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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_063077face
_database_code_depnum_ccdc_archive 'CCDC 1888869'
loop_
_audit_author_name
_audit_author_address
'Luke Davis'
;Tufts University
United States of America
;
_audit_update_record             
;
2019-01-05 deposited with the CCDC.	2019-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H34 Au2 N4'
_chemical_formula_sum            'C20 H34 Au2 N4'
_chemical_formula_weight         724.45

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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   11.6913(8)
_cell_length_b                   10.8324(7)
_cell_length_c                   17.6336(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2233.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    430
_cell_measurement_theta_min      3.456
_cell_measurement_theta_max      27.341

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.094
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1360
_exptl_absorpt_coefficient_mu    13.134
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.75647
_exptl_absorpt_correction_T_max  0.87766
_exptl_absorpt_process_details   
'based on indexed crystal faces, Bruker SHELXTL97 (Sheldrick, 2014)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            36880
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         27.54
_reflns_number_total             2572
_reflns_number_gt                2306
_reflns_threshold_expression     >2sigma(I)

_computing_cell_refinement       'SAINT 8.37A (Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT 8.37A (Bruker-AXS, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0429P)²+2.5025P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00057(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2572
_refine_ls_number_parameters     123
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0240
_refine_ls_wR_factor_ref         0.0669
_refine_ls_wR_factor_gt          0.0656
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.048624(11) 0.047722(12) 0.568222(8) 0.01049(8) Uani 1 1 d . . .
N1 N -0.0604(3) -0.0696(3) 0.6193(2) 0.0115(6) Uani 1 1 d . . .
N2 N 0.1424(3) 0.1503(3) 0.49619(18) 0.0138(6) Uani 1 1 d . . .
C1 C 0.1314(3) 0.1362(4) 0.4226(2) 0.0160(8) Uani 1 1 d . . .
C4 C -0.0800(3) -0.0995(4) 0.7009(2) 0.0148(7) Uani 1 1 d . . .
C7 C 0.2277(3) 0.2507(4) 0.5114(2) 0.0171(8) Uani 1 1 d . . .
C8 C 0.1816(5) 0.3368(5) 0.5708(3) 0.0350(13) Uani 1 1 d . . .
H8A H 0.1134 0.3786 0.5512 0.052 Uiso 1 1 calc R . .
H8B H 0.2399 0.3983 0.5836 0.052 Uiso 1 1 calc R . .
H8C H 0.1613 0.2896 0.6162 0.052 Uiso 1 1 calc R . .
C3 C -0.1516(4) -0.2202(4) 0.6974(2) 0.0286(10) Uani 1 1 d . . .
H3A H -0.1013 -0.2936 0.6997 0.034 Uiso 1 1 calc R . .
H3B H -0.2066 -0.2239 0.7400 0.034 Uiso 1 1 calc R . .
C2 C -0.2130(4) -0.2146(4) 0.6231(3) 0.0274(10) Uani 1 1 d . . .
H2 H -0.2843 -0.1652 0.6311 0.033 Uiso 1 1 calc R . .
C6 C 0.0334(4) -0.1164(5) 0.7407(3) 0.0337(12) Uani 1 1 d . . .
H6A H 0.0775 -0.1808 0.7149 0.051 Uiso 1 1 calc R . .
H6B H 0.0199 -0.1408 0.7934 0.051 Uiso 1 1 calc R . .
H6C H 0.0761 -0.0387 0.7395 0.051 Uiso 1 1 calc R . .
C9 C 0.3413(4) 0.1944(5) 0.5383(3) 0.0379(13) Uani 1 1 d . . .
H9A H 0.3291 0.1506 0.5863 0.057 Uiso 1 1 calc R . .
H9B H 0.3976 0.2602 0.5458 0.057 Uiso 1 1 calc R . .
H9C H 0.3696 0.1363 0.5000 0.057 Uiso 1 1 calc R . .
