#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007016.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2007016
loop_
_publ_author_name
'Cerrada, E.'
'Laguna, M.'
'Villacampa, M. D.'
_publ_section_title
;
 \m-(2-Thioxo-1,3-dithiole-4,5-dithiolato)-bis{[tris(<i>p</i>-methoxyphenyl)phosphine]gold(I)}
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              201
_journal_page_last               203
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Au2 (C3 S5) (C21 H21 O3 P)2]'
_chemical_formula_moiety         'C45 H42 Au2 O6 P2 S5'
_chemical_formula_sum            'C45 H42 Au2 O6 P2 S5'
_chemical_formula_weight         1294.96
_chemical_name_systematic
;
\m^2^(2-thioxo-1,3-dithiole-4,5-dithiolate)bis(tri-p-metoxyphenyl
phosphine)digold(I)
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.54(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.776(3)
_cell_length_b                   13.262(3)
_cell_length_c                   24.964(10)
_cell_measurement_reflns_used    47
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      8
_cell_volume                     4547(2)
_computing_cell_refinement       DIF4
_computing_data_collection       DIF4_(Stoe,_1987a)
_computing_data_reduction        REDU4_(Stoe,_1987b)
_computing_molecular_graphics    'XP (Siemens 1990b)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Stoe Siemens AED-2'
_diffrn_measurement_method       \w/\q
_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  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            8726
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.794
_exptl_absorpt_correction_T_max  0.275
_exptl_absorpt_correction_T_min  0.142
_exptl_absorpt_correction_type   'Psi scans (XEMP; Siemens 1990a)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.322
_refine_diff_density_min         -2.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.048
_refine_ls_goodness_of_fit_obs   1.045
_refine_ls_hydrogen_treatment    'rigid methyls, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         8021
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_restrained_S_obs      1.045
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_obs          0.0413
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w = 1/[\s^2^(Fo^2^)+(0.0417P)^2^+26.1665P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.0996
_refine_ls_wR_factor_obs         0.0868
_reflns_number_observed          6280
_reflns_number_total             8023
_reflns_observed_criterion       >2sigma(I)
