# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_uv072
_database_code_depnum_ccdc_archive 'CCDC 1920721'
loop_
_audit_author_name
_audit_author_address
'Peter Mayer'
;LMU Muenchen
Germany
;

_audit_update_record             
;
2019-06-04 deposited with the CCDC.	2021-09-17 downloaded from the CCDC.
;

_chemical_name_common            AB39
_chemical_compound_source        ?
_chemical_absolute_configuration ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.100 #?# in millimeters
_exptl_crystal_size_mid          0.060 #?# in millimeters
_exptl_crystal_size_min          0.040 #?# in millimeters
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_meas      ?
_exptl_special_details           
;
 ?
;
_audit_creation_date             ? #?# style: 18-Aug-1998

_diffrn_ambient_temperature      100(2) #?# in K
_diffrn_source_type              'Bruker TXS'
_diffrn_source_power             2.5 #?# in kW
_diffrn_source_voltage           50 #?# in kV
_diffrn_source_current           50 #?# in mA
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode (TXS)'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_measurement_device       'fixed-chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture TXS'
_diffrn_measurement_method       'mix of phi and omega scans'
_diffrn_measurement_details      ?
_diffrn_detector_area_resol_mean 7.4074

_diffrn_special_details          ?
_diffrn_orient_matrix_type       ?
_diffrn_orient_matrix_UB_11      ?
_diffrn_orient_matrix_UB_12      ?
_diffrn_orient_matrix_UB_13      ?
_diffrn_orient_matrix_UB_21      ?
_diffrn_orient_matrix_UB_22      ?
_diffrn_orient_matrix_UB_23      ?
_diffrn_orient_matrix_UB_31      ?
_diffrn_orient_matrix_UB_32      ?
_diffrn_orient_matrix_UB_33      ?

_cell_length_a                   4.3082(3)
_cell_length_b                   15.9548(12)
_cell_length_c                   17.9101(14)
_cell_angle_alpha                90
_cell_angle_beta                 91.975(3)
_cell_angle_gamma                90
_cell_volume                     1230.35(16)
_cell_measurement_temperature    100(2) #?# in K
_cell_measurement_reflns_used    9977
_cell_measurement_theta_min      3.4211
_cell_measurement_theta_max      30.5778
_cell_special_details            ?

_exptl_absorpt_coefficient_mu    3.329
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.4893
_exptl_absorpt_correction_T_max  0.6478
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_process_details   
'TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1'

_diffrn_reflns_number            11133 #xl
_diffrn_reflns_av_R_equivalents  0.0558 #xl
_diffrn_reflns_av_unetI/netI     0.1325 #xl
_diffrn_reflns_limit_h_min       -6 #xl
_diffrn_reflns_limit_h_max       6 #xl
_diffrn_reflns_limit_k_min       -22 #xl
_diffrn_reflns_limit_k_max       22 #xl
_diffrn_reflns_limit_l_min       -21 #xl
_diffrn_reflns_limit_l_max       25 #xl
_diffrn_reflns_theta_min         3.421 #xl
_diffrn_reflns_theta_max         30.69 #xl
_diffrn_measured_fraction_theta_max 0.985 #xl
_diffrn_reflns_theta_full        25.240 #xl
_diffrn_measured_fraction_theta_full 0.997 #xl
_diffrn_reflns_Laue_measured_fraction_max 0.985 #xl
_diffrn_reflns_Laue_measured_fraction_full 0.997 #xl
_diffrn_reflns_point_group_measured_fraction_max 0.985 #xl
_diffrn_reflns_point_group_measured_fraction_full 0.997 #xl

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

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'

_reflns_number_total             3703 #xl
_reflns_number_gt                2276 #xl
_reflns_threshold_expression     'I > 2σ(I)' #xl
_reflns_Friedel_coverage         0.000 #xl
_reflns_Friedel_fraction_max     . #xl
_reflns_Friedel_fraction_full    . #xl
_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.
;

