#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:16:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179807 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/03/7010300.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_7010300
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            'C79 H72 Ag3 N O5 P6 S2'
_chemical_formula_weight         1688.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 107.455(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.2530(2)
_cell_length_b                   26.8770(3)
_cell_length_c                   19.3100(1)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.88
_cell_volume                     7551.71(14)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37192
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    1.003
_exptl_absorpt_correction_T_max  0.8622
_exptl_absorpt_correction_T_min  0.6384
_exptl_absorpt_correction_type   'sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            'light cream'
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'very big blocks, cut'
_exptl_crystal_F_000             3424
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.720
_refine_diff_density_min         -1.235
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.00044(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     720
_refine_ls_number_reflns         13133
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0600
_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)+(0.0506P)²+28.2019P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1440
_reflns_number_gt                10239
_reflns_number_total             13133
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b007867k.txt
_cod_data_source_block           compound3
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7010300
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'
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 0.57852(3) 0.244403(16) 0.25779(2) 0.04663(14) Uani 1 1 d . C .
Ag2 Ag 0.53088(3) 0.203163(18) 0.39958(2) 0.04903(14) Uani 1 1 d . C .
Ag3 Ag 0.54743(4) 0.317886(19) 0.39822(3) 0.05752(16) Uani 1 1 d . C .
S1 S 0.43223(12) 0.27878(8) 0.26979(10) 0.0660(5) Uani 1 1 d . . .
S2 S 0.68517(11) 0.25081(6) 0.42542(8) 0.0492(4) Uani 1 1 d . C .
O1 O 0.3608(4) 0.1892(2) 0.2497(4) 0.109(2) Uani 1 1 d . . .
C1 C 0.3466(5) 0.2332(3) 0.2528(4) 0.0609(17) Uani 1 1 d . . .
C2 C 0.2509(5) 0.2517(3) 0.2414(5) 0.080(2) Uani 1 1 d . . .
H2A H 0.2516 0.2873 0.2457 0.120 Uiso 1 1 calc R . .
H2B H 0.2266 0.2374 0.2774 0.120 Uiso 1 1 calc R . .
H2C H 0.2131 0.2423 0.1939 0.120 Uiso 1 1 calc R . .
O2 O 0.6746(4) 0.2602(3) 0.5580(3) 0.114(2) Uani 1 1 d . C .
C3 C 0.7210(5) 0.2562(3) 0.5191(4) 0.071(2) Uani 1 1 d D . .
C4 C 0.8184(8) 0.2307(6) 0.5543(9) 0.076(5) Uiso 0.45 1 d PD C .
H41 H 0.8447 0.2157 0.5200 0.091 Uiso 0.45 1 calc PR A 1
H42 H 0.7533 0.2249 0.5394 0.091 Uiso 0.45 1 calc PR A 1
H43 H 0.8457 0.2163 0.6014 0.091 Uiso 0.45 1 calc PR A 1
C4' C 0.8288(5) 0.2619(10) 0.5563(13) 0.074(7) Uiso 0.30 1 d PD C .
H41' H 0.8617 0.2705 0.5227 0.088 Uiso 0.30 1 calc PR B 2
H42' H 0.8648 0.2709 0.6046 0.088 Uiso 0.30 1 calc PR B 2
H43' H 0.7715 0.2796 0.5438 0.088 Uiso 0.30 1 calc PR B 2
C4" C 0.8000(2) 0.29599(12) 0.55164(17) 0.085(9) Uiso 0.25 1 d PD C 3
H41" H 0.8129 0.3108 0.5988 0.102 Uiso 0.25 1 calc PR C 3
H42" H 0.7347 0.2931 0.5302 0.102 Uiso 0.25 1 calc PR C 3
H43" H 0.8249 0.3165 0.5214 0.102 Uiso 0.25 1 calc PR C 3
N1 N 0.9176(2) 0.46291(12) 0.30409(17) 0.0719(17) Uani 1 1 d R . .
O3 O 0.8387(2) 0.45469(12) 0.25848(17) 0.116(2) Uani 1 1 d R . .
O4 O 0.9657(2) 0.49392(12) 0.29703(17) 0.212(6) Uani 1 1 d R . .
O5 O 0.9460(2) 0.42732(12) 0.33875(17) 0.172(4) Uani 1 1 d R . .
C5 C 0.5216(2) 0.11268(12) 0.25427(17) 0.0413(13) Uani 1 1 d R . .
H5A H 0.4571 0.1173 0.2282 0.050 Uiso 1 1 calc R . .
H5B H 0.5387 0.0794 0.2438 0.050 Uiso 1 1 calc R . .
C6 C 0.4633(5) 0.2697(2) 0.5411(3) 0.0513(15) Uani 1 1 d . D .
