#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:35:16 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180188 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/84/7108408.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_7108408
loop_
_publ_author_name
'Li Qu'
'Jingui Qin'
_publ_section_title
;
 A simple nickel bis(dithiolene) complex as an excellent n-type molecular
 semiconductor for field-effect transistors
;
_journal_name_full               Chem.Commun.
_journal_page_first              9965
_journal_paper_doi               10.1039/c2cc33445c
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C97 H88 Ag2 Au6 B4 F16 N12 O4 P6 S2'
_chemical_formula_weight         3480.51
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 104.442(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.4471(3)
_cell_length_b                   22.4381(7)
_cell_length_c                   18.2824(5)
_cell_measurement_temperature    173(2)
_cell_volume                     5342.0(3)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_device_type  'Oxford Gemini S Ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_sigmaI/netI    0.0955
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            36309
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.74
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    8.777
_exptl_absorpt_correction_T_max  0.2727
_exptl_absorpt_correction_T_min  0.2176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3280
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.531
_refine_diff_density_min         -1.599
_refine_diff_density_rms         0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         14639
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0667
_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)+(0.0255P)²+11.5455P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1133
_reflns_number_gt                9642
_reflns_number_total             14639
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc33445c.txt
_cod_data_source_block           3b
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7108408
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.90474(3) 0.327311(16) 0.187582(18) 0.02230(9) Uani 1 1 d . . .
Au2 Au 0.70328(2) 0.253466(16) 0.157297(18) 0.02258(8) Uani 1 1 d . . .
Au3 Au 0.90586(3) 0.183493(17) 0.179500(19) 0.02646(10) Uani 1 1 d . . .
Ag1 Ag 0.82430(6) 0.26023(4) 0.04970(4) 0.03629(19) Uani 1 1 d . . .
P1 P 0.93860(19) 0.39959(12) 0.11070(14) 0.0290(6) Uani 1 1 d . . .
P2 P 0.56513(17) 0.25351(11) 0.05671(13) 0.0250(5) Uani 1 1 d . . .
P3 P 0.9379(2) 0.11066(13) 0.10280(15) 0.0321(6) Uani 1 1 d . . .
S1 S 0.85043(16) 0.25230(10) 0.25647(11) 0.0220(4) Uani 1 1 d . . .
N11 N 0.9521(6) 0.3136(4) 0.0109(5) 0.039(2) Uani 1 1 d . . .
N12 N 1.0651(6) 0.3950(4) 0.0152(5) 0.042(2) Uani 1 1 d . . .
N21 N 0.6762(6) 0.3083(4) -0.0274(4) 0.035(2) Uani 1 1 d . . .
N22 N 0.4998(7) 0.3369(4) -0.0521(5) 0.047(2) Uani 1 1 d . . .
N31 N 0.8168(6) 0.1690(4) -0.0165(5) 0.039(2) Uani 1 1 d . . .
N32 N 0.8442(7) 0.0669(4) -0.0337(5) 0.051(3) Uani 1 1 d . . .
C1S C 1.5404(12) 0.1615(7) 0.1938(9) 0.017(3) Uiso 0.50 1 d P . .
C111 C 0.9920(7) 0.3652(5) 0.0373(5) 0.032(2) Uani 1 1 d . . .
C112 C 1.1019(10) 0.3683(7) -0.0379(8) 0.062(4) Uani 1 1 d . . .
H11C H 1.1544 0.3876 -0.0554 0.074 Uiso 1 1 calc R . .
C113 C 1.0674(10) 0.3149(7) -0.0678(7) 0.064(4) Uani 1 1 d . . .
H11B H 1.0952 0.2962 -0.1048 0.077 Uiso 1 1 calc R . .
C114 C 0.9898(9) 0.2888(6) -0.0419(6) 0.051(3) Uani 1 1 d . . .
H11A H 0.9625 0.2518 -0.0627 0.061 Uiso 1 1 calc R . .
C121 C 1.0295(7) 0.4571(5) 0.1535(5) 0.032(2) Uani 1 1 d . . .
C122 C 1.1289(8) 0.4411(6) 0.1885(6) 0.048(3) Uani 1 1 d . . .
H12B H 1.1476 0.4003 0.1893 0.058 Uiso 1 1 calc R . .
C123 C 1.2003(9) 0.4812(6) 0.2216(6) 0.052(3) Uani 1 1 d . . .
