#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:49:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179209 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/40/4314030.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_4314030
loop_
_publ_author_name
'Angelo Maspero'
'Ibrahim Kani'
'Ahmed A. Mohamed'
'Mohammad A. Omary'
'Richard J. Staples'
'John P. Fackler'
_publ_contact_author_address
; Department of Chemistry
    Texas A&M University
College Station, TX 77843
;
_publ_contact_author_email       fackler@mail.chem.tamu.edu
_publ_contact_author_name        'John P. Fackler'
_publ_section_title
;
 Syntheses and Structures of Dinuclear Gold(I) Dithiophosphonate Complexes
 and the Reaction of the Dithiophosphonate Complexes with Phosphines:
 Diverse Coordination Types
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5311
_journal_page_last               5319
_journal_paper_doi               10.1021/ic034114y
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C49 H54 Au2 O4 P4 S4'
_chemical_formula_weight         1352.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 95.118(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3551(4)
_cell_length_b                   22.8195(7)
_cell_length_c                   18.2119(6)
_cell_measurement_reflns_used    269
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.27
_cell_measurement_theta_min      3.44
_cell_volume                     5114.1(3)
_computing_cell_refinement       'SMART (Bruker, V4.050, 1995)'
_computing_data_collection       'ASTRO (Bruker, V4.050, 1995)'
_computing_data_reduction        'SAINT (Bruker, V5.A06, 1997)'
_computing_molecular_graphics    'SHELXTL (SIEMENS, 1994, ver 5.04)'
_computing_publication_material  'CIFTAB (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_method       'ω, 0.3 deg'
_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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31867
_diffrn_reflns_theta_full        27.72
_diffrn_reflns_theta_max         27.72
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.061
_exptl_absorpt_correction_T_max  0.942282
_exptl_absorpt_correction_T_min  0.651885
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.693
_refine_diff_density_min         -1.633
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         10819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.211
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0230P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0739
_reflns_number_gt                7163
_reflns_number_total             10819
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034114ysi20030604_012934_2.cif
_cod_data_source_block           complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4314030
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.092847(19) -0.198136(9) 0.807194(12) 0.03985(7) Uani 1 1 d . . .
Au2 Au 0.26683(2) -0.289766(10) 0.845544(13) 0.04747(8) Uani 1 1 d . . .
S1 S 0.08711(14) -0.22246(7) 0.68357(8) 0.0510(4) Uani 1 1 d . . .
S2 S -0.17697(15) -0.17886(8) 0.66168(11) 0.0689(5) Uani 1 1 d . . .
S3 S 0.24866(17) -0.34436(9) 0.73800(10) 0.0783(6) Uani 1 1 d . . .
S4 S 0.3651(3) -0.46002(14) 0.67621(16) 0.1631(15) Uani 1 1 d . . .
P1 P -0.02683(15) -0.16106(7) 0.64737(9) 0.0500(4) Uani 1 1 d . . .
P2 P 0.36858(19) -0.40588(9) 0.75800(12) 0.0802(7) Uani 1 1 d . . .
P3 P 0.08476(13) -0.17034(6) 0.92561(8) 0.0382(4) Uani 1 1 d . . .
P4 P 0.29451(13) -0.23803(6) 0.95178(8) 0.0390(4) Uani 1 1 d . . .
O1 O 0.0029(4) -0.15785(17) 0.5635(2) 0.0594(12) Uani 1 1 d . . .
O2 O 0.1064(5) 0.07445(19) 0.7631(3) 0.0851(16) Uani 1 1 d . . .
O3 O 0.4807(4) -0.3727(2) 0.7776(3) 0.0805(15) Uani 1 1 d . . .
O4 O 0.3318(6) -0.5301(3) 1.0372(6) 0.151(4) Uani 1 1 d . . .
C1 C -0.0519(10) -0.1080(7) 0.5132(5) 0.141(6) Uani 1 1 d . . .
H1A H -0.0994 -0.0823 0.5391 0.169 Uiso 1 1 calc R . .
C2 C 0.0371(11) -0.0737(4) 0.4740(5) 0.139(5) Uani 1 1 d . . .
