#------------------------------------------------------------------------------
#$Date: 2024-08-05 20:53:22 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293731 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/19/1571959.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_1571959
loop_
_publ_author_name
'Kharraz, Haia'
'Alemany, Pere'
'Canadell, Enric'
'Le Gal, Yann'
'Roisnel, Thierry'
'Cui, Hengbo'
'Kim, Kee Hoon'
'Fourmigué, Marc'
'Lorcy, Dominique'
_publ_section_title
;
 Mixed-ligand, radical, gold bis(dithiolene) complexes: from
 single-component conductors to controllable NIR-II absorbers.
;
_journal_issue                   29
_journal_name_full               'Chemical science'
_journal_page_first              11604
_journal_page_last               11616
_journal_paper_doi               10.1039/d4sc03238a
_journal_volume                  15
_journal_year                    2024
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C16 H36 N, C9 H7 Au N3 S6'
_chemical_formula_sum            'C25 H43 Au N4 S6'
_chemical_formula_weight         788.96
_chemical_name_common            (Bu4N)[Au(pzdt)(Et-thiazdt)]
_chemical_name_systematic
Tetrabutylammonium,(pyrazine-2,3-dithiolate)(N-Ethyl-thiazoline-2-one-4,5-dithiolate)aurate
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2024-04-16 deposited with the CCDC.	2024-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.327(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.4897(19)
_cell_length_b                   12.2891(13)
_cell_length_c                   26.698(2)
_cell_measurement_reflns_used    9728
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4805
_cell_measurement_theta_min      2.6617
_cell_measurement_wavelength     0.710730
_cell_volume                     6417.5(10)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2021)'
_computing_structure_refinement  'SHELXL-2019_2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CMOS-PHOTON70
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      -0.0168686
_diffrn_orient_matrix_UB_12      0.0731112
_diffrn_orient_matrix_UB_13      0.0069930
_diffrn_orient_matrix_UB_21      -0.0459420
_diffrn_orient_matrix_UB_22      -0.0166775
_diffrn_orient_matrix_UB_23      -0.0250313
_diffrn_orient_matrix_UB_31      -0.0147839
_diffrn_orient_matrix_UB_32      -0.0315941
_diffrn_orient_matrix_UB_33      0.0293956
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            98440
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_min         2.152
_diffrn_source_current           1.00
_diffrn_source_power             50.0
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    4.997
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_description       prism
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.035
_refine_diff_density_max         1.677
_refine_diff_density_min         -1.171
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         14669
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0142P)²+8.5926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0494
_refine_ls_wR_factor_ref         0.0519
_reflns_number_gt                12559
_reflns_number_total             14669
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4sc03238a2.cif
_cod_data_source_block           HK149_3
_cod_depositor_comments
'Adding full bibliography for 1571955--1571959.cif.'
_cod_original_cell_volume        6417.4(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1571959
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.61271(2) 0.11122(2) 0.18086(2) 0.02341(3) Uani 1 1 d . . . . .
S1 S 0.52055(4) 0.22869(6) 0.15935(3) 0.02992(16) Uani 1 1 d . . . . .
S2 S 0.65572(4) 0.19541(7) 0.26107(3) 0.03708(19) Uani 1 1 d . . . . .
S3 S 0.56793(4) 0.03663(7) 0.09836(3) 0.03280(18) Uani 1 1 d . . . . .
S4 S 0.70345(4) -0.01262(6) 0.20258(3) 0.02979(16) Uani 1 1 d . . . . .
S5 S 0.72389(4) -0.20424(7) 0.13300(3) 0.03051(17) Uani 1 1 d . . . . .
S6 S 0.66769(4) -0.32983(7) 0.03247(3) 0.03456(18) Uani 1 1 d . . . . .
C1 C 0.53960(16) 0.3166(3) 0.21332(12) 0.0292(7) Uani 1 1 d . . . . .
N2 N 0.49604(14) 0.3983(2) 0.21054(11) 0.0370(7) Uani 1 1 d . . . . .
C3 C 0.50821(18) 0.4636(3) 0.25265(15) 0.0417(8) Uani 1 1 d . . . . .
H3 H 0.478230 0.522781 0.252210 0.050 Uiso 1 1 calc R U . . .
C4 C 0.5633(2) 0.4466(3) 0.29655(15) 0.0456(9) Uani 1 1 d . . . . .
H4 H 0.569422 0.493448 0.325886 0.055 Uiso 1 1 calc R U . . .
N5 N 0.60851(16) 0.3663(3) 0.29929(11) 0.0433(7) Uani 1 1 d . . . . .
C6 C 0.59704(16) 0.3010(3) 0.25785(12) 0.0322(7) Uani 1 1 d . . . . .
C7 C 0.68066(15) -0.0899(2) 0.14502(11) 0.0257(6) Uani 1 1 d . . . . .
C8 C 0.62538(15) -0.0700(2) 0.10323(11) 0.0237(6) Uani 1 1 d . . . . .
N9 N 0.61736(12) -0.14509(19) 0.06250(9) 0.0235(5) Uani 1 1 d . . . . .
C10 C 0.55704(15) -0.1444(2) 0.01619(11) 0.0264(6) Uani 1 1 d . . . . .
H10A H 0.567206 -0.184404 -0.012808 0.032 Uiso 1 1 calc R U . . .
H10B H 0.545210 -0.068529 0.004570 0.032 Uiso 1 1 calc R U . . .
C11 C 0.49715(16) -0.1973(3) 0.02893(13) 0.0355(7) Uani 1 1 d . . . . .
H11A H 0.505778 -0.275510 0.034498 0.053 Uiso 1 1 calc R U . . .
H11B H 0.455460 -0.186163 -0.000299 0.053 Uiso 1 1 calc R U . . .