H6A H 0.4166 0.2730 0.5656 0.062 Uiso 1 1 calc R . .
H6B H 0.5222 0.2667 0.5782 0.062 Uiso 1 1 calc R . .
C7 C 0.7205(4) 0.3594(2) 0.3151(3) 0.0404(13) Uani 1 1 d . D .
H7A H 0.7686 0.3464 0.3561 0.049 Uiso 1 1 calc R . .
H7B H 0.7462 0.3871 0.2955 0.049 Uiso 1 1 calc R . .
P1 P 0.58944(10) 0.15805(6) 0.22053(8) 0.0415(3) Uani 1 1 d . . .
P2 P 0.53693(10) 0.11764(5) 0.35115(8) 0.0404(3) Uani 1 1 d . . .
P3 P 0.44158(11) 0.21185(6) 0.48755(8) 0.0437(4) Uani 1 1 d . . .
P4 P 0.46407(11) 0.32685(6) 0.48895(8) 0.0457(4) Uani 1 1 d . . .
P5 P 0.62803(10) 0.38287(6) 0.34812(8) 0.0425(3) Uani 1 1 d . . .
P6 P 0.68734(10) 0.31040(5) 0.24483(8) 0.0386(3) Uani 1 1 d . . .
C1A C 0.5432(4) 0.1505(3) 0.1226(3) 0.0516(15) Uani 1 1 d . . .
C2A C 0.5358(5) 0.1923(3) 0.0796(4) 0.069(2) Uani 1 1 d . . .
H2A1 H 0.5559 0.2229 0.1010 0.083 Uiso 1 1 calc R . .
C3A C 0.4989(7) 0.1889(5) 0.0053(5) 0.098(3) Uani 1 1 d . . .
H3A H 0.4945 0.2173 -0.0233 0.117 Uiso 1 1 calc R . .
C4A C 0.4688(6) 0.1445(5) -0.0265(5) 0.101(4) Uani 1 1 d . . .
H4A1 H 0.4427 0.1427 -0.0766 0.122 Uiso 1 1 calc R . .
C5A C 0.4765(6) 0.1028(4) 0.0140(5) 0.095(3) Uani 1 1 d . . .
H5A H 0.4572 0.0725 -0.0086 0.114 Uiso 1 1 calc R . .
C6A C 0.5130(5) 0.1048(3) 0.0891(4) 0.077(2) Uani 1 1 d . . .
H6A H 0.5174 0.0760 0.1168 0.092 Uiso 1 1 calc R . .
C1B C 0.7064(4) 0.1337(2) 0.2453(3) 0.0433(13) Uani 1 1 d . . .
C2B C 0.7674(4) 0.1509(2) 0.3094(3) 0.0523(15) Uani 1 1 d . . .
H2B1 H 0.7471 0.1729 0.3384 0.063 Uiso 1 1 calc R . .
C3B C 0.8573(5) 0.1358(3) 0.3304(4) 0.0682(19) Uani 1 1 d . . .
H3B H 0.8975 0.1472 0.3738 0.082 Uiso 1 1 calc R . .
C4B C 0.8884(5) 0.1036(3) 0.2871(5) 0.081(2) Uani 1 1 d . . .
H4B H 0.9495 0.0934 0.3013 0.097 Uiso 1 1 calc R . .
C5B C 0.8299(6) 0.0870(3) 0.2242(5) 0.082(2) Uani 1 1 d . . .
H5B H 0.8514 0.0661 0.1946 0.099 Uiso 1 1 calc R . .
C6B C 0.7384(5) 0.1009(2) 0.2033(4) 0.0635(18) Uani 1 1 d . . .
H6B H 0.6982 0.0881 0.1608 0.076 Uiso 1 1 calc R . .
C1C C 0.6437(4) 0.0848(2) 0.3954(3) 0.0435(13) Uani 1 1 d . . .
C2C C 0.6711(5) 0.0428(2) 0.3639(4) 0.0570(16) Uani 1 1 d . . .
H2C1 H 0.6339 0.0306 0.3198 0.068 Uiso 1 1 calc R . .
C3C C 0.7530(5) 0.0198(3) 0.3981(4) 0.071(2) Uani 1 1 d . . .
H3C H 0.7710 -0.0079 0.3770 0.086 Uiso 1 1 calc R . .
C4C C 0.8083(5) 0.0374(3) 0.4630(5) 0.076(2) Uani 1 1 d . . .
H4C1 H 0.8640 0.0218 0.4855 0.092 Uiso 1 1 calc R . .
C5C C 0.7817(5) 0.0779(3) 0.4950(4) 0.074(2) Uani 1 1 d . . .
H5C H 0.8185 0.0891 0.5399 0.089 Uiso 1 1 calc R . .
