#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/23/4322346.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_4322346
loop_
_publ_author_name
'José Vicente'
'María Teresa Chicote'
'Pablo González-Herrero'
'Peter G. Jones'
'Mark G. Humphrey'
'Marie P. Cifuentes'
'Marek Samoc'
'Barry Luther-Davies'
_publ_section_title
;
 Complexes with S-Donor Ligands. 7. New 1,1-Ethylenedithiolato Complexes
 of Thallium(I), Gold(I), and Gold(III): Syntheses, Structure, and
 Molecular cubic Hyperpolarizabilities
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5018
_journal_page_last               5026
_journal_paper_doi               10.1021/ic990379u
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C43.5 H39 Au Cl2 N O2.5 P2 S2'
_chemical_formula_weight         1009.68
_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                101.078(10)
_cell_angle_beta                 98.179(10)
_cell_angle_gamma                102.857(10)
_cell_formula_units_Z            4
_cell_length_a                   9.8414(14)
_cell_length_b                   17.337(2)
_cell_length_c                   26.086(3)
_cell_measurement_reflns_used    64
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      3.5
_cell_volume                     4178.0(10)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       ω-scans
_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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            14761
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.865
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.606
_exptl_absorpt_correction_type   Psi-scans
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_description       block
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.127
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.898
_refine_ls_goodness_of_fit_obs   1.002
_refine_ls_hydrogen_treatment    'rigid methyls, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     957
_refine_ls_number_reflns         14587
_refine_ls_number_restraints     815
_refine_ls_restrained_S_all      0.874
_refine_ls_restrained_S_obs      0.965
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_obs          0.0311
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0312P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0646
_refine_ls_wR_factor_obs         0.0605
_reflns_number_observed          10531
_reflns_number_total             14587
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990379u.cif
_cod_data_source_block           mayo
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (26 times).

'_geom_angle_publ_flag' value 'Y'
changed to 'y' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (40
times).

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0312P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w=1/[\s^2^(Fo^2^)+(0.0312P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4178.0(9)
_cod_original_formula_sum        'C43.50 H39 Au Cl2 N O2.50 P2 S2'
_cod_database_code               4322346
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Au1 Au 0.86664(2) 0.660207(12) 0.585995(7) 0.02853(6) Uani 1 d . .
S1 S 0.67953(12) 0.55947(8) 0.59326(5) 0.0304(3) Uani 1 d . .
S2 S 0.66873(13) 0.67725(8) 0.53578(5) 0.0331(3) Uani 1 d . .
Cl1 Cl 1.03397(13) 0.62285(9) 0.64449(5) 0.0426(3) Uani 1 d . .
Cl2 Cl 1.03202(14) 0.76864(8) 0.56830(6) 0.0466(3) Uani 1 d . .
C1 C 0.5634(5) 0.5977(3) 0.5549(2) 0.0288(11) Uani 1 d U .
C2 C 0.1982(5) 0.4709(4) 0.5622(2) 0.053(2) Uani 1 d U .
H2A H 0.1542(7) 0.4503(18) 0.5244(2) 0.064 Uiso 1 calc R .
H2B H 0.1576(8) 0.5144(6) 0.5780(12) 0.064 Uiso 1 calc R .
H2C H 0.1801(6) 0.4266(14) 0.5807(11) 0.064 Uiso 1 calc R .
C3 C 0.3560(5) 0.5037(3) 0.5676(2) 0.0388(12) Uani 1 d U .
C4 C 0.4177(5) 0.5713(3) 0.5444(2) 0.0280(10) Uani 1 d U .
C5 C 0.3416(5) 0.6164(3) 0.5122(2) 0.0325(11) Uani 1 d U .
C6 C 0.1831(5) 0.6031(4) 0.5038(2) 0.0477(15) Uani 1 d U .
H6A H 0.1530(6) 0.6067(19) 0.5382(2) 0.057 Uiso 1 calc R .
H6B H 0.1372(5) 0.5491(8) 0.4807(10) 0.057 Uiso 1 calc R .
H6C H 0.1559(6) 0.6448(11) 0.4870(11) 0.057 Uiso 1 calc R .
O1 O 0.4356(4) 0.4741(2) 0.59339(14) 0.0485(10) Uani 1 d U .
O2 O 0.4103(4) 0.6681(2) 0.49359(13) 0.0404(9) Uani 1 d U .
Au1' Au 0.01176(2) -0.195867(11) -0.013165(7) 0.02967(6) Uani 1 d . .
