# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2068533'
loop_
_audit_author_name
_audit_author_address
'Olivera Klisuric'
;University of Novi Sad
Serbia
;
_audit_update_record             
;
2021-03-07 deposited with the CCDC.	2021-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C5 H8 Ag0.50 N2 S), N O3'
_chemical_formula_sum            'C10 H16 Ag N5 O3 S2'
_chemical_formula_weight         426.27

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'
S S 0.1246 0.1234 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           113
_space_group_name_H-M_alt        'P -4 21 m'
_space_group_name_Hall           'P -4 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.1512(5)
_cell_length_b                   13.1512(5)
_cell_length_c                   4.3773(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     757.07(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    535
_cell_measurement_theta_min      4.8980
_cell_measurement_theta_max      28.2490

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.870
_exptl_crystal_F_000             428
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.7242
_exptl_crystal_size_mid          0.1447
_exptl_crystal_size_min          0.1042
_exptl_absorpt_coefficient_mu    1.623
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_T_max  0.963
_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)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3280
_diffrn_reflns_number            1705
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         3.464
_diffrn_reflns_theta_max         29.026
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.796
_diffrn_reflns_point_group_measured_fraction_full 0.908
_reflns_number_total             837
_reflns_number_gt                730
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.458
_reflns_Friedel_fraction_max     0.622
_reflns_Friedel_fraction_full    0.774

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8'
_computing_structure_refinement  'Sheldrick, G. M. (2015). Acta Cryst. C71, 3-8'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0241P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'Sheldrick, G. M. (2015). Acta Cryst. C71, 3-8'
_refine_ls_extinction_coef       0.047(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 192 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.12(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         837
_refine_ls_number_parameters     77
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0580
_refine_ls_wR_factor_gt          0.0532
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.041
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.000000 0.500000 0.25710(17) 0.0377(3) Uani 1 4 d S T P . .
S1 S 0.38056(8) 0.88056(8) 1.0307(4) 0.0337(4) Uani 1 2 d S T P . .
N2 N 0.2228(2) 0.7228(2) 0.7954(14) 0.0363(13) Uani 1 2 d S T P . .
C3 C 0.4042(3) 0.7577(3) 0.8589(10) 0.0363(11) Uani 1 1 d . . . . .
H3A H 0.412082 0.765917 0.639947 0.044 Uiso 1 1 calc R U . . .
H3B H 0.467179 0.730166 0.939044 0.044 Uiso 1 1 calc R U . . .
C2 C 0.3190(3) 0.6836(3) 0.9205(11) 0.0368(12) Uani 1 1 d . . . . .
H2A H 0.334765 0.618573 0.827190 0.044 Uiso 1 1 calc R U . . .
H2B H 0.312183 0.673272 1.138928 0.044 Uiso 1 1 calc R U . . .
C1 C 0.1606(3) 0.6606(3) 0.6601(13) 0.0340(15) Uani 1 2 d S T P . .
N1 N 0.1065(3) 0.6065(3) 0.5345(14) 0.0526(15) Uani 1 2 d S T P . .
N3 N 0.500000 0.500000 0.500000 0.0494(18) Uani 1 4 d DS T P . .
O1 O 0.540(2) 0.423(2) 0.389(8) 0.065(8) Uani 0.25 1 d D U P A -1
O2 O 0.4054(8) 0.504(3) 0.514(7) 0.064(7) Uani 0.25 1 d D U P A -1
O3 O 0.552(2) 0.567(3) 0.620(10) 0.105(14) Uani 0.25 1 d D U P A -1


_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 N1 2.324(6) . ?
Ag1 N1 2.324(6) 2_565 ?
Ag1 S1 2.5537(15) 3_466 ?
Ag1 S1 2.5537(15) 4_656 ?
S1 C3 1.810(4) 8_455 ?
S1 C3 1.810(4) . ?
N2 C1 1.300(7) . ?
N2 C2 1.472(4) 8_455 ?
N2 C2 1.472(4) . ?
C3 C2 1.508(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C1 N1 1.146(7) . ?
N3 O3 1.234(10) . ?
N3 O3 1.234(10) 4_656 ?
N3 O1 1.242(10) 3_566 ?
N3 O1 1.242(10) . ?
N3 O1 1.242(10) 2_665 ?
N3 O2 1.247(10) . ?

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 Ag1 N1 117.0(3) . 2_565 ?
N1 Ag1 S1 104.94(7) . 3_466 ?
N1 Ag1 S1 104.93(7) 2_565 3_466 ?
N1 Ag1 S1 104.94(7) . 4_656 ?
N1 Ag1 S1 104.93(7) 2_565 4_656 ?
S1 Ag1 S1 120.88(7) 3_466 4_656 ?
C3 S1 C3 97.7(3) 8_455 . ?
C3 S1 Ag1 103.82(15) 8_455 3_566 ?
C3 S1 Ag1 103.82(15) . 3_566 ?
C1 N2 C2 119.3(2) . 8_455 ?
C1 N2 C2 119.3(2) . . ?
C2 N2 C2 117.7(5) 8_455 . ?
C2 C3 S1 112.0(3) . . ?
C2 C3 H3A 109.2 . . ?
S1 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
S1 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
N2 C2 C3 110.2(3) . . ?
N2 C2 H2A 109.6 . . ?
C3 C2 H2A 109.6 . . ?
N2 C2 H2B 109.6 . . ?
C3 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
N1 C1 N2 178.4(7) . . ?
C1 N1 Ag1 177.2(6) . . ?
O3 N3 O3 100.5(17) . 4_656 ?
O3 N3 O1 126.3(12) . 3_566 ?
O3 N3 O1 79.9(14) 4_656 3_566 ?
O3 N3 O1 120.6(9) . . ?
O3 N3 O1 126.3(12) 4_656 . ?
O1 N3 O1 98.8(14) 3_566 . ?
O3 N3 O1 79.9(14) . 2_665 ?
O3 N3 O1 22.3(10) 4_656 2_665 ?
O1 N3 O1 98.8(14) 3_566 2_665 ?
O1 N3 O1 134(4) . 2_665 ?
O3 N3 O2 120.3(9) . . ?
O3 N3 O2 44.6(15) 4_656 . ?
O1 N3 O2 35.4(14) 3_566 . ?
O1 N3 O2 118.6(8) . . ?
O1 N3 O2 63.9(15) 2_665 . ?

