#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:31:00 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179688 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/10/7001019.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_7001019
loop_
_publ_author_name
'Perochon, Romain'
'Piekara-Sady, Lydia'
'Jurga, Witold'
'Clérac, Rodolphe'
'Fourmigué, Marc'
_publ_section_title
;
 Amphiphilic paramagnetic neutral gold dithiolene complexes
;
_journal_issue                   16
_journal_name_full               'Dalton Transactions'
_journal_page_first              3052
_journal_page_last               3061
_journal_paper_doi               10.1039/b820819k
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C44 H52 Au1 O4 S4'
_chemical_formula_sum            'C44 H52 Au O4 S4'
_chemical_formula_weight         970.06
_chemical_name_common
bis(1,2-di(4-n-butyloxyphenyl)ethane-1,2-dithiolene)gold
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             2009-01-19T14:17:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                110.519(4)
_cell_angle_beta                 96.237(4)
_cell_angle_gamma                107.257(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3768(5)
_cell_length_b                   13.8350(9)
_cell_length_c                   18.8220(12)
_cell_measurement_reflns_used    6233
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      2.34
_cell_measurement_wavelength     0.71073
_cell_volume                     2121.3(2)
_computing_cell_refinement       'Bruker SMART, 2006'
_computing_data_collection       'Bruker SMART, 2006'
_computing_data_reduction        'Bruker SAINT, 2006'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by SAINT Bruker-AXS'
_diffrn_orient_matrix_UB_11      -0.437923E-1
_diffrn_orient_matrix_UB_12      0.34277E-2
_diffrn_orient_matrix_UB_13      -0.495498E-1
_diffrn_orient_matrix_UB_21      0.437967E-1
_diffrn_orient_matrix_UB_22      -0.549698E-1
_diffrn_orient_matrix_UB_23      -0.299591E-1
_diffrn_orient_matrix_UB_31      -0.968618E-1
_diffrn_orient_matrix_UB_32      -0.617015E-1
_diffrn_orient_matrix_UB_33      -0.76245E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27248
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         2.68
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    3.705
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.615310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             982
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.091
_refine_diff_density_min         -1.245
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         9513
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0215P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0716
_reflns_number_gt                7868
_reflns_number_total             9513
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820819k.txt
_cod_data_source_block           auc4
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7001019
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 -0.217869(17) 0.110378(12) 0.053253(9) 0.01696(5) Uani 1 1 d . . .
S1 S -0.37264(11) -0.04865(8) 0.06019(6) 0.0185(2) Uani 1 1 d . . .
S2 S -0.25287(11) 0.21045(8) 0.17260(6) 0.0200(2) Uani 1 1 d . B .
S3 S -0.05016(11) 0.26815(8) 0.04945(6) 0.0186(2) Uani 1 1 d . . .
S4 S -0.18740(11) 0.00906(8) -0.06655(6) 0.0199(2) Uani 1 1 d . . .
O1 O -0.6946(3) -0.3396(2) 0.24983(16) 0.0233(7) Uani 1 1 d . . .
O3 O 0.4607(3) 0.5312(2) -0.09994(16) 0.0210(6) Uani 1 1 d . . .
O4 O 0.0521(4) -0.0675(4) -0.38901(19) 0.0575(13) Uani 1 1 d . . .
C1 C -0.4114(4) -0.0017(3) 0.1518(2) 0.0154(8) Uani 1 1 d . B .
C2 C -0.4875(4) -0.0921(3) 0.1752(2) 0.0183(9) Uani 1 1 d . . .
C3 C -0.6198(4) -0.1821(3) 0.1262(2) 0.0164(8) Uani 1 1 d . . .
H3 H -0.6602 -0.1856 0.0776 0.02 Uiso 1 1 calc R . .
C4 C -0.4290(4) -0.0919(3) 0.2470(2) 0.0206(9) Uani 1 1 d . . .
