#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/41/4344173.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_4344173
loop_
_publ_author_name
'Higashino, Toshiki'
'Jeannin, Olivier'
'Kawamoto, Tadashi'
'Lorcy, Dominique'
'Mori, Takehiko'
'Fourmigué, Marc'
_publ_section_title
;
 A Single-Component Conductor Based on a Radical Gold Dithiolene Complex
 with Alkyl-Substituted Thiophene-2,3-dithiolate Ligand.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9908
_journal_page_last               9913
_journal_paper_doi               10.1021/acs.inorgchem.5b01678
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C12 H12 Au S6, C24 H20 P'
_chemical_formula_sum            'C36 H32 Au P S6'
_chemical_formula_weight         884.91
_chemical_name_common
;
Tetraphenylphosphonium bis(4,5-dimethylthiophene-2,3-dithiolate)gold
;
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.7815(16)
_cell_angle_beta                 97.6679(13)
_cell_angle_gamma                104.6311(12)
_cell_formula_units_Z            2
_cell_length_a                   10.6373(5)
_cell_length_b                   11.9558(19)
_cell_length_c                   14.8591(6)
_cell_measurement_reflns_used    5758
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.56
_cell_volume                     1755.5(3)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_av_sigmaI/netI    0.0642
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38540
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.56
_exptl_absorpt_coefficient_mu    4.618
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         8017
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.220
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+12.3678P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1400
_refine_ls_wR_factor_ref         0.1523
_reflns_number_gt                5311
_reflns_number_total             8017
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01678_si_002.cif
_cod_data_source_block           4a
_cod_depositor_comments
'Adding full bibliography for 4344171--4344175.cif.'
_cod_original_cell_volume        1755.467(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4344173
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7131(10) -0.1651(9) 1.4019(7) 0.059(3) Uani 1 1 d . . .
C2 C 0.7908(10) -0.2276(9) 1.3643(7) 0.060(3) Uani 1 1 d . . .
C3 C 0.5496(11) -0.3221(10) 1.2994(9) 0.071(3) Uani 1 1 d . . .
C4 C 0.5721(13) -0.2176(13) 1.3642(8) 0.080(4) Uani 1 1 d . . .
C5 C 0.4163(12) -0.4063(12) 1.2444(9) 0.093(4) Uani 1 1 d . . .
H5A H 0.4302 -0.4740 1.2040 0.140 Uiso 1 1 calc R . .
H5B H 0.3725 -0.3651 1.2072 0.140 Uiso 1 1 calc R . .
H5C H 0.3624 -0.4327 1.2872 0.140 Uiso 1 1 calc R . .
C6 C 0.4842(12) -0.1624(10) 1.3916(8) 0.074(3) Uani 1 1 d . . .
H6A H 0.5294 -0.0895 1.4381 0.111 Uiso 1 1 calc R . .
H6B H 0.4218 -0.2132 1.4177 0.111 Uiso 1 1 calc R . .
H6C H 0.4381 -0.1447 1.3386 0.111 Uiso 1 1 calc R . .