C5 C -0.1477(5) 0.0060(4) 0.7377(3) 0.0330(11) Uani 1 1 d . . .
H5A H -0.1060 0.0837 0.7311 0.050 Uiso 1 1 calc R . .
H5B H -0.1572 -0.0109 0.7920 0.050 Uiso 1 1 calc R . .
H5C H -0.2230 0.0124 0.7137 0.050 Uiso 1 1 calc R . .
C10 C -0.2401(5) -0.3130(5) 0.5671(2) 0.0301(12) Uani 1 1 d . . .
H10A H -0.3190 -0.3440 0.5745 0.036 Uiso 1 1 calc R . .
H10B H -0.1861 -0.3830 0.5721 0.036 Uiso 1 1 calc R . .


_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
Au1 N2 2.013(3) . ?
Au1 N1 2.013(3) . ?
Au1 Au1 2.8550(3) 5_556 ?
N1 C1 1.324(5) 5_556 ?
N1 C4 1.492(5) . ?
N2 C1 1.314(5) . ?
N2 C7 1.499(4) . ?
C1 N1 1.324(5) 5_556 ?
C1 C2 1.510(5) 5_556 ?
C4 C6 1.510(6) . ?
C4 C5 1.534(6) . ?
C4 C3 1.554(5) . ?
C7 C8 1.503(6) . ?
C7 C9 1.536(6) . ?
C7 C10 1.547(6) 5_556 ?
C3 C2 1.495(6) . ?
C2 C10 1.487(6) . ?
C2 C1 1.510(5) 5_556 ?
C10 C7 1.547(6) 5_556 ?

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
N2 Au1 N1 167.44(13) . . ?
N2 Au1 Au1 83.40(9) . 5_556 ?
N1 Au1 Au1 84.04(10) . 5_556 ?
C1 N1 C4 108.9(3) 5_556 . ?
C1 N1 Au1 119.4(3) 5_556 . ?
C4 N1 Au1 131.7(3) . . ?
C1 N2 C7 109.0(3) . . ?
C1 N2 Au1 120.4(3) . . ?
C7 N2 Au1 130.6(3) . . ?
N2 C1 N1 132.5(4) . 5_556 ?
N2 C1 C2 113.6(3) . 5_556 ?
N1 C1 C2 113.9(3) 5_556 5_556 ?
N1 C4 C6 109.9(3) . . ?
N1 C4 C5 109.0(3) . . ?
C6 C4 C5 110.3(4) . . ?
N1 C4 C3 103.1(3) . . ?
C6 C4 C3 112.9(4) . . ?
C5 C4 C3 111.5(4) . . ?
N2 C7 C8 109.6(3) . . ?
N2 C7 C9 110.0(3) . . ?
C8 C7 C9 109.9(4) . . ?
N2 C7 C10 102.7(3) . 5_556 ?
C8 C7 C10 112.7(4) . 5_556 ?
C9 C7 C10 111.7(4) . 5_556 ?
C2 C3 C4 105.1(3) . . ?
C10 C2 C3 130.9(4) . . ?
C10 C2 C1 100.6(3) . 5_556 ?
C3 C2 C1 100.7(3) . 5_556 ?