H4 H -0.3403 -0.034 0.2802 0.025 Uiso 1 1 calc R . .
C5 C -0.6914(4) -0.2662(3) 0.1488(2) 0.0202(9) Uani 1 1 d . . .
H5 H -0.7793 -0.3248 0.1155 0.024 Uiso 1 1 calc R . .
C6 C -0.4988(4) -0.1749(3) 0.2698(2) 0.0231(9) Uani 1 1 d . . .
H6 H -0.457 -0.1725 0.3178 0.028 Uiso 1 1 calc R . .
C7 C -0.6330(4) -0.2633(3) 0.2209(2) 0.0184(9) Uani 1 1 d . . .
C8 C -0.8414(5) -0.4241(3) 0.2066(3) 0.0349(12) Uani 1 1 d . . .
H8A H -0.8324 -0.4733 0.1573 0.042 Uiso 1 1 calc R . .
H8B H -0.9145 -0.391 0.1959 0.042 Uiso 1 1 calc R . .
C9 C -0.8947(6) -0.4872(4) 0.2555(3) 0.0453(14) Uani 1 1 d . . .
H9A H -0.8251 -0.5251 0.2613 0.054 Uiso 1 1 calc R . .
H9B H -0.9956 -0.5431 0.2279 0.054 Uiso 1 1 calc R . .
C10 C -0.9035(5) -0.4166(4) 0.3359(3) 0.0451(14) Uani 1 1 d . . .
H10A H -0.9621 -0.3712 0.3307 0.054 Uiso 1 1 calc R . .
H10B H -0.8004 -0.3674 0.3662 0.054 Uiso 1 1 calc R . .
C11 C -0.9774(7) -0.4837(5) 0.3800(3) 0.081(2) Uani 1 1 d . . .
H11A H -0.9802 -0.4345 0.4302 0.122 Uiso 1 1 calc R . .
H11B H -0.9183 -0.5272 0.3868 0.122 Uiso 1 1 calc R . .
H11C H -1.0802 -0.5317 0.3509 0.122 Uiso 1 1 calc R . .
C12 C -0.3665(4) 0.1098(3) 0.1993(2) 0.0193(9) Uani 1 1 d . . .
C23 C -0.0592(4) 0.1085(3) -0.0890(2) 0.0179(9) Uani 1 1 d . . .
C24 C -0.0319(4) 0.0618(3) -0.1683(2) 0.0170(9) Uani 1 1 d . . .
C25 C -0.0101(4) -0.0393(3) -0.1949(2) 0.0205(9) Uani 1 1 d . A .
H25 H -0.0127 -0.0772 -0.1625 0.025 Uiso 1 1 calc R . .
C26 C -0.0290(4) 0.1172(3) -0.2185(2) 0.0226(9) Uani 1 1 d . A .
H26 H -0.0459 0.1837 -0.2023 0.027 Uiso 1 1 calc R . .
C27 C -0.0013(4) 0.0737(4) -0.2919(2) 0.0270(10) Uani 1 1 d . . .
H27 H 0.0021 0.1115 -0.3243 0.032 Uiso 1 1 calc R A .
C28 C 0.0155(4) -0.0846(3) -0.2692(2) 0.0254(10) Uani 1 1 d . . .
H28 H 0.0284 -0.1525 -0.2865 0.03 Uiso 1 1 calc R A .
C29 C 0.0214(4) -0.0273(4) -0.3169(2) 0.0264(10) Uani 1 1 d . A .
C34 C 0.0034(4) 0.2176(3) -0.0388(2) 0.0179(9) Uani 1 1 d . . .
C35 C 0.1244(4) 0.3028(3) -0.0517(2) 0.0172(9) Uani 1 1 d . . .
C36 C 0.2502(4) 0.2816(3) -0.0797(2) 0.0189(9) Uani 1 1 d . . .
H36 H 0.2598 0.2136 -0.0883 0.023 Uiso 1 1 calc R . .