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
C3 S1 C3 C2 -54.9(4) 8_455 . . . ?
Ag1 S1 C3 C2 -161.3(3) 3_566 . . . ?
C1 N2 C2 C3 139.6(5) . . . . ?
C2 N2 C2 C3 -62.1(6) 8_455 . . . ?
S1 C3 C2 N2 60.0(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2A O1 0.97 2.58 3.29(3) 129.4 2_665 yes
C2 H2A O1 0.97 2.57 3.52(3) 165.4 3_566 yes
C2 H2A O2 0.97 2.24 3.17(2) 160.1 . yes
C2 H2A O3 0.97 2.50 3.29(4) 138.3 4_656 yes
C2 H2B O1 0.97 2.56 3.10(2) 114.8 2_666 yes
C2 H2B O3 0.97 2.49 3.05(2) 116.6 4_657 yes

_refine_diff_density_max         0.304
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.071





##################################################################
# The atomic connectivity calculated by NetBuilder, version 1.0. #
##################################################################

loop_
_topol_link.node_label_1
_topol_link.node_label_2
_topol_link.site_symmetry_symop_1
_topol_link.site_symmetry_translation_1_x
_topol_link.site_symmetry_translation_1_y
_topol_link.site_symmetry_translation_1_z
_topol_link.site_symmetry_symop_2
_topol_link.site_symmetry_translation_2_x
_topol_link.site_symmetry_translation_2_y
_topol_link.site_symmetry_translation_2_z
_topol_link.distance
_topol_link.type
H1A C1 1 0 0 0 1 0 0 0 0.970 V
H1B C1 1 0 0 0 1 0 0 0 0.970 V
H2A C2 1 0 0 0 1 0 0 0 0.970 V
H2B C2 1 0 0 0 1 0 0 -1 0.970 V
C1 C2 1 0 0 0 1 0 0 0 1.509 V
C1 S1 1 0 0 0 1 0 0 1 1.809 V
C2 N2 1 0 0 0 1 0 0 0 1.472 V
C3 N2 1 0 0 0 1 0 0 0 1.300 V
C3 N3 1 0 0 0 1 0 0 0 1.147 V
N3 Ag1 1 0 0 0 1 0 0 0 2.323 V
N5 O11 1 0 0 0 1 0 0 0 1.240 V
N5 O12 1 0 0 0 1 0 0 0 1.247 V
N5 O13 1 0 0 0 1 0 0 0 1.233 V
O11 O12 1 0 0 0 2 1 1 0 1.318 V
O11 O12 1 0 0 0 4 1 0 1 0.754 V
O11 O13 1 0 0 0 2 1 1 0 1.582 V
O11 O13 1 0 0 0 3 0 1 1 0.486 V
O12 O13 1 0 0 0 2 1 1 0 1.184 V
O12 O13 1 0 0 0 4 1 0 1 0.935 V
S1 Ag1 1 0 0 0 3 0 1 0 2.554 V
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2068534'
loop_
_audit_author_name
_audit_author_address
'Olivera Klisuric'
;University of Novi Sad
Serbia
;
_audit_update_record             
;
2021-03-07 deposited with the CCDC.	2021-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C5 H8 Ag0.50 N2 S), Cl O4'
_chemical_formula_sum            'C10 H16 Ag Cl N4 O4 S2'
_chemical_formula_weight         463.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           113
_space_group_name_H-M_alt        'P -4 21 m'
_space_group_name_Hall           'P -4 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.1198(3)
_cell_length_b                   13.1198(3)
_cell_length_c                   4.6860(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     806.60(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    673
_cell_measurement_theta_min      4.7670
_cell_measurement_theta_max      70.2660

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_F_000             464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.292
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.066
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 0 0.0348
1 1 0 0.0308
0 0 1 0.1576
-1 0 -3 0.1285
-4 5 0 0.0410
4 -5 0 0.0279
-6 -4 2 0.1155
5 0 2 0.1400
5 5 -2 0.1019
2 5 2 0.1389
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9990 -0.9991 -0.0004 -0.1270 0.0948 0.0493
0.9990 0.9991 0.0004 0.1270 -0.0948 -0.0493
-0.0131 -0.0001 0.9992 0.0807 -0.0525 0.3141
-0.9606 0.0008 -2.9980 -0.2562 0.2718 -0.9190
-4.0035 5.0009 -0.0017 0.5074 0.5536 -0.0365
4.0035 -5.0009 0.0017 -0.5074 -0.5536 0.0365
-6.0218 -3.9956 1.9960 -0.3751 0.5024 0.8720
4.9730 -0.0030 2.0005 0.2323 -0.6760 0.5116
5.0211 4.9959 -1.9964 0.4738 -0.3689 -0.8747
1.9694 4.9973 1.9992 0.7538 -0.2365 0.4518
_exptl_absorpt_coefficient_mu    14.182
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.160
_exptl_absorpt_correction_T_max  0.462
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.902
_oxdiff_exptl_absorpt_empirical_full_max 1.096
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3280
_diffrn_reflns_number            1213
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         4.767
_diffrn_reflns_theta_max         71.667
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_point_group_measured_fraction_full 0.873
_reflns_number_total             710
_reflns_number_gt                654
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.434
_reflns_Friedel_fraction_max     0.646
_reflns_Friedel_fraction_full    0.679

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    
'Sheldrick GM (2015) Acta Crystallogr A 71:3--8'
_computing_structure_refinement  'Sheldrick, G. M. (2015). Acta Cryst. C71, 3-8'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0322P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'Sheldrick, G. M. (2015). Acta Cryst. C71, 3-8'
_refine_ls_extinction_coef       0.0058(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.35(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         710
_refine_ls_number_parameters     60
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0666
_refine_ls_wR_factor_gt          0.0639
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 1.000000 0.500000 1.25471(19) 0.0438(3) Uani 1 4 d S T P . .
Cl1 Cl 0.500000 0.500000 0.000000 0.0312(4) Uani 1 4 d S T P . .
S1 S 0.62297(8) 0.12297(8) 0.5009(4) 0.0380(4) Uani 1 2 d S T P . .
O1 O 0.5503(3) 0.4265(3) 0.1750(9) 0.0593(11) Uani 1 1 d . . . . .
N2 N 0.7793(3) 0.2793(3) 0.7420(16) 0.0363(11) Uani 1 2 d S T P . .
C2 C 0.6844(3) 0.3191(3) 0.6176(13) 0.0402(11) Uani 1 1 d . . . . .
H2A H 0.693271 0.329437 0.414164 0.048 Uiso 1 1 calc R U . . .
H2B H 0.667901 0.384306 0.703693 0.048 Uiso 1 1 calc R U . . .
C1 C 0.8418(4) 0.3418(4) 0.8672(17) 0.0410(15) Uani 1 2 d S T P . .
C3 C 0.5984(3) 0.2444(3) 0.6695(12) 0.0426(12) Uani 1 1 d . . . . .
H3A H 0.535366 0.272553 0.595138 0.051 Uiso 1 1 calc R U . . .
H3B H 0.589940 0.234355 0.873251 0.051 Uiso 1 1 calc R U . . .
N1 N 0.8958(4) 0.3958(4) 0.982(2) 0.072(2) Uani 1 2 d S T P . .


