# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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 2033656'
loop_
_audit_author_name
_audit_author_address
'Jie Pan'
;Qingdao University
China
;
_audit_update_record             
;
2020-09-24 deposited with the CCDC.	2021-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H17 Ag I2 N4 O'
_chemical_formula_weight         534.92

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/m

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

_cell_length_a                   21.079(2)
_cell_length_b                   6.9804(6)
_cell_length_c                   9.4823(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.721(11)
_cell_angle_gamma                90.00
_cell_volume                     1370.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    955
_cell_measurement_theta_min      3.0500
_cell_measurement_theta_max      25.9250

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             992
_exptl_absorpt_coefficient_mu    5.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.57673
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_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  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2500
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.65
_diffrn_reflns_theta_max         25.01
_reflns_number_total             1318
_reflns_number_gt                1124
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_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)+(0.0301P)²+10.8350P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1318
_refine_ls_number_parameters     78
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0808
_refine_ls_wR_factor_gt          0.0771
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.032
_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 1.0000 0.23492(12) 0.5000 0.0553(2) Uani 1 2 d SU . .
I1 I 0.92092(3) 0.5000 0.62209(7) 0.0465(2) Uani 1 2 d SU . .
I2 I 1.08227(3) 0.0000 0.70194(7) 0.0451(2) Uani 1 2 d SU . .
C1 C 0.8218(3) 0.8244(8) 0.8777(6) 0.0343(13) Uani 1 1 d U . .
H1A H 0.8394 0.7092 0.8425 0.041 Uiso 1 1 calc R . .
H1B H 0.8329 0.8239 0.9816 0.041 Uiso 1 1 calc R . .
C2 C 0.8311(4) 1.0000 0.6563(9) 0.036(2) Uani 1 2 d SU . .
H2A H 0.8485 1.1125 0.6170 0.044 Uiso 0.50 1 calc PR . .
H2B H 0.8485 0.8875 0.6170 0.044 Uiso 0.50 1 calc PR . .
C3 C 0.7359(3) 0.8293(9) 0.6755(6) 0.0416(15) Uani 1 1 d U . .
H3A H 0.7528 0.7153 0.6371 0.050 Uiso 1 1 calc R . .
H3B H 0.6892 0.8280 0.6463 0.050 Uiso 1 1 calc R . .
C4 C 0.7274(4) 1.0000 0.8901(10) 0.041(2) Uani 1 2 d SU . .
H4A H 0.7391 1.0000 0.9940 0.049 Uiso 1 2 calc SR . .
H4B H 0.6807 1.0000 0.8645 0.049 Uiso 1 2 calc SR . .
C5 C 0.9221(4) 1.0000 0.8629(12) 0.051(3) Uani 1 2 d SU . .
H5A H 0.9335 1.0000 0.9657 0.076 Uiso 1 2 calc SR . .
H5B H 0.9395 1.1123 0.8256 0.076 Uiso 0.50 1 calc PR . .
H5C H 0.9395 0.8877 0.8256 0.076 Uiso 0.50 1 calc PR . .
N1 N 0.7620(3) 1.0000 0.6161(7) 0.0344(16) Uani 1 2 d SU . .
N2 N 0.8512(3) 1.0000 0.8192(7) 0.0333(16) Uani 1 2 d SU . .
N3 N 0.7528(2) 0.8258(7) 0.8334(5) 0.0349(11) Uani 1 1 d U . .
O1W O 0.9442(8) 0.5000 1.0555(17) 0.173(6) Uiso 1 2 d S . .