H11C H 0.491448 -0.164613 0.060839 0.053 Uiso 1 1 calc R U . . .
C12 C 0.66498(15) -0.2250(2) 0.07194(11) 0.0258(6) Uani 1 1 d . . . . .
Au2 Au 0.88963(2) 0.59106(2) 0.32545(2) 0.02076(3) Uani 1 1 d . . . . .
S11 S 0.84528(4) 0.67742(7) 0.24584(3) 0.03175(17) Uani 1 1 d . . . . .
S12 S 0.98146(4) 0.70861(6) 0.34656(3) 0.02970(16) Uani 1 1 d . . . . .
S13 S 0.79746(4) 0.47036(6) 0.30497(3) 0.02607(15) Uani 1 1 d . . . . .
S14 S 0.93705(4) 0.51154(6) 0.40691(3) 0.03014(17) Uani 1 1 d . . . . .
S15 S 0.77633(4) 0.27950(6) 0.37415(3) 0.02599(15) Uani 1 1 d . . . . .
S16 S 0.83032(4) 0.15247(6) 0.47375(3) 0.03184(17) Uani 1 1 d . . . . .
C21 C 0.90405(16) 0.7828(2) 0.24923(12) 0.0283(6) Uani 1 1 d . . . . .
N22 N 0.89152(15) 0.8501(2) 0.20816(11) 0.0417(7) Uani 1 1 d . . . . .
C23 C 0.93606(19) 0.9313(3) 0.21132(15) 0.0441(9) Uani 1 1 d . . . . .
H23 H 0.929026 0.979754 0.182477 0.053 Uiso 1 1 calc R U . . .
C24 C 0.99124(17) 0.9472(3) 0.25439(13) 0.0347(7) Uani 1 1 d . . . . .
H24 H 1.020715 1.007207 0.254973 0.042 Uiso 1 1 calc R U . . .
N25 N 1.00482(13) 0.8802(2) 0.29591(11) 0.0308(6) Uani 1 1 d . . . . .
C26 C 0.96205(15) 0.7980(2) 0.29322(11) 0.0256(6) Uani 1 1 d . . . . .
C27 C 0.82169(15) 0.3913(2) 0.36193(11) 0.0234(6) Uani 1 1 d . . . . .
C28 C 0.87750(14) 0.4079(2) 0.40288(11) 0.0215(6) Uani 1 1 d . . . . .
N29 N 0.88554(12) 0.33295(19) 0.44347(9) 0.0218(5) Uani 1 1 d . . . . .
C30 C 0.94537(14) 0.3329(2) 0.49034(11) 0.0251(6) Uani 1 1 d . . . . .
H30A H 0.933766 0.295155 0.519313 0.030 Uiso 1 1 calc R U . . .
H30B H 0.957933 0.408889 0.501464 0.030 Uiso 1 1 calc R U . . .
C31 C 1.00549(16) 0.2770(3) 0.47973(13) 0.0348(7) Uani 1 1 d . . . . .
H31A H 0.994421 0.200166 0.471531 0.052 Uiso 1 1 calc R U . . .
H31B H 1.045476 0.282311 0.510846 0.052 Uiso 1 1 calc R U . . .
H31C H 1.015592 0.312065 0.449921 0.052 Uiso 1 1 calc R U . . .
C32 C 0.83609(14) 0.2560(2) 0.43466(10) 0.0224(6) Uani 1 1 d . . . . .
N41 N 0.28317(12) 0.3097(2) 0.13320(9) 0.0243(5) Uani 1 1 d . . . . .
C42 C 0.25979(16) 0.2019(3) 0.10642(12) 0.0306(7) Uani 1 1 d . . . . .
H42A H 0.219451 0.215151 0.075653 0.037 Uiso 1 1 calc R U . . .
H42B H 0.244874 0.154703 0.131009 0.037 Uiso 1 1 calc R U . . .
C43 C 0.31316(17) 0.1404(3) 0.08803(13) 0.0320(7) Uani 1 1 d . . . . .
H43A H 0.319115 0.176411 0.056501 0.038 Uiso 1 1 calc R U . . .
H43B H 0.357612 0.142234 0.115905 0.038 Uiso 1 1 calc R U . . .
C44 C 0.29144(19) 0.0234(3) 0.07519(14) 0.0383(8) Uani 1 1 d . . . . .
H44A H 0.293424 -0.015122 0.108177 0.046 Uiso 1 1 calc R U . . .
H44B H 0.243316 0.022421 0.052710 0.046 Uiso 1 1 calc R U . . .
C45 C 0.3347(2) -0.0378(3) 0.04758(16) 0.0478(9) Uani 1 1 d . . . . .
H45A H 0.330146 -0.003847 0.013495 0.072 Uiso 1 1 calc R U . . .
H45B H 0.319309 -0.113614 0.042278 0.072 Uiso 1 1 calc R U . . .
H45C H 0.382684 -0.035699 0.069054 0.072 Uiso 1 1 calc R U . . .
C46 C 0.34187(16) 0.2952(3) 0.18317(12) 0.0306(7) Uani 1 1 d . . . . .
H46A H 0.383676 0.278950 0.173207 0.037 Uiso 1 1 calc R U . . .
H46B H 0.349446 0.365435 0.202169 0.037 Uiso 1 1 calc R U . . .
C47 C 0.33387(18) 0.2084(3) 0.22055(13) 0.0394(8) Uani 1 1 d . . . . .
H47A H 0.331090 0.136206 0.203621 0.047 Uiso 1 1 calc R U . . .
H47B H 0.290932 0.220536 0.229569 0.047 Uiso 1 1 calc R U . . .
C48 C 0.3940(2) 0.2107(3) 0.27009(14) 0.0530(10) Uani 1 1 d . . . . .