H2A H 0.0076 -0.0385 0.4500 0.167 Uiso 1 1 calc R . .
H2B H 0.0986 -0.0634 0.5084 0.167 Uiso 1 1 calc R . .
C3 C 0.0672(10) -0.1177(4) 0.4196(5) 0.115(4) Uani 1 1 d . . .
H3A H 0.1296 -0.1403 0.4394 0.137 Uiso 1 1 calc R . .
H3B H 0.0849 -0.0987 0.3746 0.137 Uiso 1 1 calc R . .
C4 C -0.0296(10) -0.1564(4) 0.4047(6) 0.115(3) Uani 1 1 d . . .
H4A H -0.0636 -0.1493 0.3555 0.139 Uiso 1 1 calc R . .
H4B H -0.0077 -0.1972 0.4082 0.139 Uiso 1 1 calc R . .
C5 C -0.1078(11) -0.1431(5) 0.4608(8) 0.164(6) Uani 1 1 d . . .
H5A H -0.1711 -0.1227 0.4380 0.197 Uiso 1 1 calc R . .
H5B H -0.1316 -0.1789 0.4830 0.197 Uiso 1 1 calc R . .
C6 C 0.0111(5) -0.0905(2) 0.6853(3) 0.0480(16) Uani 1 1 d . . .
C7 C -0.0580(5) -0.0571(3) 0.7235(3) 0.0555(17) Uani 1 1 d . . .
H7A H -0.1259 -0.0723 0.7314 0.067 Uiso 1 1 calc R . .
C8 C -0.0307(6) -0.0027(3) 0.7503(4) 0.0587(18) Uani 1 1 d . . .
H8A H -0.0790 0.0185 0.7762 0.070 Uiso 1 1 calc R . .
C9 C 0.0680(6) 0.0200(3) 0.7387(4) 0.0617(19) Uani 1 1 d . . .
C10 C 0.1413(6) -0.0122(3) 0.7016(4) 0.075(2) Uani 1 1 d . . .
H10A H 0.2094 0.0032 0.6949 0.089 Uiso 1 1 calc R . .
C11 C 0.1128(6) -0.0666(3) 0.6750(4) 0.066(2) Uani 1 1 d . . .
H11A H 0.1617 -0.0880 0.6497 0.079 Uiso 1 1 calc R . .
C12 C 0.0376(7) 0.1101(3) 0.8036(5) 0.104(3) Uani 1 1 d . . .
H12A H 0.0746 0.1459 0.8178 0.155 Uiso 1 1 calc R . .
H12B H 0.0201 0.0894 0.8469 0.155 Uiso 1 1 calc R . .
H12C H -0.0280 0.1189 0.7733 0.155 Uiso 1 1 calc R . .
C13 C 0.5200(9) -0.3180(7) 0.7302(7) 0.145(5) Uani 1 1 d . . .
H13A H 0.4639 -0.3011 0.6950 0.174 Uiso 1 1 calc R . .
C14 C 0.609(2) -0.3494(10) 0.6966(9) 0.260(12) Uani 1 1 d . . .
H14A H 0.5960 -0.3913 0.6929 0.311 Uiso 1 1 calc R . .
H14B H 0.6215 -0.3339 0.6485 0.311 Uiso 1 1 calc R . .
C15 C 0.6967(17) -0.3355(8) 0.7513(12) 0.231(12) Uani 1 1 d . . .
H15A H 0.7251 -0.3720 0.7725 0.278 Uiso 1 1 calc R . .
H15B H 0.7544 -0.3175 0.7265 0.278 Uiso 1 1 calc R . .
C16 C 0.6737(13) -0.3000(8) 0.8072(10) 0.206(8) Uani 1 1 d . . .
H16A H 0.7301 -0.2708 0.8169 0.248 Uiso 1 1 calc R . .
H16B H 0.6670 -0.3224 0.8518 0.248 Uiso 1 1 calc R . .
C17 C 0.5780(11) -0.2746(5) 0.7834(7) 0.135(4) Uani 1 1 d . . .
H17A H 0.5902 -0.2379 0.7586 0.162 Uiso 1 1 calc R . .
