# Supplementary Information (SI) for Green 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_240408-pym-lzl-1
_database_code_depnum_ccdc_archive 'CCDC 2410640'
loop_
_audit_author_name
_audit_author_address
'Cui feihu'
;School of Chemistry and Pharmaceutical Sciences of Guangxi Normal University
China
;
_audit_update_record             
;
2024-12-19 deposited with the CCDC.	2025-05-19 downloaded from the CCDC.
;
_audit_creation_date             2024-12-19
_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         'C12 H14 N2 O2 S'
_chemical_formula_sum            'C12 H14 N2 O2 S'
_chemical_formula_weight         250.31
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5524(4)
_cell_length_b                   8.9178(5)
_cell_length_c                   9.3580(5)
_cell_angle_alpha                83.619(4)
_cell_angle_beta                 80.454(5)
_cell_angle_gamma                66.215(5)
_cell_volume                     568.07(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3842
_cell_measurement_temperature    296.74(10)
_cell_measurement_theta_max      76.6830
_cell_measurement_theta_min      5.3960
_shelx_estimated_absorpt_T_max   0.773
_shelx_estimated_absorpt_T_min   0.613
_exptl_absorpt_coefficient_mu    2.469
_exptl_absorpt_correction_T_max  0.762
_exptl_absorpt_correction_T_min  0.616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.115a (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_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5277
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.983
_diffrn_reflns_theta_min         4.798
_diffrn_ambient_temperature      296.74(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1903
_reflns_number_total             2201
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.936
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2201
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0844
_refine_ls_restrained_S_all      1.116
_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)+(0.1769P)²+0.4295P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2608
_refine_ls_wR_factor_ref         0.2676
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00A(H00A)
2.b Secondary CH2 refined with riding coordinates:
 C00B(H00B,H00C), C00F(H00G,H00H)
2.c Aromatic/amide H refined with riding coordinates:
 C00C(H00D), C00D(H00E), C00E(H00F)
2.d Idealised Me refined as rotating group:
 C00G(H00I,H00J,H00K), C00H(H00L,H00M,H00N)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
S001 S 0.59803(14) 0.72705(10) 0.66073(10) 0.0485(4) Uani 1 1 d . . . . .
O002 O 0.7053(5) 0.8196(4) 0.6869(3) 0.0632(9) Uani 1 1 d . . . . .
O003 O 0.3907(5) 0.8152(4) 0.6777(4) 0.0640(9) Uani 1 1 d . . . . .
N004 N 0.7987(5) 0.3747(3) 0.5821(3) 0.0454(8) Uani 1 1 d . . . . .
N005 N 0.6504(6) 0.5663(4) 0.7679(4) 0.0616(10) Uani 1 1 d . . . . .
C006 C 0.7716(6) 0.4879(4) 0.4628(4) 0.0434(8) Uani 1 1 d . . . . .
C007 C 0.6788(6) 0.6558(4) 0.4851(4) 0.0450(9) Uani 1 1 d . . . . .
C008 C 0.7377(6) 0.4186(5) 0.7197(4) 0.0468(9) Uani 1 1 d . . . . .
C009 C 0.7126(7) 0.7186(5) 0.2258(5) 0.0564(10) Uani 1 1 d . . . . .
C00A C 0.7884(7) 0.2679(5) 0.8169(5) 0.0610(11) Uani 1 1 d . . . . .
H00A H 0.662517 0.263281 0.810462 0.073 Uiso 1 1 calc R U . . .
C00B C 0.8913(7) 0.1954(5) 0.5679(5) 0.0551(10) Uani 1 1 d . . . . .
H00B H 1.023846 0.162563 0.518635 0.066 Uiso 1 1 calc R U . . .
H00C H 0.817446 0.158940 0.514543 0.066 Uiso 1 1 calc R U . . .
C00C C 0.8363(7) 0.4363(5) 0.3221(5) 0.0554(10) Uani 1 1 d . . . . .
H00D H 0.898995 0.324949 0.305602 0.067 Uiso 1 1 calc R U . . .
C00D C 0.6483(7) 0.7702(5) 0.3675(5) 0.0569(11) Uani 1 1 d . . . . .
H00E H 0.584679 0.881592 0.383783 0.068 Uiso 1 1 calc R U . . .
C00E C 0.8075(7) 0.5503(6) 0.2068(5) 0.0611(11) Uani 1 1 d . . . . .
H00F H 0.852924 0.513851 0.113151 0.073 Uiso 1 1 calc R U . . .
C00F C 0.8893(8) 0.1255(5) 0.7238(5) 0.0616(12) Uani 1 1 d . . . . .
H00G H 0.820109 0.052866 0.739261 0.074 Uiso 1 1 calc R U . . .
H00H H 1.021534 0.064168 0.745746 0.074 Uiso 1 1 calc R U . . .