C2 C10 C7 105.1(4) . 5_556 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.54
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.783
_refine_diff_density_min         -1.315
_refine_diff_density_rms         0.202
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2, C6H14'
####################################################################### 
# 
# 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_064082face
_database_code_depnum_ccdc_archive 'CCDC 1888870'
loop_
_audit_author_name
_audit_author_address
'Luke Davis'
;Tufts University
United States of America
;
_audit_update_record             
;
2019-01-05 deposited with the CCDC.	2019-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H68 Ag4 N8'
_chemical_formula_sum            'C40 H68 Ag4 N8'
_chemical_formula_weight         1092.492

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Fddd

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   11.3046(16)
_cell_length_b                   23.157(3)
_cell_length_c                   33.145(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8677(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    116
_cell_measurement_theta_min      3.695
_cell_measurement_theta_max      20.603

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.119
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.054
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4416
_exptl_absorpt_coefficient_mu    1.816
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.86229
_exptl_absorpt_correction_T_max  0.92193
_exptl_absorpt_process_details   
'based on indexed crystal faces, Bruker SHELXTL97 (Sheldrick, 2014)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            24771
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         25.68
_reflns_number_total             2070
_reflns_number_gt                1397
_reflns_threshold_expression     >2sigma(I)

_computing_cell_refinement       'SAINT 8.37A (Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT 8.37A (Bruker-AXS, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0140P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2070
_refine_ls_number_parameters     191
_refine_ls_number_restraints     229
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0201
_refine_ls_wR_factor_ref         0.0360
_refine_ls_wR_factor_gt          0.0325
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_restrained_S_all      0.882
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 1.1250 0.558146(11) 0.1250 0.02079(8) Uani 1 2 d S . .
Ag2 Ag 1.1250 0.6250 0.037200(8) 0.02141(8) Uani 1 2 d S . .
N1 N 0.95447(17) 0.54671(10) 0.10162(6) 0.0211(5) Uani 1 1 d . A .
N2 N 0.95768(17) 0.59048(9) 0.03611(6) 0.0214(5) Uani 1 1 d . A .
C1 C 0.9116(2) 0.56187(12) 0.06616(8) 0.0241(7) Uani 1 1 d D . .
C2 C 0.8627(2) 0.51058(11) 0.12270(8) 0.0264(6) Uani 1 1 d DU . .
C3 C 0.7795(4) 0.49241(19) 0.08731(12) 0.0265(12) Uani 0.752(6) 1 d PDU A 1
H3A H 0.8085 0.4568 0.0740 0.032 Uiso 0.752(6) 1 calc PR A 1
H3B H 0.6978 0.4858 0.0971 0.032 Uiso 0.752(6) 1 calc PR A 1
C4 C 0.7843(4) 0.5436(2) 0.05858(13) 0.0249(16) Uani 0.752(6) 1 d PDU A 1
H4 H 0.7286 0.5746 0.0677 0.030 Uiso 0.752(6) 1 calc PR A 1
C4B C 0.8034(10) 0.5266(6) 0.0553(3) 0.022(4) Uani 0.248(6) 1 d PDU A 2
H4Z H 0.8286 0.4890 0.0432 0.026 Uiso 0.248(6) 1 calc PR A 2
C5 C 0.7857(4) 0.54002(19) 0.01279(11) 0.0251(11) Uani 0.752(6) 1 d PDU A 1
H5A H 0.7061 0.5470 0.0013 0.030 Uiso 0.752(6) 1 calc PR A 1
H5B H 0.8151 0.5020 0.0035 0.030 Uiso 0.752(6) 1 calc PR A 1
C6 C 0.8730(3) 0.58936(11) 0.00144(7) 0.0256(6) Uani 1 1 d DU . .
