# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AuIMes2-tu
_database_code_depnum_ccdc_archive 'CCDC 2363392'
loop_
_audit_author_name
_audit_author_address
'Joao Honorato de Araujo Neto'
;Institute of Chemistry, University of Sao Paulo
Brazil
;
_audit_update_record             
;
2024-06-17 deposited with the CCDC.	2024-08-15 downloaded from the CCDC.
;
_audit_creation_date             2024-06-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_formula_moiety         'C25 H27 Au N4 O S'
_chemical_formula_sum            'C25 H27 Au N4 O S'
_chemical_formula_weight         628.552
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Au -1.91220 8.83481 16.88190 18.59130 25.55820 5.86000 0.46110 8.62160 1.48260
36.39560 12.06580 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.12485 0.12449 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   9.0579(1)
_cell_length_b                   21.2344(3)
_cell_length_c                   25.5964(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.504(1)
_cell_angle_gamma                90
_cell_volume                     4891.50(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    28354
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      34.1620
_cell_measurement_theta_min      2.5780
_exptl_absorpt_coefficient_mu    6.125
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
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    1.707
_exptl_crystal_description       block
_exptl_crystal_F_000             2455.293
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -8 30 0.0010
-12 -1 -7 0.0495
0 11 -33 0.0390
2 -27 -15 0.0391
-9 5 28 0.0264
9 10 -25 0.0789
-2 27 15 0.0238
-9 -15 22 0.0164

_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.048
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.9990
_diffrn_reflns_Laue_measured_fraction_max 0.9989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            77490
_diffrn_reflns_point_group_measured_fraction_full 0.9990
_diffrn_reflns_point_group_measured_fraction_max 0.9989
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.46
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00   6.00   0.50   12.44    --  -12.13  97.00 153.00   96
  2  ω    -28.00  18.00   0.50   12.44    --  -12.13 -97.00  45.00   92
  3  ω    -28.00  43.00   0.50   12.44    --   12.92 -97.00  45.00  142
  4  ω    -16.00  10.00   0.50   12.44    --  -12.13 -77.00 150.00   52
  5  ω    -16.00  10.00   0.50   12.44    --  -12.13 -77.00  60.00   52
  6  ω    -34.00  16.00   0.50   12.44    --  -12.13  77.00 -90.00  100
  7  ω    -38.00   2.00   0.50   12.44    --  -12.13 -57.00 -90.00   80
  8  ω     -1.00  38.00   0.50   12.44    --   12.92  57.00-120.00   78
  9  ω     -1.00  38.00   0.50   12.44    --   12.92  57.00-180.00   78
 10  ω    -61.00 -23.00   0.50   12.44    --   12.92 -19.00-180.00   76
 11  ω     53.00  84.00   0.50   12.44    --   12.92-178.00 -30.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -11
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              31
_reflns_limit_l_min              0
_reflns_number_gt                8219
_reflns_number_total             9256
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.5743
_refine_diff_density_min         -0.5211
_refine_diff_density_rms         0.1349
_refine_ls_d_res_high            0.8200
_refine_ls_d_res_low             8.2861
_refine_ls_goodness_of_fit_ref   1.0301
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    84
_refine_ls_number_parameters     639
_refine_ls_number_reflns         9256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0193
_refine_ls_restrained_S_all      1.0301
_refine_ls_shift/su_max          -0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0084P)²+3.9223P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0355
_refine_ls_wR_factor_ref         0.0365
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C12(H12), C19(H19),
 C21(H21), N6(H6a), C28(H28), C29(H29), C31(H31), C32(H32), C35(H35), C37(H37),
 C44(H44), C46(H46)
2.b Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c), C15(H15a,H15b,H15c), C16(H16a,H16b,H16c), C23(H23a,H23b,
 H23c), C24(H24a,H24b,H24c), C25(H25a,H25b,H25c), C39(H39a,H39b,H39c), C40(H40a,
 H40b,H40c), C41(H41a,H41b,H41c), C48(H48a,H48b,H48c), C49(H49a,H49b,H49c),
 C50(H50a,H50b,H50c)
;
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_refinement_flags_posn
Au1 Au 0.40900(3) 0.592180(13) 0.714600(10) 0.01607(12) Uani 1.000000 .
S1 S 0.53370(8) 0.57275(3) 0.64323(3) 0.01603(15) Uani 1.000000 .
O1 O 0.3485(2) 0.53240(9) 0.45951(7) 0.0204(4) Uani 1.000000 .
N1 N 0.2764(3) 0.61935(11) 0.59656(9) 0.0173(5) Uani 1.000000 .
N2 N 0.4136(2) 0.55405(11) 0.54590(9) 0.0159(5) Uani 1.000000 .
H2 H 0.4908(2) 0.52889(11) 0.54590(9) 0.0191(6) Uiso 1.000000 R
N3 N 0.1778(2) 0.64558(11) 0.77743(9) 0.0153(5) Uani 1.000000 .
N4 N 0.3316(3) 0.58819(11) 0.82660(9) 0.0164(5) Uani 1.000000 .
C1 C 0.3924(3) 0.58415(13) 0.59185(11) 0.0155(6) Uani 1.000000 .
C2 C 0.3207(3) 0.56100(13) 0.49961(11) 0.0167(6) Uani 1.000000 .
C3 C 0.1975(3) 0.60199(13) 0.50430(11) 0.0195(6) Uani 1.000000 .
H3 H 0.1281(3) 0.61117(13) 0.47461(11) 0.0234(8) Uiso 1.000000 R
C4 C 0.1817(3) 0.62739(14) 0.55173(12) 0.0208(6) Uani 1.000000 .
H4 H 0.0970(3) 0.65318(14) 0.55406(12) 0.0249(8) Uiso 1.000000 R
C5 C 0.3008(3) 0.60907(13) 0.77656(11) 0.0173(6) Uani 1.000000 .
C6 C 0.2286(3) 0.61049(13) 0.85808(11) 0.0189(6) Uani 1.000000 .
H6 H 0.2260(3) 0.60184(13) 0.89438(11) 0.0227(8) Uiso 1.000000 R
C7 C 0.1333(3) 0.64657(14) 0.82757(11) 0.0186(6) Uani 1.000000 .
H7 H 0.0506(3) 0.66872(14) 0.83821(11) 0.0224(8) Uiso 1.000000 R
C8 C 0.1044(3) 0.67796(13) 0.73188(10) 0.0153(6) Uani 1.000000 .
C9 C -0.0371(3) 0.65797(13) 0.71162(11) 0.0189(6) Uani 1.000000 .
C10 C -0.1062(3) 0.68971(14) 0.66809(11) 0.0213(6) Uani 1.000000 .
H10 H -0.2025(3) 0.67661(14) 0.65361(11) 0.0256(8) Uiso 1.000000 R
C11 C -0.0397(3) 0.73992(14) 0.64491(11) 0.0203(6) Uani 1.000000 .
C12 C 0.1014(3) 0.75745(13) 0.66646(11) 0.0186(6) Uani 1.000000 .
H12 H 0.1489(3) 0.79137(13) 0.65085(11) 0.0224(8) Uiso 1.000000 R
C13 C 0.1768(3) 0.72754(13) 0.71002(11) 0.0179(6) Uani 1.000000 .
C14 C -0.1126(3) 0.60278(14) 0.73488(12) 0.0252(7) Uani 1.000000 .
H14a H -0.143(2) 0.6149(3) 0.7690(4) 0.0378(10) Uiso 1.000000 GR
H14b H -0.2001(13) 0.5903(6) 0.7110(4) 0.0378(10) Uiso 1.000000 GR
H14c H -0.0432(8) 0.5673(3) 0.7397(7) 0.0378(10) Uiso 1.000000 GR
C15 C -0.1165(4) 0.77529(16) 0.59853(12) 0.0311(8) Uani 1.000000 .
H15a H -0.117(2) 0.7495(4) 0.56677(19) 0.0467(12) Uiso 1.000000 GR
H15b H -0.2190(8) 0.7846(9) 0.6048(4) 0.0467(12) Uiso 1.000000 GR
H15c H -0.0635(14) 0.8148(5) 0.5939(5) 0.0467(12) Uiso 1.000000 GR
C16 C 0.3301(3) 0.75016(14) 0.73130(12) 0.0233(7) Uani 1.000000 .
H16a H 0.4051(3) 0.7234(6) 0.7177(6) 0.0350(10) Uiso 1.000000 GR
H16b H 0.3433(8) 0.7938(3) 0.7202(6) 0.0350(10) Uiso 1.000000 GR
H16c H 0.3413(8) 0.7480(9) 0.76979(13) 0.0350(10) Uiso 1.000000 GR
C17 C 0.4611(3) 0.55089(13) 0.84402(10) 0.0167(6) Uani 1.000000 .
C18 C 0.5988(3) 0.58094(13) 0.85280(10) 0.0172(6) Uani 1.000000 .
C19 C 0.7222(3) 0.54344(14) 0.86880(11) 0.0191(6) Uani 1.000000 .
H19 H 0.8174(3) 0.56256(14) 0.87463(11) 0.0229(7) Uiso 1.000000 R
C20 C 0.7099(3) 0.47947(14) 0.87640(11) 0.0208(6) Uani 1.000000 .
C21 C 0.5708(3) 0.45181(14) 0.86789(11) 0.0228(7) Uani 1.000000 .
H21 H 0.5620(3) 0.40787(14) 0.87381(11) 0.0274(8) Uiso 1.000000 R
C22 C 0.4435(3) 0.48607(14) 0.85100(11) 0.0204(6) Uani 1.000000 .
C23 C 0.6139(3) 0.65049(14) 0.84558(12) 0.0244(7) Uani 1.000000 .
H23a H 0.589(2) 0.66111(18) 0.80835(17) 0.0366(10) Uiso 1.000000 GR
H23b H 0.5459(16) 0.67259(14) 0.8665(6) 0.0366(10) Uiso 1.000000 GR
H23c H 0.7163(6) 0.66332(19) 0.8572(7) 0.0366(10) Uiso 1.000000 GR
C24 C 0.8466(4) 0.44016(15) 0.89277(13) 0.0302(8) Uani 1.000000 .
H24a H 0.8254(8) 0.4104(7) 0.9202(6) 0.0453(11) Uiso 1.000000 GR
H24b H 0.8743(14) 0.4169(8) 0.8623(2) 0.0453(11) Uiso 1.000000 GR
H24c H 0.9288(7) 0.46777(17) 0.9064(8) 0.0453(11) Uiso 1.000000 GR
C25 C 0.2938(3) 0.45516(15) 0.84000(14) 0.0304(8) Uani 1.000000 .
H25a H 0.2537(11) 0.4631(8) 0.8034(3) 0.0456(11) Uiso 1.000000 GR
H25b H 0.3041(5) 0.4097(2) 0.8459(8) 0.0456(11) Uiso 1.000000 GR
H25c H 0.2262(7) 0.4726(7) 0.8636(6) 0.0456(11) Uiso 1.000000 GR
Au2 Au 0.87649(3) 0.731630(12) 0.423430(11) 0.01575(12) Uani 1.000000 .
S2 S 0.99512(8) 0.82347(3) 0.45122(3) 0.01693(15) Uani 1.000000 .
O2 O 0.8375(2) 1.02014(9) 0.52823(8) 0.0232(5) Uani 1.000000 .
N5 N 0.7202(3) 0.84259(11) 0.47756(9) 0.0177(5) Uani 1.000000 .
N6 N 0.8913(2) 0.92567(10) 0.49216(9) 0.0150(5) Uani 1.000000 .
H6a H 0.9822(2) 0.93873(10) 0.48922(9) 0.0180(6) Uiso 1.000000 R
N7 N 0.6280(2) 0.63908(10) 0.41249(9) 0.0140(5) Uani 1.000000 .
N8 N 0.7903(3) 0.60945(10) 0.36291(9) 0.0155(5) Uani 1.000000 .
C26 C 0.8530(3) 0.86614(12) 0.47529(10) 0.0146(6) Uani 1.000000 .
C27 C 0.7954(3) 0.96665(13) 0.51362(11) 0.0182(6) Uani 1.000000 .
C28 C 0.6513(3) 0.94069(13) 0.51668(11) 0.0186(6) Uani 1.000000 .
H28 H 0.5773(3) 0.96446(13) 0.53139(11) 0.0224(7) Uiso 1.000000 R
C29 C 0.6214(3) 0.88161(14) 0.49830(11) 0.0212(6) Uani 1.000000 .
H29 H 0.5238(3) 0.86597(14) 0.49995(11) 0.0255(8) Uiso 1.000000 R
C30 C 0.7640(3) 0.65447(13) 0.39815(10) 0.0148(6) Uani 1.000000 .
C31 C 0.6732(3) 0.56739(12) 0.35548(11) 0.0173(6) Uani 1.000000 .
H31 H 0.6663(3) 0.53192(12) 0.33271(11) 0.0207(7) Uiso 1.000000 R
C32 C 0.5720(3) 0.58580(13) 0.38614(11) 0.0170(6) Uani 1.000000 .
H32 H 0.4792(3) 0.56615(13) 0.38932(11) 0.0204(7) Uiso 1.000000 R
C33 C 0.5546(3) 0.67405(12) 0.45050(11) 0.0137(6) Uani 1.000000 .
C34 C 0.6104(3) 0.66882(13) 0.50357(11) 0.0168(6) Uani 1.000000 .
C35 C 0.5382(3) 0.70348(13) 0.53914(11) 0.0193(6) Uani 1.000000 .
H35 H 0.5731(3) 0.70093(13) 0.57550(11) 0.0232(8) Uiso 1.000000 R
C36 C 0.4176(3) 0.74146(13) 0.52349(12) 0.0214(7) Uani 1.000000 .
C37 C 0.3655(3) 0.74438(13) 0.47034(12) 0.0194(6) Uani 1.000000 .
H37 H 0.2825(3) 0.77042(13) 0.45929(12) 0.0233(8) Uiso 1.000000 R
C38 C 0.4316(3) 0.71020(13) 0.43292(11) 0.0169(6) Uani 1.000000 .
C39 C 0.7392(3) 0.62670(14) 0.52190(11) 0.0209(6) Uani 1.000000 .
H39a H 0.8313(4) 0.6456(4) 0.5125(7) 0.0314(10) Uiso 1.000000 GR
H39b H 0.7456(13) 0.6217(7) 0.56015(14) 0.0314(10) Uiso 1.000000 GR
H39c H 0.7245(10) 0.5854(3) 0.5050(6) 0.0314(10) Uiso 1.000000 GR
C40 C 0.3426(4) 0.77792(15) 0.56374(13) 0.0328(8) Uani 1.000000 .
H40a H 0.4098(10) 0.8108(7) 0.5792(6) 0.0491(12) Uiso 1.000000 GR
H40b H 0.2514(13) 0.7973(9) 0.5467(2) 0.0491(12) Uiso 1.000000 GR
H40c H 0.318(2) 0.7493(3) 0.5915(5) 0.0491(12) Uiso 1.000000 GR
C41 C 0.3686(3) 0.71126(14) 0.37600(12) 0.0236(7) Uani 1.000000 .
H41a H 0.3079(17) 0.6735(5) 0.3680(2) 0.0354(10) Uiso 1.000000 GR
H41b H 0.3068(17) 0.7489(5) 0.3691(2) 0.0354(10) Uiso 1.000000 GR
H41c H 0.4500(3) 0.7120(9) 0.35383(12) 0.0354(10) Uiso 1.000000 GR
C42 C 0.9257(3) 0.60190(12) 0.33892(11) 0.0153(6) Uani 1.000000 .
C43 C 0.9469(3) 0.63828(13) 0.29513(11) 0.0185(6) Uani 1.000000 .
C44 C 1.0731(3) 0.62631(14) 0.27080(11) 0.0203(6) Uani 1.000000 .
H44 H 1.0895(3) 0.65017(14) 0.24060(11) 0.0244(8) Uiso 1.000000 R
C45 C 1.1765(3) 0.58067(13) 0.28893(11) 0.0196(6) Uani 1.000000 .
C46 C 1.1507(3) 0.54612(13) 0.33310(11) 0.0187(6) Uani 1.000000 .
H46 H 1.2219(3) 0.51572(13) 0.34666(11) 0.0224(7) Uiso 1.000000 R
C47 C 1.0235(3) 0.55479(13) 0.35800(11) 0.0180(6) Uani 1.000000 .
C48 C 0.8362(4) 0.68827(15) 0.27459(13) 0.0286(7) Uani 1.000000 .
H48a H 0.7383(6) 0.6689(2) 0.2657(8) 0.0429(11) Uiso 1.000000 GR
H48b H 0.8299(17) 0.7205(5) 0.3017(3) 0.0429(11) Uiso 1.000000 GR
H48c H 0.8686(13) 0.7077(7) 0.2431(5) 0.0429(11) Uiso 1.000000 GR
C49 C 1.3120(3) 0.56911(16) 0.26156(12) 0.0287(7) Uani 1.000000 .
H49a H 1.2934(9) 0.5835(9) 0.2250(3) 0.0431(11) Uiso 1.000000 GR
H49b H 1.3964(6) 0.5923(8) 0.2796(5) 0.0431(11) Uiso 1.000000 GR
H49c H 1.3346(14) 0.52397(19) 0.2622(7) 0.0431(11) Uiso 1.000000 GR
C50 C 0.9928(3) 0.51180(14) 0.40229(12) 0.0232(7) Uani 1.000000 .
H50a H 0.944(2) 0.5356(3) 0.4282(4) 0.0347(10) Uiso 1.000000 GR
H50b H 0.9282(18) 0.4773(5) 0.38835(16) 0.0347(10) Uiso 1.000000 GR
H50c H 1.0866(4) 0.4946(7) 0.4192(5) 0.0347(10) Uiso 1.000000 GR

loop_
_atom_site_anharm_GC_C_label
_atom_site_anharm_GC_C_111
_atom_site_anharm_GC_C_112
_atom_site_anharm_GC_C_113
_atom_site_anharm_GC_C_122
_atom_site_anharm_GC_C_123
_atom_site_anharm_GC_C_133
_atom_site_anharm_GC_C_222
_atom_site_anharm_GC_C_223
_atom_site_anharm_GC_C_233
_atom_site_anharm_GC_C_333
Au1 0.00000005(8) -0.000000135(17) -0.000000011(14) -0.000000043(7)
-0.000000006(4) 0.000000001(5) -0.000000031(6) 0.000000006(2) -0.000000009(2)
-0.000000003(3)
Au2 -0.00000017(8) 0.000000007(16) 0.000000037(15) -0.000000016(7)
0.000000017(4) -0.000000027(5) 0.000000001(6) 0.000000001(2) 0.000000001(2)
0.000000007(4)

loop_
_atom_site_anharm_GC_D_label
_atom_site_anharm_GC_D_1111
_atom_site_anharm_GC_D_1112
_atom_site_anharm_GC_D_1113
_atom_site_anharm_GC_D_1122
_atom_site_anharm_GC_D_1123
_atom_site_anharm_GC_D_1133
_atom_site_anharm_GC_D_1222
_atom_site_anharm_GC_D_1223
_atom_site_anharm_GC_D_1233
_atom_site_anharm_GC_D_1333
_atom_site_anharm_GC_D_2222
_atom_site_anharm_GC_D_2223
_atom_site_anharm_GC_D_2233
_atom_site_anharm_GC_D_2333
_atom_site_anharm_GC_D_3333
Au1 0.000000098(9) 0.0000000051(18) 0.0000000024(15) 0.0000000095(5)
0.0000000003(3) 0.0000000036(4) 0.0000000012(3) -0.00000000021(12)
0.00000000024(11) 0.00000000058(19) 0.0000000022(3) -0.00000000014(11)
0.00000000087(6) -0.00000000004(8) 0.00000000147(15)
Au2 0.000000090(9) -0.0000000020(18) -0.0000000049(15) 0.0000000067(5)
-0.0000000011(3) 0.0000000045(4) -0.0000000005(3) -0.00000000049(12)
-0.00000000003(11) 0.00000000014(19) 0.0000000010(3) -0.00000000030(11)
0.00000000074(6) -0.00000000025(8) 0.00000000179(16)


