#------------------------------------------------------------------------------
#$Date: 2019-11-24 13:11:58 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237980 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/91/4089101.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_4089101
loop_
_publ_author_name
'Belyaev, Andrey'
'Dau, Thuy Minh'
'Jänis, Janne'
'Grachova, Elena V.'
'Tunik, Sergey P.'
'Koshevoy, Igor O.'
_publ_section_title
;
 Low-Nuclearity Alkynyl d10Clusters Supported by Chelating Multidentate
 Phosphines
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              3763
_journal_paper_doi               10.1021/acs.organomet.6b00701
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C100 H76 Ag2 Au O2 P6, C F3 O3 S'
_chemical_formula_sum            'C101 H76 Ag2 Au F3 O5 P6 S'
_chemical_formula_weight         2057.20
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                100.5740(10)
_cell_angle_beta                 107.4450(10)
_cell_angle_gamma                100.0460(10)
_cell_formula_units_Z            1
_cell_length_a                   13.2595(2)
_cell_length_b                   13.7412(2)
_cell_length_c                   14.1665(2)
_cell_measurement_reflns_used    9631
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      33.93
_cell_measurement_theta_min      2.64
_cell_volume                     2347.05(6)
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_molecular_graphics    'Diamond v.4.03 (Brandenburg, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device
'62mm x 62mm CCD camera on three-circle goniostat'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ scans and ω scans'
_diffrn_radiation_monochromator  'flat graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            95449
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         1.555
_exptl_absorpt_coefficient_mu    2.153
_exptl_absorpt_correction_T_max  0.591
_exptl_absorpt_correction_T_min  0.481
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       block
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.323
_exptl_crystal_size_min          0.244
_refine_diff_density_max         3.310
_refine_diff_density_min         -2.164
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         11341
_refine_ls_number_restraints     95
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0662P)²+6.7756P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1175
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10437
_reflns_number_total             11341
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om6b00701_si_002.cif
_cod_data_source_block           15
_cod_database_code               4089101
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.524
_shelx_estimated_absorpt_t_max   0.622
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.6054(3) -0.0692(3) 0.4561(3) 0.0287(8) Uani 1 1 d . . .
C2 C 0.6690(3) -0.1099(3) 0.4306(3) 0.0311(8) Uani 1 1 d . . .
C3 C 0.7458(3) -0.1552(4) 0.3936(3) 0.0333(9) Uani 1 1 d . . .
C4 C 0.7668(5) -0.1345(6) 0.3087(5) 0.0634(17) Uani 1 1 d . U .
H4 H 0.7324 -0.0890 0.2751 0.076 Uiso 1 1 calc R U .
C5 C 0.8380(6) -0.1800(7) 0.2722(5) 0.0706(19) Uani 1 1 d . U .
H5 H 0.8514 -0.1655 0.2134 0.085 Uiso 1 1 calc R U .
C6 C 0.8887(4) -0.2445(5) 0.3186(4) 0.0511(13) Uani 1 1 d . . .
H6 H 0.9355 -0.2766 0.2915 0.061 Uiso 1 1 calc R U .
C7 C 0.8719(5) -0.2631(5) 0.4052(5) 0.0497(12) Uani 1 1 d . . .
H7 H 0.9095 -0.3060 0.4401 0.060 Uiso 1 1 calc R U .
C8 C 0.7997(4) -0.2193(4) 0.4420(4) 0.0385(9) Uani 1 1 d . . .
H8 H 0.7874 -0.2337 0.5012 0.046 Uiso 1 1 calc R U .
C9 C 0.1436(3) -0.0723(3) 0.1545(3) 0.0209(6) Uani 1 1 d . . .
C10 C 0.2187(3) -0.1276(3) 0.1375(3) 0.0267(7) Uani 1 1 d . . .
H10 H 0.2946 -0.0963 0.1664 0.032 Uiso 1 1 calc R U .
C11 C 0.1825(4) -0.2283(3) 0.0785(3) 0.0331(9) Uani 1 1 d . . .
