(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.378(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(3) . ?
C33 C38 1.389(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.392(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.393(3) . ?
C36 C37 1.387(3) . ?
C36 C39 1.512(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.391(3) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 N4 105.54(9) . . ?
O1 S1 C33 108.68(10) . . ?
O2 S1 O1 120.58(9) . . ?
O2 S1 N4 107.07(9) . . ?
O2 S1 C33 107.23(10) . . ?
N4 S1 C33 107.04(9) . . ?
C32 N1 C28 116.9(2) . . ?
C7 N2 H2 114.9 . . ?
C9 N2 H2 114.9 . . ?
C9 N2 C7 106.45(16) . . ?
C2 N3 C6 117.70(19) . . ?
C9 N4 S1 119.21(14) . . ?
C11 N4 S1 117.51(13) . . ?
C11 N4 C9 109.66(15) . . ?
N3 C2 C3 123.49(19) . . ?
N3 C2 C9 115.46(19) . . ?
C3 C2 C9 121.0(2) . . ?
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.5(2) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.9(2) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.1(2) . . ?
C6 C5 H5 120.4 . . ?
N3 C6 C5 122.3(2) . . ?
N3 C6 C28 116.57(19) . . ?
C5 C6 C28 121.03(19) . . ?
N2 C7 H7 108.9 . . ?
N2 C7 C11 104.04(15) . . ?
N2 C7 C12 111.83(17) . . ?
C11 C7 H7 108.9 . . ?
C12 C7 H7 108.9 . . ?
C12 C7 C11 114.21(17) . . ?
N2 C9 N4 103.80(16) . . ?
N2 C9 C2 110.83(17) . . ?
N2 C9 H9 109.8 . . ?
N4 C9 C2 112.70(16) . . ?
N4 C9 H9 109.8 . . ?
C2 C9 H9 109.8 . . ?
N4 C11 C7 102.44(15) . . ?
N4 C11 H11 109.6 . . ?
N4 C11 C18 114.02(16) . . ?
C7 C11 H11 109.6 . . ?
C18 C11 C7 111.38(16) . . ?
C18 C11 H11 109.6 . . ?
C13 C12 C7 121.57(18) . . ?
C13 C12 C17 118.47(19) . . ?
C17 C12 C7 119.86(19) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.8(2) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(2) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.6(2) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.4(2) . . ?
C17 C16 H16 119.8 . . ?
C12 C17 C16 120.5(2) . . ?
C12 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C11 118.21(18) . . ?
C19 C18 C23 118.86(19) . . ?
C23 C18 C11 122.81(19) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(2) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 119.9(2) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.4(2) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.8(2) . . ?
C23 C22 H22 119.6 . . ?
C18 C23 H23 119.9 . . ?
C22 C23 C18 120.2(2) . . ?
C22 C23 H23 119.9 . . ?
N1 C28 C6 115.92(19) . . ?
N1 C28 C29 122.2(2) . . ?
C29 C28 C6 121.81(18) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.6(2) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 120.9 . . ?
C31 C30 C29 118.2(2) . . ?
C31 C30 H30 120.9 . . ?
C30 C31 H31 120.8 . . ?
C32 C31 C30 118.5(2) . . ?
C32 C31 H31 120.8 . . ?
N1 C32 C31 124.5(2) . . ?
N1 C32 H32 117.8 . . ?
C31 C32 H32 117.8 . . ?
C34 C33 S1 119.32(16) . . ?
C38 C33 S1 119.74(16) . . ?
C38 C33 C34 120.93(19) . . ?
C33 C34 H34 120.5 . . ?
C33 C34 C35 119.0(2) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.2(2) . . ?
C36 C35 H35 119.4 . . ?
C35 C36 C39 120.2(2) . . ?
C37 C36 C35 118.62(19) . . ?
C37 C36 C39 121.2(2) . . ?
C36 C37 H37 119.4 . . ?
C36 C37 C38 121.3(2) . . ?
C38 C37 H37 119.4 . . ?
C33 C38 C37 119.0(2) . . ?
C33 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 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 N4 C9 N2 -156.33(13) . . . . ?
S1 N4 C9 C2 83.7(2) . . . . ?
S1 N4 C11 C7 134.76(14) . . . . ?
S1 N4 C11 C18 -104.78(17) . . . . ?
S1 C33 C34 C35 177.36(17) . . . . ?
S1 C33 C38 C37 -177.61(16) . . . . ?
O1 S1 N4 C9 -36.44(16) . . . . ?
