# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Prof Xian-He Bu'
_publ_contact_author_email       BUXH@NANKAI.EDU.CN

_publ_section_title              
;
Tuning Silver(I) Coordination Architectures by Ligands
Design: from Dinuclear, Trinuclear, to 1D and 3D Frameworks
;
loop_
_publ_author_name
'Xian-He Bu.'
'Jian-Long Du.'
'Tong-Liang Hu.'
'Yong-Fei Zeng.'
;
Shu-Ming Zhang
;

# Attachment 'Complexes_1-6_.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 670759'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H24 Ag2 N12, 2(B F4), H2 O'
_chemical_formula_sum            'C24 H26 Ag2 B2 F8 N12 O'
_chemical_formula_weight         887.93

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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           monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_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                   30.328(6)
_cell_length_b                   7.3131(15)
_cell_length_c                   15.670(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 118.22(3)
_cell_angle_gamma                90.00
_cell_volume                     3062.4(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12001
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.9

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1744
_exptl_absorpt_coefficient_mu    1.372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7615
_exptl_absorpt_correction_T_max  0.8206
_exptl_absorpt_process_details   SADABS

_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  SCX-MINI
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            12878
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         25.01
_reflns_number_total             2705
_reflns_number_gt                2085
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0646P)²+37.6444P] 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         2705
_refine_ls_number_parameters     222
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0629
_refine_ls_wR_factor_ref         0.1549
_refine_ls_wR_factor_gt          0.1412
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_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 0.73337(2) 0.41494(9) 0.90926(5) 0.0555(3) Uani 1 1 d . . .
B1 B 0.6327(4) 0.0606(13) 0.8118(7) 0.052(2) Uani 1 1 d . . .
C1 C 0.5725(3) 0.3908(10) 1.0424(5) 0.0416(17) Uani 1 1 d . . .
C2 C 0.5469(3) 0.2279(13) 1.0174(6) 0.060(2) Uani 1 1 d . . .
H2 H 0.5565 0.1346 1.0630 0.072 Uiso 1 1 calc R . .
C3 C 0.5078(4) 0.2001(15) 0.9273(7) 0.071(3) Uani 1 1 d . . .
H3 H 0.4908 0.0891 0.9119 0.085 Uiso 1 1 calc R . .
C4 C 0.4938(3) 0.3341(15) 0.8605(7) 0.067(3) Uani 1 1 d . . .
H4 H 0.4670 0.3156 0.7992 0.080 Uiso 1 1 calc R . .
C5 C 0.5190(3) 0.4972(14) 0.8824(6) 0.055(2) Uani 1 1 d . . .
H5 H 0.5091 0.5891 0.8360 0.066 Uiso 1 1 calc R . .
C6 C 0.5590(2) 0.5259(10) 0.9733(5) 0.0408(17) Uani 1 1 d . . .
C7 C 0.5871(3) 0.7038(11) 0.9905(6) 0.0481(19) Uani 1 1 d . . .
H7A H 0.5677 0.7890 0.9387 0.058 Uiso 1 1 calc R . .
H7B H 0.5920 0.7573 1.0511 0.058 Uiso 1 1 calc R . .
C8 C 0.7120(3) 0.6645(11) 1.0472(5) 0.0433(17) Uani 1 1 d . . .
H8 H 0.7461 0.6835 1.0866 0.052 Uiso 1 1 calc R . .
C9 C 0.6455(3) 0.5750(10) 0.9337(5) 0.0431(17) Uani 1 1 d . . .
H9 H 0.6215 0.5212 0.8769 0.052 Uiso 1 1 calc R . .
C10 C 0.8267(3) 0.2472(10) 0.9027(5) 0.0415(16) Uani 1 1 d . . .
H10 H 0.8498 0.2997 0.9608 0.050 Uiso 1 1 calc R . .
C11 C 0.7610(3) 0.1676(11) 0.7827(5) 0.0486(19) Uani 1 1 d . . .
H11 H 0.7271 0.1551 0.7397 0.058 Uiso 1 1 calc R . .
C12 C 0.8858(3) 0.0868(12) 0.8555(5) 0.0495(19) Uani 1 1 d . . .
H12A H 0.8934 0.1581 0.8118 0.059 Uiso 1 1 calc R . .
H12B H 0.8835 -0.0406 0.8366 0.059 Uiso 1 1 calc R . .
F1 F 0.6747(3) -0.0030(16) 0.8695(10) 0.210(6) Uani 1 1 d . . .
F3 F 0.5972(4) -0.0459(15) 0.7671(10) 0.224(7) Uani 1 1 d . . .
F2 F 0.6150(6) 0.134(3) 0.8627(11) 0.287(9) Uani 1 1 d . . .
F4 F 0.6331(4) 0.197(2) 0.7664(12) 0.285(10) Uani 1 1 d . . .
N1 N 0.6358(2) 0.6712(8) 0.9944(4) 0.0375(13) Uani 1 1 d . . .
N2 N 0.6784(2) 0.7303(9) 1.0673(4) 0.0471(15) Uani 1 1 d . . .
N3 N 0.6938(2) 0.5667(8) 0.9651(4) 0.0421(14) Uani 1 1 d . . .
N4 N 0.7781(2) 0.2636(8) 0.8647(4) 0.0409(14) Uani 1 1 d . . .
N5 N 0.8380(2) 0.1458(8) 0.8468(4) 0.0371(13) Uani 1 1 d . . .
N6 N 0.7956(2) 0.0936(9) 0.7680(4) 0.0458(14) Uani 1 1 d . . .
O1W O 0.5000 0.8831(18) 0.7500 0.134(5) Uani 1 2 d S . .


_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 N3 2.104(6) . ?
Ag1 N4 2.110(5) . ?
N3 C9 1.308(9) . ?
N3 C8 1.341(9) . ?
C9 N1 1.323(9) . ?
C9 H9 0.9300 . ?
N5 C10 1.312(9) . ?
N5 N6 1.350(8) . ?
N5 C12 1.457(9) . ?
C6 C1 1.377(10) . ?
C6 C5 1.382(10) . ?
C6 C7 1.508(11) . ?
C10 N4 1.306(9) . ?
C10 H10 0.9300 . ?
C8 N2 1.295(9) . ?
C8 H8 0.9300 . ?
N6 C11 1.295(10) . ?
N4 C11 1.336(9) . ?
N1 N2 1.327(8) . ?
N1 C7 1.470(9) . ?
C1 C2 1.374(11) . ?
C1 C12 1.508(10) 7_657 ?
C12 C1 1.508(10) 7_657 ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C5 C4 1.370(13) . ?
C5 H5 0.9300 . ?
C2 C3 1.364(12) . ?
C2 H2 0.9300 . ?
C11 H11 0.9300 . ?
C3 C4 1.347(13) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
B1 F4 1.227(13) . ?
B1 F3 1.242(13) . ?
B1 F1 1.252(12) . ?
B1 F2 1.274(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
N3 Ag1 N4 175.3(2) . . ?
C9 N3 C8 102.4(6) . . ?
C9 N3 Ag1 128.7(5) . . ?
C8 N3 Ag1 128.6(5) . . ?
N3 C9 N1 110.1(6) . . ?
N3 C9 H9 124.9 . . ?
N1 C9 H9 124.9 . . ?
C10 N5 N6 109.5(6) . . ?
C10 N5 C12 132.0(6) . . ?
N6 N5 C12 118.5(5) . . ?
C1 C6 C5 119.4(7) . . ?
C1 C6 C7 123.1(7) . . ?
C5 C6 C7 117.5(7) . . ?
N4 C10 N5 110.0(6) . . ?
N4 C10 H10 125.0 . . ?
N5 C10 H10 125.0 . . ?
N2 C8 N3 114.7(6) . . ?
N2 C8 H8 122.6 . . ?
N3 C8 H8 122.6 . . ?
C11 N6 N5 102.8(6) . . ?
C10 N4 C11 103.5(6) . . ?
C10 N4 Ag1 131.3(5) . . ?
C11 N4 Ag1 125.1(5) . . ?
C9 N1 N2 109.7(6) . . ?
C9 N1 C7 128.1(6) . . ?
N2 N1 C7 122.1(6) . . ?
C8 N2 N1 103.1(6) . . ?
C2 C1 C6 118.7(7) . . ?
C2 C1 C12 118.3(7) . 7_657 ?
C6 C1 C12 123.0(7) . 7_657 ?
N5 C12 C1 111.4(5) . 7_657 ?
N5 C12 H12A 109.3 . . ?
C1 C12 H12A 109.3 7_657 . ?
N5 C12 H12B 109.3 . . ?
C1 C12 H12B 109.3 7_657 . ?
H12A C12 H12B 108.0 . . ?
N1 C7 C6 109.8(6) . . ?
N1 C7 H7A 109.7 . . ?
C6 C7 H7A 109.7 . . ?
N1 C7 H7B 109.7 . . ?
C6 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C4 C5 C6 120.3(9) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C3 C2 C1 121.5(9) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
N6 C11 N4 114.3(6) . . ?
N6 C11 H11 122.9 . . ?
N4 C11 H11 122.9 . . ?
C4 C3 C2 119.7(9) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 120.4(8) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
F4 B1 F3 115.2(12) . . ?
F4 B1 F1 115.7(11) . . ?
F3 B1 F1 119.3(11) . . ?
F4 B1 F2 98.1(15) . . ?
F3 B1 F2 96.2(13) . . ?
F1 B1 F2 107.0(13) . . ?

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

C8 N3 C9 N1 -0.5(8) . . . . ?
Ag1 N3 C9 N1 173.6(5) . . . . ?
N6 N5 C10 N4 0.6(8) . . . . ?
C12 N5 C10 N4 179.9(7) . . . . ?
C9 N3 C8 N2 0.1(9) . . . . ?
Ag1 N3 C8 N2 -174.0(5) . . . . ?
C10 N5 N6 C11 -0.5(8) . . . . ?
C12 N5 N6 C11 -179.8(7) . . . . ?
N5 C10 N4 C11 -0.4(8) . . . . ?
N5 C10 N4 Ag1 -176.5(5) . . . . ?
N3 C9 N1 N2 0.7(8) . . . . ?
N3 C9 N1 C7 -175.4(7) . . . . ?
N3 C8 N2 N1 0.3(8) . . . . ?
C9 N1 N2 C8 -0.6(8) . . . . ?
C7 N1 N2 C8 175.8(7) . . . . ?
C5 C6 C1 C2 2.7(10) . . . . ?
C7 C6 C1 C2 -175.1(7) . . . . ?
C5 C6 C1 C12 -177.3(6) . . . 7_657 ?
C7 C6 C1 C12 4.9(10) . . . 7_657 ?
C10 N5 C12 C1 17.0(11) . . . 7_657 ?
N6 N5 C12 C1 -163.8(6) . . . 7_657 ?
C9 N1 C7 C6 47.7(10) . . . . ?
N2 N1 C7 C6 -128.1(7) . . . . ?
C1 C6 C7 N1 71.3(8) . . . . ?
C5 C6 C7 N1 -106.5(7) . . . . ?
C1 C6 C5 C4 -1.7(11) . . . . ?
C7 C6 C5 C4 176.2(7) . . . . ?
C6 C1 C2 C3 -2.0(12) . . . . ?
C12 C1 C2 C3 178.0(7) 7_657 . . . ?
N5 N6 C11 N4 0.2(8) . . . . ?
C10 N4 C11 N6 0.1(9) . . . . ?
Ag1 N4 C11 N6 176.5(5) . . . . ?
C1 C2 C3 C4 0.4(13) . . . . ?
C2 C3 C4 C5 0.5(14) . . . . ?
C6 C5 C4 C3 0.1(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.102

#End

data_2
_database_code_depnum_ccdc_archive 'CCDC 688578'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H12 Ag2 N7 O3, N O3'
_chemical_formula_sum            'C12 H12 Ag2 N8 O6'
_chemical_formula_weight         580.04

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)
_symmetry_space_group_name_Hall  'P 2ac 2ab'

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'

_cell_length_a                   8.4723(17)
_cell_length_b                   9.6587(19)
_cell_length_c                   21.283(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1741.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    16791
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1128
_exptl_absorpt_coefficient_mu    2.301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6315
_exptl_absorpt_correction_T_max  0.6958
_exptl_absorpt_process_details   SADABS

_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  SCX-MINI
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18388
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         27.48
_reflns_number_total             3984
_reflns_number_gt                3436
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0195P)²+0.2794P] 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(3)
_refine_ls_number_reflns         3984
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0562
_refine_ls_wR_factor_gt          0.0541
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.104
_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 0.84105(4) 0.75497(4) 0.283809(14) 0.03914(9) Uani 1 1 d . . .
Ag2 Ag 0.55579(4) 0.38386(4) 0.472630(16) 0.04409(10) Uani 1 1 d . . .
C1 C 0.4647(5) 0.5516(5) 0.59898(19) 0.0347(10) Uani 1 1 d . . .
H1 H 0.4149 0.4727 0.6143 0.042 Uiso 1 1 calc R . .
C2 C 0.5513(4) 0.7553(5) 0.59321(16) 0.0292(8) Uani 1 1 d . . .
H2 H 0.5765 0.8471 0.6019 0.035 Uiso 1 1 calc R . .
C3 C 0.6852(4) 0.7366(5) 0.48726(16) 0.0324(9) Uani 1 1 d . . .
H3A H 0.7532 0.6627 0.4725 0.039 Uiso 1 1 calc R . .
H3B H 0.7520 0.8129 0.5004 0.039 Uiso 1 1 calc R . .
C4 C 0.5805(5) 0.7846(4) 0.43336(17) 0.0266(9) Uani 1 1 d . . .
C5 C 0.5103(5) 0.9143(4) 0.4360(2) 0.0376(11) Uani 1 1 d . . .
H5A H 0.5294 0.9726 0.4699 0.045 Uiso 1 1 calc R . .
C6 C 0.4119(5) 0.9563(5) 0.3880(2) 0.0411(12) Uani 1 1 d . . .
H6 H 0.3621 1.0419 0.3905 0.049 Uiso 1 1 calc R . .
C7 C 0.3865(5) 0.8733(5) 0.33641(19) 0.0351(10) Uani 1 1 d . . .
H7 H 0.3202 0.9031 0.3043 0.042 Uiso 1 1 calc R . .
C8 C 0.4601(4) 0.7445(5) 0.33228(16) 0.0294(8) Uani 1 1 d . . .
C9 C 0.5557(5) 0.7005(4) 0.38090(16) 0.0255(9) Uani 1 1 d . . .
H9 H 0.6040 0.6141 0.3787 0.031 Uiso 1 1 calc R . .
C10 C 0.4377(5) 0.6568(4) 0.27418(17) 0.0344(10) Uani 1 1 d . . .
H10A H 0.4947 0.5705 0.2792 0.041 Uiso 1 1 calc R . .
H10B H 0.3266 0.6349 0.2695 0.041 Uiso 1 1 calc R . .
C11 C 0.4183(4) 0.7600(5) 0.16466(16) 0.0307(9) Uani 1 1 d . . .
H11 H 0.3115 0.7438 0.1576 0.037 Uiso 1 1 calc R . .
C12 C 0.6544(5) 0.8195(4) 0.15443(19) 0.0299(9) Uani 1 1 d . . .
H12 H 0.7467 0.8543 0.1368 0.036 Uiso 1 1 calc R . .
N1 N 0.5390(4) 0.5548(3) 0.54485(14) 0.0330(8) Uani 1 1 d . . .
N2 N 0.4670(4) 0.6730(4) 0.63046(15) 0.0321(8) Uani 1 1 d . . .
N3 N 0.5943(4) 0.6870(3) 0.54160(14) 0.0268(8) Uani 1 1 d . . .
N4 N 0.4938(3) 0.7275(3) 0.21693(14) 0.0264(7) Uani 1 1 d . . .
N5 N 0.5145(4) 0.8185(3) 0.12392(15) 0.0286(8) Uani 1 1 d . . .
N6 N 0.6478(3) 0.7666(4) 0.21141(14) 0.0302(7) Uani 1 1 d . . .
N7 N 1.0700(5) 0.9448(4) 0.20835(17) 0.0384(9) Uani 1 1 d . . .
N8 N 0.9188(5) 0.3479(4) 0.44469(16) 0.0406(9) Uani 1 1 d . . .
O1 O 0.8296(4) 0.2491(4) 0.45849(17) 0.0652(10) Uani 1 1 d . . .
O2 O 0.8582(4) 0.4600(3) 0.42834(16) 0.0549(9) Uani 1 1 d . . .
O3 O 1.0633(4) 0.3339(4) 0.44913(16) 0.0669(11) Uani 1 1 d . . .
O4 O 1.0584(4) 0.8160(3) 0.20447(17) 0.0545(9) Uani 1 1 d . . .
O5 O 0.9494(4) 1.0186(3) 0.20927(18) 0.0614(9) Uani 1 1 d . . .
O6 O 1.2031(4) 0.9998(3) 0.21081(15) 0.0493(9) 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
N2 C2 1.331(5) . ?
N2 C1 1.350(5) . ?
N2 Ag1 2.226(3) 4_466 ?
C1 N1 1.313(5) . ?
C1 H1 0.9300 . ?
C2 N3 1.332(4) . ?
C2 H2 0.9300 . ?
N5 C11 1.318(5) . ?
N5 C12 1.351(5) . ?
N5 Ag2 2.231(3) 3_655 ?
O6 N7 1.248(5) . ?
O6 Ag1 2.496(3) 3_755 ?
Ag1 N2 2.226(3) 4_566 ?
Ag1 N6 2.251(3) . ?
Ag1 O6 2.496(3) 3_745 ?
Ag1 O4 2.567(3) . ?
Ag2 N5 2.231(3) 3_645 ?
Ag2 N1 2.260(3) . ?
O4 N7 1.250(4) . ?
N6 C12 1.317(5) . ?
N6 N4 1.363(4) . ?
N7 O5 1.246(5) . ?
O1 N8 1.253(5) . ?
N1 N3 1.362(4) . ?
N4 C11 1.321(4) . ?
N4 C10 1.475(5) . ?
C3 N3 1.470(5) . ?
C3 C4 1.522(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C12 H12 0.9300 . ?
C8 C9 1.381(5) . ?
C8 C7 1.394(6) . ?
C8 C10 1.510(5) . ?
N8 O3 1.235(5) . ?
N8 O2 1.248(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C9 C4 1.397(5) . ?
C9 H9 0.9300 . ?
C11 H11 0.9300 . ?
C4 C5 1.388(6) . ?
C5 C6 1.379(6) . ?
C5 H5A 0.9300 . ?
C7 C6 1.376(6) . ?
C7 H7 0.9300 . ?
C6 H6 0.9300 . ?

