#------------------------------------------------------------------------------
#$Date: 2025-08-20 16:59:05 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301833 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/28/4112828.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_4112828
loop_
_publ_author_name
'Quan-Ming Wang'
'Young-A. Lee'
'Olga Crespo'
'Joseph Deaton'
'Ching Tang'
'Henry J. Gysling'
'M. Concepción Gimeno'
'Carmen Larraz'
'M. Dolores Villacampa'
'Antonio Laguna'
'Richard Eisenberg'
_publ_section_title
;
 Intensely Luminescent Gold(I)-Silver(I) Cluster Complexes with Tunable
 Structural Features
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9488
_journal_page_last               9489
_journal_paper_doi               10.1021/ja048091d
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C56 H51 Ag Au3 B2 F8 N4 P3 S'
_chemical_formula_weight         1777.37
_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                104.8790(10)
_cell_angle_beta                 97.9110(10)
_cell_angle_gamma                115.2880(10)
_cell_formula_units_Z            2
_cell_length_a                   14.0698(8)
_cell_length_b                   14.7704(8)
_cell_length_c                   16.5322(9)
_cell_measurement_temperature    193(2)
_cell_volume                     2879.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.903
_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  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17824
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    8.140
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.050
_exptl_crystal_description       plate
_exptl_crystal_F_000             1684
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.285
_refine_diff_density_min         -2.602
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         12885
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0287
_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)+(0.0457P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0714
_reflns_number_gt                11390
_reflns_number_total             12885
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja048091dsi20040402_104930_4.cif
_cod_data_source_block           4
_cod_database_code               4112828
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
Au1 Au 0.100165(13) 0.053644(13) 0.156434(11) 0.02653(5) Uani 1 1 d .
Au2 Au -0.061290(13) 0.108550(12) 0.051430(10) 0.02588(5) Uani 1 1 d .
Au3 Au -0.109051(13) 0.028087(12) 0.213663(10) 0.02499(5) Uani 1 1 d .
Ag1 Ag 0.06896(3) 0.23563(2) 0.23447(2) 0.02662(7) Uani 1 1 d .
S1 S -0.08606(9) -0.04533(8) 0.08089(7) 0.0253(2) Uani 1 1 d .
P1 P 0.27893(9) 0.16078(9) 0.23445(7) 0.0267(2) Uani 1 1 d .
P2 P -0.03185(9) 0.26585(9) 0.03565(7) 0.0262(2) Uani 1 1 d .
P3 P -0.12313(9) 0.11103(9) 0.34345(7) 0.0249(2) Uani 1 1 d .
N1 N 0.2244(3) 0.2811(3) 0.3488(2) 0.0272(7) Uani 1 1 d .
N2 N 0.1472(3) 0.3686(3) 0.1732(2) 0.0288(8) Uani 1 1 d .
N3 N -0.0270(3) 0.2986(3) 0.3228(2) 0.0297(8) Uani 1 1 d .
C1 C 0.2961(3) 0.2434(3) 0.3452(3) 0.0277(9) Uani 1 1 d .
C2 C 0.2389(4) 0.3507(4) 0.4256(3) 0.0310(9) Uani 1 1 d .
H2A H 0.1890 0.3781 0.4298 0.037 Uiso 1 1 calc R
C3 C 0.3229(4) 0.3847(4) 0.4991(3) 0.0339(10) Uani 1 1 d .
H3A H 0.3309 0.4357 0.5518 0.041 Uiso 1 1 calc R
C4 C 0.3954(4) 0.3446(3) 0.4962(3) 0.0305(9) Uani 1 1 d .
C5 C 0.3795(4) 0.2714(3) 0.4168(3) 0.0300(9) Uani 1 1 d .
H5A H 0.4263 0.2405 0.4117 0.036 Uiso 1 1 calc R
C6 C 0.4875(4) 0.3796(4) 0.5755(3) 0.0435(12) Uani 1 1 d .
H6A H 0.5304 0.3434 0.5606 0.065 Uiso 1 1 calc R
H6B H 0.4569 0.3609 0.6223 0.065 Uiso 1 1 calc R
H6C H 0.5349 0.4572 0.5951 0.065 Uiso 1 1 calc R
C7 C 0.3592(4) 0.0942(4) 0.2467(3) 0.0317(10) Uani 1 1 d .
C8 C 0.3214(5) 0.0115(4) 0.2802(4) 0.0453(12) Uani 1 1 d .