C37 C 0.1178(4) 0.4075(3) -0.0374(2) 0.0185(9) Uani 1 1 d . . .
H37 H 0.0381 0.4247 -0.0171 0.022 Uiso 1 1 calc R . .
C38 C 0.2263(4) 0.4867(3) -0.0524(2) 0.0187(9) Uani 1 1 d . . .
H38 H 0.2178 0.555 -0.0434 0.022 Uiso 1 1 calc R . .
C39 C 0.3594(4) 0.3591(3) -0.0946(2) 0.0217(9) Uani 1 1 d . . .
H39 H 0.4406 0.3426 -0.1136 0.026 Uiso 1 1 calc R . .
C40 C 0.3490(4) 0.4621(3) -0.0814(2) 0.0179(9) Uani 1 1 d . . .
C41 C 0.4497(4) 0.6366(3) -0.0919(2) 0.0208(9) Uani 1 1 d . . .
H41A H 0.4568 0.6806 -0.0377 0.025 Uiso 1 1 calc R . .
H41B H 0.3517 0.6251 -0.1229 0.025 Uiso 1 1 calc R . .
C42 C 0.5798(4) 0.6958(3) -0.1196(2) 0.0233(9) Uani 1 1 d . . .
H42A H 0.6765 0.7044 -0.0891 0.028 Uiso 1 1 calc R . .
H42B H 0.5789 0.7692 -0.1102 0.028 Uiso 1 1 calc R . .
C43 C 0.5716(5) 0.6355(3) -0.2068(2) 0.0282(10) Uani 1 1 d . . .
H43A H 0.5765 0.5631 -0.2162 0.034 Uiso 1 1 calc R . .
H43B H 0.4739 0.6249 -0.2375 0.034 Uiso 1 1 calc R . .
C44 C 0.7023(5) 0.6999(3) -0.2332(3) 0.0316(11) Uani 1 1 d . . .
H44A H 0.6926 0.66 -0.2878 0.047 Uiso 1 1 calc R . .
H44B H 0.7992 0.7088 -0.2039 0.047 Uiso 1 1 calc R . .
H44C H 0.6972 0.7713 -0.2245 0.047 Uiso 1 1 calc R . .
C30 C 0.0690(10) -0.1547(7) -0.4231(5) 0.032(2) Uani 0.529(6) 1 d P A 1
H30A H -0.0267 -0.2151 -0.4339 0.039 Uiso 0.529(6) 1 calc PR A 1
H30B H 0.1466 -0.1621 -0.389 0.039 Uiso 0.529(6) 1 calc PR A 1
C31 C 0.1163(10) -0.1652(8) -0.4995(5) 0.038(3) Uani 0.529(6) 1 d P A 1
H31A H 0.1174 -0.2391 -0.5254 0.046 Uiso 0.529(6) 1 calc PR A 1
H31B H 0.0396 -0.1564 -0.5331 0.046 Uiso 0.529(6) 1 calc PR A 1
C32 C 0.2722(11) -0.0819(9) -0.4898(5) 0.036(3) Uani 0.529(6) 1 d PD A 1
H32A H 0.3479 -0.0858 -0.4525 0.044 Uiso 0.529(6) 1 calc PR A 1
H32B H 0.2685 -0.0081 -0.4687 0.044 Uiso 0.529(6) 1 calc PR A 1
C33 C 0.323(3) -0.1011(19) -0.5662(10) 0.086(8) Uani 0.529(6) 1 d PD A 1
H33A H 0.4236 -0.0477 -0.5565 0.128 Uiso 0.529(6) 1 calc PR A 1
H33B H 0.2517 -0.0934 -0.6025 0.128 Uiso 0.529(6) 1 calc PR A 1
H33C H 0.3263 -0.1742 -0.5877 0.128 Uiso 0.529(6) 1 calc PR A 1
C30A C 0.1019(11) -0.0255(7) -0.4325(5) 0.029(3) Uani 0.471(6) 1 d P A 2
