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

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Craig MacKinnon'
_publ_contact_author_email       CRAIG.MACKINNON@LAKEHEADU.CA

_publ_section_title              
;
5,5'-Dicyano-2,2'-bithiophene and
3,3'-dicyanobiphenyl: off-axis rod-like ligands for silver(I)
;
loop_
_publ_author_name
'Craig MacKinnon'
'Abdeljalil Assoud'
'Shawna L.M. Parent'
'Craig M Robertson'

# Attachment 'B810479D_-_3AgBF4_tol__-_R.cif'

data_cdm13_0m
_database_code_depnum_ccdc_archive 'CCDC 692771'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17.50 H16 Ag B F4 N2'
_chemical_formula_weight         449.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   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                   8.8779(14)
_cell_length_b                   14.465(2)
_cell_length_c                   13.422(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.114(3)
_cell_angle_gamma                90.00
_cell_volume                     1638.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             892
_exptl_absorpt_coefficient_mu    1.275
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6164
_exptl_absorpt_correction_T_max  0.8517
_exptl_absorpt_process_details   'APEX II'

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18925
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.79
_diffrn_reflns_theta_max         30.56
_reflns_number_total             5016
_reflns_number_gt                4475
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0356P)²+1.8329P] 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_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5016
_refine_ls_number_parameters     250
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.0979
_refine_ls_wR_factor_gt          0.0949
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.079
_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 0.39423(3) 0.025797(12) 0.087112(19) 0.05377(10) Uani 1 1 d . . .
B1 B 0.7538(3) 0.2295(2) 0.1789(2) 0.0433(6) Uani 1 1 d . . .
F1 F 0.90222(18) 0.20891(13) 0.24302(17) 0.0664(5) Uani 1 1 d . A .
F2 F 0.6729(2) 0.28122(14) 0.23116(17) 0.0672(5) Uani 1 1 d . A .
F3 F 0.6731(2) 0.14594(17) 0.1490(2) 0.0848(7) Uani 1 1 d . A .
F4A F 0.7775(13) 0.3164(10) 0.1171(8) 0.0785(12) Uani 0.287(8) 1 d PU A 1
F4B F 0.7624(5) 0.2664(4) 0.0889(3) 0.0785(12) Uani 0.713(8) 1 d PU A 2
N1 N 0.4980(2) -0.10637(12) 0.11314(16) 0.0356(4) Uani 1 1 d . . .
N2 N 0.3192(2) -0.83543(12) 0.07039(16) 0.0358(4) Uani 1 1 d . . .
C1 C 0.5286(2) -0.18300(14) 0.12452(16) 0.0301(4) Uani 1 1 d . . .
C2 C 0.5679(2) -0.27926(13) 0.14083(15) 0.0278(3) Uani 1 1 d . . .
C3 C 0.4465(2) -0.34426(13) 0.12187(16) 0.0279(3) Uani 1 1 d . . .
H3A H 0.3390 -0.3250 0.0956 0.034 Uiso 1 1 calc R . .
C4 C 0.4827(2) -0.43746(12) 0.14141(15) 0.0266(3) Uani 1 1 d . . .
C5 C 0.6422(2) -0.46332(13) 0.17928(17) 0.0311(4) Uani 1 1 d . . .
H5A H 0.6687 -0.5267 0.1933 0.037 Uiso 1 1 calc R . .
C6 C 0.7623(2) -0.39829(14) 0.19679(18) 0.0341(4) Uani 1 1 d . . .
H6A H 0.8698 -0.4176 0.2221 0.041 Uiso 1 1 calc R . .
C7 C 0.7269(2) -0.30542(14) 0.17778(17) 0.0310(4) Uani 1 1 d . . .
H7A H 0.8089 -0.2606 0.1896 0.037 Uiso 1 1 calc R . .
C8 C 0.3539(2) -0.50691(13) 0.12406(15) 0.0264(3) Uani 1 1 d . . .
C9 C 0.2053(3) -0.48304(14) 0.13177(18) 0.0341(4) Uani 1 1 d . . .
H9A H 0.1854 -0.4208 0.1464 0.041 Uiso 1 1 calc R . .
C10 C 0.0866(3) -0.54848(16) 0.1184(2) 0.0390(5) Uani 1 1 d . . .
H10A H -0.0142 -0.5302 0.1224 0.047 Uiso 1 1 calc R . .
C11 C 0.1133(3) -0.64025(15) 0.09937(18) 0.0355(4) Uani 1 1 d . . .
H11A H 0.0326 -0.6855 0.0911 0.043 Uiso 1 1 calc R . .
C12 C 0.2619(2) -0.66417(13) 0.09281(16) 0.0290(4) Uani 1 1 d . . .
C13 C 0.3808(2) -0.59881(13) 0.10327(15) 0.0274(3) Uani 1 1 d . . .
H13A H 0.4799 -0.6167 0.0963 0.033 Uiso 1 1 calc R . .
C14 C 0.2942(2) -0.75954(14) 0.07879(17) 0.0312(4) Uani 1 1 d . . .
C15 C 0.9150(3) 0.0545(2) 0.0245(2) 0.0479(6) Uani 1 1 d . . .
C16 C 0.9075(6) -0.0005(5) 0.1086(5) 0.0507(12) Uani 0.50 1 d P . .
C17 C 1.0056(4) 0.0876(3) -0.1281(3) 0.0670(9) Uani 1 1 d . . .
C18 C 0.9223(6) 0.1074(4) -0.0595(5) 0.0531(14) Uani 0.50 1 d P . .
C19 C 0.9955(6) 0.0329(4) -0.0419(4) 0.0455(11) Uani 0.50 1 d P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.07215(17) 0.02168(10) 0.07232(17) 0.00675(8) 0.02949(12) 0.01324(8)
B1 0.0270(10) 0.0561(17) 0.0464(14) 0.0079(12) 0.0108(10) 0.0065(10)
F1 0.0330(7) 0.0512(10) 0.0959(14) -0.0038(9) -0.0079(8) 0.0088(7)
F2 0.0588(10) 0.0646(12) 0.0897(14) 0.0026(10) 0.0398(10) 0.0147(9)
F3 0.0438(9) 0.0898(16) 0.1154(18) -0.0324(14) 0.0168(10) -0.0154(10)
F4A 0.0902(18) 0.090(3) 0.062(2) 0.028(2) 0.0341(16) -0.004(2)
F4B 0.0902(18) 0.090(3) 0.062(2) 0.028(2) 0.0341(16) -0.004(2)
N1 0.0391(9) 0.0212(8) 0.0464(10) 0.0006(7) 0.0132(8) 0.0016(6)
N2 0.0360(9) 0.0225(8) 0.0484(10) -0.0013(7) 0.0123(8) -0.0019(6)
C1 0.0321(9) 0.0227(8) 0.0356(9) -0.0007(7) 0.0105(7) 0.0009(7)
C2 0.0327(9) 0.0184(7) 0.0321(9) -0.0005(6) 0.0096(7) 0.0030(6)
C3 0.0296(8) 0.0197(8) 0.0331(9) -0.0001(7) 0.0076(7) 0.0040(6)
C4 0.0300(8) 0.0182(7) 0.0308(9) -0.0011(6) 0.0084(7) 0.0026(6)
C5 0.0326(9) 0.0202(8) 0.0384(10) -0.0003(7) 0.0078(8) 0.0051(7)
C6 0.0283(9) 0.0265(9) 0.0448(11) -0.0008(8) 0.0077(8) 0.0048(7)
C7 0.0309(9) 0.0240(8) 0.0375(10) -0.0020(7) 0.0099(7) -0.0004(7)
C8 0.0304(8) 0.0196(7) 0.0293(8) -0.0004(6) 0.0097(7) 0.0027(6)
C9 0.0364(10) 0.0243(9) 0.0444(11) -0.0033(8) 0.0163(9) 0.0046(7)
C10 0.0336(10) 0.0334(10) 0.0545(13) -0.0031(9) 0.0204(9) 0.0034(8)
C11 0.0346(10) 0.0286(9) 0.0455(11) -0.0008(8) 0.0158(8) -0.0024(8)
C12 0.0351(9) 0.0203(8) 0.0321(9) 0.0003(7) 0.0111(7) 0.0008(7)
C13 0.0306(8) 0.0201(8) 0.0319(9) 0.0001(6) 0.0101(7) 0.0027(6)
C14 0.0330(9) 0.0236(9) 0.0374(10) -0.0010(7) 0.0114(8) -0.0034(7)
C15 0.0359(11) 0.0434(13) 0.0572(15) -0.0123(11) 0.0040(10) -0.0043(10)
C16 0.040(2) 0.057(3) 0.054(3) -0.020(3) 0.013(2) -0.013(2)
C17 0.0667(19) 0.070(2) 0.0516(16) 0.0054(15) 0.0005(14) -0.0275(17)
C18 0.038(2) 0.032(2) 0.074(4) -0.006(2) -0.004(2) 0.0025(18)
C19 0.042(2) 0.043(3) 0.041(2) -0.0021(19) -0.0011(19) -0.016(2)

