# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2003

data_global
_publ_contact_author_email       RJLAGOW@MAIL.UTEXAS.EDU
_publ_contact_author_name        'Prof Richard Lagow'
_journal_name_full               Chem.Commun.
_journal_coden_Cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
R.Lagow
Y.-T.Fu
V.M.Lynch

data_agtrif
_database_code_CSD               200585

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H15 Ag2 F6 O6 S5'
_chemical_formula_weight         877.39

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.4742(3)
_cell_length_b                   10.6734(3)
_cell_length_c                   13.3298(4)
_cell_angle_alpha                77.106(2)
_cell_angle_beta                 77.047(2)
_cell_angle_gamma                88.948(2)
_cell_volume                     1414.88(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needles
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             858
_exptl_absorpt_coefficient_mu    1.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
One of the triflate ions, S1A, C1A, etc. was found to be disordered by 
rotation about the C-S bond.  The disorder affected both the fluorine 
and oxygen atoms.  The geometry of the two CF3 groups and the two SO3 
groups, respectively, were restrained to be approximately equal 
throughout the refinement process.
The site occupancy factors for two orientations of 
the fluorine atoms were refined while constraining an isotropic displacement
parameter for all fluorine atoms of this ion to be equal.  The sum of 
the site occupancy factors for the two components of the disorder were 
constrained to equal 1.  After several cycles of least-squares, the site 
occupancy factor for the two components was fixed.  At this time, the 
isotropic displacement parameter was allowed to refine without 
constraints.  The disordered oxygen atoms were handled in the same manner.  
During the final refinement cycles, these atoms were refined aniso-
tropically.  The lower occupancy atoms were refined while constraining 
the anistropic displacement parameters to be approximately isotropic. 
;

_diffrn_ambient_temperature      153(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  'Nonius Kappa CCD'
_diffrn_measurement_method       \w-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9750
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_sigmaI/netI    0.0909
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.18
_diffrn_reflns_theta_max         27.50
_reflns_number_total             6446
_reflns_number_gt                4667
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       KappaCCD
_computing_cell_refinement       ?
_computing_data_reduction        
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_structure_solution    'SIR92 (Altomare et al., 1992)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_publ_section_references         
;
Altomare, A., Cascarano, G., Giacovazzo, C. & Guagliardi, A. 
Sir92. (1992). J. Appl. Cryst. 26, 343-350.

Otwinowski, Z. and Minor, W.  (1997).  Methods in Enzymology,
276, Macromolecular Crystallography, part A, 307-326, C. W. Carter,
Jr. and R. M. Sweets, Eds., Academic Press.

Sheldrick, G. M. (1997). SHELXL-97.  A Program for the Refinement of 
Crystal Structures.  University of G\"ottingen, Germany.

