#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:16:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179807 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/03/7010301.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_7010301
loop_
_publ_author_name
'Deivaraj, Theivanayagam C.'
'Vittal, Jagadese J.'
_publ_section_title
;
 Synthesis, structures and 31P NMR studies of
 bis(diphenylphosphino)methane adducts of copper and silver
 thiocarboxylates †
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              322
_journal_paper_doi               10.1039/b007867k
_journal_year                    2001
_chemical_formula_sum            'C90 H78 Ag3 Cl3 O6 P6 S2'
_chemical_formula_weight         1935.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.325(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.8545(8)
_cell_length_b                   25.3496(10)
_cell_length_c                   17.8933(7)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.06
_cell_volume                     8798.2(6)
_computing_cell_refinement       'Bruker AXS, SAINT'
_computing_data_collection       'Bruker AXS, SMART'
_computing_data_reduction        'Bruker AXS, SAINT'
_computing_molecular_graphics    'Bruker AXS, SHELXTL'
_computing_publication_material  'Bruker AXS, SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_method       'ω scans'
_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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            46754
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.960
_exptl_absorpt_correction_T_max  0.8016
_exptl_absorpt_correction_T_min  0.6523
_exptl_absorpt_correction_type   'sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'rectangular shape, cut'
_exptl_crystal_F_000             3920
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.627
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         17602
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.1229
_refine_ls_R_factor_gt           0.0863
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0782P)²+52.4194P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1998
_refine_ls_wR_factor_ref         0.2213
_reflns_number_gt                12294
_reflns_number_total             17602
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b007867k.txt
_cod_data_source_block           compound4
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7010301
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.26387(3) 0.46577(2) 0.58258(4) 0.04832(17) Uani 1 1 d . A .
Ag2 Ag 0.20617(4) 0.48386(3) 0.76752(4) 0.05364(19) Uani 1 1 d . A .
Ag3 Ag 0.26606(3) 0.38188(3) 0.70752(4) 0.05064(18) Uani 1 1 d . A .
P1 P 0.25508(11) 0.56266(8) 0.58502(13) 0.0470(5) Uani 1 1 d . . .
P2 P 0.15358(12) 0.56466(8) 0.69922(13) 0.0491(5) Uani 1 1 d . . .
P3 P 0.17042(13) 0.43197(9) 0.86873(13) 0.0528(5) Uani 1 1 d . . .
P4 P 0.23960(12) 0.33354(9) 0.81932(12) 0.0493(5) Uani 1 1 d . . .
P5 P 0.33208(12) 0.32307(8) 0.63542(13) 0.0487(5) Uani 1 1 d . . .
P6 P 0.33661(11) 0.41147(8) 0.51974(12) 0.0457(5) Uani 1 1 d . . .
S1 S 0.15479(11) 0.42793(8) 0.61429(12) 0.0493(5) Uani 1 1 d . . .
S2 S 0.32988(12) 0.47468(9) 0.75183(13) 0.0559(5) Uani 1 1 d . . .
O1 O 0.1612(3) 0.3597(3) 0.5058(4) 0.0692(18) Uani 1 1 d . . .
O2 O 0.3588(9) 0.4297(9) 0.8886(9) 0.067(5) Uiso 0.50 1 d PD . .
O2A O 0.3437(17) 0.4465(17) 0.8962(17) 0.095(15) Uiso 0.25 1 d PD A .
O2B O 0.3737(11) 0.4170(11) 0.8749(13) 0.054(8) Uiso 0.25 1 d PD A .
C1 C 0.1260(4) 0.3772(3) 0.5470(5) 0.0499(19) Uani 1 1 d . A .
C2 C 0.0539(4) 0.3573(3) 0.5434(5) 0.0481(19) Uani 1 1 d D . .
C3 C 0.0329(5) 0.3128(4) 0.4991(6) 0.071(3) Uani 1 1 d . A .
H3 H 0.0635 0.2953 0.4749 0.086 Uiso 1 1 calc R . .
C4 C -0.0343(6) 0.2947(5) 0.4912(7) 0.086(3) Uani 1 1 d . . .
H4 H -0.0489 0.2659 0.4597 0.104 Uiso 1 1 calc R A .
C5 C -0.0788(5) 0.3180(5) 0.5280(7) 0.078(3) Uani 1 1 d . A .
H5 H -0.1233 0.3050 0.5231 0.093 Uiso 1 1 calc R . .
C6 C -0.0577(5) 0.3606(4) 0.5724(7) 0.076(3) Uani 1 1 d . . .
H6 H -0.0883 0.3769 0.5979 0.091 Uiso 1 1 calc R A .
C7 C 0.0081(5) 0.3804(4) 0.5805(6) 0.064(2) Uani 1 1 d . A .
H7 H 0.0214 0.4097 0.6114 0.077 Uiso 1 1 calc R . .
C8 C 0.3788(5) 0.4583(4) 0.8415(7) 0.070(3) Uani 1 1 d . A .
C9 C 0.4495(5) 0.4810(5) 0.8636(7) 0.135(2) Uiso 1 1 d G . .
C10 C 0.4986(6) 0.4553(4) 0.9184(6) 0.135(2) Uiso 1 1 d G A .
H10 H 0.4869 0.4248 0.9416 0.162 Uiso 1 1 calc R . .
C11 C 0.5653(5) 0.4751(4) 0.9385(6) 0.135(2) Uiso 1 1 d G A .
H11 H 0.5982 0.4578 0.9752 0.162 Uiso 1 1 calc R . .
