# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2005

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Miao Du'
_publ_contact_author_address     
;
College of Chemistry and Life Science
Tianjin Normal University
Tianjin
300074
CHINA
;

_publ_contact_author_email       DUMIAO@PUBLIC.TPT.TJ.CN

_publ_section_title              
;
Direction of topological isomers of silver(I)
coordination polymers induced by solvent, and selective anion-exchange
of a class of PtS-type host frameworks
;
loop_
_publ_author_name
'Miao Du.'
'S. Batten'
'Jian-Hua Guo.'
'Xiao-Jun Zhao.'

data_1
_database_code_depnum_ccdc_archive 'CCDC 267797'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H9 Ag B F4 N6 O2.50'
_chemical_formula_weight         447.91

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           Orthorhombic
_symmetry_space_group_name_H-M   Pnnm

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

_cell_length_a                   10.7833(7)
_cell_length_b                   10.9040(7)
_cell_length_c                   14.0624(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1653.47(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    714
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      23.10

_exptl_crystal_description       Block
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      None
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             876
_exptl_absorpt_coefficient_mu    1.280
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.695426
_exptl_absorpt_correction_T_max  1.000000
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8298
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         25.02
_reflns_number_total             1504
_reflns_number_gt                1246
_reflns_threshold_expression     >2sigma(I)

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

Hydrogen atoms of the water molecules in this structure cannot
be located.

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1127P)^2^+18.2809P] where P=(Fo^2^+2Fc^2^)/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         1504
_refine_ls_number_parameters     150
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0756
_refine_ls_wR_factor_ref         0.2142
_refine_ls_wR_factor_gt          0.2006
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.002
_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 0.0000 0.5000 0.18916(2) 0.03398(8) Uani 1 2 d S . .
O1 O 0.2504(2) 0.7594(2) 0.5000 0.0271(6) Uani 1 2 d S . .
C2 C 0.1823(3) 0.6880(3) 0.31222(19) 0.0336(8) Uani 1 1 d . . .
H2A H 0.1333 0.6622 0.3629 0.040 Uiso 1 1 calc R . .
C3 C 0.3017(2) 0.8183(2) 0.42501(18) 0.0290(7) Uani 1 1 d . . .
C4 C 0.2722(2) 0.7725(3) 0.32863(18) 0.0295(7) Uani 1 1 d . . .
N1 N 0.1614(2) 0.6407(2) 0.22669(16) 0.0353(6) Uani 1 1 d . . .
N3 N 0.3746(2) 0.9050(2) 0.45023(15) 0.0337(6) Uani 1 1 d . . .
N2 N 0.3441(2) 0.8153(2) 0.25769(18) 0.0474(7) Uani 1 1 d . . .
C9 C 0.3229(4) 0.7664(4) 0.1730(2) 0.0701(12) Uani 1 1 d . . .
H9A H 0.3705 0.7925 0.1217 0.084 Uiso 1 1 calc R . .
C10 C 0.2349(3) 0.6800(3) 0.1578(2) 0.0563(10) Uani 1 1 d . . .
H10A H 0.2259 0.6473 0.0971 0.068 Uiso 1 1 calc R . .
B1 B 0.0317(17) 0.5261(17) 0.5000 0.20(6) Uani 0.50 2 d SPDU . .
F1 F 0.0070(18) 0.6481(14) 0.5000 0.046(5) Uani 0.50 2 d SPDU . .
F2 F 0.0000 0.5000 0.5975(8) 0.058(6) Uani 0.50 2 d SPDU . .
F3 F 0.1544(15) 0.497(2) 0.5000 0.062(6) Uani 0.50 2 d SPDU . .
F4 F -0.038(3) 0.459(3) 0.4431(18) 0.244 Uiso 0.25 1 d PD . .
B2 B 0.5000 0.5000 0.0000 0.12(2) Uani 1 4 d SDU . .
F5 F 0.3765(13) 0.523(4) 0.0000 0.109(11) Uani 0.50 2 d SPDU . .
F6 F 0.435(4) 0.448(3) 0.074(2) 0.174(14) Uani 0.50 1 d PDU . .
F7 F 0.449(6) 0.615(3) 0.0000 0.169(19) Uani 0.50 2 d SPDU . .
O1W O 0.5398(3) 0.6314(4) 0.5000 0.0784(14) Uani 1 2 d S . .
O2W O 0.5000 0.5000 0.3231(8) 0.147(4) Uani 0.50 2 d SP . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.03083(14) 0.03724(15) 0.03386(15) 0.000 0.000 -0.00002(12)
O1 0.0275(11) 0.0360(13) 0.0177(11) 0.000 0.000 -0.0184(11)
C2 0.0290(12) 0.0393(14) 0.0326(14) 0.0003(12) 0.0094(11) -0.0130(12)
C3 0.0179(10) 0.0392(13) 0.0300(12) 0.0114(11) 0.0069(10) -0.0091(10)
C4 0.0303(13) 0.0346(13) 0.0235(11) 0.0007(11) 0.0063(10) -0.0048(11)
N1 0.0410(12) 0.0393(12) 0.0255(10) -0.0068(10) 0.0027(10) -0.0155(10)
N3 0.0324(11) 0.0435(12) 0.0253(10) 0.0069(10) 0.0038(9) -0.0134(10)
N2 0.0500(13) 0.0509(13) 0.0412(13) -0.0061(12) 0.0146(11) -0.0327(11)
C9 0.101(2) 0.085(2) 0.0243(13) -0.0158(15) 0.0225(16) -0.0511(19)
C10 0.075(2) 0.0632(19) 0.0310(14) -0.0149(14) 0.0188(15) -0.0261(17)
B1 0.20(6) 0.20(6) 0.20(6) 0.000 0.000 -0.003(13)
F1 0.046(9) 0.049(9) 0.044(8) 0.000 0.000 0.000(8)
F2 0.073(11) 0.068(10) 0.035(8) 0.000 0.000 -0.021(9)
F3 0.048(10) 0.065(10) 0.071(10) 0.000 0.000 -0.011(9)
B2 0.12(2) 0.12(2) 0.12(2) 0.000 0.000 -0.005(12)
F5 0.097(15) 0.114(15) 0.115(15) 0.000 0.000 -0.002(11)
F6 0.170(17) 0.179(17) 0.174(17) -0.003(12) 0.016(12) -0.015(12)
F7 0.17(2) 0.17(2) 0.17(2) 0.000 0.000 0.012(12)
O1W 0.0303(14) 0.074(2) 0.131(3) 0.000 0.000 0.0297(16)
O2W 0.220(9) 0.143(6) 0.080(7) 0.000 0.000 0.141(5)