H11 H 0.2334 -0.2648 0.0652 0.040 Uiso 1 1 calc R U .
C12 C 0.0715(4) -0.2750(3) 0.0393(3) 0.0345(9) Uani 1 1 d . . .
H12 H 0.0468 -0.3436 -0.0007 0.041 Uiso 1 1 calc R U .
C13 C -0.0029(4) -0.2223(3) 0.0579(3) 0.0321(8) Uani 1 1 d . . .
H13 H -0.0784 -0.2552 0.0322 0.039 Uiso 1 1 calc R U .
C14 C 0.0326(3) -0.1207(3) 0.1146(3) 0.0243(7) Uani 1 1 d . . .
H14 H -0.0191 -0.0843 0.1261 0.029 Uiso 1 1 calc R U .
C15 C 0.0741(3) 0.0959(3) 0.2414(3) 0.0217(6) Uani 1 1 d . . .
C16 C 0.0416(4) 0.0752(4) 0.3218(3) 0.0409(11) Uani 1 1 d . . .
H16 H 0.0843 0.0455 0.3699 0.049 Uiso 1 1 calc R U .
C17 C -0.0532(5) 0.0980(6) 0.3317(4) 0.0556(15) Uani 1 1 d . . .
H17 H -0.0765 0.0816 0.3854 0.067 Uiso 1 1 calc R U .
C18 C -0.1138(4) 0.1442(5) 0.2645(4) 0.0446(12) Uani 1 1 d . . .
H18 H -0.1774 0.1613 0.2732 0.054 Uiso 1 1 calc R U .
C19 C -0.0825(3) 0.1655(4) 0.1852(3) 0.0331(9) Uani 1 1 d . . .
H19 H -0.1246 0.1970 0.1386 0.040 Uiso 1 1 calc R U .
C20 C 0.0115(3) 0.1409(3) 0.1729(3) 0.0269(7) Uani 1 1 d . . .
H20 H 0.0327 0.1551 0.1175 0.032 Uiso 1 1 calc R U .
C21 C 0.2354(3) 0.1269(2) 0.1402(2) 0.0172(6) Uani 1 1 d . . .
C22 C 0.2180(3) 0.0717(3) 0.0411(3) 0.0202(6) Uani 1 1 d . . .
H22 H 0.1753 0.0032 0.0175 0.024 Uiso 1 1 calc R U .
C23 C 0.2617(3) 0.1148(3) -0.0239(3) 0.0236(7) Uani 1 1 d . . .
H23 H 0.2469 0.0765 -0.0916 0.028 Uiso 1 1 calc R U .
C24 C 0.3265(3) 0.2132(3) 0.0097(3) 0.0256(7) Uani 1 1 d . . .
H24 H 0.3591 0.2416 -0.0336 0.031 Uiso 1 1 calc R U .
C25 C 0.3437(3) 0.2700(3) 0.1068(3) 0.0220(7) Uani 1 1 d . . .
H25 H 0.3882 0.3378 0.1297 0.026 Uiso 1 1 calc R U .
C26 C 0.2969(3) 0.2297(2) 0.1722(2) 0.0177(6) Uani 1 1 d . . .
C27 C 0.2175(3) 0.3991(3) 0.2430(3) 0.0245(7) Uani 1 1 d . . .
C28 C 0.1392(5) 0.4093(5) 0.2870(4) 0.0514(13) Uani 1 1 d . U .
H28 H 0.1347 0.3764 0.3395 0.062 Uiso 1 1 calc R U .
C29 C 0.0661(6) 0.4685(6) 0.2540(6) 0.072(2) Uani 1 1 d . U .
H29 H 0.0110 0.4744 0.2833 0.087 Uiso 1 1 calc R U .
C30 C 0.0735(5) 0.5179(4) 0.1801(4) 0.0506(13) Uani 1 1 d . . .
H30 H 0.0253 0.5599 0.1599 0.061 Uiso 1 1 calc R U .
C31 C 0.1496(4) 0.5071(3) 0.1353(4) 0.0397(10) Uani 1 1 d . . .
