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

#data_global 

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

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

_publ_section_title              
;
Novel Ag(I) Complexes with Azole Heterocycle Ligands
Bearing Acetic Acid Group: Synthesis, Characterization and Crystal
Structures
;
loop_
_publ_author_name
'Xian-He Bu.'
'Rong Cao.'
'Wen-Ping Du.'
'Tong-Liang Hu.'
'Bo-Wen Hu.'
;
Jian-Rong Li
;

data_1
_database_code_depnum_ccdc_archive 'CCDC 665580'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H5 Ag N2 O2'
_chemical_formula_weight         232.98

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   P2(1)/c

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

_cell_length_a                   8.8291(16)
_cell_length_b                   13.493(2)
_cell_length_c                   5.2520(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.338(2)
_cell_angle_gamma                90.00
_cell_volume                     600.42(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    1973
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      26.39

_exptl_crystal_description       BAR
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      None
_exptl_crystal_density_diffrn    2.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             448
_exptl_absorpt_coefficient_mu    3.281
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.5897
_exptl_absorpt_correction_T_max  0.7350
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      294(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            2982
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         2.40
_diffrn_reflns_theta_max         25.01
_reflns_number_total             1058
_reflns_number_gt                930
_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 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)+(0.0265P)²+0.4287P] 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       0.0196(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1058
_refine_ls_number_parameters     92
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0239
_refine_ls_wR_factor_ref         0.0616
_refine_ls_wR_factor_gt          0.0592
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.27611(3) 0.31490(2) 0.18563(5) 0.03759(18) Uani 1 1 d . . .
C1 C 0.8416(4) 0.4301(2) 0.6795(6) 0.0268(7) Uani 1 1 d . . .
H1A H 0.7850 0.4679 0.5363 0.032 Uiso 1 1 calc R . .
C2 C 0.9944(4) 0.4045(3) 0.7355(6) 0.0261(7) Uani 1 1 d . . .
H2A H 1.0620 0.4219 0.6351 0.031 Uiso 1 1 calc R . .
C3 C 0.9071(4) 0.3420(2) 1.0416(6) 0.0231(7) Uani 1 1 d . . .
H3A H 0.9009 0.3084 1.1931 0.028 Uiso 1 1 calc R . .
C4 C 0.6301(4) 0.4027(3) 0.9140(7) 0.0282(7) Uani 1 1 d . . .
H4A H 0.6170 0.4723 0.9485 0.034 Uiso 1 1 calc R . .
H4B H 0.6270 0.3662 1.0716 0.034 Uiso 1 1 calc R . .
C5 C 0.4908(4) 0.3704(2) 0.6875(6) 0.0239(7) Uani 1 1 d . . .
N1 N 0.7851(3) 0.38948(19) 0.8751(5) 0.0217(6) Uani 1 1 d . . .
N2 N 1.0360(3) 0.3486(2) 0.9647(5) 0.0246(6) Uani 1 1 d . . .
O1 O 0.5143(3) 0.3432(2) 0.4724(5) 0.0379(6) Uani 1 1 d . . .
O2 O 0.3596(3) 0.37502(19) 0.7315(5) 0.0358(6) Uani 1 1 d . . .

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 0.0182(2) 0.0551(3) 0.0330(2) 0.00028(12) -0.00357(13) 0.00655(12)
C1 0.0239(19) 0.0310(17) 0.0226(16) 0.0062(13) 0.0019(14) -0.0019(15)
C2 0.0203(19) 0.0317(17) 0.0261(17) 0.0044(13) 0.0061(14) -0.0008(14)
C3 0.0225(19) 0.0264(16) 0.0188(16) 0.0013(12) 0.0030(13) 0.0009(14)
C4 0.0187(19) 0.0382(18) 0.0281(18) -0.0048(14) 0.0073(15) 0.0001(15)
C5 0.0184(19) 0.0234(16) 0.0285(18) 0.0016(13) 0.0044(14) 0.0003(13)
N1 0.0150(14) 0.0293(14) 0.0186(13) -0.0009(10) 0.0013(11) -0.0005(11)
N2 0.0149(15) 0.0317(14) 0.0245(15) 0.0001(11) 0.0014(11) 0.0024(12)
O1 0.0218(14) 0.0617(17) 0.0264(14) -0.0095(12) 0.0009(11) -0.0050(13)
O2 0.0163(14) 0.0487(16) 0.0417(14) -0.0025(12) 0.0068(11) -0.0024(12)