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0602P)^2^+3.6370P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6446
_refine_ls_number_parameters     433
_refine_ls_number_restraints     162
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0765
_refine_ls_wR_factor_ref         0.1777
_refine_ls_wR_factor_gt          0.1643
_refine_ls_goodness_of_fit_ref   1.251
_refine_ls_restrained_S_all      1.275
_refine_ls_shift/su_max          0.003
_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 0.33721(6) 0.39513(6) 0.38648(5) 0.0433(2) Uani 1 1 d . . .
Ag2 Ag 0.21570(5) 0.61861(5) 0.56023(6) 0.0429(2) Uani 1 1 d . . .
S1A S 0.07245(17) 0.58788(17) 0.35012(16) 0.0340(4) Uani 1 1 d D . .
F1A F 0.0252(7) 0.7171(9) 0.1721(6) 0.082(3) Uani 0.76 1 d PDU A 1
F2A F 0.1898(7) 0.5999(7) 0.1542(5) 0.065(2) Uani 0.76 1 d PDU A 1
F3A F 0.2066(7) 0.7730(6) 0.2027(5) 0.0608(19) Uani 0.76 1 d PDU A 1
F1A' F 0.062(3) 0.7885(17) 0.2009(13) 0.134(15) Uani 0.24 1 d PDU A 2
F2A' F 0.098(3) 0.616(2) 0.1464(8) 0.158(18) Uani 0.24 1 d PDU A 2
F3A' F 0.2502(11) 0.709(3) 0.1884(14) 0.20(3) Uani 0.24 1 d PDU A 2
O1A O -0.0065(6) 0.6811(6) 0.4001(5) 0.0524(18) Uani 0.85 1 d PDU B 1
O2A O -0.0007(6) 0.4802(5) 0.3427(5) 0.0505(17) Uani 0.85 1 d PDU . 1
O3A O 0.1914(5) 0.5611(6) 0.3850(5) 0.0483(17) Uani 0.85 1 d PDU B 1
O1A' O -0.0668(8) 0.577(2) 0.3682(12) 0.084(15) Uani 0.15 1 d PDU . 2
O2A' O 0.139(2) 0.4673(12) 0.3466(12) 0.060(11) Uani 0.15 1 d PDU B 2
O3A' O 0.123(2) 0.6636(17) 0.4099(9) 0.051(9) Uani 0.15 1 d PDU B 2
C1A C 0.1241(6) 0.6779(7) 0.2145(8) 0.056(2) Uani 1 1 d D A .
S1B S 0.43481(17) 0.35978(17) 0.61492(14) 0.0307(4) Uani 1 1 d . . .
F1B F 0.2591(5) 0.2620(6) 0.7853(4) 0.0649(15) Uani 1 1 d . . .
F2B F 0.4320(6) 0.1532(5) 0.7618(5) 0.0690(16) Uani 1 1 d . . .
F3B F 0.2904(5) 0.1482(5) 0.6689(5) 0.0615(14) Uani 1 1 d . . .
O1B O 0.3319(5) 0.4177(5) 0.5644(4) 0.0394(12) Uani 1 1 d . B .
O2B O 0.5336(5) 0.3023(5) 0.5473(4) 0.0422(13) Uani 1 1 d . B .
O3B O 0.4804(5) 0.4363(5) 0.6776(4) 0.0387(12) Uani 1 1 d . . .
C1B C 0.3484(8) 0.2234(8) 0.7134(7) 0.0412(18) Uani 1 1 d . B .
S1 S 0.43045(16) 0.21772(16) 0.30739(14) 0.0273(4) Uani 1 1 d . B .
S2 S 0.69962(17) 0.34736(16) 0.23645(15) 0.0310(4) Uani 1 1 d . B .
S3 S 0.79104(15) 0.15057(16) 0.41498(14) 0.0271(4) Uani 1 1 d . . .
C1 C 0.5401(6) 0.0372(6) 0.4696(5) 0.0232(13) Uani 1 1 d . . .
C2 C 0.6288(6) 0.1333(6) 0.3985(5) 0.0235(13) Uani 1 1 d . B .
C3 C 0.5962(6) 0.2194(6) 0.3163(5) 0.0264(14) Uani 1 1 d . . .
C4 C 0.4425(7) 0.2542(8) 0.1695(6) 0.0364(17) Uani 1 1 d . . .
C5 C 0.3871(8) 0.3649(9) 0.1226(7) 0.052(2) Uani 1 1 d . B .
H5 H 0.3460 0.4222 0.1654 0.062 Uiso 1 1 d R . .
C6 C 0.3912(11) 0.3925(12) 0.0158(9) 0.069(3) Uani 1 1 d . . .
H6 H 0.3505 0.4678 -0.0157 0.083 Uiso 1 1 d R B .
C7 C 0.4528(13) 0.3116(15) -0.0451(9) 0.084(5) Uani 1 1 d . B .
H7 H 0.4576 0.3316 -0.1198 0.101 Uiso 1 1 d R . .
C8 C 0.5058(12) 0.2003(17) 0.0021(9) 0.092(5) Uani 1 1 d . . .
H8 H 0.5495 0.1441 -0.0408 0.110 Uiso 1 1 d R B .
C9 C 0.5017(10) 0.1703(11) 0.1094(8) 0.060(3) Uani 1 1 d . B .
H9 H 0.5371 0.0926 0.1428 0.072 Uiso 1 1 d R . .
C10 C 0.8363(7) 0.2750(7) 0.1660(6) 0.0342(16) Uani 1 1 d . . .
C11 C 0.9430(7) 0.3557(9) 0.1162(7) 0.048(2) Uani 1 1 d . B .
H11 H 0.9422 0.4431 0.1239 0.057 Uiso 1 1 d R . .
C12 C 1.0517(8) 0.3077(12) 0.0549(8) 0.064(3) Uani 1 1 d . . .
H12 H 1.1255 0.3638 0.0165 0.077 Uiso 1 1 d R B .
C13 C 1.0548(9) 0.1826(12) 0.0491(7) 0.061(3) Uani 1 1 d . B .
H13 H 1.1308 0.1514 0.0079 0.073 Uiso 1 1 d R . .
C14 C 0.9483(9) 0.1004(10) 0.1016(7) 0.058(3) Uani 1 1 d . . .
H14A H 0.9522 0.0109 0.1003 0.069 Uiso 1 1 d R B .
C15 C 0.8369(8) 0.1481(8) 0.1591(6) 0.0421(19) Uani 1 1 d . B .
H15 H 0.7600 0.0939 0.1923 0.051 Uiso 1 1 d R . .
C16 C 0.8071(6) 0.0282(6) 0.5255(6) 0.0279(14) Uani 1 1 d . . .
C17 C 0.8600(6) -0.0866(7) 0.5052(7) 0.0338(16) Uani 1 1 d . . .
H17 H 0.8752 -0.1035 0.4358 0.041 Uiso 1 1 d R . .
C18 C 0.8911(7) -0.1764(7) 0.5882(7) 0.041(2) Uani 1 1 d . . .
H18 H 0.9249 -0.2575 0.5769 0.050 Uiso 1 1 d R . .
C19 C 0.8734(7) -0.1506(8) 0.6869(7) 0.043(2) Uani 1 1 d . . .
H19 H 0.8974 -0.2129 0.7430 0.051 Uiso 1 1 d R . .
C20 C 0.8216(7) -0.0362(8) 0.7058(7) 0.0417(18) Uani 1 1 d . . .
H20 H 0.8097 -0.0188 0.7749 0.050 Uiso 1 1 d R . .
C21 C 0.7871(7) 0.0542(7) 0.6247(6) 0.0323(15) Uani 1 1 d . . .
H21 H 0.7499 0.1337 0.6373 0.039 Uiso 1 1 d R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.0450(4) 0.0416(4) 0.0538(4) -0.0240(3) -0.0206(3) 0.0157(3)
