#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:49:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179308 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/05/4320552.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_4320552
loop_
_publ_author_name
'James D. E. T. Wilton-Ely'
'Annette Schier'
'Norbert W. Mitzel'
'Hubert Schmidbaur'
_publ_section_title
;
 Diversity in the Structural Chemistry of (Phosphine)gold(I)
 1,3,4-Thiadiazole-2,5-dithiolates (Bismuthiolates I)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6266
_journal_page_last               6271
_journal_paper_doi               10.1021/ic001345l
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C40 H34 Au2 Cl4 N2 P2 S3'
_chemical_formula_weight         1236.55
_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                103.8740(10)
_cell_angle_beta                 96.7760(10)
_cell_angle_gamma                106.8730(10)
_cell_formula_units_Z            2
_cell_length_a                   9.2693(2)
_cell_length_b                   13.4776(3)
_cell_length_c                   18.4608(4)
_cell_measurement_reflns_used    73330
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.23
_cell_measurement_theta_min      3.43
_cell_volume                     2098.47(8)
_computing_cell_refinement       SCALEPACK
_computing_data_collection       'Nonius-DIP 2020 Software'
_computing_data_reduction        'SCALEPACK, DIPSHEL'
_computing_molecular_graphics    'SHELXTL 5.01'
_computing_publication_material  'SHELXTL 5.01'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean '8 - 0.78'
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Nonius DIP 2020'
_diffrn_measurement_method       'Phi scans 2.0 deg, 180 frames'
_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  0.045
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            73330
_diffrn_reflns_theta_full        29.23
_diffrn_reflns_theta_max         29.23
_diffrn_reflns_theta_min         3.43
_diffrn_standards_decay_%        None
_exptl_absorpt_coefficient_mu    7.496
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Block
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Yellowish
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.254
_refine_diff_density_min         -3.079
_refine_diff_density_rms         0.215
_refine_ls_extinction_coef       0.0020(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         10383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0797P)²+4.0811P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1216
_reflns_number_gt                9432
_reflns_number_total             10383
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001345l.cif
_cod_data_source_block           jam1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'None' changed to
'none' 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_original_cell_volume        2098.46(8)
_cod_database_code               4320552
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
Au1 Au 0.573212(17) 0.925514(12) 0.128682(9) 0.02190(8) Uani 1 1 d . . .
Au2 Au 1.440802(18) 1.067731(13) 0.370992(9) 0.02317(8) Uani 1 1 d . . .
S1 S 1.09221(13) 1.06317(9) 0.25565(8) 0.0301(3) Uani 1 1 d . . .
S2 S 0.75995(13) 1.06137(9) 0.22433(7) 0.0281(2) Uani 1 1 d . . .
S3 S 1.29679(14) 0.92169(10) 0.26891(7) 0.0296(2) Uani 1 1 d . . .
N1 N 0.8642(5) 0.8941(3) 0.2285(3) 0.0329(9) Uani 1 1 d . . .
N2 N 0.9902(5) 0.8616(3) 0.2409(3) 0.0365(10) Uani 1 1 d . . .
C1 C 0.8937(5) 0.9934(4) 0.2343(2) 0.0242(8) Uani 1 1 d . . .
C2 C 1.1194(5) 0.9412(4) 0.2565(3) 0.0257(9) Uani 1 1 d . . .
P1 P 0.40293(13) 0.79436(9) 0.03049(7) 0.0198(2) Uani 1 1 d . . .
P2 P 1.59424(13) 1.20562(10) 0.47101(7) 0.0213(2) Uani 1 1 d . . .
C11 C 0.4628(5) 0.7903(4) -0.0603(3) 0.0224(8) Uani 1 1 d . . .
C12 C 0.3959(7) 0.6995(4) -0.1249(3) 0.0316(11) Uani 1 1 d . . .
H12A H 0.325(9) 0.636(6) -0.119(5) 0.05(2) Uiso 1 1 d . . .
C13 C 0.4344(8) 0.7048(5) -0.1941(3) 0.0414(13) Uani 1 1 d . . .
H13A H 0.377(10) 0.634(7) -0.233(5) 0.07(3) Uiso 1 1 d . . .
C14 C 0.5359(7) 0.7972(5) -0.2013(3) 0.0376(12) Uani 1 1 d . . .
H14A H 0.567(7) 0.807(5) -0.250(4) 0.039(17) Uiso 1 1 d . . .