H48A H 0.436799 0.200683 0.260570 0.064 Uiso 1 1 calc R U . . .
H48B H 0.396118 0.282920 0.286898 0.064 Uiso 1 1 calc R U . . .
C49 C 0.3898(3) 0.1243(4) 0.30876(18) 0.0822(18) Uani 1 1 d . . . . .
H49A H 0.346864 0.132266 0.317491 0.123 Uiso 1 1 calc R U . . .
H49B H 0.428444 0.132016 0.340690 0.123 Uiso 1 1 calc R U . . .
H49C H 0.391363 0.052379 0.293339 0.123 Uiso 1 1 calc R U . . .
C50A C 0.30739(16) 0.3822(3) 0.09610(13) 0.0315(7) Uani 0.509(16) 1 d . . P A 1
H50A H 0.346111 0.345505 0.088082 0.038 Uiso 0.509(16) 1 calc R U P A 1
H50B H 0.269858 0.388188 0.062789 0.038 Uiso 0.509(16) 1 calc R U P A 1
C51A C 0.32966(19) 0.4951(3) 0.11504(16) 0.0431(6) Uani 0.509(16) 1 d . . P A 1
H51A H 0.365845 0.491394 0.149181 0.052 Uiso 0.509(16) 1 calc R U P A 1
H51B H 0.290479 0.535928 0.120131 0.052 Uiso 0.509(16) 1 calc R U P A 1
C52A C 0.35669(19) 0.5533(3) 0.07524(16) 0.0431(6) Uani 0.509(16) 1 d . . P A 1
H52A H 0.318584 0.573465 0.043953 0.052 Uiso 0.509(16) 1 calc R U P A 1
H52B H 0.388766 0.505875 0.063992 0.052 Uiso 0.509(16) 1 calc R U P A 1
C53A C 0.3953(6) 0.6603(7) 0.1037(5) 0.0431(6) Uani 0.509(16) 1 d . . P A 1
H53A H 0.413682 0.700754 0.079281 0.065 Uiso 0.509(16) 1 calc R U P A 1
H53B H 0.362944 0.706445 0.114635 0.065 Uiso 0.509(16) 1 calc R U P A 1
H53C H 0.432790 0.639179 0.134578 0.065 Uiso 0.509(16) 1 calc R U P A 1
C50B C 0.30739(16) 0.3822(3) 0.09610(13) 0.0315(7) Uani 0.491(16) 1 d . . P A 2
H50C H 0.346111 0.345505 0.088082 0.038 Uiso 0.491(16) 1 calc R U P A 2
H50D H 0.269858 0.388188 0.062789 0.038 Uiso 0.491(16) 1 calc R U P A 2
C51B C 0.32966(19) 0.4951(3) 0.11504(16) 0.0431(6) Uani 0.491(16) 1 d . . P A 2
H51C H 0.365845 0.491394 0.149181 0.052 Uiso 0.491(16) 1 calc R U P A 2
H51D H 0.290479 0.535928 0.120131 0.052 Uiso 0.491(16) 1 calc R U P A 2
C52B C 0.35669(19) 0.5533(3) 0.07524(16) 0.0431(6) Uani 0.491(16) 1 d . . P A 2
H52C H 0.397705 0.513451 0.073006 0.052 Uiso 0.491(16) 1 calc R U P A 2
H52D H 0.321760 0.546661 0.040600 0.052 Uiso 0.491(16) 1 calc R U P A 2
C53B C 0.3748(6) 0.6667(6) 0.0833(5) 0.0431(6) Uani 0.491(16) 1 d . . P A 2
H53D H 0.391314 0.692879 0.054605 0.065 Uiso 0.491(16) 1 calc R U P A 2
H53E H 0.334536 0.708878 0.084153 0.065 Uiso 0.491(16) 1 calc R U P A 2
H53F H 0.410876 0.675495 0.116728 0.065 Uiso 0.491(16) 1 calc R U P A 2
C54 C 0.22372(15) 0.3616(3) 0.14786(12) 0.0289(7) Uani 1 1 d . . . . .
H54A H 0.212568 0.314803 0.174379 0.035 Uiso 1 1 calc R U . . .
H54B H 0.239191 0.432637 0.164695 0.035 Uiso 1 1 calc R U . . .
C55 C 0.15901(16) 0.3799(2) 0.10341(12) 0.0285(6) Uani 1 1 d . . . . .
H55A H 0.135317 0.309585 0.092818 0.034 Uiso 1 1 calc R U . . .
H55B H 0.170565 0.410308 0.072771 0.034 Uiso 1 1 calc R U . . .
C56 C 0.11220(16) 0.4577(3) 0.12030(13) 0.0325(7) Uani 1 1 d . . . . .
H56A H 0.134017 0.530338 0.126718 0.039 Uiso 1 1 calc R U . . .
H56B H 0.106003 0.431801 0.153699 0.039 Uiso 1 1 calc R U . . .
C57 C 0.04266(17) 0.4681(3) 0.07956(14) 0.0395(8) Uani 1 1 d . . . . .
H57A H 0.048279 0.497603 0.046994 0.059 Uiso 1 1 calc R U . . .
H57B H 0.013746 0.517061 0.092700 0.059 Uiso 1 1 calc R U . . .
H57C H 0.021080 0.396222 0.072688 0.059 Uiso 1 1 calc R U . . .
N61 N 0.21399(11) 0.80599(18) 0.36643(9) 0.0196(5) Uani 1 1 d . . . . .
C62 C 0.28754(15) 0.8113(2) 0.40102(11) 0.0262(6) Uani 1 1 d . . . . .
H62A H 0.286940 0.826064 0.437338 0.031 Uiso 1 1 calc R U . . .
H62B H 0.307964 0.738301 0.401036 0.031 Uiso 1 1 calc R U . . .