S1' S 0.21802(13) -0.11254(7) 0.03936(4) 0.0301(3) Uani 1 d . .
S2' S 0.05743(13) -0.08134(8) -0.04634(5) 0.0344(3) Uani 1 d . .
Cl1' Cl 0.0083(2) -0.30222(8) 0.03088(5) 0.0567(4) Uani 1 d . .
Cl2' Cl -0.1968(2) -0.26554(9) -0.07611(6) 0.0663(5) Uani 1 d . .
C1' C 0.2111(5) -0.0408(3) 0.0022(2) 0.0255(10) Uani 1 d U .
C2' C 0.3779(6) 0.1590(3) -0.0330(2) 0.062(2) Uani 1 d U .
H2'1 H 0.4744(10) 0.1521(7) -0.0320(14) 0.075 Uiso 1 calc R .
H2'2 H 0.3773(28) 0.2014(6) -0.0023(8) 0.075 Uiso 1 calc R .
H2'3 H 0.3466(23) 0.1749(12) -0.0659(7) 0.075 Uiso 1 calc R .
C3' C 0.2793(5) 0.0805(3) -0.0314(2) 0.0389(13) Uani 1 d U .
C4' C 0.3075(5) 0.0328(3) 0.0085(2) 0.0284(11) Uani 1 d U .
C5' C 0.4289(5) 0.0532(3) 0.0534(2) 0.0307(11) Uani 1 d U .
C6' C 0.5349(5) 0.1348(3) 0.0701(2) 0.0450(14) Uani 1 d U .
H6'1 H 0.4847(5) 0.1777(3) 0.0752(11) 0.054 Uiso 1 calc R .
H6'2 H 0.5913(22) 0.1417(8) 0.0424(6) 0.054 Uiso 1 calc R .
H6'3 H 0.5979(21) 0.1381(8) 0.1036(7) 0.054 Uiso 1 calc R .
O1' O 0.1706(4) 0.0537(2) -0.06545(15) 0.0569(12) Uani 1 d U .
O2' O 0.4427(4) 0.0021(2) 0.07913(13) 0.0437(9) Uani 1 d U .
P1 P 0.43578(12) 0.06215(7) 0.35823(4) 0.0208(3) Uani 1 d U .
P2 P 0.49032(12) -0.00525(7) 0.25287(4) 0.0208(3) Uani 1 d U .
N1 N 0.4728(4) -0.0003(2) 0.31286(13) 0.0252(9) Uani 1 d U .
C11 C 0.2562(5) 0.0236(3) 0.3668(2) 0.0247(10) Uani 1 d DU .
C12 C 0.1996(5) 0.0690(3) 0.4044(2) 0.0338(12) Uani 1 d DU .
H12 H 0.2559(5) 0.1198(3) 0.4260(2) 0.041 Uiso 1 calc R .
C13 C 0.0602(6) 0.0395(3) 0.4104(2) 0.0448(14) Uani 1 d DU .
H13 H 0.0206(6) 0.0704(3) 0.4357(2) 0.054 Uiso 1 calc R .
C14 C -0.0197(5) -0.0348(3) 0.3793(2) 0.0473(14) Uani 1 d DU .
H14 H -0.1146(5) -0.0552(3) 0.3833(2) 0.057 Uiso 1 calc R .
C15 C 0.0363(5) -0.0794(3) 0.3429(2) 0.0477(14) Uani 1 d DU .
H15 H -0.0197(5) -0.1307(3) 0.3219(2) 0.057 Uiso 1 calc R .
C16 C 0.1752(5) -0.0505(3) 0.3359(2) 0.0346(12) Uani 1 d DU .
H16 H 0.2134(5) -0.0816(3) 0.3102(2) 0.042 Uiso 1 calc R .
C21 C 0.5540(5) 0.0711(3) 0.4199(2) 0.0246(10) Uani 1 d DU .
C22 C 0.5798(5) 0.1389(3) 0.4616(2) 0.0375(13) Uani 1 d DU .
H22 H 0.5378(5) 0.1822(3) 0.4577(2) 0.045 Uiso 1 calc R .
C23 C 0.6677(6) 0.1425(3) 0.5090(2) 0.0495(15) Uani 1 d DU .
H23 H 0.6863(6) 0.1888(3) 0.5377(2) 0.059 Uiso 1 calc R .
C24 C 0.7278(6) 0.0801(3) 0.5150(2) 0.0477(14) Uani 1 d DU .
H24 H 0.7874(6) 0.0832(3) 0.5477(2) 0.057 Uiso 1 calc R .
