#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/83/7008313.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7008313
loop_
_publ_author_name
'Shafaei-Fallah, Maryam'
'Anson, Christopher E.'
'Fenske, Dieter'
'Rothenberger, Alexander'
_publ_section_title
;
 Functionalised trimethylsilyl reagents in cluster synthesis: reactions
 of Ph2P(S)SSiMe3 with group 11 salts.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2300
_journal_page_last               2304
_journal_paper_doi               10.1039/b501360g
_journal_year                    2005
_chemical_formula_sum            'C80.5 H77 Ag2 Cl9 P6 S4'
_chemical_formula_weight         1893.27
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.05(2)
_cell_angle_beta                 100.80(2)
_cell_angle_gamma                109.33(2)
_cell_formula_units_Z            2
_cell_length_a                   11.989(3)
_cell_length_b                   13.981(4)
_cell_length_c                   27.467(8)
_cell_measurement_reflns_used    5157
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.05
_cell_measurement_theta_min      1.64
_cell_volume                     4197(2)
_computing_cell_refinement       'X-Area 1.09 (Stoe & Cie GmbH, 2000)'
_computing_data_collection       'WinXpose 1.05 (Stoe & Cie GmbH, 2000)'
_computing_data_reduction        'X-Area 1.09 (Stoe & Cie GmbH, 2000)'
_computing_molecular_graphics    'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_publication_material  'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_structure_refinement  'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_structure_solution    'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.667
_diffrn_measured_fraction_theta_full 0.508
_diffrn_measured_fraction_theta_max 0.508
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0676
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            8517
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.009
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1922
_refine_diff_density_max         1.764
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         7512
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1415
_refine_ls_R_factor_gt           0.1033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1728P)²+21.1059P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2688
_refine_ls_wR_factor_ref         0.2943
_reflns_number_gt                4913
_reflns_number_total             7512
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b501360g.txt
_cod_data_source_block           2
_cod_original_formula_sum        'C80.50 H77 Ag2 Cl9 P6 S4'
_cod_database_code               7008313
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.49295(10) 0.77123(7) 0.22684(5) 0.0396(4) Uani 1 1 d . . .
Ag2 Ag 0.08929(10) 0.57983(7) 0.30146(5) 0.0391(4) Uani 1 1 d . . .
S1 S 0.3216(4) 0.8510(3) 0.17485(19) 0.0469(13) Uani 1 1 d . A .
S2 S 0.6050(4) 0.8781(3) 0.16501(19) 0.0488(14) Uani 1 1 d . A .
P1 P 0.4535(4) 0.9063(3) 0.13922(16) 0.0414(13) Uani 1 1 d . . .
C1 C 0.4914(10) 1.0450(6) 0.1426(5) 0.035(4) Uani 1 1 d G A .
C2 C 0.4034(9) 1.0793(9) 0.1180(6) 0.066(5) Uiso 1 1 d G . .
H2 H 0.3291 1.0319 0.0991 0.079 Uiso 1 1 calc R A .
C3 C 0.4266(12) 1.1843(10) 0.1215(7) 0.115(9) Uiso 1 1 d G A .
H3 H 0.3678 1.2072 0.1051 0.138 Uiso 1 1 calc R . .
C4 C 0.5377(13) 1.2551(7) 0.1497(6) 0.066(5) Uiso 1 1 d G . .
H4 H 0.5532 1.3253 0.1521 0.079 Uiso 1 1 calc R A .
C5 C 0.6256(10) 1.2208(7) 0.1744(5) 0.058(4) Uiso 1 1 d G A .
H5 H 0.6999 1.2682 0.1932 0.070 Uiso 1 1 calc R . .
C6 C 0.6024(9) 1.1158(8) 0.1708(5) 0.051(4) Uiso 1 1 d G . .
H6 H 0.6612 1.0929 0.1873 0.062 Uiso 1 1 calc R A .
