#------------------------------------------------------------------------------
#$Date: 2019-11-23 19:20:46 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234621 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/52/7125239.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_7125239
loop_
_publ_author_name
'Adows, Hadeel'
'Zhao, Yuming'
_publ_section_title
;
 Redox interactions of Au(iii) with carboxylated dithiafulvenes and
 tetrathiafulvalene analogues in polar organic media.
;
_journal_issue                   89
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13101
_journal_page_last               13104
_journal_paper_doi               10.1039/c6cc07769b
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C68 H102 O8 S8, 2(Au Cl4)'
_chemical_formula_sum            'C68 H102 Au2 Cl8 O8 S8'
_chemical_formula_weight         1981.50
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-09-11 deposited with the CCDC.
2016-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                84.698(2)
_cell_angle_beta                 80.375(2)
_cell_angle_gamma                70.592(2)
_cell_formula_units_Z            1
_cell_length_a                   9.0620(10)
_cell_length_b                   10.7865(12)
_cell_length_c                   22.897(3)
_cell_measurement_reflns_used    7095
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.73
_cell_measurement_theta_min      2.23
_cell_volume                     2079.6(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            38362
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_min         2.589
_exptl_absorpt_coefficient_mu    4.029
_exptl_absorpt_correction_T_max  0.8837
_exptl_absorpt_correction_T_min  0.4794
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       plate
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.292
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.046
_refine_diff_density_max         1.636
_refine_diff_density_min         -1.101
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         9476
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0396P)²+1.5875P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0820
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7778
_reflns_number_total             9476
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc07769b2.cif
_cod_data_source_block           ha23_0m_a
_cod_database_code               7125239
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.386
_shelx_estimated_absorpt_t_max   0.836
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.96905(2) 0.30678(2) 0.33772(2) 0.02800(6) Uani 1 1 d . . . . .
Cl1 Cl 0.72596(14) 0.45173(13) 0.32583(6) 0.0533(3) Uani 1 1 d . . . . .
Cl2 Cl 1.02191(16) 0.26766(14) 0.23909(5) 0.0509(3) Uani 1 1 d . . . . .
Cl3 Cl 1.20994(13) 0.16067(11) 0.34924(6) 0.0431(3) Uani 1 1 d . . . . .
Cl4 Cl 0.91972(13) 0.34278(10) 0.43721(5) 0.0369(2) Uani 1 1 d . . . . .
S1 S 0.30366(12) 0.50177(9) 0.40650(4) 0.0256(2) Uani 1 1 d . . . . .
S2 S 0.42169(12) 0.71872(9) 0.38682(4) 0.0262(2) Uani 1 1 d . . . . .
S3 S 0.12667(12) 0.56734(11) 0.30355(5) 0.0329(2) Uani 1 1 d . . . . .
O1 O 0.4302(3) 1.0355(3) 0.62109(13) 0.0313(7) Uani 1 1 d . . . . .
O2 O 0.2759(3) 0.9079(3) 0.63853(13) 0.0315(7) Uani 1 1 d . . . . .
O3 O 0.9676(3) 0.7245(3) 0.42221(13) 0.0342(7) Uani 1 1 d . . . . .
O4 O 0.8820(3) 0.9212(3) 0.46361(13) 0.0289(6) Uani 1 1 d . . . . .
C0AA C 0.4093(4) 0.5847(3) 0.43085(17) 0.0218(8) Uani 1 1 d . . . . .
C2AA C 0.2567(4) 0.5996(4) 0.34439(17) 0.0245(8) Uani 1 1 d . . . . .
C3AA C 0.3163(5) 0.7018(4) 0.33372(17) 0.0258(8) Uani 1 1 d . . . . .
C4AA C 0.4865(4) 0.5579(3) 0.48359(17) 0.0231(8) Uani 1 1 d . . . . .
C5AA C 0.5378(4) 0.6669(3) 0.50024(17) 0.0211(8) Uani 1 1 d . . . . .
C6AA C 0.4434(4) 0.7510(3) 0.54456(17) 0.0223(8) Uani 1 1 d . . . . .
H6AA H 0.3475 0.7390 0.5638 0.027 Uiso 1 1 calc R U . . .
C7AA C 0.4897(4) 0.8523(3) 0.56045(17) 0.0212(8) Uani 1 1 d . . . . .