C15 C 0.6031(6) 0.8871(4) -0.1384(3) 0.0311(10) Uani 1 1 d . . .
H15A H 0.655(7) 0.954(5) -0.145(3) 0.029(14) Uiso 1 1 d . . .
C16 C 0.5662(5) 0.8837(4) -0.0676(3) 0.0245(9) Uani 1 1 d . . .
H16A H 0.619(7) 0.943(5) -0.023(4) 0.024(14) Uiso 1 1 d . . .
C21 C 0.3694(5) 0.6603(3) 0.0421(3) 0.0222(8) Uani 1 1 d . . .
C22 C 0.4848(6) 0.6434(4) 0.0884(3) 0.0282(10) Uani 1 1 d . . .
H22A H 0.568(7) 0.696(5) 0.117(4) 0.025(15) Uiso 1 1 d . . .
C23 C 0.4619(8) 0.5403(5) 0.0971(4) 0.0389(13) Uani 1 1 d . . .
H23A H 0.539(7) 0.526(5) 0.119(4) 0.018(14) Uiso 1 1 d . . .
C24 C 0.3289(8) 0.4563(5) 0.0598(4) 0.0408(13) Uani 1 1 d . . .
H24A H 0.313(9) 0.386(6) 0.070(5) 0.05(2) Uiso 1 1 d . . .
C25 C 0.2146(7) 0.4737(4) 0.0145(4) 0.0370(12) Uani 1 1 d . . .
H25A H 0.132(9) 0.423(6) -0.012(4) 0.06(2) Uiso 1 1 d . . .
C26 C 0.2324(6) 0.5753(4) 0.0055(3) 0.0306(10) Uani 1 1 d . . .
H26A H 0.144(7) 0.588(4) -0.025(3) 0.020(13) Uiso 1 1 d . . .
C31 C 0.2145(5) 0.8112(3) 0.0148(3) 0.0218(8) Uani 1 1 d . . .
C32 C 0.1673(6) 0.8454(4) -0.0463(3) 0.0287(10) Uani 1 1 d . . .
H32A H 0.225(9) 0.855(6) -0.086(4) 0.05(2) Uiso 1 1 d . . .
C33 C 0.0288(6) 0.8650(5) -0.0537(4) 0.0355(12) Uani 1 1 d . . .
H33A H -0.008(9) 0.882(6) -0.090(4) 0.05(2) Uiso 1 1 d . . .
C34 C -0.0667(6) 0.8476(5) -0.0022(4) 0.0374(13) Uani 1 1 d . . .
H34A H -0.150(9) 0.855(6) -0.005(4) 0.04(2) Uiso 1 1 d . . .
C35 C -0.0209(7) 0.8130(5) 0.0586(3) 0.0344(11) Uani 1 1 d . . .
H35A H -0.097(8) 0.792(5) 0.088(4) 0.037(18) Uiso 1 1 d . . .
C36 C 0.1199(6) 0.7959(4) 0.0679(3) 0.0270(9) Uani 1 1 d . . .
H36A H 0.145(10) 0.767(7) 0.100(5) 0.05(2) Uiso 1 1 d . . .
C41 C 1.7844(5) 1.1929(4) 0.4896(3) 0.0222(9) Uani 1 1 d . . .
C42 C 1.8394(6) 1.1723(4) 0.5556(3) 0.0300(10) Uani 1 1 d . . .
H42A H 1.779(8) 1.163(5) 0.594(4) 0.036(17) Uiso 1 1 d . . .
C43 C 1.9830(7) 1.1580(5) 0.5646(4) 0.0396(13) Uani 1 1 d . . .
H43A H 2.016(9) 1.139(6) 0.606(4) 0.05(2) Uiso 1 1 d . . .
C44 C 2.0705(7) 1.1646(6) 0.5087(4) 0.0444(15) Uani 1 1 d . . .
H44A H 2.162(10) 1.160(6) 0.514(5) 0.05(2) Uiso 1 1 d . . .
C45 C 2.0146(7) 1.1848(5) 0.4434(4) 0.0406(13) Uani 1 1 d . . .
H45A H 2.081(10) 1.194(7) 0.412(5) 0.06(2) Uiso 1 1 d . . .
C46 C 1.8716(6) 1.1981(5) 0.4332(3) 0.0321(11) Uani 1 1 d . . .