_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 N1 2.317(7) . ?
Ag1 N1 2.318(7) 2_765 ?
Ag1 S1 2.5528(16) 3_667 ?
Ag1 S1 2.5528(16) 4_657 ?
Cl1 O1 1.428(4) . ?
Cl1 O1 1.428(4) 3_565 ?
Cl1 O1 1.428(4) 2_665 ?
Cl1 O1 1.428(4) 4_655 ?
S1 C3 1.807(4) 8_545 ?
S1 C3 1.807(4) . ?
N2 C1 1.299(9) . ?
N2 C2 1.470(5) . ?
N2 C2 1.471(5) 8_545 ?
C2 C3 1.515(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C1 N1 1.138(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?

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 Ag1 N1 113.2(5) . 2_765 ?
N1 Ag1 S1 104.30(11) . 3_667 ?
N1 Ag1 S1 104.30(11) 2_765 3_667 ?
N1 Ag1 S1 104.30(11) . 4_657 ?
N1 Ag1 S1 104.30(11) 2_765 4_657 ?
S1 Ag1 S1 126.70(9) 3_667 4_657 ?
O1 Cl1 O1 109.25(17) . 3_565 ?
O1 Cl1 O1 109.9(3) . 2_665 ?
O1 Cl1 O1 109.25(17) 3_565 2_665 ?
O1 Cl1 O1 109.25(17) . 4_655 ?
O1 Cl1 O1 109.9(3) 3_565 4_655 ?
O1 Cl1 O1 109.25(17) 2_665 4_655 ?
C3 S1 C3 97.1(3) 8_545 . ?
C3 S1 Ag1 104.37(17) 8_545 3_567 ?
C3 S1 Ag1 104.36(17) . 3_567 ?
C1 N2 C2 119.3(3) . . ?
C1 N2 C2 119.3(3) . 8_545 ?
C2 N2 C2 116.4(6) . 8_545 ?
N2 C2 C3 109.7(4) . . ?
N2 C2 H2A 109.7 . . ?
C3 C2 H2A 109.7 . . ?
N2 C2 H2B 109.7 . . ?
C3 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N1 C1 N2 178.5(10) . . ?
C2 C3 S1 111.5(3) . . ?
C2 C3 H3A 109.3 . . ?
S1 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
S1 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C1 N1 Ag1 174.9(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N2 C2 C3 -141.3(7) . . . . ?
C2 N2 C2 C3 64.0(8) 8_545 . . . ?
N2 C2 C3 S1 -61.7(6) . . . . ?
C3 S1 C3 C2 56.0(5) 8_545 . . . ?
Ag1 S1 C3 C2 162.8(4) 3_567 . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2A O1 0.97 2.53 3.063(6) 114.6 . yes
C2 H2B O1 0.97 2.57 3.502(7) 161.3 4_656 yes

_refine_diff_density_max         0.321
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.064





##################################################################
# The atomic connectivity calculated by NetBuilder, version 1.0. #
##################################################################

loop_
_topol_link.node_label_1
_topol_link.node_label_2
_topol_link.site_symmetry_symop_1
_topol_link.site_symmetry_translation_1_x
_topol_link.site_symmetry_translation_1_y
_topol_link.site_symmetry_translation_1_z
_topol_link.site_symmetry_symop_2
_topol_link.site_symmetry_translation_2_x
_topol_link.site_symmetry_translation_2_y
_topol_link.site_symmetry_translation_2_z
_topol_link.distance
_topol_link.type
H2A C2 1 0 0 0 1 0 0 0 0.970 V
H2B C2 1 0 0 0 1 0 0 0 0.970 V
H3A C3 1 0 0 0 1 0 0 0 0.970 V
H3B C3 1 0 0 0 1 0 0 0 0.970 V
C2 C3 1 0 0 0 1 0 0 0 1.514 V
C2 N2 1 0 0 0 1 0 0 0 1.471 V
C1 N2 1 0 0 0 1 0 0 0 1.300 V
C1 N1 1 0 0 0 1 0 0 0 1.137 V
C3 S1 1 0 0 0 1 0 0 0 1.807 V
N1 Ag1 1 0 0 0 1 1 0 1 2.318 V
O1 Cl1 1 0 0 0 1 0 0 0 1.428 V
S1 Ag1 1 0 0 0 3 0 0 1 2.553 V
####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2068536'
loop_
_audit_author_name
_audit_author_address
'Olivera Klisuric'
;University of Novi Sad
Serbia
;
_audit_update_record             
;
2021-03-07 deposited with the CCDC.	2021-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H16 Ag N8, Cl O4'
_chemical_formula_sum            'C18 H24 Ag1.50 Cl1.50 N12 O6'
_chemical_formula_weight         719.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           48
_space_group_name_H-M_alt        'P n n n'
_space_group_name_Hall           '-P 2ab 2bc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.6128(3)
_cell_length_b                   13.1579(3)
_cell_length_c                   16.1737(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2684.15(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4858
_cell_measurement_theta_min      3.5070
_cell_measurement_theta_max      71.8060

