# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_vv091
_database_code_depnum_ccdc_archive 'CCDC 1833877'
_audit_update_record             
;
2018-03-30 deposited with the CCDC.
2018-06-11 downloaded from the CCDC.
;

_audit_creation_date             2017-02-15T08:49:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C12 H3 Ag N6'
_chemical_formula_moiety         'C12 H3 Ag N6'
_chemical_formula_weight         339.07

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   36.9518(10)
_cell_length_b                   3.83030(10)
_cell_length_c                   20.8394(6)
_cell_angle_alpha                90
_cell_angle_beta                 119.6870(10)
_cell_angle_gamma                90
_cell_volume                     2562.39(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9987
_cell_measurement_theta_min      3.0829
_cell_measurement_theta_max      28.3553

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       platelet
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1312

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.566
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.6351
_exptl_absorpt_correction_T_max  0.7457

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'rotating anode generator'
_diffrn_source_type              'Bruker TXS'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'mix of omega and phi scans'
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.025
_diffrn_reflns_number            13444
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.083
_diffrn_reflns_theta_max         28.355
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             3183
_reflns_number_gt                2776
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_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_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0386P)²+3.5846P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3183
_refine_ls_number_parameters     173
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.025
_refine_ls_wR_factor_ref         0.0753
_refine_ls_wR_factor_gt          0.0706
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.106

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'

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
C1AN C 0.28187(9) 0.4353(9) 0.1582(2) 0.0453(8) Uani 1 1 d . . . . .
H1A1 H 0.2672 0.5364 0.1822 0.068 Uiso 1 1 calc R U . . .
H1A2 H 0.278 0.1815 0.1547 0.068 Uiso 1 1 calc R U . . .
H1A3 H 0.2706 0.5341 0.1085 0.068 Uiso 1 1 calc R U . . .
C2AN C 0.32609(8) 0.5155(7) 0.20156(15) 0.0298(6) Uani 1 1 d . . . . .
N10 N 0.36046(7) 0.5801(6) 0.23551(13) 0.0310(5) Uani 1 1 d . . . . .
C1 C 0.57095(7) 0.4721(6) 0.44495(12) 0.0168(4) Uani 1 1 d . . . . .
C2 C 0.59482(8) 0.3128(6) 0.41700(13) 0.0181(4) Uani 1 1 d . . . . .
C3 C 0.63645(8) 0.3011(6) 0.47369(13) 0.0186(5) Uani 1 1 d . . . . .
C4 C 0.63872(7) 0.4544(6) 0.53704(12) 0.0186(4) Uani 1 1 d . . . . .
C5 C 0.59840(7) 0.5608(6) 0.51907(12) 0.0161(4) Uani 1 1 d . . . . .
C6 C 0.52740(8) 0.5360(6) 0.40528(12) 0.0190(4) Uani 1 1 d . . . . .
C7 C 0.57908(8) 0.1832(6) 0.34402(14) 0.0206(5) Uani 1 1 d . . . . .
C8 C 0.67012(8) 0.1505(7) 0.46789(14) 0.0238(5) Uani 1 1 d . . . . .
C9 C 0.67547(8) 0.5031(7) 0.60721(14) 0.0243(5) Uani 1 1 d . . . . .
C10 C 0.58740(8) 0.7343(5) 0.56753(14) 0.0187(5) Uani 1 1 d . . . . .
N1 N 0.49224(7) 0.5846(6) 0.37302(12) 0.0257(4) Uani 1 1 d . . . . .
N2 N 0.56720(7) 0.0779(6) 0.28563(12) 0.0287(5) Uani 1 1 d . . . . .
N3 N 0.69633(7) 0.0203(6) 0.46262(14) 0.0337(5) Uani 1 1 d . . . . .
N4 N 0.70448(7) 0.5445(7) 0.66356(13) 0.0361(5) Uani 1 1 d . . . . .
N5 N 0.57888(7) 0.8754(6) 0.60652(12) 0.0247(4) Uani 1 1 d . . . . .
Ag01 Ag 0.42561(2) 0.77765(5) 0.30544(2) 0.02236(8) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1AN C2AN 1.455(4) . ?
C2AN N10 1.134(3) . ?
N10 Ag01 2.240(2) . ?
C1 C5 1.407(3) . ?
C1 C2 1.414(3) . ?
C1 C6 1.420(3) . ?
C2 C3 1.401(3) . ?
C2 C7 1.422(3) . ?
C3 C4 1.409(3) . ?
C3 C8 1.430(3) . ?
C4 C5 1.405(3) . ?
C4 C9 1.432(3) . ?
C5 C10 1.426(3) . ?
C6 N1 1.144(3) . ?
C7 N2 1.143(3) . ?
C8 N3 1.142(3) . ?
C9 N4 1.143(3) . ?
C10 N5 1.142(3) . ?
N1 Ag01 2.271(2) . ?
N2 Ag01 2.344(2) 2_645 ?
N5 Ag01 2.337(2) 5_676 ?
Ag01 N5 2.337(2) 5_676 ?
Ag01 N2 2.344(2) 2_665 ?