_refine_ls_structure_factor_coef Fsqd #xl
_refine_ls_matrix_type           full #xl
_refine_ls_weighting_scheme      calc #xl
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3' #xl
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none #xl
_refine_ls_extinction_coef       . #xl
_refine_ls_abs_structure_details ? #xl
_refine_ls_abs_structure_Flack   ? #xl
_refine_ls_number_reflns         3703 #xl
_refine_ls_number_parameters     146 #xl
_refine_ls_number_restraints     0 #xl
_refine_ls_R_factor_all          0.0672 #xl
_refine_ls_R_factor_gt           0.0356 #xl
_refine_ls_wR_factor_ref         0.0745 #xl
_refine_ls_wR_factor_gt          0.0658 #xl
_refine_ls_goodness_of_fit_ref   0.677 #xl
_refine_ls_restrained_S_all      0.677 #xl
_refine_ls_shift/su_max          0.001 #xl
_refine_ls_shift/su_mean         0.000 #xl
_refine_diff_density_max         1.053 #xl
_refine_diff_density_min         -1.023 #xl
_refine_diff_density_rms         0.159 #xl

_refine_special_details          
;
 ?
;

_computing_data_collection       'Bruker Instrument Service v3.0.21'
_computing_cell_refinement       'APEX2 v2012.4-3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc., 2011)'
_computing_structure_solution    
;
A. Altomare, M. C. Burla, M. Camalli, G. L. Cascarano, C. Giacovazzo, A.
Guagliardi, A. G. G. Moliterni, G. Polidori, R. Spagna: SIR97: a new tool for
crystal structure determination and refinement; J. Appl. Crystallogr. 1999,
32, 115-119.
;

_computing_structure_refinement  
;
Sheldrick, G. M. (2008).
Acta Cryst. A64, 112--122.
;

_computing_molecular_graphics    ?

_computing_publication_material  ?

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 0.5281(9) 0.0531(3) 0.4106(2) 0.0225(10) Uani 1 1 d . . . . .
H1A H 0.4053 0.0336 0.3669 0.034 Uiso 1 1 calc R U . . .
H1B H 0.3921 0.0603 0.4529 0.034 Uiso 1 1 calc R U . . .
H1C H 0.6893 0.0118 0.4236 0.034 Uiso 1 1 calc R U . . .
C2 C 0.8506(8) 0.1793(3) 0.44205(19) 0.0128(8) Uani 1 1 d . . . . .
C3 C 0.6557(9) 0.1727(3) 0.3251(2) 0.0214(9) Uani 1 1 d . . . . .
H3 H 0.5457 0.1530 0.2817 0.026 Uiso 1 1 calc R U . . .
C4 C 0.8202(9) 0.2435(3) 0.33059(19) 0.0201(9) Uani 1 1 d . . . . .
H4 H 0.8474 0.2837 0.2922 0.024 Uiso 1 1 calc R U . . .
C5 C 1.1244(8) 0.3182(3) 0.4332(2) 0.0174(9) Uani 1 1 d . . . . .
H5A H 1.2561 0.3407 0.3937 0.021 Uiso 1 1 calc R U . . .
H5B H 1.2633 0.2985 0.4748 0.021 Uiso 1 1 calc R U . . .
C6 C 0.9180(9) 0.3880(3) 0.4614(2) 0.0190(9) Uani 1 1 d . . . . .
H6A H 0.7621 0.4029 0.4217 0.023 Uiso 1 1 calc R U . . .
H6B H 0.8052 0.3675 0.5050 0.023 Uiso 1 1 calc R U . . .
C7 C 1.1010(8) 0.4656(3) 0.4837(2) 0.0158(8) Uani 1 1 d . . . . .
H7A H 1.2040 0.4879 0.4393 0.019 Uiso 1 1 calc R U . . .
H7B H 1.2652 0.4499 0.5211 0.019 Uiso 1 1 calc R U . . .
C8 C -0.2483(9) 0.5788(3) 0.7617(2) 0.0224(10) Uani 1 1 d . . . . .
C9 C 0.2367(10) 0.3912(3) 0.6613(2) 0.0243(10) Uani 1 1 d . . . . .
N1 N 0.6736(7) 0.1333(2) 0.39345(16) 0.0166(7) Uani 1 1 d . . . . .
N2 N 0.9442(7) 0.2473(2) 0.40340(16) 0.0169(7) Uani 1 1 d . . . . .
N3 N -0.3747(8) 0.6286(2) 0.79400(17) 0.0231(8) Uani 1 1 d . . . . .
N4 N 0.3659(8) 0.3364(2) 0.63517(18) 0.0243(8) Uani 1 1 d . . . . .
S1 S 0.9349(2) 0.15246(7) 0.53292(5) 0.0173(2) Uani 1 1 d . . . . .
Ag1 Ag 0.47800(7) 0.20447(2) 0.60070(2) 0.02335(10) Uani 1 1 d . . . . .
Ag2 Ag -0.00631(8) 0.48575(2) 0.70961(2) 0.02594(10) Uani 1 1 d . . . . .


