#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:14:13 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298001 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/40/7134086.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_7134086
loop_
_publ_author_name
'Chakraborty, Supratim'
'Gorski, Aleksander'
'Danylyuk, Oksana'
'Niemirowicz-Laskowska, Katarzyna'
'Car, Halina'
'Michalak, Michał'
_publ_section_title
;
 NHC-Au-xanthate complexes.
;
_journal_issue                   8
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1697
_journal_page_last               1700
_journal_paper_doi               10.1039/d4cc05193a
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C34 H34 Au N3 S2'
_chemical_formula_sum            'C34 H34 Au N3 S2'
_chemical_formula_weight         745.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'I -2ya'
_space_group_name_H-M_alt        'I 1 a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-10-30 deposited with the CCDC.	2024-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.267(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.8852(4)
_cell_length_b                   10.4643(2)
_cell_length_c                   32.3771(6)
_cell_measurement_reflns_used    24341
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      29.9610
_cell_measurement_theta_min      2.3480
_cell_volume                     6142.2(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 16.2974
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            39123
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.851
_diffrn_reflns_theta_min         2.438
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.954
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_description       prism
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.894
_refine_diff_density_min         -1.136
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.361(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         11851
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0555P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0870
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                11587
_reflns_number_total             11851
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc05193a3.cif
_cod_data_source_block           shelx_CCDC7
_cod_depositor_comments
'Adding full bibliography for 7134079--7134090.cif.'
_cod_original_sg_symbol_H-M      'I a'
_cod_database_code               7134086
_shelx_shelxl_version_number     2019/3
_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   0.292
_shelx_estimated_absorpt_t_max   0.469
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z'
'x+1/2, y+1/2, z+1/2'
'x+1, -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 0.85174(2) 0.93967(3) 0.89311(2) 0.02002(10) Uani 1 1 d . . . . .
S1 S 0.94967(14) 0.8375(2) 0.87818(8) 0.0243(5) Uani 1 1 d . . . . .
S2 S 0.89168(16) 0.6525(3) 0.93108(9) 0.0333(6) Uani 1 1 d . . . . .
N1 N 0.7669(5) 1.1000(8) 0.9394(3) 0.023(2) Uani 1 1 d . . . . .
N2 N 0.7048(5) 1.0605(8) 0.8732(3) 0.0214(18) Uani 1 1 d . . . . .
N3 N 1.0137(5) 0.6184(8) 0.9063(3) 0.0238(18) Uani 1 1 d . . . . .
C1 C 0.7673(5) 1.0391(9) 0.9033(3) 0.022(2) Uani 1 1 d . . . . .
C2 C 0.6938(6) 1.1618(10) 0.9350(4) 0.030(2) Uani 1 1 d . . . . .
H2A H 0.699689 1.252400 0.944190 0.036 Uiso 1 1 calc R U . . .
H2B H 0.665741 1.116096 0.952124 0.036 Uiso 1 1 calc R U . . .
C3 C 0.6563(5) 1.1504(10) 0.8872(4) 0.030(2) Uani 1 1 d . . . . .
H3A H 0.605688 1.115755 0.881715 0.036 Uiso 1 1 calc R U . . .
H3B H 0.654089 1.233993 0.872581 0.036 Uiso 1 1 calc R U . . .
C4 C 0.8220(7) 1.0940(10) 0.9796(5) 0.028(3) Uani 1 1 d . . . . .
C5 C 0.8313(6) 0.9804(12) 1.0040(4) 0.030(2) Uani 1 1 d . . . . .
C6 C 0.8866(6) 0.9787(13) 1.0430(3) 0.034(3) Uani 1 1 d . . . . .
H6 H 0.895337 0.902004 1.059329 0.041 Uiso 1 1 calc R U . . .
C7 C 0.9290(7) 1.0848(13) 1.0586(4) 0.036(3) Uani 1 1 d . . . . .
C8 C 0.9186(6) 1.1940(13) 1.0347(4) 0.039(3) Uani 1 1 d . . . . .
H8 H 0.947783 1.267069 1.045586 0.047 Uiso 1 1 calc R U . . .
C9 C 0.8659(6) 1.2013(11) 0.9944(4) 0.030(2) Uani 1 1 d . . . . .