_[local]_cod_data_source_file    jz1240.cif
_[local]_cod_data_source_block   lola5
_[local]_cod_cif_authors_sg_H-M  P2~1~/c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4547.(2)
_cod_database_code               2007016
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Au1 0.0182(2) 0.0323(2) 0.0332(2) -0.00060(14) 0.00357(13) 0.0006(2)
Au2 0.0194(2) 0.0274(2) 0.0211(2) -0.00015(13) 0.00235(11) 0.00383(15)
S1 0.0204(10) 0.0459(14) 0.0409(14) 0.0066(10) 0.0024(9) 0.0071(12)
S2 0.0225(10) 0.0451(14) 0.0295(12) -0.0005(10) -0.0014(9) 0.0034(11)
S3 0.0216(10) 0.0307(12) 0.0421(13) 0.0029(9) 0.0025(9) 0.0023(11)
S4 0.0202(10) 0.0367(12) 0.0226(11) 0.0036(9) 0.0039(8) 0.0081(10)
S5 0.0216(12) 0.086(2) 0.048(2) 0.0059(13) -0.0049(11) -0.001(2)
P1 0.0217(10) 0.0237(11) 0.0270(12) -0.0007(9) 0.0027(9) -0.0009(10)
P2 0.0197(10) 0.0241(11) 0.0205(11) 0.0002(8) 0.0006(8) 0.0021(9)
O1 0.046(4) 0.030(4) 0.042(4) 0.000(3) 0.010(3) 0.006(3)
O2 0.045(4) 0.058(5) 0.028(4) -0.009(3) 0.002(3) -0.008(3)
O3 0.039(4) 0.032(4) 0.067(5) 0.007(3) 0.002(3) -0.013(4)
O4 0.024(3) 0.077(5) 0.038(4) 0.005(3) -0.004(3) -0.022(4)
O5 0.061(5) 0.039(4) 0.049(4) 0.023(3) 0.023(4) -0.001(3)
O6 0.043(4) 0.025(3) 0.064(5) -0.006(3) -0.003(3) 0.018(3)
C1 0.023(4) 0.047(6) 0.037(5) 0.006(4) 0.007(4) 0.015(5)
C2 0.017(4) 0.031(5) 0.024(4) 0.000(3) -0.002(3) 0.006(4)
C3 0.023(4) 0.038(5) 0.016(4) -0.003(4) 0.002(3) 0.011(4)
C11 0.015(4) 0.031(5) 0.020(4) -0.001(3) -0.003(3) 0.001(4)
C12 0.020(4) 0.034(5) 0.033(5) 0.007(4) 0.005(4) -0.003(4)
C13 0.019(4) 0.016(4) 0.061(6) -0.003(3) 0.002(4) -0.004(4)
C14 0.031(5) 0.024(5) 0.027(5) -0.002(4) -0.001(4) -0.007(4)
C15 0.052(6) 0.046(6) 0.039(6) -0.010(5) 0.014(5) 0.004(5)
C16 0.027(4) 0.034(5) 0.033(5) 0.003(4) 0.005(4) -0.004(4)
C17 0.020(4) 0.025(5) 0.023(4) 0.005(3) 0.001(3) -0.006(4)
C21 0.027(4) 0.024(5) 0.035(5) 0.001(3) 0.001(4) 0.000(4)
C22 0.024(4) 0.039(6) 0.038(5) -0.005(4) 0.007(4) -0.001(4)
C23 0.020(4) 0.042(6) 0.038(5) -0.011(4) 0.000(4) -0.008(4)
C24 0.033(5) 0.035(5) 0.031(5) -0.004(4) 0.003(4) -0.007(4)
C25 0.067(7) 0.037(6) 0.039(6) -0.008(5) 0.007(5) -0.004(5)
C26 0.042(5) 0.037(5) 0.037(6) -0.006(4) 0.015(4) -0.005(5)
C27 0.028(5) 0.032(5) 0.041(6) -0.004(4) 0.003(4) -0.004(5)
C31 0.029(4) 0.023(4) 0.028(5) 0.003(4) 0.007(4) 0.005(4)
C32 0.033(5) 0.028(5) 0.038(5) 0.002(4) -0.012(4) -0.004(4)
C33 0.022(4) 0.041(6) 0.057(7) 0.008(4) -0.013(4) -0.005(5)
C34 0.027(4) 0.025(5) 0.043(6) 0.003(4) 0.005(4) 0.004(4)
