# Supplementary Information (SI) for Dalton Transactions.
# 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_agbetain
_database_code_depnum_ccdc_archive 'CCDC 2473205'
loop_
_audit_author_name
_audit_author_address
'Robert Gyepes'
;Department of Inorganic Chemistry, Charles University, Prague
Czech Republic
;
_audit_update_record             
;
2025-07-16 deposited with the CCDC.	2026-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H22 Ag3 N5 O13'
_chemical_formula_sum            'C10 H22 Ag3 N5 O13'
_chemical_formula_weight         743.93

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      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   15.7832(8)
_cell_length_b                   23.2072(12)
_cell_length_c                   5.6320(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2062.91(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9912
_cell_measurement_theta_min      3.1218
_cell_measurement_theta_max      28.2822

_exptl_crystal_description       plate
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.395
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.116
_exptl_absorpt_coefficient_mu    2.895
_shelx_estimated_absorpt_T_min   0.509
_shelx_estimated_absorpt_T_max   0.730
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  'Kappa goniometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47613
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.581
_diffrn_reflns_theta_max         28.297
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5135
_reflns_number_gt                5074
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.733
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0184P)²+0.8117P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2141 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.027(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5135
_refine_ls_number_parameters     286
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0157
_refine_ls_R_factor_gt           0.0154
_refine_ls_wR_factor_ref         0.0375
_refine_ls_wR_factor_gt          0.0374
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
Ag1 Ag 0.59434(2) 0.50614(2) 0.60844(4) 0.01629(5) Uani 1 1 d . . . . .
Ag2 Ag 0.53651(2) 0.55751(2) 0.17462(4) 0.01624(5) Uani 1 1 d . . . . .
Ag3 Ag 0.76679(2) 0.65406(2) 0.87252(4) 0.01888(6) Uani 1 1 d . . . . .
O1 O 0.48930(15) 0.62483(9) 0.4178(4) 0.0183(4) Uani 1 1 d . . . . .
O2 O 0.51199(13) 0.57811(9) 0.7602(3) 0.0130(4) Uani 1 1 d . . . . .
C1 C 0.49644(17) 0.62265(12) 0.6379(5) 0.0113(5) Uani 1 1 d . . . . .
C2 C 0.48615(19) 0.67682(12) 0.7853(5) 0.0128(6) Uani 1 1 d . . . . .
H2A H 0.437491 0.671162 0.893783 0.015 Uiso 1 1 calc R U . . .
H2B H 0.537378 0.681337 0.885057 0.015 Uiso 1 1 calc R U . . .
N1 N 0.47248(15) 0.73214(10) 0.6514(4) 0.0118(4) Uani 1 1 d . . . . .
C3 C 0.5464(2) 0.74551(14) 0.4934(5) 0.0167(6) Uani 1 1 d . . . . .
H3A H 0.538096 0.783331 0.419494 0.025 Uiso 1 1 calc R U . . .
H3B H 0.550833 0.716002 0.369520 0.025 Uiso 1 1 calc R U . . .
H3C H 0.598533 0.745948 0.587800 0.025 Uiso 1 1 calc R U . . .
C4 C 0.39188(19) 0.73005(13) 0.5094(6) 0.0175(6) Uani 1 1 d . . . . .
H4A H 0.379636 0.768419 0.445343 0.026 Uiso 1 1 calc R U . . .
H4B H 0.345106 0.717740 0.611984 0.026 Uiso 1 1 calc R U . . .
H4C H 0.398354 0.702626 0.378328 0.026 Uiso 1 1 calc R U . . .
