# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2361107'
loop_
_audit_author_name
_audit_author_address
'Huifeng Liu '
;Northeastern University
China
;
_audit_update_record             
;
2024-06-06 deposited with the CCDC.	2024-10-09 downloaded from the CCDC.
;
_audit_creation_date             2023-07-11
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H8 O6 S2, C34 H50 N2 O4'
_chemical_formula_sum            'C46 H58 N2 O10 S2'
_chemical_formula_weight         863.06
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, -z'
'-x, y, -z+1/2'
'-x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'

_cell_length_a                   9.0954(14)
_cell_length_b                   28.981(4)
_cell_length_c                   20.898(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5508.5(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4728
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.00
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.958
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6298
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1402 before and 0.0479 after correction.
The Ratio of minimum to maximum transmission is 0.8440.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.041
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.7462
_exptl_transmission_factor_min   0.6298
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19100
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.336
_diffrn_reflns_theta_min         1.405
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.758
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.856
_reflns_number_gt                4538
_reflns_number_total             8118
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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  'olex2.refine 1.5-beta (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 
;
 Flack x determined using 1530 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         8118
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      0.999
_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)+(0.0690P)²+0.0100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1414
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C14(H14), C16(H16), C19(H19), C20(H20)
1.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C15(H15A,H15B), C17(H17A,H17B), C18(H18A,H18B)
1.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11)
1.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
C1 C -0.0143(3) 0.81704(9) 0.08131(12) 0.0568(6) Uani 1 1 d . . . . .
C2 C 0.1115(3) 0.80170(9) 0.11259(13) 0.0585(6) Uani 1 1 d . . . . .
H2 H 0.1917 0.7911 0.0892 0.070 Uiso 1 1 calc R U . . .
C3 C 0.1163(3) 0.80236(9) 0.17834(13) 0.0568(6) Uani 1 1 d . . . . .
H3 H 0.2016 0.7929 0.1991 0.068 Uiso 1 1 calc R U . . .
C4 C -0.0023(2) 0.81667(9) 0.21433(11) 0.0530(6) Uani 1 1 d . . . . .
C5 C -0.1264(3) 0.83140(9) 0.18186(13) 0.0613(7) Uani 1 1 d . . . . .
H5 H -0.2075 0.8414 0.2051 0.074 Uiso 1 1 calc R U . . .
C6 C -0.1327(3) 0.83156(10) 0.11632(13) 0.0631(7) Uani 1 1 d . . . . .
H6 H -0.2175 0.8415 0.0956 0.076 Uiso 1 1 calc R U . . .
C7 C 0.6395(3) 0.82440(10) -0.11963(13) 0.0591(7) Uani 1 1 d . . . . .
H7 H 0.7256 0.8341 -0.0997 0.071 Uiso 1 1 calc R U . . .
C8 C 0.6336(3) 0.82132(10) -0.18450(12) 0.0574(6) Uani 1 1 d . . . . .
H8 H 0.7165 0.8281 -0.2088 0.069 Uiso 1 1 calc R U . . .
C9 C 0.5049(2) 0.80823(8) -0.21446(10) 0.0457(5) Uani 1 1 d . . . . .
C10 C 0.3857(3) 0.79625(9) -0.17681(11) 0.0528(6) Uani 1 1 d . . . . .
H10 H 0.2986 0.7862 -0.1956 0.063 Uiso 1 1 calc R U . . .
C11 C 0.3973(3) 0.79935(9) -0.11146(12) 0.0550(6) Uani 1 1 d . . . . .
H11 H 0.3175 0.7914 -0.0859 0.066 Uiso 1 1 calc R U . . .
C12 C 0.5258(3) 0.82300(8) -0.01524(11) 0.0572(6) Uani 1 1 d . . . . .
H12A H 0.6163 0.8112 0.0030 0.069 Uiso 1 1 calc R U . . .
H12B H 0.4437 0.8080 0.0059 0.069 Uiso 1 1 calc R U . . .
C13 C 0.5171(3) 0.87474(9) -0.00575(12) 0.0604(6) Uani 1 1 d . . . . .
