# Copyright The Royal Society of Chemistry, 1998

#====================================================================

# "Coordination Chemistry of 1,1'-Bis(diphenylthiophosphoryl)ferrocene
# (dptpf) Toward Silver(I). Crystal Structure of the Polymeric Complex
# [Ag2(m-dptpf){(SPPh2)2CH2}2]n(ClO4)2n"
# M. Concepcion Gimeno, Peter G. Jones, Antonio Laguna, Cristina Sarroca
# Departamento de Quimica Inorganica, Instituto de Ciencia de Materiales
# de Aragon, Universidad de Zaragoza, Zaragoza-CSIC, 50009 Zaragoza, Spain
#=======================================================================

data_snail     #(complex 6 in the MS)

_audit_creation_method            SHELXL
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum             'C87 H78 Ag2 Cl8 Fe O8 P6 S6'
_chemical_formula_weight          2184.86
_chemical_melting_point           ?
_chemical_compound_source         ?

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'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P'  'P'   0.1023   0.0942
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 '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'
 'Fe'  'Fe'   0.3463   0.8444
 '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

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                    26.933(4)
_cell_length_b                    11.2087(12)
_cell_length_c                    31.404(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  105.737(8)
_cell_angle_gamma                 90.00
_cell_volume                      9124.9(18)
_cell_formula_units_Z             '4 (based on formula with 1 Fe)'
_cell_measurement_temperature     173(2)
_cell_measurement_reflns_used     58
_cell_measurement_theta_min       3.5
_cell_measurement_theta_max       12.5

_exptl_crystal_description        'plate fragment'
_exptl_crystal_colour             yellow
_exptl_crystal_size_max           0.75
_exptl_crystal_size_mid           0.40
_exptl_crystal_size_min           0.12
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.590
_exptl_crystal_density_method     ?
_exptl_crystal_F_000              4424
_exptl_absorpt_coefficient_mu     1.113
_exptl_absorpt_correction_type    none
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?

_exptl_special_details
;
 Psi-scans displayed no significant intensity variations, therefore no
 absorption correction was applied.
;

_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        'Siemens P4'
_diffrn_measurement_method        \w-scans
_diffrn_standards_number          3
_diffrn_standards_interval_count  247
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         0
_diffrn_reflns_number             8146
_diffrn_reflns_av_R_equivalents   0.0342
_diffrn_reflns_av_sigmaI/netI     0.1271
_diffrn_reflns_limit_h_min        -32
_diffrn_reflns_limit_h_max        0
_diffrn_reflns_limit_k_min        0
_diffrn_reflns_limit_k_max        13
_diffrn_reflns_limit_l_min        -35
_diffrn_reflns_limit_l_max        36
_diffrn_reflns_theta_min          3.07
_diffrn_reflns_theta_max          25.00
_reflns_number_total              8001
_reflns_number_observed           4177
_reflns_observed_criterion        >2sigma(I)

_computing_data_collection        'Siemens XSCANS'
_computing_cell_refinement        'Siemens XSCANS'
_computing_data_reduction         'Siemens XSCANS'
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics     'Siemens XP'
_computing_publication_material   SHELXL-93

_refine_special_details
;
 Refinement on F^2^ for ALL reflections except for 5 with very negative F^2^
 or flagged by the user for potential systematic errors.  Weighted R-factors
 wR and all goodnesses 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 observed criterion
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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.

 The major features of residual electron density are near C98 and probably
 indicate disorder of this solvent molecule.
;