C5 C 0.4644(2) 0.77985(12) 0.8319(5) 0.0170(6) Uani 1 1 d . . . . .
H5A H 0.516639 0.782329 0.925291 0.025 Uiso 1 1 calc R U . . .
H5B H 0.416560 0.771677 0.937762 0.025 Uiso 1 1 calc R U . . .
H5C H 0.454628 0.816515 0.750080 0.025 Uiso 1 1 calc R U . . .
O3 O 0.68597(13) 0.46454(10) 0.3706(4) 0.0178(4) Uani 1 1 d . . . . .
O4 O 0.62070(13) 0.48331(9) 0.0268(4) 0.0132(4) Uani 1 1 d . . . . .
C6 C 0.68249(17) 0.46712(12) 0.1512(5) 0.0123(5) Uani 1 1 d . . . . .
C7 C 0.75977(18) 0.44835(13) 0.0051(5) 0.0130(5) Uani 1 1 d . . . . .
H7A H 0.745057 0.412399 -0.080067 0.016 Uiso 1 1 calc R U . . .
H7B H 0.770927 0.478268 -0.116280 0.016 Uiso 1 1 calc R U . . .
N2 N 0.84025(14) 0.43814(10) 0.1413(4) 0.0120(4) Uani 1 1 d . . . . .
C8 C 0.8322(2) 0.38878(13) 0.3117(6) 0.0174(6) Uani 1 1 d . . . . .
H8A H 0.887034 0.381790 0.388234 0.026 Uiso 1 1 calc R U . . .
H8B H 0.814544 0.354136 0.225479 0.026 Uiso 1 1 calc R U . . .
H8C H 0.789841 0.398178 0.432875 0.026 Uiso 1 1 calc R U . . .
C9 C 0.8669(2) 0.49184(14) 0.2721(5) 0.0177(6) Uani 1 1 d . . . . .
H9A H 0.824849 0.500928 0.394560 0.027 Uiso 1 1 calc R U . . .
H9B H 0.870896 0.524022 0.159968 0.027 Uiso 1 1 calc R U . . .
H9C H 0.922176 0.485475 0.346676 0.027 Uiso 1 1 calc R U . . .
C10 C 0.90825(19) 0.42418(14) -0.0363(6) 0.0182(6) Uani 1 1 d . . . . .
H10A H 0.961785 0.417158 0.046975 0.027 Uiso 1 1 calc R U . . .
H10B H 0.915168 0.456629 -0.145953 0.027 Uiso 1 1 calc R U . . .
H10C H 0.892162 0.389649 -0.125720 0.027 Uiso 1 1 calc R U . . .
N3 N 0.71663(16) 0.62047(12) 0.3688(5) 0.0198(5) Uani 1 1 d . . . . .
O5 O 0.68869(16) 0.59906(11) 0.1782(4) 0.0268(5) Uani 1 1 d . . . . .
O6 O 0.68193(16) 0.60769(12) 0.5620(4) 0.0267(6) Uani 1 1 d . . . . .
O7 O 0.77820(15) 0.65368(11) 0.3633(5) 0.0275(5) Uani 1 1 d . . . . .
N4 N 0.92031(16) 0.59757(10) 0.6752(4) 0.0143(5) Uani 1 1 d . . . . .
O8 O 0.86837(17) 0.56058(11) 0.7417(4) 0.0280(6) Uani 1 1 d . . . . .
O9 O 0.91689(15) 0.64742(9) 0.7645(4) 0.0211(5) Uani 1 1 d . . . . .
O10 O 0.97442(15) 0.58641(12) 0.5234(4) 0.0270(5) Uani 1 1 d . . . . .
N5 N 0.71524(17) 0.76975(12) 1.0630(5) 0.0181(5) Uani 1 1 d . . . . .
O11 O 0.66319(17) 0.73038(12) 1.0251(5) 0.0337(6) Uani 1 1 d . . . . .
O12 O 0.78458(16) 0.76828(14) 0.9592(5) 0.0344(7) Uani 1 1 d . . . . .
O13 O 0.6976(2) 0.80955(11) 1.2031(5) 0.0343(6) 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
Ag1 O3 2.195(2) . ?
Ag1 O2 2.283(2) . ?
Ag1 O4 2.450(2) 1_556 ?
Ag1 Ag2 2.8678(3) . ?
Ag1 Ag1 2.9917(5) 2_665 ?
Ag2 O1 2.207(2) . ?
Ag2 O4 2.329(2) . ?
Ag2 O2 2.413(2) 1_554 ?
Ag2 O5 2.588(2) . ?
Ag2 Ag2 2.9074(5) 2_665 ?
Ag3 O9 2.451(2) . ?
Ag3 O6 2.452(3) . ?
Ag3 O5 2.472(2) 1_556 ?
Ag3 O11 2.559(3) . ?
O1 C1 1.245(3) . ?
O2 C1 1.266(3) . ?
C1 C2 1.515(4) . ?
C2 N1 1.505(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
N1 C3 1.500(4) . ?
N1 C4 1.503(4) . ?
N1 C5 1.509(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
O3 C6 1.238(4) . ?
O4 C6 1.258(3) . ?
C6 C7 1.535(4) . ?
C7 N2 1.503(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
N2 C8 1.500(4) . ?
N2 C10 1.502(4) . ?
N2 C9 1.507(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
N3 O7 1.241(3) . ?
N3 O6 1.254(4) . ?
N3 O5 1.263(4) . ?
N4 O10 1.236(3) . ?
N4 O8 1.245(3) . ?
N4 O9 1.263(3) . ?
N5 O12 1.241(3) . ?
N5 O13 1.246(4) . ?
N5 O11 1.247(4) . ?

