#------------------------------------------------------------------------------
#$Date: 2019-11-25 05:35:54 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240108 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/93/4129387.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_4129387
loop_
_publ_author_name
'Pei, Xiao-Li'
'Yang, Yang'
'Lei, Zhen'
'Chang, Shan-Shan'
'Guan, Zong-Jie'
'Wan, Xian-Kai'
'Wen, Ting-Bin'
'Wang, Quan-Ming'
_publ_section_title
;
 Highly Active Gold(I)-Silver(I) Oxo Cluster Activating sp³ C-H
 Bonds of Methyl Ketones under Mild Conditions.
;
_journal_issue                   16
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5520
_journal_page_last               5525
_journal_paper_doi               10.1021/jacs.5b01713
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C84 H80 Ag4 Au4 B5 F20 N13 Na0 O4 P4'
_chemical_formula_weight         3112.89
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                101.403(2)
_cell_angle_beta                 93.404(2)
_cell_angle_gamma                115.575(2)
_cell_formula_units_Z            2
_cell_length_a                   16.1973(5)
_cell_length_b                   16.6308(4)
_cell_length_c                   20.6296(7)
_cell_measurement_reflns_used    17488
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.3663
_cell_measurement_theta_min      3.3108
_cell_volume                     4847.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.685
_diffrn_measured_fraction_theta_max 0.826
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Mova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0691
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38988
_diffrn_reflns_theta_full        5.00
_diffrn_reflns_theta_max         29.43
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    6.979
_exptl_absorpt_correction_T_max  0.3220
_exptl_absorpt_correction_T_min  0.2136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2952
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         2.716
_refine_diff_density_min         -1.729
_refine_diff_density_rms         0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1193
_refine_ls_number_reflns         22171
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0329P)²+43.7859P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.1111
_reflns_number_gt                15998
_reflns_number_total             22171
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b01713_si_002.cif
_cod_data_source_block           2e
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4129387
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
Ag2 Ag 0.52201(4) 0.08756(4) 0.27850(3) 0.02118(14) Uani 1 1 d .
Ag1 Ag 0.23857(5) 0.17671(5) 0.26514(4) 0.02706(15) Uani 1 1 d .
Ag4 Ag 0.50521(5) 0.54803(5) 0.31358(3) 0.02740(15) Uani 1 1 d .
Ag3 Ag 0.75079(4) 0.44597(4) 0.34611(3) 0.02319(14) Uani 1 1 d .
Au1 Au 0.39678(2) 0.34704(2) 0.259944(15) 0.01638(7) Uani 1 1 d .
Au3 Au 0.60468(2) 0.27304(2) 0.253256(15) 0.01615(7) Uani 1 1 d .
Au4 Au 0.59289(2) 0.43602(2) 0.264556(15) 0.01624(7) Uani 1 1 d .
Au2 Au 0.41224(2) 0.18147(2) 0.244002(15) 0.01518(7) Uani 1 1 d .
B1 B 0.1065(8) 0.2597(8) 0.3539(5) 0.033(3) Uani 1 1 d .
B2 B 0.0754(8) 0.7168(8) 0.4054(6) 0.036(3) Uani 1 1 d .
B3 B 0.9103(9) 0.3100(8) 0.9844(6) 0.037(3) Uani 1 1 d .
B4 B 0.5057(7) 0.2540(7) 0.0558(5) 0.031(2) Uani 1 1 d .
B5 B 0.511(3) 0.8668(18) 0.3375(12) 0.121(10) Uani 1 1 d .
N5 N 0.8458(5) 0.4124(4) 0.2767(3) 0.0219(15) Uani 1 1 d .
C325 C 0.9215(6) 0.4875(6) 0.2746(5) 0.032(2) Uani 1 1 d .
H32A H 0.9360 0.5421 0.3060 0.038 Uiso 1 1 calc R
C324 C 0.9799(6) 0.4882(6) 0.2277(5) 0.030(2) Uani 1 1 d .
H32B H 1.0330 0.5420 0.2288 0.036 Uiso 1 1 calc R
C323 C 0.9589(6) 0.4092(7) 0.1798(5) 0.032(2) Uani 1 1 d .
H32C H 0.9954 0.4096 0.1466 0.038 Uiso 1 1 calc R
C322 C 0.8818(6) 0.3283(6) 0.1815(4) 0.0248(19) Uani 1 1 d .
H32D H 0.8676 0.2733 0.1508 0.030 Uiso 1 1 calc R
C446 C 0.7474(6) 0.4782(6) 0.1374(4) 0.0245(19) Uani 1 1 d .
H44A H 0.6886 0.4300 0.1342 0.029 Uiso 1 1 calc R
C445 C 0.8040(7) 0.4684(7) 0.0930(5) 0.031(2) Uani 1 1 d .
H44B H 0.7842 0.4139 0.0601 0.037 Uiso 1 1 calc R
C444 C 0.8915(7) 0.5409(7) 0.0979(5) 0.040(3) Uani 1 1 d .
H44C H 0.9300 0.5355 0.0674 0.048 Uiso 1 1 calc R
C443 C 0.9217(7) 0.6211(7) 0.1480(5) 0.037(2) Uani 1 1 d .
H44D H 0.9809 0.6686 0.1514 0.045 Uiso 1 1 calc R
C442 C 0.8654(7) 0.6316(6) 0.1924(5) 0.034(2) Uani 1 1 d .