S4A S 0.9650(4) 0.5221(4) 1.1499(3) 0.0565(10) Uani 0.772(7) 1 d PD A 1
S5A S 1.1270(5) 0.3672(4) 1.0223(3) 0.0675(11) Uani 0.772(7) 1 d PD A 1
S6A S 1.1869(5) 0.2830(4) 1.2005(3) 0.0658(14) Uani 0.772(7) 1 d PD A 1
C7A C 1.0505(18) 0.4242(14) 1.1897(10) 0.045(3) Uani 0.772(7) 1 d PD A 1
C8A C 1.1141(13) 0.3688(12) 1.1387(10) 0.056(3) Uani 0.772(7) 1 d PD A 1
C9A C 1.1205(15) 0.328(2) 1.2975(14) 0.075(5) Uani 0.772(7) 1 d PD A 1
C10A C 1.0490(13) 0.4032(11) 1.2834(9) 0.054(3) Uani 0.772(7) 1 d PD A 1
C11A C 1.139(3) 0.273(2) 1.3793(14) 0.097(8) Uani 0.772(7) 1 d PD A 1
H11A H 1.1956 0.2228 1.3684 0.145 Uiso 0.772(7) 1 calc PR A 1
H11B H 1.0546 0.2270 1.3862 0.145 Uiso 0.772(7) 1 calc PR A 1
H11C H 1.1790 0.3355 1.4355 0.145 Uiso 0.772(7) 1 calc PR A 1
C12A C 0.973(2) 0.4623(18) 1.3462(14) 0.078(6) Uani 0.772(7) 1 d PD A 1
H12A H 0.9325 0.5111 1.3150 0.117 Uiso 0.772(7) 1 calc PR A 1
H12B H 1.0315 0.5111 1.4031 0.117 Uiso 0.772(7) 1 calc PR A 1
H12C H 0.9048 0.4024 1.3606 0.117 Uiso 0.772(7) 1 calc PR A 1
S4B S 1.1040(15) 0.3930(14) 1.0510(12) 0.0565(10) Uani 0.228(7) 1 d PD A 2
S5B S 0.9313(17) 0.5583(16) 1.1553(11) 0.0675(11) Uani 0.228(7) 1 d PD A 2
S6B S 0.988(2) 0.4387(17) 1.3163(14) 0.0658(14) Uani 0.228(7) 1 d PD A 2
C7B C 1.069(8) 0.396(6) 1.168(3) 0.045(3) Uani 0.228(7) 1 d PD A 2
C8B C 1.002(4) 0.457(4) 1.203(3) 0.056(3) Uani 0.228(7) 1 d PD A 2
C9B C 1.070(6) 0.331(7) 1.304(5) 0.075(5) Uani 0.228(7) 1 d PD A 2
C10B C 1.120(4) 0.320(4) 1.224(3) 0.054(3) Uani 0.228(7) 1 d PD A 2
C11B C 1.096(12) 0.300(9) 1.398(5) 0.097(8) Uani 0.228(7) 1 d PD A 2
H11D H 1.0416 0.3298 1.4381 0.145 Uiso 0.228(7) 1 calc PR A 2
H11E H 1.1873 0.3352 1.4270 0.145 Uiso 0.228(7) 1 calc PR A 2
H11F H 1.0742 0.2147 1.3882 0.145 Uiso 0.228(7) 1 calc PR A 2
C12B C 1.207(8) 0.255(7) 1.189(5) 0.078(6) Uani 0.228(7) 1 d PD A 2
H12D H 1.2070 0.2546 1.1245 0.117 Uiso 0.228(7) 1 calc PR A 2
H12E H 1.1776 0.1740 1.1946 0.117 Uiso 0.228(7) 1 calc PR A 2
H12F H 1.2958 0.2916 1.2249 0.117 Uiso 0.228(7) 1 calc PR A 2
C13 C 0.7087(8) 0.0820(7) 1.1783(6) 0.0427(19) Uani 1 1 d . . .
C14 C 0.7793(9) 0.1170(8) 1.1116(7) 0.052(2) Uani 1 1 d . . .
H14 H 0.7547 0.1690 1.0788 0.062 Uiso 1 1 calc R . .
C15 C 0.8854(10) 0.0756(9) 1.0933(7) 0.062(3) Uani 1 1 d . . .
H15 H 0.9337 0.1015 1.0499 0.075 Uiso 1 1 calc R . .
C16 C 0.9192(10) -0.0043(10) 1.1398(8) 0.070(3) Uani 1 1 d . . .
H16 H 0.9888 -0.0347 1.1265 0.084 Uiso 1 1 calc R . .
C17 C 0.8507(10) -0.0386(9) 1.2050(8) 0.061(3) Uani 1 1 d . . .
H17 H 0.8762 -0.0904 1.2377 0.073 Uiso 1 1 calc R . .
C18 C 0.7412(10) 0.0026(9) 1.2244(7) 0.059(2) Uani 1 1 d . . .
