# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2311326'
loop_
_audit_author_name
_audit_author_address
'Oksana Danylyuk'
;Institute of Physical Chemistry of the Polish Academy of Sciences
Poland
;
_audit_update_record             
;
2024-10-30 deposited with the CCDC.	2024-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H43 Au N2 O S2'
_chemical_formula_sum            'C30 H43 Au N2 O S2'
_chemical_formula_weight         708.75

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8733(3)
_cell_length_b                   10.6192(3)
_cell_length_c                   15.7019(4)
_cell_angle_alpha                75.269(2)
_cell_angle_beta                 87.920(2)
_cell_angle_gamma                74.052(3)
_cell_volume                     1529.90(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    10493
_cell_measurement_theta_min      2.530
_cell_measurement_theta_max      30.155

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_F_000             712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    4.969
_shelx_estimated_absorpt_T_min   0.299
_shelx_estimated_absorpt_T_max   0.587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.70507
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.297
_diffrn_reflns_number            12819
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.062
_diffrn_reflns_theta_max         30.296
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12819
_reflns_number_gt                11349
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0817P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12819
_refine_ls_number_parameters     326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.1066
_refine_ls_wR_factor_gt          0.1048
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_restrained_S_all      0.981
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.02255(2) 0.13477(2) 0.71802(2) 0.01334(7) Uani 1 1 d . . . . .
S1 S -0.21693(14) 0.17139(15) 0.70151(9) 0.0186(3) Uani 1 1 d . . . . .
S2 S -0.48112(16) 0.35940(18) 0.73877(11) 0.0264(3) Uani 1 1 d . . . . .
O1 O -0.2230(4) 0.3747(4) 0.7677(3) 0.0212(9) Uani 1 1 d . . . . .
N1 N 0.3155(4) 0.1101(4) 0.6573(3) 0.0117(8) Uani 1 1 d . . . . .
N2 N 0.3157(5) 0.0291(5) 0.7999(3) 0.0135(9) Uani 1 1 d . . . . .
C1 C 0.2330(5) 0.0893(5) 0.7264(3) 0.0124(9) Uani 1 1 d . . . . .
C2 C 0.4682(5) 0.0548(6) 0.6824(3) 0.0152(10) Uani 1 1 d . . . . .
H2A H 0.517783 0.126381 0.665880 0.018 Uiso 1 1 calc R U . . .
H2B H 0.513454 -0.019066 0.654212 0.018 Uiso 1 1 calc R U . . .
C3 C 0.4681(6) 0.0013(6) 0.7828(3) 0.0177(11) Uani 1 1 d . . . . .
H3A H 0.516133 -0.096813 0.801683 0.021 Uiso 1 1 calc R U . . .
H3B H 0.514242 0.050398 0.813218 0.021 Uiso 1 1 calc R U . . .
C4 C 0.2683(5) 0.1444(5) 0.5669(3) 0.0115(9) Uani 1 1 d . . . . .
C5 C 0.2451(5) 0.2795(6) 0.5175(3) 0.0141(10) Uani 1 1 d . . . . .
C6 C 0.2037(6) 0.3081(6) 0.4280(4) 0.0180(11) Uani 1 1 d . . . . .
H6 H 0.184632 0.398335 0.392463 0.022 Uiso 1 1 calc R U . . .
C7 C 0.1906(6) 0.2075(6) 0.3919(4) 0.0205(12) Uani 1 1 d . . . . .
H7 H 0.162672 0.229400 0.331415 0.025 Uiso 1 1 calc R U . . .
C8 C 0.2173(6) 0.0737(6) 0.4414(4) 0.0181(11) Uani 1 1 d . . . . .
H8 H 0.209599 0.005302 0.414433 0.022 Uiso 1 1 calc R U . . .
C9 C 0.2553(5) 0.0405(5) 0.5306(3) 0.0132(10) Uani 1 1 d . . . . .
C10 C 0.2668(6) 0.3872(6) 0.5588(4) 0.0197(12) Uani 1 1 d . . . . .
H10 H 0.349593 0.343777 0.601241 0.024 Uiso 1 1 calc R U . . .
C11 C 0.1405(8) 0.4423(7) 0.6111(4) 0.0314(15) Uani 1 1 d . . . . .
H11A H 0.159539 0.511332 0.636466 0.047 Uiso 1 1 calc R U . . .
H11B H 0.056440 0.482587 0.571873 0.047 Uiso 1 1 calc R U . . .
H11C H 0.124700 0.368142 0.658618 0.047 Uiso 1 1 calc R U . . .
C12 C 0.3014(8) 0.5060(6) 0.4909(4) 0.0295(14) Uani 1 1 d . . . . .
H12A H 0.314406 0.572478 0.520984 0.044 Uiso 1 1 calc R U . . .
H12B H 0.388177 0.472155 0.461690 0.044 Uiso 1 1 calc R U . . .
H12C H 0.223650 0.549033 0.446964 0.044 Uiso 1 1 calc R U . . .
C13 C 0.2835(6) -0.1059(6) 0.5844(4) 0.0164(11) Uani 1 1 d . . . . .
H13 H 0.309132 -0.109108 0.646069 0.020 Uiso 1 1 calc R U . . .
C14 C 0.4086(6) -0.1981(6) 0.5497(4) 0.0219(12) Uani 1 1 d . . . . .
H14A H 0.424328 -0.291489 0.585384 0.033 Uiso 1 1 calc R U . . .
H14B H 0.388346 -0.193924 0.488206 0.033 Uiso 1 1 calc R U . . .
H14C H 0.493119 -0.168094 0.553183 0.033 Uiso 1 1 calc R U . . .
C15 C 0.1520(6) -0.1558(6) 0.5877(4) 0.0252(13) Uani 1 1 d . . . . .
H15A H 0.173403 -0.250005 0.622677 0.038 Uiso 1 1 calc R U . . .
H15B H 0.076374 -0.099276 0.614910 0.038 Uiso 1 1 calc R U . . .
H15C H 0.121786 -0.150008 0.527769 0.038 Uiso 1 1 calc R U . . .
C16 C 0.2648(6) -0.0091(6) 0.8866(3) 0.0153(10) Uani 1 1 d . . . . .
C17 C 0.2274(6) -0.1320(6) 0.9127(4) 0.0183(11) Uani 1 1 d . . . . .
C18 C 0.1797(6) -0.1661(6) 0.9978(4) 0.0239(13) Uani 1 1 d . . . . .
H18 H 0.153792 -0.248252 1.017553 0.029 Uiso 1 1 calc R U . . .
C19 C 0.1692(7) -0.0830(7) 1.0543(4) 0.0255(13) Uani 1 1 d . . . . .
H19 H 0.134489 -0.107738 1.111613 0.031 Uiso 1 1 calc R U . . .
C20 C 0.2089(7) 0.0353(7) 1.0280(4) 0.0245(13) Uani 1 1 d . . . . .
H20 H 0.203431 0.090250 1.067932 0.029 Uiso 1 1 calc R U . . .
C21 C 0.2572(6) 0.0758(6) 0.9431(3) 0.0178(11) Uani 1 1 d . . . . .
C22 C 0.2934(6) 0.2094(6) 0.9130(4) 0.0211(12) Uani 1 1 d . . . . .
H22 H 0.340003 0.211126 0.855241 0.025 Uiso 1 1 calc R U . . .
C23 C 0.3970(7) 0.2276(7) 0.9765(5) 0.0327(15) Uani 1 1 d . . . . .
H23A H 0.416311 0.315533 0.953614 0.049 Uiso 1 1 calc R U . . .
H23B H 0.355587 0.223621 1.034503 0.049 Uiso 1 1 calc R U . . .
H23C H 0.485153 0.155150 0.982025 0.049 Uiso 1 1 calc R U . . .
C24 C 0.1576(7) 0.3266(7) 0.8966(5) 0.0345(16) Uani 1 1 d . . . . .
H24A H 0.181556 0.412877 0.877088 0.052 Uiso 1 1 calc R U . . .
H24B H 0.098564 0.317379 0.850943 0.052 Uiso 1 1 calc R U . . .
H24C H 0.106112 0.324258 0.951239 0.052 Uiso 1 1 calc R U . . .
C25 C 0.2410(7) -0.2272(6) 0.8536(4) 0.0237(13) Uani 1 1 d . . . . .
H25 H 0.273763 -0.183705 0.795401 0.028 Uiso 1 1 calc R U . . .
C26 C 0.3510(8) -0.3614(7) 0.8913(5) 0.0383(17) Uani 1 1 d . . . . .
H26A H 0.357670 -0.421000 0.851902 0.057 Uiso 1 1 calc R U . . .
H26B H 0.442799 -0.344716 0.896592 0.057 Uiso 1 1 calc R U . . .
H26C H 0.323334 -0.404714 0.949559 0.057 Uiso 1 1 calc R U . . .
C27 C 0.0970(8) -0.2498(7) 0.8375(5) 0.0348(16) Uani 1 1 d . . . . .
H27A H 0.108630 -0.311663 0.799164 0.052 Uiso 1 1 calc R U . . .
H27B H 0.060527 -0.289191 0.893875 0.052 Uiso 1 1 calc R U . . .
H27C H 0.030482 -0.162916 0.809076 0.052 Uiso 1 1 calc R U . . .
C28 C -0.3074(6) 0.3110(6) 0.7389(4) 0.0187(11) Uani 1 1 d . . . . .
C29 C -0.2943(7) 0.4957(7) 0.7992(4) 0.0268(13) Uani 1 1 d . . . . .
H29A H -0.356498 0.472255 0.848007 0.032 Uiso 1 1 calc R U . . .
H29B H -0.352026 0.567347 0.750820 0.032 Uiso 1 1 calc R U . . .
C30 C -0.1804(8) 0.5432(7) 0.8303(5) 0.0325(15) Uani 1 1 d . . . . .
H30A H -0.222801 0.623594 0.851872 0.049 Uiso 1 1 calc R U . . .
H30B H -0.124153 0.471195 0.878012 0.049 Uiso 1 1 calc R U . . .
H30C H -0.119702 0.565822 0.781301 0.049 Uiso 1 1 calc R U . . .


_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 C1 2.001(5) . ?
Au1 S1 2.3015(18) . ?
S1 C28 1.737(6) . ?
S2 C28 1.649(6) . ?
O1 C28 1.360(7) . ?
O1 C29 1.480(8) . ?
N1 C1 1.343(6) . ?
N1 C4 1.433(6) . ?
N1 C2 1.488(6) . ?
N2 C1 1.347(7) . ?
N2 C16 1.433(6) . ?
N2 C3 1.480(7) . ?
C2 C3 1.533(7) . ?
C4 C9 1.401(7) . ?
C4 C5 1.406(7) . ?
C5 C6 1.411(7) . ?
C5 C10 1.516(8) . ?
C6 C7 1.367(8) . ?
C7 C8 1.392(8) . ?
C8 C9 1.393(7) . ?
C9 C13 1.523(7) . ?
C10 C11 1.530(8) . ?
C10 C12 1.539(8) . ?
C13 C15 1.526(8) . ?
C13 C14 1.529(8) . ?
C16 C21 1.404(8) . ?
C16 C17 1.410(8) . ?
C17 C18 1.394(8) . ?
C17 C25 1.514(9) . ?
C18 C19 1.385(9) . ?
C19 C20 1.377(9) . ?
C20 C21 1.402(8) . ?
C21 C22 1.513(8) . ?
C22 C24 1.535(9) . ?
C22 C23 1.536(9) . ?
C25 C26 1.526(9) . ?
C25 C27 1.545(9) . ?
C29 C30 1.494(9) . ?

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 174.61(15) . . ?
C28 S1 Au1 110.5(2) . . ?
C28 O1 C29 116.8(4) . . ?
C1 N1 C4 124.5(4) . . ?
C1 N1 C2 112.6(4) . . ?
C4 N1 C2 120.7(4) . . ?
C1 N2 C16 124.6(4) . . ?
C1 N2 C3 113.3(4) . . ?
C16 N2 C3 122.1(4) . . ?
N1 C1 N2 108.6(4) . . ?
N1 C1 Au1 124.6(4) . . ?
N2 C1 Au1 126.7(4) . . ?
N1 C2 C3 103.0(4) . . ?
N2 C3 C2 102.4(4) . . ?
C9 C4 C5 123.0(5) . . ?
C9 C4 N1 118.5(4) . . ?
C5 C4 N1 118.4(5) . . ?
C4 C5 C6 116.7(5) . . ?
C4 C5 C10 121.1(5) . . ?
C6 C5 C10 122.3(5) . . ?
C7 C6 C5 120.8(5) . . ?
C6 C7 C8 121.6(5) . . ?
C7 C8 C9 119.8(5) . . ?
C8 C9 C4 118.0(5) . . ?
C8 C9 C13 119.5(5) . . ?
C4 C9 C13 122.5(5) . . ?
C5 C10 C11 112.5(5) . . ?
C5 C10 C12 112.8(5) . . ?
C11 C10 C12 109.3(5) . . ?
C9 C13 C15 111.4(5) . . ?
C9 C13 C14 111.2(5) . . ?
C15 C13 C14 111.5(5) . . ?
C21 C16 C17 122.6(5) . . ?
C21 C16 N2 118.6(5) . . ?
C17 C16 N2 118.8(5) . . ?
C18 C17 C16 117.0(6) . . ?
C18 C17 C25 120.0(5) . . ?
C16 C17 C25 123.0(5) . . ?
C19 C18 C17 121.6(6) . . ?
C20 C19 C18 120.4(5) . . ?
C19 C20 C21 120.9(6) . . ?
C20 C21 C16 117.6(5) . . ?
C20 C21 C22 120.7(5) . . ?
C16 C21 C22 121.7(5) . . ?
C21 C22 C24 109.7(5) . . ?
C21 C22 C23 113.2(5) . . ?
C24 C22 C23 111.5(5) . . ?
C17 C25 C26 111.2(5) . . ?
C17 C25 C27 111.1(5) . . ?
C26 C25 C27 111.2(6) . . ?
O1 C28 S2 124.0(4) . . ?
O1 C28 S1 114.3(4) . . ?
S2 C28 S1 121.7(4) . . ?
O1 C29 C30 106.5(5) . . ?

_refine_diff_density_max         3.056
_refine_diff_density_min         -2.358
_refine_diff_density_rms         0.191



####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2311327'
loop_
_audit_author_name
_audit_author_address
'Oksana Danylyuk'
;Institute of Physical Chemistry of the Polish Academy of Sciences
Poland
;
_audit_update_record             
;
2024-10-30 deposited with the CCDC.	2024-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H37 Au N2 O S2'
_chemical_formula_sum            'C27 H37 Au N2 O S2'
_chemical_formula_weight         666.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7973(3)
_cell_length_b                   10.8525(3)
_cell_length_c                   13.7903(3)
_cell_angle_alpha                95.648(2)
_cell_angle_beta                 102.280(2)
_cell_angle_gamma                102.271(2)
_cell_volume                     1384.05(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    15196
_cell_measurement_theta_min      2.3880
_cell_measurement_theta_max      30.028

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_F_000             664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    5.487
_shelx_estimated_absorpt_T_min   0.230
_shelx_estimated_absorpt_T_max   0.456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.37398
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2974
_diffrn_reflns_number            22044
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.192
_diffrn_reflns_theta_max         30.074
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7292
_reflns_number_gt                6786
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7292
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_ref         0.0630
_refine_ls_wR_factor_gt          0.0609
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.42312(2) 0.39182(2) 0.79285(2) 0.01210(4) Uani 1 1 d . . . . .
S1 S 0.64052(8) 0.36114(7) 0.77109(6) 0.01667(15) Uani 1 1 d . . . . .
S2 S 0.74322(10) 0.23263(10) 0.61156(6) 0.0293(2) Uani 1 1 d . . . . .
N1 N 0.1819(3) 0.5181(2) 0.79932(19) 0.0150(5) Uani 1 1 d . . . . .
N2 N 0.1436(3) 0.3349(2) 0.85289(19) 0.0151(5) Uani 1 1 d . . . . .
O1 O 0.4855(2) 0.2831(2) 0.59074(16) 0.0204(5) Uani 1 1 d . . . . .
C1 C 0.2358(3) 0.4178(3) 0.8191(2) 0.0131(5) Uani 1 1 d . . . . .
C2 C 0.0092(3) 0.3758(3) 0.8555(2) 0.0192(6) Uani 1 1 d . . . . .
H2A H -0.007249 0.382024 0.923978 0.023 Uiso 1 1 calc R U . . .
H2B H -0.075228 0.316389 0.808645 0.023 Uiso 1 1 calc R U . . .
C3 C 0.0394(3) 0.5071(3) 0.8217(3) 0.0220(7) Uani 1 1 d . . . . .
H3A H -0.034268 0.510796 0.761222 0.026 Uiso 1 1 calc R U . . .
H3B H 0.042272 0.575424 0.875725 0.026 Uiso 1 1 calc R U . . .
C4 C 0.1642(3) 0.2202(3) 0.8914(2) 0.0139(5) Uani 1 1 d . . . . .
C5 C 0.2061(3) 0.2263(3) 0.9957(2) 0.0157(6) Uani 1 1 d . . . . .
C6 C 0.2089(3) 0.1123(3) 1.0342(2) 0.0175(6) Uani 1 1 d . . . . .
H6 H 0.236245 0.114603 1.104792 0.021 Uiso 1 1 calc R U . . .
C7 C 0.1729(3) -0.0046(3) 0.9719(2) 0.0165(6) Uani 1 1 d . . . . .
C8 C 0.1350(3) -0.0063(3) 0.8685(2) 0.0175(6) Uani 1 1 d . . . . .
H8 H 0.112344 -0.085373 0.825340 0.021 Uiso 1 1 calc R U . . .
C9 C 0.1294(3) 0.1048(3) 0.8268(2) 0.0160(6) Uani 1 1 d . . . . .
C10 C 0.2460(4) 0.3500(3) 1.0666(2) 0.0235(7) Uani 1 1 d . . . . .
H10A H 0.158771 0.369971 1.081108 0.035 Uiso 1 1 calc R U . . .
H10B H 0.294449 0.418601 1.035605 0.035 Uiso 1 1 calc R U . . .
H10C H 0.310783 0.342024 1.129176 0.035 Uiso 1 1 calc R U . . .
C11 C 0.1732(4) -0.1250(3) 1.0173(3) 0.0238(7) Uani 1 1 d . . . . .
H11A H 0.272487 -0.127436 1.047302 0.036 Uiso 1 1 calc R U . . .
H11B H 0.128523 -0.199068 0.965006 0.036 Uiso 1 1 calc R U . . .
H11C H 0.118670 -0.126933 1.069320 0.036 Uiso 1 1 calc R U . . .
C12 C 0.0862(3) 0.1005(3) 0.7145(2) 0.0241(7) Uani 1 1 d . . . . .
H12A H 0.062632 0.011921 0.681488 0.036 Uiso 1 1 calc R U . . .
H12B H 0.165983 0.150689 0.691936 0.036 Uiso 1 1 calc R U . . .
H12C H 0.001821 0.136239 0.697176 0.036 Uiso 1 1 calc R U . . .
C13 C 0.2598(3) 0.6389(3) 0.7824(2) 0.0141(5) Uani 1 1 d . . . . .
C14 C 0.2242(3) 0.6762(3) 0.6880(2) 0.0164(6) Uani 1 1 d . . . . .
C15 C 0.2896(3) 0.7995(3) 0.6764(2) 0.0182(6) Uani 1 1 d . . . . .
H15 H 0.266113 0.826294 0.612677 0.022 Uiso 1 1 calc R U . . .
C16 C 0.3877(3) 0.8842(3) 0.7548(2) 0.0184(6) Uani 1 1 d . . . . .
C17 C 0.4230(3) 0.8422(3) 0.8475(2) 0.0189(6) Uani 1 1 d . . . . .
H17 H 0.491711 0.898509 0.901420 0.023 Uiso 1 1 calc R U . . .
C18 C 0.3604(3) 0.7201(3) 0.8631(2) 0.0162(6) Uani 1 1 d . . . . .
C19 C 0.1201(4) 0.5857(3) 0.6011(2) 0.0229(7) Uani 1 1 d . . . . .
H19A H 0.138845 0.500528 0.601473 0.034 Uiso 1 1 calc R U . . .
H19B H 0.132119 0.615818 0.538036 0.034 Uiso 1 1 calc R U . . .
H19C H 0.021412 0.581681 0.607167 0.034 Uiso 1 1 calc R U . . .
C20 C 0.4539(4) 1.0186(3) 0.7413(3) 0.0287(8) Uani 1 1 d . . . . .
H20A H 0.423230 1.029156 0.670869 0.043 Uiso 1 1 calc R U . . .
H20B H 0.559047 1.034320 0.760671 0.043 Uiso 1 1 calc R U . . .
H20C H 0.422431 1.079388 0.783766 0.043 Uiso 1 1 calc R U . . .
C21 C 0.4001(3) 0.6795(3) 0.9646(2) 0.0192(6) Uani 1 1 d . . . . .
H21A H 0.447320 0.608858 0.959259 0.029 Uiso 1 1 calc R U . . .
H21B H 0.312961 0.651595 0.988617 0.029 Uiso 1 1 calc R U . . .
H21C H 0.465967 0.751494 1.012058 0.029 Uiso 1 1 calc R U . . .
C22 C 0.6145(3) 0.2886(3) 0.6496(2) 0.0180(6) Uani 1 1 d . . . . .
C23 C 0.4527(4) 0.2242(3) 0.4861(2) 0.0257(7) Uani 1 1 d . . . . .
H23A H 0.445887 0.131418 0.482193 0.031 Uiso 1 1 calc R U . . .
H23B H 0.529909 0.261846 0.454146 0.031 Uiso 1 1 calc R U . . .
C24 C 0.3096(4) 0.2476(3) 0.4321(2) 0.0238(7) Uani 1 1 d . . . . .
C25 C 0.1901(4) 0.1958(4) 0.4834(3) 0.0326(8) Uani 1 1 d . . . . .
H25A H 0.211457 0.242942 0.551347 0.049 Uiso 1 1 calc R U . . .
H25B H 0.184072 0.105121 0.487125 0.049 Uiso 1 1 calc R U . . .
H25C H 0.098055 0.206000 0.444595 0.049 Uiso 1 1 calc R U . . .
C26 C 0.3227(4) 0.3891(4) 0.4290(3) 0.0364(9) Uani 1 1 d . . . . .
H26A H 0.347476 0.434902 0.497688 0.055 Uiso 1 1 calc R U . . .
H26B H 0.230787 0.402168 0.392401 0.055 Uiso 1 1 calc R U . . .
H26C H 0.398161 0.421585 0.395027 0.055 Uiso 1 1 calc R U . . .
C27 C 0.2752(4) 0.1742(5) 0.3252(3) 0.0423(10) Uani 1 1 d . . . . .
H27A H 0.184671 0.187098 0.286154 0.063 Uiso 1 1 calc R U . . .
H27B H 0.265789 0.083009 0.328386 0.063 Uiso 1 1 calc R U . . .
H27C H 0.353067 0.205543 0.292931 0.063 Uiso 1 1 calc R U . . .


