# Supplementary Information (SI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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 2479315'
loop_
_audit_author_name
_audit_author_address
'Ruibing Lv'
;Institute of Chemical Materials, China Academy of Engineering Physics (CAEP)
China
;
_audit_update_record             
;
2025-11-28 deposited with the CCDC.	2025-12-12 downloaded from the CCDC.
;
_audit_creation_date             2025-11-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C4 H4 Ag N8, N3 O4'
_chemical_formula_sum            'C4 H4 Ag N11 O4'
_chemical_formula_weight         378.05
_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'
Ag Ag -0.8971 1.1015 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.052(3)
_cell_length_b                   13.474(6)
_cell_length_c                   11.786(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.362(15)
_cell_angle_gamma                90.00
_cell_volume                     1105.0(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5092
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      29.03
_cell_measurement_theta_min      3.02
_exptl_absorpt_coefficient_mu    1.866
_exptl_absorpt_correction_T_max  0.7300
_exptl_absorpt_correction_T_min  0.6843
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.272
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1183
_diffrn_reflns_av_unetI/netI     0.0866
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21093
_diffrn_reflns_theta_full        30.60
_diffrn_reflns_theta_max         30.60
_diffrn_reflns_theta_min         3.02
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2001
_reflns_number_total             3377
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3377
_refine_ls_number_restraints     262
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.054
_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)+(0.0178P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0752
_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
2. Restrained distances
 N4-N3 \\sim N3-N10
 with sigma of 0.01
 O1-N4 \\sim O5-N4 \\sim O9-N10 \\sim O2-N10
 with sigma of 0.01
 O5-N3 \\sim O1-N3 \\sim O9-N3 \\sim O2-N3
 with sigma of 0.01
 O9-O2 \\sim O5-O1
 with sigma of 0.01
3. Rigid bond restraints
 O5, N10, O9, N4, O2, N3, O1, N3A, O5A, N4A, O1A, N10A, O9A, O2A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
N3A \\sim N4A \\sim N10A \\sim O5A \\sim O1A \\sim O9A \\sim O2A \\sim N4 \\sim
O5 \\sim N3 \\sim O1 \\sim N10 \\sim O9 \\sim O2: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
5. Others
 Sof(N3A)=Sof(O5A)=Sof(N4A)=Sof(O1A)=Sof(N10A)=Sof(O9A)=Sof(O2A)=1-FVAR(1)
 Sof(O5)=Sof(N10)=Sof(O9)=Sof(N4)=Sof(O2)=Sof(N3)=Sof(O1)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C2(H2), C1(H1), C3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 1.24112(3) 0.406444(19) 0.98598(2) 0.04835(11) Uani 1 1 d . . .
N12 N 0.6848(3) 0.33077(18) 0.7909(2) 0.0346(6) Uani 1 1 d . . .
N7 N 0.0310(3) 0.14119(19) 0.5684(2) 0.0417(6) Uani 1 1 d . . .
N1 N 0.5644(4) 0.25793(17) 0.7369(2) 0.0379(6) Uani 1 1 d . . .
N5 N 0.3968(4) 0.28867(18) 0.7163(2) 0.0376(6) Uani 1 1 d . . .
N2 N 0.9461(3) 0.38916(18) 0.8893(2) 0.0416(7) Uani 1 1 d . . .
N6 N 0.2813(3) 0.21299(18) 0.6640(2) 0.0378(6) Uani 1 1 d . . .
N11 N 0.8163(3) 0.46761(19) 0.8606(2) 0.0395(6) Uani 1 1 d . . .
N8 N 0.1709(4) 0.06822(19) 0.6036(2) 0.0434(7) Uani 1 1 d . . .
C4 C 0.1001(4) 0.2262(2) 0.6067(3) 0.0404(8) Uani 1 1 d . . .
H4 H 0.0357 0.2866 0.5964 0.048 Uiso 1 1 calc R . .
C2 C 0.6611(4) 0.4302(2) 0.8017(3) 0.0367(7) Uani 1 1 d . . .
H2 H 0.5514 0.4658 0.7717 0.044 Uiso 1 1 calc R . .
C1 C 0.8647(4) 0.3092(2) 0.8461(3) 0.0389(7) Uani 1 1 d . . .
H1 H 0.9203 0.2464 0.8518 0.047 Uiso 1 1 calc R . .
C3 C 0.3184(4) 0.1143(2) 0.6600(3) 0.0421(8) Uani 1 1 d . . .
H3 H 0.4328 0.0841 0.6929 0.051 Uiso 1 1 calc R . .