C63 C 0.33480(15) 0.8935(2) 0.38763(12) 0.0258(6) Uani 1 1 d . . . . .
H63A H 0.315769 0.967759 0.386690 0.031 Uiso 1 1 calc R U . . .
H63B H 0.340309 0.877115 0.352806 0.031 Uiso 1 1 calc R U . . .
C64 C 0.40338(16) 0.8857(3) 0.42994(13) 0.0345(7) Uani 1 1 d . . . . .
H64A H 0.395965 0.898029 0.464490 0.041 Uiso 1 1 calc R U . . .
H64B H 0.421273 0.810914 0.429936 0.041 Uiso 1 1 calc R U . . .
C65 C 0.45716(17) 0.9654(3) 0.42391(14) 0.0397(8) Uani 1 1 d . . . . .
H65A H 0.465972 0.952783 0.390259 0.060 Uiso 1 1 calc R U . . .
H65B H 0.499510 0.954759 0.452593 0.060 Uiso 1 1 calc R U . . .
H65C H 0.440733 1.039964 0.424997 0.060 Uiso 1 1 calc R U . . .
C66 C 0.21141(15) 0.7597(2) 0.31310(11) 0.0248(6) Uani 1 1 d . . . . .
H66A H 0.239979 0.805570 0.297486 0.030 Uiso 1 1 calc R U . . .
H66B H 0.231620 0.685809 0.318086 0.030 Uiso 1 1 calc R U . . .
C67 C 0.14001(16) 0.7529(3) 0.27487(11) 0.0293(7) Uani 1 1 d . . . . .
H67A H 0.123065 0.827368 0.264323 0.035 Uiso 1 1 calc R U . . .
H67B H 0.109112 0.718924 0.292687 0.035 Uiso 1 1 calc R U . . .
C68 C 0.13758(17) 0.6873(3) 0.22601(12) 0.0343(7) Uani 1 1 d . . . . .
H68A H 0.175079 0.710893 0.212165 0.041 Uiso 1 1 calc R U . . .
H68B H 0.144284 0.609203 0.235192 0.041 Uiso 1 1 calc R U . . .
C69 C 0.06934(19) 0.7030(3) 0.18412(13) 0.0437(9) Uani 1 1 d . . . . .
H69A H 0.032373 0.677247 0.197432 0.066 Uiso 1 1 calc R U . . .
H69B H 0.069041 0.661401 0.152726 0.066 Uiso 1 1 calc R U . . .
H69C H 0.062633 0.780349 0.175205 0.066 Uiso 1 1 calc R U . . .
C70 C 0.18076(15) 0.9180(2) 0.35855(11) 0.0241(6) Uani 1 1 d . . . . .
H70A H 0.204642 0.963655 0.338960 0.029 Uiso 1 1 calc R U . . .
H70B H 0.132812 0.909832 0.336319 0.029 Uiso 1 1 calc R U . . .
C71 C 0.18071(16) 0.9777(2) 0.40779(12) 0.0275(6) Uani 1 1 d . . . . .
H71A H 0.228350 0.993297 0.428930 0.033 Uiso 1 1 calc R U . . .
H71B H 0.159512 0.931440 0.429037 0.033 Uiso 1 1 calc R U . . .
C72 C 0.14113(17) 1.0838(2) 0.39421(13) 0.0328(7) Uani 1 1 d . . . . .
H72A H 0.164134 1.131201 0.374674 0.039 Uiso 1 1 calc R U . . .
H72B H 0.094594 1.067936 0.370937 0.039 Uiso 1 1 calc R U . . .
C73 C 0.13560(19) 1.1438(3) 0.44211(15) 0.0435(9) Uani 1 1 d . . . . .
H73A H 0.113614 1.096762 0.461982 0.065 Uiso 1 1 calc R U . . .
H73B H 0.108183 1.209751 0.431205 0.065 Uiso 1 1 calc R U . . .
H73C H 0.181416 1.163747 0.464255 0.065 Uiso 1 1 calc R U . . .
C74 C 0.17520(15) 0.7333(2) 0.39403(11) 0.0243(6) Uani 1 1 d . . . . .
H74A H 0.182457 0.761855 0.429953 0.029 Uiso 1 1 calc R U . . .
H74B H 0.125786 0.739684 0.375282 0.029 Uiso 1 1 calc R U . . .
C75 C 0.19387(16) 0.6130(2) 0.39823(12) 0.0275(6) Uani 1 1 d . . . . .
H75A H 0.180234 0.579404 0.362926 0.033 Uiso 1 1 calc R U . . .
H75B H 0.243897 0.604338 0.413647 0.033 Uiso 1 1 calc R U . . .
C76 C 0.15683(17) 0.5575(2) 0.43287(13) 0.0318(7) Uani 1 1 d . . . . .
H76A H 0.171605 0.591344 0.468105 0.038 Uiso 1 1 calc R U . . .
H76B H 0.107114 0.570331 0.417885 0.038 Uiso 1 1 calc R U . . .
C77 C 0.1694(2) 0.4359(3) 0.43873(14) 0.0396(8) Uani 1 1 d . . . . .
H77A H 0.152257 0.400892 0.404313 0.059 Uiso 1 1 calc R U . . .
H77B H 0.145547 0.406031 0.462473 0.059 Uiso 1 1 calc R U . . .
H77C H 0.218576 0.422179 0.453181 0.059 Uiso 1 1 calc R 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'
Au Au -2.0133 8.8022 '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'
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
S2 Au1 S3 176.70(3) . . ?
S2 Au1 S1 90.48(3) . . ?
S3 Au1 S1 87.01(3) . . ?
S2 Au1 S4 90.34(3) . . ?
S3 Au1 S4 92.23(3) . . ?
