# Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2010

data_global

_journal_coden_Cambridge         1350

loop_
_publ_author_name
'Kuang-Lieh Lu'
'Shu-Chun Hsu'
'Long-Li Lai'
'Chin-Fen Lee'
'Chung-Chou Lee'
'Jing-Yun Wu'

_publ_contact_author_name        'Kuang-Lieh Lu'
_publ_contact_author_email       LU@CHEM.SINICA.EDU.TW

_publ_section_title              
;
Flexible "piperazine-pyrazine" building blocks:
conformational isomerism of "equatorial-axial" sites toward the
constructions of silver(I) coordination chains
;

# Attachment 'SI_cpd_1.cif'

data_5608
_database_code_depnum_ccdc_archive 'CCDC 763471'
#TrackingRef 'SI_cpd_1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H14 Ag F6 N6 P'
_chemical_formula_weight         495.13

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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   15.8618(4)
_cell_length_b                   6.4886(2)
_cell_length_c                   16.1829(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.0290(10)
_cell_angle_gamma                90.00
_cell_volume                     1574.54(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    3702
_cell_measurement_theta_min      2.037
_cell_measurement_theta_max      25.35

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.089
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             976
_exptl_absorpt_coefficient_mu    1.459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6807
_exptl_absorpt_correction_T_max  0.7517
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      200(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  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6127
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.66
_diffrn_reflns_theta_max         25.34
_reflns_number_total             1434
_reflns_number_gt                1266
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0342P)^2^+3.3573P] 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     SHELXL
_refine_ls_extinction_coef       0.0040(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         1434
_refine_ls_number_parameters     123
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0286
_refine_ls_wR_factor_ref         0.0721
_refine_ls_wR_factor_gt          0.0691
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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 0.2500 1.2500 0.0000 0.04100(18) Uani 1 2 d S . .
N1 N 0.22429(15) 0.9840(4) 0.06558(15) 0.0307(5) Uani 1 1 d . . .
N2 N 0.19907(16) 0.6172(4) 0.14199(15) 0.0373(6) Uani 1 1 d . . .
N3 N 0.09336(14) 0.5102(4) 0.01345(14) 0.0280(5) Uani 1 1 d . . .
C1 C 0.16270(18) 0.8488(4) 0.02143(18) 0.0281(6) Uani 1 1 d . . .
H1 H 0.1271 0.8794 -0.0354 0.034 Uiso 1 1 calc R . .
C2 C 0.15062(17) 0.6601(4) 0.05955(16) 0.0253(6) Uani 1 1 d . . .
C3 C 0.2595(2) 0.7561(5) 0.1842(2) 0.0462(9) Uani 1 1 d . . .
H3 H 0.2942 0.7279 0.2416 0.055 Uiso 1 1 calc R . .
C4 C 0.2735(2) 0.9382(5) 0.14801(19) 0.0403(7) Uani 1 1 d . . .
H4 H 0.3169 1.0296 0.1804 0.048 Uiso 1 1 calc R . .
C5 C 0.02780(18) 0.5566(5) -0.07180(16) 0.0316(6) Uani 1 1 d . . .
H5A H 0.0147 0.4324 -0.1070 0.038 Uiso 1 1 calc R . .
H5B H 0.0524 0.6574 -0.1019 0.038 Uiso 1 1 calc R . .
C6 C 0.05762(18) 0.3596(4) 0.06149(19) 0.0327(6) Uani 1 1 d . . .
H6A H 0.1011 0.3342 0.1186 0.039 Uiso 1 1 calc R . .
H6B H 0.0456 0.2302 0.0298 0.039 Uiso 1 1 calc R . .
P1 P 0.0000 0.93188(17) 0.2500 0.0367(3) Uani 1 2 d S . .
F1 F 0.09234(18) 0.9290(5) 0.32596(16) 0.0925(9) Uani 1 1 d . . .
F2 F 0.0462(2) 0.9331(4) 0.17705(15) 0.0817(8) Uani 1 1 d . . .
F3 F 0.0000 0.6883(5) 0.2500 0.0748(11) Uani 1 2 d S . .
F4 F 0.0000 1.1741(5) 0.2500 0.0966(14) Uani 1 2 d S . .

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 0.0471(3) 0.0232(2) 0.0609(3) -0.00168(14) 0.02880(19) -0.00908(13)
N1 0.0292(12) 0.0229(12) 0.0437(13) -0.0048(10) 0.0170(11) -0.0038(10)
N2 0.0323(13) 0.0391(15) 0.0340(13) 0.0048(11) 0.0017(11) -0.0102(11)
N3 0.0272(11) 0.0251(12) 0.0319(11) 0.0018(9) 0.0098(10) -0.0050(9)
C1 0.0290(14) 0.0242(14) 0.0328(14) 0.0012(11) 0.0123(12) 0.0003(12)
C2 0.0228(13) 0.0235(14) 0.0312(13) -0.0002(11) 0.0110(11) 0.0013(11)
C3 0.0426(19) 0.056(2) 0.0317(15) 0.0027(14) 0.0009(14) -0.0149(15)
C4 0.0339(16) 0.0432(19) 0.0425(16) -0.0104(14) 0.0107(14) -0.0149(14)
C5 0.0379(16) 0.0346(16) 0.0222(13) -0.0021(11) 0.0099(12) -0.0112(12)
C6 0.0293(15) 0.0261(15) 0.0361(14) 0.0099(12) 0.0015(12) -0.0069(11)
P1 0.0559(7) 0.0288(6) 0.0251(5) 0.000 0.0128(5) 0.000
F1 0.0766(17) 0.109(2) 0.0682(15) -0.0082(15) -0.0090(13) -0.0050(16)
F2 0.131(2) 0.0698(16) 0.0731(15) -0.0053(12) 0.0726(16) -0.0106(15)
F3 0.154(3) 0.0334(15) 0.0375(15) 0.000 0.0316(18) 0.000
F4 0.213(5) 0.0263(16) 0.0574(19) 0.000 0.053(2) 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 N1 2.134(2) . ?
Ag1 N1 2.134(2) 7_575 ?
N1 C1 1.334(3) . ?
N1 C4 1.341(4) . ?
N2 C3 1.331(4) . ?
N2 C2 1.334(3) . ?
N3 C2 1.373(3) . ?
N3 C5 1.463(3) . ?
N3 C6 1.473(3) . ?
C1 C2 1.412(4) . ?
C1 H1 0.9300 . ?
C3 C4 1.369(4) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 C6 1.519(4) 5_565 ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C5 1.519(4) 5_565 ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
P1 F4 1.571(3) . ?
P1 F1 1.576(2) . ?
P1 F1 1.576(2) 2 ?
P1 F2 1.580(2) 2 ?
P1 F2 1.580(2) . ?
P1 F3 1.581(3) . ?