_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 C1 2.015(3) . ?
Au1 S1 2.3002(7) . ?
S1 C22 1.722(3) . ?
S2 C22 1.666(3) . ?
N1 C1 1.333(4) . ?
N1 C13 1.438(4) . ?
N1 C3 1.476(4) . ?
N2 C1 1.326(4) . ?
N2 C4 1.437(4) . ?
N2 C2 1.482(4) . ?
O1 C22 1.335(4) . ?
O1 C23 1.458(4) . ?
C2 C3 1.531(4) . ?
C4 C9 1.395(4) . ?
C4 C5 1.400(4) . ?
C5 C6 1.396(4) . ?
C5 C10 1.506(4) . ?
C6 C7 1.392(4) . ?
C7 C8 1.391(4) . ?
C7 C11 1.504(4) . ?
C8 C9 1.394(4) . ?
C9 C12 1.509(4) . ?
C13 C14 1.397(4) . ?
C13 C18 1.399(4) . ?
C14 C15 1.395(4) . ?
C14 C19 1.505(4) . ?
C15 C16 1.387(4) . ?
C16 C17 1.398(4) . ?
C16 C20 1.511(4) . ?
C17 C18 1.395(4) . ?
C18 C21 1.507(4) . ?
C23 C24 1.526(4) . ?
C24 C26 1.519(5) . ?
C24 C25 1.529(5) . ?
C24 C27 1.538(5) . ?

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 177.18(8) . . ?
C22 S1 Au1 108.03(11) . . ?
C1 N1 C13 126.4(2) . . ?
C1 N1 C3 112.4(2) . . ?
C13 N1 C3 119.5(2) . . ?
C1 N2 C4 127.9(2) . . ?
C1 N2 C2 112.8(2) . . ?
C4 N2 C2 119.2(2) . . ?
C22 O1 C23 118.8(2) . . ?
N2 C1 N1 109.7(2) . . ?
N2 C1 Au1 125.4(2) . . ?
N1 C1 Au1 124.9(2) . . ?
N2 C2 C3 102.2(2) . . ?
N1 C3 C2 102.9(2) . . ?
C9 C4 C5 121.7(3) . . ?
C9 C4 N2 120.3(3) . . ?
C5 C4 N2 117.7(3) . . ?
C6 C5 C4 118.0(3) . . ?
C6 C5 C10 119.6(3) . . ?
C4 C5 C10 122.5(3) . . ?
C7 C6 C5 121.8(3) . . ?
C8 C7 C6 118.5(3) . . ?
C8 C7 C11 121.9(3) . . ?
C6 C7 C11 119.7(3) . . ?
C7 C8 C9 121.7(3) . . ?
C8 C9 C4 118.3(3) . . ?
C8 C9 C12 120.9(3) . . ?
C4 C9 C12 120.8(3) . . ?
C14 C13 C18 121.8(3) . . ?
C14 C13 N1 118.9(3) . . ?
C18 C13 N1 119.0(3) . . ?
C15 C14 C13 117.9(3) . . ?
C15 C14 C19 121.0(3) . . ?
C13 C14 C19 121.0(3) . . ?
C16 C15 C14 122.2(3) . . ?
C15 C16 C17 118.0(3) . . ?
C15 C16 C20 121.3(3) . . ?
C17 C16 C20 120.6(3) . . ?
C18 C17 C16 122.0(3) . . ?
C17 C18 C13 117.9(3) . . ?
C17 C18 C21 120.2(3) . . ?
C13 C18 C21 121.9(3) . . ?
O1 C22 S2 124.3(2) . . ?
O1 C22 S1 114.3(2) . . ?
S2 C22 S1 121.36(18) . . ?
O1 C23 C24 108.3(2) . . ?
C26 C24 C23 110.6(3) . . ?
C26 C24 C25 109.8(3) . . ?
C23 C24 C25 110.9(3) . . ?
C26 C24 C27 110.4(3) . . ?
C23 C24 C27 105.7(3) . . ?
C25 C24 C27 109.4(3) . . ?

_refine_diff_density_max         1.989
_refine_diff_density_min         -1.946
_refine_diff_density_rms         0.135



####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2311333'
loop_
_audit_author_name
_audit_author_address
'Oksana Danylyuk'
;Institute of Physical Chemistry of the Polish Academy of Sciences
Poland
;
_audit_update_record             
;
2024-10-30 deposited with the CCDC.	2024-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H43 Au N2 O S2'
_chemical_formula_sum            'C30 H43 Au N2 O S2'
_chemical_formula_weight         708.75

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8420(3)
_cell_length_b                   10.6160(2)
_cell_length_c                   16.0070(2)
_cell_angle_alpha                95.845(1)
_cell_angle_beta                 90.495(2)
_cell_angle_gamma                102.376(2)
_cell_volume                     1624.30(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    250.0(1)
_cell_measurement_reflns_used    15803
_cell_measurement_theta_min      2.5100
_cell_measurement_theta_max      29.7210

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_F_000             712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    4.680
_shelx_estimated_absorpt_T_min   0.316
_shelx_estimated_absorpt_T_max   0.604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80888
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      250.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2974
_diffrn_reflns_number            26953
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.975
_diffrn_reflns_theta_max         30.107
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             26953
_reflns_number_gt                20819
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0817P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         26953
_refine_ls_number_parameters     326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1231
_refine_ls_wR_factor_gt          0.1176
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_restrained_S_all      0.957
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.02759(2) -0.11884(2) 0.23060(2) 0.03573(9) Uani 1 1 d . . . . .
S1 S -0.21031(17) -0.1545(2) 0.22241(13) 0.0565(5) Uani 1 1 d . . . . .
S2 S -0.4446(2) -0.3388(3) 0.2843(2) 0.0961(9) Uani 1 1 d . . . . .
N1 N 0.3145(5) -0.0277(5) 0.3046(3) 0.0378(12) Uani 1 1 d . . . . .
N2 N 0.3173(5) -0.0894(5) 0.1714(3) 0.0339(11) Uani 1 1 d . . . . .
O1 O -0.1812(6) -0.3493(6) 0.2984(5) 0.083(2) Uani 1 1 d . . . . .
C1 C 0.2361(6) -0.0759(6) 0.2361(4) 0.0320(12) Uani 1 1 d . . . . .
C2 C 0.4658(6) 0.0004(7) 0.2880(4) 0.0456(16) Uani 1 1 d . . . . .
H2A H 0.516172 -0.046200 0.322899 0.055 Uiso 1 1 calc R U . . .
H2B H 0.506548 0.093537 0.297696 0.055 Uiso 1 1 calc R U . . .
C3 C 0.4667(6) -0.0496(7) 0.1951(4) 0.0424(15) Uani 1 1 d . . . . .
H3A H 0.514118 0.018938 0.162163 0.051 Uiso 1 1 calc R U . . .
H3B H 0.512337 -0.123238 0.187131 0.051 Uiso 1 1 calc R U . . .
C4 C 0.2637(7) 0.0077(7) 0.3861(4) 0.0413(15) Uani 1 1 d . . . . .
C5 C 0.2574(8) -0.0793(7) 0.4462(4) 0.0498(17) Uani 1 1 d . . . . .
C6 C 0.2096(10) -0.0408(10) 0.5253(5) 0.069(2) Uani 1 1 d . . . . .
H6 H 0.204348 -0.095991 0.567994 0.082 Uiso 1 1 calc R U . . .
C7 C 0.1705(10) 0.0759(10) 0.5415(5) 0.072(3) Uani 1 1 d . . . . .
H7 H 0.137955 0.099202 0.594651 0.086 Uiso 1 1 calc R U . . .
C8 C 0.1787(9) 0.1584(9) 0.4802(5) 0.066(2) Uani 1 1 d . . . . .
H8 H 0.152258 0.238090 0.492490 0.080 Uiso 1 1 calc R U . . .
C9 C 0.2251(8) 0.1277(7) 0.4006(5) 0.0518(18) Uani 1 1 d . . . . .
C10 C 0.2929(9) -0.2094(8) 0.4286(5) 0.0561(19) Uani 1 1 d . . . . .
H10 H 0.336950 -0.211004 0.373294 0.067 Uiso 1 1 calc R U . . .
C11 C 0.1588(11) -0.3160(9) 0.4202(8) 0.094(3) Uani 1 1 d . . . . .
H11A H 0.182436 -0.400147 0.408839 0.141 Uiso 1 1 calc R U . . .
H11B H 0.108828 -0.313276 0.472083 0.141 Uiso 1 1 calc R U . . .
H11C H 0.100618 -0.301966 0.374340 0.141 Uiso 1 1 calc R U . . .
C12 C 0.3959(11) -0.2364(11) 0.4915(7) 0.094(3) Uani 1 1 d . . . . .
H12A H 0.413881 -0.322017 0.476256 0.141 Uiso 1 1 calc R U . . .
H12B H 0.482175 -0.171923 0.491480 0.141 Uiso 1 1 calc R U . . .
H12C H 0.357677 -0.232717 0.547152 0.141 Uiso 1 1 calc R U . . .
C13 C 0.2325(9) 0.2207(8) 0.3347(6) 0.062(2) Uani 1 1 d . . . . .
H13 H 0.264221 0.179695 0.282304 0.074 Uiso 1 1 calc R U . . .
C14 C 0.3378(12) 0.3467(10) 0.3609(8) 0.107(4) Uani 1 1 d . . . . .
H14A H 0.340697 0.404748 0.317616 0.161 Uiso 1 1 calc R U . . .
H14B H 0.310658 0.387328 0.413291 0.161 Uiso 1 1 calc R U . . .
H14C H 0.429192 0.328086 0.368434 0.161 Uiso 1 1 calc R U . . .
C15 C 0.0914(11) 0.2482(10) 0.3164(7) 0.089(3) Uani 1 1 d . . . . .
H15A H 0.099613 0.308205 0.273913 0.134 Uiso 1 1 calc R U . . .
H15B H 0.027158 0.167936 0.296108 0.134 Uiso 1 1 calc R U . . .
H15C H 0.056811 0.286254 0.367362 0.134 Uiso 1 1 calc R U . . .
C16 C 0.2717(6) -0.1311(6) 0.0859(4) 0.0343(13) Uani 1 1 d . . . . .
C17 C 0.2610(6) -0.0366(6) 0.0334(4) 0.0366(13) Uani 1 1 d . . . . .
C18 C 0.2241(8) -0.0778(8) -0.0516(4) 0.0497(17) Uani 1 1 d . . . . .
H18 H 0.217204 -0.016581 -0.089055 0.060 Uiso 1 1 calc R U . . .
C19 C 0.1979(8) -0.2079(8) -0.0801(5) 0.0556(19) Uani 1 1 d . . . . .
H19 H 0.173707 -0.234764 -0.137055 0.067 Uiso 1 1 calc R U . . .
C20 C 0.2068(8) -0.2991(8) -0.0261(5) 0.055(2) Uani 1 1 d . . . . .
H20 H 0.185687 -0.387422 -0.046647 0.066 Uiso 1 1 calc R U . . .
C21 C 0.2462(7) -0.2635(6) 0.0580(4) 0.0425(15) Uani 1 1 d . . . . .
C22 C 0.2551(8) -0.3656(7) 0.1162(5) 0.0568(19) Uani 1 1 d . . . . .
H22 H 0.297577 -0.319561 0.170200 0.068 Uiso 1 1 calc R U . . .
C23 C 0.3488(11) -0.4566(9) 0.0831(7) 0.089(3) Uani 1 1 d . . . . .
H23A H 0.351149 -0.519943 0.122354 0.134 Uiso 1 1 calc R U . . .
H23B H 0.312269 -0.500854 0.028926 0.134 Uiso 1 1 calc R U . . .
H23C H 0.442257 -0.406465 0.076986 0.134 Uiso 1 1 calc R U . . .
C24 C 0.1123(11) -0.4428(9) 0.1348(8) 0.091(3) Uani 1 1 d . . . . .
H24A H 0.121992 -0.507071 0.172067 0.136 Uiso 1 1 calc R U . . .
H24B H 0.057779 -0.384790 0.161358 0.136 Uiso 1 1 calc R U . . .
H24C H 0.065663 -0.486030 0.082677 0.136 Uiso 1 1 calc R U . . .
C25 C 0.2841(7) 0.1055(6) 0.0649(4) 0.0426(15) Uani 1 1 d . . . . .
H25 H 0.315630 0.115690 0.124563 0.051 Uiso 1 1 calc R U . . .
C26 C 0.3972(8) 0.1886(7) 0.0171(5) 0.060(2) Uani 1 1 d . . . . .
H26A H 0.408888 0.278931 0.039064 0.090 Uiso 1 1 calc R U . . .
H26B H 0.484240 0.161222 0.023879 0.090 Uiso 1 1 calc R U . . .
H26C H 0.370376 0.178243 -0.042099 0.090 Uiso 1 1 calc R U . . .
C27 C 0.1487(9) 0.1523(8) 0.0611(7) 0.075(3) Uani 1 1 d . . . . .
H27A H 0.165619 0.243646 0.081523 0.112 Uiso 1 1 calc R U . . .
H27B H 0.113018 0.139744 0.003469 0.112 Uiso 1 1 calc R U . . .
H27C H 0.081011 0.103228 0.095859 0.112 Uiso 1 1 calc R U . . .
C28 C -0.2773(8) -0.2914(8) 0.2699(5) 0.058(2) Uani 1 1 d . . . . .
C29 C -0.2227(12) -0.4720(10) 0.3444(9) 0.102(4) Uani 1 1 d . . . . .
H29A H -0.151061 -0.475305 0.386470 0.123 Uiso 1 1 calc R U . . .
H29B H -0.311307 -0.474143 0.372276 0.123 Uiso 1 1 calc R U . . .
C30 C -0.2349(18) -0.5732(14) 0.2825(11) 0.169(8) Uani 1 1 d . . . . .
H30A H -0.261047 -0.654530 0.306911 0.254 Uiso 1 1 calc R U . . .
H30B H -0.305657 -0.567723 0.241260 0.254 Uiso 1 1 calc R U . . .
H30C H -0.146448 -0.568877 0.255363 0.254 Uiso 1 1 calc R U . . .


_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 C1 2.004(6) . ?
Au1 S1 2.291(2) . ?
S1 C28 1.717(9) . ?
S2 C28 1.641(8) . ?
N1 C1 1.327(8) . ?
N1 C4 1.443(8) . ?
N1 C2 1.487(8) . ?
N2 C1 1.329(7) . ?
N2 C16 1.433(8) . ?
N2 C3 1.476(7) . ?
O1 C28 1.333(10) . ?
O1 C29 1.543(12) . ?
C2 C3 1.528(9) . ?
C4 C5 1.393(10) . ?
C4 C9 1.405(10) . ?
C5 C6 1.407(11) . ?
C5 C10 1.495(11) . ?
C6 C7 1.375(13) . ?
C7 C8 1.371(13) . ?
C8 C9 1.388(10) . ?
C9 C13 1.508(11) . ?
C10 C12 1.513(12) . ?
C10 C11 1.539(12) . ?
C13 C15 1.512(12) . ?
C13 C14 1.523(13) . ?
C16 C17 1.392(9) . ?
C16 C21 1.399(9) . ?
C17 C18 1.407(9) . ?
C17 C25 1.509(9) . ?
C18 C19 1.378(11) . ?
C19 C20 1.377(11) . ?
C20 C21 1.390(10) . ?
C21 C22 1.515(10) . ?
C22 C24 1.516(11) . ?
C22 C23 1.533(11) . ?
C25 C27 1.521(10) . ?
C25 C26 1.528(10) . ?
C29 C30 1.369(17) . ?

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 176.31(17) . . ?
C28 S1 Au1 108.3(3) . . ?
C1 N1 C4 125.6(5) . . ?
C1 N1 C2 112.8(5) . . ?
C4 N1 C2 121.3(5) . . ?
C1 N2 C16 126.2(5) . . ?
C1 N2 C3 112.6(5) . . ?
C16 N2 C3 121.1(5) . . ?
C28 O1 C29 121.1(7) . . ?
N1 C1 N2 109.5(5) . . ?
N1 C1 Au1 125.3(4) . . ?
N2 C1 Au1 125.2(4) . . ?
N1 C2 C3 102.0(5) . . ?
N2 C3 C2 102.9(5) . . ?
C5 C4 C9 123.8(6) . . ?
C5 C4 N1 117.7(6) . . ?
C9 C4 N1 118.5(6) . . ?
C4 C5 C6 116.2(7) . . ?
C4 C5 C10 123.2(6) . . ?
C6 C5 C10 120.6(7) . . ?
C7 C6 C5 121.5(8) . . ?
C8 C7 C6 120.1(7) . . ?
C7 C8 C9 122.0(8) . . ?
C8 C9 C4 116.4(8) . . ?
C8 C9 C13 120.5(7) . . ?
C4 C9 C13 123.1(6) . . ?
C5 C10 C12 114.1(8) . . ?
C5 C10 C11 109.8(7) . . ?
C12 C10 C11 111.7(8) . . ?
C9 C13 C15 111.5(7) . . ?
C9 C13 C14 111.0(8) . . ?
C15 C13 C14 110.4(8) . . ?
C17 C16 C21 123.1(6) . . ?
C17 C16 N2 118.0(5) . . ?
C21 C16 N2 118.8(6) . . ?
C16 C17 C18 117.6(6) . . ?
C16 C17 C25 122.6(6) . . ?
C18 C17 C25 119.7(6) . . ?
C19 C18 C17 120.0(7) . . ?
C20 C19 C18 120.8(7) . . ?
C19 C20 C21 121.6(7) . . ?
C20 C21 C16 116.8(7) . . ?
C20 C21 C22 120.6(6) . . ?
C16 C21 C22 122.6(6) . . ?
C21 C22 C24 111.8(7) . . ?
C21 C22 C23 112.6(7) . . ?
C24 C22 C23 110.5(7) . . ?
C17 C25 C27 110.7(6) . . ?
C17 C25 C26 112.0(6) . . ?
C27 C25 C26 110.9(7) . . ?
O1 C28 S2 123.7(6) . . ?
O1 C28 S1 114.1(6) . . ?
S2 C28 S1 122.0(5) . . ?
C30 C29 O1 104.8(12) . . ?

