#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:42:13 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293110 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/57/7715755.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_7715755
loop_
_publ_author_name
'Ma, Xinyuan'
'Zhao, Yuan'
'Caligiuri, Isabella'
'Rizzolio, Flavio'
'Bracho Pozsoni, Nestor'
'Van Hecke, Kristof'
'Scattolin, Thomas'
'Nolan, Steven P.'
_publ_section_title
;
 Dinuclear NHC-gold(I)-thiolato and -alkynyl complexes: synthesis,
 anticancer activity, and catalytic activity in lactonization reactions.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7939
_journal_page_last               7945
_journal_paper_doi               10.1039/d4dt00890a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C50 H56 Au2 N4 S2'
_chemical_formula_sum            'C50 H56 Au2 N4 S2'
_chemical_formula_weight         1171.04
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2jl1t0
_audit_creation_date             2024-03-15
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-03-18 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                110.305(2)
_cell_angle_beta                 101.236(2)
_cell_angle_gamma                92.613(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7037(2)
_cell_length_b                   14.9460(4)
_cell_length_c                   16.9881(5)
_cell_measurement_reflns_used    16189
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.4230
_cell_measurement_theta_min      2.7450
_cell_volume                     2249.19(11)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  32.00   1.00    3.00    --    7.68 -38.00  90.00   99
  2  ω    -17.00  82.00   1.00    3.00    --    7.68  38.00 -90.00   99
  3  ω    -42.00  40.00   1.00    3.00    --    7.68 -77.00 -30.00   82
  4  ω    -42.00  24.00   1.00    3.00    --   -8.85 -77.00 -30.00   66
  5  ω    -17.00  82.00   1.00    3.00    --    7.68  38.00 150.00   99
  6  ω    -25.00  11.00   1.00    3.00    --    7.68  77.00   0.00   36
  7  ω    -67.00  32.00   1.00    3.00    --    7.68 -38.00 150.00   99
  8  ω    -41.00  21.00   1.00    3.00    --   -8.85  77.00  30.00   62
  9  ω    -41.00  21.00   1.00    3.00    --   -8.85  77.00-150.00   62
;
_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      -0.0032266000
_diffrn_orient_matrix_UB_12      -0.0485690000
_diffrn_orient_matrix_UB_13      -0.0275086000
_diffrn_orient_matrix_UB_21      0.0418385000
_diffrn_orient_matrix_UB_22      -0.0100686000
_diffrn_orient_matrix_UB_23      0.0343986000
_diffrn_orient_matrix_UB_31      -0.0622767000
_diffrn_orient_matrix_UB_32      -0.0118149000
_diffrn_orient_matrix_UB_33      0.0121461000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.878
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44349
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.878
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.761
_diffrn_reflns_theta_min         2.574
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.647
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.416
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
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            'dull light colourless'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_description       plate
_exptl_crystal_F_000             1148
_exptl_crystal_recrystallization_method 'Dichloromethane and Pentane'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.004
_refine_diff_density_min         -1.433
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         10251
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0384
_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)+(0.0227P)²+3.2220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0767
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8020
_reflns_number_total             10251
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00890a2.cif
_cod_data_source_block           xmyz01
_cod_depositor_comments          'Adding full bibliography for 7715755.cif.'
_cod_database_code               7715755
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C1 H1 N1 Au1 S1'
_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_max   0.653
_shelx_estimated_absorpt_t_min   0.204
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C32) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
3.a Ternary CH refined with riding coordinates:
 C21(H21), C24(H24), C34(H34), C36(H36)
3.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14A,H14B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C17(H17), C18(H18), C19(H19), C29(H29), C30(H30), C31(H31), C40(H40), C41(H41),
  C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50)
3.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C)
;
_olex2_date_sample_data_collection 2024-01-26
_olex2_exptl_crystal_mounting_method 'Mounted on a Litholoop'
_olex2_submission_original_sample_id XMYZ01
_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 2.680
_oxdiff_exptl_absorpt_empirical_full_min 0.549
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.41706(2) 0.30684(2) 0.80046(2) 0.01547(6) Uani 1 1 d . . . . .
Au2 Au 0.33855(2) 0.41941(2) 0.48041(2) 0.01576(6) Uani 1 1 d . . . . .