H18 H 0.6928 -0.0237 1.2676 0.071 Uiso 1 1 calc R . .
C19 C 0.5338(8) 0.2187(7) 1.1226(6) 0.0435(19) Uani 1 1 d . . .
C20 C 0.6263(9) 0.3246(8) 1.1177(7) 0.057(2) Uani 1 1 d . . .
H20 H 0.7071 0.3551 1.1595 0.068 Uiso 1 1 calc R . .
C21 C 0.5945(11) 0.3821(9) 1.0499(8) 0.062(3) Uani 1 1 d . . .
H21 H 0.6548 0.4512 1.0454 0.074 Uiso 1 1 calc R . .
C22 C 0.4748(11) 0.3376(9) 0.9896(8) 0.063(3) Uani 1 1 d . . .
H22 H 0.4545 0.3760 0.9436 0.076 Uiso 1 1 calc R . .
C23 C 0.3834(11) 0.2358(10) 0.9964(7) 0.065(3) Uani 1 1 d . . .
H23 H 0.3016 0.2070 0.9557 0.078 Uiso 1 1 calc R . .
C24 C 0.4127(9) 0.1777(8) 1.0624(6) 0.045(2) Uani 1 1 d . . .
H24 H 0.3504 0.1098 1.0669 0.054 Uiso 1 1 calc R . .
C25 C 0.4340(8) 0.0226(7) 1.2067(6) 0.046(2) Uani 1 1 d . . .
C26 C 0.3483(9) 0.0414(9) 1.2665(7) 0.052(2) Uani 1 1 d . . .
H26 H 0.3690 0.1133 1.3114 0.063 Uiso 1 1 calc R . .
C27 C 0.2307(9) -0.0472(10) 1.2597(7) 0.064(3) Uani 1 1 d . . .
H27 H 0.1731 -0.0339 1.2999 0.077 Uiso 1 1 calc R . .
C28 C 0.2001(10) -0.1540(10) 1.1937(8) 0.064(3) Uani 1 1 d . . .
H28 H 0.1214 -0.2128 1.1887 0.077 Uiso 1 1 calc R . .
C29 C 0.2867(10) -0.1735(9) 1.1349(8) 0.065(3) Uani 1 1 d . . .
H29 H 0.2667 -0.2458 1.0905 0.079 Uiso 1 1 calc R . .
C30 C 0.4031(9) -0.0857(8) 1.1422(7) 0.055(2) Uani 1 1 d . . .
H30 H 0.4616 -0.0998 1.1029 0.066 Uiso 1 1 calc R . .
C31 C 0.6260(9) 0.2464(8) 1.3221(6) 0.047(2) Uani 1 1 d . . .
C32 C 0.7092(11) 0.2288(10) 1.3916(7) 0.065(3) Uani 1 1 d . . .
H32 H 0.7431 0.1639 1.3798 0.078 Uiso 1 1 calc R . .
C33 C 0.7443(12) 0.3059(11) 1.4798(8) 0.076(3) Uani 1 1 d . . .
H33 H 0.8017 0.2938 1.5273 0.091 Uiso 1 1 calc R . .
C34 C 0.6919(14) 0.4027(11) 1.4961(8) 0.082(4) Uani 1 1 d . . .
H34 H 0.7136 0.4552 1.5552 0.098 Uiso 1 1 calc R . .
C35 C 0.6105(14) 0.4197(11) 1.4267(9) 0.086(4) Uani 1 1 d . . .
H35 H 0.5772 0.4849 1.4387 0.103 Uiso 1 1 calc R . .
C36 C 0.5734(11) 0.3424(10) 1.3363(7) 0.066(3) Uani 1 1 d . . .
H36 H 0.5166 0.3549 1.2886 0.079 Uiso 1 1 calc R . .
P1 P 0.5767(2) 0.1419(2) 1.20757(16) 0.0431(5) Uani 1 1 d . . .
S1 S 0.7756(3) -0.0253(3) 1.4867(2) 0.0684(7) Uani 1 1 d . . .
