# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_P61
_database_code_depnum_ccdc_archive 'CCDC 994785'
_audit_update_record             
;
2015-12-17 deposited with the CCDC.
2016-01-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H15 Ag2 N3 O6'
_chemical_formula_weight         561.05

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'
Ag Ag -0.8971 1.1015 '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'

_space_group_crystal_system      hexagonal
_space_group_IT_number           178
_space_group_name_H-M_alt        'P 61 2 2'
_space_group_name_Hall           'P 61 2 (0 0 5)'

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

_cell_length_a                   16.5478(10)
_cell_length_b                   16.5478(12)
_cell_length_c                   12.4353(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2949.0(4)
_cell_formula_units_Z            6
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4477
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      28.31

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1644
_exptl_absorpt_coefficient_mu    2.028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28961
_diffrn_reflns_av_R_equivalents  0.0849
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.28
_diffrn_reflns_theta_max         27.48
_reflns_number_total             2260
_reflns_number_gt                2040
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.0811P)²+9.2223P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(10)
_refine_ls_number_reflns         2260
_refine_ls_number_parameters     128
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_ref         0.1542
_refine_ls_wR_factor_gt          0.1504
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_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 0.65222(3) 0.34778(3) 0.4167 0.0540(3) Uani 1 2 d S . .
Ag2 Ag 0.39649(3) 0.60351(3) 0.4167 0.0404(2) Uani 1 2 d S . .
N1 N 0.5740(3) 0.4260(3) 0.4167 0.038(2) Uani 1 2 d S . .
N2 N 0.4784(3) 0.5216(3) 0.4167 0.0336(18) Uani 1 2 d S . .
N3 N 0.0000 0.1821(7) 0.3333 0.089(5) Uani 1 2 d S . .
O1 O 0.1880(4) 0.5971(4) 0.3056(4) 0.0413(12) Uani 1 1 d . . .
O2 O 0.2418(4) 0.5132(4) 0.3862(5) 0.0493(15) Uani 1 1 d . . .
O3 O 0.0697(6) 0.1817(6) 0.3663(11) 0.108(4) Uani 1 1 d . . .
C1 C 0.0000 0.4350(6) 0.3333 0.0270(19) Uani 1 2 d S . .
H1 H 0.0000 0.4924 0.3333 0.032 Uiso 1 2 calc SR . .
C2 C 0.0839(5) 0.4346(5) 0.3410(6) 0.0329(15) Uani 1 1 d . . .
C3 C 0.0832(6) 0.3518(6) 0.3437(7) 0.0417(17) Uani 1 1 d . . .
H3 H 0.1397 0.3507 0.3525 0.050 Uiso 1 1 calc R . .
C4 C 0.0000 0.2704(7) 0.3333 0.047(3) Uani 1 2 d S . .
C5 C 0.1788(5) 0.5239(5) 0.3451(6) 0.0348(16) Uani 1 1 d . . .
C6 C 0.3338(6) 0.3847(6) 0.4755(8) 0.047(2) Uani 1 1 d . . .
H6A H 0.3287 0.3876 0.5538 0.071 Uiso 1 1 calc R . .
H6B H 0.3023 0.3193 0.4525 0.071 Uiso 1 1 calc R . .
H6C H 0.3045 0.4167 0.4408 0.071 Uiso 1 1 calc R . .
C7 C 0.4375(8) 0.2843(7) 0.4711(8) 0.057(3) Uani 1 1 d . . .
H7A H 0.4063 0.2461 0.4078 0.085 Uiso 1 1 calc R . .
H7B H 0.3913 0.2713 0.5277 0.085 Uiso 1 1 calc R . .
H7C H 0.4843 0.2694 0.4974 0.085 Uiso 1 1 calc R . .
C8 C 0.4820(6) 0.3809(6) 0.4427(5) 0.0376(18) Uani 1 1 d . . .
C9 C 0.4342(6) 0.4311(6) 0.4445(6) 0.0362(16) 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
Ag1 N1 2.241(8) . ?