_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 2.1037(18) . ?
Ag1 N2 2.1048(18) 1_565 ?
B1 F4B 1.344(4) . ?
B1 F1 1.364(3) . ?
B1 F2 1.372(3) . ?
B1 F3 1.398(4) . ?
B1 F4A 1.556(11) . ?
N1 C1 1.140(3) . ?
N2 C14 1.132(3) . ?
N2 Ag1 2.1048(18) 1_545 ?
C1 C2 1.436(3) . ?
C2 C3 1.393(3) . ?
C2 C7 1.395(3) . ?
C3 C4 1.392(2) . ?
C4 C5 1.399(3) . ?
C4 C8 1.485(3) . ?
C5 C6 1.386(3) . ?
C6 C7 1.385(3) . ?
C8 C13 1.394(3) . ?
C8 C9 1.398(3) . ?
C9 C10 1.387(3) . ?
C10 C11 1.386(3) . ?
C11 C12 1.393(3) . ?
C12 C13 1.391(3) . ?
C12 C14 1.433(3) . ?
C15 C19 1.340(7) . ?
C15 C18 1.380(7) . ?
C15 C16 1.400(7) . ?
C15 C19 1.473(6) 3_755 ?
C16 C17 1.458(8) 3_755 ?
C16 C19 1.498(8) 3_755 ?
C17 C18 1.379(8) . ?
C17 C19 1.427(6) . ?
C17 C16 1.458(8) 3_755 ?
C18 C19 1.242(7) . ?
C19 C19 1.456(10) 3_755 ?
C19 C15 1.473(6) 3_755 ?
C19 C16 1.498(8) 3_755 ?

