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#$Date: 2025-09-23 01:35:37 +0300 (Tue, 23 Sep 2025) $
#$Revision: 302212 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/08/7250885.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_7250885
loop_
_publ_author_name
'Pavlov, Kirill'
'Grudova, Mariya V.'
'Kubasov, Alexey S.'
'Khrustalev, Victor N.'
'Kritchenkov, Ilya'
'Gomila, Rosa Maria'
'Frontera, Antonio'
'Tskhovrebov, Alexander'
_publ_section_title
;
 Thiophenyl and Benzothiophenyl Gold Isocyanide Complexes: Synthesis,
 Structures, Aurophilic and Gold-involving Chalcogen Bonding Interactions
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D5CE00724K
_journal_year                    2025
_chemical_formula_moiety         '0.333(C39 H36 Au3 N3 S3)'
_chemical_formula_sum            'C13 H12 Au N S'
_chemical_formula_weight         411.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-04-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2025-04-22 deposited with the CCDC.	2025-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.929(2)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   11.8718(6)
_cell_length_b                   20.3094(10)
_cell_length_c                   15.8840(8)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.042
_cell_measurement_theta_min      2.347
_cell_volume                     3772.4(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11810
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         1.986
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.836
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.2950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1287 before and 0.0613 after correction.
The Ratio of minimum to maximum transmission is 0.3954.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.172
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.677
_refine_diff_density_min         -3.998
_refine_diff_density_rms         0.313
_refine_ls_extinction_coef       0.00031(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         6440
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0832P)²+31.5862P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1403
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5520
_reflns_number_total             6440
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00724k2.cif
_cod_data_source_block           mo_21kub51_1_0m_a
_cod_database_code               7250885
_shelx_shelxl_version_number     2018/3
_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_max   0.201
_shelx_estimated_absorpt_t_min   0.044
_olex2_refinement_description
;
1. Restrained distances
 S3A-C27
 1.71 with sigma of 0.02
 C27-C28A
 1.38 with sigma of 0.02
 C30-C29
 1.38 with sigma of 0.02
 C27-S3B
 1.71 with sigma of 0.02
 C29-C28A
 1.42 with sigma of 0.02
 C30-C28B
 1.42 with sigma of 0.02
 C28B-C27
 1.38 with sigma of 0.02
 C29-S3B
 1.71 with sigma of 0.02
 S1A-C1
 1.71 with sigma of 0.02
 C3-S1B
 1.71 with sigma of 0.02
 C27-S3A
 1.71 with sigma of 0.02
 S1A-C4
 1.71 with sigma of 0.02
 S1B-C1
 1.71 with sigma of 0.02
 C2B-C4
 1.42 with sigma of 0.02
 C2A-C1
 1.38 with sigma of 0.02
 S3B-C27
 1.71 with sigma of 0.02
 C2A-C3
 1.42 with sigma of 0.02
 C30-S3A
 1.71 with sigma of 0.02
 C3-C4
 1.38 with sigma of 0.02
 C2B-C1
 1.38 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C28B) = Uanis(C28A)
Uanis(C2B) = Uanis(C2A)
Uanis(C28A) = Uanis(C30)
Uanis(C2B) = Uanis(C3)
Uanis(C15) = Uanis(C14)
3. Others
 Fixed Sof: C28B(0.3) H28B(0.3) C2B(0.4) H2B(0.4) S1B(0.4) C28A(0.7) H28A(0.7)
 H3A(0.6) H3B(0.4) H30A(0.3) H30(0.7) H4B(0.4) H4A(0.6) H29(0.7) H29A(0.3)
 S3A(0.7) S3B(0.3) S1A(0.6) C2A(0.6) H2A(0.6)
4.a Aromatic/amide H refined with riding coordinates:
 C28B(H28B), C2B(H2B), C28A(H28A), C15(H15), C22(H22), C16(H16), C34(H34),
 C3(H3A), C3(H3B), C36(H36), C30(H30A), C30(H30), C21(H21), C35(H35), C8(H8),
 C4(H4B), C4(H4A), C17(H17), C29(H29), C29(H29A), C10(H10), C23(H23), C9(H9),
 C2A(H2A)
4.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C38(H38A,H38B,H38C), C13(H13A,H13B,H13C), C12(H12A,H12B,
 H12C), C39(H39A,H39B,H39C), C26(H26A,H26B,H26C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.59656(3) 0.17317(2) 0.31128(3) 0.01958(15) Uani 1 1 d . . . . .
