# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_yu
_database_code_depnum_ccdc_archive 'CCDC 1444287'
_audit_update_record             
;
2015-12-25 deposited with the CCDC.
2016-09-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H10 N O2, Ag I2'
_chemical_formula_sum            'C8 H10 Ag I2 N O2'
_chemical_formula_weight         513.84

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   R3c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'

_cell_length_a                   31.866(3)
_cell_length_b                   31.866(3)
_cell_length_c                   6.8364(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     6011.8(9)
_cell_formula_units_Z            18
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1391
_cell_measurement_theta_min      3.5490
_cell_measurement_theta_max      24.5810

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4212
_exptl_absorpt_coefficient_mu    6.109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4818
_exptl_absorpt_correction_T_max  0.8380
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0710
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4677
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.38
_diffrn_reflns_theta_max         25.99
_reflns_number_total             2157
_reflns_number_gt                1772
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    '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)+(0.0343P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(6)
_refine_ls_number_reflns         2157
_refine_ls_number_parameters     129
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.0814
_refine_ls_wR_factor_gt          0.0751
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.18321(3) 0.36847(4) 0.82589(16) 0.0767(3) Uani 1 1 d . . .
I1 I 0.15818(4) 0.42251(4) 1.07935(9) 0.0857(3) Uani 1 1 d . . .
I2 I 0.20912(3) 0.31035(3) 1.07143(8) 0.05764(19) Uani 1 1 d . . .
N1 N 0.2188(4) 0.2458(4) 0.5110(12) 0.063(2) Uani 1 1 d U . .
O1 O 0.0778(4) 0.0869(4) 0.3370(17) 0.115(3) Uani 1 1 d U . .
O2 O 0.0465(4) 0.1348(4) 0.4097(15) 0.102(3) Uani 1 1 d U . .
C1 C 0.2662(5) 0.2870(5) 0.5614(19) 0.094(4) Uani 1 1 d U . .
H1A H 0.2664 0.3167 0.5343 0.141 Uiso 1 1 calc R . .
H1B H 0.2909 0.2857 0.4850 0.141 Uiso 1 1 calc R . .
H1C H 0.2725 0.2856 0.6979 0.141 Uiso 1 1 calc R . .
C2 C 0.2166(5) 0.2062(5) 0.4327(17) 0.070(3) Uani 1 1 d U . .
H2 H 0.2448 0.2053 0.4084 0.084 Uiso 1 1 calc R . .
C3 C 0.1795(4) 0.2485(4) 0.5494(15) 0.060(3) Uani 1 1 d U . .
H3 H 0.1825 0.2767 0.6030 0.072 Uiso 1 1 calc R . .
C4 C 0.1349(5) 0.2104(5) 0.5109(15) 0.069(3) Uani 1 1 d U . .
H4 H 0.1075 0.2124 0.5401 0.083 Uiso 1 1 calc R . .
C5 C 0.1722(5) 0.1670(5) 0.3884(16) 0.071(3) Uani 1 1 d U . .
H5 H 0.1703 0.1395 0.3319 0.085 Uiso 1 1 calc R . .
C6 C 0.1301(4) 0.1685(4) 0.4285(15) 0.062(3) Uani 1 1 d U . .
C7 C 0.0831(6) 0.1260(6) 0.3861(17) 0.078(4) Uani 1 1 d U . .
C8 C -0.0033(6) 0.0941(7) 0.365(3) 0.139(7) Uani 1 1 d U . .
H8A H -0.0127 0.0986 0.2365 0.209 Uiso 1 1 calc R . .
H8B H -0.0257 0.0936 0.4596 0.209 Uiso 1 1 calc R . .