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 N2 172.79(7) . 1_565 ?
F4B B1 F1 109.9(3) . . ?
F4B B1 F2 115.3(3) . . ?
F1 B1 F2 110.6(3) . . ?
F4B B1 F3 104.7(4) . . ?
F1 B1 F3 107.5(2) . . ?
F2 B1 F3 108.4(2) . . ?
F4B B1 F4A 31.3(4) . . ?
F1 B1 F4A 104.4(5) . . ?
F2 B1 F4A 90.6(5) . . ?
F3 B1 F4A 133.4(5) . . ?
C1 N1 Ag1 168.37(18) . . ?
C14 N2 Ag1 168.25(19) . 1_545 ?
N1 C1 C2 179.0(2) . . ?
C3 C2 C7 121.47(17) . . ?
C3 C2 C1 119.30(17) . . ?
C7 C2 C1 119.22(18) . . ?
C4 C3 C2 119.93(17) . . ?
C3 C4 C5 118.43(17) . . ?
C3 C4 C8 120.27(17) . . ?
C5 C4 C8 121.28(16) . . ?
C6 C5 C4 121.25(18) . . ?
C7 C6 C5 120.56(18) . . ?
C6 C7 C2 118.36(18) . . ?
C13 C8 C9 118.32(18) . . ?
C13 C8 C4 120.34(17) . . ?
C9 C8 C4 121.30(17) . . ?
C10 C9 C8 121.26(19) . . ?
C11 C10 C9 120.7(2) . . ?
C10 C11 C12 117.98(19) . . ?
C13 C12 C11 121.92(18) . . ?
C13 C12 C14 119.36(18) . . ?
C11 C12 C14 118.68(18) . . ?
C12 C13 C8 119.76(18) . . ?
N2 C14 C12 178.0(2) . . ?
C19 C15 C18 54.3(3) . . ?
C19 C15 C16 124.9(4) . . ?
C18 C15 C16 179.0(4) . . ?
C19 C15 C19 62.2(4) . 3_755 ?
C18 C15 C19 116.5(4) . 3_755 ?
C16 C15 C19 62.8(4) . 3_755 ?
C15 C16 C17 118.7(4) . 3_755 ?
C15 C16 C19 61.0(3) . 3_755 ?
C17 C16 C19 57.7(3) 3_755 3_755 ?
C18 C17 C19 52.5(4) . . ?
C18 C17 C16 115.0(4) . 3_755 ?
C19 C17 C16 62.5(4) . 3_755 ?
C19 C18 C17 65.8(4) . . ?
C19 C18 C15 61.2(4) . . ?
C17 C18 C15 127.0(4) . . ?
C18 C19 C15 64.5(5) . . ?
C18 C19 C17 61.7(4) . . ?
C15 C19 C17 126.2(5) . . ?
C18 C19 C19 127.9(8) . 3_755 ?
C15 C19 C19 63.4(4) . 3_755 ?
C17 C19 C19 170.4(8) . 3_755 ?
C18 C19 C15 177.7(6) . 3_755 ?
C15 C19 C15 117.8(4) . 3_755 ?
C17 C19 C15 115.9(5) . 3_755 ?
C19 C19 C15 54.5(4) 3_755 3_755 ?
C18 C19 C16 121.5(6) . 3_755 ?
C15 C19 C16 174.0(5) . 3_755 ?
C17 C19 C16 59.7(4) . 3_755 ?
C19 C19 C16 110.7(7) 3_755 3_755 ?
C15 C19 C16 56.2(4) 3_755 3_755 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        30.56
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.227
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.076

# Attachment 'B810479D_-_3AgClO4_benz__-_R.cif'

data_cdm15a_0m
_database_code_depnum_ccdc_archive 'CCDC 692772'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H14 Ag Cl N2 O4'
_chemical_formula_weight         489.65