Ag2 0.0365(3) 0.0228(3) 0.0749(5) -0.0185(3) -0.0165(3) 0.0052(2)
S1A 0.0346(9) 0.0249(9) 0.0445(11) -0.0076(8) -0.0131(8) 0.0026(7)
F1A 0.081(5) 0.106(6) 0.057(4) 0.007(4) -0.038(4) 0.020(4)
F2A 0.081(5) 0.066(4) 0.048(4) -0.030(3) 0.001(3) 0.004(4)
F3A 0.082(5) 0.042(4) 0.049(4) -0.008(3) 0.006(3) -0.026(4)
F1A' 0.134(17) 0.130(17) 0.140(17) -0.021(10) -0.041(10) 0.000(10)
F2A' 0.16(2) 0.17(2) 0.15(2) -0.037(11) -0.049(11) -0.002(10)
F3A' 0.20(3) 0.21(3) 0.20(3) -0.041(12) -0.044(12) 0.001(10)
O1A 0.056(4) 0.046(4) 0.058(4) -0.024(3) -0.009(3) 0.016(3)
O2A 0.052(4) 0.041(4) 0.059(4) -0.010(3) -0.014(3) -0.014(3)
O3A 0.047(3) 0.047(4) 0.060(4) -0.018(3) -0.024(3) 0.006(3)
O1A' 0.081(17) 0.081(17) 0.091(18) -0.023(10) -0.015(10) -0.013(10)
O2A' 0.067(14) 0.053(14) 0.067(14) -0.018(10) -0.022(10) 0.008(9)
O3A' 0.056(13) 0.052(13) 0.050(12) -0.019(9) -0.015(9) -0.004(9)
C1A 0.068(6) 0.042(5) 0.061(6) -0.009(5) -0.025(5) 0.000(4)
S1B 0.0368(9) 0.0235(8) 0.0350(9) -0.0119(7) -0.0100(7) 0.0062(7)
F1B 0.061(3) 0.077(4) 0.051(3) -0.020(3) 0.007(3) -0.014(3)
F2B 0.092(4) 0.044(3) 0.072(4) 0.005(3) -0.040(3) 0.010(3)
F3B 0.078(4) 0.040(3) 0.071(4) -0.017(3) -0.021(3) -0.016(3)
O1B 0.048(3) 0.033(3) 0.043(3) -0.012(2) -0.019(2) 0.014(2)
O2B 0.043(3) 0.035(3) 0.049(3) -0.019(3) -0.001(2) 0.008(2)
O3B 0.047(3) 0.034(3) 0.040(3) -0.015(2) -0.011(2) -0.002(2)
C1B 0.048(5) 0.035(4) 0.043(5) -0.006(4) -0.017(4) -0.001(3)
S1 0.0287(8) 0.0232(8) 0.0316(9) -0.0049(7) -0.0110(7) 0.0023(6)
S2 0.0313(9) 0.0204(8) 0.0397(10) -0.0033(7) -0.0079(7) 0.0013(7)
S3 0.0232(8) 0.0241(8) 0.0338(9) -0.0048(7) -0.0075(7) 0.0031(6)
C1 0.021(3) 0.020(3) 0.033(4) -0.011(3) -0.011(3) 0.005(2)
C2 0.023(3) 0.022(3) 0.028(3) -0.012(3) -0.005(3) 0.004(2)
C3 0.028(3) 0.022(3) 0.031(4) -0.009(3) -0.008(3) 0.002(3)
C4 0.033(4) 0.045(5) 0.034(4) -0.008(3) -0.012(3) -0.007(3)
C5 0.047(5) 0.053(5) 0.050(5) 0.009(4) -0.020(4) -0.010(4)
C6 0.075(7) 0.077(8) 0.051(6) 0.013(6) -0.030(5) -0.029(6)
C7 0.097(9) 0.108(11) 0.042(6) 0.014(7) -0.030(6) -0.063(8)
C8 0.092(9) 0.146(14) 0.046(7) -0.047(8) -0.002(6) -0.039(9)
C9 0.070(6) 0.068(7) 0.049(6) -0.027(5) -0.014(5) -0.005(5)
C10 0.033(4) 0.036(4) 0.030(4) -0.002(3) -0.006(3) 0.006(3)
C11 0.033(4) 0.050(5) 0.053(5) 0.001(4) -0.008(4) 0.002(4)
C12 0.032(4) 0.094(9) 0.050(6) 0.013(6) -0.009(4) 0.005(5)
C13 0.047(5) 0.095(9) 0.032(5) -0.008(5) -0.002(4) 0.027(5)
C14 0.062(6) 0.072(7) 0.041(5) -0.026(5) -0.006(4) 0.027(5)
C15 0.046(4) 0.040(5) 0.038(4) -0.014(4) 0.001(3) 0.000(4)
C16 0.026(3) 0.020(3) 0.038(4) -0.004(3) -0.009(3) 0.002(3)
C17 0.025(3) 0.028(4) 0.049(4) -0.010(3) -0.008(3) 0.001(3)
C18 0.022(3) 0.024(4) 0.074(6) -0.001(4) -0.012(3) 0.003(3)
C19 0.033(4) 0.042(5) 0.049(5) 0.012(4) -0.022(4) -0.003(3)
C20 0.042(4) 0.043(5) 0.039(4) -0.003(4) -0.014(3) -0.004(4)
C21 0.036(4) 0.024(3) 0.038(4) -0.006(3) -0.012(3) 0.002(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 O3A 2.317(6) . ?
Ag1 O2A' 2.34(2) . ?
Ag1 O1B 2.426(5) . ?
Ag1 S1 2.4519(17) . ?
Ag1 O3B 2.515(5) 2_666 ?
Ag2 O3A' 2.372(14) . ?
Ag2 O1B 2.442(5) . ?
Ag2 O2A 2.456(6) 2_566 ?
Ag2 O1A' 2.504(19) 2_566 ?
Ag2 S3 2.5555(17) 2_666 ?
Ag2 S2 3.129(2) 2_666 ?
Ag2 O2B 2.742(5) 2_666 ?
S1A O1A' 1.426(7) . ?
S1A O2A 1.426(5) . ?
S1A O3A 1.428(5) . ?
S1A O3A' 1.433(7) . ?
S1A O2A' 1.455(7) . ?
S1A O1A 1.461(5) . ?
S1A C1A 1.814(10) . ?
F1A C1A 1.307(7) . ?
F2A C1A 1.357(7) . ?
F3A C1A 1.305(7) . ?
F1A' C1A 1.336(8) . ?
F2A' C1A 1.311(8) . ?
F3A' C1A 1.316(8) . ?
O2A Ag2 2.456(6) 2_566 ?
O1A' Ag2 2.504(19) 2_566 ?
S1B O2B 1.436(5) . ?
S1B O3B 1.446(5) . ?
S1B O1B 1.453(5) . ?
S1B C1B 1.823(8) . ?
F1B C1B 1.313(10) . ?
F2B C1B 1.326(9) . ?
F3B C1B 1.325(9) . ?
O3B Ag1 2.515(5) 2_666 ?
S1 C3 1.767(6) . ?
S1 C4 1.768(8) . ?
S2 C3 1.749(7) . ?
S2 C10 1.791(7) . ?
S3 C16 1.775(7) . ?
S3 C2 1.779(6) . ?
S3 Ag2 2.5555(17) 2_666 ?
C1 C1 1.193(13) 2_656 ?
C1 C2 1.421(9) . ?
C2 C3 1.368(9) . ?
C4 C9 1.380(13) . ?
C4 C5 1.389(12) . ?
C5 C6 1.378(14) . ?
C5 H5 0.9601 . ?
C6 C7 1.371(18) . ?
C6 H6 0.9599 . ?
C7 C8 1.38(2) . ?
C7 H7 0.9601 . ?
C8 C9 1.385(16) . ?
C8 H8 0.9600 . ?
C9 H9 0.9601 . ?
C10 C11 1.371(11) . ?
C10 C15 1.378(11) . ?
C11 C12 1.405(13) . ?
C11 H11 0.9601 . ?
C12 C13 1.354(16) . ?
C12 H12 0.9600 . ?
C13 C14 1.384(14) . ?
C13 H13 0.9600 . ?
C14 C15 1.400(11) . ?
C14 H14A 0.9600 . ?
C15 H15 0.9600 . ?
C16 C21 1.381(10) . ?
C16 C17 1.392(10) . ?
C17 C18 1.388(11) . ?
C17 H17 0.9600 . ?
C18 C19 1.374(13) . ?
C18 H18 0.9600 . ?
C19 C20 1.378(12) . ?