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme
 'calc w=1/[\s^2^(Fo^2^)+(0.0772P)^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     riding
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          7996
_refine_ls_number_parameters      526
_refine_ls_number_restraints      425
_refine_ls_R_factor_all           0.1236
_refine_ls_R_factor_obs           0.0597
_refine_ls_wR_factor_all          0.1558
_refine_ls_wR_factor_obs          0.1337
_refine_ls_goodness_of_fit_all    0.866
_refine_ls_goodness_of_fit_obs    1.073
_refine_ls_restrained_S_all       0.872
_refine_ls_restrained_S_obs       1.040
_refine_ls_shift/esd_max          0.001
_refine_ls_shift/esd_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_thermal_displace_type
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_group
Ag Ag 0.31749(2) 0.72236(6) 0.01586(2) 0.0439(2) Uani 1 d . .
Fe Fe 0.5000 1.0000 0.0000 0.0317(4) Uani 1 d S .
P1 P 0.44798(7) 0.8225(2) 0.06679(6) 0.0242(4) Uani 1 d . .
P2 P 0.25748(6) 0.7657(2) 0.10592(6) 0.0243(4) Uani 1 d . .
P3 P 0.18962(7) 0.9919(2) 0.07260(6) 0.0251(4) Uani 1 d . .
S1 S 0.37810(7) 0.8934(2) 0.04678(6) 0.0318(4) Uani 1 d . .
S2 S 0.25068(7) 0.6572(2) 0.05424(6) 0.0299(4) Uani 1 d . .
S3 S 0.13716(7) 0.8966(2) 0.03021(6) 0.0337(4) Uani 1 d . .
C1 C 0.2535(3) 0.9244(6) 0.0904(2) 0.029(2) Uani 1 d . .
H1A H 0.2740(3) 0.9703(6) 0.1161(2) 0.035 Uiso 1 calc R .
H1B H 0.2702(3) 0.9344(6) 0.0662(2) 0.035 Uiso 1 calc R .
C11 C 0.4856(2) 0.8475(6) 0.0290(2) 0.0262(15) Uani 1 d DU .
C12 C 0.4667(3) 0.8373(6) -0.0183(2) 0.042(2) Uani 1 d DU .
H12 H 0.4320(3) 0.8224(6) -0.0345(2) 0.050 Uiso 1 calc R .
C13 C 0.5088(4) 0.8535(7) -0.0363(3) 0.057(2) Uani 1 d DU .
H13 H 0.5074(4) 0.8528(7) -0.0668(3) 0.068 Uiso 1 calc R .
C14 C 0.5535(4) 0.8710(7) -0.0009(3) 0.059(2) Uani 1 d DU .
H14 H 0.5874(4) 0.8832(7) -0.0037(3) 0.071 Uiso 1 calc R .
C15 C 0.5398(3) 0.8677(6) 0.0390(3) 0.041(2) Uani 1 d DU .
H15 H 0.5627(3) 0.8771(6) 0.0677(3) 0.050 Uiso 1 calc R .
C21 C 0.4833(2) 0.8856(6) 0.1191(2) 0.029(2) Uani 1 d DU .
C22 C 0.5259(3) 0.8249(7) 0.1457(2) 0.044(2) Uani 1 d DU .
H22 H 0.5363(3) 0.7510(7) 0.1361(2) 0.052 Uiso 1 calc R .
C23 C 0.5530(3) 0.8723(8) 0.1863(3) 0.054(2) Uani 1 d DU .
H23 H 0.5814(3) 0.8303(8) 0.2048(3) 0.064 Uiso 1 calc R .
C24 C 0.5382(3) 0.9808(8) 0.1994(3) 0.054(2) Uani 1 d DU .
H24 H 0.5573(3) 1.0144(8) 0.2267(3) 0.065 Uiso 1 calc R .
C25 C 0.4964(3) 1.0419(7) 0.1737(2) 0.045(2) Uani 1 d DU .
H25 H 0.4864(3) 1.1163(7) 0.1833(2) 0.055 Uiso 1 calc R .
C26 C 0.4687(3) 0.9932(6) 0.1334(2) 0.037(2) Uani 1 d DU .