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
N10 C2AN C1AN 179.5(3) . . ?
C2AN N10 Ag01 172.2(2) . . ?
C5 C1 C2 107.4(2) . . ?
C5 C1 C6 126.2(2) . . ?
C2 C1 C6 126.4(2) . . ?
C3 C2 C1 108.4(2) . . ?
C3 C2 C7 126.0(2) . . ?
C1 C2 C7 125.7(2) . . ?
C2 C3 C4 107.9(2) . . ?
C2 C3 C8 125.4(2) . . ?
C4 C3 C8 126.7(2) . . ?
C5 C4 C3 107.9(2) . . ?
C5 C4 C9 125.4(2) . . ?
C3 C4 C9 126.7(2) . . ?
C4 C5 C1 108.40(19) . . ?
C4 C5 C10 125.7(2) . . ?
C1 C5 C10 125.9(2) . . ?
N1 C6 C1 179.4(3) . . ?
N2 C7 C2 178.7(3) . . ?
N3 C8 C3 177.8(3) . . ?
N4 C9 C4 179.0(3) . . ?
N5 C10 C5 179.4(3) . . ?
C6 N1 Ag01 169.7(2) . . ?
C7 N2 Ag01 153.8(2) . 2_645 ?
C10 N5 Ag01 168.3(2) . 5_676 ?
N10 Ag01 N1 141.19(9) . . ?
N10 Ag01 N5 103.39(8) . 5_676 ?
N1 Ag01 N5 100.08(8) . 5_676 ?
N10 Ag01 N2 98.93(8) . 2_665 ?
N1 Ag01 N2 98.00(8) . 2_665 ?
N5 Ag01 N2 115.93(8) 5_676 2_665 ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# 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_rei4b
_database_code_depnum_ccdc_archive 'CCDC 1833878'
_audit_update_record             
;
2018-03-30 deposited with the CCDC.
2018-06-11 downloaded from the CCDC.
;

_audit_creation_date             2018-03-28T15:01:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C10 Ag N5'
_chemical_formula_moiety         'C10 Ag N5'
_chemical_formula_weight         298.02

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.8270(10)
_cell_length_b                   11.5780(10)
_cell_length_c                   12.151(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.450(10)
_cell_angle_gamma                90
_cell_volume                     950.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    33
_cell_measurement_theta_min      7.25
_cell_measurement_theta_max      15

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       cube
_exptl_crystal_colour            dark-yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    2.084
_exptl_crystal_F_000             568

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.094
_exptl_absorpt_correction_type   Psi-Scan
_exptl_absorpt_correction_T_min  0.31
_exptl_absorpt_correction_T_max  0.34

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'SYNTEX R3'
_diffrn_measurement_method       Omega-Scan
_diffrn_standards_number         2
_diffrn_standards_interval_count 48
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.1168
_diffrn_reflns_number            3717
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.443
_diffrn_reflns_theta_max         30.005
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_Friedel_coverage         0
_reflns_number_total             2775
_reflns_number_gt                1378
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'SHELXTL-PLUS 4.11/V'
_computing_data_reduction        'SHELXTL-PLUS 4.11/V'
_computing_structure_solution    'SHELXTL-PLUS 4.11/V'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0292P)²+2.0926P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2775
_refine_ls_number_parameters     145
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1608
_refine_ls_R_factor_gt           0.0655
_refine_ls_wR_factor_ref         0.12
_refine_ls_wR_factor_gt          0.0958
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.108
_refine_diff_density_min         -1.288
_refine_diff_density_rms         0.143