H12D H 1.2681 0.4690 0.2459 0.062 Uiso 1 1 calc R . .
C124 C 1.1723(9) 0.5411(7) 0.2194(7) 0.065(4) Uani 1 1 d . . .
H12F H 1.2220 0.5703 0.2412 0.077 Uiso 1 1 calc R . .
C125 C 1.0733(10) 0.5580(6) 0.1859(7) 0.065(4) Uani 1 1 d . . .
H12E H 1.0534 0.5986 0.1857 0.078 Uiso 1 1 calc R . .
C126 C 1.0039(9) 0.5155(5) 0.1530(7) 0.051(3) Uani 1 1 d . . .
H12C H 0.9357 0.5272 0.1291 0.061 Uiso 1 1 calc R . .
C131 C 0.8229(7) 0.4387(4) 0.0612(5) 0.030(2) Uani 1 1 d . . .
C132 C 0.7370(8) 0.4381(5) 0.0897(6) 0.039(3) Uani 1 1 d . . .
H13A H 0.7366 0.4141 0.1325 0.047 Uiso 1 1 calc R . .
C133 C 0.6512(8) 0.4721(6) 0.0567(7) 0.050(3) Uani 1 1 d . . .
H13E H 0.5918 0.4709 0.0758 0.060 Uiso 1 1 calc R . .
C134 C 0.6537(9) 0.5069(6) -0.0033(7) 0.056(4) Uani 1 1 d . . .
H13C H 0.5960 0.5310 -0.0256 0.067 Uiso 1 1 calc R . .
C135 C 0.7387(8) 0.5079(5) -0.0326(6) 0.049(3) Uani 1 1 d . . .
H13D H 0.7388 0.5323 -0.0751 0.059 Uiso 1 1 calc R . .
C136 C 0.8234(8) 0.4738(5) -0.0007(6) 0.044(3) Uani 1 1 d . . .
H13B H 0.8819 0.4745 -0.0210 0.053 Uiso 1 1 calc R . .
C211 C 0.5827(7) 0.3066(4) -0.0154(5) 0.030(2) Uani 1 1 d . . .
C212 C 0.6093(9) 0.3794(6) -0.1226(6) 0.052(3) Uani 1 1 d . . .
H21C H 0.6183 0.4058 -0.1611 0.062 Uiso 1 1 calc R . .
C213 C 0.5172(10) 0.3733(6) -0.1050(7) 0.059(4) Uani 1 1 d . . .
H21A H 0.4614 0.3968 -0.1323 0.071 Uiso 1 1 calc R . .
C214 C 0.6881(9) 0.3454(5) -0.0818(6) 0.047(3) Uani 1 1 d . . .
H21B H 0.7536 0.3482 -0.0924 0.057 Uiso 1 1 calc R . .
C221 C 0.4462(7) 0.2755(4) 0.0785(5) 0.029(2) Uani 1 1 d . . .
C222 C 0.3595(7) 0.2419(5) 0.0558(6) 0.043(3) Uani 1 1 d . . .
H22B H 0.3598 0.2073 0.0259 0.052 Uiso 1 1 calc R . .
C223 C 0.2695(8) 0.2584(6) 0.0767(8) 0.065(4) Uani 1 1 d . . .
H22C H 0.2096 0.2343 0.0639 0.077 Uiso 1 1 calc R . .
C224 C 0.2712(11) 0.3105(7) 0.1161(7) 0.061(4) Uani 1 1 d . . .
H22F H 0.2100 0.3238 0.1280 0.074 Uiso 1 1 calc R . .
C225 C 0.3575(11) 0.3436(6) 0.1387(7) 0.056(3) Uani 1 1 d . . .
H22D H 0.3570 0.3790 0.1672 0.067 Uiso 1 1 calc R . .
C226 C 0.4457(9) 0.3257(5) 0.1203(6) 0.045(3) Uani 1 1 d . . .
H22E H 0.5068 0.3485 0.1366 0.054 Uiso 1 1 calc R . .
C231 C 0.5463(7) 0.1834(4) 0.0070(5) 0.028(2) Uani 1 1 d . . .
C232 C 0.5859(8) 0.1329(5) 0.0427(6) 0.039(3) Uani 1 1 d . . .
H23B H 0.6249 0.1344 0.0938 0.047 Uiso 1 1 calc R . .