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 0.0521(5) 0.0509(5) 0.0644(5) 0.000 0.0148(4) 0.000
I1 0.0480(4) 0.0340(3) 0.0620(4) 0.000 0.0216(3) 0.000
I2 0.0411(3) 0.0488(4) 0.0440(4) 0.000 0.0037(3) 0.000
C1 0.038(3) 0.031(3) 0.034(3) 0.004(3) 0.007(2) 0.004(3)
C2 0.044(5) 0.032(4) 0.037(5) 0.000 0.017(4) 0.000
C3 0.050(4) 0.040(4) 0.034(3) 0.000(3) 0.007(3) -0.008(3)
C4 0.042(5) 0.046(5) 0.037(5) 0.000 0.016(4) 0.000
C5 0.033(5) 0.056(6) 0.063(7) 0.000 0.005(4) 0.000
N1 0.037(4) 0.034(4) 0.031(4) 0.000 0.004(3) 0.000
N2 0.032(4) 0.037(4) 0.031(4) 0.000 0.006(3) 0.000
N3 0.042(3) 0.032(3) 0.032(3) 0.003(2) 0.012(2) -0.005(2)

_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 I2 2.8509(7) 5_756 ?
Ag1 I2 2.8509(7) . ?
Ag1 I1 2.8741(7) 5_766 ?
Ag1 I1 2.8741(7) . ?
Ag1 Ag1 3.2796(17) 5_756 ?
I1 Ag1 2.8741(8) 5_766 ?
I2 Ag1 2.8509(7) 5_756 ?
C1 N3 1.437(7) . ?
C1 N2 1.523(7) . ?
C2 N1 1.434(11) . ?
C2 N2 1.524(11) . ?
C3 N1 1.469(7) . ?
C3 N3 1.474(7) . ?
C4 N3 1.470(7) . ?
C4 N3 1.470(7) 6_575 ?
C5 N2 1.476(11) . ?
N1 C3 1.469(7) 6_575 ?
N2 C1 1.523(7) 6_575 ?

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
I2 Ag1 I2 109.77(3) 5_756 . ?
I2 Ag1 I1 115.193(19) 5_756 5_766 ?
I2 Ag1 I1 108.359(18) . 5_766 ?
I2 Ag1 I1 108.359(18) 5_756 . ?
I2 Ag1 I1 115.193(19) . . ?
I1 Ag1 I1 99.85(3) 5_766 . ?
I2 Ag1 Ag1 54.887(16) 5_756 5_756 ?
I2 Ag1 Ag1 54.887(16) . 5_756 ?
I1 Ag1 Ag1 130.077(15) 5_766 5_756 ?
I1 Ag1 Ag1 130.077(15) . 5_756 ?
Ag1 I1 Ag1 80.15(3) 5_766 . ?
Ag1 I2 Ag1 70.23(3) 5_756 . ?
N3 C1 N2 110.2(5) . . ?
N1 C2 N2 110.3(6) . . ?
N1 C3 N3 111.4(5) . . ?
N3 C4 N3 111.6(6) . 6_575 ?
C2 N1 C3 109.5(4) . . ?
C2 N1 C3 109.5(4) . 6_575 ?
C3 N1 C3 108.5(7) . 6_575 ?
C5 N2 C1 110.9(4) . 6_575 ?
C5 N2 C1 110.9(4) . . ?
C1 N2 C1 107.2(6) 6_575 . ?
C5 N2 C2 111.1(7) . . ?
C1 N2 C2 108.3(4) 6_575 . ?
C1 N2 C2 108.3(4) . . ?
C1 N3 C4 108.4(5) . . ?
C1 N3 C3 109.8(5) . . ?
C4 N3 C3 108.8(5) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.255
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.136
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2033657'
loop_
_audit_author_name
_audit_author_address
'Jie Pan'
;Qingdao University
China
;
_audit_update_record             
;
2020-09-24 deposited with the CCDC.	2021-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H15 Ag2 I3 N4'
_chemical_formula_weight         751.67

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/m

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

_cell_length_a                   9.7304(16)
_cell_length_b                   7.1624(8)
_cell_length_c                   11.7858(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.815(18)
_cell_angle_gamma                90.00
_cell_volume                     762.57(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1018
_cell_measurement_theta_min      3.3530
_cell_measurement_theta_max      26.6960