Au2 Au 0.74298(3) 0.16607(2) 0.49701(3) 0.02017(15) Uani 1 1 d . . . . .
Au3 Au 0.92275(3) 0.25294(2) 0.64208(3) 0.02100(15) Uani 1 1 d . . . . .
S2 S 0.8437(3) 0.06410(15) 0.3718(2) 0.0318(7) Uani 1 1 d . . . . .
C28B C 0.914(5) 0.1850(16) 0.8205(14) 0.027(2) Uani 0.3 1 d D . P A 2
H28B H 0.940357 0.223546 0.851920 0.032 Uiso 0.3 1 calc R U P A 2
C2B C 0.467(2) 0.0588(16) 0.389(2) 0.027(2) Uani 0.4 1 d D . P B 2
H2B H 0.534359 0.045661 0.426785 0.033 Uiso 0.4 1 calc R U P B 2
S1B S 0.3428(7) 0.1118(5) 0.2679(6) 0.0263(19) Uani 0.4 1 d D . P B 2
C28A C 0.875(3) 0.1176(9) 0.7233(12) 0.027(2) Uani 0.7 1 d D . P A 1
H28A H 0.863273 0.095826 0.669571 0.032 Uiso 0.7 1 calc R U P A 1
N23 N 0.7917(7) 0.2691(4) 0.2838(6) 0.022(2) Uani 1 1 d . . . . .
N25 N 0.9258(7) 0.3640(4) 0.5053(6) 0.022(2) Uani 1 1 d . . . . .
N24 N 0.5352(7) 0.2395(5) 0.5481(6) 0.022(2) Uani 1 1 d . . . . .
C31 C 0.9290(9) 0.3225(6) 0.5553(8) 0.027(3) Uani 1 1 d . . . . .
C15 C 0.9905(8) 0.1104(5) 0.4983(6) 0.0156(14) Uani 1 1 d . . . . .
H15 H 1.025560 0.133855 0.547641 0.019 Uiso 1 1 calc R U . . .
C19 C 0.4383(8) 0.2711(5) 0.5708(6) 0.016(2) Uani 1 1 d . . . . .
C22 C 0.2516(10) 0.3307(6) 0.6161(7) 0.029(3) Uani 1 1 d . . . . .
H22 H 0.186778 0.351952 0.631343 0.035 Uiso 1 1 calc R U . . .
C27 C 0.9055(9) 0.1842(4) 0.7306(6) 0.022(2) Uani 1 1 d D . . . .
C6 C 0.8792(9) 0.3075(5) 0.2597(7) 0.022(2) Uani 1 1 d . . . . .
C32 C 0.9025(9) 0.4131(5) 0.4417(7) 0.022(2) Uani 1 1 d . . . . .
C25 C 0.3166(10) 0.1851(6) 0.4828(7) 0.029(3) Uani 1 1 d . . . . .
H25A H 0.331077 0.197070 0.425851 0.043 Uiso 1 1 calc R U . . .
H25B H 0.238484 0.168048 0.478159 0.043 Uiso 1 1 calc R U . . .
H25C H 0.371116 0.151083 0.507330 0.043 Uiso 1 1 calc R U . . .
C16 C 1.0487(9) 0.0661(6) 0.4487(7) 0.027(3) Uani 1 1 d . . . . .
H16 H 1.128100 0.056877 0.463151 0.033 Uiso 1 1 calc R U . . .
C5 C 0.7197(9) 0.2357(6) 0.2953(7) 0.025(3) Uani 1 1 d . . . . .
C34 C 0.9664(10) 0.4930(6) 0.3533(7) 0.025(2) Uani 1 1 d . . . . .
H34 H 1.025693 0.515770 0.332301 0.031 Uiso 1 1 calc R U . . .
C38 C 1.1167(9) 0.4254(6) 0.4477(7) 0.029(3) Uani 1 1 d . . . . .
H38A H 1.134910 0.435849 0.508806 0.044 Uiso 1 1 calc R U . . .
H38B H 1.168110 0.449879 0.417003 0.044 Uiso 1 1 calc R U . . .