O1 S1 N4 C11 -172.96(13) . . . . ?
O1 S1 C33 C34 31.0(2) . . . . ?
O1 S1 C33 C38 -150.52(16) . . . . ?
O2 S1 N4 C9 -166.06(13) . . . . ?
O2 S1 N4 C11 57.42(16) . . . . ?
O2 S1 C33 C34 162.81(17) . . . . ?
O2 S1 C33 C38 -18.68(19) . . . . ?
N1 C28 C29 C30 -2.4(3) . . . . ?
N2 C7 C11 N4 25.6(2) . . . . ?
N2 C7 C11 C18 -96.64(19) . . . . ?
N2 C7 C12 C13 -158.90(19) . . . . ?
N2 C7 C12 C17 24.6(3) . . . . ?
N3 C2 C3 C4 0.8(3) . . . . ?
N3 C2 C9 N2 -50.5(2) . . . . ?
N3 C2 C9 N4 65.4(2) . . . . ?
N3 C6 C28 N1 -177.37(17) . . . . ?
N3 C6 C28 C29 4.7(3) . . . . ?
N4 S1 C33 C34 -82.57(19) . . . . ?
N4 S1 C33 C38 95.94(17) . . . . ?
N4 C11 C18 C19 160.88(18) . . . . ?
N4 C11 C18 C23 -23.2(3) . . . . ?
C2 N3 C6 C5 -1.5(3) . . . . ?
C2 N3 C6 C28 -178.69(17) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
C3 C2 C9 N2 127.1(2) . . . . ?
C3 C2 C9 N4 -117.1(2) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C4 C5 C6 N3 1.7(3) . . . . ?
C4 C5 C6 C28 178.7(2) . . . . ?
C5 C6 C28 N1 5.4(3) . . . . ?
C5 C6 C28 C29 -172.5(2) . . . . ?
C6 N3 C2 C3 0.3(3) . . . . ?
C6 N3 C2 C9 177.77(17) . . . . ?
C6 C28 C29 C30 175.34(19) . . . . ?
C7 N2 C9 N4 33.7(2) . . . . ?
C7 N2 C9 C2 154.98(17) . . . . ?
C7 C11 C18 C19 -83.8(2) . . . . ?
C7 C11 C18 C23 92.1(2) . . . . ?
C7 C12 C13 C14 -178.15(19) . . . . ?
C7 C12 C17 C16 176.6(2) . . . . ?
C9 N2 C7 C11 -37.7(2) . . . . ?
C9 N2 C7 C12 86.00(19) . . . . ?
C9 N4 C11 C7 -5.6(2) . . . . ?
C9 N4 C11 C18 114.85(18) . . . . ?
C9 C2 C3 C4 -176.6(2) . . . . ?
C11 N4 C9 N2 -16.7(2) . . . . ?
C11 N4 C9 C2 -136.71(18) . . . . ?
C11 C7 C12 C13 -41.1(3) . . . . ?
C11 C7 C12 C17 142.5(2) . . . . ?
C11 C18 C19 C20 175.53(18) . . . . ?
C11 C18 C23 C22 -174.98(19) . . . . ?
C12 C7 C11 N4 -96.56(19) . . . . ?
C12 C7 C11 C18 141.17(18) . . . . ?
C12 C13 C14 C15 1.8(3) . . . . ?
C13 C12 C17 C16 0.0(3) . . . . ?
C13 C14 C15 C16 -0.3(3) . . . . ?
C14 C15 C16 C17 -1.3(4) . . . . ?
C15 C16 C17 C12 1.4(3) . . . . ?
C17 C12 C13 C14 -1.6(3) . . . . ?
C18 C19 C20 C21 0.2(3) . . . . ?
C19 C18 C23 C22 0.9(3) . . . . ?
C19 C20 C21 C22 -0.1(3) . . . . ?
C20 C21 C22 C23 0.5(3) . . . . ?
C21 C22 C23 C18 -0.9(3) . . . . ?
C23 C18 C19 C20 -0.6(3) . . . . ?
C28 N1 C32 C31 1.0(3) . . . . ?
C28 C29 C30 C31 1.4(3) . . . . ?
C29 C30 C31 C32 0.6(3) . . . . ?
C30 C31 C32 N1 -1.9(3) . . . . ?
C32 N1 C28 C6 -176.67(18) . . . . ?
C32 N1 C28 C29 1.2(3) . . . . ?
C33 S1 N4 C9 79.22(16) . . . . ?