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
C2 N2 C1 103.4(3) . . ?
C2 N2 Ag1 124.0(3) . 4_466 ?
C1 N2 Ag1 132.2(3) . 4_466 ?
N1 C1 N2 114.1(4) . . ?
N1 C1 H1 123.0 . . ?
N2 C1 H1 123.0 . . ?
N2 C2 N3 110.0(4) . . ?
N2 C2 H2 125.0 . . ?
N3 C2 H2 125.0 . . ?
C11 N5 C12 103.3(3) . . ?
C11 N5 Ag2 124.2(3) . 3_655 ?
C12 N5 Ag2 132.4(3) . 3_655 ?
N7 O6 Ag1 106.7(3) . 3_755 ?
N2 Ag1 N6 153.43(13) 4_566 . ?
N2 Ag1 O6 110.06(12) 4_566 3_745 ?
N6 Ag1 O6 88.39(11) . 3_745 ?
N2 Ag1 O4 97.09(13) 4_566 . ?
N6 Ag1 O4 93.44(12) . . ?
O6 Ag1 O4 111.38(10) 3_745 . ?
N5 Ag2 N1 144.72(12) 3_645 . ?
N7 O4 Ag1 104.0(3) . . ?
C12 N6 N4 103.2(3) . . ?
C12 N6 Ag1 128.2(3) . . ?
N4 N6 Ag1 128.5(2) . . ?
O5 N7 O6 119.8(4) . . ?
O5 N7 O4 120.4(4) . . ?
O6 N7 O4 119.8(4) . . ?
C1 N1 N3 103.4(3) . . ?
C1 N1 Ag2 127.6(3) . . ?
N3 N1 Ag2 129.0(2) . . ?
C11 N4 N6 109.0(3) . . ?
C11 N4 C10 130.5(3) . . ?
N6 N4 C10 120.5(3) . . ?
N3 C3 C4 112.8(3) . . ?
N3 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
N3 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C2 N3 N1 109.2(3) . . ?
C2 N3 C3 129.1(3) . . ?
N1 N3 C3 121.7(3) . . ?
N6 C12 N5 113.7(4) . . ?
N6 C12 H12 123.1 . . ?
N5 C12 H12 123.1 . . ?
C9 C8 C7 119.3(4) . . ?
C9 C8 C10 121.0(4) . . ?
C7 C8 C10 119.7(4) . . ?
O3 N8 O2 121.6(4) . . ?
O3 N8 O1 119.8(4) . . ?
O2 N8 O1 118.6(4) . . ?
N4 C10 C8 112.1(3) . . ?
N4 C10 H10A 109.2 . . ?
C8 C10 H10A 109.2 . . ?
N4 C10 H10B 109.2 . . ?
C8 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C8 C9 C4 120.5(4) . . ?
C8 C9 H9 119.7 . . ?
C4 C9 H9 119.7 . . ?
N5 C11 N4 110.9(3) . . ?
N5 C11 H11 124.6 . . ?
N4 C11 H11 124.6 . . ?
C5 C4 C9 119.5(4) . . ?
C5 C4 C3 119.6(4) . . ?
C9 C4 C3 120.9(4) . . ?
C6 C5 C4 119.7(4) . . ?
C6 C5 H5A 120.2 . . ?
C4 C5 H5A 120.2 . . ?
C6 C7 C8 120.0(4) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C6 C5 120.9(4) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.088

#End

data_3
_database_code_depnum_ccdc_archive 'CCDC 688579'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H12 Ag N6, N O3'
_chemical_formula_sum            'C12 H12 Ag N7 O3'
_chemical_formula_weight         410.16

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   4.4484(9)
_cell_length_b                   7.2739(15)
_cell_length_c                   12.024(2)
_cell_angle_alpha                84.31(3)
_cell_angle_beta                 87.70(3)
_cell_angle_gamma                81.05(3)
_cell_volume                     382.31(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3588
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      27.4

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             204
_exptl_absorpt_coefficient_mu    1.345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7473
_exptl_absorpt_correction_T_max  0.8136
_exptl_absorpt_process_details   SADABS

_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  'Bruker P4'
_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            3989
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.18
_diffrn_reflns_theta_max         27.38
_reflns_number_total             1727
_reflns_number_gt                1354
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0439P)²+0.1781P] 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         1727
_refine_ls_number_parameters     112
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.0965
_refine_ls_wR_factor_gt          0.0895
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_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 1.0000 0.5000 0.5000 0.0773(2) Uani 1 2 d S . .
C1 C 0.5132(7) 0.6952(5) 0.3309(3) 0.0459(8) Uani 1 1 d . . .
H1 H 0.4995 0.8080 0.3625 0.055 Uiso 1 1 calc R . .
C2 C 0.6312(10) 0.4168(6) 0.2951(4) 0.0690(11) Uani 1 1 d . . .
H2 H 0.7240 0.2927 0.2999 0.083 Uiso 1 1 calc R . .
C3 C 0.1539(7) 0.8042(5) 0.1721(3) 0.0532(8) Uani 1 1 d . . .
H3A H 0.0371 0.8938 0.2179 0.064 Uiso 1 1 calc R . .
H3B H 0.0122 0.7400 0.1373 0.064 Uiso 1 1 calc R . .
C4 C 0.3308(7) 0.9069(5) 0.0819(3) 0.0450(8) Uani 1 1 d . . .
C5 C 0.3866(8) 1.0860(5) 0.0937(3) 0.0520(8) Uani 1 1 d . . .
H5 H 0.3106 1.1452 0.1563 0.062 Uiso 1 1 calc R . .
C6 C 0.4444(8) 0.8226(5) -0.0126(3) 0.0511(8) Uani 1 1 d . . .
H6 H 0.4070 0.7028 -0.0218 0.061 Uiso 1 1 calc R . .
N1 N 0.6890(6) 0.5387(4) 0.3666(2) 0.0538(7) Uani 1 1 d . . .
N2 N 0.4339(8) 0.4882(5) 0.2187(3) 0.0683(9) Uani 1 1 d . . .
N3 N 0.3590(6) 0.6678(4) 0.2432(2) 0.0450(6) Uani 1 1 d . . .
N4 N 0.0000 0.0000 0.5000 0.0816(17) Uani 1 2 d S . .
O1 O 0.0607(14) 0.0604(14) 0.5756(8) 0.170(4) Uani 0.75 1 d P . .
O2 O 0.142(2) 0.1057(13) 0.4364(11) 0.221(6) Uani 0.75 1 d P . .


_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 2.129(3) 2_766 ?
Ag1 N1 2.129(3) . ?
N3 C1 1.329(4) . ?
N3 N2 1.356(4) . ?
N3 C3 1.470(4) . ?
N1 C1 1.321(4) . ?
N1 C2 1.353(5) . ?
C5 C4 1.385(5) . ?
C5 C6 1.388(5) 2_675 ?
C5 H5 0.9300 . ?
C6 C4 1.385(5) . ?
C6 C5 1.388(5) 2_675 ?
C6 H6 0.9300 . ?
C4 C3 1.519(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C1 H1 0.9300 . ?
N2 C2 1.309(5) . ?
C2 H2 0.9300 . ?
O1 N4 1.108(6) . ?
O1 O2 1.635(12) 2_556 ?
N4 O1 1.108(6) 2_556 ?
N4 O2 1.252(11) 2_556 ?
N4 O2 1.252(11) . ?
O2 O1 1.635(12) 2_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
N1 Ag1 N1 180.000(1) 2_766 . ?
C1 N3 N2 109.7(3) . . ?
C1 N3 C3 129.0(3) . . ?
N2 N3 C3 121.1(3) . . ?
C1 N1 C2 103.1(3) . . ?
C1 N1 Ag1 127.0(3) . . ?
C2 N1 Ag1 129.9(2) . . ?
C4 C5 C6 120.3(3) . 2_675 ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 2_675 . ?
C4 C6 C5 121.0(3) . 2_675 ?
C4 C6 H6 119.5 . . ?
C5 C6 H6 119.5 2_675 . ?
C6 C4 C5 118.6(3) . . ?
C6 C4 C3 120.9(3) . . ?
C5 C4 C3 120.5(3) . . ?
N3 C3 C4 111.2(3) . . ?
N3 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
N3 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N1 C1 N3 109.9(3) . . ?
N1 C1 H1 125.0 . . ?
N3 C1 H1 125.0 . . ?
C2 N2 N3 102.8(3) . . ?
N2 C2 N1 114.4(4) . . ?
N2 C2 H2 122.8 . . ?
N1 C2 H2 122.8 . . ?
N4 O1 O2 49.9(5) . 2_556 ?
O1 N4 O1 180.000(2) . 2_556 ?
O1 N4 O2 87.5(6) . 2_556 ?
O1 N4 O2 92.5(6) 2_556 2_556 ?
O1 N4 O2 92.5(6) . . ?
O1 N4 O2 87.5(6) 2_556 . ?
O2 N4 O2 180.0(10) 2_556 . ?

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

C5 C6 C4 C5 0.6(5) 2_675 . . . ?
C5 C6 C4 C3 -178.2(3) 2_675 . . . ?
C6 C5 C4 C6 -0.6(5) 2_675 . . . ?
C6 C5 C4 C3 178.2(3) 2_675 . . . ?
C1 N3 C3 C4 83.4(4) . . . . ?
N2 N3 C3 C4 -91.2(4) . . . . ?
C6 C4 C3 N3 77.7(4) . . . . ?
C5 C4 C3 N3 -101.0(4) . . . . ?
C2 N1 C1 N3 0.1(4) . . . . ?
Ag1 N1 C1 N3 177.45(19) . . . . ?
N2 N3 C1 N1 -0.3(4) . . . . ?
C3 N3 C1 N1 -175.4(3) . . . . ?
C1 N3 N2 C2 0.4(4) . . . . ?
C3 N3 N2 C2 175.9(3) . . . . ?
N3 N2 C2 N1 -0.3(5) . . . . ?
C1 N1 C2 N2 0.1(5) . . . . ?
Ag1 N1 C2 N2 -177.1(3) . . . . ?
O2 O1 N4 O2 180.0 2_556 . . . ?
O1 N4 O2 O1 180.0 . . . 2_556 ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.38
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.066

#End

data_4
_database_code_depnum_ccdc_archive 'CCDC 688580'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C72 H84 Ag6 F12 N36 Si2), 2(F4 Si), O4, 2(F2), 10(O) '
_chemical_formula_sum            'C144 H168 Ag12 F36 N72 O14 Si6'
_chemical_formula_weight         5278.48

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'
Si Si 0.0817 0.0704 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'C c c a'
_symmetry_space_group_name_Hall  '-C 2b 2bc'

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

_cell_length_a                   35.560(8)
_cell_length_b                   25.360(10)
_cell_length_c                   24.868(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     22426(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.6

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             10480
_exptl_absorpt_coefficient_mu    1.150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8111
_exptl_absorpt_correction_T_max  0.8464
_exptl_absorpt_process_details   sadabs

_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  'Bruker P4'
_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            68637
_diffrn_reflns_av_R_equivalents  0.1790
_diffrn_reflns_av_sigmaI/netI    0.1401
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9705
_reflns_number_gt                5100
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.2000P)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         9705
_refine_ls_number_parameters     651
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2648
_refine_ls_R_factor_gt           0.1471
_refine_ls_wR_factor_ref         0.4502
_refine_ls_wR_factor_gt          0.3549
_refine_ls_goodness_of_fit_ref   1.429
_refine_ls_restrained_S_all      1.429
_refine_ls_shift/su_max          8.936
_refine_ls_shift/su_mean         0.462