Ag1 O1 2.411(5) 2_655 ?
Ag1 O1 2.411(5) 8_655 ?
Ag1 Ag2 2.9142(7) 6_554 ?
Ag1 Ag2 2.9142(7) 2_655 ?
Ag2 O2 2.260(5) 10_665 ?
Ag2 O2 2.260(5) . ?
Ag2 N2 2.348(8) . ?
Ag2 Ag1 2.9142(7) 6_564 ?
Ag2 Ag1 2.9142(7) 2 ?
N1 C8 1.358(10) . ?
N1 C8 1.358(10) 10_665 ?
N2 C9 1.343(9) . ?
N2 C9 1.343(9) 10_665 ?
N3 O3 1.228(9) 8 ?
N3 O3 1.228(9) . ?
N3 C4 1.462(16) . ?
O1 C5 1.244(10) . ?
O1 Ag1 2.411(5) 6_564 ?
O2 C5 1.250(10) . ?
C1 C2 1.394(9) 8 ?
C1 C2 1.394(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.366(12) . ?
C2 C5 1.527(10) . ?
C3 C4 1.368(10) . ?
C3 H3 0.9500 . ?
C4 C3 1.368(10) 8 ?
C6 C9 1.491(12) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.430(12) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.404(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 O1 125.81(15) . 2_655 ?
N1 Ag1 O1 125.81(15) . 8_655 ?
O1 Ag1 O1 108.4(3) 2_655 8_655 ?
N1 Ag1 Ag2 116.911(14) . 6_554 ?
O1 Ag1 Ag2 62.02(13) 2_655 6_554 ?
O1 Ag1 Ag2 86.53(14) 8_655 6_554 ?
N1 Ag1 Ag2 116.911(14) . 2_655 ?
O1 Ag1 Ag2 86.53(14) 2_655 2_655 ?
O1 Ag1 Ag2 62.02(12) 8_655 2_655 ?
Ag2 Ag1 Ag2 126.18(3) 6_554 2_655 ?
O2 Ag2 O2 131.8(3) 10_665 . ?
O2 Ag2 N2 114.11(16) 10_665 . ?
O2 Ag2 N2 114.11(16) . . ?
O2 Ag2 Ag1 74.11(17) 10_665 6_564 ?
O2 Ag2 Ag1 73.04(15) . 6_564 ?
N2 Ag2 Ag1 133.800(12) . 6_564 ?
O2 Ag2 Ag1 73.04(15) 10_665 2 ?
O2 Ag2 Ag1 74.11(17) . 2 ?
N2 Ag2 Ag1 133.800(12) . 2 ?
Ag1 Ag2 Ag1 92.40(2) 6_564 2 ?
C8 N1 C8 120.5(9) . 10_665 ?
C8 N1 Ag1 119.7(4) . . ?
C8 N1 Ag1 119.7(4) 10_665 . ?
C9 N2 C9 120.7(9) . 10_665 ?
C9 N2 Ag2 119.6(4) . . ?
C9 N2 Ag2 119.6(4) 10_665 . ?
O3 N3 O3 123.3(14) 8 . ?
O3 N3 C4 118.4(7) 8 . ?
O3 N3 C4 118.4(7) . . ?
C5 O1 Ag1 109.3(5) . 6_564 ?
C5 O2 Ag2 136.4(5) . . ?
C2 C1 C2 119.8(10) 8 . ?
C2 C1 H1 120.1 8 . ?
C2 C1 H1 120.1 . . ?
C3 C2 C1 119.8(7) . . ?
C3 C2 C5 117.3(7) . . ?
C1 C2 C5 122.9(7) . . ?
C2 C3 C4 119.0(8) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C3 122.5(12) 8 . ?
C3 C4 N3 118.7(6) 8 . ?
C3 C4 N3 118.7(6) . . ?
O1 C5 O2 126.5(7) . . ?
O1 C5 C2 119.7(7) . . ?
O2 C5 C2 113.8(7) . . ?
