# Supplementary Information (SI) for ChemComm.
# 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_sust_3023_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc2dz01g
_database_code_depnum_ccdc_archive 'CCDC 2233365'
loop_
_audit_author_name
_audit_author_address
'zhao Fang'
;SUST
China
;
_audit_update_record             
;
2022-12-29 deposited with the CCDC.	2024-09-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT183_sust_3023_0m_a      
;
PROBLEM: Missing _cell_measurement_reflns_used Value ....     Please Do !
RESPONSE: 4976
;
_vrf_PLAT184_sust_3023_0m_a      
;
PROBLEM: Missing _cell_measurement_theta_min Value ......     Please Do !
RESPONSE: 2.58
;
_vrf_PLAT185_sust_3023_0m_a      
;
PROBLEM: Missing _cell_measurement_theta_max Value ......     Please Do !
RESPONSE: 27.28
;
# Added during the CSD deposition process: Thursday 29 December 2022 10:01 AM
# end Validation Reply Form

_audit_creation_date             2022-12-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C25 H16 O12 S4, 2(C10 H12 N4), 2(H2 O)'
_chemical_formula_sum            'C45 H44 N8 O14 S4'
_chemical_formula_weight         1049.12
_chemical_absolute_configuration ad
_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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_H-M_alt        'I -4'
_space_group_name_Hall           'I -4'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z'
3 'y, -x, -z'
4 '-y, x, -z'
5 'x+1/2, y+1/2, z+1/2'
6 '-x+1/2, -y+1/2, z+1/2'
7 'y+1/2, -x+1/2, -z+1/2'
8 '-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   24.9659(16)
_cell_length_b                   24.9659(16)
_cell_length_c                   7.1345(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4446.9(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    0
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      0.000
_cell_measurement_theta_min      0.000
_exptl_absorpt_coefficient_mu    0.295
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6422
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0872 before and 0.0810 after correction.
The Ratio of minimum to maximum transmission is 0.8613.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            19880
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.31
_diffrn_ambient_temperature      143.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                3398
_reflns_number_total             3923
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(10)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         3923
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0476
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0550P)²+3.0362P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1183
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid bond restraints
 S2, O7
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O6) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: O5(0.5) O6(0.5) O7(0.5) O6'(0.5) O7'(0.5) O5'(0.5)
5.a Free rotating group:
 O4(H4c,H4d)
5.b Rotating group:
 N3(H3a,H3b), N4(H4a,H4b)
5.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
S1 S 0.17707(4) 0.57192(4) 0.71264(14) 0.0349(2) Uani 1 d . . 1 . . .
S2 S 0.37133(4) 0.63416(4) 0.43427(15) 0.0364(2) Uani 1 d . . 1 . U .
O1 O 0.15211(12) 0.57564(14) 0.5317(4) 0.0575(9) Uani 1 d . . 1 . . .
N1 N 0.27356(13) 0.25092(13) -0.0079(5) 0.0384(8) Uani 1 d . . 1 . . .
O2 O 0.19566(12) 0.62324(12) 0.7776(5) 0.0551(8) Uani 1 d . . 1 . . .
N2 N 0.24042(13) 0.52168(13) 0.1936(5) 0.0373(8) Uani 1 d . . 1 . . .
C1 C 0.0000 0.5000 1.2500 0.0250(15) Uani 1 d . . 4 S T P
N3 N 0.28135(15) 0.19559(14) -0.0328(6) 0.0493(10) Uani 1 d . . 1 . . .
H3A H 0.3065 0.1841 0.0457 0.059 Uiso 1 d . . 1 GR . .
H3B H 0.2513 0.1776 -0.0095 0.059 Uiso 1 d . . 1 GR . .
C2 C 0.46537(14) 0.53511(14) 0.8677(5) 0.0282(8) Uani 1 d . . 1 . . .
N4 N 0.23503(14) 0.57532(13) 0.2447(5) 0.0448(9) Uani 1 d . . 1 . . .
H4A H 0.2289 0.5946 0.1436 0.054 Uiso 1 d . . 1 GR . .