_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 2.379(2) . ?
Ag1 N1 2.379(2) 2_565 ?
Ag1 N3 2.597(2) 4_465 ?
Ag1 N3 2.597(2) 3_545 ?
O1 C3 1.353(3) . ?
O1 C3 1.353(3) 6_556 ?
C2 N1 1.328(3) . ?
C2 C4 1.358(4) . ?
C2 H2A 0.9300 . ?
C3 N3 1.279(3) . ?
C3 C4 1.479(4) . ?
C4 N2 1.347(4) . ?
N1 C10 1.323(4) . ?
N3 N3 1.400(4) 6_556 ?
N3 Ag1 2.597(2) 3 ?
N2 C9 1.325(4) . ?
C9 C10 1.354(5) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
B1 F4 0.82(2) 5_566 ?
B1 F4 0.82(2) 2_565 ?
B1 B1 0.89(4) 5_566 ?
B1 F4 1.320(12) . ?
B1 F4 1.320(12) 6_556 ?
B1 F1 1.357(13) . ?
B1 F3 1.359(13) . ?
B1 F2 1.441(10) 5_566 ?
B1 F2 1.441(10) . ?
B1 F1 1.94(3) 5_566 ?
F1 F4 1.46(4) 2_565 ?
F1 F4 1.46(4) 5_566 ?
F1 B1 1.94(3) 5_566 ?
F2 F4 0.83(4) 6_556 ?
F2 F4 0.83(4) 5_566 ?
F2 B1 1.441(10) 5_566 ?
F3 F4 1.56(4) 2_565 ?
F3 F4 1.56(4) 5_566 ?
F4 B1 0.82(2) 5_566 ?
F4 F2 0.83(4) 5_566 ?
F4 F4 1.21(6) 2_565 ?
F4 F1 1.46(4) 5_566 ?
F4 F3 1.56(4) 5_566 ?
F4 F4 1.60(5) 6_556 ?
B2 F5 1.356(12) . ?
B2 F5 1.356(12) 5_665 ?
B2 F7 1.374(13) 5_665 ?
B2 F7 1.374(13) . ?
B2 F6 1.375(12) 6 ?
B2 F6 1.375(12) 2_665 ?
B2 F6 1.375(12) . ?
B2 F6 1.375(12) 5_665 ?
F5 F7 1.28(6) . ?
F5 F6 1.47(4) . ?
F5 F6 1.47(4) 6 ?
F6 F7 1.77(4) 5_665 ?
F7 F6 1.77(4) 2_665 ?
F7 F6 1.77(4) 5_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 N1 154.36(11) . 2_565 ?
N1 Ag1 N3 106.93(8) . 4_465 ?
N1 Ag1 N3 92.51(7) 2_565 4_465 ?
N1 Ag1 N3 92.51(7) . 3_545 ?
N1 Ag1 N3 106.93(8) 2_565 3_545 ?
N3 Ag1 N3 81.99(10) 4_465 3_545 ?
C3 O1 C3 102.4(3) . 6_556 ?
N1 C2 C4 122.6(2) . . ?
N1 C2 H2A 118.7 . . ?
C4 C2 H2A 118.7 . . ?
N3 C3 O1 112.7(2) . . ?
N3 C3 C4 129.5(2) . . ?
O1 C3 C4 117.8(2) . . ?
N2 C4 C2 121.4(2) . . ?
N2 C4 C3 116.0(2) . . ?
C2 C4 C3 122.6(2) . . ?
C10 N1 C2 115.8(3) . . ?
C10 N1 Ag1 119.0(2) . . ?
C2 N1 Ag1 125.13(18) . . ?
C3 N3 N3 106.10(15) . 6_556 ?
C3 N3 Ag1 113.90(17) . 3 ?
N3 N3 Ag1 139.01(5) 6_556 3 ?
C9 N2 C4 115.3(3) . . ?
N2 C9 C10 122.9(3) . . ?
N2 C9 H9A 118.6 . . ?
C10 C9 H9A 118.6 . . ?
N1 C10 C9 122.0(3) . . ?
N1 C10 H10A 119.0 . . ?
C9 C10 H10A 119.0 . . ?
F4 B1 F4 155(6) 5_566 2_565 ?
F4 B1 B1 101(3) 5_566 5_566 ?
F4 B1 B1 101(3) 2_565 5_566 ?
F4 B1 F4 139(3) 5_566 . ?
F4 B1 F4 64(4) 2_565 . ?
F4 B1 F4 64(4) 5_566 6_556 ?
F4 B1 F4 139(3) 2_565 6_556 ?
F4 B1 F4 75(3) . 6_556 ?
F4 B1 F1 80(3) 5_566 . ?
F4 B1 F1 80(3) 2_565 . ?
B1 B1 F1 118(3) 5_566 . ?
F4 B1 F1 115.5(14) . . ?
F4 B1 F1 115.5(14) 6_556 . ?
F4 B1 F3 88(3) 5_566 . ?
F4 B1 F3 88(3) 2_565 . ?
B1 B1 F3 127(3) 5_566 . ?
F4 B1 F3 115.4(14) . . ?
F4 B1 F3 115.4(14) 6_556 . ?
F1 B1 F3 114.7(14) . . ?
B1 B1 F2 72.0(8) 5_566 5_566 ?
F1 B1 F2 98.5(8) . 5_566 ?
F3 B1 F2 100.7(8) . 5_566 ?
B1 B1 F2 72.0(8) 5_566 . ?
F4 B1 F2 109.3(15) . . ?
F1 B1 F2 98.5(8) . . ?
F3 B1 F2 100.7(8) . . ?
F2 B1 F2 144.0(16) 5_566 . ?
F4 B1 F1 102(3) 5_566 5_566 ?
F4 B1 F1 102(3) 2_565 5_566 ?
F4 B1 F1 48.4(13) . 5_566 ?
F4 B1 F1 48.4(13) 6_556 5_566 ?
F1 B1 F1 156.3(13) . 5_566 ?
F3 B1 F1 89.1(12) . 5_566 ?
F2 B1 F1 75.9(8) 5_566 5_566 ?
F2 B1 F1 75.9(8) . 5_566 ?
F4 F2 F4 94(2) 6_556 5_566 ?
F4 F2 B1 64.7(12) 5_566 5_566 ?
F4 F2 B1 64.7(12) 6_556 . ?
F4 F3 F4 61.7(19) 2_565 5_566 ?
B1 F4 F2 121(3) 5_566 5_566 ?
B1 F4 F4 78(3) 5_566 2_565 ?
F2 F4 B1 80.6(13) 5_566 . ?
B1 F4 F1 67(3) 5_566 5_566 ?
F2 F4 F1 134(3) 5_566 5_566 ?
F4 F4 F1 116(3) 2_565 5_566 ?
B1 F4 F1 88.8(14) . 5_566 ?
B1 F4 F3 60(3) 5_566 5_566 ?
F2 F4 F3 126(3) 5_566 5_566 ?
F4 F4 F3 109(3) 2_565 5_566 ?
B1 F4 F3 88.8(14) . 5_566 ?
F1 F4 F3 99(2) 5_566 5_566 ?
F2 F4 F4 133.2(11) 5_566 6_556 ?
F4 F4 F4 90.000(7) 2_565 6_556 ?
B1 F4 F4 52.7(13) . 6_556 ?
F1 F4 F4 56.7(10) 5_566 6_556 ?
F3 F4 F4 59.2(9) 5_566 6_556 ?
F5 B2 F5 180.000(1) . 5_665 ?
F5 B2 F7 124(3) . 5_665 ?
F5 B2 F7 56(3) 5_665 5_665 ?
F5 B2 F7 56(3) . . ?
F5 B2 F7 124(3) 5_665 . ?
F7 B2 F7 180.000(9) 5_665 . ?
F5 B2 F6 65.0(19) . 6 ?
F5 B2 F6 115.0(19) 5_665 6 ?
F7 B2 F6 80(2) 5_665 6 ?
F7 B2 F6 100(2) . 6 ?
F5 B2 F6 115.0(19) . 2_665 ?
F5 B2 F6 65.0(19) 5_665 2_665 ?
F7 B2 F6 100(2) 5_665 2_665 ?
F7 B2 F6 80(2) . 2_665 ?
F6 B2 F6 180(3) 6 2_665 ?
F5 B2 F6 65.0(19) . . ?
F5 B2 F6 115.0(19) 5_665 . ?
F7 B2 F6 80(2) 5_665 . ?
F7 B2 F6 100(2) . . ?
F6 B2 F6 99(3) 6 . ?
F6 B2 F6 81(3) 2_665 . ?
F5 B2 F6 115.0(19) . 5_665 ?
F5 B2 F6 65.0(19) 5_665 5_665 ?
F7 B2 F6 100(2) 5_665 5_665 ?
F7 B2 F6 80(2) . 5_665 ?
F6 B2 F6 81(3) 6 5_665 ?
F6 B2 F6 99(3) 2_665 5_665 ?
F6 B2 F6 180(3) . 5_665 ?
F7 F5 B2 62.9(15) . . ?
F7 F5 F6 100.0(18) . . ?
B2 F5 F6 58.1(11) . . ?
F7 F5 F6 100.0(19) . 6 ?
B2 F5 F6 58.1(11) . 6 ?
F6 F5 F6 90(3) . 6 ?
B2 F6 F5 56.9(11) . . ?
B2 F6 F7 49.9(12) . 5_665 ?
F5 F6 F7 96.0(13) . 5_665 ?
F5 F7 B2 61.4(15) . . ?
F5 F7 F6 97.0(16) . 2_665 ?
B2 F7 F6 50.0(12) . 2_665 ?
F5 F7 F6 97.0(16) . 5_665 ?
B2 F7 F6 50.0(12) . 5_665 ?
F6 F7 F6 72(3) 2_665 5_665 ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.218
_refine_diff_density_min         -0.999
_refine_diff_density_rms         0.156

#===END

data_1a
_database_code_depnum_ccdc_archive 'CCDC 267798'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10.50 H7.25 Ag B0.50 F2 N6.25 O1.50'
_chemical_formula_weight         396.25

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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   Imm2

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

_cell_length_a                   13.856(7)
_cell_length_b                   10.659(6)
_cell_length_c                   11.177(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1650.7(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    648
_cell_measurement_theta_min      3.26
_cell_measurement_theta_max      23.88

_exptl_crystal_description       Block
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      None
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             774
_exptl_absorpt_coefficient_mu    1.251
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.845421
_exptl_absorpt_correction_T_max  1.000000
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4327
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         25.00
_reflns_number_total             1408
_reflns_number_gt                1211
_reflns_threshold_expression     >2sigma(I)