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_F_000             1440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.699
_exptl_crystal_size_mid          0.382
_exptl_crystal_size_min          0.270
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 0 0.1137
1 -1 0 0.1805
-1 1 0 0.2015
-1 -1 0 0.1561
-1 1 -1 0.3039
1 1 -1 0.2274
1 -1 -1 0.3188
-4 -4 -4 0.2638
0 0 -1 0.3795
-4 -4 5 0.2609
0 0 1 0.3188
3 -2 5 0.3206
5 5 4 0.1741
-1 2 5 0.3412
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0018 0.9986 -0.0059 -0.1662 -0.0103 -0.0298
1.0012 -1.0010 -0.0037 0.0103 -0.1633 -0.0438
-1.0012 1.0010 0.0037 -0.0103 0.1633 0.0438
-1.0018 -0.9986 0.0059 0.1662 0.0103 0.0298
-1.0050 0.9998 -1.0965 -0.0265 0.1356 0.1436
0.9980 0.9974 -1.1061 -0.1824 -0.0380 0.0700
0.9974 -1.0022 -1.1039 -0.0058 -0.1910 0.0560
-4.3212 -3.9981 -3.9759 0.6292 -0.0337 0.4932
-0.0034 -0.0011 -1.0002 -0.0147 -0.0252 0.0907
-3.9899 -3.9889 5.0243 0.7382 0.1671 -0.3344
0.0034 0.0011 1.0002 0.0147 0.0252 -0.0907
3.0210 -1.9979 4.9888 0.0163 -0.2874 -0.5781
5.0225 4.9971 3.9715 -0.7720 0.0495 -0.5120
-0.9838 2.0061 5.0035 -0.0251 0.3659 -0.4029
_exptl_absorpt_coefficient_mu    10.759
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.035
_exptl_absorpt_correction_T_max  0.195
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.877
_oxdiff_exptl_absorpt_empirical_full_max 1.107
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3280
_diffrn_reflns_number            16031
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.332
_diffrn_reflns_theta_max         71.960
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2641
_reflns_number_gt                2086
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    
'Sheldrick GM (2015) Acta Crystallogr A 71:3--8'
_computing_structure_refinement  'Sheldrick, G. M. (2015). Acta Cryst. C71, 3-8'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²+2.2292P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'Sheldrick, G. M. (2015). Acta Cryst. C71, 3-8'
_refine_ls_extinction_coef       0.00103(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2641
_refine_ls_number_parameters     196
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0951
_refine_ls_wR_factor_gt          0.0864
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6092(2) 0.60921(19) 0.61152(16) 0.0390(5) Uani 1 1 d . . . . .
C2 C 0.6015(2) 0.3877(2) 0.72073(17) 0.0436(6) Uani 1 1 d . . . . .
C4 C 0.6145(2) 0.4911(2) 0.49829(18) 0.0445(6) Uani 1 1 d . . . . .
C5 C 0.4488(2) 0.4007(2) 0.8094(2) 0.0562(8) Uani 1 1 d . . . . .
H5A H 0.462880 0.359904 0.858144 0.067 Uiso 1 1 calc R U . . .
H5B H 0.414093 0.358104 0.768608 0.067 Uiso 1 1 calc R U . . .
C6 C 0.6075(2) 0.5097(2) 0.83125(16) 0.0465(6) Uani 1 1 d . . . . .
H6A H 0.670870 0.534336 0.803775 0.056 Uiso 1 1 calc R U . . .
H6B H 0.628846 0.473399 0.880719 0.056 Uiso 1 1 calc R U . . .
C7 C 0.3785(2) 0.4896(2) 0.83153(19) 0.0527(7) Uani 1 1 d . . . . .
H7A H 0.358442 0.526333 0.781940 0.063 Uiso 1 1 calc R U . . .
H7B H 0.314401 0.465570 0.858368 0.063 Uiso 1 1 calc R U . . .
C8 C 0.5375(2) 0.5976(2) 0.85406(18) 0.0480(7) Uani 1 1 d . . . . .
H8A H 0.572265 0.639798 0.895081 0.058 Uiso 1 1 calc R U . . .
H8B H 0.523149 0.638901 0.805654 0.058 Uiso 1 1 calc R U . . .
C10 C 0.3871(2) 0.6091(2) 0.94488(17) 0.0455(6) Uani 1 1 d . . . . .
N1 N 0.65289(19) 0.65136(19) 0.66337(14) 0.0483(6) Uani 1 1 d . . . . .
N2 N 0.6462(2) 0.3452(2) 0.67033(15) 0.0556(6) Uani 1 1 d . . . . .
N3 N 0.55656(17) 0.55784(17) 0.55559(13) 0.0409(5) Uani 1 1 d . . . . .
N4 N 0.54874(19) 0.44107(18) 0.77575(16) 0.0483(6) Uani 1 1 d . . . . .
N6 N 0.43773(19) 0.55675(19) 0.88765(15) 0.0498(6) Uani 1 1 d . . . . .
N8 N 0.3464(2) 0.6518(2) 0.99707(16) 0.0565(6) Uani 1 1 d . . . . .
O1 O 0.8080(3) 0.6805(3) 0.48063(18) 0.1015(11) Uani 1 1 d . . . . .
O3 O 0.8182(3) 0.8070(3) 0.3792(2) 0.1125(13) Uani 1 1 d . . . . .
Cl1 Cl 0.750000 0.750000 0.43116(8) 0.0566(3) Uani 1 2 d S T P . .
Ag1 Ag 0.750000 0.750000 0.750000 0.03743(15) Uani 1 4 d S T P . .
Ag2 Ag 0.750000 0.250000 0.58591(2) 0.04164(14) Uani 1 2 d S T P . .
Cl2 Cl 0.250000 0.750000 0.750000 0.0653(5) Uani 1 4 d S T P . .
O2 O 0.3117(4) 0.6875(3) 0.6992(2) 0.1401(18) Uani 1 1 d . . . . .
C3 C 0.4553(2) 0.5980(2) 0.52447(19) 0.0468(6) Uani 1 1 d . . . . .
H4B H 0.682(3) 0.468(3) 0.525(2) 0.061(9) Uiso 1 1 d . . . . .
H4A H 0.628(3) 0.530(2) 0.4508(19) 0.053(9) Uiso 1 1 d . . . . .
H3A H 0.465(3) 0.646(3) 0.475(2) 0.069(10) Uiso 1 1 d . . . . .
H3B H 0.423(3) 0.640(3) 0.572(2) 0.064(10) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.147(3) . ?
C1 N3 1.310(3) . ?
C2 N2 1.138(4) . ?
C2 N4 1.315(4) . ?
C4 N3 1.471(3) . ?
C4 C3 1.511(4) 5_666 ?
C5 N4 1.472(3) . ?
C5 C7 1.511(4) . ?
C6 N4 1.473(4) . ?
C6 C8 1.501(4) . ?
C7 N6 1.471(4) . ?
C8 N6 1.472(3) . ?
C10 N8 1.137(4) . ?
C10 N6 1.319(3) . ?
N1 Ag1 2.269(2) . ?
N2 Ag2 2.269(2) . ?
N3 C3 1.471(3) . ?
N8 Ag2 2.283(2) 7_566 ?
O1 Cl1 1.418(3) . ?
O3 Cl1 1.417(3) . ?
Cl2 O2 1.400(4) 4_566 ?
Cl2 O2 1.400(4) 3_556 ?
Cl2 O2 1.400(4) 2_565 ?
Cl2 O2 1.400(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
N1 C1 N3 176.7(3) . . ?
N2 C2 N4 176.6(3) . . ?
N3 C4 C3 109.1(2) . 5_666 ?
N4 C5 C7 108.1(2) . . ?
N4 C6 C8 109.0(2) . . ?
N6 C7 C5 108.2(3) . . ?
N6 C8 C6 108.2(2) . . ?
N8 C10 N6 176.6(3) . . ?
C1 N1 Ag1 171.1(2) . . ?
C2 N2 Ag2 171.2(2) . . ?
C1 N3 C3 119.4(2) . . ?
C1 N3 C4 119.4(2) . . ?
C3 N3 C4 115.5(2) . . ?
C2 N4 C5 119.4(2) . . ?
C2 N4 C6 119.0(2) . . ?
C5 N4 C6 115.3(2) . . ?
C10 N6 C7 120.1(2) . . ?
C10 N6 C8 118.8(2) . . ?
C7 N6 C8 115.2(2) . . ?
C10 N8 Ag2 171.0(3) . 7_566 ?
O3 Cl1 O3 107.3(4) 2_665 . ?
O3 Cl1 O1 107.8(2) 2_665 . ?
O3 Cl1 O1 111.3(2) . . ?
O3 Cl1 O1 111.3(2) 2_665 2_665 ?
O3 Cl1 O1 107.8(2) . 2_665 ?
O1 Cl1 O1 111.3(3) . 2_665 ?
N1 Ag1 N1 103.73(13) 4_566 3_656 ?
N1 Ag1 N1 110.21(13) 4_566 2_665 ?
N1 Ag1 N1 114.66(13) 3_656 2_665 ?
N1 Ag1 N1 114.66(13) 4_566 . ?
N1 Ag1 N1 110.21(13) 3_656 . ?
N1 Ag1 N1 103.73(13) 2_665 . ?
N2 Ag2 N2 106.00(13) . 2_655 ?
N2 Ag2 N8 112.58(10) . 8_655 ?
N2 Ag2 N8 111.94(10) 2_655 8_655 ?
N2 Ag2 N8 111.94(10) . 7_665 ?
N2 Ag2 N8 112.58(10) 2_655 7_665 ?
N8 Ag2 N8 101.98(15) 8_655 7_665 ?
O2 Cl2 O2 108.1(3) 4_566 3_556 ?
O2 Cl2 O2 108.0(4) 4_566 2_565 ?
O2 Cl2 O2 112.4(5) 3_556 2_565 ?
O2 Cl2 O2 112.4(5) 4_566 . ?
O2 Cl2 O2 108.0(4) 3_556 . ?
O2 Cl2 O2 108.1(3) 2_565 . ?
N3 C3 C4 108.1(2) . 5_666 ?