S1 S 0.64259(13) 0.26586(10) 0.82465(9) 0.0212(3) Uani 1 1 d . . . . .
S2 S 0.15285(14) 0.43197(10) 0.37957(9) 0.0206(3) Uani 1 1 d . . . . .
N1 N 0.1085(4) 0.3079(3) 0.8041(3) 0.0135(9) Uani 1 1 d . . . . .
N2 N 0.1660(4) 0.3997(3) 0.7400(3) 0.0134(9) Uani 1 1 d . . . . .
N3 N 0.5671(4) 0.3348(3) 0.5704(3) 0.0166(10) Uani 1 1 d . . . . .
N4 N 0.5357(4) 0.4731(3) 0.6555(3) 0.0167(10) Uani 1 1 d . . . . .
C1 C 0.2198(5) 0.3406(3) 0.7796(3) 0.0147(11) Uani 1 1 d . . . . .
C2 C -0.0115(5) 0.3457(4) 0.7804(3) 0.0178(11) Uani 1 1 d . . . . .
H2 H -0.102160 0.333329 0.790390 0.021 Uiso 1 1 calc R U . . .
C3 C 0.0242(5) 0.4045(4) 0.7398(3) 0.0153(11) Uani 1 1 d . . . . .
H3 H -0.036307 0.441450 0.716103 0.018 Uiso 1 1 calc R U . . .
C4 C 0.4938(5) 0.4094(3) 0.5730(3) 0.0136(11) Uani 1 1 d . . . . .
C5 C 0.6509(5) 0.3491(4) 0.6511(3) 0.0185(12) Uani 1 1 d . . . . .
H5 H 0.709959 0.305895 0.666219 0.022 Uiso 1 1 calc R U . . .
C6 C 0.6318(5) 0.4361(4) 0.7032(3) 0.0182(12) Uani 1 1 d . . . . .
H6 H 0.676471 0.466723 0.762461 0.022 Uiso 1 1 calc R U . . .
C7 C 0.2531(5) 0.4570(4) 0.7098(3) 0.0152(11) Uani 1 1 d . . . . .
H7A H 0.191758 0.476086 0.665945 0.018 Uiso 1 1 calc R U . . .
H7B H 0.321252 0.417164 0.681748 0.018 Uiso 1 1 calc R U . . .
C8 C 0.3344(5) 0.5470(4) 0.7822(3) 0.0143(11) Uani 1 1 d . . . . .
C9 C 0.2964(5) 0.5819(4) 0.8611(3) 0.0176(11) Uani 1 1 d . . . . .
H9 H 0.224732 0.545492 0.872076 0.021 Uiso 1 1 calc R U . . .
C10 C 0.3605(6) 0.6686(4) 0.9240(3) 0.0244(13) Uani 1 1 d . . . . .
H10 H 0.332001 0.691442 0.977201 0.029 Uiso 1 1 calc R U . . .
C11 C 0.4656(6) 0.7215(4) 0.9093(3) 0.0244(13) Uani 1 1 d . . . . .
H11 H 0.508654 0.781604 0.951906 0.029 Uiso 1 1 calc R U . . .
C12 C 0.5084(6) 0.6870(4) 0.8324(3) 0.0213(12) Uani 1 1 d . . . . .
H12 H 0.582133 0.723221 0.822836 0.026 Uiso 1 1 calc R U . . .
C13 C 0.4441(5) 0.5991(4) 0.7684(3) 0.0172(11) Uani 1 1 d . . . . .
C14 C 0.4926(6) 0.5692(4) 0.6843(3) 0.0197(12) Uani 1 1 d . . . . .
H14A H 0.414586 0.573022 0.638774 0.024 Uiso 1 1 calc R U . . .
H14B H 0.573259 0.616111 0.690602 0.024 Uiso 1 1 calc R U . . .
C15 C 0.5431(5) 0.2463(4) 0.4952(3) 0.0188(12) Uani 1 1 d . . . . .
C16 C 0.6233(5) 0.2368(4) 0.4331(3) 0.0206(12) Uani 1 1 d . . . . .
C17 C 0.5863(6) 0.1533(4) 0.3591(3) 0.0246(13) Uani 1 1 d . . . . .