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 2.2915(7) . ?
Au1 C5 1.989(3) . ?
S1 C1 1.745(3) . ?
O1 C2 1.243(3) . ?
N1 C1 1.306(3) . ?
N1 C4 1.363(4) . ?
N2 H2 0.8800 . ?
N2 C1 1.371(3) . ?
N2 C2 1.381(4) . ?
N3 C5 1.359(4) . ?
N3 C7 1.388(3) . ?
N3 C8 1.449(3) . ?
N4 C5 1.354(4) . ?
N4 C6 1.383(3) . ?
N4 C17 1.443(4) . ?
C2 C3 1.431(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.351(4) . ?
C4 H4 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.338(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.394(4) . ?
C8 C13 1.391(4) . ?
C9 C10 1.389(4) . ?
C9 C14 1.512(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(4) . ?
C11 C12 1.385(4) . ?
C11 C15 1.507(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(4) . ?
C13 C16 1.511(4) . ?
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 H16a 0.9800 . ?
C16 H16b 0.9800 . ?
C16 H16c 0.9800 . ?
C17 C18 1.397(4) . ?
C17 C22 1.399(4) . ?
C18 C19 1.395(4) . ?
C18 C23 1.497(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(4) . ?
C20 C21 1.385(4) . ?
C20 C24 1.513(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(4) . ?
C22 C25 1.504(4) . ?
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 H25a 0.9800 . ?
C25 H25b 0.9800 . ?
C25 H25c 0.9800 . ?
Au2 S2 2.3001(7) . ?
Au2 C30 1.998(3) . ?
S2 C26 1.743(3) . ?
O2 C27 1.242(3) . ?
N5 C26 1.310(3) . ?
N5 C29 1.370(4) . ?
N6 H6a 0.8800 . ?
N6 C26 1.368(3) . ?
N6 C27 1.386(3) . ?
N7 C30 1.365(3) . ?
N7 C32 1.384(3) . ?
N7 C33 1.444(3) . ?
N8 C30 1.354(3) . ?
N8 C31 1.383(3) . ?
N8 C42 1.442(3) . ?
C27 C28 1.427(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.356(4) . ?
C29 H29 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.331(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.399(4) . ?
C33 C38 1.385(4) . ?
C34 C35 1.390(4) . ?
C34 C39 1.502(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.380(4) . ?
C36 C37 1.390(4) . ?
C36 C40 1.510(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.390(4) . ?
C38 C41 1.504(4) . ?
C39 H39a 0.9800 . ?
C39 H39b 0.9800 . ?
C39 H39c 0.9800 . ?
C40 H40a 0.9800 . ?
C40 H40b 0.9800 . ?
C40 H40c 0.9800 . ?
C41 H41a 0.9800 . ?
C41 H41b 0.9800 . ?
C41 H41c 0.9800 . ?
C42 C43 1.392(4) . ?
C42 C47 1.388(4) . ?
C43 C44 1.386(4) . ?
C43 C48 1.513(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.391(4) . ?
C45 C46 1.390(4) . ?
C45 C49 1.501(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.390(4) . ?
C47 C50 1.506(4) . ?
C48 H48a 0.9800 . ?
C48 H48b 0.9800 . ?
C48 H48c 0.9800 . ?
C49 H49a 0.9800 . ?
C49 H49b 0.9800 . ?
C49 H49c 0.9800 . ?
C50 H50a 0.9800 . ?
C50 H50b 0.9800 . ?
C50 H50c 0.9800 . ?

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 S1 179.98(8) . . ?
C1 S1 Au1 100.96(9) . . ?
C4 N1 C1 115.5(2) . . ?
C1 N2 H2 118.15(15) . . ?
C2 N2 H2 118.15(15) . . ?
C2 N2 C1 123.7(2) . . ?
C7 N3 C5 110.4(2) . . ?
C8 N3 C5 124.0(2) . . ?
C8 N3 C7 125.6(2) . . ?
C6 N4 C5 111.0(2) . . ?
C17 N4 C5 123.0(2) . . ?
C17 N4 C6 125.9(2) . . ?
N1 C1 S1 122.6(2) . . ?
N2 C1 S1 114.8(2) . . ?
N2 C1 N1 122.6(3) . . ?
N2 C2 O1 119.7(2) . . ?
C3 C2 O1 126.8(3) . . ?
C3 C2 N2 113.5(2) . . ?
H3 C3 C2 120.62(16) . . ?
C4 C3 C2 118.8(3) . . ?
C4 C3 H3 120.62(18) . . ?
C3 C4 N1 125.9(3) . . ?
H4 C4 N1 117.07(15) . . ?
H4 C4 C3 117.07(18) . . ?
N3 C5 Au1 126.5(2) . . ?
N4 C5 Au1 128.9(2) . . ?
N4 C5 N3 104.6(2) . . ?
H6 C6 N4 126.59(16) . . ?
C7 C6 N4 106.8(2) . . ?
C7 C6 H6 126.59(16) . . ?
C6 C7 N3 107.2(2) . . ?
H7 C7 N3 126.42(15) . . ?
H7 C7 C6 126.42(16) . . ?
C9 C8 N3 118.3(2) . . ?
C13 C8 N3 119.2(2) . . ?
C13 C8 C9 122.5(3) . . ?
C10 C9 C8 117.5(3) . . ?
C14 C9 C8 121.8(3) . . ?
C14 C9 C10 120.6(3) . . ?
H10 C10 C9 118.75(17) . . ?
C11 C10 C9 122.5(3) . . ?
C11 C10 H10 118.75(17) . . ?
C12 C11 C10 117.5(3) . . ?
C15 C11 C10 122.3(3) . . ?
C15 C11 C12 120.2(3) . . ?
H12 C12 C11 118.55(17) . . ?
C13 C12 C11 122.9(3) . . ?
C13 C12 H12 118.55(17) . . ?
C12 C13 C8 117.1(3) . . ?
C16 C13 C8 123.5(3) . . ?
C16 C13 C12 119.4(3) . . ?
H14a C14 C9 109.5 . . ?
H14b C14 C9 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 C9 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
H15a C15 C11 109.5 . . ?
H15b C15 C11 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 C11 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
H16a C16 C13 109.5 . . ?
H16b C16 C13 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C13 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
C18 C17 N4 118.6(3) . . ?
C22 C17 N4 118.6(3) . . ?
C22 C17 C18 122.8(3) . . ?
C19 C18 C17 117.2(3) . . ?
C23 C18 C17 121.5(3) . . ?
C23 C18 C19 121.2(3) . . ?
H19 C19 C18 119.02(17) . . ?
C20 C19 C18 122.0(3) . . ?
C20 C19 H19 119.02(18) . . ?
C21 C20 C19 118.8(3) . . ?
C24 C20 C19 120.4(3) . . ?
C24 C20 C21 120.8(3) . . ?
H21 C21 C20 118.84(18) . . ?
C22 C21 C20 122.3(3) . . ?
C22 C21 H21 118.84(18) . . ?
C21 C22 C17 116.9(3) . . ?
C25 C22 C17 121.2(3) . . ?
C25 C22 C21 121.9(3) . . ?
H23a C23 C18 109.5 . . ?
H23b C23 C18 109.5 . . ?
H23b C23 H23a 109.5 . . ?
H23c C23 C18 109.5 . . ?
H23c C23 H23a 109.5 . . ?
H23c C23 H23b 109.5 . . ?
H24a C24 C20 109.5 . . ?
H24b C24 C20 109.5 . . ?
H24b C24 H24a 109.5 . . ?
H24c C24 C20 109.5 . . ?
H24c C24 H24a 109.5 . . ?
H24c C24 H24b 109.5 . . ?
H25a C25 C22 109.5 . . ?
H25b C25 C22 109.5 . . ?
H25b C25 H25a 109.5 . . ?
H25c C25 C22 109.5 . . ?
H25c C25 H25a 109.5 . . ?
H25c C25 H25b 109.5 . . ?
C30 Au2 S2 177.04(8) . . ?
C26 S2 Au2 102.25(9) . . ?
C29 N5 C26 115.4(2) . . ?
C26 N6 H6a 118.06(14) . . ?
C27 N6 H6a 118.06(15) . . ?
C27 N6 C26 123.9(2) . . ?
C32 N7 C30 110.9(2) . . ?
C33 N7 C30 123.8(2) . . ?
C33 N7 C32 125.3(2) . . ?
C31 N8 C30 110.9(2) . . ?
C42 N8 C30 125.8(2) . . ?
C42 N8 C31 123.1(2) . . ?
N5 C26 S2 122.4(2) . . ?
N6 C26 S2 114.89(19) . . ?
N6 C26 N5 122.7(2) . . ?
N6 C27 O2 120.6(2) . . ?
C28 C27 O2 126.0(3) . . ?
C28 C27 N6 113.4(2) . . ?
H28 C28 C27 120.46(16) . . ?
C29 C28 C27 119.1(3) . . ?
C29 C28 H28 120.46(17) . . ?
C28 C29 N5 125.5(3) . . ?
H29 C29 N5 117.26(16) . . ?
H29 C29 C28 117.26(17) . . ?
N7 C30 Au2 123.51(19) . . ?
N8 C30 Au2 132.31(19) . . ?
N8 C30 N7 104.0(2) . . ?
H31 C31 N8 126.33(15) . . ?
C32 C31 N8 107.3(2) . . ?
C32 C31 H31 126.33(16) . . ?
C31 C32 N7 106.8(2) . . ?
H32 C32 N7 126.62(14) . . ?
H32 C32 C31 126.62(16) . . ?
C34 C33 N7 118.0(2) . . ?
C38 C33 N7 118.7(2) . . ?
C38 C33 C34 123.2(2) . . ?
C35 C34 C33 116.7(3) . . ?
C39 C34 C33 122.2(2) . . ?
C39 C34 C35 121.1(3) . . ?
H35 C35 C34 118.84(17) . . ?
C36 C35 C34 122.3(3) . . ?
C36 C35 H35 118.84(17) . . ?
C37 C36 C35 118.7(3) . . ?
C40 C36 C35 120.3(3) . . ?
C40 C36 C37 121.0(3) . . ?
H37 C37 C36 119.13(16) . . ?
C38 C37 C36 121.7(3) . . ?
C38 C37 H37 119.13(17) . . ?
C37 C38 C33 117.3(3) . . ?
C41 C38 C33 121.8(2) . . ?
C41 C38 C37 120.9(3) . . ?
H39a C39 C34 109.5 . . ?
H39b C39 C34 109.5 . . ?
H39b C39 H39a 109.5 . . ?
H39c C39 C34 109.5 . . ?
H39c C39 H39a 109.5 . . ?
H39c C39 H39b 109.5 . . ?
H40a C40 C36 109.5 . . ?
H40b C40 C36 109.5 . . ?
H40b C40 H40a 109.5 . . ?
H40c C40 C36 109.5 . . ?
H40c C40 H40a 109.5 . . ?
H40c C40 H40b 109.5 . . ?
H41a C41 C38 109.5 . . ?
H41b C41 C38 109.5 . . ?
H41b C41 H41a 109.5 . . ?
H41c C41 C38 109.5 . . ?
H41c C41 H41a 109.5 . . ?
H41c C41 H41b 109.5 . . ?
C43 C42 N8 118.9(2) . . ?
C47 C42 N8 118.0(2) . . ?
C47 C42 C43 122.9(2) . . ?
C44 C43 C42 117.1(3) . . ?
C48 C43 C42 121.5(2) . . ?
C48 C43 C44 121.4(3) . . ?
H44 C44 C43 118.77(17) . . ?
C45 C44 C43 122.5(3) . . ?
C45 C44 H44 118.77(16) . . ?
C46 C45 C44 118.0(2) . . ?
C49 C45 C44 120.9(3) . . ?
C49 C45 C46 121.0(3) . . ?
H46 C46 C45 119.08(17) . . ?
C47 C46 C45 121.8(3) . . ?
C47 C46 H46 119.08(17) . . ?
C46 C47 C42 117.6(3) . . ?
C50 C47 C42 122.5(2) . . ?
C50 C47 C46 119.9(3) . . ?
H48a C48 C43 109.5 . . ?
H48b C48 C43 109.5 . . ?
H48b C48 H48a 109.5 . . ?
H48c C48 C43 109.5 . . ?
H48c C48 H48a 109.5 . . ?
H48c C48 H48b 109.5 . . ?
H49a C49 C45 109.5 . . ?
H49b C49 C45 109.5 . . ?
H49b C49 H49a 109.5 . . ?
H49c C49 C45 109.5 . . ?
H49c C49 H49a 109.5 . . ?
H49c C49 H49b 109.5 . . ?
H50a C50 C47 109.5 . . ?
H50b C50 C47 109.5 . . ?
H50b C50 H50a 109.5 . . ?
H50c C50 C47 109.5 . . ?
H50c C50 H50a 109.5 . . ?
H50c C50 H50b 109.5 . . ?

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 C5 N3 C7 -179.9(2) . . . . ?
Au1 C5 N3 C8 0.7(3) . . . . ?
Au1 C5 N4 C6 -179.8(2) . . . . ?
Au1 C5 N4 C17 3.8(3) . . . . ?
S1 C1 N1 C4 175.2(2) . . . . ?
S1 C1 N2 C2 -174.83(18) . . . . ?
O1 C2 N2 C1 179.4(2) . . . . ?
O1 C2 C3 C4 177.5(3) . . . . ?
N1 C1 N2 C2 4.2(3) . . . . ?
N1 C4 C3 C2 2.3(3) . . . . ?
N2 C2 C3 C4 -1.9(3) . . . . ?
N3 C5 N4 C6 0.8(2) . . . . ?
N3 C5 N4 C17 -175.6(2) . . . . ?
N3 C7 C6 N4 0.6(2) . . . . ?
N3 C8 C9 C10 179.7(2) . . . . ?
N3 C8 C9 C14 -1.8(3) . . . . ?
N3 C8 C13 C12 -179.6(2) . . . . ?
N3 C8 C13 C16 -0.1(3) . . . . ?
N4 C17 C18 C19 -179.0(2) . . . . ?
N4 C17 C18 C23 1.2(3) . . . . ?
N4 C17 C22 C21 -179.9(2) . . . . ?
N4 C17 C22 C25 0.8(3) . . . . ?
C8 C9 C10 C11 -0.3(3) . . . . ?
C8 C13 C12 C11 0.1(3) . . . . ?
C9 C10 C11 C12 0.8(3) . . . . ?
C9 C10 C11 C15 -178.4(3) . . . . ?
C10 C11 C12 C13 -0.7(3) . . . . ?
C11 C12 C13 C16 -179.4(3) . . . . ?
C17 C18 C19 C20 -0.8(3) . . . . ?
C17 C22 C21 C20 -1.5(3) . . . . ?
C18 C19 C20 C21 -0.0(3) . . . . ?
C18 C19 C20 C24 178.8(3) . . . . ?
C19 C20 C21 C22 1.3(3) . . . . ?
C20 C21 C22 C25 177.7(3) . . . . ?
Au2 C30 N7 C32 175.6(2) . . . . ?
Au2 C30 N7 C33 -4.8(3) . . . . ?
Au2 C30 N8 C31 -175.3(3) . . . . ?
Au2 C30 N8 C42 9.5(3) . . . . ?
S2 C26 N5 C29 178.9(2) . . . . ?
S2 C26 N6 C27 -178.62(19) . . . . ?
O2 C27 N6 C26 179.9(2) . . . . ?
O2 C27 C28 C29 179.0(3) . . . . ?
N5 C26 N6 C27 0.6(3) . . . . ?
N5 C29 C28 C27 1.7(4) . . . . ?
N6 C27 C28 C29 -1.2(3) . . . . ?
N7 C30 N8 C31 0.2(3) . . . . ?
N7 C30 N8 C42 -174.97(19) . . . . ?
N7 C32 C31 N8 -0.3(2) . . . . ?
N7 C33 C34 C35 179.4(2) . . . . ?
N7 C33 C34 C39 -2.1(3) . . . . ?
N7 C33 C38 C37 -178.6(2) . . . . ?
N7 C33 C38 C41 3.2(3) . . . . ?
N8 C42 C43 C44 -175.2(2) . . . . ?
N8 C42 C43 C48 4.1(3) . . . . ?
N8 C42 C47 C46 177.3(2) . . . . ?
N8 C42 C47 C50 0.1(3) . . . . ?
C33 C34 C35 C36 -0.1(3) . . . . ?
C33 C38 C37 C36 -1.6(3) . . . . ?
C34 C35 C36 C37 0.9(3) . . . . ?
C34 C35 C36 C40 179.7(3) . . . . ?
C35 C36 C37 C38 -0.0(3) . . . . ?
C36 C37 C38 C41 176.7(3) . . . . ?
C42 C43 C44 C45 -0.7(3) . . . . ?
C42 C47 C46 C45 -3.4(3) . . . . ?
C43 C44 C45 C46 0.1(3) . . . . ?
C43 C44 C45 C49 -179.9(3) . . . . ?
C44 C45 C46 C47 2.0(3) . . . . ?
C45 C46 C47 C50 173.8(3) . . . . ?