C9 C6 H6A 109.5 . . ?
C9 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C9 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C9 119.2(8) . . ?
N1 C8 C7 118.8(7) . . ?
C9 C8 C7 121.9(8) . . ?
N2 C9 C8 120.1(8) . . ?
N2 C9 C6 119.1(7) . . ?
C8 C9 C6 120.8(8) . . ?

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
O1 Ag1 N1 C8 -4.8(4) 2_655 . . . ?
O1 Ag1 N1 C8 175.2(4) 8_655 . . . ?
Ag2 Ag1 N1 C8 68.8(3) 6_554 . . . ?
Ag2 Ag1 N1 C8 -111.2(3) 2_655 . . . ?
O1 Ag1 N1 C8 175.2(4) 2_655 . . 10_665 ?
O1 Ag1 N1 C8 -4.8(4) 8_655 . . 10_665 ?
Ag2 Ag1 N1 C8 -111.2(3) 6_554 . . 10_665 ?
Ag2 Ag1 N1 C8 68.8(3) 2_655 . . 10_665 ?
O2 Ag2 N2 C9 152.2(4) 10_665 . . . ?
O2 Ag2 N2 C9 -27.8(4) . . . . ?
Ag1 Ag2 N2 C9 -117.0(3) 6_564 . . . ?
Ag1 Ag2 N2 C9 63.0(3) 2 . . . ?
O2 Ag2 N2 C9 -27.8(4) 10_665 . . 10_665 ?
O2 Ag2 N2 C9 152.2(4) . . . 10_665 ?
Ag1 Ag2 N2 C9 63.0(3) 6_564 . . 10_665 ?
Ag1 Ag2 N2 C9 -117.0(3) 2 . . 10_665 ?
O2 Ag2 O2 C5 29.4(7) 10_665 . . . ?
N2 Ag2 O2 C5 -150.6(7) . . . . ?
Ag1 Ag2 O2 C5 -19.6(8) 6_564 . . . ?
Ag1 Ag2 O2 C5 78.0(8) 2 . . . ?
C2 C1 C2 C3 -1.6(5) 8 . . . ?
C2 C1 C2 C5 177.4(7) 8 . . . ?
C1 C2 C3 C4 3.2(10) . . . . ?
C5 C2 C3 C4 -175.9(6) . . . . ?
C2 C3 C4 C3 -1.6(5) . . . 8 ?
C2 C3 C4 N3 178.4(5) . . . . ?
O3 N3 C4 C3 16.2(8) 8 . . 8 ?
O3 N3 C4 C3 -163.8(8) . . . 8 ?
O3 N3 C4 C3 -163.8(8) 8 . . . ?
O3 N3 C4 C3 16.2(8) . . . . ?
Ag1 O1 C5 O2 24.0(10) 6_564 . . . ?
Ag1 O1 C5 C2 -153.0(5) 6_564 . . . ?
Ag2 O2 C5 O1 0.1(13) . . . . ?
Ag2 O2 C5 C2 177.3(5) . . . . ?
C3 C2 C5 O1 154.3(7) . . . . ?
C1 C2 C5 O1 -24.8(10) . . . . ?
C3 C2 C5 O2 -23.1(10) . . . . ?
C1 C2 C5 O2 157.8(6) . . . . ?
C8 N1 C8 C9 -1.2(5) 10_665 . . . ?
Ag1 N1 C8 C9 178.8(5) . . . . ?
C8 N1 C8 C7 -179.1(8) 10_665 . . . ?
Ag1 N1 C8 C7 0.9(8) . . . . ?
C9 N2 C9 C8 -1.3(5) 10_665 . . . ?
Ag2 N2 C9 C8 178.7(5) . . . . ?
C9 N2 C9 C6 179.6(8) 10_665 . . . ?
Ag2 N2 C9 C6 -0.4(8) . . . . ?
N1 C8 C9 N2 2.5(10) . . . . ?
C7 C8 C9 N2 -179.7(7) . . . . ?
N1 C8 C9 C6 -178.3(6) . . . . ?