H17B H 0.5352 -0.2669 0.8245 0.162 Uiso 1 1 calc R . .
C18 C 0.3570(5) -0.4404(3) 0.8427(5) 0.071(2) Uani 1 1 d . . .
C19 C 0.3894(6) -0.4151(3) 0.9099(4) 0.068(2) Uani 1 1 d . . .
H19A H 0.4182 -0.3775 0.9103 0.081 Uiso 1 1 calc R . .
C20 C 0.3813(6) -0.4429(3) 0.9765(5) 0.077(2) Uani 1 1 d . . .
H20A H 0.4038 -0.4238 1.0204 0.093 Uiso 1 1 calc R . .
C21 C 0.3403(7) -0.4984(4) 0.9780(7) 0.100(3) Uani 1 1 d . . .
C22 C 0.3074(7) -0.5257(4) 0.9114(7) 0.107(4) Uani 1 1 d . . .
H22A H 0.2811 -0.5638 0.9109 0.129 Uiso 1 1 calc R . .
C23 C 0.3138(7) -0.4965(4) 0.8474(6) 0.106(3) Uani 1 1 d . . .
H23A H 0.2878 -0.5149 0.8038 0.127 Uiso 1 1 calc R . .
C24 C 0.3754(10) -0.5088(5) 1.1051(6) 0.163(7) Uani 1 1 d . . .
H24A H 0.3625 -0.5365 1.1431 0.245 Uiso 1 1 calc R . .
H24B H 0.3417 -0.4721 1.1152 0.245 Uiso 1 1 calc R . .
H24C H 0.4523 -0.5032 1.1040 0.245 Uiso 1 1 calc R . .
C25 C 0.1690(5) -0.2164(2) 0.9908(3) 0.0401(14) Uani 1 1 d . . .
H25A H 0.1867 -0.1949 1.0363 0.048 Uiso 1 1 calc R . .
H25B H 0.1286 -0.2511 1.0023 0.048 Uiso 1 1 calc R . .
C26 C -0.0536(5) -0.1743(2) 0.9504(3) 0.0411(14) Uani 1 1 d . . .
C27 C -0.0825(5) -0.1930(2) 1.0184(4) 0.0563(17) Uani 1 1 d . . .
H27A H -0.0291 -0.2042 1.0549 0.068 Uiso 1 1 calc R . .
C28 C -0.1911(7) -0.1949(3) 1.0319(4) 0.068(2) Uani 1 1 d . . .
H28A H -0.2105 -0.2084 1.0770 0.082 Uiso 1 1 calc R . .
C29 C -0.2694(6) -0.1771(3) 0.9795(5) 0.072(2) Uani 1 1 d . . .
H29A H -0.3420 -0.1775 0.9894 0.086 Uiso 1 1 calc R . .
C30 C -0.2417(6) -0.1586(3) 0.9127(4) 0.073(2) Uani 1 1 d . . .
H30A H -0.2954 -0.1465 0.8768 0.088 Uiso 1 1 calc R . .
C31 C -0.1345(6) -0.1576(3) 0.8979(4) 0.0613(18) Uani 1 1 d . . .
H31A H -0.1165 -0.1456 0.8518 0.074 Uiso 1 1 calc R . .
C32 C 0.1281(5) -0.0957(2) 0.9460(3) 0.0478(16) Uani 1 1 d . . .
C33 C 0.1193(6) -0.0718(3) 1.0146(4) 0.072(2) Uani 1 1 d . . .
H33A H 0.0904 -0.0939 1.0511 0.086 Uiso 1 1 calc R . .
C34 C 0.1540(8) -0.0143(3) 1.0295(5) 0.094(3) Uani 1 1 d . . .
H34A H 0.1479 0.0018 1.0759 0.113 Uiso 1 1 calc R . .
C35 C 0.1967(7) 0.0183(3) 0.9764(6) 0.091(3) Uani 1 1 d . . .
H35A H 0.2189 0.0566 0.9863 0.110 Uiso 1 1 calc R . .
C36 C 0.2066(7) -0.0055(3) 0.9089(5) 0.092(3) Uani 1 1 d . . .
