#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/28/4112854.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_4112854
loop_
_publ_author_name
'Qiao-Hua Wei'
'Li-Yi Zhang'
'Gang-Qiang Yin'
'Lin-Xi Shi'
'Zhong-Ning Chen'
_publ_section_title
;
 Luminescent Heteronuclear AuI5AgI8 Complexes of {1,2,3-C6(C6H4R-4)3}3- (R
 = H, CH3, But) by Cyclotrimerization of Arylacetylides
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9940
_journal_page_last               9941
_journal_paper_doi               10.1021/ja047302b
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C90 H69 Ag4 Au2.5 F9 P5.5'
_chemical_formula_weight         2415.68
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 94.9830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.3783(8)
_cell_length_b                   20.7597(5)
_cell_length_c                   31.9587(9)
_cell_measurement_reflns_used    5489
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      1.22
_cell_volume                     18756.5(9)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0712
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            29671
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.22
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    4.866
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  .6474
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_description       prism
_exptl_crystal_F_000             9264
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .24
_refine_diff_density_max         1.759
_refine_diff_density_min         -2.684
_refine_diff_density_rms         0.476
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.236
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     986
_refine_ls_number_reflns         16589
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.236
_refine_ls_R_factor_all          0.1240
_refine_ls_R_factor_gt           0.0692
_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)+(0.0625P)²+542.5748P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1609
_refine_ls_wR_factor_ref         0.2022
_reflns_number_gt                11274
_reflns_number_total             16589
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja047302bsi20040627_074952.cif
_cod_data_source_block           1(PF6)3
_cod_original_formula_sum        'C90 H69 Ag4 Au2.50 F9 P5.50'
_cod_database_code               4112854
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.0000 0.01189(4) 0.7500 0.03313(19) Uani 1 2 d S
Au2 Au 0.07325(2) 0.08954(3) 0.688902(18) 0.03919(16) Uani 1 1 d .
Au3 Au -0.10824(2) 0.01620(3) 0.71858(2) 0.05013(19) Uani 1 1 d .
Ag1 Ag -0.02487(4) 0.06461(7) 0.66844(4) 0.0490(3) Uani 1 1 d .
Ag2 Ag 0.12039(4) 0.15265(6) 0.75538(4) 0.0489(3) Uani 1 1 d .
Ag3 Ag -0.05313(5) -0.05951(6) 0.80842(4) 0.0486(3) Uani 1 1 d .
Ag4 Ag -0.17125(4) 0.03484(6) 0.78477(4) 0.0465(3) Uani 1 1 d .
P1 P -0.01626(15) 0.0416(2) 0.59470(12) 0.0460(10) Uani 1 1 d .
P2 P 0.20042(15) 0.19113(19) 0.76064(13) 0.0416(9) Uani 1 1 d .
P3 P -0.01935(15) -0.0925(2) 0.87754(12) 0.0453(10) Uani 1 1 d .
P4 P -0.23908(14) 0.0544(2) 0.73633(13) 0.0434(10) Uani 1 1 d .
P5 P 0.2193(3) 0.3593(4) 0.0532(2) 0.092(2) Uani 1 1 d D
F1 F 0.1776(5) 0.3730(9) 0.0810(5) 0.143(6) Uani 1 1 d D
F2 F 0.2546(6) 0.3678(11) 0.0941(5) 0.151(7) Uani 1 1 d D
F3 F 0.2251(7) 0.4328(8) 0.0451(5) 0.142(6) Uani 1 1 d D
F4 F 0.1854(7) 0.3529(11) 0.0140(5) 0.165(8) Uani 1 1 d .
F5 F 0.2623(6) 0.3463(10) 0.0272(5) 0.147(7) Uani 1 1 d .
F6 F 0.2149(9) 0.2858(8) 0.0625(7) 0.197(10) Uani 1 1 d .
P6 P 0.2500 0.2500 0.5000 0.42(2) Uiso 1 2 d SD
F8 F 0.286(2) 0.209(3) 0.526(2) 0.54(4) Uiso 1 1 d D
F7 F 0.2057(16) 0.221(3) 0.5195(19) 0.46(3) Uiso 1 1 d D
F9 F 0.246(3) 0.305(3) 0.532(2) 0.53(4) Uiso 1 1 d D
C3 C 0.2375(5) 0.1326(7) 0.7913(5) 0.042(4) Uani 1 1 d .
H3A H 0.2252 0.1262 0.8184 0.051 Uiso 1 1 calc R
H3B H 0.2694 0.1494 0.7962 0.051 Uiso 1 1 calc R
C5 C -0.0215(6) -0.0285(8) 0.9154(4) 0.050(4) Uani 1 1 d .
H5A H -0.0118 -0.0455 0.9431 0.060 Uiso 1 1 calc R
H5B H -0.0540 -0.0139 0.9156 0.060 Uiso 1 1 calc R
C10 C -0.1191(6) 0.0411(8) 0.8446(5) 0.049(4) Uani 1 1 d .
C11 C -0.1515(5) 0.0213(8) 0.8645(5) 0.045(4) Uani 1 1 d .
C12 C -0.1862(6) 0.0035(11) 0.8921(5) 0.060(5) Uani 1 1 d .
C13 C -0.2157(8) 0.0491(13) 0.9063(7) 0.090(7) Uani 1 1 d .
H13A H -0.2127 0.0919 0.8983 0.108 Uiso 1 1 calc R
C14 C -0.2502(11) 0.031(2) 0.9328(8) 0.135(13) Uani 1 1 d .
H14A H -0.2704 0.0625 0.9424 0.163 Uiso 1 1 calc R
C15 C -0.2544(9) -0.031(2) 0.9445(8) 0.132(16) Uani 1 1 d .
H15A H -0.2776 -0.0430 0.9618 0.158 Uiso 1 1 calc R
C16 C -0.2244(13) -0.0755(18) 0.9307(7) 0.130(13) Uani 1 1 d .
H16A H -0.2265 -0.1179 0.9396 0.156 Uiso 1 1 calc R
C17 C -0.1916(8) -0.0598(12) 0.9043(6) 0.079(6) Uani 1 1 d .
H17A H -0.1726 -0.0917 0.8943 0.094 Uiso 1 1 calc R
C20 C 0.0000 -0.0862(10) 0.7500 0.038(5) Uani 1 2 d S
C21 C 0.0000 -0.1457(12) 0.7500 0.046(5) Uani 1 2 d S
C22 C 0.0000 -0.2139(10) 0.7500 0.050(6) Uani 1 2 d S
C23 C 0.0167(8) -0.2484(10) 0.7852(7) 0.082(6) Uani 1 1 d .