_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
- Detector area scaling
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AuIMesStzn
_database_code_depnum_ccdc_archive 'CCDC 2363394'
loop_
_audit_author_name
_audit_author_address
'Joao Honorato de Araujo Neto'
;Institute of Chemistry, University of Sao Paulo
Brazil
;
_audit_update_record             
;
2024-08-12 deposited with the CCDC.	2024-08-15 downloaded from the CCDC.
;
_audit_creation_date             2024-08-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H28 Au N3 S2'
_chemical_formula_sum            'C24 H28 Au N3 S2'
_chemical_formula_weight         619.58
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.6550(2)
_cell_length_b                   14.1032(3)
_cell_length_c                   19.7630(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2412.35(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20002
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      34.0770
_cell_measurement_theta_min      2.5080
_shelx_estimated_absorpt_T_max   0.834
_shelx_estimated_absorpt_T_min   0.671
_exptl_absorpt_coefficient_mu    6.287
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.669
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.100a (Rigaku Oxford Diffraction, 2023)
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_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -1 0.0289
0 1 1 0.0241
0 -1 1 0.0253
0 1 -1 0.0245
-1 2 -1 0.0286
2 -1 -2 0.0340
-1 0 1 0.0256
-1 1 -1 0.0274
2 -1 0 0.0331
1 0 -1 0.0337
0 0 1 0.0135
0 0 -1 0.0169
1 2 2 0.0274
-1 -2 -2 0.0325
-2 -1 -1 0.0263

_exptl_crystal_size_max          0.069
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27934
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.670
_diffrn_reflns_theta_min         2.517
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00   6.00   0.50   12.30    --  -12.13 -68.00 -42.00  180
  2  ω    -84.00   2.00   0.50   12.30    --  -12.13 -56.00 105.00  172
  3  ω    -16.00  10.00   0.50   12.30    --  -12.13 -77.00 120.00   52
  4  ω     56.00  86.00   0.50   12.30    --   12.92 178.00  30.00   60
  5  ω     56.00  86.00   0.50   12.30    --   12.92 178.00-120.00   60
  6  ω     56.00  86.00   0.50   12.30    --   12.92 178.00-180.00   60
  7  ω     53.00  84.00   0.50   12.30    --   12.92-178.00 -30.00   62
  8  ω    -26.00  50.00   0.50   12.30    --  -12.13  56.00-112.00  152
  9  ω    -61.00 -23.00   0.50   12.30    --   12.92 -19.00  30.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.755
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4405
_reflns_number_total             4584
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.311(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         4584
_refine_ls_number_restraints     288
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0193
_refine_ls_restrained_S_all      1.034
_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)+4.6822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0398
_refine_ls_wR_factor_ref         0.0410
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.689(13)
 0.311(13)
2. 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
3. Uiso/Uaniso restraints and constraints
C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C23 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C32) = Uanis(C24) = Uanis(C36) = Uanis(C28)
Uanis(C29) = Uanis(C37) = Uanis(C31) = Uanis(C39)
Uanis(C33) = Uanis(C25) = Uanis(C35) = Uanis(C27)
Uanis(C4) = Uanis(C3)
Uanis(N3) = Uanis(N2)
Uanis(N5) = Uanis(N4)
Uanis(C45) = Uanis(C44) = Uanis(C41) = Uanis(C42) = Uanis(C40) = Uanis(C43)
Uanis(C14) = Uanis(C5)
Uanis(C15) = Uanis(C19)
4. Rigid body (RIGU) restrains
 C14, C15, C16, C17, C18, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C5, C6, C7, C8, C9, C10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C23, C24, C25, C26, C27, C28
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C32, C33, C34, C35, C36
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C23, C32, C33, C34, C35, C36
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: S2(0.6) S3(0.4) N2(0.4) N3(0.6) N4(0.6) N5(0.4) H2A(0.6) H2B(0.4)
 C3(0.6) H3(0.6) C4(0.4) H4(0.4) C7(0.67) H7(0.67) C8(0.67) C9(0.67) H9(0.67)
 C10(0.67) C5(0.67) C6(0.67) C11(0.67) H11A(0.67) H11B(0.67) H11C(0.67)
 C12(0.67) H12A(0.67) H12B(0.67) H12C(0.67) C13(0.67) H13A(0.67) H13B(0.67)
 H13C(0.67) C15(0.33) C16(0.33) H16(0.33) C17(0.33) C18(0.33) H18(0.33)
 C19(0.33) C14(0.33) C20(0.33) H20A(0.33) H20B(0.33) H20C(0.33) C21(0.33)
 H21A(0.33) H21B(0.33) H21C(0.33) C22(0.33) H22A(0.33) H22B(0.33) H22C(0.33)
 C24(0.6) C25(0.6) H25(0.6) C26(0.6) C27(0.6) H27(0.6) C28(0.6) C29(0.6)
 H29A(0.6) H29B(0.6) H29C(0.6) C30(0.6) H30A(0.6) H30B(0.6) H30C(0.6) C31(0.6)
 H31A(0.6) H31B(0.6) H31C(0.6) C32(0.4) C33(0.4) H33(0.4) C34(0.4) C35(0.4)
 H35(0.4) C36(0.4) C37(0.4) H37A(0.4) H37B(0.4) H37C(0.4) C38(0.4) H38A(0.4)
 H38B(0.4) H38C(0.4) C39(0.4) H39A(0.4) H39B(0.4) H39C(0.4) C40(0.6) C41(0.6)
 H41A(0.6) H41B(0.6) C42(0.6) H42A(0.6) H42B(0.6) C43(0.4) C44(0.4) H44A(0.4)
 H44B(0.4) C45(0.4) H45A(0.4) H45B(0.4)
6.a Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C42(H42A,H42B), C44(H44A,H44B), C45(H45A,H45B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2A), C2(H2B), C3(H3), C4(H4), C7(H7), C9(H9), C16(H16), C18(H18),
 C25(H25), C27(H27), C33(H33), C35(H35)
6.c Fitted hexagon refined as free rotating group:
 C7(C8,C9,C10,C5,C6), C15(C16,C17,C18,C19,C14), C23(C24,C25,C26,C27,C28)
6.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C31(H31A,H31B,H31C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C),
 C39(H39A,H39B,H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.73934(2) 0.52084(2) 0.45250(2) 0.01973(6) Uani 1 1 d . . . . .
S1 S 0.74064(19) 0.47243(9) 0.56344(5) 0.0233(2) Uani 1 1 d . . . . .
S2 S 0.5310(3) 0.3369(2) 0.49268(14) 0.0202(6) Uani 0.6 1 d . . P A 1
S3 S 0.9506(5) 0.3386(4) 0.4908(3) 0.0366(12) Uani 0.4 1 d . . P B 2
N1 N 0.7395(8) 0.6548(3) 0.33382(19) 0.0251(10) Uani 1 1 d . . . . .
N2 N 0.7860(19) 0.5149(11) 0.2991(6) 0.0168(15) Uani 0.4 1 d . . P C 2
N3 N 0.7135(12) 0.5087(7) 0.2987(4) 0.0168(15) Uani 0.6 1 d . . P C 1
N4 N 0.6906(9) 0.2931(7) 0.6004(4) 0.0187(12) Uani 0.6 1 d . . P A 1
N5 N 0.8090(14) 0.2965(11) 0.6033(7) 0.0187(12) Uani 0.4 1 d . . P B 2
C1 C 0.7373(10) 0.5645(4) 0.3562(2) 0.0305(13) Uani 1 1 d . . . . .
C2 C 0.7385(13) 0.6587(4) 0.2639(3) 0.0449(19) Uani 1 1 d . . . . .
H2A H 0.753954 0.713257 0.236628 0.054 Uiso 0.6 1 calc R U P D 1
H2B H 0.708834 0.710481 0.236119 0.054 Uiso 0.4 1 calc R U P E 2
C3 C 0.7099(14) 0.5656(9) 0.2413(6) 0.0213(18) Uani 0.6 1 d . . P C 1
H3 H 0.691940 0.545753 0.196029 0.026 Uiso 0.6 1 calc R U P C 1
C4 C 0.789(2) 0.5726(14) 0.2440(9) 0.0213(18) Uani 0.4 1 d . . P C 2
H4 H 0.820551 0.555428 0.199659 0.026 Uiso 0.4 1 calc R U P C 2
C7 C 0.5812(8) 0.2626(5) 0.3263(4) 0.041(3) Uani 0.67 1 d G U P C 1
H7 H 0.490438 0.230061 0.340111 0.049 Uiso 0.67 1 calc R U P C 1
C8 C 0.7161(11) 0.2123(3) 0.3135(4) 0.038(3) Uani 0.67 1 d G U P C 1
C9 C 0.8489(8) 0.2600(5) 0.2933(4) 0.036(3) Uani 0.67 1 d G U P C 1
H9 H 0.941121 0.225614 0.284510 0.043 Uiso 0.67 1 calc R U P C 1
C10 C 0.8467(7) 0.3580(5) 0.2858(4) 0.031(2) Uani 0.67 1 d G U P C 1
C5 C 0.7117(8) 0.4083(3) 0.2986(4) 0.0210(16) Uani 0.67 1 d G U P C 1
C6 C 0.5790(6) 0.3606(5) 0.3189(4) 0.033(2) Uani 0.67 1 d G U P C 1
C11 C 0.4288(11) 0.4160(10) 0.3289(6) 0.038(3) Uani 0.67 1 d . . P C 1
H11A H 0.345498 0.372002 0.340798 0.057 Uiso 0.67 1 calc R U P C 1
H11B H 0.402349 0.449303 0.287000 0.057 Uiso 0.67 1 calc R U P C 1
H11C H 0.442469 0.462199 0.365509 0.057 Uiso 0.67 1 calc R U P C 1
C12 C 0.725(2) 0.1064(10) 0.3270(7) 0.051(4) Uani 0.67 1 d . . P C 1
H12A H 0.625714 0.084024 0.344480 0.077 Uiso 0.67 1 calc R U P C 1
H12B H 0.806269 0.093863 0.360460 0.077 Uiso 0.67 1 calc R U P C 1
H12C H 0.749500 0.073057 0.284839 0.077 Uiso 0.67 1 calc R U P C 1
C13 C 0.9881(12) 0.4108(9) 0.2587(6) 0.034(3) Uani 0.67 1 d . . P C 1
H13A H 1.074168 0.366258 0.253371 0.052 Uiso 0.67 1 calc R U P C 1
H13B H 1.017548 0.460912 0.290515 0.052 Uiso 0.67 1 calc R U P C 1
H13C H 0.963231 0.439084 0.214695 0.052 Uiso 0.67 1 calc R U P C 1
C15 C 0.6685(12) 0.3617(8) 0.2840(7) 0.018(3) Uani 0.33 1 d G U P C 2
C16 C 0.6724(12) 0.2635(8) 0.2899(7) 0.020(4) Uani 0.33 1 d G U P C 2
H16 H 0.582669 0.227227 0.280181 0.024 Uiso 0.33 1 calc R U P C 2
C17 C 0.8077(15) 0.2184(6) 0.3100(8) 0.022(4) Uani 0.33 1 d G U P C 2
C18 C 0.9390(12) 0.2715(9) 0.3242(7) 0.020(4) Uani 0.33 1 d G U P C 2
H18 H 1.031489 0.240735 0.337889 0.024 Uiso 0.33 1 calc R U P C 2
C19 C 0.9351(12) 0.3697(9) 0.3183(6) 0.018(3) Uani 0.33 1 d G U P C 2
C14 C 0.7999(16) 0.4148(6) 0.2982(7) 0.0210(16) Uani 0.33 1 d G U P C 2
C20 C 0.521(2) 0.4075(18) 0.2582(12) 0.029(6) Uani 0.33 1 d . . P C 2
H20A H 0.488499 0.457701 0.289433 0.043 Uiso 0.33 1 calc R U P C 2
H20B H 0.439053 0.359510 0.255105 0.043 Uiso 0.33 1 calc R U P C 2
H20C H 0.539108 0.434814 0.213281 0.043 Uiso 0.33 1 calc R U P C 2
C21 C 0.811(3) 0.110(2) 0.3215(13) 0.036(6) Uani 0.33 1 d . . P C 2
H21A H 0.715524 0.090372 0.344258 0.054 Uiso 0.33 1 calc R U P C 2
H21B H 0.899912 0.093594 0.349834 0.054 Uiso 0.33 1 calc R U P C 2
H21C H 0.819294 0.077600 0.277860 0.054 Uiso 0.33 1 calc R U P C 2
C22 C 1.078(2) 0.4260(19) 0.3305(11) 0.028(5) Uani 0.33 1 d . . P C 2
H22A H 1.076110 0.451072 0.376782 0.042 Uiso 0.33 1 calc R U P C 2
H22B H 1.082369 0.478666 0.298284 0.042 Uiso 0.33 1 calc R U P C 2
H22C H 1.168423 0.385273 0.324648 0.042 Uiso 0.33 1 calc R U P C 2
C23 C 0.7357(6) 0.7356(3) 0.37772(19) 0.0209(10) Uani 1 1 d G U . . .
C24 C 0.8638(5) 0.7874(5) 0.3985(4) 0.0238(16) Uani 0.6 1 d G U P F 1
C25 C 0.8449(8) 0.8658(5) 0.4402(4) 0.0273(13) Uani 0.6 1 d G U P F 1
H25 H 0.932520 0.901239 0.454418 0.033 Uiso 0.6 1 calc R U P F 1
C26 C 0.6980(10) 0.8924(4) 0.4613(4) 0.019(2) Uani 0.6 1 d G U P F 1
C27 C 0.5698(7) 0.8406(6) 0.4406(4) 0.0273(13) Uani 0.6 1 d G U P F 1
H27 H 0.469389 0.858748 0.454979 0.033 Uiso 0.6 1 calc R U P F 1
C28 C 0.5887(5) 0.7622(5) 0.3988(3) 0.0238(16) Uani 0.6 1 d G U P F 1
C29 C 1.0185(16) 0.7459(14) 0.3696(8) 0.055(3) Uani 0.6 1 d . . P F 1
H29A H 1.025088 0.678235 0.380320 0.083 Uiso 0.6 1 calc R U P F 1
H29B H 1.106310 0.779279 0.389937 0.083 Uiso 0.6 1 calc R U P F 1
H29C H 1.020875 0.754435 0.320346 0.083 Uiso 0.6 1 calc R U P F 1
C30 C 0.6848(12) 0.9790(12) 0.5040(6) 0.029(2) Uani 0.6 1 d . . P F 1
H30A H 0.579098 1.003614 0.501499 0.043 Uiso 0.6 1 calc R U P F 1
H30B H 0.757111 1.027279 0.487559 0.043 Uiso 0.6 1 calc R U P F 1
H30C H 0.709644 0.963128 0.551035 0.043 Uiso 0.6 1 calc R U P F 1
C31 C 0.4418(15) 0.7060(16) 0.3819(8) 0.055(3) Uani 0.6 1 d . . P F 1
H31A H 0.360447 0.721918 0.414420 0.083 Uiso 0.6 1 calc R U P F 1
H31B H 0.463894 0.637908 0.384243 0.083 Uiso 0.6 1 calc R U P F 1
H31C H 0.407220 0.722235 0.336078 0.083 Uiso 0.6 1 calc R U P F 1
C32 C 0.8885(18) 0.7605(14) 0.4019(10) 0.0238(16) Uani 0.4 1 d . U P F 2
C33 C 0.8991(17) 0.8398(13) 0.4420(10) 0.0273(13) Uani 0.4 1 d . U P F 2
H33 H 0.997081 0.857560 0.459543 0.033 Uiso 0.4 1 calc R U P F 2
C34 C 0.771(2) 0.8948(11) 0.4577(9) 0.024(4) Uani 0.4 1 d . U P F 2
C35 C 0.628(2) 0.8681(14) 0.4350(10) 0.0273(13) Uani 0.4 1 d . U P F 2
H35 H 0.539081 0.901934 0.449854 0.033 Uiso 0.4 1 calc R U P F 2
C36 C 0.6095(19) 0.7912(14) 0.3900(11) 0.0238(16) Uani 0.4 1 d . U P F 2
C37 C 1.040(2) 0.717(2) 0.3956(13) 0.055(3) Uani 0.4 1 d . . P F 2
H37A H 1.062832 0.705585 0.347650 0.083 Uiso 0.4 1 calc R U P F 2
H37B H 1.040082 0.655833 0.419742 0.083 Uiso 0.4 1 calc R U P F 2
H37C H 1.118246 0.758459 0.415062 0.083 Uiso 0.4 1 calc R U P F 2
C38 C 0.793(3) 0.9820(18) 0.5056(9) 0.041(4) Uani 0.4 1 d . . P F 2
H38A H 0.839697 0.961141 0.548162 0.061 Uiso 0.4 1 calc R U P F 2
H38B H 0.691777 1.010865 0.514973 0.061 Uiso 0.4 1 calc R U P F 2
H38C H 0.859844 1.028707 0.483707 0.061 Uiso 0.4 1 calc R U P F 2
C39 C 0.458(2) 0.759(2) 0.3617(14) 0.055(3) Uani 0.4 1 d . . P F 2
H39A H 0.413295 0.710804 0.391618 0.083 Uiso 0.4 1 calc R U P F 2
H39B H 0.474770 0.731493 0.316689 0.083 Uiso 0.4 1 calc R U P F 2
H39C H 0.387836 0.812991 0.358225 0.083 Uiso 0.4 1 calc R U P F 2
C40 C 0.6614(11) 0.3595(8) 0.5598(5) 0.0214(8) Uani 0.6 1 d . . P A 1
C41 C 0.6155(11) 0.2035(9) 0.5776(6) 0.0214(8) Uani 0.6 1 d . . P A 1
H41A H 0.581822 0.166217 0.617374 0.026 Uiso 0.6 1 calc R U P A 1
H41B H 0.690305 0.164837 0.551570 0.026 Uiso 0.6 1 calc R U P A 1
C42 C 0.4789(11) 0.2264(9) 0.5341(5) 0.0214(8) Uani 0.6 1 d . . P A 1
H42A H 0.384759 0.234421 0.561984 0.026 Uiso 0.6 1 calc R U P A 1
H42B H 0.460568 0.175638 0.500470 0.026 Uiso 0.6 1 calc R U P A 1
C43 C 0.8275(16) 0.3633(12) 0.5602(8) 0.0214(8) Uani 0.4 1 d . . P B 2
C44 C 0.8891(17) 0.2109(13) 0.5834(9) 0.0214(8) Uani 0.4 1 d . . P B 2
H44A H 0.813711 0.165193 0.564547 0.026 Uiso 0.4 1 calc R U P B 2
H44B H 0.936889 0.181537 0.623859 0.026 Uiso 0.4 1 calc R U P B 2
C45 C 1.0188(17) 0.2314(13) 0.5289(8) 0.0214(8) Uani 0.4 1 d . . P B 2
H45A H 1.025988 0.179483 0.495348 0.026 Uiso 0.4 1 calc R U P B 2
H45B H 1.120990 0.240687 0.550431 0.026 Uiso 0.4 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.2964(10) . ?
Au1 C1 2.001(5) . ?
S1 C40 1.736(11) . ?
S1 C43 1.715(16) . ?
S2 C40 1.770(10) . ?
S2 C42 1.817(12) . ?
S3 C43 1.772(16) . ?
S3 C45 1.789(18) . ?
N1 C1 1.347(7) . ?
N1 C2 1.382(6) . ?
N1 C23 1.433(5) . ?
N2 C1 1.393(15) . ?
N2 C4 1.36(2) . ?
N2 C14 1.417(18) . ?
N3 C1 1.397(10) . ?
N3 C3 1.390(14) . ?
N3 C5 1.416(11) . ?
N4 C40 1.258(14) . ?
N4 C41 1.491(14) . ?
N5 C43 1.28(2) . ?
N5 C44 1.45(2) . ?
C2 H2A 0.9500 . ?
C2 H2B 0.9500 . ?
C2 C3 1.409(14) . ?
C2 C4 1.35(2) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.3900 . ?
C7 C6 1.3900 . ?
C8 C9 1.3900 . ?
C8 C12 1.519(15) . ?
C9 H9 0.9500 . ?
C9 C10 1.3900 . ?
C10 C5 1.3900 . ?
C10 C13 1.530(11) . ?
C5 C6 1.3900 . ?
C6 C11 1.529(13) . ?
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 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 C16 1.3900 . ?
C15 C14 1.3900 . ?
C15 C20 1.52(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C17 C21 1.55(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.3900 . ?
C19 C14 1.3900 . ?
C19 C22 1.49(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C23 C32 1.449(18) . ?
C23 C36 1.367(19) . ?
C24 C25 1.3900 . ?
C24 C29 1.569(16) . ?
C25 H25 0.9500 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C26 C30 1.489(14) . ?
C27 H27 0.9500 . ?
C27 C28 1.3900 . ?
C28 C31 1.535(16) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.37(3) . ?
C32 C37 1.45(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.39(2) . ?
C34 C35 1.37(2) . ?
C34 C38 1.56(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.41(3) . ?
C36 C39 1.49(3) . ?
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 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.496(14) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.58(2) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?