H44E H 0.8861 0.6860 0.2256 0.041 Uiso 1 1 calc R
C441 C 0.7769(6) 0.5600(6) 0.1877(4) 0.0228(18) Uani 1 1 d .
C421 C 0.7656(6) 0.6480(6) 0.3208(4) 0.0233(18) Uani 1 1 d .
C422 C 0.7879(7) 0.7405(6) 0.3359(5) 0.037(2) Uani 1 1 d .
H42A H 0.7688 0.7655 0.3052 0.045 Uiso 1 1 calc R
C423 C 0.8398(7) 0.7953(6) 0.3983(5) 0.039(2) Uani 1 1 d .
H42B H 0.8547 0.8575 0.4101 0.047 Uiso 1 1 calc R
C424 C 0.8685(7) 0.7579(6) 0.4417(5) 0.036(2) Uani 1 1 d .
H42C H 0.9040 0.7936 0.4833 0.043 Uiso 1 1 calc R
C425 C 0.8436(6) 0.6647(6) 0.4224(5) 0.033(2) Uani 1 1 d .
H42D H 0.8645 0.6395 0.4521 0.040 Uiso 1 1 calc R
C426 C 0.6403(7) 0.6287(6) 0.2067(4) 0.028(2) Uani 1 1 d .
C430 C 0.5240(8) 0.6725(7) 0.2134(6) 0.045(3) Uani 1 1 d .
H43A H 0.4746 0.6740 0.2335 0.053 Uiso 1 1 calc R
C429 C 0.5488(9) 0.7169(9) 0.1620(6) 0.061(4) Uani 1 1 d .
H42E H 0.5165 0.7467 0.1480 0.074 Uiso 1 1 calc R
C427 C 0.6698(8) 0.6709(8) 0.1555(6) 0.047(3) Uani 1 1 d .
H42F H 0.7202 0.6698 0.1366 0.057 Uiso 1 1 calc R
C121 C 0.2780(6) 0.4761(6) 0.2778(4) 0.0257(19) Uani 1 1 d .
C122 C 0.1934(7) 0.4784(7) 0.2843(5) 0.031(2) Uani 1 1 d .
H12A H 0.1380 0.4318 0.2588 0.038 Uiso 1 1 calc R
C123 C 0.1954(7) 0.5540(7) 0.3311(5) 0.036(2) Uani 1 1 d .
H12B H 0.1408 0.5586 0.3362 0.044 Uiso 1 1 calc R
C124 C 0.2786(7) 0.6209(7) 0.3691(4) 0.032(2) Uani 1 1 d .
H12C H 0.2808 0.6707 0.4004 0.038 Uiso 1 1 calc R
C131 C 0.3274(6) 0.4427(6) 0.1474(4) 0.0252(19) Uani 1 1 d .
C132 C 0.3826(7) 0.4163(7) 0.1073(5) 0.034(2) Uani 1 1 d .
H13A H 0.4034 0.3755 0.1176 0.040 Uiso 1 1 calc R
C133 C 0.4057(7) 0.4517(7) 0.0524(5) 0.039(2) Uani 1 1 d .
H13B H 0.4419 0.4341 0.0253 0.046 Uiso 1 1 calc R
C134 C 0.3757(8) 0.5135(8) 0.0368(5) 0.046(3) Uani 1 1 d .
H13C H 0.3920 0.5366 -0.0005 0.056 Uiso 1 1 calc R
C135 C 0.3222(8) 0.5406(8) 0.0763(5) 0.045(3) Uani 1 1 d .
H13D H 0.3027 0.5823 0.0660 0.053 Uiso 1 1 calc R
C136 C 0.2977(8) 0.5049(7) 0.1318(5) 0.040(3) Uani 1 1 d .
H13E H 0.2612 0.5226 0.1587 0.048 Uiso 1 1 calc R
C111 C 0.1744(6) 0.2943(6) 0.1816(4) 0.0259(19) Uani 1 1 d .
C112 C 0.1130(6) 0.3045(8) 0.1389(5) 0.037(2) Uani 1 1 d .
H11A H 0.1299 0.3597 0.1268 0.045 Uiso 1 1 calc R
C113 C 0.0250(6) 0.2311(8) 0.1141(5) 0.040(3) Uani 1 1 d .
H11B H -0.0172 0.2365 0.0848 0.048 Uiso 1 1 calc R
C114 C 0.0024(7) 0.1524(8) 0.1332(5) 0.039(3) Uani 1 1 d .
H11C H -0.0565 0.1032 0.1184 0.046 Uiso 1 1 calc R
C231 C 0.2380(6) 0.0434(6) 0.1153(4) 0.0208(17) Uani 1 1 d .
C232 C 0.1500(6) -0.0301(6) 0.0861(4) 0.0255(19) Uani 1 1 d .
H23A H 0.1262 -0.0832 0.1018 0.031 Uiso 1 1 calc R
C233 C 0.0999(7) -0.0212(8) 0.0335(5) 0.038(2) Uani 1 1 d .
H23B H 0.0417 -0.0690 0.0139 0.045 Uiso 1 1 calc R
C234 C 0.1349(7) 0.0578(8) 0.0096(5) 0.036(2) Uani 1 1 d .
H23C H 0.1007 0.0623 -0.0262 0.043 Uiso 1 1 calc R
C235 C 0.2206(7) 0.1293(7) 0.0393(4) 0.032(2) Uani 1 1 d .
