# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_230319e
_database_code_depnum_ccdc_archive 'CCDC 2277705'
loop_
_audit_author_name
_audit_author_address
'Chao Zhang'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2023-07-20 deposited with the CCDC.	2023-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H6 Ag Cl N4 O5'
_chemical_formula_weight         333.45

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   7.1250(7)
_cell_length_b                   9.8501(9)
_cell_length_c                   13.4002(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.020(4)
_cell_angle_gamma                90.00
_cell_volume                     908.32(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2122
_cell_measurement_theta_min      3.167
_cell_measurement_theta_max      28.362

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             648
_exptl_absorpt_coefficient_mu    2.523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7351
_exptl_absorpt_correction_T_max  0.8842
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4220
_diffrn_reflns_av_R_equivalents  0.1155
_diffrn_reflns_av_sigmaI/netI    0.0936
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.60
_diffrn_reflns_theta_max         25.02
_reflns_number_total             1579
_reflns_number_gt                1282
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1202P)²+5.6700P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1579
_refine_ls_number_parameters     146
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0808
_refine_ls_wR_factor_ref         0.2190
_refine_ls_wR_factor_gt          0.2086
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.009
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag4 Ag 0.17849(14) 0.68002(8) 0.39418(7) 0.0490(5) Uani 1 1 d . . .
Cl1 Cl 0.6444(4) 0.0862(3) 0.3693(2) 0.0382(7) Uani 1 1 d U . .
N1 N 0.2131(13) 0.4834(8) 0.4625(7) 0.0343(19) Uani 1 1 d . . .
N2 N 0.2261(15) 0.2665(9) 0.4967(7) 0.046(2) Uani 1 1 d . . .
H2 H 0.2091 0.1803 0.4885 0.055 Uiso 1 1 calc R . .
N3 N -0.0368(13) 0.4180(9) 0.2552(7) 0.038(2) Uani 1 1 d . . .
H3 H -0.0454 0.4965 0.2817 0.046 Uiso 1 1 calc R . .