_refine_diff_density_max         1.564
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.118



####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2311329'
loop_
_audit_author_name
_audit_author_address
'Oksana Danylyuk'
;Institute of Physical Chemistry of the Polish Academy of Sciences
Poland
;
_audit_update_record             
;
2024-10-30 deposited with the CCDC.	2024-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H49 Au N2 O S2'
_chemical_formula_sum            'C33 H49 Au N2 O S2'
_chemical_formula_weight         750.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.776(5)
_cell_length_b                   10.758(5)
_cell_length_c                   16.921(5)
_cell_angle_alpha                80.495(5)
_cell_angle_beta                 84.846(5)
_cell_angle_gamma                77.081(5)
_cell_volume                     1708.1(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    4996
_cell_measurement_theta_min      2.435
_cell_measurement_theta_max      27.214

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_F_000             760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    4.455
_shelx_estimated_absorpt_T_min   0.455
_shelx_estimated_absorpt_T_max   0.617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78234
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.297
_diffrn_reflns_number            23848
_diffrn_reflns_av_unetI/netI     0.1376
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.964
_diffrn_reflns_theta_max         30.229
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             23848
_reflns_number_gt                18416
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0429P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23848
_refine_ls_number_parameters     353
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1114
_refine_ls_wR_factor_gt          0.1079
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_restrained_S_all      0.972
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.47515(4) 0.04073(3) 0.74373(2) 0.01413(8) Uani 1 1 d . . . . .
S1 S 0.7159(2) 0.01901(19) 0.73995(13) 0.0173(4) Uani 1 1 d . . . . .
S2 S 0.9612(2) -0.1925(2) 0.78145(14) 0.0251(5) Uani 1 1 d . . . . .
N1 N 0.1866(7) 0.0968(6) 0.6810(4) 0.0126(15) Uani 1 1 d . . . . .
N2 N 0.1789(7) 0.0992(6) 0.8112(4) 0.0142(15) Uani 1 1 d . . . . .
O1 O 0.6944(6) -0.2167(5) 0.7883(3) 0.0190(13) Uani 1 1 d . . . . .
C1 C 0.2634(8) 0.0796(7) 0.7448(5) 0.0130(17) Uani 1 1 d . . . . .
C2 C 0.0335(8) 0.1470(8) 0.7022(5) 0.0144(18) Uani 1 1 d . . . . .
H2A H -0.026486 0.096959 0.682442 0.017 Uiso 1 1 calc R U . . .
H2B H 0.003289 0.239243 0.679822 0.017 Uiso 1 1 calc R U . . .
C3 C 0.0284(8) 0.1274(8) 0.7942(5) 0.0157(18) Uani 1 1 d . . . . .
H3A H -0.023499 0.206282 0.815292 0.019 Uiso 1 1 calc R U . . .
H3B H -0.015914 0.054383 0.817435 0.019 Uiso 1 1 calc R U . . .
C4 C 0.2422(8) 0.1009(8) 0.5997(4) 0.0162(18) Uani 1 1 d . . . . .
C5 C 0.2373(8) -0.0013(7) 0.5592(5) 0.0165(18) Uani 1 1 d . . . . .
C6 C 0.2917(9) 0.0055(8) 0.4806(5) 0.021(2) Uani 1 1 d . . . . .
H6 H 0.289751 -0.062484 0.451567 0.025 Uiso 1 1 calc R U . . .
C7 C 0.3490(9) 0.1081(8) 0.4428(5) 0.023(2) Uani 1 1 d . . . . .
H7 H 0.388996 0.108252 0.389513 0.027 Uiso 1 1 calc R U . . .
C8 C 0.3478(9) 0.2105(8) 0.4832(5) 0.022(2) Uani 1 1 d . . . . .
H8 H 0.384270 0.282109 0.456667 0.026 Uiso 1 1 calc R U . . .
C9 C 0.2937(8) 0.2097(7) 0.5621(5) 0.0161(18) Uani 1 1 d . . . . .
C10 C 0.1765(9) -0.1153(8) 0.6007(5) 0.022(2) Uani 1 1 d . . . . .
H10 H 0.099844 -0.082025 0.639901 0.026 Uiso 1 1 calc R U . . .
C11 C 0.2863(9) -0.2148(8) 0.6478(5) 0.027(2) Uani 1 1 d . . . . .
H11A H 0.244890 -0.287139 0.673936 0.041 Uiso 1 1 calc R U . . .
H11B H 0.365537 -0.246099 0.611366 0.041 Uiso 1 1 calc R U . . .
H11C H 0.319460 -0.175430 0.688663 0.041 Uiso 1 1 calc R U . . .
C12 C 0.1106(10) -0.1782(8) 0.5420(5) 0.030(2) Uani 1 1 d . . . . .
H12A H 0.039948 -0.112493 0.512065 0.045 Uiso 1 1 calc R U . . .
H12B H 0.184207 -0.216185 0.504479 0.045 Uiso 1 1 calc R U . . .
H12C H 0.066013 -0.245726 0.572374 0.045 Uiso 1 1 calc R U . . .
C13 C 0.2877(10) 0.3268(8) 0.6030(5) 0.025(2) Uani 1 1 d . . . . .
H13 H 0.254946 0.305918 0.660371 0.030 Uiso 1 1 calc R U . . .
C14 C 0.4338(10) 0.3598(9) 0.6013(6) 0.035(3) Uani 1 1 d . . . . .
H14A H 0.500298 0.284510 0.626495 0.053 Uiso 1 1 calc R U . . .
H14B H 0.466553 0.383564 0.545580 0.053 Uiso 1 1 calc R U . . .
H14C H 0.427202 0.432179 0.630814 0.053 Uiso 1 1 calc R U . . .
C15 C 0.1827(10) 0.4421(8) 0.5642(5) 0.037(3) Uani 1 1 d . . . . .
H15A H 0.180063 0.516587 0.591208 0.056 Uiso 1 1 calc R U . . .
H15B H 0.210981 0.462422 0.507361 0.056 Uiso 1 1 calc R U . . .
H15C H 0.089159 0.421743 0.569145 0.056 Uiso 1 1 calc R U . . .
C16 C 0.2269(8) 0.0924(8) 0.8901(4) 0.0172(19) Uani 1 1 d . . . . .
C17 C 0.2484(9) 0.2047(8) 0.9133(5) 0.0182(19) Uani 1 1 d . . . . .
C18 C 0.3017(9) 0.1938(8) 0.9880(5) 0.022(2) Uani 1 1 d . . . . .
H18 H 0.318853 0.268420 1.005226 0.027 Uiso 1 1 calc R U . . .
C19 C 0.3306(9) 0.0767(9) 1.0379(5) 0.026(2) Uani 1 1 d . . . . .
H19 H 0.369509 0.070967 1.088208 0.031 Uiso 1 1 calc R U . . .
C20 C 0.3027(8) -0.0321(8) 1.0147(5) 0.020(2) Uani 1 1 d . . . . .
H20 H 0.319227 -0.111271 1.050401 0.024 Uiso 1 1 calc R U . . .
C21 C 0.2509(8) -0.0279(8) 0.9402(5) 0.0179(19) Uani 1 1 d . . . . .
C22 C 0.2209(8) -0.1474(7) 0.9157(5) 0.0168(18) Uani 1 1 d . . . . .
H22 H 0.181697 -0.122624 0.861359 0.020 Uiso 1 1 calc R U . . .
C23 C 0.1101(9) -0.1997(8) 0.9736(5) 0.027(2) Uani 1 1 d . . . . .
H23A H 0.092422 -0.277134 0.956479 0.040 Uiso 1 1 calc R U . . .
H23B H 0.144377 -0.221533 1.027898 0.040 Uiso 1 1 calc R U . . .
H23C H 0.022694 -0.133951 0.973438 0.040 Uiso 1 1 calc R U . . .
C24 C 0.3559(9) -0.2509(8) 0.9091(5) 0.030(2) Uani 1 1 d . . . . .
H24A H 0.333377 -0.327192 0.893097 0.045 Uiso 1 1 calc R U . . .
H24B H 0.422054 -0.216977 0.868787 0.045 Uiso 1 1 calc R U . . .
H24C H 0.398614 -0.274692 0.961184 0.045 Uiso 1 1 calc R U . . .
C25 C 0.2176(9) 0.3348(8) 0.8597(5) 0.026(2) Uani 1 1 d . . . . .
H25 H 0.165109 0.325887 0.813632 0.031 Uiso 1 1 calc R U . . .
C26 C 0.1251(9) 0.4403(8) 0.9046(5) 0.030(2) Uani 1 1 d . . . . .
H26A H 0.107489 0.522491 0.868265 0.046 Uiso 1 1 calc R U . . .
H26B H 0.035472 0.415966 0.923053 0.046 Uiso 1 1 calc R U . . .
H26C H 0.173612 0.449377 0.950846 0.046 Uiso 1 1 calc R U . . .
C27 C 0.3543(10) 0.3768(8) 0.8256(6) 0.034(2) Uani 1 1 d . . . . .
H27A H 0.331408 0.460652 0.791401 0.050 Uiso 1 1 calc R U . . .
H27B H 0.408934 0.383705 0.869897 0.050 Uiso 1 1 calc R U . . .
H27C H 0.409551 0.312625 0.793872 0.050 Uiso 1 1 calc R U . . .
C28 C 0.7918(8) -0.1425(8) 0.7718(5) 0.0161(19) Uani 1 1 d . . . . .
C29 C 0.7364(9) -0.3517(7) 0.8236(5) 0.023(2) Uani 1 1 d . . . . .
H29A H 0.672926 -0.369518 0.871103 0.028 Uiso 1 1 calc R U . . .
H29B H 0.832906 -0.367778 0.842008 0.028 Uiso 1 1 calc R U . . .
C30 C 0.7321(9) -0.4449(8) 0.7641(5) 0.021(2) Uani 1 1 d . . . . .
C31 C 0.7473(10) -0.5793(8) 0.8154(6) 0.037(3) Uani 1 1 d . . . . .
H31A H 0.837697 -0.602159 0.840756 0.055 Uiso 1 1 calc R U . . .
H31B H 0.670711 -0.577667 0.857038 0.055 Uiso 1 1 calc R U . . .
H31C H 0.743281 -0.643283 0.781177 0.055 Uiso 1 1 calc R U . . .
C32 C 0.5943(9) -0.4096(8) 0.7253(5) 0.028(2) Uani 1 1 d . . . . .
H32A H 0.517757 -0.411392 0.766753 0.042 Uiso 1 1 calc R U . . .
H32B H 0.583214 -0.322740 0.694499 0.042 Uiso 1 1 calc R U . . .
H32C H 0.591728 -0.471473 0.689250 0.042 Uiso 1 1 calc R U . . .
C33 C 0.8542(9) -0.4430(9) 0.7008(5) 0.033(2) Uani 1 1 d . . . . .
H33A H 0.943320 -0.466423 0.727378 0.049 Uiso 1 1 calc R U . . .
H33B H 0.852925 -0.505086 0.664605 0.049 Uiso 1 1 calc R U . . .
H33C H 0.844410 -0.356353 0.669854 0.049 Uiso 1 1 calc R U . . .


_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 C1 2.017(8) . ?
Au1 S1 2.308(2) . ?
S1 C28 1.745(8) . ?
S2 C28 1.636(8) . ?
N1 C1 1.335(10) . ?
N1 C4 1.431(9) . ?
N1 C2 1.506(9) . ?
N2 C1 1.350(10) . ?
N2 C16 1.440(9) . ?
N2 C3 1.479(9) . ?
O1 C28 1.357(9) . ?
O1 C29 1.458(9) . ?
C2 C3 1.534(10) . ?
C4 C5 1.399(10) . ?
C4 C9 1.410(10) . ?
C5 C6 1.385(11) . ?
C5 C10 1.522(11) . ?
C6 C7 1.386(11) . ?
C7 C8 1.387(11) . ?
C8 C9 1.391(10) . ?
C9 C13 1.521(11) . ?
C10 C11 1.514(11) . ?
C10 C12 1.545(11) . ?
C13 C15 1.519(12) . ?
C13 C14 1.543(12) . ?
C16 C17 1.395(11) . ?
C16 C21 1.410(11) . ?
C17 C18 1.387(11) . ?
C17 C25 1.521(11) . ?
C18 C19 1.384(11) . ?
C19 C20 1.383(11) . ?
C20 C21 1.390(11) . ?
C21 C22 1.509(10) . ?
C22 C24 1.533(11) . ?
C22 C23 1.533(10) . ?
C25 C27 1.538(11) . ?
C25 C26 1.544(11) . ?
C29 C30 1.543(11) . ?
C30 C32 1.495(11) . ?
C30 C33 1.531(11) . ?
C30 C31 1.542(11) . ?

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 174.1(2) . . ?
C28 S1 Au1 108.4(3) . . ?
C1 N1 C4 124.9(7) . . ?
C1 N1 C2 111.0(6) . . ?
C4 N1 C2 122.2(6) . . ?
C1 N2 C16 124.9(7) . . ?
C1 N2 C3 112.1(6) . . ?
C16 N2 C3 123.0(6) . . ?
C28 O1 C29 119.9(6) . . ?
N1 C1 N2 110.2(6) . . ?
N1 C1 Au1 126.0(6) . . ?
N2 C1 Au1 123.8(6) . . ?
N1 C2 C3 102.4(6) . . ?
N2 C3 C2 102.5(6) . . ?
C5 C4 C9 122.5(7) . . ?
C5 C4 N1 118.3(7) . . ?
C9 C4 N1 119.1(7) . . ?
C6 C5 C4 117.0(7) . . ?
C6 C5 C10 121.9(7) . . ?
C4 C5 C10 121.1(7) . . ?
C5 C6 C7 122.2(8) . . ?
C6 C7 C8 119.7(8) . . ?
C7 C8 C9 120.8(8) . . ?
C8 C9 C4 117.8(7) . . ?
C8 C9 C13 119.2(7) . . ?
C4 C9 C13 123.0(7) . . ?
C11 C10 C5 110.9(7) . . ?
C11 C10 C12 110.6(7) . . ?
C5 C10 C12 113.0(7) . . ?
C15 C13 C9 110.5(7) . . ?
C15 C13 C14 110.4(7) . . ?
C9 C13 C14 111.6(7) . . ?
C17 C16 C21 122.9(7) . . ?
C17 C16 N2 118.6(7) . . ?
C21 C16 N2 118.4(7) . . ?
C18 C17 C16 117.3(8) . . ?
C18 C17 C25 120.3(8) . . ?
C16 C17 C25 122.4(7) . . ?
C19 C18 C17 121.4(8) . . ?
C20 C19 C18 120.0(8) . . ?
C19 C20 C21 121.4(8) . . ?
C20 C21 C16 116.9(8) . . ?
C20 C21 C22 120.8(7) . . ?
C16 C21 C22 122.3(7) . . ?
C21 C22 C24 111.2(7) . . ?
C21 C22 C23 110.9(7) . . ?
C24 C22 C23 111.2(7) . . ?
C17 C25 C27 111.2(8) . . ?
C17 C25 C26 111.8(7) . . ?
C27 C25 C26 109.7(7) . . ?
O1 C28 S2 125.8(6) . . ?
O1 C28 S1 112.1(6) . . ?
S2 C28 S1 122.1(5) . . ?
O1 C29 C30 112.6(6) . . ?
C32 C30 C33 110.8(7) . . ?
C32 C30 C31 109.7(7) . . ?
C33 C30 C31 110.6(7) . . ?
C32 C30 C29 110.4(7) . . ?
C33 C30 C29 110.1(7) . . ?
C31 C30 C29 105.3(7) . . ?

_refine_diff_density_max         2.634
_refine_diff_density_min         -2.596
_refine_diff_density_rms         0.193



####################################################################### 
# 
# 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_shelx_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2311331'
loop_
_audit_author_name
_audit_author_address
'Oksana Danylyuk'
;Institute of Physical Chemistry of the Polish Academy of Sciences
Poland
;
_audit_update_record             
;
2024-10-30 deposited with the CCDC.	2024-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H31 Au Br N3 S2'
_chemical_formula_sum            'C30 H31 Au Br N3 S2'
_chemical_formula_weight         774.57

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'
Br Br -0.2901 2.4595 '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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.7451(1)
_cell_length_b                   13.8159(1)
_cell_length_c                   23.7678(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.404(1)
_cell_angle_gamma                90
_cell_volume                     2853.74(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    19967
_cell_measurement_theta_min      2.755
_cell_measurement_theta_max      30.098