H23D H 0.2436 0.1826 0.0239 0.038 Uiso 1 1 calc R
C236 C 0.2724(6) 0.1229(6) 0.0913(4) 0.0231(18) Uani 1 1 d .
H23E H 0.3304 0.1714 0.1106 0.028 Uiso 1 1 calc R
C221 C 0.2295(6) -0.0218(6) 0.2351(4) 0.0207(17) Uani 1 1 d .
C222 C 0.2004(7) -0.1139(6) 0.2349(5) 0.033(2) Uani 1 1 d .
H22A H 0.2215 -0.1491 0.2063 0.040 Uiso 1 1 calc R
C223 C 0.1406(8) -0.1526(8) 0.2769(5) 0.046(3) Uani 1 1 d .
H22B H 0.1212 -0.2137 0.2779 0.055 Uiso 1 1 calc R
C224 C 0.1098(8) -0.0979(7) 0.3181(6) 0.046(3) Uani 1 1 d .
H22C H 0.0690 -0.1221 0.3470 0.055 Uiso 1 1 calc R
C225 C 0.1404(7) -0.0069(7) 0.3157(5) 0.040(3) Uani 1 1 d .
H22D H 0.1199 0.0292 0.3438 0.048 Uiso 1 1 calc R
C211 C 0.3591(6) -0.0386(5) 0.1465(4) 0.0191(17) Uani 1 1 d .
C212 C 0.3146(6) -0.1073(6) 0.0879(4) 0.0235(18) Uani 1 1 d .
H21A H 0.2583 -0.1165 0.0658 0.028 Uiso 1 1 calc R
C213 C 0.3561(6) -0.1618(6) 0.0631(4) 0.0248(19) Uani 1 1 d .
H21B H 0.3277 -0.2089 0.0242 0.030 Uiso 1 1 calc R
C214 C 0.4405(6) -0.1451(6) 0.0972(4) 0.028(2) Uani 1 1 d .
H21C H 0.4703 -0.1798 0.0808 0.033 Uiso 1 1 calc R
C215 C 0.4796(6) -0.0767(6) 0.1555(4) 0.0247(19) Uani 1 1 d .
H21D H 0.5355 -0.0672 0.1784 0.030 Uiso 1 1 calc R
C331 C 0.7046(5) 0.1378(5) 0.1700(4) 0.0170(16) Uani 1 1 d .
C332 C 0.7540(6) 0.0871(6) 0.1756(5) 0.029(2) Uani 1 1 d .
H33A H 0.7967 0.1034 0.2139 0.035 Uiso 1 1 calc R
C333 C 0.7382(7) 0.0114(6) 0.1227(5) 0.035(2) Uani 1 1 d .
H33B H 0.7709 -0.0223 0.1259 0.042 Uiso 1 1 calc R
C334 C 0.6752(6) -0.0125(6) 0.0667(5) 0.033(2) Uani 1 1 d .
H33C H 0.6640 -0.0635 0.0325 0.040 Uiso 1 1 calc R
C335 C 0.6286(6) 0.0378(6) 0.0603(4) 0.031(2) Uani 1 1 d .
H33D H 0.5875 0.0221 0.0212 0.038 Uiso 1 1 calc R
C336 C 0.6424(6) 0.1128(6) 0.1124(4) 0.0254(19) Uani 1 1 d .
H33E H 0.6094 0.1459 0.1081 0.030 Uiso 1 1 calc R
C311 C 0.7476(6) 0.2058(6) 0.3133(4) 0.0236(18) Uani 1 1 d .
C312 C 0.8360(6) 0.2359(6) 0.3466(4) 0.0229(18) Uani 1 1 d .
H31A H 0.8878 0.2707 0.3293 0.027 Uiso 1 1 calc R
C313 C 0.8457(7) 0.2130(7) 0.4062(5) 0.039(2) Uani 1 1 d .
H31B H 0.9045 0.2305 0.4288 0.047 Uiso 1 1 calc R
C315 C 0.6811(7) 0.1348(8) 0.3953(5) 0.042(3) Uani 1 1 d .
H31C H 0.6288 0.0992 0.4118 0.050 Uiso 1 1 calc R
C510 C 0.8778(7) 0.4971(7) 0.5031(5) 0.034(2) Uani 1 1 d .
C511 C 0.9542(7) 0.5480(7) 0.5617(5) 0.039(2) Uani 1 1 d .
C321 C 0.8262(5) 0.3315(5) 0.2304(4) 0.0160(16) Uani 1 1 d .
C512 C 0.6065(7) 0.5531(7) 0.4625(5) 0.036(2) Uani 1 1 d .
C513 C 0.6567(7) 0.5417(7) 0.5208(5) 0.038(2) Uani 1 1 d .
C125 C 0.3579(7) 0.6125(7) 0.3598(5) 0.033(2) Uani 1 1 d .
H12D H 0.4137 0.6580 0.3856 0.040 Uiso 1 1 calc R
C115 C 0.0668(6) 0.1456(7) 0.1748(5) 0.034(2) Uani 1 1 d .
H11D H 0.0509 0.0902 0.1865 0.041 Uiso 1 1 calc R
C501 C 0.5297(6) 0.3285(5) 0.3695(4) 0.0199(17) Uani 1 1 d .
