# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_exp_8590
_database_code_depnum_ccdc_archive 'CCDC 2279788'
loop_
_audit_author_name
_audit_author_address
'Chao Zhang'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2023-07-14 deposited with the CCDC.	2023-11-28 downloaded from the CCDC.
;
_audit_creation_date             2023-07-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C4 H8 Ag N5 O, 2(Cl O4)'
_chemical_formula_sum            'C4 H8 Ag Cl2 N5 O9'
_chemical_formula_weight         448.910
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ag -0.87744 1.09825 19.28080 16.68850 4.80450 1.04630 0.64460 7.47260 24.66050
99.81560 5.17899990082
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

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

_symmetry_Int_Tables_number      14
_cell_length_a                   4.8338(2)
_cell_length_b                   29.2273(14)
_cell_length_c                   8.7843(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.134(4)
_cell_angle_gamma                90
_cell_volume                     1233.94(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1927
_cell_measurement_temperature    116.55(10)
_cell_measurement_theta_max      27.7230
_cell_measurement_theta_min      3.6560
_exptl_absorpt_coefficient_mu    2.126
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             878.197
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.9973
_diffrn_reflns_Laue_measured_fraction_max 0.9780
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5088
_diffrn_reflns_point_group_measured_fraction_full 0.9973
_diffrn_reflns_point_group_measured_fraction_max 0.9780
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.13
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      116.55(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9973
_diffrn_measured_fraction_theta_max 0.9780
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    3.00   65.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852   19.0000   60.0000 62

#__ type_ start__ end____ width___ exp.time_
  2 omega  -15.00   27.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.8508  -99.0000    0.0000 42

#__ type_ start__ end____ width___ exp.time_
  3 omega  -40.00   16.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852  -57.0000 -120.0000 56