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'
Cl Cl 0.1484 0.1585 '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                   7.4242(6)
_cell_length_b                   19.9968(17)
_cell_length_c                   12.8576(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.527(2)
_cell_angle_gamma                90.00
_cell_volume                     1907.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             976
_exptl_absorpt_coefficient_mu    1.226
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8186
_exptl_absorpt_correction_T_max  0.8872
_exptl_absorpt_process_details   'APEX II'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18166
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         29.99
_reflns_number_total             5548
_reflns_number_gt                4476
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0155P)²+1.5553P] 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         5548
_refine_ls_number_parameters     257
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.0941
_refine_ls_wR_factor_gt          0.0894
_refine_ls_goodness_of_fit_ref   1.280
_refine_ls_restrained_S_all      1.279
_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 0.22694(3) 0.515029(14) 0.505037(16) 0.04689(9) Uani 1 1 d . . .
Cl1 Cl -0.06146(12) 0.62453(4) 0.66544(6) 0.04576(19) Uani 1 1 d . . .
O1 O -0.0519(6) 0.69220(15) 0.6468(4) 0.1180(15) Uani 1 1 d . A .
O2 O -0.0854(7) 0.6175(3) 0.7712(3) 0.157(2) Uani 1 1 d . A .
O3 O 0.1102(4) 0.59112(17) 0.6573(3) 0.0919(10) Uani 1 1 d . A .
O4A O -0.2191(9) 0.5897(2) 0.6250(6) 0.094(2) Uani 0.673(7) 1 d PU A 1
O4B O -0.1269(19) 0.6054(5) 0.5656(12) 0.094(2) Uani 0.327(7) 1 d PU A 2
N1 N 0.4190(3) 0.48449(13) 0.62505(18) 0.0415(6) Uani 1 1 d . . .
N2 N 1.0703(4) 0.55650(13) 1.37651(18) 0.0410(6) Uani 1 1 d . . .
C1 C 0.4908(4) 0.47104(14) 0.7024(2) 0.0337(6) Uani 1 1 d . . .
C2 C 0.5788(3) 0.45413(14) 0.80040(18) 0.0296(5) Uani 1 1 d . . .
C3 C 0.5941(4) 0.38758(15) 0.8291(2) 0.0373(6) Uani 1 1 d . . .
H3A H 0.5530 0.3537 0.7845 0.045 Uiso 1 1 calc R . .
C4 C 0.6723(5) 0.37313(15) 0.9261(2) 0.0431(7) Uani 1 1 d . . .
H4A H 0.6839 0.3288 0.9473 0.052 Uiso 1 1 calc R . .
C5 C 0.7337(4) 0.42377(14) 0.99186(19) 0.0364(6) Uani 1 1 d . . .
H5A H 0.7850 0.4127 1.0569 0.044 Uiso 1 1 calc R . .
C6 C 0.7206(3) 0.49076(13) 0.96329(18) 0.0257(5) Uani 1 1 d . . .
C7 C 0.6408(3) 0.50559(13) 0.86578(18) 0.0279(5) Uani 1 1 d . . .
H7A H 0.6289 0.5499 0.8444 0.033 Uiso 1 1 calc R . .
C8 C 0.7870(3) 0.54557(12) 1.03361(18) 0.0260(5) Uani 1 1 d . . .
C9 C 0.7748(4) 0.61257(14) 1.0040(2) 0.0412(7) Uani 1 1 d . . .
H9A H 0.7255 0.6230 0.9382 0.049 Uiso 1 1 calc R . .
C10 C 0.8331(5) 0.66402(15) 1.0687(2) 0.0484(8) Uani 1 1 d . . .
H10A H 0.8214 0.7081 1.0464 0.058 Uiso 1 1 calc R . .
C11 C 0.9087(4) 0.65025(14) 1.1663(2) 0.0388(7) Uani 1 1 d . . .
H11A H 0.9494 0.6845 1.2102 0.047 Uiso 1 1 calc R . .
C12 C 0.9224(3) 0.58417(13) 1.19722(18) 0.0293(5) Uani 1 1 d . . .
C13 C 0.8629(3) 0.53205(13) 1.13258(18) 0.0268(5) Uani 1 1 d . . .
H13A H 0.8739 0.4881 1.1555 0.032 Uiso 1 1 calc R . .
C14 C 1.0048(4) 0.56834(13) 1.2976(2) 0.0321(5) Uani 1 1 d . . .
C15 C 0.5692(11) 0.7564(4) 0.3297(6) 0.113(3) Uani 1 1 d . . .
H15A H 0.6660 0.7729 0.2939 0.169 Uiso 1 1 calc R . .
C16 C 0.3931(13) 0.7782(2) 0.3065(4) 0.101(2) Uani 1 1 d . . .
H16A H 0.3695 0.8096 0.2543 0.121 Uiso 1 1 calc R . .
C17 C 0.2589(8) 0.7531(3) 0.3609(5) 0.0861(16) Uani 1 1 d . . .
H17A H 0.1410 0.7669 0.3458 0.103 Uiso 1 1 calc R . .
C18 C 0.2924(10) 0.7087(3) 0.4359(5) 0.0954(18) Uani 1 1 d . . .
H18A H 0.1978 0.6923 0.4735 0.143 Uiso 1 1 calc R . .
C19 C 0.4580(14) 0.6875(3) 0.4578(4) 0.104(2) Uani 1 1 d . . .
H19A H 0.4783 0.6561 0.5104 0.156 Uiso 1 1 calc R . .
C20 C 0.5938(9) 0.7098(4) 0.4069(7) 0.109(3) Uani 1 1 d . . .
H20A H 0.7092 0.6938 0.4233 0.164 Uiso 1 1 calc 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 0.04803(15) 0.06138(17) 0.02979(12) 0.00798(10) -0.01505(9) 0.00278(11)
Cl1 0.0682(5) 0.0259(3) 0.0432(4) -0.0025(3) 0.0020(3) 0.0033(3)
O1 0.137(3) 0.0344(16) 0.178(4) 0.036(2) -0.042(3) -0.0024(18)
O2 0.169(5) 0.211(6) 0.096(3) 0.044(3) 0.056(3) 0.006(4)
O3 0.081(2) 0.073(2) 0.121(3) -0.0262(19) -0.0035(19) 0.0213(17)
O4A 0.096(4) 0.047(3) 0.133(5) -0.013(3) -0.054(4) -0.007(2)
O4B 0.096(4) 0.047(3) 0.133(5) -0.013(3) -0.054(4) -0.007(2)
N1 0.0427(14) 0.0504(15) 0.0304(11) -0.0015(10) -0.0103(10) 0.0005(12)
N2 0.0526(15) 0.0365(13) 0.0324(12) 0.0024(10) -0.0140(11) -0.0047(11)
C1 0.0331(14) 0.0399(15) 0.0275(12) -0.0044(10) -0.0060(10) -0.0001(11)
C2 0.0281(12) 0.0373(14) 0.0227(11) -0.0024(10) -0.0052(9) 0.0023(10)
C3 0.0449(16) 0.0352(15) 0.0309(13) -0.0057(11) -0.0077(11) -0.0027(12)
C4 0.063(2) 0.0275(14) 0.0376(15) 0.0018(11) -0.0123(14) -0.0009(13)
C5 0.0496(17) 0.0326(14) 0.0260(12) 0.0032(10) -0.0105(11) -0.0002(12)
C6 0.0277(12) 0.0285(12) 0.0207(10) 0.0010(9) -0.0023(9) -0.0001(9)
C7 0.0290(12) 0.0312(13) 0.0229(11) 0.0004(9) -0.0055(9) 0.0017(10)
C8 0.0298(12) 0.0262(12) 0.0214(10) 0.0012(9) -0.0047(9) 0.0005(9)
C9 0.0615(19) 0.0295(14) 0.0306(13) 0.0041(11) -0.0186(13) 0.0002(13)
C10 0.075(2) 0.0250(14) 0.0428(16) 0.0035(12) -0.0232(15) -0.0005(14)
C11 0.0528(18) 0.0282(13) 0.0339(13) -0.0024(11) -0.0147(12) -0.0008(12)
C12 0.0317(13) 0.0329(13) 0.0228(11) 0.0012(9) -0.0055(9) 0.0002(10)
C13 0.0289(12) 0.0277(12) 0.0232(10) 0.0025(9) -0.0044(9) 0.0012(9)
C14 0.0374(14) 0.0296(13) 0.0286(12) 0.0001(10) -0.0079(10) -0.0034(11)
C15 0.140(6) 0.079(4) 0.125(5) -0.068(4) 0.059(5) -0.064(4)
C16 0.211(8) 0.040(2) 0.050(2) -0.0103(18) -0.015(4) 0.004(4)
C17 0.090(4) 0.070(3) 0.096(4) -0.044(3) -0.032(3) 0.015(3)
C18 0.136(5) 0.057(3) 0.095(4) -0.033(3) 0.024(4) -0.036(3)
C19 0.194(7) 0.046(3) 0.068(3) -0.018(2) -0.041(4) 0.013(4)
C20 0.091(4) 0.087(5) 0.145(6) -0.075(4) -0.053(4) 0.014(3)