C8AA C 0.6284(4) 0.8712(3) 0.53050(17) 0.0221(8) Uani 1 1 d . . . . .
H8AA H 0.6586 0.9422 0.5402 0.027 Uiso 1 1 calc R U . . .
C9AA C 0.7221(4) 0.7876(3) 0.48687(17) 0.0219(8) Uani 1 1 d . . . . .
C1AA C 0.6778(4) 0.6844(3) 0.47158(17) 0.0221(8) Uani 1 1 d . . . . .
H1AA H 0.7428 0.6264 0.4418 0.027 Uiso 1 1 calc R U . . .
C11 C 0.3980(4) 0.9417(3) 0.60957(17) 0.0233(8) Uani 1 1 d . . . . .
C12 C 0.1811(5) 0.9933(4) 0.6856(2) 0.0382(11) Uani 1 1 d . . . . .
H12A H 0.1374 1.0828 0.6691 0.057 Uiso 1 1 calc R U . . .
H12B H 0.2472 0.9937 0.7153 0.057 Uiso 1 1 calc R U . . .
H12C H 0.0945 0.9611 0.7042 0.057 Uiso 1 1 calc R U . . .
C13 C 0.8711(5) 0.8044(4) 0.45415(18) 0.0262(8) Uani 1 1 d . . . . .
C14 C 1.0253(5) 0.9462(4) 0.4341(2) 0.0362(10) Uani 1 1 d . . . . .
H14A H 1.0444 0.9230 0.3925 0.054 Uiso 1 1 calc R U . . .
H14B H 1.1151 0.8928 0.4537 0.054 Uiso 1 1 calc R U . . .
H14C H 1.0126 1.0395 0.4362 0.054 Uiso 1 1 calc R U . . .
C15 C 0.2570(6) 0.5079(5) 0.2352(2) 0.0385(11) Uani 1 1 d . . . . .
H15A H 0.1948 0.4869 0.2081 0.046 Uiso 1 1 calc R U . . .
H15B H 0.2952 0.5796 0.2158 0.046 Uiso 1 1 calc R U . . .
C16 C 0.3981(6) 0.3883(5) 0.2431(2) 0.0399(11) Uani 1 1 d . . . . .
H16A H 0.3613 0.3190 0.2660 0.048 Uiso 1 1 calc R U . . .
H16B H 0.4673 0.4115 0.2663 0.048 Uiso 1 1 calc R U . . .
C17 C 0.4936(6) 0.3341(5) 0.1846(2) 0.0493(13) Uani 1 1 d . . . . .
H17A H 0.5337 0.4023 0.1623 0.059 Uiso 1 1 calc R U . . .
H17B H 0.4234 0.3140 0.1607 0.059 Uiso 1 1 calc R U . . .
C18 C 0.6325(6) 0.2104(5) 0.1925(2) 0.0476(12) Uani 1 1 d . . . . .
H18A H 0.7027 0.2319 0.2159 0.057 Uiso 1 1 calc R U . . .
H18B H 0.5916 0.1440 0.2160 0.057 Uiso 1 1 calc R U . . .
C19 C 0.7309(7) 0.1492(6) 0.1358(3) 0.0614(15) Uani 1 1 d . . . . .
H19A H 0.7680 0.2163 0.1111 0.074 Uiso 1 1 calc R U . . .
H19B H 0.6633 0.1219 0.1133 0.074 Uiso 1 1 calc R U . . .
C20 C 0.8744(6) 0.0296(5) 0.1465(2) 0.0504(13) Uani 1 1 d . . . . .
H20A H 0.9444 0.0580 0.1674 0.060 Uiso 1 1 calc R U . . .
H20B H 0.8375 -0.0354 0.1730 0.060 Uiso 1 1 calc R U . . .
C21 C 0.9693(7) -0.0364(5) 0.0907(2) 0.0552(14) Uani 1 1 d . . . . .
H21A H 1.0066 0.0285 0.0644 0.066 Uiso 1 1 calc R U . . .
H21B H 0.8993 -0.0647 0.0698 0.066 Uiso 1 1 calc R U . . .
C22 C 1.1111(6) -0.1551(5) 0.1017(2) 0.0498(13) Uani 1 1 d . . . . .
H22A H 1.0733 -0.2209 0.1272 0.060 Uiso 1 1 calc R U . . .