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 179.32(18) . . ?
C40 S1 Au1 103.4(4) . . ?
C43 S1 Au1 103.5(5) . . ?
C40 S2 C42 88.6(5) . . ?
C43 S3 C45 92.2(8) . . ?
C1 N1 C2 111.4(4) . . ?
C1 N1 C23 123.5(4) . . ?
C2 N1 C23 125.0(4) . . ?
C1 N2 C14 122.4(11) . . ?
C4 N2 C1 110.7(14) . . ?
C4 N2 C14 125.8(14) . . ?
C1 N3 C5 124.5(7) . . ?
C3 N3 C1 110.0(9) . . ?
C3 N3 C5 125.1(8) . . ?
C40 N4 C41 110.5(9) . . ?
C43 N5 C44 112.0(13) . . ?
N1 C1 Au1 127.1(3) . . ?
N1 C1 N2 101.8(7) . . ?
N1 C1 N3 105.5(5) . . ?
N2 C1 Au1 127.8(7) . . ?
N3 C1 Au1 127.0(5) . . ?
N1 C2 H2A 126.8 . . ?
N1 C2 H2B 127.6 . . ?
N1 C2 C3 106.4(6) . . ?
C3 C2 H2A 126.8 . . ?
C4 C2 N1 104.7(9) . . ?
C4 C2 H2B 127.6 . . ?
N3 C3 C2 105.9(8) . . ?
N3 C3 H3 127.1 . . ?
C2 C3 H3 127.1 . . ?
N2 C4 H4 126.3 . . ?
C2 C4 N2 107.4(14) . . ?
C2 C4 H4 126.3 . . ?
C8 C7 H7 120.0 . . ?
C8 C7 C6 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C12 120.9(9) . . ?
C9 C8 C7 120.0 . . ?
C9 C8 C12 118.9(9) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C5 120.0 . . ?
C9 C10 C13 120.7(7) . . ?
C5 C10 C13 119.2(7) . . ?
C10 C5 N3 120.1(7) . . ?
C6 C5 N3 119.5(6) . . ?
C6 C5 C10 120.0 . . ?
C7 C6 C11 120.4(7) . . ?
C5 C6 C7 120.0 . . ?
C5 C6 C11 119.5(7) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 C20 118.1(12) . . ?
C14 C15 C20 121.8(12) . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C21 120.6(14) . . ?
C18 C17 C16 120.0 . . ?
C18 C17 C21 119.2(14) . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C14 120.0 . . ?
C18 C19 C22 119.9(13) . . ?
C14 C19 C22 120.1(13) . . ?
C15 C14 N2 118.0(11) . . ?
C19 C14 N2 121.6(11) . . ?
C19 C14 C15 120.0 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 C32 111.8(8) . . ?
C24 C23 N1 125.3(5) . . ?
C24 C23 C28 120.0 . . ?
C28 C23 N1 114.6(5) . . ?
C36 C23 N1 125.7(10) . . ?
C36 C23 C32 122.1(10) . . ?
C23 C24 C29 112.2(8) . . ?
C25 C24 C23 120.0 . . ?
C25 C24 C29 127.8(8) . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C30 117.4(7) . . ?
C27 C26 C25 120.0 . . ?
C27 C26 C30 122.5(7) . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C23 C28 C31 123.6(9) . . ?
C27 C28 C23 120.0 . . ?
C27 C28 C31 116.3(8) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C23 C32 C37 133.7(19) . . ?
C33 C32 C23 116.6(13) . . ?
C33 C32 C37 109.7(18) . . ?
C32 C33 H33 119.0 . . ?
C32 C33 C34 122.0(15) . . ?
C34 C33 H33 119.0 . . ?
C33 C34 C38 118.5(17) . . ?
C35 C34 C33 119.7(13) . . ?
C35 C34 C38 121.6(17) . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.3(15) . . ?
C36 C35 H35 119.4 . . ?
C23 C36 C35 117.6(15) . . ?
C23 C36 C39 117.2(18) . . ?
C35 C36 C39 124.7(18) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
S1 C40 S2 116.6(6) . . ?
N4 C40 S1 125.2(8) . . ?
N4 C40 S2 118.1(8) . . ?
N4 C41 H41A 109.8 . . ?
N4 C41 H41B 109.8 . . ?
N4 C41 C42 109.6(9) . . ?
H41A C41 H41B 108.2 . . ?
C42 C41 H41A 109.8 . . ?
C42 C41 H41B 109.8 . . ?
S2 C42 H42A 110.9 . . ?
S2 C42 H42B 110.9 . . ?
C41 C42 S2 104.4(7) . . ?
C41 C42 H42A 110.9 . . ?
C41 C42 H42B 110.9 . . ?
H42A C42 H42B 108.9 . . ?
S1 C43 S3 117.9(10) . . ?
N5 C43 S1 125.5(12) . . ?
N5 C43 S3 116.5(12) . . ?
N5 C44 H44A 109.3 . . ?
N5 C44 H44B 109.3 . . ?
N5 C44 C45 111.8(14) . . ?
H44A C44 H44B 107.9 . . ?
C45 C44 H44A 109.3 . . ?
C45 C44 H44B 109.3 . . ?
S3 C45 H45A 111.4 . . ?
S3 C45 H45B 111.4 . . ?
C44 C45 S3 102.0(11) . . ?
C44 C45 H45A 111.4 . . ?
C44 C45 H45B 111.4 . . ?
H45A C45 H45B 109.2 . . ?

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 C40 S2 -27.9(6) . . . . ?
Au1 S1 C40 N4 151.3(9) . . . . ?
Au1 S1 C43 S3 23.5(9) . . . . ?
Au1 S1 C43 N5 -155.1(13) . . . . ?
N1 C2 C3 N3 -6.9(13) . . . . ?
N1 C2 C4 N2 12.8(17) . . . . ?
N1 C23 C24 C25 178.8(4) . . . . ?
N1 C23 C24 C29 -1.4(9) . . . . ?
N1 C23 C28 C27 -178.9(4) . . . . ?
N1 C23 C28 C31 4.8(11) . . . . ?
N1 C23 C32 C33 177.1(14) . . . . ?
N1 C23 C32 C37 -6(3) . . . . ?
N1 C23 C36 C35 180.0(12) . . . . ?
N1 C23 C36 C39 7(2) . . . . ?
N3 C5 C6 C7 -172.8(7) . . . . ?
N3 C5 C6 C11 10.7(9) . . . . ?
N4 C41 C42 S2 31.1(10) . . . . ?
N5 C44 C45 S3 -24.5(15) . . . . ?
C1 N1 C2 C3 9.4(12) . . . . ?
C1 N1 C2 C4 -20.6(14) . . . . ?
C1 N1 C23 C24 97.8(8) . . . . ?
C1 N1 C23 C28 -83.4(8) . . . . ?
C1 N1 C23 C32 84.7(12) . . . . ?
C1 N1 C23 C36 -102.9(13) . . . . ?
C1 N2 C4 C2 -1.7(19) . . . . ?
C1 N2 C14 C15 85.0(15) . . . . ?
C1 N2 C14 C19 -87.9(17) . . . . ?
C1 N3 C3 C2 2.3(13) . . . . ?
C1 N3 C5 C10 -92.2(10) . . . . ?
C1 N3 C5 C6 80.5(12) . . . . ?
C2 N1 C1 Au1 179.4(7) . . . . ?
C2 N1 C1 N2 18.9(12) . . . . ?
C2 N1 C1 N3 -7.9(11) . . . . ?
C2 N1 C23 C24 -85.4(10) . . . . ?
C2 N1 C23 C28 93.4(9) . . . . ?
C2 N1 C23 C32 -98.5(12) . . . . ?
C2 N1 C23 C36 73.9(14) . . . . ?
C3 N3 C1 Au1 176.0(8) . . . . ?
C3 N3 C1 N1 3.3(12) . . . . ?
C3 N3 C5 C10 79.9(12) . . . . ?
C3 N3 C5 C6 -107.4(11) . . . . ?
C4 N2 C1 Au1 -170.7(11) . . . . ?
C4 N2 C1 N1 -10.4(15) . . . . ?
C4 N2 C14 C15 -82(2) . . . . ?
C4 N2 C14 C19 105.2(17) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C7 C6 C5 0.0 . . . . ?
C8 C7 C6 C11 176.5(8) . . . . ?
C8 C9 C10 C5 0.0 . . . . ?
C8 C9 C10 C13 -175.5(8) . . . . ?
C9 C10 C5 N3 172.7(7) . . . . ?
C9 C10 C5 C6 0.0 . . . . ?
C10 C5 C6 C7 0.0 . . . . ?
C10 C5 C6 C11 -176.6(8) . . . . ?
C5 N3 C1 Au1 -10.9(15) . . . . ?
C5 N3 C1 N1 176.4(9) . . . . ?
C5 N3 C3 C2 -170.8(11) . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C6 C7 C8 C12 174.7(10) . . . . ?
C12 C8 C9 C10 -174.8(9) . . . . ?
C13 C10 C5 N3 -11.7(9) . . . . ?
C13 C10 C5 C6 175.6(8) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C15 C16 C17 C21 175.7(17) . . . . ?
C16 C15 C14 N2 -172.9(14) . . . . ?
C16 C15 C14 C19 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C14 0.0 . . . . ?
C17 C18 C19 C22 -177.3(14) . . . . ?
C18 C19 C14 N2 172.7(14) . . . . ?
C18 C19 C14 C15 0.0 . . . . ?
C14 N2 C1 Au1 21(2) . . . . ?
C14 N2 C1 N1 -179.1(13) . . . . ?
C14 N2 C4 C2 166.6(16) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C20 C15 C16 C17 176.7(15) . . . . ?
C20 C15 C14 N2 10.5(17) . . . . ?
C20 C15 C14 C19 -176.6(16) . . . . ?
C21 C17 C18 C19 -175.8(17) . . . . ?
C22 C19 C14 N2 -10.0(16) . . . . ?
C22 C19 C14 C15 177.3(14) . . . . ?
C23 N1 C1 Au1 -3.4(12) . . . . ?
C23 N1 C1 N2 -163.9(9) . . . . ?
C23 N1 C1 N3 169.3(7) . . . . ?
C23 N1 C2 C3 -167.7(8) . . . . ?
C23 N1 C2 C4 162.2(10) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C23 C32 C33 C34 -1(3) . . . . ?
C24 C23 C28 C27 0.0 . . . . ?
C24 C23 C28 C31 -176.3(11) . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C24 C25 C26 C30 -177.9(9) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C23 0.0 . . . . ?
C26 C27 C28 C31 176.6(10) . . . . ?
C28 C23 C24 C25 0.0 . . . . ?
C28 C23 C24 C29 179.8(9) . . . . ?
C29 C24 C25 C26 -179.8(10) . . . . ?
C30 C26 C27 C28 177.8(9) . . . . ?
C32 C23 C36 C35 -8(2) . . . . ?
C32 C23 C36 C39 179.1(19) . . . . ?
C32 C33 C34 C35 3(3) . . . . ?
C32 C33 C34 C38 178.1(19) . . . . ?
C33 C34 C35 C36 -7(3) . . . . ?
C34 C35 C36 C23 10(3) . . . . ?
C34 C35 C36 C39 -179(2) . . . . ?
C36 C23 C32 C33 4(2) . . . . ?
C36 C23 C32 C37 -179(2) . . . . ?
C37 C32 C33 C34 -179(2) . . . . ?
C38 C34 C35 C36 177.9(19) . . . . ?
C40 S2 C42 C41 -23.5(8) . . . . ?
C40 N4 C41 C42 -24.6(12) . . . . ?
C41 N4 C40 S1 -173.8(7) . . . . ?
C41 N4 C40 S2 5.4(12) . . . . ?
C42 S2 C40 S1 -169.1(6) . . . . ?
C42 S2 C40 N4 11.6(9) . . . . ?
C43 S3 C45 C44 18.7(11) . . . . ?
C43 N5 C44 C45 18.7(19) . . . . ?
C44 N5 C43 S1 175.5(11) . . . . ?
C44 N5 C43 S3 -3.1(18) . . . . ?
C45 S3 C43 S1 170.2(10) . . . . ?
C45 S3 C43 N5 -11.0(13) . . . . ?