C00G C 0.7458(9) 0.2725(6) 0.9607(5) 0.0750(15) Uani 1 1 d . . . . .
H00I H 0.835309 0.304028 0.999010 0.112 Uiso 1 1 calc R U . . .
H00J H 0.756280 0.165910 1.001075 0.112 Uiso 1 1 calc R U . . .
H00K H 0.614924 0.350800 0.985621 0.112 Uiso 1 1 calc R U . . .
C00H C 0.6801(10) 0.8411(7) 0.0983(6) 0.0825(17) Uani 1 1 d . . . . .
H00L H 0.612486 0.950049 0.132497 0.124 Uiso 1 1 calc R U . . .
H00M H 0.603220 0.820422 0.036888 0.124 Uiso 1 1 calc R U . . .
H00N H 0.803719 0.830973 0.044263 0.124 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
S001 O002 1.431(3) . ?
S001 O003 1.431(3) . ?
S001 N005 1.604(4) . ?
S001 C007 1.751(4) . ?
N004 C006 1.402(5) . ?
N004 C008 1.339(5) . ?
N004 C00B 1.476(5) . ?
N005 C008 1.306(5) . ?
C006 C007 1.397(5) . ?
C006 C00C 1.386(6) . ?
C007 C00D 1.396(5) . ?
C008 C00A 1.486(5) . ?
C009 C00D 1.396(6) . ?
C009 C00E 1.395(6) . ?
C009 C00H 1.506(6) . ?
C00A H00A 0.9800 . ?
C00A C00F 1.483(6) . ?
C00A C00G 1.332(7) . ?
C00B H00B 0.9700 . ?
C00B H00C 0.9700 . ?
C00B C00F 1.521(6) . ?
C00C H00D 0.9300 . ?
C00C C00E 1.379(6) . ?
C00D H00E 0.9300 . ?
C00E H00F 0.9300 . ?
C00F H00G 0.9700 . ?
C00F H00H 0.9700 . ?
C00G H00I 0.9600 . ?
C00G H00J 0.9600 . ?
C00G H00K 0.9600 . ?
C00H H00L 0.9600 . ?
C00H H00M 0.9600 . ?
C00H H00N 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
O002 S001 N005 109.1(2) . . ?
O002 S001 C007 108.67(19) . . ?
O003 S001 O002 114.6(2) . . ?
O003 S001 N005 108.9(2) . . ?
O003 S001 C007 109.42(19) . . ?
N005 S001 C007 105.82(18) . . ?
C006 N004 C00B 123.2(3) . . ?
C008 N004 C006 123.3(3) . . ?
C008 N004 C00B 113.4(3) . . ?
C008 N005 S001 122.0(3) . . ?
C007 C006 N004 119.8(3) . . ?
C00C C006 N004 121.2(3) . . ?
C00C C006 C007 119.0(4) . . ?
C006 C007 S001 120.7(3) . . ?
C00D C007 S001 118.6(3) . . ?
C00D C007 C006 120.6(4) . . ?
N004 C008 C00A 108.8(3) . . ?
N005 C008 N004 128.3(4) . . ?
N005 C008 C00A 122.9(4) . . ?
C00D C009 C00H 120.8(4) . . ?
C00E C009 C00D 117.7(4) . . ?
C00E C009 C00H 121.4(4) . . ?
C008 C00A H00A 90.1 . . ?
C00F C00A C008 107.4(4) . . ?
C00F C00A H00A 90.1 . . ?
C00G C00A C008 122.6(4) . . ?
C00G C00A H00A 90.1 . . ?
C00G C00A C00F 130.0(4) . . ?
N004 C00B H00B 110.9 . . ?
N004 C00B H00C 110.9 . . ?
N004 C00B C00F 104.1(3) . . ?
H00B C00B H00C 109.0 . . ?
C00F C00B H00B 110.9 . . ?
C00F C00B H00C 110.9 . . ?
C006 C00C H00D 120.0 . . ?
C00E C00C C006 119.9(4) . . ?
C00E C00C H00D 120.0 . . ?
C007 C00D H00E 119.8 . . ?
C009 C00D C007 120.4(4) . . ?
C009 C00D H00E 119.8 . . ?
C009 C00E H00F 118.9 . . ?
C00C C00E C009 122.2(4) . . ?
C00C C00E H00F 118.9 . . ?
C00A C00F C00B 106.3(3) . . ?
C00A C00F H00G 110.5 . . ?
C00A C00F H00H 110.5 . . ?
C00B C00F H00G 110.5 . . ?
C00B C00F H00H 110.5 . . ?
H00G C00F H00H 108.7 . . ?
C00A C00G H00I 109.5 . . ?
C00A C00G H00J 109.5 . . ?
C00A C00G H00K 109.5 . . ?
H00I C00G H00J 109.5 . . ?