C19 H19 0.9601 . ?
C20 C21 1.388(10) . ?
C20 H20 0.9600 . ?
C21 H21 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3A Ag1 O2A' 34.9(5) . . ?
O3A Ag1 O1B 84.08(19) . . ?
O2A' Ag1 O1B 107.3(4) . . ?
O3A Ag1 S1 147.50(15) . . ?
O2A' Ag1 S1 115.1(5) . . ?
O1B Ag1 S1 126.42(13) . . ?
O3A Ag1 O3B 87.7(2) . 2_666 ?
O2A' Ag1 O3B 113.7(5) . 2_666 ?
O1B Ag1 O3B 87.73(17) . 2_666 ?
S1 Ag1 O3B 102.90(13) . 2_666 ?
O3A' Ag2 O1B 108.9(6) . . ?
O3A' Ag2 O2A 85.7(5) . 2_566 ?
O1B Ag2 O2A 96.2(2) . 2_566 ?
O3A' Ag2 O1A' 88.4(4) . 2_566 ?
O1B Ag2 O1A' 66.8(5) . 2_566 ?
O2A Ag2 O1A' 30.4(5) 2_566 2_566 ?
O3A' Ag2 S3 95.3(4) . 2_666 ?
O1B Ag2 S3 148.66(13) . 2_666 ?
O2A Ag2 S3 105.40(15) 2_566 2_666 ?
O1A' Ag2 S3 135.3(5) 2_566 2_666 ?
S2 Ag2 O2B 86.76(12) 2_666 2_666 ?
S2 Ag2 O1B 90.87(12) 2_666 . ?
S2 Ag2 O2A 94.11(16) 2_666 2_566 ?
S2 Ag2 S3 65.57(5) 2_666 2_666 ?
S2 Ag2 O3a 167.42(13) 2_666 . ?
O2B Ag2 O1B 76.52(17) 2_666 . ?
O2B Ag2 O2A 172.71(18) 2_666 2_566 ?
O2B Ag2 O3A 85.24(18) 2_666 . ?
O2B Ag2 S3 81.55(12) 2_666 2_666 ?
O1A' S1A O2A 54.2(12) . . ?
O1A' S1A O3A 150.9(7) . . ?
O2A S1A O3A 116.7(4) . . ?
O1A' S1A O3A' 116.1(6) . . ?
O2A S1A O3A' 151.8(7) . . ?
O3A S1A O3A' 56.9(11) . . ?
O1A' S1A O2A' 114.3(6) . . ?
O2A S1A O2A' 61.5(11) . . ?
O3A S1A O2A' 57.8(11) . . ?
O3A' S1A O2A' 113.6(6) . . ?
O1A' S1A O1A 61.3(12) . . ?
O2A S1A O1A 114.4(3) . . ?
O3A S1A O1A 113.1(3) . . ?
O3A' S1A O1A 57.5(11) . . ?
O2A' S1A O1A 155.9(7) . . ?
O1A' S1A C1A 104.4(6) . . ?
O2A S1A C1A 104.0(3) . . ?
O3A S1A C1A 104.6(3) . . ?
O3A' S1A C1A 104.1(5) . . ?
O2A' S1A C1A 102.1(5) . . ?
O1A S1A C1A 101.8(3) . . ?
S1A O2A Ag2 133.1(4) . 2_566 ?
S1A O3A Ag1 135.3(4) . . ?
S1A O1A' Ag2 129.5(14) . 2_566 ?
S1A O2A' Ag1 131.8(16) . . ?
S1A O3A' Ag2 135.3(12) . . ?
F3A C1A F1A 111.0(7) . . ?
F3A C1A F2A' 131.2(12) . . ?
F1A C1A F2A' 63.1(14) . . ?
F3A C1A F3A' 37.8(15) . . ?
F1A C1A F3A' 133.8(12) . . ?
F2A' C1A F3A' 108.4(8) . . ?
F3A C1A F1A' 70.8(14) . . ?
F1A C1A F1A' 46.3(14) . . ?
F2A' C1A F1A' 106.6(8) . . ?
F3A' C1A F1A' 106.4(8) . . ?
F3A C1A F2A 105.0(6) . . ?
F1A C1A F2A 104.9(6) . . ?
F2A' C1A F2A 43.9(15) . . ?
F3A' C1A F2A 70.0(15) . . ?
F1A' C1A F2A 138.1(11) . . ?
F3A C1A S1A 113.4(6) . . ?
F1A C1A S1A 112.6(6) . . ?
F2A' C1A S1A 112.8(7) . . ?
F3A' C1A S1A 112.2(7) . . ?
F1A' C1A S1A 110.2(7) . . ?
F2A C1A S1A 109.4(5) . . ?
O2B S1B O3B 116.6(3) . . ?
O2B S1B O1B 113.6(3) . . ?
O3B S1B O1B 114.3(3) . . ?
O2B S1B C1B 104.2(4) . . ?
O3B S1B C1B 103.4(3) . . ?
O1B S1B C1B 102.4(3) . . ?
S1B O1B Ag1 118.2(3) . . ?
S1B O1B Ag2 134.5(3) . . ?
Ag1 O1B Ag2 99.02(18) . . ?
S1B O3B Ag1 126.4(3) . 2_666 ?
F1B C1B F3B 108.6(7) . . ?
F1B C1B F2B 108.0(7) . . ?
F3B C1B F2B 107.8(7) . . ?
F1B C1B S1B 111.1(6) . . ?
F3B C1B S1B 111.0(6) . . ?
F2B C1B S1B 110.1(6) . . ?
C3 S1 C4 102.7(3) . . ?
C3 S1 Ag1 103.9(2) . . ?
C4 S1 Ag1 111.4(3) . . ?
C3 S2 C10 105.6(3) . . ?
C16 S3 C2 106.4(3) . . ?
C16 S3 Ag2 116.6(2) . 2_666 ?
C2 S3 Ag2 99.4(2) . 2_666 ?
C1 C1 C2 175.7(8) 2_656 . ?
C3 C2 C1 123.4(6) . . ?
C3 C2 S3 115.8(5) . . ?
C1 C2 S3 120.7(5) . . ?
C2 C3 S2 123.6(5) . . ?
C2 C3 S1 116.9(5) . . ?
S2 C3 S1 118.4(4) . . ?
C9 C4 C5 120.1(8) . . ?
C9 C4 S1 120.1(7) . . ?
C5 C4 S1 119.7(7) . . ?
C6 C5 C4 120.6(11) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 119.2 . . ?
C7 C6 C5 119.8(11) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C8 119.5(10) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.5 . . ?
C7 C8 C9 121.5(13) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.0 . . ?
C4 C9 C8 118.4(12) . . ?
C4 C9 H9 119.6 . . ?
C8 C9 H9 121.9 . . ?
C11 C10 C15 120.8(7) . . ?
C11 C10 S2 115.3(6) . . ?
C15 C10 S2 123.9(6) . . ?
C10 C11 C12 118.7(9) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 121.5 . . ?
C13 C12 C11 121.1(9) . . ?
C13 C12 H12 118.8 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.0(8) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C15 119.6(9) . . ?
C13 C14 H14A 120.0 . . ?
C15 C14 H14A 120.4 . . ?
C10 C15 C14 119.7(8) . . ?
C10 C15 H15 119.6 . . ?
C14 C15 H15 120.8 . . ?
C21 C16 C17 121.6(7) . . ?
C21 C16 S3 120.5(5) . . ?
C17 C16 S3 117.1(6) . . ?
C18 C17 C16 118.1(7) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 121.3 . . ?
C19 C18 C17 120.6(7) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 120.6(7) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C21 119.9(8) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 119.9 . . ?
C16 C21 C20 119.0(7) . . ?
C16 C21 H21 120.4 . . ?
C20 C21 H21 120.6 . . ?