C502 C 0.4627(6) 0.2841(5) 0.4128(4) 0.0192(17) Uani 1 1 d .
C503 C 0.3694(6) 0.2674(6) 0.4036(4) 0.0260(19) Uani 1 1 d .
H50A H 0.3485 0.2873 0.3700 0.031 Uiso 1 1 calc R
C504 C 0.3073(6) 0.2222(6) 0.4432(5) 0.031(2) Uani 1 1 d .
H50B H 0.2464 0.2134 0.4368 0.037 Uiso 1 1 calc R
C505 C 0.3372(7) 0.1900(7) 0.4927(5) 0.039(2) Uani 1 1 d .
H50C H 0.2954 0.1570 0.5179 0.047 Uiso 1 1 calc R
C507 C 0.4928(6) 0.2545(6) 0.4662(4) 0.028(2) Uani 1 1 d .
C500 C 0.5043(5) 0.3172(5) 0.2969(4) 0.0167(16) Uani 1 1 d .
C314 C 0.7681(7) 0.1643(9) 0.4321(6) 0.051(3) Uani 1 1 d .
H31D H 0.7738 0.1514 0.4735 0.062 Uiso 1 1 calc R
C506 C 0.4291(7) 0.2071(7) 0.5045(5) 0.037(2) Uani 1 1 d .
H50D H 0.4487 0.1868 0.5385 0.045 Uiso 1 1 calc R
C509 C 0.3369(12) -0.0474(12) 0.4394(7) 0.099(6) Uani 1 1 d .
C508 C 0.3864(8) 0.0054(9) 0.3919(6) 0.059(4) Uani 1 1 d .
C428 C 0.6219(10) 0.7157(9) 0.1325(7) 0.065(4) Uani 1 1 d .
H42G H 0.6397 0.7441 0.0976 0.078 Uiso 1 1 calc R
C515 C 0.8605(9) 0.4339(9) 0.8587(7) 0.067(4) Uiso 1 1 d D
C518 C 0.1728(15) 0.3067(15) 0.9723(10) 0.118(7) Uiso 1 1 d .
C516 C 0.066(4) -0.009(4) 0.482(4) 0.45(4) Uiso 1 1 d D
C517 C 0.019(4) 0.035(4) 0.451(3) 0.40(3) Uiso 1 1 d D
F14 F 0.0944(5) 0.2831(5) 0.4202(3) 0.0597(19) Uani 1 1 d .
F11 F 0.0503(4) 0.2773(4) 0.3123(3) 0.0458(15) Uani 1 1 d .
F13 F 0.0858(4) 0.1662(4) 0.3362(3) 0.0496(16) Uani 1 1 d .
F12 F 0.1995(4) 0.3109(4) 0.3485(3) 0.0406(14) Uani 1 1 d .
F21 F 0.0383(5) 0.6438(4) 0.4347(3) 0.0619(19) Uani 1 1 d .
F22 F 0.0813(4) 0.7958(4) 0.4479(3) 0.0457(15) Uani 1 1 d .
F23 F 0.0161(4) 0.6996(4) 0.3457(3) 0.0495(16) Uani 1 1 d .
F24 F 0.1623(5) 0.7334(5) 0.3927(4) 0.067(2) Uani 1 1 d .
F33 F 0.8747(7) 0.3636(6) 0.9648(4) 0.093(3) Uani 1 1 d .
F32 F 0.8538(4) 0.2566(4) 1.0232(3) 0.0466(15) Uani 1 1 d .
F41 F 0.4399(4) 0.2521(4) 0.0085(3) 0.0446(15) Uani 1 1 d .
F42 F 0.5035(4) 0.3046(4) 0.1185(3) 0.0371(13) Uani 1 1 d .
F44 F 0.5921(4) 0.2944(4) 0.0389(4) 0.065(2) Uani 1 1 d .
F43 F 0.4821(4) 0.1644(4) 0.0597(3) 0.0455(15) Uani 1 1 d .
F31 F 0.9169(4) 0.2521(4) 0.9280(3) 0.0473(15) Uani 1 1 d .
F34 F 0.9984(6) 0.3657(6) 1.0217(4) 0.096(3) Uani 1 1 d .
F52 F 0.4193(14) 0.8139(12) 0.3148(12) 0.278(13) Uani 1 1 d .
F54 F 0.5609(16) 0.8207(10) 0.3416(5) 0.226(10) Uani 1 1 d .
F53 F 0.5261(11) 0.9254(7) 0.4055(5) 0.155(6) Uani 1 1 d .
F51 F 0.5510(7) 0.9323(5) 0.3014(4) 0.100(3) Uani 1 1 d .
N10 N 0.8215(6) 0.4601(6) 0.4568(4) 0.038(2) Uani 1 1 d .
N6 N 0.7915(5) 0.6083(5) 0.3639(3) 0.0214(15) Uani 1 1 d .
N7 N 0.5666(5) 0.6280(5) 0.2356(4) 0.0328(18) Uani 1 1 d .
N8 N 0.3597(5) 0.5424(5) 0.3158(4) 0.0258(16) Uani 1 1 d .
N1 N 0.1529(5) 0.2158(5) 0.1998(3) 0.0260(16) Uani 1 1 d .
N2 N 0.1988(5) 0.0314(5) 0.2743(4) 0.0277(17) Uani 1 1 d .
N3 N 0.4406(5) -0.0224(5) 0.1813(3) 0.0211(15) Uani 1 1 d .