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_F_000             1512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    6.726
_shelx_estimated_absorpt_T_min   0.307
_shelx_estimated_absorpt_T_max   0.583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.52872
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2974
_diffrn_reflns_number            44942
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.269
_diffrn_reflns_theta_max         30.178
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7851
_reflns_number_gt                6854
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0240P)²+8.7498P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7851
_refine_ls_number_parameters     340
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0694
_refine_ls_wR_factor_gt          0.0658
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.62858(2) 0.90932(2) 0.16875(2) 0.01956(4) Uani 1 1 d . . . . .
Br1 Br -0.08070(6) 0.31736(3) 0.07861(2) 0.04312(12) Uani 1 1 d . . . . .
S1 S 0.41135(12) 0.83943(8) 0.19791(5) 0.0350(2) Uani 1 1 d . . . . .
S2 S 0.41252(13) 0.75164(8) 0.08371(4) 0.0339(2) Uani 1 1 d . . . . .
N1 N 0.9274(3) 1.0115(3) 0.19259(13) 0.0250(7) Uani 1 1 d . . . . .
N2 N 0.8912(4) 0.9649(3) 0.10511(13) 0.0259(7) Uani 1 1 d . . . . .
N3 N 0.2650(3) 0.6761(2) 0.16667(13) 0.0231(6) Uani 1 1 d . . . . .
C1 C 0.8300(4) 0.9676(3) 0.15374(15) 0.0206(7) Uani 1 1 d . . . . .
C2 C 1.0691(5) 1.0451(4) 0.17021(17) 0.0338(10) Uani 1 1 d . . . . .
H2A H 1.161848 1.016110 0.191313 0.041 Uiso 1 1 calc R U . . .
H2B H 1.077751 1.116550 0.171858 0.041 Uiso 1 1 calc R U . . .
C3 C 1.0462(5) 1.0092(4) 0.10905(17) 0.0356(10) Uani 1 1 d . . . . .
H3A H 1.049314 1.063368 0.081953 0.043 Uiso 1 1 calc R U . . .
H3B H 1.125337 0.960820 0.101911 0.043 Uiso 1 1 calc R U . . .
C4 C 0.8166(4) 0.9299(3) 0.05233(15) 0.0221(7) Uani 1 1 d . . . . .
C5 C 0.7309(4) 0.9944(3) 0.01680(16) 0.0234(7) Uani 1 1 d . . . . .
C6 C 0.6581(4) 0.9593(3) -0.03442(16) 0.0260(8) Uani 1 1 d . . . . .
H6 H 0.596822 1.002062 -0.058831 0.031 Uiso 1 1 calc R U . . .
C7 C 0.6730(4) 0.8635(3) -0.05052(16) 0.0297(9) Uani 1 1 d . . . . .
C8 C 0.7617(5) 0.8018(3) -0.01386(18) 0.0315(9) Uani 1 1 d . . . . .
H8 H 0.771602 0.735849 -0.024261 0.038 Uiso 1 1 calc R U . . .
C9 C 0.8365(4) 0.8337(3) 0.03762(17) 0.0270(8) Uani 1 1 d . . . . .
C10 C 0.7217(5) 1.1001(3) 0.0323(2) 0.0348(10) Uani 1 1 d . . . . .
H10A H 0.710445 1.105961 0.072715 0.052 Uiso 1 1 calc R U . . .
H10B H 0.632748 1.129727 0.010065 0.052 Uiso 1 1 calc R U . . .
H10C H 0.815936 1.133096 0.024158 0.052 Uiso 1 1 calc R U . . .
C11 C 0.5978(6) 0.8276(4) -0.10678(19) 0.0474(13) Uani 1 1 d . . . . .
H11A H 0.675518 0.797371 -0.127771 0.071 Uiso 1 1 calc R U . . .
H11B H 0.550538 0.882121 -0.128615 0.071 Uiso 1 1 calc R U . . .
H11C H 0.518517 0.779879 -0.100529 0.071 Uiso 1 1 calc R U . . .
C12 C 0.9397(6) 0.7668(4) 0.0751(2) 0.0449(12) Uani 1 1 d . . . . .
H12A H 1.045627 0.791011 0.078193 0.067 Uiso 1 1 calc R U . . .
H12B H 0.935898 0.701739 0.058491 0.067 Uiso 1 1 calc R U . . .
H12C H 0.904537 0.764147 0.112756 0.067 Uiso 1 1 calc R U . . .
C13 C 0.9043(4) 1.0230(3) 0.25138(15) 0.0239(8) Uani 1 1 d . . . . .
C14 C 0.9604(4) 0.9523(3) 0.28991(17) 0.0284(8) Uani 1 1 d . . . . .
C15 C 0.9348(5) 0.9642(3) 0.34625(17) 0.0325(9) Uani 1 1 d . . . . .
H15 H 0.970956 0.916120 0.373039 0.039 Uiso 1 1 calc R U . . .
C16 C 0.8578(5) 1.0443(4) 0.36452(17) 0.0349(10) Uani 1 1 d . . . . .
C17 C 0.8061(5) 1.1141(3) 0.32500(19) 0.0345(10) Uani 1 1 d . . . . .
H17 H 0.754370 1.169514 0.337089 0.041 Uiso 1 1 calc R U . . .
C18 C 0.8279(4) 1.1052(3) 0.26791(17) 0.0284(8) Uani 1 1 d . . . . .
C19 C 1.0483(5) 0.8668(3) 0.2717(2) 0.0383(10) Uani 1 1 d . . . . .
H19A H 1.000575 0.843679 0.234922 0.057 Uiso 1 1 calc R U . . .
H19B H 1.046693 0.814960 0.299827 0.057 Uiso 1 1 calc R U . . .
H19C H 1.154953 0.885788 0.268611 0.057 Uiso 1 1 calc R U . . .
C20 C 0.8325(6) 1.0542(5) 0.4263(2) 0.0500(13) Uani 1 1 d . . . . .
H20A H 0.875114 1.115965 0.440972 0.075 Uiso 1 1 calc R U . . .
H20B H 0.884000 1.000826 0.447943 0.075 Uiso 1 1 calc R U . . .
H20C H 0.721964 1.052196 0.429816 0.075 Uiso 1 1 calc R U . . .
C21 C 0.7693(5) 1.1813(4) 0.2260(2) 0.0410(11) Uani 1 1 d . . . . .
H21A H 0.854223 1.204879 0.206068 0.061 Uiso 1 1 calc R U . . .
H21B H 0.726386 1.235244 0.245957 0.061 Uiso 1 1 calc R U . . .
H21C H 0.689110 1.153604 0.198648 0.061 Uiso 1 1 calc R U . . .
C22 C 0.3591(4) 0.7489(3) 0.14813(17) 0.0243(8) Uani 1 1 d . . . . .
C23 C 0.1978(4) 0.5947(3) 0.13734(16) 0.0222(7) Uani 1 1 d . . . . .
C24 C 0.2062(4) 0.5598(3) 0.08275(15) 0.0234(7) Uani 1 1 d . . . . .
H24 H 0.265800 0.592134 0.057440 0.028 Uiso 1 1 calc R U . . .
C25 C 0.1237(5) 0.4753(3) 0.06641(18) 0.0309(9) Uani 1 1 d . . . . .
H25 H 0.128489 0.449280 0.029642 0.037 Uiso 1 1 calc R U . . .
C26 C 0.0348(5) 0.4290(3) 0.10366(19) 0.0310(9) Uani 1 1 d . . . . .
C27 C 0.0250(5) 0.4631(3) 0.15732(17) 0.0290(8) Uani 1 1 d . . . . .
H27 H -0.035591 0.430503 0.182176 0.035 Uiso 1 1 calc R U . . .
C28 C 0.1069(4) 0.5472(3) 0.17455(16) 0.0255(8) Uani 1 1 d . . . . .
C29 C 0.1200(5) 0.5996(3) 0.22577(18) 0.0290(8) Uani 1 1 d . . . . .
H29 H 0.070346 0.584142 0.258183 0.035 Uiso 1 1 calc R U . . .
C30 C 0.2145(4) 0.6753(3) 0.22107(15) 0.0251(8) Uani 1 1 d . . . . .
H30 H 0.243056 0.721314 0.250031 0.030 Uiso 1 1 calc R U . . .


_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 C1 2.005(4) . ?
Au1 S1 2.3055(10) . ?
Br1 C26 1.903(4) . ?
S1 C22 1.748(4) . ?
S2 C22 1.650(4) . ?
N1 C1 1.330(4) . ?
N1 C13 1.443(5) . ?
N1 C2 1.477(5) . ?
N2 C1 1.327(5) . ?
N2 C4 1.432(5) . ?
N2 C3 1.480(5) . ?
N3 C22 1.402(5) . ?
N3 C30 1.412(5) . ?
N3 C23 1.415(5) . ?
C2 C3 1.528(6) . ?
C4 C5 1.388(5) . ?
C4 C9 1.391(5) . ?
C5 C6 1.396(5) . ?
C5 C10 1.510(5) . ?
C6 C7 1.389(6) . ?
C7 C8 1.392(6) . ?
C7 C11 1.507(6) . ?
C8 C9 1.393(6) . ?
C9 C12 1.511(6) . ?
C13 C14 1.390(6) . ?
C13 C18 1.396(6) . ?
C14 C15 1.392(6) . ?
C14 C19 1.499(6) . ?
C15 C16 1.389(7) . ?
C16 C17 1.386(7) . ?
C16 C20 1.515(6) . ?
C17 C18 1.397(6) . ?
C18 C21 1.498(6) . ?
C23 C24 1.394(5) . ?
C23 C28 1.415(5) . ?
C24 C25 1.405(6) . ?
C25 C26 1.397(6) . ?
C26 C27 1.371(6) . ?
C27 C28 1.402(6) . ?
C28 C29 1.411(6) . ?
C29 C30 1.344(6) . ?

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 172.56(10) . . ?
C22 S1 Au1 104.97(13) . . ?
C1 N1 C13 125.1(3) . . ?
C1 N1 C2 113.0(3) . . ?
C13 N1 C2 121.8(3) . . ?
C1 N2 C4 125.7(3) . . ?
C1 N2 C3 112.9(3) . . ?
C4 N2 C3 121.3(3) . . ?
C22 N3 C30 123.2(3) . . ?
C22 N3 C23 129.9(3) . . ?
C30 N3 C23 106.8(3) . . ?
N2 C1 N1 109.2(3) . . ?
N2 C1 Au1 126.3(3) . . ?
N1 C1 Au1 124.5(3) . . ?
N1 C2 C3 102.4(3) . . ?
N2 C3 C2 102.5(3) . . ?
C5 C4 C9 122.3(3) . . ?
C5 C4 N2 118.6(3) . . ?
C9 C4 N2 119.0(3) . . ?
C4 C5 C6 118.1(4) . . ?
C4 C5 C10 120.8(4) . . ?
C6 C5 C10 121.1(4) . . ?
C7 C6 C5 121.6(4) . . ?
C6 C7 C8 118.4(4) . . ?
C6 C7 C11 120.9(4) . . ?
C8 C7 C11 120.7(4) . . ?
C7 C8 C9 122.0(4) . . ?
C4 C9 C8 117.7(4) . . ?
C4 C9 C12 121.4(4) . . ?
C8 C9 C12 121.0(4) . . ?
C14 C13 C18 122.1(4) . . ?
C14 C13 N1 118.9(4) . . ?
C18 C13 N1 119.0(4) . . ?
C13 C14 C15 117.9(4) . . ?
C13 C14 C19 121.2(4) . . ?
C15 C14 C19 120.9(4) . . ?
C16 C15 C14 122.0(4) . . ?
C17 C16 C15 118.4(4) . . ?
C17 C16 C20 121.5(5) . . ?
C15 C16 C20 120.2(4) . . ?
C16 C17 C18 121.8(4) . . ?
C13 C18 C17 117.8(4) . . ?
C13 C18 C21 121.5(4) . . ?
C17 C18 C21 120.7(4) . . ?
N3 C22 S2 123.0(3) . . ?
N3 C22 S1 114.8(3) . . ?
S2 C22 S1 122.1(2) . . ?
C24 C23 C28 120.9(4) . . ?
C24 C23 N3 132.1(3) . . ?
C28 C23 N3 107.0(3) . . ?
C23 C24 C25 117.8(4) . . ?
C26 C25 C24 120.7(4) . . ?
C27 C26 C25 122.0(4) . . ?
C27 C26 Br1 118.9(3) . . ?
C25 C26 Br1 119.1(3) . . ?
C26 C27 C28 118.3(4) . . ?
C27 C28 C29 131.9(4) . . ?
C27 C28 C23 120.4(4) . . ?
C29 C28 C23 107.7(4) . . ?
C30 C29 C28 108.6(4) . . ?
C29 C30 N3 109.9(3) . . ?

_refine_diff_density_max         1.873
_refine_diff_density_min         -1.428
_refine_diff_density_rms         0.130



####################################################################### 
# 
# 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_shelx_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 2311332'
loop_
_audit_author_name
_audit_author_address
'Oksana Danylyuk'
;Institute of Physical Chemistry of the Polish Academy of Sciences
Poland
;
_audit_update_record             
;
2024-10-30 deposited with the CCDC.	2024-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C36 H43 Au Br N3 S2, 0.5(C H2 Cl2), 0.5(C H Cl3)'
_chemical_formula_sum            'C37 H44.50 Au Br Cl2.50 N3 S2'
_chemical_formula_weight         960.87

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   24.7221(4)
_cell_length_b                   14.5417(2)
_cell_length_c                   24.1478(4)
_cell_angle_alpha                90
_cell_angle_beta                 113.020(2)
_cell_angle_gamma                90
_cell_volume                     7989.9(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    26572
_cell_measurement_theta_min      2.6940
_cell_measurement_theta_max      29.4590

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_F_000             3808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.075
_exptl_absorpt_coefficient_mu    4.983
_shelx_estimated_absorpt_T_min   0.346
_shelx_estimated_absorpt_T_max   0.706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.27708
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.66a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2974
_diffrn_reflns_number            53485
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.700
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8154
_reflns_number_gt                6794
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       'CrysAlisPro 1.171.42.66a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.66a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.66a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;The unit cell contains disordered solvent molecules which have been treated 
as a diffuse contribution to the overall scattering without specific atom 
positions by SQUEEZE/PLATON. The crystals have been obtained from the solvent
mixture comprising  chloroform, dichloromethane and n-pentane. The atomistic
solvent disorder model was not satisfactory. The number of electrons recovered
from the solvent accessible voids in the unit cell amounts to 402 electrons,
corresponding to app. 50 electrons per formula unit, where 42 electrons are
expected for the full occupancy of either dichloromethane or n-pentane, while
58 electrons are expected for the full occupancy of chloroform. It can be deduced
that probable disorder model is 50% of either dichloromethane or n-pentane
and 50% of chloroform at the solvent site, such model implies 50 electrons at
the solvent site. The contribution of disordered solvent
(assumed model as 50% CH2Cl2/ 50% CHCl3) removed by the SQUEEZE have been
included in the overall formula, formula weight, density, F(000), etc in CIF file.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0429P)²+15.4592P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8154
_refine_ls_number_parameters     396
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0837
_refine_ls_wR_factor_gt          0.0776
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Br1 Br -0.22533(2) 0.76737(4) -0.10503(2) 0.04325(14) Uani 1 1 d . . . . .
Au1 Au 0.03838(2) 0.98263(2) 0.26691(2) 0.02020(6) Uani 1 1 d . . . . .
S1 S -0.00673(5) 0.90193(8) 0.17904(5) 0.0296(3) Uani 1 1 d . . . . .
S2 S 0.09017(5) 1.00342(9) 0.16134(6) 0.0337(3) Uani 1 1 d . . . . .
N1 N 0.05157(14) 1.0670(2) 0.38486(15) 0.0208(7) Uani 1 1 d . . . . .
N2 N 0.12111(13) 1.1090(2) 0.35644(15) 0.0192(7) Uani 1 1 d . . . . .
N3 N 0.00452(15) 0.9140(2) 0.07500(15) 0.0237(8) Uani 1 1 d . . . . .
C1 C 0.07272(17) 1.0576(3) 0.34189(18) 0.0200(8) Uani 1 1 d . . . . .
C2 C 0.08320(18) 1.1373(3) 0.42944(19) 0.0260(9) Uani 1 1 d . . . . .
H2A H 0.094069 1.114322 0.471006 0.031 Uiso 1 1 calc R U . . .
H2B H 0.059568 1.194045 0.423911 0.031 Uiso 1 1 calc R U . . .
C3 C 0.13781(18) 1.1537(3) 0.41529(19) 0.0272(10) Uani 1 1 d . . . . .
H3A H 0.145259 1.220149 0.412901 0.033 Uiso 1 1 calc R U . . .
H3B H 0.173131 1.124661 0.445811 0.033 Uiso 1 1 calc R U . . .
C4 C -0.00116(18) 1.0225(3) 0.38322(19) 0.0213(9) Uani 1 1 d . . . . .
C5 C 0.00572(19) 0.9434(3) 0.41837(19) 0.0258(9) Uani 1 1 d . . . . .
C6 C -0.0454(2) 0.9009(3) 0.4170(2) 0.0296(10) Uani 1 1 d . . . . .
H6 H -0.042426 0.847591 0.440700 0.036 Uiso 1 1 calc R U . . .
C7 C -0.1004(2) 0.9352(3) 0.3816(2) 0.0341(11) Uani 1 1 d . . . . .
H7 H -0.134717 0.904484 0.380659 0.041 Uiso 1 1 calc R U . . .
C8 C -0.1057(2) 1.0136(3) 0.3477(2) 0.0314(11) Uani 1 1 d . . . . .
H8 H -0.143751 1.036321 0.323658 0.038 Uiso 1 1 calc R U . . .
C9 C -0.05588(18) 1.0603(3) 0.3480(2) 0.0265(9) Uani 1 1 d . . . . .
C10 C -0.06378(19) 1.1480(3) 0.3119(2) 0.0307(10) Uani 1 1 d . . . . .
H10 H -0.023754 1.173105 0.319927 0.037 Uiso 1 1 calc R U . . .
C11 C -0.0972(2) 1.2210(3) 0.3312(2) 0.0420(12) Uani 1 1 d . . . . .
H11A H -0.137230 1.199260 0.322510 0.063 Uiso 1 1 calc R U . . .
H11B H -0.098881 1.277987 0.308902 0.063 Uiso 1 1 calc R U . . .
H11C H -0.077033 1.232578 0.374398 0.063 Uiso 1 1 calc R U . . .
C12 C -0.0942(2) 1.1307(4) 0.2442(2) 0.0411(12) Uani 1 1 d . . . . .
H12A H -0.070850 1.087147 0.231703 0.062 Uiso 1 1 calc R U . . .
H12B H -0.097728 1.188813 0.222491 0.062 Uiso 1 1 calc R U . . .
H12C H -0.133394 1.105037 0.235000 0.062 Uiso 1 1 calc R U . . .
C13 C 0.06601(19) 0.9040(3) 0.4546(2) 0.0284(10) Uani 1 1 d . . . . .
H13 H 0.094939 0.955638 0.464145 0.034 Uiso 1 1 calc R U . . .
C14 C 0.0831(2) 0.8331(3) 0.4167(2) 0.0380(12) Uani 1 1 d . . . . .
H14A H 0.055057 0.781965 0.406081 0.057 Uiso 1 1 calc R U . . .
H14B H 0.122704 0.809782 0.440132 0.057 Uiso 1 1 calc R U . . .
H14C H 0.082387 0.862547 0.379954 0.057 Uiso 1 1 calc R U . . .
C15 C 0.0708(2) 0.8615(3) 0.5138(2) 0.0371(11) Uani 1 1 d . . . . .
H15A H 0.059188 0.906916 0.537055 0.056 Uiso 1 1 calc R U . . .
H15B H 0.111530 0.842427 0.536764 0.056 Uiso 1 1 calc R U . . .
H15C H 0.044912 0.807859 0.505790 0.056 Uiso 1 1 calc R U . . .
C16 C 0.15674(16) 1.1121(3) 0.32148(18) 0.0196(8) Uani 1 1 d . . . . .
C17 C 0.14819(16) 1.1850(3) 0.28147(18) 0.0205(8) Uani 1 1 d . . . . .
C18 C 0.18193(17) 1.1862(3) 0.24657(18) 0.0225(9) Uani 1 1 d . . . . .
H18 H 0.177170 1.235005 0.218883 0.027 Uiso 1 1 calc R U . . .
C19 C 0.22204(17) 1.1174(3) 0.25187(19) 0.0258(9) Uani 1 1 d . . . . .
H19 H 0.244459 1.118939 0.227674 0.031 Uiso 1 1 calc R U . . .
C20 C 0.22981(18) 1.0462(3) 0.2922(2) 0.0267(9) Uani 1 1 d . . . . .
H20 H 0.257782 0.999544 0.295370 0.032 Uiso 1 1 calc R U . . .
C21 C 0.19767(17) 1.0411(3) 0.3283(2) 0.0233(9) Uani 1 1 d . . . . .
C22 C 0.10206(18) 1.2587(3) 0.2731(2) 0.0247(9) Uani 1 1 d . . . . .
H22 H 0.088625 1.252622 0.306961 0.030 Uiso 1 1 calc R U . . .
C23 C 0.1268(2) 1.3558(3) 0.2758(2) 0.0350(11) Uani 1 1 d . . . . .
H23A H 0.159403 1.365125 0.314754 0.052 Uiso 1 1 calc R U . . .
H23B H 0.095817 1.400983 0.270964 0.052 Uiso 1 1 calc R U . . .
H23C H 0.140917 1.363613 0.243417 0.052 Uiso 1 1 calc R U . . .
C24 C 0.04858(19) 1.2431(3) 0.2144(2) 0.0360(11) Uani 1 1 d . . . . .
H24A H 0.060337 1.248895 0.180246 0.054 Uiso 1 1 calc R U . . .
H24B H 0.018374 1.288958 0.210844 0.054 Uiso 1 1 calc R U . . .
H24C H 0.032792 1.181295 0.214619 0.054 Uiso 1 1 calc R U . . .
C25 C 0.2687(2) 0.9679(4) 0.4227(3) 0.0542(16) Uani 1 1 d . . . . .
H25A H 0.298242 0.958195 0.405594 0.081 Uiso 1 1 calc R U . . .
H25B H 0.272678 0.920047 0.452666 0.081 Uiso 1 1 calc R U . . .
H25C H 0.274630 1.028419 0.442061 0.081 Uiso 1 1 calc R U . . .
C26 C 0.2069(2) 0.9632(3) 0.3723(2) 0.0326(11) Uani 1 1 d . . . . .
H26 H 0.177655 0.970522 0.391276 0.039 Uiso 1 1 calc R U . . .
C27 C 0.1959(3) 0.8701(4) 0.3406(3) 0.0556(16) Uani 1 1 d . . . . .
H27A H 0.156068 0.868775 0.309230 0.083 Uiso 1 1 calc R U . . .
H27B H 0.200011 0.821195 0.369911 0.083 Uiso 1 1 calc R U . . .
H27C H 0.224543 0.860599 0.322333 0.083 Uiso 1 1 calc R U . . .
C28 C 0.02938(18) 0.9415(3) 0.13550(18) 0.0244(9) Uani 1 1 d . . . . .
C29 C 0.03738(19) 0.9072(3) 0.03913(19) 0.0268(9) Uani 1 1 d . . . . .
H29 H 0.077590 0.923774 0.051614 0.032 Uiso 1 1 calc R U . . .
C30 C 0.00358(19) 0.8738(3) -0.0156(2) 0.0271(9) Uani 1 1 d . . . . .
H30 H 0.015876 0.862518 -0.047664 0.033 Uiso 1 1 calc R U . . .
C31 C -0.05500(19) 0.8582(3) -0.01694(19) 0.0247(9) Uani 1 1 d . . . . .
C32 C -0.05346(18) 0.8853(3) 0.03945(19) 0.0247(9) Uani 1 1 d . . . . .
C33 C -0.1060(2) 0.8241(3) -0.0612(2) 0.0299(10) Uani 1 1 d . . . . .
H33 H -0.106941 0.804456 -0.099024 0.036 Uiso 1 1 calc R U . . .
C34 C -0.15525(19) 0.8201(3) -0.0479(2) 0.0323(11) Uani 1 1 d . . . . .
C35 C -0.1559(2) 0.8535(3) 0.0060(2) 0.0338(11) Uani 1 1 d . . . . .
H35 H -0.191591 0.853708 0.012039 0.041 Uiso 1 1 calc R U . . .
C36 C -0.10479(19) 0.8866(3) 0.0508(2) 0.0307(10) Uani 1 1 d . . . . .
H36 H -0.104702 0.909085 0.087809 0.037 Uiso 1 1 calc R U . . .