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
O3 Ag1 O2 157.76(8) . . ?
O3 Ag1 O4 112.32(7) . 1_556 ?
O2 Ag1 O4 83.96(7) . 1_556 ?
O3 Ag1 Ag2 82.68(6) . . ?
O2 Ag1 Ag2 80.43(5) . . ?
O4 Ag1 Ag2 164.39(5) 1_556 . ?
O3 Ag1 Ag1 127.88(6) . 2_665 ?
O2 Ag1 Ag1 60.19(5) . 2_665 ?
O4 Ag1 Ag1 98.54(5) 1_556 2_665 ?
Ag2 Ag1 Ag1 73.904(7) . 2_665 ?
O1 Ag2 O4 159.68(8) . . ?
O1 Ag2 O2 113.94(7) . 1_554 ?
O4 Ag2 O2 83.81(7) . 1_554 ?
O1 Ag2 O5 92.56(8) . . ?
O4 Ag2 O5 75.45(8) . . ?
O2 Ag2 O5 94.73(7) 1_554 . ?
O1 Ag2 Ag1 82.70(6) . . ?
O4 Ag2 Ag1 79.38(5) . . ?
O2 Ag2 Ag1 163.18(5) 1_554 . ?
O5 Ag2 Ag1 81.54(6) . . ?
O1 Ag2 Ag2 121.07(6) . 2_665 ?
O4 Ag2 Ag2 63.09(5) . 2_665 ?
O2 Ag2 Ag2 96.80(5) 1_554 2_665 ?
O5 Ag2 Ag2 135.23(6) . 2_665 ?
Ag1 Ag2 Ag2 75.198(7) . 2_665 ?
O9 Ag3 O6 108.87(8) . . ?
O9 Ag3 O5 128.49(8) . 1_556 ?
O6 Ag3 O5 89.87(7) . 1_556 ?
O9 Ag3 O11 138.12(8) . . ?
O6 Ag3 O11 101.20(9) . . ?
O5 Ag3 O11 78.75(9) 1_556 . ?
C1 O1 Ag2 123.93(19) . . ?
C1 O2 Ag1 120.25(17) . . ?
C1 O2 Ag2 135.97(18) . 1_556 ?
Ag1 O2 Ag2 97.24(7) . 1_556 ?
O1 C1 O2 126.3(3) . . ?
O1 C1 C2 120.1(2) . . ?
O2 C1 C2 113.6(2) . . ?
N1 C2 C1 116.6(2) . . ?
N1 C2 H2A 108.1 . . ?
C1 C2 H2A 108.1 . . ?
N1 C2 H2B 108.1 . . ?
C1 C2 H2B 108.1 . . ?
H2A C2 H2B 107.3 . . ?
C3 N1 C4 110.4(2) . . ?
C3 N1 C2 111.3(2) . . ?
C4 N1 C2 111.1(2) . . ?
C3 N1 C5 108.3(2) . . ?
C4 N1 C5 108.1(2) . . ?
C2 N1 C5 107.5(2) . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 O3 Ag1 123.95(19) . . ?
C6 O4 Ag2 117.62(18) . . ?
C6 O4 Ag1 137.03(18) . 1_554 ?
Ag2 O4 Ag1 94.99(7) . 1_554 ?
O3 C6 O4 127.2(3) . . ?
O3 C6 C7 119.1(3) . . ?
O4 C6 C7 113.7(2) . . ?
N2 C7 C6 116.3(2) . . ?
N2 C7 H7A 108.2 . . ?
C6 C7 H7A 108.2 . . ?
N2 C7 H7B 108.2 . . ?
C6 C7 H7B 108.2 . . ?
H7A C7 H7B 107.4 . . ?
C8 N2 C10 108.8(2) . . ?
C8 N2 C7 112.1(2) . . ?
C10 N2 C7 107.3(2) . . ?
C8 N2 C9 110.0(2) . . ?
C10 N2 C9 107.7(2) . . ?
C7 N2 C9 110.8(2) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O7 N3 O6 120.7(3) . . ?
O7 N3 O5 119.8(3) . . ?
O6 N3 O5 119.5(2) . . ?
N3 O5 Ag3 102.41(18) . 1_554 ?
N3 O5 Ag2 118.50(19) . . ?
Ag3 O5 Ag2 130.52(10) 1_554 . ?
N3 O6 Ag3 106.06(18) . . ?
O10 N4 O8 121.3(3) . . ?
O10 N4 O9 119.8(3) . . ?
O8 N4 O9 118.9(3) . . ?
N4 O9 Ag3 101.41(18) . . ?
O12 N5 O13 121.0(3) . . ?
O12 N5 O11 118.7(3) . . ?
O13 N5 O11 120.3(3) . . ?
N5 O11 Ag3 98.25(19) . . ?