H4B H 0.2077 0.5782 0.3220 0.054 Uiso 1 d . . 1 GR . .
C3 C 0.25287(15) 0.41636(16) 0.0834(6) 0.0348(9) Uani 1 d . . 1 . . .
O3 O 0.21774(13) 0.53157(14) 0.7219(7) 0.0817(13) Uani 1 d . . 1 . . .
C4 C 0.5000 0.5000 1.0000 0.0273(15) Uani 1 d . . 4 S T P
C5 C 0.41012(14) 0.53079(15) 0.8547(6) 0.0328(9) Uani 1 d A . 1 . . .
H5 H 0.3916 0.5067 0.9348 0.039 Uiso 1 calc . . 1 R . .
C6 C 0.04550(13) 0.51932(14) 1.1194(5) 0.0251(8) Uani 1 d . . 1 . . .
C7 C 0.06374(15) 0.48574(14) 0.9776(5) 0.0320(9) Uani 1 d . . 1 . . .
H7 H 0.0483 0.4511 0.9650 0.038 Uiso 1 calc . . 1 R . .
C8 C 0.40760(15) 0.59610(15) 0.6070(5) 0.0331(9) Uani 1 d A . 1 . . .
C9 C 0.06855(15) 0.56922(14) 1.1337(6) 0.0345(9) Uani 1 d . . 1 . . .
H9 H 0.0573 0.5929 1.2302 0.041 Uiso 1 calc . . 1 R . .
C10 C 0.26012(15) 0.35916(16) 0.0397(5) 0.0336(9) Uani 1 d . . 1 . . .
C11 C 0.12582(14) 0.55193(15) 0.8718(5) 0.0288(8) Uani 1 d . . 1 . . .
C12 C 0.31024(15) 0.33595(17) 0.0431(7) 0.0419(10) Uani 1 d . . 1 . . .
H12 H 0.3409 0.3578 0.0627 0.050 Uiso 1 calc . . 1 R . .
C13 C 0.31657(16) 0.28233(18) 0.0190(7) 0.0467(11) Uani 1 d . . 1 . . .
H13 H 0.3514 0.2670 0.0212 0.056 Uiso 1 calc . . 1 R . .
C14 C 0.10346(15) 0.50112(15) 0.8550(6) 0.0336(9) Uani 1 d . . 1 . . .
H14 H 0.1155 0.4773 0.7600 0.040 Uiso 1 calc . . 1 R . .
C15 C 0.49079(14) 0.56957(15) 0.7446(5) 0.0329(9) Uani 1 d A . 1 . . .
H15 H 0.5287 0.5724 0.7494 0.039 Uiso 1 calc . . 1 R . .
C16 C 0.10821(15) 0.58567(15) 1.0087(6) 0.0359(9) Uani 1 d . . 1 . . .
H16 H 0.1230 0.6206 1.0191 0.043 Uiso 1 calc . . 1 R . .
C17 C 0.20560(18) 0.43512(18) 0.1601(8) 0.0546(13) Uani 1 d . . 1 . . .
H17 H 0.1763 0.4113 0.1756 0.066 Uiso 1 calc . . 1 R . .
O4 O 0.2203(2) 0.41884(18) 0.6274(9) 0.1014(16) Uani 1 d . . 1 . . .
H4C H 0.2544 0.4144 0.6081 0.152 Uiso 1 d . . 1 G . .
H4D H 0.2136 0.4527 0.6434 0.152 Uiso 1 d . . 1 G . .
C18 C 0.38120(15) 0.56139(15) 0.7255(6) 0.0360(9) Uani 1 d . . 1 . . .
H18 H 0.3433 0.5583 0.7193 0.043 Uiso 1 calc A . 1 R . .
C19 C 0.20025(17) 0.48760(18) 0.2143(8) 0.0546(13) Uani 1 d . . 1 . . .
H19 H 0.1674 0.4996 0.2672 0.065 Uiso 1 calc . . 1 R . .
