#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:55:48 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178967 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/96/4119698.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_4119698
loop_
_publ_author_name
'Xiao-Li Pei'
'Yang Yang'
'Zhen Lei'
'Quan-Ming Wang'
_publ_section_title
;
 Geminal Tetraauration of Acetonitrile: Hemilabile-Phosphine-Stabilized
 Au8Ag4 Cluster Compounds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6435
_journal_page_last               6437
_journal_paper_doi               10.1021/ja402352c
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C150 H128 Ag4 Au8 B6 Cl4 F24 N14 P8'
_chemical_formula_weight         5044.30
_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                 113.624(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.4701(8)
_cell_length_b                   26.2361(11)
_cell_length_c                   20.4873(8)
_cell_measurement_temperature    100(2)
_cell_volume                     8110.9(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) x-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            43126
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.28
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    7.900
_exptl_absorpt_correction_T_max  0.5366
_exptl_absorpt_correction_T_min  0.4266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.065
_exptl_crystal_description       block
_exptl_crystal_F_000             4760
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         3.350
_refine_diff_density_min         -1.803
_refine_diff_density_rms         0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     877
_refine_ls_number_reflns         18826
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0429P)²+91.1255P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1292
_reflns_number_gt                13220
_reflns_number_total             18826
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja402352c_si_002_1.cif
_cod_data_source_block           p
_cod_original_cell_volume        8110.9(6)
_cod_database_code               4119698
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
Au1 Au 0.95931(2) 0.066959(14) 0.778344(17) 0.01776(9) Uani 1 1 d .
Au2 Au 0.97366(2) 0.102729(14) 0.910871(18) 0.01916(9) Uani 1 1 d .
Au3 Au 0.80386(2) 0.065310(15) 0.888856(18) 0.01968(9) Uani 1 1 d .
Au4 Au 0.78407(2) 0.032373(14) 0.753201(17) 0.01703(9) Uani 1 1 d .
Ag1 Ag 0.92759(5) 0.09775(3) 1.03125(4) 0.02612(17) Uani 1 1 d .
Ag2 Ag 0.87272(5) -0.00588(3) 0.66307(4) 0.02562(17) Uani 1 1 d .
N1 N 0.9622(5) -0.0460(3) 0.9040(5) 0.029(2) Uani 1 1 d .
C1 C 0.9008(5) 0.0410(4) 0.8483(4) 0.018(2) Uani 1 1 d .
C2 C 0.9357(6) -0.0063(4) 0.8797(5) 0.023(2) Uani 1 1 d .
P1 P 1.02674(16) 0.09319(10) 0.70628(13) 0.0222(5) Uani 1 1 d .
P2 P 1.05522(16) 0.17068(10) 0.96967(13) 0.0231(5) Uani 1 1 d .
P3 P 0.70779(17) 0.09237(11) 0.93498(14) 0.0270(6) Uani 1 1 d .
P4 P 0.66024(15) 0.02166(10) 0.65210(12) 0.0179(5) Uani 1 1 d .
N11 N 1.0113(5) -0.0026(4) 0.6571(5) 0.033(2) Uani 1 1 d .
N21 N 0.9604(5) 0.1819(3) 1.0496(4) 0.028(2) Uani 1 1 d .
N31 N 0.8200(6) 0.0639(4) 1.0640(5) 0.036(2) Uani 1 1 d .
N41 N 0.7578(5) 0.0319(3) 0.5734(4) 0.0254(19) Uani 1 1 d .
C111 C 1.0655(6) 0.0374(4) 0.6719(5) 0.023(2) Uani 1 1 d .
C112 C 1.1465(6) 0.0376(4) 0.6649(5) 0.026(2) Uani 1 1 d .
H11A H 1.1835 0.0669 0.6768 0.032 Uiso 1 1 calc R
C113 C 1.1708(7) -0.0062(4) 0.6402(5) 0.030(2) Uani 1 1 d .
H11B H 1.2246 -0.0076 0.6336 0.036 Uiso 1 1 calc R
C114 C 1.1161(7) -0.0473(5) 0.6253(7) 0.045(3) Uani 1 1 d .
H11C H 1.1321 -0.0781 0.6090 0.055 Uiso 1 1 calc R
C115 C 1.0369(8) -0.0444(5) 0.6341(7) 0.047(3) Uani 1 1 d .
H11D H 0.9994 -0.0735 0.6231 0.056 Uiso 1 1 calc R
C121 C 1.1241(7) 0.1330(4) 0.7496(6) 0.030(2) Uani 1 1 d .