N4 N -0.1332(14) 0.3940(9) 0.1519(7) 0.038(2) Uani 1 1 d . . .
H4A H -0.0652 0.4338 0.1119 0.046 Uiso 1 1 calc R . .
H4B H -0.2500 0.4350 0.1385 0.046 Uiso 1 1 calc R . .
O1 O 0.0884(14) 0.2027(8) 0.2866(7) 0.050(2) Uani 1 1 d . . .
O2 O 0.8144(11) 0.0305(10) 0.4298(6) 0.062(2) Uani 1 1 d DU A .
O3 O 0.518(3) -0.014(2) 0.3155(14) 0.089(4) Uani 0.655(12) 1 d PU A 1
O4 O 0.554(3) 0.159(2) 0.4409(15) 0.086(4) Uani 0.655(12) 1 d PU A 1
O5 O 0.682(3) 0.1846(18) 0.2969(16) 0.082(4) Uani 0.655(12) 1 d PU A 1
O3' O 0.647(5) 0.043(4) 0.261(3) 0.089(4) Uani 0.345(12) 1 d P A 2
O4' O 0.508(5) 0.049(4) 0.421(3) 0.086(4) Uani 0.345(12) 1 d P A 2
O5' O 0.654(5) 0.220(4) 0.365(3) 0.082(4) Uani 0.345(12) 1 d P A 2
C1 C 0.0715(16) 0.3182(10) 0.3151(9) 0.036(2) Uani 1 1 d . . .
C2 C 0.1691(15) 0.3597(11) 0.4229(8) 0.034(2) Uani 1 1 d . . .
C3 C 0.3140(18) 0.3284(12) 0.5857(9) 0.047(3) Uani 1 1 d . . .
H3A H 0.3687 0.2867 0.6488 0.056 Uiso 1 1 calc R . .
C4 C 0.3077(16) 0.4639(11) 0.5657(8) 0.036(2) Uani 1 1 d . . .
H4 H 0.3582 0.5319 0.6133 0.043 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag4 0.0722(8) 0.0259(6) 0.0362(7) 0.0065(3) -0.0086(5) -0.0036(4)
Cl1 0.0394(13) 0.0381(14) 0.0310(13) 0.0002(11) -0.0020(11) -0.0003(11)
N1 0.043(5) 0.028(4) 0.026(4) -0.001(3) -0.002(4) -0.004(4)
N2 0.069(6) 0.023(4) 0.033(5) 0.006(4) -0.007(5) -0.002(4)
N3 0.047(5) 0.028(4) 0.029(5) -0.002(4) -0.008(4) 0.005(4)
N4 0.049(5) 0.031(5) 0.029(4) 0.002(4) 0.001(4) 0.001(4)
O1 0.070(5) 0.030(4) 0.043(5) -0.006(3) -0.002(4) 0.013(4)
O2 0.057(5) 0.075(6) 0.043(4) 0.005(4) -0.009(4) 0.013(4)
O3 0.082(8) 0.086(8) 0.076(8) -0.002(7) -0.024(7) -0.011(7)
O4 0.080(7) 0.097(8) 0.074(7) -0.014(7) 0.007(6) 0.020(7)
O5 0.080(7) 0.078(8) 0.074(8) 0.033(7) -0.006(7) -0.013(6)
O3' 0.082(8) 0.086(8) 0.076(8) -0.002(7) -0.024(7) -0.011(7)
O4' 0.080(7) 0.097(8) 0.074(7) -0.014(7) 0.007(6) 0.020(7)
O5' 0.080(7) 0.078(8) 0.074(8) 0.033(7) -0.006(7) -0.013(6)
C1 0.042(6) 0.026(5) 0.032(6) -0.002(4) -0.002(5) -0.006(4)
C2 0.042(6) 0.035(5) 0.024(5) -0.006(4) 0.006(4) 0.001(4)
C3 0.065(8) 0.040(7) 0.022(5) 0.009(4) -0.013(5) -0.008(5)
C4 0.045(6) 0.027(5) 0.028(5) 0.002(4) -0.002(5) 0.001(4)