C10 C 0.7825(6) 0.8658(11) 0.9893(4) 0.031(2) Uani 1 1 d . . . . .
H10A H 0.795337 0.799085 1.011441 0.047 Uiso 1 1 calc R U . . .
H10B H 0.789635 0.833096 0.962425 0.047 Uiso 1 1 calc R U . . .
H10C H 0.730821 0.890562 0.984652 0.047 Uiso 1 1 calc R U . . .
C11 C 0.9858(8) 1.0811(15) 1.1019(4) 0.054(4) Uani 1 1 d . . . . .
H11A H 0.960808 1.081941 1.124641 0.082 Uiso 1 1 calc R U . . .
H11B H 1.018031 1.155938 1.104930 0.082 Uiso 1 1 calc R U . . .
H11C H 1.015298 1.003081 1.104174 0.082 Uiso 1 1 calc R U . . .
C12 C 0.8570(7) 1.3202(12) 0.9676(4) 0.038(3) Uani 1 1 d . . . . .
H12A H 0.822638 1.378319 0.975861 0.057 Uiso 1 1 calc R U . . .
H12B H 0.837581 1.297751 0.937132 0.057 Uiso 1 1 calc R U . . .
H12C H 0.905002 1.362182 0.972320 0.057 Uiso 1 1 calc R U . . .
C13 C 0.6836(5) 1.0004(9) 0.8318(3) 0.022(2) Uani 1 1 d . . . . .
C14 C 0.7053(5) 1.0540(10) 0.7975(4) 0.026(2) Uani 1 1 d . . . . .
C15 C 0.6835(6) 0.9897(11) 0.7583(3) 0.030(2) Uani 1 1 d . . . . .
H15 H 0.698424 1.022733 0.734710 0.036 Uiso 1 1 calc R U . . .
C16 C 0.6407(6) 0.8794(11) 0.7521(4) 0.031(2) Uani 1 1 d . . . . .
C17 C 0.6205(6) 0.8294(10) 0.7871(3) 0.029(2) Uani 1 1 d . . . . .
H17 H 0.591486 0.753846 0.783547 0.034 Uiso 1 1 calc R U . . .
C18 C 0.6423(6) 0.8890(10) 0.8271(3) 0.025(2) Uani 1 1 d . . . . .
C19 C 0.7505(6) 1.1726(11) 0.8030(4) 0.034(3) Uani 1 1 d . . . . .
H19A H 0.797227 1.158903 0.825181 0.051 Uiso 1 1 calc R U . . .
H19B H 0.723507 1.242906 0.811687 0.051 Uiso 1 1 calc R U . . .
H19C H 0.760502 1.194201 0.775705 0.051 Uiso 1 1 calc R U . . .
C20 C 0.6159(7) 0.8173(12) 0.7084(4) 0.042(3) Uani 1 1 d . . . . .
H20A H 0.565059 0.843239 0.693982 0.063 Uiso 1 1 calc R U . . .
H20B H 0.618064 0.724191 0.711686 0.063 Uiso 1 1 calc R U . . .
H20C H 0.648247 0.844157 0.691042 0.063 Uiso 1 1 calc R U . . .
C21 C 0.6183(7) 0.8341(11) 0.8646(4) 0.036(3) Uani 1 1 d . . . . .
H21A H 0.587563 0.896728 0.874066 0.055 Uiso 1 1 calc R U . . .
H21B H 0.661916 0.814570 0.888385 0.055 Uiso 1 1 calc R U . . .
H21C H 0.589836 0.755735 0.855334 0.055 Uiso 1 1 calc R U . . .
C22 C 0.9535(5) 0.6956(9) 0.9057(3) 0.024(2) Uani 1 1 d . . . . .
C23 C 1.0456(6) 0.5966(9) 0.8720(4) 0.024(3) Uani 1 1 d . . . . .
C24 C 1.0211(6) 0.6320(10) 0.8292(3) 0.022(2) Uani 1 1 d . . . . .
H24 H 0.976478 0.678218 0.818388 0.027 Uiso 1 1 calc R U . . .