C6C C 0.7004(5) 0.1019(2) 0.4608(4) 0.0575(16) Uani 1 1 d . . .
H6C H 0.6837 0.1300 0.4820 0.069 Uiso 1 1 calc R . .
C1D C 0.4510(4) 0.0742(2) 0.3648(3) 0.0469(14) Uani 1 1 d . . .
C2D C 0.4555(5) 0.0609(3) 0.4348(4) 0.069(2) Uani 1 1 d . . .
H2D H 0.5035 0.0726 0.4734 0.083 Uiso 1 1 calc R . .
C3D C 0.3885(6) 0.0299(3) 0.4482(5) 0.078(2) Uani 1 1 d . . .
H3D H 0.3922 0.0213 0.4956 0.094 Uiso 1 1 calc R . .
C4D C 0.3195(5) 0.0129(3) 0.3930(5) 0.084(3) Uani 1 1 d . . .
H4D H 0.2739 -0.0067 0.4021 0.101 Uiso 1 1 calc R . .
C5D C 0.3156(6) 0.0240(4) 0.3241(5) 0.108(4) Uani 1 1 d . . .
H5D H 0.2689 0.0105 0.2860 0.129 Uiso 1 1 calc R . .
C6D C 0.3802(5) 0.0552(3) 0.3087(4) 0.084(3) Uani 1 1 d . . .
H6D H 0.3756 0.0632 0.2609 0.101 Uiso 1 1 calc R . .
C1E C 0.4767(4) 0.1651(2) 0.5594(3) 0.0482(14) Uani 1 1 d . D .
C2E C 0.4149(5) 0.1359(3) 0.5815(4) 0.0675(19) Uani 1 1 d . . .
H2E H 0.3520 0.1411 0.5616 0.081 Uiso 1 1 calc R D .
C3E C 0.4466(6) 0.0989(3) 0.6333(4) 0.081(2) Uani 1 1 d . D .
H3E H 0.4047 0.0795 0.6477 0.097 Uiso 1 1 calc R . .
C4E C 0.5373(7) 0.0907(3) 0.6628(4) 0.083(2) Uani 1 1 d . . .
H4E H 0.5577 0.0654 0.6967 0.099 Uiso 1 1 calc R D .
C5E C 0.6006(6) 0.1201(3) 0.6425(5) 0.090(3) Uani 1 1 d . D .
H5E H 0.6633 0.1152 0.6637 0.108 Uiso 1 1 calc R . .
C6E C 0.5698(5) 0.1566(3) 0.5908(4) 0.0690(19) Uani 1 1 d . . .
H6E H 0.6122 0.1758 0.5767 0.083 Uiso 1 1 calc R D .
C1F C 0.3191(4) 0.2062(3) 0.4588(4) 0.0607(13) Uiso 0.55 1 d PG D 1
C2F C 0.2788(5) 0.1809(3) 0.3943(4) 0.0607(13) Uiso 0.55 1 d PG D 1
H2F H 0.3153 0.1679 0.3678 0.073 Uiso 0.55 1 calc PR D 1
C3F C 0.1839(5) 0.1751(3) 0.3693(3) 0.0607(13) Uiso 0.55 1 d PG D 1
H3F H 0.1570 0.1582 0.3261 0.073 Uiso 0.55 1 calc PR D 1
C4F C 0.1293(4) 0.1946(3) 0.4088(4) 0.0607(13) Uiso 0.55 1 d PG D 1
H4F H 0.0659 0.1907 0.3921 0.073 Uiso 0.55 1 calc PR D 1
C5F C 0.1696(5) 0.2199(3) 0.4734(4) 0.0607(13) Uiso 0.55 1 d PG D 1
H5F H 0.1331 0.2329 0.4998 0.073 Uiso 0.55 1 calc PR D 1
C6F C 0.2645(5) 0.2257(3) 0.4983(4) 0.0607(13) Uiso 0.55 1 d PG D 1
H6F H 0.2914 0.2426 0.5415 0.073 Uiso 0.55 1 calc PR D 1
C1F' C 0.3141(5) 0.2012(4) 0.4472(6) 0.0617(17) Uiso 0.45 1 d PG D 2
C2F' C 0.2889(6) 0.1595(4) 0.4031(6) 0.0617(17) Uiso 0.45 1 d PG D 2
H2F' H 0.3338 0.1388 0.3951 0.074 Uiso 0.45 1 calc PR D 2
C3F' C 0.1965(7) 0.1487(3) 0.3708(5) 0.0617(17) Uiso 0.45 1 d PG D 2
H3'F H 0.1796 0.1208 0.3413 0.074 Uiso 0.45 1 calc PR D 2
C4F' C 0.1293(5) 0.1796(4) 0.3826(6) 0.0617(17) Uiso 0.45 1 d PG D 2