H22B H 1.1793 -0.1273 0.1237 0.060 Uiso 1 1 calc R U . . .
C23 C 1.2100(7) -0.2202(6) 0.0456(3) 0.0629(16) Uani 1 1 d . . . . .
H23A H 1.2486 -0.1547 0.0202 0.076 Uiso 1 1 calc R U . . .
H23B H 1.1418 -0.2477 0.0235 0.076 Uiso 1 1 calc R U . . .
C24 C 1.3512(8) -0.3395(7) 0.0570(3) 0.085(2) Uani 1 1 d . . . . .
H24A H 1.4094 -0.3763 0.0191 0.127 Uiso 1 1 calc R U . . .
H24B H 1.4211 -0.3129 0.0779 0.127 Uiso 1 1 calc R U . . .
H24C H 1.3142 -0.4060 0.0812 0.127 Uiso 1 1 calc R U . . .
S4 S 0.27241(14) 0.81434(11) 0.27466(5) 0.0356(2) Uani 1 1 d . . . . .
C25 C 0.4291(6) 0.8883(4) 0.2648(2) 0.0419(11) Uani 1 1 d . . . . .
H25A H 0.4053 0.9613 0.2346 0.050 Uiso 1 1 calc R U . . .
H25B H 0.4275 0.9269 0.3026 0.050 Uiso 1 1 calc R U . . .
C26 C 0.5919(6) 0.7974(5) 0.2464(2) 0.0513(13) Uani 1 1 d . . . . .
H26A H 0.6248 0.7378 0.2807 0.062 Uiso 1 1 calc R U . . .
H26B H 0.6638 0.8507 0.2374 0.062 Uiso 1 1 calc R U . . .
C28 C 0.7873(8) 0.6436(7) 0.1713(3) 0.0688(17) Uani 1 1 d . . . . .
H28A H 0.8347 0.7100 0.1517 0.083 Uiso 1 1 calc R U . . .
H28B H 0.8420 0.6056 0.2060 0.083 Uiso 1 1 calc R U . . .
C27 C 0.6176(7) 0.7136(6) 0.1938(3) 0.0628(16) Uani 1 1 d . . . . .
H27A H 0.5628 0.6474 0.2051 0.075 Uiso 1 1 calc R U . . .
H27B H 0.5680 0.7704 0.1612 0.075 Uiso 1 1 calc R U . . .
C29 C 0.8222(8) 0.5376(8) 0.1296(3) 0.078(2) Uani 1 1 d . . . . .
H29A H 0.7565 0.5718 0.0976 0.094 Uiso 1 1 calc R U . . .
H29B H 0.7890 0.4650 0.1510 0.094 Uiso 1 1 calc R U . . .
C30 C 0.9915(8) 0.4817(8) 0.1017(3) 0.085(2) Uani 1 1 d D . . . .
H30A H 1.0162 0.5493 0.0732 0.102 Uiso 0.318(13) 1 calc R U P A 1
H30B H 1.0584 0.4682 0.1333 0.102 Uiso 0.318(13) 1 calc R U P A 1
H30C H 1.0162 0.5493 0.0732 0.102 Uiso 0.103(9) 1 calc R U P A 2
H30D H 1.0584 0.4682 0.1333 0.102 Uiso 0.103(9) 1 calc R U P A 2
H30E H 1.0162 0.5493 0.0732 0.102 Uiso 0.578(13) 1 calc R U P A 3
H30F H 1.0584 0.4682 0.1333 0.102 Uiso 0.578(13) 1 calc R U P A 3
C31A C 1.0401(10) 0.3593(10) 0.0708(4) 0.128(4) Uani 0.318(13) 1 d D . P A 1
H31A H 0.9515 0.3683 0.0489 0.153 Uiso 0.318(13) 1 calc R U P A 1
H31B H 1.0350 0.2918 0.1028 0.153 Uiso 0.318(13) 1 calc R U P A 1
C32A C 1.183(2) 0.294(2) 0.0294(8) 0.104(4) Uiso 0.318(13) 1 d D . P A 1
H32A H 1.2166 0.3628 0.0048 0.125 Uiso 0.318(13) 1 calc R U P A 1
H32B H 1.1536 0.2420 0.0025 0.125 Uiso 0.318(13) 1 calc R U P A 1
C33A C 1.324(2) 0.203(3) 0.0562(16) 0.161(7) Uiso 0.318(13) 1 d D . P A 1