C14 C 0.5224(4) 0.93469(9) 0.07157(13) 0.0635(7) Uani 1 1 d . . . . .
H14 H 0.4828 0.9519 0.0351 0.076 Uiso 1 1 calc R U . . .
C15 C 0.6775(4) 0.95005(11) 0.08310(19) 0.0837(10) Uani 1 1 d . . . . .
H15A H 0.7364 0.9441 0.0453 0.100 Uiso 1 1 calc R U . . .
H15B H 0.7192 0.9327 0.1184 0.100 Uiso 1 1 calc R U . . .
C16 C 0.6810(4) 1.00124(12) 0.09869(19) 0.0899(10) Uani 1 1 d . . . . .
H16 H 0.6398 1.0176 0.0618 0.108 Uiso 1 1 calc R U . . .
C17 C 0.5806(5) 1.01084(13) 0.15561(19) 0.1018(13) Uani 1 1 d . . . . .
H17A H 0.6199 0.9957 0.1933 0.122 Uiso 1 1 calc R U . . .
H17B H 0.5785 1.0438 0.1639 0.122 Uiso 1 1 calc R U . . .
C18 C 0.4275(5) 0.99405(12) 0.14370(17) 0.0880(10) Uani 1 1 d . . . . .
H18A H 0.3854 1.0111 0.1082 0.106 Uiso 1 1 calc R U . . .
H18B H 0.3678 1.0000 0.1813 0.106 Uiso 1 1 calc R U . . .
C19 C 0.4234(4) 0.94230(10) 0.12842(15) 0.0780(9) Uani 1 1 d . . . . .
H19 H 0.4664 0.9259 0.1649 0.094 Uiso 1 1 calc R U . . .
C20 C 0.2662(5) 0.92387(13) 0.1188(3) 0.1055(15) Uani 1 1 d . . . . .
H20 H 0.2753 0.8906 0.1114 0.127 Uiso 1 1 calc R U . . .
C21 C 0.1749(8) 0.92946(18) 0.1784(3) 0.167(3) Uani 1 1 d . . . . .
H21A H 0.1332 0.9599 0.1794 0.250 Uiso 1 1 calc R U . . .
H21B H 0.2360 0.9251 0.2154 0.250 Uiso 1 1 calc R U . . .
H21C H 0.0975 0.9070 0.1786 0.250 Uiso 1 1 calc R U . . .
C22 C 0.8407(6) 1.01838(19) 0.1074(4) 0.176(3) Uani 1 1 d . . . . .
H22A H 0.8969 1.0112 0.0698 0.265 Uiso 1 1 calc R U . . .
H22B H 0.8839 1.0035 0.1439 0.265 Uiso 1 1 calc R U . . .
H22C H 0.8406 1.0512 0.1140 0.265 Uiso 1 1 calc R U . . .
C23 C 0.1892(6) 0.9436(2) 0.0602(3) 0.1328(19) Uani 1 1 d . . . . .
H23A H 0.1869 0.9767 0.0632 0.199 Uiso 1 1 calc R U . . .
H23B H 0.0905 0.9320 0.0582 0.199 Uiso 1 1 calc R U . . .
H23C H 0.2417 0.9347 0.0223 0.199 Uiso 1 1 calc R U . . .
N1 N 0.5213(2) 0.81353(7) -0.08445(8) 0.0512(5) Uani 1 1 d . . . . .
O1 O -0.1222(3) 0.77429(8) -0.01486(10) 0.0935(8) Uani 1 1 d . . . . .
O2 O -0.1009(3) 0.85551(8) -0.02255(10) 0.0914(7) Uani 1 1 d . . . . .
O3 O 0.1169(3) 0.80989(18) -0.02589(12) 0.1553(15) Uani 1 1 d . . . . .
O4 O 0.5034(3) 0.90083(7) -0.04883(9) 0.0939(8) Uani 1 1 d . . . . .
O5 O 0.5233(2) 0.88503(6) 0.05531(7) 0.0639(5) Uani 1 1 d . . . . .