H31 H 0.1532 0.5402 0.0827 0.048 Uiso 1 1 calc R U .
C32 C 0.2225(4) 0.4479(3) 0.1663(3) 0.0333(9) Uani 1 1 d . . .
H32 H 0.2757 0.4409 0.1349 0.040 Uiso 1 1 calc R U .
C33 C 0.4453(3) 0.3975(3) 0.3412(3) 0.0201(6) Uani 1 1 d . . .
C34 C 0.4621(3) 0.5030(3) 0.3540(3) 0.0274(8) Uani 1 1 d . . .
H34 H 0.4013 0.5314 0.3317 0.033 Uiso 1 1 calc R U .
C35 C 0.5663(3) 0.5673(3) 0.3990(3) 0.0330(9) Uani 1 1 d . . .
H35 H 0.5763 0.6388 0.4064 0.040 Uiso 1 1 calc R U .
C36 C 0.6546(3) 0.5274(3) 0.4326(3) 0.0302(8) Uani 1 1 d . . .
H36 H 0.7258 0.5712 0.4628 0.036 Uiso 1 1 calc R U .
C37 C 0.6396(3) 0.4226(3) 0.4224(3) 0.0267(7) Uani 1 1 d . . .
H37 H 0.7010 0.3958 0.4470 0.032 Uiso 1 1 calc R U .
C38 C 0.5359(3) 0.3563(3) 0.3768(2) 0.0195(6) Uani 1 1 d . . .
C39 C 0.5598(3) 0.1724(3) 0.2585(3) 0.0225(7) Uani 1 1 d . . .
C40 C 0.5961(3) 0.2345(3) 0.2023(3) 0.0287(8) Uani 1 1 d . . .
H40 H 0.6035 0.3060 0.2218 0.034 Uiso 1 1 calc R U .
C41 C 0.6217(4) 0.1929(4) 0.1174(3) 0.0351(9) Uani 1 1 d . . .
H41 H 0.6453 0.2357 0.0786 0.042 Uiso 1 1 calc R U .
C42 C 0.6127(4) 0.0889(4) 0.0901(3) 0.0361(9) Uani 1 1 d . . .
H42 H 0.6313 0.0605 0.0331 0.043 Uiso 1 1 calc R U .
C43 C 0.5768(4) 0.0263(3) 0.1453(3) 0.0353(9) Uani 1 1 d . . .
H43 H 0.5709 -0.0450 0.1261 0.042 Uiso 1 1 calc R U .
C44 C 0.5492(3) 0.0666(3) 0.2286(3) 0.0287(8) Uani 1 1 d . . .
H44 H 0.5232 0.0228 0.2654 0.034 Uiso 1 1 calc R U .
C45 C 0.6432(3) 0.2217(3) 0.4775(3) 0.0207(6) Uani 1 1 d . . .
C46 C 0.7337(3) 0.1891(3) 0.4672(3) 0.0289(8) Uani 1 1 d . . .
H46 H 0.7381 0.1674 0.4012 0.035 Uiso 1 1 calc R U .
C47 C 0.8180(3) 0.1882(4) 0.5536(3) 0.0353(9) Uani 1 1 d . . .
H47 H 0.8796 0.1654 0.5462 0.042 Uiso 1 1 calc R U .
C48 C 0.8130(3) 0.2200(4) 0.6497(3) 0.0338(9) Uani 1 1 d . . .
H48 H 0.8710 0.2196 0.7084 0.041 Uiso 1 1 calc R U .
C49 C 0.7230(3) 0.2526(3) 0.6606(3) 0.0319(8) Uani 1 1 d . . .
H49 H 0.7197 0.2751 0.7269 0.038 Uiso 1 1 calc R U .
C50 C 0.6379(3) 0.2524(3) 0.5752(3) 0.0251(7) Uani 1 1 d . . .
H50 H 0.5756 0.2732 0.5830 0.030 Uiso 1 1 calc R U .