_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
- Detector area scaling
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.689(13)
2 0.311(13)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AuIMesSbtz
_database_code_depnum_ccdc_archive 'CCDC 2363393'
loop_
_audit_author_name
_audit_author_address
'Joao Honorato de Araujo Neto'
;Institute of Chemistry, University of Sao Paulo
Brazil
;
_audit_update_record             
;
2024-08-12 deposited with the CCDC.	2024-08-15 downloaded from the CCDC.
;
_audit_creation_date             2024-06-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_formula_moiety         'C28 H28 Au N3 S2, 0.6[CH4O], 0.6[CH4O]'
_chemical_formula_sum            'C29.2 H32.8 Au1 N3 O1.2 S2'
_chemical_formula_weight         706.104
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Au -1.91220 8.83481 16.88190 18.59130 25.55820 5.86000 0.46110 8.62160 1.48260
36.39560 12.06580 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.12485 0.12449 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   11.1702(12)
_cell_length_b                   15.1601(17)
_cell_length_c                   17.1723(19)
_cell_angle_alpha                86.211(3)
_cell_angle_beta                 76.397(2)
_cell_angle_gamma                81.795(3)
_cell_volume                     2795.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      29.101
_cell_measurement_theta_min      2.179
_exptl_absorpt_coefficient_mu    5.439
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6282
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0651 before and 0.0366 after correction.
The Ratio of minimum to maximum transmission is 0.8423.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1394.586
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.9999
_diffrn_reflns_Laue_measured_fraction_max 0.9991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            44038
_diffrn_reflns_point_group_measured_fraction_full 0.9999
_diffrn_reflns_point_group_measured_fraction_max 0.9991
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.22
_diffrn_ambient_temperature      120.00
_diffrn_measured_fraction_theta_full 0.9999
_diffrn_measured_fraction_theta_max 0.9991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -13
_reflns_limit_k_max              19
_reflns_limit_k_min              -19
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                10534
_reflns_number_total             12827
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Apex3 v2018.7-2 (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.6130
_refine_diff_density_min         -0.6117
_refine_diff_density_rms         0.1326
_refine_ls_d_res_high            0.7700
_refine_ls_d_res_low             16.6811
_refine_ls_goodness_of_fit_ref   1.0041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    88
_refine_ls_number_parameters     625
_refine_ls_number_reflns         12827
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0207
_refine_ls_restrained_S_all      1.0041
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0156P)²+0.9616P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0393
_refine_ls_wR_factor_ref         0.0417
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C32(H32), C15(H15), C13(H13), C10(H10), C37(H37), C22(H22), C34(H34), C9(H9),
 C31(H31), C38(H38), C33(H33), C6(H6), C50(H50), C43(H43), C41(H41), C3(H3),
 C4(H4), C5(H5), C24(H24), C52(H52)
1.b Idealised Me refined as rotating group:
 C46(H46a,H46b,H46c), C55(H55a,H55b,H55c), C27(H27a,H27b,H27c), C47(H47a,H47b,
 H47c), C45(H45a,H45b,H45c), C18(H18a,H18b,H18c), C26(H26a,H26b,H26c), C19(H19a,
 H19b,H19c), C17(H17a,H17b,H17c), C54(H54a,H54b,H54c), C56(H56a,H56b,H56c),
 C28(H28a,H28b,H28c)
;
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_refinement_flags_posn
Au01 Au 0.678963(9) 0.587695(7) 0.627238(6) 0.02155(3) Uani 1.000000 .
Au02 Au 0.816912(9) 1.041710(7) 0.873197(6) 0.02296(3) Uani 1.000000 .
S4 S 1.01974(6) 1.14800(5) 0.75984(4) 0.02246(14) Uani 1.000000 .
S3 S 0.83498(6) 1.17719(5) 0.91879(4) 0.02504(15) Uani 1.000000 .
S2 S 0.45710(6) 0.71601(5) 0.74039(4) 0.02511(15) Uani 1.000000 .
S1 S 0.65347(7) 0.73469(5) 0.58571(4) 0.02884(16) Uani 1.000000 .
N3 N 0.75551(18) 0.38634(15) 0.62777(13) 0.0222(5) Uani 1.000000 .
N6 N 0.8235(2) 0.91309(16) 0.74728(13) 0.0262(5) Uani 1.000000 .
N4 N 0.98170(18) 1.29499(15) 0.83808(12) 0.0200(5) Uani 1.000000 .
N5 N 0.7478(2) 0.85569(16) 0.86265(13) 0.0252(5) Uani 1.000000 .
N2 N 0.68593(18) 0.43518(15) 0.74623(13) 0.0211(5) Uani 1.000000 .
N1 N 0.5026(2) 0.86775(16) 0.66787(13) 0.0284(5) Uani 1.000000 .
C36 C 0.7972(2) 0.92855(19) 0.82656(16) 0.0257(6) Uani 1.000000 .
C12 C 0.6990(2) 0.53443(18) 0.84980(15) 0.0210(6) Uani 1.000000 .
C14 C 0.5095(2) 0.59960(18) 0.93984(15) 0.0230(6) Uani 1.000000 .
C30 C 1.0736(2) 1.30518(18) 0.76822(15) 0.0184(5) Uani 1.000000 .
C11 C 0.6259(2) 0.49383(17) 0.81126(14) 0.0185(5) Uani 1.000000 .
C32 C 1.2224(2) 1.3831(2) 0.67584(17) 0.0301(7) Uani 1.000000 .
H32 H 1.2610(2) 1.4354(2) 0.65999(17) 0.0361(8) Uiso 1.000000 R
C2 C 0.4066(2) 0.88651(19) 0.73574(16) 0.0257(6) Uani 1.000000 .
C15 C 0.4409(2) 0.55769(18) 0.89903(16) 0.0253(6) Uani 1.000000 .
H15 H 0.3529(2) 0.56543(18) 0.91628(16) 0.0303(7) Uiso 1.000000 R
C8 C 0.7071(2) 0.46158(18) 0.66782(15) 0.0211(6) Uani 1.000000 .
C13 C 0.6382(2) 0.58742(18) 0.91415(15) 0.0225(6) Uani 1.000000 .
H13 H 0.6860(2) 0.61610(18) 0.94132(15) 0.0270(7) Uiso 1.000000 R
C10 C 0.7661(2) 0.3138(2) 0.68057(16) 0.0269(6) Uani 1.000000 .
H10 H 0.7981(2) 0.2539(2) 0.66686(16) 0.0323(8) Uiso 1.000000 R
C40 C 0.8062(2) 1.04008(18) 0.65424(16) 0.0241(6) Uani 1.000000 .
C21 C 0.9086(2) 0.38209(18) 0.50033(16) 0.0223(6) Uani 1.000000 .
C37 C 0.7905(3) 0.83200(19) 0.73388(17) 0.0284(6) Uani 1.000000 .
H37 H 0.7995(3) 0.80666(19) 0.68335(17) 0.0340(8) Uiso 1.000000 R
C16 C 0.4965(2) 0.50503(18) 0.83409(16) 0.0214(6) Uani 1.000000 .
C22 C 0.9359(2) 0.37413(18) 0.41776(16) 0.0244(6) Uani 1.000000 .
H22 H 1.0193(2) 0.37452(18) 0.38847(16) 0.0293(7) Uiso 1.000000 R
C42 C 0.9933(3) 1.08501(19) 0.56441(15) 0.0247(6) Uani 1.000000 .
C34 C 1.2006(2) 1.2332(2) 0.64818(16) 0.0276(7) Uani 1.000000 .
H34 H 1.2243(2) 1.1828(2) 0.61519(16) 0.0331(8) Uiso 1.000000 R
C9 C 0.7221(2) 0.34479(19) 0.75507(16) 0.0258(6) Uani 1.000000 .
H9 H 0.7169(2) 0.31104(19) 0.80410(16) 0.0309(7) Uiso 1.000000 R
C31 C 1.1322(2) 1.38162(19) 0.74648(17) 0.0261(6) Uani 1.000000 .
H31 H 1.1105(2) 1.43178(19) 0.77972(17) 0.0313(8) Uiso 1.000000 R
C35 C 1.1084(2) 1.23236(18) 0.71799(15) 0.0198(6) Uani 1.000000 .
C20 C 0.7861(2) 0.38089(18) 0.54129(15) 0.0213(6) Uani 1.000000 .
C23 C 0.8454(2) 0.36562(18) 0.37662(16) 0.0252(6) Uani 1.000000 .
C51 C 0.6381(2) 0.80661(18) 1.11150(16) 0.0223(6) Uani 1.000000 .
C7 C 0.3679(2) 0.81184(19) 0.78280(15) 0.0228(6) Uani 1.000000 .
C44 C 1.0107(2) 0.95954(19) 0.65873(16) 0.0251(6) Uani 1.000000 .
C46 C 1.0534(3) 1.1457(2) 0.49860(16) 0.0358(8) Uani 1.000000 .
H46a H 1.0832(17) 1.1932(8) 0.52198(17) 0.0537(11) Uiso 1.000000 GR
H46b H 1.1236(12) 1.1114(3) 0.4629(7) 0.0537(11) Uiso 1.000000 GR
H46c H 0.9926(6) 1.1720(10) 0.4680(8) 0.0537(11) Uiso 1.000000 GR
C38 C 0.7433(3) 0.7959(2) 0.80620(17) 0.0303(7) Uani 1.000000 .
H38 H 0.7125(3) 0.7400(2) 0.81662(17) 0.0364(8) Uiso 1.000000 R
C29 C 0.9473(2) 1.21604(17) 0.84078(14) 0.0180(5) Uani 1.000000 .
C39 C 0.8820(2) 0.97315(18) 0.68520(15) 0.0223(6) Uani 1.000000 .
C55 C 0.5985(3) 0.7889(2) 1.20075(16) 0.0292(6) Uani 1.000000 .
H55a H 0.6062(16) 0.8411(5) 1.22907(16) 0.0437(10) Uiso 1.000000 GR
H55b H 0.5118(6) 0.7771(12) 1.2146(2) 0.0437(10) Uiso 1.000000 GR
H55c H 0.6516(11) 0.7369(7) 1.2165(2) 0.0437(10) Uiso 1.000000 GR
C33 C 1.2572(2) 1.3098(2) 0.62799(16) 0.0305(7) Uani 1.000000 .
H33 H 1.3209(2) 1.3119(2) 0.58049(16) 0.0366(9) Uiso 1.000000 R
C6 C 0.2732(2) 0.8216(2) 0.85196(16) 0.0281(6) Uani 1.000000 .
H6 H 0.2472(2) 0.7710(2) 0.88357(16) 0.0338(8) Uiso 1.000000 R
C50 C 0.5531(2) 0.84604(19) 1.06844(16) 0.0256(6) Uani 1.000000 .
H50 H 0.4689(2) 0.86118(19) 1.09579(16) 0.0307(7) Uiso 1.000000 R
C43 C 1.0640(3) 1.01713(19) 0.59801(16) 0.0269(6) Uani 1.000000 .
H43 H 1.1517(3) 1.00961(19) 0.57900(16) 0.0323(8) Uiso 1.000000 R
C27 C 0.8763(3) 0.3595(2) 0.28656(16) 0.0323(7) Uani 1.000000 .
H27a H 0.8622(17) 0.4191(3) 0.26201(17) 0.0485(10) Uiso 1.000000 GR
H27b H 0.9637(6) 0.3346(12) 0.2680(2) 0.0485(10) Uiso 1.000000 GR
H27c H 0.8232(12) 0.3207(10) 0.27119(18) 0.0485(10) Uiso 1.000000 GR
C49 C 0.5870(2) 0.86410(18) 0.98667(16) 0.0236(6) Uani 1.000000 .
C41 C 0.8646(3) 1.09467(18) 0.59258(16) 0.0260(6) Uani 1.000000 .
H41 H 0.8150(3) 1.13996(18) 0.56898(16) 0.0312(7) Uiso 1.000000 R
C47 C 1.0897(3) 0.8855(2) 0.6924(2) 0.0407(8) Uani 1.000000 .
H47a H 1.0714(14) 0.8889(8) 0.7509(2) 0.0611(12) Uiso 1.000000 GR
H47b H 1.0716(14) 0.8280(2) 0.6782(11) 0.0611(12) Uiso 1.000000 GR
H47c H 1.1776(3) 0.8910(8) 0.6702(10) 0.0611(12) Uiso 1.000000 GR
C48 C 0.7099(2) 0.84065(19) 0.94838(16) 0.0239(6) Uani 1.000000 .
C3 C 0.3500(3) 0.9712(2) 0.75827(18) 0.0334(7) Uani 1.000000 .
H3 H 0.3749(3) 1.0221(2) 0.72664(18) 0.0401(8) Uiso 1.000000 R
C45 C 0.6678(3) 1.0525(2) 0.68490(19) 0.0366(7) Uani 1.000000 .
H45a H 0.6341(3) 0.9995(6) 0.6740(11) 0.0549(11) Uiso 1.000000 GR
H45b H 0.6476(3) 1.0612(14) 0.7428(3) 0.0549(11) Uiso 1.000000 GR
H45c H 0.6313(3) 1.1049(8) 0.6579(9) 0.0549(11) Uiso 1.000000 GR
C4 C 0.2566(3) 0.9808(2) 0.82754(18) 0.0338(7) Uani 1.000000 .
H4 H 0.2183(3) 1.0387(2) 0.84394(18) 0.0405(8) Uiso 1.000000 R
C18 C 0.4449(3) 0.6566(2) 1.00986(17) 0.0357(7) Uani 1.000000 .
H18a H 0.4148(16) 0.7158(4) 0.99015(17) 0.0535(11) Uiso 1.000000 GR
H18b H 0.3744(11) 0.6287(7) 1.0419(7) 0.0535(11) Uiso 1.000000 GR
H18c H 0.5034(6) 0.6624(11) 1.0432(6) 0.0535(11) Uiso 1.000000 GR
C5 C 0.2184(3) 0.9062(2) 0.87337(17) 0.0325(7) Uani 1.000000 .
H5 H 0.1533(3) 0.9139(2) 0.92021(17) 0.0390(8) Uiso 1.000000 R
C53 C 0.7995(2) 0.8018(2) 0.98880(17) 0.0340(7) Uani 1.000000 .
C26 C 1.0071(2) 0.3922(2) 0.54437(17) 0.0342(7) Uani 1.000000 .
H26a H 1.0130(13) 0.3421(7) 0.5830(9) 0.0513(11) Uiso 1.000000 GR
H26b H 1.0872(4) 0.3929(14) 0.5060(2) 0.0513(11) Uiso 1.000000 GR
H26c H 0.9853(10) 0.4482(7) 0.5729(10) 0.0513(11) Uiso 1.000000 GR
C19 C 0.4192(3) 0.4634(2) 0.7893(2) 0.0387(8) Uani 1.000000 .
H19a H 0.3331(5) 0.4681(12) 0.8205(6) 0.0581(12) Uiso 1.000000 GR
H19b H 0.4220(16) 0.4945(9) 0.7372(5) 0.0581(12) Uiso 1.000000 GR
H19c H 0.4523(12) 0.4004(4) 0.7812(11) 0.0581(12) Uiso 1.000000 GR
C17 C 0.8378(2) 0.5209(2) 0.82316(18) 0.0330(7) Uani 1.000000 .
H17a H 0.8694(3) 0.4592(4) 0.8359(11) 0.0496(11) Uiso 1.000000 GR
H17b H 0.8622(2) 0.5327(13) 0.7652(3) 0.0496(11) Uiso 1.000000 GR
H17c H 0.8726(2) 0.5618(9) 0.8510(9) 0.0496(11) Uiso 1.000000 GR
C25 C 0.6925(2) 0.3725(2) 0.50268(17) 0.0361(8) Uani 1.000000 .
C24 C 0.7249(3) 0.3649(2) 0.42012(17) 0.0352(8) Uani 1.000000 .
H24 H 0.6620(3) 0.3591(2) 0.39267(17) 0.0423(9) Uiso 1.000000 R
C52 C 0.7603(3) 0.7849(2) 1.07060(17) 0.0331(7) Uani 1.000000 .
H52 H 0.8194(3) 0.7575(2) 1.09951(17) 0.0398(9) Uiso 1.000000 R
C54 C 0.4932(3) 0.9069(2) 0.94045(18) 0.0383(8) Uani 1.000000 .
H54a H 0.4837(14) 0.8649(5) 0.9020(9) 0.0575(12) Uiso 1.000000 GR
H54b H 0.4130(6) 0.9230(13) 0.9778(2) 0.0575(12) Uiso 1.000000 GR
H54c H 0.5219(10) 0.9607(8) 0.9115(10) 0.0575(12) Uiso 1.000000 GR
C1 C 0.5366(2) 0.78306(19) 0.66291(15) 0.0246(6) Uani 1.000000 .
C56 C 0.9334(3) 0.7789(3) 0.9456(2) 0.0684(14) Uani 1.000000 .
H56a H 0.9388(4) 0.7371(15) 0.9034(12) 0.103(2) Uiso 1.000000 GR
H56b H 0.9667(8) 0.8333(4) 0.9215(15) 0.103(2) Uiso 1.000000 GR
H56c H 0.9818(6) 0.7514(18) 0.9837(4) 0.103(2) Uiso 1.000000 GR
C28 C 0.5594(3) 0.3726(3) 0.5488(2) 0.0692(15) Uani 1.000000 .
H28a H 0.5553(5) 0.3260(13) 0.5914(11) 0.104(2) Uiso 1.000000 GR
H28b H 0.5282(9) 0.4308(7) 0.5726(15) 0.104(2) Uiso 1.000000 GR
H28c H 0.5082(6) 0.361(2) 0.5124(4) 0.104(2) Uiso 1.000000 GR


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
Au01 S1 2.2935(8) . ?
Au01 C8 1.999(3) . ?
Au02 S3 2.2972(7) . ?
Au02 C36 2.001(3) . ?
S4 C35 1.743(2) . ?
S4 C29 1.753(3) . ?
S3 C29 1.741(2) . ?
S2 C7 1.737(3) . ?
S2 C1 1.765(3) . ?
S1 C1 1.744(3) . ?
N3 C8 1.349(3) . ?
N3 C10 1.388(4) . ?
N3 C20 1.449(3) . ?
N6 C36 1.352(3) . ?
N6 C37 1.381(3) . ?
N6 C39 1.451(3) . ?
N4 C30 1.399(3) . ?
N4 C29 1.303(3) . ?
N5 C36 1.353(3) . ?
N5 C38 1.384(3) . ?
N5 C48 1.445(3) . ?
N2 C11 1.448(3) . ?
N2 C8 1.355(3) . ?
N2 C9 1.381(3) . ?
N1 C2 1.399(3) . ?
N1 C1 1.288(4) . ?
C12 C11 1.392(3) . ?
C12 C13 1.392(4) . ?
C12 C17 1.497(3) . ?
C14 C15 1.390(4) . ?
C14 C13 1.390(4) . ?
C14 C18 1.505(4) . ?
C30 C31 1.398(3) . ?
C30 C35 1.400(4) . ?
C11 C16 1.394(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.384(4) . ?
C32 C33 1.381(4) . ?
C2 C7 1.406(4) . ?
C2 C3 1.384(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(4) . ?
C13 H13 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.348(4) . ?
C40 C39 1.387(4) . ?
C40 C41 1.394(4) . ?
C40 C45 1.500(4) . ?
C21 C22 1.388(4) . ?
C21 C20 1.385(3) . ?
C21 C26 1.504(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.343(4) . ?
C16 C19 1.505(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(4) . ?
C42 C46 1.502(3) . ?
C42 C43 1.385(4) . ?
C42 C41 1.394(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(3) . ?
C34 C33 1.387(4) . ?
C9 H9 0.9500 . ?
C31 H31 0.9500 . ?
C20 C25 1.387(4) . ?
C23 C27 1.509(4) . ?
C23 C24 1.378(4) . ?
C51 C55 1.509(4) . ?
C51 C50 1.384(4) . ?
C51 C52 1.385(4) . ?
C7 C6 1.393(4) . ?
C44 C39 1.392(4) . ?
C44 C43 1.393(4) . ?
C44 C47 1.498(4) . ?
C46 H46a 0.9800 . ?
C46 H46b 0.9800 . ?
C46 H46c 0.9800 . ?
C38 H38 0.9500 . ?
C55 H55a 0.9800 . ?
C55 H55b 0.9800 . ?
C55 H55c 0.9800 . ?
C33 H33 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.373(4) . ?
C50 H50 0.9500 . ?
C50 C49 1.385(4) . ?
C43 H43 0.9500 . ?
C27 H27a 0.9800 . ?
C27 H27b 0.9800 . ?
C27 H27c 0.9800 . ?
C49 C48 1.382(4) . ?
C49 C54 1.510(4) . ?
C41 H41 0.9500 . ?
C47 H47a 0.9800 . ?
C47 H47b 0.9800 . ?
C47 H47c 0.9800 . ?
C48 C53 1.391(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(4) . ?
C45 H45a 0.9800 . ?
C45 H45b 0.9800 . ?
C45 H45c 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.394(4) . ?
C18 H18a 0.9800 . ?
C18 H18b 0.9800 . ?
C18 H18c 0.9800 . ?
C5 H5 0.9500 . ?
C53 C52 1.388(4) . ?
C53 C56 1.507(4) . ?
C26 H26a 0.9800 . ?
C26 H26b 0.9800 . ?
C26 H26c 0.9800 . ?
C19 H19a 0.9800 . ?
C19 H19b 0.9800 . ?
C19 H19c 0.9800 . ?
C17 H17a 0.9800 . ?
C17 H17b 0.9800 . ?
C17 H17c 0.9800 . ?
C25 C24 1.386(4) . ?
C25 C28 1.512(4) . ?
C24 H24 0.9500 . ?
C52 H52 0.9500 . ?
C54 H54a 0.9800 . ?
C54 H54b 0.9800 . ?
C54 H54c 0.9800 . ?
C56 H56a 0.9800 . ?
C56 H56b 0.9800 . ?
C56 H56c 0.9800 . ?
C28 H28a 0.9800 . ?
C28 H28b 0.9800 . ?
C28 H28c 0.9800 . ?