H46A H 1.842(11) 1.215(7) 0.396(6) 0.07(3) Uiso 1 1 d . . .
C51 C 1.5268(5) 1.2128(4) 0.5600(3) 0.0227(8) Uani 1 1 d . . .
C52 C 1.5853(6) 1.3077(4) 0.6217(3) 0.0303(10) Uani 1 1 d . . .
H52A H 1.665(10) 1.376(7) 0.618(5) 0.06(2) Uiso 1 1 d . . .
C53 C 1.5325(7) 1.3094(5) 0.6893(3) 0.0367(11) Uani 1 1 d . . .
H53A H 1.583(10) 1.380(7) 0.727(5) 0.07(3) Uiso 1 1 d . . .
C54 C 1.4290(6) 1.2194(5) 0.6975(3) 0.0353(11) Uani 1 1 d . . .
H54A H 1.395(7) 1.219(4) 0.749(3) 0.032(15) Uiso 1 1 d . . .
C55 C 1.3737(6) 1.1248(4) 0.6373(3) 0.0327(11) Uani 1 1 d . . .
H55A H 1.297(8) 1.065(6) 0.641(4) 0.05(2) Uiso 1 1 d . . .
C56 C 1.4226(5) 1.1217(4) 0.5688(3) 0.0262(9) Uani 1 1 d . . .
H56A H 1.381(7) 1.059(5) 0.528(3) 0.019(13) Uiso 1 1 d . . .
C61 C 1.6262(5) 1.3377(4) 0.4561(3) 0.0227(8) Uani 1 1 d . . .
C62 C 1.7642(6) 1.4225(4) 0.4871(4) 0.0337(11) Uani 1 1 d . . .
H62A H 1.848(8) 1.412(5) 0.517(4) 0.033(16) Uiso 1 1 d . . .
C63 C 1.7826(7) 1.5213(5) 0.4743(4) 0.0393(13) Uani 1 1 d . . .
H63A H 1.865(10) 1.571(7) 0.489(5) 0.07(3) Uiso 1 1 d . . .
C64 C 1.6643(8) 1.5372(5) 0.4301(4) 0.0408(13) Uani 1 1 d . . .
H64A H 1.683(9) 1.608(6) 0.420(4) 0.05(2) Uiso 1 1 d . . .
C65 C 1.5273(8) 1.4537(5) 0.3988(4) 0.0385(13) Uani 1 1 d . . .
H65A H 1.447(9) 1.470(6) 0.377(4) 0.04(2) Uiso 1 1 d . . .
C66 C 1.5072(6) 1.3532(4) 0.4116(3) 0.0296(10) Uani 1 1 d . . .
H66A H 1.419(7) 1.300(5) 0.387(3) 0.023(14) Uiso 1 1 d . . .
C71 C 1.9884(10) 1.6607(6) 0.7639(5) 0.0566(19) Uani 1 1 d . . .
H71A H 2.054(11) 1.741(7) 0.782(5) 0.08(3) Uiso 1 1 d . . .
H71B H 2.026(7) 1.619(5) 0.797(4) 0.033(16) Uiso 1 1 d . . .
Cl1 Cl 2.0108(5) 1.59878(18) 0.67305(14) 0.1136(12) Uani 1 1 d . . .
Cl2 Cl 1.7975(3) 1.6506(2) 0.77086(17) 0.0910(8) Uani 1 1 d . . .
C72 C 0.0139(7) 0.6366(5) 0.2571(4) 0.0395(13) Uani 1 1 d . . .
H72A H 0.063(6) 0.621(4) 0.302(3) 0.021(14) Uiso 1 1 d . . .
H72B H 0.036(10) 0.710(7) 0.261(5) 0.06(3) Uiso 1 1 d . . .
Cl3 Cl -0.1850(2) 0.58750(19) 0.25090(15) 0.0821(6) Uani 1 1 d . . .
Cl4 Cl 0.0732(2) 0.57900(14) 0.17433(11) 0.0569(4) Uani 1 1 d . . .
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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 '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
P1 Au1 S2 176.18(4) . . ?
P2 Au2 S3 176.18(4) . . ?
C2 S1 C1 87.5(2) . . ?
C1 S2 Au1 98.54(15) . . ?
C2 S3 Au2 102.70(16) . . ?
C1 N1 N2 115.5(4) . . ?
C2 N2 N1 112.5(4) . . ?