C12 C 0.5829(5) 0.5206(5) 0.9039(7) 0.135(2) Uiso 1 1 d G A .
H12 H 0.6275 0.5339 0.9174 0.162 Uiso 1 1 calc R . .
C13 C 0.5337(6) 0.5464(4) 0.8491(6) 0.135(2) Uiso 1 1 d G A .
H13 H 0.5455 0.5769 0.8259 0.162 Uiso 1 1 calc R . .
C14 C 0.4670(5) 0.5266(5) 0.8290(6) 0.135(2) Uiso 1 1 d G A .
H14 H 0.4341 0.5438 0.7923 0.162 Uiso 1 1 calc R . .
C15 C 0.1740(5) 0.5879(4) 0.6080(5) 0.059(2) Uani 1 1 d . . .
H15A H 0.1360 0.5782 0.5665 0.071 Uiso 1 1 calc R . .
H15B H 0.1763 0.6261 0.6094 0.071 Uiso 1 1 calc R . .
C16 C 0.2250(5) 0.3740(3) 0.8995(5) 0.056(2) Uani 1 1 d . A .
H16A H 0.2692 0.3857 0.9292 0.067 Uiso 1 1 calc R . .
H16B H 0.2034 0.3523 0.9325 0.067 Uiso 1 1 calc R . .
C17 C 0.3252(4) 0.3405(3) 0.5341(4) 0.0459(18) Uani 1 1 d . A .
H17A H 0.3599 0.3212 0.5145 0.055 Uiso 1 1 calc R . .
H17B H 0.2804 0.3297 0.5050 0.055 Uiso 1 1 calc R . .
C1A C 0.2472(4) 0.5882(4) 0.4867(5) 0.055(2) Uani 1 1 d . . .
C2A C 0.2601(6) 0.6412(4) 0.4724(7) 0.078(3) Uani 1 1 d . . .
H2A H 0.2720 0.6652 0.5124 0.094 Uiso 1 1 calc R . .
C3A C 0.2546(7) 0.6571(6) 0.3965(9) 0.094(4) Uani 1 1 d . . .
H3A H 0.2640 0.6919 0.3859 0.113 Uiso 1 1 calc R . .
C4A C 0.2359(6) 0.6226(7) 0.3382(8) 0.099(5) Uani 1 1 d . . .
H4A H 0.2322 0.6342 0.2882 0.119 Uiso 1 1 calc R . .
C5A C 0.2224(6) 0.5716(6) 0.3512(6) 0.088(4) Uani 1 1 d . . .
H5A H 0.2093 0.5485 0.3102 0.106 Uiso 1 1 calc R . .
C6A C 0.2281(5) 0.5535(5) 0.4255(6) 0.071(3) Uani 1 1 d . . .
H6A H 0.2191 0.5183 0.4345 0.085 Uiso 1 1 calc R . .
C1B C 0.3260(5) 0.6014(3) 0.6408(5) 0.058(2) Uani 1 1 d . . .
C2B C 0.3914(5) 0.5839(4) 0.6391(6) 0.069(3) Uani 1 1 d . . .
H2B H 0.3976 0.5524 0.6148 0.083 Uiso 1 1 calc R . .
C3B C 0.4478(6) 0.6140(6) 0.6739(8) 0.098(4) Uani 1 1 d . . .
H3B H 0.4921 0.6030 0.6722 0.117 Uiso 1 1 calc R . .
C4B C 0.4381(8) 0.6606(6) 0.7115(9) 0.116(5) Uani 1 1 d . . .
H4B H 0.4754 0.6815 0.7340 0.139 Uiso 1 1 calc R . .
C5B C 0.3732(8) 0.6746(6) 0.7143(9) 0.122(6) Uani 1 1 d . . .
H5B H 0.3665 0.7047 0.7415 0.146 Uiso 1 1 calc R . .
C6B C 0.3180(7) 0.6466(5) 0.6793(9) 0.103(5) Uani 1 1 d . . .
H6B H 0.2739 0.6582 0.6813 0.124 Uiso 1 1 calc R . .
C1C C 0.0592(4) 0.5608(3) 0.6731(5) 0.051(2) Uani 1 1 d . . .
C2C C 0.0255(5) 0.5359(4) 0.6094(6) 0.068(3) Uani 1 1 d . . .
H2C H 0.0506 0.5223 0.5753 0.081 Uiso 1 1 calc R . .
C3C C -0.0459(7) 0.5299(5) 0.5933(7) 0.089(3) Uani 1 1 d . . .
H3C H -0.0680 0.5130 0.5486 0.107 Uiso 1 1 calc R . .
C4C C -0.0830(5) 0.5489(4) 0.6430(8) 0.081(3) Uani 1 1 d . . .
H4C H -0.1307 0.5452 0.6324 0.097 Uiso 1 1 calc R . .
C5C C -0.0503(6) 0.5732(5) 0.7084(8) 0.091(4) Uani 1 1 d . . .
H5C H -0.0753 0.5854 0.7433 0.109 Uiso 1 1 calc R . .
C6C C 0.0195(5) 0.5797(4) 0.7226(7) 0.078(3) Uani 1 1 d . . .
H6C H 0.0412 0.5973 0.7668 0.094 Uiso 1 1 calc R . .
C1D C 0.1680(5) 0.6215(4) 0.7636(6) 0.063(2) Uani 1 1 d . . .
C2D C 0.1476(6) 0.6722(4) 0.7430(8) 0.089(4) Uani 1 1 d . . .