C7 C8 C9 C6 -0.5(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.131
####################################################################### 
# 
# 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_P65
_database_code_depnum_ccdc_archive 'CCDC 1436589'
_audit_update_record             
;
2015-12-17 deposited with the CCDC.
2016-01-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H15 Ag2 N3 O6'
_chemical_formula_weight         561.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 65 2 2'


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

_cell_length_a                   16.5272(5)
_cell_length_b                   16.5272(5)
_cell_length_c                   12.7024(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     3004.79(17)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2215
_cell_measurement_theta_min      4.6390
_cell_measurement_theta_max      63.9960

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1644
_exptl_absorpt_coefficient_mu    16.013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.23016
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5850
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.65
_diffrn_reflns_theta_max         64.30
_reflns_number_total             1682
_reflns_number_gt                1458
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.0910P)²+4.6564P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_number_reflns         1682
_refine_ls_number_parameters     128
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1525
_refine_ls_wR_factor_gt          0.1433
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.112
_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 0.65138(3) 0.34862(3) 0.5833 0.0788(5) Uani 1 2 d S . .
Ag2 Ag 0.39580(3) 0.60420(3) 0.5833 0.0589(4) Uani 1 2 d S . .
N1 N 0.5721(3) 0.4279(3) 0.5833 0.046(2) Uani 1 2 d S . .
N2 N 0.4768(3) 0.5232(3) 0.5833 0.041(2) Uani 1 2 d S . .
N3 N 0.8168(9) 1.0000 0.5000 0.112(7) Uani 1 2 d S . .
O1 O 0.4011(5) 0.8123(4) 0.4709(6) 0.0583(16) Uani 1 1 d . . .
O2 O 0.4847(5) 0.7586(4) 0.5519(7) 0.070(2) Uani 1 1 d . . .
O3 O 0.8172(8) 0.9307(8) 0.5347(15) 0.157(6) Uani 1 1 d . . .
C1 C 0.5637(7) 1.0000 0.5000 0.035(2) Uani 1 2 d S . .
H1 H 0.5074 1.0000 0.5000 0.042 Uiso 1 2 calc SR . .
C2 C 0.5624(6) 0.9160(6) 0.5073(7) 0.0397(18) Uani 1 1 d . . .
C3 C 0.6445(7) 0.9162(7) 0.5100(9) 0.058(2) Uani 1 1 d . . .
H3 H 0.6453 0.8607 0.5185 0.069 Uiso 1 1 calc R . .
C4 C 0.7268(9) 1.0000 0.5000 0.063(4) Uani 1 2 d S . .
C5 C 0.4730(7) 0.8215(6) 0.5107(7) 0.047(2) Uani 1 1 d . . .
C6 C 0.3334(8) 0.3875(8) 0.5256(12) 0.072(3) Uani 1 1 d . . .
H6A H 0.3051 0.4201 0.5572 0.108 Uiso 1 1 calc R . .
H6B H 0.3013 0.3236 0.5487 0.108 Uiso 1 1 calc R . .
H6C H 0.3292 0.3895 0.4504 0.108 Uiso 1 1 calc R . .
C7 C 0.4358(9) 0.2838(8) 0.5297(11) 0.077(3) Uani 1 1 d . . .
H7A H 0.4823 0.2691 0.5065 0.116 Uiso 1 1 calc R . .
H7B H 0.3914 0.2704 0.4742 0.116 Uiso 1 1 calc R . .
H7C H 0.4043 0.2468 0.5904 0.116 Uiso 1 1 calc R . .
C8 C 0.4814(7) 0.3843(7) 0.5573(7) 0.047(2) Uani 1 1 d . . .
C9 C 0.4324(6) 0.4324(6) 0.5572(7) 0.044(2) 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
Ag1 N1 2.269(9) . ?
Ag1 O1 2.422(6) 7_666 ?
Ag1 O1 2.422(6) 6 ?
Ag1 Ag2 2.9416(7) 2_654 ?