N4 N 0.6697(5) 0.1554(5) 0.3376(3) 0.0246(16) Uani 1 1 d .
N9 N 0.4262(6) 0.0471(6) 0.3569(4) 0.045(2) Uani 1 1 d .
N11 N 0.5676(5) 0.5603(6) 0.4180(4) 0.0338(19) Uani 1 1 d .
O1 O 0.6136(4) 0.3712(4) 0.3971(3) 0.0221(12) Uani 1 1 d .
O2 O 0.5824(4) 0.2705(5) 0.4806(3) 0.0344(15) Uani 1 1 d .
C514 C 0.8120(9) 0.3468(8) 0.8194(6) 0.056(3) Uiso 1 1 d D
O4 O 0.0971(8) 0.0847(8) 0.8503(6) 0.103(4) Uiso 1 1 d .
O3 O 0.0837(10) 0.2265(10) 0.9429(7) 0.121(4) Uiso 1 1 d .
N12 N 0.1181(15) -0.0238(14) 0.5103(11) 0.150(7) Uiso 1 1 d D
C519 C 0.073(2) 0.105(2) 0.7971(16) 0.191(12) Uiso 1 1 d .
N13 N 0.7347(15) 0.2929(16) 0.7876(13) 0.241(13) Uiso 1 1 d D
P3 P 0.72092(14) 0.23407(13) 0.23638(10) 0.0153(4) Uani 1 1 d .
P2 P 0.31025(14) 0.03770(14) 0.18291(10) 0.0181(4) Uani 1 1 d .
P1 P 0.29150(15) 0.38858(15) 0.21658(11) 0.0207(5) Uani 1 1 d .
P4 P 0.69548(16) 0.56832(15) 0.24184(11) 0.0226(5) Uani 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'
O O 0.0106 0.0060 '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'
Na Na 0.0362 0.0249 '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'
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
N3 Ag2 N4 137.2(2) .
N3 Ag2 N9 104.4(3) .
N4 Ag2 N9 105.0(3) .
N3 Ag2 Au3 110.72(17) .
N4 Ag2 Au3 76.69(18) .
N9 Ag2 Au3 123.6(2) .
N3 Ag2 Au2 85.83(16) .
N4 Ag2 Au2 127.01(18) .
N9 Ag2 Au2 85.0(2) .
Au3 Ag2 Au2 56.246(14) .
N1 Ag1 N2 124.7(3) .
N1 Ag1 Au2 125.77(18) .
N2 Ag1 Au2 84.55(18) .
N1 Ag1 Au1 86.73(19) .
N2 Ag1 Au1 142.56(19) .
Au2 Ag1 Au1 58.858(15) .
N11 Ag4 N7 131.0(3) .
N11 Ag4 N8 109.1(3) .
N7 Ag4 N8 105.5(3) .
N11 Ag4 Au4 87.55(19) .
N7 Ag4 Au4 86.38(19) .
N8 Ag4 Au4 141.44(18) .
N11 Ag4 Au1 102.7(2) .
N7 Ag4 Au1 114.9(2) .
N8 Ag4 Au1 83.40(18) .
Au4 Ag4 Au1 58.684(15) .
N5 Ag3 N10 103.5(3) .
N5 Ag3 N6 108.9(2) .
N10 Ag3 N6 95.1(3) .
N5 Ag3 O1 141.5(2) .
N10 Ag3 O1 78.8(2) .
N6 Ag3 O1 109.2(2) .
N5 Ag3 Au4 109.33(16) .
N10 Ag3 Au4 146.8(2) .
N6 Ag3 Au4 79.31(16) .
O1 Ag3 Au4 72.44(13) .
N5 Ag3 Au3 81.76(16) .
N10 Ag3 Au3 126.2(2) .
N6 Ag3 Au3 134.52(16) .
O1 Ag3 Au3 67.44(12) .
Au4 Ag3 Au3 55.929(14) .
C500 Au1 P1 174.9(2) .
C500 Au1 Au2 47.72(19) .
P1 Au1 Au2 135.12(6) .
C500 Au1 Au4 48.3(2) .
P1 Au1 Au4 126.68(6) .
Au2 Au1 Au4 86.347(11) .
C500 Au1 Ag1 97.8(2) .
P1 Au1 Ag1 86.96(6) .
Au2 Au1 Ag1 59.309(15) .
Au4 Au1 Ag1 144.705(17) .
C500 Au1 Ag4 94.36(19) .
P1 Au1 Ag4 82.31(6) .
Au2 Au1 Ag4 141.804(18) .
Au4 Au1 Ag4 59.152(15) .
Ag1 Au1 Ag4 148.04(2) .
C500 Au3 P3 165.5(2) .
C500 Au3 Au4 49.47(19) .
P3 Au3 Au4 132.98(5) .
C500 Au3 Au2 48.07(19) .
P3 Au3 Au2 137.00(5) .
Au4 Au3 Au2 88.825(12) .
C500 Au3 Ag2 96.69(19) .
P3 Au3 Ag2 79.69(5) .
Au4 Au3 Ag2 146.158(18) .
Au2 Au3 Ag2 62.066(15) .
C500 Au3 Ag3 85.46(19) .
P3 Au3 Ag3 85.53(5) .
Au4 Au3 Ag3 60.372(15) .
Au2 Au3 Ag3 132.409(17) .