H8C H -0.0034 0.0639 0.3693 0.209 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.0807(7) 0.0868(7) 0.0685(5) -0.0008(5) 0.0007(5) 0.0463(7)
I1 0.1364(9) 0.0991(7) 0.0503(4) -0.0058(4) -0.0076(4) 0.0805(7)
I2 0.0568(4) 0.0668(5) 0.0497(3) -0.0019(3) -0.0047(3) 0.0312(4)
N1 0.076(6) 0.068(6) 0.053(4) 0.007(4) 0.001(4) 0.042(5)
O1 0.126(7) 0.095(7) 0.124(7) -0.006(5) -0.007(6) 0.056(6)
O2 0.083(6) 0.107(7) 0.109(5) 0.002(5) -0.007(5) 0.043(5)
C1 0.091(8) 0.098(8) 0.094(7) 0.002(6) -0.003(6) 0.047(7)
C2 0.080(7) 0.079(7) 0.067(6) 0.006(5) 0.007(5) 0.052(6)
C3 0.078(7) 0.059(6) 0.051(5) 0.000(4) 0.009(5) 0.041(5)
C4 0.074(7) 0.075(7) 0.072(6) 0.010(5) 0.003(5) 0.048(6)
C5 0.095(8) 0.070(7) 0.065(5) -0.004(5) 0.010(5) 0.055(6)
C6 0.077(7) 0.059(6) 0.052(5) 0.015(4) 0.008(5) 0.035(5)
C7 0.093(8) 0.081(7) 0.064(6) 0.008(5) 0.009(6) 0.045(6)
C8 0.132(11) 0.130(10) 0.140(10) -0.009(8) 0.005(8) 0.053(8)

_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 I1 2.8245(13) . ?
Ag1 I1 2.8351(13) 5_554 ?
Ag1 I2 2.9056(12) 5_554 ?
Ag1 I2 2.9085(12) . ?
I1 Ag1 2.8351(13) 5 ?
I2 Ag1 2.9056(12) 5 ?
N1 C3 1.324(13) . ?
N1 C2 1.339(14) . ?
N1 C1 1.463(16) . ?
O1 C7 1.218(16) . ?
O2 C7 1.338(16) . ?
O2 C8 1.497(18) . ?
C2 C5 1.373(16) . ?
C3 C4 1.355(15) . ?
C4 C6 1.385(16) . ?
C5 C6 1.394(17) . ?
C6 C7 1.462(17) . ?

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
I1 Ag1 I1 116.36(5) . 5_554 ?
I1 Ag1 I2 108.54(4) . 5_554 ?
I1 Ag1 I2 106.70(4) 5_554 5_554 ?
I1 Ag1 I2 106.91(4) . . ?
I1 Ag1 I2 105.48(4) 5_554 . ?
I2 Ag1 I2 113.00(4) 5_554 . ?
Ag1 I1 Ag1 74.33(3) . 5 ?
Ag1 I2 Ag1 72.03(2) 5 . ?
C3 N1 C2 122.3(11) . . ?
C3 N1 C1 118.8(11) . . ?
C2 N1 C1 118.9(11) . . ?
C7 O2 C8 116.7(13) . . ?
N1 C2 C5 119.5(11) . . ?
N1 C3 C4 120.3(11) . . ?
C3 C4 C6 120.3(12) . . ?
C2 C5 C6 119.6(11) . . ?
C4 C6 C5 118.0(12) . . ?
C4 C6 C7 122.9(12) . . ?
C5 C6 C7 119.1(12) . . ?
O1 C7 O2 124.0(15) . . ?
O1 C7 C6 123.9(14) . . ?
O2 C7 C6 112.1(13) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.099
####################################################################### 
# 
# 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_yu
_database_code_depnum_ccdc_archive 'CCDC 1444288'
_audit_update_record             
;
2015-12-25 deposited with the CCDC.