H00I C00G H00K 109.5 . . ?
H00J C00G H00K 109.5 . . ?
C009 C00H H00L 109.5 . . ?
C009 C00H H00M 109.5 . . ?
C009 C00H H00N 109.5 . . ?
H00L C00H H00M 109.5 . . ?
H00L C00H H00N 109.5 . . ?
H00M C00H H00N 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
S001 N005 C008 N004 0.9(7) . . . . ?
S001 N005 C008 C00A 179.7(3) . . . . ?
S001 C007 C00D C009 179.2(3) . . . . ?
O002 S001 N005 C008 -116.2(4) . . . . ?
O002 S001 C007 C006 115.8(4) . . . . ?
O002 S001 C007 C00D -64.3(4) . . . . ?
O003 S001 N005 C008 118.1(4) . . . . ?
O003 S001 C007 C006 -118.5(4) . . . . ?
O003 S001 C007 C00D 61.4(4) . . . . ?
N004 C006 C007 S001 0.8(6) . . . . ?
N004 C006 C007 C00D -179.2(3) . . . . ?
N004 C006 C00C C00E 179.9(4) . . . . ?
N004 C008 C00A C00F 0.4(5) . . . . ?
N004 C008 C00A C00G -179.9(5) . . . . ?
N004 C00B C00F C00A 2.5(5) . . . . ?
N005 S001 C007 C006 -1.3(4) . . . . ?
N005 S001 C007 C00D 178.6(3) . . . . ?
N005 C008 C00A C00F -178.6(4) . . . . ?
N005 C008 C00A C00G 1.0(8) . . . . ?
C006 N004 C008 N005 -1.7(7) . . . . ?
C006 N004 C008 C00A 179.3(4) . . . . ?
C006 N004 C00B C00F 179.6(4) . . . . ?
C006 C007 C00D C009 -0.9(7) . . . . ?
C006 C00C C00E C009 -0.7(7) . . . . ?
C007 S001 N005 C008 0.5(5) . . . . ?
C007 C006 C00C C00E -0.3(7) . . . . ?
C008 N004 C006 C007 0.7(6) . . . . ?
C008 N004 C006 C00C -179.5(4) . . . . ?
C008 N004 C00B C00F -2.4(5) . . . . ?
C008 C00A C00F C00B -1.8(5) . . . . ?
C00B N004 C006 C007 178.6(4) . . . . ?
C00B N004 C006 C00C -1.7(6) . . . . ?
C00B N004 C008 N005 -179.8(4) . . . . ?
C00B N004 C008 C00A 1.3(5) . . . . ?
C00C C006 C007 S001 -179.0(3) . . . . ?
C00C C006 C007 C00D 1.1(6) . . . . ?
C00D C009 C00E C00C 0.9(7) . . . . ?
C00E C009 C00D C007 -0.1(7) . . . . ?
C00G C00A C00F C00B 178.5(6) . . . . ?
C00H C009 C00D C007 179.9(4) . . . . ?
C00H C009 C00E C00C -179.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_20240408-pym-lzl-221_auto
_database_code_depnum_ccdc_archive 'CCDC 2410803'
loop_
_audit_author_name
_audit_author_address
'Cui feihu'
;School of Chemistry and Pharmaceutical Sciences of Guangxi Normal University
China
;
_audit_update_record             
;
2024-12-19 deposited with the CCDC.	2025-05-19 downloaded from the CCDC.