#__ type_ start__ end____ width___ exp.time_
  4 omega   35.00   73.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852  178.0000 -180.0000 38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1462770000
_diffrn_orient_matrix_UB_12      0.0015527000
_diffrn_orient_matrix_UB_13      -0.0180903000
_diffrn_orient_matrix_UB_21      -0.0044723000
_diffrn_orient_matrix_UB_22      -0.0233554000
_diffrn_orient_matrix_UB_23      -0.0219375000
_diffrn_orient_matrix_UB_31      -0.0189773000
_diffrn_orient_matrix_UB_32      -0.0063606000
_diffrn_orient_matrix_UB_33      0.0761366000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              5
_reflns_limit_h_min              -5
_reflns_limit_k_max              35
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_gt                1940
_reflns_number_total             2353
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.9947
_refine_diff_density_min         -1.0909
_refine_diff_density_rms         0.2285
_refine_ls_d_res_high            0.8107
_refine_ls_d_res_low             6.5033
_refine_ls_goodness_of_fit_ref   1.0870
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    12
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2353
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0511
_refine_ls_restrained_S_all      1.0850
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0402P)²+9.8155P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1237
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
2. Rigid bond restraints
 C1, C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N1, C1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Rotating group:
 N5(H5a,H5b)
4.b Secondary CH2 refined with riding coordinates:
 N3(H3a,H3b)
4.c Aromatic/amide H refined with riding coordinates:
 N4(H4), C2(H2), C1(H1)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ag1 Ag 0.0 0.5 1.0 0.0190(2) Uani 1.000000 2 S T P
Ag2 Ag 0.0 0.5 1.5 0.0251(2) Uani 1.000000 2 S T P
Cl1 Cl 0.5647(3) 0.43725(5) 1.23442(16) 0.0137(3) Uani 1.000000 1 . . .
Cl2 Cl 0.1230(3) 0.78542(6) 1.0413(2) 0.0238(4) Uani 1.000000 1 . . .
O1 O 0.1160(8) 0.64182(14) 0.9958(5) 0.0162(9) Uani 1.000000 1 . . .
N3 N 0.1879(10) 0.55220(17) 1.1686(6) 0.0142(11) Uani 1.000000 1 . . .
H3a H 0.3074(10) 0.53735(17) 1.2408(6) 0.0171(13) Uiso 1.000000 1 R . .
H3b H 0.2924(10) 0.57218(17) 1.1175(6) 0.0171(13) Uiso 1.000000 1 R . .
N4 N -0.3206(11) 0.66956(17) 1.0004(6) 0.0193(12) Uani 1.000000 1 . . .
H4 H -0.4747(11) 0.67081(17) 1.0453(6) 0.0231(14) Uiso 1.000000 1 R . .
N1 N -0.0732(11) 0.56419(18) 1.3804(6) 0.0171(11) Uani 1.000000 1 . U .
N2 N -0.0007(12) 0.5778(2) 1.2449(7) 0.0283(14) Uani 1.000000 1 . . .
N5 N -0.2896(11) 0.69498(19) 0.8661(7) 0.0210(12) Uani 1.000000 1 . . .
H5a H -0.4232(11) 0.68872(19) 0.7952(7) 0.0252(15) Uiso 1.000000 1 GR . .
H5b H -0.2932(11) 0.72408(19) 0.8857(7) 0.0252(15) Uiso 1.000000 1 GR . .
C4 C -0.1020(12) 0.6431(2) 1.0569(7) 0.0154(13) Uani 1.000000 1 . . .
C2 C -0.3068(13) 0.6279(2) 1.3100(7) 0.0184(12) Uani 1.000000 1 . U .
H2 H -0.4290(13) 0.6533(2) 1.3127(7) 0.0220(15) Uiso 1.000000 1 R . .
C3 C -0.1451(12) 0.6179(2) 1.1945(7) 0.0151(13) Uani 1.000000 1 . . .
C1 C -0.2625(12) 0.5961(2) 1.4163(7) 0.0151(11) Uani 1.000000 1 . U .
H1 H -0.3520(12) 0.5954(2) 1.5074(7) 0.0181(13) Uiso 1.000000 1 R . .
O5 O 0.8625(9) 0.43959(17) 1.2373(5) 0.0224(10) Uani 1.000000 1 . . .
O4 O 0.4704(9) 0.47281(14) 1.3327(5) 0.0169(9) Uani 1.000000 1 . . .
O3 O 0.4381(9) 0.44377(15) 1.0789(5) 0.0185(10) Uani 1.000000 1 . . .
O2 O 0.4812(9) 0.39366(15) 1.2902(5) 0.0217(10) Uani 1.000000 1 . . .
O7 O -0.1783(10) 0.78153(18) 1.0178(6) 0.0358(13) Uani 1.000000 1 . . .
O8 O 0.1905(11) 0.8033(2) 1.1922(7) 0.0498(17) Uani 1.000000 1 . . .
O6 O 0.2470(12) 0.74251(19) 1.0302(10) 0.057(2) Uani 1.000000 1 . . .
O9 O 0.2152(12) 0.8169(3) 0.9357(9) 0.072(2) Uani 1.000000 1 . . .
H5c H -0.13(2) 0.687(3) 0.831(11) 0.06(3) Uiso 1.000000 1 . . .


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 2.249(5) . ?
Ag1 N3 2.249(5) 3_567 ?
Ag2 N1 2.161(5) . ?
Ag2 N1 2.161(5) 3_568 ?
Cl1 O5 1.439(4) . ?
Cl1 O4 1.455(4) . ?
Cl1 O3 1.449(4) . ?
Cl1 O2 1.438(5) . ?
Cl2 O7 1.453(5) . ?
Cl2 O8 1.429(6) . ?
Cl2 O6 1.398(6) . ?
Cl2 O9 1.413(6) . ?
O1 C4 1.233(7) . ?
N3 H3a 0.9200 . ?
N3 H3b 0.9200 . ?
N3 N2 1.403(7) . ?
N4 H4 0.8800 . ?
N4 N5 1.416(7) . ?
N4 C4 1.359(8) . ?
N1 N2 1.337(7) . ?
N1 C1 1.366(8) . ?
N2 C3 1.412(9) . ?
N5 H5a 0.8679 . ?
N5 H5b 0.8682 . ?
N5 H5c 0.91(10) . ?
C4 C3 1.450(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(8) . ?
C2 C1 1.318(9) . ?
C1 H1 0.9500 . ?