H2D H 0.1294 0.6801 0.6919 0.107 Uiso 1 1 calc R . .
C3D C 0.1538(8) 0.7110(5) 0.7968(11) 0.110(5) Uani 1 1 d . . .
H3D H 0.1410 0.7453 0.7817 0.132 Uiso 1 1 calc R . .
C4D C 0.1785(10) 0.7004(7) 0.8723(11) 0.135(7) Uani 1 1 d . . .
H4D H 0.1820 0.7270 0.9087 0.163 Uiso 1 1 calc R . .
C5D C 0.1976(12) 0.6513(7) 0.8930(10) 0.162(8) Uani 1 1 d . . .
H5D H 0.2131 0.6434 0.9446 0.195 Uiso 1 1 calc R . .
C6D C 0.1947(8) 0.6119(5) 0.8396(8) 0.103(4) Uani 1 1 d . . .
H6D H 0.2110 0.5784 0.8552 0.123 Uiso 1 1 calc R . .
C1E C 0.0819(5) 0.4084(3) 0.8446(5) 0.056(2) Uani 1 1 d . A .
C2E C 0.0353(6) 0.4354(5) 0.7906(6) 0.077(3) Uani 1 1 d . . .
H2E H 0.0503 0.4642 0.7662 0.093 Uiso 1 1 calc R A .
C3E C -0.0325(7) 0.4212(6) 0.7716(8) 0.106(5) Uani 1 1 d . A .
H3E H -0.0630 0.4411 0.7359 0.127 Uiso 1 1 calc R . .
C4E C -0.0567(7) 0.3776(6) 0.8047(8) 0.097(4) Uani 1 1 d . . .
H4E H -0.1024 0.3669 0.7906 0.117 Uiso 1 1 calc R A .
C5E C -0.0094(6) 0.3508(5) 0.8596(8) 0.090(4) Uani 1 1 d . A .
H5E H -0.0242 0.3219 0.8838 0.109 Uiso 1 1 calc R . .
C6E C 0.0581(6) 0.3653(4) 0.8795(7) 0.079(3) Uani 1 1 d . . .
H6E H 0.0884 0.3462 0.9166 0.094 Uiso 1 1 calc R A .
C1F C 0.1798(5) 0.4679(4) 0.9601(5) 0.052(3) Uiso 0.70 1 d PG A 1
C2F C 0.1351(5) 0.4606(4) 1.0094(6) 0.080(4) Uiso 0.70 1 d PG A 1
H2F H 0.0994 0.4362 0.9974 0.096 Uiso 1 1 calc R A 1
C3F C 0.1437(6) 0.4898(5) 1.0765(6) 0.110(6) Uiso 0.70 1 d PG A 1
H3F H 0.1138 0.4849 1.1094 0.132 Uiso 1 1 calc R A 1
C4F C 0.1970(7) 0.5262(5) 1.0944(6) 0.101(6) Uiso 0.70 1 d PG A 1
H4F H 0.2027 0.5458 1.1393 0.121 Uiso 1 1 calc R A 1
C5F C 0.2417(6) 0.5335(4) 1.0452(7) 0.101(6) Uiso 0.70 1 d PG A 1
H5F H 0.2774 0.5579 1.0571 0.121 Uiso 1 1 calc R A 1
C6F C 0.2331(5) 0.5043(4) 0.9780(6) 0.073(4) Uiso 0.70 1 d PG A 1
H6F H 0.2630 0.5092 0.9451 0.088 Uiso 1 1 calc R A 1
C1F' C 0.171(3) 0.4696(16) 0.954(2) 0.132(9) Uiso 0.30 1 d PG A 2
C2F' C 0.1089(19) 0.4857(17) 0.972(2) 0.132(9) Uiso 0.30 1 d PG . 2
C3F' C 0.1097(19) 0.5190(17) 1.034(3) 0.132(9) Uiso 0.30 1 d PG A 2
C4F' C 0.172(2) 0.5361(16) 1.078(2) 0.132(9) Uiso 0.30 1 d PG A 2
C5F' C 0.2338(18) 0.5200(19) 1.060(3) 0.132(9) Uiso 0.30 1 d PG A 2
C6F' C 0.233(2) 0.4867(18) 0.998(3) 0.132(9) Uiso 0.30 1 d PG A 2
C1G C 0.1663(4) 0.2880(3) 0.7983(5) 0.052(2) Uani 1 1 d . A 2
C2G C 0.1156(5) 0.2972(4) 0.7355(5) 0.067(3) Uani 1 1 d . A 2
H2G H 0.1196 0.3257 0.7040 0.080 Uiso 1 1 calc R A 2
C3G C 0.0580(6) 0.2650(5) 0.7174(7) 0.086(3) Uani 1 1 d . A 2
H3G H 0.0232 0.2719 0.6747 0.103 Uiso 1 1 calc R A 2
C4G C 0.0534(6) 0.2223(5) 0.7643(7) 0.084(3) Uani 1 1 d . A 2
H4G H 0.0155 0.1999 0.7528 0.100 Uiso 1 1 calc R A 2
C5G C 0.1034(6) 0.2132(4) 0.8262(7) 0.077(3) Uani 1 1 d . A 2
H5G H 0.1000 0.1841 0.8568 0.092 Uiso 1 1 calc R A 2
C6G C 0.1601(5) 0.2462(4) 0.8457(6) 0.063(2) Uani 1 1 d . A 2