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 1.461(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.355(5) . ?
C2 N2 1.355(5) . ?
C2 S1 1.710(4) . ?
C3 C4 1.336(6) . ?
C3 N1 1.376(5) . ?
C3 H3 0.9500 . ?
C4 N2 1.393(4) . ?
C4 H4 0.9500 . ?
C5 N2 1.463(5) . ?
C5 C6 1.522(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.514(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C7 1.529(7) 3_766 ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N3 1.133(5) . ?
C8 Ag2 2.056(5) . ?
C9 N4 1.145(5) . ?
C9 Ag2 2.045(5) . ?
N3 Ag1 2.297(3) 2_556 ?
N4 Ag1 2.251(4) . ?
S1 Ag1 2.4902(10) . ?
S1 Ag1 2.7279(10) 1_655 ?
Ag1 N3 2.297(3) 2_546 ?
Ag1 S1 2.7279(10) 1_455 ?

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 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 N2 106.1(3) . . ?
N1 C2 S1 124.9(3) . . ?
N2 C2 S1 129.0(3) . . ?
C4 C3 N1 107.9(3) . . ?
C4 C3 H3 126.0 . . ?
N1 C3 H3 126.0 . . ?
C3 C4 N2 106.9(4) . . ?
C3 C4 H4 126.6 . . ?
N2 C4 H4 126.6 . . ?
N2 C5 C6 112.2(3) . . ?
N2 C5 H5A 109.2 . . ?
C6 C5 H5A 109.2 . . ?
N2 C5 H5B 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C7 C6 C5 112.4(3) . . ?
C7 C6 H6A 109.1 . . ?
C5 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.9 . . ?
C6 C7 C7 113.0(4) . 3_766 ?
C6 C7 H7A 109.0 . . ?
C7 C7 H7A 109.0 3_766 . ?
C6 C7 H7B 109.0 . . ?
C7 C7 H7B 109.0 3_766 . ?
H7A C7 H7B 107.8 . . ?
N3 C8 Ag2 176.3(4) . . ?
N4 C9 Ag2 177.8(4) . . ?
C2 N1 C3 109.7(3) . . ?
C2 N1 C1 125.1(3) . . ?
C3 N1 C1 125.2(3) . . ?
C2 N2 C4 109.4(3) . . ?
C2 N2 C5 126.6(3) . . ?
C4 N2 C5 123.8(3) . . ?
C8 N3 Ag1 154.0(3) . 2_556 ?
C9 N4 Ag1 159.7(4) . . ?
C2 S1 Ag1 103.59(12) . . ?
C2 S1 Ag1 119.86(13) . 1_655 ?
Ag1 S1 Ag1 111.22(4) . 1_655 ?
N4 Ag1 N3 102.59(12) . 2_546 ?
N4 Ag1 S1 128.76(10) . . ?
N3 Ag1 S1 113.79(9) 2_546 . ?
N4 Ag1 S1 102.58(9) . 1_455 ?
N3 Ag1 S1 91.01(9) 2_546 1_455 ?
S1 Ag1 S1 111.22(4) . 1_455 ?
C9 Ag2 C8 178.01(15) . . ?