C33 S1 N4 C11 -57.30(16) . . . . ?
C33 C34 C35 C36 0.9(4) . . . . ?
C34 C33 C38 C37 0.9(3) . . . . ?
C34 C35 C36 C37 -0.5(4) . . . . ?
C34 C35 C36 C39 179.4(2) . . . . ?
C35 C36 C37 C38 0.2(3) . . . . ?
C36 C37 C38 C33 -0.4(3) . . . . ?
C38 C33 C34 C35 -1.1(3) . . . . ?
C39 C36 C37 C38 -179.7(2) . . . . ?

_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 1.481
_oxdiff_exptl_absorpt_empirical_full_min 0.578
####################################################################### 
# 
# 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_hq_auto
_database_code_depnum_ccdc_archive 'CCDC 2535125'
loop_
_audit_author_name
_audit_author_address
dvdf
;efretjh
China
;
_audit_update_record             
;
2026-03-05 deposited with the CCDC.	2026-04-24 downloaded from the CCDC.
;
_audit_creation_date             2026-03-05
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H29 N3 O3 S'
_chemical_formula_sum            'C32 H29 N3 O3 S'
_chemical_formula_weight         535.64
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S'
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      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   13.59179(5)
_cell_length_b                   13.59179(5)
_cell_length_c                   30.9537(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5718.28(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    40427
_cell_measurement_temperature    295.34(10)
_cell_measurement_theta_max      76.8790
_cell_measurement_theta_min      3.5450
_shelx_estimated_absorpt_T_max   0.870
_shelx_estimated_absorpt_T_min   0.800
_exptl_absorpt_coefficient_mu    1.301
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.123a (Rigaku Oxford Diffraction, 2025)
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    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            67444
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.089
_diffrn_reflns_theta_min         3.552
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.34(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00   3.00   0.50    0.81    --  -46.87  10.00-155.00   50
  2  ω   -120.00 -95.00   0.50    0.81    --  -46.87-124.00 -46.00   50
  3  ω    -74.00  -8.00   0.50    0.81    --  -46.87 121.00 -56.00  132
  4  ω    -74.00 -49.00   0.50    0.81    --  -46.87 -10.00  30.00   50
  5  ω    -26.00  -1.00   0.50    0.81    --   46.87 -10.00  30.00   50
  6  ω     50.00  75.00   0.50    0.81    --   46.87  10.00-155.00   50
  7  ω   -127.00-102.00   0.50    2.50    --  -91.75-152.00  61.00   50
  8  ω    -91.00 -66.00   0.50    2.50    --  -91.75 152.00 103.00   50
  9  ω   -106.00 -21.00   0.50    2.50    --  -91.75 146.00-161.00  170
 10  ω   -119.00 -94.00   0.50    2.50    --  -91.75 -10.00  30.00   50
 11  ω   -142.00-117.00   0.50    2.50    --  -91.75-124.00 -46.00   50
 12  ω     98.00 123.00   0.50    2.50    --  108.56 152.00 103.00   50
 13  ω     77.00 112.00   0.50    2.50    --  108.56-124.00 -46.00   70
 14  ω    108.00 135.00   0.50    2.50    --  108.56 146.00-161.00   54
 15  ω     50.00  75.00   0.50    2.50    --  108.56-121.00-139.00   50
 16  ω    130.00 156.00   0.50    2.50    --  108.56  10.00-155.00   52
 17  ω    -76.00 -49.00   0.50    0.81    --  -46.87 -19.00 -90.00   54
 18  ω    -74.00 -33.00   0.50    0.81    --  -46.87 -54.00 -88.63   82
 19  ω    -59.00 -23.00   0.50    0.81    --  -46.87 -77.00-120.00   72
 20  ω     25.00  51.00   0.50    0.81    --   46.87  77.00 -30.00   52
 21  ω     23.00  60.00   0.50    0.81    --   46.87  77.00 -60.00   74
 22  ω     32.00  58.00   0.50    0.81    --   46.87  57.00 -60.00   52
 23  ω     23.00  48.00   0.50    0.81    --   46.87  77.00-120.00   50
 24  ω     32.00  75.00   0.50    0.81    --   46.87  19.00 -60.00   86
 25  ω     31.00  59.00   0.50    0.81    --   46.87  57.00 -90.00   56