H4'F H 0.0674 0.1723 0.3610 0.074 Uiso 0.45 1 calc PR D 2
C5F' C 0.1545(6) 0.2212(3) 0.4267(6) 0.0617(17) Uiso 0.45 1 d PG D 2
H5F' H 0.1095 0.2419 0.4346 0.074 Uiso 0.45 1 calc PR D 2
C6F' C 0.2469(7) 0.2320(3) 0.4590(6) 0.0617(17) Uiso 0.45 1 d PG D 2
H6F' H 0.2637 0.2599 0.4885 0.074 Uiso 0.45 1 calc PR D 2
C1G C 0.3443(4) 0.3463(2) 0.4550(4) 0.0532(15) Uani 1 1 d . D 2
C2G C 0.2912(5) 0.3543(3) 0.5017(4) 0.0638(18) Uani 1 1 d . D 2
H2G H 0.3169 0.3490 0.5513 0.077 Uiso 1 1 calc R D 2
C3G C 0.2024(5) 0.3697(3) 0.4756(5) 0.079(2) Uani 1 1 d . D 2
H3G H 0.1681 0.3752 0.5074 0.094 Uiso 1 1 calc R D 2
C4G C 0.1634(5) 0.3771(3) 0.4031(6) 0.090(3) Uani 1 1 d . D 2
H4G H 0.1024 0.3872 0.3855 0.108 Uiso 1 1 calc R D 2
C5G C 0.2137(6) 0.3698(4) 0.3564(5) 0.102(3) Uani 1 1 d . D 2
H5G H 0.1873 0.3753 0.3070 0.122 Uiso 1 1 calc R D 2
C6G C 0.3046(5) 0.3540(3) 0.3824(4) 0.074(2) Uani 1 1 d . D 2
H6G H 0.3385 0.3487 0.3503 0.089 Uiso 1 1 calc R D 2
C1H C 0.5124(4) 0.3725(2) 0.5615(3) 0.1014(12) Uiso 1 1 d G D 2
C2H C 0.4737(4) 0.4196(2) 0.5577(3) 0.1014(12) Uiso 1 1 d G D 2
H2H H 0.4231 0.4280 0.5187 0.152 Uiso 1 1 calc R D 2
C3H C 0.5108(4) 0.45425(18) 0.6120(4) 0.1014(12) Uiso 1 1 d G D 2
H3H H 0.4850 0.4858 0.6094 0.152 Uiso 1 1 calc R D 2
C4H C 0.5866(4) 0.4417(2) 0.6702(3) 0.1014(12) Uiso 1 1 d G D 2
H4H H 0.6114 0.4649 0.7066 0.152 Uiso 1 1 calc R D 2
C5H C 0.6252(4) 0.3946(2) 0.6741(3) 0.1014(12) Uiso 1 1 d G D 2
H5H H 0.6759 0.3862 0.7130 0.152 Uiso 1 1 calc R D 2
C6H C 0.5881(4) 0.35997(19) 0.6197(4) 0.1014(12) Uiso 1 1 d G D 2
H6H H 0.6140 0.3284 0.6223 0.152 Uiso 1 1 calc R D 2
C1I C 0.6925(4) 0.4265(2) 0.4187(3) 0.0992(12) Uiso 1 1 d G D 2
C2I C 0.7426(4) 0.4660(2) 0.4037(3) 0.0992(12) Uiso 1 1 d G D 2
H2I H 0.7426 0.4721 0.3563 0.149 Uiso 1 1 calc R D 2
C3I C 0.7928(4) 0.4966(2) 0.4597(3) 0.0992(12) Uiso 1 1 d G D 2
H3I H 0.8263 0.5231 0.4497 0.149 Uiso 1 1 calc R D 2
C4I C 0.7928(4) 0.4876(2) 0.5306(3) 0.0992(12) Uiso 1 1 d G D 2
H4I H 0.8264 0.5081 0.5680 0.149 Uiso 1 1 calc R D 2
C5I C 0.7427(4) 0.4480(2) 0.5455(3) 0.0992(12) Uiso 1 1 d G D 2
H5I H 0.7428 0.4420 0.5930 0.149 Uiso 1 1 calc R D 2
C6I C 0.6926(4) 0.4174(2) 0.4896(3) 0.0992(12) Uiso 1 1 d G D 2
H6I H 0.6590 0.3909 0.4996 0.149 Uiso 1 1 calc R D 2
C1J C 0.5584(4) 0.4216(2) 0.2747(3) 0.0455(14) Uani 1 1 d . D 2
C2J C 0.5940(5) 0.4520(2) 0.2311(3) 0.0535(15) Uani 1 1 d . D 2
H2J H 0.6572 0.4536 0.2391 0.064 Uiso 1 1 calc R D 2
C3J C 0.5360(5) 0.4796(3) 0.1761(4) 0.0640(18) Uani 1 1 d . D 2
H3J H 0.5605 0.4999 0.1475 0.077 Uiso 1 1 calc R D 2