H30C H 0.1706 0.05 -0.4011 0.035 Uiso 0.471(6) 1 calc PR A 2
H30D H 0.0166 -0.0224 -0.4647 0.035 Uiso 0.471(6) 1 calc PR A 2
C31A C 0.1883(12) -0.0850(8) -0.4864(6) 0.026(3) Uani 0.471(6) 1 d P A 2
H31C H 0.2678 -0.0952 -0.4554 0.032 Uiso 0.471(6) 1 calc PR A 2
H31D H 0.1175 -0.1575 -0.5228 0.032 Uiso 0.471(6) 1 calc PR A 2
C32A C 0.2608(10) -0.0196(7) -0.5314(5) 0.028(2) Uani 0.471(6) 1 d PD A 2
H32C H 0.1843 -0.0007 -0.5571 0.033 Uiso 0.471(6) 1 calc PR A 2
H32D H 0.3426 0.0485 -0.4959 0.033 Uiso 0.471(6) 1 calc PR A 2
C33A C 0.324(2) -0.0882(13) -0.5907(10) 0.031(4) Uani 0.471(6) 1 d PD A 2
H33D H 0.3684 -0.048 -0.6202 0.047 Uiso 0.471(6) 1 calc PR A 2
H33E H 0.2425 -0.1558 -0.6252 0.047 Uiso 0.471(6) 1 calc PR A 2
H33F H 0.4013 -0.105 -0.5647 0.047 Uiso 0.471(6) 1 calc PR A 2
C18 C -0.4742(4) 0.2517(3) 0.4194(2) 0.028(3) Uani 0.501(5) 1 d PG B 3
C16 C -0.3290(5) 0.2982(4) 0.4091(3) 0.029(2) Uiso 0.501(5) 1 d PG B 3
H16 H -0.2563 0.3605 0.4495 0.034 Uiso 0.501(5) 1 calc PR B 3
C15 C -0.2924(6) 0.2516(5) 0.3384(3) 0.027(2) Uiso 0.501(5) 1 d PG B 3
H15 H -0.1952 0.2827 0.3315 0.032 Uiso 0.501(5) 1 calc PR B 3
C13 C -0.4010(7) 0.1584(5) 0.2781(3) 0.016(3) Uiso 0.501(5) 1 d PG B 3
C14 C -0.5463(7) 0.1119(5) 0.2884(3) 0.021(3) Uiso 0.501(5) 1 d PG B 3
H14 H -0.6189 0.0495 0.2481 0.026 Uiso 0.501(5) 1 calc PR B 3
C17 C -0.5829(5) 0.1585(4) 0.3591(2) 0.023(2) Uiso 0.501(5) 1 d PG B 3
H17 H -0.68 0.1273 0.366 0.028 Uiso 0.501(5) 1 calc PR B 3
O2 O -0.4893(5) 0.3099(3) 0.4945(2) 0.0312(19) Uani 0.501(5) 1 d PG B 3
C19 C -0.6353(5) 0.2634(4) 0.5103(3) 0.027(2) Uani 0.501(5) 1 d PG B 3
H19A H -0.6555 0.187 0.5025 0.032 Uiso 0.501(5) 1 calc PR B 3
H19B H -0.7178 0.2663 0.4762 0.032 Uiso 0.501(5) 1 calc PR B 3
C20 C -0.6222(7) 0.3351(5) 0.5968(3) 0.023(3) Uani 0.501(5) 1 d PG B 3
H20A H -0.5285 0.3417 0.6288 0.028 Uiso 0.501(5) 1 calc PR B 3
H20B H -0.6149 0.4088 0.6019 0.028 Uiso 0.501(5) 1 calc PR B 3
C21 C -0.7578(9) 0.2875(7) 0.6272(6) 0.026(2) Uani 0.501(5) 1 d P B 3
H21A H -0.7699 0.2119 0.6188 0.031 Uiso 0.501(5) 1 calc PR B 3