C51 C 0.4758(6) 0.6690(5) 0.1397(5) 0.0749(7) Uani 0.5 1 d D U P
F1 F 0.4799(7) 0.7693(5) 0.1353(7) 0.0749(7) Uani 0.5 1 d D U P
F2 F 0.4308(7) 0.6645(6) 0.2144(6) 0.0749(7) Uani 0.5 1 d D U P
F3 F 0.5799(6) 0.6599(6) 0.1821(7) 0.0749(7) Uani 0.5 1 d D U P
P1 P 0.19587(7) 0.05988(6) 0.22954(6) 0.01741(16) Uani 1 1 d . . .
P2 P 0.30682(7) 0.31861(6) 0.28818(6) 0.01801(16) Uani 1 1 d . . .
P3 P 0.52436(7) 0.21930(7) 0.36974(7) 0.01854(16) Uani 1 1 d . . .
S1 S 0.4000(3) 0.5703(3) 0.0183(4) 0.0749(7) Uani 0.5 1 d D U P
Ag1 Ag 0.35733(2) 0.11226(2) 0.38567(2) 0.02174(7) Uani 1 1 d . . .
Au1 Au 0.5000 0.0000 0.5000 0.02547(7) Uani 1 2 d S . P
O1 O 0.2734(2) 0.26944(19) 0.36344(19) 0.0220(5) Uani 1 1 d . . .
O2 O 0.4633(8) 0.5990(7) -0.0441(7) 0.0749(7) Uani 0.5 1 d D U P
O3 O 0.3017(6) 0.5950(7) -0.0034(7) 0.0749(7) Uani 0.5 1 d D U P
O4 O 0.4128(8) 0.4787(5) 0.0521(8) 0.0749(7) Uani 0.5 1 d D U P
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'
F F 0.0171 0.0103 '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'
Au Au -2.0133 8.8022 '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'
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
C2 C1 Au1 179.4(4) . .
C2 C1 Ag1 95.0(3) . 2_656
Au1 C1 Ag1 84.66(15) . 2_656
C1 C2 C3 175.6(4) . .
C8 C3 C4 118.1(5) . .
C8 C3 C2 121.5(4) . .
C4 C3 C2 120.4(4) . .
C3 C4 C5 120.1(5) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
C6 C5 C4 121.4(5) . .
C6 C5 H5 119.3 . .
C4 C5 H5 119.3 . .
C5 C6 C7 119.2(5) . .
C5 C6 H6 120.4 . .
C7 C6 H6 120.4 . .
C6 C7 C8 120.1(5) . .
C6 C7 H7 119.9 . .
C8 C7 H7 119.9 . .
C3 C8 C7 120.9(4) . .
C3 C8 H8 119.5 . .
C7 C8 H8 119.5 . .
C14 C9 C10 119.0(3) . .
C14 C9 P1 122.8(3) . .
C10 C9 P1 118.2(3) . .
C11 C10 C9 120.3(4) . .
C11 C10 H10 119.8 . .
C9 C10 H10 119.8 . .
C12 C11 C10 119.7(4) . .
C12 C11 H11 120.2 . .
C10 C11 H11 120.2 . .
C13 C12 C11 120.5(4) . .
C13 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
C12 C13 C14 120.1(4) . .
C12 C13 H13 119.9 . .
C14 C13 H13 119.9 . .
C13 C14 C9 120.3(4) . .
C13 C14 H14 119.8 . .
C9 C14 H14 119.8 . .
C20 C15 C16 119.1(4) . .
C20 C15 P1 123.0(3) . .
C16 C15 P1 117.9(3) . .
C17 C16 C15 120.0(4) . .
C17 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
C18 C17 C16 120.5(5) . .
C18 C17 H17 119.7 . .
C16 C17 H17 119.7 . .
C19 C18 C17 120.1(4) . .
C19 C18 H18 119.9 . .
C17 C18 H18 119.9 . .
C18 C19 C20 119.9(4) . .
C18 C19 H19 120.0 . .
C20 C19 H19 120.0 . .
C15 C20 C19 120.3(4) . .
C15 C20 H20 119.8 . .
C19 C20 H20 119.8 . .