S2 S 0.9630(3) -0.1848(3) 1.3941(2) 0.0676(7) Uani 1 1 d . . .
S3 S 0.6971(3) -0.3567(3) 1.2803(2) 0.0797(9) Uani 1 1 d . . .
Au1 Au 1.0000 0.0000 1.5000 0.05645(18) Uani 1 2 d S . .
Au2 Au 1.0000 0.5000 1.0000 0.0629(2) Uani 1 2 d SD . .
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'
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'
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
C2 C1 C4 114.6(11) . .
C2 C1 S1 123.7(8) . .
C4 C1 S1 121.7(10) . .
C1 C2 S2 124.7(8) . .
C1 C2 S3 111.4(8) . .
S2 C2 S3 123.9(7) . .
C4 C3 C5 127.5(12) . .
C4 C3 S3 112.7(9) . .
C5 C3 S3 119.7(10) . .
C6 C4 C3 128.3(12) . .
C6 C4 C1 121.1(13) . .
C3 C4 C1 110.6(13) . .
C3 C5 H5A 109.5 . .
C3 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C3 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C4 C6 H6A 109.5 . .
C4 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C4 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C7A S4A Au2 100.7(5) . .
C8A S5A Au2 97.6(5) . .
C9A S6A C8A 91.3(8) . .
C8A C7A C10A 116.6(12) . .
C8A C7A S4A 122.5(11) . .
C10A C7A S4A 120.8(10) . .
C7A C8A S5A 128.1(11) . .
C7A C8A S6A 110.2(11) . .
S5A C8A S6A 121.7(9) . .
C10A C9A C11A 129.3(19) . .
C10A C9A S6A 111.9(12) . .
C11A C9A S6A 118.6(16) . .
C9A C10A C7A 109.9(14) . .
C9A C10A C12A 130.5(15) . .
C7A C10A C12A 119.6(14) . .
C9A C11A H11A 109.5 . .
C9A C11A H11B 109.5 . .
H11A C11A H11B 109.5 . .
C9A C11A H11C 109.5 . .
H11A C11A H11C 109.5 . .
H11B C11A H11C 109.5 . .
C10A C12A H12A 109.5 . .
C10A C12A H12B 109.5 . .
H12A C12A H12B 109.5 . .
C10A C12A H12C 109.5 . .
H12A C12A H12C 109.5 . .
H12B C12A H12C 109.5 . .
C7B S4B Au2 104.7(15) . .
C8B S5B Au2 92.7(14) . .
C9B S6B C8B 92(3) . .
C8B C7B C10B 118(4) . .
C8B C7B S4B 122(3) . .
C10B C7B S4B 120(3) . .
C7B C8B S6B 110(3) . .
C7B C8B S5B 128(3) . .
S6B C8B S5B 122(2) . .
C10B C9B C11B 137(5) . .
C10B C9B S6B 112(4) . .
C11B C9B S6B 109(5) . .
C9B C10B C12B 133(4) . .
C9B C10B C7B 108(4) . .
C12B C10B C7B 120(4) . .
C9B C11B H11D 109.5 . .
C9B C11B H11E 109.5 . .
H11D C11B H11E 109.5 . .
C9B C11B H11F 109.5 . .
H11D C11B H11F 109.5 . .
H11E C11B H11F 109.5 . .
C10B C12B H12D 109.5 . .
C10B C12B H12E 109.5 . .
H12D C12B H12E 109.5 . .
C10B C12B H12F 109.5 . .
H12D C12B H12F 109.5 . .
H12E C12B H12F 109.5 . .
C18 C13 C14 119.9(9) . .
C18 C13 P1 118.7(7) . .
C14 C13 P1 121.4(7) . .
C15 C14 C13 120.9(9) . .
C15 C14 H14 119.5 . .
C13 C14 H14 119.5 . .
C16 C15 C14 119.5(10) . .
C16 C15 H15 120.3 . .
C14 C15 H15 120.3 . .
C17 C16 C15 119.8(10) . .
C17 C16 H16 120.1 . .