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

Hydrogen atom of the hydroxide ion in this structure cannot
be located.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0912P)^2^+11.5742P] where P=(Fo^2^+2Fc^2^)/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   0.16(14)
_refine_ls_number_reflns         1408
_refine_ls_number_parameters     111
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0624
_refine_ls_wR_factor_ref         0.1702
_refine_ls_wR_factor_gt          0.1558
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.104
_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 0.18822(6) 0.0000 0.5330(6) 0.0434(4) Uani 1 2 d S . .
N1 N 0.2435(7) 0.1691(12) 0.3657(8) 0.096(5) Uani 1 1 d GDU . .
C1 C 0.3367(6) 0.2077(15) 0.3379(11) 0.117(6) Uani 1 1 d GDU . .
H1A H 0.3891 0.1734 0.3783 0.140 Uiso 1 1 calc R . .
C2 C 0.3515(5) 0.2976(14) 0.2497(11) 0.107(6) Uani 1 1 d GDU . .
H2A H 0.4138 0.3235 0.2311 0.129 Uiso 1 1 calc R . .
N2 N 0.2731(6) 0.3489(11) 0.1894(9) 0.060(3) Uani 1 1 d GDU . .
C3 C 0.1800(5) 0.3103(9) 0.2172(8) 0.057(3) Uani 1 1 d GDU . .
H3A H 0.1276 0.3446 0.1768 0.069 Uiso 1 1 calc R . .
C4 C 0.1652(5) 0.2204(9) 0.3054(7) 0.055(3) Uani 1 1 d GDU . .
O1 O 0.0000 0.2331(9) 0.2762(11) 0.053(3) Uani 1 2 d SDU . .
N3 N 0.0509(7) 0.0994(8) 0.4118(8) 0.054(2) Uani 1 1 d DU . .
C5 C 0.0763(6) 0.1786(9) 0.3370(10) 0.051(2) Uani 1 1 d DU . .
B1 B 1.0000 0.5000 1.002(2) 0.14(3) Uani 1 4 d SD . .
F1 F 1.0000 0.3683(12) 1.029(2) 0.093(5) Uani 0.75 2 d SPD . .
F2 F 0.9015(9) 0.5000 1.034(3) 0.095(5) Uani 0.75 2 d SPD . .
F3 F 1.0000 0.5000 0.8764(14) 0.071(4) Uani 1 4 d SD . .
C7 C 0.0000 0.0000 0.049(4) 0.063(11) Uani 0.50 4 d SPDU . .
N4 N 0.0000 0.0000 0.156(4) 0.11(3) Uani 0.50 4 d SPD . .
C6 C 0.0000 0.0000 -0.080(4) 0.10(3) Uani 0.50 4 d SPDU . .
H6A H -0.0165 -0.0821 -0.1090 0.145 Uiso 0.125 1 d PR . .
H6B H 0.0630 0.0224 -0.1090 0.145 Uiso 0.125 1 d PR . .
H6C H -0.0465 0.0597 -0.1090 0.145 Uiso 0.125 1 d PR . .
O6 O 0.126(6) 0.5000 0.494(5) 0.20(3) Uani 0.50 2 d SPU . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.0426(5) 0.0370(5) 0.0508(6) 0.000 -0.0012(10) 0.000
N1 0.079(8) 0.129(12) 0.081(10) 0.048(9) -0.025(7) 0.024(9)
C1 0.097(10) 0.131(13) 0.122(12) 0.045(11) -0.060(10) 0.012(11)
C2 0.107(12) 0.108(12) 0.106(12) 0.017(11) -0.028(11) 0.013(11)
N2 0.040(5) 0.082(7) 0.058(7) 0.014(6) -0.004(4) 0.029(5)
C3 0.054(3) 0.060(4) 0.057(4) 0.002(2) 0.001(2) 0.002(2)
C4 0.034(5) 0.079(8) 0.051(7) 0.023(6) -0.003(4) 0.025(5)
O1 0.029(5) 0.048(6) 0.082(7) 0.023(6) 0.000 0.000
N3 0.052(5) 0.048(5) 0.063(6) 0.026(5) -0.004(4) 0.000(4)
C5 0.038(5) 0.043(5) 0.073(6) 0.014(5) 0.012(5) 0.003(4)
B1 0.11(4) 0.13(5) 0.19(11) 0.000 0.000 0.000
F1 0.090(9) 0.094(11) 0.095(11) -0.047(16) 0.000 0.000
F2 0.095(11) 0.086(9) 0.105(11) 0.000 -0.03(2) 0.000
F3 0.103(12) 0.057(9) 0.053(9) 0.000 0.000 0.000
C7 0.063(12) 0.062(12) 0.062(12) 0.000 0.000 0.000
N4 0.18(7) 0.12(5) 0.02(2) 0.000 0.000 0.000
C6 0.10(3) 0.10(3) 0.10(3) 0.000 0.000 0.000
O6 0.20(5) 0.28(7) 0.11(5) 0.000 -0.02(3) 0.000

_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 2.436(14) 6 ?
Ag1 N2 2.436(11) 7_545 ?
Ag1 N3 2.565(9) 4 ?
Ag1 N3 2.565(9) . ?
N1 C1 1.3900 . ?
N1 C4 1.3900 . ?
C1 C2 1.3900 . ?
C1 H1A 0.9300 . ?
C2 N2 1.3900 . ?
C2 H2A 0.9300 . ?
N2 C3 1.3900 . ?
N2 Ag1 2.436(9) 6_554 ?
C3 C4 1.3900 . ?
C3 H3A 0.9300 . ?
C4 C5 1.357(9) . ?
O1 C5 1.384(14) . ?
O1 C5 1.384(14) 3 ?
N3 C5 1.239(14) . ?
N3 N3 1.411(19) 3 ?
B1 F3 1.41(2) . ?
B1 F2 1.411(14) 2_765 ?
B1 F2 1.411(14) . ?
B1 F1 1.436(14) 2_765 ?
B1 F1 1.436(14) . ?
C7 N4 1.198(10) . ?
C7 C6 1.44(2) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?

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 82.8(14) 6 7_545 ?
N2 Ag1 N3 144.6(6) 6 4 ?
N2 Ag1 N3 105.6(6) 7_545 4 ?
N2 Ag1 N3 105.6(6) 6 . ?
N2 Ag1 N3 144.6(6) 7_545 . ?
N3 Ag1 N3 48.8(4) 4 . ?
C1 N1 C4 120.0 . . ?
C2 C1 N1 120.0 . . ?
C2 C1 H1A 120.0 . . ?
N1 C1 H1A 120.0 . . ?
C1 C2 N2 120.0 . . ?
C1 C2 H2A 120.0 . . ?
N2 C2 H2A 120.0 . . ?
C3 N2 C2 120.0 . . ?
C3 N2 Ag1 124.1(4) . 6_554 ?
C2 N2 Ag1 115.9(4) . 6_554 ?
N2 C3 C4 120.0 . . ?
N2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C5 C4 C3 123.0(7) . . ?
C5 C4 N1 117.0(7) . . ?
C3 C4 N1 120.0 . . ?
C5 O1 C5 99.5(10) . 3 ?
C5 N3 N3 106.5(6) . 3 ?
C5 N3 Ag1 115.3(7) . . ?
N3 N3 Ag1 137.9(2) 3 . ?
N3 C5 C4 131.1(11) . . ?
N3 C5 O1 113.6(8) . . ?
C4 C5 O1 115.3(9) . . ?
F3 B1 F2 104.7(15) . 2_765 ?
F3 B1 F2 104.7(15) . . ?
F2 B1 F2 151(3) 2_765 . ?
F3 B1 F1 102.2(14) . 2_765 ?
F2 B1 F1 86.9(5) 2_765 2_765 ?
F2 B1 F1 86.9(5) . 2_765 ?
F3 B1 F1 102.2(14) . . ?
F2 B1 F1 86.9(5) 2_765 . ?
F2 B1 F1 86.9(5) . . ?
F1 B1 F1 156(3) 2_765 . ?
N4 C7 C6 180.000(2) . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.946
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.946
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.147

#===END

data_2
_database_code_depnum_ccdc_archive 'CCDC 267799'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H6 Ag As F6 N6 O'
_chemical_formula_weight         523.00

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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           Tetragonal
_symmetry_space_group_name_H-M   P4(2)/mnm

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

_cell_length_a                   10.7675(17)
_cell_length_b                   10.7675(17)
_cell_length_c                   13.994(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1622.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    852
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      22.64