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
N1 C3 C4 N2 0.6(5) . . . . ?
N2 C5 C6 C7 -173.2(3) . . . . ?
C5 C6 C7 C7 -176.7(4) . . . 3_766 ?
N2 C2 N1 C3 -0.4(4) . . . . ?
S1 C2 N1 C3 -179.4(3) . . . . ?
N2 C2 N1 C1 178.6(3) . . . . ?
S1 C2 N1 C1 -0.4(5) . . . . ?
C4 C3 N1 C2 -0.2(5) . . . . ?
C4 C3 N1 C1 -179.2(4) . . . . ?
N1 C2 N2 C4 0.8(4) . . . . ?
S1 C2 N2 C4 179.8(3) . . . . ?
N1 C2 N2 C5 175.8(3) . . . . ?
S1 C2 N2 C5 -5.2(6) . . . . ?
C3 C4 N2 C2 -0.9(5) . . . . ?
C3 C4 N2 C5 -176.1(3) . . . . ?
C6 C5 N2 C2 -90.3(5) . . . . ?
C6 C5 N2 C4 84.1(4) . . . . ?
N1 C2 S1 Ag1 -84.4(3) . . . . ?
N2 C2 S1 Ag1 96.7(3) . . . . ?
N1 C2 S1 Ag1 150.9(3) . . . 1_655 ?
N2 C2 S1 Ag1 -27.9(4) . . . 1_655 ?

_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.
;

_audit_block_code                Ag_C14H22N4S2_CN_uv072_behesti
_audit_creation_method           SHELXL-2014
_shelxl_version_number           2014-3
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C9 H11 Ag2 N4 S'
_chemical_formula_sum            'C9 H11 Ag2 N4 S'
_chemical_formula_weight         423.02 #?# (Cohen, 1996)
_chemical_melting_point          ? #?# in K!

_cell_formula_units_Z            4 #?# adjust to _chemical_formula_[]

_exptl_crystal_density_diffrn    2.284
_exptl_crystal_F_000             812 #?# check!


####################################################################### 
# 
# 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_uv063
_database_code_depnum_ccdc_archive 'CCDC 1920720'
loop_
_audit_author_name
_audit_author_address
'Peter Mayer'
;LMU Muenchen
Germany
;
_audit_update_record             
;
2019-06-04 deposited with the CCDC.	2021-09-17 downloaded from the CCDC.
;

_vrf_PLAT430_uv063               
;
PROBLEM: Short Inter D...A Contact  N14    ..  N14     ..       1.15 Ang.  
RESPONSE: N14 (and C14) are part of a CN- generated by a twofold axis 
(pependicular to the CN bond).
EXYZ and EADP applied for N14 and C14 each with sof 0.5.
;
_vrf_PLAT315_uv063               
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C14 Check 
RESPONSE: yes, disordered cyanide
;

_chemical_name_common            AB36
_chemical_compound_source        ?
_chemical_absolute_configuration ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.100 #?# in millimeters
_exptl_crystal_size_mid          0.050 #?# in millimeters
_exptl_crystal_size_min          0.040 #?# in millimeters
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_meas      ?
_exptl_special_details           
;
;
_audit_creation_date             ? #?# style: 18-Aug-1998

_diffrn_ambient_temperature      100.(2) #?# in K
_diffrn_source_type              'Bruker TXS'
_diffrn_source_power             2.5 #?# in kW
_diffrn_source_voltage           50 #?# in kV
_diffrn_source_current           50 #?# in mA
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode (TXS)'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_collimation    ?
_diffrn_measurement_device       'fixed-chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture TXS'
_diffrn_measurement_method       'mix of phi and omega scans'
_diffrn_measurement_details      ?
_diffrn_detector_area_resol_mean 7.4074