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
C8 Au01 S1 176.59(7) . . ?
C36 Au02 S3 175.76(8) . . ?
C29 S4 C35 89.15(12) . . ?
C29 S3 Au02 101.75(9) . . ?
C1 S2 C7 89.10(13) . . ?
C1 S1 Au01 103.10(9) . . ?
C10 N3 C8 110.9(2) . . ?
C20 N3 C8 124.6(2) . . ?
C20 N3 C10 124.4(2) . . ?
C37 N6 C36 111.0(2) . . ?
C39 N6 C36 124.0(2) . . ?
C39 N6 C37 124.9(2) . . ?
C29 N4 C30 109.3(2) . . ?
C38 N5 C36 110.6(2) . . ?
C48 N5 C36 124.7(2) . . ?
C48 N5 C38 124.7(2) . . ?
C8 N2 C11 123.8(2) . . ?
C9 N2 C11 125.0(2) . . ?
C9 N2 C8 111.1(2) . . ?
C1 N1 C2 110.6(2) . . ?
N6 C36 Au02 124.80(18) . . ?
N5 C36 Au02 130.3(2) . . ?
N5 C36 N6 104.7(2) . . ?
C13 C12 C11 117.4(2) . . ?
C17 C12 C11 121.1(2) . . ?
C17 C12 C13 121.6(2) . . ?
C13 C14 C15 118.3(2) . . ?
C18 C14 C15 120.3(2) . . ?
C18 C14 C13 121.4(2) . . ?
C31 C30 N4 124.7(2) . . ?
C35 C30 N4 116.4(2) . . ?
C35 C30 C31 118.9(2) . . ?
C12 C11 N2 119.0(2) . . ?
C16 C11 N2 118.2(2) . . ?
C16 C11 C12 122.8(2) . . ?
C31 C32 H32 119.46(17) . . ?
C33 C32 H32 119.46(15) . . ?
C33 C32 C31 121.1(3) . . ?
C7 C2 N1 115.4(3) . . ?
C3 C2 N1 124.8(3) . . ?
C3 C2 C7 119.7(3) . . ?
H15 C15 C14 118.89(15) . . ?
C16 C15 C14 122.2(2) . . ?
C16 C15 H15 118.89(14) . . ?
N3 C8 Au01 130.34(19) . . ?
N2 C8 Au01 124.87(19) . . ?
N2 C8 N3 104.7(2) . . ?
C14 C13 C12 121.9(2) . . ?
H13 C13 C12 119.03(14) . . ?
H13 C13 C14 119.03(16) . . ?
H10 C10 N3 126.68(15) . . ?
C9 C10 N3 106.6(3) . . ?
C9 C10 H10 126.68(18) . . ?
C41 C40 C39 116.9(2) . . ?
C45 C40 C39 121.6(2) . . ?
C45 C40 C41 121.5(3) . . ?
C20 C21 C22 117.5(2) . . ?
C26 C21 C22 121.8(2) . . ?
C26 C21 C20 120.7(2) . . ?
H37 C37 N6 126.69(15) . . ?
C38 C37 N6 106.6(2) . . ?
C38 C37 H37 126.69(17) . . ?
C15 C16 C11 117.4(2) . . ?
C19 C16 C11 121.8(2) . . ?
C19 C16 C15 120.8(2) . . ?
H22 C22 C21 118.92(14) . . ?
C23 C22 C21 122.2(2) . . ?
C23 C22 H22 118.92(15) . . ?
C43 C42 C46 121.0(3) . . ?
C41 C42 C46 120.9(3) . . ?
C41 C42 C43 118.2(2) . . ?
C35 C34 H34 121.06(17) . . ?
C33 C34 H34 121.06(17) . . ?
C33 C34 C35 117.9(3) . . ?
C10 C9 N2 106.6(2) . . ?
H9 C9 N2 126.69(14) . . ?
H9 C9 C10 126.69(18) . . ?
C32 C31 C30 119.0(3) . . ?
H31 C31 C30 120.49(16) . . ?
H31 C31 C32 120.49(17) . . ?
C30 C35 S4 108.61(17) . . ?
C34 C35 S4 129.4(2) . . ?
C34 C35 C30 122.0(2) . . ?
C21 C20 N3 118.7(2) . . ?
C25 C20 N3 118.9(2) . . ?
C25 C20 C21 122.4(2) . . ?
C27 C23 C22 121.4(2) . . ?
C24 C23 C22 118.1(3) . . ?
C24 C23 C27 120.5(2) . . ?
C50 C51 C55 120.7(2) . . ?
C52 C51 C55 121.1(2) . . ?
C52 C51 C50 118.2(2) . . ?
C2 C7 S2 109.0(2) . . ?
C6 C7 S2 130.0(2) . . ?
C6 C7 C2 121.0(3) . . ?
C43 C44 C39 117.1(3) . . ?
C47 C44 C39 122.1(2) . . ?
C47 C44 C43 120.8(3) . . ?
H46a C46 C42 109.5 . . ?
H46b C46 C42 109.5 . . ?
H46b C46 H46a 109.5 . . ?
H46c C46 C42 109.5 . . ?
H46c C46 H46a 109.5 . . ?
H46c C46 H46b 109.5 . . ?
C37 C38 N5 107.0(2) . . ?
H38 C38 N5 126.50(14) . . ?
H38 C38 C37 126.50(17) . . ?
S3 C29 S4 119.99(15) . . ?
N4 C29 S4 116.47(18) . . ?
N4 C29 S3 123.5(2) . . ?
C40 C39 N6 118.2(2) . . ?
C44 C39 N6 118.4(2) . . ?
C44 C39 C40 123.4(2) . . ?
H55a C55 C51 109.5 . . ?
H55b C55 C51 109.5 . . ?
H55b C55 H55a 109.5 . . ?
H55c C55 C51 109.5 . . ?
H55c C55 H55a 109.5 . . ?
H55c C55 H55b 109.5 . . ?
C34 C33 C32 121.0(2) . . ?
H33 C33 C32 119.48(15) . . ?
H33 C33 C34 119.48(17) . . ?
H6 C6 C7 120.81(17) . . ?
C5 C6 C7 118.4(3) . . ?
C5 C6 H6 120.81(17) . . ?
H50 C50 C51 118.99(16) . . ?
C49 C50 C51 122.0(3) . . ?
C49 C50 H50 118.99(16) . . ?
C44 C43 C42 122.2(3) . . ?
H43 C43 C42 118.91(15) . . ?
H43 C43 C44 118.91(17) . . ?
H27a C27 C23 109.5 . . ?
H27b C27 C23 109.5 . . ?
H27b C27 H27a 109.5 . . ?
H27c C27 C23 109.5 . . ?
H27c C27 H27a 109.5 . . ?
H27c C27 H27b 109.5 . . ?
C48 C49 C50 117.7(2) . . ?
C54 C49 C50 121.4(3) . . ?
C54 C49 C48 120.9(2) . . ?
C42 C41 C40 122.2(3) . . ?
H41 C41 C40 118.90(17) . . ?
H41 C41 C42 118.90(16) . . ?
H47a C47 C44 109.5 . . ?
H47b C47 C44 109.5 . . ?
H47b C47 H47a 109.5 . . ?
H47c C47 C44 109.5 . . ?
H47c C47 H47a 109.5 . . ?
H47c C47 H47b 109.5 . . ?
C49 C48 N5 119.2(2) . . ?
C53 C48 N5 118.1(2) . . ?
C53 C48 C49 122.7(2) . . ?
H3 C3 C2 120.41(17) . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 H3 120.41(19) . . ?
H45a C45 C40 109.5 . . ?
H45b C45 C40 109.5 . . ?
H45b C45 H45a 109.5 . . ?
H45c C45 C40 109.5 . . ?
H45c C45 H45a 109.5 . . ?
H45c C45 H45b 109.5 . . ?
H4 C4 C3 119.73(19) . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 119.73(18) . . ?
H18a C18 C14 109.5 . . ?
H18b C18 C14 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 C14 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
C4 C5 C6 121.2(3) . . ?
H5 C5 C6 119.42(17) . . ?
H5 C5 C4 119.42(18) . . ?
C52 C53 C48 117.1(3) . . ?
C56 C53 C48 121.4(3) . . ?
C56 C53 C52 121.4(3) . . ?
H26a C26 C21 109.5 . . ?
H26b C26 C21 109.5 . . ?
H26b C26 H26a 109.5 . . ?
H26c C26 C21 109.5 . . ?
H26c C26 H26a 109.5 . . ?
H26c C26 H26b 109.5 . . ?
H19a C19 C16 109.5 . . ?
H19b C19 C16 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 C16 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
H17a C17 C12 109.5 . . ?
H17b C17 C12 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C12 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
C24 C25 C20 117.8(2) . . ?
C28 C25 C20 121.2(3) . . ?
C28 C25 C24 121.0(3) . . ?
C25 C24 C23 122.1(3) . . ?
H24 C24 C23 118.95(16) . . ?
H24 C24 C25 118.95(15) . . ?
C53 C52 C51 122.2(3) . . ?
H52 C52 C51 118.88(16) . . ?
H52 C52 C53 118.88(17) . . ?
H54a C54 C49 109.5 . . ?
H54b C54 C49 109.5 . . ?
H54b C54 H54a 109.5 . . ?
H54c C54 C49 109.5 . . ?
H54c C54 H54a 109.5 . . ?
H54c C54 H54b 109.5 . . ?
S1 C1 S2 120.54(17) . . ?
N1 C1 S2 115.9(2) . . ?
N1 C1 S1 123.6(2) . . ?
H56a C56 C53 109.5 . . ?
H56b C56 C53 109.5 . . ?
H56b C56 H56a 109.5 . . ?
H56c C56 C53 109.5 . . ?
H56c C56 H56a 109.5 . . ?
H56c C56 H56b 109.5 . . ?
H28a C28 C25 109.5 . . ?
H28b C28 C25 109.5 . . ?
H28b C28 H28a 109.5 . . ?
H28c C28 C25 109.5 . . ?
H28c C28 H28a 109.5 . . ?
H28c C28 H28b 109.5 . . ?

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
Au01 C8 N3 C10 175.7(2) . . . . ?
Au01 C8 N3 C20 -7.5(3) . . . . ?
Au01 C8 N2 C11 7.7(2) . . . . ?
Au01 C8 N2 C9 -175.96(19) . . . . ?
Au02 C36 N6 C37 -175.0(2) . . . . ?
Au02 C36 N6 C39 6.6(3) . . . . ?
Au02 C36 N5 C38 174.7(3) . . . . ?
Au02 C36 N5 C48 -7.7(3) . . . . ?
S4 C35 C30 N4 0.97(19) . . . . ?
S4 C35 C30 C31 -179.65(17) . . . . ?
S4 C35 C34 C33 179.8(2) . . . . ?
S4 C29 N4 C30 -0.8(2) . . . . ?
S3 C29 N4 C30 179.6(2) . . . . ?
S2 C7 C2 N1 0.8(2) . . . . ?
S2 C7 C2 C3 -179.08(18) . . . . ?
S2 C7 C6 C5 178.8(2) . . . . ?
S2 C1 N1 C2 -0.5(2) . . . . ?
S1 C1 N1 C2 179.6(2) . . . . ?
N3 C8 N2 C11 -175.61(16) . . . . ?
N3 C8 N2 C9 0.7(2) . . . . ?
N3 C10 C9 N2 -0.1(2) . . . . ?
N3 C20 C21 C22 178.1(2) . . . . ?
N3 C20 C21 C26 -2.2(3) . . . . ?
N3 C20 C25 C24 -178.3(3) . . . . ?
N3 C20 C25 C28 2.5(4) . . . . ?
N6 C36 N5 C38 -0.2(3) . . . . ?
N6 C36 N5 C48 177.35(19) . . . . ?
N6 C37 C38 N5 0.2(3) . . . . ?
N6 C39 C40 C41 -177.7(2) . . . . ?
N6 C39 C40 C45 1.6(3) . . . . ?
N6 C39 C44 C43 178.8(2) . . . . ?
N6 C39 C44 C47 -0.1(3) . . . . ?
N4 C30 C31 C32 179.6(3) . . . . ?
N4 C30 C35 C34 -178.3(2) . . . . ?
N5 C48 C49 C50 177.9(2) . . . . ?
N5 C48 C49 C54 -1.4(3) . . . . ?
N5 C48 C53 C52 -177.7(3) . . . . ?
N5 C48 C53 C56 2.2(3) . . . . ?
N2 C11 C12 C13 -177.4(2) . . . . ?
N2 C11 C12 C17 2.2(3) . . . . ?
N2 C11 C16 C15 176.8(2) . . . . ?
N2 C11 C16 C19 -4.5(3) . . . . ?
N1 C2 C7 C6 179.9(2) . . . . ?
N1 C2 C3 C4 -179.3(3) . . . . ?
C12 C11 C16 C15 -1.3(3) . . . . ?
C12 C11 C16 C19 177.5(3) . . . . ?
C12 C13 C14 C15 -0.5(3) . . . . ?
C12 C13 C14 C18 179.6(3) . . . . ?
C14 C15 C16 C11 1.1(3) . . . . ?
C14 C15 C16 C19 -177.7(3) . . . . ?
C30 C31 C32 C33 -1.7(3) . . . . ?
C30 C35 C34 C33 -1.2(3) . . . . ?
C32 C33 C34 C35 -0.2(3) . . . . ?
C2 C7 C6 C5 -0.2(3) . . . . ?
C2 C3 C4 C5 -1.1(3) . . . . ?
C40 C39 C44 C43 0.1(3) . . . . ?
C40 C39 C44 C47 -178.8(3) . . . . ?
C40 C41 C42 C46 -179.2(3) . . . . ?
C40 C41 C42 C43 1.7(3) . . . . ?
C21 C22 C23 C27 178.4(3) . . . . ?
C21 C22 C23 C24 -0.2(3) . . . . ?
C21 C20 C25 C24 0.1(3) . . . . ?
C21 C20 C25 C28 -179.2(3) . . . . ?
C22 C23 C24 C25 0.1(3) . . . . ?
C42 C43 C44 C39 -0.4(3) . . . . ?
C42 C43 C44 C47 178.6(3) . . . . ?
C20 C25 C24 C23 -0.0(4) . . . . ?
C23 C24 C25 C28 179.3(4) . . . . ?
C51 C50 C49 C48 0.5(3) . . . . ?
C51 C50 C49 C54 179.8(3) . . . . ?
C51 C52 C53 C48 -1.0(3) . . . . ?
C51 C52 C53 C56 179.1(3) . . . . ?
C7 C6 C5 C4 -0.4(3) . . . . ?
C6 C5 C4 C3 1.0(3) . . . . ?
C50 C49 C48 C53 -1.3(3) . . . . ?
C49 C48 C53 C52 1.5(3) . . . . ?
C49 C48 C53 C56 -178.6(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 24.3 0.0 ?
2 0.000 0.500 0.000 149.3 43.8 '2.4 CH4O'
3 0.500 1.000 0.500 153.6 41.2 '2.4 CH4O'


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AuIMesSpym
_database_code_depnum_ccdc_archive 'CCDC 2363395'
loop_
_audit_author_name
_audit_author_address
'Joao Honorato de Araujo Neto'
;Institute of Chemistry, University of Sao Paulo
Brazil
;
_audit_update_record             
;
2024-06-17 deposited with the CCDC.	2024-08-15 downloaded from the CCDC.
;
_audit_creation_date             2024-06-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_formula_moiety         'C25 H27 Au N4 S, 0.5(C H4 O)'
_chemical_formula_sum            'C25.5 H29 Au N4 O0.5 S'
_chemical_formula_weight         628.574
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Au -1.91220 8.83481 16.88190 18.59130 25.55820 5.86000 0.46110 8.62160 1.48260
36.39560 12.06580 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.12485 0.12449 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   8.3675(1)
_cell_length_b                   16.1557(2)
_cell_length_c                   19.6651(3)
_cell_angle_alpha                99.070(1)
_cell_angle_beta                 101.772(1)
_cell_angle_gamma                101.630(1)
_cell_volume                     2493.67(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36403
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      34.1690
_cell_measurement_theta_min      2.5500
_exptl_absorpt_coefficient_mu    6.005
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.634
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
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    1.674
_exptl_crystal_description       block
_exptl_crystal_F_000             1231.630
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 20 4 0.0327
-10 14 4 0.0295
11 -11 -3 0.0263
7 -21 -4 0.0293
-4 -18 -2 0.0584
10 5 0 0.0572
-1 21 4 0.0585
6 18 -7 0.0571
-1 1 -26 0.0607
3 7 21 0.0685
-5 -18 10 0.0459
-4 -13 24 0.0366
9 10 -10 0.0509
6 -12 -20 0.0418
-5 13 19 0.0510
-4 9 -23 0.0609
-5 5 -23 0.0593