Ag2 Au3 Ag3 126.66(2) .
C500 Au4 P4 173.8(2) .
C500 Au4 Au3 52.00(19) .
P4 Au4 Au3 128.33(6) .
C500 Au4 Au1 48.3(2) .
P4 Au4 Au1 135.01(6) .
Au3 Au4 Au1 92.402(12) .
C500 Au4 Ag4 96.84(19) .
P4 Au4 Ag4 82.32(6) .
Au3 Au4 Ag4 148.75(2) .
Au1 Au4 Ag4 62.163(16) .
C500 Au4 Ag3 89.2(2) .
P4 Au4 Ag3 85.95(6) .
Au3 Au4 Ag3 63.699(15) .
Au1 Au4 Ag3 134.903(19) .
Ag4 Au4 Ag3 120.67(2) .
C500 Au2 P2 177.1(2) .
C500 Au2 Au3 51.7(2) .
P2 Au2 Au3 129.09(5) .
C500 Au2 Au1 48.9(2) .
P2 Au2 Au1 128.66(5) .
Au3 Au2 Au1 92.367(12) .
C500 Au2 Ag1 101.0(2) .
P2 Au2 Ag1 78.00(5) .
Au3 Au2 Ag1 152.379(18) .
Au1 Au2 Ag1 61.833(16) .
C500 Au2 Ag2 99.1(2) .
P2 Au2 Ag2 83.44(5) .
Au3 Au2 Ag2 61.688(15) .
Au1 Au2 Ag2 147.886(17) .
Ag1 Au2 Ag2 137.21(2) .
F11 B1 F14 110.0(8) .
F11 B1 F12 110.0(9) .
F14 B1 F12 109.3(8) .
F11 B1 F13 110.8(9) .
F14 B1 F13 109.1(9) .
F12 B1 F13 107.6(8) .
F24 B2 F21 111.4(9) .
F24 B2 F22 108.2(9) .
F21 B2 F22 109.9(9) .
F24 B2 F23 110.6(9) .
F21 B2 F23 110.0(9) .
F22 B2 F23 106.7(8) .
F33 B3 F34 109.4(10) .
F33 B3 F32 110.5(10) .
F34 B3 F32 109.2(9) .
F33 B3 F31 109.7(9) .
F34 B3 F31 109.0(10) .
F32 B3 F31 109.0(9) .
F44 B4 F41 110.3(9) .
F44 B4 F43 111.0(8) .
F41 B4 F43 108.8(8) .
F44 B4 F42 109.8(8) .
F41 B4 F42 108.3(7) .
F43 B4 F42 108.6(9) .
F54 B5 F52 115(2) .
F54 B5 F51 110(2) .
F52 B5 F51 112(2) .
F54 B5 F53 107(2) .
F52 B5 F53 110(2) .
F51 B5 F53 101.6(18) .
C325 N5 C321 117.6(7) .
C325 N5 Ag3 112.2(6) .
C321 N5 Ag3 128.9(5) .
N5 C325 C324 123.2(9) .
C323 C324 C325 119.6(8) .
C324 C323 C322 119.0(8) .
C323 C322 C321 118.8(8) .
C445 C446 C441 120.9(9) .
C446 C445 C444 119.2(9) .
C443 C444 C445 120.3(9) .
C442 C443 C444 120.9(9) .
C443 C442 C441 119.5(9) .
C442 C441 C446 119.2(8) .
C442 C441 P4 123.0(7) .
C446 C441 P4 117.7(7) .
N6 C421 C422 123.0(8) .
N6 C421 P4 114.3(6) .
C422 C421 P4 122.7(7) .
C421 C422 C423 118.4(9) .
C424 C423 C422 119.8(9) .
C423 C424 C425 118.0(9) .
N6 C425 C424 124.6(9) .
N7 C426 C427 123.0(8) .
N7 C426 P4 113.6(6) .
C427 C426 P4 123.4(7) .
N7 C430 C429 124.1(10) .
C428 C429 C430 118.3(10) .
C426 C427 C428 118.3(11) .
N8 C121 C122 122.2(8) .
N8 C121 P1 113.4(6) .
C122 C121 P1 124.3(7) .
C121 C122 C123 117.5(9) .
C124 C123 C122 119.7(8) .
C125 C124 C123 118.7(9) .
C136 C131 C132 120.0(8) .
C136 C131 P1 122.1(7) .
C132 C131 P1 117.8(7) .
C133 C132 C131 118.9(9) .
C132 C133 C134 121.1(9) .
C135 C134 C133 120.5(9) .
C134 C135 C136 119.2(10) .
C135 C136 C131 120.3(9) .
N1 C111 C112 122.1(9) .
N1 C111 P1 116.2(6) .
C112 C111 P1 121.7(8) .
C111 C112 C113 119.4(10) .
C114 C113 C112 118.7(9) .
C113 C114 C115 119.3(10) .
C236 C231 C232 120.0(8) .
C236 C231 P2 118.1(6) .
C232 C231 P2 121.8(7) .
C233 C232 C231 118.3(9) .
C232 C233 C234 121.4(9) .
C235 C234 C233 119.5(9) .
C236 C235 C234 120.9(9) .
C235 C236 C231 120.0(8) .
N2 C221 C222 122.3(8) .
N2 C221 P2 113.9(6) .
C222 C221 P2 123.8(6) .