C233 C 0.5697(9) 0.0783(5) 0.0049(7) 0.052(3) Uani 1 1 d . . .
H23C H 0.5984 0.0429 0.0301 0.062 Uiso 1 1 calc R . .
C234 C 0.5134(10) 0.0758(6) -0.0673(8) 0.061(4) Uani 1 1 d . . .
H23D H 0.5019 0.0386 -0.0928 0.074 Uiso 1 1 calc R . .
C235 C 0.4734(11) 0.1262(6) -0.1033(7) 0.065(4) Uani 1 1 d . . .
H23E H 0.4351 0.1240 -0.1544 0.077 Uiso 1 1 calc R . .
C236 C 0.4868(9) 0.1810(5) -0.0675(6) 0.051(3) Uani 1 1 d . . .
H23A H 0.4564 0.2159 -0.0929 0.062 Uiso 1 1 calc R . .
C311 C 0.8570(7) 0.1160(5) 0.0061(5) 0.035(3) Uani 1 1 d . . .
C312 C 0.7818(9) 0.0705(6) -0.1025(7) 0.059(4) Uani 1 1 d . . .
H31C H 0.7696 0.0353 -0.1323 0.071 Uiso 1 1 calc R . .
C313 C 0.7350(8) 0.1209(6) -0.1323(6) 0.051(3) Uani 1 1 d . . .
H31B H 0.6902 0.1216 -0.1816 0.061 Uiso 1 1 calc R . .
C314 C 0.7545(8) 0.1710(5) -0.0888(6) 0.044(3) Uani 1 1 d . . .
H31A H 0.7248 0.2078 -0.1086 0.053 Uiso 1 1 calc R . .
C321 C 1.0689(7) 0.1057(4) 0.0944(5) 0.027(2) Uani 1 1 d . . .
C322 C 1.1454(7) 0.1004(5) 0.1596(6) 0.039(3) Uani 1 1 d . . .
H32A H 1.1284 0.1004 0.2070 0.047 Uiso 1 1 calc R . .
C323 C 1.2464(8) 0.0953(5) 0.1570(6) 0.047(3) Uani 1 1 d . . .
H32C H 1.2990 0.0911 0.2023 0.057 Uiso 1 1 calc R . .
C324 C 1.2706(8) 0.0963(5) 0.0882(7) 0.043(3) Uani 1 1 d . . .
H32D H 1.3404 0.0935 0.0861 0.052 Uiso 1 1 calc R . .
C325 C 1.1971(9) 0.1011(7) 0.0246(7) 0.060(4) Uani 1 1 d . . .
H32F H 1.2146 0.1012 -0.0226 0.072 Uiso 1 1 calc R . .
C326 C 1.0941(8) 0.1059(7) 0.0265(7) 0.063(4) Uani 1 1 d . . .
H32E H 1.0420 0.1094 -0.0191 0.075 Uiso 1 1 calc R . .
C331 C 0.9041(8) 0.0394(5) 0.1332(5) 0.037(3) Uani 1 1 d . . .
C332 C 0.8115(8) 0.0331(6) 0.1570(6) 0.045(3) Uani 1 1 d . . .
H33B H 0.7690 0.0670 0.1562 0.054 Uiso 1 1 calc R . .
C333 C 0.7822(10) -0.0191(7) 0.1804(6) 0.057(4) Uani 1 1 d . . .
H33C H 0.7198 -0.0216 0.1957 0.068 Uiso 1 1 calc R . .
C334 C 0.8418(10) -0.0689(6) 0.1825(6) 0.054(3) Uani 1 1 d . . .
H33A H 0.8201 -0.1061 0.1980 0.065 Uiso 1 1 calc R . .
C335 C 0.9334(10) -0.0647(6) 0.1619(7) 0.054(3) Uani 1 1 d . . .
H33D H 0.9765 -0.0987 0.1653 0.064 Uiso 1 1 calc R . .
C336 C 0.9623(10) -0.0119(6) 0.1367(7) 0.052(3) Uani 1 1 d . . .
H33E H 1.0244 -0.0102 0.1209 0.063 Uiso 1 1 calc R . .
O1S O 1.5000 0.1926(9) 0.2500 0.123(6) Uiso 1 2 d S . .
O1W1 O 1.4558(16) 0.2392(10) -0.2706(14) 0.111(8) Uiso 0.50 1 d P . .