H38C H 1.126332 0.378076 0.439479 0.044 Uiso 1 1 calc R U . . .
C20 C 0.3303(8) 0.2443(5) 0.5390(6) 0.016(2) Uani 1 1 d . . . . .
C3 C 0.2900(9) 0.0556(5) 0.3260(7) 0.027(2) Uani 1 1 d D . . . .
H3A H 0.211282 0.046534 0.306593 0.033 Uiso 0.6 1 calc R U P B 1
H3B H 0.211788 0.043235 0.312272 0.033 Uiso 0.4 1 calc R U P B 2
C33 C 0.9938(9) 0.4448(5) 0.4135(6) 0.020(2) Uani 1 1 d . . . . .
C36 C 0.7656(9) 0.4772(5) 0.3513(7) 0.028(3) Uani 1 1 d . . . . .
H36 H 0.688908 0.489202 0.329131 0.034 Uiso 1 1 calc R U . . .
C37 C 0.7872(9) 0.4280(5) 0.4116(7) 0.024(2) Uani 1 1 d . . . . .
C30 C 0.8840(9) 0.1267(5) 0.8648(7) 0.027(2) Uani 1 1 d D . . . .
H30A H 0.880985 0.120672 0.923636 0.032 Uiso 0.3 1 calc R U P A 2
H30 H 0.881353 0.115125 0.922331 0.032 Uiso 0.7 1 calc R U P A 1
C13 C 1.0227(10) 0.2328(6) 0.3481(7) 0.029(3) Uani 1 1 d . . . . .
H13A H 0.993147 0.241026 0.401017 0.044 Uiso 1 1 calc R U . . .
H13B H 1.105998 0.227932 0.361082 0.044 Uiso 1 1 calc R U . . .
H13C H 0.988610 0.192305 0.321319 0.044 Uiso 1 1 calc R U . . .
C21 C 0.2381(9) 0.2770(5) 0.5637(7) 0.023(2) Uani 1 1 d . . . . .
H21 H 0.162947 0.261240 0.543359 0.027 Uiso 1 1 calc R U . . .
C35 C 0.8539(10) 0.5091(5) 0.3228(8) 0.029(3) Uani 1 1 d . . . . .
H35 H 0.837152 0.542889 0.281158 0.035 Uiso 1 1 calc R U . . .
C18 C 0.6140(10) 0.2144(6) 0.5312(7) 0.026(3) Uani 1 1 d . . . . .
C11 C 0.9922(8) 0.2901(5) 0.2873(7) 0.020(2) Uani 1 1 d . . . . .
C7 C 0.8466(9) 0.3609(5) 0.2037(6) 0.021(2) Uani 1 1 d . . . . .
C12 C 0.7219(10) 0.3773(6) 0.1762(8) 0.033(3) Uani 1 1 d . . . . .
H12A H 0.684287 0.341807 0.139960 0.049 Uiso 1 1 calc R U . . .
H12B H 0.714808 0.418620 0.143858 0.049 Uiso 1 1 calc R U . . .
H12C H 0.685522 0.382086 0.226708 0.049 Uiso 1 1 calc R U . . .
C14 C 0.8686(8) 0.1134(5) 0.4604(6) 0.0156(14) Uani 1 1 d . . . . .
C8 C 0.9327(10) 0.3966(6) 0.1781(7) 0.027(3) Uani 1 1 d . . . . .
H8 H 0.914129 0.433433 0.141466 0.032 Uiso 1 1 calc R U . . .
C4 C 0.3587(8) 0.0275(5) 0.3929(7) 0.030(3) Uani 1 1 d D . . . .
H4B H 0.340609 -0.004449 0.432184 0.036 Uiso 0.4 1 calc R U P B 2
H4A H 0.332450 -0.006194 0.426251 0.036 Uiso 0.6 1 calc R U P B 1
C17 C 0.9815(10) 0.0391(6) 0.3806(8) 0.031(3) Uani 1 1 d . . . . .
H17 H 1.008089 0.009496 0.342070 0.037 Uiso 1 1 calc R U . . .
C29 C 0.8614(10) 0.0837(5) 0.7999(6) 0.032(3) Uani 1 1 d D . . . .