H6G H 0.1935 0.2402 0.8900 0.076 Uiso 1 1 calc R A 2
C1H C 0.3128(5) 0.2911(3) 0.8621(5) 0.054(2) Uani 1 1 d . A 2
C2H C 0.3218(5) 0.2440(4) 0.8246(6) 0.064(2) Uani 1 1 d . A 2
H2H H 0.2875 0.2323 0.7841 0.076 Uiso 1 1 calc R A 2
C3H C 0.3809(6) 0.2150(4) 0.8471(7) 0.076(3) Uani 1 1 d . A 2
H3H H 0.3862 0.1838 0.8215 0.091 Uiso 1 1 calc R A 2
C4H C 0.4315(6) 0.2309(5) 0.9058(7) 0.080(3) Uani 1 1 d . A 2
H4H H 0.4715 0.2111 0.9204 0.096 Uiso 1 1 calc R A 2
C5H C 0.4228(6) 0.2773(5) 0.9438(7) 0.080(3) Uani 1 1 d . A 2
H5H H 0.4575 0.2885 0.9841 0.096 Uiso 1 1 calc R A 2
C6H C 0.3632(5) 0.3072(4) 0.9229(6) 0.069(3) Uani 1 1 d . A 2
H6H H 0.3574 0.3378 0.9496 0.083 Uiso 1 1 calc R A 2
C1I C 0.2999(5) 0.2554(3) 0.6238(5) 0.056(2) Uani 1 1 d . A 2
C2I C 0.2283(7) 0.2482(5) 0.6059(6) 0.087(3) Uani 1 1 d . A 2
H2I H 0.1996 0.2776 0.6010 0.104 Uiso 1 1 calc R A 2
C3I C 0.1992(8) 0.1984(5) 0.5953(7) 0.100(4) Uani 1 1 d . A 2
H3I H 0.1516 0.1943 0.5829 0.121 Uiso 1 1 calc R A 2
C4I C 0.2410(10) 0.1559(5) 0.6031(7) 0.101(5) Uani 1 1 d . A 2
H4I H 0.2217 0.1224 0.5968 0.121 Uiso 1 1 calc R A 2
C5I C 0.3098(10) 0.1611(5) 0.6198(8) 0.108(5) Uani 1 1 d . A 2
H5I H 0.3374 0.1312 0.6245 0.130 Uiso 1 1 calc R A 2
C6I C 0.3404(7) 0.2109(4) 0.6304(7) 0.079(3) Uani 1 1 d . A 2
H6I H 0.3881 0.2140 0.6418 0.095 Uiso 1 1 calc R A 2
C1J C 0.4225(5) 0.3175(3) 0.6787(5) 0.058(2) Uani 1 1 d . A 2
C2J C 0.4429(6) 0.3341(4) 0.7550(6) 0.076(3) Uani 1 1 d . A 2
H2J H 0.4105 0.3472 0.7808 0.092 Uiso 1 1 calc R A 2
C3J C 0.5112(8) 0.3307(5) 0.7916(8) 0.099(4) Uani 1 1 d . A 2
H3J H 0.5237 0.3404 0.8429 0.119 Uiso 1 1 calc R A 2
C4J C 0.5607(7) 0.3140(6) 0.7560(11) 0.108(5) Uani 1 1 d . A 2
H4J H 0.6067 0.3135 0.7816 0.130 Uiso 1 1 calc R A 2
C5J C 0.5417(6) 0.2976(5) 0.6805(9) 0.093(4) Uani 1 1 d . A 2
H5J H 0.5749 0.2851 0.6552 0.111 Uiso 1 1 calc R A 2
C6J C 0.4737(6) 0.2999(4) 0.6431(7) 0.074(3) Uani 1 1 d . A 2
H6J H 0.4617 0.2892 0.5922 0.089 Uiso 1 1 calc R A 2
C1K C 0.3163(5) 0.4180(3) 0.4160(5) 0.051(2) Uani 1 1 d . A 2
C2K C 0.3500(7) 0.4540(4) 0.3796(6) 0.081(3) Uani 1 1 d . A 2
H2K H 0.3863 0.4735 0.4079 0.098 Uiso 1 1 calc R A 2
C3K C 0.3305(8) 0.4616(5) 0.3016(7) 0.103(5) Uani 1 1 d . A 2
H3K H 0.3543 0.4856 0.2776 0.124 Uiso 1 1 calc R A 2
C4K C 0.2761(7) 0.4339(4) 0.2590(6) 0.080(3) Uani 1 1 d . A 2
H4K H 0.2624 0.4395 0.2066 0.096 Uiso 1 1 calc R A 2
C5K C 0.2426(5) 0.3982(5) 0.2941(6) 0.072(3) Uani 1 1 d . A 2
H5K H 0.2066 0.3785 0.2656 0.086 Uiso 1 1 calc R A 2
C6K C 0.2620(5) 0.3908(4) 0.3723(5) 0.061(2) Uani 1 1 d . A 2
H6K H 0.2377 0.3670 0.3960 0.074 Uiso 1 1 calc R A 2
C1L C 0.4288(4) 0.4197(3) 0.5489(5) 0.051(2) Uani 1 1 d . A 2
C2L C 0.4549(5) 0.4410(4) 0.6210(5) 0.059(2) Uani 1 1 d . A 2
H2L H 0.4250 0.4552 0.6492 0.071 Uiso 1 1 calc R A 2
C3L C 0.5253(6) 0.4412(4) 0.6512(7) 0.078(3) Uani 1 1 d . A 2
