# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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 1937433'
loop_
_audit_author_name
_audit_author_address
'Jian Zhou'
;Chongqing normal university
China
;
_audit_update_record             
;
2019-07-01 deposited with the CCDC.	2019-09-17 downloaded from the CCDC.
;
_audit_creation_date             2019-06-13
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H Ag2 I3 O, C11 H11 N5'
_chemical_formula_sum            'C12 H12 Ag2 I3 N5 O'
_chemical_formula_weight         838.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_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_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                   7.0423(3)
_cell_length_b                   19.1127(10)
_cell_length_c                   13.4120(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.4771(16)
_cell_angle_gamma                90
_cell_volume                     1755.51(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7258
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.82
_cell_measurement_theta_min      2.64
_shelx_estimated_absorpt_T_max   0.768
_shelx_estimated_absorpt_T_min   0.237
_exptl_absorpt_coefficient_mu    7.516
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1328 before and 0.0453 after correction.
The Ratio of minimum to maximum transmission is 0.7016.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.172
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.269
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.037
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11566
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_min         3.020
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2735
_reflns_number_total             3607
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.177
_refine_diff_density_min         -2.144
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       0.0024(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3607
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0418
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0470P)²+18.9857P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1140
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H3(0.034) H1(0.051) H2(0.053) H3A(0.049) H5A(0.049) H6(0.054)
 H7(0.049) H9(0.048) H10(0.05) H11(0.046) H12(0.082)
 Fixed X: H3(0.242372) H1(0.246662) H2(0.24276) H3A(0.248153) H5A(0.263474)
 H6(0.272761) H7(0.25667) H9(0.352843) H10(0.11703) H11(0.095261) H12(0.836662)
 Fixed Y: H3(0.4163) H1(0.516883) H2(0.660676) H3A(0.54799) H5A(0.425541)
 H6(0.303665) H7(0.239672) H9(0.195699) H10(0.276917) H11(0.365888)
 H12(0.524943)
 Fixed Z: H3(0.632086) H1(0.653478) H2(0.44472) H3A(0.362312) H5A(0.34079)
 H6(0.338994) H7(0.483962) H9(0.658567) H10(0.869413) H11(0.73551) H12(0.848068)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
I1 I 0.19093(9) 0.52211(3) 0.86699(4) 0.03818(18) Uani 1 1 d . . . . .
I3 I -0.28109(9) 0.66673(3) 0.90545(5) 0.0448(2) Uani 1 1 d . . . . .
I2 I 0.32757(8) 0.62075(4) 1.17299(4) 0.0440(2) Uani 1 1 d . . . . .
Ag1 Ag 0.00013(12) 0.57878(4) 1.02440(6) 0.0547(2) Uani 1 1 d . . . . .
Ag2 Ag 0.52799(14) 0.58225(5) 1.02336(8) 0.0706(3) Uani 1 1 d . . . . .
N1 N 0.2379(12) 0.6067(4) 0.5787(6) 0.0445(18) Uani 1 1 d . . . . .
N2 N 0.2518(11) 0.5038(4) 0.5039(5) 0.0354(16) Uani 1 1 d . . . . .
N3 N 0.2471(9) 0.3953(3) 0.5760(5) 0.0283(14) Uani 1 1 d . . . . .
H3 H 0.242372 0.416300 0.632086 0.034 Uiso 1 1 calc R . . . .
N4 N 0.2331(9) 0.2914(3) 0.6633(5) 0.0312(15) Uani 1 1 d . . . . .
N5 N 0.2509(11) 0.2141(4) 0.7829(6) 0.0392(17) Uani 1 1 d D . . . .
C1 C 0.2456(14) 0.5388(5) 0.5914(7) 0.042(2) Uani 1 1 d . . . . .
H1 H 0.246662 0.516883 0.653478 0.051 Uiso 1 1 calc R . . . .
C2 C 0.2428(13) 0.6173(5) 0.4763(8) 0.044(2) Uani 1 1 d . . . . .
H2 H 0.242760 0.660676 0.444720 0.053 Uiso 1 1 calc R . . . .
C3 C 0.2477(13) 0.5553(5) 0.4308(7) 0.041(2) Uani 1 1 d . . . . .
H3A H 0.248153 0.547990 0.362312 0.049 Uiso 1 1 calc R . . . .
C4 C 0.2538(11) 0.4307(4) 0.4920(6) 0.0315(17) Uani 1 1 d . . . . .
C5 C 0.2611(13) 0.3994(5) 0.3990(7) 0.041(2) Uani 1 1 d . . . . .
H5A H 0.263474 0.425541 0.340790 0.049 Uiso 1 1 calc R . . . .
C6 C 0.2646(14) 0.3269(5) 0.3988(7) 0.045(2) Uani 1 1 d . . . . .
H6 H 0.272761 0.303665 0.338994 0.054 Uiso 1 1 calc R . . . .
C7 C 0.2565(14) 0.2883(5) 0.4842(7) 0.041(2) Uani 1 1 d . . . . .
H7 H 0.256670 0.239672 0.483962 0.049 Uiso 1 1 calc R . . . .