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
F9 F 0.2328(3) 0.2634(5) 0.7817(5) 1.94(2) Uani 1 1 d . . .
Ag1 Ag 0.47988(6) 0.04292(8) 0.04570(8) 0.0681(8) Uani 1 1 d . . .
Ag2 Ag 0.30600(7) 0.15600(8) 0.15767(8) 0.0824(9) Uani 1 1 d . . .
Ag3 Ag 0.29194(5) -0.00271(8) -0.00684(8) 0.0638(7) Uani 1 1 d . . .
C1 C 0.3559(6) -0.0465(8) 0.2529(8) 0.040(5) Uani 1 1 d . . .
C2 C 0.3314(6) -0.0778(11) 0.2216(9) 0.059(8) Uani 1 1 d . . .
C3 C 0.3462(6) -0.1147(7) 0.1856(8) 0.039(5) Uani 1 1 d . . .
C4 C 0.3836(6) -0.1195(7) 0.1804(7) 0.037(5) Uani 1 1 d . . .
C5 C 0.4074(5) -0.0878(7) 0.2109(7) 0.041(5) Uani 1 1 d . . .
C6 C 0.3926(6) -0.0496(7) 0.2447(8) 0.040(5) Uani 1 1 d . . .
C7 C 0.3402(8) -0.0100(8) 0.2942(9) 0.060(8) Uani 1 1 d . . .
H7A H 0.3204 -0.0279 0.3138 0.072 Uiso 1 1 calc R . .
H7B H 0.3598 -0.0008 0.3196 0.072 Uiso 1 1 calc R . .
C8 C 0.2887(6) -0.0733(12) 0.2281(10) 0.076(9) Uani 1 1 d . . .
H8A H 0.2783 -0.0564 0.1970 0.114 Uiso 1 1 calc R . .
H8B H 0.2831 -0.0529 0.2596 0.114 Uiso 1 1 calc R . .
H8C H 0.2781 -0.1080 0.2317 0.114 Uiso 1 1 calc R . .
C9 C 0.3191(7) -0.1465(9) 0.1543(10) 0.062(8) Uani 1 1 d . . .
H9A H 0.3322 -0.1763 0.1385 0.075 Uiso 1 1 calc R . .
H9B H 0.3001 -0.1603 0.1785 0.075 Uiso 1 1 calc R . .
C10 C 0.4000(7) -0.1588(9) 0.1413(9) 0.061(6) Uani 1 1 d . . .
H10A H 0.4070 -0.1903 0.1603 0.092 Uiso 1 1 calc R . .
H10B H 0.4218 -0.1438 0.1245 0.092 Uiso 1 1 calc R . .
H10C H 0.3816 -0.1672 0.1144 0.092 Uiso 1 1 calc R . .
C11 C 0.4491(5) -0.0992(7) 0.2087(8) 0.040(4) Uani 1 1 d . . .
H11A H 0.4602 -0.0933 0.2439 0.048 Uiso 1 1 calc R . .
H11B H 0.4531 -0.1359 0.1991 0.048 Uiso 1 1 calc R . .
C12 C 0.4189(8) -0.0141(9) 0.2735(10) 0.069(8) Uani 1 1 d . . .
H12A H 0.4120 0.0219 0.2668 0.103 Uiso 1 1 calc R . .
H12B H 0.4440 -0.0202 0.2609 0.103 Uiso 1 1 calc R . .
H12C H 0.4176 -0.0211 0.3114 0.103 Uiso 1 1 calc R . .
C13 C 0.5124(6) -0.0377(11) 0.1247(11) 0.062(8) Uani 1 1 d . . .
H13 H 0.5366 -0.0312 0.1123 0.074 Uiso 1 1 calc R . .
C14 C 0.4551(6) -0.0328(8) 0.1343(8) 0.048(6) Uani 1 1 d . . .
H14 H 0.4299 -0.0238 0.1309 0.057 Uiso 1 1 calc R . .
C15 C 0.3263(7) 0.0595(9) 0.2239(8) 0.052(6) Uani 1 1 d . . .
H15 H 0.3378 0.0440 0.1943 0.063 Uiso 1 1 calc R . .
C16 C 0.2994(7) 0.1089(9) 0.2710(10) 0.064(7) Uani 1 1 d . . .
H16 H 0.2866 0.1385 0.2832 0.077 Uiso 1 1 calc R . .
C17 C 0.3126(6) -0.0776(9) 0.0838(9) 0.052(6) Uani 1 1 d . . .
H17 H 0.3361 -0.0617 0.0867 0.063 Uiso 1 1 calc R . .
C18 C 0.2588(7) -0.1038(13) 0.0579(13) 0.079(10) Uani 1 1 d . . .
H18 H 0.2372 -0.1067 0.0371 0.094 Uiso 1 1 calc R . .
C19 C 0.3577(7) 0.2531(8) -0.0423(9) 0.049(6) Uani 1 1 d . . .
C20 C 0.3346(7) 0.2266(8) -0.0762(9) 0.051(6) Uani 1 1 d . . .
C21 C 0.3491(6) 0.1919(8) -0.1117(8) 0.043(5) Uani 1 1 d . . .
C22 C 0.3871(6) 0.1844(8) -0.1169(8) 0.048(6) Uani 1 1 d . . .
C23 C 0.4126(6) 0.2133(8) -0.0818(8) 0.039(5) Uani 1 1 d . . .
C24 C 0.3962(6) 0.2449(7) -0.0442(8) 0.038(5) Uani 1 1 d . . .
C25 C 0.3420(8) 0.2938(7) -0.0058(9) 0.063(7) Uani 1 1 d . . .
H25A H 0.3615 0.3192 0.0025 0.075 Uiso 1 1 calc R . .
H25B H 0.3220 0.3123 -0.0244 0.075 Uiso 1 1 calc R . .
C26 C 0.2928(6) 0.2306(10) -0.0713(10) 0.060(7) Uani 1 1 d . . .
H26A H 0.2812 0.2139 -0.1017 0.090 Uiso 1 1 calc R . .
H26B H 0.2855 0.2670 -0.0701 0.090 Uiso 1 1 calc R . .
H26C H 0.2847 0.2133 -0.0389 0.090 Uiso 1 1 calc R . .
C27 C 0.3238(6) 0.1609(8) -0.1486(8) 0.054(6) Uani 1 1 d . . .
H27A H 0.3053 0.1844 -0.1645 0.065 Uiso 1 1 calc R . .
H27B H 0.3386 0.1458 -0.1775 0.065 Uiso 1 1 calc R . .
C28 C 0.4053(7) 0.1450(9) -0.1553(9) 0.065(7) Uani 1 1 d . . .
H28A H 0.3948 0.1493 -0.1906 0.097 Uiso 1 1 calc R . .
H28B H 0.4007 0.1098 -0.1428 0.097 Uiso 1 1 calc R . .
H28C H 0.4319 0.1512 -0.1566 0.097 Uiso 1 1 calc R . .
C29 C 0.4529(6) 0.2111(8) -0.0902(8) 0.045(5) Uani 1 1 d . . .
H29A H 0.4579 0.2066 -0.1283 0.055 Uiso 1 1 calc R . .
H29B H 0.4639 0.2443 -0.0791 0.055 Uiso 1 1 calc R . .
C30 C 0.4195(8) 0.2736(9) -0.0044(10) 0.065(7) Uani 1 1 d . . .
H30A H 0.4441 0.2581 -0.0029 0.098 Uiso 1 1 calc R . .
H30B H 0.4079 0.2714 0.0304 0.098 Uiso 1 1 calc R . .
H30C H 0.4216 0.3099 -0.0149 0.098 Uiso 1 1 calc R . .
C31 C 0.3001(7) 0.2729(10) 0.1148(10) 0.067(7) Uani 1 1 d . . .
H31 H 0.2859 0.2831 0.1444 0.080 Uiso 1 1 calc R . .
C32 C 0.3287(7) 0.2252(8) 0.0628(8) 0.054(7) Uani 1 1 d . . .
H32 H 0.3400 0.1965 0.0459 0.065 Uiso 1 1 calc R . .
C33 C 0.2612(6) 0.0668(8) -0.1051(10) 0.054(6) Uani 1 1 d . . .
H33 H 0.2381 0.0496 -0.1067 0.064 Uiso 1 1 calc R . .
C34 C 0.3156(6) 0.0922(7) -0.0783(9) 0.047(6) Uani 1 1 d . . .
H34 H 0.3377 0.0970 -0.0589 0.056 Uiso 1 1 calc R . .
C35 C 0.4556(7) 0.1342(9) -0.0269(9) 0.052(6) Uani 1 1 d . . .
H35 H 0.4306 0.1325 -0.0163 0.063 Uiso 1 1 calc R . .
C36 C 0.5135(8) 0.1209(10) -0.0348(11) 0.069(8) Uani 1 1 d . . .
H36 H 0.5370 0.1057 -0.0303 0.082 Uiso 1 1 calc R . .
F1 F 0.3680(6) 0.0194(8) 0.1110(7) 0.128(7) Uani 1 1 d . . .
F2 F 0.3224(5) 0.0744(11) 0.0683(11) 0.191(13) Uani 1 1 d . . .
F3 F 0.3604(6) 0.0232(7) 0.0183(7) 0.111(6) Uani 1 1 d . . .
F4 F 0.3702(6) 0.1116(7) 0.1116(7) 0.127(7) Uani 1 1 d . . .
F5 F 0.4107(5) 0.0612(10) 0.0628(8) 0.159(9) Uani 1 1 d . . .
F6 F 0.3688(8) 0.1121(8) 0.0205(9) 0.160(10) Uani 1 1 d . . .
F7 F 0.2632(12) 0.241(2) 0.7013(13) 0.34(3) Uani 1 1 d . . .
F8 F 0.2569(8) 0.2079(12) 0.7731(16) 0.213(14) Uani 1 1 d . . .
N1 N 0.4675(5) -0.0647(7) 0.1687(8) 0.049(5) Uani 1 1 d . . .
N2 N 0.5043(6) -0.0694(8) 0.1623(8) 0.060(5) Uani 1 1 d . . .
N3 N 0.4808(5) -0.0144(8) 0.1051(8) 0.051(5) Uani 1 1 d . . .
N4 N 0.4828(5) 0.1027(7) -0.0108(8) 0.053(5) Uani 1 1 d . . .
N5 N 0.5076(5) 0.1625(7) -0.0658(8) 0.054(5) Uani 1 1 d . . .
N6 N 0.4704(5) 0.1689(6) -0.0609(7) 0.042(4) Uani 1 1 d . . .
N7 N 0.3276(5) 0.2729(6) 0.0428(7) 0.051(5) Uani 1 1 d . . .
N8 N 0.3098(6) 0.3046(8) 0.0771(9) 0.072(6) Uani 1 1 d . . .
N9 N 0.3126(6) 0.2232(7) 0.1071(7) 0.054(5) Uani 1 1 d . . .
N10 N 0.3099(7) 0.1047(9) 0.2223(8) 0.068(6) Uani 1 1 d . . .
N11 N 0.3073(6) 0.0704(9) 0.3028(8) 0.077(7) Uani 1 1 d . . .
N12 N 0.3250(5) 0.0381(6) 0.2706(7) 0.044(4) Uani 1 1 d . . .
N13 N 0.3009(5) -0.1176(8) 0.1125(7) 0.049(5) Uani 1 1 d . . .
N14 N 0.2864(6) -0.0635(8) 0.0506(8) 0.062(6) Uani 1 1 d . . .
N15 N 0.2668(6) -0.1342(8) 0.0946(10) 0.073(7) Uani 1 1 d . . .
N16 N 0.2889(5) 0.0558(8) -0.0684(8) 0.054(5) Uani 1 1 d . . .
N17 N 0.3049(5) 0.1197(6) -0.1201(7) 0.041(4) Uani 1 1 d . . .
N18 N 0.2712(5) 0.1034(7) -0.1365(7) 0.057(5) Uani 1 1 d . . .
O1W O 0.4002(9) 0.0191(14) 0.9199(13) 0.175(14) Uani 1 1 d . . .
O2W O 0.3940(9) 0.9244(10) 0.0212(12) 0.158(12) Uani 1 1 d . . .
O3W O 0.500(2) 0.2192(15) 0.7788(15) 0.37(4) Uani 1 1 d . . .
O6W O 0.3305(14) 0.9208(14) 0.9245(17) 0.101(16) Uani 0.50 1 d P . .
Si1 Si 0.3674(2) 0.0674(3) 0.0655(3) 0.061(2) Uani 1 1 d . . .
Si2 Si 0.275(3) 0.2500 0.7500 0.73(9) Uani 1 2 d S . .


_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
F9 F7 1.16(5) 3_556 ?
F9 F9 1.72(2) 3_556 ?
F9 Si2 1.73(9) . ?
Ag1 N4 2.070(17) . ?
Ag1 N3 2.072(17) . ?
Ag2 N10 2.072(19) . ?
Ag2 N9 2.130(18) . ?
Ag3 N14 2.11(2) . ?
Ag3 N16 2.13(2) . ?
Ag3 Ag3 2.986(4) 6_545 ?
C1 C6 1.32(3) . ?
C1 C2 1.41(3) . ?
C1 C7 1.49(3) . ?
C2 C3 1.40(3) . ?
C2 C8 1.53(3) . ?
C3 C4 1.34(3) . ?
C3 C9 1.48(3) . ?
C4 C5 1.39(3) . ?
C4 C10 1.51(3) . ?
C5 C6 1.39(3) . ?
C5 C11 1.51(3) . ?
C6 C12 1.48(3) . ?
C7 N12 1.46(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9602 . ?
C8 H8B 0.9602 . ?
C8 H8C 0.9602 . ?
C9 N13 1.43(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9610 . ?
C10 H10B 0.9613 . ?
C10 H10C 0.9613 . ?
C11 N1 1.48(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9605 . ?
C12 H12B 0.9605 . ?
C12 H12C 0.9605 . ?
C13 N2 1.27(3) . ?
C13 N3 1.36(3) . ?
C13 H13 0.9300 . ?
C14 N3 1.25(3) . ?
C14 N1 1.26(2) . ?
C14 H14 0.9300 . ?
C15 N12 1.28(2) . ?
C15 N10 1.28(3) . ?
C15 H15 0.9300 . ?
C16 N10 1.27(3) . ?
C16 N11 1.29(3) . ?
C16 H16 0.9300 . ?
C17 N14 1.29(3) . ?
C17 N13 1.31(3) . ?
C17 H17 0.9300 . ?
C18 N15 1.23(3) . ?
C18 N14 1.43(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.35(3) . ?
C19 C24 1.39(3) . ?
C19 C25 1.48(3) . ?
C20 C21 1.35(3) . ?
C20 C26 1.49(3) . ?
C21 C22 1.37(3) . ?
C21 C27 1.51(3) . ?
C22 C23 1.46(3) . ?
C22 C28 1.52(3) . ?
C23 C24 1.36(3) . ?
C23 C29 1.45(3) . ?
C24 C30 1.48(3) . ?
C25 N7 1.42(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 N17 1.43(2) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9611 . ?
C28 H28B 0.9609 . ?
C28 H28C 0.9610 . ?
C29 N6 1.44(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9603 . ?
C30 H30B 0.9602 . ?
C30 H30C 0.9602 . ?
C31 N8 1.28(3) . ?
C31 N9 1.35(3) . ?
C31 H31 0.9300 . ?
C32 N9 1.24(3) . ?
C32 N7 1.31(3) . ?
C32 H32 0.9300 . ?
C33 N18 1.27(3) . ?
C33 N16 1.37(3) . ?
C33 H33 0.9300 . ?
C34 N17 1.31(2) . ?
C34 N16 1.35(3) . ?
C34 H34 0.9300 . ?
C35 N4 1.32(3) . ?
C35 N6 1.33(3) . ?
C35 H35 0.9300 . ?
C36 N5 1.32(3) . ?
C36 N4 1.33(3) . ?
C36 H36 0.9300 . ?
F1 Si1 1.661(19) . ?
F2 Si1 1.61(2) . ?
F3 Si1 1.640(17) . ?
F4 Si1 1.607(17) . ?
F5 Si1 1.550(18) . ?
F6 Si1 1.594(19) . ?
F7 F9 1.16(5) 3_556 ?
F7 Si2 1.31(4) . ?
F7 F8 1.47(4) 3_556 ?
F8 Si2 1.37(5) . ?
F8 F7 1.47(4) 3_556 ?
N1 N2 1.32(2) . ?
N5 N6 1.34(2) . ?
N7 N8 1.33(2) . ?
N11 N12 1.31(2) . ?
N13 N15 1.36(2) . ?
N17 N18 1.33(2) . ?
O3W O3W 1.43(8) 4_656 ?
O3W O3W 1.56(8) 2_655 ?
Si2 F7 1.31(4) 3_556 ?
Si2 F8 1.37(5) 3_556 ?
Si2 F9 1.73(9) 3_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