C22 C21 C26 118.0(3) . .
C22 C21 P1 119.3(3) . .
C26 C21 P1 122.1(2) . .
C23 C22 C21 121.4(3) . .
C23 C22 H22 119.3 . .
C21 C22 H22 119.3 . .
C24 C23 C22 120.3(3) . .
C24 C23 H23 119.9 . .
C22 C23 H23 119.9 . .
C23 C24 C25 119.5(3) . .
C23 C24 H24 120.3 . .
C25 C24 H24 120.3 . .
C24 C25 C26 121.3(3) . .
C24 C25 H25 119.4 . .
C26 C25 H25 119.4 . .
C25 C26 C21 119.4(3) . .
C25 C26 P2 116.6(2) . .
C21 C26 P2 123.7(3) . .
C28 C27 C32 119.1(4) . .
C28 C27 P2 116.8(3) . .
C32 C27 P2 124.0(3) . .
C27 C28 C29 119.7(5) . .
C27 C28 H28 120.2 . .
C29 C28 H28 120.2 . .
C30 C29 C28 120.5(5) . .
C30 C29 H29 119.7 . .
C28 C29 H29 119.7 . .
C31 C30 C29 120.1(5) . .
C31 C30 H30 119.9 . .
C29 C30 H30 119.9 . .
C30 C31 C32 120.3(5) . .
C30 C31 H31 119.9 . .
C32 C31 H31 119.9 . .
C27 C32 C31 120.2(4) . .
C27 C32 H32 119.9 . .
C31 C32 H32 119.9 . .
C34 C33 C38 119.1(3) . .
C34 C33 P2 118.9(3) . .
C38 C33 P2 121.9(3) . .
C35 C34 C33 121.1(3) . .
C35 C34 H34 119.5 . .
C33 C34 H34 119.5 . .
C36 C35 C34 120.0(4) . .
C36 C35 H35 120.0 . .
C34 C35 H35 120.0 . .
C35 C36 C37 119.9(4) . .
C35 C36 H36 120.1 . .
C37 C36 H36 120.1 . .
C36 C37 C38 121.3(3) . .
C36 C37 H37 119.4 . .
C38 C37 H37 119.4 . .
C37 C38 C33 118.7(3) . .
C37 C38 P3 117.9(3) . .
C33 C38 P3 123.4(3) . .
C40 C39 C44 118.9(3) . .
C40 C39 P3 123.9(3) . .
C44 C39 P3 117.1(3) . .
C39 C40 C41 120.7(4) . .
C39 C40 H40 119.6 . .
C41 C40 H40 119.6 . .
C42 C41 C40 119.6(4) . .
C42 C41 H41 120.2 . .
C40 C41 H41 120.2 . .
C43 C42 C41 120.3(4) . .
C43 C42 H42 119.8 . .
C41 C42 H42 119.8 . .
C42 C43 C44 120.6(4) . .
C42 C43 H43 119.7 . .
C44 C43 H43 119.7 . .
C43 C44 C39 119.8(4) . .
C43 C44 H44 120.1 . .
C39 C44 H44 120.1 . .
C46 C45 C50 119.1(3) . .
C46 C45 P3 123.9(3) . .
C50 C45 P3 116.9(3) . .
C45 C46 C47 120.0(4) . .
C45 C46 H46 120.0 . .
C47 C46 H46 120.0 . .
C48 C47 C46 120.5(4) . .
C48 C47 H47 119.7 . .
C46 C47 H47 119.7 . .
C47 C48 C49 119.8(4) . .
C47 C48 H48 120.1 . .
C49 C48 H48 120.1 . .
C50 C49 C48 120.2(4) . .
C50 C49 H49 119.9 . .
C48 C49 H49 119.9 . .
C49 C50 C45 120.4(4) . .
C49 C50 H50 119.8 . .
C45 C50 H50 119.8 . .
F2 C51 F3 104.8(7) . .
F2 C51 F1 100.3(6) . .
F3 C51 F1 108.5(7) . .
F2 C51 S1 114.1(6) . .