H36A H 0.2369 0.0167 0.8730 0.110 Uiso 1 1 calc R . .
C37 C 0.1720(6) -0.0624(3) 0.8925(4) 0.066(2) Uani 1 1 d . . .
H37A H 0.1785 -0.0780 0.8459 0.079 Uiso 1 1 calc R . .
C38 C 0.3752(5) -0.2762(2) 1.0253(3) 0.0388(14) Uani 1 1 d . . .
C39 C 0.4823(5) -0.2866(2) 1.0153(3) 0.0503(16) Uani 1 1 d . . .
H39A H 0.5110 -0.2724 0.9732 0.060 Uiso 1 1 calc R . .
C40 C 0.5480(6) -0.3174(3) 1.0664(4) 0.067(2) Uani 1 1 d . . .
H40A H 0.6205 -0.3240 1.0590 0.081 Uiso 1 1 calc R . .
C41 C 0.5062(7) -0.3385(3) 1.1282(4) 0.073(2) Uani 1 1 d . . .
H41A H 0.5503 -0.3593 1.1631 0.088 Uiso 1 1 calc R . .
C42 C 0.3988(7) -0.3288(3) 1.1387(4) 0.073(2) Uani 1 1 d . . .
H42A H 0.3706 -0.3429 1.1810 0.087 Uiso 1 1 calc R . .
C43 C 0.3321(6) -0.2981(2) 1.0865(3) 0.0567(17) Uani 1 1 d . . .
H43A H 0.2590 -0.2924 1.0931 0.068 Uiso 1 1 calc R . .
C44 C 0.3707(5) -0.1707(2) 0.9401(3) 0.0447(15) Uani 1 1 d . . .
C45 C 0.4007(5) -0.1559(3) 0.8704(4) 0.0596(19) Uani 1 1 d . . .
H45A H 0.3804 -0.1793 0.8296 0.072 Uiso 1 1 calc R . .
C46 C 0.4620(7) -0.1053(3) 0.8635(5) 0.081(2) Uani 1 1 d . . .
H46A H 0.4823 -0.0946 0.8174 0.098 Uiso 1 1 calc R . .
C47 C 0.4926(7) -0.0714(3) 0.9230(6) 0.088(3) Uani 1 1 d . . .
H47A H 0.5334 -0.0377 0.9174 0.106 Uiso 1 1 calc R . .
C48 C 0.4637(7) -0.0865(3) 0.9912(5) 0.077(2) Uani 1 1 d . . .
H48A H 0.4856 -0.0631 1.0317 0.093 Uiso 1 1 calc R . .
C49 C 0.4024(5) -0.1359(2) 1.0004(4) 0.0552(18) Uani 1 1 d . . .
H49A H 0.3825 -0.1459 1.0469 0.066 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'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
P3 Au1 S1 175.08(6) . . ?
P3 Au1 Au2 93.70(4) . . ?
S1 Au1 Au2 91.04(4) . . ?
P4 Au2 S3 176.76(6) . . ?
P4 Au2 Au1 83.53(4) . . ?
S3 Au2 Au1 99.37(5) . . ?
P1 S1 Au1 96.28(7) . . ?
P2 S3 Au2 101.79(9) . . ?
O1 P1 C6 104.5(3) . . ?
O1 P1 S2 116.1(2) . . ?
C6 P1 S2 110.9(2) . . ?
O1 P1 S1 97.36(17) . . ?
C6 P1 S1 109.9(2) . . ?
S2 P1 S1 116.79(11) . . ?
O3 P2 C18 98.8(3) . . ?
O3 P2 S4 115.9(2) . . ?
C18 P2 S4 113.2(3) . . ?
O3 P2 S3 108.4(2) . . ?
C18 P2 S3 110.5(2) . . ?
S4 P2 S3 109.58(14) . . ?
C26 P3 C32 105.3(3) . . ?
C26 P3 C25 107.7(3) . . ?
C32 P3 C25 105.4(3) . . ?
C26 P3 Au1 110.3(2) . . ?
C32 P3 Au1 114.9(2) . . ?