H29 H 0.840372 0.038897 0.804148 0.038 Uiso 0.7 1 calc R U P A 1
H29A H 0.845205 0.039118 0.811192 0.038 Uiso 0.3 1 calc R U P A 2
C10 C 1.0761(10) 0.3262(6) 0.2590(7) 0.027(3) Uani 1 1 d . . . . .
H10 H 1.154233 0.314718 0.276282 0.032 Uiso 1 1 calc R U . . .
C24 C 0.4568(10) 0.3245(5) 0.6260(7) 0.023(2) Uani 1 1 d . . . . .
C39 C 0.6935(10) 0.3913(7) 0.4432(9) 0.043(3) Uani 1 1 d . . . . .
H39A H 0.709233 0.343919 0.442876 0.064 Uiso 1 1 calc R U . . .
H39B H 0.620453 0.400471 0.405931 0.064 Uiso 1 1 calc R U . . .
H39C H 0.689355 0.405386 0.501633 0.064 Uiso 1 1 calc R U . . .
C23 C 0.3616(10) 0.3543(6) 0.6471(7) 0.029(3) Uani 1 1 d . . . . .
H23 H 0.370663 0.391734 0.683441 0.035 Uiso 1 1 calc R U . . .
C1 C 0.4732(8) 0.1085(5) 0.3288(6) 0.021(2) Uani 1 1 d D . . . .
C26 C 0.5753(11) 0.3485(6) 0.6599(8) 0.036(3) Uani 1 1 d . . . . .
H26A H 0.620039 0.312867 0.691017 0.054 Uiso 1 1 calc R U . . .
H26B H 0.571418 0.385724 0.698594 0.054 Uiso 1 1 calc R U . . .
H26C H 0.612022 0.362744 0.612208 0.054 Uiso 1 1 calc R U . . .
C9 C 1.0463(10) 0.3797(6) 0.2048(7) 0.028(3) Uani 1 1 d . . . . .
H9 H 1.104601 0.404885 0.185886 0.034 Uiso 1 1 calc R U . . .
S3A S 0.9172(4) 0.20212(18) 0.8357(2) 0.0179(9) Uani 0.7 1 d D . P A 1
S3B S 0.8616(16) 0.1074(6) 0.7027(6) 0.032(3) Uani 0.3 1 d D . P A 2
S1A S 0.4926(4) 0.0556(2) 0.4131(3) 0.0185(11) Uani 0.6 1 d D . P B 1
C2A C 0.3596(16) 0.1018(13) 0.2901(17) 0.027(2) Uani 0.6 1 d D . P B 1
H2A H 0.328883 0.127203 0.241290 0.033 Uiso 0.6 1 calc R U P B 1
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_
_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
C5 Au1 Au2 81.4(3) . . ?
C5 Au1 C1 179.0(4) . . ?
C1 Au1 Au2 97.9(3) . . ?
Au1 Au2 Au3 143.037(17) . . ?
C18 Au2 Au1 84.6(3) . . ?
C18 Au2 Au3 88.9(3) . . ?
C18 Au2 C14 177.2(4) . . ?
C14 Au2 Au1 94.1(3) . . ?
C14 Au2 Au3 93.6(3) . . ?
C31 Au3 Au2 89.6(3) . . ?
C31 Au3 C27 176.1(4) . . ?
C27 Au3 Au2 89.2(3) . . ?
C17 S2 C14 94.6(5) . . ?
C27 C28B H28B 120.1 . . ?
C27 C28B C30 120(2) . . ?
C30 C28B H28B 120.1 . . ?
C4 C2B H2B 120.1 . . ?
C1 C2B H2B 120.1 . . ?
C1 C2B C4 119.7(19) . . ?
C3 S1B C1 93.0(6) . . ?
C27 C28A H28A 121.3 . . ?
C27 C28A C29 117.4(15) . . ?
C29 C28A H28A 121.3 . . ?
C5 N23 C6 173.2(11) . . ?
C31 N25 C32 170.7(10) . . ?
C18 N24 C19 178.8(11) . . ?
N25 C31 Au3 175.7(10) . . ?
C16 C15 H15 125.3 . . ?
C16 C15 C14 109.4(9) . . ?
C14 C15 H15 125.3 . . ?
C20 C19 N24 117.6(9) . . ?
C24 C19 N24 117.9(9) . . ?
C24 C19 C20 124.4(10) . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.6(11) . . ?