_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
Br1 C34 1.903(4) . ?
Au1 C1 1.997(4) . ?
Au1 S1 2.2961(11) . ?
S1 C28 1.723(4) . ?
S2 C28 1.651(4) . ?
N1 C1 1.339(5) . ?
N1 C4 1.442(5) . ?
N1 C2 1.468(5) . ?
N2 C1 1.335(5) . ?
N2 C16 1.439(5) . ?
N2 C3 1.468(5) . ?
N3 C29 1.404(5) . ?
N3 C28 1.404(5) . ?
N3 C32 1.415(5) . ?
C2 C3 1.535(5) . ?
C4 C9 1.398(6) . ?
C4 C5 1.399(6) . ?
C5 C6 1.396(6) . ?
C5 C13 1.515(6) . ?
C6 C7 1.386(7) . ?
C7 C8 1.380(7) . ?
C8 C9 1.404(6) . ?
C9 C10 1.514(6) . ?
C10 C11 1.524(6) . ?
C10 C12 1.531(6) . ?
C13 C15 1.519(6) . ?
C13 C14 1.542(6) . ?
C16 C17 1.395(6) . ?
C16 C21 1.409(6) . ?
C17 C18 1.399(5) . ?
C17 C22 1.519(6) . ?
C18 C19 1.379(6) . ?
C19 C20 1.383(6) . ?
C20 C21 1.392(6) . ?
C21 C26 1.509(6) . ?
C22 C24 1.530(6) . ?
C22 C23 1.530(6) . ?
C25 C26 1.539(7) . ?
C26 C27 1.527(7) . ?
C29 C30 1.348(6) . ?
C30 C31 1.454(6) . ?
C31 C33 1.387(6) . ?
C31 C32 1.404(6) . ?
C32 C36 1.400(6) . ?
C33 C34 1.375(6) . ?
C34 C35 1.395(6) . ?
C35 C36 1.389(6) . ?

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 176.21(11) . . ?
C28 S1 Au1 102.29(15) . . ?
C1 N1 C4 123.8(3) . . ?
C1 N1 C2 112.4(3) . . ?
C4 N1 C2 123.3(3) . . ?
C1 N2 C16 123.6(3) . . ?
C1 N2 C3 112.7(3) . . ?
C16 N2 C3 123.3(3) . . ?
C29 N3 C28 122.6(3) . . ?
C29 N3 C32 107.4(3) . . ?
C28 N3 C32 130.0(3) . . ?
N2 C1 N1 108.7(3) . . ?
N2 C1 Au1 124.3(3) . . ?
N1 C1 Au1 127.0(3) . . ?
N1 C2 C3 102.0(3) . . ?
N2 C3 C2 102.0(3) . . ?
C9 C4 C5 123.4(4) . . ?
C9 C4 N1 119.3(4) . . ?
C5 C4 N1 117.2(4) . . ?
C6 C5 C4 117.1(4) . . ?
C6 C5 C13 121.6(4) . . ?
C4 C5 C13 121.3(4) . . ?
C7 C6 C5 121.2(4) . . ?
C8 C7 C6 120.3(4) . . ?
C7 C8 C9 121.1(5) . . ?
C4 C9 C8 116.9(4) . . ?
C4 C9 C10 123.8(4) . . ?
C8 C9 C10 119.2(4) . . ?
C9 C10 C11 112.0(4) . . ?
C9 C10 C12 112.0(4) . . ?
C11 C10 C12 110.0(4) . . ?
C5 C13 C15 113.2(4) . . ?
C5 C13 C14 110.3(4) . . ?
C15 C13 C14 110.3(4) . . ?
C17 C16 C21 123.1(4) . . ?
C17 C16 N2 117.9(3) . . ?
C21 C16 N2 119.0(3) . . ?
C16 C17 C18 117.5(4) . . ?
C16 C17 C22 122.1(3) . . ?
C18 C17 C22 120.3(4) . . ?
C19 C18 C17 120.8(4) . . ?
C18 C19 C20 120.4(4) . . ?
C19 C20 C21 121.6(4) . . ?
C20 C21 C16 116.6(4) . . ?
C20 C21 C26 121.0(4) . . ?
C16 C21 C26 122.4(4) . . ?
C17 C22 C24 110.5(4) . . ?
C17 C22 C23 112.3(3) . . ?
C24 C22 C23 111.3(4) . . ?
C21 C26 C27 111.3(4) . . ?
C21 C26 C25 110.7(4) . . ?
C27 C26 C25 111.3(4) . . ?
N3 C28 S2 120.8(3) . . ?
N3 C28 S1 114.8(3) . . ?
S2 C28 S1 124.3(3) . . ?
C30 C29 N3 110.1(4) . . ?
C29 C30 C31 108.0(4) . . ?
C33 C31 C32 121.2(4) . . ?
C33 C31 C30 132.2(4) . . ?
C32 C31 C30 106.6(4) . . ?
C36 C32 C31 120.8(4) . . ?
C36 C32 N3 131.2(4) . . ?
C31 C32 N3 107.9(4) . . ?
C34 C33 C31 117.2(4) . . ?
C33 C34 C35 122.4(4) . . ?
C33 C34 Br1 119.1(4) . . ?
C35 C34 Br1 118.5(3) . . ?
C36 C35 C34 120.7(4) . . ?
C35 C36 C32 117.4(4) . . ?

_refine_diff_density_max         2.687
_refine_diff_density_min         -1.118
_refine_diff_density_rms         0.124




####################################################################### 
# 
# 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_shelx_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 2311328'
loop_
_audit_author_name
_audit_author_address
'Oksana Danylyuk'
;Institute of Physical Chemistry of the Polish Academy of Sciences
Poland
;
_audit_update_record             
;
2024-10-30 deposited with the CCDC.	2024-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H61 Au N2 O S2, C H2 Cl2'
_chemical_formula_sum            'C73 H63 Au Cl2 N2 O S2'
_chemical_formula_weight         1316.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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.
;

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'
'-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                   18.8330(2)
_cell_length_b                   24.6372(2)
_cell_length_c                   25.5224(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11842.20(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    39990
_cell_measurement_theta_min      2.4290
_cell_measurement_theta_max      30.107

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_F_000             5344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    2.693
_shelx_estimated_absorpt_T_min   0.589
_shelx_estimated_absorpt_T_max   0.721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.37044
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2974
_diffrn_reflns_number            13610
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.098
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13610
_reflns_number_gt                7497
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0390P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13610
_refine_ls_number_parameters     732
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0679
_refine_ls_wR_factor_gt          0.0630
_refine_ls_goodness_of_fit_ref   0.802
_refine_ls_restrained_S_all      0.802
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Cl1 Cl 0.52490(6) 0.09774(4) -0.01633(4) 0.0501(3) Uani 1 1 d . . . . .
Cl2 Cl 0.46902(7) 0.17293(5) -0.09357(5) 0.0711(4) Uani 1 1 d . . . . .
C1S C 0.5209(3) 0.1166(2) -0.08371(17) 0.0672(16) Uani 1 1 d . . . . .
H1S1 H 0.569512 0.123996 -0.096572 0.081 Uiso 1 1 calc R U . . .
H1S2 H 0.501425 0.085932 -0.104277 0.081 Uiso 1 1 calc R U . . .
Au1 Au 0.24930(2) 0.20821(2) 0.20332(2) 0.01366(4) Uani 1 1 d . . . . .
S1 S 0.15843(4) 0.19485(4) 0.26195(3) 0.0200(2) Uani 1 1 d . . . . .
S2 S 0.15275(5) 0.17878(4) 0.37711(4) 0.0317(2) Uani 1 1 d . . . . .
N1 N 0.32365(12) 0.20989(10) 0.09750(10) 0.0110(6) Uani 1 1 d . . . . .
N2 N 0.39841(13) 0.20581(10) 0.16091(10) 0.0118(6) Uani 1 1 d . . . . .
O1 O 0.26852(11) 0.20324(10) 0.32238(10) 0.0253(6) Uani 1 1 d . . . . .
C1 C 0.32813(16) 0.21087(12) 0.15077(12) 0.0127(7) Uani 1 1 d . . . . .
C2 C 0.39081(15) 0.20408(12) 0.07502(13) 0.0136(7) Uani 1 1 d . . . . .
H2 H 0.401586 0.202124 0.038704 0.016 Uiso 1 1 calc R U . . .
C3 C 0.43714(16) 0.20180(13) 0.11494(13) 0.0159(7) Uani 1 1 d . . . . .
H3 H 0.487207 0.198110 0.112169 0.019 Uiso 1 1 calc R U . . .
C4 C 0.25857(16) 0.22016(13) 0.06901(12) 0.0130(7) Uani 1 1 d . . . . .
C5 C 0.24281(17) 0.27350(13) 0.05545(12) 0.0138(7) Uani 1 1 d . . . . .
C6 C 0.18006(16) 0.28285(12) 0.02732(12) 0.0142(7) Uani 1 1 d . . . . .
H6 H 0.168641 0.318773 0.016752 0.017 Uiso 1 1 calc R U . . .
C7 C 0.13434(16) 0.24080(13) 0.01461(12) 0.0144(7) Uani 1 1 d . . . . .
C8 C 0.15184(15) 0.18767(13) 0.02959(12) 0.0130(7) Uani 1 1 d . . . . .
H8 H 0.120250 0.158855 0.021309 0.016 Uiso 1 1 calc R U . . .
C9 C 0.21420(17) 0.17633(13) 0.05619(12) 0.0118(7) Uani 1 1 d . . . . .
C10 C 0.28906(16) 0.32165(13) 0.07297(13) 0.0148(7) Uani 1 1 d . . . . .
H10 H 0.330265 0.305282 0.091964 0.018 Uiso 1 1 calc R U . . .
C11 C 0.25089(18) 0.35701(12) 0.11321(12) 0.0160(6) Uani 1 1 d . . . . .
C12 C 0.19625(17) 0.33657(14) 0.14472(13) 0.0197(8) Uani 1 1 d . . . . .
H12 H 0.180110 0.300475 0.139277 0.024 Uiso 1 1 calc R U . . .
C13 C 0.16545(18) 0.36740(15) 0.18327(14) 0.0266(9) Uani 1 1 d . . . . .
H13 H 0.128875 0.352297 0.204356 0.032 Uiso 1 1 calc R U . . .
C14 C 0.18744(19) 0.42082(16) 0.19177(14) 0.0290(9) Uani 1 1 d . . . . .
H14 H 0.165378 0.442447 0.217930 0.035 Uiso 1 1 calc R U . . .
C15 C 0.24199(19) 0.44178(14) 0.16141(14) 0.0273(9) Uani 1 1 d . . . . .
H15 H 0.257819 0.477911 0.167119 0.033 Uiso 1 1 calc R U . . .
C16 C 0.27366(17) 0.41043(14) 0.12276(14) 0.0211(8) Uani 1 1 d . . . . .
H16 H 0.311245 0.425274 0.102478 0.025 Uiso 1 1 calc R U . . .
C17 C 0.32092(16) 0.35245(13) 0.02692(13) 0.0138(7) Uani 1 1 d . . . . .
C18 C 0.28457(18) 0.39293(14) 0.00027(13) 0.0201(8) Uani 1 1 d . . . . .
H18 H 0.237217 0.401256 0.010269 0.024 Uiso 1 1 calc R U . . .
C19 C 0.31551(18) 0.42155(14) -0.04056(14) 0.0241(9) Uani 1 1 d . . . . .
H19 H 0.289475 0.448974 -0.058314 0.029 Uiso 1 1 calc R U . . .
C20 C 0.38492(18) 0.40984(14) -0.05534(14) 0.0246(9) Uani 1 1 d . . . . .
H20 H 0.406703 0.429365 -0.083121 0.030 Uiso 1 1 calc R U . . .
C21 C 0.42183(17) 0.36977(14) -0.02946(13) 0.0234(8) Uani 1 1 d . . . . .
H21 H 0.469214 0.361578 -0.039487 0.028 Uiso 1 1 calc R U . . .
C22 C 0.39017(17) 0.34126(13) 0.01123(13) 0.0191(8) Uani 1 1 d . . . . .
H22 H 0.416225 0.313627 0.028665 0.023 Uiso 1 1 calc R U . . .
C23 C 0.23614(14) 0.11839(13) 0.06706(13) 0.0149(8) Uani 1 1 d . . . . .
H23 H 0.272852 0.119872 0.095328 0.018 Uiso 1 1 calc R U . . .
C24 C 0.27172(15) 0.09208(13) 0.01927(13) 0.0154(8) Uani 1 1 d . . . . .
C25 C 0.28265(17) 0.11964(14) -0.02700(13) 0.0207(8) Uani 1 1 d . . . . .
H25 H 0.268781 0.156612 -0.029593 0.025 Uiso 1 1 calc R U . . .
C26 C 0.31368(18) 0.09425(15) -0.07002(15) 0.0275(9) Uani 1 1 d . . . . .
H26 H 0.320073 0.113545 -0.101900 0.033 Uiso 1 1 calc R U . . .
C27 C 0.33526(17) 0.04036(15) -0.06594(15) 0.0268(9) Uani 1 1 d . . . . .
H27 H 0.356186 0.022554 -0.095127 0.032 Uiso 1 1 calc R U . . .
C28 C 0.32615(17) 0.01315(14) -0.01957(15) 0.0259(9) Uani 1 1 d . . . . .
H28 H 0.341756 -0.023382 -0.016511 0.031 Uiso 1 1 calc R U . . .
C29 C 0.29447(17) 0.03839(14) 0.02275(14) 0.0214(8) Uani 1 1 d . . . . .
H29 H 0.288140 0.018939 0.054550 0.026 Uiso 1 1 calc R U . . .
C30 C 0.17476(16) 0.08324(13) 0.08817(14) 0.0177(8) Uani 1 1 d . . . . .
C31 C 0.13234(17) 0.05255(13) 0.05519(16) 0.0263(9) Uani 1 1 d . . . . .
H31 H 0.139922 0.053718 0.018405 0.032 Uiso 1 1 calc R U . . .
C32 C 0.07823(19) 0.01974(16) 0.0758(2) 0.0391(11) Uani 1 1 d . . . . .
H32 H 0.049273 -0.001388 0.053150 0.047 Uiso 1 1 calc R U . . .
C33 C 0.0675(2) 0.01843(17) 0.1289(2) 0.0490(14) Uani 1 1 d . . . . .
H33 H 0.030819 -0.003744 0.142903 0.059 Uiso 1 1 calc R U . . .
C34 C 0.1091(2) 0.04880(15) 0.16251(19) 0.0399(12) Uani 1 1 d . . . . .
H34 H 0.101095 0.047571 0.199243 0.048 Uiso 1 1 calc R U . . .
C35 C 0.16286(19) 0.08121(14) 0.14205(15) 0.0273(9) Uani 1 1 d . . . . .
H35 H 0.191695 0.102122 0.164968 0.033 Uiso 1 1 calc R U . . .
C36 C 0.06589(15) 0.25140(14) -0.01504(13) 0.0184(8) Uani 1 1 d . . . . .
H36A H 0.060099 0.290546 -0.020377 0.028 Uiso 1 1 calc R U . . .
H36B H 0.025652 0.237410 0.005207 0.028 Uiso 1 1 calc R U . . .
H36C H 0.067728 0.233107 -0.049111 0.028 Uiso 1 1 calc R U . . .
C37 C 0.42906(15) 0.20661(13) 0.21330(12) 0.0121(7) Uani 1 1 d . . . . .
C38 C 0.43132(15) 0.15835(12) 0.24181(13) 0.0125(7) Uani 1 1 d . . . . .
C39 C 0.46735(16) 0.15952(13) 0.28935(12) 0.0149(7) Uani 1 1 d . . . . .
H39 H 0.470671 0.127110 0.309369 0.018 Uiso 1 1 calc R U . . .
C40 C 0.49874(16) 0.20668(14) 0.30855(12) 0.0151(7) Uani 1 1 d . . . . .
C41 C 0.49009(16) 0.25472(14) 0.28024(13) 0.0159(8) Uani 1 1 d . . . . .
H41 H 0.508512 0.287530 0.294286 0.019 Uiso 1 1 calc R U . . .
C42 C 0.45537(15) 0.25612(13) 0.23213(13) 0.0141(7) Uani 1 1 d . . . . .
C43 C 0.44396(16) 0.30904(12) 0.20208(13) 0.0145(7) Uani 1 1 d . . . . .
H43 H 0.402720 0.302289 0.178268 0.017 Uiso 1 1 calc R U . . .
C44 C 0.42128(17) 0.35530(13) 0.23800(13) 0.0169(8) Uani 1 1 d . . . . .
C45 C 0.4687(2) 0.39355(14) 0.25606(14) 0.0241(8) Uani 1 1 d . . . . .
H45 H 0.517646 0.389941 0.247854 0.029 Uiso 1 1 calc R U . . .
C46 C 0.4458(2) 0.43780(15) 0.28642(14) 0.0315(10) Uani 1 1 d . . . . .
H46 H 0.479009 0.463778 0.298954 0.038 Uiso 1 1 calc R U . . .
C47 C 0.3751(2) 0.44293(16) 0.29765(15) 0.0355(10) Uani 1 1 d . . . . .
H47 H 0.358852 0.473454 0.316962 0.043 Uiso 1 1 calc R U . . .
C48 C 0.3272(2) 0.40409(19) 0.28116(15) 0.0442(12) Uani 1 1 d . . . . .
H48 H 0.278469 0.407386 0.290098 0.053 Uiso 1 1 calc R U . . .
C49 C 0.35018(18) 0.36038(15) 0.25163(14) 0.0293(9) Uani 1 1 d . . . . .
H49 H 0.317056 0.333643 0.240599 0.035 Uiso 1 1 calc R U . . .
C50 C 0.50523(17) 0.32635(13) 0.16655(13) 0.0154(7) Uani 1 1 d . . . . .
C51 C 0.49059(18) 0.36106(13) 0.12555(13) 0.0193(8) Uani 1 1 d . . . . .
H51 H 0.442841 0.371658 0.119290 0.023 Uiso 1 1 calc R U . . .
C52 C 0.54356(18) 0.38081(14) 0.09339(13) 0.0248(9) Uani 1 1 d . . . . .
H52 H 0.532389 0.404547 0.065236 0.030 Uiso 1 1 calc R U . . .
C53 C 0.61361(19) 0.36546(14) 0.10275(14) 0.0256(9) Uani 1 1 d . . . . .
H53 H 0.650743 0.378729 0.081059 0.031 Uiso 1 1 calc R U . . .
C54 C 0.62855(18) 0.33108(14) 0.14349(15) 0.0254(9) Uani 1 1 d . . . . .
H54 H 0.676327 0.320734 0.150049 0.030 Uiso 1 1 calc R U . . .
C55 C 0.57489(17) 0.31124(13) 0.17520(14) 0.0210(8) Uani 1 1 d . . . . .
H55 H 0.586007 0.287107 0.203046 0.025 Uiso 1 1 calc R U . . .
C56 C 0.39533(16) 0.10794(13) 0.22068(12) 0.0140(7) Uani 1 1 d . . . . .
H56 H 0.350662 0.120919 0.203599 0.017 Uiso 1 1 calc R U . . .
C57 C 0.43772(17) 0.07949(13) 0.17736(13) 0.0167(8) Uani 1 1 d . . . . .
C58 C 0.40100(19) 0.04472(15) 0.14413(14) 0.0266(9) Uani 1 1 d . . . . .
H58 H 0.351660 0.039001 0.149574 0.032 Uiso 1 1 calc R U . . .
C59 C 0.4346(2) 0.01834(17) 0.10342(17) 0.0380(11) Uani 1 1 d . . . . .
H59 H 0.408837 -0.005617 0.081310 0.046 Uiso 1 1 calc R U . . .
C60 C 0.5060(2) 0.02710(16) 0.09517(15) 0.0330(10) Uani 1 1 d . . . . .
H60 H 0.529478 0.009431 0.066978 0.040 Uiso 1 1 calc R U . . .
C61 C 0.54371(19) 0.06160(15) 0.12783(15) 0.0291(9) Uani 1 1 d . . . . .
H61 H 0.592867 0.067657 0.121860 0.035 Uiso 1 1 calc R U . . .
C62 C 0.50957(17) 0.08748(14) 0.16953(14) 0.0225(8) Uani 1 1 d . . . . .
H62 H 0.535636 0.110477 0.192399 0.027 Uiso 1 1 calc R U . . .
C63 C 0.37160(17) 0.06798(13) 0.26340(13) 0.0151(7) Uani 1 1 d . . . . .
C64 C 0.41333(17) 0.02427(14) 0.27968(13) 0.0187(8) Uani 1 1 d . . . . .
H64 H 0.459191 0.019141 0.264992 0.022 Uiso 1 1 calc R U . . .
C65 C 0.38832(17) -0.01160(13) 0.31702(13) 0.0182(8) Uani 1 1 d . . . . .
H65 H 0.417027 -0.041313 0.327702 0.022 Uiso 1 1 calc R U . . .
C66 C 0.32197(18) -0.00455(13) 0.33889(13) 0.0193(8) Uani 1 1 d . . . . .
H66 H 0.304975 -0.029592 0.364264 0.023 Uiso 1 1 calc R U . . .
C67 C 0.28050(19) 0.03855(14) 0.32405(14) 0.0225(8) Uani 1 1 d . . . . .
H67 H 0.235221 0.043822 0.339644 0.027 Uiso 1 1 calc R U . . .
C68 C 0.30492(17) 0.07455(14) 0.28609(13) 0.0194(8) Uani 1 1 d . . . . .
H68 H 0.275701 0.104012 0.275518 0.023 Uiso 1 1 calc R U . . .
C69 C 0.19829(18) 0.19245(14) 0.32340(15) 0.0231(9) Uani 1 1 d . . . . .
C70 C 0.30869(19) 0.20037(15) 0.37001(14) 0.0280(9) Uani 1 1 d . . . . .
H70A H 0.358471 0.190819 0.361609 0.034 Uiso 1 1 calc R U . . .
H70B H 0.289029 0.171208 0.392405 0.034 Uiso 1 1 calc R U . . .
C71 C 0.3076(2) 0.25290(17) 0.39979(16) 0.0451(12) Uani 1 1 d . . . . .
H71A H 0.335589 0.249071 0.431927 0.068 Uiso 1 1 calc R U . . .
H71B H 0.327897 0.281760 0.378041 0.068 Uiso 1 1 calc R U . . .
H71C H 0.258462 0.262151 0.408834 0.068 Uiso 1 1 calc R U . . .
C2B C 0.54151(18) 0.20500(14) 0.35823(14) 0.0248(8) Uani 1 1 d . . . . .
H2B1 H 0.559634 0.241392 0.366049 0.037 Uiso 1 1 calc R U . . .
H2B2 H 0.511359 0.192607 0.387143 0.037 Uiso 1 1 calc R U . . .
H2B3 H 0.581444 0.179891 0.353879 0.037 Uiso 1 1 calc R U . . .