2016-09-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H10 N O2, Ag3 I4 '
_chemical_formula_sum            'C8 H10 Ag3 I4 N O2'
_chemical_formula_weight         983.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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                   16.1876(15)
_cell_length_b                   14.4160(10)
_cell_length_c                   17.2781(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.022(12)
_cell_angle_gamma                90.00
_cell_volume                     3653.6(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2140
_cell_measurement_theta_min      3.1030
_cell_measurement_theta_max      29.2160

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3472
_exptl_absorpt_coefficient_mu    9.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3172
_exptl_absorpt_correction_T_max  0.4365
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0710
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7964
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.83
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3595
_reflns_number_gt                2734
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    '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)+(0.0651P)²+40.2086P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3595
_refine_ls_number_parameters     165
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1465
_refine_ls_wR_factor_gt          0.1318
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.20768(8) 0.21163(8) 0.40515(8) 0.0677(3) Uani 1 1 d . . .
Ag2 Ag 0.03258(8) 0.35957(8) 0.35009(7) 0.0637(3) Uani 1 1 d . . .
Ag3 Ag 0.09885(8) 0.43618(10) 0.54170(8) 0.0747(4) Uani 1 1 d . . .
I1 I 0.22058(5) 0.03498(6) 0.34756(6) 0.0551(3) Uani 1 1 d . . .
I2 I 0.15468(5) 0.34307(6) 0.26893(5) 0.0528(2) Uani 1 1 d . . .
I3 I 0.09525(5) 0.23497(5) 0.49391(5) 0.0448(2) Uani 1 1 d . . .
I4 I 0.03585(5) 0.55156(5) 0.39370(5) 0.0461(2) Uani 1 1 d . . .
N1 N 0.2928(6) 0.2025(7) 0.1729(6) 0.043(2) Uani 1 1 d . . .
O2 O 0.0534(6) 0.0296(7) -0.0553(5) 0.058(2) Uani 1 1 d . . .
O1 O 0.0527(6) 0.1642(7) -0.1214(6) 0.069(3) Uani 1 1 d . . .
C1 C 0.3693(8) 0.2389(10) 0.2532(8) 0.057(3) Uani 1 1 d . . .
H1A H 0.4266 0.2181 0.2556 0.086 Uiso 1 1 calc R . .
H1B H 0.3620 0.2164 0.3022 0.086 Uiso 1 1 calc R . .
H1C H 0.3678 0.3055 0.2528 0.086 Uiso 1 1 calc R . .
C2 C 0.2795(7) 0.1125(9) 0.1598(7) 0.047(3) Uani 1 1 d . . .
H2 H 0.3170 0.0709 0.2007 0.056 Uiso 1 1 calc R . .
C3 C 0.2403(8) 0.2655(9) 0.1158(7) 0.049(3) Uani 1 1 d . . .
H3 H 0.2510 0.3286 0.1265 0.059 Uiso 1 1 calc R . .
C4 C 0.2102(7) 0.0797(8) 0.0857(7) 0.044(3) Uani 1 1 d . . .
H4 H 0.2002 0.0162 0.0772 0.052 Uiso 1 1 calc R . .
C5 C 0.1708(8) 0.2352(9) 0.0414(7) 0.048(3) Uani 1 1 d . . .
H5 H 0.1332 0.2781 0.0020 0.057 Uiso 1 1 calc R . .
C6 C 0.1562(7) 0.1413(8) 0.0247(7) 0.044(3) Uani 1 1 d . . .
C7 C 0.0817(7) 0.1145(9) -0.0604(7) 0.046(3) Uani 1 1 d . . .
C8 C -0.0199(9) -0.0062(12) -0.1346(9) 0.075(4) Uani 1 1 d . . .
H8A H -0.0693 0.0374 -0.1554 0.112 Uiso 1 1 calc R . .
H8B H -0.0413 -0.0645 -0.1231 0.112 Uiso 1 1 calc R . .