H26 H 0.4395(3) 1.0343(6) 0.1156(2) 0.044 Uiso 1 calc R .
C31 C 0.4484(2) 0.6615(6) 0.0739(2) 0.0240(14) Uani 1 d DU .
C32 C 0.4167(3) 0.6103(6) 0.0962(2) 0.032(2) Uani 1 d DU .
H32 H 0.3949(3) 0.6596(6) 0.1079(2) 0.038 Uiso 1 calc R .
C33 C 0.4158(3) 0.4888(6) 0.1021(2) 0.038(2) Uani 1 d DU .
H33 H 0.3940(3) 0.4549(6) 0.1181(2) 0.046 Uiso 1 calc R .
C34 C 0.4466(3) 0.4172(6) 0.0848(2) 0.039(2) Uani 1 d DU .
H34 H 0.4460(3) 0.3331(6) 0.0885(2) 0.046 Uiso 1 calc R .
C35 C 0.4784(3) 0.4668(6) 0.0622(2) 0.039(2) Uani 1 d DU .
H35 H 0.4997(3) 0.4168(6) 0.0501(2) 0.046 Uiso 1 calc R .
C36 C 0.4798(3) 0.5884(6) 0.0568(2) 0.036(2) Uani 1 d DU .
H36 H 0.5023(3) 0.6223(6) 0.0414(2) 0.043 Uiso 1 calc R .
C41 C 0.2088(3) 0.7330(6) 0.1337(2) 0.030(2) Uani 1 d DU .
C42 C 0.1632(3) 0.6746(6) 0.1122(3) 0.038(2) Uani 1 d DU .
H42 H 0.1577(3) 0.6475(6) 0.0827(3) 0.046 Uiso 1 calc R .
C43 C 0.1257(3) 0.6563(7) 0.1347(3) 0.050(2) Uani 1 d DU .
H43 H 0.0950(3) 0.6143(7) 0.1205(3) 0.060 Uiso 1 calc R .
C44 C 0.1324(3) 0.6974(7) 0.1762(3) 0.053(2) Uani 1 d DU .
H44 H 0.1057(3) 0.6871(7) 0.1905(3) 0.063 Uiso 1 calc R .
C45 C 0.1776(3) 0.7541(7) 0.1982(3) 0.051(2) Uani 1 d DU .
H45 H 0.1823(3) 0.7812(7) 0.2277(3) 0.061 Uiso 1 calc R .
C46 C 0.2160(3) 0.7716(7) 0.1773(2) 0.039(2) Uani 1 d DU .
H46 H 0.2473(3) 0.8098(7) 0.1925(2) 0.047 Uiso 1 calc R .
C51 C 0.3186(3) 0.7425(6) 0.1465(2) 0.0264(15) Uani 1 d DU .
C52 C 0.3558(3) 0.8302(6) 0.1613(2) 0.031(2) Uani 1 d DU .
H52 H 0.3496(3) 0.9094(6) 0.1504(2) 0.037 Uiso 1 calc R .
C53 C 0.4013(3) 0.8028(7) 0.1916(2) 0.036(2) Uani 1 d DU .
H53 H 0.4264(3) 0.8634(7) 0.2019(2) 0.043 Uiso 1 calc R .
C54 C 0.4110(3) 0.6873(7) 0.2072(2) 0.040(2) Uani 1 d DU .
H54 H 0.4428(3) 0.6690(7) 0.2281(2) 0.048 Uiso 1 calc R .
C55 C 0.3751(3) 0.5988(7) 0.1927(2) 0.038(2) Uani 1 d DU .
H55 H 0.3823(3) 0.5193(7) 0.2030(2) 0.045 Uiso 1 calc R .
C56 C 0.3285(3) 0.6266(6) 0.1629(2) 0.031(2) Uani 1 d DU .
H56 H 0.3031(3) 0.5664(6) 0.1535(2) 0.037 Uiso 1 calc R .
C61 C 0.1703(3) 1.0230(6) 0.1223(2) 0.034(2) Uani 1 d DU .
C62 C 0.2048(3) 1.0630(7) 0.1606(2) 0.045(2) Uani 1 d DU .
H62 H 0.2404(3) 1.0725(7) 0.1624(2) 0.054 Uiso 1 calc R .
C63 C 0.1852(5) 1.0892(8) 0.1971(3) 0.074(3) Uani 1 d DU .
H63 H 0.2080(5) 1.1183(8) 0.2237(3) 0.089 Uiso 1 calc R .
C64 C 0.1345(5) 1.0739(9) 0.1950(3) 0.086(4) Uani 1 d DU .
H64 H 0.1222(5) 1.0915(9) 0.2199(3) 0.104 Uiso 1 calc R .
C65 C 0.1014(5) 1.0330(9) 0.1570(3) 0.080(3) Uani 1 d DU .
H65 H 0.0660(5) 1.0226(9) 0.1556(3) 0.096 Uiso 1 calc R .