C23 C22 H22 120.2 . . ?
C28B C27 Au3 134.1(12) . . ?
C28B C27 S3B 104.1(13) . . ?
C28A C27 Au3 131.9(9) . . ?
C28A C27 S3A 105.4(10) . . ?
S3A C27 Au3 122.5(5) . . ?
S3B C27 Au3 121.6(6) . . ?
N23 C6 C7 117.5(9) . . ?
C11 C6 N23 119.6(10) . . ?
C11 C6 C7 122.8(10) . . ?
C33 C32 N25 119.1(9) . . ?
C33 C32 C37 123.7(10) . . ?
C37 C32 N25 117.1(10) . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
C15 C16 H16 122.6 . . ?
C17 C16 C15 114.7(10) . . ?
C17 C16 H16 122.6 . . ?
N23 C5 Au1 176.7(10) . . ?
C33 C34 H34 119.5 . . ?
C33 C34 C35 121.0(11) . . ?
C35 C34 H34 119.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
C19 C20 C25 121.8(10) . . ?
C21 C20 C19 115.3(9) . . ?
C21 C20 C25 122.9(9) . . ?
S1B C3 H3B 120.2 . . ?
C4 C3 S1B 119.6(9) . . ?
C4 C3 H3A 126.9 . . ?
C4 C3 H3B 120.2 . . ?
C4 C3 C2A 106.2(12) . . ?
C2A C3 H3A 126.9 . . ?
C32 C33 C38 121.1(10) . . ?
C34 C33 C32 116.7(10) . . ?
C34 C33 C38 122.3(10) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C35 C36 C37 120.7(10) . . ?
C32 C37 C39 121.1(10) . . ?
C36 C37 C32 116.5(10) . . ?
C36 C37 C39 122.4(10) . . ?
C28B C30 H30A 129.5 . . ?
C29 C30 C28B 101.1(14) . . ?
C29 C30 H30A 129.5 . . ?
C29 C30 H30 122.9 . . ?
C29 C30 S3A 114.3(9) . . ?
S3A C30 H30 122.9 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
C22 C21 C20 122.5(10) . . ?
C22 C21 H21 118.8 . . ?
C20 C21 H21 118.8 . . ?
C34 C35 H35 119.3 . . ?
C36 C35 C34 121.3(11) . . ?
C36 C35 H35 119.3 . . ?
N24 C18 Au2 175.7(10) . . ?
C6 C11 C13 120.7(10) . . ?
C10 C11 C6 118.6(10) . . ?
C10 C11 C13 120.7(10) . . ?
C6 C7 C12 120.1(10) . . ?
C8 C7 C6 117.1(10) . . ?
C8 C7 C12 122.8(10) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
S2 C14 Au2 121.3(5) . . ?
C15 C14 Au2 129.3(7) . . ?
C15 C14 S2 109.3(7) . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 120.9(11) . . ?
C9 C8 H8 119.5 . . ?
C2B C4 H4B 129.2 . . ?
C3 C4 C2B 101.6(13) . . ?
C3 C4 H4B 129.2 . . ?
C3 C4 H4A 122.2 . . ?
C3 C4 S1A 115.7(9) . . ?
S1A C4 H4A 122.2 . . ?
S2 C17 H17 124.0 . . ?
C16 C17 S2 112.0(10) . . ?
C16 C17 H17 124.0 . . ?
C28A C29 H29 126.2 . . ?
C30 C29 C28A 107.7(12) . . ?
C30 C29 H29 126.2 . . ?
C30 C29 H29A 119.8 . . ?
C30 C29 S3B 120.5(10) . . ?
S3B C29 H29A 119.8 . . ?
C11 C10 H10 120.1 . . ?
C11 C10 C9 119.8(11) . . ?
C9 C10 H10 120.1 . . ?
C19 C24 C26 121.2(11) . . ?
C23 C24 C19 116.8(10) . . ?
C23 C24 C26 122.0(10) . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.4(11) . . ?
C24 C23 H23 119.3 . . ?
C2B C1 Au1 133.2(11) . . ?
C2B C1 S1B 105.8(12) . . ?
S1B C1 Au1 120.9(6) . . ?
S1A C1 Au1 121.0(5) . . ?
C2A C1 Au1 132.4(10) . . ?