C25 P3 Au1 112.69(17) . . ?
C38 P4 C44 103.6(3) . . ?
C38 P4 C25 105.8(3) . . ?
C44 P4 C25 106.4(2) . . ?
C38 P4 Au2 114.18(17) . . ?
C44 P4 Au2 112.3(2) . . ?
C25 P4 Au2 113.80(19) . . ?
C1 O1 P1 117.6(4) . . ?
C9 O2 C12 118.2(6) . . ?
P2 O3 C13 122.9(5) . . ?
C21 O4 C24 119.0(10) . . ?
C5 C1 O1 98.4(11) . . ?
C5 C1 C2 107.5(9) . . ?
O1 C1 C2 110.0(8) . . ?
C3 C2 C1 101.2(8) . . ?
C2 C3 C4 106.1(9) . . ?
C5 C4 C3 108.2(9) . . ?
C1 C5 C4 105.9(11) . . ?
C7 C6 C11 117.2(6) . . ?
C7 C6 P1 122.5(5) . . ?
C11 C6 P1 120.3(5) . . ?
C8 C7 C6 122.6(7) . . ?
C9 C8 C7 119.2(6) . . ?
C8 C9 C10 120.6(6) . . ?
C8 C9 O2 125.2(6) . . ?
C10 C9 O2 114.2(7) . . ?
C11 C10 C9 119.6(7) . . ?
C10 C11 C6 120.8(6) . . ?
C14 C13 C17 104.6(11) . . ?
C14 C13 O3 96.7(14) . . ?
C17 C13 O3 108.0(8) . . ?
C15 C14 C13 98.4(13) . . ?
C16 C15 C14 117.3(18) . . ?
C15 C16 C17 104.6(16) . . ?
C16 C17 C13 105.9(11) . . ?
C19 C18 C23 114.3(8) . . ?
C19 C18 P2 123.7(5) . . ?
C23 C18 P2 122.0(7) . . ?
C20 C19 C18 123.4(7) . . ?
C21 C20 C19 120.0(9) . . ?
O4 C21 C20 125.9(12) . . ?
O4 C21 C22 115.6(10) . . ?
C20 C21 C22 118.5(9) . . ?
C23 C22 C21 119.8(9) . . ?
C22 C23 C18 124.0(9) . . ?
P4 C25 P3 110.7(3) . . ?
C31 C26 C27 118.5(6) . . ?
C31 C26 P3 117.3(5) . . ?
C27 C26 P3 124.2(5) . . ?
C28 C27 C26 119.9(7) . . ?
C29 C28 C27 120.5(7) . . ?
C30 C29 C28 120.0(7) . . ?
C29 C30 C31 120.3(7) . . ?
C26 C31 C30 120.9(7) . . ?
C33 C32 C37 119.4(6) . . ?
C33 C32 P3 120.7(5) . . ?
C37 C32 P3 119.9(5) . . ?
C32 C33 C34 119.9(7) . . ?
C35 C34 C33 120.3(8) . . ?
C34 C35 C36 119.8(8) . . ?
C35 C36 C37 121.0(8) . . ?
C32 C37 C36 119.6(7) . . ?
C43 C38 C39 119.6(6) . . ?
C43 C38 P4 123.0(5) . . ?
C39 C38 P4 117.2(5) . . ?
C40 C39 C38 121.1(6) . . ?
C41 C40 C39 119.6(7) . . ?
C40 C41 C42 119.9(7) . . ?
C41 C42 C43 120.4(7) . . ?
C38 C43 C42 119.2(6) . . ?
C49 C44 C45 120.3(5) . . ?
C49 C44 P4 120.2(4) . . ?
C45 C44 P4 119.4(5) . . ?
C44 C45 C46 118.2(7) . . ?
C47 C46 C45 121.1(7) . . ?
C48 C47 C46 120.3(7) . . ?
C47 C48 C49 120.6(7) . . ?
C48 C49 C44 119.5(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P3 2.2587(14) . ?
Au1 S1 2.3138(15) . ?
Au1 Au2 3.0353(3) . ?
Au2 P4 2.2664(15) . ?