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
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'

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
Ag Ag 0.11131(8) 0.37050(6) 0.76084(5) 0.0483(2) Uani 1 1 d . . . . .
N1 N 1.1003(8) 0.7846(5) 0.6715(5) 0.0433(15) Uani 1 1 d . . . . .
N2 N 0.7978(10) 0.4734(6) 0.7605(5) 0.0568(19) Uani 1 1 d . . . . .
N3 N 0.1937(9) 0.4814(6) 0.6071(5) 0.0476(16) Uani 1 1 d . . . . .
N4 N 0.1102(9) 0.7610(6) 0.3658(5) 0.0533(18) Uani 1 1 d . . . . .
N5 N 0.6914(10) 0.9688(6) 0.4059(6) 0.064(2) Uani 1 1 d . . . . .
C1 C 0.7469(9) 0.7256(5) 0.5911(5) 0.0288(15) Uani 1 1 d . . . . .
C2 C 0.6478(8) 0.6294(6) 0.6276(4) 0.0269(13) Uani 1 1 d . . . . .
C3 C 0.4534(9) 0.6301(6) 0.5692(5) 0.0314(14) Uani 1 1 d . . . . .
C4 C 0.4322(9) 0.7241(6) 0.4973(5) 0.0320(15) Uani 1 1 d . . . . .
C5 C 0.6146(9) 0.7836(5) 0.5093(5) 0.0302(15) Uani 1 1 d . . . . .
C6 C 0.9443(10) 0.7604(6) 0.6333(5) 0.0340(16) Uani 1 1 d . . . . .
C7 C 0.7304(9) 0.5437(6) 0.7028(6) 0.0347(16) Uani 1 1 d . . . . .
C8 C 0.3075(10) 0.5479(6) 0.5875(5) 0.0324(15) Uani 1 1 d . . . . .
C9 C 0.2542(10) 0.7492(6) 0.4232(6) 0.0380(17) Uani 1 1 d . . . . .
C10 C 0.6567(10) 0.8870(7) 0.4527(6) 0.0430(18) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Ag N1 2.250(6) 2_646 ?
Ag N3 2.400(6) . ?
Ag N2 2.450(7) 1_455 ?
Ag N4 2.507(6) 3_566 ?
Ag N5 2.566(7) 4_576 ?
N1 C6 1.133(8) . ?
N1 Ag 2.250(6) 2_656 ?
N2 C7 1.127(8) . ?
N2 Ag 2.450(7) 1_655 ?
N3 C8 1.144(8) . ?
N4 C9 1.127(8) . ?
N4 Ag 2.507(6) 3_566 ?
N5 C10 1.147(9) . ?
N5 Ag 2.566(7) 4_675 ?
C1 C2 1.408(9) . ?
C1 C5 1.411(8) . ?
C1 C6 1.427(9) . ?
C2 C7 1.409(9) . ?
C2 C3 1.410(8) . ?
C3 C4 1.390(9) . ?
C3 C8 1.418(9) . ?
C4 C5 1.412(8) . ?
C4 C9 1.432(9) . ?
C5 C10 1.431(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 Ag N3 103.2(2) 2_646 . ?
N1 Ag N2 158.9(2) 2_646 1_455 ?
N3 Ag N2 92.5(2) . 1_455 ?
N1 Ag N4 111.9(2) 2_646 3_566 ?
N3 Ag N4 92.1(2) . 3_566 ?
N2 Ag N4 81.2(2) 1_455 3_566 ?
N1 Ag N5 89.0(2) 2_646 4_576 ?
N3 Ag N5 95.5(2) . 4_576 ?
N2 Ag N5 75.3(2) 1_455 4_576 ?
N4 Ag N5 155.5(2) 3_566 4_576 ?
C6 N1 Ag 168.1(6) . 2_656 ?
C7 N2 Ag 129.0(6) . 1_655 ?
C8 N3 Ag 140.0(6) . . ?
C9 N4 Ag 134.4(6) . 3_566 ?
C10 N5 Ag 154.2(6) . 4_675 ?
C2 C1 C5 108.1(5) . . ?
C2 C1 C6 125.6(6) . . ?
C5 C1 C6 126.3(6) . . ?
C7 C2 C1 126.6(5) . . ?
C7 C2 C3 126.0(6) . . ?
C1 C2 C3 107.3(6) . . ?
C4 C3 C2 108.9(6) . . ?
C4 C3 C8 127.8(6) . . ?
C2 C3 C8 123.2(6) . . ?
C3 C4 C5 108.0(5) . . ?
C3 C4 C9 123.7(6) . . ?
C5 C4 C9 128.3(6) . . ?
C1 C5 C4 107.7(5) . . ?
C1 C5 C10 125.7(6) . . ?
C4 C5 C10 126.5(6) . . ?
N1 C6 C1 176.4(8) . . ?
N2 C7 C2 178.1(8) . . ?
N3 C8 C3 177.0(7) . . ?
N4 C9 C4 175.0(8) . . ?
N5 C10 C5 178.9(8) . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# 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 1833879'
_audit_update_record             
;
2018-04-24 deposited with the CCDC.
2018-06-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 Ag2 N10 '
_chemical_formula_sum            'C20 Ag2 N10 '
_chemical_formula_weight         596.04