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             676
_exptl_absorpt_coefficient_mu    8.623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64802
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_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  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2697
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.40
_diffrn_reflns_theta_max         25.19
_reflns_number_total             1501
_reflns_number_gt                1240
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_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)+(0.0508P)²+1.7615P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0149(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1501
_refine_ls_number_parameters     95
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.1013
_refine_ls_wR_factor_gt          0.0937
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.007
_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 0.63941(8) 1.00998(12) 0.47748(7) 0.0623(3) Uani 0.90 1 d PU . .
Ag1A Ag 0.4513(6) 1.1337(8) 0.3958(5) 0.0391(12) Uani 0.10 1 d PU . .
I1 I 0.39834(8) 0.7500 0.33023(7) 0.0429(3) Uani 1 2 d SU . .
I2 I 0.68509(8) 1.2500 0.31133(7) 0.0453(3) Uani 1 2 d SU . .
I3 I 0.84262(9) 0.7500 0.61011(6) 0.0495(3) Uani 1 2 d SU . .
C1 C 0.9113(7) 0.9233(9) 0.1379(6) 0.0376(16) Uani 1 1 d U . .
H1A H 0.8834 1.0341 0.1715 0.045 Uiso 1 1 calc R . .
H1B H 1.0173 0.9275 0.1576 0.045 Uiso 1 1 calc R . .
C2 C 0.7040(11) 0.7500 0.1606(10) 0.039(2) Uani 1 2 d SU . .
H2A H 0.6747 0.6402 0.1943 0.047 Uiso 0.50 1 calc PR . .
H2B H 0.6747 0.8598 0.1943 0.047 Uiso 0.50 1 calc PR . .
C3 C 0.6765(8) 0.9186(11) -0.0199(7) 0.0473(18) Uani 1 1 d U . .
H3A H 0.6242 0.9227 -0.1078 0.057 Uiso 1 1 calc R . .
H3B H 0.6492 1.0286 0.0149 0.057 Uiso 1 1 calc R . .
C4 C 0.8777(12) 0.7500 -0.0420(10) 0.047(3) Uani 1 2 d SU . .
H4A H 0.9839 0.7500 -0.0219 0.056 Uiso 1 2 calc SR . .
H4B H 0.8295 0.7500 -0.1304 0.056 Uiso 1 2 calc SR . .
C5 C 0.9498(14) 0.7500 0.3280(10) 0.056(3) Uani 1 2 d SU . .
H5A H 1.0548 0.7500 0.3477 0.084 Uiso 1 2 calc SR . .
H5B H 0.9225 0.6406 0.3618 0.084 Uiso 0.50 1 calc PR . .
H5C H 0.9225 0.8594 0.3618 0.084 Uiso 0.50 1 calc PR . .
N1 N 0.8724(9) 0.7500 0.1943(7) 0.0340(18) Uani 1 2 d SU . .
N2 N 0.6325(9) 0.7500 0.0295(8) 0.040(2) Uani 1 2 d SU . .
N3 N 0.8354(6) 0.9206(9) 0.0079(5) 0.0392(14) Uani 1 1 d U . .

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 0.0654(5) 0.0563(5) 0.0696(6) 0.0138(4) 0.0302(4) 0.0070(4)
Ag1A 0.032(3) 0.044(3) 0.044(3) 0.005(2) 0.018(2) -0.004(2)
I1 0.0473(4) 0.0371(4) 0.0449(4) 0.000 0.0177(3) 0.000
I2 0.0606(5) 0.0323(4) 0.0471(4) 0.000 0.0246(4) 0.000
I3 0.0621(5) 0.0402(4) 0.0352(4) 0.000 0.0051(3) 0.000
C1 0.036(4) 0.030(4) 0.048(4) 0.002(3) 0.017(3) -0.004(3)
C2 0.040(5) 0.038(5) 0.050(6) 0.000 0.027(5) 0.000
C3 0.048(4) 0.041(4) 0.045(4) 0.013(3) 0.008(3) 0.004(4)
C4 0.050(6) 0.060(7) 0.036(5) 0.000 0.023(5) 0.000
C5 0.072(8) 0.056(7) 0.033(6) 0.000 0.011(6) 0.000
N1 0.038(4) 0.031(4) 0.037(4) 0.000 0.019(4) 0.000
N2 0.035(5) 0.033(4) 0.049(5) 0.000 0.011(4) 0.000
N3 0.044(3) 0.040(3) 0.035(3) 0.009(3) 0.017(3) 0.000(3)