F7 F9 F9 107.4(15) 3_556 3_556 ?
F7 F9 Si2 49(2) 3_556 . ?
F9 F9 Si2 60.2(18) 3_556 . ?
N4 Ag1 N3 175.4(7) . . ?
N10 Ag2 N9 162.2(9) . . ?
N14 Ag3 N16 171.2(7) . . ?
N14 Ag3 Ag3 86.6(6) . 6_545 ?
N16 Ag3 Ag3 85.3(5) . 6_545 ?
C6 C1 C2 119(2) . . ?
C6 C1 C7 121(2) . . ?
C2 C1 C7 120(2) . . ?
C3 C2 C1 119.8(19) . . ?
C3 C2 C8 119(3) . . ?
C1 C2 C8 121(2) . . ?
C4 C3 C2 120(2) . . ?
C4 C3 C9 123(2) . . ?
C2 C3 C9 117(2) . . ?
C3 C4 C5 120(2) . . ?
C3 C4 C10 120.3(19) . . ?
C5 C4 C10 119.7(19) . . ?
C6 C5 C4 120.1(19) . . ?
C6 C5 C11 121.9(17) . . ?
C4 C5 C11 117.9(17) . . ?
C1 C6 C5 120.6(19) . . ?
C1 C6 C12 121(2) . . ?
C5 C6 C12 118(2) . . ?
N12 C7 C1 112.4(16) . . ?
N12 C7 H7A 109.3 . . ?
C1 C7 H7A 109.0 . . ?
N12 C7 H7B 108.8 . . ?
C1 C7 H7B 109.2 . . ?
H7A C7 H7B 108.0 . . ?
C2 C8 H8A 109.3 . . ?
C2 C8 H8B 109.4 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.7 . . ?
H8A C8 H8C 109.4 . . ?
H8B C8 H8C 109.5 . . ?
N13 C9 C3 113.5(17) . . ?
N13 C9 H9A 108.0 . . ?
C3 C9 H9A 108.1 . . ?
N13 C9 H9B 109.3 . . ?
C3 C9 H9B 110.0 . . ?
H9A C9 H9B 107.7 . . ?
C4 C10 H10A 108.2 . . ?
H10A C10 H10B 109.3 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.3 . . ?
N1 C11 C5 110.2(15) . . ?
N1 C11 H11A 110.0 . . ?
C5 C11 H11A 109.9 . . ?
N1 C11 H11B 109.5 . . ?
C5 C11 H11B 109.2 . . ?
H11A C11 H11B 108.1 . . ?
C6 C12 H12A 109.3 . . ?
C6 C12 H12B 109.7 . . ?
H12A C12 H12B 109.4 . . ?
C6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.4 . . ?
H12B C12 H12C 109.4 . . ?
N2 C13 N3 111(2) . . ?
N2 C13 H13 124.3 . . ?
N3 C13 H13 124.8 . . ?
N3 C14 N1 112.3(19) . . ?
N3 C14 H14 123.4 . . ?
N1 C14 H14 124.3 . . ?
N12 C15 N10 113(2) . . ?
N12 C15 H15 123.3 . . ?
N10 C15 H15 123.6 . . ?
N10 C16 N11 117(2) . . ?
N10 C16 H16 121.4 . . ?
N11 C16 H16 121.3 . . ?
N14 C17 N13 109(2) . . ?
N14 C17 H17 124.9 . . ?
N13 C17 H17 125.6 . . ?
N15 C18 N14 113(2) . . ?
N15 C18 H18 123.9 . . ?
N14 C18 H18 123.5 . . ?
C20 C19 C24 120(2) . . ?
C20 C19 C25 120(2) . . ?
C24 C19 C25 120(2) . . ?
C21 C20 C19 120(2) . . ?
C21 C20 C26 118(2) . . ?
C19 C20 C26 121(2) . . ?
C20 C21 C22 122.0(19) . . ?
C20 C21 C27 121(2) . . ?
C22 C21 C27 117(2) . . ?
C21 C22 C23 119.1(18) . . ?
C21 C22 C28 125(2) . . ?
C23 C22 C28 116(2) . . ?
C24 C23 C29 122.9(19) . . ?
C24 C23 C22 116.2(19) . . ?
C29 C23 C22 120.7(19) . . ?
C23 C24 C19 122.3(19) . . ?
C23 C24 C30 121(2) . . ?
C19 C24 C30 117(2) . . ?
N7 C25 C19 113.4(16) . . ?
N7 C25 H25A 109.1 . . ?
C19 C25 H25A 108.6 . . ?
N7 C25 H25B 109.4 . . ?
C19 C25 H25B 108.4 . . ?
H25A C25 H25B 107.7 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C20 C26 H26C 109.4 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N17 C27 C21 111.1(15) . . ?
N17 C27 H27A 109.0 . . ?
C21 C27 H27A 109.7 . . ?
N17 C27 H27B 109.7 . . ?
C21 C27 H27B 109.3 . . ?
H27A C27 H27B 107.8 . . ?
H28A C28 H28B 109.4 . . ?
C22 C28 H28C 109.8 . . ?
H28A C28 H28C 109.3 . . ?
H28B C28 H28C 109.3 . . ?
N6 C29 C23 112.6(16) . . ?
N6 C29 H29A 109.2 . . ?
C23 C29 H29A 109.1 . . ?
N6 C29 H29B 109.1 . . ?
C23 C29 H29B 108.9 . . ?
H29A C29 H29B 107.8 . . ?
H30A C30 H30B 109.5 . . ?
C24 C30 H30C 108.8 . . ?
H30A C30 H30C 109.4 . . ?
H30B C30 H30C 109.4 . . ?
N8 C31 N9 113(2) . . ?
N8 C31 H31 123.8 . . ?
N9 C31 H31 122.9 . . ?
N9 C32 N7 111.1(19) . . ?
N9 C32 H32 125.3 . . ?
N7 C32 H32 123.6 . . ?
N18 C33 N16 110.8(19) . . ?
N18 C33 H33 124.6 . . ?
N16 C33 H33 124.5 . . ?
N17 C34 N16 107.8(19) . . ?
N17 C34 H34 126.0 . . ?
N16 C34 H34 126.1 . . ?
N4 C35 N6 108(2) . . ?
N4 C35 H35 126.1 . . ?
N6 C35 H35 126.1 . . ?
N5 C36 N4 114(2) . . ?
F9 F7 Si2 89(5) 3_556 . ?
F9 F7 F8 77.3(19) 3_556 3_556 ?
Si2 F7 F8 59(2) . 3_556 ?
Si2 F8 F7 54.6(17) . 3_556 ?
C14 N1 N2 108.8(19) . . ?
C14 N1 C11 133.2(18) . . ?
N2 N1 C11 117.7(17) . . ?
C13 N2 N1 104.7(19) . . ?
C14 N3 C13 103.3(18) . . ?
C14 N3 Ag1 131.4(15) . . ?
C13 N3 Ag1 125.0(16) . . ?
C35 N4 C36 105(2) . . ?
C35 N4 Ag1 127.9(16) . . ?
C36 N4 Ag1 127.0(18) . . ?
C36 N5 N6 101.6(18) . . ?
C35 N6 N5 111.5(18) . . ?
C35 N6 C29 130.1(19) . . ?
N5 N6 C29 118.3(17) . . ?
C32 N7 N8 109.3(17) . . ?
C32 N7 C25 131.2(17) . . ?
N8 N7 C25 119.5(16) . . ?
C31 N8 N7 102.5(19) . . ?
C32 N9 C31 104(2) . . ?
C32 N9 Ag2 127.4(17) . . ?
C31 N9 Ag2 128.8(17) . . ?
C16 N10 C15 100.2(19) . . ?
C16 N10 Ag2 131.8(18) . . ?
C15 N10 Ag2 127.9(17) . . ?
C16 N11 N12 101.9(19) . . ?
C15 N12 N11 107.7(18) . . ?
C15 N12 C7 135.0(18) . . ?
N11 N12 C7 117.2(18) . . ?
C17 N13 N15 110.2(17) . . ?
C17 N13 C9 130.7(19) . . ?
N15 N13 C9 118.9(19) . . ?
C17 N14 C18 102(2) . . ?
C17 N14 Ag3 124.4(17) . . ?
C18 N14 Ag3 132.2(18) . . ?
C18 N15 N13 105(2) . . ?
C34 N16 C33 104.2(19) . . ?
C34 N16 Ag3 125.0(15) . . ?
C33 N16 Ag3 130.8(15) . . ?
C34 N17 N18 109.9(16) . . ?
C34 N17 C27 130.3(18) . . ?
N18 N17 C27 119.9(17) . . ?
C33 N18 N17 107.1(17) . . ?
O3W O3W O3W 90.00(7) 4_656 2_655 ?
F5 Si1 F6 90.5(14) . . ?
F5 Si1 F4 92.3(12) . . ?
F6 Si1 F4 90.2(11) . . ?
F5 Si1 F2 179.4(17) . . ?
F6 Si1 F2 89.0(15) . . ?
F4 Si1 F2 87.4(12) . . ?
F5 Si1 F3 92.8(12) . . ?
F6 Si1 F3 89.3(11) . . ?
F4 Si1 F3 174.9(12) . . ?
F2 Si1 F3 87.5(11) . . ?
F5 Si1 F1 86.8(12) . . ?
F6 Si1 F1 176.9(15) . . ?
F4 Si1 F1 91.4(10) . . ?
F2 Si1 F1 93.7(14) . . ?
F3 Si1 F1 89.4(10) . . ?
F7 Si2 F7 142(9) 3_556 . ?
F7 Si2 F8 95(5) 3_556 3_556 ?
F7 Si2 F8 67(3) . 3_556 ?
F7 Si2 F8 67(3) 3_556 . ?
F7 Si2 F8 95(5) . . ?
F8 Si2 F8 124(8) 3_556 . ?
F8 Si2 F9 64(4) 3_556 3_556 ?
F8 Si2 F9 68(4) . 3_556 ?
F7 Si2 F9 100(6) . . ?
F8 Si2 F9 68(4) 3_556 . ?
F8 Si2 F9 64(4) . . ?
F9 Si2 F9 60(4) 3_556 . ?

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

C6 C1 C2 C3 5(3) . . . . ?
C7 C1 C2 C3 -175.5(16) . . . . ?
C6 C1 C2 C8 -177.0(19) . . . . ?
C7 C1 C2 C8 2(3) . . . . ?
C1 C2 C3 C4 -1(3) . . . . ?
C8 C2 C3 C4 -178.9(17) . . . . ?
C1 C2 C3 C9 179.6(17) . . . . ?
C8 C2 C3 C9 2(3) . . . . ?
C2 C3 C4 C5 0(3) . . . . ?
C9 C3 C4 C5 179.4(17) . . . . ?
C2 C3 C4 C10 -179.5(17) . . . . ?
C9 C3 C4 C10 0(3) . . . . ?
C3 C4 C5 C6 -3(3) . . . . ?
C10 C4 C5 C6 176.5(18) . . . . ?
C3 C4 C5 C11 172.6(16) . . . . ?
C10 C4 C5 C11 -8(3) . . . . ?
C2 C1 C6 C5 -8(3) . . . . ?
C7 C1 C6 C5 172.4(17) . . . . ?
C2 C1 C6 C12 174.8(18) . . . . ?
C7 C1 C6 C12 -4(3) . . . . ?
C4 C5 C6 C1 7(3) . . . . ?
C11 C5 C6 C1 -168.1(18) . . . . ?
C4 C5 C6 C12 -175.6(17) . . . . ?
C11 C5 C6 C12 9(3) . . . . ?
C6 C1 C7 N12 101(2) . . . . ?
C2 C1 C7 N12 -78(3) . . . . ?
C4 C3 C9 N13 -106(2) . . . . ?
C2 C3 C9 N13 74(3) . . . . ?
C6 C5 C11 N1 -89(2) . . . . ?
C4 C5 C11 N1 95.7(19) . . . . ?
C24 C19 C20 C21 1(3) . . . . ?
C25 C19 C20 C21 175.9(19) . . . . ?
C24 C19 C20 C26 173.8(19) . . . . ?
C25 C19 C20 C26 -11(3) . . . . ?
C19 C20 C21 C22 -4(3) . . . . ?
C26 C20 C21 C22 -177.2(19) . . . . ?
C19 C20 C21 C27 178.2(19) . . . . ?
C26 C20 C21 C27 5(3) . . . . ?
C20 C21 C22 C23 2(3) . . . . ?
C27 C21 C22 C23 -179.7(16) . . . . ?
C20 C21 C22 C28 178.6(19) . . . . ?
C27 C21 C22 C28 -3(3) . . . . ?
C21 C22 C23 C24 3(3) . . . . ?
C28 C22 C23 C24 -174.2(17) . . . . ?
C21 C22 C23 C29 -172.8(18) . . . . ?
C28 C22 C23 C29 10(3) . . . . ?
C29 C23 C24 C19 169.4(18) . . . . ?
C22 C23 C24 C19 -6(3) . . . . ?
C29 C23 C24 C30 -8(3) . . . . ?
C22 C23 C24 C30 176.4(17) . . . . ?
C20 C19 C24 C23 4(3) . . . . ?
C25 C19 C24 C23 -170.9(18) . . . . ?
C20 C19 C24 C30 -177.6(19) . . . . ?
C25 C19 C24 C30 7(3) . . . . ?
C20 C19 C25 N7 85(3) . . . . ?
C24 C19 C25 N7 -100(3) . . . . ?
C20 C21 C27 N17 -75(2) . . . . ?
C22 C21 C27 N17 107(2) . . . . ?
C24 C23 C29 N6 95(2) . . . . ?
C22 C23 C29 N6 -90(2) . . . . ?
N3 C14 N1 N2 -1(3) . . . . ?
N3 C14 N1 C11 -175(2) . . . . ?
C5 C11 N1 C14 -8(3) . . . . ?
C5 C11 N1 N2 179.3(17) . . . . ?
N3 C13 N2 N1 -3(3) . . . . ?
C14 N1 N2 C13 2(3) . . . . ?
C11 N1 N2 C13 177(2) . . . . ?
N1 C14 N3 C13 -1(3) . . . . ?
N1 C14 N3 Ag1 -174.9(16) . . . . ?
N2 C13 N3 C14 2(3) . . . . ?
N2 C13 N3 Ag1 177.0(17) . . . . ?
N6 C35 N4 C36 2(3) . . . . ?
N6 C35 N4 Ag1 176.0(13) . . . . ?
N5 C36 N4 C35 0(3) . . . . ?
N5 C36 N4 Ag1 -174.4(16) . . . . ?
N4 C36 N5 N6 -2(3) . . . . ?
N4 C35 N6 N5 -3(3) . . . . ?
N4 C35 N6 C29 179.2(19) . . . . ?
C36 N5 N6 C35 3(2) . . . . ?
C36 N5 N6 C29 -179.2(19) . . . . ?
C23 C29 N6 C35 -3(3) . . . . ?
C23 C29 N6 N5 179.4(18) . . . . ?
N9 C32 N7 N8 1(3) . . . . ?
N9 C32 N7 C25 180(2) . . . . ?
C19 C25 N7 C32 7(4) . . . . ?
C19 C25 N7 N8 -174(2) . . . . ?
N9 C31 N8 N7 3(3) . . . . ?
C32 N7 N8 C31 -2(3) . . . . ?
C25 N7 N8 C31 178(2) . . . . ?
N7 C32 N9 C31 1(3) . . . . ?
N7 C32 N9 Ag2 -179.8(15) . . . . ?
N8 C31 N9 C32 -3(3) . . . . ?
N8 C31 N9 Ag2 178.2(17) . . . . ?
N10 Ag2 N9 C32 116(3) . . . . ?
N10 Ag2 N9 C31 -66(4) . . . . ?
N11 C16 N10 C15 -1(3) . . . . ?
N11 C16 N10 Ag2 -177(2) . . . . ?
N12 C15 N10 C16 1(3) . . . . ?
N12 C15 N10 Ag2 177.5(17) . . . . ?
N9 Ag2 N10 C16 62(4) . . . . ?
N9 Ag2 N10 C15 -114(3) . . . . ?
N10 C16 N11 N12 0(3) . . . . ?
N10 C15 N12 N11 -1(3) . . . . ?
N10 C15 N12 C7 -176(3) . . . . ?
C16 N11 N12 C15 0(3) . . . . ?
C16 N11 N12 C7 177(2) . . . . ?
C1 C7 N12 C15 -11(4) . . . . ?
C1 C7 N12 N11 174(2) . . . . ?
N14 C17 N13 N15 6(3) . . . . ?
N14 C17 N13 C9 -179(2) . . . . ?
C3 C9 N13 C17 30(4) . . . . ?
C3 C9 N13 N15 -156(2) . . . . ?
N13 C17 N14 C18 -7(3) . . . . ?
N13 C17 N14 Ag3 -177.4(14) . . . . ?
N15 C18 N14 C17 6(3) . . . . ?
N15 C18 N14 Ag3 175.7(19) . . . . ?
Ag3 Ag3 N14 C17 -158.4(19) 6_545 . . . ?
Ag3 Ag3 N14 C18 34(2) 6_545 . . . ?
N14 C18 N15 N13 -3(3) . . . . ?
C17 N13 N15 C18 -2(3) . . . . ?
C9 N13 N15 C18 -177(2) . . . . ?
N17 C34 N16 C33 -4(2) . . . . ?
N17 C34 N16 Ag3 177.2(14) . . . . ?
N18 C33 N16 C34 4(3) . . . . ?
N18 C33 N16 Ag3 -176.8(16) . . . . ?
Ag3 Ag3 N16 C34 151.7(19) 6_545 . . . ?
Ag3 Ag3 N16 C33 -27(2) 6_545 . . . ?
N16 C34 N17 N18 2(2) . . . . ?
N16 C34 N17 C27 -176(2) . . . . ?
C21 C27 N17 C34 -31(3) . . . . ?
C21 C27 N17 N18 150.9(19) . . . . ?
N16 C33 N18 N17 -3(3) . . . . ?
C34 N17 N18 C33 0(2) . . . . ?
C27 N17 N18 C33 179.3(19) . . . . ?
F9 F7 Si2 F7 -9.0(18) 3_556 . . 3_556 ?
F8 F7 Si2 F7 67(3) 3_556 . . 3_556 ?
F9 F7 Si2 F8 -76(3) 3_556 . . 3_556 ?
F9 F7 Si2 F8 49(5) 3_556 . . . ?
F8 F7 Si2 F8 125(7) 3_556 . . . ?
F8 F7 Si2 F9 76(3) 3_556 . . 3_556 ?
F9 F7 Si2 F9 -15(3) 3_556 . . . ?
F8 F7 Si2 F9 61(3) 3_556 . . . ?
F7 F8 Si2 F7 -146(7) 3_556 . . . ?
F7 F8 Si2 F8 -80(4) 3_556 . . 3_556 ?
F7 F8 Si2 F9 -113(5) 3_556 . . 3_556 ?
F7 F8 Si2 F9 -47(3) 3_556 . . . ?
F9 F9 Si2 F7 -163(4) 3_556 . . 3_556 ?
F7 F9 Si2 F7 174.4(14) 3_556 . . . ?
F9 F9 Si2 F7 12(3) 3_556 . . . ?
F7 F9 Si2 F8 -126(4) 3_556 . . 3_556 ?
F9 F9 Si2 F8 71(3) 3_556 . . 3_556 ?
F7 F9 Si2 F8 83(3) 3_556 . . . ?
F9 F9 Si2 F8 -79(3) 3_556 . . . ?
F7 F9 Si2 F9 163(4) 3_556 . . 3_556 ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         4.402
_refine_diff_density_min         -4.658
_refine_diff_density_rms         0.458