C223 C222 C221 119.8(8) .
C222 C223 C224 118.2(10) .
C225 C224 C223 119.4(10) .
N2 C225 C224 122.7(9) .
N3 C211 C212 123.6(7) .
N3 C211 P2 114.7(6) .
C212 C211 P2 121.6(6) .
C213 C212 C211 118.3(8) .
C214 C213 C212 118.9(8) .
C215 C214 C213 119.3(8) .
N3 C215 C214 123.3(8) .
C336 C331 C332 119.1(7) .
C336 C331 P3 119.6(6) .
C332 C331 P3 121.3(6) .
C331 C332 C333 119.4(9) .
C334 C333 C332 120.2(9) .
C335 C334 C333 120.6(8) .
C334 C335 C336 120.3(9) .
C331 C336 C335 120.4(8) .
N4 C311 C312 122.6(8) .
N4 C311 P3 112.6(6) .
C312 C311 P3 124.6(7) .
C313 C312 C311 118.3(8) .
C312 C313 C314 119.8(9) .
N4 C315 C314 122.6(10) .
N10 C510 C511 177.3(12) .
N5 C321 C322 121.7(7) .
N5 C321 P3 114.3(5) .
C322 C321 P3 123.9(6) .
N11 C512 C513 178.9(11) .
N8 C125 C124 123.8(9) .
N1 C115 C114 123.2(10) .
O1 C501 C500 120.3(7) .
O1 C501 C502 115.3(7) .
C500 C501 C502 124.1(7) .
C503 C502 C507 117.4(8) .
C503 C502 C501 123.5(7) .
C507 C502 C501 119.1(7) .
C504 C503 C502 122.1(8) .
C503 C504 C505 119.4(8) .
C506 C505 C504 120.3(9) .
O2 C507 C506 118.4(8) .
O2 C507 C502 121.8(8) .
C506 C507 C502 119.8(8) .
C501 C500 Au2 114.2(5) .
C501 C500 Au4 111.8(5) .
Au2 C500 Au4 132.3(4) .
C501 C500 Au1 121.5(5) .
Au2 C500 Au1 83.4(3) .
Au4 C500 Au1 83.4(3) .
C501 C500 Au3 102.1(5) .
Au2 C500 Au3 80.2(2) .
Au4 C500 Au3 78.5(3) .
Au1 C500 Au3 136.4(4) .
C313 C314 C315 118.8(10) .
C505 C506 C507 120.9(9) .
N9 C508 C509 178.2(14) .
C429 C428 C427 119.2(11) .
N12 C516 C517 164(7) .
N12 C516 C517 93(5) 2_556
C517 C516 C517 92(6) 2_556
C516 C517 C516 88(6) 2_556
C510 N10 Ag3 153.4(8) .
C425 N6 C421 116.1(8) .
C425 N6 Ag3 117.5(6) .
C421 N6 Ag3 126.4(5) .
C430 N7 C426 117.0(8) .
C430 N7 Ag4 118.0(7) .
C426 N7 Ag4 124.8(6) .
C125 N8 C121 118.1(7) .
C125 N8 Ag4 115.1(6) .
C121 N8 Ag4 126.9(5) .
C111 N1 C115 117.2(8) .
C111 N1 Ag1 130.4(6) .
C115 N1 Ag1 112.4(6) .
C225 N2 C221 117.6(8) .
C225 N2 Ag1 122.0(6) .
C221 N2 Ag1 120.3(6) .
C211 N3 C215 116.5(7) .
C211 N3 Ag2 127.7(5) .
C215 N3 Ag2 115.8(5) .
C315 N4 C311 117.7(8) .
C315 N4 Ag2 117.5(6) .
C311 N4 Ag2 124.2(5) .
C508 N9 Ag2 158.4(10) .
C512 N11 Ag4 163.8(7) .
C501 O1 Ag3 128.2(5) .
N13 C514 C515 141.4(18) .
C331 P3 C321 107.5(3) .
C331 P3 C311 105.1(4) .
C321 P3 C311 105.0(4) .
C331 P3 Au3 121.2(3) .
C321 P3 Au3 111.6(2) .
C311 P3 Au3 105.1(3) .
C231 P2 C221 104.7(4) .
C231 P2 C211 107.4(4) .
C221 P2 C211 106.6(4) .
C231 P2 Au2 110.8(3) .
C221 P2 Au2 109.5(3) .
C211 P2 Au2 117.1(3) .
C131 P1 C121 103.4(4) .
C131 P1 C111 103.8(4) .
C121 P1 C111 107.3(4) .
C131 P1 Au1 113.0(3) .
C121 P1 Au1 112.2(3) .
C111 P1 Au1 116.0(3) .
C441 P4 C426 106.4(4) .
C441 P4 C421 106.0(4) .
C426 P4 C421 104.8(4) .
C441 P4 Au4 117.1(3) .
C426 P4 Au4 113.4(3) .
C421 P4 Au4 108.2(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag2 N3 2.292(7) .
Ag2 N4 2.293(7) .
Ag2 N9 2.304(9) .
Ag2 Au3 2.9549(7) .
Ag2 Au2 2.9653(7) .
Ag1 N1 2.251(7) .
Ag1 N2 2.267(7) .
Ag1 Au2 2.8418(7) .
Ag1 Au1 2.9134(7) .
Ag4 N11 2.257(8) .
Ag4 N7 2.289(8) .