S1 Au1 S4 178.05(3) . . ?
C1 S1 Au1 102.48(11) . . ?
C6 S2 Au1 102.70(11) . . ?
C8 S3 Au1 99.20(10) . . ?
C7 S4 Au1 98.70(10) . . ?
C12 S5 C7 92.41(14) . . ?
N2 C1 C6 121.7(3) . . ?
N2 C1 S1 116.0(2) . . ?
C6 C1 S1 122.3(2) . . ?
C1 N2 C3 116.7(3) . . ?
N2 C3 C4 121.4(3) . . ?
N2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
N5 C4 C3 122.4(3) . . ?
N5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C6 N5 C4 116.8(3) . . ?
N5 C6 C1 121.0(3) . . ?
N5 C6 S2 117.2(3) . . ?
C1 C6 S2 121.9(2) . . ?
C8 C7 S5 109.9(2) . . ?
C8 C7 S4 124.4(2) . . ?
S5 C7 S4 125.69(17) . . ?
C7 C8 N9 113.4(3) . . ?
C7 C8 S3 125.4(2) . . ?
N9 C8 S3 121.2(2) . . ?
C12 N9 C8 115.0(2) . . ?
C12 N9 C10 122.8(2) . . ?
C8 N9 C10 121.8(2) . . ?
N9 C10 C11 110.2(2) . . ?
N9 C10 H10A 109.6 . . ?
C11 C10 H10A 109.6 . . ?
N9 C10 H10B 109.6 . . ?
C11 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N9 C12 S6 126.7(2) . . ?
N9 C12 S5 109.2(2) . . ?
S6 C12 S5 124.05(18) . . ?
S12 Au2 S11 90.33(3) . . ?
S12 Au2 S14 87.21(3) . . ?
S11 Au2 S14 177.35(3) . . ?
S12 Au2 S13 179.21(3) . . ?
S11 Au2 S13 90.41(3) . . ?
S14 Au2 S13 92.05(3) . . ?
C21 S11 Au2 102.50(10) . . ?
C26 S12 Au2 102.92(10) . . ?
C27 S13 Au2 98.56(10) . . ?
C28 S14 Au2 99.20(10) . . ?
C32 S15 C27 92.17(14) . . ?
N22 C21 C26 120.6(3) . . ?
N22 C21 S11 117.0(2) . . ?
C26 C21 S11 122.4(2) . . ?
C21 N22 C23 116.7(3) . . ?
N22 C23 C24 122.6(3) . . ?
N22 C23 H23 118.7 . . ?
C24 C23 H23 118.7 . . ?
N25 C24 C23 121.6(3) . . ?
N25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C26 N25 C24 116.9(3) . . ?
N25 C26 C21 121.7(3) . . ?
N25 C26 S12 116.7(2) . . ?
C21 C26 S12 121.7(2) . . ?
C28 C27 S15 109.9(2) . . ?
C28 C27 S13 125.2(2) . . ?
S15 C27 S13 124.89(17) . . ?
C27 C28 N29 114.1(2) . . ?
C27 C28 S14 124.9(2) . . ?
N29 C28 S14 121.1(2) . . ?
C32 N29 C28 114.7(2) . . ?
C32 N29 C30 122.6(2) . . ?
C28 N29 C30 122.5(2) . . ?
N29 C30 C31 111.2(2) . . ?
N29 C30 H30A 109.4 . . ?
C31 C30 H30A 109.4 . . ?
N29 C30 H30B 109.4 . . ?
C31 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N29 C32 S16 127.7(2) . . ?
N29 C32 S15 109.2(2) . . ?
S16 C32 S15 123.12(17) . . ?
C42 N41 C46 111.6(2) . . ?
C42 N41 C50B 108.9(2) . . ?
C46 N41 C50B 108.3(2) . . ?
C42 N41 C50A 108.9(2) . . ?
C46 N41 C50A 108.3(2) . . ?
C42 N41 C54 108.8(2) . . ?
C46 N41 C54 107.9(2) . . ?
C50B N41 C54 111.3(2) . . ?
C50A N41 C54 111.3(2) . . ?
N41 C42 C43 115.4(2) . . ?
N41 C42 H42A 108.4 . . ?
C43 C42 H42A 108.4 . . ?
N41 C42 H42B 108.4 . . ?
C43 C42 H42B 108.4 . . ?
H42A C42 H42B 107.5 . . ?
C44 C43 C42 110.6(3) . . ?
C44 C43 H43A 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
C45 C44 C43 114.1(3) . . ?
C45 C44 H44A 108.7 . . ?
C43 C44 H44A 108.7 . . ?
C45 C44 H44B 108.7 . . ?
C43 C44 H44B 108.7 . . ?
H44A C44 H44B 107.6 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 N41 116.9(3) . . ?
C47 C46 H46A 108.1 . . ?
N41 C46 H46A 108.1 . . ?
C47 C46 H46B 108.1 . . ?
N41 C46 H46B 108.1 . . ?
H46A C46 H46B 107.3 . . ?
C46 C47 C48 110.2(3) . . ?
C46 C47 H47A 109.6 . . ?
C48 C47 H47A 109.6 . . ?
C46 C47 H47B 109.6 . . ?
C48 C47 H47B 109.6 . . ?
H47A C47 H47B 108.1 . . ?
C49 C48 C47 112.9(4) . . ?
C49 C48 H48A 109.0 . . ?
C47 C48 H48A 109.0 . . ?
C49 C48 H48B 109.0 . . ?
C47 C48 H48B 109.0 . . ?
H48A C48 H48B 107.8 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51A C50A N41 116.6(3) . . ?
C51A C50A H50A 108.1 . . ?
N41 C50A H50A 108.1 . . ?
C51A C50A H50B 108.1 . . ?
