# 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        'Mr Masaru Kato'
_publ_contact_author_email       'MASARU K@CHEM.SAITAMA-U.AC.JP'

_publ_section_title              
;
Anion Influence on Coordination Polymer Structures of
Silver(I) Complexes with 2-Methylisothiazol-3(2H)-one
;
loop_
_publ_author_name
'Masaru Kato'
'Takashi Fujihara'
'Akira Nagasawa'
'Daisaku Yano'

# Attachment 'agcmiclo4_OK.cif'

data_fuji_agcmi100
_database_code_depnum_ccdc_archive 'CCDC 673268'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            
;bis(5-chloro-2-methylisothiazol-3(2H)-one)silver(i)
perchlorate
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H16 Ag2 Cl6 N4 O12 S4'
_chemical_formula_sum            'C16 H16 Ag2 Cl6 N4 O12 S4'
_chemical_formula_weight         1013.05

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

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

_cell_length_a                   9.6984(6)
_cell_length_b                   13.2334(9)
_cell_length_c                   13.7678(9)
_cell_angle_alpha                103.273(2)
_cell_angle_beta                 109.719(2)
_cell_angle_gamma                95.579(2)
_cell_volume                     1589.25(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2033
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      24.76

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    2.117
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             992
_exptl_absorpt_coefficient_mu    2.061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6833
_exptl_absorpt_correction_T_max  0.8204
_exptl_absorpt_process_details   '(SADABS; Sheldrick 1996)'

_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  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean 8.366
_diffrn_standards_number         60
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  150
_diffrn_standards_decay_%        2
_diffrn_reflns_number            11716
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0752
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         27.89
_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.89
_diffrn_measured_fraction_theta_full 0.991
_reflns_number_total             7529
_reflns_number_gt                5382
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'SMART-W2K/NT (Bruekr, 2003)'
_computing_cell_refinement       SMART-W2K/NT
_computing_data_reduction        'SAINT-W2K/NT (Bruker, 2003)'
_computing_structure_solution    'SHELXTL-NT (Bruker, 2003)'
_computing_structure_refinement  SHELXL-NT
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXTL-NT

_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)+(0.0570P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7529
_refine_ls_number_parameters     404
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0576
_refine_ls_wR_factor_ref         0.1304
_refine_ls_wR_factor_gt          0.1172
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.911
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.146

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 -0.01331(5) 0.42809(4) 0.23171(3) 0.03123(13) Uani 1 1 d . . .
Ag2 Ag 0.0000 0.5000 0.0000 0.03141(16) Uani 1 2 d S . .
Ag3 Ag 0.0000 0.5000 0.5000 0.04015(19) Uani 1 2 d S . .
C1 C 0.1752(6) 0.3154(5) 0.0941(4) 0.0255(12) Uani 1 1 d . . .
C2 C 0.1274(6) 0.2085(5) 0.0908(4) 0.0292(13) Uani 1 1 d . . .
H2 H 0.0467 0.1864 0.1103 0.035 Uiso 1 1 calc R . .
C3 C 0.2094(6) 0.1434(5) 0.0573(4) 0.0298(13) Uani 1 1 d . . .
C4 C 0.3718(6) 0.4208(5) 0.0596(5) 0.0328(14) Uani 1 1 d . . .
H1A H 0.3110 0.4440 -0.0010 0.049 Uiso 1 1 calc R . .
H1B H 0.4665 0.4095 0.0522 0.049 Uiso 1 1 calc R . .
H1C H 0.3915 0.4751 0.1270 0.049 Uiso 1 1 calc R . .
C5 C -0.0707(6) 0.6734(4) 0.1860(4) 0.0248(12) Uani 1 1 d . . .
C6 C 0.0035(6) 0.7716(5) 0.1853(4) 0.0277(12) Uani 1 1 d . . .
H14 H 0.0783 0.7770 0.1556 0.033 Uiso 1 1 calc R . .
C7 C -0.0425(6) 0.8541(5) 0.2301(4) 0.0297(13) Uani 1 1 d . . .
C8 C -0.2711(7) 0.6106(5) 0.2480(5) 0.0405(15) Uani 1 1 d . . .
H16A H -0.2703 0.5409 0.2046 0.061 Uiso 1 1 calc R . .
H16B H -0.3730 0.6245 0.2257 0.061 Uiso 1 1 calc R . .
H16C H -0.2356 0.6122 0.3241 0.061 Uiso 1 1 calc R . .
C9 C 0.1712(6) 0.6782(5) 0.4168(4) 0.0274(12) Uani 1 1 d . . .
C10 C 0.1411(7) 0.7775(5) 0.4698(5) 0.0352(14) Uani 1 1 d . . .
H10 H 0.0669 0.7822 0.5005 0.042 Uiso 1 1 calc R . .
C11 C 0.2286(7) 0.8594(5) 0.4699(5) 0.0396(15) Uani 1 1 d . . .
C12 C 0.3408(7) 0.6183(6) 0.3240(5) 0.0445(17) Uani 1 1 d . . .
H12A H 0.3126 0.5501 0.3353 0.067 Uiso 1 1 calc R . .
H12B H 0.4498 0.6376 0.3503 0.067 Uiso 1 1 calc R . .
H12C H 0.2987 0.6130 0.2471 0.067 Uiso 1 1 calc R . .
C13 C -0.2622(6) 0.3080(5) 0.2971(4) 0.0261(12) Uani 1 1 d . . .
C14 C -0.2591(6) 0.2022(5) 0.2424(5) 0.0307(13) Uani 1 1 d . . .
H6 H -0.1861 0.1846 0.2129 0.037 Uiso 1 1 calc R . .
C15 C -0.3716(6) 0.1309(5) 0.2379(4) 0.0300(13) Uani 1 1 d . . .
C16 C -0.4221(7) 0.4030(5) 0.3795(5) 0.0377(15) Uani 1 1 d . . .
H8A H -0.3446 0.4369 0.4506 0.057 Uiso 1 1 calc R . .
H8B H -0.5174 0.3844 0.3872 0.057 Uiso 1 1 calc R . .
H8C H -0.4318 0.4519 0.3349 0.057 Uiso 1 1 calc R . .
Cl1 Cl 0.20076(18) 0.01141(13) 0.04372(14) 0.0435(4) Uani 1 1 d . . .
Cl2 Cl 0.0143(2) 0.98539(13) 0.24840(14) 0.0489(4) Uani 1 1 d . . .
Cl3 Cl 0.2356(3) 0.99077(15) 0.52233(16) 0.0698(6) Uani 1 1 d . . .
Cl4 Cl -0.41268(19) -0.00193(13) 0.18043(15) 0.0498(4) Uani 1 1 d . . .
Cl5 Cl 0.30670(15) 0.70617(11) 0.03344(11) 0.0279(3) Uani 1 1 d . . .
Cl6 Cl 0.20276(16) 0.29471(13) 0.41666(12) 0.0349(3) Uani 1 1 d . . .
N1 N 0.2916(5) 0.3218(4) 0.0608(4) 0.0247(10) Uani 1 1 d . . .
N2 N -0.1741(5) 0.6910(4) 0.2328(4) 0.0281(10) Uani 1 1 d . . .
N3 N 0.2838(5) 0.6984(4) 0.3819(4) 0.0309(11) Uani 1 1 d . . .
N4 N -0.3808(5) 0.3071(4) 0.3285(4) 0.0291(11) Uani 1 1 d . . .
O1 O 0.1234(4) 0.3955(3) 0.1221(3) 0.0299(9) Uani 1 1 d . . .
O2 O -0.0525(4) 0.5816(3) 0.1521(3) 0.0319(9) Uani 1 1 d . . .
O3 O 0.1057(5) 0.5865(3) 0.4011(3) 0.0353(10) Uani 1 1 d . . .
O4 O -0.1739(4) 0.3922(3) 0.3169(3) 0.0325(9) Uani 1 1 d . . .
O5 O 0.2249(5) 0.6514(4) 0.0808(4) 0.0586(14) Uani 1 1 d . . .
O6 O 0.2894(5) 0.6404(4) -0.0701(3) 0.0490(12) Uani 1 1 d . . .
O7 O 0.4592(5) 0.7306(5) 0.0999(4) 0.0743(19) Uani 1 1 d . . .
O8 O 0.2502(8) 0.7975(5) 0.0212(5) 0.096(2) Uani 1 1 d . . .
O9 O 0.1555(9) 0.3523(6) 0.4920(5) 0.104(3) Uani 1 1 d . . .
O10 O 0.2194(7) 0.3644(6) 0.3515(6) 0.093(2) Uani 1 1 d . . .
O11 O 0.3392(6) 0.2671(6) 0.4610(5) 0.090(2) Uani 1 1 d . . .
O12 O 0.0944(9) 0.2127(6) 0.3454(8) 0.145(4) Uani 1 1 d . . .
S1 S 0.34491(16) 0.20544(12) 0.02458(11) 0.0283(3) Uani 1 1 d . . .
S2 S -0.18048(17) 0.82046(12) 0.27626(12) 0.0331(3) Uani 1 1 d . . .
S3 S 0.35293(18) 0.82795(14) 0.40765(13) 0.0406(4) Uani 1 1 d . . .
S4 S -0.48541(16) 0.18639(12) 0.29819(12) 0.0316(3) Uani 1 1 d . . .