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 180.00(11) . 7_575 ?
C1 N1 C4 118.3(2) . . ?
C1 N1 Ag1 119.40(18) . . ?
C4 N1 Ag1 122.03(19) . . ?
C3 N2 C2 117.1(3) . . ?
C2 N3 C5 120.5(2) . . ?
C2 N3 C6 118.9(2) . . ?
C5 N3 C6 110.9(2) . . ?
N1 C1 C2 121.1(2) . . ?
N1 C1 H1 119.5 . . ?
C2 C1 H1 119.5 . . ?
N2 C2 N3 117.3(2) . . ?
N2 C2 C1 120.1(2) . . ?
N3 C2 C1 122.5(2) . . ?
N2 C3 C4 123.7(3) . . ?
N2 C3 H3 118.2 . . ?
C4 C3 H3 118.2 . . ?
N1 C4 C3 119.6(3) . . ?
N1 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N3 C5 C6 110.8(2) . 5_565 ?
N3 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 5_565 . ?
N3 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 5_565 . ?
H5A C5 H5B 108.1 . . ?
N3 C6 C5 109.3(2) . 5_565 ?
N3 C6 H6A 109.8 . . ?
C5 C6 H6A 109.8 5_565 . ?
N3 C6 H6B 109.8 . . ?
C5 C6 H6B 109.8 5_565 . ?
H6A C6 H6B 108.3 . . ?
F4 P1 F1 90.67(12) . . ?
F4 P1 F1 90.67(12) . 2 ?
F1 P1 F1 178.7(2) . 2 ?
F4 P1 F2 89.71(10) . 2 ?
F1 P1 F2 87.53(16) . 2 ?
F1 P1 F2 92.48(16) 2 2 ?
F4 P1 F2 89.71(10) . . ?
F1 P1 F2 92.48(16) . . ?
F1 P1 F2 87.53(16) 2 . ?
F2 P1 F2 179.4(2) 2 . ?
F4 P1 F3 180.000(2) . . ?
F1 P1 F3 89.33(12) . . ?
F1 P1 F3 89.33(12) 2 . ?
F2 P1 F3 90.29(10) 2 . ?
F2 P1 F3 90.29(10) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.34
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.092

# Attachment 'SI_cpd_2.cif'

data_5525
_database_code_depnum_ccdc_archive 'CCDC 763472'
#TrackingRef 'SI_cpd_2.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H14 Ag F6 N6 Sb'
_chemical_formula_sum            'C12 H14 Ag F6 N6 Sb'
_chemical_formula_weight         585.91

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'
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'
Sb Sb -0.5866 1.5461 '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           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

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

_cell_length_a                   15.7412(6)
_cell_length_b                   6.6018(2)
_cell_length_c                   16.5704(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.108(2)
_cell_angle_gamma                90.00
_cell_volume                     1627.12(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    2654
_cell_measurement_theta_min      2.037
_cell_measurement_theta_max      25.35

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_absorpt_coefficient_mu    2.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4052
_exptl_absorpt_correction_T_max  0.4976
_exptl_absorpt_process_details   
;
?
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      200(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  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3739
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.60
_diffrn_reflns_theta_max         25.37
_reflns_number_total             1484
_reflns_number_gt                1368
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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^)+(0.0438P)^2^+4.5501P] 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         1484
_refine_ls_number_parameters     121
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0792
_refine_ls_wR_factor_gt          0.0756
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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
Sb1 Sb 0.0000 0.05936(5) 0.2500 0.02727(15) Uani 1 2 d S . .
Ag1 Ag 0.2500 -0.2500 0.0000 0.03694(17) Uani 1 2 d S . .
F1 F 0.1156(2) 0.0648(7) 0.3286(2) 0.0858(13) Uani 1 1 d . . .
F2 F -0.0430(3) 0.0545(5) 0.3420(2) 0.0688(10) Uani 1 1 d . . .
F3 F 0.0000 0.3394(6) 0.2500 0.0755(16) Uani 1 2 d S . .
F4 F 0.0000 -0.2201(6) 0.2500 0.0833(19) Uani 1 2 d S . .
N1 N 0.2237(2) 0.0104(5) 0.0648(2) 0.0298(7) Uani 1 1 d . . .
N2 N 0.1940(2) 0.3571(6) 0.1465(2) 0.0339(8) Uani 1 1 d . . .
N3 N 0.0950(2) 0.4818(5) 0.0197(2) 0.0267(7) Uani 1 1 d . . .
C1 C 0.2685(3) 0.0436(7) 0.1477(3) 0.0380(11) Uani 1 1 d . . .
H1 H 0.3120 -0.0545 0.1788 0.046 Uiso 1 1 d R . .
C2 C 0.2520(3) 0.2132(8) 0.1866(3) 0.0439(12) Uani 1 1 d . . .
H2 H 0.2844 0.2285 0.2464 0.053 Uiso 1 1 d R . .
C3 C 0.1500(2) 0.3288(6) 0.0630(2) 0.0229(8) Uani 1 1 d . . .
C4 C 0.1645(3) 0.1500(6) 0.0223(2) 0.0270(8) Uani 1 1 d . . .
H4 H 0.1302 0.1290 -0.0367 0.032 Uiso 1 1 d R . .
C5 C 0.0341(3) 0.4521(6) -0.0672(2) 0.0277(9) Uani 1 1 d . . .
H5A H 0.0254 0.5795 -0.0967 0.033 Uiso 1 1 d R . .
H5B H 0.0594 0.3563 -0.0965 0.033 Uiso 1 1 d R . .
C6 C 0.0572(3) 0.6232(7) 0.0670(3) 0.0315(9) Uani 1 1 d . . .
H6A H 0.0966 0.6369 0.1249 0.038 Uiso 1 1 d R . .
H6B H 0.0492 0.7529 0.0394 0.038 Uiso 1 1 d R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sb1 0.0412(3) 0.0217(2) 0.0198(2) 0.000 0.01128(16) 0.000
Ag1 0.0421(3) 0.0238(3) 0.0509(3) 0.00123(19) 0.0234(2) 0.00954(19)
F1 0.054(2) 0.124(4) 0.061(2) 0.002(2) -0.0068(17) 0.006(2)
F2 0.108(3) 0.067(2) 0.0530(19) 0.0002(15) 0.056(2) -0.0012(19)
F3 0.168(5) 0.024(2) 0.037(2) 0.000 0.037(3) 0.000
F4 0.188(6) 0.021(2) 0.049(3) 0.000 0.049(3) 0.000
N1 0.0278(18) 0.0273(18) 0.0388(19) 0.0023(15) 0.0168(15) 0.0039(15)
N2 0.0310(18) 0.038(2) 0.0283(17) -0.0037(16) 0.0042(14) 0.0090(17)
N3 0.0239(16) 0.0271(18) 0.0274(17) -0.0027(13) 0.0062(13) 0.0064(14)
C1 0.032(2) 0.043(3) 0.037(2) 0.0093(19) 0.0095(19) 0.014(2)
C2 0.038(3) 0.053(3) 0.032(2) -0.001(2) 0.0007(19) 0.016(2)
C3 0.0202(18) 0.024(2) 0.0268(18) -0.0009(15) 0.0105(14) 0.0016(15)
C4 0.031(2) 0.026(2) 0.0258(18) 0.0029(16) 0.0126(15) 0.0016(17)
C5 0.037(2) 0.030(2) 0.0179(18) 0.0051(15) 0.0115(16) 0.0122(17)
C6 0.028(2) 0.030(2) 0.030(2) -0.0114(18) 0.0011(15) 0.0102(18)