N41 C50A H50B 108.1 . . ?
H50A C50A H50B 107.3 . . ?
C50A C51A C52A 109.8(3) . . ?
C50A C51A H51A 109.7 . . ?
C52A C51A H51A 109.7 . . ?
C50A C51A H51B 109.7 . . ?
C52A C51A H51B 109.7 . . ?
H51A C51A H51B 108.2 . . ?
C51A C52A C53A 106.7(5) . . ?
C51A C52A H52A 110.4 . . ?
C53A C52A H52A 110.4 . . ?
C51A C52A H52B 110.4 . . ?
C53A C52A H52B 110.4 . . ?
H52A C52A H52B 108.6 . . ?
C52A C53A H53A 109.5 . . ?
C52A C53A H53B 109.5 . . ?
H53A C53A H53B 109.5 . . ?
C52A C53A H53C 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
C51B C50B N41 116.6(3) . . ?
C51B C50B H50C 108.1 . . ?
N41 C50B H50C 108.1 . . ?
C51B C50B H50D 108.1 . . ?
N41 C50B H50D 108.1 . . ?
H50C C50B H50D 107.3 . . ?
C50B C51B C52B 109.8(3) . . ?
C50B C51B H51C 109.7 . . ?
C52B C51B H51C 109.7 . . ?
C50B C51B H51D 109.7 . . ?
C52B C51B H51D 109.7 . . ?
H51C C51B H51D 108.2 . . ?
C53B C52B C51B 118.9(5) . . ?
C53B C52B H52C 107.6 . . ?
C51B C52B H52C 107.6 . . ?
C53B C52B H52D 107.6 . . ?
C51B C52B H52D 107.6 . . ?
H52C C52B H52D 107.0 . . ?
C52B C53B H53D 109.5 . . ?
C52B C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?
C52B C53B H53F 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C55 C54 N41 116.2(2) . . ?
C55 C54 H54A 108.2 . . ?
N41 C54 H54A 108.2 . . ?
C55 C54 H54B 108.2 . . ?
N41 C54 H54B 108.2 . . ?
H54A C54 H54B 107.4 . . ?
C54 C55 C56 110.2(3) . . ?
C54 C55 H55A 109.6 . . ?
C56 C55 H55A 109.6 . . ?
C54 C55 H55B 109.6 . . ?
C56 C55 H55B 109.6 . . ?
H55A C55 H55B 108.1 . . ?
C55 C56 C57 112.4(3) . . ?
C55 C56 H56A 109.1 . . ?
C57 C56 H56A 109.1 . . ?
C55 C56 H56B 109.1 . . ?
C57 C56 H56B 109.1 . . ?
H56A C56 H56B 107.8 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C62 N61 C66 109.7(2) . . ?
C62 N61 C70 111.6(2) . . ?
C66 N61 C70 108.7(2) . . ?
C62 N61 C74 107.3(2) . . ?
C66 N61 C74 110.8(2) . . ?
C70 N61 C74 108.7(2) . . ?
C63 C62 N61 118.3(2) . . ?
C63 C62 H62A 107.7 . . ?
N61 C62 H62A 107.7 . . ?
C63 C62 H62B 107.7 . . ?
N61 C62 H62B 107.7 . . ?
H62A C62 H62B 107.1 . . ?
C62 C63 C64 107.3(2) . . ?
C62 C63 H63A 110.3 . . ?
C64 C63 H63A 110.3 . . ?
C62 C63 H63B 110.3 . . ?
C64 C63 H63B 110.3 . . ?
H63A C63 H63B 108.5 . . ?
C65 C64 C63 114.9(3) . . ?
C65 C64 H64A 108.6 . . ?
C63 C64 H64A 108.6 . . ?
C65 C64 H64B 108.6 . . ?
C63 C64 H64B 108.6 . . ?
H64A C64 H64B 107.5 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 N61 114.1(2) . . ?
C67 C66 H66A 108.7 . . ?
N61 C66 H66A 108.7 . . ?
C67 C66 H66B 108.7 . . ?
N61 C66 H66B 108.7 . . ?
H66A C66 H66B 107.6 . . ?
C66 C67 C68 112.6(3) . . ?
C66 C67 H67A 109.1 . . ?
C68 C67 H67A 109.1 . . ?
C66 C67 H67B 109.1 . . ?
C68 C67 H67B 109.1 . . ?
H67A C67 H67B 107.8 . . ?
C69 C68 C67 110.6(3) . . ?
C69 C68 H68A 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C69 C68 H68B 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 108.1 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 N61 115.9(2) . . ?
C71 C70 H70A 108.3 . . ?
N61 C70 H70A 108.3 . . ?
C71 C70 H70B 108.3 . . ?
N61 C70 H70B 108.3 . . ?
H70A C70 H70B 107.4 . . ?
C70 C71 C72 110.4(2) . . ?
C70 C71 H71A 109.6 . . ?
C72 C71 H71A 109.6 . . ?
C70 C71 H71B 109.6 . . ?
C72 C71 H71B 109.6 . . ?
H71A C71 H71B 108.1 . . ?
C73 C72 C71 112.7(3) . . ?
C73 C72 H72A 109.1 . . ?
C71 C72 H72A 109.1 . . ?
C73 C72 H72B 109.1 . . ?
C71 C72 H72B 109.1 . . ?
H72A C72 H72B 107.8 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75 C74 N61 116.7(2) . . ?
C75 C74 H74A 108.1 . . ?
N61 C74 H74A 108.1 . . ?
C75 C74 H74B 108.1 . . ?
N61 C74 H74B 108.1 . . ?
H74A C74 H74B 107.3 . . ?
C76 C75 C74 108.7(2) . . ?
C76 C75 H75A 110.0 . . ?