_refine_diff_density_max         0.626
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.067



######################################################################
# The atomic connectivity calculated by NetBuilder, build 2018.12.13 #
######################################################################

loop_
_topol_link.node_label_1
_topol_link.node_label_2
_topol_link.site_symmetry_symop_1
_topol_link.site_symmetry_translation_1_x
_topol_link.site_symmetry_translation_1_y
_topol_link.site_symmetry_translation_1_z
_topol_link.site_symmetry_symop_2
_topol_link.site_symmetry_translation_2_x
_topol_link.site_symmetry_translation_2_y
_topol_link.site_symmetry_translation_2_z
_topol_link.distance
_topol_link.type
N2 Ag2 1 0 0 0 1 0 0 0 2.269 V
O3 Cl1 1 0 0 0 1 0 0 0 1.417 V
H3A C3 1 0 0 0 1 0 0 0 1.027 V
C2 N4 1 0 0 0 1 0 0 0 1.314 V
H7B C7 1 0 0 0 1 0 0 0 0.971 V
O2 Cl2 1 0 0 0 1 0 0 0 1.399 V
C1 N3 1 0 0 0 1 0 0 0 1.310 V
C10 N6 1 0 0 0 1 0 0 0 1.319 V
C10 N8 1 0 0 0 1 0 0 0 1.137 V
H4A C4 1 0 0 0 1 0 0 0 0.939 V
O1 Cl1 1 0 0 0 1 0 0 0 1.418 V
C6 C8 1 0 0 0 1 0 0 0 1.501 V
H3B C3 1 0 0 0 1 0 0 0 1.031 V
C3 N3 1 0 0 0 1 0 0 0 1.471 V
H5A C5 1 0 0 0 1 0 0 0 0.970 V
H8B C8 1 0 0 0 1 0 0 0 0.970 V
C1 N1 1 0 0 0 1 0 0 0 1.147 V
C4 N3 1 0 0 0 1 0 0 0 1.471 V
H7A C7 1 0 0 0 1 0 0 0 0.970 V
H5B C5 1 0 0 0 1 0 0 0 0.970 V
N8 Ag2 1 0 0 0 7 0 1 1 2.283 V
C5 C7 1 0 0 0 1 0 0 0 1.511 V
C8 N6 1 0 0 0 1 0 0 0 1.472 V
H6B C6 1 0 0 0 1 0 0 0 0.970 V
C4 C3 1 0 0 0 5 1 1 1 1.512 V
C2 N2 1 0 0 0 1 0 0 0 1.138 V
H8A C8 1 0 0 0 1 0 0 0 0.970 V
N1 Ag1 1 0 0 0 1 0 0 0 2.269 V
H6A C6 1 0 0 0 1 0 0 0 0.970 V
C6 N4 1 0 0 0 1 0 0 0 1.473 V
C5 N4 1 0 0 0 1 0 0 0 1.472 V
C7 N6 1 0 0 0 1 0 0 0 1.471 V
H4B C4 1 0 0 0 1 0 0 0 1.002 V
####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2068535'
loop_
_audit_author_name
_audit_author_address
'Olivera Klisuric'
;University of Novi Sad
Serbia
;
_audit_update_record             
;
2021-03-07 deposited with the CCDC.	2021-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H16 Ag N8, N O3, H2 O'
_chemical_formula_sum            'C12 H18 Ag N9 O4'
_chemical_formula_weight         460.22