C7 C 0.9208(5) 0.4596(2) 0.14300(17) 0.0410(15) Uani 0.752(6) 1 d PDU A 1
H7A H 0.9698 0.4388 0.1234 0.061 Uiso 0.752(6) 1 calc PR A 1
H7B H 0.8598 0.4336 0.1535 0.061 Uiso 0.752(6) 1 calc PR A 1
H7C H 0.9706 0.4732 0.1653 0.061 Uiso 0.752(6) 1 calc PR A 1
C8 C 0.7976(4) 0.5480(2) 0.15357(14) 0.0375(14) Uani 0.752(6) 1 d PDU A 1
H8A H 0.7444 0.5237 0.1696 0.056 Uiso 0.752(6) 1 calc PR A 1
H8B H 0.7515 0.5776 0.1395 0.056 Uiso 0.752(6) 1 calc PR A 1
H8C H 0.8553 0.5666 0.1714 0.056 Uiso 0.752(6) 1 calc PR A 1
C9 C 0.8096(5) 0.64672(19) -0.0051(2) 0.0347(15) Uani 0.752(6) 1 d PDU A 1
H9A H 0.7593 0.6551 0.0182 0.052 Uiso 0.752(6) 1 calc PR A 1
H9B H 0.7607 0.6443 -0.0295 0.052 Uiso 0.752(6) 1 calc PR A 1
H9C H 0.8682 0.6776 -0.0084 0.052 Uiso 0.752(6) 1 calc PR A 1
C10 C 0.9413(5) 0.5754(2) -0.03692(16) 0.0338(14) Uani 0.752(6) 1 d PDU A 1
H10A H 1.0023 0.6048 -0.0413 0.051 Uiso 0.752(6) 1 calc PR A 1
H10B H 0.8869 0.5749 -0.0599 0.051 Uiso 0.752(6) 1 calc PR A 1
H10C H 0.9788 0.5374 -0.0342 0.051 Uiso 0.752(6) 1 calc PR A 1
C3B C 0.7507(7) 0.5161(7) 0.0965(3) 0.023(3) Uani 0.248(6) 1 d PDU A 2
H3B1 H 0.7031 0.4803 0.0970 0.028 Uiso 0.248(6) 1 calc PR A 2
H3B2 H 0.7009 0.5490 0.1052 0.028 Uiso 0.248(6) 1 calc PR A 2
C5B C 0.7596(7) 0.5662(5) 0.0225(4) 0.022(3) Uani 0.248(6) 1 d PDU A 2
H5B1 H 0.7130 0.5984 0.0341 0.026 Uiso 0.248(6) 1 calc PR A 2
H5B2 H 0.7093 0.5449 0.0031 0.026 Uiso 0.248(6) 1 calc PR A 2
C7B C 0.8971(15) 0.4467(4) 0.1254(5) 0.040(4) Uani 0.248(6) 1 d PDU A 2
H7B1 H 0.9798 0.4434 0.1341 0.060 Uiso 0.248(6) 1 calc PR A 2
H7B2 H 0.8876 0.4285 0.0989 0.060 Uiso 0.248(6) 1 calc PR A 2
H7B3 H 0.8460 0.4272 0.1451 0.060 Uiso 0.248(6) 1 calc PR A 2
C8B C 0.8510(12) 0.5314(6) 0.1661(2) 0.029(4) Uani 0.248(6) 1 d PDU A 2
H8B1 H 0.7871 0.5102 0.1795 0.044 Uiso 0.248(6) 1 calc PR A 2
H8B2 H 0.8330 0.5727 0.1663 0.044 Uiso 0.248(6) 1 calc PR A 2
H8B3 H 0.9255 0.5245 0.1804 0.044 Uiso 0.248(6) 1 calc PR A 2
C9B C 0.8596(14) 0.6519(4) -0.0115(6) 0.034(4) Uani 0.248(6) 1 d PDU A 2
H9B1 H 0.8353 0.6753 0.0118 0.051 Uiso 0.248(6) 1 calc PR A 2
H9B2 H 0.7995 0.6547 -0.0327 0.051 Uiso 0.248(6) 1 calc PR A 2
H9B3 H 0.9354 0.6662 -0.0218 0.051 Uiso 0.248(6) 1 calc PR A 2
C10B C 0.9176(17) 0.5505(6) -0.0320(5) 0.037(5) Uani 0.248(6) 1 d PDU A 2
H10D H 1.0002 0.5600 -0.0380 0.055 Uiso 0.248(6) 1 calc PR A 2
H10E H 0.8693 0.5561 -0.0562 0.055 Uiso 0.248(6) 1 calc PR A 2
H10F H 0.9123 0.5101 -0.0233 0.055 Uiso 0.248(6) 1 calc PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.094(2) 11_654 ?