;
_audit_creation_date             2024-12-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H16 N2 O5 S2'
_chemical_formula_sum            'C13 H16 N2 O5 S2'
_chemical_formula_weight         344.40
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.27430(10)
_cell_length_b                   24.3447(3)
_cell_length_c                   11.0893(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.9450(10)
_cell_angle_gamma                90
_cell_volume                     3021.34(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    14429
_cell_measurement_temperature    295.81(10)
_cell_measurement_theta_max      76.9980
_cell_measurement_theta_min      3.6220
_shelx_estimated_absorpt_T_max   0.645
_shelx_estimated_absorpt_T_min   0.546
_exptl_absorpt_coefficient_mu    3.438
_exptl_absorpt_correction_T_max  0.618
_exptl_absorpt_correction_T_min  0.528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.115a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            23617
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.389
_diffrn_reflns_theta_min         3.631
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.81(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -100.00 -71.00   0.50    0.13    --  -47.70-125.00  90.00   58
  2  ω   -117.00 -78.00   0.50    0.13    --  -47.70-126.00  48.00   78
  3  ω   -113.00 -78.00   0.50    0.13    --  -47.70-125.00 -60.00   70
  4  ω   -112.00 -87.00   0.50    0.13    --  -47.70-144.00-119.00   50
  5  ω   -117.00 -70.00   0.50    0.13    --  -47.70-125.00-180.00   94
  6  ω   -126.00 -70.00   0.50    0.30    --  -91.75 -77.00 -30.00  112
  7  ω    -23.00  28.00   0.50    0.13    --  -47.70  19.00 -90.00  102
  8  ω    -47.00 -22.00   0.50    0.13    --  -47.70 144.00 -65.00   50
  9  ω   -103.00 -63.00   0.50    0.13    --  -47.70 144.00 -65.00   80
 10  ω    -87.00 -62.00   0.50    0.30    --  -91.75 144.00 -65.00   50
 11  ω    -81.00 -23.00   0.50    0.30    --  -91.75 125.00 -90.00  116
 12  ω    -81.00 -56.00   0.50    0.30    --  -91.75 126.00 125.00   50
 13  ω     -7.00  25.00   0.50    0.13    --  -47.70  19.00 -30.00   64
 14  ω     99.00 174.00   0.50    0.30    --  107.74  19.00 120.00  150
 15  ω     79.00 158.00   0.50    0.30    --  107.74 144.00 -65.00  158
 16  ω    100.00 174.00   0.50    0.30    --  107.74  19.00  60.00  148
 17  ω     35.00  65.00   0.50    0.30    --  107.74 -57.00  90.00   60
 18  ω     35.00 104.00   0.50    0.30    --  107.74 -77.00  60.00  138
 19  ω     35.00  64.00   0.50    0.30    --  107.74 -57.00-180.00   58
 20  ω     46.00 102.00   0.50    0.30    --  107.74 -99.00-120.00  112
 21  ω     76.00 104.00   0.50    0.30    --  107.74 -99.00 -90.00   56
 22  ω    103.00 129.00   0.50    0.30    --  107.74-144.00-119.00   52
 23  ω     38.00 115.00   0.50    0.30    --  107.74-126.00  48.00  154
 24  ω     39.00  64.00   0.50    0.13    --   47.70-126.00  48.00   50
 25  ω     51.00  79.00   0.50    0.13    --   47.70-144.00-119.00   56
 26  ω   -108.00 -72.00   0.50    0.30    --  -91.75-144.00-119.00   72
 27  ω   -137.00-112.00   0.50    0.30    --  -91.75 -99.00-180.00   50
 28  ω   -140.00-115.00   0.50    0.30    --  -91.75-126.00  48.00   50
;
_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      0.0938546000
_diffrn_orient_matrix_UB_12      0.0028743000
_diffrn_orient_matrix_UB_13      -0.0898075000
_diffrn_orient_matrix_UB_21      0.0023199000
_diffrn_orient_matrix_UB_22      0.0630468000
_diffrn_orient_matrix_UB_23      0.0113346000
_diffrn_orient_matrix_UB_31      0.1006835000
_diffrn_orient_matrix_UB_32      -0.0041653000
_diffrn_orient_matrix_UB_33      0.1068405000
_diffrn_oxdiff_digest_frames     
;
013d750926503b8250941c014730d50aa202338be24
;
_diffrn_oxdiff_digest_hkl        
;
4394a08121ad04d5837beb42bc5924cd5f8b34
;
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5028
_reflns_number_total             6084
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.115a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.115a 64-bit (release 15-03-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.115a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         6084
_refine_ls_number_restraints     190
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0686
_refine_ls_restrained_S_all      1.149
_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)+(0.0834P)²+4.2351P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1843
_refine_ls_wR_factor_ref         0.1916
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C8-C11B
 with sigma of 0.02
 C10-C11B
 with sigma of 0.02
 C11B-C12B
 with sigma of 0.02
 C12B-S2
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(O4) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Sof(O8B)=Sof(O9B)=Sof(O10B)=Sof(H23C)=Sof(H23D)=Sof(C24B)=Sof(H24B)=Sof(C25B)=
 Sof(H25C)=Sof(H25D)=Sof(C26B)=Sof(H26D)=Sof(H26E)=Sof(H26F)=1-FVAR(1)
 Sof(O8A)=Sof(O9A)=Sof(O10A)=Sof(H23A)=Sof(H23B)=Sof(C24A)=Sof(H24A)=Sof(C25A)=
 Sof(H25A)=Sof(H25B)=Sof(C26A)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(1)
 Sof(H10A)=Sof(H10B)=Sof(C11B)=Sof(H11B)=Sof(C12B)=Sof(H12C)=Sof(H12D)=1-FVAR(2)
 Sof(H10C)=Sof(H10D)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=Sof(H12B)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C11B(H11B)
4.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C12B(H12C,H12D)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7)
4.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C13(H13A,H13B,H13C)
;
_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
N3 N 0.9391(2) 0.56797(12) 0.1532(3) 0.0447(6) Uani 1 1 d . . . . .
S3 S 0.69172(7) 0.56604(3) 0.03019(8) 0.0451(2) Uani 1 1 d . . . . .