Ag4 N8 2.322(7) .
Ag4 Au4 2.8670(7) .
Ag4 Au1 2.9529(7) .
Ag3 N5 2.328(7) .
Ag3 N10 2.414(8) .
Ag3 N6 2.429(7) .
Ag3 O1 2.449(6) .
Ag3 Au4 2.9005(7) .
Ag3 Au3 2.9914(7) .
Au1 C500 2.144(8) .
Au1 P1 2.295(2) .
Au1 Au2 2.8285(4) .
Au1 Au4 2.8529(4) .
Au3 C500 2.222(7) .
Au3 P3 2.2646(19) .
Au3 Au4 2.7640(4) .
Au3 Au2 2.7906(4) .
Au4 C500 2.144(8) .
Au4 P4 2.273(2) .
Au2 C500 2.107(7) .
Au2 P2 2.277(2) .
B1 F11 1.375(12) .
B1 F14 1.396(12) .
B1 F12 1.399(13) .
B1 F13 1.406(13) .
B2 F24 1.365(13) .
B2 F21 1.380(13) .
B2 F22 1.390(12) .
B2 F23 1.415(13) .
B3 F33 1.360(14) .
B3 F34 1.389(14) .
B3 F32 1.390(12) .
B3 F31 1.397(13) .
B4 F44 1.368(12) .
B4 F41 1.387(12) .
B4 F43 1.391(12) .
B4 F42 1.409(11) .
B5 F54 1.34(3) .
B5 F52 1.36(4) .
B5 F51 1.39(2) .
B5 F53 1.48(2) .
N5 C325 1.330(11) .
N5 C321 1.381(9) .
C325 C324 1.392(13) .
C324 C323 1.370(13) .
C323 C322 1.395(12) .
C322 C321 1.400(11) .
C446 C445 1.369(12) .
C446 C441 1.406(11) .
C445 C444 1.390(14) .
C444 C443 1.385(14) .
C443 C442 1.368(13) .
C442 C441 1.395(13) .
C441 P4 1.811(8) .
C421 N6 1.353(11) .
C421 C422 1.383(12) .
C421 P4 1.824(9) .
C422 C423 1.393(14) .
C423 C424 1.351(14) .
C424 C425 1.386(12) .
C425 N6 1.339(11) .
C426 N7 1.363(11) .
C426 C427 1.378(13) .
C426 P4 1.821(9) .
C430 N7 1.331(11) .
C430 C429 1.391(16) .
C429 C428 1.371(17) .
C427 C428 1.406(15) .
C121 N8 1.362(11) .
C121 C122 1.401(12) .
C121 P1 1.828(9) .
C122 C123 1.412(12) .
C123 C124 1.380(14) .
C124 C125 1.372(12) .
C131 C136 1.395(13) .
C131 C132 1.400(12) .
C131 P1 1.828(9) .
C132 C133 1.376(13) .
C133 C134 1.392(14) .
C134 C135 1.376(15) .
C135 C136 1.395(14) .
C111 N1 1.335(12) .
C111 C112 1.376(12) .
C111 P1 1.843(9) .
C112 C113 1.395(14) .
C113 C114 1.346(15) .
C114 C115 1.368(14) .
C231 C236 1.400(12) .
C231 C232 1.412(12) .
C231 P2 1.810(9) .
C232 C233 1.385(13) .
C233 C234 1.393(15) .
C234 C235 1.380(14) .
C235 C236 1.372(12) .
C221 N2 1.351(10) .
C221 C222 1.394(12) .
C221 P2 1.822(8) .
C222 C223 1.374(13) .
C223 C224 1.391(14) .
C224 C225 1.386(14) .
C225 N2 1.350(12) .
C211 N3 1.355(10) .
C211 C212 1.388(11) .
C211 P2 1.833(8) .
C212 C213 1.386(11) .
C213 C214 1.386(12) .
C214 C215 1.374(12) .
C215 N3 1.356(10) .
C331 C336 1.379(11) .
C331 C332 1.404(11) .
C331 P3 1.799(8) .
C332 C333 1.410(12) .
C333 C334 1.365(14) .
C334 C335 1.364(13) .
C335 C336 1.400(12) .
C311 N4 1.369(11) .
C311 C312 1.380(12) .
C311 P3 1.821(9) .
C312 C313 1.375(12) .
C313 C314 1.377(14) .
C315 N4 1.327(11) .
C315 C314 1.390(14) .
C510 N10 1.141(12) .
C510 C511 1.490(14) .
C321 P3 1.807(8) .
C512 N11 1.137(12) .
C512 C513 1.500(14) .
C125 N8 1.340(11) .
C115 N1 1.359(11) .
C501 O1 1.262(9) .
C501 C500 1.482(11) .
C501 C502 1.485(11) .
C502 C503 1.407(11) .
C502 C507 1.431(12) .
C503 C504 1.390(12) .
C504 C505 1.393(14) .
C505 C506 1.385(14) .
C507 O2 1.360(10) .
C507 C506 1.398(13) .
C509 C508 1.483(17) .
C508 N9 1.133(13) .
C515 C514 1.360(13) .
C518 O3 1.46(2) .
C516 N12 1.141(18) .
C516 C517 1.466(18) .
C516 C517 1.98(7) 2_556
C517 C516 1.98(7) 2_556
C514 N13 1.226(15) .
O4 C519 1.30(3) .