C35 0.054(6) 0.031(5) 0.050(6) 0.000(5) 0.027(5) -0.008(5)
C36 0.035(5) 0.029(5) 0.035(5) -0.012(4) 0.007(4) -0.008(4)
C37 0.025(4) 0.036(5) 0.034(5) -0.009(4) 0.005(4) -0.010(4)
C41 0.018(4) 0.022(4) 0.034(5) -0.001(3) 0.006(3) 0.007(4)
C42 0.026(4) 0.049(6) 0.026(5) -0.004(4) 0.000(4) -0.004(5)
C43 0.030(5) 0.062(7) 0.026(5) 0.000(5) 0.007(4) -0.014(5)
C44 0.021(4) 0.030(5) 0.032(5) -0.003(3) -0.001(4) -0.006(4)
C45 0.031(5) 0.060(7) 0.042(6) -0.002(5) -0.002(4) 0.002(6)
C46 0.025(4) 0.033(5) 0.024(4) 0.000(4) 0.002(3) -0.005(4)
C47 0.029(4) 0.025(4) 0.022(4) 0.005(4) 0.008(3) -0.004(4)
C51 0.018(4) 0.029(4) 0.021(4) 0.003(3) -0.001(3) 0.004(4)
C52 0.028(4) 0.029(5) 0.026(5) 0.000(4) -0.003(4) 0.006(4)
C53 0.030(5) 0.034(5) 0.023(5) 0.001(4) 0.009(4) 0.003(4)
C54 0.035(5) 0.036(5) 0.025(5) 0.008(4) 0.004(4) -0.009(4)
C55 0.043(6) 0.045(6) 0.041(6) 0.008(5) 0.012(5) -0.006(5)
C56 0.049(6) 0.023(5) 0.042(6) 0.007(4) 0.014(5) 0.000(4)
C57 0.036(5) 0.032(5) 0.027(5) -0.003(4) 0.008(4) 0.005(4)
C61 0.022(4) 0.024(4) 0.015(4) 0.000(3) 0.007(3) -0.001(4)
C62 0.024(4) 0.035(5) 0.019(4) 0.005(4) -0.003(3) 0.001(4)
C63 0.025(4) 0.028(5) 0.026(5) -0.002(4) 0.000(4) -0.002(4)
C64 0.036(5) 0.023(4) 0.019(4) 0.001(4) 0.006(4) 0.000(4)
C65 0.069(8) 0.022(6) 0.110(11) -0.009(5) -0.030(8) 0.025(6)
C66 0.024(4) 0.027(5) 0.027(5) 0.004(4) -0.002(3) 0.001(4)
C67 0.024(4) 0.030(5) 0.028(5) 0.000(4) -0.005(3) 0.000(4)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Au1 0.93562(2) 0.16627(3) 0.240560(14) 0.02782(10) Uani d . 1 Au
Au2 1.00996(2) 0.39073(3) 0.216157(13) 0.02257(9) Uani d . 1 Au
S1 1.2876(2) 0.1532(2) 0.29925(10) 0.0357(6) Uani d . 1 S
S2 1.23358(15) 0.3349(2) 0.35049(9) 0.0325(5) Uani d . 1 S
S3 1.09532(15) 0.1079(2) 0.24426(10) 0.0315(5) Uani d . 1 S
S4 1.02753(14) 0.3378(2) 0.30543(8) 0.0264(5) Uani d . 1 S
S5 1.4389(2) 0.2600(3) 0.36995(11) 0.0520(8) Uani d . 1 S
P1 0.77123(15) 0.1681(2) 0.22652(9) 0.0241(5) Uani d . 1 P
P2 1.00072(14) 0.4299(2) 0.12757(8) 0.0215(4) Uani d . 1 P
O1 0.6220(5) -0.1615(5) 0.3602(3) 0.039(2) Uani d . 1 O
O2 0.6059(5) 0.0859(5) 0.0023(3) 0.044(2) Uani d . 1 O
O3 0.5726(5) 0.5330(5) 0.3017(3) 0.046(2) Uani d . 1 O
O4 0.5964(4) 0.4278(6) 0.0264(3) 0.046(2) Uani d . 1 O
O5 1.2718(5) 0.1443(5) 0.0313(3) 0.048(2) Uani d . 1 O
O6 1.1178(5) 0.8486(5) 0.0723(3) 0.045(2) Uani d . 1 O
C1 1.3269(6) 0.2495(7) 0.3419(4) 0.036(2) Uani d . 1 C
C2 1.1654(5) 0.1891(6) 0.2861(3) 0.024(2) Uani d . 1 C
C3 1.1406(6) 0.2768(7) 0.3095(3) 0.026(2) Uani d . 1 C