N4 N 0.7540(3) 0.61474(13) 0.1133(3) 0.0575(8) Uani 1 1 d . . . . .
S4 S 0.89950(12) 0.75651(4) 0.32722(10) 0.0678(3) Uani 1 1 d D U . . .
O6 O 0.7015(3) 0.57778(13) -0.0941(3) 0.0735(9) Uani 1 1 d . . . . .
O7 O 0.5738(2) 0.55900(13) 0.0610(3) 0.0734(9) Uani 1 1 d . . . . .
O8A O 0.8122(6) 0.7473(4) 0.3988(7) 0.133(3) Uani 0.716(5) 1 d D U P A 1
O8B O 0.882(2) 0.7522(8) 0.4543(10) 0.150(5) Uani 0.284(5) 1 d D U P A 2
O9A O 1.0209(5) 0.7571(3) 0.3850(6) 0.108(2) Uani 0.716(5) 1 d D U P A 1
O9B O 1.0068(10) 0.7763(6) 0.3212(17) 0.098(4) Uani 0.284(5) 1 d D U P A 2
O10A O 0.8885(5) 0.8095(2) 0.2504(5) 0.1007(18) Uani 0.716(5) 1 d D U P A 1
O10B O 0.7968(11) 0.8023(5) 0.2891(12) 0.091(3) Uani 0.284(5) 1 d D U P A 2
C14 C 0.7510(5) 0.35316(17) 0.0460(4) 0.0744(13) Uani 1 1 d . . . . .
H14A H 0.672582 0.351076 0.071118 0.112 Uiso 1 1 calc GR . . . .
H14B H 0.801950 0.326412 0.089660 0.112 Uiso 1 1 calc GR . . . .
H14C H 0.746157 0.345914 -0.039598 0.112 Uiso 1 1 calc GR . . . .
C15 C 0.8017(4) 0.40981(15) 0.0721(3) 0.0533(9) Uani 1 1 d . . . . .
C16 C 0.7305(3) 0.45593(14) 0.0497(3) 0.0454(7) Uani 1 1 d . . . . .
H16 H 0.650399 0.451975 0.019078 0.055 Uiso 1 1 calc R . . . .
C17 C 0.7783(3) 0.50833(13) 0.0727(3) 0.0398(7) Uani 1 1 d . . . . .
C18 C 0.8967(3) 0.51525(14) 0.1224(3) 0.0417(7) Uani 1 1 d . . . . .
C19 C 0.9684(3) 0.46864(16) 0.1452(4) 0.0547(9) Uani 1 1 d . . . . .
H19 H 1.047971 0.472144 0.177747 0.066 Uiso 1 1 calc R . . . .
C20 C 0.9199(4) 0.41754(17) 0.1188(4) 0.0594(10) Uani 1 1 d . . . . .
H20 H 0.968787 0.386870 0.133012 0.071 Uiso 1 1 calc R . . . .
C21 C 0.8656(3) 0.61087(15) 0.1565(3) 0.0511(8) Uani 1 1 d D . . . .
C22 C 1.0603(3) 0.57887(18) 0.2146(4) 0.0590(10) Uani 1 1 d . . . . .
H22A H 1.120641 0.569821 0.162529 0.071 Uiso 1 1 calc R . . . .
H22B H 1.075568 0.558142 0.289604 0.071 Uiso 1 1 calc R . . . .
C23 C 1.0577(4) 0.6396(2) 0.2392(6) 0.0851(15) Uani 1 1 d D . . . .