H8A H 0.2553 -0.0085 0.2967 0.054 Uiso 1 1 calc R
C9 C 0.3817(5) -0.0413(5) 0.2892(4) 0.0517(14) Uani 1 1 d .
H9A H 0.3570 -0.0971 0.3125 0.062 Uiso 1 1 calc R
C10 C 0.4760(5) -0.0132(5) 0.2648(4) 0.0608(17) Uani 1 1 d .
H10A H 0.5169 -0.0494 0.2715 0.073 Uiso 1 1 calc R
C11 C 0.5124(6) 0.0668(6) 0.2306(5) 0.072(2) Uani 1 1 d .
H11A H 0.5780 0.0855 0.2135 0.086 Uiso 1 1 calc R
C12 C 0.4538(5) 0.1204(5) 0.2210(4) 0.0568(16) Uani 1 1 d .
H12A H 0.4788 0.1752 0.1968 0.068 Uiso 1 1 calc R
C13 C 0.3509(4) 0.2609(4) 0.1892(3) 0.0292(9) Uani 1 1 d .
C14 C 0.4516(4) 0.3517(4) 0.2385(3) 0.0358(10) Uani 1 1 d .
H14A H 0.4820 0.3635 0.2976 0.043 Uiso 1 1 calc R
C15 C 0.5060(4) 0.4239(4) 0.2002(4) 0.0444(12) Uani 1 1 d .
H15A H 0.5746 0.4852 0.2329 0.053 Uiso 1 1 calc R
C16 C 0.4616(5) 0.4079(5) 0.1150(4) 0.0520(14) Uani 1 1 d .
H16A H 0.5003 0.4572 0.0888 0.062 Uiso 1 1 calc R
C17 C 0.3607(5) 0.3200(5) 0.0673(4) 0.0527(14) Uani 1 1 d .
H17A H 0.3292 0.3099 0.0089 0.063 Uiso 1 1 calc R
C18 C 0.3061(4) 0.2471(4) 0.1047(3) 0.0417(12) Uani 1 1 d .
H18A H 0.2369 0.1868 0.0718 0.050 Uiso 1 1 calc R
C19 C 0.1098(3) 0.3694(3) 0.0936(3) 0.0271(9) Uani 1 1 d .
C20 C 0.2487(4) 0.4475(4) 0.2210(3) 0.0343(10) Uani 1 1 d .
H20A H 0.2758 0.4503 0.2780 0.041 Uiso 1 1 calc R
C21 C 0.3147(4) 0.5238(4) 0.1919(3) 0.0366(11) Uani 1 1 d .
H21A H 0.3854 0.5777 0.2287 0.044 Uiso 1 1 calc R
C22 C 0.2791(4) 0.5233(4) 0.1092(3) 0.0346(10) Uani 1 1 d .
C23 C 0.1730(4) 0.4444(4) 0.0604(3) 0.0317(10) Uani 1 1 d .
H23A H 0.1438 0.4418 0.0041 0.038 Uiso 1 1 calc R
C24 C 0.3505(4) 0.6044(5) 0.0746(4) 0.0530(15) Uani 1 1 d .
H24A H 0.4218 0.6526 0.1182 0.080 Uiso 1 1 calc R
H24B H 0.3153 0.6459 0.0620 0.080 Uiso 1 1 calc R
H24C H 0.3609 0.5676 0.0209 0.080 Uiso 1 1 calc R
C25 C -0.0547(4) 0.2657(3) -0.0747(3) 0.0292(9) Uani 1 1 d .
C26 C 0.0017(4) 0.2335(4) -0.1287(3) 0.0359(10) Uani 1 1 d .
H26A H 0.0533 0.2142 -0.1064 0.043 Uiso 1 1 calc R
C27 C -0.0168(4) 0.2293(4) -0.2148(3) 0.0436(12) Uani 1 1 d .
H27A H 0.0212 0.2067 -0.2515 0.052 Uiso 1 1 calc R
C28 C -0.0914(5) 0.2587(5) -0.2462(4) 0.0506(14) Uani 1 1 d .
H28A H -0.1045 0.2559 -0.3049 0.061 Uiso 1 1 calc R
C29 C -0.1458(5) 0.2911(5) -0.1949(4) 0.0494(14) Uani 1 1 d .
H29A H -0.1959 0.3115 -0.2180 0.059 Uiso 1 1 calc R
C30 C -0.1302(4) 0.2952(4) -0.1087(3) 0.0393(11) Uani 1 1 d .