Ag1 N1 2.094(2) . ?
Ag1 Ag1 3.0963(7) 14_655 ?
Ag1 Ag2 3.2964(5) . ?
Ag1 Ag2 3.2964(5) 11_654 ?
Ag2 N2 2.054(2) 14_655 ?
Ag2 N2 2.054(2) . ?
Ag2 Ag1 3.2964(4) 14_655 ?
N1 C1 1.319(3) . ?
N1 C2 1.505(3) . ?
N2 C1 1.305(3) . ?
N2 C6 1.496(3) . ?
C1 C4B 1.514(8) . ?
C1 C4 1.520(4) . ?
C2 C7 1.510(4) . ?
C2 C8B 1.522(7) . ?
C2 C8 1.529(4) . ?
C2 C7B 1.533(8) . ?
C2 C3B 1.541(7) . ?
C2 C3 1.561(4) . ?
C3 C4 1.522(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.520(5) . ?
C4 H4 1.0000 . ?
C4B C5B 1.507(8) . ?
C4B C3B 1.508(8) . ?
C4B H4Z 1.0000 . ?
C5 C6 1.555(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C10B 1.514(7) . ?
C6 C9B 1.518(8) . ?
C6 C10 1.522(4) . ?
C6 C9 1.525(4) . ?
C6 C5B 1.555(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C5B H5B1 0.9900 . ?
C5B H5B2 0.9900 . ?
C7B H7B1 0.9800 . ?
C7B H7B2 0.9800 . ?
C7B H7B3 0.9800 . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
C9B H9B1 0.9800 . ?
C9B H9B2 0.9800 . ?
C9B H9B3 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?

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 165.47(12) 11_654 . ?
N1 Ag1 Ag1 97.26(6) 11_654 14_655 ?
N1 Ag1 Ag1 97.26(6) . 14_655 ?
N1 Ag1 Ag2 112.71(6) 11_654 . ?
N1 Ag1 Ag2 74.50(6) . . ?
Ag1 Ag1 Ag2 61.988(7) 14_655 . ?
N1 Ag1 Ag2 74.50(6) 11_654 11_654 ?
N1 Ag1 Ag2 112.71(6) . 11_654 ?
Ag1 Ag1 Ag2 61.986(7) 14_655 11_654 ?
Ag2 Ag1 Ag2 123.974(13) . 11_654 ?
N2 Ag2 N2 177.98(12) 14_655 . ?
N2 Ag2 Ag1 80.37(6) 14_655 14_655 ?
N2 Ag2 Ag1 101.44(6) . 14_655 ?
N2 Ag2 Ag1 101.44(6) 14_655 . ?
N2 Ag2 Ag1 80.37(6) . . ?
Ag1 Ag2 Ag1 56.024(13) 14_655 . ?
C1 N1 C2 107.9(2) . . ?
C1 N1 Ag1 129.37(17) . . ?
C2 N1 Ag1 122.23(16) . . ?
C1 N2 C6 108.8(2) . . ?
C1 N2 Ag2 123.51(17) . . ?
C6 N2 Ag2 127.57(17) . . ?
N2 C1 N1 131.9(2) . . ?
N2 C1 C4B 114.6(5) . . ?
N1 C1 C4B 111.4(4) . . ?
N2 C1 C4 113.1(3) . . ?
N1 C1 C4 114.9(3) . . ?
C4B C1 C4 17.6(7) . . ?
N1 C2 C7 110.0(3) . . ?
N1 C2 C8B 108.8(5) . . ?
C7 C2 C8B 82.2(6) . . ?
N1 C2 C8 109.1(3) . . ?
C7 C2 C8 110.7(3) . . ?
C8B C2 C8 31.5(5) . . ?
N1 C2 C7B 112.9(7) . . ?
C7 C2 C7B 26.9(6) . . ?