H23A H 1.103036 0.648101 0.316955 0.102 Uiso 0.716(5) 1 calc R . P A 1
H23B H 1.091555 0.659845 0.176219 0.102 Uiso 0.716(5) 1 calc R . P A 1
H23C H 1.120081 0.657615 0.200791 0.102 Uiso 0.284(5) 1 calc R . P A 2
H23D H 1.073097 0.646058 0.326004 0.102 Uiso 0.284(5) 1 calc R . P A 2
C24A C 0.9305(5) 0.6540(2) 0.2401(6) 0.0569(15) Uani 0.716(5) 1 d D U P A 1
H24A H 0.909738 0.648026 0.322390 0.068 Uiso 0.716(5) 1 calc R . P A 1
C24B C 0.9377(11) 0.6637(6) 0.1909(14) 0.057(3) Uani 0.284(5) 1 d D U P A 2
H24B H 0.944297 0.686202 0.118652 0.069 Uiso 0.284(5) 1 calc R . P A 2
C25A C 0.8905(7) 0.7111(3) 0.2003(6) 0.0774(17) Uani 0.716(5) 1 d D U P A 1
H25A H 0.808777 0.709816 0.161243 0.093 Uiso 0.716(5) 1 calc R . P A 1
H25B H 0.940572 0.724811 0.141743 0.093 Uiso 0.716(5) 1 calc R . P A 1
C25B C 0.8590(13) 0.6912(5) 0.2722(13) 0.062(3) Uani 0.284(5) 1 d D U P A 2
H25C H 0.854046 0.667324 0.341564 0.075 Uiso 0.284(5) 1 calc R . P A 2
H25D H 0.779313 0.693608 0.228460 0.075 Uiso 0.284(5) 1 calc R . P A 2
C26A C 0.7966(12) 0.8318(7) 0.1926(14) 0.109(5) Uani 0.716(5) 1 d D U P A 1
H26A H 0.805102 0.832741 0.107480 0.164 Uiso 0.716(5) 1 calc GR . P A 1
H26B H 0.788478 0.868600 0.221653 0.164 Uiso 0.716(5) 1 calc GR . P A 1
H26C H 0.726863 0.810921 0.204893 0.164 Uiso 0.716(5) 1 calc GR . P A 1
C26B C 0.758(3) 0.8307(14) 0.198(3) 0.076(7) Uani 0.284(5) 1 d D U P A 2
H26D H 0.745285 0.807526 0.128006 0.114 Uiso 0.284(5) 1 calc GR . P A 2
H26E H 0.815933 0.858460 0.185664 0.114 Uiso 0.284(5) 1 calc GR . P A 2
H26F H 0.684468 0.847757 0.212276 0.114 Uiso 0.284(5) 1 calc GR . P A 2
C1 C 0.8344(5) 0.3255(2) 0.4017(5) 0.0863(16) Uani 1 1 d . . . . .
H1A H 0.915260 0.334591 0.432574 0.129 Uiso 1 1 calc GR . . . .
H1B H 0.833054 0.308026 0.323975 0.129 Uiso 1 1 calc GR . . . .
H1C H 0.801946 0.301039 0.457133 0.129 Uiso 1 1 calc GR . . . .
N1 N 0.5520(2) 0.52134(11) 0.3482(3) 0.0436(6) Uani 1 1 d . . . . .
O1 O 0.8106(3) 0.53414(12) 0.6031(2) 0.0611(7) Uani 1 1 d . . . . .
S1 S 0.80007(7) 0.53704(3) 0.47381(7) 0.0416(2) Uani 1 1 d . . . . .
C2 C 0.7601(4) 0.37747(15) 0.3882(4) 0.0573(9) Uani 1 1 d . . . . .
N2 N 0.7039(3) 0.58368(13) 0.4282(4) 0.0626(9) Uani 1 1 d . . . . .
O2 O 0.9065(2) 0.54907(12) 0.4226(3) 0.0653(7) Uani 1 1 d . . . . .
S2 S 0.44357(11) 0.72047(4) 0.31882(14) 0.0799(4) Uani 1 1 d D . . . .
C3 C 0.6418(4) 0.37623(15) 0.3369(4) 0.0575(9) Uani 1 1 d . . . . .
H3 H 0.608315 0.342633 0.311550 0.069 Uiso 1 1 calc R . . . .
O3 O 0.5057(5) 0.7461(2) 0.2304(5) 0.1337(18) Uani 1 1 d . . . . .
C4 C 0.5718(4) 0.42259(15) 0.3220(3) 0.0528(9) Uani 1 1 d . . . . .
H4 H 0.493195 0.420240 0.285670 0.063 Uiso 1 1 calc R . . . .
O4 O 0.3285(4) 0.70729(18) 0.2778(6) 0.143(2) Uani 1 1 d . U . . .
C5 C 0.6201(3) 0.47336(13) 0.3620(3) 0.0410(7) Uani 1 1 d . . . . .
O5 O 0.4508(4) 0.7598(2) 0.4262(5) 0.1189(15) Uani 1 1 d . . . . .
C6 C 0.7387(3) 0.47498(13) 0.4144(3) 0.0415(7) Uani 1 1 d . . . . .
C7 C 0.8082(3) 0.42774(15) 0.4257(3) 0.0529(9) Uani 1 1 d . . . . .
H7 H 0.887818 0.429957 0.458967 0.063 Uiso 1 1 calc R . . . .
C8 C 0.5983(3) 0.57119(14) 0.3764(4) 0.0507(9) Uani 1 1 d D . . . .
C9 C 0.4298(3) 0.52384(16) 0.2844(4) 0.0542(9) Uani 1 1 d . . . . .
H9A H 0.376428 0.500041 0.322763 0.065 Uiso 1 1 calc R . . . .
H9B H 0.428400 0.513189 0.199932 0.065 Uiso 1 1 calc R . . . .
C10 C 0.3952(3) 0.58309(17) 0.2950(4) 0.0635(11) Uani 1 1 d D . . . .