_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 Ag1A 1.937(5) . ?
Ag1 Ag1A 2.247(5) 3_676 ?
Ag1 I3 2.7429(10) . ?
Ag1 I2 2.7630(10) . ?
Ag1 Ag1 2.9553(15) 3_676 ?
Ag1 I1 2.9741(11) 3_676 ?
Ag1 I1 2.9927(11) . ?
Ag1 Ag1A 3.079(5) 4_585 ?
Ag1 Ag1A 3.354(6) 2_646 ?
Ag1A Ag1A 1.666(11) 4_585 ?
Ag1A Ag1 2.247(5) 3_676 ?
Ag1A I1 2.849(6) . ?
Ag1A I2 2.923(5) . ?
Ag1A I3 2.955(5) 3_676 ?
Ag1A Ag1A 2.978(11) 3_676 ?
Ag1A Ag1 3.079(5) 4_585 ?
Ag1A I1 3.122(6) 3_676 ?
Ag1A Ag1 3.354(6) 2_656 ?
I1 Ag1A 2.849(6) 4_575 ?
I1 Ag1 2.9741(11) 3_676 ?
I1 Ag1 2.9741(11) 2_646 ?
I1 Ag1 2.9927(11) 4_575 ?
I1 Ag1A 3.122(6) 3_676 ?
I1 Ag1A 3.122(6) 2_646 ?
I2 Ag1 2.7630(10) 4_585 ?
I2 Ag1A 2.923(5) 4_585 ?
I3 Ag1 2.7429(10) 4_575 ?
I3 Ag1A 2.955(5) 2_646 ?
I3 Ag1A 2.955(5) 3_676 ?
C1 N3 1.433(9) . ?
C1 N1 1.521(8) . ?
C2 N2 1.439(14) . ?
C2 N1 1.536(12) . ?
C3 N3 1.456(9) . ?
C3 N2 1.472(9) . ?
C4 N3 1.480(8) . ?
C4 N3 1.480(8) 4_575 ?
C5 N1 1.473(13) . ?
N1 C1 1.521(8) 4_575 ?
N2 C3 1.472(9) 4_575 ?