H8C H 0.0033 -0.0150 -0.1769 0.112 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.0831(8) 0.0540(7) 0.0740(7) -0.0009(6) 0.0411(6) 0.0095(6)
Ag2 0.0681(7) 0.0627(7) 0.0602(6) -0.0034(5) 0.0270(5) 0.0026(5)
Ag3 0.0620(7) 0.0904(9) 0.0686(7) 0.0078(7) 0.0246(5) 0.0009(6)
I1 0.0476(5) 0.0421(5) 0.0694(6) -0.0113(4) 0.0188(4) -0.0007(3)
I2 0.0490(5) 0.0573(5) 0.0554(5) 0.0124(4) 0.0252(4) 0.0162(4)
I3 0.0459(4) 0.0427(4) 0.0477(4) -0.0025(3) 0.0217(3) -0.0016(3)
I4 0.0480(4) 0.0395(4) 0.0516(5) -0.0045(3) 0.0221(3) -0.0032(3)
N1 0.033(5) 0.056(7) 0.037(5) -0.005(4) 0.013(4) 0.003(4)
O2 0.050(5) 0.069(6) 0.048(5) 0.004(4) 0.016(4) -0.008(4)
O1 0.065(6) 0.082(7) 0.047(5) 0.018(5) 0.012(4) 0.006(5)
C1 0.040(6) 0.076(9) 0.052(7) -0.004(7) 0.017(5) 0.004(6)
C2 0.035(6) 0.050(8) 0.050(7) 0.009(6) 0.014(5) 0.012(5)
C3 0.055(7) 0.041(7) 0.054(7) 0.009(6) 0.025(6) 0.015(6)
C4 0.047(6) 0.033(6) 0.050(6) 0.009(5) 0.019(5) 0.010(5)
C5 0.056(7) 0.046(7) 0.035(6) 0.008(5) 0.013(5) 0.021(6)
C6 0.040(6) 0.053(8) 0.047(6) 0.021(5) 0.025(5) 0.023(5)
C7 0.039(6) 0.054(8) 0.046(7) -0.001(6) 0.018(5) -0.003(5)
C8 0.055(8) 0.084(11) 0.070(9) 0.000(9) 0.012(7) -0.021(8)

_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 I1 2.7739(14) . ?
Ag1 I3 2.8528(13) . ?
Ag1 I2 2.8563(14) . ?
Ag1 I3 3.0173(15) 7_556 ?
Ag1 Ag1 3.169(2) 7_556 ?
Ag1 Ag2 3.3477(16) . ?
Ag2 I4 2.8631(14) . ?
Ag2 I2 2.8637(14) 2 ?
Ag2 I2 2.8766(14) . ?
Ag2 I3 2.8807(14) . ?
Ag2 Ag2 3.161(2) 2 ?
Ag2 Ag3 3.2134(18) . ?
Ag3 I1 2.7652(15) 7_556 ?
Ag3 I4 2.8444(14) 5_566 ?
Ag3 I4 2.8530(15) . ?
Ag3 I3 3.0097(16) . ?
I1 Ag3 2.7652(15) 7_556 ?
I2 Ag2 2.8637(14) 2 ?
I3 Ag1 3.0173(15) 7_556 ?
I4 Ag3 2.8444(14) 5_566 ?
N1 C2 1.318(15) . ?
N1 C3 1.346(14) . ?
N1 C1 1.510(15) . ?
O2 C7 1.322(14) . ?
O2 C8 1.475(15) . ?
O1 C7 1.193(14) . ?
C2 C4 1.381(16) . ?
C3 C5 1.373(16) . ?
C4 C6 1.374(14) . ?
C5 C6 1.383(17) . ?
C6 C7 1.506(16) . ?

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
I1 Ag1 I3 117.58(5) . . ?
I1 Ag1 I2 110.82(5) . . ?
I3 Ag1 I2 109.10(4) . . ?
I1 Ag1 I3 102.71(4) . 7_556 ?
I3 Ag1 I3 114.72(4) . 7_556 ?
I2 Ag1 I3 100.52(4) . 7_556 ?
I1 Ag1 Ag1 128.77(6) . 7_556 ?
I3 Ag1 Ag1 59.86(4) . 7_556 ?
I2 Ag1 Ag1 117.93(6) . 7_556 ?
I3 Ag1 Ag1 54.85(4) 7_556 7_556 ?