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      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 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'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.726(13)
_cell_length_b                   18.821(10)
_cell_length_c                   11.243(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2904(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    253(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      17.6
_cell_measurement_theta_max      21.3

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow

_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_F_000             1136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          1.000
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    1.370
_shelx_estimated_absorpt_T_min   0.341
_shelx_estimated_absorpt_T_max   0.726
_exptl_absorpt_correction_T_min  0.3643
_exptl_absorpt_correction_T_max  0.3747
_exptl_absorpt_correction_T_ave  0.3702
_exptl_crystal_size_rad          0.5000

_diffrn_ambient_temperature      253(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'SYNTEX R3'
_diffrn_measurement_method       omega-2theta-scan
_diffrn_standards_number         2
_diffrn_standards_interval_count 98
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0

_diffrn_reflns_number            5703
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.110
_diffrn_reflns_theta_max         25.066
_diffrn_reflns_theta_full        25.066
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5128
_reflns_number_gt                4689
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.760
_reflns_Friedel_fraction_max     0.987
_reflns_Friedel_fraction_full    0.988

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       Siemens
_computing_cell_refinement       Siemens
_computing_data_reduction        'XDISK (Siemens, 1990)'

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0596P)²+0.1472P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1914 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(19)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5128
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0839
_refine_ls_wR_factor_gt          0.0809
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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
C10 C 0.5842(4) 0.7436(3) 0.8001(5) 0.0423(13) Uani 1 1 d . . . . .
C11 C 0.5537(3) 0.7054(2) 0.9025(5) 0.0358(10) Uani 1 1 d . . . . .
C12 C 0.5855(4) 0.7420(3) 1.0036(5) 0.0377(12) Uani 1 1 d . . . . .
C13 C 0.6372(4) 0.8036(3) 0.9649(5) 0.0439(13) Uani 1 1 d . . . . .
C14 C 0.6369(4) 0.8029(3) 0.8381(5) 0.0420(13) Uani 1 1 d . . . . .
C15 C 0.5642(4) 0.7260(3) 0.6801(5) 0.0433(13) Uani 1 1 d . . . . .