O1W2 O 1.0269(16) 0.1956(9) -0.3343(11) 0.081(6) Uiso 0.50 1 d P . .
O1W3 O 1.286(2) 0.3539(14) -0.1198(18) 0.157(11) Uiso 0.50 1 d P . .
B1 B 1.5000 0.0069(8) 0.2500 0.033(4) Uani 1 2 d S . .
B2 B 0.5000 0.4826(8) 0.2500 0.086(8) Uiso 1 2 d SD . .
B3 B 1.2277(15) 0.2949(9) -0.2292(11) 0.14(2) Uiso 0.480(13) 1 d PD A 1
B3' B 1.1736(14) 0.2380(8) -0.2629(10) 0.109(15) Uiso 0.520(13) 1 d PD A 2
F11 F 1.5070(6) 0.0436(3) 0.1900(4) 0.065(2) Uani 1 1 d . . .
F12 F 1.4148(5) -0.0271(3) 0.2301(4) 0.068(2) Uani 1 1 d . . .
F21 F 0.4357(11) 0.5284(6) 0.2609(8) 0.070(4) Uiso 0.50 1 d PD . .
F22 F 0.4240(11) 0.4854(8) 0.1857(7) 0.090(6) Uiso 0.50 1 d PD . .
F23 F 0.491(2) 0.4683(12) 0.1781(7) 0.145(9) Uiso 0.50 1 d PD . .
F24 F 0.5551(10) 0.4409(6) 0.2183(8) 0.058(4) Uiso 0.50 1 d PD . .
F31 F 1.195(2) 0.3377(11) -0.1882(14) 0.188(13) Uiso 0.480(13) 1 d PD A 1
F31' F 1.1002(13) 0.2000(8) -0.3008(10) 0.113(7) Uiso 0.520(13) 1 d PD A 2
F32 F 1.207(2) 0.2406(9) -0.2038(13) 0.151(10) Uiso 0.480(13) 1 d PD A 1
F32' F 1.135(2) 0.2681(13) -0.2118(15) 0.35(3) Uiso 0.520(13) 1 d PD A 2
F33 F 1.3296(15) 0.3014(14) -0.2220(16) 0.246(19) Uiso 0.480(13) 1 d PD A 1
F33' F 1.2602(15) 0.2086(11) -0.2285(13) 0.178(12) Uiso 0.520(13) 1 d PD A 2
F34 F 1.1771(19) 0.3013(12) -0.3029(10) 0.140(12) Uiso 0.480(13) 1 d PD A 1
F34' F 1.1980(16) 0.2774(9) -0.3121(11) 0.122(9) Uiso 0.520(13) 1 d PD A 2
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'
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'
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'
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
P1 Au1 S1 173.07(8) . .
P1 Au1 Ag1 85.50(7) . .
S1 Au1 Ag1 89.75(6) . .
P1 Au1 Au1 102.01(6) . 2_755
S1 Au1 Au1 84.91(5) . 2_755
Ag1 Au1 Au1 136.80(2) . 2_755
P1 Au1 Au2 124.94(6) . .
S1 Au1 Au2 48.14(5) . .
Ag1 Au1 Au2 56.566(17) . .
Au1 Au1 Au2 133.051(14) 2_755 .
P1 Au1 Au3 133.06(7) . .
S1 Au1 Au3 46.19(5) . .
Ag1 Au1 Au3 56.459(19) . .
Au1 Au1 Au3 91.268(9) 2_755 .
Au2 Au1 Au3 58.176(12) . .
P2 Au2 S1 177.08(8) . .
P2 Au2 Ag1 86.19(6) . .
S1 Au2 Ag1 91.00(5) . .
P2 Au2 Au3 128.77(6) . .
S1 Au2 Au3 48.67(5) . .
Ag1 Au2 Au3 58.698(19) . .
P2 Au2 Au1 130.32(6) . .
S1 Au2 Au1 48.13(5) . .
Ag1 Au2 Au1 58.143(17) . .
Au3 Au2 Au1 62.948(11) . .
P3 Au3 S1 172.00(9) . .
P3 Au3 Ag1 90.76(8) . .
S1 Au3 Ag1 89.32(6) . .
P3 Au3 Au2 125.79(7) . .
S1 Au3 Au2 48.51(5) . .
Ag1 Au3 Au2 56.717(17) . .