H3L H 0.5419 0.4548 0.7000 0.093 Uiso 1 1 calc R A 2
C4L C 0.5705(6) 0.4218(5) 0.6102(9) 0.090(4) Uani 1 1 d . A 2
H4L H 0.6176 0.4218 0.6311 0.108 Uiso 1 1 calc R A 2
C5L C 0.5460(6) 0.4022(5) 0.5381(8) 0.086(4) Uani 1 1 d . A 2
H5L H 0.5769 0.3898 0.5098 0.103 Uiso 1 1 calc R A 2
C6L C 0.4752(5) 0.4006(4) 0.5066(6) 0.068(3) Uani 1 1 d . A 2
H6L H 0.4591 0.3869 0.4578 0.081 Uiso 1 1 calc R A 2
Cl1 Cl 0.22085(17) 0.79516(13) 0.6190(2) 0.0928(9) Uani 1 1 d D B 2
O3 O 0.2352(14) 0.7604(8) 0.5629(11) 0.165(5) Uiso 0.50 1 d PD B 2
O4 O 0.2646(10) 0.7793(9) 0.6908(9) 0.165(5) Uiso 0.50 1 d PD B 2
O5 O 0.1523(7) 0.7923(10) 0.6306(14) 0.165(5) Uiso 0.50 1 d PD B 2
O6 O 0.2375(12) 0.8468(6) 0.6049(12) 0.165(5) Uiso 0.50 1 d PD B 2
O3A O 0.2145(12) 0.7441(6) 0.5869(13) 0.172(6) Uiso 0.50 1 d PD C 1
O4A O 0.1614(9) 0.8250(9) 0.5886(13) 0.172(6) Uiso 0.50 1 d PD D 1
O5A O 0.2778(10) 0.8210(9) 0.5967(13) 0.172(6) Uiso 0.50 1 d PD E 1
O6A O 0.2346(12) 0.7926(10) 0.6981(8) 0.172(6) Uiso 0.50 1 d PD F 1
C1S C -0.0400(13) 0.1109(5) 0.5401(15) 0.111(2) Uiso 0.50 1 d PD . .
Cl2A Cl 0.0158(7) 0.1572(5) 0.5764(8) 0.111(2) Uiso 0.30 1 d PD G .
Cl3A Cl -0.0199(7) 0.0523(4) 0.5792(9) 0.111(2) Uiso 0.30 1 d PD G .
Cl2 Cl -0.0163(11) 0.1660(6) 0.5766(12) 0.111(2) Uiso 0.20 1 d PD G 2
Cl3 Cl -0.0475(11) 0.0574(6) 0.5773(13) 0.111(2) Uiso 0.20 1 d PD . 2
C2S C 0.629(2) 0.3037(7) 1.010(2) 0.169(3) Uiso 0.50 1 d PD H 2
H2S1 H 0.6211 0.3153 0.9574 0.202 Uiso 0.50 1 calc PR H 2
H2S2 H 0.6782 0.3053 1.0300 0.202 Uiso 0.50 1 calc PR H 2
Cl4 Cl 0.5966(6) 0.3478(4) 1.0542(7) 0.169(3) Uiso 0.50 1 d PD H 2
Cl5 Cl 0.6097(6) 0.2435(5) 1.0069(7) 0.169(3) Uiso 0.50 1 d PD H 2
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'
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
P6 Ag1 P1 128.51(7) . . ?
P6 Ag1 S1 120.47(7) . . ?
P1 Ag1 S1 107.79(7) . . ?
P6 Ag1 Ag3 91.54(5) . . ?
P1 Ag1 Ag3 131.74(6) . . ?
S1 Ag1 Ag3 57.16(5) . . ?
P3 Ag2 P2 129.95(8) . . ?
P3 Ag2 S2 117.99(8) . . ?
P2 Ag2 S2 109.52(8) . . ?
P3 Ag2 Ag3 90.08(6) . . ?
P2 Ag2 Ag3 131.26(6) . . ?
S2 Ag2 Ag3 55.91(6) . . ?
P4 Ag3 P5 110.00(7) . . ?
P4 Ag3 S2 110.92(8) . . ?
P5 Ag3 S2 113.72(8) . . ?
P4 Ag3 S1 114.74(7) . . ?
P5 Ag3 S1 112.48(7) . . ?
S2 Ag3 S1 94.27(7) . . ?
P4 Ag3 Ag1 161.51(6) . . ?
P5 Ag3 Ag1 88.00(5) . . ?
S2 Ag3 Ag1 63.00(5) . . ?
S1 Ag3 Ag1 51.45(5) . . ?
P4 Ag3 Ag2 88.29(5) . . ?
P5 Ag3 Ag2 160.60(6) . . ?
S2 Ag3 Ag2 50.99(5) . . ?
S1 Ag3 Ag2 62.57(5) . . ?
Ag1 Ag3 Ag2 74.40(2) . . ?
C1B P1 C1A 103.3(4) . . ?
C1B P1 C15 107.3(5) . . ?
C1A P1 C15 100.9(4) . . ?
C1B P1 Ag1 119.7(3) . . ?
C1A P1 Ag1 108.9(3) . . ?
C15 P1 Ag1 114.5(3) . . ?
C1D P2 C1C 102.5(4) . . ?
C1D P2 C15 105.6(5) . . ?
C1C P2 C15 101.3(4) . . ?
C1D P2 Ag2 110.2(3) . . ?
C1C P2 Ag2 112.3(3) . . ?
C15 P2 Ag2 122.9(3) . . ?