_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
Sb1 F4 1.845(4) . ?
Sb1 F3 1.849(4) . ?
Sb1 F1 1.859(3) 2 ?
Sb1 F1 1.859(3) . ?
Sb1 F2 1.860(3) 2 ?
Sb1 F2 1.860(3) . ?
Ag1 N1 2.137(3) 7_545 ?
Ag1 N1 2.137(3) . ?
N1 C4 1.337(5) . ?
N1 C1 1.341(5) . ?
N2 C2 1.334(6) . ?
N2 C3 1.342(5) . ?
N3 C3 1.370(5) . ?
N3 C5 1.458(5) . ?
N3 C6 1.465(5) . ?
C1 C2 1.359(7) . ?
C1 H1 0.9607 . ?
C2 H2 0.9599 . ?
C3 C4 1.414(5) . ?
C4 H4 0.9597 . ?
C5 C6 1.521(6) 5_565 ?
C5 H5A 0.9598 . ?
C5 H5B 0.9596 . ?
C6 C5 1.521(6) 5_565 ?
C6 H6A 0.9611 . ?
C6 H6B 0.9594 . ?

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
F4 Sb1 F3 180.000(1) . . ?
F4 Sb1 F1 91.12(14) . 2 ?
F3 Sb1 F1 88.88(14) . 2 ?
F4 Sb1 F1 91.12(14) . . ?
F3 Sb1 F1 88.88(14) . . ?
F1 Sb1 F1 177.8(3) 2 . ?
F4 Sb1 F2 89.01(11) . 2 ?
F3 Sb1 F2 90.99(11) . 2 ?
F1 Sb1 F2 87.80(19) 2 2 ?
F1 Sb1 F2 92.24(19) . 2 ?
F4 Sb1 F2 89.01(11) . . ?
F3 Sb1 F2 90.99(11) . . ?
F1 Sb1 F2 92.24(19) 2 . ?
F1 Sb1 F2 87.80(19) . . ?
F2 Sb1 F2 178.0(2) 2 . ?
N1 Ag1 N1 180.00(19) 7_545 . ?
C4 N1 C1 118.0(4) . . ?
C4 N1 Ag1 120.4(3) . . ?
C1 N1 Ag1 121.5(3) . . ?
C2 N2 C3 116.9(4) . . ?
C3 N3 C5 121.1(3) . . ?
C3 N3 C6 119.1(3) . . ?
C5 N3 C6 111.3(3) . . ?
N1 C1 C2 120.2(4) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 121.0 . . ?
N2 C2 C1 123.8(4) . . ?
N2 C2 H2 119.0 . . ?
C1 C2 H2 117.2 . . ?
N2 C3 N3 117.5(3) . . ?
N2 C3 C4 119.9(3) . . ?
N3 C3 C4 122.6(3) . . ?
N1 C4 C3 121.2(4) . . ?
N1 C4 H4 120.0 . . ?
C3 C4 H4 118.8 . . ?
N3 C5 C6 111.0(3) . 5_565 ?
N3 C5 H5A 108.8 . . ?
C6 C5 H5A 108.1 5_565 . ?
N3 C5 H5B 109.9 . . ?
C6 C5 H5B 109.5 5_565 . ?
H5A C5 H5B 109.5 . . ?
N3 C6 C5 110.0(3) . 5_565 ?
N3 C6 H6A 110.6 . . ?
C5 C6 H6A 109.3 5_565 . ?
N3 C6 H6B 109.1 . . ?
C5 C6 H6B 108.4 5_565 . ?
H6A C6 H6B 109.4 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.37
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.615
_refine_diff_density_min         -1.777
_refine_diff_density_rms         0.198

# Attachment 'SI_cpd_3.cif'

data_5524
_database_code_depnum_ccdc_archive 'CCDC 763473'
#TrackingRef 'SI_cpd_3.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H14 Ag Cl N6 O4'
_chemical_formula_weight         449.61

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'
Cl Cl 0.1484 0.1585 '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           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

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

_cell_length_a                   28.6770(5)
_cell_length_b                   13.7370(4)
_cell_length_c                   18.4240(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 123.9100(10)
_cell_angle_gamma                90.00
_cell_volume                     6023.4(2)
_cell_formula_units_Z            16
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    12909
_cell_measurement_theta_min      2.037
_cell_measurement_theta_max      25.35