_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 2.143(2) . ?
Ag1 N2 2.145(2) 1_454 ?
Cl1 O1 1.377(3) . ?
Cl1 O2 1.386(4) . ?
Cl1 O4B 1.405(12) . ?
Cl1 O4A 1.439(5) . ?
Cl1 O3 1.447(3) . ?
N1 C1 1.139(3) . ?
N2 C14 1.131(3) . ?
N2 Ag1 2.145(2) 1_656 ?
C1 C2 1.434(3) . ?
C2 C3 1.384(4) . ?
C2 C7 1.394(3) . ?
C3 C4 1.383(4) . ?
C4 C5 1.384(4) . ?
C5 C6 1.391(4) . ?
C6 C7 1.395(3) . ?
C6 C8 1.491(3) . ?
C8 C9 1.395(4) . ?
C8 C13 1.395(3) . ?
C9 C10 1.381(4) . ?
C10 C11 1.380(4) . ?
C11 C12 1.382(4) . ?
C12 C13 1.393(3) . ?
C12 C14 1.439(3) . ?
C15 C20 1.367(10) . ?
C15 C16 1.398(9) . ?
C16 C17 1.340(8) . ?
C17 C18 1.327(8) . ?
C18 C19 1.319(9) . ?
C19 C20 1.305(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 N2 170.30(10) . 1_454 ?
O1 Cl1 O2 106.3(3) . . ?
O1 Cl1 O4B 97.4(5) . . ?
O2 Cl1 O4B 144.5(7) . . ?
O1 Cl1 O4A 117.4(3) . . ?
O2 Cl1 O4A 99.6(4) . . ?
O4B Cl1 O4A 45.2(6) . . ?
O1 Cl1 O3 112.9(2) . . ?
O2 Cl1 O3 100.1(3) . . ?
O4B Cl1 O3 94.5(6) . . ?
O4A Cl1 O3 117.1(3) . . ?
C1 N1 Ag1 165.1(3) . . ?
C14 N2 Ag1 165.8(3) . 1_656 ?
N1 C1 C2 179.3(3) . . ?
C3 C2 C7 121.9(2) . . ?
C3 C2 C1 119.3(2) . . ?
C7 C2 C1 118.8(2) . . ?
C4 C3 C2 117.9(2) . . ?
C3 C4 C5 120.8(3) . . ?
C4 C5 C6 121.7(2) . . ?
C5 C6 C7 117.6(2) . . ?
C5 C6 C8 122.0(2) . . ?
C7 C6 C8 120.3(2) . . ?
C2 C7 C6 120.1(2) . . ?
C9 C8 C13 117.0(2) . . ?
C9 C8 C6 121.7(2) . . ?
C13 C8 C6 121.3(2) . . ?
C10 C9 C8 122.4(2) . . ?
C11 C10 C9 120.2(3) . . ?
C10 C11 C12 118.3(2) . . ?
C11 C12 C13 121.8(2) . . ?
C11 C12 C14 119.4(2) . . ?
C13 C12 C14 118.8(2) . . ?
C12 C13 C8 120.3(2) . . ?
N2 C14 C12 179.3(3) . . ?
C20 C15 C16 117.5(6) . . ?
C17 C16 C15 118.8(5) . . ?
C18 C17 C16 120.7(6) . . ?
C19 C18 C17 120.9(6) . . ?
C20 C19 C18 121.1(6) . . ?
C19 C20 C15 121.1(6) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        29.99
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.085

# Attachment 'B810479D_-_4_-_R.cif'

data_cdm5_0m
_database_code_depnum_ccdc_archive 'CCDC 692773'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            T2CN2
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H4 N2 S2'
_chemical_formula_weight         216.27