H30A H -0.1696 0.3176 -0.0735 0.047 Uiso 1 1 calc R
C31 C -0.1138(4) 0.3182(4) 0.0853(3) 0.0300(9) Uani 1 1 d .
C32 C -0.0806(4) 0.4274(4) 0.1125(3) 0.0400(11) Uani 1 1 d .
H32A H -0.0114 0.4763 0.1094 0.048 Uiso 1 1 calc R
C33 C -0.1483(5) 0.4644(4) 0.1438(4) 0.0456(13) Uani 1 1 d .
H33A H -0.1256 0.5388 0.1624 0.055 Uiso 1 1 calc R
C34 C -0.2487(5) 0.3936(5) 0.1482(4) 0.0525(14) Uani 1 1 d .
H34A H -0.2954 0.4190 0.1696 0.063 Uiso 1 1 calc R
C35 C -0.2813(5) 0.2857(5) 0.1214(4) 0.0588(16) Uani 1 1 d .
H35A H -0.3508 0.2370 0.1239 0.071 Uiso 1 1 calc R
C36 C -0.2140(4) 0.2476(4) 0.0908(4) 0.0438(12) Uani 1 1 d .
H36A H -0.2364 0.1734 0.0737 0.053 Uiso 1 1 calc R
C37 C -0.1163(3) 0.2381(3) 0.3440(3) 0.0251(8) Uani 1 1 d .
C38 C -0.0090(4) 0.3963(4) 0.3267(3) 0.0361(10) Uani 1 1 d .
H38A H 0.0548 0.4408 0.3139 0.043 Uiso 1 1 calc R
C39 C -0.0785(4) 0.4354(4) 0.3483(3) 0.0379(11) Uani 1 1 d .
H39A H -0.0613 0.5061 0.3517 0.046 Uiso 1 1 calc R
C40 C -0.1728(4) 0.3717(4) 0.3649(3) 0.0391(11) Uani 1 1 d .
C41 C -0.1912(4) 0.2709(4) 0.3643(3) 0.0337(10) Uani 1 1 d .
H41A H -0.2541 0.2256 0.3777 0.040 Uiso 1 1 calc R
C42 C -0.2550(6) 0.4093(5) 0.3828(5) 0.0630(18) Uani 1 1 d .
H42A H -0.2282 0.4818 0.3813 0.095 Uiso 1 1 calc R
H42B H -0.2645 0.4096 0.4404 0.095 Uiso 1 1 calc R
H42C H -0.3254 0.3608 0.3382 0.095 Uiso 1 1 calc R
C43 C -0.2431(4) 0.0324(3) 0.3737(3) 0.0288(9) Uani 1 1 d .
C44 C -0.3050(4) -0.0761(4) 0.3249(3) 0.0345(10) Uani 1 1 d .
H44A H -0.2885 -0.1060 0.2742 0.041 Uiso 1 1 calc R
C45 C -0.3916(4) -0.1410(4) 0.3509(4) 0.0423(12) Uani 1 1 d .
H45A H -0.4334 -0.2156 0.3185 0.051 Uiso 1 1 calc R
C46 C -0.4169(4) -0.0969(5) 0.4241(4) 0.0490(14) Uani 1 1 d .
H46A H -0.4770 -0.1411 0.4408 0.059 Uiso 1 1 calc R
C47 C -0.3557(5) 0.0104(5) 0.4725(4) 0.0487(13) Uani 1 1 d .
H47A H -0.3731 0.0400 0.5228 0.058 Uiso 1 1 calc R
C48 C -0.2684(4) 0.0758(4) 0.4481(3) 0.0364(11) Uani 1 1 d .
H48A H -0.2258 0.1499 0.4818 0.044 Uiso 1 1 calc R
C49 C -0.0084(4) 0.1502(4) 0.4348(3) 0.0295(9) Uani 1 1 d .
C50 C 0.0169(4) 0.2299(4) 0.5139(3) 0.0354(10) Uani 1 1 d .
H50A H -0.0226 0.2687 0.5192 0.042 Uiso 1 1 calc R
C51 C 0.0984(4) 0.2524(4) 0.5839(3) 0.0429(12) Uani 1 1 d .
H51A H 0.1160 0.3076 0.6373 0.051 Uiso 1 1 calc R
C52 C 0.1550(4) 0.1956(5) 0.5776(4) 0.0472(13) Uani 1 1 d .