C7A C 0.393(3) 0.8638(19) 0.0721(9) 0.060(10) Uani 0.50 1 d PG A 1
C8A C 0.433(3) 0.9233(15) 0.0370(11) 0.051(7) Uiso 0.50 1 d PG A 1
H8A H 0.4879 0.9908 0.0478 0.062 Uiso 0.50 1 calc PR A 1
C9A C 0.392(3) 0.882(2) -0.0141(10) 0.081(12) Uiso 0.50 1 d PG A 1
H9A H 0.4192 0.9217 -0.0376 0.097 Uiso 0.50 1 calc PR A 1
C10A C 0.311(4) 0.781(2) -0.0302(9) 0.079(7) Uiso 0.50 1 d PG A 1
H10A H 0.2834 0.7534 -0.0644 0.095 Uiso 0.50 1 calc PR A 1
C11A C 0.271(3) 0.7215(16) 0.0049(11) 0.071(10) Uiso 0.50 1 d PG A 1
H11A H 0.2163 0.6540 -0.0058 0.085 Uiso 0.50 1 calc PR A 1
C12A C 0.312(3) 0.7629(17) 0.0561(10) 0.053(8) Uiso 0.50 1 d PG A 1
H12A H 0.2850 0.7231 0.0796 0.064 Uiso 0.50 1 calc PR A 1
C7B C 0.401(3) 0.846(2) 0.0712(10) 0.060(10) Uani 0.50 1 d PG A 2
C8B C 0.491(2) 0.851(2) 0.0447(12) 0.070(10) Uiso 0.50 1 d PG A 2
H8B H 0.5723 0.8796 0.0615 0.084 Uiso 0.50 1 calc PR A 2
C9B C 0.458(2) 0.814(3) -0.0068(13) 0.092(14) Uiso 0.50 1 d PG A 2
H9B H 0.5173 0.8173 -0.0246 0.111 Uiso 0.50 1 calc PR A 2
C10B C 0.335(3) 0.771(3) -0.0319(10) 0.079(7) Uiso 0.50 1 d PG A 2
H10B H 0.3133 0.7461 -0.0664 0.095 Uiso 0.50 1 calc PR A 2
C11B C 0.246(2) 0.766(2) -0.0054(12) 0.065(9) Uiso 0.50 1 d PG A 2
H11B H 0.1644 0.7373 -0.0221 0.078 Uiso 0.50 1 calc PR A 2
C12B C 0.279(3) 0.803(2) 0.0462(12) 0.064(9) Uiso 0.50 1 d PG A 2
H12B H 0.2194 0.7996 0.0639 0.077 Uiso 0.50 1 calc PR A 2
S3 S -0.0156(3) 0.4688(3) 0.36272(16) 0.0395(11) Uani 1 1 d . . .
S4 S 0.2707(4) 0.5060(4) 0.35079(19) 0.0541(15) Uani 1 1 d . . .
P2 P 0.1405(3) 0.4445(3) 0.38661(16) 0.0366(12) Uani 1 1 d . . .
C13 C 0.1085(11) 0.3065(5) 0.3830(5) 0.055(7) Uani 1 1 d G . .
C14 C 0.1289(13) 0.2502(7) 0.3430(4) 0.050(4) Uiso 1 1 d G . .
H14 H 0.1669 0.2838 0.3198 0.060 Uiso 1 1 calc R . .
C15 C 0.0924(14) 0.1436(7) 0.3377(5) 0.065(5) Uiso 1 1 d G . .
H15 H 0.1061 0.1059 0.3109 0.078 Uiso 1 1 calc R . .
C16 C 0.0356(13) 0.0934(5) 0.3724(5) 0.061(4) Uiso 1 1 d G . .
H16 H 0.0112 0.0220 0.3688 0.073 Uiso 1 1 calc R . .
C17 C 0.0152(14) 0.1497(7) 0.4124(5) 0.060(4) Uiso 1 1 d G . .
H17 H -0.0228 0.1161 0.4356 0.072 Uiso 1 1 calc R . .
C18 C 0.0517(13) 0.2563(7) 0.4177(5) 0.050(4) Uiso 1 1 d G . .
H18 H 0.0381 0.2940 0.4444 0.060 Uiso 1 1 calc R . .
C19 C 0.2010(8) 0.4921(7) 0.4540(3) 0.031(4) Uani 1 1 d G . .
C20 C 0.1426(7) 0.5383(7) 0.4828(4) 0.047(3) Uiso 1 1 d G . .
H20 H 0.0705 0.5458 0.4677 0.056 Uiso 1 1 calc R . .
C21 C 0.1919(9) 0.5732(7) 0.5342(4) 0.052(4) Uiso 1 1 d G . .
H21 H 0.1529 0.6041 0.5535 0.063 Uiso 1 1 calc R . .