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 O4 2.318(4) . ?
Ag1 O1 2.320(4) . ?
Ag1 O2 2.522(4) . ?
Ag1 O3 2.575(4) . ?
Ag2 O2 2.366(4) 2_565 ?
Ag2 O2 2.366(4) . ?
Ag2 O1 2.490(4) . ?
Ag2 O1 2.490(4) 2_565 ?
Ag2 O5 2.549(5) . ?
Ag2 O5 2.549(5) 2_565 ?
Ag3 O3 2.376(4) . ?
Ag3 O3 2.376(4) 2_566 ?
Ag3 O4 2.499(4) 2_566 ?
Ag3 O4 2.499(4) . ?
Ag3 O9 2.587(7) . ?
Ag3 O9 2.587(7) 2_566 ?
C1 O1 1.254(6) . ?
C1 N1 1.357(7) . ?
C1 C2 1.430(8) . ?
C2 C3 1.337(8) . ?
C2 H2 0.9500 . ?
C3 Cl1 1.704(6) . ?
C3 S1 1.721(6) . ?
C4 N1 1.462(7) . ?
C4 H1A 0.9800 . ?
C4 H1B 0.9800 . ?
C4 H1C 0.9800 . ?
C5 O2 1.250(6) . ?
C5 N2 1.374(7) . ?
C5 C6 1.426(8) . ?
C6 C7 1.320(8) . ?
C6 H14 0.9500 . ?
C7 Cl2 1.705(6) . ?
C7 S2 1.727(6) . ?
C8 N2 1.449(7) . ?
C8 H16A 0.9800 . ?
C8 H16B 0.9800 . ?
C8 H16C 0.9800 . ?
C9 O3 1.250(7) . ?
C9 N3 1.360(7) . ?
C9 C10 1.457(8) . ?
C10 C11 1.310(9) . ?
C10 H10 0.9500 . ?
C11 Cl3 1.707(7) . ?
C11 S3 1.730(7) . ?
C12 N3 1.445(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 O4 1.252(7) . ?
C13 N4 1.359(7) . ?
C13 C14 1.438(8) . ?
C14 C15 1.346(8) . ?
C14 H6 0.9500 . ?
C15 Cl4 1.699(6) . ?
C15 S4 1.716(6) . ?
C16 N4 1.464(7) . ?
C16 H8A 0.9800 . ?
C16 H8B 0.9800 . ?
C16 H8C 0.9800 . ?
Cl5 O8 1.397(5) . ?
Cl5 O7 1.409(5) . ?
Cl5 O5 1.427(5) . ?
Cl5 O6 1.434(4) . ?
Cl6 O12 1.356(7) . ?
Cl6 O9 1.376(6) . ?
Cl6 O11 1.381(5) . ?
Cl6 O10 1.460(6) . ?
N1 S1 1.692(5) . ?
N2 S2 1.695(5) . ?
N3 S3 1.688(5) . ?
N4 S4 1.688(5) . ?

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
O4 Ag1 O1 158.43(14) . . ?
O4 Ag1 O2 114.87(13) . . ?
O1 Ag1 O2 81.27(13) . . ?
O4 Ag1 O3 82.56(13) . . ?
O1 Ag1 O3 115.92(13) . . ?
O2 Ag1 O3 78.65(12) . . ?
O2 Ag2 O2 179.999(1) 2_565 . ?
O2 Ag2 O1 98.94(13) 2_565 . ?
O2 Ag2 O1 81.06(13) . . ?
O2 Ag2 O1 81.06(13) 2_565 2_565 ?
O2 Ag2 O1 98.94(13) . 2_565 ?
O1 Ag2 O1 180.0 . 2_565 ?
O2 Ag2 O5 96.32(14) 2_565 . ?
O2 Ag2 O5 83.68(14) . . ?
O1 Ag2 O5 93.01(15) . . ?
O1 Ag2 O5 86.99(15) 2_565 . ?
O2 Ag2 O5 83.68(14) 2_565 2_565 ?
O2 Ag2 O5 96.32(14) . 2_565 ?
O1 Ag2 O5 86.98(15) . 2_565 ?
O1 Ag2 O5 93.01(15) 2_565 2_565 ?
O5 Ag2 O5 180.0 . 2_565 ?
O3 Ag3 O3 180.00(11) . 2_566 ?
O3 Ag3 O4 96.92(13) . 2_566 ?
O3 Ag3 O4 83.08(13) 2_566 2_566 ?
O3 Ag3 O4 83.08(13) . . ?
O3 Ag3 O4 96.92(13) 2_566 . ?
O4 Ag3 O4 180.0 2_566 . ?
O3 Ag3 O9 93.4(2) . . ?
O3 Ag3 O9 86.6(2) 2_566 . ?
O4 Ag3 O9 94.11(19) 2_566 . ?
O4 Ag3 O9 85.89(19) . . ?
O3 Ag3 O9 86.6(2) . 2_566 ?
O3 Ag3 O9 93.4(2) 2_566 2_566 ?
O4 Ag3 O9 85.89(19) 2_566 2_566 ?
O4 Ag3 O9 94.11(19) . 2_566 ?
O9 Ag3 O9 179.998(2) . 2_566 ?
O1 C1 N1 121.4(5) . . ?
O1 C1 C2 128.6(5) . . ?
N1 C1 C2 110.1(5) . . ?
C3 C2 C1 112.2(5) . . ?
C3 C2 H2 123.9 . . ?
C1 C2 H2 123.9 . . ?
C2 C3 Cl1 130.1(5) . . ?
C2 C3 S1 113.4(5) . . ?
Cl1 C3 S1 116.5(3) . . ?
N1 C4 H1A 109.5 . . ?
N1 C4 H1B 109.5 . . ?
H1A C4 H1B 109.5 . . ?
N1 C4 H1C 109.5 . . ?
H1A C4 H1C 109.5 . . ?
H1B C4 H1C 109.5 . . ?
O2 C5 N2 120.6(5) . . ?
O2 C5 C6 129.5(5) . . ?
N2 C5 C6 109.9(5) . . ?
C7 C6 C5 113.1(5) . . ?
C7 C6 H14 123.5 . . ?
C5 C6 H14 123.5 . . ?
C6 C7 Cl2 129.7(5) . . ?
C6 C7 S2 113.4(5) . . ?
Cl2 C7 S2 116.9(3) . . ?
N2 C8 H16A 109.5 . . ?
N2 C8 H16B 109.5 . . ?
H16A C8 H16B 109.5 . . ?
N2 C8 H16C 109.5 . . ?
H16A C8 H16C 109.5 . . ?
H16B C8 H16C 109.5 . . ?
O3 C9 N3 122.5(5) . . ?
O3 C9 C10 127.8(6) . . ?
N3 C9 C10 109.7(5) . . ?
C11 C10 C9 111.8(6) . . ?
C11 C10 H10 124.1 . . ?
C9 C10 H10 124.1 . . ?
C10 C11 Cl3 129.0(6) . . ?
C10 C11 S3 114.4(5) . . ?
Cl3 C11 S3 116.6(4) . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O4 C13 N4 121.2(5) . . ?
O4 C13 C14 129.0(5) . . ?
N4 C13 C14 109.8(5) . . ?
C15 C14 C13 112.1(5) . . ?
C15 C14 H6 123.9 . . ?
C13 C14 H6 123.9 . . ?
C14 C15 Cl4 128.5(5) . . ?
C14 C15 S4 113.2(5) . . ?
Cl4 C15 S4 118.3(4) . . ?
N4 C16 H8A 109.5 . . ?
N4 C16 H8B 109.5 . . ?
H8A C16 H8B 109.5 . . ?
N4 C16 H8C 109.5 . . ?
H8A C16 H8C 109.5 . . ?
H8B C16 H8C 109.5 . . ?
O8 Cl5 O7 111.4(4) . . ?
O8 Cl5 O5 108.5(4) . . ?
O7 Cl5 O5 109.1(3) . . ?
O8 Cl5 O6 109.2(3) . . ?
O7 Cl5 O6 108.8(3) . . ?
O5 Cl5 O6 109.9(3) . . ?
O12 Cl6 O9 111.6(5) . . ?
O12 Cl6 O11 114.1(5) . . ?
O9 Cl6 O11 113.4(4) . . ?
O12 Cl6 O10 103.4(5) . . ?
O9 Cl6 O10 105.3(4) . . ?
O11 Cl6 O10 107.9(4) . . ?
C1 N1 C4 124.1(5) . . ?
C1 N1 S1 114.8(4) . . ?
C4 N1 S1 121.1(4) . . ?
C5 N2 C8 126.0(5) . . ?
C5 N2 S2 113.9(4) . . ?
C8 N2 S2 120.0(4) . . ?
C9 N3 C12 124.6(5) . . ?
C9 N3 S3 114.9(4) . . ?
C12 N3 S3 120.5(4) . . ?
C13 N4 C16 123.5(5) . . ?
C13 N4 S4 115.0(4) . . ?
C16 N4 S4 121.4(4) . . ?
C1 O1 Ag1 130.4(4) . . ?
C1 O1 Ag2 124.5(3) . . ?
Ag1 O1 Ag2 95.77(13) . . ?
C5 O2 Ag2 131.6(4) . . ?
C5 O2 Ag1 133.9(3) . . ?
Ag2 O2 Ag1 93.77(13) . . ?
C9 O3 Ag3 134.9(4) . . ?
C9 O3 Ag1 132.6(3) . . ?
Ag3 O3 Ag1 91.54(14) . . ?
C13 O4 Ag1 128.3(4) . . ?
C13 O4 Ag3 125.2(3) . . ?
Ag1 O4 Ag3 94.91(13) . . ?
Cl5 O5 Ag2 132.3(3) . . ?
Cl6 O9 Ag3 135.9(4) . . ?
N1 S1 C3 89.4(3) . . ?
N2 S2 C7 89.7(3) . . ?
N3 S3 C11 89.3(3) . . ?
N4 S4 C15 89.9(3) . . ?