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
O1A' S1A O2A Ag2 -34.2(8) . . . 2_566 ?
O3A S1A O2A Ag2 113.3(5) . . . 2_566 ?
O3A' S1A O2A Ag2 44(2) . . . 2_566 ?
O2A' S1A O2A Ag2 131.5(8) . . . 2_566 ?
O1A S1A O2A Ag2 -21.9(7) . . . 2_566 ?
C1A S1A O2A Ag2 -132.1(5) . . . 2_566 ?
O1A' S1A O3A Ag1 87(2) . . . . ?
O2A S1A O3A Ag1 23.3(8) . . . . ?
O3A' S1A O3A Ag1 171.6(9) . . . . ?
O2A' S1A O3A Ag1 4.4(8) . . . . ?
O1A S1A O3A Ag1 159.1(5) . . . . ?
C1A S1A O3A Ag1 -90.9(6) . . . . ?
O2A' Ag1 O3A S1A -4.1(8) . . . . ?
O1B Ag1 O3A S1A -136.4(6) . . . . ?
S1 Ag1 O3A S1A 25.1(8) . . . . ?
O3B Ag1 O3A S1A 135.7(6) 2_666 . . . ?
O2A S1A O1A' Ag2 31.4(11) . . . 2_566 ?
O3A S1A O1A' Ag2 -49(3) . . . 2_566 ?
O3A' S1A O1A' Ag2 -117.6(13) . . . 2_566 ?
O2A' S1A O1A' Ag2 17.6(16) . . . 2_566 ?
O1A S1A O1A' Ag2 -135.8(14) . . . 2_566 ?
C1A S1A O1A' Ag2 128.4(11) . . . 2_566 ?
O1A' S1A O2A' Ag1 -152.2(9) . . . . ?
O2A S1A O2A' Ag1 -164.9(12) . . . . ?
O3A S1A O2A' Ag1 -4.1(8) . . . . ?
O3A' S1A O2A' Ag1 -15.8(14) . . . . ?
O1A S1A O2A' Ag1 -78(3) . . . . ?
C1A S1A O2A' Ag1 95.7(10) . . . . ?
O3A Ag1 O2A' S1A 3.8(7) . . . . ?
O1B Ag1 O2A' S1A 54.2(12) . . . . ?
S1 Ag1 O2A' S1A -159.4(9) . . . . ?
O3B Ag1 O2A' S1A -41.1(12) 2_666 . . . ?
O1A' S1A O3A' Ag2 103.4(17) . . . . ?
O2A S1A O3A' Ag2 41(4) . . . . ?
O3A S1A O3A' Ag2 -43.9(16) . . . . ?
O2A' S1A O3A' Ag2 -32.1(19) . . . . ?
O1A S1A O3A' Ag2 122.4(18) . . . . ?
C1A S1A O3A' Ag2 -142.4(15) . . . . ?
O1B Ag2 O3A' S1A 31(2) . . . . ?
O2A Ag2 O3A' S1A -64.5(19) 2_566 . . . ?
O1A' Ag2 O3A' S1A -34(2) 2_566 . . . ?
S3 Ag2 O3A' S1A -169.6(19) 2_666 . . . ?
O1A' S1A C1A F3A 131.9(13) . . . . ?
O2A S1A C1A F3A -172.1(5) . . . . ?
O3A S1A C1A F3A -49.2(6) . . . . ?
O3A' S1A C1A F3A 9.7(13) . . . . ?
O2A' S1A C1A F3A -108.8(13) . . . . ?
O1A S1A C1A F3A 68.8(6) . . . . ?
O1A' S1A C1A F1A 4.8(13) . . . . ?
O2A S1A C1A F1A 60.9(6) . . . . ?
O3A S1A C1A F1A -176.2(6) . . . . ?
O3A' S1A C1A F1A -117.3(13) . . . . ?
O2A' S1A C1A F1A 124.2(13) . . . . ?
O1A S1A C1A F1A -58.2(6) . . . . ?
O1A' S1A C1A F2A' -64(2) . . . . ?
O2A S1A C1A F2A' -8.2(18) . . . . ?
O3A S1A C1A F2A' 114.7(18) . . . . ?
O3A' S1A C1A F2A' 174(2) . . . . ?
O2A' S1A C1A F2A' 55(2) . . . . ?
O1A S1A C1A F2A' -127.3(18) . . . . ?
O1A' S1A C1A F3A' 173(2) . . . . ?
O2A S1A C1A F3A' -130.9(18) . . . . ?
O3A S1A C1A F3A' -8.0(18) . . . . ?
O3A' S1A C1A F3A' 51(2) . . . . ?
O2A' S1A C1A F3A' -68(2) . . . . ?
O1A S1A C1A F3A' 110.0(18) . . . . ?
O1A' S1A C1A F1A' 55(2) . . . . ?
O2A S1A C1A F1A' 110.8(17) . . . . ?
O3A S1A C1A F1A' -126.3(17) . . . . ?
O3A' S1A C1A F1A' -67(2) . . . . ?
O2A' S1A C1A F1A' 174(2) . . . . ?
O1A S1A C1A F1A' -8.4(17) . . . . ?
O1A' S1A C1A F2A -111.4(13) . . . . ?
O2A S1A C1A F2A -55.3(5) . . . . ?
O3A S1A C1A F2A 67.6(5) . . . . ?
O3A' S1A C1A F2A 126.5(12) . . . . ?
O2A' S1A C1A F2A 8.0(12) . . . . ?
O1A S1A C1A F2A -174.4(5) . . . . ?
O2B S1B O1B Ag1 4.0(5) . . . . ?
O3B S1B O1B Ag1 141.1(3) . . . . ?
C1B S1B O1B Ag1 -107.8(4) . . . . ?
O2B S1B O1B Ag2 -137.0(4) . . . . ?
O3B S1B O1B Ag2 0.2(6) . . . . ?