H21B H -0.8508 0.2861 0.598 0.031 Uiso 0.501(5) 1 calc PR B 3
C22 C -0.7365(19) 0.3555(13) 0.7148(6) 0.028(3) Uani 0.501(5) 1 d P B 3
H22A H -0.8247 0.3234 0.7317 0.043 Uiso 0.501(5) 1 calc PR B 3
H22B H -0.7254 0.4302 0.7232 0.043 Uiso 0.501(5) 1 calc PR B 3
H22C H -0.6462 0.3552 0.744 0.043 Uiso 0.501(5) 1 calc PR B 3
C18A C -0.5223(4) 0.2479(3) 0.4037(2) 0.027(3) Uani 0.499(5) 1 d PG B 4
C16A C -0.3789(5) 0.3028(4) 0.3954(3) 0.0215(19) Uiso 0.499(5) 1 d PG B 4
H16A H -0.316 0.371 0.4342 0.026 Uiso 0.499(5) 1 calc PR B 4
C15A C -0.3296(6) 0.2559(5) 0.3290(3) 0.021(2) Uiso 0.499(5) 1 d PG B 4
H15A H -0.2337 0.2927 0.3234 0.025 Uiso 0.499(5) 1 calc PR B 4
C13A C -0.4236(7) 0.1540(5) 0.2709(3) 0.018(3) Uiso 0.499(5) 1 d PG B 4
C14A C -0.5669(7) 0.0990(5) 0.2793(3) 0.023(3) Uiso 0.499(5) 1 d PG B 4
H14A H -0.6298 0.0308 0.2404 0.027 Uiso 0.499(5) 1 calc PR B 4
C17A C -0.6163(6) 0.1460(4) 0.3457(3) 0.025(2) Uiso 0.499(5) 1 d PG B 4
H17A H -0.7122 0.1092 0.3512 0.03 Uiso 0.499(5) 1 calc PR B 4
O2A O -0.5914(4) 0.2812(3) 0.4646(2) 0.0312(19) Uani 0.499(5) 1 d PG B 4
C19A C -0.5201(5) 0.3929(3) 0.5209(2) 0.030(2) Uani 0.499(5) 1 d PG B 4
H19C H -0.5185 0.4439 0.4962 0.036 Uiso 0.499(5) 1 calc PR B 4
H19D H -0.4151 0.4067 0.545 0.036 Uiso 0.499(5) 1 calc PR B 4
C20A C -0.6158(7) 0.4077(4) 0.5822(3) 0.028(2) Uani 0.499(5) 1 d PG B 4
H20C H -0.5728 0.4837 0.6204 0.034 Uiso 0.499(5) 1 calc PR B 4
H20D H -0.7197 0.3941 0.5569 0.034 Uiso 0.499(5) 1 calc PR B 4
C21A C -0.6218(14) 0.3309(11) 0.6246(6) 0.030(3) Uani 0.499(5) 1 d P B 4
H21C H -0.5192 0.3489 0.6542 0.036 Uiso 0.499(5) 1 calc PR B 4
H21D H -0.6565 0.2551 0.5864 0.036 Uiso 0.499(5) 1 calc PR B 4
C22A C -0.7329(19) 0.3409(14) 0.6816(6) 0.033(3) Uani 0.499(5) 1 d P B 4
H22D H -0.7333 0.2918 0.7071 0.05 Uiso 0.499(5) 1 calc PR B 4
H22E H -0.835 0.3215 0.6523 0.05 Uiso 0.499(5) 1 calc PR B 4
H22F H -0.6979 0.4156 0.72 0.05 Uiso 0.499(5) 1 calc PR B 4
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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
S4 Au1 S1 90.83(3) . . ?
S4 Au1 S2 179.03(4) . . ?