_diffrn_special_details          ?
_diffrn_orient_matrix_type       ?
_diffrn_orient_matrix_UB_11      ?
_diffrn_orient_matrix_UB_12      ?
_diffrn_orient_matrix_UB_13      ?
_diffrn_orient_matrix_UB_21      ?
_diffrn_orient_matrix_UB_22      ?
_diffrn_orient_matrix_UB_23      ?
_diffrn_orient_matrix_UB_31      ?
_diffrn_orient_matrix_UB_32      ?
_diffrn_orient_matrix_UB_33      ?

_cell_length_a                   12.5586(6)
_cell_length_b                   8.0921(4)
_cell_length_c                   15.2637(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.729(2)
_cell_angle_gamma                90
_cell_volume                     1547.90(13)
_cell_measurement_temperature    100.(2) #?# in K
_cell_measurement_reflns_used    9990
_cell_measurement_theta_min      2.9965
_cell_measurement_theta_max      33.0311
_cell_special_details            ?

_exptl_absorpt_coefficient_mu    1.914
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.5925
_exptl_absorpt_correction_T_max  0.6487
_shelx_estimated_absorpt_T_min   0.832
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;

_diffrn_reflns_number            22330 #xl
_diffrn_reflns_av_R_equivalents  0.0515 #xl
_diffrn_reflns_av_unetI/netI     0.0459 #xl
_diffrn_reflns_limit_h_min       -19 #xl
_diffrn_reflns_limit_h_max       17 #xl
_diffrn_reflns_limit_k_min       -12 #xl
_diffrn_reflns_limit_k_max       12 #xl
_diffrn_reflns_limit_l_min       -23 #xl
_diffrn_reflns_limit_l_max       23 #xl
_diffrn_reflns_theta_min         3.238 #xl
_diffrn_reflns_theta_max         33.269 #xl
_diffrn_measured_fraction_theta_max 0.992 #xl
_diffrn_reflns_theta_full        25.242 #xl
_diffrn_measured_fraction_theta_full 0.997 #xl
_diffrn_reflns_Laue_measured_fraction_max 0.992 #xl
_diffrn_reflns_Laue_measured_fraction_full 0.997 #xl
_diffrn_reflns_point_group_measured_fraction_max 0.992 #xl
_diffrn_reflns_point_group_measured_fraction_full 0.997 #xl

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
_space_group_IT_number           13

_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, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

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'

_reflns_number_total             5932 #xl
_reflns_number_gt                4608 #xl
_reflns_threshold_expression     'I > 2σ(I)' #xl
_reflns_Friedel_coverage         0.000 #xl
_reflns_Friedel_fraction_max     . #xl
_reflns_Friedel_fraction_full    . #xl
_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.
;

_refine_ls_structure_factor_coef Fsqd #xl
_refine_ls_matrix_type           full #xl
_refine_ls_weighting_scheme      calc #xl
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0296P)²+2.4898P] where P=(Fo²+2Fc²)/3' #xl
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none #xl
_refine_ls_extinction_coef       . #xl
_refine_ls_abs_structure_details ? #xl
_refine_ls_abs_structure_Flack   ? #xl
_refine_ls_number_reflns         5932 #xl
_refine_ls_number_parameters     187 #xl
_refine_ls_number_restraints     0 #xl
_refine_ls_R_factor_all          0.0560 #xl
_refine_ls_R_factor_gt           0.0353 #xl
_refine_ls_wR_factor_ref         0.0922 #xl
_refine_ls_wR_factor_gt          0.0786 #xl
_refine_ls_goodness_of_fit_ref   1.034 #xl
_refine_ls_restrained_S_all      1.034 #xl
_refine_ls_shift/su_max          0.001 #xl
_refine_ls_shift/su_mean         0.000 #xl
_refine_diff_density_max         1.179 #xl
_refine_diff_density_min         -1.115 #xl
_refine_diff_density_rms         0.136 #xl

_refine_special_details          
;
one bridging CN- is located on a centre of inversion, hence the site has been
occupied by 0.5N and 0.5C. EXYZ and EADP instructions applied. 
;

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'

_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 740)'

_computing_publication_material  ?