C15 C16 H16 120.1 . .
C16 C17 C18 121.5(10) . .
C16 C17 H17 119.3 . .
C18 C17 H17 119.3 . .
C13 C18 C17 118.3(9) . .
C13 C18 H18 120.8 . .
C17 C18 H18 120.8 . .
C24 C19 C20 119.6(8) . .
C24 C19 P1 121.4(7) . .
C20 C19 P1 119.0(7) . .
C21 C20 C19 119.0(9) . .
C21 C20 H20 120.5 . .
C19 C20 H20 120.5 . .
C22 C21 C20 120.1(10) . .
C22 C21 H21 119.9 . .
C20 C21 H21 119.9 . .
C21 C22 C23 120.6(10) . .
C21 C22 H22 119.7 . .
C23 C22 H22 119.7 . .
C24 C23 C22 120.3(10) . .
C24 C23 H23 119.9 . .
C22 C23 H23 119.9 . .
C23 C24 C19 120.5(9) . .
C23 C24 H24 119.8 . .
C19 C24 H24 119.8 . .
C30 C25 C26 118.9(8) . .
C30 C25 P1 120.7(7) . .
C26 C25 P1 120.2(7) . .
C25 C26 C27 120.3(9) . .
C25 C26 H26 119.8 . .
C27 C26 H26 119.8 . .
C28 C27 C26 120.0(10) . .
C28 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C27 C28 C29 119.7(9) . .
C27 C28 H28 120.2 . .
C29 C28 H28 120.2 . .
C28 C29 C30 120.0(10) . .
C28 C29 H29 120.0 . .
C30 C29 H29 120.0 . .
C25 C30 C29 121.0(9) . .
C25 C30 H30 119.5 . .
C29 C30 H30 119.5 . .
C32 C31 C36 121.6(9) . .
C32 C31 P1 120.4(8) . .
C36 C31 P1 118.0(8) . .
C31 C32 C33 120.8(11) . .
C31 C32 H32 119.6 . .
C33 C32 H32 119.6 . .
C32 C33 C34 118.7(11) . .
C32 C33 H33 120.6 . .
C34 C33 H33 120.6 . .
C35 C34 C33 119.9(11) . .
C35 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
C34 C35 C36 122.4(12) . .
C34 C35 H35 118.8 . .
C36 C35 H35 118.8 . .
C31 C36 C35 116.5(11) . .
C31 C36 H36 121.7 . .
C35 C36 H36 121.7 . .
C19 P1 C13 109.1(4) . .
C19 P1 C25 108.9(4) . .
C13 P1 C25 109.8(4) . .
C19 P1 C31 108.4(5) . .
C13 P1 C31 111.2(4) . .
C25 P1 C31 109.5(5) . .
C1 S1 Au1 100.1(4) . .
C2 S2 Au1 99.9(4) . .
C2 S3 C3 90.6(6) . .
S1 Au1 S1 179.999(1) . 2_758
S1 Au1 S2 91.52(19) . .
S1 Au1 S2 88.48(18) 2_758 .
S1 Au1 S2 88.48(18) . 2_758
S1 Au1 S2 91.52(19) 2_758 2_758
S2 Au1 S2 179.999(2) . 2_758
S4B Au2 S4B 179.999(7) . 2_767
S4B Au2 S4A 102.1(5) . 2_767
S4B Au2 S4A 77.9(5) 2_767 2_767
S4B Au2 S4A 77.9(5) . .
S4B Au2 S4A 102.1(5) 2_767 .
S4A Au2 S4A 179.999(1) 2_767 .
S4B Au2 S5A 13.2(4) . .
S4B Au2 S5A 166.8(4) 2_767 .
S4A Au2 S5A 88.9(2) 2_767 .
S4A Au2 S5A 91.1(2) . .
S4B Au2 S5A 166.8(4) . 2_767
S4B Au2 S5A 13.2(4) 2_767 2_767
S4A Au2 S5A 91.1(2) 2_767 2_767
S4A Au2 S5A 88.9(2) . 2_767
S5A Au2 S5A 180.000(2) . 2_767
S4B Au2 S5B 91.7(6) . .