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
Ag2 O1 C1 O2 -17.9(4) . . . . ?
Ag2 O1 C1 C2 162.20(19) . . . . ?
Ag1 O2 C1 O1 32.1(4) . . . . ?
Ag2 O2 C1 O1 176.5(2) 1_556 . . . ?
Ag1 O2 C1 C2 -148.06(18) . . . . ?
Ag2 O2 C1 C2 -3.7(4) 1_556 . . . ?
O1 C1 C2 N1 -3.5(4) . . . . ?
O2 C1 C2 N1 176.6(2) . . . . ?
C1 C2 N1 C3 -61.4(3) . . . . ?
C1 C2 N1 C4 62.2(3) . . . . ?
C1 C2 N1 C5 -179.8(2) . . . . ?
Ag1 O3 C6 O4 -14.5(4) . . . . ?
Ag1 O3 C6 C7 166.33(19) . . . . ?
Ag2 O4 C6 O3 35.3(4) . . . . ?
Ag1 O4 C6 O3 170.2(2) 1_554 . . . ?
Ag2 O4 C6 C7 -145.52(19) . . . . ?
Ag1 O4 C6 C7 -10.6(4) 1_554 . . . ?
O3 C6 C7 N2 -10.7(4) . . . . ?
O4 C6 C7 N2 170.0(2) . . . . ?
C6 C7 N2 C8 64.3(3) . . . . ?
C6 C7 N2 C10 -176.3(2) . . . . ?
C6 C7 N2 C9 -59.0(3) . . . . ?
O7 N3 O5 Ag3 -9.8(3) . . . 1_554 ?
O6 N3 O5 Ag3 170.5(2) . . . 1_554 ?
O7 N3 O5 Ag2 -161.0(2) . . . . ?
O6 N3 O5 Ag2 19.3(4) . . . . ?
O7 N3 O6 Ag3 -4.1(3) . . . . ?
O5 N3 O6 Ag3 175.6(2) . . . . ?
O10 N4 O9 Ag3 152.5(2) . . . . ?
O8 N4 O9 Ag3 -27.1(3) . . . . ?
O12 N5 O11 Ag3 21.2(3) . . . . ?
O13 N5 O11 Ag3 -158.6(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2B O11 0.99 2.42 3.343(4) 155 . yes
C3 H3B O1 0.98 2.34 2.973(4) 121 . yes
C4 H4A O9 0.98 2.36 3.259(4) 153 4_466 yes
C4 H4C O1 0.98 2.32 2.931(4) 120 . yes
C5 H5B O12 0.98 2.35 3.268(4) 155 4_467 yes
C7 H7B O8 0.99 2.58 3.453(4) 147 1_554 yes
C8 H8A O10 0.98 2.43 3.327(4) 152 2_765 yes
C8 H8B N5 0.98 2.59 3.556(4) 170 3_646 yes
C8 H8C O3 0.98 2.28 2.920(4) 122 . yes
C9 H9A O3 0.98 2.35 2.977(4) 121 . yes
C9 H9A O8 0.98 2.49 3.089(4) 119 . yes
C9 H9B O8 0.98 2.50 3.386(4) 150 1_554 yes
C9 H9C O10 0.98 2.54 3.402(4) 147 2_765 yes
C10 H10B O8 0.98 2.60 3.461(4) 147 1_554 yes
C10 H10C O13 0.98 2.38 3.279(4) 153 3_646 yes