C25 C 0.7022(6) 0.0135(4) 0.4740(2) 0.0472(14) Uani 1 d DU .
H25 H 0.7437(6) -0.0299(4) 0.4784(2) 0.057 Uiso 1 calc R .
C26 C 0.6154(5) 0.0087(3) 0.4257(2) 0.0378(13) Uani 1 d DU .
H26 H 0.5989(5) -0.0374(3) 0.3970(2) 0.045 Uiso 1 calc R .
C31 C 0.4487(4) 0.1622(3) 0.3466(2) 0.0208(10) Uani 1 d DU .
C32 C 0.5826(5) 0.2168(3) 0.3537(2) 0.0289(11) Uani 1 d DU .
H32 H 0.6660(5) 0.2027(3) 0.3675(2) 0.035 Uiso 1 calc R .
C33 C 0.5924(5) 0.2910(3) 0.3406(2) 0.0322(11) Uani 1 d DU .
H33 H 0.6829(5) 0.3281(3) 0.3457(2) 0.039 Uiso 1 calc R .
C34 C 0.4722(5) 0.3119(3) 0.3202(2) 0.0275(11) Uani 1 d DU .
H34 H 0.4804(5) 0.3629(3) 0.3109(2) 0.033 Uiso 1 calc R .
C35 C 0.3393(5) 0.2587(3) 0.3132(2) 0.0272(11) Uani 1 d DU .
H35 H 0.2567(5) 0.2737(3) 0.2995(2) 0.033 Uiso 1 calc R .
C36 C 0.3265(5) 0.1838(3) 0.3260(2) 0.0246(10) Uani 1 d DU .
H36 H 0.2355(5) 0.1472(3) 0.3208(2) 0.029 Uiso 1 calc R .
C41 C 0.4394(4) -0.1113(3) 0.2198(2) 0.0225(10) Uani 1 d DU .
C42 C 0.4367(5) -0.1694(3) 0.2505(2) 0.0345(12) Uani 1 d DU .
H42 H 0.4632(5) -0.1533(3) 0.2882(2) 0.041 Uiso 1 calc R .
C43 C 0.3940(5) -0.2519(3) 0.2244(2) 0.0399(13) Uani 1 d DU .
H43 H 0.3923(5) -0.2917(3) 0.2450(2) 0.048 Uiso 1 calc R .
C44 C 0.3550(5) -0.2767(3) 0.1705(2) 0.0423(13) Uani 1 d DU .
H44 H 0.3250(5) -0.3331(3) 0.1537(2) 0.051 Uiso 1 calc R .
C45 C 0.3596(5) -0.2193(3) 0.1404(2) 0.0362(12) Uani 1 d DU .
H45 H 0.3329(5) -0.2363(3) 0.1027(2) 0.043 Uiso 1 calc R .
C46 C 0.4028(5) -0.1368(3) 0.1645(2) 0.0298(11) Uani 1 d DU .
H46 H 0.4075(5) -0.0978(3) 0.1433(2) 0.036 Uiso 1 calc R .
C51 C 0.6702(5) 0.0393(3) 0.2484(2) 0.0257(10) Uani 1 d DU .
C52 C 0.7053(5) 0.0435(3) 0.1985(2) 0.0258(11) Uani 1 d DU .
H52 H 0.6357(5) 0.0191(3) 0.1669(2) 0.031 Uiso 1 calc R .
C53 C 0.8407(5) 0.0828(3) 0.1953(2) 0.0314(11) Uani 1 d DU .
H53 H 0.8646(5) 0.0852(3) 0.1615(2) 0.038 Uiso 1 calc R .
C54 C 0.9424(5) 0.1190(3) 0.2415(2) 0.0397(13) Uani 1 d DU .
H54 H 1.0351(5) 0.1475(3) 0.2393(2) 0.048 Uiso 1 calc R .
C55 C 0.9085(5) 0.1135(3) 0.2904(2) 0.0427(14) Uani 1 d DU .
H55 H 0.9788(5) 0.1373(3) 0.3219(2) 0.051 Uiso 1 calc R .
C56 C 0.7739(5) 0.0740(3) 0.2942(2) 0.0309(11) Uani 1 d DU .
H56 H 0.7518(5) 0.0704(3) 0.3281(2) 0.037 Uiso 1 calc R .
C61 C 0.3855(4) 0.0453(3) 0.2152(2) 0.0208(10) Uani 1 d DU .
C62 C 0.2450(5) 0.0058(3) 0.1911(2) 0.0290(11) Uani 1 d DU .