C122 C 1.1555(7) 0.1660(4) 0.7123(7) 0.041(3) Uani 1 1 d .
H12A H 1.1261 0.1686 0.6620 0.050 Uiso 1 1 calc R
C123 C 1.2306(8) 0.1955(5) 0.7493(9) 0.057(4) Uani 1 1 d .
H12B H 1.2517 0.2184 0.7238 0.068 Uiso 1 1 calc R
C124 C 1.2740(8) 0.1917(5) 0.8216(8) 0.049(4) Uani 1 1 d .
H12C H 1.3254 0.2116 0.8460 0.059 Uiso 1 1 calc R
C125 C 1.2435(8) 0.1591(5) 0.8589(7) 0.048(3) Uani 1 1 d .
H12D H 1.2740 0.1560 0.9091 0.057 Uiso 1 1 calc R
C126 C 1.1665(7) 0.1301(5) 0.8224(6) 0.038(3) Uani 1 1 d .
H12E H 1.1439 0.1084 0.8483 0.046 Uiso 1 1 calc R
C131 C 0.9568(6) 0.1277(4) 0.6284(5) 0.027(2) Uani 1 1 d .
C132 C 0.8850(7) 0.1548(4) 0.6295(5) 0.028(2) Uani 1 1 d .
H13A H 0.8704 0.1526 0.6699 0.033 Uiso 1 1 calc R
C133 C 0.8344(7) 0.1852(4) 0.5721(6) 0.034(3) Uani 1 1 d .
H13B H 0.7853 0.2037 0.5729 0.041 Uiso 1 1 calc R
C134 C 0.8560(7) 0.1883(5) 0.5137(6) 0.036(3) Uani 1 1 d .
H13C H 0.8224 0.2097 0.4749 0.043 Uiso 1 1 calc R
C135 C 0.9256(7) 0.1607(5) 0.5106(6) 0.037(3) Uani 1 1 d .
H13D H 0.9389 0.1629 0.4697 0.044 Uiso 1 1 calc R
C136 C 0.9762(6) 0.1299(4) 0.5673(5) 0.029(2) Uani 1 1 d .
H13E H 1.0236 0.1104 0.5650 0.035 Uiso 1 1 calc R
C211 C 1.0106(6) 0.2083(4) 1.0229(5) 0.024(2) Uani 1 1 d .
C212 C 1.0281(7) 0.2598(4) 1.0354(6) 0.033(3) Uani 1 1 d .
H21A H 1.0630 0.2774 1.0153 0.039 Uiso 1 1 calc R
C213 C 0.9937(7) 0.2846(4) 1.0774(6) 0.036(3) Uani 1 1 d .
H21B H 1.0051 0.3199 1.0867 0.043 Uiso 1 1 calc R
C214 C 0.9438(7) 0.2595(4) 1.1057(6) 0.037(3) Uani 1 1 d .
H21C H 0.9191 0.2766 1.1344 0.045 Uiso 1 1 calc R
C215 C 0.9298(7) 0.2076(4) 1.0913(6) 0.035(3) Uani 1 1 d .
H21D H 0.8966 0.1894 1.1124 0.042 Uiso 1 1 calc R
C221 C 1.1660(6) 0.1527(4) 1.0297(5) 0.022(2) Uani 1 1 d .
C222 C 1.2214(7) 0.1833(4) 1.0865(6) 0.036(3) Uani 1 1 d .
H22A H 1.2004 0.2150 1.0959 0.043 Uiso 1 1 calc R
C223 C 1.3052(7) 0.1675(5) 1.1278(6) 0.043(3) Uani 1 1 d .
H22B H 1.3417 0.1886 1.1659 0.051 Uiso 1 1 calc R
C224 C 1.3389(8) 0.1218(5) 1.1160(6) 0.049(3) Uani 1 1 d .
H22C H 1.3976 0.1116 1.1455 0.059 Uiso 1 1 calc R
C225 C 1.2851(8) 0.0911(5) 1.0602(6) 0.050(3) Uani 1 1 d .
H22D H 1.3070 0.0596 1.0512 0.060 Uiso 1 1 calc R
C226 C 1.1991(8) 0.1066(5) 1.0173(6) 0.041(3) Uani 1 1 d .
H22E H 1.1626 0.0854 0.9793 0.049 Uiso 1 1 calc R
C231 C 1.0629(6) 0.2153(4) 0.9050(5) 0.024(2) Uani 1 1 d .