C11 0.7179(5) 0.0723(6) 0.2675(3) 0.022(2) Uani d . 1 C
C12 0.7538(6) -0.0257(7) 0.2649(4) 0.029(2) Uani d . 1 C
H12 0.8022(6) -0.0404(7) 0.2410(4) 0.035 Uiso calc R 1 H
C13 0.7209(6) -0.1006(6) 0.2959(4) 0.032(2) Uani d . 1 C
H13 0.7463(6) -0.1669(6) 0.2934(4) 0.039 Uiso calc R 1 H
C14 0.6508(6) -0.0810(6) 0.3311(3) 0.028(2) Uani d . 1 C
C15 0.5501(7) -0.1444(8) 0.3967(4) 0.045(3) Uani d . 1 C
H15A 0.534(3) -0.2082(11) 0.4136(18) 0.054 Uiso calc R 1 H
H15B 0.4916(17) -0.116(4) 0.3773(6) 0.054 Uiso calc R 1 H
H15C 0.5751(18) -0.097(4) 0.4244(14) 0.054 Uiso calc R 1 H
C16 0.6127(6) 0.0166(7) 0.3346(4) 0.031(2) Uani d . 1 C
H16 0.5646(6) 0.0310(7) 0.3588(4) 0.037 Uiso calc R 1 H
C17 0.6465(5) 0.0915(6) 0.3023(3) 0.023(2) Uani d . 1 C
H17 0.6202(5) 0.1575(6) 0.3039(3) 0.028 Uiso calc R 1 H
C21 0.7244(6) 0.1386(6) 0.1581(4) 0.029(2) Uani d . 1 C
C22 0.6334(6) 0.0927(7) 0.1462(4) 0.033(2) Uani d . 1 C
H22 0.5964(6) 0.0722(7) 0.1749(4) 0.040 Uiso calc R 1 H
C23 0.5969(6) 0.0767(7) 0.0949(4) 0.034(2) Uani d . 1 C
H23 0.5342(6) 0.0475(7) 0.0879(4) 0.040 Uiso calc R 1 H
C24 0.6513(6) 0.1030(7) 0.0527(4) 0.033(2) Uani d . 1 C
C25 0.6615(8) 0.1043(8) -0.0427(4) 0.048(3) Uani d . 1 C
H25A 0.6200(14) 0.095(5) -0.0760(4) 0.057 Uiso calc R 1 H
H25B 0.716(3) 0.057(3) -0.0418(14) 0.057 Uiso calc R 1 H
H25C 0.686(4) 0.1735(17) -0.0409(14) 0.057 Uiso calc R 1 H
C26 0.7435(7) 0.1434(7) 0.0627(4) 0.038(2) Uani d . 1 C
H26 0.7820(7) 0.1592(7) 0.0338(4) 0.045 Uiso calc R 1 H
C27 0.7789(6) 0.1604(7) 0.1154(4) 0.034(2) Uani d . 1 C
H27 0.8423(6) 0.1878(7) 0.1224(4) 0.040 Uiso calc R 1 H
C31 0.7125(6) 0.2840(6) 0.2458(3) 0.026(2) Uani d . 1 C
C32 0.6142(6) 0.3045(7) 0.2308(4) 0.034(2) Uani d . 1 C
H32 0.5782(6) 0.2609(7) 0.2064(4) 0.041 Uiso calc R 1 H
C33 0.5701(6) 0.3867(7) 0.2508(4) 0.041(2) Uani d . 1 C
H33 0.5030(6) 0.3988(7) 0.2411(4) 0.049 Uiso calc R 1 H
C34 0.6221(6) 0.4526(7) 0.2850(4) 0.032(2) Uani d . 1 C
C35 0.6251(7) 0.6056(7) 0.3357(4) 0.044(3) Uani d . 1 C
H35A 0.5822(15) 0.663(2) 0.342(2) 0.052 Uiso calc R 1 H
H35B 0.682(3) 0.630(3) 0.3180(11) 0.052 Uiso calc R 1 H
H35C 0.647(4) 0.5739(14) 0.3700(10) 0.052 Uiso calc R 1 H
C36 0.7191(6) 0.4342(7) 0.3003(4) 0.033(2) Uani d . 1 C
H36 0.7551(6) 0.4788(7) 0.3241(4) 0.039 Uiso calc R 1 H
C37 0.7630(6) 0.3497(7) 0.2802(4) 0.031(2) Uani d . 1 C
H37 0.8297(6) 0.3369(7) 0.2905(4) 0.038 Uiso calc R 1 H
C41 0.8793(5) 0.4159(6) 0.0958(3) 0.025(2) Uani d . 1 C
C42 0.8015(6) 0.4445(7) 0.1249(4) 0.034(2) Uani d . 1 C