H23A H 0.0291 -0.2268 0.8091 0.098 Uiso 1 1 calc R
C24 C 0.0149(11) -0.3155(11) 0.7851(10) 0.117(11) Uani 1 1 d .
H24A H 0.0241 -0.3386 0.8094 0.141 Uiso 1 1 calc R
C25 C 0.0000 -0.346(2) 0.7500 0.129(18) Uani 1 2 d S
H25A H 0.0000 -0.3908 0.7500 0.155 Uiso 1 2 calc SR
C30 C -0.1200(6) -0.0633(9) 0.7532(5) 0.049(4) Uani 1 1 d .
C31 C -0.1266(5) -0.1118(8) 0.7725(5) 0.045(4) Uani 1 1 d .
C32 C -0.1369(6) -0.1723(9) 0.7912(5) 0.052(4) Uani 1 1 d .
C33 C -0.1675(8) -0.1779(12) 0.8231(6) 0.079(6) Uani 1 1 d .
H33A H -0.1850 -0.1425 0.8305 0.095 Uiso 1 1 calc R
C34 C -0.1717(9) -0.2349(16) 0.8432(7) 0.096(9) Uani 1 1 d .
H34A H -0.1910 -0.2370 0.8652 0.115 Uiso 1 1 calc R
C35 C -0.1492(11) -0.2884(15) 0.8327(10) 0.115(12) Uani 1 1 d .
H35A H -0.1526 -0.3272 0.8466 0.138 Uiso 1 1 calc R
C36 C -0.1211(8) -0.2830(10) 0.8008(11) 0.106(10) Uani 1 1 d .
H36A H -0.1055 -0.3197 0.7926 0.128 Uiso 1 1 calc R
C37 C -0.1142(6) -0.2263(10) 0.7794(8) 0.075(6) Uani 1 1 d .
H37A H -0.0947 -0.2251 0.7576 0.090 Uiso 1 1 calc R
C40 C -0.1047(6) 0.0951(9) 0.6817(5) 0.050(4) Uani 1 1 d .
C41 C -0.1037(6) 0.1397(9) 0.6578(5) 0.056(5) Uani 1 1 d .
C42 C -0.1057(7) 0.1888(9) 0.6259(5) 0.057(5) Uani 1 1 d .
C43 C -0.0746(10) 0.2391(12) 0.6285(8) 0.105(9) Uani 1 1 d .
H43A H -0.0516 0.2407 0.6509 0.126 Uiso 1 1 calc R
C44 C -0.0762(10) 0.2864(13) 0.5995(10) 0.118(10) Uani 1 1 d .
H44A H -0.0553 0.3210 0.6021 0.142 Uiso 1 1 calc R
C45 C -0.1092(12) 0.2815(15) 0.5668(8) 0.114(10) Uani 1 1 d .
H45A H -0.1099 0.3132 0.5462 0.137 Uiso 1 1 calc R
C46 C -0.1407(10) 0.2344(13) 0.5621(8) 0.090(7) Uani 1 1 d .
H46A H -0.1635 0.2342 0.5394 0.108 Uiso 1 1 calc R
C47 C -0.1392(7) 0.1859(10) 0.5915(5) 0.066(5) Uani 1 1 d .
H47A H -0.1603 0.1517 0.5884 0.079 Uiso 1 1 calc R
C49 C 0.0000 0.1088(9) 0.7500 0.033(4) Uani 1 2 d S
C50 C 0.0300(5) 0.1440(7) 0.7248(4) 0.036(3) Uani 1 1 d .
C51 C 0.0294(5) 0.2127(7) 0.7240(5) 0.041(4) Uani 1 1 d .
C52 C 0.0000 0.2456(9) 0.7500 0.039(5) Uani 1 2 d S
C53 C 0.0000 0.3174(12) 0.7500 0.053(6) Uani 1 2 d S
C54 C 0.0166(8) 0.3515(9) 0.7851(7) 0.078(6) Uani 1 1 d .
H54A H 0.0280 0.3302 0.8095 0.094 Uiso 1 1 calc R
C55 C 0.0160(11) 0.4205(12) 0.7833(10) 0.111(9) Uani 1 1 d .
H55A H 0.0275 0.4438 0.8069 0.133 Uiso 1 1 calc R
C56 C 0.0000 0.4514(16) 0.7500 0.122(16) Uani 1 2 d S
H56A H 0.0000 0.4962 0.7500 0.147 Uiso 1 2 calc SR
C61 C 0.0592(5) 0.2491(7) 0.6970(5) 0.039(4) Uani 1 1 d .
C62 C 0.0561(6) 0.2401(8) 0.6537(6) 0.058(5) Uani 1 1 d .
H62A H 0.0361 0.2087 0.6413 0.069 Uiso 1 1 calc R
C63 C 0.0834(9) 0.2788(12) 0.6287(7) 0.091(7) Uani 1 1 d .
H63A H 0.0808 0.2727 0.5997 0.109 Uiso 1 1 calc R
C64 C 0.1127(8) 0.3236(11) 0.6453(8) 0.078(6) Uani 1 1 d .
H64A H 0.1300 0.3484 0.6278 0.094 Uiso 1 1 calc R
C65 C 0.1179(7) 0.3337(9) 0.6873(7) 0.071(6) Uani 1 1 d .
H65A H 0.1383 0.3653 0.6989 0.086 Uiso 1 1 calc R
C66 C 0.0916(6) 0.2949(8) 0.7127(6) 0.057(4) Uani 1 1 d .
H66A H 0.0961 0.3002 0.7417 0.068 Uiso 1 1 calc R
C101 C 0.0085(6) 0.1062(9) 0.5650(5) 0.057(5) Uani 1 1 d .
C102 C -0.0204(7) 0.1515(9) 0.5436(6) 0.064(5) Uani 1 1 d .
H10A H -0.0531 0.1488 0.5438 0.077 Uiso 1 1 calc R
C103 C -0.0002(9) 0.2011(10) 0.5217(6) 0.079(6) Uani 1 1 d .
H10B H -0.0196 0.2300 0.5061 0.095 Uiso 1 1 calc R
C104 C 0.0470(9) 0.2077(11) 0.5228(7) 0.080(6) Uani 1 1 d .
H10C H 0.0598 0.2422 0.5091 0.096 Uiso 1 1 calc R
C105 C 0.0760(8) 0.1650(11) 0.5436(6) 0.078(6) Uani 1 1 d .