C25 C 1.0637(7) 0.5978(10) 0.8028(4) 0.031(3) Uani 1 1 d . . . . .
H25 H 1.047660 0.620550 0.773186 0.038 Uiso 1 1 calc R U . . .
C26 C 1.1300(6) 0.5307(10) 0.8180(4) 0.034(3) Uani 1 1 d . . . . .
H26 H 1.159067 0.512157 0.799120 0.040 Uiso 1 1 calc R U . . .
C27 C 1.1531(6) 0.4916(11) 0.8600(4) 0.036(3) Uani 1 1 d . . . . .
H27 H 1.197225 0.443502 0.870233 0.044 Uiso 1 1 calc R U . . .
C28 C 1.1106(6) 0.5238(10) 0.8876(4) 0.026(2) Uani 1 1 d . . . . .
C29 C 1.1175(6) 0.4968(11) 0.9321(4) 0.032(2) Uani 1 1 d . . . . .
C30 C 1.1699(7) 0.4280(11) 0.9628(4) 0.038(3) Uani 1 1 d . . . . .
H30 H 1.209415 0.386282 0.955569 0.045 Uiso 1 1 calc R U . . .
C31 C 1.1629(7) 0.4216(13) 1.0045(4) 0.046(3) Uani 1 1 d . . . . .
H31 H 1.197331 0.373073 1.025738 0.056 Uiso 1 1 calc R U . . .
C32 C 1.1059(8) 0.4861(13) 1.0153(4) 0.047(3) Uani 1 1 d . . . . .
H32 H 1.103511 0.483281 1.044226 0.057 Uiso 1 1 calc R U . . .
C33 C 1.0529(8) 0.5536(11) 0.9854(4) 0.039(3) Uani 1 1 d . . . . .
H33 H 1.014135 0.596902 0.992980 0.047 Uiso 1 1 calc R U . . .
C34 C 1.0590(6) 0.5554(10) 0.9428(4) 0.028(2) Uani 1 1 d . . . . .
Au2 Au 0.69160(2) 0.40529(3) 0.68750(2) 0.02134(10) Uani 1 1 d . . . . .
S3 S 0.58971(14) 0.3093(3) 0.69964(8) 0.0261(6) Uani 1 1 d . . . . .
S4 S 0.63245(16) 0.1247(3) 0.63997(10) 0.0341(6) Uani 1 1 d . . . . .
N4 N 0.8385(4) 0.5303(8) 0.7081(3) 0.0226(18) Uani 1 1 d . . . . .
N5 N 0.7754(5) 0.5667(8) 0.6418(3) 0.024(2) Uani 1 1 d . . . . .
N6 N 0.5090(5) 0.1117(8) 0.6648(3) 0.0244(19) Uani 1 1 d . . . . .
C35 C 0.7755(5) 0.5060(9) 0.6780(3) 0.020(2) Uani 1 1 d . . . . .
C36 C 0.8845(6) 0.6246(11) 0.6929(4) 0.030(2) Uani 1 1 d . . . . .
H36A H 0.935697 0.593346 0.697789 0.036 Uiso 1 1 calc R U . . .
H36B H 0.885459 0.708060 0.707415 0.036 Uiso 1 1 calc R U . . .
C37 C 0.8450(6) 0.6344(11) 0.6450(3) 0.030(2) Uani 1 1 d . . . . .
H37A H 0.836056 0.724554 0.635765 0.036 Uiso 1 1 calc R U . . .
H37B H 0.873512 0.591960 0.627429 0.036 Uiso 1 1 calc R U . . .
C38 C 0.8609(5) 0.4743(10) 0.7498(3) 0.024(2) Uani 1 1 d . . . . .
C39 C 0.9066(6) 0.3660(10) 0.7558(3) 0.025(2) Uani 1 1 d . . . . .
C40 C 0.9293(6) 0.3136(11) 0.7963(3) 0.028(2) Uani 1 1 d . . . . .
H40 H 0.960097 0.240077 0.800956 0.033 Uiso 1 1 calc R U . . .
C41 C 0.9083(6) 0.3656(11) 0.8308(3) 0.028(2) Uani 1 1 d . . . . .
C42 C 0.8621(6) 0.4716(11) 0.8235(4) 0.029(2) Uani 1 1 d . . . . .