C20 C 0.46329(16) 0.59998(16) 0.6156(6) 0.0379(10) Uani 1 d . . 1 . . .
H20 H 0.4820 0.6233 0.5333 0.045 Uiso 1 calc A . 1 R . .
C21 C 0.28613(18) 0.50565(19) 0.1124(7) 0.0527(12) Uani 1 d . . 1 . U .
H21 H 0.3140 0.5308 0.0911 0.063 Uiso 1 calc . . 1 R . .
C22 C 0.21742(16) 0.32595(18) -0.0002(7) 0.0463(11) Uani 1 d . . 1 . . .
H22 H 0.1826 0.3408 -0.0126 0.056 Uiso 1 calc . . 1 R . .
C23 C 0.29296(17) 0.45353(18) 0.0598(7) 0.0517(12) Uani 1 d . . 1 . . .
H23 H 0.3260 0.4427 0.0060 0.062 Uiso 1 calc . . 1 R . .
C24 C 0.22445(17) 0.27207(18) -0.0223(7) 0.0485(11) Uani 1 d . . 1 . . .
H24 H 0.1946 0.2497 -0.0478 0.058 Uiso 1 calc . . 1 R . .
O5 O 0.4136(2) 0.6620(3) 0.3259(9) 0.0466(16) Uani 0.50 d A 1 1 . . .
O6 O 0.3382(3) 0.6683(3) 0.5329(10) 0.0494(16) Uani 0.50 d A 1 1 . U .
O7 O 0.3438(3) 0.5951(3) 0.3271(11) 0.0474(16) Uani 0.50 d A 1 1 . U .
O6' O 0.3157(4) 0.6213(5) 0.4643(19) 0.123(5) Uani 0.50 d A 2 1 . . .
O7' O 0.3766(5) 0.6888(3) 0.4900(16) 0.109(4) Uani 0.50 d A 2 1 . . .
O5' O 0.3886(8) 0.6203(6) 0.2686(13) 0.156(7) Uani 0.50 d A 2 1 . . .


_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 1.436(3) . ?
S1 O2 1.439(3) . ?
S1 O3 1.432(3) . ?
S1 C11 1.782(4) . ?
S2 C8 1.800(4) . ?
S2 O5 1.481(6) . ?
S2 O6 1.381(6) . ?
S2 O7 1.418(6) . ?
S2 O6' 1.441(9) . ?
S2 O7' 1.428(8) . ?
S2 O5' 1.304(10) . ?
N1 N3 1.406(5) . ?
N1 C13 1.343(5) . ?
N1 C24 1.339(5) . ?
N2 N4 1.394(4) . ?
N2 C19 1.324(5) . ?
N2 C21 1.341(5) . ?
C1 C6 1.546(3) 8_557 ?
C1 C6 1.546(3) 7_457 ?
C1 C6 1.546(3) . ?
C1 C6 1.546(3) 2_565 ?
C2 C4 1.552(4) . ?
C2 C5 1.387(5) . ?
C2 C15 1.383(5) . ?
C3 C10 1.473(6) . ?
C3 C17 1.383(6) . ?
C3 C23 1.375(6) . ?
C4 C2 1.552(4) 3_567 ?
C4 C2 1.552(4) 4_657 ?
C4 C2 1.552(4) 2_665 ?
C5 C18 1.398(5) . ?
C6 C7 1.391(5) . ?
C6 C9 1.376(5) . ?
C7 C14 1.377(5) . ?
C8 C18 1.378(5) . ?
C8 C20 1.395(5) . ?
C9 C16 1.394(5) . ?
C10 C12 1.379(5) . ?
C10 C22 1.380(6) . ?
C11 C14 1.391(5) . ?
C11 C16 1.363(5) . ?
C12 C13 1.359(6) . ?
C15 C20 1.377(5) . ?
C17 C19 1.373(6) . ?
C21 C23 1.365(6) . ?
C22 C24 1.366(6) . ?

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 O2 111.8(2) . . ?
O1 S1 C11 106.21(17) . . ?
O2 S1 C11 106.02(18) . . ?