_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.058
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.9993
_diffrn_reflns_Laue_measured_fraction_max 0.9994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            79215
_diffrn_reflns_point_group_measured_fraction_full 0.9993
_diffrn_reflns_point_group_measured_fraction_max 0.9994
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.53
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.9994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  18.00   0.50    7.03    --  -12.13 -96.00  31.00   94
  2  ω    -42.00   7.00   0.50    7.03    --  -12.13  96.00 140.00   98
  3  ω    -29.00  43.00   0.50    7.03    --   12.92 -96.00  31.00  144
  4  ω    -16.00  10.00   0.50    7.03    --  -12.13 -77.00 150.00   52
  5  ω    -38.00   2.00   0.50    7.03    --  -12.13 -57.00 120.00   80
  6  ω    -86.00 -23.00   0.50    7.03    --  -12.13 -19.00-180.00  126
  7  ω    -34.00  16.00   0.50    7.03    --  -12.13  77.00   0.00  100
  8  ω    -38.00   2.00   0.50    7.03    --  -12.13 -57.00-150.00   80
  9  ω    -34.00  16.00   0.50    7.03    --  -12.13  77.00-120.00  100
 10  ω    -16.00  10.00   0.50    7.03    --  -12.13 -77.00-180.00   52
 11  ω    -16.00  10.00   0.50    7.03    --  -12.13 -77.00 -60.00   52
 12  ω    -16.00  10.00   0.50    7.03    --  -12.13 -77.00-120.00   52
 13  ω     53.00  84.00   0.50    7.03    --   12.92-178.00  30.00   62
 14  ω     53.00  84.00   0.50    7.03    --   12.92-178.00 -60.00   62
 15  ω    -61.00 -23.00   0.50    7.03    --   12.92 -19.00 120.00   76
 16  ω     -1.00  38.00   0.50    7.03    --   12.92  57.00-180.00   78
 17  ω    -61.00 -23.00   0.50    7.03    --   12.92 -19.00 -60.00   76
 18  ω    -61.00 -23.00   0.50    7.03    --   12.92 -19.00 -30.00   76
 19  ω     -1.00  38.00   0.50    7.03    --   12.92  57.00 150.00   78
 20  ω    -34.00   2.00   0.50    7.03    --  -12.13  77.00  90.00   72
 21  ω      3.00  85.00   0.50    7.03    --   12.92  38.00  60.00  164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -10
_reflns_limit_k_max              19
_reflns_limit_k_min              -19
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                8304
_reflns_number_total             9461
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.7276
_refine_diff_density_min         -0.5514
_refine_diff_density_rms         0.1260
_refine_ls_d_res_high            0.8200
_refine_ls_d_res_low             8.0607
_refine_ls_goodness_of_fit_ref   1.0230
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    90
_refine_ls_number_parameters     641
_refine_ls_number_reflns         9461
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0200
_refine_ls_restrained_S_all      1.0230
_refine_ls_shift/su_max          -0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0143P)²+1.9449P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0408
_refine_ls_wR_factor_ref         0.0422
_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, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C12(H12), C19(H19),
 C21(H21), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C35(H35), C37(H37),
  C44(H44), C46(H46)
2.b Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c), C15(H15a,H15b,H15c), C16(H16a,H16b,H16c), C23(H23a,H23b,
 H23c), C24(H24a,H24b,H24c), C25(H25a,H25b,H25c), C39(H39a,H39b,H39c), C40(H40a,
 H40b,H40c), C41(H41a,H41b,H41c), C48(H48a,H48b,H48c), C49(H49a,H49b,H49c),
 C50(H50a,H50b,H50c), C1s(H1sa,H1sb,H1sc)
2.c Idealised tetrahedral OH refined as rotating group:
 O1s(H1s)
;
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_refinement_flags_posn
Au1 Au 1.43289(3) 1.232590(16) 1.018330(15) 0.02087(14) Uani 1.000000 .
S1 S 1.44650(10) 1.22979(5) 1.13515(4) 0.02650(17) Uani 1.000000 .
N1 N 1.6469(3) 1.31079(16) 1.25696(14) 0.0264(6) Uani 1.000000 .
N2 N 1.7260(3) 1.35722(16) 1.15586(14) 0.0262(6) Uani 1.000000 .
N3 N 1.4272(3) 1.27753(14) 0.87218(12) 0.0178(5) Uani 1.000000 .
N4 N 1.2941(3) 1.14765(14) 0.86573(13) 0.0187(5) Uani 1.000000 .
C1 C 1.6257(4) 1.30749(18) 1.18714(16) 0.0228(7) Uani 1.000000 .
C2 C 1.8583(4) 1.4144(2) 1.20124(18) 0.0290(7) Uani 1.000000 .
H2 H 1.9333(4) 1.4510(2) 1.18207(18) 0.0348(9) Uiso 1.000000 R
C3 C 1.8918(4) 1.42328(19) 1.27343(18) 0.0287(7) Uani 1.000000 .
H3 H 1.9863(4) 1.46482(19) 1.30400(18) 0.0345(9) Uiso 1.000000 R
C4 C 1.7813(4) 1.36887(19) 1.29953(17) 0.0286(7) Uani 1.000000 .
H4 H 1.8013(4) 1.37273(19) 1.34938(17) 0.0344(9) Uiso 1.000000 R
C5 C 1.3876(3) 1.22072(17) 0.91335(15) 0.0178(6) Uani 1.000000 .
C6 C 1.3589(4) 1.24122(18) 0.80071(16) 0.0232(7) Uani 1.000000 .
H6 H 1.3692(4) 1.26859(18) 0.76192(16) 0.0279(8) Uiso 1.000000 R
C7 C 1.2755(4) 1.15978(18) 0.79708(16) 0.0232(7) Uani 1.000000 .
H7 H 1.2151(4) 1.11842(18) 0.75513(16) 0.0279(8) Uiso 1.000000 R
C8 C 1.2284(3) 1.06711(16) 0.88488(15) 0.0189(6) Uani 1.000000 .
C9 C 1.0621(3) 1.04813(18) 0.88978(16) 0.0220(6) Uani 1.000000 .
C10 C 1.0001(4) 0.96927(19) 0.90594(17) 0.0265(7) Uani 1.000000 .
H10 H 0.8872(4) 0.95505(19) 0.91013(17) 0.0319(8) Uiso 1.000000 R
C11 C 1.0984(4) 0.91056(18) 0.91616(17) 0.0265(7) Uani 1.000000 .
C12 C 1.2643(4) 0.93252(18) 0.91162(17) 0.0282(7) Uani 1.000000 .
H12 H 1.3330(4) 0.89306(18) 0.91949(17) 0.0339(9) Uiso 1.000000 R
C13 C 1.3329(3) 1.01131(17) 0.89574(16) 0.0217(6) Uani 1.000000 .
C14 C 0.9540(4) 1.1111(2) 0.8775(2) 0.0338(8) Uani 1.000000 .
H14a H 0.931(2) 1.1147(11) 0.8273(3) 0.0506(12) Uiso 1.000000 GR
H14b H 0.8477(12) 1.0912(8) 0.8904(11) 0.0506(12) Uiso 1.000000 GR
H14c H 1.0131(13) 1.1682(4) 0.9069(9) 0.0506(12) Uiso 1.000000 GR
C15 C 1.0252(5) 0.8226(2) 0.9290(2) 0.0418(9) Uani 1.000000 .
H15a H 0.957(3) 0.8287(3) 0.9636(10) 0.0626(14) Uiso 1.000000 GR
H15b H 0.954(3) 0.7857(5) 0.8842(3) 0.0626(14) Uiso 1.000000 GR
H15c H 1.1166(5) 0.7965(7) 0.9473(13) 0.0626(14) Uiso 1.000000 GR
C16 C 1.5126(4) 1.0336(2) 0.8903(2) 0.0324(8) Uani 1.000000 .
H16a H 1.5172(5) 1.0529(14) 0.8457(6) 0.0486(12) Uiso 1.000000 GR
H16b H 1.5792(7) 1.0799(10) 0.9304(6) 0.0486(12) Uiso 1.000000 GR
H16c H 1.5586(10) 0.9824(4) 0.8910(12) 0.0486(12) Uiso 1.000000 GR
C17 C 1.5389(3) 1.36314(16) 0.89659(15) 0.0175(6) Uani 1.000000 .
C18 C 1.7102(3) 1.36977(17) 0.90521(15) 0.0199(6) Uani 1.000000 .
C19 C 1.8147(4) 1.45276(17) 0.91899(15) 0.0208(6) Uani 1.000000 .
H19 H 1.9324(4) 1.45937(17) 0.92479(15) 0.0250(8) Uiso 1.000000 R
C20 C 1.7511(4) 1.52564(17) 0.92441(15) 0.0210(6) Uani 1.000000 .
C21 C 1.5802(4) 1.51629(17) 0.91879(15) 0.0200(6) Uani 1.000000 .
H21 H 1.5371(4) 1.56634(17) 0.92479(15) 0.0240(7) Uiso 1.000000 R
C22 C 1.4698(3) 1.43447(17) 0.90443(15) 0.0194(6) Uani 1.000000 .
C23 C 1.7804(4) 1.29128(18) 0.90047(18) 0.0275(7) Uani 1.000000 .
H23a H 1.8983(9) 1.3076(3) 0.8984(11) 0.0412(11) Uiso 1.000000 GR
H23b H 1.773(2) 1.2663(8) 0.9424(5) 0.0412(11) Uiso 1.000000 GR
H23c H 1.7156(17) 1.2486(6) 0.8576(6) 0.0412(11) Uiso 1.000000 GR
C24 C 1.8655(4) 1.61431(18) 0.93457(18) 0.0284(7) Uani 1.000000 .
H24a H 1.9830(4) 1.6111(3) 0.9484(11) 0.0426(11) Uiso 1.000000 GR
H24b H 1.8461(19) 1.6349(6) 0.8900(4) 0.0426(11) Uiso 1.000000 GR
H24c H 1.8414(19) 1.6544(4) 0.9718(8) 0.0426(11) Uiso 1.000000 GR
C25 C 1.2836(3) 1.42537(19) 0.89591(17) 0.0239(7) Uani 1.000000 .
H25a H 1.2636(4) 1.4808(4) 0.9159(9) 0.0358(10) Uiso 1.000000 GR
H25b H 1.2262(5) 1.4081(12) 0.84537(17) 0.0358(10) Uiso 1.000000 GR
H25c H 1.2401(6) 1.3813(9) 0.9210(9) 0.0358(10) Uiso 1.000000 GR
Au2 Au 0.84572(3) 0.776900(17) 0.520640(16) 0.02376(14) Uani 1.000000 .
S2 S 0.91899(9) 0.71832(5) 0.42095(4) 0.02471(17) Uani 1.000000 .
N5 N 0.7296(3) 0.60204(15) 0.31013(13) 0.0230(5) Uani 1.000000 .
N6 N 0.5821(3) 0.67747(16) 0.38092(14) 0.0273(6) Uani 1.000000 .
N7 N 0.6538(3) 0.79015(15) 0.63390(13) 0.0230(5) Uani 1.000000 .
N8 N 0.8717(3) 0.89519(15) 0.65978(14) 0.0243(6) Uani 1.000000 .
C26 C 0.7238(4) 0.66088(18) 0.36584(16) 0.0212(6) Uani 1.000000 .
C27 C 0.5816(4) 0.55709(19) 0.26711(16) 0.0264(7) Uani 1.000000 .
H27 H 0.5812(4) 0.51403(19) 0.22808(16) 0.0316(8) Uiso 1.000000 R
C28 C 0.4302(4) 0.57068(19) 0.27708(17) 0.0290(7) Uani 1.000000 .
H28 H 0.3263(4) 0.53982(19) 0.24516(17) 0.0348(9) Uiso 1.000000 R
C29 C 0.4377(4) 0.6316(2) 0.33604(18) 0.0304(7) Uani 1.000000 .
H29 H 0.3352(4) 0.6415(2) 0.34517(18) 0.0365(9) Uiso 1.000000 R
C30 C 0.7855(4) 0.82411(17) 0.60895(17) 0.0224(7) Uani 1.000000 .
C31 C 0.7948(4) 0.90384(19) 0.71547(17) 0.0278(7) Uani 1.000000 .
H31 H 0.8317(4) 0.94802(19) 0.75724(17) 0.0333(8) Uiso 1.000000 R
C32 C 0.6577(4) 0.83771(19) 0.69920(17) 0.0268(7) Uani 1.000000 .
H32 H 0.5789(4) 0.82606(19) 0.72718(17) 0.0322(8) Uiso 1.000000 R
C33 C 0.5319(4) 0.71022(17) 0.59686(16) 0.0214(6) Uani 1.000000 .
C34 C 0.5578(4) 0.63438(19) 0.61719(16) 0.0242(7) Uani 1.000000 .
C35 C 0.4446(4) 0.55730(19) 0.57972(18) 0.0269(7) Uani 1.000000 .
H35 H 0.4591(4) 0.50446(19) 0.59240(18) 0.0322(8) Uiso 1.000000 R
C36 C 0.3104(4) 0.55609(18) 0.52398(17) 0.0249(7) Uani 1.000000 .
C37 C 0.2890(4) 0.63337(18) 0.50654(16) 0.0248(7) Uani 1.000000 .
H37 H 0.1968(4) 0.63277(18) 0.46900(16) 0.0297(8) Uiso 1.000000 R
C38 C 0.3991(4) 0.71249(18) 0.54249(17) 0.0243(7) Uani 1.000000 .
C39 C 0.7025(4) 0.6360(2) 0.67745(19) 0.0334(8) Uani 1.000000 .
H39a H 0.8069(6) 0.6696(12) 0.6703(6) 0.0502(12) Uiso 1.000000 GR
H39b H 0.6828(13) 0.6627(13) 0.7223(2) 0.0502(12) Uiso 1.000000 GR
H39c H 0.7120(18) 0.5768(2) 0.6790(7) 0.0502(12) Uiso 1.000000 GR
C40 C 0.1903(4) 0.47087(19) 0.48522(19) 0.0337(8) Uani 1.000000 .
H40a H 0.117(2) 0.4508(8) 0.5152(5) 0.0506(12) Uiso 1.000000 GR
H40b H 0.122(2) 0.4785(4) 0.4409(6) 0.0506(12) Uiso 1.000000 GR
H40c H 0.2544(4) 0.4281(4) 0.4745(11) 0.0506(12) Uiso 1.000000 GR
C41 C 0.3761(4) 0.7956(2) 0.5212(2) 0.0365(8) Uani 1.000000 .
H41a H 0.355(3) 0.8335(6) 0.5609(5) 0.0548(13) Uiso 1.000000 GR
H41b H 0.4779(12) 0.8243(8) 0.5089(12) 0.0548(13) Uiso 1.000000 GR
H41c H 0.2799(19) 0.7832(2) 0.4801(8) 0.0548(13) Uiso 1.000000 GR
C42 C 1.0292(4) 0.94925(17) 0.65579(16) 0.0223(6) Uani 1.000000 .
C43 C 1.0235(4) 1.01547(18) 0.61804(16) 0.0256(7) Uani 1.000000 .
C44 C 1.1775(4) 1.06480(19) 0.61358(18) 0.0302(7) Uani 1.000000 .
H44 H 1.1782(4) 1.11072(19) 0.58875(18) 0.0362(9) Uiso 1.000000 R
C45 C 1.3283(4) 1.04851(19) 0.64425(19) 0.0327(8) Uani 1.000000 .
C46 C 1.3275(4) 0.98131(19) 0.67983(19) 0.0315(8) Uani 1.000000 .
H46 H 1.4315(4) 0.96973(19) 0.70040(19) 0.0378(9) Uiso 1.000000 R
C47 C 1.1784(4) 0.92994(18) 0.68645(17) 0.0262(7) Uani 1.000000 .
C48 C 0.8607(4) 1.0333(2) 0.5834(2) 0.0391(9) Uani 1.000000 .
H48a H 0.8832(5) 1.0891(8) 0.5690(12) 0.0586(13) Uiso 1.000000 GR
H48b H 0.8033(15) 0.9875(9) 0.5414(7) 0.0586(13) Uiso 1.000000 GR
H48c H 0.7890(13) 1.0350(15) 0.6170(4) 0.0586(13) Uiso 1.000000 GR
C49 C 1.4919(5) 1.1035(2) 0.6381(3) 0.0539(12) Uani 1.000000 .
H49a H 1.524(2) 1.0765(10) 0.5963(9) 0.0809(17) Uiso 1.000000 GR
H49b H 1.4774(11) 1.1611(7) 0.6331(16) 0.0809(17) Uiso 1.000000 GR
H49c H 1.5803(10) 1.1085(16) 0.6808(7) 0.0809(17) Uiso 1.000000 GR
C50 C 1.1775(4) 0.8551(2) 0.7232(2) 0.0384(9) Uani 1.000000 .
H50a H 1.109(2) 0.8589(8) 0.7578(9) 0.0577(13) Uiso 1.000000 GR
H50b H 1.130(3) 0.8009(2) 0.6880(2) 0.0577(13) Uiso 1.000000 GR
H50c H 1.2929(5) 0.8568(9) 0.7476(11) 0.0577(13) Uiso 1.000000 GR
O1s O 1.0440(3) 0.62227(14) 0.26759(13) 0.0360(6) Uani 1.000000 .
H1s H 0.959(3) 0.6133(5) 0.284(2) 0.0540(8) Uiso 1.000000 GR
C1s C 1.0925(5) 0.7101(2) 0.2662(2) 0.0417(9) Uani 1.000000 .
H1sa H 1.0051(15) 0.7253(4) 0.2325(10) 0.0625(14) Uiso 1.000000 GR
H1sb H 1.108(3) 0.7449(2) 0.3137(4) 0.0625(14) Uiso 1.000000 GR
H1sc H 1.1985(17) 0.7217(4) 0.2515(13) 0.0625(14) Uiso 1.000000 GR

loop_
_atom_site_anharm_GC_C_label
_atom_site_anharm_GC_C_111
_atom_site_anharm_GC_C_112
_atom_site_anharm_GC_C_113
_atom_site_anharm_GC_C_122
_atom_site_anharm_GC_C_123
_atom_site_anharm_GC_C_133
_atom_site_anharm_GC_C_222
_atom_site_anharm_GC_C_223
_atom_site_anharm_GC_C_233
_atom_site_anharm_GC_C_333
Au1 0.00000008(11) -0.00000003(3) -0.00000003(3) -0.000000001(15)
-0.000000008(9) -0.000000007(11) -0.000000004(14) -0.000000011(6)
0.000000003(5) -0.000000041(10)
Au2 0.00000003(12) -0.00000004(3) -0.00000009(3) -0.000000036(16)
-0.000000015(9) -0.000000007(12) -0.000000027(15) -0.000000006(7)
-0.000000002(6) -0.000000008(10)