H52A H 0.2104 0.2109 0.6269 0.057 Uiso 1 1 calc R
C53 C 0.1316(5) 0.1155(5) 0.4991(4) 0.0476(13) Uani 1 1 d .
H53A H 0.1710 0.0768 0.4944 0.057 Uiso 1 1 calc R
C54 C 0.0494(4) 0.0934(4) 0.4278(3) 0.0365(11) Uani 1 1 d .
H54A H 0.0326 0.0393 0.3740 0.044 Uiso 1 1 calc R
B1 B -0.2724(5) 0.3241(5) -0.4200(4) 0.0400(13) Uani 1 1 d .
F1 F -0.3115(3) 0.2915(3) -0.3545(2) 0.0696(10) Uani 1 1 d .
F2 F -0.1745(3) 0.3234(3) -0.4198(2) 0.0639(10) Uani 1 1 d .
F3 F -0.2545(3) 0.4289(3) -0.4055(2) 0.0592(9) Uani 1 1 d .
F4 F -0.3501(3) 0.2575(3) -0.4993(2) 0.0528(8) Uani 1 1 d .
B2 B 0.2945(6) 0.3266(5) -0.1758(4) 0.0516(16) Uani 1 1 d .
F5 F 0.3198(7) 0.3917(4) -0.0925(3) 0.157(3) Uani 1 1 d .
F6 F 0.3832(4) 0.3267(4) -0.1959(5) 0.152(3) Uani 1 1 d .
F7 F 0.2576(3) 0.3712(3) -0.2250(3) 0.0829(13) Uani 1 1 d .
F8 F 0.2157(4) 0.2229(3) -0.1926(3) 0.0841(13) Uani 1 1 d .
N1S N 0.3908(13) 0.0235(14) -0.0019(11) 0.239(7) Uiso 1 1 d .
C1S C 0.4355(9) 0.1510(9) -0.0758(8) 0.131(4) Uiso 1 1 d .
H1SA H 0.3764 0.1497 -0.1160 0.196 Uiso 1 1 calc R
H1SB H 0.4834 0.1354 -0.1081 0.196 Uiso 1 1 calc R
H1SC H 0.4782 0.2220 -0.0301 0.196 Uiso 1 1 calc R
C2S C 0.3921(11) 0.0765(11) -0.0390(9) 0.134(4) Uiso 1 1 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'
B B 0.0013 0.0007 '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'
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'
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_3
P1 Au1 S1 175.51(4) .
P1 Au1 Ag1 86.19(3) .
S1 Au1 Ag1 89.33(3) .
P1 Au1 Au3 129.00(3) .
S1 Au1 Au3 47.73(3) .
Ag1 Au1 Au3 57.579(8) .
P1 Au1 Au2 129.38(3) .
S1 Au1 Au2 47.32(3) .
Ag1 Au1 Au2 57.708(8) .
Au3 Au1 Au2 62.102(6) .
P1 Au1 Au2 113.86(3) 2
S1 Au1 Au2 69.64(3) 2
Ag1 Au1 Au2 137.277(9) 2
Au3 Au1 Au2 117.085(6) 2
Au2 Au1 Au2 81.758(6) 2
P2 Au2 S1 174.97(4) .
P2 Au2 Ag1 86.62(3) .
S1 Au2 Ag1 88.49(3) .
P2 Au2 Au1 129.88(3) .
S1 Au2 Au1 47.26(3) .
Ag1 Au2 Au1 56.717(8) .
P2 Au2 Au3 129.87(3) .
S1 Au2 Au3 45.61(3) .
Ag1 Au2 Au3 55.828(8) .
Au1 Au2 Au3 58.131(6) .
P3 Au3 S1 176.04(4) .
P3 Au3 Ag1 86.35(3) .
S1 Au3 Ag1 89.73(3) .
P3 Au3 Au1 129.31(3) .
S1 Au3 Au1 48.20(3) .
Ag1 Au3 Au1 57.661(8) .
P3 Au3 Au2 130.53(3) .
S1 Au3 Au2 46.11(3) .
Ag1 Au3 Au2 56.864(8) .
Au1 Au3 Au2 59.767(5) .
N2 Ag1 N3 103.79(12) .
N2 Ag1 N1 101.18(12) .
N3 Ag1 N1 98.42(12) .
N2 Ag1 Au3 147.78(9) .
N3 Ag1 Au3 82.35(9) .
N1 Ag1 Au3 109.26(8) .
N2 Ag1 Au1 110.31(9) .