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.983
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3584
_exptl_absorpt_coefficient_mu    1.549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7542
_exptl_absorpt_correction_T_max  0.8361
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      200(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  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24757
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_av_sigmaI/netI    0.0794
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         25.36
_reflns_number_total             5516
_reflns_number_gt                3414
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0764P)^2^+6.0731P] 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         5516
_refine_ls_number_parameters     449
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1541
_refine_ls_wR_factor_gt          0.1153
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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 0.24938(2) 0.99902(4) 0.52738(4) 0.0395(2) Uani 1 1 d . . .
Ag2 Ag -0.00558(2) 0.25226(4) -0.02429(4) 0.0420(2) Uani 1 1 d . . .
Cl1 Cl 0.25553(8) 0.41370(14) 0.26098(13) 0.0363(5) Uani 1 1 d . . .
Cl2 Cl 0.0000 0.82567(18) 0.2500 0.0367(6) Uani 1 2 d S . .
Cl3 Cl 0.0000 0.34006(19) 0.2500 0.0449(7) Uani 1 2 d S . .
O1 O 0.2684(3) 0.4399(5) 0.2001(5) 0.082(2) Uani 1 1 d . . .
O2 O 0.2811(3) 0.3237(5) 0.2997(5) 0.090(2) Uani 1 1 d . . .
O3 O 0.1963(3) 0.3958(5) 0.2148(4) 0.0708(18) Uani 1 1 d . . .
O4 O 0.2683(3) 0.4862(5) 0.3231(5) 0.080(2) Uani 1 1 d . . .
O5 O 0.0487(3) 0.8828(6) 0.2884(5) 0.101(3) Uani 1 1 d . . .
O6 O -0.0029(3) 0.7662(5) 0.1850(5) 0.087(2) Uani 1 1 d . . .
O9 O -0.007(2) 0.3067(16) 0.318(2) 0.083(12) Uani 0.46(5) 1 d P . 1
O7 O 0.0000 0.4426(5) 0.2500 0.060(2) Uani 1 2 d S . 1
O8 O 0.0612(5) 0.3246(9) 0.2898(10) 0.065(4) Uani 0.50 1 d P . 1
O9A O 0.0273(14) 0.2866(13) 0.3194(16) 0.105(16) Uani 0.54(5) 1 d P . 2
N1 N 0.2061(2) 0.8629(4) 0.4986(4) 0.0269(13) Uani 1 1 d . . .
N2 N 0.1603(2) 0.6791(4) 0.4679(4) 0.0297(14) Uani 1 1 d . . .
N3 N 0.1489(2) 0.6722(4) 0.3336(3) 0.0265(13) Uani 1 1 d . . .
N4 N 0.1051(2) 0.5707(4) 0.1736(3) 0.0263(13) Uani 1 1 d . . .
N5 N 0.0935(2) 0.5637(4) 0.0388(4) 0.0295(14) Uani 1 1 d . . .
N6 N 0.0397(2) 0.3855(4) 0.0044(4) 0.0295(13) Uani 1 1 d . . .
N7 N -0.0495(2) 0.1193(4) -0.0421(4) 0.0326(14) Uani 1 1 d . . .
N8 N -0.0908(2) -0.0651(4) -0.0492(4) 0.0363(15) Uani 1 1 d . . .
N9 N -0.0782(2) -0.1119(4) -0.1580(3) 0.0271(13) Uani 1 1 d . . .
N10 N -0.1676(2) -0.1414(4) -0.3356(3) 0.0290(13) Uani 1 1 d . . .
N11 N -0.1562(2) -0.1920(4) -0.4449(4) 0.0329(14) Uani 1 1 d . . .
N12 N -0.2054(2) -0.3702(4) -0.4562(4) 0.0318(14) Uani 1 1 d . . .
C1 C 0.1999(3) 0.8192(5) 0.5584(4) 0.0317(17) Uani 1 1 d . . .
H1 H 0.2107 0.8536 0.6109 0.038 Uiso 1 1 d R . .
C2 C 0.1780(3) 0.7279(5) 0.5418(4) 0.0339(18) Uani 1 1 d . . .
H2 H 0.1755 0.6982 0.5867 0.041 Uiso 1 1 d R . .
C3 C 0.1652(3) 0.7234(5) 0.4084(4) 0.0227(15) Uani 1 1 d . . .
C4 C 0.1892(3) 0.8162(5) 0.4252(4) 0.0277(16) Uani 1 1 d . . .
H4 H 0.1925 0.8475 0.3817 0.033 Uiso 1 1 d R . .
C5 C 0.1425(3) 0.7233(5) 0.2591(4) 0.0283(16) Uani 1 1 d . . .
H5A H 0.1070 0.7565 0.2279 0.034 Uiso 1 1 d R . .
H5B H 0.1723 0.7699 0.2803 0.034 Uiso 1 1 d R . .
C6 C 0.1453(3) 0.6501(5) 0.1988(4) 0.0277(16) Uani 1 1 d . . .
H6A H 0.1826 0.6240 0.2280 0.033 Uiso 1 1 d R . .
H6B H 0.1363 0.6837 0.1469 0.033 Uiso 1 1 d R . .
C7 C 0.1128(3) 0.5210(5) 0.2491(4) 0.0290(16) Uani 1 1 d . . .
H7A H 0.0837 0.4733 0.2292 0.035 Uiso 1 1 d R . .
H7B H 0.1488 0.4893 0.2810 0.035 Uiso 1 1 d R . .
C8 C 0.1098(3) 0.5910(5) 0.3097(4) 0.0266(15) Uani 1 1 d . . .
H8A H 0.1184 0.5575 0.3615 0.032 Uiso 1 1 d R . .
H8B H 0.0725 0.6173 0.2799 0.032 Uiso 1 1 d R . .
C9 C 0.0867(3) 0.5206(5) 0.0985(4) 0.0249(15) Uani 1 1 d . . .
C10 C 0.0587(3) 0.4307(5) 0.0796(4) 0.0252(15) Uani 1 1 d . . .
H10 H 0.0535 0.4024 0.1223 0.030 Uiso 1 1 d R . .
C11 C 0.0471(3) 0.4286(5) -0.0540(5) 0.0353(18) Uani 1 1 d . . .
H11 H 0.0340 0.3968 -0.1086 0.042 Uiso 1 1 d R . .
C12 C 0.0732(3) 0.5165(5) -0.0360(5) 0.0347(18) Uani 1 1 d . . .
H12 H 0.0763 0.5440 -0.0810 0.042 Uiso 1 1 d R . .
C13 C -0.0640(3) 0.0947(6) 0.0135(5) 0.0392(19) Uani 1 1 d . . .
H13 H -0.0600 0.1416 0.0552 0.047 Uiso 1 1 d R . .
C14 C -0.0852(3) 0.0032(6) 0.0075(5) 0.0413(19) Uani 1 1 d . . .