C22 C 0.2996(9) 0.5620(7) 0.5568(3) 0.048(3) Uiso 1 1 d G . .
H22 H 0.3326 0.5853 0.5912 0.057 Uiso 1 1 calc R . .
C23 C 0.3580(8) 0.5158(8) 0.5280(4) 0.059(4) Uiso 1 1 d G . .
H23 H 0.4301 0.5082 0.5431 0.071 Uiso 1 1 calc R . .
C24 C 0.3087(8) 0.4808(7) 0.4766(4) 0.054(4) Uiso 1 1 d G . .
H24 H 0.3477 0.4499 0.4574 0.064 Uiso 1 1 calc R . .
P3 P 0.4242(3) 0.5815(3) 0.20170(16) 0.0372(12) Uani 1 1 d . . .
P4 P 0.0385(3) 0.5043(3) 0.21079(17) 0.0376(12) Uani 1 1 d . . .
C25 C 0.5238(8) 0.5214(7) 0.2356(4) 0.036(3) Uiso 1 1 d G . .
C26 C 0.6447(9) 0.5560(7) 0.2326(4) 0.046(3) Uiso 1 1 d G . .
H26 H 0.6719 0.6064 0.2136 0.056 Uiso 1 1 calc R . .
C27 C 0.7250(8) 0.5152(8) 0.2580(5) 0.070(5) Uiso 1 1 d G . .
H27 H 0.8059 0.5384 0.2560 0.084 Uiso 1 1 calc R . .
C28 C 0.6843(9) 0.4399(8) 0.2864(5) 0.067(5) Uiso 1 1 d G . .
H28 H 0.7381 0.4126 0.3034 0.080 Uiso 1 1 calc R . .
C29 C 0.5634(10) 0.4052(7) 0.2894(4) 0.045(3) Uiso 1 1 d G . .
H29 H 0.5362 0.3548 0.3084 0.054 Uiso 1 1 calc R . .
C30 C 0.4831(8) 0.4460(7) 0.2640(4) 0.048(3) Uiso 1 1 d G . .
H30 H 0.4022 0.4228 0.2660 0.058 Uiso 1 1 calc R . .
C31 C 0.3964(12) 0.5263(7) 0.1349(4) 0.042(5) Uani 1 1 d G . .
C32 C 0.3421(13) 0.4206(7) 0.1177(4) 0.059(4) Uiso 1 1 d G . .
H32 H 0.3202 0.3765 0.1402 0.070 Uiso 1 1 calc R . .
C33 C 0.3204(16) 0.3809(6) 0.0668(5) 0.072(5) Uiso 1 1 d G . .
H33 H 0.2840 0.3101 0.0553 0.086 Uiso 1 1 calc R . .
C34 C 0.3531(18) 0.4468(9) 0.0332(4) 0.083(6) Uiso 1 1 d G . .
H34 H 0.3386 0.4202 -0.0008 0.100 Uiso 1 1 calc R . .
C35 C 0.4075(16) 0.5525(9) 0.0505(4) 0.075(5) Uiso 1 1 d G . .
H35 H 0.4294 0.5966 0.0280 0.090 Uiso 1 1 calc R . .
C36 C 0.4291(13) 0.5923(6) 0.1013(5) 0.052(4) Uiso 1 1 d G . .
H36 H 0.4655 0.6630 0.1128 0.063 Uiso 1 1 calc R . .
C37 C 0.2757(13) 0.5179(11) 0.2164(7) 0.042(5) Uani 1 1 d . . .
H37A H 0.2529 0.4437 0.2081 0.050 Uiso 1 1 calc R . .
H37B H 0.2829 0.5362 0.2522 0.050 Uiso 1 1 calc R . .
C38 C 0.1784(15) 0.5494(12) 0.1873(7) 0.050(6) Uani 1 1 d . . .
H38A H 0.1605 0.5203 0.1518 0.060 Uiso 1 1 calc R . .
H38B H 0.2071 0.6239 0.1907 0.060 Uiso 1 1 calc R . .
C39 C -0.0098(10) 0.3646(5) 0.1926(4) 0.036(4) Uani 1 1 d G . .
C40 C -0.0309(12) 0.3031(7) 0.2290(3) 0.048(3) Uiso 1 1 d G . .
H40 H -0.0227 0.3330 0.2619 0.057 Uiso 1 1 calc R . .