Au2 S3 2.3151(17) . ?
S1 P1 2.053(2) . ?
S2 P1 1.939(3) . ?
S3 P2 2.050(3) . ?
S4 P2 1.933(3) . ?
P1 O1 1.604(4) . ?
P1 C6 1.798(6) . ?
P2 O3 1.592(5) . ?
P2 C18 1.748(9) . ?
P3 C26 1.808(6) . ?
P3 C32 1.815(6) . ?
P3 C25 1.838(5) . ?
P4 C38 1.819(6) . ?
P4 C44 1.825(6) . ?
P4 C25 1.830(6) . ?
O1 C1 1.576(13) . ?
O2 C9 1.390(7) . ?
O2 C12 1.427(8) . ?
O3 C13 1.616(13) . ?
O4 C21 1.310(10) . ?
O4 C24 1.391(14) . ?
C1 C5 1.382(15) . ?
C1 C2 1.572(15) . ?
C2 C3 1.481(10) . ?
C3 C4 1.491(12) . ?
C4 C5 1.499(13) . ?
C6 C7 1.379(7) . ?
C6 C11 1.397(9) . ?
C7 C8 1.365(8) . ?
C8 C9 1.358(9) . ?
C9 C10 1.387(9) . ?
C10 C11 1.369(8) . ?
C13 C14 1.49(2) . ?
C13 C17 1.520(15) . ?
C14 C15 1.44(2) . ?
C15 C16 1.350(18) . ?
C16 C17 1.354(15) . ?
C18 C19 1.379(9) . ?
C18 C23 1.393(10) . ?
C19 C20 1.381(9) . ?
C20 C21 1.366(10) . ?
C21 C22 1.391(13) . ?
C22 C23 1.352(12) . ?
C26 C31 1.374(8) . ?
C26 C27 1.387(8) . ?
C27 C28 1.387(9) . ?
C28 C29 1.358(10) . ?
C29 C30 1.362(9) . ?
C30 C31 1.375(9) . ?
C32 C33 1.377(8) . ?
C32 C37 1.382(8) . ?
C33 C34 1.401(9) . ?
C34 C35 1.363(10) . ?
C35 C36 1.360(10) . ?
C36 C37 1.392(9) . ?
C38 C43 1.373(8) . ?
C38 C39 1.372(8) . ?
C39 C40 1.373(8) . ?
C40 C41 1.367(9) . ?
C41 C42 1.375(10) . ?
C42 C43 1.391(9) . ?
C44 C49 1.383(8) . ?
C44 C45 1.395(8) . ?
C45 C46 1.392(9) . ?
C46 C47 1.359(10) . ?
C47 C48 1.366(10) . ?
C48 C49 1.378(8) . ?
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P3 Au1 Au2 P4 -18.92(5) . . . . ?
S1 Au1 Au2 P4 162.39(6) . . . . ?
P3 Au1 Au2 S3 162.52(7) . . . . ?
S1 Au1 Au2 S3 -16.17(7) . . . . ?
P3 Au1 S1 P1 17.1(7) . . . . ?
Au2 Au1 S1 P1 -178.31(7) . . . . ?
P4 Au2 S3 P2 24.1(13) . . . . ?
Au1 Au2 S3 P2 177.87(10) . . . . ?
Au1 S1 P1 O1 157.64(18) . . . . ?
Au1 S1 P1 C6 49.3(2) . . . . ?
Au1 S1 P1 S2 -78.09(11) . . . . ?
Au2 S3 P2 O3 -55.4(2) . . . . ?
Au2 S3 P2 C18 51.9(3) . . . . ?
Au2 S3 P2 S4 177.29(17) . . . . ?
S1 Au1 P3 C26 38.4(7) . . . . ?
Au2 Au1 P3 C26 -126.11(19) . . . . ?
S1 Au1 P3 C32 -80.5(7) . . . . ?
Au2 Au1 P3 C32 115.0(2) . . . . ?
S1 Au1 P3 C25 158.8(7) . . . . ?
Au2 Au1 P3 C25 -5.7(2) . . . . ?
S3 Au2 P4 C38 -40.9(13) . . . . ?