O5 O 0.622(3) 0.0939(8) 0.8914(12) 0.092(3) Uani 0.508(5) 1 d PDU A 1
N10 N 0.800(3) -0.1184(8) 1.0325(11) 0.066(2) Uani 0.508(5) 1 d PDU A 1
O9 O 0.8780(17) -0.0875(7) 1.1251(7) 0.072(2) Uani 0.508(5) 1 d PDU A 1
N4 N 0.7206(14) 0.0442(8) 0.9663(8) 0.053(2) Uani 0.508(5) 1 d PDU A 1
O2 O 0.7896(16) -0.2054(5) 1.0108(9) 0.116(4) Uani 0.508(5) 1 d PDU A 1
N3 N 0.7094(9) -0.0567(4) 0.9479(5) 0.0533(15) Uani 0.508(5) 1 d PDU A 1
O1 O 0.8339(10) 0.0808(4) 1.0413(5) 0.081(2) Uani 0.508(5) 1 d PDU A 1
N3A N 0.7937(10) 0.0030(5) 1.0414(6) 0.0571(16) Uani 0.492(5) 1 d PU A 2
O5A O 0.9165(17) -0.1126(7) 1.1554(8) 0.065(2) Uani 0.492(5) 1 d PU A 2
N4A N 0.820(2) -0.0966(9) 1.0552(12) 0.056(2) Uani 0.492(5) 1 d PU A 2
O1A O 0.7980(14) -0.1649(7) 0.9818(7) 0.068(2) Uani 0.492(5) 1 d PU A 2
N10A N 0.6740(18) 0.0221(8) 0.9378(11) 0.061(2) Uani 0.492(5) 1 d PU A 2
O9A O 0.5746(9) -0.0373(5) 0.8786(5) 0.080(2) Uani 0.492(5) 1 d PU A 2
O2A O 0.662(3) 0.1096(9) 0.9237(14) 0.097(3) Uani 0.492(5) 1 d PU A 2


_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
Ag1 N7 2.211(2) 4_766 ?
Ag1 N2 2.216(3) . ?
Ag1 N11 2.560(3) 3_767 ?
Ag1 N8 2.542(3) 2_656 ?
N12 N1 1.383(3) . ?
N12 C2 1.359(4) . ?
N12 C1 1.360(4) . ?
N7 Ag1 2.211(2) 4_465 ?
N7 N8 1.407(3) . ?
N7 C4 1.297(4) . ?
N1 N5 1.238(3) . ?
N5 N6 1.385(3) . ?
N2 N11 1.403(3) . ?
N2 C1 1.286(4) . ?
N6 C4 1.357(3) . ?
N6 C3 1.358(4) . ?
N11 Ag1 2.560(3) 3_767 ?
N11 C2 1.299(4) . ?
N8 Ag1 2.542(3) 2_646 ?
N8 C3 1.298(4) . ?
C4 H4 0.9300 . ?
C2 H2 0.9300 . ?
C1 H1 0.9300 . ?
C3 H3 0.9300 . ?
O5 N4 1.232(9) . ?
N10 O9 1.213(9) . ?
N10 O2 1.201(9) . ?
N10 N3 1.373(12) . ?
N4 N3 1.377(11) . ?
N4 O1 1.197(7) . ?
N3A N4A 1.361(14) . ?
N3A N10A 1.391(14) . ?
O5A N4A 1.280(14) . ?
N4A O1A 1.256(13) . ?
N10A O9A 1.208(11) . ?
N10A O2A 1.191(16) . ?

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
N7 Ag1 N2 156.79(10) 4_766 . ?
N7 Ag1 N11 97.10(9) 4_766 3_767 ?
N7 Ag1 N8 99.23(9) 4_766 2_656 ?
N2 Ag1 N11 100.94(9) . 3_767 ?
N2 Ag1 N8 98.55(9) . 2_656 ?
N8 Ag1 N11 78.60(9) 2_656 3_767 ?
C2 N12 N1 131.8(2) . . ?
C2 N12 C1 106.6(2) . . ?
C1 N12 N1 121.6(2) . . ?
N8 N7 Ag1 118.72(19) . 4_465 ?
C4 N7 Ag1 132.6(2) . 4_465 ?
C4 N7 N8 108.0(2) . . ?
N5 N1 N12 110.4(2) . . ?
N1 N5 N6 108.3(2) . . ?
N11 N2 Ag1 124.46(18) . . ?
C1 N2 Ag1 127.8(2) . . ?
C1 N2 N11 107.7(2) . . ?
C4 N6 N5 124.2(3) . . ?
C4 N6 C3 106.4(2) . . ?
C3 N6 N5 129.3(2) . . ?