H17 H 0.637014 0.143982 0.314914 0.030 Uiso 1 1 calc R U . . .
C18 C 0.4777(6) 0.0839(4) 0.3486(4) 0.0283(14) Uani 1 1 d . . . . .
H18 H 0.452918 0.028825 0.297041 0.034 Uiso 1 1 calc R U . . .
C19 C 0.4056(6) 0.0948(4) 0.4128(4) 0.0265(13) Uani 1 1 d . . . . .
H19 H 0.333735 0.045641 0.405990 0.032 Uiso 1 1 calc R U . . .
C20 C 0.4361(6) 0.1766(4) 0.4877(3) 0.0215(12) Uani 1 1 d . . . . .
C21 C 0.7482(5) 0.3085(4) 0.4472(3) 0.0213(12) Uani 1 1 d . . . . .
H21 H 0.722555 0.374344 0.475045 0.026 Uiso 1 1 calc R U . . .
C22 C 0.7909(6) 0.3038(5) 0.3638(4) 0.0347(15) Uani 1 1 d . . . . .
H22A H 0.828416 0.242947 0.339210 0.052 Uiso 1 1 calc R U . . .
H22B H 0.863725 0.357538 0.376282 0.052 Uiso 1 1 calc R U . . .
H22C H 0.707847 0.308003 0.322470 0.052 Uiso 1 1 calc R U . . .
C23 C 0.8751(6) 0.2943(5) 0.5073(4) 0.0344(15) Uani 1 1 d . . . . .
H23A H 0.850692 0.300113 0.562046 0.052 Uiso 1 1 calc R U . . .
H23B H 0.954047 0.343377 0.517798 0.052 Uiso 1 1 calc R U . . .
H23C H 0.902881 0.230344 0.481049 0.052 Uiso 1 1 calc R U . . .
C24 C 0.3555(5) 0.1854(4) 0.5578(4) 0.0216(12) Uani 1 1 d . . . . .
H24 H 0.393969 0.247659 0.606249 0.026 Uiso 1 1 calc R U . . .
C25 C 0.3820(6) 0.1048(4) 0.5927(4) 0.0336(15) Uani 1 1 d . . . . .
H25A H 0.342946 0.042771 0.546993 0.050 Uiso 1 1 calc R U . . .
H25B H 0.335869 0.114314 0.640960 0.050 Uiso 1 1 calc R U . . .
H25C H 0.484028 0.105758 0.612530 0.050 Uiso 1 1 calc R U . . .
C26 C 0.1986(6) 0.1889(5) 0.5259(4) 0.0323(15) Uani 1 1 d . . . . .
H26A H 0.187320 0.240473 0.502840 0.048 Uiso 1 1 calc R U . . .
H26B H 0.151027 0.201226 0.573849 0.048 Uiso 1 1 calc R U . . .
H26C H 0.156484 0.127250 0.480504 0.048 Uiso 1 1 calc R U . . .
C27 C 0.1201(5) 0.2468(4) 0.8538(3) 0.0152(11) Uani 1 1 d . . . . .
C28 C 0.1488(5) 0.2902(4) 0.9437(3) 0.0169(11) Uani 1 1 d . . . . .
C29 C 0.1617(5) 0.2292(4) 0.9905(4) 0.0212(12) Uani 1 1 d . . . . .
H29 H 0.180601 0.255832 1.051588 0.025 Uiso 1 1 calc R U . . .
C30 C 0.1475(5) 0.1309(4) 0.9491(4) 0.0270(14) Uani 1 1 d . . . . .
H30 H 0.158360 0.090817 0.982213 0.032 Uiso 1 1 calc R U . . .
C31 C 0.1177(5) 0.0898(4) 0.8603(4) 0.0228(13) Uani 1 1 d . . . . .
H31 H 0.107377 0.021809 0.833183 0.027 Uiso 1 1 calc R U . . .
C32 C 0.1025(5) 0.1463(4) 0.8101(3) 0.0172(11) Uani 1 1 d . U . . .
C33 C 0.1139(7) 0.0031(4) 0.6769(4) 0.0378(16) Uani 1 1 d . . . . .