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
Ag1A Ag1 Ag1A 90.4(2) . 3_676 ?
Ag1A Ag1 I3 160.33(16) . . ?
Ag1A Ag1 I3 71.84(14) 3_676 . ?
Ag1A Ag1 I2 74.60(15) . . ?
Ag1A Ag1 I2 164.25(14) 3_676 . ?
I3 Ag1 I2 123.68(3) . . ?
Ag1A Ag1 Ag1 49.48(15) . 3_676 ?
Ag1A Ag1 Ag1 40.96(14) 3_676 3_676 ?
I3 Ag1 Ag1 112.35(4) . 3_676 ?
I2 Ag1 Ag1 123.89(4) . 3_676 ?
Ag1A Ag1 I1 75.68(17) . 3_676 ?
Ag1A Ag1 I1 64.40(15) 3_676 3_676 ?
I3 Ag1 I1 103.01(3) . 3_676 ?
I2 Ag1 I1 106.16(3) . 3_676 ?
Ag1 Ag1 I1 60.62(3) 3_676 3_676 ?
Ag1A Ag1 I1 66.68(17) . . ?
Ag1A Ag1 I1 71.55(14) 3_676 . ?
I3 Ag1 I1 98.73(3) . . ?
I2 Ag1 I1 105.90(3) . . ?
Ag1 Ag1 I1 60.00(3) 3_676 . ?
I1 Ag1 I1 120.62(3) 3_676 . ?
Ag1A Ag1 Ag1A 28.8(2) . 4_585 ?
Ag1A Ag1 Ag1A 104.64(11) 3_676 4_585 ?
I3 Ag1 Ag1A 163.69(11) . 4_585 ?
I2 Ag1 Ag1A 59.75(10) . 4_585 ?
Ag1 Ag1 Ag1A 67.51(10) 3_676 4_585 ?
I1 Ag1 Ag1A 62.08(10) 3_676 4_585 ?
I1 Ag1 Ag1A 95.03(10) . 4_585 ?
Ag1A Ag1 Ag1A 103.44(13) . 2_646 ?
Ag1A Ag1 Ag1A 26.20(18) 3_676 2_646 ?
I3 Ag1 Ag1A 56.91(9) . 2_646 ?
I2 Ag1 Ag1A 162.49(10) . 2_646 ?
Ag1 Ag1 Ag1A 58.01(9) 3_676 2_646 ?
I1 Ag1 Ag1A 89.87(9) 3_676 2_646 ?
I1 Ag1 Ag1A 58.60(10) . 2_646 ?
Ag1A Ag1 Ag1A 125.51(10) 4_585 2_646 ?
Ag1A Ag1A Ag1 117.22(16) 4_585 . ?
Ag1A Ag1A Ag1 117.26(14) 4_585 3_676 ?
Ag1 Ag1A Ag1 89.6(2) . 3_676 ?
Ag1A Ag1A I1 164.68(11) 4_585 . ?
Ag1 Ag1A I1 74.68(18) . . ?
Ag1 Ag1A I1 70.27(15) 3_676 . ?
Ag1A Ag1A I2 73.44(11) 4_585 . ?
Ag1 Ag1A I2 65.69(14) . . ?
Ag1 Ag1A I2 154.8(2) 3_676 . ?
I1 Ag1A I2 105.52(17) . . ?
Ag1A Ag1A I3 73.62(11) 4_585 3_676 ?
Ag1 Ag1A I3 150.3(2) . 3_676 ?
Ag1 Ag1A I3 61.90(12) 3_676 3_676 ?
I1 Ag1A I3 100.93(15) . 3_676 ?
I2 Ag1A I3 141.3(2) . 3_676 ?
Ag1A Ag1A Ag1A 130.0(2) 4_585 3_676 ?
Ag1 Ag1A Ag1A 48.98(16) . 3_676 ?
Ag1 Ag1A Ag1A 40.58(13) 3_676 3_676 ?
I1 Ag1A Ag1A 64.8(2) . 3_676 ?
I2 Ag1A Ag1A 114.5(3) . 3_676 ?
I3 Ag1A Ag1A 102.1(2) 3_676 3_676 ?
Ag1A Ag1A Ag1 34.02(10) 4_585 4_585 ?
Ag1 Ag1A Ag1 83.20(18) . 4_585 ?
Ag1 Ag1A Ag1 120.4(2) 3_676 4_585 ?
I1 Ag1A Ag1 155.61(19) . 4_585 ?
I2 Ag1A Ag1 54.74(9) . 4_585 ?
I3 Ag1A Ag1 103.38(17) 3_676 4_585 ?
Ag1A Ag1A Ag1 107.8(3) 3_676 4_585 ?
Ag1A Ag1A I1 74.53(10) 4_585 3_676 ?
Ag1 Ag1A I1 67.36(16) . 3_676 ?
Ag1 Ag1A I1 65.40(14) 3_676 3_676 ?
I1 Ag1A I1 120.39(18) . 3_676 ?
I2 Ag1A I1 98.70(15) . 3_676 ?
I3 Ag1A I1 91.53(15) 3_676 3_676 ?
Ag1A Ag1A I1 55.63(18) 3_676 3_676 ?
Ag1 Ag1A I1 57.31(10) 4_585 3_676 ?
Ag1A Ag1A Ag1 36.54(9) 4_585 2_656 ?
Ag1 Ag1A Ag1 120.2(2) . 2_656 ?