C16 C 0.4992(4) 0.6414(3) 0.9020(5) 0.0434(11) Uani 1 1 d . . . . .
C17 C 0.5651(4) 0.7237(3) 1.1255(4) 0.0385(12) Uani 1 1 d . . . . .
C18 C 0.6824(5) 0.8564(3) 1.0345(6) 0.0519(16) Uani 1 1 d . . . . .
C19 C 0.6810(5) 0.8563(4) 0.7685(6) 0.0558(17) Uani 1 1 d . . . . .
C21 C 0.3279(3) 0.4582(2) 0.4015(5) 0.0355(10) Uani 1 1 d . . . . .
C22 C 0.2967(4) 0.4222(3) 0.2991(5) 0.0371(12) Uani 1 1 d . . . . .
C23 C 0.2443(4) 0.3620(3) 0.3328(4) 0.0403(13) Uani 1 1 d . . . . .
C24 C 0.2428(4) 0.3596(3) 0.4593(5) 0.0384(12) Uani 1 1 d . . . . .
C25 C 0.2954(4) 0.4188(3) 0.5021(5) 0.0367(12) Uani 1 1 d . . . . .
C26 C 0.3824(4) 0.5217(3) 0.4073(5) 0.0414(11) Uani 1 1 d . . . . .
C27 C 0.3150(5) 0.4422(3) 0.1786(5) 0.0443(14) Uani 1 1 d . . . . .
C28 C 0.2002(5) 0.3106(4) 0.2574(5) 0.0499(14) Uani 1 1 d . . . . .
C29 C 0.1949(4) 0.3078(3) 0.5265(5) 0.0476(14) Uani 1 1 d . . . . .
C30 C 0.3136(4) 0.4361(3) 0.6222(5) 0.0399(12) Uani 1 1 d . . . . .
N11 N 0.5473(4) 0.7118(3) 0.5828(4) 0.0533(13) Uani 1 1 d . . . . .
N12 N 0.4565(4) 0.5899(3) 0.9003(6) 0.0609(13) Uani 1 1 d . . . . .
N13 N 0.5458(4) 0.7095(3) 1.2198(4) 0.0511(13) Uani 1 1 d . . . . .
N14 N 0.7192(5) 0.9013(3) 1.0856(6) 0.0705(17) Uani 1 1 d . . . . .
N15 N 0.7146(6) 0.8998(4) 0.7116(6) 0.085(2) Uani 1 1 d . . . . .
N21 N 0.4253(3) 0.5730(2) 0.4124(6) 0.0529(12) Uani 1 1 d . . . . .
N22 N 0.3289(5) 0.4580(3) 0.0813(5) 0.0568(14) Uani 1 1 d . . . . .
N23 N 0.1667(6) 0.2695(4) 0.1977(7) 0.084(2) Uani 1 1 d . . . . .
N24 N 0.1547(5) 0.2621(3) 0.5784(5) 0.0628(16) Uani 1 1 d . . . . .
N25 N 0.3286(4) 0.4505(3) 0.7197(5) 0.0513(13) Uani 1 1 d . . . . .
Ag01 Ag 0.48037(3) 0.68703(2) 0.39956(4) 0.04743(14) Uani 1 1 d . . . . .
Ag02 Ag 0.33408(3) 0.50478(2) -0.10356(4) 0.05182(14) Uani 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
C10 C14 1.397(8) . ?
C10 C11 1.420(8) . ?
C10 C15 1.416(8) . ?
C11 C12 1.399(8) . ?
C11 C16 1.418(7) . ?
C12 C13 1.428(8) . ?
C12 C17 1.441(7) . ?
C13 C18 1.409(8) . ?
C13 C14 1.426(7) . ?
C14 C19 1.411(9) . ?
C15 N11 1.150(8) . ?
C16 N12 1.133(7) . ?
C17 N13 1.125(7) . ?
C18 N14 1.138(8) . ?
C19 N15 1.137(9) . ?
C21 C22 1.403(8) . ?
C21 C26 1.412(7) . ?
C21 C25 1.423(7) . ?
C22 C23 1.395(8) . ?
C22 C27 1.428(8) . ?
C23 C24 1.423(7) . ?
C23 C28 1.422(8) . ?
C24 C29 1.397(8) . ?
C24 C25 1.413(8) . ?
C25 C30 1.412(8) . ?
C26 N21 1.133(7) . ?
C27 N22 1.149(8) . ?
C28 N23 1.122(9) . ?
C29 N24 1.176(8) . ?
C30 N25 1.147(7) . ?
N11 Ag01 2.303(5) . ?
N12 Ag02 2.322(5) 1_556 ?
N13 Ag01 2.252(5) 1_556 ?
N14 Ag02 2.378(6) 4_566 ?
N21 Ag01 2.279(5) . ?
N22 Ag02 2.259(5) . ?
N24 Ag01 2.345(6) 3_546 ?
N25 Ag02 2.236(5) 1_556 ?
Ag01 N13 2.252(5) 1_554 ?
Ag01 N24 2.345(6) 3_556 ?
Ag02 N25 2.236(5) 1_554 ?
Ag02 N12 2.322(5) 1_554 ?
Ag02 N14 2.378(6) 4_466 ?