C4J C 0.4435(6) 0.4776(3) 0.1631(4) 0.074(2) Uani 1 1 d . D 2
H4J H 0.4051 0.4969 0.1263 0.088 Uiso 1 1 calc R D 2
C5J C 0.4067(5) 0.4472(3) 0.2042(4) 0.075(2) Uani 1 1 d . D 2
H5J H 0.3433 0.4451 0.1947 0.091 Uiso 1 1 calc R D 2
C6J C 0.4643(5) 0.4197(3) 0.2601(4) 0.0621(18) Uani 1 1 d . D 2
H6J H 0.4391 0.3996 0.2883 0.074 Uiso 1 1 calc R D 2
C1K C 0.7994(4) 0.2884(2) 0.2400(3) 0.0430(13) Uani 1 1 d . D 2
C2K C 0.8019(5) 0.2435(2) 0.2054(3) 0.0508(15) Uani 1 1 d . D 2
H2K H 0.7474 0.2264 0.1844 0.061 Uiso 1 1 calc R D 2
C3K C 0.8844(5) 0.2238(3) 0.2017(4) 0.0640(19) Uani 1 1 d . D 2
H3K H 0.8856 0.1933 0.1791 0.077 Uiso 1 1 calc R D 2
C4K C 0.9642(5) 0.2497(3) 0.2319(4) 0.071(2) Uani 1 1 d . D 2
H4K H 1.0200 0.2366 0.2303 0.086 Uiso 1 1 calc R D 2
C5K C 0.9625(5) 0.2946(4) 0.2641(4) 0.084(3) Uani 1 1 d . D 2
H5K H 1.0169 0.3122 0.2834 0.101 Uiso 1 1 calc R D 2
C6K C 0.8797(4) 0.3144(3) 0.2684(4) 0.0634(18) Uani 1 1 d . D 2
H6K H 0.8789 0.3451 0.2904 0.076 Uiso 1 1 calc R D 2
C1L C 0.6403(4) 0.3431(2) 0.1586(3) 0.0417(13) Uani 1 1 d . D 2
C2L C 0.6949(4) 0.3720(2) 0.1280(3) 0.0536(15) Uani 1 1 d . D 2
H2L H 0.7570 0.3759 0.1526 0.064 Uiso 1 1 calc R D 2
C3L C 0.6577(5) 0.3948(3) 0.0618(4) 0.0653(19) Uani 1 1 d . D 2
H3L H 0.6948 0.4139 0.0417 0.078 Uiso 1 1 calc R D 2
C4L C 0.5665(6) 0.3895(3) 0.0258(4) 0.072(2) Uani 1 1 d . D 2
H4L H 0.5415 0.4051 -0.0187 0.087 Uiso 1 1 calc R D 2
C5L C 0.5123(5) 0.3617(3) 0.0542(4) 0.073(2) Uani 1 1 d . D 2
H5L H 0.4503 0.3579 0.0289 0.088 Uiso 1 1 calc R D 2
C6L C 0.5482(4) 0.3385(3) 0.1210(3) 0.0560(16) Uani 1 1 d . D 2
H6L H 0.5101 0.3198 0.1406 0.067 Uiso 1 1 calc R D 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'
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'
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'
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
P1 Ag1 S1 121.38(6) . . ?
P1 Ag1 P6 122.59(5) . . ?
S1 Ag1 P6 112.81(6) . . ?
P1 Ag1 Ag2 88.64(4) . . ?
S1 Ag1 Ag2 67.23(5) . . ?
P6 Ag1 Ag2 130.90(4) . . ?
P3 Ag2 P2 115.61(5) . . ?
P3 Ag2 S2 118.28(5) . . ?
P2 Ag2 S2 113.19(5) . . ?
P3 Ag2 Ag3 88.57(4) . . ?
P2 Ag2 Ag3 154.56(4) . . ?
S2 Ag2 Ag3 55.80(4) . . ?
P3 Ag2 Ag1 148.75(4) . . ?
P2 Ag2 Ag1 87.45(4) . . ?
S2 Ag2 Ag1 64.66(4) . . ?
Ag3 Ag2 Ag1 67.136(15) . . ?
P4 Ag3 P5 128.82(5) . . ?
P4 Ag3 S2 117.67(5) . . ?
P5 Ag3 S2 95.62(5) . . ?
P4 Ag3 S1 110.37(6) . . ?
P5 Ag3 S1 99.91(6) . . ?
S2 Ag3 S1 99.67(5) . . ?
P4 Ag3 Ag2 91.75(4) . . ?
P5 Ag3 Ag2 138.82(4) . . ?