C232 C 0.9936(6) 0.2161(4) 0.8386(5) 0.028(2) Uani 1 1 d .
H23A H 0.9440 0.1944 0.8292 0.033 Uiso 1 1 calc R
C233 C 0.9956(7) 0.2479(4) 0.7857(6) 0.031(2) Uani 1 1 d .
H23B H 0.9482 0.2479 0.7399 0.038 Uiso 1 1 calc R
C234 C 1.0679(7) 0.2800(4) 0.8000(6) 0.035(3) Uani 1 1 d .
H23C H 1.0699 0.3021 0.7639 0.042 Uiso 1 1 calc R
C235 C 1.1356(7) 0.2800(5) 0.8654(6) 0.039(3) Uani 1 1 d .
H23D H 1.1842 0.3026 0.8752 0.047 Uiso 1 1 calc R
C236 C 1.1345(7) 0.2473(4) 0.9180(6) 0.032(2) Uani 1 1 d .
H23E H 1.1830 0.2467 0.9632 0.038 Uiso 1 1 calc R
C311 C 0.7343(8) 0.0625(5) 1.0216(6) 0.038(3) Uani 1 1 d .
C312 C 0.6700(9) 0.0423(7) 1.0406(8) 0.069(5) Uani 1 1 d .
H31A H 0.6093 0.0427 1.0089 0.083 Uiso 1 1 calc R
C313 C 0.6979(11) 0.0213(10) 1.1086(8) 0.114(9) Uani 1 1 d .
H31B H 0.6560 0.0063 1.1240 0.137 Uiso 1 1 calc R
C314 C 0.7865(11) 0.0222(9) 1.1534(8) 0.101(8) Uani 1 1 d .
H31C H 0.8066 0.0079 1.1998 0.121 Uiso 1 1 calc R
C315 C 0.8452(9) 0.0443(6) 1.1296(7) 0.055(4) Uani 1 1 d .
H31D H 0.9061 0.0457 1.1609 0.066 Uiso 1 1 calc R
C321 C 0.5923(7) 0.0759(5) 0.8825(5) 0.035(3) Uani 1 1 d .
C322 C 0.5237(7) 0.1059(5) 0.8811(7) 0.042(3) Uani 1 1 d .
H32A H 0.5356 0.1369 0.9072 0.051 Uiso 1 1 calc R
C323 C 0.4363(8) 0.0911(6) 0.8415(8) 0.051(3) Uani 1 1 d .
H32B H 0.3885 0.1113 0.8417 0.061 Uiso 1 1 calc R
C324 C 0.4198(8) 0.0469(6) 0.8021(6) 0.047(3) Uani 1 1 d .
H32C H 0.3603 0.0370 0.7745 0.056 Uiso 1 1 calc R
C325 C 0.4888(7) 0.0164(5) 0.8019(6) 0.041(3) Uani 1 1 d .
H32D H 0.4767 -0.0143 0.7752 0.049 Uiso 1 1 calc R
C326 C 0.5750(7) 0.0313(5) 0.8408(5) 0.033(3) Uani 1 1 d .
H32E H 0.6226 0.0116 0.8395 0.040 Uiso 1 1 calc R
C331 C 0.7170(7) 0.1611(5) 0.9510(7) 0.044(3) Uani 1 1 d .
C332 C 0.7460(8) 0.1897(5) 0.9063(7) 0.048(3) Uani 1 1 d .
H33A H 0.7603 0.1733 0.8709 0.058 Uiso 1 1 calc R
C333 C 0.7534(9) 0.2427(6) 0.9146(8) 0.060(4) Uani 1 1 d .
H33B H 0.7747 0.2629 0.8863 0.071 Uiso 1 1 calc R
C334 C 0.7294(10) 0.2642(7) 0.9641(10) 0.072(5) Uani 1 1 d .
H33C H 0.7329 0.3003 0.9683 0.086 Uiso 1 1 calc R
C335 C 0.7016(10) 0.2394(6) 1.0065(10) 0.072(5) Uani 1 1 d .
H33D H 0.6873 0.2571 1.0409 0.086 Uiso 1 1 calc R
C336 C 0.6930(10) 0.1840(7) 1.0001(9) 0.071(5) Uani 1 1 d .
H33E H 0.6714 0.1648 1.0291 0.086 Uiso 1 1 calc R
C411 C 0.6776(6) 0.0447(4) 0.5740(5) 0.019(2) Uani 1 1 d .
