#------------------------------------------------------------------------------
#$Date: 2022-02-05 00:52:17 +0100 (Sat 05 de Feb de 2022) $
#$Revision: 272800 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/94/7709430.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_7709430
loop_
_publ_author_name
'Nolan, Steven P.'
'Martynova, Ekaterina A.'
'Van Hecke, Kristof'
'Rizzolio, Flavio'
'Peng, Min'
'Cavarzenari, Enrico'
'Scattolin, Thomas'
_publ_section_title
;
 A simple synthetic entryway into new families of NHC-gold-amido complexes
 and their in vitro antitumor activity
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00239F
_journal_year                    2022
_chemical_formula_moiety         'C39 H44 Au N3 S'
_chemical_formula_sum            'C39 H44 Au N3 S'
_chemical_formula_weight         783.80
_chemical_name_systematic        SNEM_EM_111
_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
_audit_creation_date             2020-12-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-11-05 deposited with the CCDC.	2022-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.4560(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.8713(2)
_cell_length_b                   39.1909(3)
_cell_length_c                   11.13870(10)
_cell_measurement_reflns_used    16400
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      73.8140
_cell_measurement_theta_min      2.7360
_cell_volume                     6986.12(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -14.00   1.00    4.00    --  -41.68 -57.00-180.00  101
  2  ω    -87.00  -6.00   1.00    4.00    --  -41.68 125.00 -30.00   81
  3  ω     27.00  98.00   1.00    4.00    --   41.68-125.00 -30.00   71
  4  ω     34.00 135.00   1.00   10.00    --  106.01 -61.00-180.00  101
  5  ω     97.00 178.00   1.00   10.00    --  106.01 125.00 -30.00   81
  6  ω     34.00 135.00   1.00   10.00    --  106.01 -61.00 -60.00  101
  7  ω    103.00 178.00   1.00   10.00    --  106.01  77.00  30.00   75
  8  ω   -115.00 -14.00   1.00    4.00    --  -41.68 -57.00 -30.00  101
  9  ω   -116.00 -17.00   1.00    4.00    --  -41.68 -38.00  60.00   99
 10  ω     77.00 178.00   1.00   10.00    --  106.01  61.00 -90.00  101
 11  ω     78.00 178.00   1.00   10.00    --  106.01  30.00   0.00  100
 12  ω     33.00  95.00   1.00   10.00    --  106.01-125.00 150.00   62
 13  ω     53.00 178.00   1.00   10.00    --  106.01  15.00-180.00  125
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0552378000
_diffrn_orient_matrix_UB_12      -0.0206054000
_diffrn_orient_matrix_UB_13      0.0605191000
_diffrn_orient_matrix_UB_21      -0.0034216000
_diffrn_orient_matrix_UB_22      -0.0295506000
_diffrn_orient_matrix_UB_23      -0.0927422000
_diffrn_orient_matrix_UB_31      0.0787342000
_diffrn_orient_matrix_UB_32      -0.0157816000
_diffrn_orient_matrix_UB_33      0.0948102000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            48938
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        66.598
_diffrn_reflns_theta_max         66.598
_diffrn_reflns_theta_min         2.983
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.694
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3152
_exptl_crystal_preparation       synthesis
_exptl_crystal_recrystallization_method 'acetone/hexane slow diffusion'
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.032
_refine_diff_density_max         2.854
_refine_diff_density_min         -1.486
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     809
_refine_ls_number_reflns         12243
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0290P)²+4.5879P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0677
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10025
_reflns_number_total             12243
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00239f2.cif
_cod_data_source_block           em_111_2
_cod_database_code               7709430
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C39 H44 Au N3 S'
_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.
;
_reflns_odcompleteness_completeness 99.01
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25), C46(H46), C49(H49), C61(H61), C64(H64)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20),
 C29(H29), C30(H30), C31(H31), C32(H32), C36(H36), C37(H37), C38(H38), C39(H39),
  C42(H42), C43(H43), C44(H44), C52(H52), C53(H53), C57(H57), C58(H58),
 C59(H59), C71(H71), C72(H72), C73(H73), C74(H74), C75(H75), C76(H76), C77(H77),
  C78(H78)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C),
 C51(H51A,H51B,H51C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C65(H65A,H65B,
 H65C), C66(H66A,H66B,H66C)
;
_olex2_date_sample_data_collection 2020-12-11
_olex2_exptl_crystal_mounting_method 'mounted on a LithoLoop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.202
_oxdiff_exptl_absorpt_empirical_full_min 0.901
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 0.99114(2) 0.35112(2) 0.88395(2) 0.02200(5) Uani 1 1 d . . . . .
S1 S 0.77713(8) 0.31725(3) 1.10419(11) 0.0339(3) Uani 1 1 d . . . . .
N4 N 0.8977(2) 0.34024(9) 0.9596(3) 0.0249(8) Uani 1 1 d . . . . .
N5 N 1.0930(2) 0.33846(9) 0.7162(3) 0.0234(7) Uani 1 1 d . . . . .
N6 N 1.1159(2) 0.38947(9) 0.7891(3) 0.0229(7) Uani 1 1 d . . . . .
C1 C 1.1450(3) 0.35373(11) 0.6573(4) 0.0271(9) Uani 1 1 d . . . . .
H1 H 1.166015 0.343646 0.595898 0.033 Uiso 1 1 calc R U . . .
C2 C 1.1599(3) 0.38546(11) 0.7037(4) 0.0285(10) Uani 1 1 d . . . . .
H2 H 1.194115 0.402088 0.682264 0.034 Uiso 1 1 calc R U . . .
C3 C 1.0745(3) 0.36040(11) 0.7960(4) 0.0232(9) Uani 1 1 d . . . . .
C4 C 1.1164(3) 0.41975(11) 0.8626(4) 0.0267(9) Uani 1 1 d . . . . .
C5 C 1.1884(3) 0.42642(11) 0.9646(4) 0.0282(9) Uani 1 1 d . . . . .
C6 C 1.1876(3) 0.45583(13) 1.0347(5) 0.0382(11) Uani 1 1 d . . . . .
H6 H 1.234261 0.460784 1.106804 0.046 Uiso 1 1 calc R U . . .
C7 C 1.1203(3) 0.47788(14) 1.0017(6) 0.0505(15) Uani 1 1 d . . . . .
H7 H 1.121650 0.498037 1.049669 0.061 Uiso 1 1 calc R U . . .
C8 C 1.0515(3) 0.47073(13) 0.8996(6) 0.0463(14) Uani 1 1 d . . . . .