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.6706(4)
_cell_length_b                   10.5894(9)
_cell_length_c                   13.5484(11)
_cell_angle_alpha                91.104(7)
_cell_angle_beta                 99.965(5)
_cell_angle_gamma                103.416(6)
_cell_volume                     915.10(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2257
_cell_measurement_theta_min      3.2740
_cell_measurement_theta_max      27.7210

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_F_000             464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.519
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.059
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0295
3 -5 0 0.1895
0 4 -5 0.0366
1 1 0 0.1708
0 -4 5 0.0541
0 5 1 0.0596
0 -5 -1 0.0640
0 0 1 0.0295
-5 2 1 0.2692
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0001 0.0005 -0.9987 0.0313 0.0429 -0.0037
3.0029 -4.9970 -0.0019 0.1491 -0.1266 0.3702
-0.0039 3.9995 -4.9906 -0.0731 0.3560 -0.0750
0.9988 0.9989 0.0013 -0.1034 0.0523 0.0856
0.0039 -3.9995 4.9906 0.0731 -0.3560 0.0750
-0.0040 4.9956 1.0024 -0.3183 0.1342 -0.0672
0.0040 -4.9956 -1.0024 0.3183 -0.1342 0.0672
0.0001 -0.0005 0.9987 -0.0313 -0.0429 0.0037
-4.9996 1.9994 0.9973 0.0837 -0.0562 -0.5236
_exptl_absorpt_coefficient_mu    1.140
_shelx_estimated_absorpt_T_min   0.589
_shelx_estimated_absorpt_T_max   0.936
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.934
_oxdiff_exptl_absorpt_empirical_full_max 1.034
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'GeminiS, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3280
_diffrn_reflns_number            6839
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.059
_diffrn_reflns_theta_max         29.102
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6839
_reflns_number_gt                5792
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    
'Sheldrick GM (2015) Acta Crystallogr A 71:3--8'
_computing_structure_refinement  'Sheldrick, G. M. (2015). Acta Cryst. C71, 3-8'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0327P)²+1.9623P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6839
_refine_ls_number_parameters     308
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1048
_refine_ls_wR_factor_gt          0.0978
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.36481(5) 0.71581(5) 0.73869(3) 0.05134(15) Uani 1 1 d . . . . .
N5 N 0.8468(5) 0.5321(4) 0.9294(3) 0.0415(10) Uani 1 1 d . . . . .
N6 N 0.8553(6) 0.9365(4) 0.5546(3) 0.0447(10) Uani 1 1 d . . . . .
N8 N -0.2928(6) 0.5410(5) 0.5423(3) 0.0559(12) Uani 1 1 d . . . . .
N9 N 0.3956(7) 0.2318(5) 0.8149(4) 0.0573(12) Uani 1 1 d . . . . .
N1 N 0.5607(7) 0.5802(5) 0.8078(4) 0.0629(13) Uani 1 1 d . . . . .
N7 N 0.0582(7) 0.8877(5) 0.9762(4) 0.0677(15) Uani 1 1 d . . . . .
O3 O 0.5179(7) 0.2447(6) 0.8938(4) 0.0973(17) Uani 1 1 d . . . . .
N2 N 0.5968(7) 0.8468(6) 0.6600(4) 0.0709(15) Uani 1 1 d . . . . .
C7 C 1.0762(8) 0.9846(7) 0.6047(4) 0.0479(13) Uani 1 1 d . . . . .
C1 C 0.6931(7) 0.5555(5) 0.8627(4) 0.0458(12) Uani 1 1 d . . . . .
C6 C 0.9852(8) 0.4566(7) 0.8966(4) 0.0451(13) Uani 1 1 d . . . . .
C8 C 0.7874(8) 1.0137(7) 0.4722(4) 0.0468(13) Uani 1 1 d . . . . .
OW1 O -0.1668(12) 0.2036(8) 0.6784(4) 0.108(2) Uani 1 1 d . . . . .
N4 N 0.0631(7) 0.6285(6) 0.6328(4) 0.0816(17) Uani 1 1 d . . . . .
C5 C 0.8080(8) 0.5104(6) 1.0324(4) 0.0420(12) Uani 1 1 d . . . . .
O2 O 0.4498(7) 0.2154(6) 0.7350(4) 0.1032(18) Uani 1 1 d . . . . .
C2 C 0.7187(8) 0.8903(5) 0.6128(4) 0.0502(13) Uani 1 1 d . . . . .
O1 O 0.2162(7) 0.2379(6) 0.8167(4) 0.1064(19) Uani 1 1 d . . . . .
C4 C -0.1012(7) 0.5878(6) 0.5905(4) 0.0539(14) Uani 1 1 d . . . . .
N3 N 0.2569(9) 0.8259(6) 0.8556(4) 0.0868(19) Uani 1 1 d . . . . .
C11 C -0.3667(9) 0.5880(8) 0.4456(5) 0.0605(17) Uani 1 1 d . . . . .
C12 C -0.4077(9) 0.4124(7) 0.5622(6) 0.0638(18) Uani 1 1 d . . . . .
C3 C 0.1679(9) 0.8587(6) 0.9107(5) 0.0617(16) Uani 1 1 d . . . . .
C9 C -0.1614(9) 0.8958(7) 0.9420(5) 0.0689(18) Uani 1 1 d D . . . .
C10 C 0.1639(10) 0.9650(7) 1.0707(5) 0.0685(18) Uani 1 1 d D . . . .
H6A H 0.925(6) 0.375(5) 0.893(3) 0.026(13) Uiso 1 1 d . . . . .
H8A H 0.666(8) 0.974(5) 0.443(4) 0.047(15) Uiso 1 1 d . . . . .
H6B H 1.011(6) 0.486(5) 0.836(4) 0.041(13) Uiso 1 1 d . . . . .
H7B H 1.107(7) 0.928(5) 0.653(4) 0.048(14) Uiso 1 1 d . . . . .
H5B H 0.736(8) 0.569(5) 1.047(4) 0.054(15) Uiso 1 1 d . . . . .
H7A H 1.094(7) 1.070(6) 0.643(4) 0.055(16) Uiso 1 1 d . . . . .
H8B H 0.799(8) 1.106(6) 0.497(4) 0.066(18) Uiso 1 1 d . . . . .
H5A H 0.748(7) 0.418(5) 1.032(3) 0.037(13) Uiso 1 1 d . . . . .
H10A H 0.085(7) 0.949(5) 1.134(3) 0.050(14) Uiso 1 1 d D . . . .
H11B H -0.341(9) 0.534(6) 0.385(5) 0.09(2) Uiso 1 1 d . . . . .
H9B H -0.255(7) 0.840(5) 0.997(4) 0.054(15) Uiso 1 1 d . . . . .
H9A H -0.206(9) 0.869(7) 0.862(2) 0.10(2) Uiso 1 1 d D . . . .
H11A H -0.283(9) 0.662(7) 0.438(5) 0.08(2) Uiso 1 1 d . . . . .
H10B H 0.325(9) 0.968(6) 1.072(4) 0.074(18) Uiso 1 1 d . . . . .
H12A H -0.389(10) 0.337(7) 0.516(5) 0.10(2) Uiso 1 1 d . . . . .
H12B H -0.359(9) 0.390(6) 0.618(5) 0.07(2) Uiso 1 1 d . . . . .
HW1A H -0.058(11) 0.226(8) 0.705(6) 0.08(3) Uiso 1 1 d . . . . .
HW1B H -0.286(13) 0.206(9) 0.697(7) 0.15(4) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N4 2.248(5) . ?
Ag1 N2 2.256(4) . ?
Ag1 N3 2.257(5) . ?
Ag1 N1 2.269(4) . ?
N5 C1 1.317(6) . ?
N5 C6 1.471(6) . ?
N5 C5 1.475(6) . ?
N6 C2 1.322(6) . ?
N6 C8 1.468(6) . ?
N6 C7 1.477(6) . ?
N8 C4 1.308(6) . ?
N8 C12 1.455(8) . ?
N8 C11 1.457(7) . ?
N9 O3 1.212(6) . ?
N9 O1 1.217(5) . ?
N9 O2 1.221(6) . ?
N1 C1 1.135(6) . ?
N7 C3 1.318(7) . ?
N7 C10 1.478(8) . ?
N7 C9 1.481(7) . ?
N2 C2 1.140(6) . ?
C7 C8 1.495(7) 2_776 ?
C7 H7B 0.92(5) . ?
C7 H7A 1.01(6) . ?
C6 C5 1.501(7) 2_767 ?
C6 H6A 0.86(4) . ?
C6 H6B 0.91(5) . ?
C8 H8A 0.84(5) . ?
C8 H8B 1.01(6) . ?
OW1 HW1A 0.73(7) . ?
OW1 HW1B 0.88(8) . ?
N4 C4 1.126(6) . ?
C5 H5B 0.90(5) . ?
C5 H5A 0.97(5) . ?
N3 C3 1.128(7) . ?
C11 C12 1.490(8) 2_466 ?
C11 H11B 1.05(6) . ?
C11 H11A 0.87(6) . ?
C12 H12A 1.05(7) . ?
C12 H12B 0.83(6) . ?
C9 C10 1.491(10) 2_577 ?
C9 H9B 1.14(5) . ?
C9 H9A 1.09(3) . ?
C10 H10A 1.08(2) . ?
C10 H10B 1.06(5) . ?