F3 C51 S1 111.8(6) . .
F1 C51 S1 116.2(6) . .
C15 P1 C9 102.88(16) . .
C15 P1 C21 106.40(16) . .
C9 P1 C21 102.97(15) . .
C15 P1 Ag1 116.26(12) . .
C9 P1 Ag1 121.78(11) . .
C21 P1 Ag1 104.95(11) . .
O1 P2 C26 114.39(15) . .
O1 P2 C33 112.82(15) . .
C26 P2 C33 106.85(15) . .
O1 P2 C27 110.77(17) . .
C26 P2 C27 103.85(16) . .
C33 P2 C27 107.55(17) . .
C39 P3 C45 103.83(16) . .
C39 P3 C38 104.22(16) . .
C45 P3 C38 102.15(15) . .
C39 P3 Ag1 116.56(12) . .
C45 P3 Ag1 108.38(12) . .
C38 P3 Ag1 119.72(11) . .
O3 S1 O4 120.1(6) . .
O3 S1 O2 115.1(6) . .
O4 S1 O2 116.0(5) . .
O3 S1 C51 99.0(5) . .
O4 S1 C51 100.5(5) . .
O2 S1 C51 100.4(5) . .
C1 Ag1 P1 132.78(10) 2_656 .
C1 Ag1 P3 112.32(10) 2_656 .
P1 Ag1 P3 114.55(3) . .
C1 Ag1 Au1 42.60(11) 2_656 .
P1 Ag1 Au1 133.48(2) . .
P3 Ag1 Au1 88.33(2) . .
C1 Au1 C1 180.0 2_656 .
C1 Au1 Ag1 52.74(10) 2_656 .
C1 Au1 Ag1 127.26(10) . .
C1 Au1 Ag1 127.26(10) 2_656 2_656
C1 Au1 Ag1 52.74(10) . 2_656
Ag1 Au1 Ag1 180.0 . 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.194(6) .
C1 Au1 2.003(4) .
C1 Ag1 2.355(4) 2_656
C2 C3 1.456(6) .
C3 C8 1.380(6) .
C3 C4 1.381(7) .
C4 C5 1.390(9) .
C4 H4 0.9500 .
C5 C6 1.351(9) .
C5 H5 0.9500 .
C6 C7 1.371(8) .
C6 H6 0.9500 .
C7 C8 1.391(7) .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 C14 1.397(5) .
C9 C10 1.403(5) .
C9 P1 1.822(4) .
C10 C11 1.396(6) .
C10 H10 0.9500 .
C11 C12 1.391(7) .
C11 H11 0.9500 .
C12 C13 1.380(7) .
C12 H12 0.9500 .
C13 C14 1.396(5) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C20 1.390(5) .
C15 C16 1.390(5) .
C15 P1 1.814(4) .
C16 C17 1.388(7) .
C16 H16 0.9500 .
C17 C18 1.376(8) .
C17 H17 0.9500 .
C18 C19 1.371(7) .
C18 H18 0.9500 .
C19 C20 1.397(5) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C22 1.398(5) .
C21 C26 1.416(4) .
C21 P1 1.839(3) .
C22 C23 1.391(5) .
C22 H22 0.9500 .
C23 C24 1.380(5) .
C23 H23 0.9500 .
C24 C25 1.382(5) .
C24 H24 0.9500 .
C25 C26 1.402(5) .
C25 H25 0.9500 .
C26 P2 1.813(3) .
C27 C28 1.376(6) .
C27 C32 1.389(6) .
C27 P2 1.816(4) .
C28 C29 1.401(7) .
C28 H28 0.9500 .
C29 C30 1.366(9) .
C29 H29 0.9500 .
C30 C31 1.358(8) .
C30 H30 0.9500 .
C31 C32 1.392(6) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C34 1.398(5) .
C33 C38 1.413(5) .
C33 P2 1.814(3) .
C34 C35 1.391(5) .
C34 H34 0.9500 .
C35 C36 1.373(6) .
C35 H35 0.9500 .
C36 C37 1.393(5) .