C66 C 0.1184(3) 1.0063(7) 0.1201(3) 0.050(2) Uani 1 d DU .
H66 H 0.0951(3) 0.9771(7) 0.0938(3) 0.060 Uiso 1 calc R .
C71 C 0.1996(3) 1.1356(6) 0.0495(2) 0.028(2) Uani 1 d DU .
C72 C 0.2319(3) 1.2190(7) 0.0747(2) 0.046(2) Uani 1 d DU .
H72 H 0.2514(3) 1.1999(7) 0.1040(2) 0.055 Uiso 1 calc R .
C73 C 0.2362(4) 1.3311(7) 0.0575(3) 0.055(2) Uani 1 d DU .
H73 H 0.2585(4) 1.3886(7) 0.0750(3) 0.066 Uiso 1 calc R .
C74 C 0.2085(3) 1.3593(7) 0.0156(3) 0.048(2) Uani 1 d DU .
H74 H 0.2112(3) 1.4367(7) 0.0041(3) 0.058 Uiso 1 calc R .
C75 C 0.1767(3) 1.2759(7) -0.0099(3) 0.047(2) Uani 1 d DU .
H75 H 0.1583(3) 1.2948(7) -0.0394(3) 0.057 Uiso 1 calc R .
C76 C 0.1712(3) 1.1637(7) 0.0072(2) 0.035(2) Uani 1 d DU .
H76 H 0.1482(3) 1.1070(7) -0.0102(2) 0.043 Uiso 1 calc R .
Cl1 Cl 0.36073(8) 0.2073(2) 0.17555(7) 0.0492(5) Uani 1 d DU .
O1 O 0.3280(3) 0.1169(7) 0.1614(4) 0.177(5) Uani 1 d DU .
O2 O 0.3887(4) 0.2310(12) 0.1470(4) 0.205(6) Uani 1 d DU .
O3 O 0.3298(4) 0.3053(8) 0.1779(4) 0.153(4) Uani 1 d DU .
O4 O 0.3945(4) 0.1709(12) 0.2154(3) 0.170(5) Uani 1 d DU .
C98 C 0.2177(6) 0.4112(15) 0.1871(4) 0.145(6) Uiso 1 d D .
H98A H 0.2462(6) 0.3524(15) 0.1940(4) 0.174 Uiso 1 calc R .
H98B H 0.2314(6) 0.4887(15) 0.1803(4) 0.174 Uiso 1 calc R .
Cl97 Cl 0.18936(14) 0.4267(4) 0.23430(15) 0.144(2) Uani 1 d D .
Cl98 Cl 0.1620(2) 0.3567(4) 0.1369(2) 0.151(2) Uani 1 d D .
C99 C 0.0000 0.8293(12) 0.2500 0.067(4) Uiso 1 d SD .
H99A H -0.0303 0.7776(12) 0.2377 0.080 Uiso 0.50 calc PR .
H99B H 0.0303 0.7776(12) 0.2623 0.080 Uiso 0.50 calc PR .
Cl99 Cl 0.0110(2) 0.9187(4) 0.20933(13) 0.154(2) Uani 1 d D .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Ag 0.0361(3) 0.0499(4) 0.0436(4) -0.0189(3) 0.0074(3) -0.0036(3)
Fe 0.0386(9) 0.0218(8) 0.0430(9) 0.0024(7) 0.0253(7) 0.0036(7)
P1 0.0255(9) 0.0220(10) 0.0256(10) -0.0008(8) 0.0080(8) -0.0004(8)
P2 0.0258(9) 0.0207(9) 0.0272(10) -0.0009(8) 0.0084(8) -0.0027(8)
P3 0.0304(10) 0.0225(10) 0.0242(9) -0.0019(8) 0.0105(8) -0.0018(8)
S1 0.0252(9) 0.0248(10) 0.0444(11) -0.0004(9) 0.0077(8) 0.0010(8)
S2 0.0343(10) 0.0226(9) 0.0312(10) -0.0059(8) 0.0059(8) -0.0022(8)
S3 0.0306(10) 0.0319(11) 0.0371(11) -0.0091(9) 0.0066(8) -0.0044(9)
C1 0.032(4) 0.025(4) 0.031(4) -0.002(3) 0.008(3) -0.007(3)
C11 0.031(4) 0.020(4) 0.031(4) 0.004(3) 0.013(3) 0.004(3)
C12 0.066(5) 0.028(4) 0.037(4) 0.002(4) 0.025(4) 0.002(4)
C13 0.100(7) 0.025(4) 0.070(5) 0.001(4) 0.065(5) 0.000(5)
C14 0.070(5) 0.026(5) 0.105(7) 0.023(5) 0.063(5) 0.020(4)
C15 0.032(4) 0.027(4) 0.070(5) 0.015(4) 0.021(4) 0.006(3)
C21 0.029(4) 0.029(4) 0.029(4) -0.003(3) 0.012(3) -0.009(3)