_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 2.159(3) 1_454 ?
Ag1 O1 2.248(3) . ?
Ag1 Ag1 3.1564(6) 4_565 ?
Ag1 Ag1 3.1564(6) 4_566 ?
C1 C2 1.342(5) . ?
C1 N1 1.375(4) . ?
C1 H1A 0.9300 . ?
C2 N2 1.381(4) . ?
C2 H2A 0.9300 . ?
C3 N2 1.314(4) . ?
C3 N1 1.343(4) . ?
C3 H3A 0.9300 . ?
C4 N1 1.451(4) . ?
C4 C5 1.515(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 O2 1.245(4) . ?
C5 O1 1.259(4) . ?
N2 Ag1 2.159(3) 1_656 ?

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 O1 156.35(11) 1_454 . ?
N2 Ag1 Ag1 84.23(7) 1_454 4_565 ?
O1 Ag1 Ag1 115.64(7) . 4_565 ?
N2 Ag1 Ag1 109.52(7) 1_454 4_566 ?
O1 Ag1 Ag1 75.88(7) . 4_566 ?
Ag1 Ag1 Ag1 112.60(2) 4_565 4_566 ?
C2 C1 N1 106.7(3) . . ?
C2 C1 H1A 126.6 . . ?
N1 C1 H1A 126.6 . . ?
C1 C2 N2 109.6(3) . . ?
C1 C2 H2A 125.2 . . ?
N2 C2 H2A 125.2 . . ?
N2 C3 N1 111.9(3) . . ?
N2 C3 H3A 124.1 . . ?
N1 C3 H3A 124.1 . . ?
N1 C4 C5 116.3(3) . . ?
N1 C4 H4A 108.2 . . ?
C5 C4 H4A 108.2 . . ?
N1 C4 H4B 108.2 . . ?
C5 C4 H4B 108.2 . . ?
H4A C4 H4B 107.4 . . ?
O2 C5 O1 125.3(3) . . ?
O2 C5 C4 115.6(3) . . ?
O1 C5 C4 119.1(3) . . ?
C3 N1 C1 106.5(3) . . ?
C3 N1 C4 125.6(3) . . ?
C1 N1 C4 127.7(3) . . ?
C3 N2 C2 105.3(3) . . ?
C3 N2 Ag1 128.7(2) . 1_656 ?
C2 N2 Ag1 124.3(2) . 1_656 ?
C5 O1 Ag1 106.9(2) . . ?

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 C1 C2 N2 -0.3(4) . . . . ?
N1 C4 C5 O2 174.7(3) . . . . ?
N1 C4 C5 O1 -6.6(5) . . . . ?
N2 C3 N1 C1 -0.6(4) . . . . ?
N2 C3 N1 C4 -175.0(3) . . . . ?
C2 C1 N1 C3 0.5(4) . . . . ?
C2 C1 N1 C4 174.7(3) . . . . ?
C5 C4 N1 C3 -127.2(3) . . . . ?
C5 C4 N1 C1 59.7(4) . . . . ?
N1 C3 N2 C2 0.5(4) . . . . ?
N1 C3 N2 Ag1 166.1(2) . . . 1_656 ?
C1 C2 N2 C3 -0.1(4) . . . . ?
C1 C2 N2 Ag1 -166.6(2) . . . 1_656 ?
O2 C5 O1 Ag1 3.3(4) . . . . ?
C4 C5 O1 Ag1 -175.2(2) . . . . ?
N2 Ag1 O1 C5 53.1(4) 1_454 . . . ?
Ag1 Ag1 O1 C5 -162.02(19) 4_565 . . . ?
Ag1 Ag1 O1 C5 -53.4(2) 4_566 . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.103

#===END

data_2
_database_code_depnum_ccdc_archive 'CCDC 665581'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H15 Ag N4 O4'
_chemical_formula_weight         459.21

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

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

_cell_length_a                   6.3450(15)
_cell_length_b                   8.1285(19)
_cell_length_c                   8.659(2)
_cell_angle_alpha                75.091(4)
_cell_angle_beta                 83.106(4)
_cell_angle_gamma                88.947(4)
_cell_volume                     428.41(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    1314
_cell_measurement_theta_min      2.4516
_cell_measurement_theta_max      26.1638