H14 H -0.0962 -0.0116 0.0469 0.050 Uiso 1 1 d R . .
C15 C -0.0757(3) -0.0390(5) -0.1042(4) 0.0255(15) Uani 1 1 d . . .
C16 C -0.0554(3) 0.0544(5) -0.1000(5) 0.0305(16) Uani 1 1 d . . .
H16 H -0.0460 0.0728 -0.1407 0.037 Uiso 1 1 d R . .
C17 C -0.0707(3) -0.0885(5) -0.2292(4) 0.0294(16) Uani 1 1 d . . .
H17A H -0.0454 -0.0343 -0.2114 0.035 Uiso 1 1 d R . .
H17B H -0.0549 -0.1440 -0.2396 0.035 Uiso 1 1 d R . .
C18 C -0.1274(3) -0.0623(4) -0.3120(4) 0.0301(17) Uani 1 1 d . . .
H18A H -0.1232 -0.0521 -0.3596 0.036 Uiso 1 1 d R . .
H18B H -0.1412 -0.0038 -0.3018 0.036 Uiso 1 1 d R . .
C19 C -0.1745(3) -0.1630(5) -0.2642(4) 0.0297(16) Uani 1 1 d . . .
H19A H -0.1888 -0.1060 -0.2526 0.036 Uiso 1 1 d R . .
H19B H -0.2008 -0.2155 -0.2814 0.036 Uiso 1 1 d R . .
C20 C -0.1179(3) -0.1918(5) -0.1826(4) 0.0311(16) Uani 1 1 d . . .
H20A H -0.1039 -0.2499 -0.1931 0.037 Uiso 1 1 d R . .
H20B H -0.1222 -0.2026 -0.1352 0.037 Uiso 1 1 d R . .
C21 C -0.1724(3) -0.2123(5) -0.3910(4) 0.0246(15) Uani 1 1 d . . .
C22 C -0.1969(3) -0.3034(5) -0.3966(4) 0.0286(16) Uani 1 1 d . . .
H22 H -0.2081 -0.3174 -0.3573 0.034 Uiso 1 1 d R . .
C23 C -0.1884(3) -0.3500(5) -0.5095(5) 0.0355(18) Uani 1 1 d . . .
H23 H -0.1935 -0.3974 -0.5517 0.043 Uiso 1 1 d R . .
C24 C -0.1637(3) -0.2611(6) -0.5015(5) 0.0388(19) Uani 1 1 d . . .
H24 H -0.1524 -0.2499 -0.5409 0.047 Uiso 1 1 d R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.0407(4) 0.0270(3) 0.0404(4) -0.0111(3) 0.0162(3) -0.0088(3)
Ag2 0.0415(4) 0.0258(3) 0.0420(4) -0.0109(3) 0.0130(3) -0.0078(3)
Cl1 0.0442(12) 0.0294(11) 0.0432(11) -0.0063(8) 0.0293(10) -0.0023(8)
Cl2 0.0453(16) 0.0262(13) 0.0452(16) 0.000 0.0293(14) 0.000
Cl3 0.0510(18) 0.0290(15) 0.068(2) 0.000 0.0413(18) 0.000
O1 0.133(6) 0.063(4) 0.100(5) -0.013(4) 0.096(6) -0.032(4)
O2 0.116(6) 0.069(5) 0.118(6) 0.024(4) 0.085(6) 0.034(5)
O3 0.062(4) 0.091(5) 0.061(4) -0.016(4) 0.034(4) -0.002(4)
O4 0.094(5) 0.076(5) 0.079(5) -0.049(4) 0.055(4) -0.026(4)
O5 0.113(6) 0.106(6) 0.069(5) -0.018(4) 0.042(5) -0.078(5)
O6 0.091(5) 0.082(5) 0.087(5) -0.032(4) 0.050(5) 0.016(4)
O9 0.15(3) 0.045(11) 0.121(19) -0.003(10) 0.12(2) -0.017(13)
O7 0.071(6) 0.036(5) 0.067(6) 0.000 0.036(5) 0.000
O8 0.038(7) 0.043(7) 0.112(12) 0.010(7) 0.040(8) 0.009(6)
O9A 0.09(2) 0.064(10) 0.064(14) 0.031(8) -0.015(11) 0.007(11)
N1 0.026(3) 0.027(3) 0.026(3) -0.008(3) 0.013(3) -0.003(3)
N2 0.038(4) 0.027(3) 0.026(3) -0.004(3) 0.019(3) -0.006(3)
N3 0.033(3) 0.026(3) 0.026(3) -0.008(3) 0.019(3) -0.011(3)
N4 0.035(3) 0.024(3) 0.024(3) -0.003(2) 0.019(3) -0.007(3)
N5 0.029(3) 0.036(4) 0.022(3) -0.007(3) 0.013(3) -0.003(3)
N6 0.024(3) 0.028(3) 0.029(3) -0.007(3) 0.010(3) 0.000(3)
N7 0.033(4) 0.029(3) 0.028(3) -0.005(3) 0.012(3) -0.001(3)
N8 0.036(4) 0.039(4) 0.036(4) -0.006(3) 0.022(3) -0.005(3)
N9 0.032(3) 0.024(3) 0.023(3) -0.002(2) 0.014(3) -0.002(3)
N10 0.036(4) 0.022(3) 0.028(3) -0.002(3) 0.017(3) -0.007(3)
N11 0.037(4) 0.036(4) 0.033(4) -0.008(3) 0.024(3) -0.005(3)
N12 0.029(3) 0.031(3) 0.028(3) -0.006(3) 0.012(3) 0.002(3)
C1 0.032(4) 0.036(4) 0.025(4) -0.012(3) 0.014(4) -0.002(3)
C2 0.035(4) 0.046(5) 0.019(4) -0.004(3) 0.014(4) -0.003(4)
C3 0.023(4) 0.026(4) 0.022(4) 0.004(3) 0.014(3) 0.006(3)
C4 0.030(4) 0.032(4) 0.023(4) -0.001(3) 0.015(3) -0.003(3)
C5 0.040(4) 0.025(4) 0.025(4) 0.000(3) 0.022(4) -0.005(3)
C6 0.034(4) 0.028(4) 0.026(4) -0.004(3) 0.020(4) -0.011(3)
C7 0.036(4) 0.025(4) 0.028(4) -0.003(3) 0.020(4) -0.006(3)
C8 0.031(4) 0.026(4) 0.021(4) 0.002(3) 0.013(3) -0.005(3)
C9 0.025(4) 0.022(4) 0.025(4) 0.001(3) 0.012(3) 0.007(3)
C10 0.030(4) 0.024(4) 0.016(4) -0.004(3) 0.010(3) -0.001(3)
C11 0.028(4) 0.044(5) 0.033(4) -0.015(4) 0.016(4) -0.001(4)
C12 0.035(4) 0.039(5) 0.033(4) -0.012(4) 0.021(4) -0.006(4)
C13 0.033(4) 0.040(5) 0.040(5) -0.009(4) 0.018(4) -0.001(4)
C14 0.044(5) 0.049(5) 0.041(5) -0.003(4) 0.030(4) 0.004(4)
C15 0.023(4) 0.025(4) 0.022(4) -0.002(3) 0.009(3) -0.001(3)
C16 0.032(4) 0.031(4) 0.027(4) 0.004(3) 0.015(4) -0.002(3)
C17 0.033(4) 0.029(4) 0.031(4) -0.007(3) 0.021(4) -0.009(3)
C18 0.049(5) 0.017(4) 0.032(4) -0.003(3) 0.028(4) -0.005(3)
C19 0.039(4) 0.020(4) 0.039(4) -0.009(3) 0.028(4) -0.008(3)
C20 0.036(4) 0.028(4) 0.030(4) 0.001(3) 0.019(4) -0.002(3)
C21 0.020(4) 0.028(4) 0.017(4) -0.003(3) 0.005(3) 0.001(3)
C22 0.038(4) 0.023(4) 0.029(4) -0.003(3) 0.021(4) 0.002(3)
C23 0.038(4) 0.039(5) 0.030(4) -0.012(3) 0.019(4) -0.002(4)
C24 0.039(4) 0.049(5) 0.038(4) -0.012(4) 0.028(4) -0.009(4)