C74 C75 H75A 110.0 . . ?
C76 C75 H75B 110.0 . . ?
C74 C75 H75B 110.0 . . ?
H75A C75 H75B 108.3 . . ?
C77 C76 C75 113.8(3) . . ?
C77 C76 H76A 108.8 . . ?
C75 C76 H76A 108.8 . . ?
C77 C76 H76B 108.8 . . ?
C75 C76 H76B 108.8 . . ?
H76A C76 H76B 107.7 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
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 S2 2.3042(8) . ?
Au1 S3 2.3085(8) . ?
Au1 S1 2.3094(8) . ?
Au1 S4 2.3382(8) . ?
S1 C1 1.750(3) . ?
S2 C6 1.754(3) . ?
S3 C8 1.740(3) . ?
S4 C7 1.748(3) . ?
S5 C12 1.734(3) . ?
S5 C7 1.741(3) . ?
S6 C12 1.676(3) . ?
C1 N2 1.330(4) . ?
C1 C6 1.415(4) . ?
N2 C3 1.343(4) . ?
C3 C4 1.380(5) . ?
C3 H3 0.9500 . ?
C4 N5 1.340(5) . ?
C4 H4 0.9500 . ?
N5 C6 1.330(4) . ?
C7 C8 1.355(4) . ?
C8 N9 1.398(4) . ?
N9 C12 1.354(4) . ?
N9 C10 1.465(3) . ?
C10 C11 1.514(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
Au2 S12 2.3050(8) . ?
Au2 S11 2.3063(8) . ?
Au2 S14 2.3172(8) . ?
Au2 S13 2.3347(7) . ?
S11 C21 1.752(3) . ?
S12 C26 1.748(3) . ?
S13 C27 1.747(3) . ?
S14 C28 1.745(3) . ?
S15 C32 1.736(3) . ?
S15 C27 1.743(3) . ?
S16 C32 1.672(3) . ?
C21 N22 1.336(4) . ?
C21 C26 1.413(4) . ?
N22 C23 1.338(4) . ?
C23 C24 1.365(5) . ?
C23 H23 0.9500 . ?
C24 N25 1.342(4) . ?
C24 H24 0.9500 . ?
N25 C26 1.325(4) . ?
C27 C28 1.342(4) . ?
C28 N29 1.394(3) . ?
N29 C32 1.355(4) . ?
N29 C30 1.468(3) . ?
C30 C31 1.509(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
N41 C42 1.514(4) . ?
N41 C46 1.517(4) . ?
N41 C50B 1.521(4) . ?
N41 C50A 1.521(4) . ?
N41 C54 1.526(4) . ?
C42 C43 1.525(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.514(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.511(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.502(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.516(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.501(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50A C51A 1.500(5) . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
C51A C52A 1.516(5) . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C52A C53A 1.604(10) . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
C53A H53A 0.9800 . ?
C53A H53B 0.9800 . ?
C53A H53C 0.9800 . ?
C50B C51B 1.500(5) . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9901 . ?
C51B C52B 1.516(5) . ?
C51B H51C 0.9899 . ?
C51B H51D 0.9900 . ?
C52B C53B 1.442(9) . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9901 . ?
C53B H53D 0.9800 . ?
C53B H53E 0.9800 . ?
C53B H53F 0.9800 . ?
C54 C55 1.510(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.515(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.519(4) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
N61 C62 1.516(4) . ?
N61 C66 1.520(3) . ?
N61 C70 1.522(3) . ?
N61 C74 1.524(3) . ?
C62 C63 1.514(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.521(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.518(4) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.516(4) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.521(4) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.520(5) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.506(4) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.521(4) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.509(4) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.523(4) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.522(4) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.516(4) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 S1 C1 N2 176.7(2) . . . . ?
Au1 S1 C1 C6 -4.6(3) . . . . ?
C6 C1 N2 C3 -1.7(5) . . . . ?
S1 C1 N2 C3 177.0(2) . . . . ?
C1 N2 C3 C4 0.1(5) . . . . ?
N2 C3 C4 N5 1.7(6) . . . . ?
C3 C4 N5 C6 -1.6(6) . . . . ?
C4 N5 C6 C1 0.0(5) . . . . ?
C4 N5 C6 S2 -179.8(3) . . . . ?
N2 C1 C6 N5 1.8(5) . . . . ?
S1 C1 C6 N5 -176.9(3) . . . . ?
N2 C1 C6 S2 -178.5(2) . . . . ?
S1 C1 C6 S2 2.8(4) . . . . ?
Au1 S2 C6 N5 -179.6(2) . . . . ?
Au1 S2 C6 C1 0.7(3) . . . . ?
C12 S5 C7 C8 -1.3(2) . . . . ?
C12 S5 C7 S4 177.7(2) . . . . ?
Au1 S4 C7 C8 1.5(3) . . . . ?
Au1 S4 C7 S5 -177.33(17) . . . . ?
S5 C7 C8 N9 0.4(3) . . . . ?
S4 C7 C8 N9 -178.5(2) . . . . ?
S5 C7 C8 S3 -179.78(17) . . . . ?
S4 C7 C8 S3 1.2(4) . . . . ?
Au1 S3 C8 C7 -3.2(3) . . . . ?
Au1 S3 C8 N9 176.6(2) . . . . ?
C7 C8 N9 C12 1.0(4) . . . . ?
S3 C8 N9 C12 -178.8(2) . . . . ?
C7 C8 N9 C10 173.6(3) . . . . ?
S3 C8 N9 C10 -6.1(4) . . . . ?
C12 N9 C10 C11 93.5(3) . . . . ?
C8 N9 C10 C11 -78.6(3) . . . . ?
C8 N9 C12 S6 177.1(2) . . . . ?
C10 N9 C12 S6 4.5(4) . . . . ?