_refine_diff_density_max         0.638
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_agmetgly1
_database_code_depnum_ccdc_archive 'CCDC 2473207'
loop_
_audit_author_name
_audit_author_address
'Robert Gyepes'
;Department of Inorganic Chemistry, Charles University, Prague
Czech Republic
;
_audit_update_record             
;
2025-07-16 deposited with the CCDC.	2026-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C3 H7 Ag N2 O5'
_chemical_formula_sum            'C3 H7 Ag N2 O5'
_chemical_formula_weight         258.98

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 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   5.9666(3)
_cell_length_b                   8.4114(4)
_cell_length_c                   13.8333(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.712(2)
_cell_angle_gamma                90
_cell_volume                     679.80(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9917
_cell_measurement_theta_min      2.8506
_cell_measurement_theta_max      28.3022

_exptl_crystal_description       needle
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.530
_exptl_crystal_F_000             504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.084
_exptl_absorpt_coefficient_mu    2.942
_shelx_estimated_absorpt_T_min   0.305
_shelx_estimated_absorpt_T_max   0.790
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.20
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12879
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.506
_diffrn_reflns_theta_max         28.302
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1685
_reflns_number_gt                1603
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0159P)²+0.3172P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0208(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1685
_refine_ls_number_parameters     108
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0164
_refine_ls_R_factor_gt           0.0150
_refine_ls_wR_factor_ref         0.0353
_refine_ls_wR_factor_gt          0.0348
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Ag1 Ag 0.18997(2) 0.40669(2) 0.48618(2) 0.01620(6) Uani 1 1 d . . . . .
O1 O 0.06446(18) 0.67116(13) 0.65145(7) 0.0124(2) Uani 1 1 d . . . . .
C1 C 0.2179(3) 0.57222(17) 0.68769(11) 0.0106(3) Uani 1 1 d . . . . .
O2 O 0.26712(19) 0.44692(13) 0.64832(8) 0.0137(2) Uani 1 1 d . . . . .
C2 C 0.3477(3) 0.60891(17) 0.79149(11) 0.0121(3) Uani 1 1 d . . . . .
H2A H 0.408188 0.718707 0.793263 0.015 Uiso 1 1 calc R U . . .
H2B H 0.240645 0.603550 0.837483 0.015 Uiso 1 1 calc R U . . .
N1 N 0.5403(2) 0.49749(15) 0.82554(9) 0.0113(2) Uani 1 1 d . . . . .
H1N1 H 0.498(4) 0.397(2) 0.8219(15) 0.017 Uiso 1 1 d . U . . .
H2N1 H 0.594(3) 0.516(2) 0.8892(15) 0.017 Uiso 1 1 d . U . . .
C3 C 0.7315(3) 0.5168(2) 0.77151(11) 0.0157(3) Uani 1 1 d . . . . .
H3A H 0.678518 0.486374 0.702255 0.024 Uiso 1 1 calc R U . . .
H3B H 0.859936 0.448736 0.801740 0.024 Uiso 1 1 calc R U . . .
H3C H 0.781307 0.628067 0.775098 0.024 Uiso 1 1 calc R U . . .
N2 N 0.6406(2) 0.20663(16) 0.48768(9) 0.0122(3) Uani 1 1 d . U . . .
O3 O 0.4678(2) 0.24826(14) 0.42512(8) 0.0178(2) Uani 1 1 d . U . . .
O4 O 0.7199(2) 0.29494(14) 0.55946(8) 0.0210(3) Uani 1 1 d . . . . .
O5 O 0.7356(2) 0.07615(13) 0.47773(8) 0.0178(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
Ag1 O2 2.2221(10) . ?
Ag1 O1 2.2770(10) 3_566 ?
Ag1 O3 2.4094(11) . ?
Ag1 Ag1 2.8462(2) 3_566 ?
O1 C1 1.2631(19) . ?
C1 O2 1.2485(18) . ?
C1 C2 1.518(2) . ?
C2 N1 1.484(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
N1 C3 1.4938(19) . ?
N1 H1N1 0.88(2) . ?
N1 H2N1 0.89(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
N2 O4 1.2533(17) . ?
N2 O3 1.2542(17) . ?
N2 O5 1.2554(17) . ?