C412 C 0.6169(6) 0.0739(4) 0.5218(5) 0.021(2) Uani 1 1 d .
H41A H 0.5625 0.0829 0.5246 0.025 Uiso 1 1 calc R
C413 C 0.6355(6) 0.0900(4) 0.4649(5) 0.024(2) Uani 1 1 d .
H41B H 0.5940 0.1101 0.4280 0.028 Uiso 1 1 calc R
C414 C 0.7157(7) 0.0765(4) 0.4630(5) 0.031(2) Uani 1 1 d .
H41C H 0.7307 0.0875 0.4250 0.037 Uiso 1 1 calc R
C415 C 0.7731(7) 0.0469(4) 0.5169(5) 0.029(2) Uani 1 1 d .
H41D H 0.8268 0.0364 0.5140 0.035 Uiso 1 1 calc R
C421 C 0.5632(6) 0.0531(4) 0.6514(4) 0.019(2) Uani 1 1 d .
C422 C 0.5749(6) 0.0959(4) 0.6958(5) 0.0179(19) Uani 1 1 d .
H42A H 0.6327 0.1076 0.7249 0.022 Uiso 1 1 calc R
C423 C 0.4996(7) 0.1209(4) 0.6963(5) 0.026(2) Uani 1 1 d .
H42B H 0.5067 0.1492 0.7271 0.031 Uiso 1 1 calc R
C424 C 0.4161(7) 0.1048(4) 0.6528(5) 0.030(2) Uani 1 1 d .
H42C H 0.3660 0.1226 0.6530 0.035 Uiso 1 1 calc R
C425 C 0.4035(6) 0.0624(4) 0.6081(5) 0.027(2) Uani 1 1 d .
H42D H 0.3456 0.0515 0.5779 0.032 Uiso 1 1 calc R
C426 C 0.4777(6) 0.0370(4) 0.6090(5) 0.027(2) Uani 1 1 d .
H42E H 0.4700 0.0077 0.5799 0.032 Uiso 1 1 calc R
C431 C 0.6316(5) -0.0457(4) 0.6366(5) 0.019(2) Uani 1 1 d .
C432 C 0.5993(7) -0.0689(4) 0.6824(5) 0.031(2) Uani 1 1 d .
H43A H 0.5895 -0.0492 0.7175 0.037 Uiso 1 1 calc R
C433 C 0.5814(7) -0.1207(4) 0.6770(6) 0.031(2) Uani 1 1 d .
H43B H 0.5606 -0.1369 0.7089 0.037 Uiso 1 1 calc R
C434 C 0.5942(7) -0.1488(4) 0.6245(6) 0.031(2) Uani 1 1 d .
H43C H 0.5810 -0.1842 0.6197 0.037 Uiso 1 1 calc R
C435 C 0.6254(6) -0.1259(4) 0.5801(6) 0.029(2) Uani 1 1 d .
H43D H 0.6337 -0.1457 0.5444 0.034 Uiso 1 1 calc R
C436 C 0.6456(6) -0.0746(4) 0.5848(5) 0.020(2) Uani 1 1 d .
H43E H 0.6684 -0.0593 0.5536 0.024 Uiso 1 1 calc R
N1S N 0.8772(6) -0.0829(4) 0.7124(5) 0.039(2) Uani 1 1 d .
C1S C 0.8665(7) -0.1194(5) 0.7362(6) 0.036(3) Uani 1 1 d .
C2S C 0.8512(11) -0.1675(6) 0.7660(10) 0.087(6) Uani 1 1 d .
H2SA H 0.7991 -0.1846 0.7308 0.105 Uiso 1 1 calc R
H2SB H 0.8410 -0.1605 0.8091 0.105 Uiso 1 1 calc R
H2SC H 0.9032 -0.1896 0.7779 0.105 Uiso 1 1 calc R
B1 B 0.8410(9) -0.1085(6) 0.4974(7) 0.036(3) Uiso 1 1 d .
B2 B 0.7304(9) 0.1988(6) 0.7170(7) 0.036(3) Uiso 1 1 d .
B3 B 0.6405(10) 0.0954(6) 1.2654(9) 0.089(7) Uiso 1 1 d D
F11 F 0.8711(7) -0.0597(4) 0.4944(6) 0.099(3) Uiso 1 1 d .