C1B S1B O1B Ag2 111.3(5) . . . . ?
O3A Ag1 O1B S1B -163.7(4) . . . . ?
O2A' Ag1 O1B S1B 170.0(6) . . . . ?
S1 Ag1 O1B S1B 28.5(4) . . . . ?
O3B Ag1 O1B S1B -75.8(3) 2_666 . . . ?
O3A Ag1 O1B Ag2 -10.8(2) . . . . ?
O2A' Ag1 O1B Ag2 -37.1(5) . . . . ?
S1 Ag1 O1B Ag2 -178.54(8) . . . . ?
O3B Ag1 O1B Ag2 77.08(19) 2_666 . . . ?
O3A' Ag2 O1B S1B 159.3(6) . . . . ?
O2A Ag2 O1B S1B -113.1(5) 2_566 . . . ?
O1A' Ag2 O1B S1B -120.9(7) 2_566 . . . ?
S3 Ag2 O1B S1B 20.7(7) 2_666 . . . ?
O3A' Ag2 O1B Ag1 13.6(5) . . . . ?
O2A Ag2 O1B Ag1 101.1(2) 2_566 . . . ?
O1A' Ag2 O1B Ag1 93.3(5) 2_566 . . . ?
S3 Ag2 O1B Ag1 -125.05(19) 2_666 . . . ?
O2B S1B O3B Ag1 46.6(5) . . . 2_666 ?
O1B S1B O3B Ag1 -89.2(4) . . . 2_666 ?
C1B S1B O3B Ag1 160.3(4) . . . 2_666 ?
O2B S1B C1B F1B 176.1(5) . . . . ?
O3B S1B C1B F1B 53.7(6) . . . . ?
O1B S1B C1B F1B -65.3(6) . . . . ?
O2B S1B C1B F3B -62.8(6) . . . . ?
O3B S1B C1B F3B 174.8(6) . . . . ?
O1B S1B C1B F3B 55.7(6) . . . . ?
O2B S1B C1B F2B 56.5(6) . . . . ?
O3B S1B C1B F2B -65.9(6) . . . . ?
O1B S1B C1B F2B 175.1(5) . . . . ?
O3A Ag1 S1 C3 144.5(4) . . . . ?
O2A' Ag1 S1 C3 162.4(5) . . . . ?
O1B Ag1 S1 C3 -58.6(3) . . . . ?
O3B Ag1 S1 C3 38.2(3) 2_666 . . . ?
O3A Ag1 S1 C4 34.7(4) . . . . ?
O2A' Ag1 S1 C4 52.6(5) . . . . ?
O1B Ag1 S1 C4 -168.5(3) . . . . ?
O3B Ag1 S1 C4 -71.7(3) 2_666 . . . ?
C1 C1 C2 C3 -53(12) 2_656 . . . ?
C1 C1 C2 S3 126(12) 2_656 . . . ?
C16 S3 C2 C3 -179.9(5) . . . . ?
Ag2 S3 C2 C3 58.7(5) 2_666 . . . ?
C16 S3 C2 C1 1.8(6) . . . . ?
Ag2 S3 C2 C1 -119.7(5) 2_666 . . . ?
C1 C2 C3 S2 173.6(5) . . . . ?
S3 C2 C3 S2 -4.7(7) . . . . ?
C1 C2 C3 S1 5.8(8) . . . . ?
S3 C2 C3 S1 -172.5(3) . . . . ?
C10 S2 C3 C2 66.3(6) . . . . ?
C10 S2 C3 S1 -126.1(4) . . . . ?
C4 S1 C3 C2 -145.2(5) . . . . ?
Ag1 S1 C3 C2 98.7(5) . . . . ?
C4 S1 C3 S2 46.4(5) . . . . ?
Ag1 S1 C3 S2 -69.7(4) . . . . ?
C3 S1 C4 C9 64.6(7) . . . . ?
Ag1 S1 C4 C9 175.2(6) . . . . ?
C3 S1 C4 C5 -118.3(6) . . . . ?
Ag1 S1 C4 C5 -7.7(7) . . . . ?
C9 C4 C5 C6 -0.4(12) . . . . ?
S1 C4 C5 C6 -177.6(6) . . . . ?
C4 C5 C6 C7 -1.3(13) . . . . ?
C5 C6 C7 C8 2.5(15) . . . . ?
C6 C7 C8 C9 -2.0(17) . . . . ?
C5 C4 C9 C8 0.9(13) . . . . ?
S1 C4 C9 C8 178.1(7) . . . . ?
C7 C8 C9 C4 0.3(16) . . . . ?
C3 S2 C10 C11 -166.3(6) . . . . ?
C3 S2 C10 C15 14.8(8) . . . . ?
C15 C10 C11 C12 2.0(12) . . . . ?
S2 C10 C11 C12 -176.9(7) . . . . ?
C10 C11 C12 C13 -3.4(13) . . . . ?
C11 C12 C13 C14 1.9(14) . . . . ?
C12 C13 C14 C15 1.0(14) . . . . ?
C11 C10 C15 C14 0.8(12) . . . . ?
S2 C10 C15 C14 179.6(6) . . . . ?
C13 C14 C15 C10 -2.4(13) . . . . ?
C2 S3 C16 C21 -95.7(6) . . . . ?
Ag2 S3 C16 C21 14.0(6) 2_666 . . . ?
C2 S3 C16 C17 94.2(5) . . . . ?
Ag2 S3 C16 C17 -156.1(4) 2_666 . . . ?
C21 C16 C17 C18 0.9(10) . . . . ?
S3 C16 C17 C18 170.9(5) . . . . ?
C16 C17 C18 C19 -1.9(10) . . . . ?
C17 C18 C19 C20 1.5(11) . . . . ?
C18 C19 C20 C21 -0.1(11) . . . . ?
C17 C16 C21 C20 0.5(10) . . . . ?
S3 C16 C21 C20 -169.2(5) . . . . ?
C19 C20 C21 C16 -0.8(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         2.396
_refine_diff_density_min         -1.398
_refine_diff_density_rms         0.222
#===END