H62 H 0.2038(5) -0.0472(3) 0.1951(2) 0.035 Uiso 1 calc R .
C63 C 0.1651(5) 0.0447(3) 0.1610(2) 0.0360(12) Uani 1 d DU .
H63 H 0.0700(5) 0.0175(3) 0.1437(2) 0.043 Uiso 1 calc R .
C64 C 0.2229(5) 0.1215(3) 0.1564(2) 0.0344(12) Uani 1 d DU .
H64 H 0.1682(5) 0.1473(3) 0.1355(2) 0.041 Uiso 1 calc R .
C65 C 0.3601(5) 0.1622(3) 0.1817(2) 0.0324(11) Uani 1 d DU .
H65 H 0.3982(5) 0.2164(3) 0.1792(2) 0.039 Uiso 1 calc R .
C66 C 0.4429(5) 0.1240(3) 0.2108(2) 0.0263(11) Uani 1 d DU .
H66 H 0.5381(5) 0.1516(3) 0.2276(2) 0.032 Uiso 1 calc R .
P3 P 0.10985(12) 0.37646(7) 0.78594(4) 0.0191(2) Uani 1 d U .
P4 P 0.37704(12) 0.50482(7) 0.81602(4) 0.0208(3) Uani 1 d U .
N2 N 0.2632(4) 0.4254(2) 0.78139(13) 0.0208(8) Uani 1 d U .
C71 C -0.0082(4) 0.3578(3) 0.7228(2) 0.0213(10) Uani 1 d DU .
C72 C 0.0067(5) 0.4154(3) 0.6924(2) 0.0290(11) Uani 1 d DU .
H72 H 0.0831(5) 0.4630(3) 0.7038(2) 0.035 Uiso 1 calc R .
C73 C -0.0894(5) 0.4039(3) 0.6452(2) 0.0315(11) Uani 1 d DU .
H73 H -0.0801(5) 0.4442(3) 0.6249(2) 0.038 Uiso 1 calc R .
C74 C -0.1971(5) 0.3342(3) 0.6283(2) 0.0339(12) Uani 1 d DU .
H74 H -0.2618(5) 0.3257(3) 0.5958(2) 0.041 Uiso 1 calc R .
C75 C -0.2124(5) 0.2761(3) 0.6580(2) 0.0389(13) Uani 1 d DU .
H75 H -0.2878(5) 0.2280(3) 0.6460(2) 0.047 Uiso 1 calc R .
C76 C -0.1184(5) 0.2877(3) 0.7052(2) 0.0307(11) Uani 1 d DU .
H76 H -0.1293(5) 0.2476(3) 0.7255(2) 0.037 Uiso 1 calc R .
C81 C 0.1150(4) 0.2797(3) 0.7999(2) 0.0230(10) Uani 1 d DU .
C82 C 0.0354(5) 0.2458(3) 0.8344(2) 0.0273(11) Uani 1 d DU .
H82 H -0.0290(5) 0.2725(3) 0.8495(2) 0.033 Uiso 1 calc R .
C83 C 0.0506(5) 0.1736(3) 0.8463(2) 0.0349(12) Uani 1 d DU .
H83 H -0.0021(5) 0.1517(3) 0.8703(2) 0.042 Uiso 1 calc R .
C84 C 0.1401(5) 0.1333(3) 0.8241(2) 0.0406(13) Uani 1 d DU .
H84 H 0.1508(5) 0.0842(3) 0.8332(2) 0.049 Uiso 1 calc R .
C85 C 0.2151(5) 0.1642(3) 0.7883(2) 0.0426(13) Uani 1 d DU .
H85 H 0.2730(5) 0.1345(3) 0.7712(2) 0.051 Uiso 1 calc R .
C86 C 0.2062(5) 0.2383(3) 0.7772(2) 0.0318(11) Uani 1 d DU .
H86 H 0.2621(5) 0.2608(3) 0.7542(2) 0.038 Uiso 1 calc R .
C91 C 0.0342(4) 0.4289(3) 0.8365(2) 0.0193(9) Uani 1 d DU .
C92 C 0.0878(4) 0.4349(3) 0.8900(2) 0.0236(10) Uani 1 d DU .
H92 H 0.1561(4) 0.4065(3) 0.8993(2) 0.028 Uiso 1 calc R .
C93 C 0.0412(5) 0.4825(3) 0.9295(2) 0.0276(11) Uani 1 d DU .
H93 H 0.0769(5) 0.4857(3) 0.9658(2) 0.033 Uiso 1 calc R .