C8 C 0.2479(11) 0.3267(4) 0.5702(6) 0.0284(17) Uani 1 1 d . . . . .
C9 C 0.2920(13) 0.2268(5) 0.6944(7) 0.040(2) Uani 1 1 d . . . . .
H9 H 0.352843 0.195699 0.658567 0.048 Uiso 1 1 calc R . . . .
C10 C 0.1619(13) 0.2721(5) 0.8098(7) 0.042(2) Uani 1 1 d . . . . .
H10 H 0.117030 0.276917 0.869413 0.050 Uiso 1 1 calc R . . . .
C11 C 0.1490(13) 0.3214(4) 0.7366(7) 0.038(2) Uani 1 1 d . . . . .
H11 H 0.095261 0.365888 0.735510 0.046 Uiso 1 1 calc R . . . .
C12 C 0.8166(19) 0.5136(6) 0.9161(10) 0.068(3) Uani 1 1 d . . . . .
H12 H 0.836662 0.524943 0.848068 0.082 Uiso 1 1 calc R . . . .
O1 O 0.6041(11) 0.5175(4) 0.9115(7) 0.066(2) Uani 1 1 d . . . . .
H5 H 0.284(15) 0.175(3) 0.820(7) 0.06(3) Uiso 1 1 d 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
I1 Ag1 2.9264(10) 3_567 ?
I1 Ag1 2.9593(10) . ?
I1 Ag2 3.0056(12) . ?
I1 Ag2 2.9500(12) 3_667 ?
I3 Ag1 2.7965(10) . ?
I3 Ag2 2.8119(11) 1_455 ?
I2 Ag1 2.7911(10) . ?
I2 Ag2 2.8075(12) . ?
Ag1 Ag1 3.0816(17) 3_567 ?
Ag1 Ag2 3.3224(13) 1_455 ?
Ag1 C12 2.223(12) 3_667 ?
Ag1 C12 2.111(14) 1_455 ?
Ag2 Ag2 3.212(2) 3_667 ?
Ag2 O1 2.375(8) 3_667 ?
Ag2 O1 2.108(9) . ?
N1 C1 1.308(11) . ?
N1 C2 1.397(13) . ?
N2 C1 1.361(11) . ?
N2 C3 1.384(11) . ?
N2 C4 1.406(11) . ?
N3 H3 0.8600 . ?
N3 C4 1.326(10) . ?
N3 C8 1.314(10) . ?
N4 C8 1.445(10) . ?
N4 C9 1.337(11) . ?
N4 C11 1.384(11) . ?
N5 C9 1.308(12) . ?
N5 C10 1.363(12) . ?
N5 H5 0.900(10) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.338(13) . ?
C3 H3A 0.9300 . ?
C4 C5 1.395(11) . ?
C5 H5A 0.9300 . ?
C5 C6 1.386(13) . ?
C6 H6 0.9300 . ?
C6 C7 1.375(14) . ?
C7 H7 0.9300 . ?
C7 C8 1.380(11) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.349(12) . ?
C11 H11 0.9300 . ?
C12 H12 0.9800 . ?
C12 O1 1.485(15) . ?

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
Ag1 I1 Ag1 63.14(3) 3_567 . ?
Ag1 I1 Ag2 77.19(3) . . ?
Ag1 I1 Ag2 106.54(3) 3_567 . ?
Ag1 I1 Ag2 68.86(3) 3_567 3_667 ?
Ag2 I1 Ag1 104.79(3) 3_667 . ?
Ag2 I1 Ag2 65.27(4) 3_667 . ?
Ag1 I3 Ag2 72.65(3) . 1_455 ?
Ag1 I2 Ag2 83.31(3) . . ?
I1 Ag1 I1 116.86(3) 3_567 . ?
I1 Ag1 Ag1 57.91(3) . 3_567 ?
I1 Ag1 Ag1 58.95(3) 3_567 3_567 ?
I1 Ag1 Ag2 128.65(4) . 1_455 ?
I1 Ag1 Ag2 55.91(3) 3_567 1_455 ?
I3 Ag1 I1 101.07(3) . . ?
I3 Ag1 I1 109.48(3) . 3_567 ?
I3 Ag1 Ag1 120.06(4) . 3_567 ?
I3 Ag1 Ag2 53.89(3) . 1_455 ?
I2 Ag1 I1 100.23(3) . . ?
I2 Ag1 I1 103.48(3) . 3_567 ?
I2 Ag1 I3 126.30(4) . . ?
I2 Ag1 Ag1 113.08(4) . 3_567 ?
I2 Ag1 Ag2 131.05(4) . 1_455 ?
Ag1 Ag1 Ag2 93.87(4) 3_567 1_455 ?
C12 Ag1 I1 66.4(3) 1_455 . ?
C12 Ag1 I1 66.0(3) 3_667 3_567 ?
C12 Ag1 I1 69.1(3) 3_667 . ?
C12 Ag1 I1 71.0(3) 1_455 3_567 ?
C12 Ag1 I3 163.2(4) 3_667 . ?
C12 Ag1 I3 74.0(3) 1_455 . ?
C12 Ag1 I2 158.8(3) 1_455 . ?