#End

data_5
_database_code_depnum_ccdc_archive 'CCDC 688581'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H44 Ag2 N12, 2(N O3), H2 O'
_chemical_formula_sum            'C56 H46 Ag2 N14 O7'
_chemical_formula_weight         1242.81

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.825(2)
_cell_length_b                   13.982(3)
_cell_length_c                   17.485(4)
_cell_angle_alpha                72.81(3)
_cell_angle_beta                 71.67(3)
_cell_angle_gamma                75.76(3)
_cell_volume                     2584.1(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    20799
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.6

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1256
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8859
_exptl_absorpt_correction_T_max  0.9145
_exptl_absorpt_process_details   SADABS

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22375
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         25.01
_reflns_number_total             9079
_reflns_number_gt                6101
_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)+(0.0615P)²+2.5926P] 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         9079
_refine_ls_number_parameters     712
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.1448
_refine_ls_wR_factor_gt          0.1294
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_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 0.28348(4) 0.45473(4) 0.03650(3) 0.07318(18) Uani 1 1 d . . .
Ag2 Ag 0.32894(4) -0.00640(4) 0.42009(3) 0.0897(2) Uani 1 1 d . . .
C1 C 0.2137(5) 0.4575(4) -0.1291(3) 0.0603(13) Uani 1 1 d . . .
H1 H 0.2726 0.4985 -0.1552 0.072 Uiso 1 1 calc R . .
C2 C 0.1628(5) 0.4298(4) -0.1779(3) 0.0600(13) Uani 1 1 d . . .
H2 H 0.1866 0.4519 -0.2353 0.072 Uiso 1 1 calc R . .
C3 C 0.0772(5) 0.3696(4) -0.1412(3) 0.0668(15) Uani 1 1 d . . .
H3 H 0.0431 0.3478 -0.1729 0.080 Uiso 1 1 calc R . .
C4 C 0.0417(5) 0.3415(4) -0.0557(3) 0.0602(13) Uani 1 1 d . . .
H4 H -0.0183 0.3015 -0.0294 0.072 Uiso 1 1 calc R . .
C5 C 0.0948(4) 0.3723(3) -0.0090(3) 0.0475(11) Uani 1 1 d . . .
C6 C 0.0564(4) 0.3472(3) 0.0815(3) 0.0480(11) Uani 1 1 d . . .
C7 C -0.0253(5) 0.2838(4) 0.1356(3) 0.0615(14) Uani 1 1 d . . .
H7 H -0.0659 0.2449 0.1219 0.074 Uiso 1 1 calc R . .
C8 C -0.0322(5) 0.2918(4) 0.2129(3) 0.0631(14) Uani 1 1 d . . .
H8 H -0.0799 0.2593 0.2627 0.076 Uiso 1 1 calc R . .
C9 C 0.0622(5) 0.3897(4) 0.2684(3) 0.0623(14) Uani 1 1 d . . .
H9A H -0.0039 0.3771 0.3178 0.075 Uiso 1 1 calc R . .
H9B H 0.0602 0.4626 0.2501 0.075 Uiso 1 1 calc R . .
C10 C 0.1801(4) 0.3404(3) 0.2913(3) 0.0473(11) Uani 1 1 d . . .
C11 C 0.2580(4) 0.2657(3) 0.2579(3) 0.0489(11) Uani 1 1 d . . .
H11 H 0.2394 0.2440 0.2186 0.059 Uiso 1 1 calc R . .
C12 C 0.3665(4) 0.2196(4) 0.2809(3) 0.0532(12) Uani 1 1 d . . .
H12 H 0.4175 0.1680 0.2570 0.064 Uiso 1 1 calc R . .
C13 C 0.3975(4) 0.2501(4) 0.3378(3) 0.0545(12) Uani 1 1 d . . .
C14 C 0.3194(5) 0.3299(4) 0.3734(3) 0.0548(13) Uani 1 1 d . . .
C15 C 0.3485(6) 0.3679(4) 0.4315(3) 0.0742(16) Uani 1 1 d . . .
H15 H 0.4205 0.3400 0.4467 0.089 Uiso 1 1 calc R . .
C16 C 0.2713(7) 0.4449(5) 0.4649(4) 0.0848(19) Uani 1 1 d . . .
H16 H 0.2917 0.4695 0.5019 0.102 Uiso 1 1 calc R . .
C17 C 0.1640(7) 0.4856(5) 0.4437(4) 0.0852(19) Uani 1 1 d . . .
H17 H 0.1119 0.5371 0.4673 0.102 Uiso 1 1 calc R . .
C18 C 0.1325(6) 0.4523(4) 0.3891(3) 0.0689(15) Uani 1 1 d . . .
H18 H 0.0590 0.4814 0.3763 0.083 Uiso 1 1 calc R . .
C19 C 0.2087(5) 0.3744(3) 0.3512(3) 0.0516(12) Uani 1 1 d . . .
C20 C 0.5122(5) 0.2011(4) 0.3650(4) 0.0778(17) Uani 1 1 d . . .
H20A H 0.5670 0.2499 0.3443 0.093 Uiso 1 1 calc R . .
H20B H 0.4924 0.1851 0.4251 0.093 Uiso 1 1 calc R . .
C21 C 0.6814(6) 0.0912(6) 0.2824(4) 0.0838(19) Uani 1 1 d . . .
H21 H 0.7319 0.1383 0.2513 0.101 Uiso 1 1 calc R . .
C22 C 0.7023(6) -0.0079(6) 0.2804(4) 0.0858(19) Uani 1 1 d . . .
H22 H 0.7696 -0.0419 0.2484 0.103 Uiso 1 1 calc R . .
C23 C 0.6034(5) -0.0481(4) 0.3358(3) 0.0615(14) Uani 1 1 d . . .
C24 C 0.5720(5) -0.1501(4) 0.3594(3) 0.0623(14) Uani 1 1 d . . .
C25 C 0.6578(6) -0.2334(5) 0.3378(4) 0.0834(19) Uani 1 1 d . . .
H25 H 0.7370 -0.2258 0.3086 0.100 Uiso 1 1 calc R . .
C26 C 0.6217(9) -0.3277(5) 0.3611(4) 0.103(3) Uani 1 1 d . . .
H26 H 0.6764 -0.3843 0.3474 0.123 Uiso 1 1 calc R . .
C27 C 0.5035(9) -0.3361(6) 0.4048(5) 0.099(2) Uani 1 1 d . . .
H27 H 0.4771 -0.3982 0.4202 0.119 Uiso 1 1 calc R . .
C28 C 0.4259(6) -0.2514(5) 0.4249(4) 0.0814(18) Uani 1 1 d . . .
H28 H 0.3471 -0.2579 0.4558 0.098 Uiso 1 1 calc R . .
C29 C 0.1656(6) 0.1475(5) 0.5325(4) 0.0779(17) Uani 1 1 d . . .
H29 H 0.2352 0.1368 0.5502 0.093 Uiso 1 1 calc R . .
C30 C 0.0667(7) 0.2137(5) 0.5650(4) 0.0853(19) Uani 1 1 d . . .
H30 H 0.0684 0.2450 0.6046 0.102 Uiso 1 1 calc R . .
C31 C -0.0332(7) 0.2317(5) 0.5369(4) 0.0866(19) Uani 1 1 d . . .
H31 H -0.1013 0.2761 0.5572 0.104 Uiso 1 1 calc R . .
C32 C -0.0341(5) 0.1840(4) 0.4780(3) 0.0690(15) Uani 1 1 d . . .
H32 H -0.1022 0.1960 0.4585 0.083 Uiso 1 1 calc R . .
C33 C 0.0682(5) 0.1181(4) 0.4487(3) 0.0542(12) Uani 1 1 d . . .
C34 C 0.0730(4) 0.0669(3) 0.3851(3) 0.0469(11) Uani 1 1 d . . .
C35 C -0.0200(5) 0.0598(4) 0.3546(3) 0.0590(13) Uani 1 1 d . . .
H35 H -0.1015 0.0870 0.3705 0.071 Uiso 1 1 calc R . .
C36 C 0.0350(5) 0.0041(4) 0.2962(3) 0.0669(15) Uani 1 1 d . . .
H36 H -0.0027 -0.0134 0.2641 0.080 Uiso 1 1 calc R . .
C37 C 0.2510(5) -0.0751(4) 0.2392(3) 0.0621(14) Uani 1 1 d . . .
H37A H 0.2173 -0.1116 0.2146 0.074 Uiso 1 1 calc R . .
H37B H 0.3016 -0.1246 0.2718 0.074 Uiso 1 1 calc R . .
C38 C 0.3282(5) -0.0044(3) 0.1706(3) 0.0496(11) Uani 1 1 d . . .
C39 C 0.2741(5) 0.0892(4) 0.1359(3) 0.0659(14) Uani 1 1 d . . .
H39 H 0.1906 0.1074 0.1524 0.079 Uiso 1 1 calc R . .
C40 C 0.3439(5) 0.1586(4) 0.0752(3) 0.0659(14) Uani 1 1 d . . .
H40 H 0.3047 0.2218 0.0520 0.079 Uiso 1 1 calc R . .
C41 C 0.4676(5) 0.1363(3) 0.0488(3) 0.0498(12) Uani 1 1 d . . .
C42 C 0.5244(5) 0.0390(4) 0.0823(3) 0.0566(13) Uani 1 1 d . . .
C43 C 0.6518(5) 0.0065(5) 0.0539(4) 0.0744(16) Uani 1 1 d . . .
H43 H 0.6989 0.0531 0.0159 0.089 Uiso 1 1 calc R . .
C44 C 0.7072(6) -0.0915(5) 0.0810(4) 0.0832(18) Uani 1 1 d . . .
H44 H 0.7900 -0.1110 0.0611 0.100 Uiso 1 1 calc R . .
C45 C 0.6375(7) -0.1604(5) 0.1381(4) 0.089(2) Uani 1 1 d . . .
H45 H 0.6744 -0.2268 0.1563 0.107 Uiso 1 1 calc R . .
C46 C 0.5140(6) -0.1332(4) 0.1691(3) 0.0701(15) Uani 1 1 d . . .
H46 H 0.4698 -0.1811 0.2081 0.084 Uiso 1 1 calc R . .
C47 C 0.4543(5) -0.0335(4) 0.1421(3) 0.0589(13) Uani 1 1 d . . .
C48 C 0.5367(5) 0.2184(4) -0.0099(3) 0.0634(14) Uani 1 1 d . . .
H48A H 0.6129 0.1876 -0.0416 0.076 Uiso 1 1 calc R . .
H48B H 0.4905 0.2610 -0.0484 0.076 Uiso 1 1 calc R . .
C49 C 0.6539(5) 0.2677(4) 0.0672(4) 0.0720(16) Uani 1 1 d . . .
H49 H 0.7240 0.2198 0.0589 0.086 Uiso 1 1 calc R . .
C50 C 0.6277(5) 0.3378(4) 0.1141(4) 0.0685(15) Uani 1 1 d . . .
H50 H 0.6757 0.3469 0.1437 0.082 Uiso 1 1 calc R . .
C51 C 0.5138(4) 0.3920(3) 0.1078(3) 0.0493(12) Uani 1 1 d . . .
C52 C 0.4392(4) 0.4747(4) 0.1458(3) 0.0498(12) Uani 1 1 d . . .
C53 C 0.4662(5) 0.4991(4) 0.2088(3) 0.0634(14) Uani 1 1 d . . .
H53 H 0.5328 0.4625 0.2282 0.076 Uiso 1 1 calc R . .
C54 C 0.3928(6) 0.5786(5) 0.2427(4) 0.0758(17) Uani 1 1 d . . .
H54 H 0.4106 0.5966 0.2842 0.091 Uiso 1 1 calc R . .
C55 C 0.2948(6) 0.6296(4) 0.2144(4) 0.0779(17) Uani 1 1 d . . .
H55 H 0.2439 0.6825 0.2366 0.093 Uiso 1 1 calc R . .
C56 C 0.2725(5) 0.6015(4) 0.1525(4) 0.0667(14) Uani 1 1 d . . .
H56 H 0.2052 0.6370 0.1334 0.080 Uiso 1 1 calc R . .
N1 N 0.1840(3) 0.4290(3) -0.0462(2) 0.0512(10) Uani 1 1 d . . .
N2 N 0.0422(4) 0.3549(3) 0.2041(2) 0.0554(10) Uani 1 1 d . . .
N3 N 0.0978(3) 0.3907(3) 0.1239(2) 0.0518(10) Uani 1 1 d . . .
N4 N 0.5745(4) 0.1091(4) 0.3373(3) 0.0698(12) Uani 1 1 d . . .
N5 N 0.5260(4) 0.0236(3) 0.3706(3) 0.0631(11) Uani 1 1 d . . .
N6 N 0.4586(5) -0.1598(3) 0.4022(3) 0.0674(12) Uani 1 1 d . . .
N7 N 0.1675(4) 0.0975(3) 0.4769(2) 0.0586(11) Uani 1 1 d . . .
N8 N 0.1785(4) 0.0172(3) 0.3481(2) 0.0516(10) Uani 1 1 d . . .
N9 N 0.1526(4) -0.0207(3) 0.2937(2) 0.0562(10) Uani 1 1 d . . .
N10 N 0.5599(4) 0.2812(3) 0.0360(3) 0.0560(10) Uani 1 1 d . . .
N11 N 0.4730(3) 0.3569(3) 0.0603(2) 0.0498(10) Uani 1 1 d . . .
N12 N 0.3416(4) 0.5262(3) 0.1177(2) 0.0521(10) Uani 1 1 d . . .
N13 N 0.0332(7) 0.8387(6) 0.1633(6) 0.106(2) Uani 1 1 d . . .
N14 N 0.7196(4) 0.3698(4) 0.3680(3) 0.0691(12) Uani 1 1 d . . .
O1 O 0.0187(7) 0.7822(7) 0.2305(5) 0.163(3) Uani 1 1 d . . .
O2 O -0.0431(9) 0.9036(9) 0.1528(6) 0.264(6) Uani 1 1 d . . .
O3 O 0.1160(8) 0.8295(6) 0.1062(5) 0.205(4) Uani 1 1 d . . .
O4 O 0.7417(4) 0.2755(4) 0.3796(3) 0.0947(13) Uani 1 1 d . . .
O5 O 0.6530(5) 0.4182(5) 0.3267(4) 0.150(3) Uani 1 1 d . . .
O6 O 0.7690(5) 0.4105(4) 0.3980(3) 0.1099(16) Uani 1 1 d . . .
O1W O 0.9200(6) 0.1061(4) 0.0566(4) 0.150(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
C2 C3 1.355(7) . ?
C2 C1 1.368(7) . ?
C2 H2 0.9300 . ?
Ag1 N1 2.278(4) . ?
Ag1 N12 2.297(4) . ?
Ag1 N11 2.410(4) . ?
Ag1 N3 2.451(4) . ?
Ag2 N7 2.244(4) . ?
Ag2 N5 2.314(4) . ?
Ag2 N6 2.350(5) . ?
Ag2 N8 2.394(4) . ?
N12 C56 1.337(7) . ?
N12 C52 1.353(6) . ?
N2 C8 1.338(6) . ?
N2 N3 1.349(5) . ?
N2 C9 1.451(6) . ?
N1 C1 1.339(6) . ?
N1 C5 1.356(6) . ?
N10 C49 1.336(7) . ?
N10 N11 1.347(5) . ?
N10 C48 1.471(6) . ?
N11 C51 1.331(6) . ?
N3 C6 1.342(6) . ?
C52 C53 1.388(7) . ?
C52 C51 1.463(7) . ?
N8 C34 1.338(6) . ?
N8 N9 1.357(5) . ?
C6 C7 1.402(6) . ?
C6 C5 1.459(6) . ?
N9 C36 1.338(6) . ?
N9 C37 1.461(6) . ?
C47 C38 1.411(7) . ?
C47 C46 1.414(7) . ?
C47 C42 1.431(7) . ?
C13 C12 1.365(7) . ?
C13 C14 1.424(7) . ?
C13 C20 1.514(7) . ?
N7 C33 1.348(6) . ?
N7 C29 1.349(7) . ?
C38 C39 1.361(7) . ?
C38 C37 1.517(7) . ?
C33 C32 1.384(7) . ?
C33 C34 1.471(7) . ?
N4 C21 1.344(8) . ?
N4 N5 1.346(6) . ?
N4 C20 1.452(7) . ?
C10 C11 1.352(6) . ?
C10 C19 1.425(6) . ?
C10 C9 1.514(7) . ?
C34 C35 1.399(7) . ?
C41 C40 1.373(7) . ?
C41 C42 1.404(7) . ?
C41 C48 1.509(7) . ?
C11 C12 1.409(7) . ?
C11 H11 0.9300 . ?
N5 C23 1.331(6) . ?
C40 C39 1.408(7) . ?
C40 H40 0.9300 . ?
C35 C36 1.369(7) . ?
C35 H35 0.9300 . ?
N6 C24 1.333(7) . ?
N6 C28 1.340(7) . ?
C7 C8 1.364(7) . ?
C7 H7 0.9300 . ?
C42 C43 1.432(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C4 C3 1.380(7) . ?
C4 C5 1.384(6) . ?
C4 H4 0.9300 . ?
C51 C50 1.394(7) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C23 C22 1.383(8) . ?
C23 C24 1.469(8) . ?
C14 C19 1.424(7) . ?
C14 C15 1.436(7) . ?
C53 C54 1.389(8) . ?
C53 H53 0.9300 . ?
C12 H12 0.9300 . ?
C32 C31 1.386(8) . ?
C32 H32 0.9300 . ?
C3 H3 0.9300 . ?
C39 H39 0.9300 . ?
C19 C18 1.417(7) . ?
C1 H1 0.9300 . ?
C43 C44 1.379(8) . ?
C43 H43 0.9300 . ?
C24 C25 1.402(8) . ?
C8 H8 0.9300 . ?
C46 C45 1.387(8) . ?
C46 H46 0.9300 . ?
C36 H36 0.9300 . ?
C50 C49 1.376(8) . ?
C50 H50 0.9300 . ?
C22 C21 1.354(9) . ?
C22 H22 0.9300 . ?
C55 C54 1.356(8) . ?
C55 C56 1.371(8) . ?
C55 H55 0.9300 . ?
C49 H49 0.9300 . ?
C56 H56 0.9300 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C54 H54 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C15 C16 1.374(8) . ?
C15 H15 0.9300 . ?
C44 C45 1.381(9) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C18 C17 1.355(8) . ?
C18 H18 0.9300 . ?
C16 C17 1.374(9) . ?
C16 H16 0.9300 . ?
C29 C30 1.381(9) . ?
C29 H29 0.9300 . ?
C17 H17 0.9300 . ?
C31 C30 1.359(9) . ?
C31 H31 0.9300 . ?
C28 C27 1.370(9) . ?
C28 H28 0.9300 . ?
C30 H30 0.9300 . ?
C25 C26 1.392(10) . ?
C25 H25 0.9300 . ?
C27 C26 1.380(10) . ?
C27 H27 0.9300 . ?
C21 H21 0.9300 . ?
C26 H26 0.9300 . ?
N14 O5 1.185(6) . ?
N14 O6 1.215(6) . ?
N14 O4 1.247(6) . ?
N13 O2 1.130(9) . ?
N13 O3 1.171(9) . ?
N13 O1 1.194(9) . ?