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      None
_exptl_crystal_density_diffrn    2.141
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000
_exptl_absorpt_coefficient_mu    3.343
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.752766
_exptl_absorpt_correction_T_max  1.000000
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7306
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.39
_diffrn_reflns_theta_max         26.38
_reflns_number_total             934
_reflns_number_gt                585
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0567P)^2^+3.6019P] where P=(Fo^2^+2Fc^2^)/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         934
_refine_ls_number_parameters     83
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.1236
_refine_ls_wR_factor_gt          0.1046
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.5000 0.5000 0.18206(5) 0.0517(3) Uani 1 4 d S . .
N1 N 0.6101(4) 0.3899(4) 0.0496(4) 0.0472(14) Uani 1 2 d S . .
N2 N 0.8505(4) 0.1495(4) 0.2760(4) 0.0546(17) Uani 1 2 d S . .
N3 N 0.6696(4) 0.3304(4) 0.2424(4) 0.0644(19) Uani 1 2 d S . .
O1 O 0.7459(4) 0.2541(4) 0.0000 0.0412(15) Uani 1 4 d S . .
C1 C 0.6906(4) 0.3094(4) 0.0746(5) 0.0419(15) Uani 1 2 d S . .
C2 C 0.7283(5) 0.2717(5) 0.1722(5) 0.0443(16) Uani 1 2 d S . .
C3 C 0.8158(5) 0.1842(5) 0.1886(4) 0.0515(18) Uani 1 2 d S . .
H3 H 0.8535 0.1465 0.1364 0.062 Uiso 1 2 calc SR . .
C4 C 0.7919(6) 0.2081(6) 0.3459(5) 0.074(3) Uani 1 2 d S . .
H4 H 0.8117 0.1883 0.4088 0.089 Uiso 1 2 calc SR . .
C5 C 0.7047(7) 0.2953(7) 0.3294(6) 0.093(4) Uani 1 2 d S . .
H5 H 0.6670 0.3330 0.3817 0.112 Uiso 1 2 calc SR . .
As1 As 0.5000 0.0000 1.0000 0.1036(7) Uani 1 4 d S . .
F1 F 0.3399(9) 0.0150(10) 1.0000 0.116(5) Uani 0.50 2 d SP . .
F2 F 0.5145(9) 0.1104(10) 0.9159(11) 0.142(5) Uani 0.50 1 d P . .
F1' F 0.475(2) 0.145(2) 1.0000 0.174(9) Uiso 0.50 2 d SP . .
F2' F 0.397(2) -0.0233(19) 0.9174(16) 0.239(8) Uiso 0.50 1 d P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.0579(4) 0.0579(4) 0.0394(4) 0.000 0.000 0.0019(4)
N1 0.052(2) 0.052(2) 0.037(3) -0.0014(18) 0.0014(18) 0.008(3)
N2 0.065(3) 0.065(3) 0.034(3) 0.003(2) -0.003(2) 0.009(3)
N3 0.076(3) 0.076(3) 0.041(3) -0.003(2) 0.003(2) 0.019(4)
O1 0.043(2) 0.043(2) 0.037(3) 0.000 0.000 0.007(3)
C1 0.044(2) 0.044(2) 0.038(3) -0.003(2) 0.003(2) 0.001(3)
C2 0.046(2) 0.046(2) 0.041(4) -0.001(2) 0.001(2) 0.000(3)
C3 0.060(3) 0.060(3) 0.034(3) -0.003(2) 0.003(2) 0.010(4)
C4 0.095(4) 0.095(4) 0.033(4) 0.002(3) -0.002(3) 0.021(6)
C5 0.118(6) 0.118(6) 0.043(5) -0.009(3) 0.009(3) 0.054(7)
As1 0.0824(11) 0.0678(10) 0.1606(18) 0.000 0.000 -0.0295(8)
F1 0.046(6) 0.067(8) 0.235(17) 0.000 0.000 -0.018(5)
F2 0.106(8) 0.123(8) 0.196(13) 0.088(9) -0.032(7) -0.057(7)

_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 2.351(6) 12_656 ?
Ag1 N2 2.351(6) 11_676 ?
Ag1 N1 2.499(5) . ?
Ag1 N1 2.499(5) 2_665 ?
N1 C1 1.275(8) . ?
N1 N1 1.390(10) 10 ?
N2 C4 1.324(10) . ?
N2 C3 1.332(8) . ?
N2 Ag1 2.351(6) 11_666 ?
N3 C2 1.329(8) . ?
N3 C5 1.330(10) . ?
O1 C1 1.341(7) . ?
O1 C1 1.341(7) 10 ?
C1 C2 1.482(9) . ?
C2 C3 1.351(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.348(12) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
As1 F1' 1.58(2) 9_657 ?
As1 F1' 1.58(2) . ?
As1 F2' 1.62(2) 9_657 ?
As1 F2' 1.62(2) . ?
As1 F2' 1.62(2) 10_557 ?
As1 F2' 1.62(2) 2_655 ?
As1 F2 1.680(10) 2_655 ?
As1 F2 1.680(10) 9_657 ?
As1 F2 1.680(10) 10_557 ?
As1 F2 1.680(10) . ?
As1 F1 1.731(10) . ?
As1 F1 1.731(10) 9_657 ?
F1 F2' 1.37(2) 10_557 ?
F1 F2' 1.37(2) . ?
F2 F1' 1.307(18) . ?
F2 F2' 1.34(2) 2_655 ?
F1' F2 1.307(18) 10_557 ?
F2' F2 1.34(2) 2_655 ?

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 151.1(3) 12_656 11_676 ?
N2 Ag1 N1 100.67(10) 12_656 . ?
N2 Ag1 N1 100.67(10) 11_676 . ?
N2 Ag1 N1 100.67(10) 12_656 2_665 ?
N2 Ag1 N1 100.67(10) 11_676 2_665 ?
N1 Ag1 N1 84.3(3) . 2_665 ?
C1 N1 N1 105.9(4) . 10 ?
C1 N1 Ag1 116.3(4) . . ?
N1 N1 Ag1 137.87(13) 10 . ?
C4 N2 C3 114.3(7) . . ?
C4 N2 Ag1 117.9(5) . 11_666 ?
C3 N2 Ag1 127.8(5) . 11_666 ?
C2 N3 C5 114.0(7) . . ?
C1 O1 C1 102.2(7) . 10 ?
N1 C1 O1 113.0(6) . . ?
N1 C1 C2 128.7(6) . . ?
O1 C1 C2 118.3(6) . . ?
N3 C2 C3 122.6(6) . . ?
N3 C2 C1 114.9(6) . . ?
C3 C2 C1 122.6(6) . . ?
N2 C3 C2 123.1(6) . . ?
N2 C3 H3 118.4 . . ?
C2 C3 H3 118.4 . . ?
N2 C4 C5 122.5(8) . . ?
N2 C4 H4 118.8 . . ?
C5 C4 H4 118.8 . . ?
N3 C5 C4 123.6(8) . . ?
N3 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
F1' As1 F1' 180.000(7) 9_657 . ?
F1' As1 F2' 92.0(9) 9_657 9_657 ?
F1' As1 F2' 88.0(9) . 9_657 ?
F1' As1 F2' 88.0(9) 9_657 . ?
F1' As1 F2' 92.0(9) . . ?
F2' As1 F2' 180.000(4) 9_657 . ?
F1' As1 F2' 88.0(9) 9_657 10_557 ?
F1' As1 F2' 92.0(9) . 10_557 ?
F2' As1 F2' 89.0(14) 9_657 10_557 ?
F2' As1 F2' 91.0(14) . 10_557 ?
F1' As1 F2' 92.0(9) 9_657 2_655 ?
F1' As1 F2' 88.0(9) . 2_655 ?
F2' As1 F2' 91.0(14) 9_657 2_655 ?
F2' As1 F2' 89.0(14) . 2_655 ?
F2' As1 F2' 180.000(5) 10_557 2_655 ?
F1' As1 F2 47.1(5) 9_657 2_655 ?
F1' As1 F2 132.9(5) . 2_655 ?
F2' As1 F2 132.3(7) 9_657 2_655 ?
F2' As1 F2 47.7(7) . 2_655 ?
F2' As1 F2 109.1(7) 10_557 2_655 ?
F2' As1 F2 70.9(7) 2_655 2_655 ?
F1' As1 F2 47.1(5) 9_657 9_657 ?
F1' As1 F2 132.9(5) . 9_657 ?
F2' As1 F2 70.9(7) 9_657 9_657 ?
F2' As1 F2 109.1(7) . 9_657 ?
F2' As1 F2 47.7(7) 10_557 9_657 ?
F2' As1 F2 132.3(7) 2_655 9_657 ?
F2 As1 F2 89.0(11) 2_655 9_657 ?
F1' As1 F2 132.9(5) 9_657 10_557 ?
F1' As1 F2 47.1(5) . 10_557 ?
F2' As1 F2 47.7(7) 9_657 10_557 ?
F2' As1 F2 132.3(7) . 10_557 ?
F2' As1 F2 70.9(7) 10_557 10_557 ?
F2' As1 F2 109.1(7) 2_655 10_557 ?
F2 As1 F2 180.000(3) 2_655 10_557 ?
F2 As1 F2 91.0(11) 9_657 10_557 ?
F1' As1 F2 132.9(5) 9_657 . ?
F1' As1 F2 47.1(5) . . ?
F2' As1 F2 109.1(7) 9_657 . ?
F2' As1 F2 70.9(7) . . ?
F2' As1 F2 132.3(7) 10_557 . ?
F2' As1 F2 47.7(7) 2_655 . ?
F2 As1 F2 91.0(11) 2_655 . ?
F2 As1 F2 180.000(3) 9_657 . ?
F2 As1 F2 89.0(11) 10_557 . ?
F1' As1 F1 105.2(9) 9_657 . ?
F1' As1 F1 74.8(9) . . ?
F2' As1 F1 131.8(7) 9_657 . ?
F2' As1 F1 48.2(7) . . ?
F2' As1 F1 48.2(7) 10_557 . ?
F2' As1 F1 131.8(7) 2_655 . ?
F2 As1 F1 88.5(5) 2_655 . ?
F2 As1 F1 88.5(5) 9_657 . ?
F2 As1 F1 91.5(5) 10_557 . ?
F2 As1 F1 91.5(5) . . ?
F1' As1 F1 74.8(9) 9_657 9_657 ?
F1' As1 F1 105.2(9) . 9_657 ?
F2' As1 F1 48.2(7) 9_657 9_657 ?
F2' As1 F1 131.8(7) . 9_657 ?
F2' As1 F1 131.8(7) 10_557 9_657 ?
F2' As1 F1 48.2(7) 2_655 9_657 ?
F2 As1 F1 91.5(5) 2_655 9_657 ?
F2 As1 F1 91.5(5) 9_657 9_657 ?
F2 As1 F1 88.5(5) 10_557 9_657 ?
F2 As1 F1 88.5(5) . 9_657 ?
F1 As1 F1 180.000(2) . 9_657 ?
F2' F1 F2' 115(2) 10_557 . ?
F2' F1 As1 61.7(10) 10_557 . ?
F2' F1 As1 61.7(10) . . ?
F1' F2 F2' 114.7(18) . 2_655 ?
F1' F2 As1 62.6(11) . . ?
F2' F2 As1 63.8(11) 2_655 . ?
F2 F1' F2 129(2) 10_557 . ?
F2 F1' As1 70.3(12) 10_557 . ?
F2 F1' As1 70.3(12) . . ?
F2 F2' F1 123(2) 2_655 . ?
F2 F2' As1 68.4(12) 2_655 . ?
F1 F2' As1 70.1(11) . . ?