S1 Au1 S2 88.56(3) . . ?
S4 Au1 S3 88.95(3) . . ?
S1 Au1 S3 176.59(4) . . ?
S2 Au1 S3 91.71(3) . . ?
C1 S1 Au1 103.61(12) . . ?
C12 S2 Au1 104.14(13) . . ?
C34 S3 Au1 103.16(13) . . ?
C23 S4 Au1 103.51(13) . . ?
C7 O1 C8 117.6(3) . . ?
C40 O3 C41 117.7(3) . . ?
C30 O4 C30A 95.1(6) . . ?
C30 O4 C29 129.4(6) . . ?
C30A O4 C29 134.0(6) . . ?
C12 C1 C2 124.1(3) . . ?
C12 C1 S1 122.6(3) . . ?
C2 C1 S1 113.2(3) . . ?
C3 C2 C4 117.1(4) . . ?
C3 C2 C1 121.6(4) . . ?
C4 C2 C1 121.2(3) . . ?
C5 C3 C2 121.3(4) . . ?
C6 C4 C2 122.0(4) . . ?
C7 C5 C3 120.6(3) . . ?
C4 C6 C7 120.2(4) . . ?
O1 C7 C5 125.8(3) . . ?
O1 C7 C6 115.4(4) . . ?
C5 C7 C6 118.8(4) . . ?
O1 C8 C9 107.6(4) . . ?
C8 C9 C10 114.4(4) . . ?
C9 C10 C11 113.4(4) . . ?
C1 C12 C13 126.3(4) . . ?
C1 C12 C13A 123.9(4) . . ?
C13 C12 C13A 8.2(4) . . ?
C1 C12 S2 120.8(3) . . ?
C13 C12 S2 112.9(3) . . ?
C13A C12 S2 114.9(3) . . ?
C34 C23 C24 125.0(3) . . ?
C34 C23 S4 122.2(3) . . ?
C24 C23 S4 112.7(3) . . ?
C25 C24 C26 118.4(4) . . ?
C25 C24 C23 120.4(4) . . ?
C26 C24 C23 121.2(3) . . ?
C24 C25 C28 121.2(4) . . ?
C27 C26 C24 120.8(4) . . ?
C26 C27 C29 119.7(4) . . ?
C29 C28 C25 119.3(4) . . ?
O4 C29 C28 120.7(4) . . ?
O4 C29 C27 118.7(5) . . ?
C28 C29 C27 120.6(4) . . ?
C23 C34 C35 124.1(3) . . ?
C23 C34 S3 122.0(3) . . ?
C35 C34 S3 113.9(3) . . ?
C37 C35 C36 117.0(3) . . ?
C37 C35 C34 121.4(3) . . ?
C36 C35 C34 121.5(3) . . ?
C39 C36 C35 121.6(4) . . ?
C38 C37 C35 122.2(3) . . ?
C37 C38 C40 119.2(4) . . ?
C36 C39 C40 120.5(3) . . ?
O3 C40 C39 115.6(3) . . ?
O3 C40 C38 125.0(4) . . ?
C39 C40 C38 119.4(3) . . ?
O3 C41 C42 108.2(3) . . ?
C41 C42 C43 113.6(3) . . ?
C44 C43 C42 112.0(3) . . ?
O4 C30 C31 113.8(8) . . ?
C32 C31 C30 114.1(7) . . ?
C31 C32 C33 112.9(11) . . ?
O4 C30A C31A 115.3(8) . . ?
C32A C31A C30A 111.2(8) . . ?
C33A C32A C31A 108.8(10) . . ?
C16 C18 C17 120 . . ?
C16 C18 O2 111.7 . . ?
C17 C18 O2 128.3 . . ?
C15 C16 C18 120 . . ?
C16 C15 C13 120 . . ?
C15 C13 C14 120 . . ?
C15 C13 C12 120.9(4) . . ?
C14 C13 C12 119.0(4) . . ?