H10D H 0.1086 0.1684 0.5433 0.093 Uiso 1 1 calc R
C106 C 0.0560(7) 0.1156(10) 0.5655(6) 0.070(5) Uani 1 1 d .
H10E H 0.0761 0.0877 0.5813 0.084 Uiso 1 1 calc R
C111 C -0.0725(7) 0.0236(9) 0.5658(6) 0.062(5) Uani 1 1 d .
C112 C -0.1123(6) 0.0184(9) 0.5854(5) 0.058(5) Uani 1 1 d .
H11A H -0.1107 0.0249 0.6143 0.070 Uiso 1 1 calc R
C113 C -0.1556(7) 0.0036(10) 0.5643(6) 0.071(6) Uani 1 1 d .
H11B H -0.1826 0.0010 0.5787 0.086 Uiso 1 1 calc R
C114 C -0.1584(9) -0.0073(13) 0.5211(7) 0.097(8) Uani 1 1 d .
H11C H -0.1873 -0.0172 0.5064 0.117 Uiso 1 1 calc R
C115 C -0.1191(9) -0.0035(13) 0.5010(7) 0.095(8) Uani 1 1 d .
H11D H -0.1210 -0.0105 0.4722 0.114 Uiso 1 1 calc R
C116 C -0.0754(7) 0.0107(11) 0.5221(5) 0.075(6) Uani 1 1 d .
H11E H -0.0483 0.0118 0.5077 0.090 Uiso 1 1 calc R
C301 C 0.2304(6) 0.2055(7) 0.7137(5) 0.045(4) Uani 1 1 d .
C302 C 0.2779(7) 0.2161(8) 0.7156(7) 0.068(6) Uani 1 1 d .
H30A H 0.2955 0.2187 0.7415 0.082 Uiso 1 1 calc R
C303 C 0.2996(9) 0.2228(9) 0.6796(9) 0.081(7) Uani 1 1 d .
H30B H 0.3321 0.2289 0.6810 0.097 Uiso 1 1 calc R
C304 C 0.2741(12) 0.2209(11) 0.6414(10) 0.104(10) Uani 1 1 d .
H30C H 0.2896 0.2250 0.6171 0.125 Uiso 1 1 calc R
C305 C 0.2277(10) 0.2134(9) 0.6384(6) 0.081(7) Uani 1 1 d .
H30D H 0.2105 0.2137 0.6123 0.097 Uiso 1 1 calc R
C306 C 0.2042(7) 0.2048(8) 0.6755(5) 0.057(5) Uani 1 1 d .
H30E H 0.1716 0.1988 0.6740 0.069 Uiso 1 1 calc R
C311 C 0.2067(6) 0.2646(8) 0.7915(5) 0.050(4) Uani 1 1 d .
C312 C 0.2043(7) 0.2632(9) 0.8345(6) 0.066(5) Uani 1 1 d .
H31A H 0.2026 0.2239 0.8482 0.080 Uiso 1 1 calc R
C313 C 0.2043(9) 0.3190(11) 0.8568(7) 0.084(7) Uani 1 1 d .
H31B H 0.2046 0.3170 0.8859 0.101 Uiso 1 1 calc R
C314 C 0.2039(8) 0.3773(10) 0.8380(7) 0.079(6) Uani 1 1 d .
H31C H 0.2033 0.4151 0.8536 0.095 Uiso 1 1 calc R
C315 C 0.2045(9) 0.3791(9) 0.7952(8) 0.089(7) Uani 1 1 d .
H31D H 0.2035 0.4186 0.7815 0.106 Uiso 1 1 calc R
C316 C 0.2064(8) 0.3245(8) 0.7727(6) 0.070(6) Uani 1 1 d .
H31E H 0.2076 0.3272 0.7437 0.084 Uiso 1 1 calc R
C501 C 0.0418(6) -0.1184(8) 0.8830(4) 0.045(4) Uani 1 1 d .
C502 C 0.0630(6) -0.1402(9) 0.9205(5) 0.055(4) Uani 1 1 d .
H50A H 0.0446 -0.1447 0.9431 0.066 Uiso 1 1 calc R
C503 C 0.1104(7) -0.1556(10) 0.9263(6) 0.069(5) Uani 1 1 d .
H50B H 0.1236 -0.1690 0.9525 0.083 Uiso 1 1 calc R
C504 C 0.1381(7) -0.1510(9) 0.8930(6) 0.067(5) Uani 1 1 d .
H50C H 0.1700 -0.1622 0.8961 0.081 Uiso 1 1 calc R
C505 C 0.1171(6) -0.1291(10) 0.8541(5) 0.064(5) Uani 1 1 d .
H50D H 0.1349 -0.1256 0.8311 0.077 Uiso 1 1 calc R
C506 C 0.0700(6) -0.1128(8) 0.8505(5) 0.053(4) Uani 1 1 d .
H50E H 0.0567 -0.0972 0.8248 0.064 Uiso 1 1 calc R
C511 C -0.0491(7) -0.1576(9) 0.9035(5) 0.059(5) Uani 1 1 d .
C512 C -0.0841(7) -0.1449(11) 0.9299(6) 0.072(6) Uani 1 1 d .
H51A H -0.0916 -0.1025 0.9359 0.086 Uiso 1 1 calc R
C513 C -0.1078(10) -0.1943(17) 0.9472(8) 0.105(9) Uani 1 1 d .
H51B H -0.1316 -0.1855 0.9646 0.126 Uiso 1 1 calc R
C514 C -0.0966(11) -0.2543(18) 0.9390(9) 0.112(11) Uani 1 1 d .
H51C H -0.1131 -0.2874 0.9508 0.134 Uiso 1 1 calc R
C515 C -0.0618(12) -0.2698(12) 0.9140(9) 0.110(10) Uani 1 1 d .
H51D H -0.0535 -0.3126 0.9099 0.132 Uiso 1 1 calc R
C516 C -0.0382(10) -0.2190(11) 0.8942(7) 0.095(8) Uani 1 1 d .
H51E H -0.0160 -0.2279 0.8753 0.114 Uiso 1 1 calc R
C701 C -0.2942(6) 0.0548(8) 0.7611(6) 0.057(5) Uani 1 1 d .
C702 C -0.3360(8) 0.0472(13) 0.7386(8) 0.093(7) Uani 1 1 d .
H70A H -0.3373 0.0413 0.7096 0.112 Uiso 1 1 calc R
C703 C -0.3784(8) 0.0484(17) 0.7596(11) 0.133(12) Uani 1 1 d .