C2A C1 S1A 106.0(11) . . ?
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 . . ?
C8 C9 C10 120.8(11) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C30 S3A C27 95.3(5) . . ?
C29 S3B C27 94.3(7) . . ?
C4 S1A C1 94.0(5) . . ?
C3 C2A H2A 121.0 . . ?
C1 C2A C3 118.1(16) . . ?
C1 C2A H2A 121.0 . . ?
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 Au2 3.1587(6) . ?
Au1 C5 1.986(12) . ?
Au1 C1 2.022(10) . ?
Au2 Au3 3.3586(5) . ?
Au2 C18 1.973(12) . ?
Au2 C14 2.001(10) . ?
Au3 C31 1.984(13) . ?
Au3 C27 2.017(9) . ?
S2 C14 1.712(10) . ?
S2 C17 1.695(12) . ?
C28B H28B 0.9500 . ?
C28B C27 1.415(19) . ?
C28B C30 1.454(19) . ?
C2B H2B 0.9500 . ?
C2B C4 1.451(18) . ?
C2B C1 1.398(18) . ?
S1B C3 1.657(12) . ?
S1B C1 1.679(11) . ?
C28A H28A 0.9500 . ?
C28A C27 1.399(17) . ?
C28A C29 1.431(17) . ?
N23 C6 1.404(14) . ?
N23 C5 1.130(14) . ?
N25 C31 1.154(15) . ?
N25 C32 1.412(13) . ?
N24 C19 1.417(13) . ?
N24 C18 1.137(14) . ?
C15 H15 0.9500 . ?
C15 C16 1.447(16) . ?
C15 C14 1.469(13) . ?
C19 C20 1.405(13) . ?
C19 C24 1.388(14) . ?
C22 H22 0.9500 . ?
C22 C21 1.365(16) . ?
C22 C23 1.398(17) . ?
C27 S3A 1.692(9) . ?
C27 S3B 1.679(11) . ?
C6 C11 1.383(14) . ?
C6 C7 1.412(15) . ?
C32 C33 1.399(15) . ?
C32 C37 1.403(14) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C20 1.490(15) . ?
C16 H16 0.9500 . ?
C16 C17 1.346(16) . ?
C34 H34 0.9500 . ?
C34 C33 1.368(15) . ?
C34 C35 1.379(15) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 C33 1.518(14) . ?
C20 C21 1.393(15) . ?
C3 H3A 0.9500 . ?
C3 H3B 0.9500 . ?
C3 C4 1.349(12) . ?
C3 C2A 1.432(17) . ?
C36 H36 0.9500 . ?
C36 C37 1.378(16) . ?
C36 C35 1.373(17) . ?
C37 C39 1.496(17) . ?
C30 H30A 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.341(12) . ?
C30 S3A 1.666(11) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C11 1.516(14) . ?
C21 H21 0.9500 . ?
C35 H35 0.9500 . ?
C11 C10 1.374(16) . ?
C7 C12 1.507(14) . ?
C7 C8 1.372(16) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C9 1.386(16) . ?
C4 H4B 0.9500 . ?
C4 H4A 0.9500 . ?
C4 S1A 1.668(10) . ?
C17 H17 0.9500 . ?
C29 H29 0.9500 . ?
C29 H29A 0.9500 . ?
C29 S3B 1.618(13) . ?
C10 H10 0.9500 . ?
C10 C9 1.393(16) . ?
C24 C23 1.373(17) . ?
C24 C26 1.500(15) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C23 H23 0.9500 . ?
C1 S1A 1.701(10) . ?
C1 C2A 1.389(17) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C9 H9 0.9500 . ?
C2A H2A 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 C1 S1A C4 173.6(7) . . . . ?
Au1 C1 C2A C3 -171.5(13) . . . . ?
Au3 C27 S3A C30 175.8(7) . . . . ?
Au3 C27 S3B C29 -177.1(8) . . . . ?
C28B C27 S3B C29 -1(3) . . . . ?
C28B C30 C29 S3B -6(3) . . . . ?
S1B C3 C4 C2B -1(2) . . . . ?
C28A C27 S3A C30 0.1(16) . . . . ?
N23 C6 C11 C13 -4.1(16) . . . . ?
N23 C6 C11 C10 176.3(10) . . . . ?