_exptl_crystal_description       BAR
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      None
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             230
_exptl_absorpt_coefficient_mu    1.210
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.8116
_exptl_absorpt_correction_T_max  0.9309
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      294(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            2199
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.45
_diffrn_reflns_theta_max         25.00
_reflns_number_total             1502
_reflns_number_gt                1352
_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 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)+(0.0357P)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         1502
_refine_ls_number_parameters     125
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.0684
_refine_ls_wR_factor_gt          0.0660
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_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 0.5000 0.04762(17) Uani 1 2 d S . .
C1 C -0.1848(4) 0.2296(4) 0.6570(4) 0.0352(7) Uani 1 1 d . . .
H1A H -0.2759 0.2044 0.7527 0.042 Uiso 1 1 calc R . .
C2 C -0.0517(4) 0.3417(3) 0.4115(3) 0.0307(6) Uani 1 1 d . . .
C3 C -0.0100(5) 0.4354(4) 0.2536(4) 0.0431(8) Uani 1 1 d . . .
H3 H -0.1068 0.5135 0.2055 0.052 Uiso 1 1 calc R . .
C4 C 0.1796(6) 0.4088(5) 0.1707(4) 0.0537(9) Uani 1 1 d . . .
H4 H 0.2116 0.4708 0.0642 0.064 Uiso 1 1 calc R . .
C5 C 0.3272(6) 0.2912(5) 0.2408(4) 0.0536(9) Uani 1 1 d . . .
H5 H 0.4534 0.2756 0.1798 0.064 Uiso 1 1 calc R . .
C6 C 0.2880(5) 0.1985(4) 0.3985(4) 0.0434(8) Uani 1 1 d . . .
H6 H 0.3860 0.1214 0.4463 0.052 Uiso 1 1 calc R . .
C7 C 0.0959(4) 0.2250(3) 0.4834(3) 0.0316(6) Uani 1 1 d . . .
C8 C 0.0956(5) 0.0237(4) 0.7611(4) 0.0396(7) Uani 1 1 d . . .
H8A H 0.1499 -0.0660 0.7126 0.048 Uiso 1 1 calc R . .
H8B H -0.0173 -0.0252 0.8456 0.048 Uiso 1 1 calc R . .
C9 C 0.2728(4) 0.0856(4) 0.8366(3) 0.0313(6) Uani 1 1 d . . .
H1 H 0.5000 0.0000 1.0000 0.11(2) Uiso 1 2 d S . .
N1 N -0.2288(3) 0.3405(3) 0.5255(3) 0.0348(6) Uani 1 1 d . . .
N2 N 0.0063(4) 0.1558(3) 0.6392(3) 0.0328(5) Uani 1 1 d . . .
O1 O 0.3445(3) -0.0360(3) 0.9434(3) 0.0448(5) Uani 1 1 d . . .
O2 O 0.3355(3) 0.2318(3) 0.7959(3) 0.0482(6) Uani 1 1 d . . .

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 0.0344(2) 0.0478(2) 0.0661(3) -0.01803(19) -0.02276(18) 0.01811(15)
C1 0.0286(15) 0.0396(16) 0.0386(18) -0.0084(14) -0.0124(13) 0.0012(12)
C2 0.0309(15) 0.0316(14) 0.0354(17) -0.0129(13) -0.0178(13) 0.0061(11)
C3 0.053(2) 0.0384(17) 0.0408(19) -0.0090(15) -0.0226(16) 0.0084(14)
C4 0.071(3) 0.056(2) 0.0329(18) -0.0086(16) -0.0080(18) 0.0023(18)
C5 0.048(2) 0.067(2) 0.049(2) -0.0233(19) -0.0009(17) 0.0051(17)
C6 0.0355(17) 0.0462(18) 0.054(2) -0.0189(17) -0.0136(16) 0.0136(14)
C7 0.0340(15) 0.0303(14) 0.0347(17) -0.0105(13) -0.0158(13) 0.0040(12)
C8 0.0401(17) 0.0321(15) 0.0442(19) 0.0016(14) -0.0203(15) 0.0025(13)
C9 0.0244(14) 0.0384(17) 0.0304(16) -0.0070(13) -0.0060(12) 0.0085(12)
N1 0.0297(13) 0.0340(13) 0.0433(16) -0.0099(12) -0.0155(12) 0.0061(10)
N2 0.0270(12) 0.0346(12) 0.0369(15) -0.0040(11) -0.0162(11) 0.0036(10)
O1 0.0422(12) 0.0429(12) 0.0452(13) 0.0042(10) -0.0239(10) 0.0043(10)
O2 0.0443(13) 0.0380(12) 0.0616(15) -0.0025(11) -0.0260(11) -0.0012(10)