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
C3 C2 C1 118.9(5) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
N1 Ag1 N12 162.34(14) . . ?
N1 Ag1 N11 125.44(14) . . ?
N12 Ag1 N11 71.84(14) . . ?
N1 Ag1 N3 71.15(13) . . ?
N12 Ag1 N3 105.45(14) . . ?
N11 Ag1 N3 117.78(12) . . ?
N7 Ag2 N5 126.17(16) . . ?
N7 Ag2 N6 158.10(16) . . ?
N5 Ag2 N6 71.40(17) . . ?
N7 Ag2 N8 72.77(15) . . ?
N5 Ag2 N8 130.40(14) . . ?
N6 Ag2 N8 106.96(15) . . ?
C56 N12 C52 117.7(4) . . ?
C56 N12 Ag1 124.0(4) . . ?
C52 N12 Ag1 116.8(3) . . ?
C8 N2 N3 112.1(4) . . ?
C8 N2 C9 127.9(4) . . ?
N3 N2 C9 119.9(4) . . ?
C1 N1 C5 117.3(4) . . ?
C1 N1 Ag1 125.1(3) . . ?
C5 N1 Ag1 117.3(3) . . ?
C49 N10 N11 111.3(4) . . ?
C49 N10 C48 128.7(5) . . ?
N11 N10 C48 119.5(4) . . ?
C51 N11 N10 106.0(4) . . ?
C51 N11 Ag1 112.7(3) . . ?
N10 N11 Ag1 141.0(3) . . ?
C6 N3 N2 104.7(4) . . ?
C6 N3 Ag1 109.9(3) . . ?
N2 N3 Ag1 141.0(3) . . ?
N12 C52 C53 121.0(5) . . ?
N12 C52 C51 117.3(4) . . ?
C53 C52 C51 121.7(5) . . ?
C34 N8 N9 105.2(4) . . ?
C34 N8 Ag2 111.4(3) . . ?
N9 N8 Ag2 141.3(3) . . ?
N3 C6 C7 110.7(4) . . ?
N3 C6 C5 119.7(4) . . ?
C7 C6 C5 129.5(5) . . ?
C36 N9 N8 111.4(4) . . ?
C36 N9 C37 129.4(5) . . ?
N8 N9 C37 119.1(4) . . ?
C38 C47 C46 122.1(5) . . ?
C38 C47 C42 119.3(4) . . ?
C46 C47 C42 118.5(5) . . ?
C12 C13 C14 119.2(5) . . ?
C12 C13 C20 122.0(5) . . ?
C14 C13 C20 118.8(5) . . ?
C33 N7 C29 117.2(5) . . ?
C33 N7 Ag2 118.0(3) . . ?
C29 N7 Ag2 124.6(4) . . ?
C39 C38 C47 119.4(5) . . ?
C39 C38 C37 119.0(5) . . ?
C47 C38 C37 121.6(4) . . ?
N7 C33 C32 122.0(5) . . ?
N7 C33 C34 116.9(4) . . ?
C32 C33 C34 121.0(5) . . ?
C21 N4 N5 110.1(5) . . ?
C21 N4 C20 130.1(5) . . ?
N5 N4 C20 119.8(5) . . ?
C11 C10 C19 119.1(4) . . ?
C11 C10 C9 122.9(4) . . ?
C19 C10 C9 118.0(4) . . ?
N8 C34 C35 110.6(4) . . ?
N8 C34 C33 119.7(4) . . ?
C35 C34 C33 129.7(5) . . ?
C40 C41 C42 117.8(5) . . ?
C40 C41 C48 119.1(4) . . ?
C42 C41 C48 123.0(5) . . ?
C10 C11 C12 122.1(4) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C23 N5 N4 106.6(4) . . ?
C23 N5 Ag2 113.8(4) . . ?
N4 N5 Ag2 133.0(3) . . ?
C41 C40 C39 122.4(5) . . ?
C41 C40 H40 118.8 . . ?
C39 C40 H40 118.8 . . ?
C36 C35 C34 105.1(5) . . ?
C36 C35 H35 127.5 . . ?
C34 C35 H35 127.5 . . ?
C24 N6 C28 119.0(5) . . ?
C24 N6 Ag2 114.8(4) . . ?
C28 N6 Ag2 126.0(4) . . ?
C8 C7 C6 105.0(5) . . ?
C8 C7 H7 127.5 . . ?
C6 C7 H7 127.5 . . ?
C41 C42 C47 120.4(5) . . ?
C41 C42 C43 121.6(5) . . ?
C47 C42 C43 117.8(5) . . ?
N2 C9 C10 114.8(4) . . ?
N2 C9 H9A 108.6 . . ?
C10 C9 H9A 108.6 . . ?
N2 C9 H9B 108.6 . . ?
C10 C9 H9B 108.6 . . ?
H9A C9 H9B 107.5 . . ?
C3 C4 C5 120.4(5) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
N11 C51 C50 110.2(5) . . ?
N11 C51 C52 120.0(4) . . ?
C50 C51 C52 129.7(5) . . ?
N1 C5 C4 120.7(4) . . ?
N1 C5 C6 117.4(4) . . ?
C4 C5 C6 121.9(4) . . ?
N9 C37 C38 112.4(4) . . ?
N9 C37 H37A 109.1 . . ?
C38 C37 H37A 109.1 . . ?
N9 C37 H37B 109.1 . . ?
C38 C37 H37B 109.1 . . ?
H37A C37 H37B 107.9 . . ?
N5 C23 C22 109.5(5) . . ?
N5 C23 C24 118.6(5) . . ?
C22 C23 C24 131.9(6) . . ?
C19 C14 C13 119.7(4) . . ?
C19 C14 C15 118.3(5) . . ?
C13 C14 C15 122.0(5) . . ?
C52 C53 C54 119.5(5) . . ?
C52 C53 H53 120.3 . . ?
C54 C53 H53 120.3 . . ?
C13 C12 C11 120.6(5) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C33 C32 C31 118.8(6) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C2 C3 C4 118.6(5) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C38 C39 C40 120.4(5) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C18 C19 C14 117.9(5) . . ?
C18 C19 C10 122.9(5) . . ?
C14 C19 C10 119.2(4) . . ?
N1 C1 C2 124.0(5) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C44 C43 C42 122.2(6) . . ?
C44 C43 H43 118.9 . . ?
C42 C43 H43 118.9 . . ?
N6 C24 C25 121.6(6) . . ?
N6 C24 C23 117.0(5) . . ?
C25 C24 C23 121.4(6) . . ?
N2 C8 C7 107.5(4) . . ?
N2 C8 H8 126.2 . . ?
C7 C8 H8 126.2 . . ?
C45 C46 C47 120.8(6) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 H46 119.6 . . ?
N9 C36 C35 107.7(5) . . ?
N9 C36 H36 126.1 . . ?
C35 C36 H36 126.1 . . ?
C49 C50 C51 105.1(5) . . ?
C49 C50 H50 127.4 . . ?
C51 C50 H50 127.4 . . ?
C21 C22 C23 106.1(6) . . ?
C21 C22 H22 127.0 . . ?
C23 C22 H22 127.0 . . ?
C54 C55 C56 118.6(6) . . ?
C54 C55 H55 120.7 . . ?
C56 C55 H55 120.7 . . ?
N10 C49 C50 107.3(5) . . ?
N10 C49 H49 126.3 . . ?
C50 C49 H49 126.3 . . ?
N12 C56 C55 124.0(6) . . ?
N12 C56 H56 118.0 . . ?
C55 C56 H56 118.0 . . ?
N10 C48 C41 110.7(4) . . ?
N10 C48 H48A 109.5 . . ?
C41 C48 H48A 109.5 . . ?
N10 C48 H48B 109.5 . . ?
C41 C48 H48B 109.5 . . ?
H48A C48 H48B 108.1 . . ?
C55 C54 C53 119.2(5) . . ?
C55 C54 H54 120.4 . . ?
C53 C54 H54 120.4 . . ?
N4 C20 C13 114.7(4) . . ?
N4 C20 H20A 108.6 . . ?
C13 C20 H20A 108.6 . . ?
N4 C20 H20B 108.6 . . ?
C13 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
C16 C15 C14 120.7(6) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C43 C44 C45 118.9(6) . . ?
C43 C44 H44 120.5 . . ?
C45 C44 H44 120.5 . . ?
C44 C45 C46 121.6(6) . . ?
C44 C45 H45 119.2 . . ?
C46 C45 H45 119.2 . . ?
C17 C18 C19 121.6(6) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C15 C16 C17 120.0(6) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
N7 C29 C30 124.0(6) . . ?
N7 C29 H29 118.0 . . ?
C30 C29 H29 118.0 . . ?
C18 C17 C16 121.4(6) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C30 C31 C32 120.3(6) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
N6 C28 C27 122.9(7) . . ?
N6 C28 H28 118.5 . . ?
C27 C28 H28 118.5 . . ?
C31 C30 C29 117.7(6) . . ?
C31 C30 H30 121.2 . . ?
C29 C30 H30 121.2 . . ?
C26 C25 C24 118.5(7) . . ?
C26 C25 H25 120.8 . . ?
C24 C25 H25 120.8 . . ?
C28 C27 C26 118.8(7) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
N4 C21 C22 107.7(6) . . ?
N4 C21 H21 126.2 . . ?
C22 C21 H21 126.2 . . ?
C27 C26 C25 119.1(6) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
O5 N14 O6 121.3(6) . . ?
O5 N14 O4 119.8(6) . . ?
O6 N14 O4 119.0(5) . . ?
O2 N13 O3 117.1(11) . . ?
O2 N13 O1 116.7(10) . . ?
O3 N13 O1 126.0(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
N1 Ag1 N12 C56 18.1(7) . . . . ?
N11 Ag1 N12 C56 -172.9(4) . . . . ?
N3 Ag1 N12 C56 -58.2(4) . . . . ?
N1 Ag1 N12 C52 -176.4(4) . . . . ?
N11 Ag1 N12 C52 -7.4(3) . . . . ?
N3 Ag1 N12 C52 107.3(3) . . . . ?
N12 Ag1 N1 C1 89.9(6) . . . . ?
N11 Ag1 N1 C1 -77.2(4) . . . . ?
N3 Ag1 N1 C1 171.6(4) . . . . ?
N12 Ag1 N1 C5 -96.5(5) . . . . ?
N11 Ag1 N1 C5 96.3(3) . . . . ?
N3 Ag1 N1 C5 -14.9(3) . . . . ?
C49 N10 N11 C51 0.3(5) . . . . ?
C48 N10 N11 C51 173.0(4) . . . . ?
C49 N10 N11 Ag1 173.0(4) . . . . ?
C48 N10 N11 Ag1 -14.2(7) . . . . ?
N1 Ag1 N11 C51 176.5(3) . . . . ?
N12 Ag1 N11 C51 0.6(3) . . . . ?
N3 Ag1 N11 C51 -97.7(3) . . . . ?
N1 Ag1 N11 N10 4.1(5) . . . . ?
N12 Ag1 N11 N10 -171.8(5) . . . . ?
N3 Ag1 N11 N10 89.9(4) . . . . ?