S1 S -0.02725(8) 0.81394(3) -0.00285(3) 0.0693(2) Uani 1 1 d . . . . .


_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
C1 C2 1.391(4) . ?
C1 C6 1.368(4) . ?
C1 S1 1.765(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.375(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(4) . ?
C4 C4 1.492(5) 3 ?
C4 C5 1.384(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.371(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.360(3) . ?
C7 N1 1.340(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.380(3) . ?
C9 C9 1.488(4) 3_654 ?
C9 C10 1.384(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.373(3) . ?
C11 H11 0.9300 . ?
C11 N1 1.326(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.515(4) . ?
C12 N1 1.473(3) . ?
C13 O4 1.182(3) . ?
C13 O5 1.312(3) . ?
C14 H14 0.9800 . ?
C14 C15 1.499(5) . ?
C14 C19 1.507(4) . ?
C14 O5 1.479(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.519(5) . ?
C16 H16 0.9800 . ?
C16 C17 1.525(6) . ?
C16 C22 1.546(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.496(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.534(4) . ?
C19 H19 0.9800 . ?
C19 C20 1.540(6) . ?
C20 H20 0.9800 . ?
C20 C21 1.506(7) . ?
C20 C23 1.521(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
O1 S1 1.459(3) . ?
O2 S1 1.439(2) . ?
O3 S1 1.402(3) . ?

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
C2 C1 S1 120.5(2) . . ?
C6 C1 C2 119.6(2) . . ?
C6 C1 S1 119.7(2) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(2) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.7(2) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C4 121.6(2) . 3 ?
C3 C4 C5 117.6(2) . . ?
C5 C4 C4 120.8(3) . 3 ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.7(2) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C5 120.0(2) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C8 C7 H7 120.0 . . ?
N1 C7 H7 120.0 . . ?
N1 C7 C8 120.0(2) . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.3(2) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C9 120.3(2) . 3_654 ?
C8 C9 C10 118.4(2) . . ?
C10 C9 C9 121.3(2) . 3_654 ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.2(2) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 119.7 . . ?
N1 C11 C10 120.6(2) . . ?
N1 C11 H11 119.7 . . ?
H12A C12 H12B 108.4 . . ?
C13 C12 H12A 110.1 . . ?
C13 C12 H12B 110.1 . . ?
N1 C12 H12A 110.1 . . ?
N1 C12 H12B 110.1 . . ?
N1 C12 C13 108.16(18) . . ?
O4 C13 C12 122.6(2) . . ?
O4 C13 O5 126.9(2) . . ?
O5 C13 C12 110.5(2) . . ?
C15 C14 H14 108.6 . . ?
C15 C14 C19 113.1(3) . . ?
C19 C14 H14 108.6 . . ?
O5 C14 H14 108.6 . . ?
O5 C14 C15 108.7(2) . . ?
O5 C14 C19 109.1(2) . . ?
C14 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
C14 C15 C16 110.1(3) . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
C15 C16 H16 107.3 . . ?
C15 C16 C17 109.5(3) . . ?
C15 C16 C22 111.0(4) . . ?
C17 C16 H16 107.3 . . ?
C17 C16 C22 114.3(4) . . ?
C22 C16 H16 107.3 . . ?
C16 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 C16 111.6(3) . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
C17 C18 C19 112.0(3) . . ?
H18A C18 H18B 107.9 . . ?
C19 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C14 C19 C18 107.0(3) . . ?
C14 C19 H19 107.7 . . ?
C14 C19 C20 113.6(3) . . ?
C18 C19 H19 107.7 . . ?
C18 C19 C20 112.9(3) . . ?
C20 C19 H19 107.7 . . ?
C19 C20 H20 106.4 . . ?
C21 C20 C19 111.5(4) . . ?
C21 C20 H20 106.4 . . ?
C21 C20 C23 111.8(5) . . ?
C23 C20 C19 113.7(4) . . ?
C23 C20 H20 106.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C22 H22A 109.5 . . ?
C16 C22 H22B 109.5 . . ?
C16 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C7 N1 C12 118.2(2) . . ?