H42 H 0.846015 0.505121 0.846600 0.035 Uiso 1 1 calc R U . . .
C43 C 0.8388(6) 0.5300(11) 0.7835(3) 0.026(2) Uani 1 1 d . . . . .
C44 C 0.9291(6) 0.3082(10) 0.7190(3) 0.031(2) Uani 1 1 d . . . . .
H44A H 0.955061 0.227559 0.728292 0.047 Uiso 1 1 calc R U . . .
H44B H 0.961856 0.367352 0.709722 0.047 Uiso 1 1 calc R U . . .
H44C H 0.885146 0.291974 0.695026 0.047 Uiso 1 1 calc R U . . .
C45 C 0.9355(7) 0.3081(13) 0.8755(4) 0.039(3) Uani 1 1 d . . . . .
H45A H 0.922185 0.364418 0.896340 0.059 Uiso 1 1 calc R U . . .
H45B H 0.989239 0.298435 0.883241 0.059 Uiso 1 1 calc R U . . .
H45C H 0.912624 0.224137 0.875834 0.059 Uiso 1 1 calc R U . . .
C46 C 0.7898(6) 0.6460(11) 0.7767(4) 0.035(3) Uani 1 1 d . . . . .
H46A H 0.788188 0.679875 0.804609 0.052 Uiso 1 1 calc R U . . .
H46B H 0.739899 0.622210 0.759778 0.052 Uiso 1 1 calc R U . . .
H46C H 0.809398 0.711334 0.761185 0.052 Uiso 1 1 calc R U . . .
C47 C 0.7179(6) 0.5535(10) 0.6011(4) 0.023(3) Uani 1 1 d . . . . .
C48 C 0.6709(6) 0.6555(10) 0.5857(3) 0.026(2) Uani 1 1 d . . . . .
C49 C 0.6161(6) 0.6380(13) 0.5471(4) 0.036(3) Uani 1 1 d . . . . .
H49 H 0.584098 0.707290 0.535709 0.044 Uiso 1 1 calc R U . . .
C50 C 0.6065(7) 0.5241(14) 0.5249(4) 0.040(3) Uani 1 1 d . . . . .
C51 C 0.6548(7) 0.4242(12) 0.5411(4) 0.037(3) Uani 1 1 d . . . . .
H51 H 0.648689 0.345352 0.525942 0.045 Uiso 1 1 calc R U . . .
C52 C 0.7130(6) 0.4372(11) 0.5796(4) 0.029(2) Uani 1 1 d . . . . .
C53 C 0.7653(7) 0.3278(11) 0.5951(4) 0.035(3) Uani 1 1 d . . . . .
H53A H 0.747023 0.274352 0.614751 0.053 Uiso 1 1 calc R U . . .
H53B H 0.814154 0.361288 0.610204 0.053 Uiso 1 1 calc R U . . .
H53C H 0.768809 0.276551 0.570417 0.053 Uiso 1 1 calc R U . . .
C54 C 0.6777(7) 0.7768(11) 0.6103(4) 0.036(3) Uani 1 1 d . . . . .
H54A H 0.718203 0.827727 0.605496 0.054 Uiso 1 1 calc R U . . .
H54B H 0.687880 0.757591 0.641050 0.054 Uiso 1 1 calc R U . . .
H54C H 0.631530 0.825052 0.600664 0.054 Uiso 1 1 calc R U . . .
C55 C 0.5450(7) 0.5050(17) 0.4835(4) 0.056(4) Uani 1 1 d . . . . .
H55A H 0.545914 0.574980 0.463524 0.083 Uiso 1 1 calc R U . . .
H55B H 0.497326 0.504270 0.489946 0.083 Uiso 1 1 calc R U . . .
H55C H 0.552182 0.423479 0.470311 0.083 Uiso 1 1 calc R U . . .
C56 C 0.5758(5) 0.1767(10) 0.6673(3) 0.024(2) Uani 1 1 d . . . . .
C57 C 0.4581(6) 0.0748(9) 0.6254(4) 0.025(2) Uani 1 1 d . . . . .