C41 C -0.0642(12) 0.1969(6) 0.2160(4) 0.055(4) Uiso 1 1 d G . .
H41 H -0.0784 0.1558 0.2404 0.066 Uiso 1 1 calc R . .
C42 C -0.0764(13) 0.1522(5) 0.1668(5) 0.059(4) Uiso 1 1 d G . .
H42 H -0.0987 0.0812 0.1581 0.071 Uiso 1 1 calc R . .
C43 C -0.0553(14) 0.2137(7) 0.1304(4) 0.064(4) Uiso 1 1 d G . .
H43 H -0.0634 0.1838 0.0974 0.076 Uiso 1 1 calc R . .
C44 C -0.0219(12) 0.3198(7) 0.1433(4) 0.056(4) Uiso 1 1 d G . .
H44 H -0.0078 0.3610 0.1190 0.068 Uiso 1 1 calc R . .
C45 C -0.0718(9) 0.5432(8) 0.1686(5) 0.043(5) Uani 1 1 d G . .
C46 C -0.0425(10) 0.6481(7) 0.1685(5) 0.058(4) Uiso 1 1 d G . .
H46 H 0.0325 0.6947 0.1871 0.069 Uiso 1 1 calc R . .
C47 C -0.1253(13) 0.6832(7) 0.1405(6) 0.065(5) Uiso 1 1 d G . .
H47 H -0.1057 0.7533 0.1405 0.078 Uiso 1 1 calc R . .
C48 C -0.2374(12) 0.6135(10) 0.1127(6) 0.096(7) Uiso 1 1 d G . .
H48 H -0.2928 0.6369 0.0940 0.115 Uiso 1 1 calc R . .
C49 C -0.2667(10) 0.5086(9) 0.1128(6) 0.067(5) Uiso 1 1 d G . .
H49 H -0.3417 0.4620 0.0941 0.081 Uiso 1 1 calc R . .
C50 C -0.1839(10) 0.4735(6) 0.1407(5) 0.053(4) Uiso 1 1 d G . .
H50 H -0.2034 0.4034 0.1407 0.064 Uiso 1 1 calc R . .
P5 P 0.5418(3) 0.8473(2) 0.31715(15) 0.0341(11) Uani 1 1 d . . .
P6 P 0.1537(3) 0.7684(2) 0.32400(16) 0.0335(11) Uani 1 1 d . . .
C51 C 0.6472(9) 0.8060(7) 0.3601(4) 0.039(5) Uani 1 1 d G . .
C52 C 0.7532(10) 0.8739(6) 0.3932(5) 0.046(3) Uiso 1 1 d G . .
H52 H 0.7720 0.9446 0.3959 0.055 Uiso 1 1 calc R . .
C53 C 0.8312(10) 0.8361(9) 0.4224(5) 0.070(5) Uiso 1 1 d G . .
H53 H 0.9022 0.8815 0.4446 0.084 Uiso 1 1 calc R . .
C54 C 0.8032(12) 0.7304(9) 0.4184(6) 0.082(6) Uiso 1 1 d G . .
H54 H 0.8554 0.7051 0.4379 0.098 Uiso 1 1 calc R . .
C55 C 0.6971(13) 0.6625(6) 0.3853(6) 0.077(6) Uiso 1 1 d G . .
H55 H 0.6784 0.5918 0.3826 0.092 Uiso 1 1 calc R . .
C56 C 0.6191(10) 0.7003(7) 0.3561(5) 0.058(4) Uiso 1 1 d G . .
H56 H 0.5481 0.6549 0.3339 0.070 Uiso 1 1 calc R . .
C57 C 0.6026(10) 0.9888(4) 0.3343(4) 0.047(5) Uani 1 1 d G . .
C58 C 0.6655(11) 1.0425(6) 0.3021(4) 0.048(3) Uiso 1 1 d G . .
H58 H 0.6705 1.0071 0.2725 0.058 Uiso 1 1 calc R . .
C59 C 0.7208(12) 1.1492(6) 0.3142(4) 0.053(4) Uiso 1 1 d G . .
H59 H 0.7629 1.1851 0.2926 0.064 Uiso 1 1 calc R . .
C60 C 0.7133(12) 1.2021(4) 0.3584(4) 0.050(4) Uiso 1 1 d G . .
H60 H 0.7503 1.2735 0.3665 0.060 Uiso 1 1 calc R . .