H33A H 1.3981 0.1484 0.0245 0.193 Uiso 0.318(13) 1 calc R U P A 1
H33B H 1.3795 0.2584 0.0697 0.193 Uiso 0.318(13) 1 calc R U P A 1
C34A C 1.291(4) 0.113(4) 0.1073(16) 0.163(8) Uiso 0.318(13) 1 d D . P A 1
H34A H 1.3909 0.0599 0.1210 0.244 Uiso 0.318(13) 1 calc R U P A 1
H34B H 1.2213 0.1661 0.1399 0.244 Uiso 0.318(13) 1 calc R U P A 1
H34C H 1.2400 0.0558 0.0945 0.244 Uiso 0.318(13) 1 calc R U P A 1
C31B C 1.0401(10) 0.3593(10) 0.0708(4) 0.128(4) Uani 0.103(9) 1 d D . P A 2
H31C H 0.9652 0.3674 0.0427 0.153 Uiso 0.103(9) 1 calc R U P A 2
H31D H 1.0319 0.2877 0.1002 0.153 Uiso 0.103(9) 1 calc R U P A 2
C32B C 1.207(3) 0.320(6) 0.037(3) 0.104(4) Uiso 0.103(9) 1 d D . P A 2
H32C H 1.2571 0.3861 0.0428 0.125 Uiso 0.103(9) 1 calc R U P A 2
H32D H 1.2703 0.2343 0.0532 0.125 Uiso 0.103(9) 1 calc R U P A 2
C33B C 1.213(10) 0.309(7) -0.029(2) 0.161(7) Uiso 0.103(9) 1 d D . P A 2
H33C H 1.1036 0.3389 -0.0389 0.193 Uiso 0.103(9) 1 calc R U P A 2
H33D H 1.2679 0.3687 -0.0515 0.193 Uiso 0.103(9) 1 calc R U P A 2
C34B C 1.297(14) 0.170(8) -0.050(3) 0.163(8) Uiso 0.103(9) 1 d D . P A 2
H34D H 1.2978 0.1683 -0.0928 0.244 Uiso 0.103(9) 1 calc R U P A 2
H34E H 1.4065 0.1409 -0.0416 0.244 Uiso 0.103(9) 1 calc R U P A 2
H34F H 1.2422 0.1111 -0.0290 0.244 Uiso 0.103(9) 1 calc R U P A 2
C31C C 1.0401(10) 0.3593(10) 0.0708(4) 0.128(4) Uani 0.578(13) 1 d D . P A 3
H31E H 0.9832 0.3723 0.0363 0.153 Uiso 0.578(13) 1 calc R U P A 3
H31F H 1.0127 0.2904 0.0977 0.153 Uiso 0.578(13) 1 calc R U P A 3
C32C C 1.2203(13) 0.3147(12) 0.0497(8) 0.104(4) Uiso 0.578(13) 1 d D . P A 3
H32E H 1.2439 0.3769 0.0179 0.125 Uiso 0.578(13) 1 calc R U P A 3
H32F H 1.2748 0.3189 0.0832 0.125 Uiso 0.578(13) 1 calc R U P A 3
C33C C 1.286(2) 0.1760(14) 0.0267(8) 0.161(7) Uiso 0.578(13) 1 d D . P A 3
H33E H 1.2014 0.1535 0.0123 0.193 Uiso 0.578(13) 1 calc R U P A 3
H33F H 1.3716 0.1717 -0.0069 0.193 Uiso 0.578(13) 1 calc R U P A 3
C34C C 1.349(3) 0.0789(17) 0.0752(10) 0.163(8) Uiso 0.578(13) 1 d D . P A 3
H34G H 1.3913 -0.0099 0.0599 0.244 Uiso 0.578(13) 1 calc R U P A 3
H34H H 1.4341 0.1007 0.0891 0.244 Uiso 0.578(13) 1 calc R U P A 3
H34I H 1.2641 0.0825 0.1082 0.244 Uiso 0.578(13) 1 calc R U P A 3
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'
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
Cl3 Au1 Cl2 89.19(5) .
Cl3 Au1 Cl1 179.33(5) .
Cl2 Au1 Cl1 90.53(5) .
Cl3 Au1 Cl4 89.80(4) .