H33A H 0.215035 0.006727 0.701547 0.057 Uiso 1 1 calc R U . . .
H33B H 0.097835 -0.017674 0.614100 0.057 Uiso 1 1 calc R U . . .
H33C H 0.060199 -0.043237 0.692074 0.057 Uiso 1 1 calc R U . . .
C34 C 0.0648(6) 0.1025(4) 0.7130(4) 0.0259(13) Uani 1 1 d . . . . .
H34 H 0.111371 0.146423 0.690354 0.031 Uiso 1 1 calc R U . . .
C35 C -0.0957(6) 0.0953(4) 0.6810(4) 0.0348(15) Uani 1 1 d . . . . .
H35A H -0.143435 0.051083 0.701270 0.052 Uiso 1 1 calc R U . . .
H35B H -0.119824 0.071139 0.617939 0.052 Uiso 1 1 calc R U . . .
H35C H -0.126526 0.159000 0.703494 0.052 Uiso 1 1 calc R U . . .
C36 C 0.1657(5) 0.3986(4) 0.9886(3) 0.0217(12) Uani 1 1 d . . . . .
H36 H 0.123335 0.426138 0.944902 0.026 Uiso 1 1 calc R U . . .
C37 C 0.0853(6) 0.4281(4) 1.0603(4) 0.0336(15) Uani 1 1 d . . . . .
H37A H 0.127209 0.404717 1.105687 0.050 Uiso 1 1 calc R U . . .
H37B H -0.014108 0.400236 1.036976 0.050 Uiso 1 1 calc R U . . .
H37C H 0.090934 0.498327 1.084307 0.050 Uiso 1 1 calc R U . . .
C38 C 0.3208(6) 0.4421(4) 1.0234(4) 0.0272(13) Uani 1 1 d . . . . .
H38A H 0.326578 0.512351 1.045897 0.041 Uiso 1 1 calc R U . . .
H38B H 0.371639 0.421492 0.976798 0.041 Uiso 1 1 calc R U . . .
H38C H 0.363713 0.420254 1.069637 0.041 Uiso 1 1 calc R U . . .
C39 C 0.6309(5) 0.1686(4) 0.8603(3) 0.0197(12) Uani 1 1 d . . . . .
C40 C 0.5013(5) 0.1197(4) 0.8578(3) 0.0215(12) Uani 1 1 d . . . . .
H40 H 0.414447 0.138661 0.835746 0.026 Uiso 1 1 calc R U . . .
C41 C 0.4999(6) 0.0442(4) 0.8872(4) 0.0251(13) Uani 1 1 d . . . . .
H41 H 0.411909 0.011592 0.884794 0.030 Uiso 1 1 calc R U . . .
C42 C 0.6240(6) 0.0158(4) 0.9198(4) 0.0274(13) Uani 1 1 d . . . . .
H42 H 0.622127 -0.036698 0.939105 0.033 Uiso 1 1 calc R U . . .
C43 C 0.7522(6) 0.0647(4) 0.9241(4) 0.0245(13) Uani 1 1 d . . . . .
H43 H 0.838347 0.046605 0.948209 0.029 Uiso 1 1 calc R U . . .
C44 C 0.7559(6) 0.1386(4) 0.8941(3) 0.0240(13) Uani 1 1 d . . . . .
H44 H 0.844668 0.169935 0.896224 0.029 Uiso 1 1 calc R U . . .
C45 C 0.1155(5) 0.3195(4) 0.2931(3) 0.0192(12) Uani 1 1 d . . . . .
C46 C 0.0043(6) 0.3104(4) 0.2239(4) 0.0247(13) Uani 1 1 d . . . . .
H46 H -0.045705 0.363705 0.224251 0.030 Uiso 1 1 calc R U . . .
C47 C -0.0336(6) 0.2241(4) 0.1545(4) 0.0269(13) Uani 1 1 d . . . . .
H47 H -0.109963 0.218272 0.107846 0.032 Uiso 1 1 calc R U . . .
C48 C 0.0392(6) 0.1465(4) 0.1529(4) 0.0259(13) Uani 1 1 d . . . . .
H48 H 0.013439 0.087431 0.105241 0.031 Uiso 1 1 calc R U . . .