_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
Ag4 N1 2.129(8) . ?
Ag4 N4 2.196(9) 2 ?
Cl1 O5' 1.32(4) . ?
Cl1 O4' 1.38(4) . ?
Cl1 O2 1.384(7) . ?
Cl1 O3 1.403(18) . ?
Cl1 O5 1.445(17) . ?
Cl1 O4 1.472(18) . ?
Cl1 O3' 1.52(4) . ?
N1 C2 1.334(14) . ?
N1 C4 1.387(13) . ?
N2 C2 1.333(15) . ?
N2 C3 1.342(15) . ?
N2 H2 0.8600 . ?
N3 C1 1.373(13) . ?
N3 N4 1.397(12) . ?
N3 H3 0.8600 . ?
N4 Ag4 2.196(9) 2_545 ?
N4 H4A 0.9000 . ?
N4 H4B 0.9000 . ?
O1 C1 1.216(12) . ?
C1 C2 1.488(15) . ?
C3 C4 1.360(16) . ?
C3 H3A 0.9300 . ?
C4 H4 0.9300 . ?

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
N1 Ag4 N4 170.4(3) . 2 ?
O5' Cl1 O4' 110(2) . . ?
O5' Cl1 O2 112.2(16) . . ?
O4' Cl1 O2 102.9(16) . . ?
O5' Cl1 O3 135.3(17) . . ?
O4' Cl1 O3 68.3(17) . . ?
O2 Cl1 O3 111.6(9) . . ?
O5' Cl1 O5 43.8(17) . . ?
O4' Cl1 O5 142.4(17) . . ?
O2 Cl1 O5 112.0(9) . . ?
O3 Cl1 O5 109.4(12) . . ?
O5' Cl1 O4 65.2(19) . . ?
O4' Cl1 O4 47.1(16) . . ?
O2 Cl1 O4 106.0(9) . . ?
O3 Cl1 O4 110.4(12) . . ?
O5 Cl1 O4 107.4(12) . . ?
O5' Cl1 O3' 103(2) . . ?
O4' Cl1 O3' 126(2) . . ?
O2 Cl1 O3' 102.9(14) . . ?
O3 Cl1 O3' 58.4(15) . . ?
O5 Cl1 O3' 59.7(16) . . ?
O4 Cl1 O3' 151.1(15) . . ?
C2 N1 C4 105.9(9) . . ?
C2 N1 Ag4 132.2(7) . . ?
C4 N1 Ag4 121.8(7) . . ?
C2 N2 C3 109.2(9) . . ?
C2 N2 H2 125.4 . . ?
C3 N2 H2 125.4 . . ?
C1 N3 N4 121.1(8) . . ?
C1 N3 H3 119.5 . . ?
N4 N3 H3 119.5 . . ?
N3 N4 Ag4 116.1(6) . 2_545 ?
N3 N4 H4A 108.3 . . ?
Ag4 N4 H4A 108.3 2_545 . ?
N3 N4 H4B 108.3 . . ?
Ag4 N4 H4B 108.3 2_545 . ?
H4A N4 H4B 107.4 . . ?
O1 C1 N3 124.9(10) . . ?
O1 C1 C2 120.2(10) . . ?
N3 C1 C2 114.9(9) . . ?
N1 C2 N2 109.8(9) . . ?
N1 C2 C1 129.7(10) . . ?
N2 C2 C1 120.5(10) . . ?
N2 C3 C4 106.7(10) . . ?
N2 C3 H3A 126.6 . . ?
C4 C3 H3A 126.6 . . ?
C3 C4 N1 108.3(10) . . ?
C3 C4 H4 125.8 . . ?
N1 C4 H4 125.8 . . ?

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
N4 Ag4 N1 C2 144.8(18) 2 . . . ?
N4 Ag4 N1 C4 -40(2) 2 . . . ?
C1 N3 N4 Ag4 18.4(12) . . . 2_545 ?
N4 N3 C1 O1 -2.5(17) . . . . ?
N4 N3 C1 C2 178.7(9) . . . . ?
C4 N1 C2 N2 1.9(12) . . . . ?
Ag4 N1 C2 N2 177.6(8) . . . . ?
C4 N1 C2 C1 -178.3(10) . . . . ?
Ag4 N1 C2 C1 -2.7(17) . . . . ?
C3 N2 C2 N1 -1.8(13) . . . . ?
C3 N2 C2 C1 178.4(10) . . . . ?
O1 C1 C2 N1 160.4(11) . . . . ?
N3 C1 C2 N1 -20.7(16) . . . . ?
O1 C1 C2 N2 -19.8(17) . . . . ?
N3 C1 C2 N2 159.0(10) . . . . ?
C2 N2 C3 C4 0.9(14) . . . . ?
N2 C3 C4 N1 0.2(14) . . . . ?
C2 N1 C4 C3 -1.3(12) . . . . ?
Ag4 N1 C4 C3 -177.5(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.354
_refine_diff_density_min         -1.349
_refine_diff_density_rms         0.244
####################################################################### 
# 
# 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_230519b
_database_code_depnum_ccdc_archive 'CCDC 2277708'
loop_
_audit_author_name
_audit_author_address
'Chao Zhang'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2023-07-20 deposited with the CCDC.	2023-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H6 Ag Cl N4 O5'
_chemical_formula_weight         333.45

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pnma

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

_cell_length_a                   9.4181(9)
_cell_length_b                   6.6865(6)
_cell_length_c                   14.2531(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     897.58(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1136
_cell_measurement_theta_min      2.593
_cell_measurement_theta_max      26.103