H42 0.8126(6) 0.4609(7) 0.1619(4) 0.040 Uiso calc R 1 H
C43 0.7086(6) 0.4491(8) 0.1001(4) 0.039(2) Uani d . 1 C
H43 0.6562(6) 0.4709(8) 0.1198(4) 0.047 Uiso calc R 1 H
C44 0.6914(6) 0.4220(6) 0.0467(4) 0.028(2) Uani d . 1 C
C45 0.5692(7) 0.3794(8) -0.0235(4) 0.045(3) Uani d . 1 C
H45A 0.5003(13) 0.393(4) -0.0339(13) 0.054 Uiso calc R 1 H
H45B 0.580(4) 0.3066(10) -0.0197(8) 0.054 Uiso calc R 1 H
H45C 0.609(3) 0.406(3) -0.0512(7) 0.054 Uiso calc R 1 H
C46 0.7667(6) 0.3888(7) 0.0179(3) 0.028(2) Uani d . 1 C
H46 0.7545(6) 0.3668(7) -0.0182(3) 0.033 Uiso calc R 1 H
C47 0.8604(6) 0.3879(6) 0.0425(3) 0.025(2) Uani d . 1 C
H47 0.9128(6) 0.3677(6) 0.0224(3) 0.030 Uiso calc R 1 H
C51 1.0810(5) 0.3465(6) 0.0934(3) 0.023(2) Uani d . 1 C
C52 1.1385(6) 0.3774(7) 0.0530(3) 0.028(2) Uani d . 1 C
H52 1.1331(6) 0.4447(7) 0.0402(3) 0.034 Uiso calc R 1 H
C53 1.2030(6) 0.3125(7) 0.0312(3) 0.029(2) Uani d . 1 C
H53 1.2427(6) 0.3354(7) 0.0042(3) 0.034 Uiso calc R 1 H
C54 1.2091(6) 0.2143(7) 0.0491(4) 0.032(2) Uani d . 1 C
C55 1.3366(7) 0.1743(8) -0.0075(4) 0.043(2) Uani d . 1 C
H55A 1.381(3) 0.1188(18) -0.0136(18) 0.051 Uiso calc R 1 H
H55B 1.374(3) 0.233(3) 0.0057(11) 0.051 Uiso calc R 1 H
H55C 1.2991(8) 0.191(4) -0.0413(8) 0.051 Uiso calc R 1 H
C56 1.1499(7) 0.1822(7) 0.0885(4) 0.037(2) Uani d . 1 C
H56 1.1525(7) 0.1137(7) 0.0997(4) 0.045 Uiso calc R 1 H
C57 1.0887(6) 0.2467(7) 0.1112(4) 0.032(2) Uani d . 1 C
H57 1.0511(6) 0.2240(7) 0.1391(4) 0.038 Uiso calc R 1 H
C61 1.0327(5) 0.5574(6) 0.1089(3) 0.020(2) Uani d . 1 C
C62 1.1278(6) 0.5921(7) 0.1216(3) 0.026(2) Uani d . 1 C
H62 1.1749(6) 0.5487(7) 0.1393(3) 0.031 Uiso calc R 1 H
C63 1.1535(6) 0.6894(6) 0.1084(3) 0.027(2) Uani d . 1 C
H63 1.2184(6) 0.7121(6) 0.1164(3) 0.032 Uiso calc R 1 H
C64 1.0845(6) 0.7534(6) 0.0836(3) 0.026(2) Uani d . 1 C
C65 1.0485(9) 0.9157(8) 0.0456(6) 0.069(4) Uani d . 1 C
H65A 1.017(4) 0.882(2) 0.0138(17) 0.083 Uiso calc R 1 H
H65B 1.0818(12) 0.977(3) 0.035(3) 0.083 Uiso calc R 1 H
H65C 0.999(3) 0.934(5) 0.0701(11) 0.083 Uiso calc R 1 H
C66 0.9898(6) 0.7215(6) 0.0718(3) 0.026(2) Uani d . 1 C
H66 0.9425(6) 0.7658(6) 0.0549(3) 0.032 Uiso calc R 1 H
C67 0.9647(6) 0.6233(7) 0.0850(3) 0.028(2) Uani d . 1 C
H67 0.8995(6) 0.6012(7) 0.0775(3) 0.033 Uiso calc R 1 H
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'
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'
H H 0.0000 0.0000 '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_publ_flag
P1 Au1 S3 160.14(8) y
P1 Au1 Au2 106.86(6) ?