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
N4 Ag1 N2 111.5(2) . . ?
N4 Ag1 N3 102.3(2) . . ?
N2 Ag1 N3 112.5(2) . . ?
N4 Ag1 N1 118.2(2) . . ?
N2 Ag1 N1 100.55(18) . . ?
N3 Ag1 N1 112.31(19) . . ?
C1 N5 C6 118.8(4) . . ?
C1 N5 C5 117.5(4) . . ?
C6 N5 C5 114.5(4) . . ?
C2 N6 C8 117.1(4) . . ?
C2 N6 C7 116.7(4) . . ?
C8 N6 C7 114.4(4) . . ?
C4 N8 C12 119.8(5) . . ?
C4 N8 C11 120.9(5) . . ?
C12 N8 C11 115.4(5) . . ?
O3 N9 O1 118.3(6) . . ?
O3 N9 O2 121.5(5) . . ?
O1 N9 O2 120.2(5) . . ?
C1 N1 Ag1 153.9(5) . . ?
C3 N7 C10 120.6(5) . . ?
C3 N7 C9 119.9(5) . . ?
C10 N7 C9 114.4(5) . . ?
C2 N2 Ag1 166.4(5) . . ?
N6 C7 C8 108.4(4) . 2_776 ?
N6 C7 H7B 109(3) . . ?
C8 C7 H7B 109(3) 2_776 . ?
N6 C7 H7A 110(3) . . ?
C8 C7 H7A 116(3) 2_776 . ?
H7B C7 H7A 105(4) . . ?
N1 C1 N5 177.1(6) . . ?
N5 C6 C5 108.9(4) . 2_767 ?
N5 C6 H6A 109(3) . . ?
C5 C6 H6A 113(3) 2_767 . ?
N5 C6 H6B 106(3) . . ?
C5 C6 H6B 107(3) 2_767 . ?
H6A C6 H6B 113(4) . . ?
N6 C8 C7 108.8(4) . 2_776 ?
N6 C8 H8A 108(4) . . ?
C7 C8 H8A 105(3) 2_776 . ?
N6 C8 H8B 111(3) . . ?
C7 C8 H8B 109(3) 2_776 . ?
H8A C8 H8B 115(5) . . ?
HW1A OW1 HW1B 131(9) . . ?
C4 N4 Ag1 170.4(6) . . ?
N5 C5 C6 108.6(4) . 2_767 ?
N5 C5 H5B 106(3) . . ?
C6 C5 H5B 107(3) 2_767 . ?
N5 C5 H5A 105(3) . . ?
C6 C5 H5A 109(3) 2_767 . ?
H5B C5 H5A 121(4) . . ?
N2 C2 N6 177.3(7) . . ?
N4 C4 N8 179.3(7) . . ?
C3 N3 Ag1 165.4(6) . . ?
N8 C11 C12 108.9(5) . 2_466 ?
N8 C11 H11B 112(4) . . ?
C12 C11 H11B 112(3) 2_466 . ?
N8 C11 H11A 109(4) . . ?
C12 C11 H11A 116(4) 2_466 . ?
H11B C11 H11A 98(5) . . ?
N8 C12 C11 109.0(5) . 2_466 ?
N8 C12 H12A 114(4) . . ?
C11 C12 H12A 111(4) 2_466 . ?
N8 C12 H12B 111(4) . . ?
C11 C12 H12B 111(4) 2_466 . ?
H12A C12 H12B 100(6) . . ?
N3 C3 N7 175.6(7) . . ?
N7 C9 C10 108.5(5) . 2_577 ?
N7 C9 H9B 106(3) . . ?
C10 C9 H9B 119(3) 2_577 . ?
N7 C9 H9A 109(3) . . ?
C10 C9 H9A 94(4) 2_577 . ?
H9B C9 H9A 120(4) . . ?
N7 C10 C9 109.3(6) . 2_577 ?
N7 C10 H10A 117(3) . . ?
C9 C10 H10A 99(3) 2_577 . ?
N7 C10 H10B 103(3) . . ?
C9 C10 H10B 102(3) 2_577 . ?
H10A C10 H10B 125(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
C2 N6 C7 C8 159.6(5) . . . 2_776 ?
C8 N6 C7 C8 -58.4(7) . . . 2_776 ?
C1 N5 C6 C5 155.8(5) . . . 2_767 ?
C5 N5 C6 C5 -58.3(7) . . . 2_767 ?
C2 N6 C8 C7 -159.5(5) . . . 2_776 ?
C7 N6 C8 C7 58.6(7) . . . 2_776 ?
C1 N5 C5 C6 -155.6(5) . . . 2_767 ?
C6 N5 C5 C6 58.1(7) . . . 2_767 ?
C4 N8 C11 C12 -145.4(6) . . . 2_466 ?
C12 N8 C11 C12 57.1(9) . . . 2_466 ?
C4 N8 C12 C11 145.1(6) . . . 2_466 ?
C11 N8 C12 C11 -57.1(9) . . . 2_466 ?
C3 N7 C9 C10 -97.4(7) . . . 2_577 ?
C10 N7 C9 C10 57.7(8) . . . 2_577 ?
C3 N7 C10 C9 96.8(7) . . . 2_577 ?
C9 N7 C10 C9 -58.1(8) . . . 2_577 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C7 H7A OW1 1.01(6) 2.58(5) 3.349(9) 133(4) 1_665 yes
C7 H7A O2 1.01(6) 2.60(5) 3.284(8) 125(3) 1_665 yes
C8 H8B OW1 1.01(6) 2.60(6) 3.339(9) 130(4) 1_665 yes
C5 H5A O3 0.97(5) 2.60(5) 3.347(8) 134(3) . yes
C9 H9B O3 1.14(5) 2.51(5) 3.624(9) 166(4) 2_567 yes
C9 H9B O1 1.14(5) 2.66(5) 3.631(10) 142(3) 2_567 yes
OW1 HW1A O1 0.73(7) 2.15(7) 2.838(8) 159(9) . yes
OW1 HW1B O2 0.88(8) 1.94(8) 2.823(8) 178(9) 1_455 yes