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             648
_exptl_absorpt_coefficient_mu    2.553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4955
_exptl_absorpt_correction_T_max  0.7493
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4005
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.59
_diffrn_reflns_theta_max         25.01
_reflns_number_total             866
_reflns_number_gt                638
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0663P)²+7.4534P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         866
_refine_ls_number_parameters     89
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.1624
_refine_ls_wR_factor_gt          0.1511
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.190
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.79799(13) 0.2500 0.70723(8) 0.0590(6) Uani 1 2 d S . .
Cl1 Cl 0.4284(3) 0.2500 0.3497(2) 0.0427(10) Uani 1 2 d SU . .
N1 N 0.8672(12) 0.2500 0.8595(8) 0.046(3) Uani 1 2 d S . .
H1A H 0.9210 0.1412 0.8704 0.056 Uiso 0.50 1 calc PR . .
H1B H 0.9210 0.3588 0.8704 0.056 Uiso 0.50 1 calc PR . .
N2 N 0.7522(12) 0.2500 0.9212(8) 0.045(3) Uani 1 2 d S . .
H2 H 0.7673 0.2500 0.9807 0.055 Uiso 1 2 calc SR . .
N3 N 0.8679(12) 0.2500 0.5646(7) 0.041(3) Uani 1 2 d S . .
N4 N 0.8811(13) 0.2500 0.4125(8) 0.045(3) Uani 1 2 d S . .
H4 H 0.8542 0.2500 0.3548 0.054 Uiso 1 2 calc SR . .
O1 O 0.5920(11) 0.2500 0.8081(7) 0.073(4) Uani 1 2 d S . .
O2 O 0.5557(14) 0.2500 0.3047(9) 0.092(4) Uani 1 2 d SDU . .
O3 O 0.3283(15) 0.2500 0.2858(9) 0.101(4) Uani 1 2 d SU . .
O4 O 0.4158(11) 0.0830(17) 0.4090(6) 0.097(3) Uani 1 1 d U . .
C1 C 0.6219(15) 0.2500 0.8896(9) 0.034(3) Uani 1 2 d S . .
C2 C 1.0099(14) 0.2500 0.5381(9) 0.030(3) Uani 1 2 d S . .
C3 C 1.0161(15) 0.2500 0.4434(9) 0.035(3) Uani 1 2 d S . .
H3 H 1.0977 0.2500 0.4067 0.042 Uiso 1 2 calc SR . .
C4 C 0.7972(18) 0.2500 0.4874(11) 0.051(4) Uani 1 2 d S . .
H4A H 0.6986 0.2500 0.4843 0.061 Uiso 1 2 calc SR . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.0417(8) 0.1000(12) 0.0352(7) 0.000 0.0137(5) 0.000
Cl1 0.0295(17) 0.070(3) 0.0285(17) 0.000 0.0019(14) 0.000
N1 0.025(6) 0.067(9) 0.047(7) 0.000 0.006(6) 0.000
N2 0.034(6) 0.077(10) 0.025(6) 0.000 -0.007(5) 0.000
N3 0.029(6) 0.069(9) 0.026(6) 0.000 0.011(5) 0.000
N4 0.045(8) 0.063(9) 0.027(6) 0.000 -0.017(6) 0.000
O1 0.033(6) 0.156(14) 0.029(6) 0.000 -0.002(4) 0.000
O2 0.059(7) 0.140(10) 0.075(8) 0.000 0.023(6) 0.000
O3 0.078(8) 0.167(11) 0.058(7) 0.000 -0.012(6) 0.000
O4 0.121(7) 0.096(7) 0.075(6) 0.025(5) 0.037(5) 0.013(6)
C1 0.044(8) 0.029(8) 0.028(7) 0.000 -0.014(6) 0.000
C2 0.033(7) 0.028(8) 0.029(7) 0.000 0.001(6) 0.000
C3 0.039(8) 0.032(8) 0.033(8) 0.000 0.006(6) 0.000
C4 0.046(9) 0.062(11) 0.045(9) 0.000 -0.009(8) 0.000

_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 N3 2.137(10) . ?
Ag1 N1 2.266(12) . ?
Ag1 O1 2.415(10) . ?
Cl1 O3 1.311(12) . ?
Cl1 O2 1.360(12) . ?
Cl1 O4 1.406(10) 7_565 ?
Cl1 O4 1.406(10) . ?
N1 N2 1.395(16) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N2 C1 1.308(17) . ?
N2 H2 0.8600 . ?
N3 C4 1.286(18) . ?
N3 C2 1.390(16) . ?
N4 C4 1.33(2) . ?
N4 C3 1.345(18) . ?
N4 H4 0.8600 . ?
O1 C1 1.196(15) . ?
C1 C2 1.473(19) 6_557 ?
C2 C3 1.352(17) . ?
C2 C1 1.473(19) 6_657 ?
C3 H3 0.9300 . ?
C4 H4A 0.9300 . ?