_geom_special_details            
;
Distance SDEV

2.6492 (0.0061) Ag1 - O10
3.5703 (0.0005) Ag1 - Ag2
3.5506 (0.0005) Ag1 - Ag3
2.8806 (0.0057) Cl1 - O8_$1
2.9045 (0.0073) Cl2 - O12_$2
;


# Attachment 'AgmiNO3_OK.cif'

data_kato_org5100
_database_code_depnum_ccdc_archive 'CCDC 673269'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            
'bis(2-methylisothiazol-3(2H)-one)silver(i) nitrate'
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H5 Ag2 N3 O7 S'
_chemical_formula_sum            'C4 H5 Ag2 N3 O7 S'
_chemical_formula_weight         454.91

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   9.4051(8)
_cell_length_b                   10.6733(10)
_cell_length_c                   10.0219(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.482(2)
_cell_angle_gamma                90.00
_cell_volume                     997.47(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1736
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      26.80

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    3.029
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             864
_exptl_absorpt_coefficient_mu    4.166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6348
_exptl_absorpt_correction_T_max  0.7056
_exptl_absorpt_process_details   '(SADABS; Sheldrick 1996)'

_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  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'π and ω'
_diffrn_detector_area_resol_mean 8.366
_diffrn_standards_number         48
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  150
_diffrn_standards_decay_%        0
_diffrn_reflns_number            7093
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.79
_diffrn_reflns_theta_max         27.88
_reflns_number_total             2373
_reflns_number_gt                2017
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'SMART-W2K/NT (Bruker, 2003)'
_computing_cell_refinement       SMART-W2K/NT
_computing_data_reduction        'SAINT-W2K/NT (Bruker, 2003)'
_computing_structure_solution    'SHELXTL-NT (Bruker, 2003)'
_computing_structure_refinement  SHELXTL-NT
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXTL-NT