 26  ω     32.00  63.00   0.50    0.81    --   46.87  37.00 -30.00   62
 27  ω   -117.00 -69.00   0.50    2.50    --  -91.75 -75.00 -90.47   96
 28  ω   -108.00 -69.00   0.50    2.50    --  -91.75 -73.00 -29.17   78
 29  ω    -94.00 -68.00   0.50    2.50    --  -91.75 -76.00 -46.42   52
 30  ω    -99.00 -68.00   0.50    2.50    --  -91.75 -76.00 -67.77   62
 31  ω   -164.00 -66.00   0.50    2.50    --  -91.75 -80.00 -12.51  196
 32  ω   -163.00 -66.00   0.50    2.50    --  -91.75 -80.00  -7.00  194
 33  ω    -95.00 -69.00   0.50    2.50    --  -91.75 -77.00 -60.00   52
 34  ω   -121.00 -67.00   0.50    2.50    --  -91.75 -79.00 -69.63  108
 35  ω    -96.00 -71.00   0.50    2.50    --  -91.75 -70.00 -58.77   50
 36  ω    -90.00 -65.00   0.50    2.50    --  -91.75 -83.00 -28.12   50
 37  ω    -93.00 -68.00   0.50    2.50    --  -91.75 -77.00 -30.00   50
 38  ω   -111.00 -68.00   0.50    2.50    --  -91.75 -76.00 -57.37   86
 39  ω   -164.00-126.00   0.50    2.50    --  -91.75 -79.00 -69.63   76
 40  ω   -164.00-103.00   0.50    2.50    --  -91.75 -83.00 -28.12  122
 41  ω   -102.00 -76.00   0.50    2.50    --  -91.75 -61.00 -60.00   52
 42  ω   -127.00 -71.00   0.50    2.50    --  -91.75 -72.00 -84.61  112
 43  ω    -94.00 -68.00   0.50    2.50    --  -91.75 -78.00 -92.88   52
 44  ω     36.00  66.00   0.50    2.50    --  108.56 -61.00 -90.00   60
 45  ω     37.00  71.00   0.50    2.50    --  108.56 -61.00-150.00   68
 46  ω     36.00  98.00   0.50    2.50    --  108.56 -77.00-180.00  124
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0171707000
_diffrn_orient_matrix_UB_12      -0.1118639000
_diffrn_orient_matrix_UB_13      0.0026144000
_diffrn_orient_matrix_UB_21      0.1113005000
_diffrn_orient_matrix_UB_22      0.0163233000
_diffrn_orient_matrix_UB_23      -0.0061346000
_diffrn_orient_matrix_UB_31      0.0129801000
_diffrn_orient_matrix_UB_32      0.0079655000
_diffrn_orient_matrix_UB_33      0.0493205000
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_oxdiff_measurement_exp_name HQ.par
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.689
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.925
_reflns_number_gt                5448
_reflns_number_total             5753
_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 1.171.44.123a (Rigaku OD, 2025)'
_computing_data_collection       'CrysAlisPro 1.171.44.123a (Rigaku OD, 2025)'
_computing_data_reduction        'CrysAlisPro 1.171.44.123a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 
;
 Flack x determined using 2106 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.006(7)
_refine_ls_extinction_coef       0.00185(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         5753
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.081
_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)+(0.0585P)²+0.4887P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1017
_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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C15(H15)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24), C26(H26),
  C27(H27), C29(H29), C30(H30)
2.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.84360(4) 0.63302(4) 0.67990(2) 0.05877(17) Uani 1 1 d . . . . .
O1 O 0.80498(15) 0.68820(13) 0.64466(5) 0.0744(5) Uani 1 1 d . . . . .
O2 O 0.94680(14) 0.61899(17) 0.68444(7) 0.0823(6) Uani 1 1 d . . . . .
O3 O 0.8471(2) 0.99992(18) 0.80865(12) 0.1232(10) Uani 1 1 d . . . . .
H3 H 0.817528 0.953046 0.798200 0.185 Uiso 1 1 calc R U . . .
N1 N 0.80706(13) 0.68788(12) 0.72406(5) 0.0525(4) Uani 1 1 d . . . . .
N2 N 0.76587(14) 0.64482(14) 0.79345(6) 0.0570(4) Uani 1 1 d . . . . .
N3 N 0.90433(15) 0.81780(15) 0.78783(7) 0.0632(5) Uani 1 1 d . . . . .
C1 C 0.70087(15) 0.70929(15) 0.73013(7) 0.0507(4) Uani 1 1 d . . . . .
H1 H 0.662291 0.652265 0.720731 0.061 Uiso 1 1 calc R U . . .