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 Ag1 O1 148.66(4) . 3_566 ?
O2 Ag1 O3 114.95(4) . . ?
O1 Ag1 O3 86.40(4) 3_566 . ?
O2 Ag1 Ag1 77.76(3) . 3_566 ?
O1 Ag1 Ag1 81.77(3) 3_566 3_566 ?
O3 Ag1 Ag1 167.29(3) . 3_566 ?
C1 O1 Ag1 116.67(9) . 3_566 ?
O2 C1 O1 126.79(14) . . ?
O2 C1 C2 117.64(13) . . ?
O1 C1 C2 115.53(13) . . ?
C1 O2 Ag1 123.36(10) . . ?
N1 C2 C1 112.67(12) . . ?
N1 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
N1 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C2 N1 C3 113.15(12) . . ?
C2 N1 H1N1 113.1(14) . . ?
C3 N1 H1N1 108.4(14) . . ?
C2 N1 H2N1 107.8(13) . . ?
C3 N1 H2N1 108.8(13) . . ?
H1N1 N1 H2N1 105.3(18) . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O4 N2 O3 120.42(13) . . ?
O4 N2 O5 119.93(13) . . ?
O3 N2 O5 119.65(13) . . ?
N2 O3 Ag1 116.13(9) . . ?

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 O1 C1 O2 11.92(19) 3_566 . . . ?
Ag1 O1 C1 C2 -165.68(9) 3_566 . . . ?
O1 C1 O2 Ag1 23.2(2) . . . . ?
C2 C1 O2 Ag1 -159.20(10) . . . . ?
O2 C1 C2 N1 8.02(19) . . . . ?
O1 C1 C2 N1 -174.15(12) . . . . ?
C1 C2 N1 C3 68.73(16) . . . . ?
O4 N2 O3 Ag1 -32.51(17) . . . . ?
O5 N2 O3 Ag1 148.04(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2A O2 0.99 2.40 3.0786(18) 125 2_556 yes
C2 H2B O5 0.99 2.46 3.1951(19) 130 4_566 yes
N1 H1N1 O1 0.88(2) 1.99(2) 2.8474(17) 166(2) 2_546 yes
N1 H2N1 O5 0.89(2) 1.98(2) 2.8556(17) 168.6(18) 2_656 yes
C3 H3A O2 0.98 2.44 3.001(2) 116 . yes
C3 H3A O4 0.98 2.60 3.4657(19) 148 . yes
C3 H3B O3 0.98 2.37 3.203(2) 142 4_666 yes