C12 Ag1 I2 70.0(4) 3_667 . ?
C12 Ag1 Ag1 43.2(4) 3_667 3_567 ?
C12 Ag1 Ag1 46.2(3) 1_455 3_567 ?
C12 Ag1 Ag2 63.7(3) 1_455 1_455 ?
C12 Ag1 Ag2 120.9(3) 3_667 1_455 ?
C12 Ag1 C12 89.4(5) 1_455 3_667 ?
I1 Ag2 I1 114.73(4) 3_667 . ?
I1 Ag2 Ag1 55.24(2) 3_667 1_655 ?
I1 Ag2 Ag1 128.48(4) . 1_655 ?
I1 Ag2 Ag2 56.53(3) . 3_667 ?
I1 Ag2 Ag2 58.20(3) 3_667 3_667 ?
I3 Ag2 I1 108.39(4) 1_655 3_667 ?
I3 Ag2 I1 103.33(4) 1_655 . ?
I3 Ag2 Ag1 53.46(2) 1_655 1_655 ?
I3 Ag2 Ag2 120.36(5) 1_655 3_667 ?
I2 Ag2 I1 102.22(4) . 3_667 ?
I2 Ag2 I1 98.75(3) . . ?
I2 Ag2 I3 129.60(4) . 1_655 ?
I2 Ag2 Ag1 132.19(4) . 1_655 ?
I2 Ag2 Ag2 109.68(5) . 3_667 ?
Ag2 Ag2 Ag1 93.36(4) 3_667 1_655 ?
O1 Ag2 I1 64.5(2) . . ?
O1 Ag2 I1 63.17(18) 3_667 3_667 ?
O1 Ag2 I1 72.9(2) . 3_667 ?
O1 Ag2 I1 68.69(19) 3_667 . ?
O1 Ag2 I3 161.3(2) 3_667 1_655 ?
O1 Ag2 I3 72.7(2) . 1_655 ?
O1 Ag2 I2 69.0(2) 3_667 . ?
O1 Ag2 I2 156.4(2) . . ?
O1 Ag2 Ag1 64.6(2) . 1_655 ?
O1 Ag2 Ag1 117.37(19) 3_667 1_655 ?
O1 Ag2 Ag2 41.0(2) 3_667 3_667 ?
O1 Ag2 Ag2 47.7(2) . 3_667 ?
O1 Ag2 O1 88.7(3) . 3_667 ?
C1 N1 C2 105.3(8) . . ?
C1 N2 C3 105.2(7) . . ?
C1 N2 C4 126.1(7) . . ?
C3 N2 C4 128.6(7) . . ?
C4 N3 H3 121.4 . . ?
C8 N3 H3 121.4 . . ?
C8 N3 C4 117.3(7) . . ?
C9 N4 C8 128.4(7) . . ?
C9 N4 C11 108.3(7) . . ?
C11 N4 C8 123.3(7) . . ?
C9 N5 C10 107.6(7) . . ?
C9 N5 H5 125(7) . . ?
C10 N5 H5 127(7) . . ?
N1 C1 N2 112.6(8) . . ?
N1 C1 H1 123.7 . . ?
N2 C1 H1 123.7 . . ?
N1 C2 H2 125.4 . . ?
C3 C2 N1 109.1(8) . . ?
C3 C2 H2 125.4 . . ?
N2 C3 H3A 126.1 . . ?
C2 C3 N2 107.8(8) . . ?
C2 C3 H3A 126.1 . . ?
N3 C4 N2 114.1(7) . . ?
N3 C4 C5 123.8(8) . . ?
C5 C4 N2 122.1(8) . . ?
C4 C5 H5A 122.1 . . ?
C6 C5 C4 115.8(9) . . ?
C6 C5 H5A 122.1 . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 122.0(8) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 H7 122.3 . . ?
C6 C7 C8 115.5(8) . . ?
C8 C7 H7 122.3 . . ?
N3 C8 N4 114.4(7) . . ?
N3 C8 C7 125.5(7) . . ?
C7 C8 N4 120.1(7) . . ?
N4 C9 H9 125.2 . . ?
N5 C9 N4 109.7(8) . . ?
N5 C9 H9 125.2 . . ?
N5 C10 H10 125.3 . . ?
C11 C10 N5 109.4(8) . . ?
C11 C10 H10 125.3 . . ?
N4 C11 H11 127.5 . . ?
C10 C11 N4 105.1(8) . . ?
C10 C11 H11 127.5 . . ?
Ag1 C12 Ag1 90.6(5) 1_655 3_667 ?
Ag1 C12 H12 108.2 1_655 . ?
Ag1 C12 H12 108.2 3_667 . ?
O1 C12 Ag1 123.4(7) . 3_667 ?
O1 C12 Ag1 116.7(7) . 1_655 ?
O1 C12 H12 108.2 . . ?
Ag2 O1 Ag2 91.3(3) . 3_667 ?
C12 O1 Ag2 114.8(7) . . ?
C12 O1 Ag2 114.9(6) . 3_667 ?

_olex2_submission_special_instructions 'No special instructions were received'