S3 Au1 Au2 90.06(6) ?
P2 Au2 S4 174.89(8) y
P2 Au2 Au1 113.73(6) ?
S4 Au2 Au1 63.35(6) ?
C1 S1 C2 99.4(4) ?
C1 S2 C3 98.9(5) ?
C2 S3 Au1 107.2(3) y
C3 S4 Au2 102.6(3) y
C31 P1 C21 107.3(4) ?
C31 P1 C11 103.5(4) ?
C21 P1 C11 104.4(4) ?
C31 P1 Au1 115.3(3) ?
C21 P1 Au1 114.8(3) ?
C11 P1 Au1 110.4(3) ?
C41 P2 C61 102.6(4) ?
C41 P2 C51 107.9(4) ?
C61 P2 C51 106.0(4) ?
C41 P2 Au2 112.6(3) ?
C61 P2 Au2 117.9(3) ?
C51 P2 Au2 109.1(3) ?
C14 O1 C15 117.6(7) ?
C24 O2 C25 117.2(7) ?
C34 O3 C35 117.9(7) ?
C44 O4 C45 118.4(7) ?
C54 O5 C55 118.5(8) ?
C64 O6 C65 116.4(7) ?
S5 C1 S1 124.2(6) ?
S5 C1 S2 124.7(6) ?
S1 C1 S2 111.1(5) ?
C3 C2 S3 130.0(6) ?
C3 C2 S1 115.0(6) ?
S3 C2 S1 115.0(5) ?
C2 C3 S4 128.7(6) ?
C2 C3 S2 115.4(6) ?
S4 C3 S2 115.9(5) ?
C17 C11 C12 118.2(8) ?
C17 C11 P1 124.2(6) ?
C12 C11 P1 117.6(6) ?
C13 C12 C11 121.3(8) ?
C12 C13 C14 120.5(8) ?
O1 C14 C13 116.0(7) ?
O1 C14 C16 124.2(8) ?
C13 C14 C16 119.8(8) ?
C17 C16 C14 118.8(8) ?
C16 C17 C11 121.5(8) ?
C27 C21 C22 117.3(8) ?
C27 C21 P1 120.3(7) ?
C22 C21 P1 122.4(7) ?
C23 C22 C21 121.7(8) ?
C22 C23 C24 119.9(8) ?
O2 C24 C26 124.8(8) ?
O2 C24 C23 114.9(8) ?
C26 C24 C23 120.4(9) ?
C24 C26 C27 118.8(8) ?
C21 C27 C26 121.8(8) ?
C37 C31 C32 118.3(8) ?
C37 C31 P1 119.2(6) ?
C32 C31 P1 122.2(7) ?
C33 C32 C31 120.4(8) ?
C32 C33 C34 120.5(8) ?
O3 C34 C36 123.7(8) ?
O3 C34 C33 116.2(8) ?
C36 C34 C33 120.1(8) ?
C34 C36 C37 118.9(8) ?