P3 Au3 Au3 105.68(7) . 2_755
S1 Au3 Au3 79.50(5) . 2_755
Ag1 Au3 Au3 137.143(19) . 2_755
Au2 Au3 Au3 127.966(15) . 2_755
P3 Au3 Au1 138.87(8) . .
S1 Au3 Au1 46.02(5) . .
Ag1 Au3 Au1 56.096(18) . .
Au2 Au3 Au1 58.877(12) . .
Au3 Au3 Au1 88.532(9) 2_755 .
N11 Ag1 N31 103.2(3) . .
N11 Ag1 N21 99.0(3) . .
N31 Ag1 N21 99.5(3) . .
N11 Ag1 Au2 145.4(2) . .
N31 Ag1 Au2 110.3(2) . .
N21 Ag1 Au2 84.04(19) . .
N11 Ag1 Au1 81.7(2) . .
N31 Ag1 Au1 148.4(2) . .
N21 Ag1 Au1 110.7(2) . .
Au2 Ag1 Au1 65.291(18) . .
N11 Ag1 Au3 113.1(2) . .
N31 Ag1 Au3 82.2(2) . .
N21 Ag1 Au3 146.65(19) . .
Au2 Ag1 Au3 64.585(19) . .
Au1 Ag1 Au3 67.445(19) . .
C121 P1 C131 105.8(5) . .
C121 P1 C111 105.6(5) . .
C131 P1 C111 106.3(4) . .
C121 P1 Au1 117.4(3) . .
C131 P1 Au1 112.0(3) . .
C111 P1 Au1 109.1(3) . .
C231 P2 C221 109.1(5) . .
C231 P2 C211 103.4(4) . .
C221 P2 C211 105.1(4) . .
C231 P2 Au2 113.1(3) . .
C221 P2 Au2 114.3(3) . .
C211 P2 Au2 110.9(3) . .
C331 P3 C321 107.4(5) . .
C331 P3 C311 102.9(5) . .
C321 P3 C311 106.2(4) . .
C331 P3 Au3 110.5(3) . .
C321 P3 Au3 115.9(3) . .
C311 P3 Au3 113.0(3) . .
Au1 S1 Au2 83.73(7) . .
Au1 S1 Au3 87.80(7) . .
Au2 S1 Au3 82.82(7) . .
C111 N11 C114 116.3(9) . .
C111 N11 Ag1 126.9(7) . .
C114 N11 Ag1 116.8(8) . .
C111 N12 C112 115.6(11) . .
C211 N21 C214 115.8(9) . .
C211 N21 Ag1 124.9(7) . .
C214 N21 Ag1 118.9(7) . .
C213 N22 C211 113.7(10) . .
C311 N31 C314 115.5(8) . .
C311 N31 Ag1 130.7(6) . .
C314 N31 Ag1 113.6(7) . .
C311 N32 C312 116.1(10) . .
N11 C111 N12 126.4(10) . .
N11 C111 P1 116.0(7) . .
N12 C111 P1 117.6(8) . .
N12 C112 C113 122.6(11) . .
N12 C112 H11C 118.7 . .
C113 C112 H11C 118.7 . .
C112 C113 C114 116.8(12) . .
C112 C113 H11B 121.6 . .
C114 C113 H11B 121.6 . .
N11 C114 C113 122.3(13) . .
N11 C114 H11A 118.9 . .
C113 C114 H11A 118.9 . .
C126 C121 C122 118.0(10) . .
C126 C121 P1 122.9(8) . .
C122 C121 P1 119.1(9) . .
C123 C122 C121 122.4(12) . .
C123 C122 H12B 118.8 . .
C121 C122 H12B 118.8 . .
C122 C123 C124 118.4(11) . .
C122 C123 H12D 120.8 . .
C124 C123 H12D 120.8 . .
C125 C124 C123 120.3(11) . .
C125 C124 H12F 119.9 . .
C123 C124 H12F 119.9 . .
C126 C125 C124 119.0(13) . .
C126 C125 H12E 120.5 . .
C124 C125 H12E 120.5 . .
C121 C126 C125 121.9(11) . .
C121 C126 H12C 119.0 . .
C125 C126 H12C 119.0 . .
C136 C131 C132 119.3(9) . .
C136 C131 P1 120.3(7) . .
C132 C131 P1 120.0(7) . .
C131 C132 C133 120.9(10) . .
C131 C132 H13A 119.5 . .