H8 H 1.005859 0.486253 0.877527 0.056 Uiso 1 1 calc R U . . .
C9 C 1.0467(3) 0.44122(12) 0.8273(5) 0.0325(10) Uani 1 1 d . . . . .
C10 C 0.9700(3) 0.43343(13) 0.7143(5) 0.0404(12) Uani 1 1 d . . . . .
H10 H 0.963189 0.408082 0.707790 0.048 Uiso 1 1 calc R U . . .
C11 C 0.9841(4) 0.44619(17) 0.5925(5) 0.0548(15) Uani 1 1 d . . . . .
H11A H 0.935240 0.440612 0.519793 0.082 Uiso 1 1 calc R U . . .
H11B H 1.033747 0.435150 0.582582 0.082 Uiso 1 1 calc R U . . .
H11C H 0.992251 0.470972 0.597350 0.082 Uiso 1 1 calc R U . . .
C12 C 0.8890(3) 0.44865(16) 0.7262(6) 0.0508(14) Uani 1 1 d . . . . .
H12A H 0.891815 0.473607 0.723976 0.076 Uiso 1 1 calc R U . . .
H12B H 0.881994 0.441396 0.806438 0.076 Uiso 1 1 calc R U . . .
H12C H 0.841336 0.440657 0.655706 0.076 Uiso 1 1 calc R U . . .
C13 C 1.2618(3) 0.40204(11) 1.0006(4) 0.0285(9) Uani 1 1 d . . . . .
H13 H 1.267400 0.392461 0.920442 0.034 Uiso 1 1 calc R U . . .
C14 C 1.3452(3) 0.41898(13) 1.0727(5) 0.0412(12) Uani 1 1 d . . . . .
H14A H 1.343512 0.426795 1.155413 0.062 Uiso 1 1 calc R U . . .
H14B H 1.354730 0.438523 1.024118 0.062 Uiso 1 1 calc R U . . .
H14C H 1.390618 0.402448 1.084602 0.062 Uiso 1 1 calc R U . . .
C15 C 1.2467(3) 0.37210(13) 1.0789(5) 0.0425(12) Uani 1 1 d . . . . .
H15A H 1.291454 0.355261 1.090887 0.064 Uiso 1 1 calc R U . . .
H15B H 1.192823 0.361454 1.034323 0.064 Uiso 1 1 calc R U . . .
H15C H 1.246032 0.380430 1.161523 0.064 Uiso 1 1 calc R U . . .
C16 C 1.0588(3) 0.30441(10) 0.6932(4) 0.0231(8) Uani 1 1 d . . . . .
C17 C 1.0967(3) 0.27847(11) 0.7763(4) 0.0253(9) Uani 1 1 d . . . . .
C18 C 1.0620(3) 0.24594(12) 0.7512(4) 0.0304(10) Uani 1 1 d . . . . .
H18 H 1.086555 0.227585 0.806065 0.037 Uiso 1 1 calc R U . . .
C19 C 0.9925(3) 0.24007(11) 0.6475(4) 0.0308(10) Uani 1 1 d . . . . .
H19 H 0.970243 0.217654 0.631008 0.037 Uiso 1 1 calc R U . . .
C20 C 0.9550(3) 0.26631(12) 0.5677(4) 0.0305(10) Uani 1 1 d . . . . .
H20 H 0.907150 0.261782 0.496825 0.037 Uiso 1 1 calc R U . . .
C21 C 0.9863(3) 0.29958(11) 0.5896(4) 0.0258(9) Uani 1 1 d . . . . .
C22 C 0.9440(3) 0.32890(12) 0.5045(4) 0.0340(11) Uani 1 1 d . . . . .
H22 H 0.967116 0.350617 0.549058 0.041 Uiso 1 1 calc R U . . .
C23 C 0.9653(4) 0.32782(17) 0.3833(5) 0.0542(16) Uani 1 1 d . . . . .
H23A H 1.025970 0.325842 0.402711 0.081 Uiso 1 1 calc R U . . .
H23B H 0.945818 0.348815 0.335167 0.081 Uiso 1 1 calc R U . . .
H23C H 0.937968 0.308109 0.332900 0.081 Uiso 1 1 calc R U . . .
C24 C 0.8493(4) 0.32935(16) 0.4788(5) 0.0513(15) Uani 1 1 d . . . . .
H24A H 0.824351 0.309012 0.430273 0.077 Uiso 1 1 calc R U . . .
H24B H 0.825471 0.349843 0.430387 0.077 Uiso 1 1 calc R U . . .
H24C H 0.837337 0.329473 0.559425 0.077 Uiso 1 1 calc R U . . .
C25 C 1.1739(3) 0.28508(12) 0.8888(4) 0.0304(10) Uani 1 1 d . . . . .
H25 H 1.172960 0.309738 0.911421 0.037 Uiso 1 1 calc R U . . .
C26 C 1.2535(3) 0.27918(15) 0.8546(5) 0.0418(12) Uani 1 1 d . . . . .
H26A H 1.258647 0.254866 0.837867 0.063 Uiso 1 1 calc R U . . .
H26B H 1.301982 0.286449 0.925108 0.063 Uiso 1 1 calc R U . . .
H26C H 1.250977 0.292422 0.778872 0.063 Uiso 1 1 calc R U . . .
C27 C 1.1759(3) 0.26441(19) 1.0061(5) 0.0567(17) Uani 1 1 d . . . . .
H27A H 1.122766 0.267265 1.023349 0.085 Uiso 1 1 calc R U . . .
H27B H 1.221783 0.272489 1.078907 0.085 Uiso 1 1 calc R U . . .
H27C H 1.184248 0.240230 0.991256 0.085 Uiso 1 1 calc R U . . .
C28 C 0.8459(3) 0.31263(10) 0.9106(4) 0.0244(9) Uani 1 1 d . . . . .
C29 C 0.8523(3) 0.29512(11) 0.8050(4) 0.0258(9) Uani 1 1 d . . . . .
H29 H 0.894267 0.301914 0.769703 0.031 Uiso 1 1 calc R U . . .
C30 C 0.8004(3) 0.26833(12) 0.7497(4) 0.0312(10) Uani 1 1 d . . . . .
H30 H 0.807363 0.257125 0.678052 0.037 Uiso 1 1 calc R U . . .
C31 C 0.7383(3) 0.25771(12) 0.7980(4) 0.0328(10) Uani 1 1 d . . . . .