F12 F 0.7774(7) -0.1089(4) 0.5228(5) 0.089(3) Uiso 1 1 d .
F13 F 0.8067(5) -0.1260(3) 0.4299(4) 0.0545(19) Uiso 1 1 d .
F14 F 0.9121(4) -0.1372(3) 0.5409(4) 0.0448(17) Uiso 1 1 d .
F21 F 0.7815(6) 0.2419(4) 0.7234(5) 0.075(2) Uiso 1 1 d .
F22 F 0.6974(5) 0.1826(3) 0.6464(5) 0.069(2) Uiso 1 1 d .
F23 F 0.6621(4) 0.2092(3) 0.7370(3) 0.0409(16) Uiso 1 1 d .
F24 F 0.7852(4) 0.1602(2) 0.7591(3) 0.0382(15) Uiso 1 1 d .
F31 F 0.6762(5) 0.0559(3) 1.2433(5) 0.074(2) Uiso 1 1 d D
F32 F 0.5738(7) 0.1169(5) 1.2114(6) 0.129(4) Uiso 1 1 d D
F33 F 0.7034(5) 0.1260(3) 1.3079(4) 0.071(2) Uiso 1 1 d D
F34 F 0.5975(12) 0.0735(7) 1.3066(10) 0.331(15) Uiso 1 1 d D
N2S N 0.9514(16) 0.3077(10) 0.4769(14) 0.161(9) Uiso 1 1 d .
C3S C 0.9847(12) 0.2999(8) 0.5365(11) 0.084(5) Uiso 1 1 d .
C4S C 1.0226(15) 0.2808(10) 0.6034(13) 0.126(8) Uiso 1 1 d .
H4SA H 1.0379 0.3089 0.6379 0.189 Uiso 1 1 calc R
H4SB H 1.0765 0.2620 0.6091 0.189 Uiso 1 1 calc R
H4SC H 0.9809 0.2578 0.6118 0.189 Uiso 1 1 calc R
C5S C 0.974(2) 0.1963(15) 1.315(2) 0.224(17) Uiso 1 1 d D
H5SA H 0.9677 0.1850 1.3590 0.269 Uiso 1 1 calc R
H5SB H 1.0197 0.1746 1.3092 0.269 Uiso 1 1 calc R
Cl1 Cl 1.014(2) 0.2626(16) 1.3279(19) 0.63(2) Uiso 1 1 d D
Cl2 Cl 0.864(2) 0.1852(12) 1.2361(16) 0.548(17) Uiso 1 1 d 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_1
_geom_angle_site_symmetry_3
C1 Au1 P1 177.8(2) . .
C1 Au1 Au2 48.6(2) . .
P1 Au1 Au2 130.90(7) . .
C1 Au1 Au4 47.7(2) . .
P1 Au1 Au4 134.05(6) . .
Au2 Au1 Au4 88.163(15) . .
C1 Au1 Ag2 97.4(2) . .
P1 Au1 Ag2 83.16(7) . .
Au2 Au1 Ag2 145.93(2) . .
Au4 Au1 Ag2 61.223(18) . .
C1 Au2 P2 174.8(2) . .
C1 Au2 Au1 49.2(2) . .
P2 Au2 Au1 125.63(7) . .
C1 Au2 Au3 49.6(2) . .
P2 Au2 Au3 134.13(7) . .
Au1 Au2 Au3 92.025(15) . .
C1 Au2 Ag1 101.8(2) . .
P2 Au2 Ag1 83.28(7) . .
Au1 Au2 Ag1 151.07(2) . .
Au3 Au2 Ag1 62.212(19) . .
C1 Au3 P3 177.5(2) . .
C1 Au3 Au4 48.7(2) . .
P3 Au3 Au4 133.59(7) . .
C1 Au3 Au2 47.9(2) . .
P3 Au3 Au2 129.71(8) . .
Au4 Au3 Au2 88.841(15) . .
C1 Au3 Ag1 98.1(2) . .
P3 Au3 Ag1 79.44(7) . .
Au4 Au3 Ag1 146.45(2) . .
Au2 Au3 Ag1 59.476(19) . .
C1 Au4 P4 179.0(3) . .
C1 Au4 Au3 49.9(2) . .
P4 Au4 Au3 130.45(6) . .
C1 Au4 Au1 47.8(2) . .
P4 Au4 Au1 132.46(6) . .
Au3 Au4 Au1 90.892(14) . .
C1 Au4 Ag2 96.7(2) . .
P4 Au4 Ag2 82.86(6) . .