C58 C 0.4605(7) 0.0890(10) 0.5832(4) 0.033(3) Uani 1 1 d . . . . .
H58 H 0.502664 0.124709 0.576986 0.039 Uiso 1 1 calc R U . . .
C59 C 0.4011(7) 0.0505(12) 0.5508(4) 0.041(3) Uani 1 1 d . . . . .
H59 H 0.402342 0.059062 0.521776 0.049 Uiso 1 1 calc R U . . .
C60 C 0.3385(7) -0.0011(13) 0.5593(4) 0.045(3) Uani 1 1 d . . . . .
H60 H 0.298635 -0.029466 0.536031 0.054 Uiso 1 1 calc R U . . .
C61 C 0.3336(6) -0.0117(12) 0.6006(4) 0.037(3) Uani 1 1 d . . . . .
H61 H 0.290317 -0.044935 0.606157 0.044 Uiso 1 1 calc R U . . .
C62 C 0.3942(6) 0.0280(10) 0.6347(4) 0.028(2) Uani 1 1 d . . . . .
C63 C 0.4054(6) 0.0361(10) 0.6803(4) 0.027(2) Uani 1 1 d . . . . .
C64 C 0.3601(6) 0.0078(11) 0.7067(4) 0.034(3) Uani 1 1 d . . . . .
H64 H 0.311304 -0.022996 0.694754 0.040 Uiso 1 1 calc R U . . .
C65 C 0.3879(6) 0.0256(10) 0.7506(4) 0.032(2) Uani 1 1 d . . . . .
H65 H 0.357954 0.006737 0.768969 0.038 Uiso 1 1 calc R U . . .
C66 C 0.4594(7) 0.0711(10) 0.7681(4) 0.029(3) Uani 1 1 d . . . . .
H66 H 0.477715 0.080266 0.798418 0.035 Uiso 1 1 calc R U . . .
C67 C 0.5052(6) 0.1037(10) 0.7423(4) 0.028(2) Uani 1 1 d . . . . .
H67 H 0.553824 0.134823 0.754370 0.034 Uiso 1 1 calc R U . . .
C68 C 0.4763(6) 0.0885(10) 0.6988(4) 0.021(2) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1 Au1 S1 175.9(3) . . ?
C22 S1 Au1 102.2(3) . . ?
C1 N1 C4 126.8(9) . . ?
C1 N1 C2 110.8(9) . . ?
C4 N1 C2 121.6(9) . . ?
C1 N2 C13 125.0(8) . . ?
C1 N2 C3 112.7(9) . . ?
C13 N2 C3 122.3(8) . . ?
C22 N3 C34 125.7(9) . . ?
C22 N3 C23 127.2(9) . . ?
C34 N3 C23 106.8(9) . . ?
N2 C1 N1 110.0(9) . . ?
N2 C1 Au1 123.5(7) . . ?
N1 C1 Au1 126.3(8) . . ?
N1 C2 C3 102.5(8) . . ?
N2 C3 C2 102.2(8) . . ?
C9 C4 C5 121.1(13) . . ?
C9 C4 N1 119.3(10) . . ?
C5 C4 N1 119.6(11) . . ?
C6 C5 C4 117.5(12) . . ?
C6 C5 C10 120.7(11) . . ?
C4 C5 C10 121.7(11) . . ?
C7 C6 C5 122.1(12) . . ?
C8 C7 C6 119.4(12) . . ?
C8 C7 C11 120.1(12) . . ?
C6 C7 C11 120.5(12) . . ?
C7 C8 C9 121.6(11) . . ?
C4 C9 C8 118.2(11) . . ?
C4 C9 C12 120.6(11) . . ?
C8 C9 C12 121.2(11) . . ?
C18 C13 C14 122.0(9) . . ?
C18 C13 N2 118.1(9) . . ?
C14 C13 N2 119.9(9) . . ?
C15 C14 C13 116.7(10) . . ?
C15 C14 C19 121.7(10) . . ?
C13 C14 C19 121.6(10) . . ?
C16 C15 C14 123.0(10) . . ?
C15 C16 C17 118.3(10) . . ?
C15 C16 C20 120.6(10) . . ?
C17 C16 C20 121.1(11) . . ?