data_sph
_database_code_CSD               200586

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H30 Ag2 N2 O6 S6'
_chemical_formula_weight         1066.78

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   P21/n

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

_cell_length_a                   5.6901(1)
_cell_length_b                   16.3738(3)
_cell_length_c                   21.0277(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.418(1)
_cell_angle_gamma                90.00
_cell_volume                     1955.64(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needles
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1068
_exptl_absorpt_coefficient_mu    1.375
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
? 
;

_diffrn_ambient_temperature      153(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  'Nonius Kappa CCD'
_diffrn_measurement_method       \w-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25019
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0987
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.16
_diffrn_reflns_theta_max         27.49
_reflns_number_total             25019
_reflns_number_gt                18715
_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 F^2^ against ALL reflections.  The weighted R-factor wR and 
goodness of fit S are based on F^2^, conventional R-factors R are based 
on F, with F set to zero for negative F^2^. The threshold expression of 
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F^2^ are statistically about twice as large as those based on F, and R- 
factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0023(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         25019
_refine_ls_number_parameters     264
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0692
_refine_ls_wR_factor_ref         0.1487
_refine_ls_wR_factor_gt          0.1358
_refine_ls_goodness_of_fit_ref   1.423
_refine_ls_restrained_S_all      1.423
_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
Ag Ag 0.13977(4) 0.237862(15) 0.104702(11) 0.02604(9) Uani 1 1 d . . .
N1 N 0.6515(5) 0.19057(16) 0.13647(11) 0.0222(6) Uani 1 1 d . . .
O1 O 0.4602(3) 0.15910(12) 0.15248(9) 0.0242(5) Uani 1 1 d . . .
O2 O 0.8399(3) 0.15112(13) 0.14311(9) 0.0216(5) Uani 1 1 d . . .
O3 O 0.6498(4) 0.25893(12) 0.11250(9) 0.0255(5) Uani 1 1 d . . .
S1 S 0.22356(12) 0.23448(5) -0.02268(3) 0.01728(17) Uani 1 1 d . . .
S2 S 0.63847(13) 0.33297(5) -0.07207(3) 0.02044(18) Uani 1 1 d . . .
S3 S 0.10860(13) 0.38829(5) 0.06369(3) 0.01781(18) Uani 1 1 d . . .
C1 C 0.4529(5) 0.46758(17) 0.00261(13) 0.0165(7) Uani 1 1 d . . .
C2 C 0.3409(5) 0.39085(17) 0.01024(12) 0.0124(6) Uani 1 1 d . . .
C3 C 0.3946(5) 0.32450(18) -0.02478(12) 0.0153(6) Uani 1 1 d . . .
C4 C 0.4125(5) 0.15297(17) -0.04351(13) 0.0158(6) Uani 1 1 d . . .
C5 C 0.6335(5) 0.14106(18) -0.01358(13) 0.0196(7) Uani 1 1 d . . .
H5 H 0.6932 0.1788 0.0183 0.024 Uiso 1 1 d R . .
C6 C 0.7672(6) 0.0750(2) -0.03027(14) 0.0252(7) Uani 1 1 d . . .
H6 H 0.9207 0.0667 -0.0098 0.030 Uiso 1 1 d R . .
C7 C 0.6785(5) 0.01999(19) -0.07674(14) 0.0259(8) Uani 1 1 d . . .
H7 H 0.7712 -0.0261 -0.0882 0.031 Uiso 1 1 d R . .
C8 C 0.4587(6) 0.03249(19) -0.10524(14) 0.0268(8) Uani 1 1 d . . .
H8 H 0.3975 -0.0055 -0.1368 0.032 Uiso 1 1 d R . .
C9 C 0.3209(5) 0.09882(17) -0.08987(13) 0.0192(7) Uani 1 1 d . . .
H9 H 0.1681 0.1075 -0.1107 0.023 Uiso 1 1 d R . .
C10 C 0.5554(5) 0.27642(17) -0.14180(13) 0.0167(7) Uani 1 1 d . . .
C11 C 0.3349(5) 0.28543(18) -0.17331(13) 0.0210(7) Uani 1 1 d . . .
H11 H 0.2238 0.3229 -0.1568 0.025 Uiso 1 1 d R . .
C12 C 0.2791(5) 0.2405(2) -0.22729(13) 0.0267(8) Uani 1 1 d . . .
H12 H 0.1268 0.2465 -0.2490 0.032 Uiso 1 1 d R . .
C13 C 0.4436(6) 0.1881(2) -0.25086(14) 0.0260(7) Uani 1 1 d . . .
H13 H 0.4036 0.1560 -0.2881 0.031 Uiso 1 1 d R . .
C14 C 0.6626(6) 0.1811(2) -0.22077(15) 0.0294(8) Uani 1 1 d . . .
H14 H 0.7780 0.1461 -0.2382 0.035 Uiso 1 1 d R . .
C15 C 0.7203(5) 0.22396(18) -0.16519(13) 0.0198(7) Uani 1 1 d . . .
H15 H 0.8715 0.2177 -0.1429 0.024 Uiso 1 1 d R . .
C16 C 0.2175(5) 0.45149(17) 0.12867(12) 0.0160(6) Uani 1 1 d . . .
C17 C 0.0612(6) 0.50721(19) 0.15197(13) 0.0232(7) Uani 1 1 d . . .
H17 H -0.0908 0.5149 0.1305 0.028 Uiso 1 1 d R . .
C18 C 0.1270(5) 0.55172(19) 0.20627(13) 0.0241(7) Uani 1 1 d . . .
H18 H 0.0179 0.5893 0.2235 0.029 Uiso 1 1 d R . .
C19 C 0.3487(6) 0.54230(19) 0.23559(14) 0.0251(8) Uani 1 1 d . . .
H19 H 0.3928 0.5728 0.2734 0.030 Uiso 1 1 d R . .
C20 C 0.5068(5) 0.48839(19) 0.21130(13) 0.0246(7) Uani 1 1 d . . .
H20 H 0.6630 0.4837 0.2308 0.029 Uiso 1 1 d R . .
C21 C 0.4398(5) 0.44185(18) 0.15781(13) 0.0216(7) Uani 1 1 d . . .
H21 H 0.5471 0.4029 0.1415 0.026 Uiso 1 1 d R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag 0.02268(14) 0.02105(15) 0.03462(15) 0.00684(11) 0.00372(10) -0.00156(12)
N1 0.0282(16) 0.0194(16) 0.0190(14) -0.0048(11) 0.0004(12) -0.0054(13)
O1 0.0193(12) 0.0212(13) 0.0330(12) 0.0029(9) 0.0092(10) -0.0029(10)
O2 0.0130(11) 0.0227(13) 0.0287(12) 0.0029(9) -0.0019(9) 0.0032(9)
O3 0.0447(14) 0.0130(12) 0.0183(11) 0.0133(9) -0.0003(10) 0.0005(11)
S1 0.0174(4) 0.0119(4) 0.0228(4) -0.0023(3) 0.0037(3) -0.0016(3)
S2 0.0202(4) 0.0178(4) 0.0241(4) -0.0067(3) 0.0075(3) -0.0051(3)
S3 0.0173(4) 0.0149(4) 0.0217(4) -0.0033(3) 0.0046(3) -0.0014(3)
C1 0.0189(17) 0.0169(17) 0.0139(14) -0.0030(13) 0.0008(12) 0.0047(13)
C2 0.0145(15) 0.0115(16) 0.0112(14) -0.0004(11) 0.0006(11) -0.0011(12)
C3 0.0162(15) 0.0145(17) 0.0150(14) 0.0018(12) -0.0013(12) -0.0030(13)
C4 0.0191(16) 0.0102(16) 0.0183(15) -0.0009(12) 0.0040(13) -0.0021(13)
C5 0.0238(17) 0.0188(18) 0.0164(15) 0.0019(12) 0.0026(13) -0.0021(14)
C6 0.0262(18) 0.025(2) 0.0250(17) 0.0066(14) 0.0035(14) 0.0040(15)
C7 0.0285(19) 0.0141(18) 0.0360(19) 0.0034(14) 0.0106(15) 0.0048(14)
C8 0.039(2) 0.0129(18) 0.0294(18) -0.0063(13) 0.0077(16) 0.0004(15)
C9 0.0219(16) 0.0134(17) 0.0221(16) 0.0009(12) 0.0008(13) -0.0046(14)
C10 0.0224(16) 0.0117(17) 0.0162(15) 0.0008(11) 0.0035(13) -0.0024(13)
C11 0.0252(17) 0.0179(18) 0.0201(17) 0.0051(12) 0.0028(13) 0.0017(14)
C12 0.0265(17) 0.036(2) 0.0174(16) 0.0080(14) 0.0029(13) -0.0006(16)
C13 0.0288(19) 0.026(2) 0.0229(17) -0.0040(14) -0.0012(15) -0.0063(16)
C14 0.034(2) 0.025(2) 0.0309(19) -0.0046(15) 0.0131(16) 0.0029(16)
C15 0.0186(16) 0.0224(19) 0.0182(16) 0.0014(13) -0.0007(13) 0.0025(14)
C16 0.0181(16) 0.0134(17) 0.0170(15) 0.0008(12) 0.0056(12) -0.0043(13)
C17 0.0263(18) 0.0178(18) 0.0264(17) -0.0003(13) 0.0098(14) 0.0000(14)
C18 0.0270(19) 0.0215(19) 0.0241(17) -0.0056(13) 0.0038(14) 0.0035(15)
C19 0.037(2) 0.0199(18) 0.0188(16) -0.0044(13) 0.0094(15) -0.0063(16)
C20 0.0232(17) 0.027(2) 0.0230(17) 0.0011(14) -0.0016(14) -0.0076(15)
C21 0.0262(18) 0.0169(18) 0.0226(16) -0.0003(13) 0.0096(14) -0.0009(14)