S2 Ag3 Ag2 52.64(4) . . ?
S1 Ag3 Ag2 66.39(5) . . ?
C1 S1 Ag1 111.3(3) . . ?
C1 S1 Ag3 132.0(2) . . ?
Ag1 S1 Ag3 83.05(5) . . ?
C3 S2 Ag2 103.1(2) . . ?
C3 S2 Ag3 97.5(3) . . ?
Ag2 S2 Ag3 71.56(4) . . ?
O1 C1 C2 120.0(7) . . ?
O1 C1 S1 124.1(6) . . ?
C2 C1 S1 115.9(6) . . ?
O2 C3 C4' 116.0(12) . . ?
O2 C3 C4 115.4(9) . . ?
C4' C3 C4 31.1(10) . . ?
O2 C3 C4" 102.4(6) . . ?
C4' C3 C4" 36.9(10) . . ?
C4 C3 C4" 67.8(7) . . ?
O2 C3 S2 127.6(6) . . ?
C4' C3 S2 116.0(11) . . ?
C4 C3 S2 111.8(8) . . ?
C4" C3 S2 115.6(4) . . ?
C4' C4 C3 74.4(5) . . ?
C4' C4 C4" 19.0(7) . . ?
C3 C4 C4" 56.1(4) . . ?
C4 C4' C4" 145.1(9) . . ?
C4 C4' C3 74.5(5) . . ?
C4" C4' C3 71.6(5) . . ?
C4' C4" C3 71.5(5) . . ?
C4' C4" C4 16.0(6) . . ?
C3 C4" C4 56.1(4) . . ?
O4 N1 O5 121.3 . . ?
O4 N1 O3 123.2 . . ?
O5 N1 O3 111.3 . . ?
P2 C5 P1 113.77(19) . . ?
P4 C6 P3 115.3(3) . . ?
P5 C7 P6 115.7(3) . . ?
C1A P1 C1B 106.0(3) . . ?
C1A P1 C5 102.1(2) . . ?
C1B P1 C5 106.2(2) . . ?
C1A P1 Ag1 111.8(2) . . ?
C1B P1 Ag1 114.20(19) . . ?
C5 P1 Ag1 115.39(12) . . ?
C5 P2 C1C 105.5(2) . . ?
C5 P2 C1D 103.0(2) . . ?
C1C P2 C1D 101.6(3) . . ?
C5 P2 Ag2 116.44(12) . . ?
C1C P2 Ag2 113.53(19) . . ?
C1D P2 Ag2 115.2(2) . . ?
C1F P3 C1E 102.6(4) . . ?
C1F P3 C6 104.0(3) . . ?
C1E P3 C6 101.0(3) . . ?
C1F P3 C1F' 7.3(5) . . ?
C1E P3 C1F' 103.9(4) . . ?
C6 P3 C1F' 110.5(4) . . ?
C1F P3 Ag2 121.0(3) . . ?
C1E P3 Ag2 111.0(2) . . ?
C6 P3 Ag2 114.8(2) . . ?
C1F' P3 Ag2 114.3(3) . . ?
C1G P4 C6 105.4(3) . . ?
C1G P4 C1H 102.2(3) . . ?
C6 P4 C1H 101.9(3) . . ?
C1G P4 Ag3 116.6(2) . . ?
C6 P4 Ag3 113.4(2) . . ?
C1H P4 Ag3 115.6(2) . . ?
C1J P5 C7 104.8(3) . . ?
C1J P5 C1I 105.6(3) . . ?
C7 P5 C1I 100.4(3) . . ?
C1J P5 Ag3 117.6(2) . . ?
C7 P5 Ag3 114.59(19) . . ?
C1I P5 Ag3 112.0(2) . . ?
C1L P6 C1K 103.0(2) . . ?
C1L P6 C7 105.8(3) . . ?
C1K P6 C7 102.3(3) . . ?
C1L P6 Ag1 110.02(19) . . ?
C1K P6 Ag1 115.73(19) . . ?
C7 P6 Ag1 118.47(18) . . ?
C2A C1A C6A 118.7(6) . . ?
C2A C1A P1 118.0(5) . . ?
C6A C1A P1 123.3(5) . . ?
C3A C2A C1A 120.4(9) . . ?
C4A C3A C2A 120.3(9) . . ?
C5A C4A C3A 120.5(9) . . ?
C4A C5A C6A 120.8(9) . . ?
C5A C6A C1A 119.2(8) . . ?
C2B C1B C6B 118.4(6) . . ?
C2B C1B P1 117.2(5) . . ?
C6B C1B P1 124.3(5) . . ?
C3B C2B C1B 120.7(6) . . ?
C2B C3B C4B 120.1(7) . . ?
C5B C4B C3B 119.8(7) . . ?