C61 C 0.6504(11) 1.1484(6) 0.3907(4) 0.047(3) Uiso 1 1 d G . .
H61 H 0.6453 1.1839 0.4203 0.056 Uiso 1 1 calc R . .
C62 C 0.5950(11) 1.0418(6) 0.3786(4) 0.043(3) Uiso 1 1 d G . .
H62 H 0.5529 1.0059 0.4002 0.051 Uiso 1 1 calc R . .
C63 C 0.4076(13) 0.8068(10) 0.3438(7) 0.040(5) Uani 1 1 d . . .
H63A H 0.3802 0.7330 0.3432 0.049 Uiso 1 1 calc R . .
H63B H 0.4282 0.8413 0.3786 0.049 Uiso 1 1 calc R . .
C64 C 0.3035(13) 0.8352(11) 0.3118(7) 0.038(5) Uani 1 1 d . . .
H64A H 0.2996 0.8172 0.2763 0.046 Uiso 1 1 calc R . .
H64B H 0.3230 0.9090 0.3196 0.046 Uiso 1 1 calc R . .
C65 C 0.1682(10) 0.8244(6) 0.3897(3) 0.039(5) Uani 1 1 d G . .
C66 C 0.2020(10) 0.9303(6) 0.4043(4) 0.044(3) Uiso 1 1 d G . .
H66 H 0.2192 0.9735 0.3810 0.053 Uiso 1 1 calc R . .
C67 C 0.2101(12) 0.9716(5) 0.4537(4) 0.052(4) Uiso 1 1 d G . .
H67 H 0.2327 1.0424 0.4634 0.062 Uiso 1 1 calc R . .
C68 C 0.1844(13) 0.9071(7) 0.4885(4) 0.053(4) Uiso 1 1 d G . .
H68 H 0.1898 0.9347 0.5215 0.064 Uiso 1 1 calc R . .
C69 C 0.1506(13) 0.8012(7) 0.4739(4) 0.066(5) Uiso 1 1 d G . .
H69 H 0.1334 0.7580 0.4972 0.079 Uiso 1 1 calc R . .
C70 C 0.1425(11) 0.7599(5) 0.4245(4) 0.054(4) Uiso 1 1 d G . .
H70 H 0.1199 0.6891 0.4148 0.065 Uiso 1 1 calc R . .
C71 C 0.0537(8) 0.8265(6) 0.2881(4) 0.034(4) Uani 1 1 d G . .
C72 C 0.0903(8) 0.8911(7) 0.2544(4) 0.042(3) Uiso 1 1 d G . .
H72 H 0.1688 0.9082 0.2495 0.050 Uiso 1 1 calc R . .
C73 C 0.0097(10) 0.9303(7) 0.2280(4) 0.056(4) Uiso 1 1 d G . .
H73 H 0.0342 0.9736 0.2054 0.068 Uiso 1 1 calc R . .
C74 C -0.1076(9) 0.9048(8) 0.2353(5) 0.068(5) Uiso 1 1 d G . .
H74 H -0.1615 0.9310 0.2176 0.082 Uiso 1 1 calc R . .
C75 C -0.1442(8) 0.8402(8) 0.2690(5) 0.057(4) Uiso 1 1 d G . .
H75 H -0.2226 0.8231 0.2738 0.068 Uiso 1 1 calc R . .
C76 C -0.0635(9) 0.8010(7) 0.2954(4) 0.054(4) Uiso 1 1 d G . .
H76 H -0.0880 0.7577 0.3179 0.065 Uiso 1 1 calc R . .
C81 C 0.3557(19) 1.1365(16) 0.2372(8) 0.077(6) Uiso 1 1 d D . .
H81A H 0.4310 1.1799 0.2305 0.092 Uiso 1 1 calc R . .
H81B H 0.3352 1.0670 0.2194 0.092 Uiso 1 1 calc R . .
Cl1 Cl 0.2381(6) 1.1828(5) 0.2158(3) 0.096(3) Uani 1 1 d D . .
Cl2 Cl 0.3749(6) 1.1370(4) 0.3031(3) 0.097(3) Uani 1 1 d D . .
C82 C 0.517(2) 0.7533(17) 0.4868(11) 0.101(8) Uiso 1 1 d D . .
H82A H 0.4439 0.6919 0.4789 0.122 Uiso 1 1 calc R . .