C22 0.053(5) 0.040(5) 0.035(4) -0.002(3) 0.006(4) -0.002(4)
C23 0.054(5) 0.054(5) 0.042(5) 0.007(4) -0.004(4) -0.011(4)
C24 0.064(6) 0.061(6) 0.033(4) -0.004(4) 0.007(4) -0.023(4)
C25 0.068(5) 0.037(5) 0.032(4) -0.014(3) 0.015(4) -0.019(4)
C26 0.051(5) 0.034(4) 0.030(4) -0.006(3) 0.017(3) -0.012(3)
C31 0.029(4) 0.025(4) 0.015(3) -0.001(3) -0.001(3) 0.002(3)
C32 0.046(4) 0.025(4) 0.026(4) 0.000(3) 0.013(3) 0.003(3)
C33 0.049(5) 0.034(4) 0.036(4) 0.005(4) 0.018(4) -0.004(4)
C34 0.059(5) 0.017(4) 0.038(4) 0.006(3) 0.009(4) 0.003(3)
C35 0.046(5) 0.030(4) 0.041(5) -0.001(4) 0.013(4) 0.013(4)
C36 0.038(4) 0.037(4) 0.035(4) 0.001(4) 0.014(3) 0.003(3)
C41 0.032(4) 0.021(4) 0.037(4) 0.007(3) 0.011(3) 0.001(3)
C42 0.034(4) 0.034(4) 0.047(5) 0.008(4) 0.010(3) -0.006(3)
C43 0.050(5) 0.047(5) 0.061(5) 0.011(4) 0.026(4) -0.009(4)
C44 0.043(4) 0.056(6) 0.070(5) 0.016(5) 0.035(4) 0.001(4)
C45 0.071(5) 0.048(6) 0.044(5) 0.008(4) 0.034(4) -0.002(4)
C46 0.050(4) 0.033(4) 0.038(4) 0.002(4) 0.016(3) -0.006(4)
C51 0.033(4) 0.030(4) 0.018(3) 0.004(3) 0.010(3) 0.002(3)
C52 0.040(4) 0.029(4) 0.028(4) -0.004(3) 0.015(3) -0.006(3)
C53 0.036(4) 0.044(4) 0.028(4) -0.008(3) 0.006(3) -0.011(4)
C54 0.039(4) 0.056(5) 0.020(4) -0.002(3) 0.001(3) 0.000(4)
C55 0.042(4) 0.036(4) 0.032(4) 0.003(3) 0.008(3) 0.005(3)
C56 0.034(4) 0.032(4) 0.029(4) 0.003(3) 0.010(3) -0.007(3)
C61 0.054(4) 0.024(4) 0.025(4) 0.002(3) 0.011(3) 0.008(4)
C62 0.067(5) 0.035(5) 0.030(4) -0.005(4) 0.008(4) 0.004(4)
C63 0.150(8) 0.045(6) 0.033(5) -0.002(4) 0.033(6) 0.019(7)
C64 0.159(9) 0.071(8) 0.056(5) 0.021(5) 0.075(7) 0.051(8)
C65 0.122(8) 0.071(7) 0.071(6) 0.024(6) 0.068(6) 0.033(6)
C66 0.059(5) 0.052(5) 0.048(5) 0.015(4) 0.031(4) 0.011(4)
C71 0.033(4) 0.025(4) 0.029(4) 0.000(3) 0.014(3) 0.003(3)
C72 0.070(6) 0.032(4) 0.032(4) -0.002(3) 0.007(4) -0.016(4)
C73 0.077(6) 0.034(4) 0.056(5) -0.001(4) 0.020(4) -0.012(4)
C74 0.056(5) 0.032(4) 0.064(5) 0.014(4) 0.030(4) 0.007(4)
C75 0.042(5) 0.048(5) 0.055(5) 0.026(4) 0.019(4) 0.005(4)
C76 0.019(4) 0.042(4) 0.044(4) 0.006(4) 0.006(3) -0.001(3)
Cl1 0.0436(12) 0.0444(13) 0.0536(13) 0.0020(11) 0.0030(10) -0.0104(10)
O1 0.109(7) 0.044(5) 0.297(14) -0.011(6) -0.083(7) -0.026(4)
O2 0.179(10) 0.261(13) 0.223(11) 0.188(11) 0.136(9) 0.116(8)
O3 0.197(10) 0.081(6) 0.176(9) -0.048(6) 0.041(7) 0.051(6)
O4 0.120(7) 0.269(13) 0.086(6) 0.067(7) -0.033(5) -0.010(7)
Cl97 0.096(3) 0.128(3) 0.162(4) 0.052(3) -0.044(2) -0.006(2)
Cl98 0.202(5) 0.104(3) 0.185(4) 0.039(3) 0.115(4) 0.063(3)
Cl99 0.192(4) 0.185(4) 0.097(3) 0.035(3) 0.059(3) -0.048(4)