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'
S S 0.1246 0.1234 '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                   3.8090(2)
_cell_length_b                   7.4518(4)
_cell_length_c                   8.2086(5)
_cell_angle_alpha                87.9360(10)
_cell_angle_beta                 85.4850(10)
_cell_angle_gamma                82.1260(10)
_cell_volume                     230.00(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Needle
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             110
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.932997
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   'APEX II'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2744
_diffrn_reflns_av_R_equivalents  0.0149
_diffrn_reflns_av_sigmaI/netI    0.0162
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.67
_diffrn_reflns_theta_max         26.46
_reflns_number_total             947
_reflns_number_gt                889
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0266P)²+0.1080P] 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         947
_refine_ls_number_parameters     64
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0236
_refine_ls_wR_factor_ref         0.0595
_refine_ls_wR_factor_gt          0.0580
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_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
S1 S 0.70875(9) 0.21636(4) 0.45877(4) 0.02063(13) Uani 1 1 d . . .
N1 N 0.8497(4) -0.15045(18) 0.15240(16) 0.0319(3) Uani 1 1 d . . .
C1 C 0.6413(4) 0.16932(19) 0.26015(16) 0.0208(3) Uani 1 1 d . . .
C2 C 0.4761(4) 0.3172(2) 0.17862(17) 0.0240(3) Uani 1 1 d . . .
H2 H 0.4174 0.3165 0.0683 0.029 Uiso 1 1 calc R . .
C3 C 0.4038(4) 0.47018(19) 0.27763(17) 0.0231(3) Uani 1 1 d . . .
H3 H 0.2899 0.5843 0.2410 0.028 Uiso 1 1 calc R . .
C4 C 0.5146(4) 0.43794(18) 0.43267(17) 0.0188(3) Uani 1 1 d . . .
C5 C 0.7562(4) -0.0077(2) 0.19903(17) 0.0233(3) 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
S1 0.0240(2) 0.01785(19) 0.01964(19) -0.00246(12) -0.00401(13) 0.00052(13)
N1 0.0424(8) 0.0258(7) 0.0263(7) -0.0050(5) -0.0053(6) 0.0020(6)
C1 0.0222(7) 0.0216(7) 0.0188(7) -0.0044(5) -0.0009(5) -0.0033(5)
C2 0.0276(8) 0.0246(7) 0.0203(7) -0.0013(6) -0.0041(6) -0.0034(6)
C3 0.0259(7) 0.0201(7) 0.0228(7) 0.0005(5) -0.0036(6) -0.0008(6)
C4 0.0175(7) 0.0161(6) 0.0227(7) -0.0016(5) -0.0007(5) -0.0022(5)
C5 0.0256(8) 0.0248(7) 0.0193(7) -0.0011(6) -0.0024(5) -0.0027(6)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.7259(14) . ?
S1 C4 1.7274(14) . ?
N1 C5 1.144(2) . ?
C1 C2 1.372(2) . ?
C1 C5 1.4274(19) . ?
C2 C3 1.408(2) . ?
C3 C4 1.375(2) . ?
C4 C4 1.455(3) 2_666 ?

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
C1 S1 C4 91.10(7) . . ?
C2 C1 C5 127.78(13) . . ?
C2 C1 S1 112.24(11) . . ?
C5 C1 S1 119.98(11) . . ?
C1 C2 C3 112.05(13) . . ?
C4 C3 C2 113.25(13) . . ?
C3 C4 C4 128.80(16) . 2_666 ?
C3 C4 S1 111.37(10) . . ?
C4 C4 S1 119.83(14) 2_666 . ?
N1 C5 C1 178.94(16) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.46
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.046

# Attachment 'B810479D_-__4_2AgBF4.cif'

data_cdm12_0m
_database_code_depnum_ccdc_archive 'CCDC 692774'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H8 Ag B F4 N4 S4'
_chemical_formula_weight         627.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   P4/n

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

_cell_length_a                   13.6376(19)
_cell_length_b                   13.6376(19)
_cell_length_c                   6.2054(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1154.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             616
_exptl_absorpt_coefficient_mu    1.285
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7832
_exptl_absorpt_correction_T_max  0.9042
_exptl_absorpt_process_details   'APEX II'

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10648
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.28
_diffrn_reflns_theta_max         27.99
_reflns_number_total             1398
_reflns_number_gt                1233
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0125P)²+1.6840P] 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       ?
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1398
_refine_ls_number_parameters     85
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.0885
_refine_ls_wR_factor_gt          0.0866
_refine_ls_goodness_of_fit_ref   1.348
_refine_ls_restrained_S_all      1.348
_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 0.7500 0.5000 0.04420(19) Uani 1 4 d S . .
S1 S 0.47262(7) 0.60431(6) 1.24374(14) 0.0419(2) Uani 1 1 d . . .
B1 B 0.2500 0.2500 0.774(2) 0.064(3) Uani 1 4 d S . .
N1 N 0.3263(2) 0.6527(2) 0.7498(5) 0.0460(7) Uani 1 1 d . . .
C1 C 0.3803(2) 0.5584(2) 1.0844(5) 0.0384(7) Uani 1 1 d . . .
C2 C 0.3474(3) 0.4691(3) 1.1546(6) 0.0496(9) Uani 1 1 d . . .
H2A H 0.2974 0.4323 1.0852 0.059 Uiso 1 1 calc R . .
C3 C 0.3966(3) 0.4387(3) 1.3417(6) 0.0473(8) Uani 1 1 d . . .
H3A H 0.3824 0.3793 1.4150 0.057 Uiso 1 1 calc R . .
C4 C 0.4671(2) 0.5033(2) 1.4078(5) 0.0362(7) Uani 1 1 d . . .
C5 C 0.3497(2) 0.6103(3) 0.8984(6) 0.0398(7) Uani 1 1 d . . .
F6 F 0.2500 0.2500 1.0033(12) 0.110(2) Uani 1 4 d S . .
F7A F 0.2557(6) 0.3467(4) 0.7236(9) 0.129(2) Uani 0.70 1 d P . .
F7B F 0.2500 0.2500 0.526(5) 0.102(11) Uani 0.20 4 d SP . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.0545(2) 0.0545(2) 0.0236(2) 0.000 0.000 0.000
S1 0.0473(5) 0.0412(5) 0.0371(4) 0.0106(4) -0.0066(4) 0.0018(3)
B1 0.063(4) 0.063(4) 0.067(7) 0.000 0.000 0.000
N1 0.0470(17) 0.0542(18) 0.0369(15) 0.0047(14) -0.0059(13) 0.0044(13)
C1 0.0378(17) 0.0444(18) 0.0330(16) 0.0035(14) 0.0009(13) 0.0101(14)
C2 0.052(2) 0.052(2) 0.045(2) 0.0047(17) -0.0092(17) -0.0019(17)
C3 0.055(2) 0.045(2) 0.0416(19) 0.0119(16) -0.0040(16) -0.0020(16)
C4 0.0416(17) 0.0382(16) 0.0287(15) 0.0067(13) 0.0036(13) 0.0087(14)
C5 0.0394(17) 0.0432(18) 0.0369(17) 0.0008(15) -0.0016(14) 0.0062(14)
F6 0.128(4) 0.128(4) 0.076(4) 0.000 0.000 0.000
F7A 0.194(6) 0.089(3) 0.104(4) 0.028(3) -0.012(4) 0.003(4)
F7B 0.128(17) 0.128(17) 0.049(17) 0.000 0.000 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 2.291(3) . ?
Ag1 N1 2.291(3) 7_566 ?
Ag1 N1 2.291(3) 2_565 ?
Ag1 N1 2.291(3) 8_666 ?
S1 C4 1.715(3) . ?
S1 C1 1.719(4) . ?
B1 F7A 1.358(6) . ?
B1 F7A 1.358(6) 2 ?
B1 F7A 1.358(6) 3 ?
B1 F7A 1.358(6) 4 ?
B1 F6 1.421(13) . ?
B1 F7B 1.54(3) . ?
N1 C5 1.135(4) . ?
C1 C2 1.368(5) . ?
C1 C5 1.417(5) . ?
C2 C3 1.404(5) . ?
C3 C4 1.366(5) . ?
C4 C4 1.457(6) 5_668 ?