C49 C 0.1496(6) 0.1552(4) 0.2210(4) 0.0305(14) Uani 1 1 d . . . . .
H49 H 0.200001 0.101950 0.219993 0.037 Uiso 1 1 calc R U . . .
C50 C 0.1876(6) 0.2411(4) 0.2909(4) 0.0240(13) Uani 1 1 d . . . . .
H50 H 0.263569 0.246204 0.337601 0.029 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'
Au Au -2.0133 8.8022 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -16 21 0.1451
12 6 -13 0.1066
1 19 2 0.0545
0 -18 -3 0.0084
-1 -13 23 0.1401
-13 -4 9 0.1334
0 13 -22 0.1290
-8 10 -15 0.1181
-3 18 4 0.0492
-8 -12 21 0.1406
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 179.13(15) . . ?
C4 Au2 S2 176.87(13) . . ?
C39 S1 Au1 106.02(17) . . ?
C45 S2 Au2 106.85(19) . . ?
C1 N1 C2 111.3(4) . . ?
C1 N1 C27 123.5(4) . . ?
C2 N1 C27 125.1(4) . . ?
C1 N2 C3 111.4(4) . . ?
C1 N2 C7 122.7(4) . . ?
C3 N2 C7 125.6(4) . . ?
C4 N3 C5 110.9(4) . . ?
C4 N3 C15 122.7(4) . . ?
C5 N3 C15 125.8(4) . . ?
C4 N4 C6 110.0(4) . . ?
C4 N4 C14 123.3(5) . . ?
C6 N4 C14 126.4(4) . . ?
N1 C1 Au1 126.1(4) . . ?
N2 C1 Au1 129.4(3) . . ?
N2 C1 N1 104.4(4) . . ?
N1 C2 H2 126.6 . . ?
C3 C2 N1 106.8(4) . . ?
C3 C2 H2 126.6 . . ?
N2 C3 H3 126.9 . . ?
C2 C3 N2 106.1(5) . . ?
C2 C3 H3 126.9 . . ?
N3 C4 Au2 127.9(4) . . ?
N3 C4 N4 105.1(4) . . ?
N4 C4 Au2 126.6(4) . . ?
N3 C5 H5 126.9 . . ?
C6 C5 N3 106.2(5) . . ?
C6 C5 H5 126.9 . . ?
N4 C6 H6 126.1 . . ?
C5 C6 N4 107.7(5) . . ?
C5 C6 H6 126.1 . . ?
N2 C7 H7A 109.1 . . ?
N2 C7 H7B 109.1 . . ?
N2 C7 C8 112.7(4) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C9 C8 C7 121.3(4) . . ?
C9 C8 C13 118.6(4) . . ?
C13 C8 C7 120.1(4) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.6(5) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(5) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.8(5) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.7(5) . . ?
C13 C12 H12 119.7 . . ?
C8 C13 C12 119.5(5) . . ?
C8 C13 C14 123.3(4) . . ?
C12 C13 C14 117.1(4) . . ?
N4 C14 C13 115.5(4) . . ?
N4 C14 H14A 108.4 . . ?
N4 C14 H14B 108.4 . . ?
C13 C14 H14A 108.4 . . ?
C13 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
C16 C15 N3 119.2(4) . . ?
C20 C15 N3 117.1(4) . . ?
C20 C15 C16 123.6(5) . . ?
C15 C16 C21 122.3(5) . . ?
C17 C16 C15 116.1(5) . . ?
C17 C16 C21 121.5(5) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 121.7(5) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(5) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.2(5) . . ?
C20 C19 H19 119.4 . . ?
C15 C20 C19 117.4(5) . . ?
C15 C20 C24 123.0(4) . . ?
C19 C20 C24 119.7(5) . . ?
C16 C21 H21 108.0 . . ?
C16 C21 C22 113.5(5) . . ?
C16 C21 C23 110.6(5) . . ?
C22 C21 H21 108.0 . . ?
C23 C21 H21 108.0 . . ?
C23 C21 C22 108.5(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24 107.5 . . ?
C20 C24 C25 110.3(5) . . ?
C20 C24 C26 111.2(5) . . ?
C25 C24 H24 107.5 . . ?
C26 C24 H24 107.5 . . ?