H31 H 0.701197 0.239761 0.759124 0.039 Uiso 1 1 calc R U . . .
C32 C 0.7319(3) 0.27413(11) 0.9051(4) 0.0301(10) Uani 1 1 d . . . . .
H32 H 0.690148 0.267035 0.940362 0.036 Uiso 1 1 calc R U . . .
C33 C 0.7848(3) 0.30050(11) 0.9616(4) 0.0263(9) Uani 1 1 d . . . . .
C34 C 0.8770(3) 0.36440(11) 1.0356(4) 0.0263(9) Uani 1 1 d . . . . .
C35 C 0.8189(3) 0.35819(11) 1.1012(4) 0.0310(10) Uani 1 1 d . . . . .
C36 C 0.8008(3) 0.38292(13) 1.1758(5) 0.0383(12) Uani 1 1 d . . . . .
H36 H 0.759127 0.378611 1.214566 0.046 Uiso 1 1 calc R U . . .
C37 C 0.8426(3) 0.41446(13) 1.1961(5) 0.0400(12) Uani 1 1 d . . . . .
H37 H 0.832405 0.430777 1.252601 0.048 Uiso 1 1 calc R U . . .
C38 C 0.8984(3) 0.42112(13) 1.1323(5) 0.0380(11) Uani 1 1 d . . . . .
H38 H 0.926538 0.442453 1.143055 0.046 Uiso 1 1 calc R U . . .
C39 C 0.9140(3) 0.39650(12) 1.0511(4) 0.0299(10) Uani 1 1 d . . . . .
H39 H 0.951138 0.401937 1.005167 0.036 Uiso 1 1 calc R U . . .
Au2 Au 0.43219(2) 0.39914(2) 0.58965(2) 0.01933(5) Uani 1 1 d . . . . .
S2 S 0.15416(8) 0.44764(3) 0.35966(13) 0.0415(3) Uani 1 1 d . . . . .
N1 N 0.5794(2) 0.35349(8) 0.6862(3) 0.0199(7) Uani 1 1 d . . . . .
N2 N 0.6200(2) 0.40458(8) 0.6743(3) 0.0206(7) Uani 1 1 d . . . . .
N3 N 0.3096(2) 0.41219(9) 0.5258(3) 0.0235(7) Uani 1 1 d . . . . .
C40 C 0.6197(3) 0.44075(10) 0.6459(4) 0.0230(9) Uani 1 1 d . . . . .
C41 C 0.6240(3) 0.45018(11) 0.5275(4) 0.0259(9) Uani 1 1 d . . . . .
C42 C 0.6254(3) 0.48489(12) 0.5028(5) 0.0349(11) Uani 1 1 d . . . . .
H42 H 0.629249 0.492214 0.423547 0.042 Uiso 1 1 calc R U . . .
C43 C 0.6213(3) 0.50897(12) 0.5912(5) 0.0375(11) Uani 1 1 d . . . . .
H43 H 0.623425 0.532601 0.573417 0.045 Uiso 1 1 calc R U . . .
C44 C 0.6141(3) 0.49843(12) 0.7055(5) 0.0359(11) Uani 1 1 d . . . . .
H44 H 0.609664 0.515136 0.764791 0.043 Uiso 1 1 calc R U . . .
C45 C 0.6131(3) 0.46415(11) 0.7364(4) 0.0300(10) Uani 1 1 d . . . . .
C46 C 0.6051(4) 0.45316(12) 0.8619(5) 0.0412(12) Uani 1 1 d . . . . .
H46 H 0.583093 0.429281 0.851906 0.049 Uiso 1 1 calc R U . . .
C47 C 0.5452(4) 0.47499(16) 0.9054(5) 0.0516(15) Uani 1 1 d . . . . .
H47A H 0.566981 0.498320 0.921071 0.077 Uiso 1 1 calc R U . . .
H47B H 0.539440 0.465492 0.983597 0.077 Uiso 1 1 calc R U . . .
H47C H 0.490502 0.475287 0.839671 0.077 Uiso 1 1 calc R U . . .
C48 C 0.6897(4) 0.45269(19) 0.9619(5) 0.0642(18) Uani 1 1 d . . . . .
H48A H 0.727166 0.437534 0.935092 0.096 Uiso 1 1 calc R U . . .
H48B H 0.684085 0.444411 1.041813 0.096 Uiso 1 1 calc R U . . .
H48C H 0.712961 0.475828 0.973798 0.096 Uiso 1 1 calc R U . . .
C49 C 0.6231(3) 0.42416(12) 0.4261(4) 0.0342(11) Uani 1 1 d . . . . .
H49 H 0.628525 0.401114 0.466441 0.041 Uiso 1 1 calc R U . . .
C50 C 0.5433(5) 0.4245(2) 0.3211(6) 0.083(3) Uani 1 1 d . . . . .
H50A H 0.537256 0.446318 0.276160 0.125 Uiso 1 1 calc R U . . .
H50B H 0.496781 0.421532 0.355013 0.125 Uiso 1 1 calc R U . . .
H50C H 0.542983 0.405822 0.262361 0.125 Uiso 1 1 calc R U . . .
C51 C 0.6958(5) 0.4284(2) 0.3767(8) 0.091(3) Uani 1 1 d . . . . .
H51A H 0.693037 0.410972 0.312490 0.136 Uiso 1 1 calc R U . . .
H51B H 0.748177 0.425979 0.446529 0.136 Uiso 1 1 calc R U . . .
H51C H 0.693532 0.451128 0.338789 0.136 Uiso 1 1 calc R U . . .
C52 C 0.6915(3) 0.38458(11) 0.7202(4) 0.0259(9) Uani 1 1 d . . . . .
H52 H 0.747767 0.392227 0.742735 0.031 Uiso 1 1 calc R U . . .
C53 C 0.6656(3) 0.35234(11) 0.7267(4) 0.0240(9) Uani 1 1 d . . . . .
H53 H 0.699762 0.332752 0.753665 0.029 Uiso 1 1 calc R U . . .
C54 C 0.5512(3) 0.38554(10) 0.6534(4) 0.0206(8) Uani 1 1 d . . . . .
C55 C 0.5239(2) 0.32469(10) 0.6696(4) 0.0202(8) Uani 1 1 d . . . . .
C56 C 0.4947(3) 0.31009(10) 0.5490(4) 0.0254(9) Uani 1 1 d . . . . .
C57 C 0.4381(3) 0.28290(11) 0.5326(5) 0.0314(10) Uani 1 1 d . . . . .