N3 Ag1 Au1 145.05(9) .
N1 Ag1 Au1 82.56(9) .
Au3 Ag1 Au1 64.760(9) .
N2 Ag1 Au2 81.54(9) .
N3 Ag1 Au2 113.52(9) .
N1 Ag1 Au2 146.48(9) .
Au3 Ag1 Au2 67.308(8) .
Au1 Ag1 Au2 65.575(8) .
Au3 S1 Au1 84.06(3) .
Au3 S1 Au2 88.28(3) .
Au1 S1 Au2 85.42(3) .
C13 P1 C7 106.5(2) .
C13 P1 C1 102.0(2) .
C7 P1 C1 106.4(2) .
C13 P1 Au1 112.06(15) .
C7 P1 Au1 116.17(15) .
C1 P1 Au1 112.55(14) .
C25 P2 C31 106.2(2) .
C25 P2 C19 106.2(2) .
C31 P2 C19 104.3(2) .
C25 P2 Au2 116.60(14) .
C31 P2 Au2 112.63(15) .
C19 P2 Au2 110.08(14) .
C43 P3 C49 104.1(2) .
C43 P3 C37 110.68(19) .
C49 P3 C37 104.1(2) .
C43 P3 Au3 115.42(15) .
C49 P3 Au3 112.97(15) .
C37 P3 Au3 108.88(14) .
C2 N1 C1 116.9(4) .
C2 N1 Ag1 115.1(3) .
C1 N1 Ag1 128.0(3) .
C20 N2 C19 116.6(4) .
C20 N2 Ag1 114.1(3) .
C19 N2 Ag1 128.8(3) .
C38 N3 C37 117.4(4) .
C38 N3 Ag1 112.6(3) .
C37 N3 Ag1 126.6(3) .
N1 C1 C5 122.8(4) .
N1 C1 P1 113.5(3) .
C5 C1 P1 123.5(3) .
N1 C2 C3 123.1(4) .
C4 C3 C2 120.1(4) .
C3 C4 C5 116.7(4) .
C3 C4 C6 121.3(4) .
C5 C4 C6 122.0(4) .
C1 C5 C4 120.3(4) .
C12 C7 C8 119.6(5) .
C12 C7 P1 121.7(4) .
C8 C7 P1 118.6(4) .
C9 C8 C7 119.3(5) .
C10 C9 C8 120.3(5) .
C9 C10 C11 120.5(5) .
C10 C11 C12 120.2(6) .
C7 C12 C11 120.1(5) .
C18 C13 C14 119.6(4) .
C18 C13 P1 119.2(4) .
C14 C13 P1 121.2(3) .
C15 C14 C13 119.2(5) .
C16 C15 C14 120.5(5) .
C15 C16 C17 120.1(5) .
C18 C17 C16 119.8(5) .
C13 C18 C17 120.6(5) .
N2 C19 C23 122.5(4) .
N2 C19 P2 114.2(3) .
C23 C19 P2 123.3(3) .
N2 C20 C21 123.5(4) .
C20 C21 C22 120.6(4) .
C21 C22 C23 116.4(4) .
C21 C22 C24 121.9(5) .
C23 C22 C24 121.7(4) .
C19 C23 C22 120.4(4) .
C26 C25 C30 118.8(4) .
C26 C25 P2 119.6(3) .
C30 C25 P2 121.6(4) .
C27 C26 C25 120.8(5) .
C28 C27 C26 119.0(5) .
C29 C28 C27 121.1(5) .
C28 C29 C30 121.5(5) .
C29 C30 C25 118.8(5) .
C36 C31 C32 119.7(4) .
C36 C31 P2 119.1(4) .
C32 C31 P2 121.1(4) .
C33 C32 C31 120.0(5) .
C34 C33 C32 120.1(5) .
C33 C34 C35 119.8(5) .
C34 C35 C36 120.8(5) .
C35 C36 C31 119.6(5) .
N3 C37 C41 122.8(4) .
N3 C37 P3 111.8(3) .
C41 C37 P3 125.4(3) .
N3 C38 C39 123.1(5) .
C38 C39 C40 119.7(4) .
C39 C40 C41 118.0(4) .
C39 C40 C42 121.1(5) .
C41 C40 C42 120.8(5) .
C37 C41 C40 118.8(4) .
C44 C43 C48 119.8(4) .
C44 C43 P3 117.8(3) .
C48 C43 P3 122.1(4) .
C43 C44 C45 119.5(5) .