I1 Ag1 Ag2 131.76(5) . . ?
I3 Ag1 Ag2 54.66(3) . . ?
I2 Ag1 Ag2 54.55(3) . . ?
I3 Ag1 Ag2 124.25(5) 7_556 . ?
Ag1 Ag1 Ag2 90.87(5) 7_556 . ?
I4 Ag2 I2 99.52(4) . 2 ?
I4 Ag2 I2 105.56(4) . . ?
I2 Ag2 I2 112.33(4) 2 . ?
I4 Ag2 I3 114.53(4) . . ?
I2 Ag2 I3 116.57(5) 2 . ?
I2 Ag2 I3 107.76(4) . . ?
I4 Ag2 Ag2 104.39(3) . 2 ?
I2 Ag2 Ag2 56.79(4) 2 2 ?
I2 Ag2 Ag2 56.40(4) . 2 ?
I3 Ag2 Ag2 140.96(3) . 2 ?
I4 Ag2 Ag3 55.64(4) . . ?
I2 Ag2 Ag3 123.99(5) 2 . ?
I2 Ag2 Ag3 122.13(5) . . ?
I3 Ag2 Ag3 58.89(4) . . ?
Ag2 Ag2 Ag3 159.86(3) 2 . ?
I4 Ag2 Ag1 128.45(5) . . ?
I2 Ag2 Ag1 131.53(5) 2 . ?
I2 Ag2 Ag1 53.99(3) . . ?
I3 Ag2 Ag1 53.89(3) . . ?
Ag2 Ag2 Ag1 99.29(4) 2 . ?
Ag3 Ag2 Ag1 93.01(4) . . ?
I1 Ag3 I4 118.72(5) 7_556 5_566 ?
I1 Ag3 I4 113.89(5) 7_556 . ?
I4 Ag3 I4 105.83(4) 5_566 . ?
I1 Ag3 I3 103.11(4) 7_556 . ?
I4 Ag3 I3 103.79(4) 5_566 . ?
I4 Ag3 I3 110.97(5) . . ?
I1 Ag3 Ag2 123.99(5) 7_556 . ?
I4 Ag3 Ag2 116.63(5) 5_566 . ?
I4 Ag3 Ag2 55.94(3) . . ?
I3 Ag3 Ag2 55.03(3) . . ?
Ag3 I1 Ag1 80.31(4) 7_556 . ?
Ag1 I2 Ag2 120.31(4) . 2 ?
Ag1 I2 Ag2 71.46(4) . . ?
Ag2 I2 Ag2 66.82(4) 2 . ?
Ag1 I3 Ag2 71.45(4) . . ?
Ag1 I3 Ag3 108.57(4) . . ?
Ag2 I3 Ag3 66.08(4) . . ?
Ag1 I3 Ag1 65.28(4) . 7_556 ?
Ag2 I3 Ag1 103.89(4) . 7_556 ?
Ag3 I3 Ag1 72.69(3) . 7_556 ?
Ag3 I4 Ag3 74.17(4) 5_566 . ?
Ag3 I4 Ag2 103.38(4) 5_566 . ?
Ag3 I4 Ag2 68.41(4) . . ?
C2 N1 C3 122.1(10) . . ?
C2 N1 C1 120.7(10) . . ?
C3 N1 C1 117.2(10) . . ?
C7 O2 C8 115.3(10) . . ?
N1 C2 C4 120.4(10) . . ?
N1 C3 C5 119.0(11) . . ?
C6 C4 C2 119.6(11) . . ?
C3 C5 C6 120.4(10) . . ?
C4 C6 C5 118.4(11) . . ?
C4 C6 C7 124.8(11) . . ?
C5 C6 C7 116.8(10) . . ?
O1 C7 O2 126.6(12) . . ?
O1 C7 C6 124.1(12) . . ?
O2 C7 C6 109.2(10) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.917
_refine_diff_density_min         -2.055
_refine_diff_density_rms         0.289