C2 C 0.69435(17) 0.71829(16) 0.77962(7) 0.0547(5) Uani 1 1 d . . . . .
H2 H 0.716704 0.783798 0.788498 0.066 Uiso 1 1 calc R U . . .
C3 C 0.59097(18) 0.7012(2) 0.79603(7) 0.0630(6) Uani 1 1 d . . . . .
C4 C 0.5499(2) 0.6089(2) 0.79578(11) 0.0811(8) Uani 1 1 d . . . . .
H4 H 0.586835 0.555270 0.786521 0.097 Uiso 1 1 calc R U . . .
C5 C 0.4541(3) 0.5954(3) 0.80923(14) 0.1072(12) Uani 1 1 d . . . . .
H5 H 0.427870 0.532206 0.809381 0.129 Uiso 1 1 calc R U . . .
C6 C 0.3978(3) 0.6704(4) 0.82203(13) 0.1087(13) Uani 1 1 d . . . . .
H6 H 0.332903 0.659856 0.830320 0.130 Uiso 1 1 calc R U . . .
C7 C 0.4373(3) 0.7639(4) 0.82277(14) 0.1187(14) Uani 1 1 d . . . . .
H7 H 0.399269 0.816799 0.831907 0.142 Uiso 1 1 calc R U . . .
C8 C 0.5344(3) 0.7788(3) 0.80981(12) 0.0965(10) Uani 1 1 d . . . . .
H8 H 0.561021 0.841812 0.810510 0.116 Uiso 1 1 calc R U . . .
C9 C 0.66414(17) 0.79936(17) 0.70729(7) 0.0561(5) Uani 1 1 d . . . . .
C10 C 0.7141(2) 0.88706(19) 0.70922(11) 0.0785(8) Uani 1 1 d . . . . .
H10 H 0.775231 0.889344 0.722682 0.094 Uiso 1 1 calc R U . . .
C11 C 0.6755(3) 0.9716(3) 0.69165(15) 0.1098(13) Uani 1 1 d . . . . .
H11 H 0.710124 1.030387 0.693662 0.132 Uiso 1 1 calc R U . . .
C12 C 0.5865(3) 0.9694(3) 0.67127(14) 0.1035(12) Uani 1 1 d . . . . .
H12 H 0.560548 1.026549 0.659328 0.124 Uiso 1 1 calc R U . . .
C13 C 0.5361(3) 0.8840(3) 0.66849(11) 0.0927(10) Uani 1 1 d . . . . .
H13 H 0.475514 0.882475 0.654544 0.111 Uiso 1 1 calc R U . . .
C14 C 0.5743(2) 0.7985(2) 0.68634(9) 0.0744(7) Uani 1 1 d . . . . .
H14 H 0.539187 0.740008 0.684180 0.089 Uiso 1 1 calc R U . . .
C15 C 0.85115(16) 0.65469(16) 0.76533(7) 0.0551(5) Uani 1 1 d . . . . .
H15 H 0.880821 0.589693 0.761068 0.066 Uiso 1 1 calc R U . . .
C16 C 0.93109(16) 0.72698(18) 0.77899(7) 0.0579(5) Uani 1 1 d . . . . .
C17 C 1.02955(19) 0.6959(2) 0.78124(9) 0.0726(7) Uani 1 1 d . . . . .
H17 H 1.046444 0.631501 0.774338 0.087 Uiso 1 1 calc R U . . .
C18 C 1.1006(2) 0.7621(3) 0.79377(10) 0.0829(9) Uani 1 1 d . . . . .
H18 H 1.165881 0.741979 0.795664 0.100 Uiso 1 1 calc R U . . .
C19 C 1.0757(2) 0.8587(2) 0.80364(8) 0.0729(7) Uani 1 1 d . . . . .
C20 C 0.97530(19) 0.8824(2) 0.80020(8) 0.0671(6) Uani 1 1 d . . . . .
C21 C 0.9440(3) 0.9788(2) 0.81091(11) 0.0881(9) Uani 1 1 d . . . . .
C22 C 1.0105(3) 1.0464(3) 0.82480(13) 0.1063(12) Uani 1 1 d . . . . .
H22 H 0.989686 1.109191 0.832398 0.128 Uiso 1 1 calc R U . . .
C23 C 1.1096(3) 1.0219(3) 0.82768(12) 0.1095(14) Uani 1 1 d . . . . .
H23 H 1.154127 1.069387 0.836857 0.131 Uiso 1 1 calc R U . . .