H70B H -0.4080 0.0489 0.7446 0.159 Uiso 1 1 calc R
C704 C -0.3738(10) 0.0489(13) 0.8031(11) 0.113(10) Uani 1 1 d .
H70C H -0.4008 0.0446 0.8175 0.136 Uiso 1 1 calc R
C705 C -0.3329(10) 0.0550(11) 0.8245(9) 0.093(7) Uani 1 1 d .
H70D H -0.3310 0.0587 0.8536 0.111 Uiso 1 1 calc R
C706 C -0.2924(7) 0.0560(8) 0.8037(6) 0.061(5) Uani 1 1 d .
H70E H -0.2631 0.0576 0.8192 0.073 Uiso 1 1 calc R
C711 C -0.2491(5) -0.0026(7) 0.6937(5) 0.043(4) Uani 1 1 d .
C712 C -0.2672(8) 0.0120(9) 0.6549(6) 0.073(6) Uani 1 1 d .
H71A H -0.2743 0.0547 0.6482 0.088 Uiso 1 1 calc R
C713 C -0.2757(8) -0.0352(10) 0.6245(6) 0.080(7) Uani 1 1 d .
H71B H -0.2888 -0.0233 0.5979 0.096 Uiso 1 1 calc R
C714 C -0.2654(9) -0.0980(11) 0.6323(7) 0.087(7) Uani 1 1 d .
H71C H -0.2711 -0.1291 0.6115 0.104 Uiso 1 1 calc R
C715 C -0.2466(8) -0.1140(10) 0.6711(7) 0.074(6) Uani 1 1 d .
H71D H -0.2386 -0.1566 0.6772 0.089 Uiso 1 1 calc R
C716 C -0.2389(6) -0.0664(8) 0.7024(6) 0.060(5) Uani 1 1 d .
H71E H -0.2268 -0.0782 0.7292 0.072 Uiso 1 1 calc R
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'
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
C49 Au1 C20 180.000(6) . .
C49 Au1 Ag1 67.48(3) . 2_556
C20 Au1 Ag1 112.52(3) . 2_556
C49 Au1 Ag1 67.48(3) . .
C20 Au1 Ag1 112.52(3) . .
Ag1 Au1 Ag1 134.97(6) 2_556 .
C49 Au1 Ag3 120.67(3) . .
C20 Au1 Ag3 59.33(3) . .
Ag1 Au1 Ag3 73.16(4) 2_556 .
Ag1 Au1 Ag3 132.88(3) . .
C49 Au1 Ag3 120.67(3) . 2_556
C20 Au1 Ag3 59.33(3) . 2_556
Ag1 Au1 Ag3 132.88(3) 2_556 2_556
Ag1 Au1 Ag3 73.16(4) . 2_556
Ag3 Au1 Ag3 118.67(6) . 2_556
C49 Au1 Au3 88.369(19) . .
C20 Au1 Au3 91.631(19) . .
Ag1 Au1 Au3 115.89(3) 2_556 .
Ag1 Au1 Au3 62.71(3) . .
Ag3 Au1 Au3 70.93(3) . .
Ag3 Au1 Au3 110.84(3) 2_556 .
C49 Au1 Au3 88.369(19) . 2_556
C20 Au1 Au3 91.631(19) . 2_556
Ag1 Au1 Au3 62.71(3) 2_556 2_556
Ag1 Au1 Au3 115.89(3) . 2_556
Ag3 Au1 Au3 110.84(3) . 2_556
Ag3 Au1 Au3 70.93(3) 2_556 2_556
Au3 Au1 Au3 176.74(4) . 2_556
C10 Au2 C50 175.8(6) 2_556 .
C10 Au2 Ag2 110.7(4) 2_556 .
C50 Au2 Ag2 65.6(4) . .
C10 Au2 Ag1 116.7(4) 2_556 .
C50 Au2 Ag1 67.3(4) . .
Ag2 Au2 Ag1 131.68(4) . .
C10 Au2 Ag4 49.4(5) 2_556 2_556
C50 Au2 Ag4 128.0(4) . 2_556
Ag2 Au2 Ag4 65.98(4) . 2_556
Ag1 Au2 Ag4 147.51(4) . 2_556
C10 Au2 Ag3 69.7(5) 2_556 2_556
C50 Au2 Ag3 113.7(4) . 2_556
Ag2 Au2 Ag3 121.71(4) . 2_556
Ag1 Au2 Ag3 69.65(4) . 2_556
Ag4 Au2 Ag3 77.88(4) 2_556 2_556
C40 Au3 C30 173.2(7) . .
C40 Au3 Ag4 112.4(4) . .
C30 Au3 Ag4 64.6(4) . .
C40 Au3 Ag2 53.6(4) . 2_556
C30 Au3 Ag2 126.3(4) . 2_556
Ag4 Au3 Ag2 65.01(4) . 2_556
C40 Au3 Ag1 50.6(4) . .
C30 Au3 Ag1 134.9(5) . .
Ag4 Au3 Ag1 150.08(4) . .
Ag2 Au3 Ag1 87.07(4) 2_556 .
C40 Au3 Au1 96.4(5) . .
C30 Au3 Au1 90.3(5) . .
Ag4 Au3 Au1 114.56(3) . .
Ag2 Au3 Au1 94.09(3) 2_556 .
Ag1 Au3 Au1 54.10(2) . .
C40 Ag1 P1 113.2(4) . .
C40 Ag1 Au2 145.2(4) . .
P1 Ag1 Au2 94.56(11) . .
C40 Ag1 Au1 95.8(4) . .
P1 Ag1 Au1 140.27(12) . .
Au2 Ag1 Au1 72.64(3) . .
C40 Ag1 Au3 40.2(4) . .
P1 Ag1 Au3 125.07(11) . .
Au2 Ag1 Au3 134.91(4) . .
Au1 Ag1 Au3 63.18(3) . .
P2 Ag2 C40 110.4(4) . 2_556
P2 Ag2 C50 157.1(3) . .
C40 Ag2 C50 91.8(5) 2_556 .
P2 Ag2 Au2 127.46(11) . .
C40 Ag2 Au2 107.2(4) 2_556 .
C50 Ag2 Au2 45.2(3) . .