Au3 Au4 Ag2 146.66(2) . .
Au1 Au4 Ag2 60.359(18) . .
N1 Ag1 N21 114.3(3) 3_757 .
N1 Ag1 N31 97.5(3) 3_757 .
N21 Ag1 N31 119.1(3) . .
N1 Ag1 Au2 96.1(2) 3_757 .
N21 Ag1 Au2 88.3(2) . .
N31 Ag1 Au2 140.2(2) . .
N1 Ag1 Au3 119.4(2) 3_757 .
N21 Ag1 Au3 118.1(2) . .
N31 Ag1 Au3 82.5(2) . .
Au2 Ag1 Au3 58.312(17) . .
N1S Ag2 N41 128.5(3) . .
N1S Ag2 N11 101.5(3) . .
N41 Ag2 N11 117.2(3) . .
N1S Ag2 Au1 107.9(3) . .
N41 Ag2 Au1 110.3(2) . .
N11 Ag2 Au1 81.2(2) . .
N1S Ag2 Au4 87.7(3) . .
N41 Ag2 Au4 84.1(2) . .
N11 Ag2 Au4 139.4(2) . .
Au1 Ag2 Au4 58.417(17) . .
C2 N1 Ag1 151.3(8) . 3_757
C2 C1 Au2 111.7(6) . .
C2 C1 Au4 112.1(7) . .
Au2 C1 Au4 136.1(5) . .
C2 C1 Au1 112.0(6) . .
Au2 C1 Au1 82.1(3) . .
Au4 C1 Au1 84.5(3) . .
C2 C1 Au3 108.2(6) . .
Au2 C1 Au3 82.5(3) . .
Au4 C1 Au3 81.3(3) . .
Au1 C1 Au3 139.7(5) . .
N1 C2 C1 177.9(11) . .
C131 P1 C121 105.7(5) . .
C131 P1 C111 104.9(5) . .
C121 P1 C111 105.6(5) . .
C131 P1 Au1 115.0(3) . .
C121 P1 Au1 114.9(4) . .
C111 P1 Au1 109.9(3) . .
C221 P2 C231 108.7(5) . .
C221 P2 C211 105.8(4) . .
C231 P2 C211 104.5(5) . .
C221 P2 Au2 112.2(3) . .
C231 P2 Au2 108.7(3) . .
C211 P2 Au2 116.5(3) . .
C321 P3 C311 105.0(5) . .
C321 P3 C331 109.3(5) . .
C311 P3 C331 106.2(6) . .
C321 P3 Au3 114.8(4) . .
C311 P3 Au3 109.7(4) . .
C331 P3 Au3 111.3(4) . .
C421 P4 C431 106.1(4) . .
C421 P4 C411 106.9(4) . .
C431 P4 C411 106.7(4) . .
C421 P4 Au4 115.0(3) . .
C431 P4 Au4 110.7(3) . .
C411 P4 Au4 111.0(3) . .
C115 N11 C111 116.9(9) . .
C115 N11 Ag2 116.4(7) . .
C111 N11 Ag2 126.7(7) . .
C215 N21 C211 116.6(9) . .
C215 N21 Ag1 118.1(8) . .
C211 N21 Ag1 125.2(7) . .
C311 N31 C315 117.7(10) . .
C311 N31 Ag1 124.0(7) . .
C315 N31 Ag1 118.3(8) . .
C415 N41 C411 116.9(8) . .
C415 N41 Ag2 116.3(6) . .
C411 N41 Ag2 126.5(6) . .
N11 C111 C112 124.1(9) . .
N11 C111 P1 114.1(7) . .
C112 C111 P1 121.7(8) . .
C113 C112 C111 117.7(10) . .
C114 C113 C112 118.6(10) . .
C113 C114 C115 120.0(11) . .
N11 C115 C114 122.7(11) . .
C126 C121 C122 119.7(11) . .
C126 C121 P1 117.6(9) . .
C122 C121 P1 122.8(9) . .
C121 C122 C123 119.5(13) . .
C124 C123 C122 120.8(13) . .
C123 C124 C125 120.1(12) . .
C124 C125 C126 119.6(13) . .
C121 C126 C125 120.3(12) . .
C132 C131 C136 119.4(9) . .
C132 C131 P1 119.4(8) . .
C136 C131 P1 121.1(8) . .
C131 C132 C133 120.4(9) . .
C134 C133 C132 119.5(10) . .