_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)+(0.0349P)²+0.2995P] 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         2373
_refine_ls_number_parameters     155
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.0803
_refine_ls_wR_factor_gt          0.0768
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_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 0.36592(4) -0.09299(4) 0.43611(4) 0.02657(13) Uani 1 1 d . . .
Ag2 Ag 0.24242(4) 0.21992(4) 0.57801(4) 0.02620(13) Uani 1 1 d . . .
C1 C 0.4010(5) 0.1747(5) 0.2933(5) 0.0187(10) Uani 1 1 d . . .
C2 C 0.3750(5) 0.1108(5) 0.1651(5) 0.0211(10) Uani 1 1 d . . .
H2 H 0.3558 0.0236 0.1564 0.025 Uiso 1 1 calc R . .
C3 C 0.3807(5) 0.1869(5) 0.0605(5) 0.0228(11) Uani 1 1 d . . .
H3 H 0.3654 0.1606 -0.0307 0.027 Uiso 1 1 calc R . .
C4 C 0.4644(6) 0.3866(4) 0.3812(5) 0.0234(11) Uani 1 1 d . . .
H4A H 0.3906 0.3885 0.4417 0.035 Uiso 1 1 calc R . .
H4B H 0.4738 0.4701 0.3425 0.035 Uiso 1 1 calc R . .
H4C H 0.5563 0.3617 0.4318 0.035 Uiso 1 1 calc R . .
N1 N 0.4239(4) 0.2972(4) 0.2739(4) 0.0194(9) Uani 1 1 d . . .
N2 N 0.4328(4) -0.2760(4) 0.2059(4) 0.0204(9) Uani 1 1 d . . .
N3 N 0.2819(4) -0.0664(4) 0.7349(4) 0.0227(9) Uani 1 1 d . . .
O1 O 0.4005(4) 0.1276(3) 0.4093(3) 0.0207(7) Uani 1 1 d . . .
O2 O 0.4707(4) -0.2596(4) 0.3305(3) 0.0298(9) Uani 1 1 d . . .
O3 O 0.4600(4) -0.3758(3) 0.1529(4) 0.0304(9) Uani 1 1 d . . .
O4 O 0.3665(4) -0.1915(3) 0.1368(4) 0.0269(8) Uani 1 1 d . . .
O5 O 0.3007(5) 0.0061(4) 0.6395(4) 0.0393(10) Uani 1 1 d . . .
O6 O 0.2631(4) -0.0271(4) 0.8454(4) 0.0354(9) Uani 1 1 d . . .
O7 O 0.2837(4) -0.1818(3) 0.7111(4) 0.0268(8) Uani 1 1 d . . .
S1 S 0.41946(14) 0.33968(12) 0.11106(12) 0.0225(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 O2 2.351(4) . ?
Ag1 O1 2.396(3) . ?
Ag1 O5 2.444(4) . ?
Ag1 O1 2.545(3) 3_656 ?
Ag1 S1 2.7592(14) 2_545 ?
Ag1 Ag1 3.3316(8) 3_656 ?
Ag2 O7 2.401(4) 2_556 ?
Ag2 O5 2.409(4) . ?
Ag2 O4 2.450(4) 2 ?
Ag2 O1 2.588(3) . ?
C1 O1 1.267(6) . ?
C1 N1 1.343(6) . ?
C1 C2 1.446(7) . ?
C2 C3 1.333(7) . ?
C2 H2 0.9500 . ?
C3 S1 1.732(5) . ?
C3 H3 0.9500 . ?
C4 N1 1.452(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N1 S1 1.689(4) . ?
N2 O3 1.232(5) . ?
N2 O4 1.253(5) . ?
N2 O2 1.265(5) . ?
N3 O6 1.219(5) . ?
N3 O7 1.255(5) . ?
N3 O5 1.260(5) . ?
O1 Ag1 2.545(3) 3_656 ?
O4 Ag2 2.450(4) 2_545 ?
O7 Ag2 2.401(4) 2_546 ?
S1 Ag1 2.7593(14) 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
O2 Ag1 O1 128.42(12) . . ?
O2 Ag1 O5 150.26(12) . . ?
O1 Ag1 O5 73.81(12) . . ?
O2 Ag1 O1 77.60(12) . 3_656 ?
O1 Ag1 O1 95.27(10) . 3_656 ?
O5 Ag1 O1 81.11(13) . 3_656 ?
O2 Ag1 S1 100.45(10) . 2_545 ?
O1 Ag1 S1 112.33(9) . 2_545 ?
O5 Ag1 S1 84.91(11) . 2_545 ?
O1 Ag1 S1 144.07(8) 3_656 2_545 ?
O2 Ag1 Ag1 106.43(9) . 3_656 ?
O1 Ag1 Ag1 49.52(8) . 3_656 ?
O5 Ag1 Ag1 71.42(11) . 3_656 ?
O1 Ag1 Ag1 45.75(7) 3_656 3_656 ?
S1 Ag1 Ag1 153.10(3) 2_545 3_656 ?
O7 Ag2 O5 103.58(13) 2_556 . ?
O7 Ag2 O4 121.74(12) 2_556 2 ?
O5 Ag2 O4 130.21(13) . 2 ?
O7 Ag2 O1 151.05(11) 2_556 . ?
O5 Ag2 O1 71.05(12) . . ?
O4 Ag2 O1 77.45(11) 2 . ?
O1 C1 N1 122.6(4) . . ?
O1 C1 C2 127.4(5) . . ?
N1 C1 C2 110.0(4) . . ?
C3 C2 C1 113.1(5) . . ?
C3 C2 H2 123.5 . . ?
C1 C2 H2 123.5 . . ?
C2 C3 S1 111.9(4) . . ?
C2 C3 H3 124.1 . . ?
S1 C3 H3 124.1 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 N1 C4 124.4(4) . . ?
C1 N1 S1 114.6(3) . . ?
C4 N1 S1 120.7(3) . . ?
O3 N2 O4 120.0(4) . . ?
O3 N2 O2 119.8(4) . . ?
O4 N2 O2 120.2(4) . . ?
O6 N3 O7 121.2(4) . . ?
O6 N3 O5 121.9(5) . . ?
O7 N3 O5 116.9(4) . . ?
C1 O1 Ag1 120.6(3) . . ?
C1 O1 Ag1 120.7(3) . 3_656 ?
Ag1 O1 Ag1 84.73(10) . 3_656 ?
C1 O1 Ag2 121.3(3) . . ?
Ag1 O1 Ag2 101.70(12) . . ?
Ag1 O1 Ag2 100.43(11) 3_656 . ?
N2 O2 Ag1 117.9(3) . . ?
N2 O4 Ag2 109.2(3) . 2_545 ?
N3 O5 Ag2 136.6(3) . . ?
N3 O5 Ag1 116.2(3) . . ?
Ag2 O5 Ag1 105.67(14) . . ?
N3 O7 Ag2 104.8(3) . 2_546 ?
N1 S1 C3 90.4(2) . . ?
N1 S1 Ag1 97.86(14) . 2 ?
C3 S1 Ag1 91.85(18) . 2 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 179.0(5) . . . . ?
N1 C1 C2 C3 0.4(6) . . . . ?
C1 C2 C3 S1 0.5(6) . . . . ?
O1 C1 N1 C4 6.4(7) . . . . ?
C2 C1 N1 C4 -174.9(4) . . . . ?
O1 C1 N1 S1 -179.9(4) . . . . ?
C2 C1 N1 S1 -1.2(5) . . . . ?
N1 C1 O1 Ag1 -178.1(3) . . . . ?
C2 C1 O1 Ag1 3.5(6) . . . . ?
N1 C1 O1 Ag1 -75.0(5) . . . 3_656 ?
C2 C1 O1 Ag1 106.6(5) . . . 3_656 ?
N1 C1 O1 Ag2 52.4(6) . . . . ?
C2 C1 O1 Ag2 -126.0(4) . . . . ?
O2 Ag1 O1 C1 44.4(4) . . . . ?
O5 Ag1 O1 C1 -158.1(4) . . . . ?
O1 Ag1 O1 C1 122.8(4) 3_656 . . . ?
S1 Ag1 O1 C1 -80.8(3) 2_545 . . . ?
Ag1 Ag1 O1 C1 122.8(4) 3_656 . . . ?
O2 Ag1 O1 Ag1 -78.34(15) . . . 3_656 ?
O5 Ag1 O1 Ag1 79.14(13) . . . 3_656 ?
O1 Ag1 O1 Ag1 0.0 3_656 . . 3_656 ?
S1 Ag1 O1 Ag1 156.49(5) 2_545 . . 3_656 ?
O2 Ag1 O1 Ag2 -177.93(11) . . . . ?
O5 Ag1 O1 Ag2 -20.45(13) . . . . ?
O1 Ag1 O1 Ag2 -99.59(12) 3_656 . . . ?
S1 Ag1 O1 Ag2 56.89(11) 2_545 . . . ?
Ag1 Ag1 O1 Ag2 -99.59(12) 3_656 . . . ?
O7 Ag2 O1 C1 -117.8(4) 2_556 . . . ?
O5 Ag2 O1 C1 158.4(4) . . . . ?
O4 Ag2 O1 C1 17.5(3) 2 . . . ?
O7 Ag2 O1 Ag1 104.9(2) 2_556 . . . ?
O5 Ag2 O1 Ag1 21.10(14) . . . . ?
O4 Ag2 O1 Ag1 -119.76(13) 2 . . . ?
O7 Ag2 O1 Ag1 18.2(3) 2_556 . . 3_656 ?
O5 Ag2 O1 Ag1 -65.62(14) . . . 3_656 ?
O4 Ag2 O1 Ag1 153.52(13) 2 . . 3_656 ?
O3 N2 O2 Ag1 -164.4(3) . . . . ?
O4 N2 O2 Ag1 15.0(5) . . . . ?
O1 Ag1 O2 N2 -69.7(4) . . . . ?
O5 Ag1 O2 N2 158.2(3) . . . . ?
O1 Ag1 O2 N2 -156.5(3) 3_656 . . . ?
S1 Ag1 O2 N2 60.1(3) 2_545 . . . ?
Ag1 Ag1 O2 N2 -120.6(3) 3_656 . . . ?
O3 N2 O4 Ag2 14.8(5) . . . 2_545 ?
O2 N2 O4 Ag2 -164.6(3) . . . 2_545 ?
O6 N3 O5 Ag2 -23.8(8) . . . . ?
O7 N3 O5 Ag2 156.3(4) . . . . ?
O6 N3 O5 Ag1 172.6(4) . . . . ?
O7 N3 O5 Ag1 -7.3(6) . . . . ?
O7 Ag2 O5 N3 23.9(5) 2_556 . . . ?
O4 Ag2 O5 N3 -132.0(5) 2 . . . ?
O1 Ag2 O5 N3 174.3(6) . . . . ?
O7 Ag2 O5 Ag1 -171.37(14) 2_556 . . . ?
O4 Ag2 O5 Ag1 32.7(2) 2 . . . ?
O1 Ag2 O5 Ag1 -21.04(13) . . . . ?
O2 Ag1 O5 N3 -26.4(6) . . . . ?
O1 Ag1 O5 N3 -169.2(4) . . . . ?
O1 Ag1 O5 N3 -71.0(4) 3_656 . . . ?
S1 Ag1 O5 N3 75.8(4) 2_545 . . . ?
Ag1 Ag1 O5 N3 -117.2(4) 3_656 . . . ?
O2 Ag1 O5 Ag2 165.2(2) . . . . ?
O1 Ag1 O5 Ag2 22.45(14) . . . . ?
O1 Ag1 O5 Ag2 120.62(17) 3_656 . . . ?
S1 Ag1 O5 Ag2 -92.58(15) 2_545 . . . ?
Ag1 Ag1 O5 Ag2 74.45(14) 3_656 . . . ?
O6 N3 O7 Ag2 -3.0(5) . . . 2_546 ?
O5 N3 O7 Ag2 176.9(4) . . . 2_546 ?
C1 N1 S1 C3 1.3(4) . . . . ?
C4 N1 S1 C3 175.3(4) . . . . ?
C1 N1 S1 Ag1 93.2(3) . . . 2 ?
C4 N1 S1 Ag1 -92.8(4) . . . 2 ?
C2 C3 S1 N1 -1.0(4) . . . . ?
C2 C3 S1 Ag1 -98.9(4) . . . 2 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.88
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.163