_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
Cl1 C1S 1.783(4) . ?
Cl2 C1S 1.716(5) . ?
Au1 C1 2.002(3) . ?
Au1 S1 2.2971(8) . ?
S1 C69 1.740(4) . ?
S2 C69 1.652(4) . ?
N1 C1 1.362(4) . ?
N1 C2 1.396(4) . ?
N1 C4 1.447(4) . ?
N2 C1 1.354(4) . ?
N2 C3 1.385(4) . ?
N2 C37 1.457(4) . ?
O1 C69 1.349(4) . ?
O1 C70 1.434(4) . ?
C2 C3 1.342(4) . ?
C4 C5 1.391(4) . ?
C4 C9 1.404(4) . ?
C5 C6 1.402(4) . ?
C5 C10 1.538(4) . ?
C6 C7 1.386(4) . ?
C7 C8 1.403(4) . ?
C7 C36 1.517(4) . ?
C8 C9 1.385(4) . ?
C9 C23 1.512(4) . ?
C10 C17 1.522(4) . ?
C10 C11 1.527(4) . ?
C11 C12 1.400(4) . ?
C11 C16 1.406(4) . ?
C12 C13 1.372(5) . ?
C13 C14 1.397(5) . ?
C14 C15 1.387(5) . ?
C15 C16 1.388(5) . ?
C17 C18 1.388(4) . ?
C17 C22 1.392(4) . ?
C18 C19 1.387(4) . ?
C19 C20 1.391(5) . ?
C20 C21 1.376(5) . ?
C21 C22 1.388(4) . ?
C23 C24 1.535(4) . ?
C23 C30 1.542(4) . ?
C24 C25 1.378(4) . ?
C24 C29 1.393(4) . ?
C25 C26 1.392(5) . ?
C26 C27 1.392(5) . ?
C27 C28 1.371(5) . ?
C28 C29 1.382(4) . ?
C30 C31 1.385(5) . ?
C30 C35 1.394(5) . ?
C31 C32 1.403(5) . ?
C32 C33 1.372(6) . ?
C33 C34 1.381(6) . ?
C34 C35 1.391(5) . ?
C37 C38 1.395(4) . ?
C37 C42 1.402(4) . ?
C38 C39 1.391(4) . ?
C38 C56 1.514(4) . ?
C39 C40 1.393(4) . ?
C40 C41 1.396(4) . ?
C40 C2B 1.503(4) . ?
C41 C42 1.392(4) . ?
C42 C43 1.528(4) . ?
C43 C44 1.524(4) . ?
C43 C50 1.528(4) . ?
C44 C45 1.377(4) . ?
C44 C49 1.389(4) . ?
C45 C46 1.405(5) . ?
C46 C47 1.368(5) . ?
C47 C48 1.381(6) . ?
C48 C49 1.383(5) . ?
C50 C51 1.379(4) . ?
C50 C55 1.381(4) . ?
C51 C52 1.380(4) . ?
C52 C53 1.393(5) . ?
C53 C54 1.370(5) . ?
C54 C55 1.384(4) . ?
C56 C57 1.533(4) . ?
C56 C63 1.535(4) . ?
C57 C62 1.382(4) . ?
C57 C58 1.390(5) . ?
C58 C59 1.380(5) . ?
C59 C60 1.378(5) . ?
C60 C61 1.386(5) . ?
C61 C62 1.397(5) . ?
C63 C68 1.392(4) . ?
C63 C64 1.397(4) . ?
C64 C65 1.382(4) . ?
C65 C66 1.379(4) . ?
C66 C67 1.372(5) . ?
C67 C68 1.392(4) . ?
C70 C71 1.501(5) . ?

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
Cl2 C1S Cl1 112.1(3) . . ?
C1 Au1 S1 173.58(9) . . ?
C69 S1 Au1 105.70(12) . . ?
C1 N1 C2 110.8(2) . . ?
C1 N1 C4 123.4(2) . . ?
C2 N1 C4 125.4(2) . . ?
C1 N2 C3 111.1(3) . . ?
C1 N2 C37 124.2(3) . . ?
C3 N2 C37 124.7(2) . . ?
C69 O1 C70 119.4(3) . . ?
N2 C1 N1 104.5(3) . . ?
N2 C1 Au1 126.4(2) . . ?
N1 C1 Au1 128.5(2) . . ?
C3 C2 N1 106.3(3) . . ?
C2 C3 N2 107.3(3) . . ?
C5 C4 C9 122.8(3) . . ?
C5 C4 N1 118.1(3) . . ?
C9 C4 N1 119.1(3) . . ?
C4 C5 C6 117.5(3) . . ?
C4 C5 C10 122.4(3) . . ?
C6 C5 C10 120.0(3) . . ?
C7 C6 C5 121.4(3) . . ?
C6 C7 C8 119.2(3) . . ?
C6 C7 C36 121.1(3) . . ?
C8 C7 C36 119.7(3) . . ?
C9 C8 C7 121.4(3) . . ?
C8 C9 C4 117.6(3) . . ?
C8 C9 C23 120.8(3) . . ?
C4 C9 C23 121.4(3) . . ?
C17 C10 C11 114.9(3) . . ?
C17 C10 C5 112.5(3) . . ?
C11 C10 C5 111.7(3) . . ?
C12 C11 C16 117.5(3) . . ?
C12 C11 C10 121.8(3) . . ?
C16 C11 C10 120.5(3) . . ?
C13 C12 C11 121.6(3) . . ?
C12 C13 C14 120.5(3) . . ?
C15 C14 C13 118.9(3) . . ?
C14 C15 C16 120.6(3) . . ?
C15 C16 C11 120.9(3) . . ?
C18 C17 C22 117.6(3) . . ?
C18 C17 C10 122.8(3) . . ?
C22 C17 C10 119.5(3) . . ?
C19 C18 C17 121.8(3) . . ?
C18 C19 C20 119.6(3) . . ?
C21 C20 C19 119.6(3) . . ?
C20 C21 C22 120.3(3) . . ?
C21 C22 C17 121.2(3) . . ?
C9 C23 C24 111.8(3) . . ?
C9 C23 C30 112.9(2) . . ?
C24 C23 C30 111.6(3) . . ?
C25 C24 C29 118.5(3) . . ?
C25 C24 C23 122.6(3) . . ?
C29 C24 C23 119.0(3) . . ?
C24 C25 C26 121.2(3) . . ?
C25 C26 C27 119.5(4) . . ?
C28 C27 C26 119.6(3) . . ?
C27 C28 C29 120.6(3) . . ?
C28 C29 C24 120.7(3) . . ?
C31 C30 C35 119.2(3) . . ?
C31 C30 C23 121.8(3) . . ?
C35 C30 C23 119.0(3) . . ?
C30 C31 C32 120.4(4) . . ?
C33 C32 C31 119.4(4) . . ?
C32 C33 C34 121.1(4) . . ?
C33 C34 C35 119.4(4) . . ?
C34 C35 C30 120.5(4) . . ?
C38 C37 C42 123.5(3) . . ?
C38 C37 N2 118.7(3) . . ?
C42 C37 N2 117.8(3) . . ?
C39 C38 C37 116.9(3) . . ?
C39 C38 C56 123.1(3) . . ?
C37 C38 C56 120.0(3) . . ?
C38 C39 C40 122.1(3) . . ?
C39 C40 C41 118.4(3) . . ?
C39 C40 C2B 120.1(3) . . ?
C41 C40 C2B 121.5(3) . . ?
C42 C41 C40 122.2(3) . . ?
C41 C42 C37 116.5(3) . . ?
C41 C42 C43 122.0(3) . . ?
C37 C42 C43 121.4(3) . . ?
C44 C43 C42 112.1(3) . . ?
C44 C43 C50 111.1(3) . . ?
C42 C43 C50 115.4(3) . . ?
C45 C44 C49 118.6(3) . . ?
C45 C44 C43 122.1(3) . . ?
C49 C44 C43 119.2(3) . . ?
C44 C45 C46 121.1(3) . . ?
C47 C46 C45 119.0(4) . . ?
C46 C47 C48 120.5(4) . . ?
C47 C48 C49 120.1(4) . . ?
C48 C49 C44 120.5(4) . . ?
C51 C50 C55 118.6(3) . . ?
C51 C50 C43 118.2(3) . . ?
C55 C50 C43 123.2(3) . . ?
C50 C51 C52 121.7(3) . . ?
C51 C52 C53 119.1(3) . . ?
C54 C53 C52 119.5(3) . . ?
C53 C54 C55 120.8(3) . . ?
C50 C55 C54 120.3(3) . . ?
C38 C56 C57 113.5(3) . . ?
C38 C56 C63 113.8(3) . . ?
C57 C56 C63 111.7(3) . . ?
C62 C57 C58 119.1(3) . . ?
C62 C57 C56 123.3(3) . . ?
C58 C57 C56 117.6(3) . . ?
C59 C58 C57 121.4(3) . . ?
C60 C59 C58 119.3(4) . . ?
C59 C60 C61 120.3(4) . . ?
C60 C61 C62 120.1(3) . . ?
C57 C62 C61 119.7(3) . . ?
C68 C63 C64 118.3(3) . . ?
C68 C63 C56 118.9(3) . . ?
C64 C63 C56 122.8(3) . . ?
C65 C64 C63 120.4(3) . . ?
C66 C65 C64 120.5(3) . . ?
C67 C66 C65 120.1(3) . . ?
C66 C67 C68 119.8(3) . . ?
C67 C68 C63 120.9(3) . . ?
O1 C69 S2 124.4(3) . . ?
O1 C69 S1 113.5(3) . . ?
S2 C69 S1 122.1(2) . . ?
O1 C70 C71 112.3(3) . . ?

_refine_diff_density_max         0.948
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.086



####################################################################### 
# 
# 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_shelx_CCDC7
_database_code_depnum_ccdc_archive 'CCDC 2311335'
loop_
_audit_author_name
_audit_author_address
'Oksana Danylyuk'
;Institute of Physical Chemistry of the Polish Academy of Sciences
Poland
;
_audit_update_record             
;
2024-10-30 deposited with the CCDC.	2024-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H34 Au N3 S2'
_chemical_formula_sum            'C34 H34 Au N3 S2'
_chemical_formula_weight         745.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'I a'
_space_group_name_Hall           'I -2ya'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z'
'x+1/2, y+1/2, z+1/2'
'x+1, -y+1/2, z+1/2'

_cell_length_a                   18.8852(4)
_cell_length_b                   10.4643(2)
_cell_length_c                   32.3771(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.267(2)
_cell_angle_gamma                90
_cell_volume                     6142.2(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    24341
_cell_measurement_theta_min      2.3480
_cell_measurement_theta_max      29.9610