H82B H 0.5608 0.7497 0.4608 0.122 Uiso 1 1 calc R . .
Cl3 Cl 0.4739(7) 0.8657(6) 0.4865(3) 0.095(3) Uani 1 1 d D . .
Cl4 Cl 0.6095(9) 0.7567(6) 0.5464(6) 0.162(6) Uani 1 1 d D . .
C83 C 0.252(4) 0.100(2) -0.0585(13) 0.137(12) Uiso 1 1 d D . .
H83A H 0.1760 0.1089 -0.0720 0.165 Uiso 1 1 calc R . .
H83B H 0.2797 0.0750 -0.0865 0.165 Uiso 1 1 calc R . .
Cl5 Cl 0.360(2) 0.2185(14) -0.0260(9) 0.212(6) Uiso 1 1 d D . .
Cl6 Cl 0.229(2) 0.0116(13) -0.0190(9) 0.209(6) Uiso 1 1 d D . .
C84 C 0.082(5) 0.857(3) 0.0675(19) 0.22(3) Uiso 1 1 d D . .
H84A H 0.0776 0.8118 0.0920 0.261 Uiso 1 1 calc R . .
H84B H 0.1621 0.8762 0.0605 0.261 Uiso 1 1 calc R . .
Cl7 Cl 0.058(2) 0.9669(13) 0.0913(9) 0.212(6) Uiso 1 1 d D . .
Cl8 Cl -0.032(3) 0.7947(18) 0.0114(13) 0.268(9) Uiso 1 1 d D . .
C85 C 0.068(4) 0.468(3) 0.0224(14) 0.102(16) Uiso 0.50 1 d PD . .
H85A H 0.0453 0.4030 0.0340 0.122 Uiso 0.50 1 calc PR . .
H85B H 0.1555 0.5017 0.0309 0.122 Uiso 0.50 1 calc PR . .
Cl9 Cl -0.0019(18) 0.5460(12) 0.0451(9) 0.197(6) Uiso 1 1 d D . .
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'
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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
P5 Ag1 P3 119.11(15) . . ?
P5 Ag1 S2 119.70(12) . . ?
P3 Ag1 S2 114.98(13) . . ?
P5 Ag1 S1 106.97(15) . . ?
P3 Ag1 S1 111.24(14) . . ?
S2 Ag1 S1 74.88(15) . . ?
P6 Ag2 P4 117.37(15) . . ?
P6 Ag2 S3 117.62(13) . . ?
P4 Ag2 S3 119.03(11) . . ?
P6 Ag2 S4 111.46(14) . . ?
P4 Ag2 S4 106.32(16) . . ?
S3 Ag2 S4 75.64(13) . . ?
P1 S1 Ag1 82.3(2) . . ?
P1 S2 Ag1 88.43(17) . . ?
C7A P1 C1 99.5(10) . . ?
C7A P1 C7B 9(2) . . ?
C1 P1 C7B 107.2(12) . . ?
C7A P1 S1 109.5(9) . . ?
C1 P1 S1 110.0(5) . . ?
C7B P1 S1 110.3(9) . . ?
C7A P1 S2 113.3(13) . . ?
C1 P1 S2 109.4(4) . . ?
C7B P1 S2 105.5(12) . . ?
S1 P1 S2 114.3(3) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 P1 118.2(6) . . ?
C6 C1 P1 121.7(6) . . ?
C1 C2 C3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C5 C4 C3 120.0 . . ?
C4 C5 C6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C8A C7A C12A 120.0 . . ?
C8A C7A P1 123.0(14) . . ?
C12A C7A P1 116.7(14) . . ?
C7A C8A C9A 120.0 . . ?
C10A C9A C8A 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C10A C11A C12A 120.0 . . ?
C11A C12A C7A 120.0 . . ?
C8B C7B C12B 120.0 . . ?
C8B C7B P1 117.1(17) . . ?
C12B C7B P1 122.7(18) . . ?
C7B C8B C9B 120.0 . . ?
C8B C9B C10B 120.0 . . ?
C11B C10B C9B 120.0 . . ?
C10B C11B C12B 120.0 . . ?
C11B C12B C7B 120.0 . . ?
P2 S3 Ag2 88.16(16) . . ?
P2 S4 Ag2 81.4(2) . . ?
C19 P2 C13 101.6(6) . . ?
C19 P2 S4 108.8(3) . . ?