H57 H 0.417087 0.272091 0.452420 0.038 Uiso 1 1 calc R U . . .
C58 C 0.4127(3) 0.27178(11) 0.6319(5) 0.0357(11) Uani 1 1 d . . . . .
H58 H 0.373558 0.253630 0.619034 0.043 Uiso 1 1 calc R U . . .
C59 C 0.4433(3) 0.28658(11) 0.7494(5) 0.0324(10) Uani 1 1 d . . . . .
H59 H 0.425494 0.278195 0.816672 0.039 Uiso 1 1 calc R U . . .
C60 C 0.4999(3) 0.31365(11) 0.7722(4) 0.0247(9) Uani 1 1 d . . . . .
C61 C 0.5310(3) 0.33075(12) 0.9016(4) 0.0331(10) Uani 1 1 d . . . . .
H61 H 0.587085 0.340871 0.911285 0.040 Uiso 1 1 calc R U . . .
C62 C 0.4729(4) 0.35952(14) 0.9124(5) 0.0543(16) Uani 1 1 d . . . . .
H62A H 0.468360 0.376285 0.845227 0.081 Uiso 1 1 calc R U . . .
H62B H 0.495604 0.370611 0.995080 0.081 Uiso 1 1 calc R U . . .
H62C H 0.417531 0.350192 0.903805 0.081 Uiso 1 1 calc R U . . .
C63 C 0.5406(3) 0.30614(13) 1.0111(4) 0.0384(11) Uani 1 1 d . . . . .
H63A H 0.485303 0.298245 1.010321 0.058 Uiso 1 1 calc R U . . .
H63B H 0.568287 0.317802 1.091245 0.058 Uiso 1 1 calc R U . . .
H63C H 0.574322 0.286525 1.002178 0.058 Uiso 1 1 calc R U . . .
C64 C 0.5240(3) 0.32186(11) 0.4397(4) 0.0295(10) Uani 1 1 d . . . . .
H64 H 0.552494 0.344377 0.463756 0.035 Uiso 1 1 calc R U . . .
C65 C 0.5878(3) 0.29703(15) 0.4186(5) 0.0451(13) Uani 1 1 d . . . . .
H65A H 0.632689 0.293418 0.498572 0.068 Uiso 1 1 calc R U . . .
H65B H 0.611186 0.306473 0.355681 0.068 Uiso 1 1 calc R U . . .
H65C H 0.560401 0.275211 0.388071 0.068 Uiso 1 1 calc R U . . .
C66 C 0.4512(3) 0.32710(15) 0.3179(5) 0.0450(13) Uani 1 1 d . . . . .
H66A H 0.423704 0.305167 0.289546 0.068 Uiso 1 1 calc R U . . .
H66B H 0.472189 0.336451 0.252186 0.068 Uiso 1 1 calc R U . . .
H66C H 0.410875 0.343035 0.333893 0.068 Uiso 1 1 calc R U . . .
C67 C 0.2805(3) 0.43896(10) 0.5825(4) 0.0249(9) Uani 1 1 d . . . . .
C68 C 0.2518(3) 0.39120(11) 0.4423(4) 0.0269(9) Uani 1 1 d . . . . .
C69 C 0.2065(3) 0.45674(11) 0.5207(5) 0.0302(10) Uani 1 1 d . . . . .
C70 C 0.1744(3) 0.40314(12) 0.3630(5) 0.0340(10) Uani 1 1 d . . . . .
C71 C 0.2685(3) 0.35627(11) 0.4339(4) 0.0284(9) Uani 1 1 d . . . . .
H71 H 0.319914 0.347100 0.486503 0.034 Uiso 1 1 calc R U . . .
C72 C 0.2114(3) 0.33490(12) 0.3504(5) 0.0350(11) Uani 1 1 d . . . . .
H72 H 0.224576 0.311483 0.345564 0.042 Uiso 1 1 calc R U . . .
C73 C 0.1352(3) 0.34738(14) 0.2739(5) 0.0450(13) Uani 1 1 d . . . . .
H73 H 0.096360 0.332804 0.216105 0.054 Uiso 1 1 calc R U . . .
C74 C 0.1168(3) 0.38154(14) 0.2833(5) 0.0439(13) Uani 1 1 d . . . . .
H74 H 0.063906 0.390192 0.234283 0.053 Uiso 1 1 calc R U . . .
C75 C 0.3238(3) 0.44898(11) 0.7071(4) 0.0291(10) Uani 1 1 d . . . . .
H75 H 0.374635 0.437898 0.751736 0.035 Uiso 1 1 calc R U . . .
C76 C 0.2936(3) 0.47479(12) 0.7664(5) 0.0362(11) Uani 1 1 d . . . . .
H76 H 0.324854 0.481354 0.850101 0.043 Uiso 1 1 calc R U . . .
C77 C 0.2196(3) 0.49096(13) 0.7061(5) 0.0432(13) Uani 1 1 d . . . . .
H77 H 0.198965 0.508220 0.748300 0.052 Uiso 1 1 calc R U . . .
C78 C 0.1756(3) 0.48186(12) 0.5838(5) 0.0410(12) Uani 1 1 d . . . . .
H78 H 0.123814 0.492675 0.541807 0.049 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 0.0181 0.0091 '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'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -5 7 0.0348
10 -11 0 0.0220
5 0 -7 0.0342
-8 10 -2 0.0165
9 3 2 0.0155
-3 19 -3 0.0096
-4 -23 2 0.0119
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
C3 Au1 N4 174.91(15) . . ?
C35 S1 C33 100.3(2) . . ?
C28 N4 Au1 118.0(3) . . ?
C34 N4 Au1 118.9(3) . . ?
C34 N4 C28 121.5(4) . . ?
C1 N5 C16 126.3(3) . . ?
C3 N5 C1 110.6(3) . . ?
C3 N5 C16 123.1(3) . . ?
C2 N6 C4 125.0(4) . . ?
C3 N6 C2 109.9(4) . . ?
C3 N6 C4 125.0(4) . . ?
N5 C1 H1 126.7 . . ?
C2 C1 N5 106.7(4) . . ?
C2 C1 H1 126.7 . . ?
N6 C2 H2 126.4 . . ?
C1 C2 N6 107.1(4) . . ?
C1 C2 H2 126.4 . . ?
N5 C3 Au1 124.0(3) . . ?
N5 C3 N6 105.7(4) . . ?
N6 C3 Au1 129.9(3) . . ?
C5 C4 N6 117.6(4) . . ?