C8 N2 N3 C6 -0.4(5) . . . . ?
C9 N2 N3 C6 -177.5(4) . . . . ?
C8 N2 N3 Ag1 -152.8(4) . . . . ?
C9 N2 N3 Ag1 30.1(7) . . . . ?
N1 Ag1 N3 C6 18.1(3) . . . . ?
N12 Ag1 N3 C6 180.0(3) . . . . ?
N11 Ag1 N3 C6 -102.7(3) . . . . ?
N1 Ag1 N3 N2 169.6(5) . . . . ?
N12 Ag1 N3 N2 -28.5(5) . . . . ?
N11 Ag1 N3 N2 48.8(5) . . . . ?
C56 N12 C52 C53 0.3(6) . . . . ?
Ag1 N12 C52 C53 -166.1(3) . . . . ?
C56 N12 C52 C51 179.6(4) . . . . ?
Ag1 N12 C52 C51 13.2(5) . . . . ?
N7 Ag2 N8 C34 -8.5(3) . . . . ?
N5 Ag2 N8 C34 -131.7(3) . . . . ?
N6 Ag2 N8 C34 148.6(3) . . . . ?
N7 Ag2 N8 N9 -168.0(5) . . . . ?
N5 Ag2 N8 N9 68.8(5) . . . . ?
N6 Ag2 N8 N9 -10.9(5) . . . . ?
N2 N3 C6 C7 -0.1(5) . . . . ?
Ag1 N3 C6 C7 161.8(3) . . . . ?
N2 N3 C6 C5 177.7(4) . . . . ?
Ag1 N3 C6 C5 -20.4(5) . . . . ?
C34 N8 N9 C36 0.0(5) . . . . ?
Ag2 N8 N9 C36 160.2(4) . . . . ?
C34 N8 N9 C37 176.6(4) . . . . ?
Ag2 N8 N9 C37 -23.2(6) . . . . ?
N5 Ag2 N7 C33 131.0(3) . . . . ?
N6 Ag2 N7 C33 -89.6(5) . . . . ?
N8 Ag2 N7 C33 3.1(3) . . . . ?
N5 Ag2 N7 C29 -43.4(5) . . . . ?
N6 Ag2 N7 C29 96.0(6) . . . . ?
N8 Ag2 N7 C29 -171.3(4) . . . . ?
C46 C47 C38 C39 -173.0(5) . . . . ?
C42 C47 C38 C39 5.2(7) . . . . ?
C46 C47 C38 C37 7.0(7) . . . . ?
C42 C47 C38 C37 -174.7(4) . . . . ?
C29 N7 C33 C32 -3.0(7) . . . . ?
Ag2 N7 C33 C32 -177.8(4) . . . . ?
C29 N7 C33 C34 177.2(4) . . . . ?
Ag2 N7 C33 C34 2.4(5) . . . . ?
N9 N8 C34 C35 0.5(5) . . . . ?
Ag2 N8 C34 C35 -166.4(3) . . . . ?
N9 N8 C34 C33 -180.0(4) . . . . ?
Ag2 N8 C34 C33 13.1(5) . . . . ?
N7 C33 C34 N8 -11.2(6) . . . . ?
C32 C33 C34 N8 169.0(4) . . . . ?
N7 C33 C34 C35 168.2(4) . . . . ?
C32 C33 C34 C35 -11.6(7) . . . . ?
C19 C10 C11 C12 0.4(7) . . . . ?
C9 C10 C11 C12 -179.0(4) . . . . ?
C21 N4 N5 C23 -0.2(6) . . . . ?
C20 N4 N5 C23 -178.1(4) . . . . ?
C21 N4 N5 Ag2 -148.9(4) . . . . ?
C20 N4 N5 Ag2 33.2(7) . . . . ?
N7 Ag2 N5 C23 -176.5(3) . . . . ?
N6 Ag2 N5 C23 18.3(3) . . . . ?
N8 Ag2 N5 C23 -78.4(4) . . . . ?
N7 Ag2 N5 N4 -29.4(5) . . . . ?
N6 Ag2 N5 N4 165.4(5) . . . . ?
N8 Ag2 N5 N4 68.6(5) . . . . ?
C42 C41 C40 C39 2.4(8) . . . . ?
C48 C41 C40 C39 -173.8(5) . . . . ?
N8 C34 C35 C36 -0.7(5) . . . . ?
C33 C34 C35 C36 179.8(4) . . . . ?
N7 Ag2 N6 C24 -158.6(4) . . . . ?
N5 Ag2 N6 C24 -12.2(3) . . . . ?
N8 Ag2 N6 C24 115.5(3) . . . . ?
N7 Ag2 N6 C28 27.2(7) . . . . ?
N5 Ag2 N6 C28 173.5(5) . . . . ?
N8 Ag2 N6 C28 -58.7(5) . . . . ?
N3 C6 C7 C8 0.6(6) . . . . ?
C5 C6 C7 C8 -176.9(5) . . . . ?
C40 C41 C42 C47 -0.4(7) . . . . ?
C48 C41 C42 C47 175.7(4) . . . . ?
C40 C41 C42 C43 175.2(5) . . . . ?
C48 C41 C42 C43 -8.8(7) . . . . ?
C38 C47 C42 C41 -3.4(7) . . . . ?
C46 C47 C42 C41 174.9(5) . . . . ?
C38 C47 C42 C43 -179.1(5) . . . . ?
C46 C47 C42 C43 -0.8(7) . . . . ?
C8 N2 C9 C10 104.6(6) . . . . ?
N3 N2 C9 C10 -78.8(5) . . . . ?
C11 C10 C9 N2 -3.4(7) . . . . ?
C19 C10 C9 N2 177.1(4) . . . . ?
N10 N11 C51 C50 -0.3(5) . . . . ?
Ag1 N11 C51 C50 -175.4(3) . . . . ?
N10 N11 C51 C52 -179.0(4) . . . . ?
Ag1 N11 C51 C52 5.9(5) . . . . ?
N12 C52 C51 N11 -13.1(6) . . . . ?
C53 C52 C51 N11 166.2(4) . . . . ?
N12 C52 C51 C50 168.5(5) . . . . ?
C53 C52 C51 C50 -12.2(8) . . . . ?
C1 N1 C5 C4 3.1(7) . . . . ?
Ag1 N1 C5 C4 -171.0(3) . . . . ?
C1 N1 C5 C6 -175.8(4) . . . . ?
Ag1 N1 C5 C6 10.1(5) . . . . ?
C3 C4 C5 N1 -1.2(7) . . . . ?
C3 C4 C5 C6 177.7(5) . . . . ?
N3 C6 C5 N1 8.5(6) . . . . ?
C7 C6 C5 N1 -174.2(5) . . . . ?
N3 C6 C5 C4 -170.4(4) . . . . ?
C7 C6 C5 C4 6.9(8) . . . . ?
C36 N9 C37 C38 102.9(6) . . . . ?
N8 N9 C37 C38 -73.0(5) . . . . ?
C39 C38 C37 N9 -36.3(6) . . . . ?
C47 C38 C37 N9 143.7(5) . . . . ?
N4 N5 C23 C22 0.5(6) . . . . ?
Ag2 N5 C23 C22 156.0(4) . . . . ?
N4 N5 C23 C24 -178.6(4) . . . . ?
Ag2 N5 C23 C24 -23.1(5) . . . . ?
C12 C13 C14 C19 2.0(7) . . . . ?
C20 C13 C14 C19 -177.5(4) . . . . ?
C12 C13 C14 C15 -177.9(5) . . . . ?
C20 C13 C14 C15 2.6(7) . . . . ?
N12 C52 C53 C54 -1.0(7) . . . . ?
C51 C52 C53 C54 179.7(4) . . . . ?
C14 C13 C12 C11 -0.6(7) . . . . ?
C20 C13 C12 C11 178.9(5) . . . . ?
C10 C11 C12 C13 -0.7(7) . . . . ?
N7 C33 C32 C31 1.3(8) . . . . ?
C34 C33 C32 C31 -178.9(5) . . . . ?
C1 C2 C3 C4 2.2(8) . . . . ?
C5 C4 C3 C2 -1.5(8) . . . . ?
C47 C38 C39 C40 -3.3(8) . . . . ?
C37 C38 C39 C40 176.7(5) . . . . ?
C41 C40 C39 C38 -0.6(8) . . . . ?
C13 C14 C19 C18 178.9(4) . . . . ?
C15 C14 C19 C18 -1.2(7) . . . . ?
C13 C14 C19 C10 -2.2(7) . . . . ?
C15 C14 C19 C10 177.7(4) . . . . ?
C11 C10 C19 C18 179.9(4) . . . . ?
C9 C10 C19 C18 -0.6(7) . . . . ?
C11 C10 C19 C14 1.0(6) . . . . ?
C9 C10 C19 C14 -179.5(4) . . . . ?
C5 N1 C1 C2 -2.4(7) . . . . ?
Ag1 N1 C1 C2 171.1(4) . . . . ?
C3 C2 C1 N1 -0.3(8) . . . . ?
C41 C42 C43 C44 -174.3(5) . . . . ?
C47 C42 C43 C44 1.4(8) . . . . ?
C28 N6 C24 C25 -0.1(8) . . . . ?
Ag2 N6 C24 C25 -174.8(4) . . . . ?
C28 N6 C24 C23 179.9(5) . . . . ?
Ag2 N6 C24 C23 5.2(6) . . . . ?
N5 C23 C24 N6 12.2(7) . . . . ?
C22 C23 C24 N6 -166.6(6) . . . . ?
N5 C23 C24 C25 -167.7(5) . . . . ?
C22 C23 C24 C25 13.5(9) . . . . ?
N3 N2 C8 C7 0.8(6) . . . . ?
C9 N2 C8 C7 177.5(4) . . . . ?
C6 C7 C8 N2 -0.8(6) . . . . ?
C38 C47 C46 C45 178.0(5) . . . . ?
C42 C47 C46 C45 -0.2(8) . . . . ?
N8 N9 C36 C35 -0.4(6) . . . . ?
C37 N9 C36 C35 -176.6(4) . . . . ?
C34 C35 C36 N9 0.7(5) . . . . ?
N11 C51 C50 C49 0.3(6) . . . . ?
C52 C51 C50 C49 178.8(5) . . . . ?
N5 C23 C22 C21 -0.6(7) . . . . ?
C24 C23 C22 C21 178.3(5) . . . . ?
N11 N10 C49 C50 -0.1(6) . . . . ?
C48 N10 C49 C50 -172.0(5) . . . . ?
C51 C50 C49 N10 -0.1(6) . . . . ?
C52 N12 C56 C55 0.1(7) . . . . ?
Ag1 N12 C56 C55 165.5(4) . . . . ?
C54 C55 C56 N12 0.1(9) . . . . ?
C49 N10 C48 C41 89.3(6) . . . . ?
N11 N10 C48 C41 -82.1(5) . . . . ?
C40 C41 C48 N10 84.5(6) . . . . ?
C42 C41 C48 N10 -91.4(6) . . . . ?
C56 C55 C54 C53 -0.8(8) . . . . ?
C52 C53 C54 C55 1.2(8) . . . . ?
C21 N4 C20 C13 111.8(6) . . . . ?
N5 N4 C20 C13 -70.8(7) . . . . ?
C12 C13 C20 N4 -10.2(8) . . . . ?
C14 C13 C20 N4 169.3(5) . . . . ?
C19 C14 C15 C16 0.2(8) . . . . ?
C13 C14 C15 C16 -179.9(5) . . . . ?
C42 C43 C44 C45 -0.7(9) . . . . ?
C43 C44 C45 C46 -0.4(10) . . . . ?
C47 C46 C45 C44 0.9(9) . . . . ?
C14 C19 C18 C17 1.3(8) . . . . ?
C10 C19 C18 C17 -177.6(5) . . . . ?
C14 C15 C16 C17 0.9(9) . . . . ?
C33 N7 C29 C30 3.4(8) . . . . ?
Ag2 N7 C29 C30 177.8(4) . . . . ?
C19 C18 C17 C16 -0.2(9) . . . . ?
C15 C16 C17 C18 -0.9(10) . . . . ?
C33 C32 C31 C30 0.0(9) . . . . ?
C24 N6 C28 C27 -1.3(8) . . . . ?
Ag2 N6 C28 C27 172.8(4) . . . . ?
C32 C31 C30 C29 0.3(9) . . . . ?
N7 C29 C30 C31 -2.1(9) . . . . ?
N6 C24 C25 C26 1.0(8) . . . . ?
C23 C24 C25 C26 -179.1(5) . . . . ?
N6 C28 C27 C26 1.8(10) . . . . ?
N5 N4 C21 C22 -0.2(7) . . . . ?
C20 N4 C21 C22 177.4(6) . . . . ?
C23 C22 C21 N4 0.4(7) . . . . ?
C28 C27 C26 C25 -1.0(10) . . . . ?
C24 C25 C26 C27 -0.4(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.064