_refine_diff_density_max         0.473
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.111

####################################################################### 
# 
# 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_agdmetgly
_database_code_depnum_ccdc_archive 'CCDC 2473206'
loop_
_audit_author_name
_audit_author_address
'Robert Gyepes'
;Department of Inorganic Chemistry, Charles University, Prague
Czech Republic
;
_audit_update_record             
;
2025-07-16 deposited with the CCDC.	2026-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H9 Ag N2 O5'
_chemical_formula_sum            'C4 H9 Ag N2 O5'
_chemical_formula_weight         273.00

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 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   5.4590(3)
_cell_length_b                   10.2449(5)
_cell_length_c                   14.3112(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.669(2)
_cell_angle_gamma                90
_cell_volume                     798.74(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9799
_cell_measurement_theta_min      3.4777
_cell_measurement_theta_max      27.4798

_exptl_crystal_description       fragment
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.270
_exptl_crystal_F_000             536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.486
_exptl_crystal_size_mid          0.247
_exptl_crystal_size_min          0.134
_exptl_absorpt_coefficient_mu    2.511
_shelx_estimated_absorpt_T_min   0.375
_shelx_estimated_absorpt_T_max   0.730
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29835
_diffrn_reflns_av_unetI/netI     0.0113
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.447
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1830
_reflns_number_gt                1783
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0119P)²+0.4847P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1830
_refine_ls_number_parameters     114
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0135
_refine_ls_R_factor_gt           0.0130
_refine_ls_wR_factor_ref         0.0319
_refine_ls_wR_factor_gt          0.0317
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_restrained_S_all      1.159
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Ag1 Ag 0.70333(2) 0.43704(2) 0.45718(2) 0.01895(5) Uani 1 1 d . . . . .
O1 O 0.55709(18) 0.53428(11) 0.67400(7) 0.0183(2) Uani 1 1 d . . . . .
C1 C 0.7816(3) 0.54088(13) 0.66421(9) 0.0148(3) Uani 1 1 d . . . . .
O2 O 0.89227(19) 0.50858(12) 0.59295(7) 0.0218(2) Uani 1 1 d . . . . .
C2 C 0.9496(3) 0.59241(15) 0.74564(10) 0.0167(3) Uani 1 1 d . . . . .
H2A H 1.069809 0.523857 0.765386 0.020 Uiso 1 1 calc R U . . .
H2B H 1.042143 0.668572 0.724003 0.020 Uiso 1 1 calc R U . . .
N1 N 0.8113(2) 0.63189(11) 0.82781(8) 0.0132(2) Uani 1 1 d . . . . .
H1 H 0.709(4) 0.5704(18) 0.8401(14) 0.020 Uiso 1 1 d . U . . .
C3 C 0.6687(3) 0.75481(14) 0.81137(10) 0.0214(3) Uani 1 1 d . . . . .
H3A H 0.781642 0.826933 0.800935 0.032 Uiso 1 1 calc R U . . .
H3B H 0.576049 0.773912 0.866193 0.032 Uiso 1 1 calc R U . . .
H3C H 0.554584 0.744343 0.756172 0.032 Uiso 1 1 calc R U . . .
C4 C 0.9819(3) 0.64499(16) 0.91328(10) 0.0224(3) Uani 1 1 d . . . . .
H4A H 1.097538 0.716426 0.904390 0.034 Uiso 1 1 calc R U . . .
H4B H 1.072944 0.563324 0.923909 0.034 Uiso 1 1 calc R U . . .
H4C H 0.887080 0.663816 0.967574 0.034 Uiso 1 1 calc R U . . .
N2 N 0.5759(2) 0.14666(12) 0.41060(8) 0.0167(2) Uani 1 1 d . . . . .
O3 O 0.4849(2) 0.22979(11) 0.46256(8) 0.0288(3) Uani 1 1 d . . . . .
O4 O 0.7781(2) 0.16745(11) 0.37708(8) 0.0256(2) Uani 1 1 d . . . . .
O5 O 0.4621(2) 0.04224(10) 0.39224(8) 0.0242(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
Ag1 O2 2.2628(10) . ?
Ag1 O1 2.3000(10) 3_666 ?
Ag1 O2 2.4293(11) 3_766 ?
Ag1 O3 2.4388(11) . ?
Ag1 Ag1 2.9057(2) 3_666 ?
O1 C1 1.2443(18) . ?
C1 O2 1.2622(17) . ?
C1 C2 1.5301(18) . ?
C2 N1 1.4931(17) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
N1 C3 1.4914(18) . ?
N1 C4 1.4952(17) . ?
N1 H1 0.87(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N2 O4 1.2495(16) . ?
N2 O3 1.2540(16) . ?
N2 O5 1.2564(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
O2 Ag1 O1 152.06(4) . 3_666 ?
O2 Ag1 O2 78.84(4) . 3_766 ?
O1 Ag1 O2 104.81(4) 3_666 3_766 ?
O2 Ag1 O3 116.86(4) . . ?
O1 Ag1 O3 81.90(4) 3_666 . ?
O2 Ag1 O3 131.63(4) 3_766 . ?
O2 Ag1 Ag1 79.20(3) . 3_666 ?
O1 Ag1 Ag1 80.71(3) 3_666 3_666 ?
O2 Ag1 Ag1 139.12(3) 3_766 3_666 ?
O3 Ag1 Ag1 89.13(3) . 3_666 ?
C1 O1 Ag1 117.58(9) . 3_666 ?
O1 C1 O2 127.05(13) . . ?
O1 C1 C2 118.66(12) . . ?
O2 C1 C2 114.28(12) . . ?
C1 O2 Ag1 124.28(9) . . ?
C1 O2 Ag1 132.03(9) . 3_766 ?
Ag1 O2 Ag1 101.16(4) . 3_766 ?
N1 C2 C1 112.63(11) . . ?
N1 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
N1 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C3 N1 C2 112.93(11) . . ?
C3 N1 C4 110.17(11) . . ?
C2 N1 C4 110.42(11) . . ?
C3 N1 H1 108.0(13) . . ?
C2 N1 H1 109.1(13) . . ?
C4 N1 H1 105.9(13) . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O4 N2 O3 120.35(12) . . ?
O4 N2 O5 120.13(12) . . ?
O3 N2 O5 119.53(12) . . ?
N2 O3 Ag1 111.07(9) . . ?