Ag1 Ag2 2.9416(7) 6 ?
Ag2 O2 2.254(6) . ?
Ag2 O2 2.254(6) 10_666 ?
Ag2 N2 2.319(8) . ?
Ag2 Ag1 2.9416(7) 2_554 ?
Ag2 Ag1 2.9416(7) 6_565 ?
N1 C8 1.340(11) . ?
N1 C8 1.340(11) 10_666 ?
N2 C9 1.341(10) . ?
N2 C9 1.341(10) 10_666 ?
N3 O3 1.231(12) 7_676 ?
N3 O3 1.231(12) . ?
N3 C4 1.49(2) . ?
O1 C5 1.229(12) . ?
O1 Ag1 2.422(6) 2_554 ?
O2 C5 1.262(12) . ?
C1 C2 1.381(10) 7_676 ?
C1 C2 1.381(10) . ?
C1 H1 0.9300 . ?
C2 C3 1.356(14) . ?
C2 C5 1.522(11) . ?
C3 C4 1.379(13) . ?
C3 H3 0.9300 . ?
C4 C3 1.379(12) 7_676 ?
C6 C9 1.476(15) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.484(14) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.389(12) . ?

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 O1 125.55(18) . 7_666 ?
N1 Ag1 O1 125.55(18) . 6 ?
O1 Ag1 O1 108.9(4) 7_666 6 ?
N1 Ag1 Ag2 116.915(16) . 2_654 ?
O1 Ag1 Ag2 86.18(17) 7_666 2_654 ?
O1 Ag1 Ag2 62.63(17) 6 2_654 ?
N1 Ag1 Ag2 116.915(16) . 6 ?
O1 Ag1 Ag2 62.63(17) 7_666 6 ?
O1 Ag1 Ag2 86.18(17) 6 6 ?
Ag2 Ag1 Ag2 126.17(3) 2_654 6 ?
O2 Ag2 O2 130.9(4) . 10_666 ?
O2 Ag2 N2 114.56(19) . . ?
O2 Ag2 N2 114.56(19) 10_666 . ?
O2 Ag2 Ag1 72.8(2) . 2_554 ?
O2 Ag2 Ag1 74.3(2) 10_666 2_554 ?
N2 Ag2 Ag1 133.019(14) . 2_554 ?
O2 Ag2 Ag1 74.3(2) . 6_565 ?
O2 Ag2 Ag1 72.8(2) 10_666 6_565 ?
N2 Ag2 Ag1 133.019(14) . 6_565 ?
Ag1 Ag2 Ag1 93.96(3) 2_554 6_565 ?
C8 N1 C8 119.5(10) . 10_666 ?
C8 N1 Ag1 120.3(5) . . ?
C8 N1 Ag1 120.3(5) 10_666 . ?
C9 N2 C9 120.6(10) . 10_666 ?
C9 N2 Ag2 119.7(5) . . ?
C9 N2 Ag2 119.7(5) 10_666 . ?
O3 N3 O3 123.7(17) 7_676 . ?
O3 N3 C4 118.1(9) 7_676 . ?
O3 N3 C4 118.1(9) . . ?
C5 O1 Ag1 109.3(6) . 2_554 ?
C5 O2 Ag2 136.4(6) . . ?
C2 C1 C2 121.8(11) 7_676 . ?
C2 C1 H1 119.1 7_676 . ?
C2 C1 H1 119.1 . . ?
C3 C2 C1 119.1(8) . . ?
C3 C2 C5 117.3(8) . . ?
C1 C2 C5 123.6(9) . . ?
C2 C3 C4 119.0(10) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C3 122.0(14) . 7_676 ?
C3 C4 N3 119.0(7) . . ?
C3 C4 N3 119.0(7) 7_676 . ?
O1 C5 O2 127.3(8) . . ?
O1 C5 C2 119.8(8) . . ?
O2 C5 C2 112.8(8) . . ?
C9 C6 H6A 109.5 . . ?
C9 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C9 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C9 120.6(9) . . ?