# Attachment 'AgmiNO3_OK.cif'

data_agclo4
_database_code_depnum_ccdc_archive 'CCDC 673270'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            
'bis(2-methylisothiazol-3(2H)-one)silver(i) perchlorate'
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H10 Ag Cl N2 O6 S2'
_chemical_formula_sum            'C8 H10 Ag Cl N2 O6 S2'
_chemical_formula_weight         437.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           Monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   14.0018(10)
_cell_length_b                   21.6139(15)
_cell_length_c                   9.7482(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.892(2)
_cell_angle_gamma                90.00
_cell_volume                     2756.2(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3204
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      27.50

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    2.109
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1728
_exptl_absorpt_coefficient_mu    1.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4689
_exptl_absorpt_correction_T_max  0.7967
_exptl_absorpt_process_details   '(SADABS; Sheldrick 1996)'

_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  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean 8.366
_diffrn_standards_number         98
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  150
_diffrn_standards_decay_%        0
_diffrn_reflns_number            9825
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         27.88
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.88
_diffrn_measured_fraction_theta_full 0.999
_reflns_number_total             3288
_reflns_number_gt                2853
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'SMART-W2K/NT (Bruker, 2003)'
_computing_cell_refinement       SMART-W2K/NT
_computing_data_reduction        'SAINT-W2K/NT (Bruker, 2003)'
_computing_structure_solution    'SHELXTL-NT (Bruker, 2003)'
_computing_structure_refinement  SHELXTL-NT
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXTL-NT

_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)+(0.0672P)²+26.2350P] 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         3288
_refine_ls_number_parameters     185
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.1433
_refine_ls_wR_factor_gt          0.1375
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         3.228
_refine_diff_density_min         -1.392
_refine_diff_density_rms         0.156

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 0.20758(3) 0.2500 0.02967(17) Uani 1 2 d S . .
Ag2 Ag 0.2500 0.2500 0.5000 0.0495(2) Uani 1 2 d S . .
C1 C 0.1029(4) 0.1400(3) 0.5644(7) 0.0391(13) Uani 1 1 d . . .
C2 C 0.0903(5) 0.0770(3) 0.5045(8) 0.0452(15) Uani 1 1 d . . .
H2 H 0.0688 0.0684 0.4024 0.054 Uiso 1 1 calc R . .
C3 C 0.1112(5) 0.0346(3) 0.6036(9) 0.0569(19) Uani 1 1 d . . .
H3 H 0.1091 -0.0084 0.5827 0.068 Uiso 1 1 calc R . .
C4 C 0.1471(6) 0.1897(4) 0.8055(9) 0.062(2) Uani 1 1 d . . .
H4A H 0.1898 0.2194 0.7773 0.093 Uiso 1 1 calc R . .
H4B H 0.1824 0.1768 0.9075 0.093 Uiso 1 1 calc R . .
H4C H 0.0819 0.2093 0.7961 0.093 Uiso 1 1 calc R . .
C5 C 0.1156(3) 0.3480(2) 0.2423(6) 0.0262(10) Uani 1 1 d . . .
C6 C 0.1393(4) 0.4054(3) 0.3230(6) 0.0308(11) Uani 1 1 d . . .
H6 H 0.1670 0.4077 0.4271 0.037 Uiso 1 1 calc R . .
C7 C 0.1183(5) 0.4549(3) 0.2354(7) 0.0371(12) Uani 1 1 d . . .
H7 H 0.1292 0.4963 0.2707 0.044 Uiso 1 1 calc R . .
C8 C 0.0447(6) 0.3137(3) -0.0188(7) 0.0454(15) Uani 1 1 d . . .
H8A H 0.0623 0.2726 0.0258 0.068 Uiso 1 1 calc R . .
H8B H 0.0789 0.3203 -0.0895 0.068 Uiso 1 1 calc R . .
H8C H -0.0295 0.3165 -0.0694 0.068 Uiso 1 1 calc R . .
Cl1 Cl 0.23526(11) 0.12288(7) 0.22885(16) 0.0385(3) Uani 1 1 d . . .
N1 N 0.1279(4) 0.1355(3) 0.7092(6) 0.0445(12) Uani 1 1 d . . .
N2 N 0.0777(3) 0.3607(2) 0.0951(5) 0.0278(9) Uani 1 1 d . . .
O1 O 0.0954(3) 0.19003(18) 0.4963(4) 0.0408(10) Uani 1 1 d . . .
O2 O 0.1264(3) 0.29397(18) 0.2903(4) 0.0368(9) Uani 1 1 d . . .
O6 O 0.2873(5) 0.1703(3) 0.3255(9) 0.097(2) Uani 1 1 d . . .
O11 O 0.2391(7) 0.0692(3) 0.3174(7) 0.092(2) Uani 1 1 d . . .
O12 O 0.2833(6) 0.1075(4) 0.1291(8) 0.095(2) Uani 1 1 d . . .
O13 O 0.1332(4) 0.1394(4) 0.1523(7) 0.089(2) Uani 1 1 d . . .
S1 S 0.14346(13) 0.06436(9) 0.7789(2) 0.0550(5) Uani 1 1 d . . .
S2 S 0.06978(12) 0.43618(6) 0.05336(16) 0.0350(3) Uani 1 1 d . . .