_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 2.134(2) . ?
Ag1 N1 2.134(2) 2_466 ?
C1 N1 1.314(4) . ?
C1 N2 1.353(4) . ?
C1 H1A 0.9300 . ?
C2 C3 1.380(4) . ?
C2 N1 1.402(4) . ?
C2 C7 1.403(4) . ?
C3 C4 1.369(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.402(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.375(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.389(4) . ?
C6 H6 0.9300 . ?
C7 N2 1.377(4) . ?
C8 N2 1.458(3) . ?
C8 C9 1.520(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 O2 1.210(3) . ?
C9 O1 1.286(3) . ?
O1 H1 1.224(2) . ?

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 . 2_466 ?
N1 C1 N2 113.2(3) . . ?
N1 C1 H1A 123.4 . . ?
N2 C1 H1A 123.4 . . ?
C3 C2 N1 130.6(3) . . ?
C3 C2 C7 120.9(3) . . ?
N1 C2 C7 108.5(2) . . ?
C4 C3 C2 117.3(3) . . ?
C4 C3 H3 121.3 . . ?
C2 C3 H3 121.3 . . ?
C3 C4 C5 122.2(3) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 117.2(3) . . ?
C5 C6 H6 121.4 . . ?
C7 C6 H6 121.4 . . ?
N2 C7 C6 132.6(3) . . ?
N2 C7 C2 105.9(2) . . ?
C6 C7 C2 121.5(3) . . ?
N2 C8 C9 114.4(2) . . ?
N2 C8 H8A 108.7 . . ?
C9 C8 H8A 108.7 . . ?
N2 C8 H8B 108.7 . . ?
C9 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
O2 C9 O1 126.2(3) . . ?
O2 C9 C8 122.2(3) . . ?
O1 C9 C8 111.5(2) . . ?
C1 N1 C2 105.3(2) . . ?
C1 N1 Ag1 126.7(2) . . ?
C2 N1 Ag1 127.76(18) . . ?
C1 N2 C7 107.0(2) . . ?
C1 N2 C8 126.0(3) . . ?
C7 N2 C8 126.9(2) . . ?
C9 O1 H1 115.6(2) . . ?

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 C2 C3 C4 -180.0(3) . . . . ?
C7 C2 C3 C4 0.4(4) . . . . ?
C2 C3 C4 C5 0.3(5) . . . . ?
C3 C4 C5 C6 -1.0(5) . . . . ?
C4 C5 C6 C7 0.9(5) . . . . ?
C5 C6 C7 N2 179.8(3) . . . . ?
C5 C6 C7 C2 -0.2(4) . . . . ?
C3 C2 C7 N2 179.5(2) . . . . ?
N1 C2 C7 N2 -0.1(3) . . . . ?
C3 C2 C7 C6 -0.5(4) . . . . ?
N1 C2 C7 C6 179.8(2) . . . . ?
N2 C8 C9 O2 -1.2(4) . . . . ?
N2 C8 C9 O1 179.7(3) . . . . ?
N2 C1 N1 C2 -0.6(3) . . . . ?
N2 C1 N1 Ag1 -175.54(17) . . . . ?
C3 C2 N1 C1 -179.2(3) . . . . ?
C7 C2 N1 C1 0.5(3) . . . . ?
C3 C2 N1 Ag1 -4.3(4) . . . . ?
C7 C2 N1 Ag1 175.31(17) . . . . ?
N1 Ag1 N1 C1 -80(100) 2_466 . . . ?
N1 Ag1 N1 C2 107(100) 2_466 . . . ?
N1 C1 N2 C7 0.6(3) . . . . ?
N1 C1 N2 C8 -177.6(2) . . . . ?
C6 C7 N2 C1 179.8(3) . . . . ?
C2 C7 N2 C1 -0.2(3) . . . . ?
C6 C7 N2 C8 -2.1(5) . . . . ?
C2 C7 N2 C8 177.9(2) . . . . ?
C9 C8 N2 C1 -105.9(3) . . . . ?
C9 C8 N2 C7 76.4(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.074