C36 H36 0.9500 .
C37 C38 1.398(5) .
C37 H37 0.9500 .
C38 P3 1.843(4) .
C39 C40 1.389(6) .
C39 C44 1.408(5) .
C39 P3 1.815(4) .
C40 C41 1.397(6) .
C40 H40 0.9500 .
C41 C42 1.383(7) .
C41 H41 0.9500 .
C42 C43 1.380(7) .
C42 H42 0.9500 .
C43 C44 1.386(6) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C45 C46 1.390(5) .
C45 C50 1.396(5) .
C45 P3 1.826(3) .
C46 C47 1.393(6) .
C46 H46 0.9500 .
C47 C48 1.377(6) .
C47 H47 0.9500 .
C48 C49 1.385(6) .
C48 H48 0.9500 .
C49 C50 1.385(5) .
C49 H49 0.9500 .
C50 H50 0.9500 .
C51 F2 1.366(8) .
C51 F3 1.368(8) .
C51 F1 1.383(8) .
C51 S1 1.854(7) .
P1 Ag1 2.4561(8) .
P2 O1 1.494(3) .
P3 Ag1 2.5307(9) .
S1 O3 1.365(7) .
S1 O4 1.445(7) .
S1 O2 1.449(7) .
Ag1 C1 2.355(4) 2_656
Ag1 Au1 2.9461(2) .
Au1 C1 2.003(4) 2_656
Au1 Ag1 2.9461(2) 2_656
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C8 C3 C4 C5 1.9(10)
C2 C3 C4 C5 -178.4(6)
C3 C4 C5 C6 -0.4(12)
C4 C5 C6 C7 -1.9(11)
C5 C6 C7 C8 2.7(10)
C4 C3 C8 C7 -1.0(8)
C2 C3 C8 C7 179.2(5)
C6 C7 C8 C3 -1.3(9)
C14 C9 C10 C11 2.3(6)
P1 C9 C10 C11 -178.5(3)
C9 C10 C11 C12 -2.2(6)
C10 C11 C12 C13 0.3(6)
C11 C12 C13 C14 1.4(6)
C12 C13 C14 C9 -1.3(6)
C10 C9 C14 C13 -0.5(5)
P1 C9 C14 C13 -179.8(3)
C20 C15 C16 C17 1.1(7)
P1 C15 C16 C17 -177.7(5)
C15 C16 C17 C18 -2.2(9)
C16 C17 C18 C19 1.8(9)
C17 C18 C19 C20 -0.4(8)
C16 C15 C20 C19 0.3(6)
P1 C15 C20 C19 179.0(3)
C18 C19 C20 C15 -0.7(7)
C26 C21 C22 C23 1.7(5)
P1 C21 C22 C23 -169.6(3)
C21 C22 C23 C24 1.9(5)
C22 C23 C24 C25 -2.8(6)
C23 C24 C25 C26 0.2(6)
C24 C25 C26 C21 3.4(5)
C24 C25 C26 P2 -169.9(3)
C22 C21 C26 C25 -4.2(5)
P1 C21 C26 C25 166.8(3)
C22 C21 C26 P2 168.6(3)
P1 C21 C26 P2 -20.4(4)
C32 C27 C28 C29 0.0(9)
P2 C27 C28 C29 -178.6(5)
C27 C28 C29 C30 -1.4(11)
C28 C29 C30 C31 2.2(11)
C29 C30 C31 C32 -1.7(9)
C28 C27 C32 C31 0.6(7)
P2 C27 C32 C31 179.1(3)
C30 C31 C32 C27 0.2(7)
C38 C33 C34 C35 1.5(6)
P2 C33 C34 C35 176.8(3)
C33 C34 C35 C36 -0.7(7)
C34 C35 C36 C37 -0.6(7)
C35 C36 C37 C38 1.1(6)
C36 C37 C38 C33 -0.3(6)