C17 C14 C13 120 . . ?
C14 C17 C18 120 . . ?
C18 O2 C19 114.7 . . ?
O2 C19 C20 105.8 . . ?
C21 C20 C19 112.8(4) . . ?
C20 C21 C22 111.8(8) . . ?
O2A C18A C16A 128.5 . . ?
O2A C18A C17A 111.5 . . ?
C16A C18A C17A 120 . . ?
C18A C16A C15A 120 . . ?
C13A C15A C16A 120 . . ?
C15A C13A C14A 120 . . ?
C15A C13A C12 117.4(3) . . ?
C14A C13A C12 122.5(3) . . ?
C17A C14A C13A 120 . . ?
C14A C17A C18A 120 . . ?
C18A O2A C19A 117 . . ?
O2A C19A C20A 106.7 . . ?
C21A C20A C19A 113.4(5) . . ?
C20A C21A C22A 111.9(10) . . ?
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 S4 2.3006(10) . ?
Au1 S1 2.3048(10) . ?
Au1 S2 2.3066(10) . ?
Au1 S3 2.3109(9) . ?
S1 C1 1.738(4) . ?
S2 C12 1.747(4) . ?
S3 C34 1.753(4) . ?
S4 C23 1.748(4) . ?
O1 C7 1.362(4) . ?
O1 C8 1.434(5) . ?
O3 C40 1.360(4) . ?
O3 C41 1.449(5) . ?
O4 C30 1.219(9) . ?
O4 C30A 1.218(9) . ?
O4 C29 1.373(5) . ?
C1 C12 1.387(5) . ?
C1 C2 1.480(5) . ?
C2 C3 1.403(5) . ?
C2 C4 1.402(5) . ?
C3 C5 1.390(5) . ?
C4 C6 1.375(5) . ?
C5 C7 1.389(6) . ?
C6 C7 1.405(5) . ?
C8 C9 1.505(6) . ?
C9 C10 1.513(6) . ?
C10 C11 1.522(6) . ?
C12 C13 1.513(5) . ?
C12 C13A 1.500(5) . ?
C23 C34 1.367(5) . ?
C23 C24 1.488(5) . ?
C24 C25 1.396(5) . ?
C24 C26 1.408(6) . ?
C25 C28 1.399(5) . ?
C26 C27 1.387(5) . ?
C27 C29 1.399(6) . ?
C28 C29 1.386(6) . ?
C34 C35 1.485(5) . ?
C35 C37 1.399(5) . ?
C35 C36 1.409(5) . ?
C36 C39 1.378(5) . ?
C37 C38 1.390(5) . ?
C38 C40 1.405(5) . ?
C39 C40 1.393(5) . ?
C41 C42 1.510(5) . ?
C42 C43 1.539(5) . ?
C43 C44 1.529(5) . ?
C30 C31 1.522(11) . ?
C31 C32 1.514(12) . ?
C32 C33 1.524(13) . ?
C30A C31A 1.533(12) . ?
C31A C32A 1.515(14) . ?
C32A C33A 1.494(13) . ?
C18 C16 1.39 . ?
C18 C17 1.39 . ?
C18 O2 1.4058 . ?
C16 C15 1.39 . ?
C15 C13 1.39 . ?
C13 C14 1.39 . ?
C14 C17 1.39 . ?
O2 C19 1.4414 . ?
C19 C20 1.5502 . ?
C20 C21 1.517(9) . ?
C21 C22 1.541(12) . ?
C18A O2A 1.3833 . ?
C18A C16A 1.39 . ?
C18A C17A 1.39 . ?
C16A C15A 1.39 . ?
C15A C13A 1.39 . ?
C13A C14A 1.39 . ?
C14A C17A 1.39 . ?
O2A C19A 1.4292 . ?
C19A C20A 1.5324 . ?
C20A C21A 1.529(12) . ?
C21A C22A 1.574(16) . ?