_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
Ag O2 2.3971(19) 1_455 ?
Ag O1 2.404(2) . ?
Ag S3 2.6122(8) . ?
Ag S1 2.7490(7) . ?
N1 O3 1.227(3) . ?
N1 O2 1.252(3) . ?
N1 O1 1.267(3) . ?
O2 Ag 2.3970(19) 1_655 ?
S1 C3 1.768(3) . ?
S1 C4 1.785(3) . ?
S2 C3 1.760(3) . ?
S2 C10 1.774(3) . ?
S3 C2 1.786(3) . ?
S3 C16 1.795(3) . ?
C1 C1 1.197(6) 3_665 ?
C1 C2 1.422(4) . ?
C2 C3 1.357(4) . ?
C4 C5 1.386(4) . ?
C4 C9 1.395(4) . ?
C5 C6 1.380(4) . ?
C5 H5 0.9601 . ?
C6 C7 1.400(4) . ?
C6 H6 0.9600 . ?
C7 C8 1.370(4) . ?
C7 H7 0.9601 . ?
C8 C9 1.389(4) . ?
C8 H8 0.9600 . ?
C9 H9 0.9601 . ?
C10 C15 1.384(4) . ?
C10 C11 1.391(4) . ?
C11 C12 1.374(4) . ?
C11 H11 0.9600 . ?
C12 C13 1.384(4) . ?
C12 H12 0.9600 . ?
C13 C14 1.369(5) . ?
C13 H13 0.9600 . ?
C14 C15 1.386(4) . ?
C14 H14 0.9600 . ?
C15 H15 0.9600 . ?
C16 C21 1.382(4) . ?
C16 C17 1.384(4) . ?
C17 C18 1.387(4) . ?
C17 H17 0.9600 . ?
C18 C19 1.379(4) . ?
C18 H18 0.9601 . ?
C19 C20 1.380(4) . ?
C19 H19 0.9600 . ?
C20 C21 1.393(4) . ?
C20 H20 0.9600 . ?
C21 H21 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ag O1 94.52(7) 1_455 . ?
O2 Ag S3 129.36(5) 1_455 . ?
O1 Ag S3 132.74(5) . . ?
O2 Ag S1 118.99(5) 1_455 . ?
O1 Ag S1 103.01(5) . . ?
S3 Ag S1 73.12(2) . . ?
O3 N1 O2 120.1(2) . . ?
O3 N1 O1 119.6(3) . . ?
O2 N1 O1 120.2(2) . . ?
N1 O1 Ag 108.22(17) . . ?
N1 O2 Ag 106.19(17) . 1_655 ?
C3 S1 C4 106.07(13) . . ?
C3 S1 Ag 97.77(9) . . ?
C4 S1 Ag 113.34(9) . . ?
C3 S2 C10 104.22(13) . . ?
C2 S3 C16 103.34(13) . . ?
C2 S3 Ag 101.05(9) . . ?
C16 S3 Ag 106.19(10) . . ?
C1 C1 C2 178.8(4) 3_665 . ?
C3 C2 C1 122.0(2) . . ?
C3 C2 S3 121.4(2) . . ?
C1 C2 S3 116.43(19) . . ?
C2 C3 S2 117.0(2) . . ?
C2 C3 S1 120.8(2) . . ?
S2 C3 S1 122.23(16) . . ?
C5 C4 C9 121.2(3) . . ?
C5 C4 S1 122.5(2) . . ?
C9 C4 S1 116.2(2) . . ?
C6 C5 C4 119.6(3) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 120.0(3) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 120.2 . . ?
C8 C7 C6 119.4(3) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 121.9(3) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 118.8 . . ?
C8 C9 C4 117.8(3) . . ?
C8 C9 H9 121.2 . . ?
C4 C9 H9 121.0 . . ?
C15 C10 C11 120.5(3) . . ?
C15 C10 S2 117.7(2) . . ?
C11 C10 S2 121.8(2) . . ?
C12 C11 C10 119.6(3) . . ?
C12 C11 H11 121.0 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C13 120.0(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.7(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.4 . . ?
C10 C15 C14 118.8(3) . . ?
C10 C15 H15 120.0 . . ?
C14 C15 H15 121.2 . . ?
C21 C16 C17 120.6(3) . . ?
C21 C16 S3 122.5(2) . . ?
C17 C16 S3 116.7(2) . . ?
C16 C17 C18 119.4(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.6 . . ?
C19 C18 C17 120.3(3) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 120.3(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C21 119.7(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.2 . . ?
C16 C21 C20 119.6(3) . . ?
C16 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?

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
O3 N1 O1 Ag 13.7(3) . . . . ?
O2 N1 O1 Ag -164.00(19) . . . . ?
O2 Ag O1 N1 176.78(16) 1_455 . . . ?
S3 Ag O1 N1 -23.28(19) . . . . ?
S1 Ag O1 N1 55.63(17) . . . . ?
O3 N1 O2 Ag 1.7(3) . . . 1_655 ?
O1 N1 O2 Ag 179.33(19) . . . 1_655 ?
O2 Ag S1 C3 165.93(11) 1_455 . . . ?
O1 Ag S1 C3 -91.33(11) . . . . ?
S3 Ag S1 C3 39.80(10) . . . . ?
O2 Ag S1 C4 -82.77(12) 1_455 . . . ?
O1 Ag S1 C4 19.97(12) . . . . ?
S3 Ag S1 C4 151.10(11) . . . . ?
O2 Ag S3 C2 -152.48(11) 1_455 . . . ?
O1 Ag S3 C2 53.77(11) . . . . ?
S1 Ag S3 C2 -38.51(9) . . . . ?
O2 Ag S3 C16 99.98(11) 1_455 . . . ?
O1 Ag S3 C16 -53.78(11) . . . . ?
S1 Ag S3 C16 -146.06(10) . . . . ?
C1 C1 C2 C3 -142(19) 3_665 . . . ?
C1 C1 C2 S3 43(19) 3_665 . . . ?
C16 S3 C2 C3 144.5(2) . . . . ?
Ag S3 C2 C3 34.7(2) . . . . ?
C16 S3 C2 C1 -40.5(3) . . . . ?
Ag S3 C2 C1 -150.2(2) . . . . ?
C1 C2 C3 S2 8.9(4) . . . . ?
S3 C2 C3 S2 -176.31(15) . . . . ?
C1 C2 C3 S1 -170.7(2) . . . . ?
S3 C2 C3 S1 4.1(3) . . . . ?
C10 S2 C3 C2 -143.8(2) . . . . ?
C10 S2 C3 S1 35.8(2) . . . . ?
C4 S1 C3 C2 -155.0(2) . . . . ?
Ag S1 C3 C2 -37.9(2) . . . . ?
C4 S1 C3 S2 25.4(2) . . . . ?
Ag S1 C3 S2 142.52(16) . . . . ?
C3 S1 C4 C5 51.4(3) . . . . ?
Ag S1 C4 C5 -54.7(2) . . . . ?
C3 S1 C4 C9 -131.7(2) . . . . ?
Ag S1 C4 C9 122.22(19) . . . . ?
C9 C4 C5 C6 0.7(4) . . . . ?
S1 C4 C5 C6 177.5(2) . . . . ?
C4 C5 C6 C7 -0.6(4) . . . . ?
C5 C6 C7 C8 0.0(4) . . . . ?
C6 C7 C8 C9 0.6(4) . . . . ?
C7 C8 C9 C4 -0.5(4) . . . . ?
C5 C4 C9 C8 -0.1(4) . . . . ?
S1 C4 C9 C8 -177.1(2) . . . . ?
C3 S2 C10 C15 -135.5(2) . . . . ?
C3 S2 C10 C11 46.1(3) . . . . ?
C15 C10 C11 C12 1.4(4) . . . . ?
S2 C10 C11 C12 179.7(2) . . . . ?
C10 C11 C12 C13 -1.4(4) . . . . ?
C11 C12 C13 C14 -0.4(5) . . . . ?
C12 C13 C14 C15 2.3(5) . . . . ?
C11 C10 C15 C14 0.5(4) . . . . ?
S2 C10 C15 C14 -177.9(2) . . . . ?
C13 C14 C15 C10 -2.3(5) . . . . ?
C2 S3 C16 C21 -49.3(3) . . . . ?
Ag S3 C16 C21 56.6(2) . . . . ?
C2 S3 C16 C17 135.4(2) . . . . ?
Ag S3 C16 C17 -118.7(2) . . . . ?
C21 C16 C17 C18 -2.0(4) . . . . ?
S3 C16 C17 C18 173.3(2) . . . . ?
C16 C17 C18 C19 2.0(4) . . . . ?
C17 C18 C19 C20 -0.2(5) . . . . ?
C18 C19 C20 C21 -1.6(4) . . . . ?
C17 C16 C21 C20 0.3(4) . . . . ?
S3 C16 C21 C20 -174.8(2) . . . . ?
C19 C20 C21 C16 1.5(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.320
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.158