S4B Au2 S5B 88.3(6) 2_767 .
S4A Au2 S5B 166.2(4) 2_767 .
S4A Au2 S5B 13.8(4) . .
S5A Au2 S5B 104.9(4) . .
S5A Au2 S5B 75.1(4) 2_767 .
S4B Au2 S5B 88.3(6) . 2_767
S4B Au2 S5B 91.7(6) 2_767 2_767
S4A Au2 S5B 13.8(4) 2_767 2_767
S4A Au2 S5B 166.2(4) . 2_767
S5A Au2 S5B 75.1(4) . 2_767
S5A Au2 S5B 104.9(4) 2_767 2_767
S5B Au2 S5B 179.999(4) . 2_767
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.349(15) .
C1 C4 1.454(15) .
C1 S1 1.783(12) .
C2 S2 1.741(11) .
C2 S3 1.743(12) .
C3 C4 1.357(18) .
C3 C5 1.525(16) .
C3 S3 1.764(13) .
C4 C6 1.334(17) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
S4A C7A 1.795(13) .
S4A Au2 2.280(10) .
S5A C8A 1.750(16) .
S5A Au2 2.374(6) .
S6A C9A 1.74(2) .
S6A C8A 1.759(14) .
C7A C8A 1.275(19) .
C7A C10A 1.467(18) .
C9A C10A 1.34(2) .
C9A C11A 1.507(19) .
C10A C12A 1.50(2) .
C11A H11A 0.9600 .
C11A H11B 0.9600 .
C11A H11C 0.9600 .
C12A H12A 0.9600 .
C12A H12B 0.9600 .
C12A H12C 0.9600 .
S4B C7B 1.82(4) .
S4B Au2 2.079(15) .
S5B C8B 1.79(4) .
S5B Au2 2.529(17) .
S6B C9B 1.72(5) .
S6B C8B 1.76(4) .
C7B C8B 1.24(5) .
C7B C10B 1.50(4) .
C9B C10B 1.36(5) .
C9B C11B 1.52(4) .
C10B C12B 1.44(4) .
C11B H11D 0.9600 .
C11B H11E 0.9600 .
C11B H11F 0.9600 .
C12B H12D 0.9600 .
C12B H12E 0.9600 .
C12B H12F 0.9600 .
C13 C18 1.364(13) .
C13 C14 1.389(13) .
C13 P1 1.793(9) .
C14 C15 1.379(13) .
C14 H14 0.9300 .
C15 C16 1.378(15) .
C15 H15 0.9300 .
C16 C17 1.356(15) .
C16 H16 0.9300 .
C17 C18 1.415(13) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C24 1.377(12) .
C19 C20 1.415(12) .
C19 P1 1.783(10) .
C20 C21 1.382(14) .
C20 H20 0.9300 .
C21 C22 1.366(15) .
C21 H21 0.9300 .
C22 C23 1.384(15) .
C22 H22 0.9300 .
C23 C24 1.358(14) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C30 1.378(13) .
C25 C26 1.381(12) .
C25 P1 1.797(9) .
C26 C27 1.396(13) .
C26 H26 0.9300 .
C27 C28 1.376(15) .
C27 H27 0.9300 .
C28 C29 1.381(15) .
C28 H28 0.9300 .
C29 C30 1.382(13) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C32 1.354(14) .
C31 C36 1.391(14) .
C31 P1 1.815(11) .
C32 C33 1.382(16) .
C32 H32 0.9300 .
C33 C34 1.399(17) .
C33 H33 0.9300 .
C34 C35 1.338(18) .
C34 H34 0.9300 .
C35 C36 1.408(16) .
C35 H35 0.9300 .
C36 H36 0.9300 .
S1 Au1 2.305(3) .
S2 Au1 2.343(6) .