O3 S1 O1 113.2(3) . . ?
O3 S1 O2 112.5(2) . . ?
O3 S1 C11 106.42(19) . . ?
O5 S2 C8 104.3(3) . . ?
O6 S2 C8 106.2(3) . . ?
O6 S2 O5 113.8(4) . . ?
O6 S2 O7 114.2(5) . . ?
O6 S2 O6' 59.0(6) . . ?
O6 S2 O7' 47.4(5) . . ?
O7 S2 C8 104.5(3) . . ?
O7 S2 O5 112.8(4) . . ?
O7 S2 O6' 57.3(6) . . ?
O7 S2 O7' 148.5(5) . . ?
O6' S2 C8 105.4(4) . . ?
O6' S2 O5 150.3(4) . . ?
O7' S2 C8 105.5(4) . . ?
O7' S2 O5 68.3(6) . . ?
O7' S2 O6' 105.2(8) . . ?
O5' S2 C8 108.4(4) . . ?
O5' S2 O5 54.3(9) . . ?
O5' S2 O6 145.3(5) . . ?
O5' S2 O7 59.3(9) . . ?
O5' S2 O6' 113.2(10) . . ?
O5' S2 O7' 118.3(10) . . ?
C13 N1 N3 118.7(3) . . ?
C24 N1 N3 120.3(3) . . ?
C24 N1 C13 120.8(4) . . ?
C19 N2 N4 121.0(3) . . ?
C19 N2 C21 120.1(4) . . ?
C21 N2 N4 118.8(3) . . ?
C6 C1 C6 105.9(3) 2_565 . ?
C6 C1 C6 111.28(13) 2_565 8_557 ?
C6 C1 C6 111.28(13) . 7_457 ?
C6 C1 C6 111.28(13) 2_565 7_457 ?
C6 C1 C6 105.9(2) 8_557 7_457 ?
C6 C1 C6 111.28(13) . 8_557 ?
C5 C2 C4 123.4(3) . . ?
C15 C2 C4 118.8(3) . . ?
C15 C2 C5 117.5(3) . . ?
C17 C3 C10 121.1(4) . . ?
C23 C3 C10 122.6(4) . . ?
C23 C3 C17 116.2(4) . . ?
C2 C4 C2 111.73(14) 4_657 2_665 ?
C2 C4 C2 111.73(14) 3_567 . ?
C2 C4 C2 111.73(14) . 4_657 ?
C2 C4 C2 105.0(3) 3_567 4_657 ?
C2 C4 C2 105.0(3) . 2_665 ?
C2 C4 C2 111.73(14) 3_567 2_665 ?
C2 C5 C18 121.0(4) . . ?
C7 C6 C1 119.4(3) . . ?
C9 C6 C1 123.0(3) . . ?
C9 C6 C7 117.6(3) . . ?
C14 C7 C6 122.0(3) . . ?
C18 C8 S2 120.7(3) . . ?
C18 C8 C20 119.6(4) . . ?
C20 C8 S2 119.6(3) . . ?
C6 C9 C16 121.1(3) . . ?
C12 C10 C3 121.0(3) . . ?
C12 C10 C22 116.9(4) . . ?
C22 C10 C3 122.1(4) . . ?
C14 C11 S1 119.3(3) . . ?
C16 C11 S1 121.0(3) . . ?
C16 C11 C14 119.7(3) . . ?
C13 C12 C10 121.1(4) . . ?
N1 C13 C12 120.0(4) . . ?
C7 C14 C11 119.2(4) . . ?
C20 C15 C2 122.6(3) . . ?
C11 C16 C9 120.4(3) . . ?
C19 C17 C3 121.2(4) . . ?
C8 C18 C5 120.1(4) . . ?
N2 C19 C17 120.6(4) . . ?
C15 C20 C8 119.2(4) . . ?
N2 C21 C23 120.6(4) . . ?
C24 C22 C10 121.1(4) . . ?
C21 C23 C3 121.3(4) . . ?
N1 C24 C22 119.8(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