C4B C5B C6B 120.8(8) . . ?
C5B C6B C1B 120.2(7) . . ?
C6C C1C C2C 118.7(6) . . ?
C6C C1C P2 119.6(5) . . ?
C2C C1C P2 121.8(5) . . ?
C3C C2C C1C 120.0(7) . . ?
C4C C3C C2C 120.5(7) . . ?
C3C C4C C5C 120.1(7) . . ?
C4C C5C C6C 120.1(7) . . ?
C1C C6C C5C 120.6(7) . . ?
C6D C1D C2D 118.1(6) . . ?
C6D C1D P2 123.3(5) . . ?
C2D C1D P2 118.6(5) . . ?
C1D C2D C3D 120.7(7) . . ?
C4D C3D C2D 120.1(7) . . ?
C3D C4D C5D 120.2(7) . . ?
C4D C5D C6D 121.2(8) . . ?
C1D C6D C5D 119.6(8) . . ?
C6E C1E C2E 118.2(6) . . ?
C6E C1E P3 118.3(5) . . ?
C2E C1E P3 123.4(5) . . ?
C1E C2E C3E 120.2(7) . . ?
C4E C3E C2E 120.9(7) . . ?
C3E C4E C5E 119.9(7) . . ?
C6E C5E C4E 119.6(8) . . ?
C5E C6E C1E 121.1(7) . . ?
C2F C1F C6F 120.0 . . ?
C2F C1F P3 117.4(5) . . ?
C6F C1F P3 122.6(5) . . ?
C3F C2F C1F 120.0 . . ?
C2F C3F C4F 120.0 . . ?
C5F C4F C3F 120.0 . . ?
C4F C5F C6F 120.0 . . ?
C5F C6F C1F 120.0 . . ?
C2F' C1F' C6F' 120.0 . . ?
C2F' C1F' P3 115.9(6) . . ?
C6F' C1F' P3 124.1(6) . . ?
C1F' C2F' C3F' 120.0 . . ?
C4F' C3F' C2F' 120.0 . . ?
C3F' C4F' C5F' 120.0 . . ?
C4F' C5F' C6F' 120.0 . . ?
C5F' C6F' C1F' 120.0 . . ?
C6G C1G C2G 118.4(7) . . ?
C6G C1G P4 120.0(5) . . ?
C2G C1G P4 121.6(5) . . ?
C3G C2G C1G 120.9(7) . . ?
C2G C3G C4G 120.3(8) . . ?
C3G C4G C5G 120.0(8) . . ?
C4G C5G C6G 120.2(8) . . ?
C1G C6G C5G 120.2(8) . . ?
C2H C1H C6H 120.0 . . ?
C2H C1H P4 120.0(4) . . ?
C6H C1H P4 120.0(4) . . ?
C1H C2H C3H 120.0 . . ?
C4H C3H C2H 120.0 . . ?
C3H C4H C5H 120.0 . . ?
C6H C5H C4H 120.0 . . ?
C5H C6H C1H 120.0 . . ?
C2I C1I C6I 120.0 . . ?
C2I C1I P5 122.6(4) . . ?
C6I C1I P5 117.4(4) . . ?
C1I C2I C3I 120.0 . . ?
C4I C3I C2I 120.0 . . ?
C3I C4I C5I 120.0 . . ?
C4I C5I C6I 120.0 . . ?
C5I C6I C1I 120.0 . . ?
C6J C1J C2J 118.0(6) . . ?
C6J C1J P5 117.7(5) . . ?
C2J C1J P5 124.3(5) . . ?
C3J C2J C1J 120.3(6) . . ?
C4J C3J C2J 120.9(7) . . ?
C3J C4J C5J 119.9(7) . . ?
C4J C5J C6J 119.7(7) . . ?
C1J C6J C5J 121.3(7) . . ?
C6K C1K C2K 119.0(6) . . ?
C6K C1K P6 123.3(5) . . ?
C2K C1K P6 117.7(5) . . ?
C1K C2K C3K 121.0(6) . . ?
C4K C3K C2K 119.1(7) . . ?
C5K C4K C3K 120.6(7) . . ?
C4K C5K C6K 120.4(7) . . ?
C1K C6K C5K 119.9(7) . . ?
C6L C1L C2L 118.1(6) . . ?
C6L C1L P6 119.7(5) . . ?
C2L C1L P6 122.2(5) . . ?
C3L C2L C1L 120.7(6) . . ?
C4L C3L C2L 119.9(7) . . ?
C5L C4L C3L 120.5(7) . . ?
C4L C5L C6L 120.5(7) . . ?
C1L C6L C5L 120.3(6) . . ?
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 P1 2.4503(16) . ?
Ag1 S1 2.4893(18) . ?
Ag1 P6 2.4927(15) . ?