P2 Ag2 Au3 115.37(11) . 2_556
C40 Ag2 Au3 42.5(4) 2_556 2_556
C50 Ag2 Au3 84.7(3) . 2_556
Au2 Ag2 Au3 72.66(3) . 2_556
P2 Ag2 Ag4 79.84(11) . 2_556
C40 Ag2 Ag4 94.5(4) 2_556 2_556
C50 Ag2 Ag4 104.9(3) . 2_556
Au2 Ag2 Ag4 61.72(3) . 2_556
Au3 Ag2 Ag4 56.44(3) 2_556 2_556
P3 Ag3 C30 148.9(4) . .
P3 Ag3 C31 122.4(4) . .
C30 Ag3 C31 27.7(5) . .
P3 Ag3 C20 113.1(2) . .
C30 Ag3 C20 86.4(4) . .
C31 Ag3 C20 95.2(4) . .
P3 Ag3 Au1 122.83(11) . .
C30 Ag3 Au1 88.1(4) . .
C31 Ag3 Au1 112.3(4) . .
C20 Ag3 Au1 43.1(5) . .
P3 Ag3 Au2 108.07(11) . 2_556
C30 Ag3 Au2 85.5(4) . 2_556
C31 Ag3 Au2 106.8(4) . 2_556
C20 Ag3 Au2 110.6(5) . 2_556
Au1 Ag3 Au2 67.77(3) . 2_556
C10 Ag4 P4 160.5(4) . .
C10 Ag4 C11 28.6(5) . .
P4 Ag4 C11 138.6(4) . .
C10 Ag4 Au3 102.6(4) . .
P4 Ag4 Au3 93.59(11) . .
C11 Ag4 Au3 127.5(4) . .
C10 Ag4 Au2 41.5(4) . 2_556
P4 Ag4 Au2 140.87(11) . 2_556
C11 Ag4 Au2 69.7(3) . 2_556
Au3 Ag4 Au2 69.36(3) . 2_556
C10 Ag4 Ag2 90.6(4) . 2_556
P4 Ag4 Ag2 88.63(11) . 2_556
C11 Ag4 Ag2 114.7(3) . 2_556
Au3 Ag4 Ag2 58.54(4) . 2_556
Au2 Ag4 Ag2 52.29(3) 2_556 2_556
C111 P1 C101 104.4(8) . .
C111 P1 C5 104.3(8) . 2_556
C101 P1 C5 103.4(8) . 2_556
C111 P1 Ag1 112.0(6) . .
C101 P1 Ag1 115.8(6) . .
C5 P1 Ag1 115.5(5) 2_556 .
C301 P2 C311 106.3(7) . .
C301 P2 C3 105.2(7) . .
C311 P2 C3 103.9(7) . .
C301 P2 Ag2 120.4(6) . .
C311 P2 Ag2 111.5(6) . .
C3 P2 Ag2 108.2(5) . .
C5 P3 C501 104.1(7) . .
C5 P3 C511 101.3(8) . .
C501 P3 C511 102.2(8) . .
C5 P3 Ag3 111.7(5) . .
C501 P3 Ag3 118.1(5) . .
C511 P3 Ag3 117.4(5) . .
C711 P4 C701 104.3(8) . .
C711 P4 C3 102.9(7) . 2_556
C701 P4 C3 105.2(8) . 2_556
C711 P4 Ag4 116.1(5) . .
C701 P4 Ag4 113.2(6) . .
C3 P4 Ag4 114.0(5) 2_556 .
F4 P5 F3 91.0(12) . .
F4 P5 F5 90.7(11) . .
F3 P5 F5 88.8(10) . .
F4 P5 F6 91.0(13) . .
F3 P5 F6 178.0(14) . .
F5 P5 F6 90.7(12) . .
F4 P5 F1 91.7(11) . .
F3 P5 F1 90.7(10) . .
F5 P5 F1 177.6(11) . .
F6 P5 F1 89.7(11) . .
F4 P5 F2 178.5(13) . .
F3 P5 F2 87.6(11) . .
F5 P5 F2 89.5(10) . .
F6 P5 F2 90.5(13) . .
F1 P5 F2 88.2(9) . .
F8 P6 F8 180(5) 7_556 .
F8 P6 F9 98(2) 7_556 7_556
F8 P6 F9 82(2) . 7_556
F8 P6 F9 82(2) 7_556 .
F8 P6 F9 98(2) . .
F9 P6 F9 180(3) 7_556 .
F8 P6 F7 84.7(19) 7_556 .
F8 P6 F7 95.3(19) . .
F9 P6 F7 95.0(18) 7_556 .
F9 P6 F7 85.0(18) . .
F8 P6 F7 95.3(19) 7_556 7_556
F8 P6 F7 84.7(19) . 7_556
F9 P6 F7 85.0(18) 7_556 7_556
F9 P6 F7 95.0(18) . 7_556
F7 P6 F7 180(3) . 7_556
P2 C3 P4 111.2(8) . 2_556
P2 C3 H3A 109.4 . .
P4 C3 H3A 109.4 2_556 .
P2 C3 H3B 109.4 . .
P4 C3 H3B 109.4 2_556 .
H3A C3 H3B 108.0 . .
P3 C5 P1 114.0(8) . 2_556
P3 C5 H5A 108.8 . .
P1 C5 H5A 108.8 2_556 .
P3 C5 H5B 108.8 . .
P1 C5 H5B 108.8 2_556 .
H5A C5 H5B 107.6 . .
C11 C10 Au2 169.0(15) . 2_556
C11 C10 Ag4 87.4(11) . .
Au2 C10 Ag4 89.2(6) 2_556 .
C10 C11 C12 172.2(16) . .
C10 C11 Ag4 64.0(10) . .
C12 C11 Ag4 122.6(10) . .
C13 C12 C17 118.5(19) . .
C13 C12 C11 120(2) . .
C17 C12 C11 121(2) . .
C12 C13 C14 120(3) . .
C12 C13 H13A 120.0 . .
C14 C13 H13A 120.0 . .
C15 C14 C13 120(3) . .
C15 C14 H14A 120.0 . .
C13 C14 H14A 120.0 . .
C14 C15 C16 119(2) . .
C14 C15 H15A 120.3 . .
C16 C15 H15A 120.3 . .
C17 C16 C15 122(3) . .
C17 C16 H16A 119.2 . .
C15 C16 H16A 119.2 . .
C16 C17 C12 120(3) . .
C16 C17 H17A 119.8 . .
C12 C17 H17A 119.8 . .
C21 C20 Au1 180.000(4) . .
C21 C20 Ag3 102.5(5) . .
Au1 C20 Ag3 77.5(5) . .