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 0.46538(2) 0.56840(3) 0.26161(2) 0.02451(6) Uani 1 1 d . . . . .
Ag2 Ag 0.5000 1.0000 0.0000 0.02786(8) Uani 1 2 d S . P . .
N1 N 0.58666(17) 0.5966(3) 0.38278(14) 0.0196(4) Uani 1 1 d . . . . .
N2 N 0.68134(17) 0.5144(3) 0.39683(13) 0.0195(4) Uani 1 1 d . . . . .
N3 N 0.55526(16) 0.3097(3) 0.25369(15) 0.0213(4) Uani 1 1 d . . . . .
N4 N 0.64654(16) 0.2774(3) 0.30470(14) 0.0194(4) Uani 1 1 d . . . . .
N5 N 0.5316(2) 0.7132(3) 0.14319(16) 0.0295(5) Uani 1 1 d . . . . .
C1 C 0.4715(3) 0.7684(4) 0.4696(2) 0.0319(6) Uani 1 1 d . . . . .
H1A H 0.4515 0.7596 0.5304 0.048 Uiso 1 1 calc R U . . .
H1B H 0.4135 0.7256 0.4299 0.048 Uiso 1 1 calc R U . . .
H1C H 0.4847 0.8845 0.4556 0.048 Uiso 1 1 calc R U . . .
C2 C 0.5704(2) 0.6699(3) 0.45865(16) 0.0232(5) Uani 1 1 d . . . . .
C3 C 0.6554(2) 0.6387(4) 0.52056(17) 0.0289(6) Uani 1 1 d . . . . .
H3 H 0.6633 0.6793 0.5790 0.035 Uiso 1 1 calc R U . . .
C4 C 0.7252(2) 0.5374(4) 0.47975(17) 0.0254(5) Uani 1 1 d . . . . .
C5 C 0.8275(3) 0.4606(5) 0.5129(2) 0.0352(7) Uani 1 1 d . . . . .
H5A H 0.8463 0.4996 0.5727 0.053 Uiso 1 1 calc R U . . .
H5B H 0.8840 0.4915 0.4747 0.053 Uiso 1 1 calc R U . . .
H5C H 0.8197 0.3401 0.5133 0.053 Uiso 1 1 calc R U . . .
C6 C 0.72105(19) 0.4103(3) 0.32848(15) 0.0182(4) Uani 1 1 d . . . . .
H6 H 0.7884 0.3576 0.3535 0.022 Uiso 1 1 calc R U . . .
C7 C 0.7500 0.5135(4) 0.2500 0.0165(6) Uani 1 2 d S T P . .
H7A H 0.6888 0.5857 0.2318 0.020 Uiso 0.5 1 calc R U P . .
H7B H 0.8112 0.5857 0.2682 0.020 Uiso 0.5 1 calc R U P . .
C8 C 0.3964(2) 0.1535(4) 0.1976(2) 0.0355(7) Uani 1 1 d . . . . .
H8A H 0.3729 0.0380 0.1962 0.053 Uiso 1 1 calc R U . . .
H8B H 0.4021 0.1934 0.1374 0.053 Uiso 1 1 calc R U . . .
H8C H 0.3445 0.2210 0.2268 0.053 Uiso 1 1 calc R U . . .
C9 C 0.5033(2) 0.1659(3) 0.24706(18) 0.0241(5) Uani 1 1 d . . . . .
C10 C 0.5617(2) 0.0409(4) 0.29294(19) 0.0274(6) Uani 1 1 d . . . . .
H10 H 0.5423 -0.0721 0.2976 0.033 Uiso 1 1 calc R U . . .
C11 C 0.6526(2) 0.1155(3) 0.32983(17) 0.0219(5) Uani 1 1 d . . . . .
C12 C 0.7427(3) 0.0446(4) 0.3851(2) 0.0325(6) Uani 1 1 d . . . . .
H12A H 0.7335 -0.0753 0.3895 0.049 Uiso 1 1 calc R U . . .
H12B H 0.7443 0.0937 0.4439 0.049 Uiso 1 1 calc R U . . .
H12C H 0.8099 0.0686 0.3584 0.049 Uiso 1 1 calc R U . . .
C13 C 0.5222(2) 0.8118(4) 0.08996(19) 0.0273(5) Uani 1 1 d . . . . .
C14 C 0.2957(2) 0.5801(4) 0.25438(18) 0.0290(5) Uani 0.5 1 d . . P . .
N14 N 0.2957(2) 0.5801(4) 0.25438(18) 0.0290(5) Uani 0.5 1 d . . P . .