C8B C2 C7B 105.7(8) . . ?
C8 C2 C7B 129.0(7) . . ?
N1 C2 C3B 105.0(5) . . ?
C7 C2 C3B 132.4(6) . . ?
C8B C2 C3B 115.8(6) . . ?
C8 C2 C3B 86.3(5) . . ?
C7B C2 C3B 108.8(8) . . ?
N1 C2 C3 102.5(2) . . ?
C7 C2 C3 112.7(3) . . ?
C8B C2 C3 138.0(5) . . ?
C8 C2 C3 111.5(3) . . ?
C7B C2 C3 86.4(6) . . ?
C3B C2 C3 26.3(5) . . ?
C4 C3 C2 103.8(3) . . ?
C4 C3 H3A 111.0 . . ?
C2 C3 H3A 111.0 . . ?
C4 C3 H3B 111.0 . . ?
C2 C3 H3B 111.0 . . ?
H3A C3 H3B 109.0 . . ?
C1 C4 C5 99.8(3) . . ?
C1 C4 C3 98.5(3) . . ?
C5 C4 C3 125.6(5) . . ?
C1 C4 H4 110.3 . . ?
C5 C4 H4 110.3 . . ?
C3 C4 H4 110.3 . . ?
C5B C4B C3B 128.3(13) . . ?
C5B C4B C1 96.2(8) . . ?
C3B C4B C1 101.0(8) . . ?
C5B C4B H4Z 109.6 . . ?
C3B C4B H4Z 109.6 . . ?
C1 C4B H4Z 109.6 . . ?
C4 C5 C6 102.0(3) . . ?
C4 C5 H5A 111.4 . . ?
C6 C5 H5A 111.4 . . ?
C4 C5 H5B 111.4 . . ?
C6 C5 H5B 111.4 . . ?
H5A C5 H5B 109.2 . . ?
N2 C6 C10B 111.0(9) . . ?
N2 C6 C9B 105.3(7) . . ?
C10B C6 C9B 113.3(10) . . ?
N2 C6 C10 108.7(3) . . ?
C10B C6 C10 25.0(6) . . ?
C9B C6 C10 91.0(8) . . ?
N2 C6 C9 113.3(3) . . ?
C10B C6 C9 124.8(8) . . ?
C9B C6 C9 23.3(6) . . ?
C10 C6 C9 107.7(4) . . ?
N2 C6 C5B 100.9(5) . . ?
C10B C6 C5B 113.5(7) . . ?
C9B C6 C5B 111.9(8) . . ?
C10 C6 C5B 136.1(6) . . ?
C9 C6 C5B 88.7(5) . . ?
N2 C6 C5 103.5(2) . . ?
C10B C6 C5 87.2(6) . . ?
C9B C6 C5 134.9(7) . . ?
C10 C6 C5 111.6(3) . . ?
C9 C6 C5 112.1(3) . . ?
C5B C6 C5 27.8(4) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
C4B C3B C2 101.5(7) . . ?
C4B C3B H3B1 111.5 . . ?
C2 C3B H3B1 111.5 . . ?
C4B C3B H3B2 111.5 . . ?
C2 C3B H3B2 111.5 . . ?
H3B1 C3B H3B2 109.3 . . ?
C4B C5B C6 105.2(7) . . ?
C4B C5B H5B1 110.7 . . ?
C6 C5B H5B1 110.7 . . ?
C4B C5B H5B2 110.7 . . ?
C6 C5B H5B2 110.7 . . ?
H5B1 C5B H5B2 108.8 . . ?
C2 C7B H7B1 109.5 . . ?
C2 C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C2 C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
C2 C8B H8B1 109.5 . . ?
C2 C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C2 C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C6 C9B H9B1 109.5 . . ?
C6 C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C6 C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C6 C10B H10D 109.5 . . ?
C6 C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C6 C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.069
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2, C6H14'