C26 C24 C25 112.6(5) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 N1 118.1(4) . . ?
C28 C27 C32 123.1(5) . . ?
C32 C27 N1 118.7(4) . . ?
C27 C28 C36 121.7(5) . . ?
C29 C28 C27 117.0(5) . . ?
C29 C28 C36 121.3(5) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.9(5) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 119.5 . . ?
C29 C30 C31 121.0(5) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.0(5) . . ?
C32 C31 H31 119.5 . . ?
C27 C32 C34 121.3(5) . . ?
C31 C32 C27 117.0(5) . . ?
C31 C32 C34 121.6(5) . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
C32 C34 C33 113.4(5) . . ?
C32 C34 H34 108.1 . . ?
C32 C34 C35 109.3(4) . . ?
C33 C34 H34 108.1 . . ?
C35 C34 C33 109.7(5) . . ?
C35 C34 H34 108.1 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C28 C36 H36 107.4 . . ?
C28 C36 C37 111.5(4) . . ?
C28 C36 C38 112.5(4) . . ?
C37 C36 H36 107.4 . . ?
C37 C36 C38 110.4(5) . . ?
C38 C36 H36 107.4 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 S1 123.5(4) . . ?
C44 C39 S1 118.9(4) . . ?
C44 C39 C40 117.6(5) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.4(5) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 119.5 . . ?
C42 C41 C40 120.9(5) . . ?
C42 C41 H41 119.5 . . ?
C41 C42 H42 120.4 . . ?
C41 C42 C43 119.2(5) . . ?
C43 C42 H42 120.4 . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.8(5) . . ?
C44 C43 H43 119.6 . . ?
C39 C44 H44 119.5 . . ?
C43 C44 C39 121.1(5) . . ?
C43 C44 H44 119.5 . . ?
C46 C45 S2 116.8(4) . . ?
C50 C45 S2 124.3(4) . . ?
C50 C45 C46 118.9(5) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.4(5) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.3(5) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 120.2 . . ?
C49 C48 C47 119.6(5) . . ?
C49 C48 H48 120.2 . . ?
C48 C49 H49 119.7 . . ?
C48 C49 C50 120.5(6) . . ?
C50 C49 H49 119.7 . . ?
C45 C50 C49 120.4(5) . . ?
C45 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
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 S1 2.2977(13) . ?
Au1 C1 1.998(5) . ?
Au2 S2 2.2952(14) . ?
Au2 C4 2.006(5) . ?
S1 C39 1.764(6) . ?
S2 C45 1.771(5) . ?
N1 C1 1.359(6) . ?
N1 C2 1.368(6) . ?
N1 C27 1.439(6) . ?
N2 C1 1.349(7) . ?
N2 C3 1.380(6) . ?
N2 C7 1.457(6) . ?
N3 C4 1.343(7) . ?
N3 C5 1.390(6) . ?
N3 C15 1.456(6) . ?
N4 C4 1.361(6) . ?
N4 C6 1.378(7) . ?
N4 C14 1.457(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.362(7) . ?
C3 H3 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.340(7) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.523(7) . ?
C8 C9 1.389(7) . ?
C8 C13 1.395(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.403(7) . ?
C13 C14 1.516(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.402(7) . ?
C15 C20 1.391(7) . ?
C16 C17 1.402(7) . ?
C16 C21 1.505(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.375(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.394(7) . ?
C20 C24 1.520(7) . ?
C21 H21 1.0000 . ?
C21 C22 1.532(7) . ?
C21 C23 1.513(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.526(8) . ?
C24 C26 1.523(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.401(7) . ?
C27 C32 1.410(7) . ?
C28 C29 1.398(7) . ?
C28 C36 1.517(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.377(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.382(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.388(8) . ?
C32 C34 1.508(7) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C34 1.535(8) . ?
C34 H34 1.0000 . ?
C34 C35 1.532(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36 1.0000 . ?
C36 C37 1.521(7) . ?
C36 C38 1.528(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.412(7) . ?
C39 C44 1.400(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.384(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.374(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.390(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.370(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.396(8) . ?
C45 C50 1.386(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.386(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.380(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.379(8) . ?
C49 H49 0.9500 . ?