Au1 S1 2.305(3) 2_758
Au1 S2 2.343(6) 2_758
Au2 S4B 2.079(15) 2_767
Au2 S4A 2.280(10) 2_767
Au2 S5A 2.374(6) 2_767
Au2 S5B 2.529(17) 2_767
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
C4 C1 C2 S2 178.7(8) .
S1 C1 C2 S2 1.8(13) .
C4 C1 C2 S3 -0.5(11) .
S1 C1 C2 S3 -177.4(5) .
C5 C3 C4 C6 -3(2) .
S3 C3 C4 C6 176.2(10) .
C5 C3 C4 C1 178.9(11) .
S3 C3 C4 C1 -1.6(12) .
C2 C1 C4 C6 -176.6(10) .
S1 C1 C4 C6 0.4(15) .
C2 C1 C4 C3 1.4(13) .
S1 C1 C4 C3 178.4(8) .
Au2 S4A C7A C8A 2.9(16) .
Au2 S4A C7A C10A -176.5(13) .
C10A C7A C8A S5A 175.9(11) .
S4A C7A C8A S5A -3(2) .
C10A C7A C8A S6A -1.4(18) .
S4A C7A C8A S6A 179.2(11) .
Au2 S5A C8A C7A 1.8(14) .
Au2 S5A C8A S6A 178.8(7) .
C9A S6A C8A C7A 1.0(13) .
C9A S6A C8A S5A -176.5(9) .
C8A S6A C9A C10A -0.3(13) .
C8A S6A C9A C11A 174.9(17) .
C11A C9A C10A C7A -175(2) .
S6A C9A C10A C7A -0.4(17) .
C11A C9A C10A C12A 4(3) .
S6A C9A C10A C12A 178.8(14) .
C8A C7A C10A C9A 1(2) .
S4A C7A C10A C9A -179.4(13) .
C8A C7A C10A C12A -178.1(15) .
S4A C7A C10A C12A 1(2) .
Au2 S4B C7B C8B -4(8) .
Au2 S4B C7B C10B 176(5) .
C10B C7B C8B S6B 1(9) .
S4B C7B C8B S6B -180(4) .
C10B C7B C8B S5B 178(4) .
S4B C7B C8B S5B -3(12) .
C9B S6B C8B C7B -5(7) .
C9B S6B C8B S5B 178(4) .
Au2 S5B C8B C7B 6(7) .
Au2 S5B C8B S6B -177(3) .
C8B S6B C9B C10B 8(6) .
C8B S6B C9B C11B 173(7) .
C11B C9B C10B C12B 13(16) .
S6B C9B C10B C12B 172(7) .
C11B C9B C10B C7B -167(10) .
S6B C9B C10B C7B -8(7) .
C8B C7B C10B C9B 5(10) .
S4B C7B C10B C9B -175(6) .
C8B C7B C10B C12B -175(8) .
S4B C7B C10B C12B 6(9) .
C18 C13 C14 C15 -2.2(14) .
P1 C13 C14 C15 176.3(7) .
C13 C14 C15 C16 2.0(15) .
C14 C15 C16 C17 -2.0(16) .
C15 C16 C17 C18 2.3(17) .
C14 C13 C18 C17 2.4(14) .
P1 C13 C18 C17 -176.2(7) .
C16 C17 C18 C13 -2.5(16) .
C24 C19 C20 C21 -2.5(14) .
P1 C19 C20 C21 178.0(7) .
C19 C20 C21 C22 0.9(15) .
C20 C21 C22 C23 0.9(16) .
C21 C22 C23 C24 -1.1(15) .
C22 C23 C24 C19 -0.6(14) .
C20 C19 C24 C23 2.4(13) .
P1 C19 C24 C23 -178.2(7) .
C30 C25 C26 C27 -1.6(14) .
P1 C25 C26 C27 173.7(8) .
C25 C26 C27 C28 0.4(15) .
C26 C27 C28 C29 0.6(16) .
C27 C28 C29 C30 -0.4(17) .
C26 C25 C30 C29 1.9(15) .
P1 C25 C30 C29 -173.5(8) .
C28 C29 C30 C25 -0.8(17) .