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 N1 C1 180.0 2_665 . . . ?
N1 Ag1 N1 N1 0.0 2_665 . . 10 ?
N1 N1 C1 O1 0.0 10 . . . ?
Ag1 N1 C1 O1 180.0 . . . . ?
N1 N1 C1 C2 180.0 10 . . . ?
Ag1 N1 C1 C2 0.0 . . . . ?
C1 O1 C1 N1 0.0 10 . . . ?
C1 O1 C1 C2 180.0 10 . . . ?
C5 N3 C2 C3 0.000(2) . . . . ?
C5 N3 C2 C1 180.000(1) . . . . ?
N1 C1 C2 N3 0.000(1) . . . . ?
O1 C1 C2 N3 180.0 . . . . ?
N1 C1 C2 C3 180.000(1) . . . . ?
O1 C1 C2 C3 0.000(1) . . . . ?
C4 N2 C3 C2 0.000(2) . . . . ?
Ag1 N2 C3 C2 180.0 11_666 . . . ?
N3 C2 C3 N2 0.000(2) . . . . ?
C1 C2 C3 N2 180.000(1) . . . . ?
C3 N2 C4 C5 0.000(2) . . . . ?
Ag1 N2 C4 C5 180.000(1) 11_666 . . . ?
C2 N3 C5 C4 0.000(2) . . . . ?
N2 C4 C5 N3 0.000(3) . . . . ?
F1' As1 F1 F2' -107.0(11) . . . 10_557 ?
F2' As1 F1 F2' -34(2) 9_657 . . 10_557 ?
F2' As1 F1 F2' 146(2) . . . 10_557 ?
F2' As1 F1 F2' 180.000(7) 2_655 . . 10_557 ?
F2 As1 F1 F2' 117.5(12) 2_655 . . 10_557 ?
F2 As1 F1 F2' 28.5(13) 9_657 . . 10_557 ?
F2 As1 F1 F2' -62.5(12) 10_557 . . 10_557 ?
F2 As1 F1 F2' -151.5(13) . . . 10_557 ?
F1' As1 F1 F2' -73.0(11) 9_657 . . . ?
F1' As1 F1 F2' 107.0(11) . . . . ?
F2' As1 F1 F2' 180.000(6) 9_657 . . . ?
F2' As1 F1 F2' -146(2) 10_557 . . . ?
F2' As1 F1 F2' 34(2) 2_655 . . . ?
F2 As1 F1 F2' -28.5(13) 2_655 . . . ?
F2 As1 F1 F2' -117.5(12) 9_657 . . . ?
F2 As1 F1 F2' 151.5(13) 10_557 . . . ?
F2 As1 F1 F2' 62.5(12) . . . . ?
F1' As1 F2 F1' 180.000(8) 9_657 . . . ?
F2' As1 F2 F1' -68.1(14) 9_657 . . . ?
F2' As1 F2 F1' 111.9(14) . . . . ?
F2' As1 F2 F1' 38.7(19) 10_557 . . . ?
F2' As1 F2 F1' -141.3(19) 2_655 . . . ?
F2 As1 F2 F1' 156.0(14) 2_655 . . . ?
F2 As1 F2 F1' -24.0(14) 10_557 . . . ?
F1 As1 F2 F1' 67.5(12) . . . . ?
F1 As1 F2 F1' -112.5(12) 9_657 . . . ?
F1' As1 F2 F2' -38.7(19) 9_657 . . 2_655 ?
F1' As1 F2 F2' 141.3(19) . . . 2_655 ?
F2' As1 F2 F2' 73.2(17) 9_657 . . 2_655 ?
F2' As1 F2 F2' -106.8(17) . . . 2_655 ?
F2' As1 F2 F2' 180.000(7) 10_557 . . 2_655 ?
F2 As1 F2 F2' -62.7(12) 2_655 . . 2_655 ?
F2 As1 F2 F2' 117.3(12) 10_557 . . 2_655 ?
F1 As1 F2 F2' -151.2(13) . . . 2_655 ?
F1 As1 F2 F2' 28.8(13) 9_657 . . 2_655 ?
As1 F2 F1' F2 42(2) . . . 10_557 ?
F2' F2 F1' As1 -38.2(16) 2_655 . . . ?
F2' As1 F1' F2 -27.6(13) 9_657 . . 10_557 ?
F2' As1 F1' F2 152.4(13) . . . 10_557 ?
F2' As1 F1' F2 61.4(11) 10_557 . . 10_557 ?
F2' As1 F1' F2 -118.6(11) 2_655 . . 10_557 ?
F2 As1 F1' F2 180.000(9) 2_655 . . 10_557 ?
F2 As1 F1' F2 33.8(19) 9_657 . . 10_557 ?
F2 As1 F1' F2 -146.2(19) . . . 10_557 ?
F1 As1 F1' F2 106.9(10) . . . 10_557 ?
F1 As1 F1' F2 -73.1(10) 9_657 . . 10_557 ?
F2' As1 F1' F2 118.6(11) 9_657 . . . ?
F2' As1 F1' F2 -61.4(11) . . . . ?
F2' As1 F1' F2 -152.4(13) 10_557 . . . ?
F2' As1 F1' F2 27.6(13) 2_655 . . . ?
F2 As1 F1' F2 -33.8(19) 2_655 . . . ?
F2 As1 F1' F2 180.000(8) 9_657 . . . ?
F2 As1 F1' F2 146.2(19) 10_557 . . . ?
F1 As1 F1' F2 -106.9(10) . . . . ?
F1 As1 F1' F2 73.1(10) 9_657 . . . ?
F2' F1 F2' F2 13(3) 10_557 . . 2_655 ?
As1 F1 F2' F2 45.6(16) . . . 2_655 ?
F2' F1 F2' As1 -32.8(19) 10_557 . . . ?
F1' As1 F2' F2 -27.3(13) 9_657 . . 2_655 ?
F1' As1 F2' F2 152.7(13) . . . 2_655 ?
F2' As1 F2' F2 -115.2(11) 10_557 . . 2_655 ?
F2' As1 F2' F2 64.8(11) 2_655 . . 2_655 ?
F2 As1 F2' F2 -70.1(15) 9_657 . . 2_655 ?
F2 As1 F2' F2 180.000(7) 10_557 . . 2_655 ?
F2 As1 F2' F2 109.9(15) . . . 2_655 ?
F1 As1 F2' F2 -139.8(17) . . . 2_655 ?
F1 As1 F2' F2 40.2(17) 9_657 . . 2_655 ?
F1' As1 F2' F1 112.6(11) 9_657 . . . ?
F1' As1 F2' F1 -67.4(11) . . . . ?
F2' As1 F2' F1 24.6(16) 10_557 . . . ?
F2' As1 F2' F1 -155.4(16) 2_655 . . . ?
F2 As1 F2' F1 139.8(17) 2_655 . . . ?
F2 As1 F2' F1 69.7(12) 9_657 . . . ?
F2 As1 F2' F1 -40.2(17) 10_557 . . . ?
F2 As1 F2' F1 -110.3(12) . . . . ?
F1 As1 F2' F1 180.000(7) 9_657 . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.38
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.097