C21 C20 Ag3 102.5(5) . 2_556
Au1 C20 Ag3 77.5(5) . 2_556
Ag3 C20 Ag3 155.0(9) . 2_556
C20 C21 C22 180.000(8) . .
C23 C22 C23 117(3) 2_556 .
C23 C22 C21 121.3(13) 2_556 .
C23 C22 C21 121.3(13) . .
C22 C23 C24 121(3) . .
C22 C23 H23A 119.7 . .
C24 C23 H23A 119.7 . .
C25 C24 C23 119(3) . .
C25 C24 H24A 120.4 . .
C23 C24 H24A 120.4 . .
C24 C25 C24 123(4) 2_556 .
C24 C25 H25A 118.6 2_556 .
C24 C25 H25A 118.6 . .
C31 C30 Au3 177.6(14) . .
C31 C30 Ag3 78.8(11) . .
Au3 C30 Ag3 102.1(7) . .
C30 C31 C32 173.7(18) . .
C30 C31 Ag3 73.5(11) . .
C32 C31 Ag3 112.0(11) . .
C37 C32 C33 118(2) . .
C37 C32 C31 119.3(17) . .
C33 C32 C31 122.6(17) . .
C34 C33 C32 120(2) . .
C34 C33 H33A 119.9 . .
C32 C33 H33A 119.9 . .
C35 C34 C33 123(3) . .
C35 C34 H34A 118.6 . .
C33 C34 H34A 118.6 . .
C34 C35 C36 116(2) . .
C34 C35 H35A 121.8 . .
C36 C35 H35A 121.8 . .
C35 C36 C37 124(3) . .
C35 C36 H36A 118.0 . .
C37 C36 H36A 118.0 . .
C32 C37 C36 118(2) . .
C32 C37 H37A 120.8 . .
C36 C37 H37A 120.8 . .
C41 C40 Au3 176.1(15) . .
C41 C40 Ag2 99.4(13) . 2_556
Au3 C40 Ag2 83.8(5) . 2_556
C41 C40 Ag1 90.9(12) . .
Au3 C40 Ag1 89.1(6) . .
Ag2 C40 Ag1 121.2(7) 2_556 .
C40 C41 C42 174(2) . .
C43 C42 C47 118.3(19) . .
C43 C42 C41 120.9(19) . .
C47 C42 C41 120.8(18) . .
C44 C43 C42 122(2) . .
C44 C43 H43A 118.8 . .
C42 C43 H43A 118.8 . .
C45 C44 C43 117(3) . .
C45 C44 H44A 121.4 . .
C43 C44 H44A 121.4 . .
C46 C45 C44 124(2) . .
C46 C45 H45A 118.0 . .
C44 C45 H45A 118.0 . .
C45 C46 C47 119(2) . .
C45 C46 H46A 120.6 . .
C47 C46 H46A 120.6 . .
C46 C47 C42 119(2) . .
C46 C47 H47A 120.4 . .
C42 C47 H47A 120.4 . .
C50 C49 C50 118.2(17) 2_556 .
C50 C49 Au1 120.9(9) 2_556 .
C50 C49 Au1 120.9(9) . .
C49 C50 C51 121.1(14) . .
C49 C50 Au2 116.2(10) . .
C51 C50 Au2 122.7(11) . .
C49 C50 Ag2 115.4(7) . .
C51 C50 Ag2 87.1(9) . .
Au2 C50 Ag2 69.2(4) . .
C52 C51 C50 118.9(14) . .
C52 C51 C61 119.9(13) . .
C50 C51 C61 121.2(14) . .
C51 C52 C51 121.8(18) 2_556 .
C51 C52 C53 119.1(9) 2_556 .
C51 C52 C53 119.1(9) . .
C54 C53 C54 118(3) . 2_556
C54 C53 C52 121.0(13) . .
C54 C53 C52 121.0(13) 2_556 .
C53 C54 C55 119(2) . .
C53 C54 H54A 120.7 . .
C55 C54 H54A 120.7 . .
C56 C55 C54 122(3) . .
C56 C55 H55A 119.0 . .
C54 C55 H55A 119.0 . .
C55 C56 C55 121(4) 2_556 .
C55 C56 H56A 119.7 2_556 .
C55 C56 H56A 119.7 . .
C66 C61 C62 115.8(15) . .
C66 C61 C51 122.6(15) . .
C62 C61 C51 121.6(14) . .
C61 C62 C63 119.8(18) . .
C61 C62 H62A 120.1 . .
C63 C62 H62A 120.1 . .
C64 C63 C62 122(2) . .
C64 C63 H63A 119.1 . .
C62 C63 H63A 119.1 . .
C63 C64 C65 121(2) . .
C63 C64 H64A 119.5 . .
C65 C64 H64A 119.5 . .
C64 C65 C66 117.8(19) . .
C64 C65 H65A 121.1 . .
C66 C65 H65A 121.1 . .
C61 C66 C65 123.6(18) . .
C61 C66 H66A 118.2 . .
C65 C66 H66A 118.2 . .
C106 C101 C102 116.8(18) . .
C106 C101 P1 121.8(16) . .
C102 C101 P1 121.2(14) . .
C101 C102 C103 119.7(19) . .
C101 C102 H10A 120.1 . .
C103 C102 H10A 120.1 . .
C104 C103 C102 121(2) . .
C104 C103 H10B 119.5 . .
C102 C103 H10B 119.5 . .
C103 C104 C105 121(2) . .
C103 C104 H10C 119.6 . .
C105 C104 H10C 119.6 . .
C104 C105 C106 118(2) . .
C104 C105 H10D 120.8 . .
C106 C105 H10D 120.8 . .
C101 C106 C105 123(2) . .
C101 C106 H10E 118.4 . .
C105 C106 H10E 118.4 . .
C112 C111 C116 117.8(18) . .
C112 C111 P1 121.2(14) . .
C116 C111 P1 121.0(14) . .
C111 C112 C113 122.4(18) . .
C111 C112 H11A 118.8 . .
C113 C112 H11A 118.8 . .
C112 C113 C114 119(2) . .
C112 C113 H11B 120.3 . .
C114 C113 H11B 120.3 . .
C115 C114 C113 119(2) . .
C115 C114 H11C 120.4 . .
C113 C114 H11C 120.4 . .
C114 C115 C116 122(2) . .
C114 C115 H11D 119.2 . .
C116 C115 H11D 119.2 . .
C115 C116 C111 119(2) . .
C115 C116 H11E 120.3 . .
C111 C116 H11E 120.3 . .
C302 C301 C306 119.9(17) . .