C1F' P3 C1E 101.6(16) . . ?
C1F' P3 C16 106.0(15) . . ?
C1E P3 C16 106.6(4) . . ?
C1F' P3 C1F 6.1(18) . . ?
C1E P3 C1F 106.4(4) . . ?
C16 P3 C1F 100.8(4) . . ?
C1F' P3 Ag2 113.1(14) . . ?
C1E P3 Ag2 114.6(3) . . ?
C16 P3 Ag2 113.8(3) . . ?
C1F P3 Ag2 113.4(3) . . ?
C1G P4 C16 105.1(4) . . ?
C1G P4 C1H 103.8(4) . . ?
C16 P4 C1H 104.1(4) . . ?
C1G P4 Ag3 116.0(3) . . ?
C16 P4 Ag3 116.6(3) . . ?
C1H P4 Ag3 109.8(3) . . ?
C1J P5 C1I 105.5(4) . . ?
C1J P5 C17 107.4(4) . . ?
C1I P5 C17 99.3(4) . . ?
C1J P5 Ag3 114.0(3) . . ?
C1I P5 Ag3 114.0(3) . . ?
C17 P5 Ag3 115.2(3) . . ?
C1L P6 C1K 105.9(4) . . ?
C1L P6 C17 102.7(4) . . ?
C1K P6 C17 103.0(4) . . ?
C1L P6 Ag1 117.7(3) . . ?
C1K P6 Ag1 113.3(3) . . ?
C17 P6 Ag1 112.7(3) . . ?
C1 S1 Ag1 106.8(3) . . ?
C1 S1 Ag3 101.9(3) . . ?
Ag1 S1 Ag3 71.38(6) . . ?
C8 S2 Ag2 106.4(4) . . ?
C8 S2 Ag3 101.4(3) . . ?
Ag2 S2 Ag3 73.09(6) . . ?
O2B O2 O2A 164(9) . . ?
O2B O2 C8 76(5) . . ?
O2A O2 C8 89(6) . . ?
O2 O2A O2B 8(4) . . ?
O2 O2A C8 67(5) . . ?
O2B O2A C8 59(2) . . ?
O2 O2B O2A 8(5) . . ?
O2 O2B C8 79(5) . . ?
O2A O2B C8 72(3) . . ?
O1 C1 C2 121.4(8) . . ?
O1 C1 S1 122.6(7) . . ?
C2 C1 S1 116.0(6) . . ?
C7 C2 C3 118.3(8) . . ?
C7 C2 C1 124.1(8) . . ?
C3 C2 C1 117.6(8) . . ?
C4 C3 C2 119.4(10) . . ?
C5 C4 C3 121.4(11) . . ?
C4 C5 C6 119.0(10) . . ?
C5 C6 C7 121.4(10) . . ?
C2 C7 C6 120.4(10) . . ?
O2B C8 O2 24.9(16) . . ?
O2B C8 O2A 49(2) . . ?
O2 C8 O2A 24(2) . . ?
O2B C8 C9 111.9(12) . . ?
O2 C8 C9 117.7(11) . . ?
O2A C8 C9 119.7(12) . . ?
O2B C8 S2 124.6(10) . . ?
O2 C8 S2 124.8(9) . . ?
O2A C8 S2 116.7(13) . . ?
C9 C8 S2 117.5(8) . . ?
C10 C9 C14 120.0 . . ?
C10 C9 C8 119.1(9) . . ?
C14 C9 C8 120.9(9) . . ?
C9 C10 C11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C12 C13 C14 120.0 . . ?
C13 C14 C9 120.0 . . ?
P1 C15 P2 116.5(5) . . ?
P4 C16 P3 113.2(4) . . ?
P6 C17 P5 112.7(4) . . ?
C6A C1A C2A 119.5(9) . . ?
C6A C1A P1 118.7(7) . . ?
C2A C1A P1 121.8(8) . . ?
C3A C2A C1A 118.2(12) . . ?
C4A C3A C2A 121.1(12) . . ?
C3A C4A C5A 121.3(12) . . ?
C4A C5A C6A 120.1(13) . . ?
C5A C6A C1A 119.9(11) . . ?
C6B C1B C2B 119.6(10) . . ?
C6B C1B P1 124.5(9) . . ?
C2B C1B P1 115.8(7) . . ?
C1B C2B C3B 119.2(11) . . ?
C2B C3B C4B 120.1(12) . . ?
C5B C4B C3B 118.3(12) . . ?
C6B C5B C4B 122.4(13) . . ?
C5B C6B C1B 120.4(12) . . ?
C2C C1C C6C 116.9(9) . . ?
C2C C1C P2 122.4(7) . . ?
C6C C1C P2 120.5(7) . . ?
C1C C2C C3C 121.6(10) . . ?
C4C C3C C2C 119.8(11) . . ?
C3C C4C C5C 119.8(11) . . ?
C4C C5C C6C 119.7(11) . . ?
C5C C6C C1C 122.1(10) . . ?
C6D C1D C2D 117.4(11) . . ?
C6D C1D P2 117.4(8) . . ?
C2D C1D P2 124.8(9) . . ?
C3D C2D C1D 120.5(14) . . ?
C4D C3D C2D 121.1(13) . . ?
C5D C4D C3D 118.8(14) . . ?
C4D C5D C6D 121.2(17) . . ?
C1D C6D C5D 120.8(14) . . ?
C2E C1E C6E 117.8(10) . . ?
C2E C1E P3 118.4(7) . . ?