C133 C132 H13A 119.5 . .
C134 C133 C132 118.9(10) . .
C134 C133 H13E 120.6 . .
C132 C133 H13E 120.6 . .
C133 C134 C135 121.0(11) . .
C133 C134 H13C 119.5 . .
C135 C134 H13C 119.5 . .
C136 C135 C134 120.3(10) . .
C136 C135 H13D 119.8 . .
C134 C135 H13D 119.8 . .
C135 C136 C131 119.6(10) . .
C135 C136 H13B 120.2 . .
C131 C136 H13B 120.2 . .
N21 C211 N22 127.4(9) . .
N21 C211 P2 115.7(7) . .
N22 C211 P2 116.7(7) . .
C213 C212 C214 116.2(11) . .
C213 C212 H21C 121.9 . .
C214 C212 H21C 121.9 . .
N22 C213 C212 124.6(11) . .
N22 C213 H21A 117.7 . .
C212 C213 H21A 117.7 . .
N21 C214 C212 122.3(11) . .
N21 C214 H21B 118.9 . .
C212 C214 H21B 118.9 . .
C226 C221 C222 120.4(9) . .
C226 C221 P2 118.4(8) . .
C222 C221 P2 121.2(8) . .
C221 C222 C223 120.0(11) . .
C221 C222 H22B 120.0 . .
C223 C222 H22B 120.0 . .
C224 C223 C222 117.7(12) . .
C224 C223 H22C 121.1 . .
C222 C223 H22C 121.1 . .
C225 C224 C223 122.0(11) . .
C225 C224 H22F 119.0 . .
C223 C224 H22F 119.0 . .
C224 C225 C226 119.5(12) . .
C224 C225 H22D 120.3 . .
C226 C225 H22D 120.3 . .
C221 C226 C225 120.3(12) . .
C221 C226 H22E 119.8 . .
C225 C226 H22E 119.8 . .
C232 C231 C236 120.0(9) . .
C232 C231 P2 120.0(8) . .
C236 C231 P2 119.9(7) . .
C231 C232 C233 120.2(10) . .
C231 C232 H23B 119.9 . .
C233 C232 H23B 119.9 . .
C234 C233 C232 120.1(11) . .
C234 C233 H23C 120.0 . .
C232 C233 H23C 120.0 . .
C233 C234 C235 120.0(11) . .
C233 C234 H23D 120.0 . .
C235 C234 H23D 120.0 . .
C234 C235 C236 121.7(12) . .
C234 C235 H23E 119.2 . .
C236 C235 H23E 119.2 . .
C235 C236 C231 118.1(11) . .
C235 C236 H23A 121.0 . .
C231 C236 H23A 121.0 . .
N32 C311 N31 126.4(9) . .
N32 C311 P3 116.4(9) . .
N31 C311 P3 117.2(7) . .
N32 C312 C313 123.9(11) . .
N32 C312 H31C 118.0 . .
C313 C312 H31C 118.0 . .
C312 C313 C314 117.0(11) . .
C312 C313 H31B 121.5 . .
C314 C313 H31B 121.5 . .
C313 C314 N31 121.0(11) . .
C313 C314 H31A 119.5 . .
N31 C314 H31A 119.5 . .
C326 C321 C322 119.1(9) . .
C326 C321 P3 123.0(8) . .
C322 C321 P3 117.9(7) . .
C321 C322 C323 120.7(9) . .
C321 C322 H32A 119.6 . .
C323 C322 H32A 119.6 . .
C322 C323 C324 119.4(10) . .
C322 C323 H32C 120.3 . .
C324 C323 H32C 120.3 . .
C325 C324 C323 120.4(11) . .
C325 C324 H32D 119.8 . .
C323 C324 H32D 119.8 . .
C324 C325 C326 120.7(11) . .
C324 C325 H32F 119.7 . .
C326 C325 H32F 119.7 . .
C321 C326 C325 119.7(10) . .
C321 C326 H32E 120.2 . .
C325 C326 H32E 120.2 . .
C336 C331 C332 115.5(11) . .
C336 C331 P3 125.0(8) . .
C332 C331 P3 119.6(9) . .
C333 C332 C331 122.2(12) . .
C333 C332 H33B 118.9 . .
C331 C332 H33B 118.9 . .
C332 C333 C334 120.3(12) . .
C332 C333 H33C 119.8 . .