_refine_diff_density_max         0.555
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.076



##################################################################
# The atomic connectivity calculated by NetBuilder, version 1.0. #
##################################################################

loop_
_topol_link.node_label_1
_topol_link.node_label_2
_topol_link.site_symmetry_symop_1
_topol_link.site_symmetry_translation_1_x
_topol_link.site_symmetry_translation_1_y
_topol_link.site_symmetry_translation_1_z
_topol_link.site_symmetry_symop_2
_topol_link.site_symmetry_translation_2_x
_topol_link.site_symmetry_translation_2_y
_topol_link.site_symmetry_translation_2_z
_topol_link.distance
_topol_link.type
H6A C6 1 0 0 0 1 0 0 0 0.861 V
H8A C8 1 0 0 0 1 0 1 0 0.845 V
H6B C6 1 0 0 0 1 -1 0 0 0.914 V
H7B C7 1 0 0 0 1 0 0 0 0.925 V
H5B C5 1 0 0 0 1 0 0 0 0.906 V
H7A C7 1 0 0 0 1 0 -1 0 1.006 V
H8B C8 1 0 0 0 1 0 0 0 1.009 V
H5A C5 1 0 0 0 1 0 0 0 0.967 V
H10A C10 1 0 0 0 1 0 0 0 1.078 V
H11B C11 1 0 0 0 1 0 0 0 1.052 V
H9B C9 1 0 0 0 1 0 0 0 1.141 V
H9A C9 1 0 0 0 1 0 0 0 1.087 V
H11A C11 1 0 0 0 1 0 0 0 0.870 V
H10B C10 1 0 0 0 1 0 0 0 1.065 V
H12A C12 1 0 0 0 1 0 0 0 1.048 V
H12B C12 1 0 0 0 1 0 0 0 0.831 V
HW1A OW1 1 0 0 0 1 0 0 0 0.734 V
HW1B OW1 1 0 0 0 1 0 0 0 0.880 V
C7 C8 1 0 0 0 2 1 1 1 1.495 V
C7 N6 1 0 0 0 1 -1 0 0 1.478 V
C1 N5 1 0 0 0 1 0 0 0 1.317 V
C1 N1 1 0 0 0 1 0 0 0 1.135 V
C6 C5 1 0 0 0 2 2 1 1 1.501 V
C6 N5 1 0 0 0 1 0 0 0 1.470 V
C8 N6 1 0 0 0 1 0 -1 0 1.467 V
C5 N5 1 0 0 0 1 0 0 -1 1.475 V
C2 N6 1 0 0 0 1 0 0 0 1.322 V
C2 N2 1 0 0 0 1 0 0 0 1.140 V
C4 N8 1 0 0 0 1 0 0 0 1.308 V
C4 N4 1 0 0 0 1 1 0 0 1.127 V
C11 C12 1 0 0 0 2 1 1 1 1.489 V
C11 N8 1 0 0 0 1 0 0 0 1.457 V
C12 N8 1 0 0 0 1 0 0 0 1.455 V
C3 N7 1 0 0 0 1 0 0 0 1.318 V
C3 N3 1 0 0 0 1 0 0 0 1.127 V
C9 C10 1 0 0 0 2 1 2 1 1.491 V
C9 N7 1 0 0 0 1 1 0 0 1.481 V
C10 N7 1 0 0 0 1 0 0 -1 1.478 V
N9 O3 1 0 0 0 1 0 0 0 1.212 V
N9 O2 1 0 0 0 1 0 0 0 1.221 V
N9 O1 1 0 0 0 1 0 0 0 1.218 V
N1 Ag1 1 0 0 0 1 0 0 0 2.268 V
N2 Ag1 1 0 0 0 1 0 0 0 2.256 V
N4 Ag1 1 0 0 0 1 0 0 0 2.247 V
N3 Ag1 1 0 0 0 1 0 0 0 2.258 V