_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 N12 2.136(6) 3_566 ?
Ag1 N1 2.142(5) . ?
Ag2 N6 2.133(5) . ?
Ag2 N7 2.137(6) . ?
Cl1 O4 1.403(6) . ?
Cl1 O1 1.410(6) . ?
Cl1 O2 1.411(7) . ?
Cl1 O3 1.434(6) . ?
Cl2 O5 1.403(6) . ?
Cl2 O5 1.403(6) 2 ?
Cl2 O6 1.413(6) . ?
Cl2 O6 1.413(6) 2 ?
Cl3 O9A 1.292(16) 2 ?
Cl3 O9A 1.292(16) . ?
Cl3 O7 1.408(8) . ?
Cl3 O9 1.462(15) 2 ?
Cl3 O9 1.462(15) . ?
Cl3 O8 1.493(10) 2 ?
Cl3 O8 1.493(10) . ?
O9 O8 1.73(4) 2 ?
O8 O9 1.73(4) 2 ?
N1 C4 1.321(8) . ?
N1 C1 1.350(9) . ?
N2 C3 1.328(8) . ?
N2 C2 1.337(8) . ?
N3 C3 1.375(8) . ?
N3 C5 1.460(8) . ?
N3 C8 1.463(8) . ?
N4 C9 1.361(8) . ?
N4 C7 1.450(8) . ?
N4 C6 1.463(8) . ?
N5 C12 1.328(8) . ?
N5 C9 1.356(8) . ?
N6 C10 1.327(8) . ?
N6 C11 1.344(9) . ?
N7 C16 1.327(8) . ?
N7 C13 1.345(9) . ?
N8 C14 1.346(9) . ?
N8 C15 1.354(8) . ?
N9 C15 1.382(8) . ?
N9 C20 1.459(8) . ?
N9 C17 1.477(8) . ?
N10 C21 1.362(8) . ?
N10 C18 1.463(8) . ?
N10 C19 1.465(8) . ?
N11 C24 1.336(9) . ?
N11 C21 1.340(8) . ?
N12 C23 1.347(9) . ?
N12 C22 1.345(8) . ?
N12 Ag1 2.136(6) 3_434 ?
C1 C2 1.358(10) . ?
C1 H1 0.9599 . ?
C2 H2 0.9599 . ?
C3 C4 1.400(9) . ?
C4 H4 0.9599 . ?
C5 C6 1.533(8) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C7 C8 1.511(8) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9599 . ?
C9 C10 1.407(9) . ?
C10 H10 0.9601 . ?
C11 C12 1.360(10) . ?
C11 H11 0.9600 . ?
C12 H12 0.9601 . ?
C13 C14 1.375(10) . ?
C13 H13 0.9600 . ?
C14 H14 0.9601 . ?
C15 C16 1.392(9) . ?
C16 H16 0.9600 . ?
C17 C18 1.527(9) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9601 . ?
C18 H18A 0.9598 . ?
C18 H18B 0.9599 . ?
C19 C20 1.527(9) . ?
C19 H19A 0.9601 . ?
C19 H19B 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9599 . ?
C21 C22 1.410(9) . ?
C22 H22 0.9600 . ?
C23 C24 1.377(10) . ?
C23 H23 0.9600 . ?
C24 H24 0.9599 . ?