Cl2 Au1 Cl4 178.95(5) .
Cl1 Au1 Cl4 90.48(5) .
C0AA S1 C2AA 97.48(19) .
C0AA S2 C3AA 97.46(19) .
C2AA S3 C15 101.5(2) .
C11 O2 C12 115.2(3) .
C13 O4 C14 115.4(3) .
C4AA C0AA S1 128.8(3) .
C4AA C0AA S2 117.3(3) .
S1 C0AA S2 113.9(2) .
C3AA C2AA S1 116.2(3) .
C3AA C2AA S3 125.9(3) .
S1 C2AA S3 117.7(2) .
C2AA C3AA S2 114.9(3) .
C2AA C3AA S4 121.9(3) .
S2 C3AA S4 122.9(2) .
C4AA C4AA C0AA 123.7(4) 2_666
C4AA C4AA C5AA 120.9(4) 2_666
C0AA C4AA C5AA 115.3(3) .
C1AA C5AA C6AA 120.3(3) .
C1AA C5AA C4AA 120.3(3) .
C6AA C5AA C4AA 119.4(3) .
C7AA C6AA C5AA 120.0(3) .
C7AA C6AA H6AA 120.0 .
C5AA C6AA H6AA 120.0 .
C6AA C7AA C8AA 119.4(3) .
C6AA C7AA C11 122.6(3) .
C8AA C7AA C11 118.0(3) .
C9AA C8AA C7AA 120.6(3) .
C9AA C8AA H8AA 119.7 .
C7AA C8AA H8AA 119.7 .
C8AA C9AA C1AA 120.2(3) .
C8AA C9AA C13 122.1(3) .
C1AA C9AA C13 117.6(3) .
C5AA C1AA C9AA 119.5(3) .
C5AA C1AA H1AA 120.3 .
C9AA C1AA H1AA 120.3 .
O1 C11 O2 123.6(4) .
O1 C11 C7AA 123.4(4) .
O2 C11 C7AA 113.0(3) .
O2 C12 H12A 109.5 .
O2 C12 H12B 109.5 .
H12A C12 H12B 109.5 .
O2 C12 H12C 109.5 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
O3 C13 O4 124.2(4) .
O3 C13 C9AA 124.5(3) .
O4 C13 C9AA 111.3(3) .
O4 C14 H14A 109.5 .
O4 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
O4 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C16 C15 S3 114.8(3) .
C16 C15 H15A 108.6 .
S3 C15 H15A 108.6 .
C16 C15 H15B 108.6 .
S3 C15 H15B 108.6 .
H15A C15 H15B 107.5 .
C15 C16 C17 112.9(4) .
C15 C16 H16A 109.0 .
C17 C16 H16A 109.0 .
C15 C16 H16B 109.0 .
C17 C16 H16B 109.0 .
H16A C16 H16B 107.8 .
C16 C17 C18 112.9(4) .
C16 C17 H17A 109.0 .
C18 C17 H17A 109.0 .
C16 C17 H17B 109.0 .
C18 C17 H17B 109.0 .
H17A C17 H17B 107.8 .
C19 C18 C17 115.7(5) .
C19 C18 H18A 108.4 .
C17 C18 H18A 108.4 .
C19 C18 H18B 108.4 .
C17 C18 H18B 108.4 .
H18A C18 H18B 107.4 .
C18 C19 C20 113.3(5) .
C18 C19 H19A 108.9 .
C20 C19 H19A 108.9 .
C18 C19 H19B 108.9 .
C20 C19 H19B 108.9 .
H19A C19 H19B 107.7 .
C21 C20 C19 114.0(5) .
C21 C20 H20A 108.8 .
C19 C20 H20A 108.8 .
C21 C20 H20B 108.8 .
C19 C20 H20B 108.8 .
H20A C20 H20B 107.7 .
C20 C21 C22 113.7(5) .
C20 C21 H21A 108.8 .
C22 C21 H21A 108.8 .
C20 C21 H21B 108.8 .
C22 C21 H21B 108.8 .
H21A C21 H21B 107.7 .
C21 C22 C23 114.1(5) .
C21 C22 H22A 108.7 .
C23 C22 H22A 108.7 .
C21 C22 H22B 108.7 .
C23 C22 H22B 108.7 .
H22A C22 H22B 107.6 .