N1 C1 S1 112.0(4) . . ?
N1 C1 S2 126.9(4) . . ?
S1 C1 S2 121.0(3) . . ?
N2 C2 S1 112.5(4) . . ?
N2 C2 S3 122.2(4) . . ?
S1 C2 S3 125.1(3) . . ?
C21 P1 C11 106.7(2) . . ?
C21 P1 C31 106.3(2) . . ?
C11 P1 C31 103.9(2) . . ?
C21 P1 Au1 112.90(16) . . ?
C11 P1 Au1 112.83(15) . . ?
C31 P1 Au1 113.48(15) . . ?
C61 P2 C51 106.3(2) . . ?
C61 P2 C41 105.6(2) . . ?
C51 P2 C41 105.6(2) . . ?
C61 P2 Au2 113.70(17) . . ?
C51 P2 Au2 114.63(16) . . ?
C41 P2 Au2 110.28(15) . . ?
C16 C11 C12 119.4(5) . . ?
C16 C11 P1 118.4(4) . . ?
C12 C11 P1 121.9(4) . . ?
C13 C12 C11 119.4(5) . . ?
C13 C12 H12A 122(5) . . ?
C11 C12 H12A 119(5) . . ?
C14 C13 C12 121.1(5) . . ?
C14 C13 H13A 130(5) . . ?
C12 C13 H13A 109(5) . . ?
C13 C14 C15 120.2(5) . . ?
C13 C14 H14A 125(4) . . ?
C15 C14 H14A 114(3) . . ?
C14 C15 C16 119.8(5) . . ?
C14 C15 H15A 120(4) . . ?
C16 C15 H15A 119(4) . . ?
C11 C16 C15 120.1(5) . . ?
C11 C16 H16A 120(4) . . ?
C15 C16 H16A 120(4) . . ?
C22 C21 C26 120.5(4) . . ?
C22 C21 P1 118.1(3) . . ?
C26 C21 P1 121.4(4) . . ?
C23 C22 C21 118.9(5) . . ?
C23 C22 H22A 117(4) . . ?
C21 C22 H22A 123(4) . . ?
C24 C23 C22 120.7(6) . . ?
C24 C23 H23A 119(4) . . ?
C22 C23 H23A 119(4) . . ?
C23 C24 C25 120.2(5) . . ?
C23 C24 H24A 119(5) . . ?
C25 C24 H24A 121(5) . . ?
C26 C25 C24 120.7(6) . . ?
C26 C25 H25A 116(5) . . ?
C24 C25 H25A 123(5) . . ?
C25 C26 C21 119.1(5) . . ?
C25 C26 H26A 120(3) . . ?
C21 C26 H26A 121(3) . . ?
C32 C31 C36 119.4(4) . . ?
C32 C31 P1 121.0(4) . . ?
C36 C31 P1 119.5(4) . . ?
C33 C32 C31 119.7(5) . . ?
C33 C32 H32A 116(5) . . ?
C31 C32 H32A 124(5) . . ?
C32 C33 C34 120.9(5) . . ?
C32 C33 H33A 124(5) . . ?
C34 C33 H33A 114(5) . . ?
C35 C34 C33 119.6(5) . . ?
C35 C34 H34A 116(5) . . ?
C33 C34 H34A 125(5) . . ?
C34 C35 C36 120.0(5) . . ?
C34 C35 H35A 116(4) . . ?
C36 C35 H35A 123(4) . . ?
C35 C36 C31 120.3(5) . . ?
C35 C36 H36A 122(6) . . ?
C31 C36 H36A 117(6) . . ?
C42 C41 C46 120.0(4) . . ?
C42 C41 P2 121.8(4) . . ?
C46 C41 P2 118.1(4) . . ?
C41 C42 C43 118.9(5) . . ?
C41 C42 H42A 122(4) . . ?
C43 C42 H42A 119(4) . . ?
C44 C43 C42 121.0(5) . . ?
C44 C43 H43A 120(5) . . ?
C42 C43 H43A 119(5) . . ?
C45 C44 C43 119.5(5) . . ?
C45 C44 H44A 118(6) . . ?
C43 C44 H44A 123(6) . . ?
C44 C45 C46 120.2(6) . . ?
C44 C45 H45A 115(6) . . ?
C46 C45 H45A 125(6) . . ?
C45 C46 C41 120.3(6) . . ?