C49 C50 1.387(8) . ?
C50 H50 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 S1 C39 C40 9.8(5) . . . . ?
Au1 S1 C39 C44 -169.2(4) . . . . ?
Au2 S2 C45 C46 179.6(4) . . . . ?
Au2 S2 C45 C50 0.6(5) . . . . ?
S1 C39 C40 C41 -179.7(4) . . . . ?
S1 C39 C44 C43 178.7(4) . . . . ?
S2 C45 C46 C47 -178.6(4) . . . . ?
S2 C45 C50 C49 179.0(4) . . . . ?
N1 C2 C3 N2 0.3(5) . . . . ?
N1 C27 C28 C29 -179.0(4) . . . . ?
N1 C27 C28 C36 0.7(7) . . . . ?
N1 C27 C32 C31 178.6(4) . . . . ?
N1 C27 C32 C34 -3.1(7) . . . . ?
N2 C7 C8 C9 -17.0(7) . . . . ?
N2 C7 C8 C13 166.7(4) . . . . ?
N3 C5 C6 N4 1.2(5) . . . . ?
N3 C15 C16 C17 -174.7(5) . . . . ?
N3 C15 C16 C21 9.2(8) . . . . ?
N3 C15 C20 C19 175.4(5) . . . . ?
N3 C15 C20 C24 -6.1(8) . . . . ?
C1 N1 C2 C3 -0.2(6) . . . . ?
C1 N1 C27 C28 91.1(6) . . . . ?
C1 N1 C27 C32 -88.8(6) . . . . ?
C1 N2 C3 C2 -0.3(5) . . . . ?
C1 N2 C7 C8 -78.7(6) . . . . ?
C2 N1 C1 Au1 179.5(3) . . . . ?
C2 N1 C1 N2 0.0(5) . . . . ?
C2 N1 C27 C28 -84.4(6) . . . . ?
C2 N1 C27 C32 95.7(6) . . . . ?
C3 N2 C1 Au1 -179.2(3) . . . . ?
C3 N2 C1 N1 0.2(5) . . . . ?
C3 N2 C7 C8 95.0(6) . . . . ?
C4 N3 C5 C6 -2.2(5) . . . . ?
C4 N3 C15 C16 91.9(6) . . . . ?
C4 N3 C15 C20 -85.6(6) . . . . ?
C4 N4 C6 C5 0.1(5) . . . . ?
C4 N4 C14 C13 134.2(5) . . . . ?
C5 N3 C4 Au2 -171.0(3) . . . . ?
C5 N3 C4 N4 2.2(5) . . . . ?
C5 N3 C15 C16 -97.6(6) . . . . ?
C5 N3 C15 C20 84.9(6) . . . . ?
C6 N4 C4 Au2 171.9(3) . . . . ?
C6 N4 C4 N3 -1.4(5) . . . . ?
C6 N4 C14 C13 -51.8(6) . . . . ?
C7 N2 C1 Au1 -4.8(7) . . . . ?
C7 N2 C1 N1 174.7(4) . . . . ?
C7 N2 C3 C2 -174.6(4) . . . . ?
C7 C8 C9 C10 -173.5(5) . . . . ?
C7 C8 C13 C12 173.5(5) . . . . ?
C7 C8 C13 C14 -2.3(8) . . . . ?
C8 C9 C10 C11 -0.8(9) . . . . ?
C8 C13 C14 N4 -56.4(7) . . . . ?
C9 C8 C13 C12 -2.9(8) . . . . ?
C9 C8 C13 C14 -178.6(5) . . . . ?
C9 C10 C11 C12 -1.2(9) . . . . ?
C10 C11 C12 C13 1.1(9) . . . . ?
C11 C12 C13 C8 1.0(8) . . . . ?
C11 C12 C13 C14 177.0(5) . . . . ?
C12 C13 C14 N4 127.7(5) . . . . ?
C13 C8 C9 C10 2.8(8) . . . . ?
C14 N4 C4 Au2 -13.2(6) . . . . ?
C14 N4 C4 N3 173.5(4) . . . . ?
C14 N4 C6 C5 -174.6(4) . . . . ?
C15 N3 C4 Au2 0.7(7) . . . . ?