C135 C134 C133 121.2(10) . .
C134 C135 C136 120.1(10) . .
C135 C136 C131 119.5(9) . .
N21 C211 C212 122.9(10) . .
N21 C211 P2 114.9(7) . .
C212 C211 P2 122.2(8) . .
C213 C212 C211 118.2(11) . .
C214 C213 C212 120.9(11) . .
C213 C214 C215 117.5(11) . .
N21 C215 C214 123.8(11) . .
C226 C221 C222 118.4(9) . .
C226 C221 P2 117.8(7) . .
C222 C221 P2 123.8(8) . .
C223 C222 C221 120.0(11) . .
C222 C223 C224 122.2(11) . .
C223 C224 C225 118.6(11) . .
C224 C225 C226 120.1(12) . .
C221 C226 C225 120.8(11) . .
C232 C231 C236 119.1(10) . .
C232 C231 P2 117.2(8) . .
C236 C231 P2 123.7(8) . .
C233 C232 C231 120.8(10) . .
C232 C233 C234 119.3(10) . .
C235 C234 C233 120.3(11) . .
C234 C235 C236 120.4(11) . .
C231 C236 C235 120.2(10) . .
N31 C311 C312 124.4(11) . .
N31 C311 P3 113.6(8) . .
C312 C311 P3 122.0(10) . .
C311 C312 C313 117.0(13) . .
C314 C313 C312 119.6(14) . .
C315 C314 C313 118.8(13) . .
N31 C315 C314 122.5(13) . .
C322 C321 C326 120.0(11) . .
C322 C321 P3 122.3(10) . .
C326 C321 P3 117.7(8) . .
C321 C322 C323 120.2(13) . .
C324 C323 C322 119.4(12) . .
C323 C324 C325 121.0(12) . .
C326 C325 C324 119.3(13) . .
C325 C326 C321 119.9(11) . .
C336 C331 C332 121.3(14) . .
C336 C331 P3 122.8(12) . .
C332 C331 P3 115.8(10) . .
C333 C332 C331 119.1(14) . .
C334 C333 C332 117.9(16) . .
C335 C334 C333 125.2(18) . .
C334 C335 C336 118.9(16) . .
C331 C336 C335 117.4(16) . .
C412 C411 N41 122.4(9) . .
C412 C411 P4 123.0(7) . .
N41 C411 P4 114.5(7) . .
C411 C412 C413 119.4(9) . .
C414 C413 C412 118.8(9) . .
C415 C414 C413 118.7(9) . .
N41 C415 C414 123.7(10) . .
C426 C421 C422 119.2(9) . .
C426 C421 P4 122.7(8) . .
C422 C421 P4 118.1(7) . .
C421 C422 C423 119.0(8) . .
C424 C423 C422 120.5(10) . .
C423 C424 C425 121.1(9) . .
C426 C425 C424 118.3(9) . .
C425 C426 C421 121.8(10) . .
C432 C431 C436 120.0(9) . .
C432 C431 P4 116.6(8) . .
C436 C431 P4 123.2(7) . .
C433 C432 C431 120.1(10) . .
C434 C433 C432 119.3(10) . .
C435 C434 C433 120.1(10) . .
C434 C435 C436 122.2(10) . .
C435 C436 C431 118.3(9) . .
C1S N1S Ag2 169.0(10) . .
N1S C1S C2S 178.8(15) . .
F12 B1 F13 108.9(11) . .
F12 B1 F14 109.8(11) . .
F13 B1 F14 112.2(11) . .
F12 B1 F11 111.9(12) . .
F13 B1 F11 106.2(11) . .
F14 B1 F11 107.9(11) . .
F23 B2 F21 110.5(11) . .
F23 B2 F22 110.2(10) . .
F21 B2 F22 108.5(11) . .
F23 B2 F24 111.4(10) . .
F21 B2 F24 108.3(10) . .
F22 B2 F24 107.9(11) . .
F33 B3 F32 117.2(13) . .
F33 B3 F31 110.8(12) . .
F32 B3 F31 111.7(12) . .
F33 B3 F34 107.4(13) . .
F32 B3 F34 102.8(12) . .
F31 B3 F34 106.0(13) . .
N2S C3S C4S 169(3) . .
Cl1 C5S Cl2 115(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C1 2.135(9) .
Au1 P1 2.280(3) .
Au1 Au2 2.7918(5) .
Au1 Au4 2.8684(5) .
Au1 Ag2 2.9265(8) .