C18 C17 C16 120.7(10) . . ?
C13 C18 C17 119.3(9) . . ?
C13 C18 C21 121.0(10) . . ?
C17 C18 C21 119.7(10) . . ?
N3 C22 S2 121.2(7) . . ?
N3 C22 S1 115.1(7) . . ?
S2 C22 S1 123.7(6) . . ?
C24 C23 C28 121.0(10) . . ?
C24 C23 N3 130.1(10) . . ?
C28 C23 N3 108.9(11) . . ?
C25 C24 C23 117.7(11) . . ?
C24 C25 C26 122.1(12) . . ?
C27 C26 C25 120.4(10) . . ?
C26 C27 C28 118.8(10) . . ?
C27 C28 C23 119.9(11) . . ?
C27 C28 C29 133.3(11) . . ?
C23 C28 C29 106.8(10) . . ?
C34 C29 C30 120.3(11) . . ?
C34 C29 C28 108.0(10) . . ?
C30 C29 C28 131.7(11) . . ?
C29 C30 C31 118.5(12) . . ?
C30 C31 C32 120.5(11) . . ?
C33 C32 C31 122.1(12) . . ?
C32 C33 C34 116.8(12) . . ?
C29 C34 N3 109.5(10) . . ?
C29 C34 C33 121.7(11) . . ?
N3 C34 C33 128.7(10) . . ?
C35 Au2 S3 174.1(3) . . ?
C56 S3 Au2 104.0(3) . . ?
C35 N4 C38 125.5(8) . . ?
C35 N4 C36 111.6(8) . . ?
C38 N4 C36 122.8(8) . . ?
C35 N5 C47 124.5(9) . . ?
C35 N5 C37 112.8(9) . . ?
C47 N5 C37 122.1(9) . . ?
C56 N6 C57 123.5(9) . . ?
C56 N6 C68 127.5(9) . . ?
C57 N6 C68 108.5(9) . . ?
N5 C35 N4 109.4(9) . . ?
N5 C35 Au2 125.6(7) . . ?
N4 C35 Au2 124.8(7) . . ?
N4 C36 C37 102.5(8) . . ?
N5 C37 C36 102.2(8) . . ?
C43 C38 C39 122.4(10) . . ?
C43 C38 N4 119.6(9) . . ?
C39 C38 N4 118.0(9) . . ?
C40 C39 C38 117.9(9) . . ?
C40 C39 C44 120.9(10) . . ?
C38 C39 C44 121.1(9) . . ?
C39 C40 C41 121.6(10) . . ?
C42 C41 C40 118.7(10) . . ?
C42 C41 C45 120.5(10) . . ?
C40 C41 C45 120.8(11) . . ?
C43 C42 C41 122.1(10) . . ?
C42 C43 C38 117.3(10) . . ?
C42 C43 C46 120.9(10) . . ?
C38 C43 C46 121.8(9) . . ?
C48 C47 C52 123.0(11) . . ?
C48 C47 N5 119.4(9) . . ?
C52 C47 N5 117.6(10) . . ?
C47 C48 C49 117.5(11) . . ?
C47 C48 C54 120.8(10) . . ?
C49 C48 C54 121.7(10) . . ?
C50 C49 C48 122.5(12) . . ?
C49 C50 C51 118.6(12) . . ?
C49 C50 C55 122.0(13) . . ?
C51 C50 C55 119.5(13) . . ?
C50 C51 C52 121.6(11) . . ?
C47 C52 C51 116.7(11) . . ?
C47 C52 C53 123.6(11) . . ?
C51 C52 C53 119.7(10) . . ?
N6 C56 S4 120.5(8) . . ?
N6 C56 S3 114.0(7) . . ?
S4 C56 S3 125.4(6) . . ?
C58 C57 C62 120.9(10) . . ?
C58 C57 N6 130.9(10) . . ?
C62 C57 N6 107.9(10) . . ?
C59 C58 C57 118.5(11) . . ?
C58 C59 C60 121.5(11) . . ?
C61 C60 C59 121.1(11) . . ?
C60 C61 C62 118.5(11) . . ?
C57 C62 C61 119.3(10) . . ?
C57 C62 C63 108.1(10) . . ?