Au1 Au2 P4 C38 165.2(2) . . . . ?
S3 Au2 P4 C44 76.6(13) . . . . ?
Au1 Au2 P4 C44 -77.3(2) . . . . ?
S3 Au2 P4 C25 -162.5(12) . . . . ?
Au1 Au2 P4 C25 43.62(18) . . . . ?
C6 P1 O1 C1 -57.9(7) . . . . ?
S2 P1 O1 C1 64.5(7) . . . . ?
S1 P1 O1 C1 -170.7(6) . . . . ?
C18 P2 O3 C13 -161.7(7) . . . . ?
S4 P2 O3 C13 77.1(7) . . . . ?
S3 P2 O3 C13 -46.5(7) . . . . ?
P1 O1 C1 C5 -118.6(8) . . . . ?
P1 O1 C1 C2 129.2(6) . . . . ?
C5 C1 C2 C3 -34.3(12) . . . . ?
O1 C1 C2 C3 71.9(9) . . . . ?
C1 C2 C3 C4 25.9(10) . . . . ?
C2 C3 C4 C5 -11.1(11) . . . . ?
O1 C1 C5 C4 -86.4(9) . . . . ?
C2 C1 C5 C4 27.8(13) . . . . ?
C3 C4 C5 C1 -11.0(13) . . . . ?
O1 P1 C6 C7 130.1(5) . . . . ?
S2 P1 C6 C7 4.3(6) . . . . ?
S1 P1 C6 C7 -126.3(5) . . . . ?
O1 P1 C6 C11 -48.2(6) . . . . ?
S2 P1 C6 C11 -174.0(5) . . . . ?
S1 P1 C6 C11 55.4(6) . . . . ?
C11 C6 C7 C8 0.5(9) . . . . ?
P1 C6 C7 C8 -177.8(5) . . . . ?
C6 C7 C8 C9 0.5(10) . . . . ?
C7 C8 C9 C10 -1.5(11) . . . . ?
C7 C8 C9 O2 -179.6(6) . . . . ?
C12 O2 C9 C8 -0.2(10) . . . . ?
C12 O2 C9 C10 -178.4(7) . . . . ?
C8 C9 C10 C11 1.6(11) . . . . ?
O2 C9 C10 C11 179.9(6) . . . . ?
C9 C10 C11 C6 -0.6(11) . . . . ?
C7 C6 C11 C10 -0.4(10) . . . . ?
P1 C6 C11 C10 178.0(5) . . . . ?
P2 O3 C13 C14 -109.4(10) . . . . ?
P2 O3 C13 C17 142.9(7) . . . . ?
C17 C13 C14 C15 19(2) . . . . ?
O3 C13 C14 C15 -91.5(16) . . . . ?
C13 C14 C15 C16 -3(3) . . . . ?
C14 C15 C16 C17 -17(3) . . . . ?
C15 C16 C17 C13 28.0(17) . . . . ?
C14 C13 C17 C16 -30.7(17) . . . . ?
O3 C13 C17 C16 71.4(13) . . . . ?
O3 P2 C18 C19 36.4(6) . . . . ?
S4 P2 C18 C19 159.6(5) . . . . ?
S3 P2 C18 C19 -77.0(6) . . . . ?
O3 P2 C18 C23 -143.4(6) . . . . ?
S4 P2 C18 C23 -20.3(7) . . . . ?
S3 P2 C18 C23 103.1(6) . . . . ?
C23 C18 C19 C20 0.7(11) . . . . ?
P2 C18 C19 C20 -179.2(6) . . . . ?
C18 C19 C20 C21 0.5(12) . . . . ?
C24 O4 C21 C20 -5.6(15) . . . . ?
C24 O4 C21 C22 172.1(10) . . . . ?
C19 C20 C21 O4 177.6(8) . . . . ?
C19 C20 C21 C22 0.0(12) . . . . ?
O4 C21 C22 C23 -179.6(8) . . . . ?
C20 C21 C22 C23 -1.8(14) . . . . ?
C21 C22 C23 C18 3.3(15) . . . . ?