C94 C -0.0559(5) 0.5251(3) 0.9165(2) 0.0299(11) Uani 1 d DU .
H94 H -0.0851(5) 0.5590(3) 0.9437(2) 0.036 Uiso 1 calc R .
C95 C -0.1110(5) 0.5180(3) 0.8632(2) 0.0393(13) Uani 1 d DU .
H95 H -0.1799(5) 0.5461(3) 0.8540(2) 0.047 Uiso 1 calc R .
C96 C -0.0664(5) 0.4704(3) 0.8235(2) 0.0290(11) Uani 1 d DU .
H96 H -0.1046(5) 0.4661(3) 0.7872(2) 0.035 Uiso 1 calc R .
C101 C 0.3065(4) 0.5926(3) 0.8293(2) 0.0241(10) Uani 1 d DU .
C102 C 0.2705(5) 0.6281(3) 0.7870(2) 0.0354(12) Uani 1 d DU .
H102 H 0.2944(5) 0.6104(3) 0.7535(2) 0.042 Uiso 1 calc R .
C103 C 0.2005(6) 0.6888(3) 0.7941(2) 0.0467(14) Uani 1 d DU .
H103 H 0.1768(6) 0.7128(3) 0.7654(2) 0.056 Uiso 1 calc R .
C104 C 0.1644(5) 0.7150(3) 0.8426(2) 0.0481(14) Uani 1 d DU .
H104 H 0.1147(5) 0.7562(3) 0.8471(2) 0.058 Uiso 1 calc R .
C105 C 0.2014(5) 0.6807(3) 0.8848(2) 0.0431(13) Uani 1 d DU .
H105 H 0.1773(5) 0.6989(3) 0.9182(2) 0.052 Uiso 1 calc R .
C106 C 0.2730(5) 0.6203(3) 0.8786(2) 0.0313(11) Uani 1 d DU .
H106 H 0.2993(5) 0.5977(3) 0.9078(2) 0.038 Uiso 1 calc R .
C111 C 0.5148(5) 0.5280(3) 0.7790(2) 0.0246(10) Uani 1 d DU .
C112 C 0.6219(5) 0.6008(3) 0.7972(2) 0.0290(11) Uani 1 d DU .
H112 H 0.6159(5) 0.6401(3) 0.8271(2) 0.035 Uiso 1 calc R .
C113 C 0.7358(5) 0.6155(3) 0.7721(2) 0.0388(13) Uani 1 d DU .
H113 H 0.8084(5) 0.6648(3) 0.7845(2) 0.047 Uiso 1 calc R .
C114 C 0.7435(5) 0.5578(3) 0.7288(2) 0.0402(13) Uani 1 d DU .
H114 H 0.8222(5) 0.5679(3) 0.7115(2) 0.048 Uiso 1 calc R .
C115 C 0.6407(5) 0.4866(3) 0.7104(2) 0.0416(13) Uani 1 d DU .
H115 H 0.6480(5) 0.4477(3) 0.6805(2) 0.050 Uiso 1 calc R .
C116 C 0.5248(5) 0.4711(3) 0.7353(2) 0.0324(11) Uani 1 d DU .
H116 H 0.4527(5) 0.4217(3) 0.7224(2) 0.039 Uiso 1 calc R .
C121 C 0.4625(4) 0.4890(3) 0.8778(2) 0.0250(10) Uani 1 d DU .
C122 C 0.4480(4) 0.4108(3) 0.8847(2) 0.0264(10) Uani 1 d DU .
H122 H 0.3858(4) 0.3663(3) 0.8586(2) 0.032 Uiso 1 calc R .
C123 C 0.5232(5) 0.3966(3) 0.9294(2) 0.0367(12) Uani 1 d DU .
H123 H 0.5111(5) 0.3427(3) 0.9343(2) 0.044 Uiso 1 calc R .
C124 C 0.6157(5) 0.4605(3) 0.9669(2) 0.0400(13) Uani 1 d DU .
H124 H 0.6677(5) 0.4508(3) 0.9975(2) 0.048 Uiso 1 calc R .
C125 C 0.6330(5) 0.5392(3) 0.9600(2) 0.0393(13) Uani 1 d DU .
H125 H 0.6985(5) 0.5830(3) 0.9856(2) 0.047 Uiso 1 calc R .
C126 C 0.5557(4) 0.5547(3) 0.9161(2) 0.0308(11) Uani 1 d DU .
H126 H 0.5655(4) 0.6088(3) 0.9120(2) 0.037 Uiso 1 calc R .