H10A H 0.348486 0.588123 0.362119 0.076 Uiso 0.653(8) 1 calc R . P B 1
H10B H 0.348334 0.595462 0.220835 0.076 Uiso 0.653(8) 1 calc R . P B 1
H10C H 0.380759 0.599525 0.214878 0.076 Uiso 0.347(8) 1 calc R . P B 2
H10D H 0.322345 0.585780 0.333093 0.076 Uiso 0.347(8) 1 calc R . P B 2
C11A C 0.4943(9) 0.6128(4) 0.3699(12) 0.047(2) Uani 0.347(8) 1 d D U P B 2
H11A H 0.473198 0.621557 0.450867 0.057 Uiso 0.347(8) 1 calc R . P B 2
C11B C 0.5133(5) 0.6152(2) 0.3174(7) 0.0471(15) Uani 0.653(8) 1 d D U P B 1
H11B H 0.538436 0.624982 0.238646 0.056 Uiso 0.653(8) 1 calc R . P B 1
C12A C 0.5427(9) 0.6627(4) 0.3099(12) 0.054(2) Uani 0.347(8) 1 d D U P B 2
H12A H 0.549893 0.654559 0.225442 0.065 Uiso 0.347(8) 1 calc R . P B 2
H12B H 0.621436 0.671688 0.350198 0.065 Uiso 0.347(8) 1 calc R . P B 2
C12B C 0.5221(5) 0.6654(2) 0.3969(6) 0.0516(15) Uani 0.653(8) 1 d D U P B 1
H12C H 0.605369 0.675462 0.417746 0.062 Uiso 0.653(8) 1 calc R . P B 1
H12D H 0.488422 0.657759 0.471541 0.062 Uiso 0.653(8) 1 calc R . P B 1
C13 C 0.5542(5) 0.7936(3) 0.4580(6) 0.104(2) Uani 1 1 d . . . . .
H13A H 0.573179 0.812769 0.387211 0.156 Uiso 1 1 calc GR . . . .
H13B H 0.620529 0.770906 0.489236 0.156 Uiso 1 1 calc GR . . . .
H13C H 0.537873 0.819638 0.518841 0.156 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N3 C18 1.398(4) . ?
N3 C21 1.336(5) . ?
N3 C22 1.475(4) . ?
S3 N4 1.610(3) . ?
S3 O6 1.425(3) . ?
S3 O7 1.423(3) . ?
S3 C17 1.743(3) . ?
N4 C21 1.294(5) . ?
S4 O8A 1.356(6) . ?
S4 O8B 1.452(12) . ?
S4 O9A 1.440(5) . ?
S4 O9B 1.311(10) . ?
S4 O10A 1.543(5) . ?
S4 O10B 1.625(11) . ?
S4 C25A 1.782(6) . ?
S4 C25B 1.745(10) . ?
O10A C26A 1.272(10) . ?
O10B C26B 1.254(18) . ?
C14 C15 1.508(5) . ?
C15 C16 1.386(5) . ?
C15 C20 1.383(6) . ?
C16 C17 1.396(5) . ?
C17 C18 1.391(4) . ?
C18 C19 1.398(5) . ?
C19 C20 1.376(6) . ?
C21 C24A 1.528(6) . ?
C21 C24B 1.545(13) . ?
C22 C23 1.504(7) . ?
C23 C24A 1.478(8) . ?
C23 C24B 1.513(14) . ?
C24A C25A 1.511(8) . ?
C24B C25B 1.497(15) . ?
C1 C2 1.514(6) . ?
N1 C5 1.396(4) . ?
N1 C8 1.343(4) . ?
N1 C9 1.472(4) . ?
O1 S1 1.426(3) . ?
S1 N2 1.609(3) . ?
S1 O2 1.419(3) . ?
S1 C6 1.756(3) . ?
C2 C3 1.386(6) . ?
C2 C7 1.382(5) . ?
N2 C8 1.295(4) . ?
S2 O3 1.417(6) . ?
S2 O4 1.360(4) . ?
S2 O5 1.522(5) . ?
S2 C12A 1.806(9) . ?
S2 C12B 1.773(5) . ?
C3 C4 1.376(6) . ?
C4 C5 1.401(5) . ?
C5 C6 1.393(4) . ?
O5 C13 1.435(7) . ?
C6 C7 1.389(5) . ?
C8 C11A 1.545(11) . ?
C8 C11B 1.530(6) . ?
C9 C10 1.503(6) . ?
C10 C11A 1.495(11) . ?
C10 C11B 1.538(7) . ?
C11A C12A 1.518(13) . ?
C11B C12B 1.504(8) . ?

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
C18 N3 C22 123.3(3) . . ?
C21 N3 C18 122.0(3) . . ?
C21 N3 C22 112.9(3) . . ?
N4 S3 C17 104.32(16) . . ?
O6 S3 N4 109.0(2) . . ?
O6 S3 C17 108.50(17) . . ?
O7 S3 N4 107.89(19) . . ?