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_F_000             2960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    4.954
_shelx_estimated_absorpt_T_min   0.292
_shelx_estimated_absorpt_T_max   0.469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.26070
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2974
_diffrn_reflns_number            39123
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.438
_diffrn_reflns_theta_max         25.851
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11851
_reflns_number_gt                11587
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0555P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.361(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11851
_refine_ls_number_parameters     734
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.0870
_refine_ls_wR_factor_gt          0.0859
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_restrained_S_all      0.985
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.85174(2) 0.93967(3) 0.89311(2) 0.02002(10) Uani 1 1 d . . . . .
S1 S 0.94967(14) 0.8375(2) 0.87818(8) 0.0243(5) Uani 1 1 d . . . . .
S2 S 0.89168(16) 0.6525(3) 0.93108(9) 0.0333(6) Uani 1 1 d . . . . .
N1 N 0.7669(5) 1.1000(8) 0.9394(3) 0.023(2) Uani 1 1 d . . . . .
N2 N 0.7048(5) 1.0605(8) 0.8732(3) 0.0214(18) Uani 1 1 d . . . . .
N3 N 1.0137(5) 0.6184(8) 0.9063(3) 0.0238(18) Uani 1 1 d . . . . .
C1 C 0.7673(5) 1.0391(9) 0.9033(3) 0.022(2) Uani 1 1 d . . . . .
C2 C 0.6938(6) 1.1618(10) 0.9350(4) 0.030(2) Uani 1 1 d . . . . .
H2A H 0.699689 1.252400 0.944190 0.036 Uiso 1 1 calc R U . . .
H2B H 0.665741 1.116096 0.952124 0.036 Uiso 1 1 calc R U . . .
C3 C 0.6563(5) 1.1504(10) 0.8872(4) 0.030(2) Uani 1 1 d . . . . .
H3A H 0.605688 1.115755 0.881715 0.036 Uiso 1 1 calc R U . . .
H3B H 0.654089 1.233993 0.872581 0.036 Uiso 1 1 calc R U . . .
C4 C 0.8220(7) 1.0940(10) 0.9796(5) 0.028(3) Uani 1 1 d . . . . .
C5 C 0.8313(6) 0.9804(12) 1.0040(4) 0.030(2) Uani 1 1 d . . . . .
C6 C 0.8866(6) 0.9787(13) 1.0430(3) 0.034(3) Uani 1 1 d . . . . .
H6 H 0.895337 0.902004 1.059329 0.041 Uiso 1 1 calc R U . . .
C7 C 0.9290(7) 1.0848(13) 1.0586(4) 0.036(3) Uani 1 1 d . . . . .
C8 C 0.9186(6) 1.1940(13) 1.0347(4) 0.039(3) Uani 1 1 d . . . . .
H8 H 0.947783 1.267069 1.045586 0.047 Uiso 1 1 calc R U . . .
C9 C 0.8659(6) 1.2013(11) 0.9944(4) 0.030(2) Uani 1 1 d . . . . .
C10 C 0.7825(6) 0.8658(11) 0.9893(4) 0.031(2) Uani 1 1 d . . . . .
H10A H 0.795337 0.799085 1.011441 0.047 Uiso 1 1 calc R U . . .
H10B H 0.789635 0.833096 0.962425 0.047 Uiso 1 1 calc R U . . .
H10C H 0.730821 0.890562 0.984652 0.047 Uiso 1 1 calc R U . . .
C11 C 0.9858(8) 1.0811(15) 1.1019(4) 0.054(4) Uani 1 1 d . . . . .
H11A H 0.960808 1.081941 1.124641 0.082 Uiso 1 1 calc R U . . .
H11B H 1.018031 1.155938 1.104930 0.082 Uiso 1 1 calc R U . . .
H11C H 1.015298 1.003081 1.104174 0.082 Uiso 1 1 calc R U . . .
C12 C 0.8570(7) 1.3202(12) 0.9676(4) 0.038(3) Uani 1 1 d . . . . .
H12A H 0.822638 1.378319 0.975861 0.057 Uiso 1 1 calc R U . . .
H12B H 0.837581 1.297751 0.937132 0.057 Uiso 1 1 calc R U . . .
H12C H 0.905002 1.362182 0.972320 0.057 Uiso 1 1 calc R U . . .
C13 C 0.6836(5) 1.0004(9) 0.8318(3) 0.022(2) Uani 1 1 d . . . . .
C14 C 0.7053(5) 1.0540(10) 0.7975(4) 0.026(2) Uani 1 1 d . . . . .
C15 C 0.6835(6) 0.9897(11) 0.7583(3) 0.030(2) Uani 1 1 d . . . . .
H15 H 0.698424 1.022733 0.734710 0.036 Uiso 1 1 calc R U . . .
C16 C 0.6407(6) 0.8794(11) 0.7521(4) 0.031(2) Uani 1 1 d . . . . .
C17 C 0.6205(6) 0.8294(10) 0.7871(3) 0.029(2) Uani 1 1 d . . . . .
H17 H 0.591486 0.753846 0.783547 0.034 Uiso 1 1 calc R U . . .
C18 C 0.6423(6) 0.8890(10) 0.8271(3) 0.025(2) Uani 1 1 d . . . . .
C19 C 0.7505(6) 1.1726(11) 0.8030(4) 0.034(3) Uani 1 1 d . . . . .
H19A H 0.797227 1.158903 0.825181 0.051 Uiso 1 1 calc R U . . .
H19B H 0.723507 1.242906 0.811687 0.051 Uiso 1 1 calc R U . . .
H19C H 0.760502 1.194201 0.775705 0.051 Uiso 1 1 calc R U . . .
C20 C 0.6159(7) 0.8173(12) 0.7084(4) 0.042(3) Uani 1 1 d . . . . .
H20A H 0.565059 0.843239 0.693982 0.063 Uiso 1 1 calc R U . . .
H20B H 0.618064 0.724191 0.711686 0.063 Uiso 1 1 calc R U . . .
H20C H 0.648247 0.844157 0.691042 0.063 Uiso 1 1 calc R U . . .
C21 C 0.6183(7) 0.8341(11) 0.8646(4) 0.036(3) Uani 1 1 d . . . . .
H21A H 0.587563 0.896728 0.874066 0.055 Uiso 1 1 calc R U . . .
H21B H 0.661916 0.814570 0.888385 0.055 Uiso 1 1 calc R U . . .
H21C H 0.589836 0.755735 0.855334 0.055 Uiso 1 1 calc R U . . .
C22 C 0.9535(5) 0.6956(9) 0.9057(3) 0.024(2) Uani 1 1 d . . . . .
C23 C 1.0456(6) 0.5966(9) 0.8720(4) 0.024(3) Uani 1 1 d . . . . .
C24 C 1.0211(6) 0.6320(10) 0.8292(3) 0.022(2) Uani 1 1 d . . . . .
H24 H 0.976478 0.678218 0.818388 0.027 Uiso 1 1 calc R U . . .
C25 C 1.0637(7) 0.5978(10) 0.8028(4) 0.031(3) Uani 1 1 d . . . . .
H25 H 1.047660 0.620550 0.773186 0.038 Uiso 1 1 calc R U . . .
C26 C 1.1300(6) 0.5307(10) 0.8180(4) 0.034(3) Uani 1 1 d . . . . .
H26 H 1.159067 0.512157 0.799120 0.040 Uiso 1 1 calc R U . . .
C27 C 1.1531(6) 0.4916(11) 0.8600(4) 0.036(3) Uani 1 1 d . . . . .
H27 H 1.197225 0.443502 0.870233 0.044 Uiso 1 1 calc R U . . .
C28 C 1.1106(6) 0.5238(10) 0.8876(4) 0.026(2) Uani 1 1 d . . . . .
C29 C 1.1175(6) 0.4968(11) 0.9321(4) 0.032(2) Uani 1 1 d . . . . .
C30 C 1.1699(7) 0.4280(11) 0.9628(4) 0.038(3) Uani 1 1 d . . . . .
H30 H 1.209415 0.386282 0.955569 0.045 Uiso 1 1 calc R U . . .
C31 C 1.1629(7) 0.4216(13) 1.0045(4) 0.046(3) Uani 1 1 d . . . . .
H31 H 1.197331 0.373073 1.025738 0.056 Uiso 1 1 calc R U . . .
C32 C 1.1059(8) 0.4861(13) 1.0153(4) 0.047(3) Uani 1 1 d . . . . .
H32 H 1.103511 0.483281 1.044226 0.057 Uiso 1 1 calc R U . . .
C33 C 1.0529(8) 0.5536(11) 0.9854(4) 0.039(3) Uani 1 1 d . . . . .
H33 H 1.014135 0.596902 0.992980 0.047 Uiso 1 1 calc R U . . .
C34 C 1.0590(6) 0.5554(10) 0.9428(4) 0.028(2) Uani 1 1 d . . . . .
Au2 Au 0.69160(2) 0.40529(3) 0.68750(2) 0.02134(10) Uani 1 1 d . . . . .
S3 S 0.58971(14) 0.3093(3) 0.69964(8) 0.0261(6) Uani 1 1 d . . . . .
S4 S 0.63245(16) 0.1247(3) 0.63997(10) 0.0341(6) Uani 1 1 d . . . . .
N4 N 0.8385(4) 0.5303(8) 0.7081(3) 0.0226(18) Uani 1 1 d . . . . .
N5 N 0.7754(5) 0.5667(8) 0.6418(3) 0.024(2) Uani 1 1 d . . . . .
N6 N 0.5090(5) 0.1117(8) 0.6648(3) 0.0244(19) Uani 1 1 d . . . . .
C35 C 0.7755(5) 0.5060(9) 0.6780(3) 0.020(2) Uani 1 1 d . . . . .
C36 C 0.8845(6) 0.6246(11) 0.6929(4) 0.030(2) Uani 1 1 d . . . . .
H36A H 0.935697 0.593346 0.697789 0.036 Uiso 1 1 calc R U . . .
H36B H 0.885459 0.708060 0.707415 0.036 Uiso 1 1 calc R U . . .
C37 C 0.8450(6) 0.6344(11) 0.6450(3) 0.030(2) Uani 1 1 d . . . . .
H37A H 0.836056 0.724554 0.635765 0.036 Uiso 1 1 calc R U . . .
H37B H 0.873512 0.591960 0.627429 0.036 Uiso 1 1 calc R U . . .
C38 C 0.8609(5) 0.4743(10) 0.7498(3) 0.024(2) Uani 1 1 d . . . . .
C39 C 0.9066(6) 0.3660(10) 0.7558(3) 0.025(2) Uani 1 1 d . . . . .
C40 C 0.9293(6) 0.3136(11) 0.7963(3) 0.028(2) Uani 1 1 d . . . . .
H40 H 0.960097 0.240077 0.800956 0.033 Uiso 1 1 calc R U . . .
C41 C 0.9083(6) 0.3656(11) 0.8308(3) 0.028(2) Uani 1 1 d . . . . .
C42 C 0.8621(6) 0.4716(11) 0.8235(4) 0.029(2) Uani 1 1 d . . . . .
H42 H 0.846015 0.505121 0.846600 0.035 Uiso 1 1 calc R U . . .
C43 C 0.8388(6) 0.5300(11) 0.7835(3) 0.026(2) Uani 1 1 d . . . . .
C44 C 0.9291(6) 0.3082(10) 0.7190(3) 0.031(2) Uani 1 1 d . . . . .
H44A H 0.955061 0.227559 0.728292 0.047 Uiso 1 1 calc R U . . .
H44B H 0.961856 0.367352 0.709722 0.047 Uiso 1 1 calc R U . . .
H44C H 0.885146 0.291974 0.695026 0.047 Uiso 1 1 calc R U . . .
C45 C 0.9355(7) 0.3081(13) 0.8755(4) 0.039(3) Uani 1 1 d . . . . .
H45A H 0.922185 0.364418 0.896340 0.059 Uiso 1 1 calc R U . . .
H45B H 0.989239 0.298435 0.883241 0.059 Uiso 1 1 calc R U . . .
H45C H 0.912624 0.224137 0.875834 0.059 Uiso 1 1 calc R U . . .
C46 C 0.7898(6) 0.6460(11) 0.7767(4) 0.035(3) Uani 1 1 d . . . . .
H46A H 0.788188 0.679875 0.804609 0.052 Uiso 1 1 calc R U . . .
H46B H 0.739899 0.622210 0.759778 0.052 Uiso 1 1 calc R U . . .
H46C H 0.809398 0.711334 0.761185 0.052 Uiso 1 1 calc R U . . .
C47 C 0.7179(6) 0.5535(10) 0.6011(4) 0.023(3) Uani 1 1 d . . . . .
C48 C 0.6709(6) 0.6555(10) 0.5857(3) 0.026(2) Uani 1 1 d . . . . .
C49 C 0.6161(6) 0.6380(13) 0.5471(4) 0.036(3) Uani 1 1 d . . . . .
H49 H 0.584098 0.707290 0.535709 0.044 Uiso 1 1 calc R U . . .
C50 C 0.6065(7) 0.5241(14) 0.5249(4) 0.040(3) Uani 1 1 d . . . . .
C51 C 0.6548(7) 0.4242(12) 0.5411(4) 0.037(3) Uani 1 1 d . . . . .
H51 H 0.648689 0.345352 0.525942 0.045 Uiso 1 1 calc R U . . .
C52 C 0.7130(6) 0.4372(11) 0.5796(4) 0.029(2) Uani 1 1 d . . . . .
C53 C 0.7653(7) 0.3278(11) 0.5951(4) 0.035(3) Uani 1 1 d . . . . .
H53A H 0.747023 0.274352 0.614751 0.053 Uiso 1 1 calc R U . . .
H53B H 0.814154 0.361288 0.610204 0.053 Uiso 1 1 calc R U . . .
H53C H 0.768809 0.276551 0.570417 0.053 Uiso 1 1 calc R U . . .
C54 C 0.6777(7) 0.7768(11) 0.6103(4) 0.036(3) Uani 1 1 d . . . . .
H54A H 0.718203 0.827727 0.605496 0.054 Uiso 1 1 calc R U . . .
H54B H 0.687880 0.757591 0.641050 0.054 Uiso 1 1 calc R U . . .
H54C H 0.631530 0.825052 0.600664 0.054 Uiso 1 1 calc R U . . .
C55 C 0.5450(7) 0.5050(17) 0.4835(4) 0.056(4) Uani 1 1 d . . . . .
H55A H 0.545914 0.574980 0.463524 0.083 Uiso 1 1 calc R U . . .
H55B H 0.497326 0.504270 0.489946 0.083 Uiso 1 1 calc R U . . .
H55C H 0.552182 0.423479 0.470311 0.083 Uiso 1 1 calc R U . . .
C56 C 0.5758(5) 0.1767(10) 0.6673(3) 0.024(2) Uani 1 1 d . . . . .
C57 C 0.4581(6) 0.0748(9) 0.6254(4) 0.025(2) Uani 1 1 d . . . . .
C58 C 0.4605(7) 0.0890(10) 0.5832(4) 0.033(3) Uani 1 1 d . . . . .
H58 H 0.502664 0.124709 0.576986 0.039 Uiso 1 1 calc R U . . .
C59 C 0.4011(7) 0.0505(12) 0.5508(4) 0.041(3) Uani 1 1 d . . . . .
H59 H 0.402342 0.059062 0.521776 0.049 Uiso 1 1 calc R U . . .
C60 C 0.3385(7) -0.0011(13) 0.5593(4) 0.045(3) Uani 1 1 d . . . . .
H60 H 0.298635 -0.029466 0.536031 0.054 Uiso 1 1 calc R U . . .
C61 C 0.3336(6) -0.0117(12) 0.6006(4) 0.037(3) Uani 1 1 d . . . . .
H61 H 0.290317 -0.044935 0.606157 0.044 Uiso 1 1 calc R U . . .
C62 C 0.3942(6) 0.0280(10) 0.6347(4) 0.028(2) Uani 1 1 d . . . . .
C63 C 0.4054(6) 0.0361(10) 0.6803(4) 0.027(2) Uani 1 1 d . . . . .
C64 C 0.3601(6) 0.0078(11) 0.7067(4) 0.034(3) Uani 1 1 d . . . . .
H64 H 0.311304 -0.022996 0.694754 0.040 Uiso 1 1 calc R U . . .
C65 C 0.3879(6) 0.0256(10) 0.7506(4) 0.032(2) Uani 1 1 d . . . . .
H65 H 0.357954 0.006737 0.768969 0.038 Uiso 1 1 calc R U . . .
C66 C 0.4594(7) 0.0711(10) 0.7681(4) 0.029(3) Uani 1 1 d . . . . .
H66 H 0.477715 0.080266 0.798418 0.035 Uiso 1 1 calc R U . . .
C67 C 0.5052(6) 0.1037(10) 0.7423(4) 0.028(2) Uani 1 1 d . . . . .
H67 H 0.553824 0.134823 0.754370 0.034 Uiso 1 1 calc R U . . .
C68 C 0.4763(6) 0.0885(10) 0.6988(4) 0.021(2) Uani 1 1 d . . . . .


_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 C1 2.008(10) . ?
Au1 S1 2.302(2) . ?
S1 C22 1.722(10) . ?
S2 C22 1.667(10) . ?
N1 C1 1.331(14) . ?
N1 C4 1.423(17) . ?
N1 C2 1.496(14) . ?
N2 C1 1.322(13) . ?
N2 C13 1.435(13) . ?
N2 C3 1.470(12) . ?
N3 C22 1.391(13) . ?
N3 C34 1.413(14) . ?
N3 C23 1.422(15) . ?
C2 C3 1.516(15) . ?
C4 C9 1.398(16) . ?
C4 C5 1.410(17) . ?
C5 C6 1.395(16) . ?
C5 C10 1.506(17) . ?
C6 C7 1.379(18) . ?
C7 C8 1.363(18) . ?
C7 C11 1.508(18) . ?
C8 C9 1.405(16) . ?
C9 C12 1.498(17) . ?
C13 C18 1.388(15) . ?
C13 C14 1.402(14) . ?
C14 C15 1.394(16) . ?
C14 C19 1.489(15) . ?
C15 C16 1.390(17) . ?
C16 C17 1.396(15) . ?
C16 C20 1.507(16) . ?
C17 C18 1.393(15) . ?
C18 C21 1.522(14) . ?
C23 C24 1.384(17) . ?
C23 C28 1.413(16) . ?
C24 C25 1.376(15) . ?
C25 C26 1.398(16) . ?
C26 C27 1.369(17) . ?
C27 C28 1.398(15) . ?
C28 C29 1.438(15) . ?
C29 C34 1.390(15) . ?
C29 C30 1.391(16) . ?
C30 C31 1.393(18) . ?
C31 C32 1.397(19) . ?
C32 C33 1.376(17) . ?
C33 C34 1.416(17) . ?
Au2 C35 1.998(9) . ?
Au2 S3 2.300(2) . ?
S3 C56 1.713(10) . ?
S4 C56 1.661(10) . ?
N4 C35 1.335(12) . ?
N4 C38 1.425(13) . ?
N4 C36 1.486(13) . ?
N5 C35 1.330(14) . ?
N5 C47 1.460(15) . ?
N5 C37 1.472(13) . ?
N6 C56 1.415(13) . ?
N6 C57 1.419(14) . ?
N6 C68 1.425(13) . ?
C36 C37 1.525(15) . ?
C38 C43 1.399(15) . ?
C38 C39 1.404(15) . ?
C39 C40 1.376(15) . ?
C39 C44 1.499(13) . ?
C40 C41 1.397(15) . ?
C41 C42 1.390(17) . ?
C41 C45 1.518(15) . ?
C42 C43 1.387(15) . ?
C43 C46 1.505(16) . ?
C47 C48 1.389(16) . ?
C47 C52 1.392(15) . ?
C48 C49 1.391(15) . ?
C48 C54 1.486(15) . ?
C49 C50 1.378(18) . ?
C50 C51 1.389(19) . ?
C50 C55 1.521(18) . ?
C51 C52 1.420(18) . ?
C52 C53 1.503(17) . ?
C57 C58 1.389(16) . ?
C57 C62 1.411(15) . ?
C58 C59 1.365(17) . ?
C59 C60 1.395(18) . ?
C60 C61 1.372(17) . ?
C61 C62 1.412(15) . ?
C62 C63 1.435(15) . ?
C63 C64 1.400(15) . ?
C63 C68 1.416(16) . ?
C64 C65 1.381(16) . ?
C65 C66 1.394(17) . ?
C66 C67 1.402(16) . ?
C67 C68 1.369(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 S1 175.9(3) . . ?
C22 S1 Au1 102.2(3) . . ?
C1 N1 C4 126.8(9) . . ?
C1 N1 C2 110.8(9) . . ?
C4 N1 C2 121.6(9) . . ?
C1 N2 C13 125.0(8) . . ?
C1 N2 C3 112.7(9) . . ?
C13 N2 C3 122.3(8) . . ?
C22 N3 C34 125.7(9) . . ?
C22 N3 C23 127.2(9) . . ?
C34 N3 C23 106.8(9) . . ?
N2 C1 N1 110.0(9) . . ?
N2 C1 Au1 123.5(7) . . ?
N1 C1 Au1 126.3(8) . . ?
N1 C2 C3 102.5(8) . . ?
N2 C3 C2 102.2(8) . . ?
C9 C4 C5 121.1(13) . . ?
C9 C4 N1 119.3(10) . . ?
C5 C4 N1 119.6(11) . . ?
C6 C5 C4 117.5(12) . . ?
C6 C5 C10 120.7(11) . . ?
C4 C5 C10 121.7(11) . . ?
C7 C6 C5 122.1(12) . . ?
C8 C7 C6 119.4(12) . . ?
C8 C7 C11 120.1(12) . . ?
C6 C7 C11 120.5(12) . . ?
C7 C8 C9 121.6(11) . . ?
C4 C9 C8 118.2(11) . . ?
C4 C9 C12 120.6(11) . . ?
C8 C9 C12 121.2(11) . . ?
C18 C13 C14 122.0(9) . . ?
C18 C13 N2 118.1(9) . . ?
C14 C13 N2 119.9(9) . . ?
C15 C14 C13 116.7(10) . . ?
C15 C14 C19 121.7(10) . . ?
C13 C14 C19 121.6(10) . . ?
C16 C15 C14 123.0(10) . . ?
C15 C16 C17 118.3(10) . . ?
C15 C16 C20 120.6(10) . . ?
C17 C16 C20 121.1(11) . . ?
C18 C17 C16 120.7(10) . . ?
C13 C18 C17 119.3(9) . . ?
C13 C18 C21 121.0(10) . . ?
C17 C18 C21 119.7(10) . . ?
N3 C22 S2 121.2(7) . . ?
N3 C22 S1 115.1(7) . . ?
S2 C22 S1 123.7(6) . . ?
C24 C23 C28 121.0(10) . . ?
C24 C23 N3 130.1(10) . . ?
C28 C23 N3 108.9(11) . . ?
C25 C24 C23 117.7(11) . . ?
C24 C25 C26 122.1(12) . . ?
C27 C26 C25 120.4(10) . . ?
C26 C27 C28 118.8(10) . . ?
C27 C28 C23 119.9(11) . . ?
C27 C28 C29 133.3(11) . . ?
C23 C28 C29 106.8(10) . . ?
C34 C29 C30 120.3(11) . . ?
C34 C29 C28 108.0(10) . . ?
C30 C29 C28 131.7(11) . . ?
C29 C30 C31 118.5(12) . . ?
C30 C31 C32 120.5(11) . . ?
C33 C32 C31 122.1(12) . . ?
C32 C33 C34 116.8(12) . . ?
C29 C34 N3 109.5(10) . . ?
C29 C34 C33 121.7(11) . . ?
N3 C34 C33 128.7(10) . . ?
C35 Au2 S3 174.1(3) . . ?
C56 S3 Au2 104.0(3) . . ?
C35 N4 C38 125.5(8) . . ?
C35 N4 C36 111.6(8) . . ?
C38 N4 C36 122.8(8) . . ?
C35 N5 C47 124.5(9) . . ?
C35 N5 C37 112.8(9) . . ?
C47 N5 C37 122.1(9) . . ?
C56 N6 C57 123.5(9) . . ?
C56 N6 C68 127.5(9) . . ?
C57 N6 C68 108.5(9) . . ?
N5 C35 N4 109.4(9) . . ?
N5 C35 Au2 125.6(7) . . ?
N4 C35 Au2 124.8(7) . . ?
N4 C36 C37 102.5(8) . . ?
N5 C37 C36 102.2(8) . . ?
C43 C38 C39 122.4(10) . . ?
C43 C38 N4 119.6(9) . . ?
C39 C38 N4 118.0(9) . . ?
C40 C39 C38 117.9(9) . . ?
C40 C39 C44 120.9(10) . . ?
C38 C39 C44 121.1(9) . . ?
C39 C40 C41 121.6(10) . . ?
C42 C41 C40 118.7(10) . . ?
C42 C41 C45 120.5(10) . . ?
C40 C41 C45 120.8(11) . . ?
C43 C42 C41 122.1(10) . . ?
C42 C43 C38 117.3(10) . . ?
C42 C43 C46 120.9(10) . . ?
C38 C43 C46 121.8(9) . . ?
C48 C47 C52 123.0(11) . . ?
C48 C47 N5 119.4(9) . . ?
C52 C47 N5 117.6(10) . . ?
C47 C48 C49 117.5(11) . . ?
C47 C48 C54 120.8(10) . . ?
C49 C48 C54 121.7(10) . . ?
C50 C49 C48 122.5(12) . . ?
C49 C50 C51 118.6(12) . . ?
C49 C50 C55 122.0(13) . . ?
C51 C50 C55 119.5(13) . . ?
C50 C51 C52 121.6(11) . . ?
C47 C52 C51 116.7(11) . . ?
C47 C52 C53 123.6(11) . . ?
C51 C52 C53 119.7(10) . . ?
N6 C56 S4 120.5(8) . . ?
N6 C56 S3 114.0(7) . . ?
S4 C56 S3 125.4(6) . . ?
C58 C57 C62 120.9(10) . . ?
C58 C57 N6 130.9(10) . . ?
C62 C57 N6 107.9(10) . . ?
C59 C58 C57 118.5(11) . . ?
C58 C59 C60 121.5(11) . . ?
C61 C60 C59 121.1(11) . . ?
C60 C61 C62 118.5(11) . . ?
C57 C62 C61 119.3(10) . . ?
C57 C62 C63 108.1(10) . . ?
C61 C62 C63 132.6(10) . . ?
C64 C63 C68 119.5(10) . . ?
C64 C63 C62 132.6(10) . . ?
C68 C63 C62 107.9(9) . . ?
C65 C64 C63 118.5(10) . . ?
C64 C65 C66 120.7(10) . . ?
C65 C66 C67 121.9(11) . . ?
C68 C67 C66 116.8(11) . . ?
C67 C68 C63 122.4(10) . . ?
C67 C68 N6 129.8(10) . . ?
C63 C68 N6 107.6(10) . . ?