#===END

data_3
_database_code_depnum_ccdc_archive 'CCDC 665582'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H4 Ag N3 O2'
_chemical_formula_weight         233.97

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   Pca2(1)

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

_cell_length_a                   7.4412(16)
_cell_length_b                   6.3884(13)
_cell_length_c                   12.680(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     602.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    1677
_cell_measurement_theta_min      3.1888
_cell_measurement_theta_max      26.2944

_exptl_crystal_description       BAR
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      None
_exptl_crystal_density_diffrn    2.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             448
_exptl_absorpt_coefficient_mu    3.273
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.5605
_exptl_absorpt_correction_T_max  0.5903
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      294(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            2386
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.19
_diffrn_reflns_theta_max         25.48
_reflns_number_total             797
_reflns_number_gt                734
_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 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)+(0.0192P)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     SHELXL
_refine_ls_extinction_coef       0.0569(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(5)
_refine_ls_number_reflns         797
_refine_ls_number_parameters     92
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0180
_refine_ls_wR_factor_ref         0.0389
_refine_ls_wR_factor_gt          0.0379
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.112
_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 -0.13217(3) 0.58539(4) 0.17573(6) 0.03591(15) Uani 1 1 d . . .
C1 C 0.2294(5) 1.0193(6) 0.5214(3) 0.0303(8) Uani 1 1 d . . .
H1A H 0.2770 1.1002 0.4673 0.036 Uiso 1 1 calc R . .
C2 C 0.1066(5) 0.9218(6) 0.6627(9) 0.0324(16) Uani 1 1 d . . .
H2B H 0.0513 0.9248 0.7284 0.039 Uiso 1 1 calc R . .
C3 C 0.2639(8) 0.6687(6) 0.4371(3) 0.0321(10) Uani 1 1 d . . .
H3B H 0.2844 0.5310 0.4670 0.038 Uiso 1 1 calc R . .
H3C H 0.3737 0.7124 0.4023 0.038 Uiso 1 1 calc R . .
C4 C 0.1127(5) 0.6553(8) 0.3556(3) 0.0311(9) Uani 1 1 d . . .
N1 N 0.2231(4) 0.8141(5) 0.5211(2) 0.0254(6) Uani 1 1 d . . .
N2 N 0.1426(4) 0.7473(6) 0.6113(3) 0.0308(7) Uani 1 1 d . . .
N3 N 0.1582(4) 1.0963(5) 0.6100(3) 0.0303(8) Uani 1 1 d . . .
O1 O 0.1154(3) 0.4968(6) 0.2970(3) 0.0455(8) Uani 1 1 d . . .
O2 O 0.0031(4) 0.8011(5) 0.3524(3) 0.0463(7) Uani 1 1 d . . .

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 0.0501(2) 0.02060(18) 0.03701(19) 0.0029(2) -0.0011(3) -0.00327(11)
C1 0.036(2) 0.0244(19) 0.030(2) 0.0012(17) 0.0023(17) -0.0053(16)
C2 0.0448(19) 0.0251(19) 0.027(5) -0.001(2) 0.004(2) -0.0001(15)
C3 0.041(2) 0.0276(17) 0.028(2) -0.0028(19) 0.008(2) 0.004(3)
C4 0.032(2) 0.037(2) 0.024(2) -0.0047(19) 0.0114(16) -0.0080(17)
N1 0.0280(17) 0.0259(16) 0.0222(16) -0.0002(13) 0.0018(13) -0.0004(14)
N2 0.0440(19) 0.0210(17) 0.0274(19) 0.0019(14) 0.0039(15) 0.0014(13)
N3 0.0387(19) 0.0219(19) 0.030(2) -0.0038(14) -0.0011(14) -0.0020(12)
O1 0.0444(19) 0.051(2) 0.041(2) -0.0204(16) 0.0055(13) -0.0069(16)
O2 0.0529(19) 0.0494(16) 0.0366(15) -0.0011(14) -0.0106(14) 0.0164(16)

_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 2.206(3) 2_574 ?
Ag1 N2 2.278(4) 2_564 ?
Ag1 O1 2.466(3) . ?
Ag1 O1 2.484(3) 3_465 ?
C1 N1 1.312(6) . ?
C1 N3 1.335(5) . ?
C1 H1A 0.9300 . ?
C2 N2 1.319(8) . ?
C2 N3 1.355(8) . ?
C2 H2B 0.9300 . ?
C3 N1 1.445(5) . ?
C3 C4 1.531(6) . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C4 O2 1.239(5) . ?
C4 O1 1.256(6) . ?
N1 N2 1.360(4) . ?
N2 Ag1 2.278(4) 2_565 ?
N3 Ag1 2.206(3) 2_575 ?
O1 Ag1 2.484(3) 3_565 ?