Ag1 Ag1A Ag1 80.72(15) 3_676 2_656 ?
I1 Ag1A Ag1 147.64(17) . 2_656 ?
I2 Ag1A Ag1 106.83(16) . 2_656 ?
I3 Ag1A Ag1 51.06(9) 3_676 2_656 ?
Ag1A Ag1A Ag1 101.8(2) 3_676 2_656 ?
Ag1 Ag1A Ag1 54.49(10) 4_585 2_656 ?
I1 Ag1A Ag1 54.90(9) 3_676 2_656 ?
Ag1A I1 Ag1A 149.4(2) . 4_575 ?
Ag1A I1 Ag1 45.32(10) . 3_676 ?
Ag1A I1 Ag1 114.32(11) 4_575 3_676 ?
Ag1A I1 Ag1 114.32(11) . 2_646 ?
Ag1A I1 Ag1 45.32(10) 4_575 2_646 ?
Ag1 I1 Ag1 70.62(4) 3_676 2_646 ?
Ag1A I1 Ag1 38.63(11) . . ?
Ag1A I1 Ag1 114.77(11) 4_575 . ?
Ag1 I1 Ag1 59.38(3) 3_676 . ?
Ag1 I1 Ag1 102.12(3) 2_646 . ?
Ag1A I1 Ag1 114.77(11) . 4_575 ?
Ag1A I1 Ag1 38.63(11) 4_575 4_575 ?
Ag1 I1 Ag1 102.12(3) 3_676 4_575 ?
Ag1 I1 Ag1 59.38(3) 2_646 4_575 ?
Ag1 I1 Ag1 76.96(4) . 4_575 ?
Ag1A I1 Ag1A 59.61(18) . 3_676 ?
Ag1A I1 Ag1A 90.50(11) 4_575 3_676 ?
Ag1 I1 Ag1A 36.95(10) 3_676 3_676 ?
Ag1 I1 Ag1A 60.61(10) 2_646 3_676 ?
Ag1 I1 Ag1A 43.05(9) . 3_676 ?
Ag1 I1 Ag1A 66.50(10) 4_575 3_676 ?
Ag1A I1 Ag1A 90.50(11) . 2_646 ?
Ag1A I1 Ag1A 59.61(18) 4_575 2_646 ?
Ag1 I1 Ag1A 60.61(10) 3_676 2_646 ?
Ag1 I1 Ag1A 36.95(10) 2_646 2_646 ?
Ag1 I1 Ag1A 66.50(10) . 2_646 ?
Ag1 I1 Ag1A 43.05(9) 4_575 2_646 ?
Ag1A I1 Ag1A 30.9(2) 3_676 2_646 ?
Ag1 I2 Ag1 76.95(4) 4_585 . ?
Ag1 I2 Ag1A 65.50(11) 4_585 . ?
Ag1 I2 Ag1A 39.71(11) . . ?
Ag1 I2 Ag1A 39.71(11) 4_585 4_585 ?
Ag1 I2 Ag1A 65.50(11) . 4_585 ?
Ag1A I2 Ag1A 33.1(2) . 4_585 ?
Ag1 I3 Ag1 85.51(4) 4_575 . ?
Ag1 I3 Ag1A 46.27(11) 4_575 2_646 ?
Ag1 I3 Ag1A 72.03(11) . 2_646 ?
Ag1 I3 Ag1A 72.03(11) 4_575 3_676 ?
Ag1 I3 Ag1A 46.27(11) . 3_676 ?
Ag1A I3 Ag1A 32.8(2) 2_646 3_676 ?
N3 C1 N1 110.1(6) . . ?
N2 C2 N1 108.7(7) . . ?
N3 C3 N2 111.1(6) . . ?
N3 C4 N3 111.4(7) . 4_575 ?
C5 N1 C1 110.9(5) . 4_575 ?
C5 N1 C1 110.9(5) . . ?
C1 N1 C1 109.4(7) 4_575 . ?
C5 N1 C2 110.4(8) . . ?
C1 N1 C2 107.6(5) 4_575 . ?
C1 N1 C2 107.6(5) . . ?
C2 N2 C3 109.2(5) . 4_575 ?
C2 N2 C3 109.2(5) . . ?
C3 N2 C3 110.2(9) 4_575 . ?
C1 N3 C3 108.9(6) . . ?
C1 N3 C4 109.1(6) . . ?
C3 N3 C4 109.4(7) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.19
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.908
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.164
####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2033658'
loop_
_audit_author_name
_audit_author_address
'Jie Pan'
;Qingdao University
China
;
_audit_update_record             
;
2020-09-24 deposited with the CCDC.	2021-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H15 Ag2 Br3 N4 O0'
_chemical_formula_weight         610.70