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
N12 Ag1 N1 172.7(2) 3_566 . ?
N6 Ag2 N7 175.1(2) . . ?
O4 Cl1 O1 113.7(4) . . ?
O4 Cl1 O2 112.6(5) . . ?
O1 Cl1 O2 109.4(4) . . ?
O4 Cl1 O3 106.9(4) . . ?
O1 Cl1 O3 108.8(4) . . ?
O2 Cl1 O3 105.0(4) . . ?
O5 Cl2 O5 111.9(8) . 2 ?
O5 Cl2 O6 108.8(4) . . ?
O5 Cl2 O6 109.0(4) 2 . ?
O5 Cl2 O6 109.0(4) . 2 ?
O5 Cl2 O6 108.8(4) 2 2 ?
O6 Cl2 O6 109.4(7) . 2 ?
O9A Cl3 O9A 111(2) 2 . ?
O9A Cl3 O7 124.6(10) 2 . ?
O9A Cl3 O7 124.6(10) . . ?
O9A Cl3 O9 43.0(11) 2 2 ?
O9A Cl3 O9 112.0(17) . 2 ?
O7 Cl3 O9 108.2(8) . 2 ?
O9A Cl3 O9 112.0(17) 2 . ?
O9A Cl3 O9 43.0(11) . . ?
O7 Cl3 O9 108.2(8) . . ?
O9 Cl3 O9 143.5(17) 2 . ?
O9A Cl3 O8 62(2) 2 2 ?
O9A Cl3 O8 107.6(19) . 2 ?
O7 Cl3 O8 98.2(5) . 2 ?
O9 Cl3 O8 103(2) 2 2 ?
O9 Cl3 O8 71.5(19) . 2 ?
O9A Cl3 O8 107.6(19) 2 . ?
O9A Cl3 O8 62(2) . . ?
O7 Cl3 O8 98.2(5) . . ?
O9 Cl3 O8 71.5(19) 2 . ?
O9 Cl3 O8 103(2) . . ?
O8 Cl3 O8 163.6(10) 2 . ?
Cl3 O9 O8 55.1(13) . 2 ?
Cl3 O8 O9 53.4(9) . 2 ?
C4 N1 C1 118.7(6) . . ?
C4 N1 Ag1 120.5(4) . . ?
C1 N1 Ag1 120.6(4) . . ?
C3 N2 C2 117.1(6) . . ?
C3 N3 C5 119.3(5) . . ?
C3 N3 C8 117.9(5) . . ?
C5 N3 C8 114.2(5) . . ?
C9 N4 C7 120.1(5) . . ?
C9 N4 C6 119.3(5) . . ?
C7 N4 C6 112.0(5) . . ?
C12 N5 C9 116.8(6) . . ?
C10 N6 C11 118.3(6) . . ?
C10 N6 Ag2 119.9(5) . . ?
C11 N6 Ag2 121.7(4) . . ?
C16 N7 C13 119.2(6) . . ?
C16 N7 Ag2 119.8(4) . . ?
C13 N7 Ag2 120.2(5) . . ?
C14 N8 C15 116.5(6) . . ?
C15 N9 C20 119.2(5) . . ?
C15 N9 C17 120.2(5) . . ?
C20 N9 C17 111.2(5) . . ?
C21 N10 C18 119.1(5) . . ?
C21 N10 C19 121.4(5) . . ?
C18 N10 C19 111.2(5) . . ?
C24 N11 C21 117.4(6) . . ?
C23 N12 C22 118.7(6) . . ?
C23 N12 Ag1 120.6(5) . 3_434 ?
C22 N12 Ag1 120.5(4) . 3_434 ?
N1 C1 C2 118.8(6) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 122.0 . . ?
N2 C2 C1 123.9(6) . . ?
N2 C2 H2 119.7 . . ?
C1 C2 H2 116.4 . . ?
N2 C3 N3 117.3(6) . . ?
N2 C3 C4 120.0(6) . . ?
N3 C3 C4 122.6(6) . . ?
N1 C4 C3 121.5(6) . . ?
N1 C4 H4 119.2 . . ?
C3 C4 H4 119.3 . . ?
N3 C5 C6 109.7(5) . . ?
N3 C5 H5A 109.1 . . ?
C6 C5 H5A 110.1 . . ?
N3 C5 H5B 108.9 . . ?
C6 C5 H5B 109.6 . . ?
H5A C5 H5B 109.5 . . ?
N4 C6 C5 111.6(5) . . ?
N4 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
N4 C6 H6B 108.5 . . ?
C5 C6 H6B 108.3 . . ?
H6A C6 H6B 109.5 . . ?
N4 C7 C8 111.5(5) . . ?
N4 C7 H7A 108.7 . . ?
C8 C7 H7A 108.6 . . ?
N4 C7 H7B 109.8 . . ?
C8 C7 H7B 108.7 . . ?
H7A C7 H7B 109.5 . . ?
N3 C8 C7 111.0(5) . . ?
N3 C8 H8A 109.7 . . ?
C7 C8 H8A 110.0 . . ?
N3 C8 H8B 107.8 . . ?
C7 C8 H8B 108.8 . . ?
H8A C8 H8B 109.5 . . ?
N5 C9 N4 117.1(6) . . ?
N5 C9 C10 120.2(6) . . ?
N4 C9 C10 122.6(6) . . ?
N6 C10 C9 121.0(6) . . ?
N6 C10 H10 120.3 . . ?
C9 C10 H10 118.7 . . ?
N6 C11 C12 120.4(6) . . ?
N6 C11 H11 119.6 . . ?
C12 C11 H11 120.0 . . ?
N5 C12 C11 123.3(7) . . ?
N5 C12 H12 120.4 . . ?
C11 C12 H12 116.3 . . ?
N7 C13 C14 118.7(7) . . ?
N7 C13 H13 119.6 . . ?
C14 C13 H13 121.8 . . ?
N8 C14 C13 123.7(7) . . ?
N8 C14 H14 119.5 . . ?
C13 C14 H14 116.8 . . ?
N8 C15 N9 115.7(6) . . ?
N8 C15 C16 120.0(6) . . ?
N9 C15 C16 124.1(6) . . ?
N7 C16 C15 121.7(6) . . ?
N7 C16 H16 119.0 . . ?
C15 C16 H16 119.2 . . ?
N9 C17 C18 109.7(5) . . ?
N9 C17 H17A 108.8 . . ?
C18 C17 H17A 109.8 . . ?
N9 C17 H17B 108.9 . . ?
C18 C17 H17B 110.2 . . ?
H17A C17 H17B 109.5 . . ?
N10 C18 C17 110.2(5) . . ?
N10 C18 H18A 108.4 . . ?
C17 C18 H18A 109.9 . . ?
N10 C18 H18B 109.6 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 109.5 . . ?
N10 C19 C20 109.5(5) . . ?
N10 C19 H19A 108.8 . . ?
C20 C19 H19A 110.1 . . ?
N10 C19 H19B 109.2 . . ?
C20 C19 H19B 109.8 . . ?
H19A C19 H19B 109.5 . . ?
N9 C20 C19 109.2(5) . . ?
N9 C20 H20A 110.4 . . ?
C19 C20 H20A 110.7 . . ?
N9 C20 H20B 107.9 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 109.5 . . ?
N11 C21 N10 118.4(6) . . ?
N11 C21 C22 119.6(6) . . ?
N10 C21 C22 121.9(6) . . ?
N12 C22 C21 121.4(6) . . ?
N12 C22 H22 119.6 . . ?
C21 C22 H22 119.0 . . ?
N12 C23 C24 118.6(6) . . ?
N12 C23 H23 119.6 . . ?
C24 C23 H23 121.8 . . ?
N11 C24 C23 124.2(6) . . ?
N11 C24 H24 120.2 . . ?
C23 C24 H24 115.6 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.36
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.910
_refine_diff_density_min         -1.033
_refine_diff_density_rms         0.216