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

 Non-bonded distances:
     5.952 (0.001)  Ag - Fe
     3.554 (0.001)  Ag - Ag_$1

 Operator for generating equivalent atoms:
 $1   -x+1/2, -y+3/2, -z


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

 - 4.147 (0.099) x + 11.055 (0.007) y - 0.467 (0.116) z = 7.337 (0.056)

 *    0.005 (0.004)  C11
 *   -0.007 (0.005)  C12
 *    0.006 (0.005)  C13
 *   -0.003 (0.005)  C14
 *   -0.002 (0.005)  C15
      1.645 (0.003)  Fe

 Rms deviation of fitted atoms =   0.005
;

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 S3 2.514(2) 7_565 Y
Ag S2 2.530(2) . Y
Ag S1 2.534(2) . Y
Ag S2 2.801(2) 7_565 Y
P1 C11 1.780(7) . Y
P1 C21 1.804(7) . Y
P1 C31 1.817(7) . Y
P1 S1 1.982(2) . Y
P2 C41 1.800(7) . Y
P2 C51 1.806(7) . Y
P2 C1 1.840(7) . Y
P2 S2 1.997(2) . Y
P3 C61 1.809(7) . Y
P3 C71 1.816(7) . Y
P3 C1 1.822(7) . Y
P3 S3 1.972(2) . Y
S2 Ag 2.801(2) 7_565 ?
S3 Ag 2.514(2) 7_565 ?
C11 C15 1.425(9) . ?
C11 C12 1.439(9) . ?
C12 C13 1.411(10) . ?
C13 C14 1.413(13) . ?
C14 C15 1.398(11) . ?
C21 C26 1.381(9) . ?
C21 C22 1.400(9) . ?
C22 C23 1.391(10) . ?
C23 C24 1.377(11) . ?
C24 C25 1.377(10) . ?
C25 C26 1.394(9) . ?
C31 C32 1.368(9) . ?
C31 C36 1.387(9) . ?
C32 C33 1.375(9) . ?
C33 C34 1.369(9) . ?
C34 C35 1.370(9) . ?
C35 C36 1.376(9) . ?
C41 C42 1.394(9) . ?
C41 C46 1.396(9) . ?
C42 C43 1.393(9) . ?
C43 C44 1.350(10) . ?
C44 C45 1.381(10) . ?
C45 C46 1.384(9) . ?
C51 C52 1.392(9) . ?
C51 C56 1.396(9) . ?
C52 C53 1.366(9) . ?
C53 C54 1.385(10) . ?
C54 C55 1.373(9) . ?
C55 C56 1.383(9) . ?
C61 C62 1.379(9) . ?
C61 C66 1.393(10) . ?
C62 C63 1.418(11) . ?
C63 C64 1.361(13) . ?
C64 C65 1.361(13) . ?
C65 C66 1.389(11) . ?
C71 C72 1.372(9) . ?
C71 C76 1.379(9) . ?
C72 C73 1.384(10) . ?
C73 C74 1.363(10) . ?
C74 C75 1.370(10) . ?
C75 C76 1.390(9) . ?
Cl1 O1 1.338(7) . ?
Cl1 O2 1.345(8) . ?
Cl1 O3 1.392(8) . ?
Cl1 O4 1.393(8) . ?
C98 Cl97 1.851(13) . ?
C98 Cl98 1.956(13) . ?
C99 Cl99 1.712(8) 2 ?
C99 Cl99 1.712(8) . ?