C19 C18 C23 C22 -2.7(12) . . . . ?
P2 C18 C23 C22 177.2(7) . . . . ?
C38 P4 C25 P3 174.1(3) . . . . ?
C44 P4 C25 P3 64.4(4) . . . . ?
Au2 P4 C25 P3 -59.8(3) . . . . ?
C26 P3 C25 P4 158.3(3) . . . . ?
C32 P3 C25 P4 -89.6(3) . . . . ?
Au1 P3 C25 P4 36.4(3) . . . . ?
C32 P3 C26 C31 86.3(5) . . . . ?
C25 P3 C26 C31 -161.6(4) . . . . ?
Au1 P3 C26 C31 -38.3(5) . . . . ?
C32 P3 C26 C27 -93.7(5) . . . . ?
C25 P3 C26 C27 18.3(6) . . . . ?
Au1 P3 C26 C27 141.7(4) . . . . ?
C31 C26 C27 C28 0.5(9) . . . . ?
P3 C26 C27 C28 -179.5(5) . . . . ?
C26 C27 C28 C29 -1.8(10) . . . . ?
C27 C28 C29 C30 1.6(11) . . . . ?
C28 C29 C30 C31 -0.2(11) . . . . ?
C27 C26 C31 C30 0.9(9) . . . . ?
P3 C26 C31 C30 -179.1(5) . . . . ?
C29 C30 C31 C26 -1.1(11) . . . . ?
C26 P3 C32 C33 53.4(6) . . . . ?
C25 P3 C32 C33 -60.3(6) . . . . ?
Au1 P3 C32 C33 175.0(5) . . . . ?
C26 P3 C32 C37 -127.6(5) . . . . ?
C25 P3 C32 C37 118.7(5) . . . . ?
Au1 P3 C32 C37 -6.0(6) . . . . ?
C37 C32 C33 C34 0.5(11) . . . . ?
P3 C32 C33 C34 179.5(6) . . . . ?
C32 C33 C34 C35 -0.1(13) . . . . ?
C33 C34 C35 C36 -0.7(14) . . . . ?
C34 C35 C36 C37 1.1(14) . . . . ?
C33 C32 C37 C36 0.0(11) . . . . ?
P3 C32 C37 C36 -179.1(6) . . . . ?
C35 C36 C37 C32 -0.8(12) . . . . ?
C44 P4 C38 C43 129.1(5) . . . . ?
C25 P4 C38 C43 17.5(5) . . . . ?
Au2 P4 C38 C43 -108.4(5) . . . . ?
C44 P4 C38 C39 -55.3(5) . . . . ?
C25 P4 C38 C39 -167.0(4) . . . . ?
Au2 P4 C38 C39 67.1(5) . . . . ?
C43 C38 C39 C40 -1.4(9) . . . . ?
P4 C38 C39 C40 -177.0(5) . . . . ?
C38 C39 C40 C41 0.2(10) . . . . ?
C39 C40 C41 C42 0.2(11) . . . . ?
C40 C41 C42 C43 0.5(11) . . . . ?
C39 C38 C43 C42 2.0(9) . . . . ?
P4 C38 C43 C42 177.4(5) . . . . ?
C41 C42 C43 C38 -1.6(10) . . . . ?
C38 P4 C44 C49 -51.3(5) . . . . ?
C25 P4 C44 C49 60.0(6) . . . . ?
Au2 P4 C44 C49 -174.9(4) . . . . ?
C38 P4 C44 C45 125.9(5) . . . . ?
C25 P4 C44 C45 -122.8(5) . . . . ?
Au2 P4 C44 C45 2.3(6) . . . . ?
C49 C44 C45 C46 -0.7(9) . . . . ?
P4 C44 C45 C46 -177.9(5) . . . . ?
C44 C45 C46 C47 0.5(11) . . . . ?
C45 C46 C47 C48 0.1(13) . . . . ?
C46 C47 C48 C49 -0.6(12) . . . . ?
C47 C48 C49 C44 0.4(11) . . . . ?
C45 C44 C49 C48 0.2(10) . . . . ?
P4 C44 C49 C48 177.4(5) . . . . ?