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 C14 2.128(3) . ?
Ag1 N1 2.329(2) . ?
Ag1 N5 2.351(2) . ?
Ag1 N3 2.385(2) . ?
Ag2 C13 2.057(3) . ?
Ag2 C13 2.057(3) 3_675 ?
N1 C2 1.329(3) . ?
N1 N2 1.367(3) . ?
N2 C4 1.360(3) . ?
N2 C6 1.454(3) . ?
N3 C9 1.335(3) . ?
N3 N4 1.368(3) . ?
N4 C11 1.366(3) . ?
N4 C6 1.456(3) . ?
N5 C13 1.139(4) . ?
C1 C2 1.493(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.402(4) . ?
C3 C4 1.379(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.486(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.524(3) . ?
C6 H6 1.0000 . ?
C7 C6 1.524(3) 2_655 ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.500(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.408(4) . ?
C10 C11 1.379(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.483(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 N14 1.148(5) 2 ?
C14 C14 1.148(5) 2 ?

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
C14 Ag1 N1 129.61(9) . . ?
C14 Ag1 N5 109.93(10) . . ?
N1 Ag1 N5 108.42(8) . . ?
C14 Ag1 N3 120.78(9) . . ?
N1 Ag1 N3 80.73(8) . . ?
N5 Ag1 N3 101.91(9) . . ?
C13 Ag2 C13 180.0 . 3_675 ?
C2 N1 N2 105.2(2) . . ?
C2 N1 Ag1 127.28(18) . . ?
N2 N1 Ag1 126.45(15) . . ?
C4 N2 N1 112.0(2) . . ?
C4 N2 C6 127.6(2) . . ?
N1 N2 C6 120.31(19) . . ?
C9 N3 N4 105.3(2) . . ?
C9 N3 Ag1 122.58(17) . . ?
N4 N3 Ag1 121.35(16) . . ?
C11 N4 N3 111.8(2) . . ?
C11 N4 C6 128.0(2) . . ?
N3 N4 C6 120.1(2) . . ?
C13 N5 Ag1 150.7(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 110.7(2) . . ?
N1 C2 C1 120.8(2) . . ?
C3 C2 C1 128.5(2) . . ?
C4 C3 C2 106.4(2) . . ?
C4 C3 H3 126.8 . . ?
C2 C3 H3 126.8 . . ?
N2 C4 C3 105.7(2) . . ?
N2 C4 C5 123.3(3) . . ?
C3 C4 C5 131.0(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 N4 111.21(19) . . ?
N2 C6 C7 110.9(2) . . ?
N4 C6 C7 113.03(19) . . ?
N2 C6 H6 107.1 . . ?
N4 C6 H6 107.1 . . ?
C7 C6 H6 107.1 . . ?
C6 C7 C6 113.5(3) 2_655 . ?
C6 C7 H7A 108.9 2_655 . ?
C6 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 2_655 . ?
C6 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C10 110.6(2) . . ?
N3 C9 C8 120.9(3) . . ?
C10 C9 C8 128.5(3) . . ?
C11 C10 C9 106.2(2) . . ?
C11 C10 H10 126.9 . . ?
C9 C10 H10 126.9 . . ?
N4 C11 C10 106.0(2) . . ?
N4 C11 C12 123.9(3) . . ?
C10 C11 C12 130.1(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N5 C13 Ag2 176.0(3) . . ?
N14 C14 Ag1 175.5(3) 2 . ?
C14 C14 Ag1 175.5(3) 2 . ?