C6E C1E P3 123.8(8) . . ?
C3E C2E C1E 121.7(11) . . ?
C2E C3E C4E 121.1(12) . . ?
C5E C4E C3E 116.8(12) . . ?
C6E C5E C4E 122.3(11) . . ?
C5E C6E C1E 120.3(11) . . ?
C2F C1F C6F 120.0 . . ?
C2F C1F P3 122.6(6) . . ?
C6F C1F P3 117.4(6) . . ?
C1F C2F C3F 120.0 . . ?
C4F C3F C2F 120.0 . . ?
C5F C4F C3F 120.0 . . ?
C6F C5F C4F 120.0 . . ?
C5F C6F C1F 120.0 . . ?
C2F' C1F' C6F' 120.0 . . ?
C2F' C1F' P3 121(3) . . ?
C6F' C1F' P3 119(3) . . ?
C1F' C2F' C3F' 120.0 . . ?
C1F' C2F' Cl3 125(2) . 2_556 ?
C3F' C2F' Cl3 75(2) . 2_556 ?
C4F' C3F' C2F' 120.0 . . ?
C5F' C4F' C3F' 120.0 . . ?
C4F' C5F' C6F' 120.0 . . ?
C5F' C6F' C1F' 120.0 . . ?
C2G C1G C6G 119.6(9) . . ?
C2G C1G P4 118.5(7) . . ?
C6G C1G P4 121.9(7) . . ?
C1G C2G C3G 121.4(9) . . ?
C4G C3G C2G 118.4(11) . . ?
C5G C4G C3G 120.2(11) . . ?
C4G C5G C6G 121.5(10) . . ?
C1G C6G C5G 118.9(10) . . ?
C6H C1H C2H 119.2(9) . . ?
C6H C1H P4 122.1(7) . . ?
C2H C1H P4 118.0(7) . . ?
C3H C2H C1H 120.4(10) . . ?
C4H C3H C2H 121.1(11) . . ?
C3H C4H C5H 119.0(10) . . ?
C4H C5H C6H 121.3(11) . . ?
C1H C6H C5H 119.0(10) . . ?
C6I C1I C2I 117.3(10) . . ?
C6I C1I P5 125.2(8) . . ?
C2I C1I P5 117.5(8) . . ?
C3I C2I C1I 121.5(12) . . ?
C4I C3I C2I 119.1(14) . . ?
C5I C4I C3I 121.3(12) . . ?
C4I C5I C6I 120.8(13) . . ?
C1I C6I C5I 120.0(13) . . ?
C6J C1J C2J 117.1(10) . . ?
C6J C1J P5 126.2(8) . . ?
C2J C1J P5 116.7(8) . . ?
C3J C2J C1J 119.7(12) . . ?
C4J C3J C2J 122.5(14) . . ?
C3J C4J C5J 118.8(12) . . ?
C6J C5J C4J 119.7(12) . . ?
C5J C6J C1J 122.1(12) . . ?
C6K C1K C2K 117.8(8) . . ?
C6K C1K P6 120.6(7) . . ?
C2K C1K P6 121.2(7) . . ?
C1K C2K C3K 120.7(10) . . ?
C4K C3K C2K 120.5(11) . . ?
C5K C4K C3K 119.3(10) . . ?
C4K C5K C6K 120.1(10) . . ?
C1K C6K C5K 121.5(9) . . ?
C2L C1L C6L 118.5(9) . . ?
C2L C1L P6 117.9(7) . . ?
C6L C1L P6 123.2(7) . . ?
C3L C2L C1L 120.5(9) . . ?
C4L C3L C2L 120.8(11) . . ?
C3L C4L C5L 119.6(11) . . ?
C4L C5L C6L 120.9(10) . . ?
C1L C6L C5L 119.5(10) . . ?
O6 Cl1 O3 111.6(10) . . ?
O6 Cl1 O5 110.3(10) . . ?
O3 Cl1 O5 114.7(16) . . ?
O6 Cl1 O4 107.6(10) . . ?
O3 Cl1 O4 106.6(10) . . ?
O5 Cl1 O4 105.6(10) . . ?
Cl3 C1S Cl2 131(2) . . ?
Cl3 C1S Cl2A 125(2) . . ?
Cl2 C1S Cl2A 24.1(8) . . ?
Cl3 C1S Cl3A 19.6(10) . . ?
Cl2 C1S Cl3A 126.8(19) . . ?
Cl2A C1S Cl3A 113.0(15) . . ?
Cl2 Cl2A C1S 71.6(14) . . ?
Cl3 Cl3A C1S 67.5(17) . . ?
Cl2A Cl2 C1S 84.3(15) . . ?
Cl3A Cl3 C1S 93(2) . . ?
Cl3A Cl3 C2F' 106(10) . 2_546 ?
C1S Cl3 C2F' 130(5) . 2_546 ?
Cl5 C2S Cl4 126(2) . . ?
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 P6 2.437(2) . ?
Ag1 P1 2.463(2) . ?
Ag1 S1 2.541(2) . ?
Ag1 Ag3 3.0792(9) . ?
Ag2 P3 2.462(2) . ?
Ag2 P2 2.497(2) . ?
Ag2 S2 2.542(2) . ?
Ag2 Ag3 3.1296(9) . ?
Ag3 P4 2.496(2) . ?
Ag3 P5 2.515(2) . ?
Ag3 S2 2.709(2) . ?
Ag3 S1 2.730(2) . ?
P1 C1B 1.828(9) . ?