#===END

data_3
_database_code_depnum_ccdc_archive 'CCDC 267800'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11 H6 Ag F3 N6 O4 S'
_chemical_formula_weight         483.15

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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           Tetragonal
_symmetry_space_group_name_H-M   P4(2)/mnm

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

_cell_length_a                   10.7845(19)
_cell_length_b                   10.7845(19)
_cell_length_c                   14.119(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1642.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    954
_cell_measurement_theta_min      3.18
_cell_measurement_theta_max      23.26

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      None
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             944
_exptl_absorpt_coefficient_mu    1.419
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.851274
_exptl_absorpt_correction_T_max  1.000000
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8865
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.38
_diffrn_reflns_theta_max         26.34
_reflns_number_total             941
_reflns_number_gt                631
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0519P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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         941
_refine_ls_number_parameters     57
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.0919
_refine_ls_wR_factor_gt          0.0844
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_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 0.5000 0.31844(3) 0.0518(2) Uani 1 4 d S . .
O1 O 0.2521(3) 0.2521(3) 0.5000 0.0625(12) Uani 1 4 d S . .
N1 N 0.3297(3) 0.3297(3) 0.2608(3) 0.0732(13) Uani 1 2 d S . .
N2 N 0.3888(2) 0.3888(2) 0.4504(3) 0.0558(9) Uani 1 2 d S . .
N3 N 0.1491(2) 0.1491(2) 0.2246(3) 0.0574(10) Uani 1 2 d S . .
C1 C 0.3075(3) 0.3075(3) 0.4259(4) 0.0589(12) Uani 1 2 d S . .
C2 C 0.2715(3) 0.2715(3) 0.3299(3) 0.0570(12) Uani 1 2 d S . .
C3 C 0.1830(3) 0.1830(3) 0.3120(3) 0.0539(12) Uani 1 2 d S . .
H3 H 0.1447 0.1447 0.3632 0.065 Uiso 1 2 calc SR . .
C4 C 0.2079(4) 0.2079(4) 0.1561(4) 0.096(2) Uani 1 2 d S . .
H4 H 0.1890 0.1890 0.0935 0.116 Uiso 1 2 calc SR . .
C5 C 0.2982(5) 0.2982(5) 0.1750(4) 0.118(3) Uani 1 2 d S . .
H5 H 0.3372 0.3372 0.1243 0.142 Uiso 1 2 calc SR . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.0534(2) 0.0534(2) 0.0487(3) 0.000 0.000 -0.0052(2)
O1 0.0684(19) 0.0684(19) 0.051(2) 0.000 0.000 -0.040(2)
N1 0.077(2) 0.077(2) 0.065(3) 0.0067(16) 0.0067(16) -0.033(2)
N2 0.0485(12) 0.0485(12) 0.070(2) 0.0019(12) 0.0019(12) -0.0126(16)
N3 0.0618(16) 0.0618(16) 0.049(2) 0.0014(14) 0.0014(14) -0.0142(19)
C1 0.0545(17) 0.0545(17) 0.068(3) 0.0029(16) 0.0029(16) -0.023(2)
C2 0.0563(18) 0.0563(18) 0.059(3) -0.0015(15) -0.0015(15) -0.019(2)
C3 0.0558(17) 0.0558(17) 0.050(3) 0.0073(16) 0.0073(16) -0.012(2)
C4 0.122(3) 0.122(3) 0.044(3) 0.007(2) 0.007(2) -0.043(5)
C5 0.149(5) 0.149(5) 0.056(4) 0.011(2) 0.011(2) -0.072(6)

_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 2.354(4) 12_666 ?
Ag1 N3 2.354(4) 11_666 ?
Ag1 N2 2.520(3) 2_665 ?
Ag1 N2 2.520(3) . ?
O1 C1 1.345(5) 10_556 ?
O1 C1 1.345(5) . ?
N1 C5 1.304(7) . ?
N1 C2 1.318(6) . ?
N2 C1 1.287(5) . ?
N2 N2 1.399(7) 10_556 ?
N3 C4 1.318(7) . ?
N3 C3 1.338(5) . ?
N3 Ag1 2.354(4) 11_566 ?
C1 C2 1.463(6) . ?
C2 C3 1.372(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.403(9) . ?
C4 H4 0.9300 . ?
C5 H5 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
N3 Ag1 N3 150.10(18) 12_666 11_666 ?
N3 Ag1 N2 101.00(6) 12_666 2_665 ?
N3 Ag1 N2 101.00(6) 11_666 2_665 ?
N3 Ag1 N2 101.00(6) 12_666 . ?
N3 Ag1 N2 101.00(6) 11_666 . ?
N2 Ag1 N2 84.63(16) 2_665 . ?
C1 O1 C1 102.2(5) 10_556 . ?
C5 N1 C2 116.1(5) . . ?
C1 N2 N2 105.6(3) . 10_556 ?
C1 N2 Ag1 116.7(3) . . ?
N2 N2 Ag1 137.69(8) 10_556 . ?
C4 N3 C3 114.4(4) . . ?
C4 N3 Ag1 117.9(3) . 11_566 ?
C3 N3 Ag1 127.7(3) . 11_566 ?
N2 C1 O1 113.3(4) . . ?
N2 C1 C2 127.7(4) . . ?
O1 C1 C2 119.0(3) . . ?
N1 C2 C3 121.7(4) . . ?
N1 C2 C1 115.6(4) . . ?
C3 C2 C1 122.7(4) . . ?
N3 C3 C2 123.3(4) . . ?
N3 C3 H3 118.4 . . ?
C2 C3 H3 118.4 . . ?
N3 C4 C5 121.9(5) . . ?
N3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
N1 C5 C4 122.5(6) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Ag1 N2 C1 79.8(2) 12_666 . . . ?
N3 Ag1 N2 C1 -79.8(2) 11_666 . . . ?
N2 Ag1 N2 C1 180.0 2_665 . . . ?
N3 Ag1 N2 N2 -100.2(2) 12_666 . . 10_556 ?
N3 Ag1 N2 N2 100.2(2) 11_666 . . 10_556 ?
N2 Ag1 N2 N2 0.0 2_665 . . 10_556 ?
N2 N2 C1 O1 0.0 10_556 . . . ?
Ag1 N2 C1 O1 180.0 . . . . ?
N2 N2 C1 C2 180.0 10_556 . . . ?
Ag1 N2 C1 C2 0.0 . . . . ?
C1 O1 C1 N2 0.0 10_556 . . . ?
C1 O1 C1 C2 180.0 10_556 . . . ?
C5 N1 C2 C3 0.0 . . . . ?
C5 N1 C2 C1 180.0 . . . . ?
N2 C1 C2 N1 0.0 . . . . ?
O1 C1 C2 N1 180.0 . . . . ?
N2 C1 C2 C3 180.0 . . . . ?
O1 C1 C2 C3 0.0 . . . . ?
C4 N3 C3 C2 0.0 . . . . ?
Ag1 N3 C3 C2 180.0 11_566 . . . ?
N1 C2 C3 N3 0.0 . . . . ?
C1 C2 C3 N3 180.0 . . . . ?
C3 N3 C4 C5 0.0 . . . . ?
Ag1 N3 C4 C5 180.0 11_566 . . . ?
C2 N1 C5 C4 0.0 . . . . ?
N3 C4 C5 N1 0.0 . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.34
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.075

#===END

data_4
_database_code_depnum_ccdc_archive 'CCDC 267801'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H6 Ag F6 N6 O Sb'
_chemical_formula_weight         569.83

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'
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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   P4(2)/mnm

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

_cell_length_a                   10.8706(19)
_cell_length_b                   10.8706(19)
_cell_length_c                   13.959(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1649.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    641
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      24.43