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 N2 136.17(14) 2_574 2_564 ?
N3 Ag1 O1 120.85(12) 2_574 . ?
N2 Ag1 O1 92.01(11) 2_564 . ?
N3 Ag1 O1 111.26(12) 2_574 3_465 ?
N2 Ag1 O1 89.93(13) 2_564 3_465 ?
O1 Ag1 O1 97.48(13) . 3_465 ?
N1 C1 N3 110.9(4) . . ?
N1 C1 H1A 124.6 . . ?
N3 C1 H1A 124.6 . . ?
N2 C2 N3 113.2(9) . . ?
N2 C2 H2B 123.4 . . ?
N3 C2 H2B 123.4 . . ?
N1 C3 C4 112.3(4) . . ?
N1 C3 H3B 109.1 . . ?
C4 C3 H3B 109.1 . . ?
N1 C3 H3C 109.1 . . ?
C4 C3 H3C 109.1 . . ?
H3B C3 H3C 107.9 . . ?
O2 C4 O1 126.7(4) . . ?
O2 C4 C3 117.7(4) . . ?
O1 C4 C3 115.7(4) . . ?
C1 N1 N2 109.1(3) . . ?
C1 N1 C3 129.6(3) . . ?
N2 N1 C3 120.7(3) . . ?
C2 N2 N1 103.8(5) . . ?
C2 N2 Ag1 127.2(5) . 2_565 ?
N1 N2 Ag1 127.5(3) . 2_565 ?
C1 N3 C2 102.9(5) . . ?
C1 N3 Ag1 133.8(3) . 2_575 ?
C2 N3 Ag1 123.2(5) . 2_575 ?
C4 O1 Ag1 99.9(3) . . ?
C4 O1 Ag1 123.3(2) . 3_565 ?
Ag1 O1 Ag1 103.13(15) . 3_565 ?

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 C3 C4 O2 19.4(5) . . . . ?
N1 C3 C4 O1 -162.0(4) . . . . ?
N3 C1 N1 N2 1.0(5) . . . . ?
N3 C1 N1 C3 171.6(4) . . . . ?
C4 C3 N1 C1 -77.3(6) . . . . ?
C4 C3 N1 N2 92.4(4) . . . . ?
N3 C2 N2 N1 0.5(6) . . . . ?
N3 C2 N2 Ag1 167.8(3) . . . 2_565 ?
C1 N1 N2 C2 -0.9(5) . . . . ?
C3 N1 N2 C2 -172.4(4) . . . . ?
C1 N1 N2 Ag1 -168.1(3) . . . 2_565 ?
C3 N1 N2 Ag1 20.3(5) . . . 2_565 ?
N1 C1 N3 C2 -0.6(5) . . . . ?
N1 C1 N3 Ag1 175.5(3) . . . 2_575 ?
N2 C2 N3 C1 0.1(6) . . . . ?
N2 C2 N3 Ag1 -176.6(3) . . . 2_575 ?
O2 C4 O1 Ag1 4.4(5) . . . . ?
C3 C4 O1 Ag1 -174.1(3) . . . . ?
O2 C4 O1 Ag1 117.4(4) . . . 3_565 ?
C3 C4 O1 Ag1 -61.1(5) . . . 3_565 ?
N3 Ag1 O1 C4 43.9(3) 2_574 . . . ?
N2 Ag1 O1 C4 -166.6(3) 2_564 . . . ?
O1 Ag1 O1 C4 -76.4(2) 3_465 . . . ?
N3 Ag1 O1 Ag1 -83.87(16) 2_574 . . 3_565 ?
N2 Ag1 O1 Ag1 65.65(14) 2_564 . . 3_565 ?
O1 Ag1 O1 Ag1 155.85(19) 3_465 . . 3_565 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.48
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.079

#===END

data_4
_database_code_depnum_ccdc_archive 'CCDC 665583'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H6 Ag N3 O2'
_chemical_formula_weight         284.03