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 117.25(9) . 7_566 ?
N1 Ag1 N1 94.84(16) . 2_565 ?
N1 Ag1 N1 117.25(9) 7_566 2_565 ?
N1 Ag1 N1 117.25(9) . 8_666 ?
N1 Ag1 N1 94.84(16) 7_566 8_666 ?
N1 Ag1 N1 117.25(9) 2_565 8_666 ?
C4 S1 C1 90.94(17) . . ?
F7A B1 F7A 153.2(11) . 2 ?
F7A B1 F7A 86.9(3) . 3 ?
F7A B1 F7A 86.9(3) 2 3 ?
F7A B1 F7A 86.9(3) . 4 ?
F7A B1 F7A 86.9(3) 2 4 ?
F7A B1 F7A 153.2(11) 3 4 ?
F7A B1 F6 103.4(6) . . ?
F7A B1 F6 103.4(6) 2 . ?
F7A B1 F6 103.4(6) 3 . ?
F7A B1 F6 103.4(6) 4 . ?
F7A B1 F7B 76.6(6) . . ?
F7A B1 F7B 76.6(6) 2 . ?
F7A B1 F7B 76.6(6) 3 . ?
F7A B1 F7B 76.6(6) 4 . ?
F6 B1 F7B 180.000(12) . . ?
C5 N1 Ag1 166.7(3) . . ?
C2 C1 C5 127.4(3) . . ?
C2 C1 S1 112.4(3) . . ?
C5 C1 S1 120.1(3) . . ?
C1 C2 C3 111.6(3) . . ?
C4 C3 C2 113.2(3) . . ?
C3 C4 C4 129.0(4) . 5_668 ?
C3 C4 S1 111.7(3) . . ?
C4 C4 S1 119.3(3) 5_668 . ?
N1 C5 C1 179.1(4) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.99
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.078

# Attachment 'B810479D_-__4_2AgClO4_-_R.cif'

data_cdm-8_0m
_database_code_depnum_ccdc_archive 'CCDC 692775'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H8 Ag Cl N4 O4 S4'
_chemical_formula_weight         639.86

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'
S S 0.1246 0.1234 '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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   P4/n

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

_cell_length_a                   13.834(5)
_cell_length_b                   13.834(5)
_cell_length_c                   6.162(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1179.3(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             632
_exptl_absorpt_coefficient_mu    1.358
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7023
_exptl_absorpt_correction_T_max  0.8991
_exptl_absorpt_process_details   'APEX II'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10613
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.62
_diffrn_reflns_theta_max         29.99
_reflns_number_total             1699
_reflns_number_gt                1480
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0149P)²+0.5349P] 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         1699
_refine_ls_number_parameters     91
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0759
_refine_ls_wR_factor_gt          0.0715
_refine_ls_goodness_of_fit_ref   1.342
_refine_ls_restrained_S_all      1.342
_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 0.2500 0.7500 0.5000 0.04622(12) Uani 1 4 d S . .
Cl1 Cl 0.2500 0.2500 0.8058(2) 0.0553(3) Uani 1 4 d S . .
S1 S 0.47298(4) 0.60196(4) 1.23856(9) 0.04199(15) Uani 1 1 d . . .
O6 O 0.2500 0.2500 1.0400(7) 0.0757(12) Uani 1 4 d S A .
O7A O 0.284(2) 0.3348(18) 0.722(2) 0.147(8) Uani 0.40 1 d P A 1
O7B O 0.3525(8) 0.2590(15) 0.7440(15) 0.079(4) Uani 0.35 1 d P A 2
N1 N 0.32319(14) 0.65123(15) 0.7473(3) 0.0471(5) Uani 1 1 d . . .
C1 C 0.37797(15) 0.55880(16) 1.0862(4) 0.0395(4) Uani 1 1 d . . .
C2 C 0.34311(19) 0.47269(18) 1.1639(4) 0.0506(6) Uani 1 1 d . . .
H2A H 0.2921 0.4388 1.1017 0.061 Uiso 1 1 calc R . .
C3 C 0.39397(18) 0.44188(18) 1.3491(4) 0.0491(5) Uani 1 1 d . . .
H3A H 0.3798 0.3851 1.4232 0.059 Uiso 1 1 calc R . .
C4 C 0.46636(15) 0.50366(14) 1.4093(3) 0.0370(4) Uani 1 1 d . . .
C5 C 0.34690(16) 0.60950(16) 0.8986(4) 0.0409(5) 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 0.05514(16) 0.05514(16) 0.02839(17) 0.000 0.000 0.000
Cl1 0.0569(5) 0.0569(5) 0.0520(7) 0.000 0.000 0.000
S1 0.0433(3) 0.0384(3) 0.0442(3) 0.0109(2) -0.0052(2) 0.0007(2)
O6 0.088(2) 0.088(2) 0.051(2) 0.000 0.000 0.000
O7A 0.148(13) 0.175(16) 0.119(8) 0.047(10) 0.013(10) -0.112(13)
O7B 0.052(5) 0.116(10) 0.070(5) 0.026(6) 0.007(4) -0.044(7)
N1 0.0456(11) 0.0508(11) 0.0450(11) 0.0049(9) -0.0060(8) 0.0042(9)
C1 0.0394(11) 0.0420(11) 0.0372(10) 0.0025(8) -0.0016(8) 0.0074(8)
C2 0.0508(14) 0.0481(13) 0.0531(14) 0.0058(10) -0.0092(11) -0.0054(10)
C3 0.0545(14) 0.0436(12) 0.0493(13) 0.0137(10) -0.0032(10) -0.0044(10)
C4 0.0409(11) 0.0342(10) 0.0359(10) 0.0051(8) 0.0050(8) 0.0060(8)
C5 0.0392(11) 0.0420(11) 0.0414(11) -0.0005(9) -0.0013(9) 0.0059(9)