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_diffrn    2.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1072
_exptl_absorpt_coefficient_mu    2.900
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.798807
_exptl_absorpt_correction_T_max  1.000000
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5838
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.37
_diffrn_reflns_theta_max         26.36
_reflns_number_total             942
_reflns_number_gt                569
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0645P)^2^+3.4707P] where P=(Fo^2^+2Fc^2^)/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         942
_refine_ls_number_parameters     83
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1333
_refine_ls_wR_factor_gt          0.1108
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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 0.5000 0.18513(6) 0.0498(3) Uani 1 4 d S . .
N1 N 0.6084(4) 0.3916(4) 0.0498(5) 0.0444(16) Uani 1 2 d S . .
N2 N 0.8500(4) 0.1500(4) 0.2753(5) 0.0507(18) Uani 1 2 d S . .
N3 N 0.6692(5) 0.3308(5) 0.2435(5) 0.056(2) Uani 1 2 d S . .
O1 O 0.7438(4) 0.2562(4) 0.0000 0.0387(17) Uani 1 4 d S . .
C1 C 0.6894(5) 0.3106(5) 0.0753(5) 0.0406(18) Uani 1 2 d S . .
C2 C 0.7265(5) 0.2735(5) 0.1719(5) 0.0414(19) Uani 1 2 d S . .
C3 C 0.8144(6) 0.1856(6) 0.1874(5) 0.048(2) Uani 1 2 d S . .
H3 H 0.8513 0.1487 0.1346 0.057 Uiso 1 2 calc SR . .
C4 C 0.7926(7) 0.2074(7) 0.3455(6) 0.065(3) Uani 1 2 d S . .
H4 H 0.8129 0.1871 0.4082 0.078 Uiso 1 2 calc SR . .
C5 C 0.7041(7) 0.2959(7) 0.3303(7) 0.080(3) Uani 1 2 d S . .
H5 H 0.6673 0.3327 0.3832 0.096 Uiso 1 2 calc SR . .
Sb1 Sb 0.5000 0.0000 1.0000 0.1012(6) Uani 1 4 d S . .
F1 F 0.3275(9) 0.0169(9) 1.0000 0.095(5) Uani 0.50 2 d SP . .
F2 F 0.5136(8) 0.1193(9) 0.9093(10) 0.113(4) Uani 0.50 1 d P . .
F2' F 0.477(3) 0.145(3) 1.0000 0.198(12) Uiso 0.50 2 d SP . .
F1' F 0.387(3) -0.025(3) 0.913(3) 0.358(17) Uiso 0.50 1 d P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.0542(4) 0.0542(4) 0.0411(5) 0.000 0.000 0.0035(5)
N1 0.045(2) 0.045(2) 0.043(3) -0.002(2) 0.002(2) 0.009(3)
N2 0.057(3) 0.057(3) 0.038(4) 0.002(2) -0.002(2) 0.009(4)
N3 0.063(3) 0.063(3) 0.041(4) -0.004(3) 0.004(3) 0.009(4)
O1 0.039(2) 0.039(2) 0.037(4) 0.000 0.000 0.012(3)
C1 0.042(3) 0.042(3) 0.037(4) -0.002(3) 0.002(3) -0.002(4)
C2 0.043(3) 0.043(3) 0.038(4) -0.003(3) 0.003(3) -0.005(4)
C3 0.053(3) 0.053(3) 0.037(4) -0.006(3) 0.006(3) 0.003(4)
C4 0.081(4) 0.081(4) 0.033(5) 0.000(3) 0.000(3) 0.009(6)
C5 0.095(5) 0.095(5) 0.050(6) -0.014(4) 0.014(4) 0.034(7)
Sb1 0.0687(7) 0.0562(7) 0.1788(15) 0.000 0.000 -0.0232(5)
F1 0.027(5) 0.043(7) 0.215(17) 0.000 0.000 -0.015(4)
F2 0.084(7) 0.079(7) 0.175(11) 0.055(7) -0.028(7) -0.045(6)

_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 2.371(7) 11_676 ?
Ag1 N2 2.371(7) 12_656 ?
Ag1 N1 2.518(6) 2_665 ?
Ag1 N1 2.518(6) . ?
N1 C1 1.295(9) . ?
N1 N1 1.392(13) 10 ?
N2 C4 1.318(11) . ?
N2 C3 1.343(10) . ?
N2 Ag1 2.371(7) 11_666 ?
N3 C5 1.325(12) . ?
N3 C2 1.333(10) . ?
O1 C1 1.343(8) 10 ?
O1 C1 1.343(8) . ?
C1 C2 1.464(10) . ?
C2 C3 1.370(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(14) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
Sb1 F2' 1.59(3) 9_657 ?
Sb1 F2' 1.59(3) . ?
Sb1 F1' 1.74(4) 9_657 ?
Sb1 F1' 1.74(4) . ?
Sb1 F1' 1.74(4) 2_655 ?
Sb1 F1' 1.74(4) 10_557 ?
Sb1 F2 1.819(10) 10_557 ?
Sb1 F2 1.819(10) 2_655 ?
Sb1 F2 1.819(10) . ?
Sb1 F2 1.819(10) 9_657 ?
Sb1 F1 1.884(9) . ?
Sb1 F1 1.884(9) 9_657 ?
F1 F1' 1.45(4) 10_557 ?
F1 F1' 1.45(4) . ?
F2 F2' 1.357(18) . ?
F2 F1' 1.48(3) 2_655 ?
F2' F2 1.357(18) 10_557 ?
F1' F2 1.48(3) 2_655 ?

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 153.1(3) 11_676 12_656 ?
N2 Ag1 N1 100.06(12) 11_676 2_665 ?
N2 Ag1 N1 100.06(12) 12_656 2_665 ?
N2 Ag1 N1 100.06(12) 11_676 . ?
N2 Ag1 N1 100.06(12) 12_656 . ?
N1 Ag1 N1 82.8(3) 2_665 . ?
C1 N1 N1 105.9(4) . 10 ?
C1 N1 Ag1 115.5(5) . . ?
N1 N1 Ag1 138.58(15) 10 . ?
C4 N2 C3 114.0(8) . . ?
C4 N2 Ag1 118.5(6) . 11_666 ?
C3 N2 Ag1 127.5(6) . 11_666 ?
C5 N3 C2 114.7(8) . . ?
C1 O1 C1 103.0(8) 10 . ?
N1 C1 O1 112.6(7) . . ?
N1 C1 C2 128.9(7) . . ?
O1 C1 C2 118.6(7) . . ?
N3 C2 C3 122.2(7) . . ?
N3 C2 C1 115.7(7) . . ?
C3 C2 C1 122.1(7) . . ?
N2 C3 C2 123.2(7) . . ?
N2 C3 H3 118.4 . . ?
C2 C3 H3 118.4 . . ?
N2 C4 C5 123.2(9) . . ?
N2 C4 H4 118.4 . . ?
C5 C4 H4 118.4 . . ?
N3 C5 C4 122.8(9) . . ?
N3 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
F2' Sb1 F2' 180.000(9) 9_657 . ?
F2' Sb1 F1' 92.5(11) 9_657 9_657 ?
F2' Sb1 F1' 87.5(11) . 9_657 ?
F2' Sb1 F1' 87.5(11) 9_657 . ?
F2' Sb1 F1' 92.5(11) . . ?
F1' Sb1 F1' 180.000(6) 9_657 . ?
F2' Sb1 F1' 92.5(11) 9_657 2_655 ?
F2' Sb1 F1' 87.5(11) . 2_655 ?
F1' Sb1 F1' 88(3) 9_657 2_655 ?
F1' Sb1 F1' 92(3) . 2_655 ?
F2' Sb1 F1' 87.5(11) 9_657 10_557 ?
F2' Sb1 F1' 92.5(11) . 10_557 ?
F1' Sb1 F1' 92(3) 9_657 10_557 ?
F1' Sb1 F1' 88(3) . 10_557 ?
F1' Sb1 F1' 180.000(7) 2_655 10_557 ?
F2' Sb1 F2 133.7(5) 9_657 10_557 ?
F2' Sb1 F2 46.3(5) . 10_557 ?
F1' Sb1 F2 49.2(10) 9_657 10_557 ?
F1' Sb1 F2 130.8(10) . 10_557 ?
F1' Sb1 F2 108.2(12) 2_655 10_557 ?
F1' Sb1 F2 71.8(12) 10_557 10_557 ?
F2' Sb1 F2 46.3(5) 9_657 2_655 ?
F2' Sb1 F2 133.7(5) . 2_655 ?
F1' Sb1 F2 130.8(10) 9_657 2_655 ?
F1' Sb1 F2 49.2(10) . 2_655 ?
F1' Sb1 F2 71.8(12) 2_655 2_655 ?
F1' Sb1 F2 108.2(12) 10_557 2_655 ?
F2 Sb1 F2 180.000(1) 10_557 2_655 ?
F2' Sb1 F2 133.7(5) 9_657 . ?
F2' Sb1 F2 46.3(5) . . ?
F1' Sb1 F2 108.2(12) 9_657 . ?
F1' Sb1 F2 71.8(12) . . ?
F1' Sb1 F2 49.2(10) 2_655 . ?
F1' Sb1 F2 130.8(10) 10_557 . ?
F2 Sb1 F2 88.3(9) 10_557 . ?
F2 Sb1 F2 91.7(9) 2_655 . ?
F2' Sb1 F2 46.3(5) 9_657 9_657 ?
F2' Sb1 F2 133.7(5) . 9_657 ?
F1' Sb1 F2 71.8(12) 9_657 9_657 ?
F1' Sb1 F2 108.2(12) . 9_657 ?
F1' Sb1 F2 130.8(10) 2_655 9_657 ?
F1' Sb1 F2 49.2(10) 10_557 9_657 ?
F2 Sb1 F2 91.7(9) 10_557 9_657 ?
F2 Sb1 F2 88.3(9) 2_655 9_657 ?
F2 Sb1 F2 180.000(2) . 9_657 ?
F2' Sb1 F1 104.8(11) 9_657 . ?
F2' Sb1 F1 75.2(11) . . ?
F1' Sb1 F1 133.1(12) 9_657 . ?
F1' Sb1 F1 46.9(12) . . ?
F1' Sb1 F1 133.1(12) 2_655 . ?
F1' Sb1 F1 46.9(12) 10_557 . ?
F2 Sb1 F1 90.7(4) 10_557 . ?
F2 Sb1 F1 89.3(4) 2_655 . ?
F2 Sb1 F1 90.7(4) . . ?
F2 Sb1 F1 89.3(4) 9_657 . ?
F2' Sb1 F1 75.2(11) 9_657 9_657 ?
F2' Sb1 F1 104.8(11) . 9_657 ?
F1' Sb1 F1 46.9(12) 9_657 9_657 ?
F1' Sb1 F1 133.1(12) . 9_657 ?
F1' Sb1 F1 46.9(12) 2_655 9_657 ?
F1' Sb1 F1 133.1(12) 10_557 9_657 ?
F2 Sb1 F1 89.3(4) 10_557 9_657 ?
F2 Sb1 F1 90.7(4) 2_655 9_657 ?
F2 Sb1 F1 89.3(4) . 9_657 ?
F2 Sb1 F1 90.7(4) 9_657 9_657 ?
F1 Sb1 F1 180.000(2) . 9_657 ?
F1' F1 F1' 113(3) 10_557 . ?
F1' F1 Sb1 61.4(16) 10_557 . ?
F1' F1 Sb1 61.4(16) . . ?
F2' F2 F1' 109(2) . 2_655 ?
F2' F2 Sb1 58.0(13) . . ?
F1' F2 Sb1 62.7(16) 2_655 . ?
F2 F2' F2 138(2) . 10_557 ?
F2 F2' Sb1 75.7(14) . . ?
F2 F2' Sb1 75.7(14) 10_557 . ?
F1 F1' F2 125(3) . 2_655 ?
F1 F1' Sb1 71.7(19) . . ?
F2 F1' Sb1 68.1(17) 2_655 . ?