C9 C4 N6 118.9(4) . . ?
C9 C4 C5 123.5(4) . . ?
C4 C5 C13 121.6(4) . . ?
C6 C5 C4 116.7(4) . . ?
C6 C5 C13 121.7(4) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.4(5) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.1(5) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 119.1 . . ?
C7 C8 C9 121.7(5) . . ?
C9 C8 H8 119.1 . . ?
C4 C9 C10 122.1(4) . . ?
C8 C9 C4 116.5(4) . . ?
C8 C9 C10 121.4(4) . . ?
C9 C10 H10 107.9 . . ?
C9 C10 C11 109.7(4) . . ?
C9 C10 C12 113.4(5) . . ?
C11 C10 H10 107.9 . . ?
C11 C10 C12 110.0(4) . . ?
C12 C10 H10 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 H13 107.5 . . ?
C5 C13 C14 113.8(4) . . ?
C5 C13 C15 111.3(4) . . ?
C14 C13 H13 107.5 . . ?
C15 C13 H13 107.5 . . ?
C15 C13 C14 109.0(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N5 119.0(4) . . ?
C17 C16 C21 123.2(4) . . ?
C21 C16 N5 117.8(4) . . ?
C16 C17 C18 117.5(4) . . ?
C16 C17 C25 121.3(4) . . ?
C18 C17 C25 121.2(4) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(4) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.7(4) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.9(4) . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C22 121.8(4) . . ?
C20 C21 C16 116.8(4) . . ?
C20 C21 C22 121.4(4) . . ?
C21 C22 H22 107.6 . . ?
C21 C22 C24 112.5(4) . . ?
C23 C22 C21 109.9(4) . . ?
C23 C22 H22 107.6 . . ?
C23 C22 C24 111.4(4) . . ?
C24 C22 H22 107.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C25 H25 107.2 . . ?
C17 C25 C26 111.2(4) . . ?
C17 C25 C27 113.3(4) . . ?
C26 C25 H25 107.2 . . ?
C26 C25 C27 110.5(4) . . ?
C27 C25 H25 107.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 C29 120.5(4) . . ?
N4 C28 C33 123.7(4) . . ?
C29 C28 C33 115.9(4) . . ?
C28 C29 H29 118.6 . . ?
C30 C29 C28 122.9(4) . . ?
C30 C29 H29 118.6 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.4(4) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 121.0 . . ?
C30 C31 C32 117.9(4) . . ?
C32 C31 H31 121.0 . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 121.5(4) . . ?
C33 C32 H32 119.2 . . ?
C28 C33 S1 120.7(3) . . ?
C32 C33 S1 117.9(3) . . ?
C32 C33 C28 121.3(4) . . ?
N4 C34 C35 123.2(4) . . ?
N4 C34 C39 120.2(4) . . ?
C39 C34 C35 116.6(4) . . ?
C34 C35 S1 120.9(3) . . ?
C36 C35 S1 117.8(4) . . ?
C36 C35 C34 120.9(4) . . ?
C35 C36 H36 119.2 . . ?
C35 C36 C37 121.5(5) . . ?
C37 C36 H36 119.2 . . ?
C36 C37 H37 120.8 . . ?
C38 C37 C36 118.3(4) . . ?
C38 C37 H37 120.8 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.2(5) . . ?
C39 C38 H38 119.9 . . ?
C34 C39 C38 122.2(4) . . ?
C34 C39 H39 118.9 . . ?
C38 C39 H39 118.9 . . ?
C54 Au2 N3 178.84(15) . . ?
C69 S2 C70 98.4(2) . . ?
C53 N1 C55 126.2(3) . . ?
C54 N1 C53 111.2(3) . . ?
C54 N1 C55 122.4(3) . . ?
C52 N2 C40 124.9(3) . . ?
C54 N2 C40 124.3(3) . . ?
C54 N2 C52 110.7(3) . . ?
C67 N3 Au2 119.9(3) . . ?
C68 N3 Au2 120.6(3) . . ?
C68 N3 C67 118.6(4) . . ?
C41 C40 N2 117.8(4) . . ?
C45 C40 N2 118.8(4) . . ?
C45 C40 C41 123.4(4) . . ?
C40 C41 C49 122.3(4) . . ?
C42 C41 C40 117.1(4) . . ?
C42 C41 C49 120.5(4) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 C41 121.4(4) . . ?
C43 C42 H42 119.3 . . ?
C42 C43 H43 120.3 . . ?
C44 C43 C42 119.5(4) . . ?
C44 C43 H43 120.3 . . ?
C43 C44 H44 119.0 . . ?
C43 C44 C45 122.0(4) . . ?
C45 C44 H44 119.0 . . ?
C40 C45 C46 122.2(4) . . ?
C44 C45 C40 116.6(4) . . ?
C44 C45 C46 121.2(4) . . ?
C45 C46 H46 107.6 . . ?
C45 C46 C47 113.5(4) . . ?
C47 C46 H46 107.6 . . ?
C48 C46 C45 110.3(5) . . ?
C48 C46 H46 107.6 . . ?
C48 C46 C47 110.0(5) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C41 C49 H49 107.2 . . ?
C50 C49 C41 112.1(5) . . ?
C50 C49 H49 107.2 . . ?
C50 C49 C51 110.7(6) . . ?
C51 C49 C41 112.3(4) . . ?
C51 C49 H49 107.2 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N2 C52 H52 126.6 . . ?
C53 C52 N2 106.8(4) . . ?
C53 C52 H52 126.6 . . ?
N1 C53 H53 126.9 . . ?
C52 C53 N1 106.2(4) . . ?
C52 C53 H53 126.9 . . ?
N1 C54 Au2 125.2(3) . . ?
N2 C54 Au2 129.7(3) . . ?
N2 C54 N1 105.1(3) . . ?
C56 C55 N1 117.5(4) . . ?
C60 C55 N1 118.9(4) . . ?
C60 C55 C56 123.6(4) . . ?
C55 C56 C57 117.0(4) . . ?
C55 C56 C64 122.6(4) . . ?
C57 C56 C64 120.3(4) . . ?
C56 C57 H57 119.8 . . ?
C58 C57 C56 120.5(4) . . ?
C58 C57 H57 119.8 . . ?
C57 C58 H58 119.6 . . ?
C59 C58 C57 120.8(4) . . ?
C59 C58 H58 119.6 . . ?
C58 C59 H59 119.2 . . ?
C58 C59 C60 121.6(4) . . ?
C60 C59 H59 119.2 . . ?