_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 2.284(2) 7_566 ?
Ag1 N1 2.284(2) 8_666 ?
Ag1 N1 2.284(2) 2_565 ?
Ag1 N1 2.284(2) . ?
Cl1 O7A 1.368(14) 2 ?
Cl1 O7A 1.368(14) 3 ?
Cl1 O7A 1.368(14) 4 ?
Cl1 O7A 1.368(14) . ?
Cl1 O6 1.443(4) . ?
Cl1 O7B 1.474(10) 2 ?
Cl1 O7B 1.474(10) 4 ?
Cl1 O7B 1.474(10) . ?
Cl1 O7B 1.474(10) 3 ?
S1 C4 1.722(2) . ?
S1 C1 1.722(2) . ?
O7A O7A 1.79(2) 3 ?
O7A O7A 1.79(2) 4 ?
N1 C5 1.144(3) . ?
C1 C2 1.371(3) . ?
C1 C5 1.419(3) . ?
C2 C3 1.407(3) . ?
C3 C4 1.368(3) . ?
C4 C4 1.458(4) 5_668 ?

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 96.27(11) 7_566 8_666 ?
N1 Ag1 N1 116.45(6) 7_566 2_565 ?
N1 Ag1 N1 116.45(6) 8_666 2_565 ?
N1 Ag1 N1 116.45(6) 7_566 . ?
N1 Ag1 N1 116.45(6) 8_666 . ?
N1 Ag1 N1 96.27(11) 2_565 . ?
O7A Cl1 O7A 81.7(4) 2 3 ?
O7A Cl1 O7A 81.7(4) 2 4 ?
O7A Cl1 O7A 135.4(12) 3 4 ?
O7A Cl1 O7A 135.4(12) 2 . ?
O7A Cl1 O7A 81.7(4) 3 . ?
O7A Cl1 O7A 81.7(4) 4 . ?
O7A Cl1 O6 112.3(6) 2 . ?
O7A Cl1 O6 112.3(6) 3 . ?
O7A Cl1 O6 112.3(6) 4 . ?
O7A Cl1 O6 112.3(6) . . ?
O7A Cl1 O7B 59.7(9) 2 2 ?
O7A Cl1 O7B 26.6(9) 3 2 ?
O7A Cl1 O7B 134.3(7) 4 2 ?
O7A Cl1 O7B 108.0(8) . 2 ?
O6 Cl1 O7B 105.0(4) . 2 ?
O7A Cl1 O7B 26.6(9) 2 4 ?
O7A Cl1 O7B 108.0(8) 3 4 ?
O7A Cl1 O7B 59.7(9) 4 4 ?
O7A Cl1 O7B 134.3(7) . 4 ?
O6 Cl1 O7B 105.0(4) . 4 ?
O7B Cl1 O7B 86.17(19) 2 4 ?
O7A Cl1 O7B 108.0(8) 2 . ?
O7A Cl1 O7B 134.3(7) 3 . ?
O7A Cl1 O7B 26.6(9) 4 . ?
O7A Cl1 O7B 59.7(9) . . ?
O6 Cl1 O7B 105.0(4) . . ?
O7B Cl1 O7B 150.1(8) 2 . ?
O7B Cl1 O7B 86.17(19) 4 . ?
O7A Cl1 O7B 134.3(7) 2 3 ?
O7A Cl1 O7B 59.7(9) 3 3 ?
O7A Cl1 O7B 108.0(8) 4 3 ?
O7A Cl1 O7B 26.6(9) . 3 ?
O6 Cl1 O7B 105.0(4) . 3 ?
O7B Cl1 O7B 86.17(19) 2 3 ?
O7B Cl1 O7B 150.1(8) 4 3 ?
O7B Cl1 O7B 86.17(19) . 3 ?
C4 S1 C1 91.08(11) . . ?
Cl1 O7A O7A 49.1(2) . 3 ?
Cl1 O7A O7A 49.1(2) . 4 ?
O7A O7A O7A 90.000(4) 3 4 ?
C5 N1 Ag1 166.5(2) . . ?
C2 C1 C5 127.4(2) . . ?
C2 C1 S1 112.29(17) . . ?
C5 C1 S1 120.27(17) . . ?
C1 C2 C3 111.7(2) . . ?
C4 C3 C2 113.4(2) . . ?
C3 C4 C4 129.2(2) . 5_668 ?
C3 C4 S1 111.50(17) . . ?
C4 C4 S1 119.3(2) 5_668 . ?
N1 C5 C1 178.9(3) . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        29.99
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.073