C36 C31 C32 C33 0.3(16) .
P1 C31 C32 C33 -178.1(9) .
C31 C32 C33 C34 0.2(18) .
C32 C33 C34 C35 -0.6(19) .
C33 C34 C35 C36 1(2) .
C32 C31 C36 C35 -0.3(16) .
P1 C31 C36 C35 178.1(9) .
C34 C35 C36 C31 -0.1(19) .
C24 C19 P1 C13 113.3(7) .
C20 C19 P1 C13 -67.2(8) .
C24 C19 P1 C25 -6.5(8) .
C20 C19 P1 C25 173.0(7) .
C24 C19 P1 C31 -125.5(7) .
C20 C19 P1 C31 54.0(8) .
C18 C13 P1 C19 -168.7(7) .
C14 C13 P1 C19 12.7(8) .
C18 C13 P1 C25 -49.5(8) .
C14 C13 P1 C25 131.9(7) .
C18 C13 P1 C31 71.7(9) .
C14 C13 P1 C31 -106.8(8) .
C30 C25 P1 C19 83.2(9) .
C26 C25 P1 C19 -92.0(8) .
C30 C25 P1 C13 -36.2(9) .
C26 C25 P1 C13 148.6(7) .
C30 C25 P1 C31 -158.4(8) .
C26 C25 P1 C31 26.3(9) .
C32 C31 P1 C19 -154.4(8) .
C36 C31 P1 C19 27.2(9) .
C32 C31 P1 C13 -34.4(9) .
C36 C31 P1 C13 147.1(8) .
C32 C31 P1 C25 87.0(9) .
C36 C31 P1 C25 -91.4(8) .
C2 C1 S1 Au1 0.8(9) .
C4 C1 S1 Au1 -175.8(7) .
C1 C2 S2 Au1 -3.2(10) .
S3 C2 S2 Au1 175.9(6) .
C1 C2 S3 C3 -0.3(8) .
S2 C2 S3 C3 -179.5(7) .
C4 C3 S3 C2 1.2(9) .
C5 C3 S3 C2 -179.3(10) .
C1 S1 Au1 S1 -110(41) 2_758
C1 S1 Au1 S2 -2.1(3) .
C1 S1 Au1 S2 177.9(3) 2_758
C2 S2 Au1 S1 2.7(4) .
C2 S2 Au1 S1 -177.3(4) 2_758
C2 S2 Au1 S2 -72(39) 2_758
C7B S4B Au2 S4B -104(30) 2_767
C7B S4B Au2 S4A -175(3) 2_767
C7B S4B Au2 S4A 5(3) .
C7B S4B Au2 S5A -171(4) .
C7B S4B Au2 S5A 9(4) 2_767
C7B S4B Au2 S5B 5(3) .
C7B S4B Au2 S5B -175(3) 2_767
C7A S4A Au2 S4B -2.2(8) .
C7A S4A Au2 S4B 177.8(8) 2_767
C7A S4A Au2 S4A -95(21) 2_767
C7A S4A Au2 S5A -1.3(7) .
C7A S4A Au2 S5A 178.7(7) 2_767
C7A S4A Au2 S5B 180(2) .
C7A S4A Au2 S5B 0(2) 2_767
C8A S5A Au2 S4B 4(2) .
C8A S5A Au2 S4B -176(2) 2_767
C8A S5A Au2 S4A -179.8(4) 2_767
C8A S5A Au2 S4A 0.2(4) .
C8A S5A Au2 S5A -158(87) 2_767
C8A S5A Au2 S5B 0.5(6) .
C8A S5A Au2 S5B -179.5(6) 2_767
C8B S5B Au2 S4B -5.8(17) .
C8B S5B Au2 S4B 174.2(17) 2_767
C8B S5B Au2 S4A 176.2(19) 2_767
C8B S5B Au2 S4A -3.8(19) .
C8B S5B Au2 S5A -5.0(16) .
C8B S5B Au2 S5A 175.0(16) 2_767
C8B S5B Au2 S5B -127(18) 2_767