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 O1 2.325(4) 2 ?
Ag1 O1 2.325(4) . ?
Ag1 O2 2.506(4) 2 ?
Ag1 O2 2.506(4) . ?
Ag2 O2 2.356(4) 7_556 ?
Ag2 O2 2.356(4) . ?
Ag2 O1 2.513(4) 7_556 ?
Ag2 O1 2.513(4) . ?
C1 O1 1.253(7) . ?
C1 N1 1.331(8) . ?
C1 C2 1.467(9) . ?
C2 C3 1.288(10) . ?
C2 H2 0.9500 . ?
C3 S1 1.727(8) . ?
C3 H3 0.9500 . ?
C4 N1 1.465(9) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 O2 1.247(6) . ?
C5 N2 1.369(7) . ?
C5 C6 1.443(7) . ?
C6 C7 1.335(8) . ?
C6 H6 0.9500 . ?
C7 S2 1.708(6) . ?
C7 H7 0.9500 . ?
C8 N2 1.453(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
Cl1 O13 1.402(6) . ?
Cl1 O12 1.405(6) . ?
Cl1 O6 1.406(6) . ?
Cl1 O11 1.435(7) . ?
N1 S1 1.664(6) . ?
N2 S2 1.676(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ag1 O1 161.2(2) 2 . ?
O1 Ag1 O2 81.15(13) 2 2 ?
O1 Ag1 O2 113.39(15) . 2 ?
O1 Ag1 O2 113.39(15) 2 . ?
O1 Ag1 O2 81.15(13) . . ?
O2 Ag1 O2 83.65(18) 2 . ?
O2 Ag2 O2 180.0 7_556 . ?
O2 Ag2 O1 80.40(13) 7_556 7_556 ?
O2 Ag2 O1 99.60(13) . 7_556 ?
O2 Ag2 O1 99.60(13) 7_556 . ?
O2 Ag2 O1 80.40(13) . . ?
O1 Ag2 O1 180.0 7_556 . ?
O1 C1 N1 124.5(6) . . ?
O1 C1 C2 127.9(6) . . ?
N1 C1 C2 107.6(6) . . ?
C3 C2 C1 113.5(7) . . ?
C3 C2 H2 123.3 . . ?
C1 C2 H2 123.3 . . ?
C2 C3 S1 112.8(6) . . ?
C2 C3 H3 123.6 . . ?
S1 C3 H3 123.6 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2 C5 N2 122.1(5) . . ?
O2 C5 C6 128.8(5) . . ?
N2 C5 C6 109.0(4) . . ?
C7 C6 C5 112.7(5) . . ?
C7 C6 H6 123.6 . . ?
C5 C6 H6 123.6 . . ?
C6 C7 S2 112.9(4) . . ?
C6 C7 H7 123.5 . . ?
S2 C7 H7 123.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O13 Cl1 O12 109.9(4) . . ?
O13 Cl1 O6 111.0(4) . . ?
O12 Cl1 O6 112.0(5) . . ?
O13 Cl1 O11 109.8(5) . . ?
O12 Cl1 O11 107.5(4) . . ?
O6 Cl1 O11 106.6(5) . . ?
C1 N1 C4 122.6(6) . . ?
C1 N1 S1 116.6(5) . . ?
C4 N1 S1 120.7(5) . . ?
C5 N2 C8 124.0(5) . . ?
C5 N2 S2 114.7(4) . . ?
C8 N2 S2 121.3(4) . . ?
C1 O1 Ag1 126.7(4) . . ?
C1 O1 Ag2 121.8(4) . . ?
Ag1 O1 Ag2 96.04(15) . . ?
C5 O2 Ag2 131.1(3) . . ?
C5 O2 Ag1 130.9(3) . . ?
Ag2 O2 Ag1 95.43(13) . . ?
N1 S1 C3 89.4(3) . . ?
N2 S2 C7 90.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 174.5(6) . . . . ?
N1 C1 C2 C3 -3.5(8) . . . . ?
C1 C2 C3 S1 2.4(8) . . . . ?
O2 C5 C6 C7 179.6(5) . . . . ?
N2 C5 C6 C7 0.3(6) . . . . ?
C5 C6 C7 S2 -0.2(6) . . . . ?
O1 C1 N1 C4 1.6(10) . . . . ?
C2 C1 N1 C4 179.6(6) . . . . ?
O1 C1 N1 S1 -174.9(5) . . . . ?
C2 C1 N1 S1 3.2(6) . . . . ?
O2 C5 N2 C8 1.4(8) . . . . ?
C6 C5 N2 C8 -179.3(5) . . . . ?
O2 C5 N2 S2 -179.6(4) . . . . ?
C6 C5 N2 S2 -0.3(5) . . . . ?
N1 C1 O1 Ag1 -156.4(4) . . . . ?
C2 C1 O1 Ag1 25.9(9) . . . . ?
N1 C1 O1 Ag2 75.5(7) . . . . ?
C2 C1 O1 Ag2 -102.1(6) . . . . ?
O1 Ag1 O1 C1 -14.8(5) 2 . . . ?
O2 Ag1 O1 C1 123.9(5) 2 . . . ?
O2 Ag1 O1 C1 -157.0(5) . . . . ?
O1 Ag1 O1 Ag2 122.91(13) 2 . . . ?
O2 Ag1 O1 Ag2 -98.39(16) 2 . . . ?
O2 Ag1 O1 Ag2 -19.30(14) . . . . ?
O2 Ag2 O1 C1 -18.8(5) 7_556 . . . ?
O2 Ag2 O1 C1 161.2(5) . . . . ?
O1 Ag2 O1 C1 20.8(5) 7_556 . . . ?
O2 Ag2 O1 Ag1 -159.38(15) 7_556 . . . ?
O2 Ag2 O1 Ag1 20.62(15) . . . . ?
O1 Ag2 O1 Ag1 -119.76(19) 7_556 . . . ?
N2 C5 O2 Ag2 146.3(4) . . . . ?
C6 C5 O2 Ag2 -32.9(8) . . . . ?
N2 C5 O2 Ag1 -56.9(7) . . . . ?
C6 C5 O2 Ag1 123.9(5) . . . . ?
O2 Ag2 O2 C5 13(42) 7_556 . . . ?
O1 Ag2 O2 C5 -36.5(5) 7_556 . . . ?
O1 Ag2 O2 C5 143.5(5) . . . . ?
O2 Ag2 O2 Ag1 -150(41) 7_556 . . . ?
O1 Ag2 O2 Ag1 160.95(14) 7_556 . . . ?
O1 Ag2 O2 Ag1 -19.05(14) . . . . ?
O1 Ag1 O2 C5 50.4(5) 2 . . . ?
O1 Ag1 O2 C5 -142.0(5) . . . . ?
O2 Ag1 O2 C5 -27.1(4) 2 . . . ?
O1 Ag1 O2 Ag2 -146.98(14) 2 . . . ?
O1 Ag1 O2 Ag2 20.61(16) . . . . ?
O2 Ag1 O2 Ag2 135.5(2) 2 . . . ?
C1 N1 S1 C3 -1.7(5) . . . . ?
C4 N1 S1 C3 -178.3(5) . . . . ?
C2 C3 S1 N1 -0.5(6) . . . . ?
C5 N2 S2 C7 0.2(4) . . . . ?
C8 N2 S2 C7 179.2(5) . . . . ?
C6 C7 S2 N2 0.0(5) . . . . ?

_geom_special_details            
;
Distance SDEV

3.5984 (0.0003) Ag1 - Ag2

Least-squares planes (x,y,z in crystal coordinates) and deviations from them
(* indicates atom used to define plane)

- 13.9412 (0.0033) x - 0.2295 (0.0652) y + 2.6207 (0.0215) z = 0.0302 (0.0171)

* -0.0181 (0.0036) C1
* 0.0150 (0.0043) C2
* -0.0068 (0.0040) C3
* -0.0038 (0.0029) S1
* 0.0137 (0.0033) N1

Rms deviation of fitted atoms = 0.0127

13.9934 (0.0016) x - 0.5852 (0.0505) y - 3.6707 (0.0173) z = 0.5258 (0.0215)

Angle to previous plane (with approximate esd) = 6.88 ( 0.04 )

* -0.0017 (0.0030) C5
* 0.0013 (0.0034) C6
* -0.0004 (0.0032) C7
* -0.0005 (0.0024) S2
* 0.0014 (0.0027) N2

Rms deviation of fitted atoms = 0.0012

;