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   P2(1)/n

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

_cell_length_a                   13.977(3)
_cell_length_b                   4.4046(8)
_cell_length_c                   14.760(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.365(3)
_cell_angle_gamma                90.00
_cell_volume                     851.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    2305
_cell_measurement_theta_min      3.46
_cell_measurement_theta_max      26.23

_exptl_crystal_description       BAR
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      None
_exptl_crystal_density_diffrn    2.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             552
_exptl_absorpt_coefficient_mu    2.338
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.6038
_exptl_absorpt_correction_T_max  0.7667
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      294(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            4006
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         25.00
_reflns_number_total             1504
_reflns_number_gt                1292
_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 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)+(0.0430P)²+0.2116P] 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       0.0140(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1504
_refine_ls_number_parameters     128
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0784
_refine_ls_wR_factor_gt          0.0732
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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 -0.21485(2) 0.29713(8) 0.65967(2) 0.04616(19) Uani 1 1 d . . .
C1 C 0.2657(2) 0.6657(8) 0.9843(3) 0.0330(8) Uani 1 1 d . . .
C2 C 0.3670(3) 0.6789(9) 0.9889(3) 0.0418(9) Uani 1 1 d . . .
H2 H 0.4184 0.5747 1.0362 0.050 Uiso 1 1 calc R . .
C3 C 0.3873(3) 0.8501(9) 0.9215(3) 0.0482(10) Uani 1 1 d . . .
H3 H 0.4537 0.8575 0.9214 0.058 Uiso 1 1 calc R . .
C4 C 0.3103(3) 1.0179(10) 0.8513(3) 0.0475(10) Uani 1 1 d . . .
H4 H 0.3279 1.1346 0.8069 0.057 Uiso 1 1 calc R . .
C5 C 0.2112(2) 1.0139(10) 0.8466(2) 0.0400(9) Uani 1 1 d . . .
H5 H 0.1608 1.1273 0.8013 0.048 Uiso 1 1 calc R . .
C6 C 0.1903(2) 0.8286(7) 0.9141(2) 0.0294(7) Uani 1 1 d . . .
C7 C -0.0018(2) 0.8548(8) 0.8775(3) 0.0330(8) Uani 1 1 d . . .
H7A H -0.0012 1.0622 0.8556 0.040 Uiso 1 1 calc R . .
H7B H -0.0407 0.8511 0.9206 0.040 Uiso 1 1 calc R . .
C8 C -0.0549(2) 0.6512(8) 0.7897(2) 0.0308(7) Uani 1 1 d . . .
N1 N 0.2197(2) 0.5069(7) 1.0379(2) 0.0370(7) Uani 1 1 d . . .
N2 N 0.1214(2) 0.5638(7) 1.0048(2) 0.0364(7) Uani 1 1 d . . .
N3 N 0.1027(2) 0.7589(6) 0.9306(2) 0.0317(7) Uani 1 1 d . . .
O1 O -0.15100(17) 0.6906(6) 0.75540(19) 0.0435(7) Uani 1 1 d . . .
O2 O -0.00605(18) 0.4752(6) 0.75944(18) 0.0499(7) Uani 1 1 d . . .

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 0.0406(2) 0.0545(3) 0.0357(2) -0.01297(12) 0.00349(16) -0.00967(12)
C1 0.0298(17) 0.036(2) 0.0273(18) -0.0054(15) 0.0029(15) 0.0003(14)
C2 0.0264(17) 0.048(2) 0.047(2) -0.0012(18) 0.0071(17) 0.0028(15)
C3 0.0319(18) 0.054(3) 0.058(3) -0.011(2) 0.0143(19) -0.0060(17)
C4 0.048(2) 0.048(3) 0.048(2) 0.0009(19) 0.0185(19) -0.0098(19)
C5 0.043(2) 0.038(2) 0.035(2) -0.0003(15) 0.0085(17) 0.0002(16)
C6 0.0289(16) 0.0298(19) 0.0263(18) -0.0050(13) 0.0055(14) -0.0033(13)
C7 0.0249(15) 0.034(2) 0.0314(18) -0.0039(15) -0.0016(14) 0.0036(14)
C8 0.0351(18) 0.0297(19) 0.0224(17) 0.0063(14) 0.0036(15) -0.0006(15)
N1 0.0311(14) 0.0417(18) 0.0316(15) 0.0020(13) 0.0024(12) 0.0018(13)
N2 0.0328(14) 0.0399(19) 0.0309(16) 0.0036(14) 0.0038(13) 0.0000(13)
N3 0.0264(14) 0.0351(17) 0.0264(16) 0.0011(12) 0.0001(13) -0.0008(11)
O1 0.0238(12) 0.0622(18) 0.0357(15) -0.0084(12) -0.0008(11) -0.0026(11)
O2 0.0481(14) 0.0502(18) 0.0426(15) -0.0126(13) 0.0049(13) 0.0112(13)