C55 C60 C61 122.4(4) . . ?
C59 C60 C55 116.4(4) . . ?
C59 C60 C61 121.2(4) . . ?
C60 C61 H61 107.9 . . ?
C62 C61 C60 111.3(4) . . ?
C62 C61 H61 107.9 . . ?
C62 C61 C63 108.3(4) . . ?
C63 C61 C60 113.4(4) . . ?
C63 C61 H61 107.9 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C56 C64 H64 107.6 . . ?
C56 C64 C66 112.1(4) . . ?
C65 C64 C56 110.7(4) . . ?
C65 C64 H64 107.6 . . ?
C65 C64 C66 111.0(4) . . ?
C66 C64 H64 107.6 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N3 C67 C69 122.6(4) . . ?
N3 C67 C75 120.8(4) . . ?
C75 C67 C69 116.6(4) . . ?
N3 C68 C70 122.7(4) . . ?
N3 C68 C71 120.6(4) . . ?
C70 C68 C71 116.6(4) . . ?
C67 C69 S2 118.5(4) . . ?
C78 C69 S2 120.3(4) . . ?
C78 C69 C67 121.1(5) . . ?
C68 C70 S2 118.3(4) . . ?
C74 C70 S2 119.9(4) . . ?
C74 C70 C68 121.7(5) . . ?
C68 C71 H71 119.3 . . ?
C72 C71 C68 121.3(4) . . ?
C72 C71 H71 119.3 . . ?
C71 C72 H72 119.6 . . ?
C73 C72 C71 120.7(5) . . ?
C73 C72 H72 119.6 . . ?
C72 C73 H73 120.7 . . ?
C74 C73 C72 118.7(5) . . ?
C74 C73 H73 120.7 . . ?
C70 C74 C73 120.9(5) . . ?
C70 C74 H74 119.5 . . ?
C73 C74 H74 119.5 . . ?
C67 C75 H75 119.4 . . ?
C76 C75 C67 121.3(4) . . ?
C76 C75 H75 119.4 . . ?
C75 C76 H76 119.4 . . ?
C77 C76 C75 121.2(5) . . ?
C77 C76 H76 119.4 . . ?
C76 C77 H77 120.4 . . ?
C76 C77 C78 119.1(5) . . ?
C78 C77 H77 120.4 . . ?
C69 C78 H78 119.7 . . ?
C77 C78 C69 120.6(5) . . ?
C77 C78 H78 119.7 . . ?
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 N4 2.053(3) . ?
Au1 C3 1.986(4) . ?
S1 C33 1.761(4) . ?
S1 C35 1.757(5) . ?
N4 C28 1.390(6) . ?
N4 C34 1.387(5) . ?
N5 C1 1.387(5) . ?
N5 C3 1.342(5) . ?
N5 C16 1.445(5) . ?
N6 C2 1.388(6) . ?
N6 C3 1.351(5) . ?
N6 C4 1.440(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.340(6) . ?
C2 H2 0.9500 . ?
C4 C5 1.401(6) . ?
C4 C9 1.398(6) . ?
C5 C6 1.395(6) . ?
C5 C13 1.515(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.380(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.373(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.397(7) . ?
C9 C10 1.523(7) . ?
C10 H10 1.0000 . ?
C10 C11 1.533(8) . ?
C10 C12 1.536(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.532(6) . ?
C13 C15 1.531(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.387(6) . ?
C16 C21 1.403(6) . ?
C17 C18 1.393(6) . ?
C17 C25 1.517(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.381(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.375(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.399(6) . ?
C21 C22 1.516(6) . ?
C22 H22 1.0000 . ?
C22 C23 1.504(7) . ?
C22 C24 1.532(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.525(7) . ?
C25 C27 1.528(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.395(6) . ?
C28 C33 1.407(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.389(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.381(6) . ?
C34 C35 1.417(7) . ?
C34 C39 1.391(6) . ?
C35 C36 1.372(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.405(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.373(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.403(6) . ?
C39 H39 0.9500 . ?
Au2 N3 2.028(3) . ?
Au2 C54 1.979(4) . ?
S2 C69 1.767(5) . ?
S2 C70 1.775(5) . ?
N1 C53 1.381(5) . ?
N1 C54 1.352(5) . ?
N1 C55 1.440(5) . ?
N2 C40 1.452(5) . ?
N2 C52 1.393(5) . ?
N2 C54 1.337(5) . ?
N3 C67 1.392(5) . ?
N3 C68 1.385(6) . ?
C40 C41 1.394(6) . ?
C40 C45 1.393(6) . ?
C41 C42 1.390(6) . ?
C41 C49 1.518(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.381(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.380(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.388(6) . ?
C45 C46 1.509(6) . ?
C46 H46 1.0000 . ?
C46 C47 1.516(8) . ?
C46 C48 1.507(8) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49 1.0000 . ?
C49 C50 1.477(8) . ?
C49 C51 1.505(8) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52 0.9500 . ?
C52 C53 1.346(6) . ?
C53 H53 0.9500 . ?
C55 C56 1.398(6) . ?
C55 C60 1.397(6) . ?
C56 C57 1.404(6) . ?
C56 C64 1.524(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.377(7) . ?
C58 H58 0.9500 . ?
C58 C59 1.374(7) . ?
C59 H59 0.9500 . ?
C59 C60 1.395(6) . ?
C60 C61 1.524(6) . ?
C61 H61 1.0000 . ?
C61 C62 1.523(7) . ?
C61 C63 1.523(6) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64 1.0000 . ?
C64 C65 1.522(6) . ?
C64 C66 1.529(7) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C69 1.405(6) . ?
C67 C75 1.404(6) . ?
C68 C70 1.406(6) . ?
C68 C71 1.407(6) . ?
C69 C78 1.402(7) . ?
C70 C74 1.379(7) . ?
C71 H71 0.9500 . ?
C71 C72 1.389(7) . ?
C72 H72 0.9500 . ?
C72 C73 1.387(7) . ?
C73 H73 0.9500 . ?
C73 C74 1.385(8) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C75 C76 1.389(6) . ?
C76 H76 0.9500 . ?
C76 C77 1.372(7) . ?
C77 H77 0.9500 . ?
C77 C78 1.376(8) . ?
C78 H78 0.9500 . ?
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 N4 C28 C29 -6.2(5) . . . . ?
Au1 N4 C28 C33 173.8(3) . . . . ?
Au1 N4 C34 C35 -174.2(3) . . . . ?
Au1 N4 C34 C39 5.5(5) . . . . ?