C45 C46 H46A 120(7) . . ?
C41 C46 H46A 119(7) . . ?
C56 C51 C52 119.3(5) . . ?
C56 C51 P2 119.5(4) . . ?
C52 C51 P2 121.1(4) . . ?
C53 C52 C51 119.4(5) . . ?
C53 C52 H52A 119(5) . . ?
C51 C52 H52A 122(5) . . ?
C54 C53 C52 121.1(5) . . ?
C54 C53 H53A 129(5) . . ?
C52 C53 H53A 110(5) . . ?
C53 C54 C55 119.7(5) . . ?
C53 C54 H54A 121(3) . . ?
C55 C54 H54A 119(3) . . ?
C56 C55 C54 120.3(5) . . ?
C56 C55 H55A 120(4) . . ?
C54 C55 H55A 120(4) . . ?
C51 C56 C55 120.2(5) . . ?
C51 C56 H56A 120(4) . . ?
C55 C56 H56A 120(4) . . ?
C62 C61 C66 119.7(4) . . ?
C62 C61 P2 122.4(4) . . ?
C66 C61 P2 117.9(4) . . ?
C63 C62 C61 120.2(5) . . ?
C63 C62 H62A 120(4) . . ?
C61 C62 H62A 120(4) . . ?
C62 C63 C64 120.4(6) . . ?
C62 C63 H63A 123(6) . . ?
C64 C63 H63A 117(6) . . ?
C65 C64 C63 120.0(5) . . ?
C65 C64 H64A 122(5) . . ?
C63 C64 H64A 118(5) . . ?
C64 C65 C66 120.1(6) . . ?
C64 C65 H65A 117(5) . . ?
C66 C65 H65A 122(5) . . ?
C61 C66 C65 119.6(5) . . ?
C61 C66 H66A 124(4) . . ?
C65 C66 H66A 117(4) . . ?
Cl1 C71 Cl2 114.4(5) . . ?
Cl1 C71 H71A 111(5) . . ?
Cl2 C71 H71A 108(5) . . ?
Cl1 C71 H71B 104(4) . . ?
Cl2 C71 H71B 109(4) . . ?
H71A C71 H71B 111(6) . . ?
Cl3 C72 Cl4 113.3(3) . . ?
Cl3 C72 H72A 107(3) . . ?
Cl4 C72 H72A 110(3) . . ?
Cl3 C72 H72B 105(5) . . ?
Cl4 C72 H72B 106(5) . . ?
H72A C72 H72B 115(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 P1 2.2517(12) . ?
Au1 S2 2.3141(11) . ?
Au2 P2 2.2553(13) . ?
Au2 S3 2.3043(12) . ?
S1 C2 1.737(5) . ?
S1 C1 1.753(5) . ?
S2 C1 1.760(5) . ?
S3 C2 1.737(5) . ?
N1 C1 1.260(6) . ?
N1 N2 1.375(6) . ?
N2 C2 1.301(6) . ?
P1 C21 1.812(5) . ?
P1 C11 1.820(5) . ?
P1 C31 1.825(5) . ?
P2 C61 1.811(5) . ?
P2 C51 1.816(5) . ?
P2 C41 1.821(4) . ?
C11 C16 1.390(6) . ?
C11 C12 1.411(7) . ?
C12 C13 1.379(8) . ?
C12 H12A 0.95(8) . ?
C13 C14 1.372(8) . ?
C13 H13A 1.00(8) . ?
C14 C15 1.386(8) . ?
C14 H14A 1.00(6) . ?
C15 C16 1.398(7) . ?
C15 H15A 0.94(6) . ?
C16 H16A 0.96(6) . ?
C21 C22 1.395(7) . ?
C21 C26 1.401(7) . ?
C22 C23 1.394(7) . ?
C22 H22A 0.89(6) . ?
C23 C24 1.376(10) . ?
C23 H23A 0.88(6) . ?
C24 C25 1.381(9) . ?
C24 H24A 0.99(8) . ?
C25 C26 1.384(7) . ?
C25 H25A 0.86(8) . ?
C26 H26A 1.02(6) . ?
C31 C32 1.387(7) . ?
C31 C36 1.402(7) . ?
C32 C33 1.383(7) . ?
C32 H32A 0.97(8) . ?
C33 C34 1.388(9) . ?
C33 H33A 0.82(8) . ?