_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 2.172(3) 4_565 ?
Ag1 O1 2.218(3) . ?
C1 N1 1.372(4) . ?
C1 C6 1.393(5) . ?
C1 C2 1.395(5) . ?
C2 C3 1.355(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.415(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.363(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.395(5) . ?
C5 H5 0.9300 . ?
C6 N3 1.364(4) . ?
C7 N3 1.460(4) . ?
C7 C8 1.537(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 O2 1.216(4) . ?
C8 O1 1.272(4) . ?
N1 N2 1.312(4) . ?
N1 Ag1 2.172(3) 4_666 ?
N2 N3 1.344(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 O1 165.77(11) 4_565 . ?
N1 C1 C6 107.9(3) . . ?
N1 C1 C2 131.6(3) . . ?
C6 C1 C2 120.5(3) . . ?
C3 C2 C1 117.1(4) . . ?
C3 C2 H2 121.5 . . ?
C1 C2 H2 121.5 . . ?
C2 C3 C4 121.9(3) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C5 C4 C3 122.1(4) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 115.7(3) . . ?
C4 C5 H5 122.2 . . ?
C6 C5 H5 122.2 . . ?
N3 C6 C5 133.2(3) . . ?
N3 C6 C1 104.2(3) . . ?
C5 C6 C1 122.7(3) . . ?
N3 C7 C8 112.5(3) . . ?
N3 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
N3 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
O2 C8 O1 126.2(3) . . ?
O2 C8 C7 120.9(3) . . ?
O1 C8 C7 112.9(3) . . ?
N2 N1 C1 109.1(3) . . ?
N2 N1 Ag1 120.7(2) . 4_666 ?
C1 N1 Ag1 130.1(2) . 4_666 ?
N1 N2 N3 107.9(3) . . ?
N2 N3 C6 111.0(3) . . ?
N2 N3 C7 119.8(3) . . ?
C6 N3 C7 129.1(3) . . ?
C8 O1 Ag1 106.4(2) . . ?

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 C1 C2 C3 177.0(4) . . . . ?
C6 C1 C2 C3 -1.3(6) . . . . ?
C1 C2 C3 C4 2.2(6) . . . . ?
C2 C3 C4 C5 -0.9(7) . . . . ?
C3 C4 C5 C6 -1.3(6) . . . . ?
C4 C5 C6 N3 -178.0(4) . . . . ?
C4 C5 C6 C1 2.2(5) . . . . ?
N1 C1 C6 N3 0.6(4) . . . . ?
C2 C1 C6 N3 179.2(3) . . . . ?
N1 C1 C6 C5 -179.6(3) . . . . ?
C2 C1 C6 C5 -0.9(5) . . . . ?
N3 C7 C8 O2 -14.1(5) . . . . ?
N3 C7 C8 O1 165.9(3) . . . . ?
C6 C1 N1 N2 -0.2(4) . . . . ?
C2 C1 N1 N2 -178.7(4) . . . . ?
C6 C1 N1 Ag1 -180.0(2) . . . 4_666 ?
C2 C1 N1 Ag1 1.6(6) . . . 4_666 ?
C1 N1 N2 N3 -0.3(4) . . . . ?
Ag1 N1 N2 N3 179.5(2) 4_666 . . . ?
N1 N2 N3 C6 0.7(4) . . . . ?
N1 N2 N3 C7 177.9(3) . . . . ?
C5 C6 N3 N2 179.4(4) . . . . ?
C1 C6 N3 N2 -0.8(4) . . . . ?
C5 C6 N3 C7 2.5(6) . . . . ?
C1 C6 N3 C7 -177.7(3) . . . . ?
C8 C7 N3 N2 -91.6(4) . . . . ?
C8 C7 N3 C6 85.0(4) . . . . ?
O2 C8 O1 Ag1 15.5(4) . . . . ?
C7 C8 O1 Ag1 -164.6(2) . . . . ?
N1 Ag1 O1 C8 -103.3(4) 4_565 . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.095

#===END