# Attachment 'SI_cpd_4.cif'

data_i8264new
_database_code_depnum_ccdc_archive 'CCDC 763474'
#TrackingRef 'SI_cpd_4.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H14 Ag N7 O3'
_chemical_formula_weight         412.17

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           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   12.595(3)
_cell_length_b                   10.732(2)
_cell_length_c                   10.892(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.52(3)
_cell_angle_gamma                90.00
_cell_volume                     1396.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             824
_exptl_absorpt_coefficient_mu    1.473
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_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            6082
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.55
_diffrn_reflns_theta_max         27.48
_reflns_number_total             1605
_reflns_number_gt                1503
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of 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^)+(0.0242P)^2^+1.2897P] 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         1605
_refine_ls_number_parameters     107
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0195
_refine_ls_R_factor_gt           0.0180
_refine_ls_wR_factor_ref         0.0465
_refine_ls_wR_factor_gt          0.0462
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_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 0.0000 0.199807(16) 0.7500 0.02244(7) Uani 1 2 d S . .
N1 N 0.19890(12) -0.13113(13) 0.49599(13) 0.0183(3) Uani 1 1 d . . .
N2 N 0.09001(12) 0.14600(13) 0.61172(13) 0.0177(3) Uani 1 1 d . . .
N3 N 0.16829(12) 0.06946(14) 0.41214(14) 0.0216(3) Uani 1 1 d . . .
C1 C 0.29339(14) -0.14857(16) 0.44567(16) 0.0191(3) Uani 1 1 d . . .
H1A H 0.3629 -0.1296 0.5133 0.023 Uiso 1 1 calc R . .
H1B H 0.2859 -0.0914 0.3744 0.023 Uiso 1 1 calc R . .
C2 C 0.20277(14) -0.21895(15) 0.60059(16) 0.0187(3) Uani 1 1 d . . .
H2A H 0.1371 -0.2079 0.6277 0.022 Uiso 1 1 calc R . .
H2B H 0.2686 -0.2026 0.6744 0.022 Uiso 1 1 calc R . .
C3 C 0.16618(13) -0.00973(15) 0.50661(15) 0.0167(3) Uani 1 1 d . . .
C4 C 0.12797(14) 0.03021(15) 0.60854(15) 0.0182(3) Uani 1 1 d . . .
H3 H 0.1292 -0.0250 0.6748 0.022 Uiso 1 1 calc R . .
C5 C 0.09132(14) 0.22487(16) 0.51654(17) 0.0205(3) Uani 1 1 d . . .
H5 H 0.0653 0.3060 0.5163 0.025 Uiso 1 1 calc R . .
C6 C 0.13151(16) 0.18493(16) 0.41888(17) 0.0228(4) Uani 1 1 d . . .
H6 H 0.1329 0.2415 0.3547 0.027 Uiso 1 1 calc R . .
O1 O 0.06574(16) 0.5703(2) 0.21115(19) 0.0625(6) Uani 1 1 d . . .
O2 O 0.0000 0.3967(2) 0.2500 0.0732(10) Uani 1 2 d S . .
N4 N 0.0000 0.50923(19) 0.2500 0.0220(4) Uani 1 2 d S . .

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 0.03121(12) 0.01842(10) 0.02603(11) 0.000 0.02089(8) 0.000
N1 0.0219(7) 0.0187(7) 0.0178(7) 0.0006(5) 0.0114(6) 0.0039(5)
N2 0.0185(7) 0.0199(7) 0.0167(7) -0.0018(5) 0.0085(5) -0.0005(5)
N3 0.0268(8) 0.0231(7) 0.0184(7) 0.0021(6) 0.0121(6) 0.0048(6)
C1 0.0209(8) 0.0202(8) 0.0194(8) -0.0001(6) 0.0111(7) 0.0020(6)
C2 0.0217(8) 0.0208(8) 0.0168(8) 0.0016(6) 0.0106(6) 0.0037(6)
C3 0.0153(7) 0.0199(8) 0.0150(7) -0.0013(6) 0.0050(6) 0.0013(6)
C4 0.0201(8) 0.0203(8) 0.0157(8) 0.0003(6) 0.0078(6) 0.0003(6)
C5 0.0223(8) 0.0198(8) 0.0222(8) 0.0008(6) 0.0109(7) 0.0029(6)
C6 0.0275(9) 0.0240(9) 0.0203(8) 0.0047(6) 0.0122(7) 0.0058(7)
O1 0.0567(11) 0.0836(14) 0.0524(11) 0.0087(10) 0.0247(9) -0.0286(10)
O2 0.091(2) 0.0137(10) 0.083(2) 0.000 -0.0175(17) 0.000
N4 0.0292(11) 0.0139(9) 0.0198(10) 0.000 0.0033(8) 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 2.2298(14) 2_556 ?
Ag1 N2 2.2298(14) . ?
N1 C3 1.382(2) . ?
N1 C2 1.467(2) . ?
N1 C1 1.472(2) . ?
N2 C4 1.336(2) . ?
N2 C5 1.343(2) . ?
N3 C6 1.333(2) . ?
N3 C3 1.341(2) . ?
C1 C2 1.514(2) 7_546 ?
C2 C1 1.514(2) 7_546 ?
C3 C4 1.410(2) . ?
C5 C6 1.383(2) . ?
O1 N4 1.231(2) . ?
O2 N4 1.208(3) . ?
N4 O1 1.231(2) 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
N2 Ag1 N2 149.98(7) 2_556 . ?
C3 N1 C2 118.53(13) . . ?
C3 N1 C1 116.67(13) . . ?
C2 N1 C1 112.09(13) . . ?
C4 N2 C5 118.31(14) . . ?
C4 N2 Ag1 121.43(11) . . ?
C5 N2 Ag1 119.46(11) . . ?
C6 N3 C3 117.05(15) . . ?
N1 C1 C2 111.00(14) . 7_546 ?
N1 C2 C1 109.96(13) . 7_546 ?
N3 C3 N1 116.99(14) . . ?
N3 C3 C4 120.43(15) . . ?
N1 C3 C4 122.54(15) . . ?
N2 C4 C3 121.19(15) . . ?
N2 C5 C6 119.71(16) . . ?
N3 C6 C5 123.28(16) . . ?
O2 N4 O1 122.15(14) . 2 ?
O2 N4 O1 122.15(14) . . ?
O1 N4 O1 115.7(3) 2 . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.063