C46 C45 C44 120.1(5) .
C47 C46 C45 120.4(5) .
C46 C47 C48 120.1(5) .
C47 C48 C43 120.0(5) .
C54 C49 C50 119.5(4) .
C54 C49 P3 119.1(4) .
C50 C49 P3 121.2(3) .
C51 C50 C49 120.1(4) .
C50 C51 C52 120.6(5) .
C51 C52 C53 120.4(5) .
C54 C53 C52 118.9(5) .
C49 C54 C53 120.5(5) .
F4 B1 F2 110.8(5) .
F4 B1 F1 109.1(5) .
F2 B1 F1 110.5(5) .
F4 B1 F3 108.7(4) .
F2 B1 F3 108.8(5) .
F1 B1 F3 108.9(5) .
F6 B2 F7 107.9(6) .
F6 B2 F5 111.5(7) .
F7 B2 F5 104.3(6) .
F6 B2 F8 109.4(6) .
F7 B2 F8 110.6(6) .
F5 B2 F8 112.9(6) .
N1S C2S C1S 157.3(17) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 P1 2.2699(11) .
Au1 S1 2.3348(10) .
Au1 Ag1 2.9096(4) .
Au1 Au3 3.1150(3) .
Au1 Au2 3.1691(2) .
Au1 Au2 3.4616(3) 2
Au2 P2 2.2709(11) .
Au2 S1 2.3373(10) .
Au2 Ag1 2.9422(4) .
Au2 Au3 3.2416(3) .
Au3 P3 2.2624(11) .
Au3 S1 2.3176(10) .
Au3 Ag1 2.9070(4) .
Ag1 N2 2.362(4) .
Ag1 N3 2.395(4) .
Ag1 N1 2.400(3) .
P1 C13 1.808(5) .
P1 C7 1.809(4) .
P1 C1 1.838(5) .
P2 C25 1.808(4) .
P2 C31 1.816(5) .
P2 C19 1.830(4) .
P3 C43 1.818(4) .
P3 C49 1.818(4) .
P3 C37 1.835(4) .
N1 C2 1.338(6) .
N1 C1 1.345(5) .
N2 C20 1.347(6) .
N2 C19 1.352(5) .
N3 C38 1.337(6) .
N3 C37 1.350(5) .
C1 C5 1.379(6) .
C2 C3 1.383(6) .
C3 C4 1.380(6) .
C4 C5 1.387(6) .
C4 C6 1.509(6) .
C7 C12 1.378(7) .
C7 C8 1.399(7) .
C8 C9 1.393(7) .
C9 C10 1.363(8) .
C10 C11 1.374(9) .
C11 C12 1.384(8) .
C13 C18 1.376(6) .
C13 C14 1.403(6) .
C14 C15 1.382(7) .
C15 C16 1.374(8) .
C16 C17 1.383(8) .
C17 C18 1.377(8) .
C19 C23 1.387(6) .
C20 C21 1.367(7) .
C21 C22 1.387(6) .
C22 C23 1.392(6) .
C22 C24 1.501(7) .
C25 C26 1.396(7) .
C25 C30 1.411(6) .
C26 C27 1.392(7) .
C27 C28 1.382(8) .
C28 C29 1.349(8) .
C29 C30 1.392(7) .
C31 C36 1.383(6) .
C31 C32 1.395(6) .
C32 C33 1.383(7) .
C33 C34 1.378(8) .
C34 C35 1.380(8) .
C35 C36 1.381(8) .
C37 C41 1.381(6) .
C38 C39 1.374(7) .
C39 C40 1.374(7) .
C40 C41 1.396(7) .
C40 C42 1.512(7) .
C43 C44 1.389(6) .
C43 C48 1.399(6) .
C44 C45 1.395(7) .
C45 C46 1.388(8) .
C46 C47 1.373(8) .
C47 C48 1.389(7) .
C49 C54 1.391(6) .
C49 C50 1.395(6) .
C50 C51 1.371(7) .
C51 C52 1.378(7) .
C52 C53 1.398(8) .
C53 C54 1.392(7) .
B1 F4 1.380(6) .
B1 F2 1.382(7) .
B1 F1 1.383(7) .
B1 F3 1.406(7) .
B2 F6 1.334(9) .
B2 F7 1.348(7) .
B2 F5 1.356(8) .
B2 F8 1.378(8) .
N1S C2S 1.108(17) .
C1S C2S 1.351(15) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168333103