P1 C1A 1.850(8) . ?
P1 C15 1.858(9) . ?
P2 C1D 1.828(10) . ?
P2 C1C 1.834(9) . ?
P2 C15 1.859(9) . ?
P3 C1F' 1.80(3) . ?
P3 C1E 1.818(10) . ?
P3 C16 1.840(8) . ?
P3 C1F 1.846(9) . ?
P4 C1G 1.833(9) . ?
P4 C16 1.836(9) . ?
P4 C1H 1.839(9) . ?
P5 C1J 1.802(9) . ?
P5 C1I 1.827(9) . ?
P5 C17 1.843(8) . ?
P6 C1L 1.805(9) . ?
P6 C1K 1.822(8) . ?
P6 C17 1.838(7) . ?
S1 C1 1.772(9) . ?
S2 C8 1.739(11) . ?
O1 C1 1.203(10) . ?
O2 O2B 0.53(3) . ?
O2 O2A 0.55(5) . ?
O2 C8 1.24(2) . ?
O2A O2B 1.07(5) . ?
O2A C8 1.35(4) . ?
O2B C8 1.22(3) . ?
C1 C2 1.506(11) . ?
C2 C7 1.369(12) . ?
C2 C3 1.390(12) . ?
C3 C4 1.389(14) . ?
C4 C5 1.346(16) . ?
C5 C6 1.353(15) . ?
C6 C7 1.378(14) . ?
C8 C9 1.490(12) . ?
C9 C10 1.3900 . ?
C9 C14 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C1A C6A 1.391(14) . ?
C1A C2A 1.403(13) . ?
C2A C3A 1.399(16) . ?
C3A C4A 1.351(19) . ?
C4A C5A 1.351(18) . ?
C5A C6A 1.389(14) . ?
C1B C6B 1.365(14) . ?
C1B C2B 1.377(13) . ?
C2B C3B 1.388(15) . ?
C3B C4B 1.391(19) . ?
C4B C5B 1.35(2) . ?
C5B C6B 1.344(17) . ?
C1C C2C 1.350(13) . ?
C1C C6C 1.391(12) . ?
C2C C3C 1.393(15) . ?
C3C C4C 1.359(16) . ?
C4C C5C 1.360(16) . ?
C5C C6C 1.363(14) . ?
C1D C6D 1.372(16) . ?
C1D C2D 1.374(14) . ?
C2D C3D 1.364(17) . ?
C3D C4D 1.36(2) . ?
C4D C5D 1.33(2) . ?
C5D C6D 1.374(18) . ?
C1E C2E 1.371(13) . ?
C1E C6E 1.392(13) . ?
C2E C3E 1.365(16) . ?
C3E C4E 1.387(17) . ?
C4E C5E 1.384(18) . ?
C5E C6E 1.361(16) . ?
C1F C2F 1.3900 . ?
C1F C6F 1.3900 . ?
C2F C3F 1.3900 . ?
C3F C4F 1.3900 . ?
C4F C5F 1.3900 . ?
C5F C6F 1.3900 . ?
C1F' C2F' 1.3900 . ?
C1F' C6F' 1.3900 . ?
C2F' C3F' 1.3900 . ?
C2F' Cl3 2.26(5) 2_556 ?
C3F' C4F' 1.3900 . ?
C4F' C5F' 1.3900 . ?
C5F' C6F' 1.3900 . ?
C1G C2G 1.361(13) . ?
C1G C6G 1.378(12) . ?
C2G C3G 1.386(14) . ?
C3G C4G 1.385(15) . ?
C4G C5G 1.341(15) . ?
C5G C6G 1.386(14) . ?
C1H C6H 1.374(13) . ?
C1H C2H 1.399(13) . ?
C2H C3H 1.370(14) . ?
C3H C4H 1.351(16) . ?
C4H C5H 1.387(16) . ?
C5H C6H 1.389(14) . ?
C1I C6I 1.375(13) . ?
C1I C2I 1.400(15) . ?
C2I C3I 1.385(16) . ?
C3I C4I 1.35(2) . ?
C4I C5I 1.34(2) . ?
C5I C6I 1.396(16) . ?
C1J C6J 1.384(13) . ?
C1J C2J 1.404(14) . ?
C2J C3J 1.376(16) . ?
C3J C4J 1.349(19) . ?
C4J C5J 1.39(2) . ?
C5J C6J 1.374(15) . ?
C1K C6K 1.374(13) . ?
C1K C2K 1.374(12) . ?
C2K C3K 1.381(15) . ?
C3K C4K 1.374(16) . ?
C4K C5K 1.354(15) . ?
C5K C6K 1.382(13) . ?
C1L C2L 1.393(12) . ?
C1L C6L 1.398(12) . ?
C2L C3L 1.386(14) . ?
C3L C4L 1.367(16) . ?
C4L C5L 1.371(17) . ?
C5L C6L 1.400(15) . ?
Cl1 O6 1.386(13) . ?
Cl1 O3 1.409(13) . ?
Cl1 O5 1.423(13) . ?
Cl1 O4 1.446(13) . ?
C1S Cl3 1.532(16) . ?
C1S Cl2 1.571(16) . ?
C1S Cl2A 1.648(17) . ?
C1S Cl3A 1.656(17) . ?
Cl2A Cl2 0.68(2) . ?
Cl3A Cl3 0.56(3) . ?
Cl3 C2F' 2.3(4) 2_546 ?
C2S Cl5 1.571(17) . ?
C2S Cl4 1.580(17) . ?