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 C10 C11 108.0(5) . . ?
C14 C10 C15 125.4(5) . . ?
C11 C10 C15 126.6(5) . . ?
C12 C11 C10 108.5(4) . . ?
C12 C11 C16 125.9(5) . . ?
C10 C11 C16 125.6(5) . . ?
C11 C12 C13 107.9(5) . . ?
C11 C12 C17 126.5(5) . . ?
C13 C12 C17 125.5(5) . . ?
C18 C13 C12 128.5(5) . . ?
C18 C13 C14 124.3(6) . . ?
C12 C13 C14 107.2(5) . . ?
C10 C14 C19 128.4(5) . . ?
C10 C14 C13 108.4(5) . . ?
C19 C14 C13 123.2(6) . . ?
N11 C15 C10 179.6(7) . . ?
N12 C16 C11 179.0(6) . . ?
N13 C17 C12 177.6(6) . . ?
N14 C18 C13 176.5(7) . . ?
N15 C19 C14 178.6(9) . . ?
C22 C21 C26 127.4(5) . . ?
C22 C21 C25 107.8(4) . . ?
C26 C21 C25 124.8(5) . . ?
C23 C22 C21 109.0(4) . . ?
C23 C22 C27 124.2(5) . . ?
C21 C22 C27 126.7(5) . . ?
C22 C23 C24 107.8(5) . . ?
C22 C23 C28 127.7(5) . . ?
C24 C23 C28 124.6(6) . . ?
C29 C24 C25 127.4(5) . . ?
C29 C24 C23 124.7(5) . . ?
C25 C24 C23 107.9(5) . . ?
C24 C25 C30 126.7(5) . . ?
C24 C25 C21 107.5(5) . . ?
C30 C25 C21 125.8(5) . . ?
N21 C26 C21 179.4(7) . . ?
N22 C27 C22 179.3(8) . . ?
N23 C28 C23 179.0(8) . . ?
N24 C29 C24 176.9(6) . . ?
N25 C30 C25 179.6(7) . . ?
C15 N11 Ag01 168.0(5) . . ?
C16 N12 Ag02 164.8(5) . 1_556 ?
C17 N13 Ag01 169.9(5) . 1_556 ?
C18 N14 Ag02 152.6(6) . 4_566 ?
C26 N21 Ag01 166.3(5) . . ?
C27 N22 Ag02 169.0(6) . . ?
C29 N24 Ag01 149.7(6) . 3_546 ?
C30 N25 Ag02 164.4(5) . 1_556 ?
N13 Ag01 N21 111.5(2) 1_554 . ?
N13 Ag01 N11 127.29(19) 1_554 . ?
N21 Ag01 N11 105.4(2) . . ?
N13 Ag01 N24 107.3(2) 1_554 3_556 ?
N21 Ag01 N24 107.4(2) . 3_556 ?
N11 Ag01 N24 95.7(2) . 3_556 ?
N25 Ag02 N22 129.70(18) 1_554 . ?
N25 Ag02 N12 110.9(2) 1_554 1_554 ?
N22 Ag02 N12 105.9(2) . 1_554 ?
N25 Ag02 N14 113.1(2) 1_554 4_466 ?
N22 Ag02 N14 101.0(2) . 4_466 ?
N12 Ag02 N14 88.0(2) 1_554 4_466 ?

_refine_diff_density_max         0.514
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.070