C22 C23 C24 113.8(5) .
C22 C23 H23A 108.8 .
C24 C23 H23A 108.8 .
C22 C23 H23B 108.8 .
C24 C23 H23B 108.8 .
H23A C23 H23B 107.7 .
C23 C24 H24A 109.5 .
C23 C24 H24B 109.5 .
H24A C24 H24B 109.5 .
C23 C24 H24C 109.5 .
H24A C24 H24C 109.5 .
H24B C24 H24C 109.5 .
C3AA S4 C25 103.6(2) .
C26 C25 S4 115.5(3) .
C26 C25 H25A 108.4 .
S4 C25 H25A 108.4 .
C26 C25 H25B 108.4 .
S4 C25 H25B 108.4 .
H25A C25 H25B 107.5 .
C25 C26 C27 117.7(5) .
C25 C26 H26A 107.9 .
C27 C26 H26A 107.9 .
C25 C26 H26B 107.9 .
C27 C26 H26B 107.9 .
H26A C26 H26B 107.2 .
C29 C28 C27 117.7(5) .
C29 C28 H28A 107.9 .
C27 C28 H28A 107.9 .
C29 C28 H28B 107.9 .
C27 C28 H28B 107.9 .
H28A C28 H28B 107.2 .
C28 C27 C26 114.4(5) .
C28 C27 H27A 108.7 .
C26 C27 H27A 108.7 .
C28 C27 H27B 108.7 .
C26 C27 H27B 108.7 .
H27A C27 H27B 107.6 .
C28 C29 C30 116.3(6) .
C28 C29 H29A 108.2 .
C30 C29 H29A 108.2 .
C28 C29 H29B 108.2 .
C30 C29 H29B 108.2 .
H29A C29 H29B 107.4 .
C31C C30 C29 118.7(7) .
C31B C30 C29 118.7(7) .
C31A C30 C29 118.7(7) .
C31A C30 H30A 107.6 .
C29 C30 H30A 107.6 .
C31A C30 H30B 107.6 .
C29 C30 H30B 107.6 .
H30A C30 H30B 107.1 .
C31B C30 H30C 107.6 .
C29 C30 H30C 107.6 .
C31B C30 H30D 107.6 .
C29 C30 H30D 107.6 .
H30C C30 H30D 107.1 .
C31C C30 H30E 107.6 .
C29 C30 H30E 107.6 .
C31C C30 H30F 107.6 .
C29 C30 H30F 107.6 .
H30E C30 H30F 107.1 .
C30 C31A C32A 132.1(13) .
C30 C31A H31A 104.2 .
C32A C31A H31A 104.2 .
C30 C31A H31B 104.2 .
C32A C31A H31B 104.2 .
H31A C31A H31B 105.5 .
C31A C32A C33A 117.2(14) .
C31A C32A H32A 108.0 .
C33A C32A H32A 108.0 .
C31A C32A H32B 108.0 .
C33A C32A H32B 108.0 .
H32A C32A H32B 107.2 .
C34A C33A C32A 116.7(15) .
C34A C33A H33A 108.1 .
C32A C33A H33A 108.1 .
C34A C33A H33B 108.1 .
C32A C33A H33B 108.1 .
H33A C33A H33B 107.3 .
C33A C34A H34A 109.5 .
C33A C34A H34B 109.5 .
H34A C34A H34B 109.5 .
C33A C34A H34C 109.5 .
H34A C34A H34C 109.5 .
H34B C34A H34C 109.5 .
C30 C31B C32B 115.0(16) .
C30 C31B H31C 108.5 .
C32B C31B H31C 108.5 .
C30 C31B H31D 108.5 .
C32B C31B H31D 108.5 .
H31C C31B H31D 107.5 .
C33B C32B C31B 113.4(16) .
C33B C32B H32C 108.9 .
C31B C32B H32C 108.9 .
C33B C32B H32D 108.9 .
C31B C32B H32D 108.9 .
H32C C32B H32D 107.7 .
C34B C33B C32B 112.6(16) .
C34B C33B H33C 109.1 .
C32B C33B H33C 109.1 .
C34B C33B H33D 109.1 .
C32B C33B H33D 109.1 .
H33C C33B H33D 107.8 .
C33B C34B H34D 109.5 .
C33B C34B H34E 109.5 .
H34D C34B H34E 109.5 .