#End

data_6
_database_code_depnum_ccdc_archive 'CCDC 688582'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C60 H44 Ag2 N9 O2.98), 3(O2), N2, 4(O), 4(C)'
_chemical_formula_sum            'C124 H88 Ag4 N20 O16'
_chemical_formula_weight         2545.62

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/m
_symmetry_space_group_name_Hall  '-C 2y'

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

_cell_length_a                   7.8598(16)
_cell_length_b                   23.614(5)
_cell_length_c                   15.059(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.26(3)
_cell_angle_gamma                90.00
_cell_volume                     2758.5(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2620
_cell_measurement_theta_min      1.7247
_cell_measurement_theta_max      27.0346

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1288
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8355
_exptl_absorpt_correction_T_max  0.9125
_exptl_absorpt_process_details   SADABS

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10489
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.76
_diffrn_reflns_theta_max         25.01
_reflns_number_total             2496
_reflns_number_gt                2056
_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)+(0.1054P)²+15.3529P] 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       0.0021(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2496
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0844
_refine_ls_wR_factor_ref         0.2238
_refine_ls_wR_factor_gt          0.2106
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.130
_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 0.5000 0.64471(3) 0.5000 0.0816(5) Uani 1 2 d S . .
C1 C 0.7594(12) 0.5283(17) 0.9377(5) 0.33(3) Uani 1 1 d . . .
H1A H 0.8618 0.5471 0.9592 0.395 Uiso 1 1 calc R . .
C2 C 0.6194(15) 0.5592(9) 0.9082(6) 0.211(10) Uani 1 1 d . . .
H2A H 0.6243 0.5985 0.9098 0.254 Uiso 1 1 calc R . .
C3 C 0.4591(12) 0.5302(5) 0.8736(5) 0.118(6) Uani 1 1 d . . .
C4 C 0.3083(13) 0.5598(4) 0.8402(5) 0.078(3) Uani 1 1 d . . .
C5 C 0.1552(8) 0.5304(2) 0.8008(4) 0.0466(15) Uani 1 1 d . . .
C6 C 0.0033(11) 0.5584(3) 0.7596(5) 0.064(2) Uani 1 1 d . . .
H6A H 0.0005 0.5978 0.7595 0.077 Uiso 1 1 calc R . .
C7 C -0.1373(10) 0.5296(4) 0.7206(5) 0.072(2) Uani 1 1 d . . .
H7A H -0.2346 0.5493 0.6937 0.086 Uiso 1 1 calc R . .
C8 C 0.2990(18) 0.6238(4) 0.8420(6) 0.125(5) Uani 1 1 d . . .
H8A H 0.1868 0.6352 0.8547 0.150 Uiso 1 1 calc R . .
H8B H 0.3855 0.6380 0.8902 0.150 Uiso 1 1 calc R . .
C9 C 0.3706(14) 0.6239(4) 0.6827(6) 0.101(4) Uani 1 1 d . . .
H9A H 0.3831 0.5849 0.6781 0.121 Uiso 1 1 calc R . .
C10 C 0.3598(12) 0.7127(4) 0.6518(6) 0.089(3) Uani 1 1 d . . .
C11 C 0.3638(12) 0.7662(4) 0.6119(6) 0.091(3) Uani 1 1 d . . .
H11A H 0.3911 0.7706 0.5545 0.109 Uiso 1 1 calc R . .
C12 C 0.3252(12) 0.8121(4) 0.6619(6) 0.091(3) Uani 1 1 d . . .
H12A H 0.3289 0.8483 0.6379 0.109 Uiso 1 1 calc R . .
C13 C 0.2806(13) 0.8058(4) 0.7477(7) 0.103(4) Uani 1 1 d . . .
H13A H 0.2541 0.8377 0.7789 0.123 Uiso 1 1 calc R . .
C14 C 0.2751(13) 0.7531(4) 0.7873(6) 0.105(4) Uani 1 1 d . . .
H14A H 0.2456 0.7489 0.8443 0.126 Uiso 1 1 calc R . .
C15 C 0.3157(12) 0.7068(4) 0.7378(6) 0.090(3) Uani 1 1 d . . .
C16 C 0.547(5) 0.728(2) 0.9848(16) 0.21(2) Uani 0.50 1 d P . .
N1 N 0.3274(12) 0.6495(3) 0.7557(5) 0.098(3) Uani 1 1 d . . .
N2 N 0.3933(11) 0.6592(3) 0.6193(5) 0.092(3) Uani 1 1 d . . .
N3 N 0.5000 0.5000 0.5000 0.087(5) Uani 1 4 d S . .
N4 N 0.059(5) 0.5000 0.5201(17) 0.22(3) Uani 0.50 2 d SP . .
O1 O 0.540(2) 0.5453(5) 0.5504(9) 0.076(4) Uani 0.37 1 d P . .
O2 O 0.477(2) 0.5000 0.5744(11) 0.151(8) Uani 0.75 2 d SP . .
O3 O 0.5000 0.8019(14) 1.0000 0.48(3) Uani 1 2 d S . .
O4 O -0.0617(13) 0.5635(4) 0.4890(7) 0.130(7) Uani 0.75 1 d P . .


_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 N2 2.130(5) . ?
Ag1 N2 2.130(6) 2_656 ?
Ag1 O1 2.471(12) 2_656 ?
Ag1 O1 2.471(12) . ?
C1 C1 1.34(8) 6_565 ?
C1 C2 1.34(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.454(14) . ?
C2 H2A 0.9300 . ?
C3 C4 1.399(14) . ?
C3 C3 1.43(3) 6_565 ?
C4 C5 1.432(10) . ?
C4 C8 1.514(14) . ?
C5 C6 1.417(10) . ?
C5 C5 1.435(12) 6_565 ?
C6 C7 1.349(11) . ?
C6 H6A 0.9300 . ?
C7 C7 1.400(18) 6_565 ?
C7 H7A 0.9300 . ?
C8 N1 1.484(11) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N2 1.301(11) . ?
C9 N1 1.344(10) . ?
C9 H9A 0.9300 . ?
C10 N2 1.395(10) . ?
C10 C15 1.400(11) . ?
C10 C11 1.402(13) . ?
C11 C12 1.380(10) . ?
C11 H11A 0.9300 . ?
C12 C13 1.401(12) . ?
C12 H12A 0.9300 . ?
C13 C14 1.382(15) . ?
C13 H13A 0.9300 . ?
C14 C15 1.389(11) . ?
C14 H14A 0.9300 . ?
C15 N1 1.380(12) . ?
C16 C16 0.93(7) 2_657 ?
C16 O3 1.80(5) . ?
N3 O2 1.163(17) 5_666 ?
N3 O2 1.163(17) . ?
N3 O1 1.321(13) 5_666 ?
N3 O1 1.321(13) . ?
N3 O1 1.321(13) 2_656 ?
N3 O1 1.321(13) 6_565 ?
N4 N4 1.02(7) 5_566 ?
N4 O4 1.507(10) 5_566 ?
N4 O4 1.507(10) 2_556 ?
N4 O4 1.80(2) 6_565 ?
N4 O4 1.80(2) . ?
O1 O2 1.257(14) . ?
O1 O1 1.55(3) 2_656 ?
O2 O1 1.257(13) 6_565 ?
O3 C16 1.80(5) 2_657 ?
O4 O4 0.97(2) 2_556 ?
O4 N4 1.507(10) 5_566 ?

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 Ag1 N2 161.5(4) . 2_656 ?
N2 Ag1 O1 111.3(4) . 2_656 ?
N2 Ag1 O1 86.7(4) 2_656 2_656 ?
N2 Ag1 O1 86.7(4) . . ?
N2 Ag1 O1 111.3(4) 2_656 . ?
O1 Ag1 O1 36.5(7) 2_656 . ?
C1 C1 C2 123.1(15) 6_565 . ?
C1 C1 H1A 118.4 6_565 . ?
C2 C1 H1A 118.4 . . ?
C1 C2 C3 119(2) . . ?
C1 C2 H2A 120.6 . . ?
C3 C2 H2A 120.6 . . ?
C4 C3 C3 120.0(6) . 6_565 ?
C4 C3 C2 122.0(13) . . ?
C3 C3 C2 118.1(10) 6_565 . ?
C3 C4 C5 120.9(8) . . ?
C3 C4 C8 122.2(9) . . ?
C5 C4 C8 116.9(10) . . ?
C6 C5 C4 123.2(7) . . ?
C6 C5 C5 117.8(4) . 6_565 ?
C4 C5 C5 119.0(5) . 6_565 ?
C7 C6 C5 121.9(7) . . ?
C7 C6 H6A 119.0 . . ?
C5 C6 H6A 119.0 . . ?
C6 C7 C7 120.2(4) . 6_565 ?
C6 C7 H7A 119.9 . . ?
C7 C7 H7A 119.9 6_565 . ?
N1 C8 C4 112.1(6) . . ?
N1 C8 H8A 109.2 . . ?
C4 C8 H8A 109.2 . . ?
N1 C8 H8B 109.2 . . ?
C4 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N2 C9 N1 113.2(8) . . ?
N2 C9 H9A 123.4 . . ?
N1 C9 H9A 123.4 . . ?
N2 C10 C15 108.8(8) . . ?
N2 C10 C11 130.4(7) . . ?
C15 C10 C11 120.8(7) . . ?
C12 C11 C10 116.9(7) . . ?
C12 C11 H11A 121.5 . . ?
C10 C11 H11A 121.5 . . ?
C11 C12 C13 121.9(9) . . ?
C11 C12 H12A 119.1 . . ?
C13 C12 H12A 119.1 . . ?
C14 C13 C12 121.6(8) . . ?
C14 C13 H13A 119.2 . . ?
C12 C13 H13A 119.2 . . ?
C13 C14 C15 116.8(7) . . ?
C13 C14 H14A 121.6 . . ?
C15 C14 H14A 121.6 . . ?
N1 C15 C14 133.0(8) . . ?
N1 C15 C10 105.0(7) . . ?
C14 C15 C10 122.0(9) . . ?
C16 C16 O3 75.0(10) 2_657 . ?
C9 N1 C15 107.4(7) . . ?
C9 N1 C8 128.8(8) . . ?
C15 N1 C8 123.8(7) . . ?
C9 N2 C10 105.5(6) . . ?
C9 N2 Ag1 129.4(6) . . ?
C10 N2 Ag1 124.3(5) . . ?
O2 N3 O2 180.000(9) 5_666 . ?
O2 N3 O1 60.4(6) 5_666 5_666 ?
O2 N3 O1 119.6(6) . 5_666 ?
O2 N3 O1 119.6(6) 5_666 . ?
O2 N3 O1 60.4(6) . . ?
O1 N3 O1 180.0(6) 5_666 . ?
O2 N3 O1 60.4(6) 5_666 2_656 ?
O2 N3 O1 119.6(6) . 2_656 ?
O1 N3 O1 108.3(12) 5_666 2_656 ?
O1 N3 O1 71.7(12) . 2_656 ?
O2 N3 O1 119.6(6) 5_666 6_565 ?
O2 N3 O1 60.4(6) . 6_565 ?
O1 N3 O1 71.7(12) 5_666 6_565 ?
O1 N3 O1 108.3(12) . 6_565 ?
O1 N3 O1 180.0(12) 2_656 6_565 ?
N4 N4 O4 88.4(13) 5_566 5_566 ?
N4 N4 O4 88.4(13) 5_566 2_556 ?
N4 N4 O4 57.0(10) 5_566 6_565 ?
N4 N4 O4 57.0(10) 5_566 . ?
O4 N4 O4 145(2) 5_566 . ?
O2 O1 N3 53.6(9) . . ?
O2 O1 O1 99.4(13) . 2_656 ?
N3 O1 O1 54.1(6) . 2_656 ?
O2 O1 Ag1 149.3(14) . . ?
N3 O1 Ag1 125.9(9) . . ?
O1 O1 Ag1 71.8(3) 2_656 . ?
N3 O2 O1 66.0(10) . 6_565 ?
N3 O2 O1 66.0(10) . . ?
O1 O2 O1 117(2) 6_565 . ?
O4 O4 N4 90.1(15) 2_556 5_566 ?
O4 O4 N4 57.1(10) 2_556 . ?

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

C1 C1 C2 C3 -0.6(9) 6_565 . . . ?
C1 C2 C3 C4 -178.8(7) . . . . ?
C1 C2 C3 C3 0.5(9) . . . 6_565 ?
C3 C3 C4 C5 -3.7(7) 6_565 . . . ?
C2 C3 C4 C5 175.7(6) . . . . ?
C3 C3 C4 C8 177.5(4) 6_565 . . . ?
C2 C3 C4 C8 -3.2(10) . . . . ?
C3 C4 C5 C6 -174.9(6) . . . . ?
C8 C4 C5 C6 4.0(8) . . . . ?
C3 C4 C5 C5 3.6(7) . . . 6_565 ?
C8 C4 C5 C5 -177.4(4) . . . 6_565 ?
C4 C5 C6 C7 178.0(6) . . . . ?
C5 C5 C6 C7 -0.6(7) 6_565 . . . ?
C5 C6 C7 C7 0.6(7) . . . 6_565 ?
C3 C4 C8 N1 95.9(11) . . . . ?
C5 C4 C8 N1 -83.0(10) . . . . ?
N2 C10 C11 C12 -179.5(10) . . . . ?
C15 C10 C11 C12 1.0(15) . . . . ?
C10 C11 C12 C13 -1.3(15) . . . . ?
C11 C12 C13 C14 0.8(16) . . . . ?
C12 C13 C14 C15 -0.1(16) . . . . ?
C13 C14 C15 N1 178.3(11) . . . . ?
C13 C14 C15 C10 -0.2(15) . . . . ?
N2 C10 C15 N1 1.2(11) . . . . ?
C11 C10 C15 N1 -179.2(9) . . . . ?
N2 C10 C15 C14 -179.9(9) . . . . ?
C11 C10 C15 C14 -0.3(16) . . . . ?
N2 C9 N1 C15 1.8(13) . . . . ?
N2 C9 N1 C8 -177.0(11) . . . . ?
C14 C15 N1 C9 179.5(11) . . . . ?
C10 C15 N1 C9 -1.8(11) . . . . ?
C14 C15 N1 C8 -1.5(18) . . . . ?
C10 C15 N1 C8 177.1(10) . . . . ?
C4 C8 N1 C9 -5.3(17) . . . . ?
C4 C8 N1 C15 176.1(10) . . . . ?
N1 C9 N2 C10 -1.0(13) . . . . ?
N1 C9 N2 Ag1 169.1(7) . . . . ?
C15 C10 N2 C9 -0.2(12) . . . . ?
C11 C10 N2 C9 -179.7(11) . . . . ?
C15 C10 N2 Ag1 -171.0(7) . . . . ?
C11 C10 N2 Ag1 9.5(16) . . . . ?
N2 Ag1 N2 C9 -167.0(10) 2_656 . . . ?
O1 Ag1 N2 C9 27.2(11) 2_656 . . . ?
O1 Ag1 N2 C9 -0.3(10) . . . . ?
N2 Ag1 N2 C10 1.5(8) 2_656 . . . ?
O1 Ag1 N2 C10 -164.3(9) 2_656 . . . ?
O1 Ag1 N2 C10 168.2(9) . . . . ?
O2 N3 O1 O2 180.000(10) 5_666 . . . ?
O2 N3 O1 O1 38.3(17) 5_666 . . 2_656 ?
O2 N3 O1 O1 -141.7(17) . . . 2_656 ?
O2 N3 O1 Ag1 38.3(17) 5_666 . . . ?
O2 N3 O1 Ag1 -141.7(17) . . . . ?
N2 Ag1 O1 O2 56(2) . . . . ?
N2 Ag1 O1 O2 -128(2) 2_656 . . . ?
O1 Ag1 O1 O2 -77(3) 2_656 . . . ?
N2 Ag1 O1 N3 133.6(13) . . . . ?
N2 Ag1 O1 N3 -50.8(14) 2_656 . . . ?
O1 Ag1 O1 N3 0.000(2) 2_656 . . . ?
N2 Ag1 O1 O1 133.6(13) . . . 2_656 ?
N2 Ag1 O1 O1 -50.8(14) 2_656 . . 2_656 ?
O1 N3 O2 O1 43(2) 5_666 . . 6_565 ?
O1 N3 O2 O1 -137(2) . . . 6_565 ?
O1 N3 O2 O1 180.000(12) 2_656 . . 6_565 ?
O1 N3 O2 O1 180.000(9) 5_666 . . . ?
O1 N3 O2 O1 -43(2) 2_656 . . . ?
O1 N3 O2 O1 137(2) 6_565 . . . ?
O1 O1 O2 N3 30.6(11) 2_656 . . . ?
Ag1 O1 O2 N3 101(2) . . . . ?
N3 O1 O2 O1 43.8(18) . . . 6_565 ?
O1 O1 O2 O1 74(2) 2_656 . . 6_565 ?
Ag1 O1 O2 O1 144.4(14) . . . 6_565 ?
N4 N4 O4 O4 -161(5) 5_566 . . 2_556 ?
O4 N4 O4 O4 -161(5) 5_566 . . 2_556 ?
O4 N4 O4 O4 -170(2) 6_565 . . 2_556 ?
O4 N4 O4 N4 0.000(13) 5_566 . . 5_566 ?
O4 N4 O4 N4 161(5) 2_556 . . 5_566 ?
O4 N4 O4 N4 -9(2) 6_565 . . 5_566 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.113

#End