C13 P2 S4 110.6(4) . . ?
C19 P2 S3 110.7(4) . . ?
C13 P2 S3 109.6(5) . . ?
S4 P2 S3 114.7(3) . . ?
C14 C13 C18 120.0 . . ?
C14 C13 P2 120.4(6) . . ?
C18 C13 P2 119.2(6) . . ?
C13 C14 C15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C16 C17 C18 120.0 . . ?
C17 C18 C13 120.0 . . ?
C20 C19 C24 120.0 . . ?
C20 C19 P2 122.0(6) . . ?
C24 C19 P2 118.0(6) . . ?
C21 C20 C19 120.0 . . ?
C20 C21 C22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C22 C23 C24 120.0 . . ?
C23 C24 C19 120.0 . . ?
C31 P3 C25 104.7(6) . . ?
C31 P3 C37 102.6(6) . . ?
C25 P3 C37 103.6(8) . . ?
C31 P3 Ag1 118.8(4) . . ?
C25 P3 Ag1 114.8(3) . . ?
C37 P3 Ag1 110.7(5) . . ?
C39 P4 C38 101.8(7) . . ?
C39 P4 C45 105.9(5) . . ?
C38 P4 C45 104.0(9) . . ?
C39 P4 Ag2 118.6(4) . . ?
C38 P4 Ag2 108.3(5) . . ?
C45 P4 Ag2 116.3(4) . . ?
C26 C25 C30 120.0 . . ?
C26 C25 P3 117.1(5) . . ?
C30 C25 P3 122.9(5) . . ?
C25 C26 C27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C29 C28 C27 120.0 . . ?
C28 C29 C30 120.0 . . ?
C29 C30 C25 120.0 . . ?
C32 C31 C36 120.0 . . ?
C32 C31 P3 121.1(6) . . ?
C36 C31 P3 118.9(6) . . ?
C33 C32 C31 120.0 . . ?
C34 C33 C32 120.0 . . ?
C35 C34 C33 120.0 . . ?
C34 C35 C36 120.0 . . ?
C35 C36 C31 120.0 . . ?
C38 C37 P3 111.2(12) . . ?
C37 C38 P4 110.4(12) . . ?
C40 C39 C44 120.0 . . ?
C40 C39 P4 119.3(6) . . ?
C44 C39 P4 120.7(6) . . ?
C39 C40 C41 120.0 . . ?
C42 C41 C40 120.0 . . ?
C41 C42 C43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C43 C44 C39 120.0 . . ?
C46 C45 C50 120.0 . . ?
C46 C45 P4 117.1(6) . . ?
C50 C45 P4 122.8(6) . . ?
C47 C46 C45 120.0 . . ?
C46 C47 C48 120.0 . . ?
C49 C48 C47 120.0 . . ?
C48 C49 C50 120.0 . . ?
C49 C50 C45 120.0 . . ?
C63 P5 C51 100.5(8) . . ?
C63 P5 C57 104.3(6) . . ?
C51 P5 C57 104.4(5) . . ?
C63 P5 Ag1 111.7(5) . . ?
C51 P5 Ag1 116.4(4) . . ?
C57 P5 Ag1 117.5(4) . . ?
C64 P6 C65 104.1(6) . . ?
C64 P6 C71 103.4(7) . . ?
C65 P6 C71 102.3(6) . . ?
C64 P6 Ag2 112.1(5) . . ?
C65 P6 Ag2 118.0(4) . . ?
C71 P6 Ag2 115.2(3) . . ?
C52 C51 C56 120.0 . . ?
C52 C51 P5 123.7(6) . . ?
C56 C51 P5 116.2(6) . . ?
C53 C52 C51 120.0 . . ?
C52 C53 C54 120.0 . . ?
C53 C54 C55 120.0 . . ?
C56 C55 C54 120.0 . . ?
C55 C56 C51 120.0 . . ?
C58 C57 C62 120.0 . . ?
C58 C57 P5 116.5(5) . . ?
C62 C57 P5 123.3(5) . . ?
C57 C58 C59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C59 C60 C61 120.0 . . ?
C62 C61 C60 120.0 . . ?
C61 C62 C57 120.0 . . ?
C64 C63 P5 109.0(11) . . ?
C63 C64 P6 112.5(11) . . ?
C66 C65 C70 120.0 . . ?
C66 C65 P6 120.4(6) . . ?