C200 C 0.7065(9) 0.7621(5) 0.3852(3) 0.084(2) Uiso 1 d U .
O200 O 0.6822(8) 0.8011(5) 0.3506(3) 0.168(3) Uiso 1 d U .
C201 C 0.8536(13) 0.7539(7) 0.4094(5) 0.163(4) Uiso 1 d U .
C199 C 0.6081(13) 0.7609(7) 0.4195(5) 0.159(4) Uiso 1 d U .
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'
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'
Cl Cl 0.1484 0.1585 '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
S1 Au1 S2 74.10(4) . . y
S1 Au1 Cl2 170.68(4) . . y
S2 Au1 Cl2 96.64(5) . . y
S1 Au1 Cl1 93.65(5) . . y
S2 Au1 Cl1 167.52(5) . . y
Cl2 Au1 Cl1 95.64(5) . . y
C1 S1 Au1 89.9(2) . . y
C1 S2 Au1 90.0(2) . . y
C4 C1 S2 128.1(4) . . y
C4 C1 S1 126.0(4) . . y
S2 C1 S1 105.9(3) . . y
O1 C3 C4 118.9(5) . . y
O1 C3 C2 118.4(5) . . y
C4 C3 C2 122.7(5) . . y
C1 C4 C3 116.3(4) . . y
C1 C4 C5 115.7(4) . . y
C3 C4 C5 127.9(4) . . y
O2 C5 C4 119.0(4) . . y
O2 C5 C6 118.7(5) . . y
C4 C5 C6 122.2(5) . . y
S1' Au1' S2' 74.14(4) . . y
S1' Au1' Cl1' 95.06(5) . . y
S2' Au1' Cl1' 169.09(5) . . y
S1' Au1' Cl2' 170.38(4) . . y
S2' Au1' Cl2' 96.32(5) . . y
Cl1' Au1' Cl2' 94.44(5) . . y
C1' S1' Au1' 90.4(2) . . y
C1' S2' Au1' 89.7(2) . . y
C4' C1' S1' 127.7(3) . . y
C4' C1' S2' 126.5(3) . . y
S1' C1' S2' 105.7(2) . . y
O1' C3' C4' 118.4(4) . . y
O1' C3' C2' 118.1(5) . . y
C4' C3' C2' 123.6(4) . . y
C1' C4' C5' 115.6(4) . . y
C1' C4' C3' 116.2(4) . . y
C5' C4' C3' 128.1(4) . . y
O2' C5' C4' 119.0(4) . . y
O2' C5' C6' 118.2(4) . . y
C4' C5' C6' 122.8(4) . . y
N1 P1 C31 115.2(2) . . ?
N1 P1 C21 108.3(2) . . ?
C31 P1 C21 108.6(2) . . ?
N1 P1 C11 109.8(2) . . ?
C31 P1 C11 106.9(2) . . ?
C21 P1 C11 107.9(2) . . ?
N1 P2 C51 111.7(2) . . ?
N1 P2 C41 106.8(2) . . ?
C51 P2 C41 109.9(2) . . ?
N1 P2 C61 116.4(2) . . ?
C51 P2 C61 104.4(2) . . ?
C41 P2 C61 107.4(2) . . ?
P1 N1 P2 136.4(2) . . ?
C16 C11 C12 120.2(4) . . ?
C16 C11 P1 119.8(4) . . ?
C12 C11 P1 120.0(3) . . ?
C13 C12 C11 119.8(5) . . ?
C14 C13 C12 119.4(5) . . ?
C15 C14 C13 120.5(5) . . ?
C14 C15 C16 120.8(5) . . ?
C11 C16 C15 119.2(5) . . ?
C26 C21 C22 120.3(4) . . ?
C26 C21 P1 119.0(3) . . ?
C22 C21 P1 120.7(3) . . ?
C23 C22 C21 119.1(5) . . ?
C24 C23 C22 120.7(5) . . ?
C25 C24 C23 120.1(5) . . ?
C24 C25 C26 120.4(5) . . ?
C21 C26 C25 119.4(5) . . ?
C36 C31 C32 119.5(4) . . ?
C36 C31 P1 120.3(3) . . ?
C32 C31 P1 120.0(3) . . ?
C33 C32 C31 119.7(4) . . ?
C34 C33 C32 120.7(4) . . ?
C33 C34 C35 120.2(4) . . ?
C36 C35 C34 120.3(4) . . ?
C35 C36 C31 119.6(4) . . ?
C46 C41 C42 119.4(4) . . ?
C46 C41 P2 121.5(3) . . ?