C36 C37 C38 P3 -178.6(3)
C34 C33 C38 C37 -1.0(5)
P2 C33 C38 C37 -176.1(3)
C34 C33 C38 P3 177.2(3)
P2 C33 C38 P3 2.1(4)
C44 C39 C40 C41 -0.1(6)
P3 C39 C40 C41 -179.9(3)
C39 C40 C41 C42 -1.1(6)
C40 C41 C42 C43 1.1(7)
C41 C42 C43 C44 0.1(7)
C42 C43 C44 C39 -1.2(6)
C40 C39 C44 C43 1.2(6)
P3 C39 C44 C43 -178.9(3)
C50 C45 C46 C47 -0.5(6)
P3 C45 C46 C47 -176.3(3)
C45 C46 C47 C48 -0.4(7)
C46 C47 C48 C49 0.4(7)
C47 C48 C49 C50 0.6(7)
C48 C49 C50 C45 -1.5(6)
C46 C45 C50 C49 1.5(6)
P3 C45 C50 C49 177.6(3)
C20 C15 P1 C9 -91.9(3)
C16 C15 P1 C9 86.8(4)
C20 C15 P1 C21 16.0(4)
C16 C15 P1 C21 -165.3(3)
C20 C15 P1 Ag1 132.4(3)
C16 C15 P1 Ag1 -48.9(4)
C14 C9 P1 C15 4.3(3)
C10 C9 P1 C15 -175.0(3)
C14 C9 P1 C21 -106.2(3)
C10 C9 P1 C21 74.5(3)
C14 C9 P1 Ag1 136.8(3)
C10 C9 P1 Ag1 -42.5(3)
C22 C21 P1 C15 -106.4(3)
C26 C21 P1 C15 82.7(3)
C22 C21 P1 C9 1.4(3)
C26 C21 P1 C9 -169.5(3)
C22 C21 P1 Ag1 129.8(2)
C26 C21 P1 Ag1 -41.1(3)
C25 C26 P2 O1 -169.8(3)
C21 C26 P2 O1 17.2(3)
C25 C26 P2 C33 -44.2(3)
C21 C26 P2 C33 142.8(3)
C25 C26 P2 C27 69.3(3)
C21 C26 P2 C27 -103.7(3)
C34 C33 P2 O1 -113.2(3)
C38 C33 P2 O1 62.0(3)
C34 C33 P2 C26 120.3(3)
C38 C33 P2 C26 -64.6(3)
C34 C33 P2 C27 9.3(3)
C38 C33 P2 C27 -175.6(3)
C28 C27 P2 O1 4.1(4)
C32 C27 P2 O1 -174.4(3)
C28 C27 P2 C26 127.4(4)
C32 C27 P2 C26 -51.1(4)
C28 C27 P2 C33 -119.6(4)
C32 C27 P2 C33 61.9(4)
C40 C39 P3 C45 -101.5(3)
C44 C39 P3 C45 78.6(3)
C40 C39 P3 C38 5.1(4)
C44 C39 P3 C38 -174.8(3)
C40 C39 P3 Ag1 139.4(3)
C44 C39 P3 Ag1 -40.5(3)
C46 C45 P3 C39 -2.3(4)
C50 C45 P3 C39 -178.2(3)
C46 C45 P3 C38 -110.4(3)
C50 C45 P3 C38 73.6(3)
C46 C45 P3 Ag1 122.3(3)
C50 C45 P3 Ag1 -53.6(3)
C37 C38 P3 C39 -81.8(3)
C33 C38 P3 C39 100.0(3)
C37 C38 P3 C45 26.1(3)
C33 C38 P3 C45 -152.1(3)
C37 C38 P3 Ag1 145.7(3)
C33 C38 P3 Ag1 -32.5(3)
F2 C51 S1 O3 59.2(7)
F3 C51 S1 O3 177.9(6)
F1 C51 S1 O3 -56.8(7)
F2 C51 S1 O4 -63.8(7)
F3 C51 S1 O4 54.8(7)
F1 C51 S1 O4 -179.8(7)
F2 C51 S1 O2 177.0(7)
F3 C51 S1 O2 -64.3(7)
F1 C51 S1 O2 61.0(7)