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'
Br Br -0.2901 2.4595 '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)/m

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

_cell_length_a                   9.6337(15)
_cell_length_b                   6.8617(7)
_cell_length_c                   11.3159(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.127(17)
_cell_angle_gamma                90.00
_cell_volume                     687.91(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1129
_cell_measurement_theta_min      3.5370
_cell_measurement_theta_max      28.0250

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.948
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             568
_exptl_absorpt_coefficient_mu    11.539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.25838
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_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  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2562
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.56
_diffrn_reflns_theta_max         25.20
_reflns_number_total             1348
_reflns_number_gt                1115
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_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)+(0.1800P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1348
_refine_ls_number_parameters     85
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.2294
_refine_ls_wR_factor_gt          0.2069
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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 0.13713(10) -0.00910(14) 0.47109(9) 0.0630(5) Uani 1 1 d . . .
Br1 Br 0.33236(18) 0.2500 0.60940(13) 0.0533(6) Uani 1 2 d S . .
Br2 Br 0.19114(16) -0.2500 0.31546(13) 0.0429(5) Uani 1 2 d S . .
Br3 Br -0.10293(16) 0.2500 0.33700(13) 0.0442(5) Uani 1 2 d S . .
C1 C 0.7986(14) -0.2500 0.8374(12) 0.035(3) Uani 1 2 d S . .
H1A H 0.8284 -0.3644 0.8027 0.042 Uiso 0.50 1 calc PR . .
H1B H 0.8284 -0.1356 0.8027 0.042 Uiso 0.50 1 calc PR . .
C2 C 0.8299(10) -0.4237(15) 1.0246(9) 0.042(2) Uani 1 1 d . . .
H2A H 0.8837 -0.4277 1.1173 0.051 Uiso 1 1 calc R . .
H2B H 0.8577 -0.5386 0.9890 0.051 Uiso 1 1 calc R . .
C3 C 0.5877(9) -0.0706(13) 0.8576(8) 0.0349(19) Uani 1 1 d . . .
H3A H 0.6140 0.0466 0.8232 0.042 Uiso 1 1 calc R . .
H3B H 0.4799 -0.0684 0.8364 0.042 Uiso 1 1 calc R . .
C4 C 0.6276(15) -0.2500 1.0444(13) 0.037(3) Uani 1 2 d S . .
H4A H 0.5202 -0.2500 1.0251 0.045 Uiso 1 2 calc SR . .
H4B H 0.6806 -0.2500 1.1372 0.045 Uiso 1 2 calc SR . .
C5 C 0.5475(16) -0.2500 0.6549(12) 0.047(3) Uani 1 2 d S . .
H5A H 0.5755 -0.3638 0.6201 0.071 Uiso 0.50 1 calc PR . .
H5B H 0.5745 -0.1353 0.6202 0.071 Uiso 0.50 1 calc PR . .
H5C H 0.4405 -0.2509 0.6327 0.071 Uiso 1 2 calc SR . .
N1 N 0.6275(12) -0.2500 0.7964(10) 0.033(2) Uani 1 2 d S . .
N2 N 0.8742(10) -0.2500 0.9743(11) 0.034(2) Uani 1 2 d S . .
N3 N 0.6660(7) -0.0736(12) 0.9926(7) 0.0346(17) Uani 1 1 d . . .

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 0.0754(8) 0.0494(8) 0.0687(8) -0.0113(4) 0.0330(6) -0.0025(4)
Br1 0.0725(11) 0.0408(9) 0.0339(8) 0.000 0.0071(7) 0.000
Br2 0.0629(10) 0.0308(8) 0.0396(8) 0.000 0.0251(7) 0.000
Br3 0.0537(9) 0.0367(9) 0.0422(9) 0.000 0.0189(7) 0.000
C1 0.042(6) 0.029(6) 0.039(7) 0.000 0.022(6) 0.000
C2 0.046(5) 0.029(5) 0.042(5) 0.010(4) 0.006(4) 0.010(4)
C3 0.038(4) 0.024(4) 0.044(5) 0.002(4) 0.018(4) 0.008(4)
C4 0.047(7) 0.036(7) 0.037(7) 0.000 0.024(6) 0.000
C5 0.067(9) 0.049(9) 0.024(6) 0.000 0.016(6) 0.000
N1 0.043(5) 0.027(5) 0.034(6) 0.000 0.020(5) 0.000
N2 0.027(4) 0.030(6) 0.046(6) 0.000 0.015(4) 0.000
N3 0.033(3) 0.030(4) 0.042(4) -0.009(3) 0.017(3) 0.000(3)