C334 C333 H33C 119.8 . .
C333 C334 C335 119.6(13) . .
C333 C334 H33A 120.2 . .
C335 C334 H33A 120.2 . .
C336 C335 C334 120.0(13) . .
C336 C335 H33D 120.0 . .
C334 C335 H33D 120.0 . .
C335 C336 C331 122.3(11) . .
C335 C336 H33E 118.9 . .
C331 C336 H33E 118.9 . .
C1S O1S C1S 122.7(19) . 2_855
F12 B1 F12 111.2(14) . 2_855
F12 B1 F11 109.1(4) . 2_855
F12 B1 F11 110.0(5) 2_855 2_855
F12 B1 F11 110.0(5) . .
F12 B1 F11 109.1(4) 2_855 .
F11 B1 F11 107.6(13) 2_855 .
F23 B2 F23 152(3) . 2_655
F23 B2 F22 44.7(12) . .
F23 B2 F22 137.2(13) 2_655 .
F23 B2 F22 137.2(13) . 2_655
F23 B2 F22 44.7(12) 2_655 2_655
F22 B2 F22 175(2) . 2_655
F23 B2 F21 86.8(13) . 2_655
F23 B2 F21 114.5(15) 2_655 2_655
F22 B2 F21 101.7(12) . 2_655
F22 B2 F21 74.2(11) 2_655 2_655
F23 B2 F21 114.5(15) . .
F23 B2 F21 86.8(13) 2_655 .
F22 B2 F21 74.2(11) . .
F22 B2 F21 101.7(12) 2_655 .
F21 B2 F21 84.5(15) 2_655 .
F23 B2 F24 50.1(12) . .
F23 B2 F24 108.6(15) 2_655 .
F22 B2 F24 92.0(11) . .
F22 B2 F24 91.6(10) 2_655 .
F21 B2 F24 91.3(8) 2_655 .
F21 B2 F24 164.4(9) . .
F23 B2 F24 108.6(15) . 2_655
F23 B2 F24 50.1(12) 2_655 2_655
F22 B2 F24 91.6(10) . 2_655
F22 B2 F24 92.0(11) 2_655 2_655
F21 B2 F24 164.4(9) 2_655 2_655
F21 B2 F24 91.3(8) . 2_655
F24 B2 F24 96.4(15) . 2_655
F33 B3 F31 109.2(11) . .
F33 B3 F34 109.3(11) . .
F31 B3 F34 108.8(11) . .
F33 B3 F32 110.8(11) . .
F31 B3 F32 108.9(11) . .
F34 B3 F32 109.9(11) . .
F33' B3' F32' 110.9(11) . .
F33' B3' F31' 111.3(11) . .
F32' B3' F31' 108.2(11) . .
F33' B3' F34' 107.7(11) . .
F32' B3' F34' 109.2(11) . .
F31' B3' F34' 109.6(11) . .
B2 F21 F22 51.9(6) . .
F23 F22 B2 66.4(9) . .
F23 F22 F21 115.4(13) . .
B2 F22 F21 53.9(7) . .
F22 F23 F24 131.1(18) . .
F22 F23 B2 68.9(9) . .
F24 F23 B2 68.4(10) . .
F23 F24 B2 61.5(8) . .
B3 F31 O1W3 108.4(19) . .
O1W2 F31' B3' 146(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 P1 2.266(2) .
Au1 S1 2.326(2) .
Au1 Ag1 2.9034(8) .
Au1 Au1 2.9759(7) 2_755
Au1 Au2 3.1053(5) .
Au1 Au3 3.2306(5) .
Au2 P2 2.265(2) .
Au2 S1 2.327(2) .
Au2 Ag1 2.8526(8) .
Au2 Au3 3.0821(5) .
Au3 P3 2.264(3) .
Au3 S1 2.333(2) .
Au3 Ag1 2.9157(9) .
Au3 Au3 3.1304(7) 2_755
Ag1 N11 2.345(8) .
Ag1 N31 2.368(9) .
Ag1 N21 2.391(9) .
P1 C121 1.815(10) .
P1 C131 1.818(9) .
P1 C111 1.841(10) .
P2 C231 1.804(9) .
P2 C221 1.810(9) .
P2 C211 1.835(10) .
P3 C331 1.789(12) .
P3 C321 1.808(9) .
P3 C311 1.834(10) .