C8 N9 C12 S5 -1.9(3) . . . . ?
C10 N9 C12 S5 -174.5(2) . . . . ?
C7 S5 C12 N9 1.8(2) . . . . ?
C7 S5 C12 S6 -177.2(2) . . . . ?
Au2 S11 C21 N22 -179.0(2) . . . . ?
Au2 S11 C21 C26 0.5(3) . . . . ?
C26 C21 N22 C23 -0.4(5) . . . . ?
S11 C21 N22 C23 179.1(3) . . . . ?
C21 N22 C23 C24 -1.2(6) . . . . ?
N22 C23 C24 N25 1.5(6) . . . . ?
C23 C24 N25 C26 -0.2(5) . . . . ?
C24 N25 C26 C21 -1.3(4) . . . . ?
C24 N25 C26 S12 178.1(2) . . . . ?
N22 C21 C26 N25 1.6(5) . . . . ?
S11 C21 C26 N25 -177.7(2) . . . . ?
N22 C21 C26 S12 -177.8(2) . . . . ?
S11 C21 C26 S12 2.9(4) . . . . ?
Au2 S12 C26 N25 176.2(2) . . . . ?
Au2 S12 C26 C21 -4.4(3) . . . . ?
C32 S15 C27 C28 -1.3(2) . . . . ?
C32 S15 C27 S13 179.2(2) . . . . ?
Au2 S13 C27 C28 1.9(3) . . . . ?
Au2 S13 C27 S15 -178.64(17) . . . . ?
S15 C27 C28 N29 0.8(3) . . . . ?
S13 C27 C28 N29 -179.7(2) . . . . ?
S15 C27 C28 S14 -179.94(17) . . . . ?
S13 C27 C28 S14 -0.4(4) . . . . ?
Au2 S14 C28 C27 -1.4(3) . . . . ?
Au2 S14 C28 N29 177.8(2) . . . . ?
C27 C28 N29 C32 0.3(4) . . . . ?
S14 C28 N29 C32 -178.9(2) . . . . ?
C27 C28 N29 C30 176.2(3) . . . . ?
S14 C28 N29 C30 -3.1(4) . . . . ?
C32 N29 C30 C31 94.7(3) . . . . ?
C28 N29 C30 C31 -80.9(3) . . . . ?
C28 N29 C32 S16 178.5(2) . . . . ?
C30 N29 C32 S16 2.6(4) . . . . ?
C28 N29 C32 S15 -1.3(3) . . . . ?
C30 N29 C32 S15 -177.2(2) . . . . ?
C27 S15 C32 N29 1.5(2) . . . . ?
C27 S15 C32 S16 -178.32(19) . . . . ?
C46 N41 C42 C43 -62.3(3) . . . . ?
C50B N41 C42 C43 57.2(3) . . . . ?
C50A N41 C42 C43 57.2(3) . . . . ?
C54 N41 C42 C43 178.7(3) . . . . ?
N41 C42 C43 C44 165.2(3) . . . . ?
C42 C43 C44 C45 169.6(3) . . . . ?
C42 N41 C46 C47 -47.9(4) . . . . ?
C50B N41 C46 C47 -167.8(3) . . . . ?
C50A N41 C46 C47 -167.8(3) . . . . ?
C54 N41 C46 C47 71.7(3) . . . . ?
N41 C46 C47 C48 -175.5(3) . . . . ?
C46 C47 C48 C49 -178.9(3) . . . . ?
C42 N41 C50A C51A 177.3(3) . . . . ?
C46 N41 C50A C51A -61.1(3) . . . . ?
C54 N41 C50A C51A 57.4(3) . . . . ?
N41 C50A C51A C52A 176.1(3) . . . . ?
C50A C51A C52A C53A -166.9(5) . . . . ?
C42 N41 C50B C51B 177.3(3) . . . . ?
C46 N41 C50B C51B -61.1(3) . . . . ?
C54 N41 C50B C51B 57.4(3) . . . . ?
N41 C50B C51B C52B 176.1(3) . . . . ?
C50B C51B C52B C53B 174.1(6) . . . . ?
C42 N41 C54 C55 -56.9(3) . . . . ?
C46 N41 C54 C55 -178.2(3) . . . . ?
C50B N41 C54 C55 63.1(3) . . . . ?
C50A N41 C54 C55 63.1(3) . . . . ?
N41 C54 C55 C56 -164.7(3) . . . . ?
C54 C55 C56 C57 -172.8(3) . . . . ?
C66 N61 C62 C63 69.8(3) . . . . ?
C70 N61 C62 C63 -50.7(3) . . . . ?
C74 N61 C62 C63 -169.6(2) . . . . ?
N61 C62 C63 C64 176.9(2) . . . . ?
C62 C63 C64 C65 -178.2(3) . . . . ?
C62 N61 C66 C67 -178.8(2) . . . . ?
C70 N61 C66 C67 -56.6(3) . . . . ?
C74 N61 C66 C67 62.8(3) . . . . ?
N61 C66 C67 C68 -169.3(2) . . . . ?
C66 C67 C68 C69 -167.7(3) . . . . ?
C62 N61 C70 C71 -57.1(3) . . . . ?
C66 N61 C70 C71 -178.2(2) . . . . ?
C74 N61 C70 C71 61.0(3) . . . . ?
N61 C70 C71 C72 -175.4(2) . . . . ?
C70 C71 C72 C73 176.4(3) . . . . ?
C62 N61 C74 C75 -68.0(3) . . . . ?
C66 N61 C74 C75 51.8(3) . . . . ?
C70 N61 C74 C75 171.1(2) . . . . ?
N61 C74 C75 C76 172.7(2) . . . . ?
C74 C75 C76 C77 178.1(3) . . . . ?