Au2 C1 2.115(9) .
Au2 P2 2.267(3) .
Au2 Au3 2.8244(5) .
Au2 Ag1 2.8593(8) .
Au3 C1 2.169(9) .
Au3 P3 2.258(3) .
Au3 Au4 2.8019(5) .
Au3 Ag1 2.9365(8) .
Au4 C1 2.131(8) .
Au4 P4 2.268(2) .
Au4 Ag2 2.9512(8) .
Ag1 N1 2.229(8) 3_757
Ag1 N21 2.267(9) .
Ag1 N31 2.309(9) .
Ag2 N1S 2.246(11) .
Ag2 N41 2.270(8) .
Ag2 N11 2.335(9) .
N1 C2 1.162(13) .
N1 Ag1 2.229(8) 3_757
C1 C2 1.410(14) .
P1 C131 1.794(10) .
P1 C121 1.820(11) .
P1 C111 1.846(10) .
P2 C221 1.807(9) .
P2 C231 1.811(10) .
P2 C211 1.829(10) .
P3 C321 1.822(11) .
P3 C311 1.827(11) .
P3 C331 1.828(13) .
P4 C421 1.794(10) .
P4 C431 1.824(10) .
P4 C411 1.837(10) .
N11 C115 1.328(14) .
N11 C111 1.331(13) .
N21 C215 1.336(13) .
N21 C211 1.351(13) .
N31 C311 1.329(14) .
N31 C315 1.341(14) .
N41 C415 1.340(12) .
N41 C411 1.368(11) .
C111 C112 1.397(13) .
C112 C113 1.379(15) .
C113 C114 1.360(16) .
C114 C115 1.388(15) .
C121 C126 1.372(15) .
C121 C122 1.384(16) .
C122 C123 1.397(17) .
C123 C124 1.37(2) .
C124 C125 1.370(19) .
C125 C126 1.409(16) .
C131 C132 1.389(14) .
C131 C136 1.412(13) .
C132 C133 1.389(14) .
C133 C134 1.381(15) .
C134 C135 1.376(15) .
C135 C136 1.386(14) .
C211 C212 1.383(14) .
C212 C213 1.371(15) .
C213 C214 1.353(16) .
C214 C215 1.394(16) .
C221 C226 1.391(15) .
C221 C222 1.408(13) .
C222 C223 1.363(15) .
C223 C224 1.384(17) .
C224 C225 1.388(17) .
C225 C226 1.396(16) .
C231 C232 1.381(13) .
C231 C236 1.382(14) .
C232 C233 1.380(15) .
C233 C234 1.390(15) .
C234 C235 1.358(15) .
C235 C236 1.384(15) .
C311 C312 1.371(17) .
C312 C313 1.394(19) .
C313 C314 1.38(2) .
C314 C315 1.37(2) .
C321 C322 1.368(16) .
C321 C326 1.410(16) .
C322 C323 1.395(18) .
C323 C324 1.376(19) .
C324 C325 1.391(18) .
C325 C326 1.376(15) .
C331 C336 1.359(19) .
C331 C332 1.407(18) .
C332 C333 1.399(19) .
C333 C334 1.35(2) .
C334 C335 1.31(2) .
C335 C336 1.46(2) .
C411 C412 1.367(13) .
C412 C413 1.386(13) .
C413 C414 1.383(14) .
C414 C415 1.371(15) .
C421 C426 1.391(13) .
C421 C422 1.407(13) .
C422 C423 1.407(13) .
C423 C424 1.372(14) .
C424 C425 1.401(15) .
C425 C426 1.386(14) .
C431 C432 1.390(14) .
C431 C436 1.397(13) .
C432 C433 1.387(15) .
C433 C434 1.387(15) .
C434 C435 1.353(15) .
C435 C436 1.380(14) .
N1S C1S 1.121(14) .
C1S C2S 1.467(19) .
B1 F12 1.343(16) .
B1 F13 1.348(15) .
B1 F14 1.376(15) .
B1 F11 1.383(17) .
B2 F23 1.370(14) .
B2 F21 1.384(16) .
B2 F22 1.392(15) .
B2 F24 1.399(15) .
B3 F33 1.325(15) .
B3 F32 1.332(15) .
B3 F31 1.354(15) .
B3 F34 1.422(16) .
N2S C3S 1.14(3) .
C3S C4S 1.35(3) .
C5S Cl1 1.84(3) .
C5S Cl2 1.90(3) .