# Attachment 'AgmiSbF6_OK.cif'

data_agsbf6
_database_code_depnum_ccdc_archive 'CCDC 673271'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            
;bis(2-methylisothiazol-3(2H)-one)silver(i)
hexafluoroantimonate
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H10 Ag F6 N2 O2 S2 Sb'
_chemical_formula_sum            'C8 H10 Ag F6 N2 O2 S2 Sb'
_chemical_formula_weight         573.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   14.633(3)
_cell_length_b                   22.429(5)
_cell_length_c                   10.935(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.46(3)
_cell_angle_gamma                90.00
_cell_volume                     3213.0(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3314
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      27.17

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    2.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2176
_exptl_absorpt_coefficient_mu    3.226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3444
_exptl_absorpt_correction_T_max  0.5944
_exptl_absorpt_process_details   '(SADABS; Sheldrick 1996)'

_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  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean 8.336
_diffrn_standards_number         120
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  150
_diffrn_standards_decay_%        0
_diffrn_reflns_number            11696
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         27.91
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.91
_diffrn_measured_fraction_theta_full 0.999
_reflns_number_total             3861
_reflns_number_gt                3188
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'SMART-W2K/NT (Bruker, 2003)'
_computing_cell_refinement       SMART-W2K/NT
_computing_data_reduction        'SAINT-W2K/NT (Bruker, 2003)'
_computing_structure_solution    'SHELXTL-NT (Bruker, 2003)'
_computing_structure_refinement  SHELXTL-NT
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXTL-NT

_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)+(0.0633P)²+12.3823P] 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         3861
_refine_ls_number_parameters     239
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1284
_refine_ls_wR_factor_gt          0.1214
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         1.353
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.145

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 0.0000 0.0484(2) Uani 1 2 d S . .
Ag2 Ag 0.5000 0.78344(3) 0.2500 0.04404(18) Uani 1 2 d S . .
C1 C 0.3811(4) 0.6545(3) 0.2423(7) 0.0435(13) Uani 1 1 d . . .
C2 C 0.3594(5) 0.5998(3) 0.1653(8) 0.0574(17) Uani 1 1 d . . .
H2 H 0.3350 0.5980 0.0690 0.069 Uiso 1 1 calc R . .
C3 C 0.3775(7) 0.5526(3) 0.2442(11) 0.082(3) Uani 1 1 d . . .
H3 H 0.3658 0.5131 0.2094 0.099 Uiso 1 1 calc R . .
C4 C 0.4461(6) 0.6861(4) 0.4831(7) 0.066(2) Uani 1 1 d . . .
H4A H 0.4997 0.7111 0.4793 0.099 Uiso 1 1 calc R . .
H4B H 0.4722 0.6668 0.5727 0.099 Uiso 1 1 calc R . .
H4C H 0.3871 0.7110 0.4687 0.099 Uiso 1 1 calc R . .
C5 C 0.3912(5) 0.8501(3) -0.0413(8) 0.062(2) Uani 1 1 d . . .
C6A C 0.3643(13) 0.8141(9) -0.188(2) 0.058(5) Uani 0.502(19) 1 d P A 2
C7A C 0.3698(14) 0.8509(12) -0.278(2) 0.084(7) Uani 0.502(19) 1 d P A 2
C8A C 0.4165(17) 0.9404(10) 0.044(3) 0.071(7) Uani 0.502(19) 1 d P A 2
C6B C 0.4038(11) 0.9130(7) 0.0407(18) 0.040(4) Uani 0.498(19) 1 d P A 1
C7B C 0.3893(10) 0.9589(6) -0.0456(18) 0.048(4) Uani 0.498(19) 1 d P A 1
C8B C 0.3634(15) 0.8153(9) -0.253(2) 0.053(4) Uani 0.498(19) 1 d P A 1
F1 F 0.3804(4) 0.8471(3) 0.3470(9) 0.156(4) Uani 1 1 d . . .
F2 F 0.2985(7) 0.9186(3) 0.4642(7) 0.137(3) Uani 1 1 d . . .
F3 F 0.1236(4) 0.9020(3) 0.2691(9) 0.133(3) Uani 1 1 d . . .
F4 F 0.2010(5) 0.8311(2) 0.1433(5) 0.0947(17) Uani 1 1 d . . .
F5 F 0.2775(8) 0.9394(2) 0.2249(9) 0.154(4) Uani 1 1 d . . .
F6 F 0.2321(7) 0.8094(3) 0.3917(8) 0.137(3) Uani 1 1 d . . .
N1 N 0.4159(4) 0.6412(2) 0.3779(6) 0.0525(14) Uani 1 1 d . . .
N2A N 0.3999(8) 0.9018(5) -0.0626(14) 0.052(5) Uani 0.502(19) 1 d P A 2
N2B N 0.3798(7) 0.8644(5) -0.1558(11) 0.041(4) Uani 0.498(19) 1 d P A 1
O1 O 0.3714(3) 0.70678(18) 0.2022(5) 0.0497(11) Uani 1 1 d . . .
O2 O 0.3934(4) 0.8110(2) 0.0319(5) 0.0793(19) Uani 1 1 d . A .
S1 S 0.42309(18) 0.56791(9) 0.4126(3) 0.0788(7) Uani 1 1 d . . .
S2 S 0.3779(2) 0.93179(11) -0.2097(2) 0.0898(8) Uani 1 1 d . . .
Sb1 Sb 0.25139(3) 0.874753(17) 0.30422(5) 0.04757(15) Uani 1 1 d . . .


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 O1 2.342(4) 7_565 ?
Ag1 O1 2.342(4) . ?
Ag1 O2 2.397(5) 7_565 ?
Ag1 O2 2.397(5) . ?
Ag2 O2 2.278(5) . ?
Ag2 O2 2.278(5) 2_655 ?
Ag2 O1 2.428(4) 2_655 ?
Ag2 O1 2.428(4) . ?
C1 O1 1.238(7) . ?
C1 N1 1.369(8) . ?
C1 C2 1.441(10) . ?
C2 C3 1.314(11) . ?
C2 H2 0.9500 . ?
C3 S1 1.690(11) . ?
C3 H3 0.9500 . ?
C4 N1 1.443(10) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 O2 1.177(8) . ?
C5 N2A 1.201(13) . ?
C5 N2B 1.230(13) . ?
C5 C6B 1.638(18) . ?
C5 C6A 1.68(2) . ?
C6A C7A 1.31(3) . ?
C7A S2 1.94(3) . ?
C8A N2A 1.39(3) . ?
C6B C7B 1.35(2) . ?
C7B S2 1.830(18) . ?
C8B N2B 1.47(2) . ?
F1 Sb1 1.838(6) . ?
F2 Sb1 1.852(5) . ?
F3 Sb1 1.838(5) . ?
F4 Sb1 1.855(4) . ?
F5 Sb1 1.814(5) . ?
F6 Sb1 1.840(6) . ?
N1 S1 1.679(5) . ?
N2A S2 1.638(13) . ?
N2B S2 1.617(10) . ?