C34 C35 1.383(9) . ?
C34 H34A 0.80(8) . ?
C35 C36 1.388(7) . ?
C35 H35A 0.96(7) . ?
C36 H36A 0.83(9) . ?
C41 C42 1.385(7) . ?
C41 C46 1.395(7) . ?
C42 C43 1.396(7) . ?
C42 H42A 0.97(7) . ?
C43 C44 1.389(9) . ?
C43 H43A 0.91(8) . ?
C44 C45 1.375(10) . ?
C44 H44A 0.86(9) . ?
C45 C46 1.385(8) . ?
C45 H45A 0.90(9) . ?
C46 H46A 0.82(10) . ?
C51 C56 1.383(6) . ?
C51 C52 1.407(7) . ?
C52 C53 1.391(8) . ?
C52 H52A 1.02(9) . ?
C53 C54 1.364(8) . ?
C53 H53A 0.98(9) . ?
C54 C55 1.390(8) . ?
C54 H54A 1.04(6) . ?
C55 C56 1.388(7) . ?
C55 H55A 0.94(7) . ?
C56 H56A 0.93(6) . ?
C61 C62 1.391(7) . ?
C61 C66 1.392(7) . ?
C62 C63 1.373(8) . ?
C62 H62A 0.97(7) . ?
C63 C64 1.387(9) . ?
C63 H63A 0.82(9) . ?
C64 C65 1.377(9) . ?
C64 H64A 0.99(7) . ?
C65 C66 1.394(7) . ?
C65 H65A 0.91(8) . ?
C66 H66A 0.90(6) . ?
C71 Cl1 1.750(9) . ?
C71 Cl2 1.757(9) . ?
C71 H71A 1.02(9) . ?
C71 H71B 1.02(7) . ?
C72 Cl3 1.748(7) . ?
C72 Cl4 1.765(7) . ?
C72 H72A 1.00(6) . ?
C72 H72B 0.93(9) . ?
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
P1 Au1 S2 C1 -64.3(6) . . . . ?
P2 Au2 S3 C2 172.2(6) . . . . ?
C1 N1 N2 C2 0.0(7) . . . . ?
N2 N1 C1 S1 0.8(6) . . . . ?
N2 N1 C1 S2 -178.3(4) . . . . ?
C2 S1 C1 N1 -1.0(4) . . . . ?
C2 S1 C1 S2 178.2(3) . . . . ?
Au1 S2 C1 N1 -36.2(5) . . . . ?
Au1 S2 C1 S1 144.8(2) . . . . ?
N1 N2 C2 S1 -0.8(6) . . . . ?
N1 N2 C2 S3 -176.0(4) . . . . ?
C1 S1 C2 N2 1.0(4) . . . . ?
C1 S1 C2 S3 176.0(3) . . . . ?
Au2 S3 C2 N2 -139.1(4) . . . . ?
Au2 S3 C2 S1 46.4(3) . . . . ?
S2 Au1 P1 C21 107.0(6) . . . . ?
S2 Au1 P1 C11 -14.1(7) . . . . ?
S2 Au1 P1 C31 -132.0(6) . . . . ?
S3 Au2 P2 C61 126.0(6) . . . . ?
S3 Au2 P2 C51 -111.4(6) . . . . ?
S3 Au2 P2 C41 7.6(7) . . . . ?
C21 P1 C11 C16 -147.7(4) . . . . ?
C31 P1 C11 C16 100.2(4) . . . . ?
Au1 P1 C11 C16 -23.1(4) . . . . ?
C21 P1 C11 C12 38.9(5) . . . . ?
C31 P1 C11 C12 -73.3(5) . . . . ?
Au1 P1 C11 C12 163.4(4) . . . . ?
C16 C11 C12 C13 0.1(8) . . . . ?
P1 C11 C12 C13 173.5(5) . . . . ?
C11 C12 C13 C14 -0.5(10) . . . . ?
C12 C13 C14 C15 0.7(10) . . . . ?
C13 C14 C15 C16 -0.6(9) . . . . ?
C12 C11 C16 C15 0.0(7) . . . . ?
P1 C11 C16 C15 -173.7(4) . . . . ?
C14 C15 C16 C11 0.2(7) . . . . ?
C11 P1 C21 C22 99.6(4) . . . . ?
C31 P1 C21 C22 -150.0(4) . . . . ?