Ag1 Ag2 3.2321(6) . ?
Ag2 P3 2.4868(15) . ?
Ag2 P2 2.4936(15) . ?
Ag2 S2 2.5928(16) . ?
Ag2 Ag3 3.0945(7) . ?
Ag3 P4 2.4658(15) . ?
Ag3 P5 2.4922(16) . ?
Ag3 S2 2.6978(17) . ?
Ag3 S1 2.7800(18) . ?
S1 C1 1.748(7) . ?
S2 C3 1.732(7) . ?
O1 C1 1.208(9) . ?
C1 C2 1.495(10) . ?
O2 C3 1.182(9) . ?
C3 C4' 1.592(8) . ?
C3 C4 1.592(7) . ?
C3 C4" 1.592(7) . ?
C4 C4' 0.85(3) . ?
C4 C4" 1.776(16) . ?
C4' C4" 1.01(3) . ?
N1 O4 1.1461 . ?
N1 O5 1.1733 . ?
N1 O3 1.2788 . ?
C5 P2 1.819(3) . ?
C5 P1 1.840(3) . ?
C6 P4 1.840(6) . ?
C6 P3 1.841(6) . ?
C7 P5 1.825(5) . ?
C7 P6 1.849(5) . ?
P1 C1A 1.821(6) . ?
P1 C1B 1.824(6) . ?
P2 C1C 1.824(6) . ?
P2 C1D 1.833(6) . ?
P3 C1F 1.789(6) . ?
P3 C1E 1.828(6) . ?
P3 C1F' 1.888(7) . ?
P4 C1G 1.823(7) . ?
P4 C1H 1.841(5) . ?
P5 C1J 1.822(6) . ?
P5 C1I 1.842(5) . ?
P6 C1L 1.828(6) . ?
P6 C1K 1.837(6) . ?
C1A C2A 1.381(9) . ?
C1A C6A 1.400(10) . ?
C2A C3A 1.379(11) . ?
C3A C4A 1.359(14) . ?
C4A C5A 1.351(14) . ?
C5A C6A 1.390(10) . ?
C1B C2B 1.385(8) . ?
C1B C6B 1.384(9) . ?
C2B C3B 1.370(9) . ?
C3B C4B 1.380(11) . ?
C4B C5B 1.349(11) . ?
C5B C6B 1.383(10) . ?
C1C C6C 1.378(8) . ?
C1C C2C 1.403(9) . ?
C2C C3C 1.372(9) . ?
C3C C4C 1.368(11) . ?
C4C C5C 1.371(11) . ?
C5C C6C 1.379(10) . ?
C1D C6D 1.377(9) . ?
C1D C2D 1.379(9) . ?
C2D C3D 1.400(10) . ?
C3D C4D 1.335(11) . ?
C4D C5D 1.348(12) . ?
C5D C6D 1.392(10) . ?
C1E C6E 1.386(9) . ?
C1E C2E 1.389(9) . ?
C2E C3E 1.390(10) . ?
C3E C4E 1.347(11) . ?
C4E C5E 1.391(12) . ?
C5E C6E 1.377(10) . ?
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 . ?
C3F' C4F' 1.3900 . ?
C4F' C5F' 1.3900 . ?
C5F' C6F' 1.3900 . ?
C1G C6G 1.365(10) . ?
C1G C2G 1.397(9) . ?
C2G C3G 1.361(10) . ?
C3G C4G 1.361(12) . ?
C4G C5G 1.363(12) . ?
C5G C6G 1.391(11) . ?
C1H C2H 1.3900 . ?
C1H C6H 1.3900 . ?
C2H C3H 1.3900 . ?
C3H C4H 1.3900 . ?
C4H C5H 1.3900 . ?
C5H C6H 1.3900 . ?
C1I C2I 1.3900 . ?
C1I C6I 1.3900 . ?
C2I C3I 1.3900 . ?
C3I C4I 1.3900 . ?
C4I C5I 1.3900 . ?
C5I C6I 1.3900 . ?
C1J C6J 1.379(9) . ?
C1J C2J 1.394(8) . ?
C2J C3J 1.378(9) . ?
C3J C4J 1.358(10) . ?
C4J C5J 1.372(11) . ?
C5J C6J 1.383(10) . ?
C1K C6K 1.373(9) . ?
C1K C2K 1.385(8) . ?
C2K C3K 1.388(9) . ?
C3K C4K 1.372(11) . ?
C4K C5K 1.360(11) . ?
C5K C6K 1.396(10) . ?
C1L C6L 1.379(8) . ?
C1L C2L 1.391(8) . ?
C2L C3L 1.378(9) . ?
C3L C4L 1.363(10) . ?
C4L C5L 1.348(11) . ?
C5L C6L 1.389(9) . ?