C24 C 1.1430(3) 0.9316(3) 0.81759(10) 0.0940(11) Uani 1 1 d . . . . .
H24 H 1.209675 0.917164 0.819771 0.113 Uiso 1 1 calc R U . . .
C25 C 0.78678(18) 0.51671(16) 0.67882(7) 0.0561(5) Uani 1 1 d . . . . .
C26 C 0.8331(2) 0.43550(19) 0.69669(9) 0.0732(7) Uani 1 1 d . . . . .
H26 H 0.895896 0.441030 0.708364 0.088 Uiso 1 1 calc R U . . .
C27 C 0.7844(3) 0.3460(2) 0.69691(10) 0.0853(9) Uani 1 1 d . . . . .
H27 H 0.815652 0.291181 0.708528 0.102 Uiso 1 1 calc R U . . .
C28 C 0.6910(3) 0.3363(2) 0.68035(10) 0.0812(8) Uani 1 1 d . . . . .
C29 C 0.69340(19) 0.50757(17) 0.66164(7) 0.0626(6) Uani 1 1 d . . . . .
H29 H 0.662321 0.561837 0.649444 0.075 Uiso 1 1 calc R U . . .
C30 C 0.6464(2) 0.4175(2) 0.66265(9) 0.0724(7) Uani 1 1 d . . . . .
H30 H 0.583423 0.411681 0.651145 0.087 Uiso 1 1 calc R U . . .
C31 C 0.6391(4) 0.2380(3) 0.68028(16) 0.1277(16) Uani 1 1 d . . . . .
H31A H 0.578691 0.243147 0.696200 0.191 Uiso 1 1 calc R U . . .
H31B H 0.680556 0.189391 0.693525 0.191 Uiso 1 1 calc R U . . .
H31C H 0.625024 0.218854 0.651063 0.191 Uiso 1 1 calc R U . . .
C32 C 0.7883(2) 0.6451(2) 0.83967(8) 0.0759(7) Uani 1 1 d . . . . .
H32A H 0.836930 0.595823 0.845745 0.114 Uiso 1 1 calc R U . . .
H32B H 0.729502 0.631096 0.855740 0.114 Uiso 1 1 calc R U . . .
H32C H 0.813044 0.708561 0.847846 0.114 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 1.4241(19) . ?
S1 O2 1.423(2) . ?
S1 N1 1.6344(18) . ?
S1 C25 1.760(2) . ?
O3 H3 0.8200 . ?
O3 C21 1.349(4) . ?
N1 C1 1.484(3) . ?
N1 C15 1.481(3) . ?
N2 C2 1.458(3) . ?
N2 C15 1.456(3) . ?
N2 C32 1.463(3) . ?
N3 C16 1.316(3) . ?
N3 C20 1.359(3) . ?
C1 H1 0.9800 . ?
C1 C2 1.539(3) . ?
C1 C9 1.499(3) . ?
C2 H2 0.9800 . ?
C2 C3 1.512(3) . ?
C3 C4 1.374(4) . ?
C3 C8 1.373(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.334(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.379(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.394(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.373(4) . ?
C9 C14 1.382(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.375(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.365(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.350(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.388(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9800 . ?
C15 C16 1.525(3) . ?
C16 C17 1.405(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.375(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.390(5) . ?
C19 C20 1.406(4) . ?
C19 C24 1.416(4) . ?
C20 C21 1.417(4) . ?
C21 C22 1.359(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.390(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.345(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.386(4) . ?
C25 C29 1.382(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.384(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.376(5) . ?
C28 C30 1.373(4) . ?
C28 C31 1.512(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.382(4) . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 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
O1 S1 N1 106.76(10) . . ?
O1 S1 C25 107.26(11) . . ?
O2 S1 O1 120.65(12) . . ?
O2 S1 N1 106.15(11) . . ?
O2 S1 C25 108.31(13) . . ?
N1 S1 C25 107.00(10) . . ?
C21 O3 H3 109.5 . . ?
C1 N1 S1 119.39(13) . . ?
C15 N1 S1 117.34(14) . . ?
C15 N1 C1 110.11(16) . . ?
C2 N2 C32 115.1(2) . . ?
C15 N2 C2 106.99(17) . . ?
C15 N2 C32 114.77(19) . . ?
C16 N3 C20 117.9(2) . . ?
N1 C1 H1 109.1 . . ?
N1 C1 C2 101.39(17) . . ?
N1 C1 C9 115.09(17) . . ?
C2 C1 H1 109.1 . . ?
C9 C1 H1 109.1 . . ?