_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 Br2 2.6124(13) . ?
Ag1 Br1 2.6145(15) . ?
Ag1 Br3 2.8381(16) . ?
Ag1 Br3 2.8494(16) 3_556 ?
Ag1 Ag1 2.9634(19) 3_556 ?
Ag1 Ag1 3.306(2) 4 ?
Br1 Ag1 2.6145(15) 4_565 ?
Br2 Ag1 2.6124(13) 4 ?
Br3 Ag1 2.8381(16) 4_565 ?
Br3 Ag1 2.8494(16) 2_556 ?
Br3 Ag1 2.8494(16) 3_556 ?
C1 N2 1.430(16) . ?
C1 N1 1.527(15) . ?
C2 N2 1.455(11) . ?
C2 N3 1.475(11) 4 ?
C3 N3 1.413(10) . ?
C3 N1 1.533(10) . ?
C4 N3 1.455(10) . ?
C4 N3 1.455(10) 4 ?
C5 N1 1.479(15) . ?
N1 C3 1.533(10) 4 ?
N2 C2 1.455(11) 4 ?
N3 C2 1.475(11) 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
Br2 Ag1 Br1 123.15(6) . . ?
Br2 Ag1 Br3 111.85(5) . . ?
Br1 Ag1 Br3 97.91(4) . . ?
Br2 Ag1 Br3 105.07(4) . 3_556 ?
Br1 Ag1 Br3 102.10(5) . 3_556 ?
Br3 Ag1 Br3 117.20(4) . 3_556 ?
Br2 Ag1 Ag1 127.33(6) . 3_556 ?
Br1 Ag1 Ag1 109.47(6) . 3_556 ?
Br3 Ag1 Ag1 58.78(4) . 3_556 ?
Br3 Ag1 Ag1 58.41(4) 3_556 3_556 ?
Br2 Ag1 Ag1 50.75(3) . 4 ?
Br1 Ag1 Ag1 132.84(3) . 4 ?
Br3 Ag1 Ag1 128.79(3) . 4 ?
Br3 Ag1 Ag1 54.54(2) 3_556 4 ?
Ag1 Ag1 Ag1 92.41(4) 3_556 4 ?
Ag1 Br1 Ag1 85.69(6) . 4_565 ?
Ag1 Br2 Ag1 78.51(6) . 4 ?
Ag1 Br3 Ag1 77.57(5) 4_565 . ?
Ag1 Br3 Ag1 62.80(4) 4_565 2_556 ?
Ag1 Br3 Ag1 105.65(5) . 2_556 ?
Ag1 Br3 Ag1 105.65(5) 4_565 3_556 ?
Ag1 Br3 Ag1 62.80(4) . 3_556 ?
Ag1 Br3 Ag1 70.92(5) 2_556 3_556 ?
N2 C1 N1 111.0(9) . . ?
N2 C2 N3 111.4(7) . 4 ?
N3 C3 N1 110.8(7) . . ?
N3 C4 N3 112.6(10) . 4 ?
C5 N1 C1 111.7(10) . . ?
C5 N1 C3 111.9(6) . . ?
C1 N1 C3 107.1(6) . . ?
C5 N1 C3 111.9(6) . 4 ?
C1 N1 C3 107.1(6) . 4 ?
C3 N1 C3 106.8(9) . 4 ?
C1 N2 C2 108.7(6) . 4 ?
C1 N2 C2 108.7(6) . . ?
C2 N2 C2 110.0(11) 4 . ?
C3 N3 C4 109.6(8) . . ?
C3 N3 C2 109.4(7) . 4 ?
C4 N3 C2 107.9(8) . 4 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.20
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         3.061
_refine_diff_density_min         -1.431
_refine_diff_density_rms         0.233