N11 C111 1.318(13) .
N11 C114 1.319(13) .
N12 C111 1.331(11) .
N12 C112 1.336(15) .
N21 C211 1.329(12) .
N21 C214 1.335(13) .
N22 C213 1.330(14) .
N22 C211 1.335(12) .
N31 C311 1.328(13) .
N31 C314 1.377(12) .
N32 C311 1.309(12) .
N32 C312 1.328(14) .
C1S O1S 1.454(17) .
C112 C113 1.348(19) .
C112 H11C 0.9500 .
C113 C114 1.379(16) .
C113 H11B 0.9500 .
C114 H11A 0.9500 .
C121 C126 1.354(15) .
C121 C122 1.377(13) .
C122 C123 1.345(15) .
C122 H12B 0.9500 .
C123 C124 1.393(18) .
C123 H12D 0.9500 .
C124 C125 1.373(16) .
C124 H12F 0.9500 .
C125 C126 1.364(15) .
C125 H12E 0.9500 .
C126 H12C 0.9500 .
C131 C136 1.381(13) .
C131 C132 1.381(13) .
C132 C133 1.389(14) .
C132 H13A 0.9500 .
C133 C134 1.354(15) .
C133 H13E 0.9500 .
C134 C135 1.379(15) .
C134 H13C 0.9500 .
C135 C136 1.376(14) .
C135 H13D 0.9500 .
C136 H13B 0.9500 .
C212 C213 1.363(16) .
C212 C214 1.367(16) .
C212 H21C 0.9500 .
C213 H21A 0.9500 .
C214 H21B 0.9500 .
C221 C226 1.363(14) .
C221 C222 1.363(13) .
C222 C223 1.406(15) .
C222 H22B 0.9500 .
C223 C224 1.371(18) .
C223 H22C 0.9500 .
C224 C225 1.352(18) .
C224 H22F 0.9500 .
C225 C226 1.373(15) .
C225 H22D 0.9500 .
C226 H22E 0.9500 .
C231 C232 1.350(13) .
C231 C236 1.399(13) .
C232 C233 1.396(14) .
C232 H23B 0.9500 .
C233 C234 1.350(16) .
C233 H23C 0.9500 .
C234 C235 1.351(18) .
C234 H23D 0.9500 .
C235 C236 1.382(15) .
C235 H23E 0.9500 .
C236 H23A 0.9500 .
C312 C313 1.342(16) .
C312 H31C 0.9500 .
C313 C314 1.365(14) .
C313 H31B 0.9500 .
C314 H31A 0.9500 .
C321 C326 1.366(14) .
C321 C322 1.371(12) .
C322 C323 1.376(14) .
C322 H32A 0.9500 .
C323 C324 1.376(15) .
C323 H32C 0.9500 .
C324 C325 1.330(15) .
C324 H32D 0.9500 .
C325 C326 1.397(14) .
C325 H32F 0.9500 .
C326 H32E 0.9500 .
C331 C336 1.385(15) .
C331 C332 1.425(14) .
C332 C333 1.339(16) .
C332 H33B 0.9500 .
C333 C334 1.370(17) .
C333 H33C 0.9500 .
C334 C335 1.378(16) .
C334 H33A 0.9500 .
C335 C336 1.363(16) .
C335 H33D 0.9500 .
C336 H33E 0.9500 .
O1S C1S 1.454(17) 2_855
O1W1 O1W1 1.24(4) 2_854
O1W2 F31' 1.03(2) .
O1W3 F31 1.56(4) .
B1 F12 1.348(11) .
B1 F12 1.348(11) 2_855
B1 F11 1.394(12) 2_855
B1 F11 1.394(12) .
B2 F23 1.328(9) .
B2 F23 1.328(9) 2_655
B2 F22 1.353(9) .
B2 F22 1.353(9) 2_655
B2 F21 1.389(9) 2_655
B2 F21 1.389(9) .
B2 F24 1.406(9) .
B2 F24 1.406(9) 2_655
B3 F33 1.351(10) .
B3 F31 1.355(10) .
B3 F34 1.356(10) .
B3 F32 1.358(10) .
B3' F33' 1.349(10) .
B3' F32' 1.356(10) .
B3' F31' 1.356(10) .
B3' F34' 1.361(10) .
F21 F22 1.65(2) .
F22 F23 1.02(3) .
F23 F24 1.16(3) .