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 N1 C1 180.0 2_665 . . . ?
N1 Ag1 N1 N1 0.0 2_665 . . 10 ?
N1 N1 C1 O1 0.0 10 . . . ?
Ag1 N1 C1 O1 180.0 . . . . ?
N1 N1 C1 C2 180.0 10 . . . ?
Ag1 N1 C1 C2 0.000(1) . . . . ?
C1 O1 C1 N1 0.0 10 . . . ?
C1 O1 C1 C2 180.0 10 . . . ?
C5 N3 C2 C3 0.000(2) . . . . ?
C5 N3 C2 C1 180.000(2) . . . . ?
N1 C1 C2 N3 0.000(2) . . . . ?
O1 C1 C2 N3 180.000(1) . . . . ?
N1 C1 C2 C3 180.000(1) . . . . ?
O1 C1 C2 C3 0.000(1) . . . . ?
C4 N2 C3 C2 0.000(2) . . . . ?
Ag1 N2 C3 C2 180.0 11_666 . . . ?
N3 C2 C3 N2 0.000(2) . . . . ?
C1 C2 C3 N2 180.000(1) . . . . ?
C3 N2 C4 C5 0.000(2) . . . . ?
Ag1 N2 C4 C5 180.000(2) 11_666 . . . ?
C2 N3 C5 C4 0.000(2) . . . . ?
N2 C4 C5 N3 0.000(3) . . . . ?
F2' Sb1 F1 F1' -108.1(16) . . . 10_557 ?
F1' Sb1 F1 F1' -36(3) 9_657 . . 10_557 ?
F1' Sb1 F1 F1' 144(3) . . . 10_557 ?
F1' Sb1 F1 F1' 180.000(11) 2_655 . . 10_557 ?
F2 Sb1 F1 F1' -63.9(16) 10_557 . . 10_557 ?
F2 Sb1 F1 F1' 116.1(16) 2_655 . . 10_557 ?
F2 Sb1 F1 F1' -152.2(17) . . . 10_557 ?
F2 Sb1 F1 F1' 27.8(17) 9_657 . . 10_557 ?
F2' Sb1 F1 F1' 108.1(16) . . . . ?
F1' Sb1 F1 F1' 180.000(9) 9_657 . . . ?
F1' Sb1 F1 F1' 36(3) 2_655 . . . ?
F1' Sb1 F1 F1' -144(3) 10_557 . . . ?
F2 Sb1 F1 F1' 152.2(17) 10_557 . . . ?
F2 Sb1 F1 F1' -27.8(17) 2_655 . . . ?
F2 Sb1 F1 F1' 63.9(16) . . . . ?
F2 Sb1 F1 F1' -116.1(16) 9_657 . . . ?
F1' Sb1 F2 F2' -67.7(17) 9_657 . . . ?
F1' Sb1 F2 F2' 112.3(17) . . . . ?
F1' Sb1 F2 F2' -138(2) 2_655 . . . ?
F1' Sb1 F2 F2' 42(2) 10_557 . . . ?
F2 Sb1 F2 F2' -22.0(16) 10_557 . . . ?
F2 Sb1 F2 F2' 158.0(16) 2_655 . . . ?
F1 Sb1 F2 F2' 68.6(15) . . . . ?
F1 Sb1 F2 F2' -111.4(15) 9_657 . . . ?
F2' Sb1 F2 F1' -42(2) 9_657 . . 2_655 ?
F2' Sb1 F2 F1' 138(2) . . . 2_655 ?
F1' Sb1 F2 F1' 70(3) 9_657 . . 2_655 ?
F1' Sb1 F2 F1' -110(3) . . . 2_655 ?
F1' Sb1 F2 F1' 180.000(10) 10_557 . . 2_655 ?
F2 Sb1 F2 F1' 116.1(17) 10_557 . . 2_655 ?
F2 Sb1 F2 F1' -63.9(17) 2_655 . . 2_655 ?
F1 Sb1 F2 F1' -153.3(18) . . . 2_655 ?
F1 Sb1 F2 F1' 26.7(18) 9_657 . . 2_655 ?
F1' F2 F2' Sb1 -38.7(18) 2_655 . . . ?
F1' Sb1 F2' F2 118.4(17) 9_657 . . . ?
F1' Sb1 F2' F2 -61.6(17) . . . . ?
F1' Sb1 F2' F2 30.4(17) 2_655 . . . ?
F1' Sb1 F2' F2 -149.6(17) 10_557 . . . ?
F2 Sb1 F2' F2 149(2) 10_557 . . . ?
F2 Sb1 F2' F2 -31(2) 2_655 . . . ?
F2 Sb1 F2' F2 180.000(9) 9_657 . . . ?
F1 Sb1 F2' F2 -105.6(11) . . . . ?
F1 Sb1 F2' F2 74.4(11) 9_657 . . . ?
F1' Sb1 F2' F2 -30.4(17) 9_657 . . 10_557 ?
F1' Sb1 F2' F2 149.6(17) . . . 10_557 ?
F1' Sb1 F2' F2 -118.4(17) 2_655 . . 10_557 ?
F1' Sb1 F2' F2 61.6(17) 10_557 . . 10_557 ?
F2 Sb1 F2' F2 -149(2) . . . 10_557 ?
F1 Sb1 F2' F2 105.6(11) . . . 10_557 ?
F1 Sb1 F2' F2 -74.4(11) 9_657 . . 10_557 ?
F2' Sb1 F1' F1 113.1(15) 9_657 . . . ?
F2' Sb1 F1' F1 -66.9(15) . . . . ?
F1' Sb1 F1' F1 -154(2) 2_655 . . . ?
F2 Sb1 F1' F1 -109.0(14) . . . . ?
F2 Sb1 F1' F1 71.0(14) 9_657 . . . ?
F1 Sb1 F1' F1 180.000(11) 9_657 . . . ?
F2' Sb1 F1' F2 -28.9(14) 9_657 . . 2_655 ?
F2' Sb1 F1' F2 151.1(14) . . . 2_655 ?
F1' Sb1 F1' F2 63.6(13) 2_655 . . 2_655 ?
F1' Sb1 F1' F2 -116.4(13) 10_557 . . 2_655 ?
F2 Sb1 F1' F2 109.1(17) . . . 2_655 ?
F2 Sb1 F1' F2 -70.9(17) 9_657 . . 2_655 ?
F1 Sb1 F1' F2 -142(2) . . . 2_655 ?
F1 Sb1 F1' F2 38(2) 9_657 . . 2_655 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.36
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.113

#===END