S1 C35 C36 C37 169.0(4) . . . . ?
N4 C28 C29 C30 -177.6(4) . . . . ?
N4 C28 C33 S1 -6.6(6) . . . . ?
N4 C28 C33 C32 176.5(4) . . . . ?
N4 C34 C35 S1 7.1(6) . . . . ?
N4 C34 C35 C36 179.7(4) . . . . ?
N4 C34 C39 C38 -176.5(4) . . . . ?
N5 C1 C2 N6 -0.9(5) . . . . ?
N5 C16 C17 C18 -180.0(4) . . . . ?
N5 C16 C17 C25 -1.0(6) . . . . ?
N5 C16 C21 C20 178.9(4) . . . . ?
N5 C16 C21 C22 -0.7(6) . . . . ?
N6 C4 C5 C6 -179.8(4) . . . . ?
N6 C4 C5 C13 -2.6(6) . . . . ?
N6 C4 C9 C8 -178.3(4) . . . . ?
N6 C4 C9 C10 0.5(7) . . . . ?
C1 N5 C3 Au1 172.2(3) . . . . ?
C1 N5 C3 N6 -1.0(5) . . . . ?
C1 N5 C16 C17 99.6(5) . . . . ?
C1 N5 C16 C21 -82.7(5) . . . . ?
C2 N6 C3 Au1 -172.2(3) . . . . ?
C2 N6 C3 N5 0.4(5) . . . . ?
C2 N6 C4 C5 -73.8(6) . . . . ?
C2 N6 C4 C9 104.8(5) . . . . ?
C3 N5 C1 C2 1.2(5) . . . . ?
C3 N5 C16 C17 -83.7(5) . . . . ?
C3 N5 C16 C21 94.0(5) . . . . ?
C3 N6 C2 C1 0.3(5) . . . . ?
C3 N6 C4 C5 104.1(5) . . . . ?
C3 N6 C4 C9 -77.3(5) . . . . ?
C4 N6 C2 C1 178.5(4) . . . . ?
C4 N6 C3 Au1 9.6(6) . . . . ?
C4 N6 C3 N5 -177.8(4) . . . . ?
C4 C5 C6 C7 -2.5(8) . . . . ?
C4 C5 C13 C14 155.8(4) . . . . ?
C4 C5 C13 C15 -80.6(5) . . . . ?
C4 C9 C10 C11 -83.8(6) . . . . ?
C4 C9 C10 C12 152.8(5) . . . . ?
C5 C4 C9 C8 0.2(7) . . . . ?
C5 C4 C9 C10 179.0(4) . . . . ?
C5 C6 C7 C8 1.5(9) . . . . ?
C6 C5 C13 C14 -27.1(6) . . . . ?
C6 C5 C13 C15 96.5(5) . . . . ?
C6 C7 C8 C9 0.6(10) . . . . ?
C7 C8 C9 C4 -1.4(8) . . . . ?
C7 C8 C9 C10 179.9(5) . . . . ?
C8 C9 C10 C11 94.8(6) . . . . ?
C8 C9 C10 C12 -28.5(7) . . . . ?
C9 C4 C5 C6 1.7(7) . . . . ?
C9 C4 C5 C13 178.9(4) . . . . ?
C13 C5 C6 C7 -179.8(5) . . . . ?
C16 N5 C1 C2 178.3(4) . . . . ?
C16 N5 C3 Au1 -5.0(6) . . . . ?
C16 N5 C3 N6 -178.2(4) . . . . ?
C16 C17 C18 C19 -0.1(6) . . . . ?
C16 C17 C25 C26 -91.0(5) . . . . ?
C16 C17 C25 C27 143.8(5) . . . . ?
C16 C21 C22 C23 102.3(5) . . . . ?
C16 C21 C22 C24 -133.1(5) . . . . ?
C17 C16 C21 C20 -3.5(6) . . . . ?
C17 C16 C21 C22 176.9(4) . . . . ?
C17 C18 C19 C20 -1.1(7) . . . . ?
C18 C17 C25 C26 87.9(5) . . . . ?
C18 C17 C25 C27 -37.3(6) . . . . ?
C18 C19 C20 C21 0.0(7) . . . . ?
C19 C20 C21 C16 2.2(6) . . . . ?
C19 C20 C21 C22 -178.2(4) . . . . ?
C20 C21 C22 C23 -77.4(6) . . . . ?
C20 C21 C22 C24 47.3(6) . . . . ?
C21 C16 C17 C18 2.5(6) . . . . ?
C21 C16 C17 C25 -178.6(4) . . . . ?
C25 C17 C18 C19 -179.1(4) . . . . ?
C28 N4 C34 C35 20.4(6) . . . . ?
C28 N4 C34 C39 -159.9(4) . . . . ?
C28 C29 C30 C31 0.2(7) . . . . ?
C29 C28 C33 S1 173.3(3) . . . . ?
C29 C28 C33 C32 -3.6(6) . . . . ?
C29 C30 C31 C32 -1.9(7) . . . . ?
C30 C31 C32 C33 0.8(7) . . . . ?
C31 C32 C33 S1 -174.9(3) . . . . ?
C31 C32 C33 C28 2.1(7) . . . . ?
C33 S1 C35 C34 -26.8(4) . . . . ?
C33 S1 C35 C36 160.4(4) . . . . ?
C33 C28 C29 C30 2.5(6) . . . . ?
C34 N4 C28 C29 159.3(4) . . . . ?
C34 N4 C28 C33 -20.7(6) . . . . ?
C34 C35 C36 C37 -3.8(7) . . . . ?
C35 S1 C33 C28 26.5(4) . . . . ?
C35 S1 C33 C32 -156.4(4) . . . . ?
C35 C34 C39 C38 3.2(7) . . . . ?
C35 C36 C37 C38 4.5(8) . . . . ?
C36 C37 C38 C39 -1.3(7) . . . . ?
C37 C38 C39 C34 -2.5(7) . . . . ?
C39 C34 C35 S1 -172.6(3) . . . . ?
C39 C34 C35 C36 0.0(7) . . . . ?
Au2 N3 C67 C69 158.1(3) . . . . ?
Au2 N3 C67 C75 -23.3(5) . . . . ?
Au2 N3 C68 C70 -157.9(3) . . . . ?
Au2 N3 C68 C71 22.5(5) . . . . ?
S2 C69 C78 C77 -174.8(4) . . . . ?
S2 C70 C74 C73 172.6(4) . . . . ?