C70 C65 P6 119.6(6) . . ?
C65 C66 C67 120.0 . . ?
C68 C67 C66 120.0 . . ?
C67 C68 C69 120.0 . . ?
C68 C69 C70 120.0 . . ?
C69 C70 C65 120.0 . . ?
C72 C71 C76 120.0 . . ?
C72 C71 P6 123.1(6) . . ?
C76 C71 P6 116.9(6) . . ?
C71 C72 C73 120.0 . . ?
C72 C73 C74 120.0 . . ?
C73 C74 C75 120.0 . . ?
C76 C75 C74 120.0 . . ?
C75 C76 C71 120.0 . . ?
Cl1 C81 Cl2 109.5(12) . . ?
Cl4 C82 Cl3 111.7(14) . . ?
Cl6 C83 Cl5 110(2) . . ?
Cl7 C84 Cl8 108(2) . . ?
Cl9 C85 Cl9 98(2) . 2_565 ?
C85 Cl9 C85 82(2) . 2_565 ?
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 P5 2.473(4) . ?
Ag1 P3 2.479(4) . ?
Ag1 S2 2.643(4) . ?
Ag1 S1 2.873(6) . ?
Ag2 P6 2.462(3) . ?
Ag2 P4 2.478(4) . ?
Ag2 S3 2.622(4) . ?
Ag2 S4 2.882(6) . ?
S1 P1 1.997(5) . ?
S2 P1 2.002(8) . ?
P1 C7A 1.80(2) . ?
P1 C1 1.828(10) . ?
P1 C7B 1.86(2) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C7A C8A 1.3900 . ?
C7A C12A 1.3900 . ?
C8A C9A 1.3900 . ?
C9A C10A 1.3900 . ?
C10A C11A 1.3900 . ?
C11A C12A 1.3900 . ?
C7B C8B 1.3900 . ?
C7B C12B 1.3900 . ?
C8B C9B 1.3900 . ?
C9B C10B 1.3900 . ?
C10B C11B 1.3900 . ?
C11B C12B 1.3900 . ?
S3 P2 2.013(7) . ?
S4 P2 2.002(5) . ?
P2 C19 1.821(9) . ?
P2 C13 1.826(8) . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
P3 C31 1.836(10) . ?
P3 C25 1.848(12) . ?
P3 C37 1.849(13) . ?
P4 C39 1.827(7) . ?
P4 C38 1.849(15) . ?
P4 C45 1.851(15) . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C37 C38 1.50(3) . ?
C39 C40 1.3900 . ?
C39 C44 1.3900 . ?
C40 C41 1.3900 . ?
C41 C42 1.3900 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C45 C46 1.3900 . ?
C45 C50 1.3900 . ?
C46 C47 1.3900 . ?
C47 C48 1.3900 . ?
C48 C49 1.3900 . ?
C49 C50 1.3900 . ?
P5 C63 1.837(12) . ?
P5 C51 1.840(14) . ?
P5 C57 1.841(6) . ?
P6 C64 1.841(12) . ?
P6 C65 1.843(8) . ?
P6 C71 1.854(12) . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
C55 C56 1.3900 . ?
C57 C58 1.3900 . ?
C57 C62 1.3900 . ?
C58 C59 1.3900 . ?
C59 C60 1.3900 . ?
C60 C61 1.3900 . ?
C61 C62 1.3900 . ?
C63 C64 1.57(3) . ?
C65 C66 1.3900 . ?
C65 C70 1.3900 . ?
C66 C67 1.3900 . ?
C67 C68 1.3900 . ?
C68 C69 1.3900 . ?
C69 C70 1.3900 . ?
C71 C72 1.3900 . ?
C71 C76 1.3900 . ?
C72 C73 1.3900 . ?
C73 C74 1.3900 . ?
C74 C75 1.3900 . ?
C75 C76 1.3900 . ?
C81 Cl1 1.77(2) . ?
C81 Cl2 1.78(2) . ?
C82 Cl4 1.79(2) . ?
C82 Cl3 1.81(2) . ?
C83 Cl6 1.72(3) . ?
C83 Cl5 1.75(2) . ?
C84 Cl7 1.74(3) . ?
C84 Cl8 1.77(3) . ?
C85 Cl9 1.71(3) . ?
C85 Cl9 1.83(3) 2_565 ?
Cl9 C85 1.83(3) 2_565 ?