O7 S3 O6 116.1(2) . . ?
O7 S3 C17 110.29(17) . . ?
C21 N4 S3 119.7(3) . . ?
O8A S4 O9A 117.4(5) . . ?
O8A S4 O10A 116.5(4) . . ?
O8A S4 C25A 112.6(5) . . ?
O8B S4 O10B 97.2(8) . . ?
O8B S4 C25B 102.2(8) . . ?
O9A S4 O10A 104.2(4) . . ?
O9A S4 C25A 108.5(4) . . ?
O9B S4 O8B 108.2(12) . . ?
O9B S4 O10B 111.6(7) . . ?
O9B S4 C25B 121.4(8) . . ?
O10A S4 C25A 95.1(3) . . ?
O10B S4 C25B 112.7(7) . . ?
C26A O10A S4 129.9(8) . . ?
C26B O10B S4 139(2) . . ?
C16 C15 C14 120.6(4) . . ?
C20 C15 C14 121.5(4) . . ?
C20 C15 C16 117.9(3) . . ?
C15 C16 C17 120.3(3) . . ?
C16 C17 S3 119.7(2) . . ?
C18 C17 S3 119.2(3) . . ?
C18 C17 C16 120.9(3) . . ?
N3 C18 C19 121.9(3) . . ?
C17 C18 N3 119.4(3) . . ?
C17 C18 C19 118.6(3) . . ?
C20 C19 C18 119.3(3) . . ?
C19 C20 C15 122.9(3) . . ?
N3 C21 C24A 107.5(3) . . ?
N3 C21 C24B 110.4(6) . . ?
N4 C21 N3 128.7(3) . . ?
N4 C21 C24A 123.2(4) . . ?
N4 C21 C24B 119.3(6) . . ?
N3 C22 C23 102.9(3) . . ?
C22 C23 C24B 110.7(6) . . ?
C24A C23 C22 105.9(4) . . ?
C23 C24A C21 103.1(4) . . ?
C23 C24A C25A 118.2(6) . . ?
C25A C24A C21 110.6(5) . . ?
C23 C24B C21 100.7(8) . . ?
C25B C24B C21 100.8(9) . . ?
C25B C24B C23 122.0(13) . . ?
C24A C25A S4 110.7(4) . . ?
C24B C25B S4 117.9(9) . . ?
C5 N1 C9 123.9(3) . . ?
C8 N1 C5 122.5(3) . . ?
C8 N1 C9 112.9(3) . . ?
O1 S1 N2 108.8(2) . . ?
O1 S1 C6 108.40(16) . . ?
N2 S1 C6 105.62(15) . . ?
O2 S1 O1 116.18(18) . . ?
O2 S1 N2 107.38(19) . . ?
O2 S1 C6 109.96(17) . . ?
C3 C2 C1 121.0(4) . . ?
C7 C2 C1 121.2(4) . . ?
C7 C2 C3 117.8(3) . . ?
C8 N2 S1 121.5(3) . . ?
O3 S2 O5 106.3(3) . . ?
O3 S2 C12A 86.8(4) . . ?
O3 S2 C12B 114.3(3) . . ?
O4 S2 O3 113.8(4) . . ?
O4 S2 O5 111.6(3) . . ?
O4 S2 C12A 111.7(4) . . ?
O4 S2 C12B 112.7(3) . . ?
O5 S2 C12A 123.9(4) . . ?
O5 S2 C12B 96.7(3) . . ?
C4 C3 C2 122.8(3) . . ?
C3 C4 C5 119.4(3) . . ?
N1 C5 C4 121.1(3) . . ?
C6 C5 N1 120.6(3) . . ?
C6 C5 C4 118.3(3) . . ?
C13 O5 S2 121.2(4) . . ?
C5 C6 S1 119.7(3) . . ?
C7 C6 S1 119.1(3) . . ?
C7 C6 C5 121.1(3) . . ?
C2 C7 C6 120.7(4) . . ?
N1 C8 C11A 108.0(5) . . ?
N1 C8 C11B 109.1(3) . . ?
N2 C8 N1 128.8(3) . . ?
N2 C8 C11A 121.3(5) . . ?
N2 C8 C11B 121.4(4) . . ?
N1 C9 C10 103.8(3) . . ?
C9 C10 C11B 105.8(3) . . ?
C11A C10 C9 108.9(5) . . ?
C10 C11A C8 102.8(7) . . ?
C10 C11A C12A 115.3(9) . . ?
C12A C11A C8 103.5(8) . . ?
C8 C11B C10 101.5(4) . . ?
C12B C11B C8 109.0(4) . . ?
C12B C11B C10 120.2(6) . . ?
C11A C12A S2 110.0(8) . . ?
C11B C12B S2 109.6(4) . . ?

_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 4.287
_oxdiff_exptl_absorpt_empirical_full_min 0.560