C42 C41 P2 119.1(3) . . ?
C41 C42 C43 118.7(4) . . ?
C44 C43 C42 121.8(5) . . ?
C43 C44 C45 119.3(5) . . ?
C44 C45 C46 120.8(5) . . ?
C45 C46 C41 119.9(4) . . ?
C56 C51 C52 119.4(4) . . ?
C56 C51 P2 120.6(3) . . ?
C52 C51 P2 120.0(3) . . ?
C53 C52 C51 120.0(4) . . ?
C52 C53 C54 120.1(4) . . ?
C55 C54 C53 119.8(5) . . ?
C56 C55 C54 120.7(4) . . ?
C55 C56 C51 120.0(4) . . ?
C66 C61 C62 119.7(4) . . ?
C66 C61 P2 120.5(3) . . ?
C62 C61 P2 119.8(3) . . ?
C61 C62 C63 119.5(4) . . ?
C64 C63 C62 120.3(4) . . ?
C63 C64 C65 120.6(4) . . ?
C64 C65 C66 120.2(4) . . ?
C61 C66 C65 119.7(4) . . ?
N2 P3 C81 110.7(2) . . ?
N2 P3 C91 114.0(2) . . ?
C81 P3 C91 107.6(2) . . ?
N2 P3 C71 108.5(2) . . ?
C81 P3 C71 107.7(2) . . ?
C91 P3 C71 108.1(2) . . ?
N2 P4 C111 107.4(2) . . ?
N2 P4 C101 113.5(2) . . ?
C111 P4 C101 107.4(2) . . ?
N2 P4 C121 112.3(2) . . ?
C111 P4 C121 106.0(2) . . ?
C101 P4 C121 109.8(2) . . ?
P4 N2 P3 135.1(2) . . ?
C72 C71 C76 119.2(4) . . ?
C72 C71 P3 120.1(3) . . ?
C76 C71 P3 120.7(3) . . ?
C71 C72 C73 120.6(4) . . ?
C74 C73 C72 119.4(4) . . ?
C73 C74 C75 120.5(4) . . ?
C74 C75 C76 120.2(4) . . ?
C75 C76 C71 120.1(4) . . ?
C86 C81 C82 118.9(4) . . ?
C86 C81 P3 118.5(3) . . ?
C82 C81 P3 122.6(3) . . ?
C83 C82 C81 120.0(4) . . ?
C84 C83 C82 121.0(5) . . ?
C83 C84 C85 119.8(5) . . ?
C84 C85 C86 120.3(5) . . ?
C85 C86 C81 119.9(5) . . ?
C96 C91 C92 119.2(4) . . ?
C96 C91 P3 121.1(3) . . ?
C92 C91 P3 119.4(3) . . ?
C93 C92 C91 120.0(4) . . ?
C94 C93 C92 120.7(4) . . ?
C93 C94 C95 119.2(4) . . ?
C96 C95 C94 120.7(4) . . ?
C95 C96 C91 120.2(4) . . ?
C106 C101 C102 119.4(4) . . ?
C106 C101 P4 121.8(3) . . ?
C102 C101 P4 118.5(3) . . ?
C103 C102 C101 120.1(5) . . ?
C102 C103 C104 120.6(5) . . ?
C103 C104 C105 119.5(5) . . ?
C106 C105 C104 120.7(5) . . ?
C105 C106 C101 119.7(5) . . ?
C116 C111 C112 119.2(4) . . ?
C116 C111 P4 120.6(3) . . ?
C112 C111 P4 119.9(3) . . ?
C113 C112 C111 120.3(5) . . ?
C112 C113 C114 119.3(5) . . ?
C115 C114 C113 121.3(5) . . ?
C114 C115 C116 119.9(5) . . ?
C111 C116 C115 119.8(5) . . ?
C122 C121 C126 119.9(4) . . ?
C122 C121 P4 119.5(3) . . ?
C126 C121 P4 120.3(4) . . ?
C121 C122 C123 120.5(4) . . ?
C124 C123 C122 120.0(5) . . ?
C123 C124 C125 120.1(4) . . ?
C126 C125 C124 120.7(5) . . ?
C125 C126 C121 118.8(5) . . ?
O200 C200 C199 111.9(9) . . ?
O200 C200 C201 126.0(9) . . ?
C199 C200 C201 115.3(9) . . ?