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 N3 180.0 3_567 . ?
N1 Ag2 N1 180.0 3_568 . ?
O4 Cl1 O5 109.4(3) . . ?
O3 Cl1 O5 109.4(3) . . ?
O3 Cl1 O4 109.7(2) . . ?
O2 Cl1 O5 110.7(3) . . ?
O2 Cl1 O4 108.3(3) . . ?
O2 Cl1 O3 109.4(3) . . ?
O8 Cl2 O7 106.7(3) . . ?
O6 Cl2 O7 110.5(3) . . ?
O6 Cl2 O8 109.6(4) . . ?
O9 Cl2 O7 109.8(3) . . ?
O9 Cl2 O8 108.3(5) . . ?
O9 Cl2 O6 111.8(5) . . ?
H3a N3 Ag1 108.28(13) . . ?
H3b N3 Ag1 108.28(13) . . ?
H3b N3 H3a 107.4 . . ?
N2 N3 Ag1 116.0(4) . . ?
N2 N3 H3a 108.3(3) . . ?
N2 N3 H3b 108.3(3) . . ?
N5 N4 H4 121.5(3) . . ?
C4 N4 H4 121.5(3) . . ?
C4 N4 N5 117.1(5) . . ?
N2 N1 Ag2 130.2(4) . . ?
C1 N1 Ag2 124.0(4) . . ?
C1 N1 N2 104.4(5) . . ?
N1 N2 N3 120.9(6) . . ?
C3 N2 N3 128.1(5) . . ?
C3 N2 N1 111.0(5) . . ?
H5a N5 N4 110.5 . . ?
H5b N5 N4 110.1 . . ?
H5b N5 H5a 108.6 . . ?
H5c N5 N4 109(6) . . ?
H5c N5 H5a 108(6) . . ?
H5c N5 H5b 111(6) . . ?
N4 C4 O1 121.7(6) . . ?
C3 C4 O1 123.5(6) . . ?
C3 C4 N4 114.7(5) . . ?
C3 C2 H2 125.9(4) . . ?
C1 C2 H2 125.9(4) . . ?
C1 C2 C3 108.1(6) . . ?
C4 C3 N2 125.0(5) . . ?
C2 C3 N2 104.2(5) . . ?
C2 C3 C4 130.6(6) . . ?
C2 C1 N1 112.3(6) . . ?
H1 C1 N1 123.8(3) . . ?
H1 C1 C2 123.8(4) . . ?

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 N3 N2 N1 92.5(4) . . . . ?
Ag1 N3 N2 N1 92.5(4) 3_567 . . . ?
Ag1 N3 N2 C3 -84.8(5) 3_567 . . . ?
Ag1 N3 N2 C3 -84.8(5) . . . . ?
Ag2 N1 N2 N3 -11.5(5) . . . . ?
Ag2 N1 N2 N3 -11.5(5) 3_568 . . . ?
Ag2 N1 N2 C3 166.3(5) 3_568 . . . ?
Ag2 N1 N2 C3 166.3(5) . . . . ?
Ag2 N1 C1 C2 -167.8(5) 3_568 . . . ?
Ag2 N1 C1 C2 -167.8(5) . . . . ?
O1 C4 N4 N5 1.1(7) . . . . ?
O1 C4 C3 N2 -24.1(7) . . . . ?
O1 C4 C3 C2 149.8(6) . . . . ?
N3 N2 N1 C1 -178.2(6) . . . . ?
N3 N2 C3 C4 -6.5(8) . . . . ?
N3 N2 C3 C2 178.3(7) . . . . ?
N4 C4 C3 N2 157.1(5) . . . . ?
N4 C4 C3 C2 -29.0(7) . . . . ?
N1 N2 C3 C4 175.9(5) . . . . ?
N1 N2 C3 C2 0.7(5) . . . . ?
N1 C1 C2 C3 0.5(6) . . . . ?
N2 C3 C2 C1 -0.7(5) . . . . ?
C4 C3 C2 C1 -175.5(7) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
C1 0.0010

loop_
_restr_U_rigid_atom_site_label_1
_restr_U_rigid_atom_site_label_2
_restr_U_rigid_target_weight_param
_restr_U_rigid_U_parallel
_restr_U_rigid_diff
N1 C1 0.0010 0.0167 0.0016
C2 C1 0.0010 0.0179 0.0019