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
S3 Ag S2 129.81(6) 7_565 . Y
S3 Ag S1 104.99(6) 7_565 . Y
S2 Ag S1 120.23(6) . . Y
S3 Ag S2 96.93(6) 7_565 7_565 Y
S2 Ag S2 96.57(6) . 7_565 Y
S1 Ag S2 98.81(6) . 7_565 Y
C11 P1 C21 106.8(3) . . Y
C11 P1 C31 104.7(3) . . Y
C21 P1 C31 107.1(3) . . Y
C11 P1 S1 112.9(2) . . Y
C21 P1 S1 110.6(2) . . Y
C31 P1 S1 114.3(2) . . Y
C41 P2 C51 105.8(3) . . Y
C41 P2 C1 109.1(3) . . Y
C51 P2 C1 107.7(3) . . Y
C41 P2 S2 110.6(2) . . Y
C51 P2 S2 110.5(2) . . Y
C1 P2 S2 112.8(2) . . Y
C61 P3 C71 106.3(3) . . Y
C61 P3 C1 106.5(3) . . Y
C71 P3 C1 105.1(3) . . Y
C61 P3 S3 111.5(2) . . Y
C71 P3 S3 111.6(2) . . Y
C1 P3 S3 115.2(2) . . Y
P1 S1 Ag 106.01(9) . . Y
P2 S2 Ag 106.91(9) . . Y
P2 S2 Ag 103.95(9) . 7_565 Y
Ag S2 Ag 83.43(6) . 7_565 Y
P3 S3 Ag 107.74(9) . 7_565 Y
P3 C1 P2 117.7(4) . . Y
C15 C11 C12 107.2(7) . . ?
C15 C11 P1 127.8(6) . . ?
C12 C11 P1 124.7(5) . . ?
C13 C12 C11 107.7(7) . . ?
C12 C13 C14 108.0(7) . . ?
C15 C14 C13 109.0(7) . . ?
C14 C15 C11 108.0(7) . . ?
C26 C21 C22 119.3(7) . . ?
C26 C21 P1 120.9(5) . . ?
C22 C21 P1 119.9(5) . . ?
C23 C22 C21 120.3(7) . . ?
C24 C23 C22 119.2(8) . . ?
C23 C24 C25 121.5(8) . . ?
C24 C25 C26 119.2(8) . . ?
C21 C26 C25 120.6(7) . . ?
C32 C31 C36 118.8(7) . . ?
C32 C31 P1 119.7(5) . . ?
C36 C31 P1 121.5(5) . . ?
C31 C32 C33 121.4(7) . . ?
C34 C33 C32 119.5(7) . . ?
C33 C34 C35 119.9(7) . . ?
C34 C35 C36 120.6(7) . . ?
C35 C36 C31 119.8(7) . . ?
C42 C41 C46 119.4(7) . . ?
C42 C41 P2 121.5(5) . . ?
C46 C41 P2 119.0(5) . . ?
C43 C42 C41 119.2(7) . . ?
C44 C43 C42 120.9(8) . . ?
C43 C44 C45 120.6(8) . . ?
C44 C45 C46 119.9(8) . . ?
C45 C46 C41 119.8(7) . . ?
C52 C51 C56 119.0(6) . . ?
C52 C51 P2 124.8(5) . . ?
C56 C51 P2 116.2(5) . . ?
C53 C52 C51 120.2(7) . . ?
C52 C53 C54 120.3(7) . . ?
C55 C54 C53 120.6(7) . . ?
C54 C55 C56 119.4(7) . . ?
C55 C56 C51 120.4(7) . . ?
C62 C61 C66 121.2(7) . . ?
C62 C61 P3 122.1(6) . . ?
C66 C61 P3 116.7(6) . . ?
C61 C62 C63 117.5(8) . . ?
C64 C63 C62 121.5(9) . . ?
C63 C64 C65 119.7(10) . . ?
C64 C65 C66 121.2(10) . . ?
C65 C66 C61 118.9(9) . . ?
C72 C71 C76 120.0(7) . . ?
C72 C71 P3 120.9(5) . . ?
C76 C71 P3 118.9(5) . . ?
C71 C72 C73 120.0(7) . . ?
C74 C73 C72 120.4(8) . . ?
C73 C74 C75 119.8(8) . . ?
C74 C75 C76 120.5(7) . . ?
C71 C76 C75 119.3(7) . . ?
O1 Cl1 O2 111.5(9) . . ?
O1 Cl1 O3 105.3(6) . . ?
O2 Cl1 O3 109.4(7) . . ?
O1 Cl1 O4 106.7(7) . . ?
O2 Cl1 O4 108.0(7) . . ?
O3 Cl1 O4 116.0(7) . . ?
Cl97 C98 Cl98 106.4(8) . . ?
Cl99 C99 Cl99 108.3(8) 2 . ?

_refine_diff_density_max    2.523
_refine_diff_density_min   -1.235
_refine_diff_density_rms    0.107

#============================END