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
O1 Ag1 O1 180.0(2) 7_565 . ?
O1 Ag1 O2 81.51(15) 7_565 7_565 ?
O1 Ag1 O2 98.49(15) . 7_565 ?
O1 Ag1 O2 98.49(15) 7_565 . ?
O1 Ag1 O2 81.51(15) . . ?
O2 Ag1 O2 180.0(2) 7_565 . ?
O2 Ag2 O2 148.5(3) . 2_655 ?
O2 Ag2 O1 121.4(2) . 2_655 ?
O2 Ag2 O1 82.16(15) 2_655 2_655 ?
O2 Ag2 O1 82.16(15) . . ?
O2 Ag2 O1 121.4(2) 2_655 . ?
O1 Ag2 O1 89.8(2) 2_655 . ?
O1 C1 N1 121.2(6) . . ?
O1 C1 C2 129.8(6) . . ?
N1 C1 C2 109.1(6) . . ?
C3 C2 C1 111.9(8) . . ?
C3 C2 H2 124.0 . . ?
C1 C2 H2 124.0 . . ?
C2 C3 S1 114.7(7) . . ?
C2 C3 H3 122.6 . . ?
S1 C3 H3 122.6 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2 C5 N2A 151.3(11) . . ?
O2 C5 N2B 146.8(10) . . ?
N2A C5 N2B 61.8(9) . . ?
O2 C5 C6B 107.8(9) . . ?
N2A C5 C6B 43.8(9) . . ?
N2B C5 C6B 105.3(9) . . ?
O2 C5 C6A 102.4(10) . . ?
N2A C5 C6A 106.3(11) . . ?
N2B C5 C6A 44.4(9) . . ?
C6B C5 C6A 149.3(10) . . ?
C7A C6A C5 110.2(18) . . ?
C6A C7A S2 108.3(17) . . ?
C7B C6B C5 109.3(13) . . ?
C6B C7B S2 110.5(11) . . ?
C1 N1 C4 123.1(5) . . ?
C1 N1 S1 114.4(5) . . ?
C4 N1 S1 122.5(5) . . ?
C5 N2A C8A 115.7(17) . . ?
C5 N2A S2 126.6(12) . . ?
C8A N2A S2 117.1(14) . . ?
C5 N2B C8B 116.3(13) . . ?
C5 N2B S2 126.0(9) . . ?
C8B N2B S2 117.7(11) . . ?
C1 O1 Ag1 130.2(4) . . ?
C1 O1 Ag2 129.7(4) . . ?
Ag1 O1 Ag2 95.69(15) . . ?
C5 O2 Ag2 135.4(5) . . ?
C5 O2 Ag1 124.7(5) . . ?
Ag2 O2 Ag1 98.27(18) . . ?
N1 S1 C3 89.9(3) . . ?
N2B S2 N2A 45.1(6) . . ?
N2B S2 C7B 88.6(6) . . ?
N2A S2 C7B 44.1(6) . . ?
N2B S2 C7A 41.9(8) . . ?
N2A S2 C7A 86.8(9) . . ?
C7B S2 C7A 130.4(8) . . ?
F5 Sb1 F3 92.6(4) . . ?
F5 Sb1 F1 88.9(4) . . ?
F3 Sb1 F1 177.5(4) . . ?
F5 Sb1 F6 176.9(4) . . ?
F3 Sb1 F6 89.8(4) . . ?
F1 Sb1 F6 88.6(4) . . ?
F5 Sb1 F2 87.6(3) . . ?
F3 Sb1 F2 86.4(4) . . ?
F1 Sb1 F2 91.8(4) . . ?
F6 Sb1 F2 90.6(3) . . ?
F5 Sb1 F4 92.7(3) . . ?
F3 Sb1 F4 92.3(3) . . ?
F1 Sb1 F4 89.6(3) . . ?
F6 Sb1 F4 89.1(3) . . ?
F2 Sb1 F4 178.6(3) . . ?

_geom_special_details            
;
Distance SDEV

3.5364 (0.0014) Ag1 - Ag2

Least-squares planes (x,y,z in crystal coordinates) and deviations from them
(* indicates atom used to define plane)

- 10.5786 (0.0209) x + 13.4654 (0.0442) y + 6.8701 (0.0277) z
= 6.9776 (0.0371)

* 0.0000 (0.0000) Ag2
* 0.0000 (0.0000) O1
* 0.0000 (0.0000) O2

Rms deviation of fitted atoms = 0.0000

- 7.9359 (0.0344) x + 14.5445 (0.0501) y + 7.8721 (0.0193) z = 8.9244 (0.0443)

Angle to previous plane (with approximate esd) = 15.41 ( 0.37 )

* 0.0000 (0.0000) Ag1
* 0.0000 (0.0000) O1
* 0.0000 (0.0000) O2

Rms deviation of fitted atoms = 0.0000

14.5470 (0.0085) x - 0.5114 (0.0742) y - 3.8089 (0.0264) z = 4.2865 (0.0482)

Angle to previous plane (with approximate esd) = 60.17 ( 0.23 )

* -0.0044 (0.0033) N1
* 0.0063 (0.0033) S1
* 0.0001 (0.0036) C1
* 0.0061 (0.0046) C2
* -0.0081 (0.0046) C3
0.0123 (0.0118) C4
-0.0154 (0.0088) O1

Rms deviation of fitted atoms = 0.0057

14.0032 (0.0184) x - 2.2550 (0.1125) y - 1.9979 (0.0605) z = 3.6358 (0.0894)

Angle to previous plane (with approximate esd) = 10.76 ( 0.21 )

* 0.0548 (0.0101) N2A_b
* -0.0269 (0.0056) S2
* 0.0047 (0.0083) C6A_b
* -0.0136 (0.0089) C8A_b
* -0.0190 (0.0063) O2

Rms deviation of fitted atoms = 0.0293

- 9.3371 (0.0153) x + 14.1072 (0.0487) y + 7.4567 (0.0211) z = 8.1275 (0.0392)

Angle to previous plane (with approximate esd) = 56.43 ( 0.30 )

* 0.1186 (0.0022) Ag1
* 0.1203 (0.0022) Ag2
* -0.1166 (0.0022) O1
* -0.1223 (0.0022) O2

Rms deviation of fitted atoms = 0.1195

14.5470 (0.0085) x - 0.5114 (0.0742) y - 3.8089 (0.0264) z = 4.2865 (0.0482)

Angle to previous plane (with approximate esd) = 53.00 ( 0.18 )

* -0.0044 (0.0033) N1
* 0.0063 (0.0033) S1
* 0.0001 (0.0036) C1
* 0.0061 (0.0046) C2
* -0.0081 (0.0046) C3
0.0123 (0.0118) C4
-0.0154 (0.0088) O1

Rms deviation of fitted atoms = 0.0057

- 9.3371 (0.0153) x + 14.1072 (0.0487) y + 7.4567 (0.0211) z = 8.1275 (0.0392)

Angle to previous plane (with approximate esd) = 53.00 ( 0.18 )

* 0.1186 (0.0022) Ag1
* 0.1203 (0.0022) Ag2
* -0.1166 (0.0022) O1
* -0.1223 (0.0022) O2

Rms deviation of fitted atoms = 0.1195

13.8435 (0.0209) x - 1.2026 (0.1071) y - 1.4815 (0.0519) z = 4.4303 (0.0840)

Angle to previous plane (with approximate esd) = 60.30 ( 0.27 )

* 0.0192 (0.0097) N2B_a
* -0.0093 (0.0052) S2
* 0.0012 (0.0078) C6B_a
* -0.0047 (0.0080) C8B_a
* -0.0063 (0.0057) O2

Rms deviation of fitted atoms = 0.0102

14.5470 (0.0085) x - 0.5114 (0.0742) y - 3.8089 (0.0264) z = 4.2865 (0.0482)

Angle to previous plane (with approximate esd) = 12.71 ( 0.22 )

* -0.0044 (0.0033) N1
* 0.0063 (0.0033) S1
* 0.0001 (0.0036) C1
* 0.0061 (0.0046) C2
* -0.0081 (0.0046) C3
0.0123 (0.0118) C4
-0.0154 (0.0088) O1

Rms deviation of fitted atoms = 0.0057

- 7.9359 (0.0344) x + 14.5445 (0.0501) y + 7.8721 (0.0193) z = 8.9244 (0.0443)

Angle to previous plane (with approximate esd) = 60.17 ( 0.23 )

* 0.0000 (0.0000) Ag1
* 0.0000 (0.0000) O1
* 0.0000 (0.0000) O2

Rms deviation of fitted atoms = 0.0000

- 4.1502 (0.0130) x + 11.2114 (0.0443) y + 9.3932 (0.0115) z = 7.3912 (0.0301)

Angle to previous plane (with approximate esd) = 23.78 ( 0.27 )

* -0.0201 (0.0002) Ag1
* 0.2716 (0.0024) O1_$1
* -0.2515 (0.0022) O2_$1

Rms deviation of fitted atoms = 0.2140
;