C61 C62 C63 132.6(10) . . ?
C64 C63 C68 119.5(10) . . ?
C64 C63 C62 132.6(10) . . ?
C68 C63 C62 107.9(9) . . ?
C65 C64 C63 118.5(10) . . ?
C64 C65 C66 120.7(10) . . ?
C65 C66 C67 121.9(11) . . ?
C68 C67 C66 116.8(11) . . ?
C67 C68 C63 122.4(10) . . ?
C67 C68 N6 129.8(10) . . ?
C63 C68 N6 107.6(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 C1 2.008(10) . ?
Au1 S1 2.302(2) . ?
S1 C22 1.722(10) . ?
S2 C22 1.667(10) . ?
N1 C1 1.331(14) . ?
N1 C4 1.423(17) . ?
N1 C2 1.496(14) . ?
N2 C1 1.322(13) . ?
N2 C13 1.435(13) . ?
N2 C3 1.470(12) . ?
N3 C22 1.391(13) . ?
N3 C34 1.413(14) . ?
N3 C23 1.422(15) . ?
C2 C3 1.516(15) . ?
C4 C9 1.398(16) . ?
C4 C5 1.410(17) . ?
C5 C6 1.395(16) . ?
C5 C10 1.506(17) . ?
C6 C7 1.379(18) . ?
C7 C8 1.363(18) . ?
C7 C11 1.508(18) . ?
C8 C9 1.405(16) . ?
C9 C12 1.498(17) . ?
C13 C18 1.388(15) . ?
C13 C14 1.402(14) . ?
C14 C15 1.394(16) . ?
C14 C19 1.489(15) . ?
C15 C16 1.390(17) . ?
C16 C17 1.396(15) . ?
C16 C20 1.507(16) . ?
C17 C18 1.393(15) . ?
C18 C21 1.522(14) . ?
C23 C24 1.384(17) . ?
C23 C28 1.413(16) . ?
C24 C25 1.376(15) . ?
C25 C26 1.398(16) . ?
C26 C27 1.369(17) . ?
C27 C28 1.398(15) . ?
C28 C29 1.438(15) . ?
C29 C34 1.390(15) . ?
C29 C30 1.391(16) . ?
C30 C31 1.393(18) . ?
C31 C32 1.397(19) . ?
C32 C33 1.376(17) . ?
C33 C34 1.416(17) . ?
Au2 C35 1.998(9) . ?
Au2 S3 2.300(2) . ?
S3 C56 1.713(10) . ?
S4 C56 1.661(10) . ?
N4 C35 1.335(12) . ?
N4 C38 1.425(13) . ?
N4 C36 1.486(13) . ?
N5 C35 1.330(14) . ?
N5 C47 1.460(15) . ?
N5 C37 1.472(13) . ?
N6 C56 1.415(13) . ?
N6 C57 1.419(14) . ?
N6 C68 1.425(13) . ?
C36 C37 1.525(15) . ?
C38 C43 1.399(15) . ?
C38 C39 1.404(15) . ?
C39 C40 1.376(15) . ?
C39 C44 1.499(13) . ?
C40 C41 1.397(15) . ?
C41 C42 1.390(17) . ?
C41 C45 1.518(15) . ?
C42 C43 1.387(15) . ?
C43 C46 1.505(16) . ?
C47 C48 1.389(16) . ?
C47 C52 1.392(15) . ?
C48 C49 1.391(15) . ?
C48 C54 1.486(15) . ?
C49 C50 1.378(18) . ?
C50 C51 1.389(19) . ?
C50 C55 1.521(18) . ?
C51 C52 1.420(18) . ?
C52 C53 1.503(17) . ?
C57 C58 1.389(16) . ?
C57 C62 1.411(15) . ?
C58 C59 1.365(17) . ?
C59 C60 1.395(18) . ?
C60 C61 1.372(17) . ?
C61 C62 1.412(15) . ?
C62 C63 1.435(15) . ?
C63 C64 1.400(15) . ?
C63 C68 1.416(16) . ?
C64 C65 1.381(16) . ?
C65 C66 1.394(17) . ?
C66 C67 1.402(16) . ?
C67 C68 1.369(16) . ?