C31 C37 C36 121.7(8) ?
C47 C41 C42 118.7(7) ?
C47 C41 P2 123.2(6) ?
C42 C41 P2 117.9(7) ?
C43 C42 C41 120.2(8) ?
C42 C43 C44 120.2(8) ?
O4 C44 C46 124.3(8) ?
O4 C44 C43 115.4(7) ?
C46 C44 C43 120.4(8) ?
C44 C46 C47 119.1(8) ?
C46 C47 C41 121.4(7) ?
C52 C51 C57 118.3(8) ?
C52 C51 P2 124.1(7) ?
C57 C51 P2 117.4(6) ?
C53 C52 C51 121.6(8) ?
C54 C53 C52 119.1(8) ?
O5 C54 C53 124.2(8) ?
O5 C54 C56 116.2(8) ?
C53 C54 C56 119.6(8) ?
C57 C56 C54 121.3(9) ?
C56 C57 C51 120.0(8) ?
C67 C61 C62 118.6(8) ?
C67 C61 P2 122.0(6) ?
C62 C61 P2 119.3(6) ?
C63 C62 C61 120.3(8) ?
C64 C63 C62 119.9(8) ?
O6 C64 C66 124.0(8) ?
O6 C64 C63 115.2(8) ?
C66 C64 C63 120.8(8) ?
C64 C66 C67 118.8(8) ?
C61 C67 C66 121.5(8) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 P1 2.264(2) y
Au1 S3 2.327(2) y
Au1 Au2 3.2217(8) y
Au2 P2 2.265(2) y
Au2 S4 2.331(2) y
S1 C1 1.722(11) y
S1 C2 1.756(8) y
S2 C1 1.739(9) y
S2 C3 1.754(8) y
S3 C2 1.739(9) y
S4 C3 1.750(8) y
S5 C1 1.649(9) y
P1 C31 1.819(8) ?
P1 C21 1.820(9) ?
P1 C11 1.821(8) ?
P2 C41 1.803(8) ?
P2 C61 1.816(8) ?
P2 C51 1.822(8) ?
O1 C14 1.367(10) ?
O1 C15 1.416(11) ?
O2 C24 1.380(11) ?
O2 C25 1.428(11) ?
O3 C34 1.350(10) ?
O3 C35 1.439(11) ?
O4 C44 1.367(10) ?
O4 C45 1.424(11) ?
O5 C54 1.365(10) ?
O5 C55 1.425(11) ?
O6 C64 1.380(10) ?
O6 C65 1.430(12) ?
C2 C3 1.357(12) ?
C11 C17 1.386(11) ?
C11 C12 1.394(12) ?
C12 C13 1.360(12) ?
C13 C14 1.380(12) ?
C14 C16 1.402(12) ?
C16 C17 1.384(12) ?
C21 C27 1.382(12) ?
C21 C22 1.404(12) ?
C22 C23 1.356(13) ?
C23 C24 1.384(12) ?
C24 C26 1.384(12) ?
C26 C27 1.387(13) ?
C31 C37 1.374(12) ?
C31 C32 1.403(11) ?
C32 C33 1.362(13) ?
C33 C34 1.382(13) ?
C34 C36 1.382(12) ?
C36 C37 1.386(12) ?
C41 C47 1.387(12) ?
C41 C42 1.394(11) ?
C42 C43 1.378(12) ?
C43 C44 1.385(12) ?
C44 C46 1.380(11) ?
C46 C47 1.384(11) ?
C51 C52 1.392(11) ?
C51 C57 1.398(12) ?
C52 C53 1.380(12) ?
C53 C54 1.378(12) ?
C54 C56 1.394(12) ?
C56 C57 1.356(12) ?
C61 C67 1.381(11) ?
C61 C62 1.402(11) ?
C62 C63 1.383(12) ?
C63 C64 1.383(12) ?
C64 C66 1.382(11) ?
C66 C67 1.394(12) ?