C302 C301 P2 121.6(14) . .
C306 C301 P2 118.5(13) . .
C303 C302 C301 120(2) . .
C303 C302 H30A 120.1 . .
C301 C302 H30A 120.1 . .
C302 C303 C304 121(2) . .
C302 C303 H30B 119.6 . .
C304 C303 H30B 119.6 . .
C305 C304 C303 121(2) . .
C305 C304 H30C 119.5 . .
C303 C304 H30C 119.5 . .
C304 C305 C306 119(2) . .
C304 C305 H30D 120.3 . .
C306 C305 H30D 120.3 . .
C301 C306 C305 118.9(19) . .
C301 C306 H30E 120.6 . .
C305 C306 H30E 120.6 . .
C316 C311 C312 116.9(16) . .
C316 C311 P2 121.5(13) . .
C312 C311 P2 120.7(13) . .
C313 C312 C311 120.4(18) . .
C313 C312 H31A 119.8 . .
C311 C312 H31A 119.8 . .
C314 C313 C312 122(2) . .
C314 C313 H31B 119.0 . .
C312 C313 H31B 119.0 . .
C313 C314 C315 118.0(19) . .
C313 C314 H31C 121.0 . .
C315 C314 H31C 121.0 . .
C316 C315 C314 121(2) . .
C316 C315 H31D 119.5 . .
C314 C315 H31D 119.5 . .
C315 C316 C311 121.6(19) . .
C315 C316 H31E 119.2 . .
C311 C316 H31E 119.2 . .
C502 C501 C506 116.7(16) . .
C502 C501 P3 121.8(12) . .
C506 C501 P3 121.3(12) . .
C501 C502 C503 122.9(17) . .
C501 C502 H50A 118.6 . .
C503 C502 H50A 118.6 . .
C502 C503 C504 119.7(17) . .
C502 C503 H50B 120.1 . .
C504 C503 H50B 120.1 . .
C503 C504 C505 118.4(18) . .
C503 C504 H50C 120.8 . .
C505 C504 H50C 120.8 . .
C506 C505 C504 119.4(16) . .
C506 C505 H50D 120.3 . .
C504 C505 H50D 120.3 . .
C501 C506 C505 122.9(15) . .
C501 C506 H50E 118.6 . .
C505 C506 H50E 118.6 . .
C516 C511 C512 120.3(19) . .
C516 C511 P3 118.3(16) . .
C512 C511 P3 121.3(16) . .
C513 C512 C511 120(2) . .
C513 C512 H51A 119.8 . .
C511 C512 H51A 119.8 . .
C514 C513 C512 120(3) . .
C514 C513 H51B 120.2 . .
C512 C513 H51B 120.2 . .
C513 C514 C515 123(3) . .
C513 C514 H51C 118.7 . .
C515 C514 H51C 118.7 . .
C514 C515 C516 118(3) . .
C514 C515 H51D 120.8 . .
C516 C515 H51D 120.8 . .
C511 C516 C515 118(2) . .
C511 C516 H51E 120.8 . .
C515 C516 H51E 120.8 . .
C702 C701 C706 119.6(19) . .
C702 C701 P4 121.4(17) . .
C706 C701 P4 118.6(14) . .
C701 C702 C703 119(2) . .
C701 C702 H70A 120.4 . .
C703 C702 H70A 120.4 . .
C704 C703 C702 118(2) . .
C704 C703 H70B 121.2 . .
C702 C703 H70B 121.2 . .
C705 C704 C703 122(3) . .
C705 C704 H70C 119.1 . .
C703 C704 H70C 119.1 . .
C704 C705 C706 120(3) . .
C704 C705 H70D 120.2 . .
C706 C705 H70D 120.2 . .
C701 C706 C705 122(2) . .
C701 C706 H70E 119.2 . .
C705 C706 H70E 119.2 . .
C712 C711 C716 117.5(16) . .
C712 C711 P4 124.9(13) . .
C716 C711 P4 117.5(13) . .
C711 C712 C713 121.3(18) . .
C711 C712 H71A 119.3 . .
C713 C712 H71A 119.3 . .
C714 C713 C712 122.0(19) . .
C714 C713 H71B 119.0 . .
C712 C713 H71B 119.0 . .
C715 C714 C713 117.9(18) . .
C715 C714 H71C 121.0 . .
C713 C714 H71C 121.0 . .
C714 C715 C716 120.3(19) . .
C714 C715 H71D 119.8 . .
C716 C715 H71D 119.8 . .
C711 C716 C715 120.9(17) . .
C711 C716 H71E 119.5 . .
C715 C716 H71E 119.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C49 2.011(19) .
Au1 C20 2.04(2) .
Au1 Ag1 2.8584(12) 2_556
Au1 Ag1 2.8584(12) .
Au1 Ag3 2.9060(13) .
Au1 Ag3 2.9060(13) 2_556
Au1 Au3 3.1490(7) .
Au1 Au3 3.1490(7) 2_556
Au2 C10 2.023(16) 2_556
Au2 C50 2.084(14) .
Au2 Ag2 2.7434(14) .
Au2 Ag1 2.8515(13) .
Au2 Ag4 3.0538(13) 2_556
Au2 Ag3 3.1490(15) 2_556
Au3 C40 2.026(18) .
Au3 C30 2.032(18) .
Au3 Ag4 2.9120(14) .
Au3 Ag2 2.9808(15) 2_556
Au3 Ag1 3.1359(14) .
Ag1 C40 2.424(16) .
Ag1 P1 2.438(4) .
Ag2 P2 2.400(4) .
Ag2 C40 2.415(15) 2_556
Ag2 C50 2.672(15) .
Ag2 Au3 2.9808(14) 2_556
Ag2 Ag4 3.1674(18) 2_556
Ag3 P3 2.429(4) .
Ag3 C30 2.478(16) .
Ag3 C31 2.536(16) .
Ag3 C20 2.560(5) .
Ag3 Au2 3.1490(15) 2_556
Ag4 C10 2.318(16) .
Ag4 P4 2.398(4) .
Ag4 C11 2.576(14) .
Ag4 Au2 3.0538(13) 2_556
Ag4 Ag2 3.1674(18) 2_556
P1 C111 1.812(19) .
P1 C101 1.819(18) .
P1 C5 1.853(17) 2_556
P2 C301 1.812(16) .
P2 C311 1.816(16) .
P2 C3 1.836(15) .
P3 C5 1.802(17) .
P3 C501 1.810(17) .
P3 C511 1.831(19) .
P4 C711 1.808(16) .