N2 N11 Ag1 120.08(18) . 3_767 ?
C2 N11 Ag1 114.7(2) . 3_767 ?
C2 N11 N2 107.2(2) . . ?
N7 N8 Ag1 133.12(19) . 2_646 ?
C3 N8 Ag1 113.1(2) . 2_646 ?
C3 N8 N7 106.4(3) . . ?
N7 C4 N6 109.1(3) . . ?
N7 C4 H4 125.5 . . ?
N6 C4 H4 125.5 . . ?
N12 C2 H2 125.5 . . ?
N11 C2 N12 109.1(3) . . ?
N11 C2 H2 125.5 . . ?
N12 C1 H1 125.3 . . ?
N2 C1 N12 109.3(3) . . ?
N2 C1 H1 125.3 . . ?
N6 C3 H3 125.0 . . ?
N8 C3 N6 110.1(3) . . ?
N8 C3 H3 125.0 . . ?
O9 N10 N3 122.4(8) . . ?
O2 N10 O9 122.0(12) . . ?
O2 N10 N3 115.5(8) . . ?
O5 N4 N3 114.4(7) . . ?
O1 N4 O5 122.5(11) . . ?
O1 N4 N3 122.6(7) . . ?
N10 N3 N4 118.3(6) . . ?
N4A N3A N10A 109.9(9) . . ?
O5A N4A N3A 108.6(9) . . ?
O1A N4A N3A 129.8(13) . . ?
O1A N4A O5A 120.1(12) . . ?
O9A N10A N3A 126.6(10) . . ?
O2A N10A N3A 109.0(12) . . ?
O2A N10A O9A 123.6(13) . . ?

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
Ag1 N7 N8 Ag1 40.2(3) 4_465 . . 2_646 ?
Ag1 N7 N8 C3 -173.0(2) 4_465 . . . ?
Ag1 N7 C4 N6 171.6(2) 4_465 . . . ?
Ag1 N2 N11 Ag1 -48.4(3) . . . 3_767 ?
Ag1 N2 N11 C2 178.2(2) . . . . ?
Ag1 N2 C1 N12 -178.39(19) . . . . ?
Ag1 N11 C2 N12 -136.2(2) 3_767 . . . ?
Ag1 N8 C3 N6 154.7(2) 2_646 . . . ?
N12 N1 N5 N6 -179.1(2) . . . . ?
N7 Ag1 N2 N11 -178.4(2) 4_766 . . . ?
N7 Ag1 N2 C1 -1.1(5) 4_766 . . . ?
N7 N8 C3 N6 0.5(4) . . . . ?
N1 N12 C2 N11 180.0(3) . . . . ?
N1 N12 C1 N2 -179.6(3) . . . . ?
N1 N5 N6 C4 -164.5(3) . . . . ?
N1 N5 N6 C3 16.7(4) . . . . ?
N5 N6 C4 N7 -179.8(3) . . . . ?
N5 N6 C3 N8 179.1(3) . . . . ?
N2 N11 C2 N12 0.0(3) . . . . ?
N11 Ag1 N2 N11 41.2(3) 3_767 . . . ?
N11 Ag1 N2 C1 -141.4(3) 3_767 . . . ?
N11 N2 C1 N12 -0.7(4) . . . . ?
N8 Ag1 N2 N11 -38.7(2) 2_656 . . . ?
N8 Ag1 N2 C1 138.6(3) 2_656 . . . ?
N8 N7 C4 N6 1.1(4) . . . . ?
C4 N7 N8 Ag1 -147.8(2) . . . 2_646 ?
C4 N7 N8 C3 -1.0(4) . . . . ?
C4 N6 C3 N8 0.2(4) . . . . ?
C2 N12 N1 N5 -16.0(4) . . . . ?
C2 N12 C1 N2 0.7(4) . . . . ?
C1 N12 N1 N5 164.4(3) . . . . ?
C1 N12 C2 N11 -0.4(3) . . . . ?
C1 N2 N11 Ag1 133.8(2) . . . 3_767 ?
C1 N2 N11 C2 0.5(4) . . . . ?
C3 N6 C4 N7 -0.8(4) . . . . ?
O5 N4 N3 N10 -173.7(18) . . . . ?
O9 N10 N3 N4 5(2) . . . . ?
O2 N10 N3 N4 -178.2(15) . . . . ?
O1 N4 N3 N10 14.7(18) . . . . ?
N4A N3A N10A O9A 14.5(17) . . . . ?
N4A N3A N10A O2A -175.7(16) . . . . ?
N10A N3A N4A O5A -174.3(12) . . . . ?
N10A N3A N4A O1A 20(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