C11 N1 C7 121.42(19) . . ?
C11 N1 C12 120.0(2) . . ?
C13 O5 C14 116.39(18) . . ?
O1 S1 C1 104.55(13) . . ?
O2 S1 C1 105.88(13) . . ?
O2 S1 O1 109.54(15) . . ?
O3 S1 C1 106.49(14) . . ?
O3 S1 O1 115.4(2) . . ?
O3 S1 O2 114.0(2) . . ?

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
C1 C2 C3 C4 1.8(4) . . . . ?
C2 C1 C6 C5 0.7(4) . . . . ?
C2 C1 S1 O1 103.1(2) . . . . ?
C2 C1 S1 O2 -141.2(2) . . . . ?
C2 C1 S1 O3 -19.5(3) . . . . ?
C2 C3 C4 C4 179.03(18) . . . 3 ?
C2 C3 C4 C5 -1.3(4) . . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
C4 C4 C5 C6 -179.9(2) 3 . . . ?
C4 C5 C6 C1 -0.2(4) . . . . ?
C6 C1 C2 C3 -1.5(4) . . . . ?
C6 C1 S1 O1 -72.2(3) . . . . ?
C6 C1 S1 O2 43.4(3) . . . . ?
C6 C1 S1 O3 165.2(3) . . . . ?
C7 C8 C9 C9 175.42(19) . . . 3_654 ?
C7 C8 C9 C10 -3.1(4) . . . . ?
C8 C7 N1 C11 0.5(4) . . . . ?
C8 C7 N1 C12 -172.3(2) . . . . ?
C8 C9 C10 C11 2.3(4) . . . . ?
C9 C9 C10 C11 -176.22(17) 3_654 . . . ?
C9 C10 C11 N1 -0.2(4) . . . . ?
C10 C11 N1 C7 -1.3(4) . . . . ?
C10 C11 N1 C12 171.3(2) . . . . ?
C12 C13 O5 C14 177.5(2) . . . . ?
C13 C12 N1 C7 71.4(3) . . . . ?
C13 C12 N1 C11 -101.4(3) . . . . ?
C14 C15 C16 C17 55.8(4) . . . . ?
C14 C15 C16 C22 -177.1(4) . . . . ?
C14 C19 C20 C21 176.2(3) . . . . ?
C14 C19 C20 C23 -56.3(4) . . . . ?
C15 C14 C19 C18 58.4(4) . . . . ?
C15 C14 C19 C20 -176.3(3) . . . . ?
C15 C14 O5 C13 -98.2(3) . . . . ?
C15 C16 C17 C18 -55.6(4) . . . . ?
C16 C17 C18 C19 57.4(4) . . . . ?
C17 C18 C19 C14 -56.7(4) . . . . ?
C17 C18 C19 C20 177.6(4) . . . . ?
C18 C19 C20 C21 -61.7(5) . . . . ?
C18 C19 C20 C23 65.8(4) . . . . ?
C19 C14 C15 C16 -59.8(4) . . . . ?
C19 C14 O5 C13 138.0(3) . . . . ?
C22 C16 C17 C18 179.2(4) . . . . ?
N1 C7 C8 C9 1.8(4) . . . . ?
N1 C12 C13 O4 2.6(4) . . . . ?
N1 C12 C13 O5 -178.9(2) . . . . ?
O4 C13 O5 C14 -4.2(5) . . . . ?
O5 C14 C15 C16 178.9(3) . . . . ?
O5 C14 C19 C18 179.4(3) . . . . ?
O5 C14 C19 C20 -55.3(4) . . . . ?
S1 C1 C2 C3 -176.8(2) . . . . ?
S1 C1 C6 C5 176.1(2) . . . . ?

_platon_squeeze_details          
;
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.002 0.175 0.250 405 91 ' '
2 -0.002 -0.175 0.750 405 91 ' '
3 -0.168 0.325 0.750 405 91 ' '
4 -0.153 0.675 0.250 405 91 ' '

_olex2_submission_special_instructions 'No special instructions were received'