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 O1 C1 O2 -31.67(19) 3_666 . . . ?
Ag1 O1 C1 C2 148.70(10) 3_666 . . . ?
O1 C1 O2 Ag1 3.2(2) . . . . ?
C2 C1 O2 Ag1 -177.12(9) . . . . ?
O1 C1 O2 Ag1 161.62(11) . . . 3_766 ?
C2 C1 O2 Ag1 -18.74(19) . . . 3_766 ?
O1 C1 C2 N1 -1.42(18) . . . . ?
O2 C1 C2 N1 178.90(12) . . . . ?
C1 C2 N1 C3 -72.17(15) . . . . ?
C1 C2 N1 C4 163.97(12) . . . . ?
O4 N2 O3 Ag1 11.99(16) . . . . ?
O5 N2 O3 Ag1 -167.85(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2B O4 0.99 2.46 3.4179(19) 162 3_766 yes
N1 H1 N2 0.87(2) 2.566(19) 3.3755(17) 155.7(17) 4_566 yes
N1 H1 O4 0.87(2) 2.517(18) 3.1545(17) 131.0(16) 4_566 yes
N1 H1 O5 0.87(2) 1.96(2) 2.8093(16) 166.8(18) 4_566 yes
C3 H3B O3 0.98 2.53 3.4035(19) 148 2_656 yes
C3 H3C O1 0.98 2.45 3.0311(18) 117 . yes
C4 H4B O5 0.98 2.45 3.2776(19) 142 4_666 yes
C4 H4C O3 0.98 2.42 3.3144(19) 152 2_656 yes

_refine_diff_density_max         0.454
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.079