N23 C6 C7 C12 3.5(15) . . . . ?
N23 C6 C7 C8 -177.6(9) . . . . ?
N25 C32 C33 C34 -178.5(10) . . . . ?
N25 C32 C33 C38 2.3(15) . . . . ?
N25 C32 C37 C36 178.3(9) . . . . ?
N25 C32 C37 C39 -2.5(16) . . . . ?
N24 C19 C20 C25 -0.5(14) . . . . ?
N24 C19 C20 C21 179.6(9) . . . . ?
N24 C19 C24 C23 180.0(9) . . . . ?
N24 C19 C24 C26 0.7(15) . . . . ?
C15 C16 C17 S2 -0.6(14) . . . . ?
C19 C20 C21 C22 -0.8(15) . . . . ?
C19 C24 C23 C22 1.7(16) . . . . ?
C27 C28B C30 C29 4(5) . . . . ?
C27 C28A C29 C30 -1(3) . . . . ?
C6 C11 C10 C9 1.1(16) . . . . ?
C6 C7 C8 C9 1.4(16) . . . . ?
C25 C20 C21 C22 179.2(10) . . . . ?
C16 C15 C14 Au2 -179.1(7) . . . . ?
C16 C15 C14 S2 -0.7(10) . . . . ?
C20 C19 C24 C23 -3.1(15) . . . . ?
C20 C19 C24 C26 177.5(10) . . . . ?
C3 S1B C1 Au1 -172.5(7) . . . . ?
C3 S1B C1 C2B 4(2) . . . . ?
C3 C4 S1A C1 -2.0(10) . . . . ?
C33 C32 C37 C36 -0.5(16) . . . . ?
C33 C32 C37 C39 178.8(11) . . . . ?
C33 C34 C35 C36 -0.2(17) . . . . ?
C37 C32 C33 C34 0.3(16) . . . . ?
C37 C32 C33 C38 -179.0(10) . . . . ?
C37 C36 C35 C34 0.0(17) . . . . ?
C30 C28B C27 Au3 173(2) . . . . ?
C30 C28B C27 S3B -2(5) . . . . ?
C30 C29 S3B C27 4.6(15) . . . . ?
C13 C11 C10 C9 -178.5(10) . . . . ?
C21 C22 C23 C24 0.0(17) . . . . ?
C35 C34 C33 C32 0.1(16) . . . . ?
C35 C34 C33 C38 179.3(10) . . . . ?
C35 C36 C37 C32 0.3(16) . . . . ?
C35 C36 C37 C39 -178.9(11) . . . . ?
C11 C6 C7 C12 -179.9(10) . . . . ?
C11 C6 C7 C8 -1.0(16) . . . . ?
C11 C10 C9 C8 -0.8(17) . . . . ?
C7 C6 C11 C13 179.4(10) . . . . ?
C7 C6 C11 C10 -0.2(16) . . . . ?
C7 C8 C9 C10 -0.5(17) . . . . ?
C12 C7 C8 C9 -179.8(10) . . . . ?
C14 S2 C17 C16 0.2(10) . . . . ?
C14 C15 C16 C17 0.9(13) . . . . ?
C4 C2B C1 Au1 169.9(15) . . . . ?
C4 C2B C1 S1B -6(4) . . . . ?
C4 C3 C2A C1 -1(3) . . . . ?
C17 S2 C14 Au2 178.8(6) . . . . ?
C17 S2 C14 C15 0.3(8) . . . . ?
C29 C28A C27 Au3 -174.9(12) . . . . ?
C29 C28A C27 S3A 0(3) . . . . ?
C29 C30 S3A C27 -0.5(10) . . . . ?
C24 C19 C20 C25 -177.3(10) . . . . ?
C24 C19 C20 C21 2.7(15) . . . . ?
C23 C22 C21 C20 -0.4(17) . . . . ?
C1 C2B C4 C3 5(4) . . . . ?
C1 S1B C3 C4 -1.6(12) . . . . ?
C26 C24 C23 C22 -179.0(11) . . . . ?
S3A C30 C29 C28A 0.6(18) . . . . ?
S1A C1 C2A C3 0(3) . . . . ?
C2A C3 C4 S1A 1.9(18) . . . . ?
C2A C1 S1A C4 1.3(16) . . . . ?