P4 C701 1.813(18) .
P4 C3 1.850(15) 2_556
P5 F4 1.518(17) .
P5 F3 1.559(17) .
P5 F5 1.560(17) .
P5 F6 1.560(18) .
P5 F1 1.567(16) .
P5 F2 1.586(16) .
P6 F8 1.52(2) 7_556
P6 F8 1.52(2) .
P6 F9 1.55(2) 7_556
P6 F9 1.55(2) .
P6 F7 1.57(2) .
P6 F7 1.57(2) 7_556
C3 P4 1.850(15) 2_556
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C5 P1 1.853(17) 2_556
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C10 C11 1.23(2) .
C10 Au2 2.023(16) 2_556
C11 C12 1.43(2) .
C12 C13 1.37(3) .
C12 C17 1.38(3) .
C13 C14 1.40(3) .
C13 H13A 0.9300 .
C14 C15 1.35(5) .
C14 H14A 0.9300 .
C15 C16 1.36(5) .
C15 H15A 0.9300 .
C16 C17 1.35(3) .
C16 H16A 0.9300 .
C17 H17A 0.9300 .
C20 C21 1.24(3) .
C20 Ag3 2.560(5) 2_556
C21 C22 1.42(3) .
C22 C23 1.38(2) 2_556
C22 C23 1.38(2) .
C23 C24 1.39(3) .
C23 H23A 0.9300 .
C24 C25 1.32(3) .
C24 H24A 0.9300 .
C25 C24 1.32(3) 2_556
C25 H25A 0.9300 .
C30 C31 1.20(2) .
C31 C32 1.43(2) .
C32 C37 1.36(2) .
C32 C33 1.40(3) .
C33 C34 1.36(3) .
C33 H33A 0.9300 .
C34 C35 1.34(4) .
C34 H34A 0.9300 .
C35 C36 1.35(4) .
C35 H35A 0.9300 .
C36 C37 1.38(3) .
C36 H36A 0.9300 .
C37 H37A 0.9300 .
C40 C41 1.20(2) .
C40 Ag2 2.415(15) 2_556
C41 C42 1.44(2) .
C42 C43 1.36(3) .
C42 C47 1.39(2) .
C43 C44 1.35(3) .
C43 H43A 0.9300 .
C44 C45 1.35(4) .
C44 H44A 0.9300 .
C45 C46 1.33(4) .
C45 H45A 0.9300 .
C46 C47 1.37(3) .
C46 H46A 0.9300 .
C47 H47A 0.9300 .
C49 C50 1.425(17) 2_556
C49 C50 1.425(17) .
C50 C51 1.43(2) .
C51 C52 1.405(18) .
C51 C61 1.47(2) .
C52 C51 1.405(18) 2_556
C52 C53 1.49(3) .
C53 C54 1.37(2) .
C53 C54 1.37(2) 2_556
C54 C55 1.43(3) .
C54 H54A 0.9300 .
C55 C56 1.29(3) .
C55 H55A 0.9300 .
C56 C55 1.29(3) 2_556
C56 H56A 0.9300 .
C61 C66 1.38(2) .
C61 C62 1.39(2) .
C62 C63 1.41(3) .
C62 H62A 0.9300 .
C63 C64 1.33(3) .
C63 H63A 0.9300 .
C64 C65 1.35(3) .
C64 H64A 0.9300 .
C65 C66 1.40(2) .
C65 H65A 0.9300 .
C66 H66A 0.9300 .
C101 C106 1.36(3) .
C101 C102 1.39(2) .
C102 C103 1.40(3) .
C102 H10A 0.9300 .
C103 C104 1.34(3) .
C103 H10B 0.9300 .
C104 C105 1.34(3) .
C104 H10C 0.9300 .
C105 C106 1.39(3) .
C105 H10D 0.9300 .
C106 H10E 0.9300 .
C111 C112 1.34(2) .
C111 C116 1.42(2) .
C112 C113 1.39(2) .
C112 H11A 0.9300 .
C113 C114 1.39(3) .
C113 H11B 0.9300 .
C114 C115 1.34(3) .
C114 H11C 0.9300 .
C115 C116 1.39(3) .
C115 H11D 0.9300 .
C116 H11E 0.9300 .
C301 C302 1.36(2) .
C301 C306 1.37(2) .
C302 C303 1.36(3) .
C302 H30A 0.9300 .
C303 C304 1.36(4) .
C303 H30B 0.9300 .
C304 C305 1.32(3) .
C304 H30C 0.9300 .
C305 C306 1.42(3) .
C305 H30D 0.9300 .
C306 H30E 0.9300 .
C311 C316 1.38(2) .
C311 C312 1.38(2) .
C312 C313 1.36(3) .
C312 H31A 0.9300 .
C313 C314 1.35(3) .
C313 H31B 0.9300 .
C314 C315 1.37(3) .
C314 H31C 0.9300 .
C315 C316 1.35(3) .
C315 H31D 0.9300 .
C316 H31E 0.9300 .
C501 C502 1.37(2) .
C501 C506 1.37(2) .
C502 C503 1.38(2) .
C502 H50A 0.9300 .
C503 C504 1.38(3) .
C503 H50B 0.9300 .
C504 C505 1.41(2) .
C504 H50C 0.9300 .
C505 C506 1.37(2) .
C505 H50D 0.9300 .
C506 H50E 0.9300 .
C511 C516 1.35(3) .
C511 C512 1.38(3) .
C512 C513 1.37(3) .
C512 H51A 0.9300 .
C513 C514 1.32(4) .
C513 H51B 0.9300 .
C514 C515 1.36(4) .
C514 H51C 0.9300 .
C515 C516 1.43(3) .
C515 H51D 0.9300 .
C516 H51E 0.9300 .
C701 C702 1.34(3) .
C701 C706 1.36(3) .
C702 C703 1.43(3) .
C702 H70A 0.9300 .
C703 C704 1.39(4) .
C703 H70B 0.9300 .
C704 C705 1.30(4) .
C704 H70C 0.9300 .
C705 C706 1.38(3) .
C705 H70D 0.9300 .
C706 H70E 0.9300 .
C711 C712 1.34(2) .
C711 C716 1.38(2) .
C712 C713 1.39(2) .
C712 H71A 0.9300 .
C713 C714 1.35(3) .
C713 H71B 0.9300 .
C714 C715 1.35(3) .
C714 H71C 0.9300 .
C715 C716 1.41(2) .
C715 H71D 0.9300 .
C716 H71E 0.9300 .