C33B C34B H34F 109.5 .
H34D C34B H34F 109.5 .
H34E C34B H34F 109.5 .
C30 C31C C32C 110.0(8) .
C30 C31C H31E 109.7 .
C32C C31C H31E 109.7 .
C30 C31C H31F 109.7 .
C32C C31C H31F 109.7 .
H31E C31C H31F 108.2 .
C33C C32C C31C 113.5(11) .
C33C C32C H32E 108.9 .
C31C C32C H32E 108.9 .
C33C C32C H32F 108.9 .
C31C C32C H32F 108.9 .
H32E C32C H32F 107.7 .
C34C C33C C32C 110.2(12) .
C34C C33C H33E 109.6 .
C32C C33C H33E 109.6 .
C34C C33C H33F 109.6 .
C32C C33C H33F 109.6 .
H33E C33C H33F 108.1 .
C33C C34C H34G 109.5 .
C33C C34C H34H 109.5 .
H34G C34C H34H 109.5 .
C33C C34C H34I 109.5 .
H34G C34C H34I 109.5 .
H34H C34C H34I 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 Cl3 2.2689(11) .
Au1 Cl2 2.2777(13) .
Au1 Cl1 2.2813(12) .
Au1 Cl4 2.2907(11) .
S1 C0AA 1.694(4) .
S1 C2AA 1.716(4) .
S2 C0AA 1.708(4) .
S2 C3AA 1.723(4) .
S3 C2AA 1.756(4) .
S3 C15 1.822(5) .
O1 C11 1.203(4) .
O2 C11 1.332(5) .
O2 C12 1.447(5) .
O3 C13 1.201(5) .
O4 C13 1.337(4) .
O4 C14 1.456(5) .
C0AA C4AA 1.454(5) .
C2AA C3AA 1.368(5) .
C3AA S4 1.737(4) .
C4AA C4AA 1.368(8) 2_666
C4AA C5AA 1.500(5) .
C5AA C1AA 1.390(5) .
C5AA C6AA 1.396(5) .
C6AA C7AA 1.390(5) .
C6AA H6AA 0.9500 .
C7AA C8AA 1.396(5) .
C7AA C11 1.497(5) .
C8AA C9AA 1.380(5) .
C8AA H8AA 0.9500 .
C9AA C1AA 1.393(5) .
C9AA C13 1.489(5) .
C1AA H1AA 0.9500 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.506(6) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.518(7) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.521(7) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.516(7) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.533(7) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.507(7) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.520(7) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.520(7) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.522(8) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
S4 C25 1.821(4) .
C25 C26 1.491(7) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.513(7) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C28 C29 1.477(8) .
C28 C27 1.495(8) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C29 C30 1.501(9) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31C 1.456(11) .
C30 C31B 1.456(11) .
C30 C31A 1.456(11) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C30 H30C 0.9900 .
C30 H30D 0.9900 .
C30 H30E 0.9900 .
C30 H30F 0.9900 .
C31A C32A 1.478(9) .
C31A H31A 0.9900 .
C31A H31B 0.9900 .
C32A C33A 1.511(10) .
C32A H32A 0.9900 .
C32A H32B 0.9900 .
C33A C34A 1.506(10) .
C33A H33A 0.9900 .
C33A H33B 0.9900 .
C34A H34A 0.9800 .
C34A H34B 0.9800 .
C34A H34C 0.9800 .
C31B C32B 1.525(10) .
C31B H31C 0.9900 .
C31B H31D 0.9900 .
C32B C33B 1.522(10) .
C32B H32C 0.9900 .
C32B H32D 0.9900 .
C33B C34B 1.520(10) .
C33B H33C 0.9900 .
C33B H33D 0.9900 .
C34B H34D 0.9800 .
C34B H34E 0.9800 .
C34B H34F 0.9800 .
C31C C32C 1.545(9) .
C31C H31E 0.9900 .
C31C H31F 0.9900 .
C32C C33C 1.523(9) .
C32C H32E 0.9900 .
C32C H32F 0.9900 .
C33C C34C 1.503(10) .
C33C H33E 0.9900 .
C33C H33F 0.9900 .
C34C H34G 0.9800 .
C34C H34H 0.9800 .
C34C H34I 0.9800 .
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_4
C2AA S1 C0AA C4AA 179.1(3) . .