Au1 P1 C21 C22 -24.9(4) . . . . ?
C11 P1 C21 C26 -80.1(4) . . . . ?
C31 P1 C21 C26 30.4(5) . . . . ?
Au1 P1 C21 C26 155.4(4) . . . . ?
C26 C21 C22 C23 0.6(8) . . . . ?
P1 C21 C22 C23 -179.0(4) . . . . ?
C21 C22 C23 C24 0.9(9) . . . . ?
C22 C23 C24 C25 -1.5(10) . . . . ?
C23 C24 C25 C26 0.5(10) . . . . ?
C24 C25 C26 C21 1.0(9) . . . . ?
C22 C21 C26 C25 -1.5(8) . . . . ?
P1 C21 C26 C25 178.1(4) . . . . ?
C21 P1 C31 C32 -129.1(4) . . . . ?
C11 P1 C31 C32 -16.7(4) . . . . ?
Au1 P1 C31 C32 106.2(4) . . . . ?
C21 P1 C31 C36 54.9(4) . . . . ?
C11 P1 C31 C36 167.3(4) . . . . ?
Au1 P1 C31 C36 -69.8(4) . . . . ?
C36 C31 C32 C33 0.7(7) . . . . ?
P1 C31 C32 C33 -175.3(4) . . . . ?
C31 C32 C33 C34 -2.2(8) . . . . ?
C32 C33 C34 C35 1.8(9) . . . . ?
C33 C34 C35 C36 0.1(9) . . . . ?
C34 C35 C36 C31 -1.5(8) . . . . ?
C32 C31 C36 C35 1.1(7) . . . . ?
P1 C31 C36 C35 177.2(4) . . . . ?
C61 P2 C41 C42 123.3(4) . . . . ?
C51 P2 C41 C42 10.9(5) . . . . ?
Au2 P2 C41 C42 -113.5(4) . . . . ?
C61 P2 C41 C46 -60.4(4) . . . . ?
C51 P2 C41 C46 -172.8(4) . . . . ?
Au2 P2 C41 C46 62.8(4) . . . . ?
C46 C41 C42 C43 0.5(8) . . . . ?
P2 C41 C42 C43 176.8(4) . . . . ?
C41 C42 C43 C44 0.3(9) . . . . ?
C42 C43 C44 C45 -0.4(11) . . . . ?
C43 C44 C45 C46 -0.3(11) . . . . ?
C44 C45 C46 C41 1.1(10) . . . . ?
C42 C41 C46 C45 -1.2(8) . . . . ?
P2 C41 C46 C45 -177.6(5) . . . . ?
C61 P2 C51 C56 147.0(4) . . . . ?
C41 P2 C51 C56 -101.1(4) . . . . ?
Au2 P2 C51 C56 20.5(4) . . . . ?
C61 P2 C51 C52 -36.7(5) . . . . ?
C41 P2 C51 C52 75.2(4) . . . . ?
Au2 P2 C51 C52 -163.2(4) . . . . ?
C56 C51 C52 C53 -2.6(8) . . . . ?
P2 C51 C52 C53 -179.0(4) . . . . ?
C51 C52 C53 C54 2.3(9) . . . . ?
C52 C53 C54 C55 -0.8(9) . . . . ?
C53 C54 C55 C56 -0.4(8) . . . . ?
C52 C51 C56 C55 1.5(7) . . . . ?
P2 C51 C56 C55 177.9(4) . . . . ?
C54 C55 C56 C51 0.0(8) . . . . ?
C51 P2 C61 C62 86.3(5) . . . . ?
C41 P2 C61 C62 -25.6(5) . . . . ?
Au2 P2 C61 C62 -146.7(4) . . . . ?
C51 P2 C61 C66 -93.9(4) . . . . ?
C41 P2 C61 C66 154.1(4) . . . . ?
Au2 P2 C61 C66 33.1(4) . . . . ?
C66 C61 C62 C63 0.5(9) . . . . ?
P2 C61 C62 C63 -179.7(5) . . . . ?
C61 C62 C63 C64 -0.4(10) . . . . ?
C62 C63 C64 C65 0.1(10) . . . . ?
C63 C64 C65 C66 0.1(10) . . . . ?
C62 C61 C66 C65 -0.3(8) . . . . ?
P2 C61 C66 C65 179.9(4) . . . . ?
C64 C65 C66 C61 0.0(9) . . . . ?