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 S1 2.2961(13) . y
Au1 S2 2.2969(12) . y
Au1 Cl2 2.3626(14) . y
Au1 Cl1 2.3662(13) . y
S1 C1 1.736(5) . y
S2 C1 1.732(5) . y
C1 C4 1.374(6) . y
C2 C3 1.506(7) . y
C3 O1 1.221(6) . y
C3 C4 1.473(7) . y
C4 C5 1.487(6) . y
C5 O2 1.220(6) . y
C5 C6 1.502(6) . y
Au1' S1' 2.2864(12) . y
Au1' S2' 2.2951(12) . y
Au1' Cl1' 2.3491(13) . y
Au1' Cl2' 2.3542(14) . y
S1' C1' 1.725(4) . y
S2' C1' 1.740(4) . y
C1' C4' 1.375(6) . y
C2' C3' 1.498(7) . y
C3' O1' 1.224(6) . y
C3' C4' 1.481(6) . y
C4' C5' 1.476(6) . y
C5' O2' 1.229(5) . y
C5' C6' 1.502(6) . y
P1 N1 1.585(4) . ?
P1 C31 1.798(4) . ?
P1 C21 1.806(4) . ?
P1 C11 1.806(5) . ?
P2 N1 1.587(4) . ?
P2 C51 1.797(5) . ?
P2 C41 1.798(4) . ?
P2 C61 1.800(4) . ?
C11 C16 1.378(6) . ?
C11 C12 1.395(6) . ?
C12 C13 1.396(6) . ?
C13 C14 1.379(7) . ?
C14 C15 1.365(7) . ?
C15 C16 1.397(6) . ?
C21 C26 1.373(6) . ?
C21 C22 1.387(6) . ?
C22 C23 1.388(6) . ?
C23 C24 1.366(7) . ?
C24 C25 1.364(7) . ?
C25 C26 1.396(6) . ?
C31 C36 1.403(6) . ?
C31 C32 1.405(6) . ?
C32 C33 1.381(6) . ?
C33 C34 1.378(6) . ?
C34 C35 1.388(6) . ?
C35 C36 1.386(6) . ?
C41 C46 1.395(6) . ?
C41 C42 1.400(6) . ?
C42 C43 1.401(6) . ?
C43 C44 1.361(7) . ?
C44 C45 1.379(6) . ?
C45 C46 1.389(6) . ?
C51 C56 1.391(6) . ?
C51 C52 1.405(6) . ?
C52 C53 1.377(6) . ?
C53 C54 1.391(6) . ?
C54 C55 1.380(6) . ?
C55 C56 1.375(6) . ?
C61 C66 1.389(6) . ?
C61 C62 1.394(6) . ?
C62 C63 1.399(6) . ?
C63 C64 1.362(6) . ?
C64 C65 1.379(6) . ?
C65 C66 1.391(6) . ?
P3 N2 1.591(4) . ?
P3 C81 1.793(4) . ?
P3 C91 1.800(4) . ?
P3 C71 1.803(4) . ?
P4 N2 1.586(4) . ?
P4 C111 1.793(4) . ?
P4 C101 1.804(5) . ?
P4 C121 1.808(4) . ?
C71 C72 1.385(6) . ?
C71 C76 1.386(6) . ?
C72 C73 1.394(6) . ?
C73 C74 1.368(6) . ?
C74 C75 1.380(6) . ?
C75 C76 1.381(6) . ?
C81 C86 1.395(6) . ?
C81 C82 1.402(6) . ?
C82 C83 1.380(6) . ?
C83 C84 1.365(7) . ?
C84 C85 1.385(7) . ?
C85 C86 1.388(6) . ?
C91 C96 1.389(6) . ?
C91 C92 1.394(5) . ?
C92 C93 1.389(6) . ?
C93 C94 1.376(6) . ?
C94 C95 1.390(6) . ?
C95 C96 1.381(6) . ?
C101 C106 1.394(6) . ?
C101 C102 1.404(6) . ?
C102 C103 1.377(7) . ?
C103 C104 1.384(7) . ?
C104 C105 1.388(7) . ?
C105 C106 1.385(6) . ?
C111 C116 1.388(6) . ?
C111 C112 1.401(6) . ?
C112 C113 1.377(6) . ?
C113 C114 1.381(7) . ?
C114 C115 1.362(7) . ?
C115 C116 1.392(6) . ?
C121 C122 1.381(6) . ?
C121 C126 1.405(6) . ?
C122 C123 1.384(6) . ?
C123 C124 1.375(7) . ?
C124 C125 1.387(7) . ?
C125 C126 1.386(6) . ?
C200 O200 1.254(9) . ?
C200 C199 1.407(12) . ?
C200 C201 1.544(12) . ?