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
N3 Ag1 N1 145.3(4) . . ?
N3 Ag1 O1 144.5(4) . . ?
N1 Ag1 O1 70.2(4) . . ?
O3 Cl1 O2 107.8(9) . . ?
O3 Cl1 O4 110.9(6) . 7_565 ?
O2 Cl1 O4 111.0(5) . 7_565 ?
O3 Cl1 O4 110.9(6) . . ?
O2 Cl1 O4 111.0(5) . . ?
O4 Cl1 O4 105.1(9) 7_565 . ?
N2 N1 Ag1 112.4(8) . . ?
N2 N1 H1A 109.1 . . ?
Ag1 N1 H1A 109.1 . . ?
N2 N1 H1B 109.1 . . ?
Ag1 N1 H1B 109.1 . . ?
H1A N1 H1B 107.9 . . ?
C1 N2 N1 120.8(11) . . ?
C1 N2 H2 119.6 . . ?
N1 N2 H2 119.6 . . ?
C4 N3 C2 105.4(12) . . ?
C4 N3 Ag1 130.9(11) . . ?
C2 N3 Ag1 123.7(9) . . ?
C4 N4 C3 107.4(12) . . ?
C4 N4 H4 126.3 . . ?
C3 N4 H4 126.3 . . ?
C1 O1 Ag1 112.9(10) . . ?
O1 C1 N2 123.7(14) . . ?
O1 C1 C2 120.7(13) . 6_557 ?
N2 C1 C2 115.5(11) . 6_557 ?
C3 C2 N3 108.2(11) . . ?
C3 C2 C1 131.9(12) . 6_657 ?
N3 C2 C1 119.9(11) . 6_657 ?
N4 C3 C2 106.7(12) . . ?
N4 C3 H3 126.7 . . ?
C2 C3 H3 126.7 . . ?
N3 C4 N4 112.3(14) . . ?
N3 C4 H4A 123.8 . . ?
N4 C4 H4A 123.8 . . ?

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
N3 Ag1 N1 N2 180.000(3) . . . . ?
O1 Ag1 N1 N2 0.000(3) . . . . ?
Ag1 N1 N2 C1 0.000(5) . . . . ?
N1 Ag1 N3 C4 180.000(3) . . . . ?
O1 Ag1 N3 C4 0.000(4) . . . . ?
N1 Ag1 N3 C2 0.000(3) . . . . ?
O1 Ag1 N3 C2 180.000(2) . . . . ?
N3 Ag1 O1 C1 180.000(4) . . . . ?
N1 Ag1 O1 C1 0.000(4) . . . . ?
Ag1 O1 C1 N2 0.000(6) . . . . ?
Ag1 O1 C1 C2 180.000(4) . . . 6_557 ?
N1 N2 C1 O1 0.000(6) . . . . ?
N1 N2 C1 C2 180.000(4) . . . 6_557 ?
C4 N3 C2 C3 0.000(3) . . . . ?
Ag1 N3 C2 C3 180.000(2) . . . . ?
C4 N3 C2 C1 180.000(3) . . . 6_657 ?
Ag1 N3 C2 C1 0.000(4) . . . 6_657 ?
C4 N4 C3 C2 0.000(3) . . . . ?
N3 C2 C3 N4 0.000(3) . . . . ?
C1 C2 C3 N4 180.000(3) 6_657 . . . ?
C2 N3 C4 N4 0.000(3) . . . . ?
Ag1 N3 C4 N4 180.000(2) . . . . ?
C3 N4 C4 N3 0.000(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.885
_refine_diff_density_min         -1.263
_refine_diff_density_rms         0.162