loop_
_atom_site_anharm_GC_D_label
_atom_site_anharm_GC_D_1111
_atom_site_anharm_GC_D_1112
_atom_site_anharm_GC_D_1113
_atom_site_anharm_GC_D_1122
_atom_site_anharm_GC_D_1123
_atom_site_anharm_GC_D_1133
_atom_site_anharm_GC_D_1222
_atom_site_anharm_GC_D_1223
_atom_site_anharm_GC_D_1233
_atom_site_anharm_GC_D_1333
_atom_site_anharm_GC_D_2222
_atom_site_anharm_GC_D_2223
_atom_site_anharm_GC_D_2233
_atom_site_anharm_GC_D_2333
_atom_site_anharm_GC_D_3333
Au1 0.000000134(17) 0.000000025(4) 0.000000024(3) 0.0000000121(15)
0.0000000022(9) 0.0000000173(12) 0.0000000018(10) 0.0000000011(5)
0.0000000023(4) 0.0000000042(7) 0.0000000044(10) 0.0000000006(4)
0.0000000035(3) -0.0000000005(3) 0.0000000108(6)
Au2 0.000000140(18) 0.000000028(4) 0.000000026(4) 0.0000000156(16)
0.0000000025(10) 0.0000000191(12) 0.0000000036(10) 0.0000000016(5)
0.0000000027(4) 0.0000000043(7) 0.0000000066(11) 0.0000000002(5)
0.0000000036(3) -0.0000000002(3) 0.0000000113(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 S1 2.2849(8) . ?
Au1 C5 1.992(3) . ?
S1 C1 1.755(3) . ?
N1 C1 1.339(4) . ?
N1 C4 1.338(4) . ?
N2 C1 1.350(4) . ?
N2 C2 1.342(4) . ?
N3 C5 1.352(4) . ?
N3 C6 1.387(4) . ?
N3 C17 1.450(3) . ?
N4 C5 1.365(3) . ?
N4 C7 1.377(4) . ?
N4 C8 1.445(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.368(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(4) . ?
C4 H4 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.343(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.390(4) . ?
C8 C13 1.387(4) . ?
C9 C10 1.386(4) . ?
C9 C14 1.506(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(4) . ?
C11 C12 1.387(4) . ?
C11 C15 1.510(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.397(4) . ?
C13 C16 1.504(4) . ?
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 H16a 0.9800 . ?
C16 H16b 0.9800 . ?
C16 H16c 0.9800 . ?
C17 C18 1.389(4) . ?
C17 C22 1.391(4) . ?
C18 C19 1.397(4) . ?
C18 C23 1.499(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(4) . ?
C20 C21 1.386(4) . ?
C20 C24 1.512(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.401(4) . ?
C22 C25 1.507(4) . ?
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 H25a 0.9800 . ?
C25 H25b 0.9800 . ?
C25 H25c 0.9800 . ?
Au2 S2 2.2922(8) . ?
Au2 C30 1.987(3) . ?
S2 C26 1.747(3) . ?
N5 C26 1.348(4) . ?
N5 C27 1.339(4) . ?
N6 C26 1.347(4) . ?
N6 C29 1.336(4) . ?
N7 C30 1.348(4) . ?
N7 C32 1.379(4) . ?
N7 C33 1.452(3) . ?
N8 C30 1.360(4) . ?
N8 C31 1.382(4) . ?
N8 C42 1.451(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.375(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(5) . ?
C29 H29 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.345(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.391(4) . ?
C33 C38 1.387(4) . ?
C34 C35 1.393(4) . ?
C34 C39 1.504(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.395(4) . ?
C36 C37 1.381(4) . ?
C36 C40 1.512(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.399(4) . ?
C38 C41 1.505(4) . ?
C39 H39a 0.9800 . ?
C39 H39b 0.9800 . ?
C39 H39c 0.9800 . ?
C40 H40a 0.9800 . ?
C40 H40b 0.9800 . ?
C40 H40c 0.9800 . ?
C41 H41a 0.9800 . ?
C41 H41b 0.9800 . ?
C41 H41c 0.9800 . ?
C42 C43 1.398(4) . ?
C42 C47 1.388(4) . ?
C43 C44 1.400(4) . ?
C43 C48 1.498(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.378(5) . ?
C45 C46 1.381(5) . ?
C45 C49 1.513(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.395(4) . ?
C47 C50 1.502(5) . ?
C48 H48a 0.9800 . ?
C48 H48b 0.9800 . ?
C48 H48c 0.9800 . ?
C49 H49a 0.9800 . ?
C49 H49b 0.9800 . ?
C49 H49c 0.9800 . ?
C50 H50a 0.9800 . ?
C50 H50b 0.9800 . ?
C50 H50c 0.9800 . ?
O1s H1s 0.8400 . ?
O1s C1s 1.402(4) . ?
C1s H1sa 0.9800 . ?
C1s H1sb 0.9800 . ?
C1s H1sc 0.9800 . ?

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 S1 170.99(8) . . ?
C1 S1 Au1 108.52(11) . . ?
C4 N1 C1 116.4(3) . . ?
C2 N2 C1 114.4(3) . . ?
C6 N3 C5 111.4(2) . . ?
C17 N3 C5 126.0(2) . . ?
C17 N3 C6 122.3(2) . . ?
C7 N4 C5 111.3(2) . . ?
C8 N4 C5 124.3(2) . . ?
C8 N4 C7 124.4(2) . . ?
N1 C1 S1 113.5(2) . . ?
N2 C1 S1 120.1(2) . . ?
N2 C1 N1 126.4(3) . . ?
H2 C2 N2 118.00(18) . . ?
C3 C2 N2 124.0(3) . . ?
C3 C2 H2 118.00(18) . . ?
H3 C3 C2 121.71(18) . . ?
C4 C3 C2 116.6(3) . . ?
C4 C3 H3 121.71(19) . . ?
C3 C4 N1 122.1(3) . . ?
H4 C4 N1 118.93(18) . . ?
H4 C4 C3 118.93(19) . . ?
N3 C5 Au1 132.04(19) . . ?
N4 C5 Au1 124.0(2) . . ?
N4 C5 N3 103.9(2) . . ?
H6 C6 N3 126.73(15) . . ?
C7 C6 N3 106.5(3) . . ?
C7 C6 H6 126.73(18) . . ?
C6 C7 N4 106.9(2) . . ?
H7 C7 N4 126.53(14) . . ?
H7 C7 C6 126.53(18) . . ?
C9 C8 N4 118.4(3) . . ?
C13 C8 N4 118.5(2) . . ?
C13 C8 C9 123.0(3) . . ?
C10 C9 C8 117.5(3) . . ?
C14 C9 C8 120.9(3) . . ?
C14 C9 C10 121.6(3) . . ?
H10 C10 C9 119.10(18) . . ?
C11 C10 C9 121.8(3) . . ?
C11 C10 H10 119.10(17) . . ?
C12 C11 C10 118.8(3) . . ?
C15 C11 C10 121.0(3) . . ?
C15 C11 C12 120.2(3) . . ?
H12 C12 C11 119.24(18) . . ?
C13 C12 C11 121.5(3) . . ?
C13 C12 H12 119.24(18) . . ?
C12 C13 C8 117.3(3) . . ?
C16 C13 C8 121.9(3) . . ?
C16 C13 C12 120.7(3) . . ?
H14a C14 C9 109.5 . . ?
H14b C14 C9 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 C9 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
H15a C15 C11 109.5 . . ?
H15b C15 C11 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 C11 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
H16a C16 C13 109.5 . . ?
H16b C16 C13 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C13 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
C18 C17 N3 117.6(2) . . ?
C22 C17 N3 119.0(2) . . ?
C22 C17 C18 123.2(2) . . ?
C19 C18 C17 117.2(3) . . ?
C23 C18 C17 121.4(2) . . ?
C23 C18 C19 121.4(3) . . ?
H19 C19 C18 119.16(17) . . ?
C20 C19 C18 121.7(3) . . ?
C20 C19 H19 119.16(16) . . ?
C21 C20 C19 119.2(2) . . ?
C24 C20 C19 120.5(3) . . ?
C24 C20 C21 120.2(3) . . ?
H21 C21 C20 119.35(16) . . ?
C22 C21 C20 121.3(3) . . ?
C22 C21 H21 119.35(17) . . ?
C21 C22 C17 117.3(3) . . ?
C25 C22 C17 122.1(2) . . ?
C25 C22 C21 120.6(3) . . ?
H23a C23 C18 109.5 . . ?
H23b C23 C18 109.5 . . ?
H23b C23 H23a 109.5 . . ?
H23c C23 C18 109.5 . . ?
H23c C23 H23a 109.5 . . ?
H23c C23 H23b 109.5 . . ?
H24a C24 C20 109.5 . . ?
H24b C24 C20 109.5 . . ?
H24b C24 H24a 109.5 . . ?
H24c C24 C20 109.5 . . ?
H24c C24 H24a 109.5 . . ?
H24c C24 H24b 109.5 . . ?
H25a C25 C22 109.5 . . ?
H25b C25 C22 109.5 . . ?
H25b C25 H25a 109.5 . . ?
H25c C25 C22 109.5 . . ?
H25c C25 H25a 109.5 . . ?
H25c C25 H25b 109.5 . . ?
C30 Au2 S2 177.70(9) . . ?
C26 S2 Au2 102.09(10) . . ?
C27 N5 C26 116.5(3) . . ?
C29 N6 C26 116.1(3) . . ?
C32 N7 C30 111.6(2) . . ?
C33 N7 C30 122.4(2) . . ?
C33 N7 C32 125.9(2) . . ?
C31 N8 C30 110.9(2) . . ?
C42 N8 C30 122.6(2) . . ?
C42 N8 C31 126.4(2) . . ?
N5 C26 S2 115.4(2) . . ?
N6 C26 S2 119.5(2) . . ?
N6 C26 N5 125.1(3) . . ?
H27 C27 N5 118.64(18) . . ?
C28 C27 N5 122.7(3) . . ?
C28 C27 H27 118.64(18) . . ?
H28 C28 C27 121.88(18) . . ?
C29 C28 C27 116.2(3) . . ?
C29 C28 H28 121.88(18) . . ?
C28 C29 N6 123.2(3) . . ?
H29 C29 N6 118.39(19) . . ?
H29 C29 C28 118.39(18) . . ?
N7 C30 Au2 127.6(2) . . ?
N8 C30 Au2 128.1(2) . . ?
N8 C30 N7 104.2(3) . . ?
H31 C31 N8 126.57(15) . . ?
C32 C31 N8 106.9(3) . . ?
C32 C31 H31 126.57(19) . . ?
C31 C32 N7 106.5(3) . . ?
H32 C32 N7 126.76(15) . . ?
H32 C32 C31 126.76(19) . . ?
C34 C33 N7 117.5(3) . . ?
C38 C33 N7 119.2(3) . . ?
C38 C33 C34 123.3(3) . . ?
C35 C34 C33 117.4(3) . . ?
C39 C34 C33 121.0(3) . . ?
C39 C34 C35 121.6(3) . . ?
H35 C35 C34 119.31(19) . . ?
C36 C35 C34 121.4(3) . . ?
C36 C35 H35 119.31(17) . . ?
C37 C36 C35 118.9(3) . . ?
C40 C36 C35 119.4(3) . . ?
C40 C36 C37 121.7(3) . . ?
H37 C37 C36 119.01(17) . . ?
C38 C37 C36 122.0(3) . . ?
C38 C37 H37 119.01(18) . . ?
C37 C38 C33 117.0(3) . . ?
C41 C38 C33 122.0(3) . . ?
C41 C38 C37 121.0(3) . . ?
H39a C39 C34 109.5 . . ?
H39b C39 C34 109.5 . . ?
H39b C39 H39a 109.5 . . ?
H39c C39 C34 109.5 . . ?
H39c C39 H39a 109.5 . . ?
H39c C39 H39b 109.5 . . ?
H40a C40 C36 109.5 . . ?
H40b C40 C36 109.5 . . ?
H40b C40 H40a 109.5 . . ?
H40c C40 C36 109.5 . . ?
H40c C40 H40a 109.5 . . ?
H40c C40 H40b 109.5 . . ?
H41a C41 C38 109.5 . . ?
H41b C41 C38 109.5 . . ?
H41b C41 H41a 109.5 . . ?
H41c C41 C38 109.5 . . ?
H41c C41 H41a 109.5 . . ?
H41c C41 H41b 109.5 . . ?
C43 C42 N8 118.5(3) . . ?
C47 C42 N8 118.4(3) . . ?
C47 C42 C43 123.0(3) . . ?
C44 C43 C42 117.0(3) . . ?
C48 C43 C42 122.1(3) . . ?
C48 C43 C44 120.9(3) . . ?
H44 C44 C43 119.14(19) . . ?
C45 C44 C43 121.7(3) . . ?
C45 C44 H44 119.14(19) . . ?
C46 C45 C44 119.2(3) . . ?
C49 C45 C44 119.9(3) . . ?
C49 C45 C46 120.9(3) . . ?
H46 C46 C45 119.03(19) . . ?
C47 C46 C45 121.9(3) . . ?
C47 C46 H46 119.03(19) . . ?
C46 C47 C42 117.2(3) . . ?
C50 C47 C42 121.0(3) . . ?
C50 C47 C46 121.8(3) . . ?
H48a C48 C43 109.5 . . ?
H48b C48 C43 109.5 . . ?
H48b C48 H48a 109.5 . . ?
H48c C48 C43 109.5 . . ?
H48c C48 H48a 109.5 . . ?
H48c C48 H48b 109.5 . . ?
H49a C49 C45 109.5 . . ?
H49b C49 C45 109.5 . . ?
H49b C49 H49a 109.5 . . ?
H49c C49 C45 109.5 . . ?
H49c C49 H49a 109.5 . . ?
H49c C49 H49b 109.5 . . ?
H50a C50 C47 109.5 . . ?
H50b C50 C47 109.5 . . ?
H50b C50 H50a 109.5 . . ?
H50c C50 C47 109.5 . . ?
H50c C50 H50a 109.5 . . ?
H50c C50 H50b 109.5 . . ?
C1s O1s H1s 109.5 . . ?
H1sa C1s O1s 109.5 . . ?
H1sb C1s O1s 109.5 . . ?
H1sb C1s H1sa 109.5 . . ?
H1sc C1s O1s 109.5 . . ?
H1sc C1s H1sa 109.5 . . ?
H1sc C1s H1sb 109.5 . . ?

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 C5 N3 C6 -176.0(3) . . . . ?
Au1 C5 N3 C17 9.4(3) . . . . ?
Au1 C5 N4 C7 176.3(2) . . . . ?
Au1 C5 N4 C8 -5.8(3) . . . . ?
S1 C1 N1 C4 -179.9(2) . . . . ?
S1 C1 N2 C2 179.6(2) . . . . ?
N1 C1 N2 C2 0.2(4) . . . . ?
N1 C4 C3 C2 -0.7(4) . . . . ?
N2 C2 C3 C4 0.4(4) . . . . ?
N3 C5 N4 C7 -0.6(3) . . . . ?
N3 C5 N4 C8 177.3(2) . . . . ?
N3 C6 C7 N4 -0.1(3) . . . . ?
N3 C17 C18 C19 171.2(3) . . . . ?
N3 C17 C18 C23 -9.2(3) . . . . ?
N3 C17 C22 C21 -171.6(3) . . . . ?
N3 C17 C22 C25 6.6(3) . . . . ?
N4 C8 C9 C10 177.9(3) . . . . ?
N4 C8 C9 C14 -1.8(3) . . . . ?
N4 C8 C13 C12 -177.7(3) . . . . ?
N4 C8 C13 C16 1.8(3) . . . . ?
C8 C9 C10 C11 -0.7(3) . . . . ?
C8 C13 C12 C11 0.2(3) . . . . ?
C9 C10 C11 C12 1.5(4) . . . . ?
C9 C10 C11 C15 -175.9(3) . . . . ?
C10 C11 C12 C13 -1.2(4) . . . . ?
C11 C12 C13 C16 -179.3(3) . . . . ?
C17 C18 C19 C20 0.5(3) . . . . ?
C17 C22 C21 C20 0.5(3) . . . . ?
C18 C19 C20 C21 2.6(3) . . . . ?
C18 C19 C20 C24 -176.0(3) . . . . ?
C19 C20 C21 C22 -3.0(3) . . . . ?
C20 C21 C22 C25 -177.8(3) . . . . ?
Au2 C30 N7 C32 176.1(3) . . . . ?
Au2 C30 N7 C33 -0.3(3) . . . . ?
Au2 C30 N8 C31 -176.1(3) . . . . ?
Au2 C30 N8 C42 0.0(3) . . . . ?
S2 C26 N5 C27 179.9(2) . . . . ?
S2 C26 N6 C29 179.4(2) . . . . ?
N5 C26 N6 C29 -0.5(4) . . . . ?
N5 C27 C28 C29 -2.4(3) . . . . ?
N6 C29 C28 C27 1.6(4) . . . . ?
N7 C30 N8 C31 0.8(3) . . . . ?
N7 C30 N8 C42 176.9(2) . . . . ?
N7 C32 C31 N8 -0.0(3) . . . . ?
N7 C33 C34 C35 -177.5(3) . . . . ?
N7 C33 C34 C39 2.6(3) . . . . ?
N7 C33 C38 C37 177.5(3) . . . . ?
N7 C33 C38 C41 -0.8(3) . . . . ?
N8 C42 C43 C44 -178.3(3) . . . . ?
N8 C42 C43 C48 1.5(3) . . . . ?
N8 C42 C47 C46 178.0(3) . . . . ?
N8 C42 C47 C50 -0.2(3) . . . . ?
C33 C34 C35 C36 -0.0(3) . . . . ?
C33 C38 C37 C36 0.0(3) . . . . ?
C34 C35 C36 C37 -0.8(4) . . . . ?
C34 C35 C36 C40 -179.6(3) . . . . ?
C35 C36 C37 C38 0.8(4) . . . . ?
C36 C37 C38 C41 178.3(3) . . . . ?
C42 C43 C44 C45 0.7(3) . . . . ?
C42 C47 C46 C45 -0.2(3) . . . . ?
C43 C44 C45 C46 0.6(4) . . . . ?
C43 C44 C45 C49 180.0(3) . . . . ?
C44 C45 C46 C47 -0.8(4) . . . . ?
C45 C46 C47 C50 178.0(3) . . . . ?


_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
- Detector area scaling
;