C2AA S1 C0AA S2 0.2(2) . .
C3AA S2 C0AA C4AA 179.5(3) . .
C3AA S2 C0AA S1 -1.4(2) . .
C0AA S1 C2AA C3AA 1.6(3) . .
C0AA S1 C2AA S3 -174.0(2) . .
C15 S3 C2AA C3AA 72.7(4) . .
C15 S3 C2AA S1 -112.2(3) . .
S1 C2AA C3AA S2 -2.8(4) . .
S3 C2AA C3AA S2 172.4(2) . .
S1 C2AA C3AA S4 -177.0(2) . .
S3 C2AA C3AA S4 -1.8(5) . .
C0AA S2 C3AA C2AA 2.5(3) . .
C0AA S2 C3AA S4 176.6(3) . .
S1 C0AA C4AA C4AA 14.4(7) . 2_666
S2 C0AA C4AA C4AA -166.7(4) . 2_666
S1 C0AA C4AA C5AA -166.2(3) . .
S2 C0AA C4AA C5AA 12.7(4) . .
C4AA C4AA C5AA C1AA 98.8(6) 2_666 .
C0AA C4AA C5AA C1AA -80.7(4) . .
C4AA C4AA C5AA C6AA -81.5(6) 2_666 .
C0AA C4AA C5AA C6AA 99.1(4) . .
C1AA C5AA C6AA C7AA -0.4(6) . .
C4AA C5AA C6AA C7AA 179.9(3) . .
C5AA C6AA C7AA C8AA 1.9(6) . .
C5AA C6AA C7AA C11 -177.0(3) . .
C6AA C7AA C8AA C9AA -2.2(6) . .
C11 C7AA C8AA C9AA 176.7(3) . .
C7AA C8AA C9AA C1AA 1.0(6) . .
C7AA C8AA C9AA C13 -179.8(4) . .
C6AA C5AA C1AA C9AA -0.9(6) . .
C4AA C5AA C1AA C9AA 178.8(3) . .
C8AA C9AA C1AA C5AA 0.6(6) . .
C13 C9AA C1AA C5AA -178.7(3) . .
C12 O2 C11 O1 0.5(6) . .
C12 O2 C11 C7AA -178.6(3) . .
C6AA C7AA C11 O1 -174.5(4) . .
C8AA C7AA C11 O1 6.6(6) . .
C6AA C7AA C11 O2 4.5(5) . .
C8AA C7AA C11 O2 -174.4(3) . .
C14 O4 C13 O3 -2.5(6) . .
C14 O4 C13 C9AA 179.1(3) . .
C8AA C9AA C13 O3 168.8(4) . .
C1AA C9AA C13 O3 -11.9(6) . .
C8AA C9AA C13 O4 -12.8(5) . .
C1AA C9AA C13 O4 166.5(3) . .
C2AA S3 C15 C16 58.7(4) . .
S3 C15 C16 C17 174.0(3) . .
C15 C16 C17 C18 -177.9(4) . .
C16 C17 C18 C19 178.6(5) . .
C17 C18 C19 C20 176.7(5) . .
C18 C19 C20 C21 177.2(5) . .
C19 C20 C21 C22 -179.8(5) . .
C20 C21 C22 C23 -178.4(5) . .
C21 C22 C23 C24 -179.6(5) . .
C2AA C3AA S4 C25 -160.5(3) . .
S2 C3AA S4 C25 25.8(3) . .
C3AA S4 C25 C26 64.6(4) . .
S4 C25 C26 C27 50.4(6) . .
C29 C28 C27 C26 166.4(6) . .
C25 C26 C27 C28 169.5(5) . .
C27 C28 C29 C30 172.1(6) . .
C28 C29 C30 C31C 166.7(8) . .
C28 C29 C30 C31B 166.7(8) . .
C28 C29 C30 C31A 166.7(8) . .
C29 C30 C31A C32A 165.7(14) . .
C30 C31A C32A C33A 87(3) . .
C31A C32A C33A C34A 42(4) . .
C29 C30 C31B C32B 172(3) . .
C30 C31B C32B C33B -120(4) . .
C31B C32B C33B C34B -116(7) . .
C29 C30 C31C C32C -175.8(10) . .
C30 C31C C32C C33C 169.8(12) . .
C31C C32C C33C C34C -95(2) . .