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 N1 N2 C4 -1.0(3) . . . . ?
Ag1 N1 N2 C4 -169.83(17) . . . . ?
C2 N1 N2 C6 176.0(2) . . . . ?
Ag1 N1 N2 C6 7.1(3) . . . . ?
C9 N3 N4 C11 0.2(3) . . . . ?
Ag1 N3 N4 C11 145.32(17) . . . . ?
C9 N3 N4 C6 -177.5(2) . . . . ?
Ag1 N3 N4 C6 -32.4(3) . . . . ?
N2 N1 C2 C3 1.5(3) . . . . ?
Ag1 N1 C2 C3 170.22(18) . . . . ?
N2 N1 C2 C1 -178.0(2) . . . . ?
Ag1 N1 C2 C1 -9.3(4) . . . . ?
N1 C2 C3 C4 -1.5(3) . . . . ?
C1 C2 C3 C4 178.0(3) . . . . ?
N1 N2 C4 C3 0.1(3) . . . . ?
C6 N2 C4 C3 -176.6(2) . . . . ?
N1 N2 C4 C5 179.3(3) . . . . ?
C6 N2 C4 C5 2.6(4) . . . . ?
C2 C3 C4 N2 0.8(3) . . . . ?
C2 C3 C4 C5 -178.3(3) . . . . ?
C4 N2 C6 N4 116.3(3) . . . . ?
N1 N2 C6 N4 -60.1(3) . . . . ?
C4 N2 C6 C7 -117.0(3) . . . . ?
N1 N2 C6 C7 66.6(3) . . . . ?
C11 N4 C6 N2 -101.5(3) . . . . ?
N3 N4 C6 N2 75.8(3) . . . . ?
C11 N4 C6 C7 133.0(2) . . . . ?
N3 N4 C6 C7 -49.7(3) . . . . ?
N2 C6 C7 C6 -172.8(2) . . . 2_655 ?
N4 C6 C7 C6 -47.09(15) . . . 2_655 ?
N4 N3 C9 C10 -0.7(3) . . . . ?
Ag1 N3 C9 C10 -145.26(19) . . . . ?
N4 N3 C9 C8 178.1(2) . . . . ?
Ag1 N3 C9 C8 33.5(3) . . . . ?
N3 C9 C10 C11 0.9(3) . . . . ?
C8 C9 C10 C11 -177.7(3) . . . . ?
N3 N4 C11 C10 0.4(3) . . . . ?
C6 N4 C11 C10 177.9(2) . . . . ?
N3 N4 C11 C12 179.7(2) . . . . ?
C6 N4 C11 C12 -2.8(4) . . . . ?
C9 C10 C11 N4 -0.7(3) . . . . ?
C9 C10 C11 C12 180.0(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.
;

_audit_block_code                Ag_C23H32N8_CN_uv063_behesti
_audit_creation_method           'APEX3 v2015.9-RC7'
_shelxl_version_number           ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H32 Ag3 N11'
_chemical_formula_sum            'C26 H32 Ag3 N11'
_chemical_formula_weight         822.23 #?# (Cohen, 1996)
_chemical_melting_point          ? #?# in K!

_cell_formula_units_Z            2 #?# adjust to _chemical_formula_[]

_exptl_crystal_density_diffrn    1.764
_exptl_crystal_F_000             812 #?# check!