C9 C1 C2 112.66(18) . . ?
N2 C2 C1 101.50(18) . . ?
N2 C2 H2 109.5 . . ?
N2 C2 C3 114.58(19) . . ?
C1 C2 H2 109.5 . . ?
C3 C2 C1 112.05(18) . . ?
C3 C2 H2 109.5 . . ?
C4 C3 C2 121.1(2) . . ?
C8 C3 C2 120.5(3) . . ?
C8 C3 C4 118.4(3) . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 121.9(4) . . ?
C6 C5 H5 119.0 . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 119.1(3) . . ?
C7 C6 H6 120.5 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.9(4) . . ?
C8 C7 H7 120.1 . . ?
C3 C8 C7 120.5(4) . . ?
C3 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C10 C9 C1 121.6(2) . . ?
C10 C9 C14 117.7(2) . . ?
C14 C9 C1 120.6(2) . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.3(3) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.3(3) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 120.7(3) . . ?
C9 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
N1 C15 H15 109.0 . . ?
N1 C15 C16 109.34(17) . . ?
N2 C15 N1 102.80(17) . . ?
N2 C15 H15 109.0 . . ?
N2 C15 C16 117.44(18) . . ?
C16 C15 H15 109.0 . . ?
N3 C16 C15 117.7(2) . . ?
N3 C16 C17 122.3(2) . . ?
C17 C16 C15 119.9(2) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.1(3) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.5(3) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 115.9(2) . . ?
C18 C19 C24 124.8(3) . . ?
C20 C19 C24 119.3(3) . . ?
N3 C20 C19 124.2(3) . . ?
N3 C20 C21 116.7(3) . . ?
C19 C20 C21 119.1(2) . . ?
O3 C21 C20 118.6(2) . . ?
O3 C21 C22 121.4(4) . . ?
C22 C21 C20 120.0(4) . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(4) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.0 . . ?
C24 C23 C22 122.0(3) . . ?
C24 C23 H23 119.0 . . ?
C19 C24 H24 120.3 . . ?
C23 C24 C19 119.4(3) . . ?
C23 C24 H24 120.3 . . ?
C26 C25 S1 120.6(2) . . ?
C29 C25 S1 119.42(18) . . ?
C29 C25 C26 120.0(2) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 C25 119.0(3) . . ?
C27 C26 H26 120.5 . . ?
C26 C27 H27 119.2 . . ?
C28 C27 C26 121.5(3) . . ?
C28 C27 H27 119.2 . . ?
C27 C28 C31 121.1(3) . . ?
C30 C28 C27 118.7(3) . . ?
C30 C28 C31 120.2(3) . . ?
C25 C29 H29 120.1 . . ?
C25 C29 C30 119.7(2) . . ?
C30 C29 H29 120.1 . . ?
C28 C30 C29 121.1(3) . . ?
C28 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N2 C32 H32A 109.5 . . ?
N2 C32 H32B 109.5 . . ?
N2 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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 C1 C2 157.51(14) . . . . ?
S1 N1 C1 C9 -80.6(2) . . . . ?
S1 N1 C15 N2 -133.68(15) . . . . ?
S1 N1 C15 C16 100.82(18) . . . . ?
S1 C25 C26 C27 177.3(2) . . . . ?
S1 C25 C29 C30 -176.8(2) . . . . ?
O1 S1 N1 C1 52.64(17) . . . . ?
O1 S1 N1 C15 -170.00(15) . . . . ?
O1 S1 C25 C26 154.4(2) . . . . ?
O1 S1 C25 C29 -28.4(2) . . . . ?
O2 S1 N1 C1 -177.46(16) . . . . ?
O2 S1 N1 C15 -40.09(18) . . . . ?
O2 S1 C25 C26 22.7(2) . . . . ?
O2 S1 C25 C29 -160.07(19) . . . . ?
O3 C21 C22 C23 178.6(4) . . . . ?
N1 S1 C25 C26 -91.3(2) . . . . ?
N1 S1 C25 C29 85.9(2) . . . . ?
N1 C1 C2 N2 -35.21(19) . . . . ?
N1 C1 C2 C3 -157.92(18) . . . . ?
N1 C1 C9 C10 -46.9(3) . . . . ?
N1 C1 C9 C14 138.3(2) . . . . ?
N1 C15 C16 N3 63.5(3) . . . . ?
N1 C15 C16 C17 -115.7(2) . . . . ?
N2 C2 C3 C4 -43.2(3) . . . . ?