N1 C8 C7 117.7(9) . . ?
C9 C8 C7 121.7(10) . . ?
N2 C9 C8 119.4(9) . . ?
N2 C9 C6 118.6(8) . . ?
C8 C9 C6 122.0(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Ag1 N1 C8 3.9(5) 7_666 . . . ?
O1 Ag1 N1 C8 -176.1(5) 6 . . . ?
Ag2 Ag1 N1 C8 109.6(4) 2_654 . . . ?
Ag2 Ag1 N1 C8 -70.4(4) 6 . . . ?
O1 Ag1 N1 C8 -176.1(5) 7_666 . . 10_666 ?
O1 Ag1 N1 C8 3.9(5) 6 . . 10_666 ?
Ag2 Ag1 N1 C8 -70.4(4) 2_654 . . 10_666 ?
Ag2 Ag1 N1 C8 109.6(4) 6 . . 10_666 ?
O2 Ag2 N2 C9 -152.2(5) . . . . ?
O2 Ag2 N2 C9 27.8(5) 10_666 . . . ?
Ag1 Ag2 N2 C9 -63.3(4) 2_554 . . . ?
Ag1 Ag2 N2 C9 116.7(4) 6_565 . . . ?
O2 Ag2 N2 C9 27.8(5) . . . 10_666 ?
O2 Ag2 N2 C9 -152.2(5) 10_666 . . 10_666 ?
Ag1 Ag2 N2 C9 116.7(4) 2_554 . . 10_666 ?
Ag1 Ag2 N2 C9 -63.3(4) 6_565 . . 10_666 ?
O2 Ag2 O2 C5 -29.7(9) 10_666 . . . ?
N2 Ag2 O2 C5 150.3(9) . . . . ?
Ag1 Ag2 O2 C5 20.2(10) 2_554 . . . ?
Ag1 Ag2 O2 C5 -79.1(10) 6_565 . . . ?
C2 C1 C2 C3 1.7(7) 7_676 . . . ?
C2 C1 C2 C5 -177.2(9) 7_676 . . . ?
C1 C2 C3 C4 -3.3(13) . . . . ?
C5 C2 C3 C4 175.7(8) . . . . ?
C2 C3 C4 C3 1.7(7) . . . 7_676 ?
C2 C3 C4 N3 -178.3(7) . . . . ?
O3 N3 C4 C3 162.1(11) 7_676 . . . ?
O3 N3 C4 C3 -17.9(11) . . . . ?
O3 N3 C4 C3 -17.9(11) 7_676 . . 7_676 ?
O3 N3 C4 C3 162.1(11) . . . 7_676 ?
Ag1 O1 C5 O2 -23.2(13) 2_554 . . . ?
Ag1 O1 C5 C2 152.9(6) 2_554 . . . ?
Ag2 O2 C5 O1 -1.4(17) . . . . ?
Ag2 O2 C5 C2 -177.8(7) . . . . ?
C3 C2 C5 O1 -153.1(9) . . . . ?
C1 C2 C5 O1 25.8(13) . . . . ?
C3 C2 C5 O2 23.5(12) . . . . ?
C1 C2 C5 O2 -157.5(8) . . . . ?
C8 N1 C8 C9 0.0(6) 10_666 . . . ?
Ag1 N1 C8 C9 180.0(6) . . . . ?
C8 N1 C8 C7 -179.7(10) 10_666 . . . ?
Ag1 N1 C8 C7 0.3(10) . . . . ?
C9 N2 C9 C8 0.0(6) 10_666 . . . ?
Ag2 N2 C9 C8 180.0(6) . . . . ?
C9 N2 C9 C6 -178.0(10) 10_666 . . . ?
Ag2 N2 C9 C6 2.0(10) . . . . ?
N1 C8 C9 N2 0.0(12) . . . . ?
C7 C8 C9 N2 179.6(9) . . . . ?
N1 C8 C9 C6 177.9(9) . . . . ?
C7 C8 C9 C6 -2.4(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        64.30
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.118