C15 N3 C4 N4 173.9(4) . . . . ?
C15 N3 C5 C6 -173.6(4) . . . . ?
C15 C16 C17 C18 -0.6(8) . . . . ?
C15 C16 C21 C22 -161.5(5) . . . . ?
C15 C16 C21 C23 76.2(7) . . . . ?
C15 C20 C24 C25 -116.8(6) . . . . ?
C15 C20 C24 C26 117.5(6) . . . . ?
C16 C15 C20 C19 -2.1(8) . . . . ?
C16 C15 C20 C24 176.5(5) . . . . ?
C16 C17 C18 C19 -1.8(9) . . . . ?
C17 C16 C21 C22 22.6(8) . . . . ?
C17 C16 C21 C23 -99.7(6) . . . . ?
C17 C18 C19 C20 2.4(9) . . . . ?
C18 C19 C20 C15 -0.6(9) . . . . ?
C18 C19 C20 C24 -179.2(5) . . . . ?
C19 C20 C24 C25 61.7(7) . . . . ?
C19 C20 C24 C26 -63.9(7) . . . . ?
C20 C15 C16 C17 2.6(8) . . . . ?
C20 C15 C16 C21 -173.4(5) . . . . ?
C21 C16 C17 C18 175.4(5) . . . . ?
C27 N1 C1 Au1 3.5(7) . . . . ?
C27 N1 C1 N2 -176.0(4) . . . . ?
C27 N1 C2 C3 175.7(4) . . . . ?
C27 C28 C29 C30 0.4(7) . . . . ?
C27 C28 C36 C37 135.1(5) . . . . ?
C27 C28 C36 C38 -100.3(6) . . . . ?
C27 C32 C34 C33 154.0(5) . . . . ?
C27 C32 C34 C35 -83.4(6) . . . . ?
C28 C27 C32 C31 -1.3(7) . . . . ?
C28 C27 C32 C34 177.0(5) . . . . ?
C28 C29 C30 C31 -1.1(8) . . . . ?
C29 C28 C36 C37 -45.2(7) . . . . ?
C29 C28 C36 C38 79.5(6) . . . . ?
C29 C30 C31 C32 0.6(8) . . . . ?
C30 C31 C32 C27 0.5(7) . . . . ?
C30 C31 C32 C34 -177.8(5) . . . . ?
C31 C32 C34 C33 -27.8(7) . . . . ?
C31 C32 C34 C35 94.9(6) . . . . ?
C32 C27 C28 C29 0.9(7) . . . . ?
C32 C27 C28 C36 -179.4(4) . . . . ?
C36 C28 C29 C30 -179.4(5) . . . . ?
C39 C40 C41 C42 0.4(8) . . . . ?
C40 C39 C44 C43 -0.4(8) . . . . ?
C40 C41 C42 C43 0.9(8) . . . . ?
C41 C42 C43 C44 -1.9(8) . . . . ?
C42 C43 C44 C39 1.7(8) . . . . ?
C44 C39 C40 C41 -0.6(7) . . . . ?
C45 C46 C47 C48 -0.6(8) . . . . ?
C46 C45 C50 C49 0.0(8) . . . . ?
C46 C47 C48 C49 0.3(8) . . . . ?
C47 C48 C49 C50 0.2(8) . . . . ?
C48 C49 C50 C45 -0.3(8) . . . . ?
C50 C45 C46 C47 0.4(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
-0.0427 -16.0113 20.7108 0.2081 0.8718 0.4434
12.3693 6.4951 -12.5724 -0.0095 0.0196 -0.9998
1.2750 18.6573 1.7083 -0.9573 -0.0757 -0.2791
-0.3185 -18.4959 -2.7783 0.9758 0.0773 0.2046
-0.9132 -13.2210 22.6111 0.0231 0.8727 0.4877
-13.1643 -4.2472 9.1490 -0.0029 -0.1933 0.9811
0.1851 13.1934 -22.4575 -0.0236 -0.8976 -0.4402
-8.4450 9.6688 -15.2012 -0.0242 -0.9736 0.2271
-2.9355 18.3803 3.6284 -0.9831 -0.1831 0.0097
-7.5026 -11.5651 20.7610 0.0148 0.5167 0.8560