N2 C2 C3 C8 139.6(3) . . . . ?
N2 C15 C16 N3 -53.0(3) . . . . ?
N2 C15 C16 C17 127.8(2) . . . . ?
N3 C16 C17 C18 1.1(4) . . . . ?
N3 C20 C21 O3 0.7(5) . . . . ?
N3 C20 C21 C22 178.0(3) . . . . ?
C1 N1 C15 N2 7.4(2) . . . . ?
C1 N1 C15 C16 -118.12(19) . . . . ?
C1 C2 C3 C4 71.8(3) . . . . ?
C1 C2 C3 C8 -105.4(3) . . . . ?
C1 C9 C10 C11 -173.8(3) . . . . ?
C1 C9 C14 C13 174.2(3) . . . . ?
C2 N2 C15 N1 -31.4(2) . . . . ?
C2 N2 C15 C16 88.7(2) . . . . ?
C2 C1 C9 C10 68.7(3) . . . . ?
C2 C1 C9 C14 -106.1(2) . . . . ?
C2 C3 C4 C5 -177.3(3) . . . . ?
C2 C3 C8 C7 176.6(3) . . . . ?
C3 C4 C5 C6 1.2(6) . . . . ?
C4 C3 C8 C7 -0.7(5) . . . . ?
C4 C5 C6 C7 -1.5(7) . . . . ?
C5 C6 C7 C8 0.7(7) . . . . ?
C6 C7 C8 C3 0.4(6) . . . . ?
C8 C3 C4 C5 -0.1(5) . . . . ?
C9 C1 C2 N2 -158.79(17) . . . . ?
C9 C1 C2 C3 78.5(2) . . . . ?
C9 C10 C11 C12 -0.9(6) . . . . ?
C10 C9 C14 C13 -0.8(4) . . . . ?
C10 C11 C12 C13 0.2(7) . . . . ?
C11 C12 C13 C14 0.1(6) . . . . ?
C12 C13 C14 C9 0.2(5) . . . . ?
C14 C9 C10 C11 1.2(5) . . . . ?
C15 N1 C1 C2 17.4(2) . . . . ?
C15 N1 C1 C9 139.25(18) . . . . ?
C15 N2 C2 C1 42.4(2) . . . . ?
C15 N2 C2 C3 163.38(18) . . . . ?
C15 C16 C17 C18 -179.8(2) . . . . ?
C16 N3 C20 C19 0.8(4) . . . . ?
C16 N3 C20 C21 -178.0(2) . . . . ?
C16 C17 C18 C19 -0.7(4) . . . . ?
C17 C18 C19 C20 0.4(4) . . . . ?
C17 C18 C19 C24 178.7(3) . . . . ?
C18 C19 C20 N3 -0.5(4) . . . . ?
C18 C19 C20 C21 178.3(3) . . . . ?
C18 C19 C24 C23 -177.7(3) . . . . ?
C19 C20 C21 O3 -178.2(3) . . . . ?
C19 C20 C21 C22 -0.8(5) . . . . ?
C20 N3 C16 C15 179.7(2) . . . . ?
C20 N3 C16 C17 -1.1(3) . . . . ?
C20 C19 C24 C23 0.6(4) . . . . ?
C20 C21 C22 C23 1.4(6) . . . . ?
C21 C22 C23 C24 -0.9(6) . . . . ?
C22 C23 C24 C19 -0.1(5) . . . . ?
C24 C19 C20 N3 -178.9(2) . . . . ?
C24 C19 C20 C21 -0.1(4) . . . . ?
C25 S1 N1 C1 -61.95(17) . . . . ?
C25 S1 N1 C15 75.41(17) . . . . ?
C25 C26 C27 C28 -0.9(4) . . . . ?
C25 C29 C30 C28 -0.2(4) . . . . ?
C26 C25 C29 C30 0.4(4) . . . . ?
C26 C27 C28 C30 1.1(5) . . . . ?
C26 C27 C28 C31 179.3(3) . . . . ?
C27 C28 C30 C29 -0.5(4) . . . . ?
C29 C25 C26 C27 0.1(4) . . . . ?
C31 C28 C30 C29 -178.7(3) . . . . ?
C32 N2 C2 C1 171.24(19) . . . . ?
C32 N2 C2 C3 -67.8(3) . . . . ?
C32 N2 C15 N1 -160.4(2) . . . . ?
C32 N2 C15 C16 -40.3(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 2.730
_oxdiff_exptl_absorpt_empirical_full_min 0.439