N1 C55 C56 C57 -177.5(4) . . . . ?
N1 C55 C56 C64 4.4(6) . . . . ?
N1 C55 C60 C59 177.3(4) . . . . ?
N1 C55 C60 C61 -0.7(6) . . . . ?
N2 C40 C41 C42 -178.7(4) . . . . ?
N2 C40 C41 C49 4.2(6) . . . . ?
N2 C40 C45 C44 179.2(4) . . . . ?
N2 C40 C45 C46 -0.9(7) . . . . ?
N2 C52 C53 N1 -0.7(5) . . . . ?
N3 C67 C69 S2 -6.6(6) . . . . ?
N3 C67 C69 C78 175.1(4) . . . . ?
N3 C67 C75 C76 -177.5(4) . . . . ?
N3 C68 C70 S2 6.0(6) . . . . ?
N3 C68 C70 C74 -178.0(5) . . . . ?
N3 C68 C71 C72 -179.8(4) . . . . ?
C40 N2 C52 C53 -176.3(4) . . . . ?
C40 N2 C54 Au2 -3.5(6) . . . . ?
C40 N2 C54 N1 176.7(3) . . . . ?
C40 C41 C42 C43 -1.0(7) . . . . ?
C40 C41 C49 C50 108.1(6) . . . . ?
C40 C41 C49 C51 -126.6(6) . . . . ?
C40 C45 C46 C47 -141.2(5) . . . . ?
C40 C45 C46 C48 94.9(6) . . . . ?
C41 C40 C45 C44 -2.4(7) . . . . ?
C41 C40 C45 C46 177.5(4) . . . . ?
C41 C42 C43 C44 -1.2(8) . . . . ?
C42 C41 C49 C50 -68.9(7) . . . . ?
C42 C41 C49 C51 56.4(7) . . . . ?
C42 C43 C44 C45 1.8(8) . . . . ?
C43 C44 C45 C40 -0.1(7) . . . . ?
C43 C44 C45 C46 -180.0(5) . . . . ?
C44 C45 C46 C47 38.8(7) . . . . ?
C44 C45 C46 C48 -85.2(6) . . . . ?
C45 C40 C41 C42 2.9(7) . . . . ?
C45 C40 C41 C49 -174.2(4) . . . . ?
C49 C41 C42 C43 176.1(5) . . . . ?
C52 N2 C40 C41 84.5(5) . . . . ?
C52 N2 C40 C45 -97.0(5) . . . . ?
C52 N2 C54 Au2 179.7(3) . . . . ?
C52 N2 C54 N1 -0.1(4) . . . . ?
C53 N1 C54 Au2 179.8(3) . . . . ?
C53 N1 C54 N2 -0.4(4) . . . . ?
C53 N1 C55 C56 -93.4(5) . . . . ?
C53 N1 C55 C60 88.9(5) . . . . ?
C54 N1 C53 C52 0.7(5) . . . . ?
C54 N1 C55 C56 81.3(5) . . . . ?
C54 N1 C55 C60 -96.3(5) . . . . ?
C54 N2 C40 C41 -91.8(5) . . . . ?
C54 N2 C40 C45 86.7(5) . . . . ?
C54 N2 C52 C53 0.5(5) . . . . ?
C55 N1 C53 C52 176.0(4) . . . . ?
C55 N1 C54 Au2 4.3(5) . . . . ?
C55 N1 C54 N2 -175.9(3) . . . . ?
C55 C56 C57 C58 0.7(6) . . . . ?
C55 C56 C64 C65 102.3(5) . . . . ?
C55 C56 C64 C66 -133.2(4) . . . . ?
C55 C60 C61 C62 90.1(5) . . . . ?
C55 C60 C61 C63 -147.6(4) . . . . ?
C56 C55 C60 C59 -0.2(6) . . . . ?
C56 C55 C60 C61 -178.2(4) . . . . ?
C56 C57 C58 C59 -1.2(7) . . . . ?
C57 C56 C64 C65 -75.7(5) . . . . ?
C57 C56 C64 C66 48.8(6) . . . . ?
C57 C58 C59 C60 1.0(7) . . . . ?
C58 C59 C60 C55 -0.3(7) . . . . ?
C58 C59 C60 C61 177.7(4) . . . . ?
C59 C60 C61 C62 -87.8(5) . . . . ?
C59 C60 C61 C63 34.5(6) . . . . ?
C60 C55 C56 C57 0.0(6) . . . . ?
C60 C55 C56 C64 -178.0(4) . . . . ?
C64 C56 C57 C58 178.7(4) . . . . ?
C67 N3 C68 C70 33.5(6) . . . . ?
C67 N3 C68 C71 -146.0(4) . . . . ?
C67 C69 C78 C77 3.5(7) . . . . ?
C67 C75 C76 C77 1.3(7) . . . . ?
C68 N3 C67 C69 -33.2(6) . . . . ?
C68 N3 C67 C75 145.3(4) . . . . ?
C68 C70 C74 C73 -3.3(8) . . . . ?
C68 C71 C72 C73 -1.1(7) . . . . ?
C69 S2 C70 C68 -35.8(4) . . . . ?
C69 S2 C70 C74 148.1(4) . . . . ?
C69 C67 C75 C76 1.1(6) . . . . ?
C70 S2 C69 C67 36.1(4) . . . . ?
C70 S2 C69 C78 -145.6(4) . . . . ?
C70 C68 C71 C72 0.6(7) . . . . ?
C71 C68 C70 S2 -174.5(3) . . . . ?
C71 C68 C70 C74 1.5(7) . . . . ?
C71 C72 C73 C74 -0.7(8) . . . . ?
C72 C73 C74 C70 2.8(9) . . . . ?
C75 C67 C69 S2 174.8(3) . . . . ?
C75 C67 C69 C78 -3.5(6) . . . . ?
C75 C76 C77 C78 -1.4(8) . . . . ?
C76 C77 C78 C69 -0.9(8) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.6535 -5.4460 6.5505 0.4726 -0.4488 0.7585
9.5852 -10.6279 -0.3379 -0.3309 0.3126 0.8904
4.8099 -0.3074 -7.1669 -0.6931 0.6573 -0.2959
-7.8127 10.4786 -2.2530 0.0793 -0.0740 -0.9941
9.3128 2.6253 1.5970 -0.4719 -0.2576 0.8432
-2.9213 19.3290 -3.4492 -0.4457 -0.2413 -0.8621
-3.9908 -22.8659 2.4963 0.8427 0.4578 0.2833