_refine_diff_density_max         1.894
_refine_diff_density_min         -1.136
_refine_diff_density_rms         0.101



####################################################################### 
# 
# 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_shelx_CCDC8
_database_code_depnum_ccdc_archive 'CCDC 2311334'
loop_
_audit_author_name
_audit_author_address
'Oksana Danylyuk'
;Institute of Physical Chemistry of the Polish Academy of Sciences
Poland
;
_audit_update_record             
;
2024-10-30 deposited with the CCDC.	2024-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H37 Au N2 O S2'
_chemical_formula_sum            'C25 H37 Au N2 O S2'
_chemical_formula_weight         642.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.7924(2)
_cell_length_b                   21.8418(4)
_cell_length_c                   11.5554(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.124(2)
_cell_angle_gamma                90
_cell_volume                     2652.76(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    16615
_cell_measurement_theta_min      2.134
_cell_measurement_theta_max      30.030

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_F_000             1280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    5.722
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.38049
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2974
_diffrn_reflns_number            42924
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.036
_diffrn_reflns_theta_max         30.062
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7253
_reflns_number_gt                6195
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0432P)²+1.6539P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7253
_refine_ls_number_parameters     335
_refine_ls_number_restraints     247
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.0934
_refine_ls_wR_factor_gt          0.0854
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.84008(2) 0.19913(2) 0.40174(2) 0.02516(7) Uani 1 1 d . . . . .
S1 S 0.62524(11) 0.19038(4) 0.32275(10) 0.0298(2) Uani 1 1 d . . . . .
S2 S 0.69431(10) 0.06481(5) 0.43094(10) 0.0361(2) Uani 1 1 d . . . . .
N1 N 1.1096(3) 0.24863(16) 0.4498(3) 0.0319(8) Uani 1 1 d . . . . .
N2 N 1.0919(3) 0.17591(17) 0.5703(3) 0.0319(8) Uani 1 1 d . . . . .
O1 O 0.4660(3) 0.10754(13) 0.3307(3) 0.0319(6) Uani 1 1 d . . . . .
C1 C 1.0245(5) 0.2088(2) 0.4770(4) 0.0317(9) Uani 1 1 d . . . . .
C2 C 1.2276(4) 0.2407(2) 0.5250(4) 0.0386(10) Uani 1 1 d . . . . .
H2 H 1.302802 0.262934 0.522987 0.046 Uiso 1 1 calc R U . . .
C3 C 1.2168(5) 0.1964(2) 0.6008(4) 0.0380(11) Uani 1 1 d . . . . .
H3 H 1.282178 0.181562 0.663946 0.046 Uiso 1 1 calc R U . . .
C4 C 1.0792(5) 0.29241(19) 0.3543(4) 0.0338(10) Uani 1 1 d . . . . .
C5 C 1.0388(5) 0.3508(2) 0.3789(4) 0.0390(11) Uani 1 1 d . . . . .
C6 C 1.0115(6) 0.3918(2) 0.2842(4) 0.0510(14) Uani 1 1 d . . . . .
H6 H 0.983894 0.432028 0.296934 0.061 Uiso 1 1 calc R U . . .
C7 C 1.0240(6) 0.3750(2) 0.1714(4) 0.0549(15) Uani 1 1 d . . . . .
H7 H 1.004103 0.403780 0.108207 0.066 Uiso 1 1 calc R U . . .
C8 C 1.0642(5) 0.3182(2) 0.1502(4) 0.0437(12) Uani 1 1 d . . . . .
H8 H 1.072145 0.307680 0.072402 0.052 Uiso 1 1 calc R U . . .
C9 C 1.0944(4) 0.2745(2) 0.2415(4) 0.0329(9) Uani 1 1 d . . . . .
C10 C 1.0303(5) 0.3703(2) 0.5022(4) 0.0460(13) Uani 1 1 d . . . . .
H10 H 1.036970 0.332749 0.552608 0.055 Uiso 1 1 calc R U . . .
C11 C 0.9055(8) 0.4013(3) 0.5037(5) 0.082(2) Uani 1 1 d . . . . .
H11A H 0.894432 0.437087 0.451334 0.124 Uiso 1 1 calc R U . . .
H11B H 0.905626 0.414260 0.584913 0.124 Uiso 1 1 calc R U . . .
H11C H 0.835393 0.372463 0.475904 0.124 Uiso 1 1 calc R U . . .
C12 C 1.1447(8) 0.4118(3) 0.5551(5) 0.087(3) Uani 1 1 d . . . . .
H12A H 1.223567 0.388139 0.565480 0.131 Uiso 1 1 calc R U . . .
H12B H 1.135989 0.427484 0.632371 0.131 Uiso 1 1 calc R U . . .
H12C H 1.147195 0.446206 0.501242 0.131 Uiso 1 1 calc R U . . .
C13 C 1.0475(6) 0.1772(3) 0.1262(7) 0.083(3) Uani 1 1 d . . . . .
H13A H 1.037792 0.196998 0.048584 0.125 Uiso 1 1 calc R U . . .
H13B H 0.965368 0.176855 0.148944 0.125 Uiso 1 1 calc R U . . .
H13C H 1.077038 0.135014 0.121552 0.125 Uiso 1 1 calc R U . . .
C14 C 1.2713(6) 0.2189(4) 0.1871(7) 0.090(3) Uani 1 1 d . . . . .
H14A H 1.259776 0.237569 0.108249 0.134 Uiso 1 1 calc R U . . .
H14B H 1.310574 0.178507 0.186714 0.134 Uiso 1 1 calc R U . . .
H14C H 1.326357 0.245076 0.246106 0.134 Uiso 1 1 calc R U . . .
C15 C 1.1438(4) 0.2122(2) 0.2183(4) 0.0376(10) Uani 1 1 d . . . . .
H15 H 1.157629 0.188587 0.294272 0.045 Uiso 1 1 calc R U . . .
C16 C 1.0363(4) 0.12704(18) 0.6314(3) 0.0294(8) Uani 1 1 d . U . . .
H16 H 0.953622 0.114790 0.577843 0.035 Uiso 1 1 calc R U . A 1
C17 C 1.1274(11) 0.0672(4) 0.6514(12) 0.035(2) Uani 0.542(17) 1 d D U P B 1
H17A H 1.144197 0.054436 0.574181 0.042 Uiso 0.542(17) 1 calc R U P B 1
H17B H 1.209903 0.077980 0.704835 0.042 Uiso 0.542(17) 1 calc R U P B 1
C18 C 1.0687(11) 0.0134(4) 0.7050(12) 0.033(2) Uani 0.542(17) 1 d D U P B 1
H18A H 1.115592 -0.024365 0.694393 0.039 Uiso 0.542(17) 1 calc R U P B 1
H18B H 0.979608 0.008166 0.660182 0.039 Uiso 0.542(17) 1 calc R U P B 1
C19 C 1.0696(11) 0.0204(5) 0.8381(12) 0.040(3) Uani 0.542(17) 1 d D U P B 1
H19A H 1.069300 -0.021102 0.872454 0.048 Uiso 0.542(17) 1 calc R U P B 1
H19B H 1.150668 0.040171 0.877736 0.048 Uiso 0.542(17) 1 calc R U P B 1
C20 C 0.9618(16) 0.0565(5) 0.8691(11) 0.046(3) Uani 0.542(17) 1 d D U P B 1
H20A H 0.990595 0.071186 0.951861 0.056 Uiso 0.542(17) 1 calc R U P B 1
H20B H 0.890001 0.028033 0.867269 0.056 Uiso 0.542(17) 1 calc R U P B 1
C21 C 0.9120(13) 0.1106(5) 0.7921(14) 0.039(3) Uani 0.542(17) 1 d D U P B 1
H21A H 0.866205 0.137401 0.837465 0.047 Uiso 0.542(17) 1 calc R U P B 1
H21B H 0.848670 0.095358 0.722207 0.047 Uiso 0.542(17) 1 calc R U P B 1
C22 C 1.0076(13) 0.1500(4) 0.7469(10) 0.030(2) Uani 0.542(17) 1 d D U P B 1
H22A H 0.974158 0.192265 0.734692 0.036 Uiso 0.542(17) 1 calc R U P B 1
H22B H 1.087964 0.151458 0.808551 0.036 Uiso 0.542(17) 1 calc R U P B 1
C17A C 1.0810(14) 0.0702(5) 0.5972(12) 0.036(3) Uani 0.458(17) 1 d D U P B 2
H17C H 1.174986 0.069739 0.622038 0.043 Uiso 0.458(17) 1 calc R U P B 2
H17D H 1.057617 0.067226 0.509461 0.043 Uiso 0.458(17) 1 calc R U P B 2
C18A C 1.0296(12) 0.0141(5) 0.6489(13) 0.034(3) Uani 0.458(17) 1 d D U P B 2
H18C H 1.051612 -0.022962 0.608581 0.041 Uiso 0.458(17) 1 calc R U P B 2
H18D H 0.935713 0.016873 0.632897 0.041 Uiso 0.458(17) 1 calc R U P B 2
C19A C 1.0834(12) 0.0076(6) 0.7846(16) 0.042(3) Uani 0.458(17) 1 d D U P B 2
H19C H 1.082182 -0.036264 0.805674 0.051 Uiso 0.458(17) 1 calc R U P B 2
H19D H 1.173409 0.020975 0.803077 0.051 Uiso 0.458(17) 1 calc R U P B 2
C20A C 1.0132(16) 0.0437(7) 0.8642(12) 0.045(3) Uani 0.458(17) 1 d D U P B 2
H20C H 0.942294 0.018103 0.878232 0.054 Uiso 0.458(17) 1 calc R U P B 2
H20D H 1.072576 0.050363 0.942033 0.054 Uiso 0.458(17) 1 calc R U P B 2
C21A C 0.9598(15) 0.1048(7) 0.8170(15) 0.040(3) Uani 0.458(17) 1 d D U P B 2
H21C H 0.938207 0.128102 0.883235 0.048 Uiso 0.458(17) 1 calc R U P B 2
H21D H 0.879584 0.097610 0.757223 0.048 Uiso 0.458(17) 1 calc R U P B 2
C22A C 1.0472(13) 0.1451(6) 0.7596(13) 0.029(3) Uiso 0.458(17) 1 d D U P B 2
H22C H 1.022927 0.188662 0.763538 0.035 Uiso 0.458(17) 1 calc R U P B 2
H22D H 1.136461 0.140480 0.804262 0.035 Uiso 0.458(17) 1 calc R U P B 2
C23 C 0.5923(4) 0.11672(17) 0.3631(3) 0.0261(8) Uani 1 1 d . . . . .
C24 C 0.4164(4) 0.04711(19) 0.3502(4) 0.0351(10) Uani 1 1 d . . . . .
H24A H 0.441854 0.035900 0.435316 0.042 Uiso 1 1 calc R U . . .
H24B H 0.449945 0.015799 0.303389 0.042 Uiso 1 1 calc R U . . .
C25 C 0.2767(6) 0.0507(3) 0.3116(8) 0.103(3) Uani 1 1 d . . . . .
H25A H 0.243982 0.078519 0.364280 0.155 Uiso 1 1 calc R U . . .
H25B H 0.240019 0.009914 0.314952 0.155 Uiso 1 1 calc R U . . .
H25C H 0.253156 0.066229 0.229951 0.155 Uiso 1 1 calc R U . . .


_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 C1 1.994(5) . ?
Au1 S1 2.2988(11) . ?
S1 C23 1.734(4) . ?
S2 C23 1.649(4) . ?
N1 C1 1.352(5) . ?
N1 C2 1.380(5) . ?
N1 C4 1.441(5) . ?
N2 C1 1.361(6) . ?
N2 C3 1.388(6) . ?
N2 C16 1.480(5) . ?
O1 C23 1.345(5) . ?
O1 C24 1.461(5) . ?
C2 C3 1.328(6) . ?
C4 C5 1.397(6) . ?
C4 C9 1.406(6) . ?
C5 C6 1.393(6) . ?
C5 C10 1.510(6) . ?
C6 C7 1.390(7) . ?
C7 C8 1.356(7) . ?
C8 C9 1.404(6) . ?
C9 C15 1.508(7) . ?
C10 C11 1.511(9) . ?
C10 C12 1.541(7) . ?
C13 C15 1.515(7) . ?
C14 C15 1.506(7) . ?
C16 C17A 1.420(12) . ?
C16 C22A 1.512(15) . ?
C16 C22 1.522(10) . ?
C16 C17 1.621(10) . ?
C17 C18 1.530(10) . ?
C18 C19 1.543(13) . ?
C19 C20 1.514(13) . ?
C20 C21 1.503(12) . ?
C21 C22 1.523(11) . ?
C17A C18A 1.521(12) . ?
C18A C19A 1.550(14) . ?
C19A C20A 1.535(15) . ?
C20A C21A 1.506(14) . ?
C21A C22A 1.545(12) . ?
C24 C25 1.474(7) . ?

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 177.22(13) . . ?
C23 S1 Au1 102.70(14) . . ?
C1 N1 C2 110.6(3) . . ?
C1 N1 C4 123.7(4) . . ?
C2 N1 C4 125.6(3) . . ?
C1 N2 C3 110.1(3) . . ?
C1 N2 C16 123.9(4) . . ?
C3 N2 C16 126.0(4) . . ?
C23 O1 C24 118.4(3) . . ?
N1 C1 N2 104.7(4) . . ?
N1 C1 Au1 129.1(3) . . ?
N2 C1 Au1 126.2(3) . . ?
C3 C2 N1 107.4(4) . . ?
C2 C3 N2 107.1(4) . . ?
C5 C4 C9 123.3(4) . . ?
C5 C4 N1 118.5(4) . . ?
C9 C4 N1 118.2(4) . . ?
C6 C5 C4 116.6(4) . . ?
C6 C5 C10 120.8(4) . . ?
C4 C5 C10 122.6(4) . . ?
C7 C6 C5 121.3(5) . . ?
C8 C7 C6 120.9(5) . . ?
C7 C8 C9 121.0(4) . . ?
C8 C9 C4 116.9(4) . . ?
C8 C9 C15 120.6(4) . . ?
C4 C9 C15 122.4(4) . . ?
C5 C10 C11 112.5(4) . . ?
C5 C10 C12 109.1(4) . . ?
C11 C10 C12 111.6(5) . . ?
C14 C15 C9 109.5(5) . . ?
C14 C15 C13 113.5(6) . . ?
C9 C15 C13 111.5(4) . . ?
C17A C16 N2 107.4(5) . . ?
C17A C16 C22A 123.0(7) . . ?
N2 C16 C22A 109.2(6) . . ?
N2 C16 C22 111.5(5) . . ?
N2 C16 C17 110.6(4) . . ?
C22 C16 C17 112.2(6) . . ?
C18 C17 C16 112.6(7) . . ?
C17 C18 C19 114.7(8) . . ?
C20 C19 C18 117.1(9) . . ?
C19 C20 C21 117.4(9) . . ?
C20 C21 C22 117.9(10) . . ?
C16 C22 C21 113.8(9) . . ?
C16 C17A C18A 114.7(9) . . ?
C17A C18A C19A 112.6(9) . . ?
C20A C19A C18A 115.9(9) . . ?
C21A C20A C19A 116.0(10) . . ?
C20A C21A C22A 116.1(11) . . ?
C16 C22A C21A 110.7(11) . . ?
O1 C23 S2 123.7(3) . . ?
O1 C23 S1 108.7(3) . . ?
S2 C23 S1 127.6(2) . . ?
O1 C24 C25 106.9(4) . . ?

_refine_diff_density_max         1.994
_refine_diff_density_min         -1.445
_refine_diff_density_rms         0.143



####################################################################### 
# 
# 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_shelx_CCDC9
_database_code_depnum_ccdc_archive 'CCDC 2311330'
loop_
_audit_author_name
_audit_author_address
'Oksana Danylyuk'
;Institute of Physical Chemistry of the Polish Academy of Sciences
Poland
;
_audit_update_record             
;
2024-10-30 deposited with the CCDC.	2024-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H61 Au N2 O S2'
_chemical_formula_sum            'C72 H61 Au N2 O S2'
_chemical_formula_weight         1231.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.7865(3)
_cell_length_b                   18.6284(5)
_cell_length_c                   24.3015(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.930(2)
_cell_angle_gamma                90
_cell_volume                     5774.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    13747
_cell_measurement_theta_min      1.9960
_cell_measurement_theta_max      28.575

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_F_000             2504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    2.667
_shelx_estimated_absorpt_T_min   0.645
_shelx_estimated_absorpt_T_max   0.723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86556
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2974
_diffrn_reflns_number            20826
_diffrn_reflns_av_unetI/netI     0.0794
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.004
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             20826
_reflns_number_gt                14703
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0345P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20826
_refine_ls_number_parameters     706
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0708
_refine_ls_wR_factor_gt          0.0665
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_restrained_S_all      0.916
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.40474(2) 0.75884(2) 0.24913(2) 0.01447(4) Uani 1 1 d . . . . .
S1 S 0.52634(8) 0.66883(5) 0.24700(6) 0.0226(3) Uani 1 1 d . . . . .
S2 S 0.75838(9) 0.66519(6) 0.26263(7) 0.0329(3) Uani 1 1 d . . . . .
N1 N 0.3196(2) 0.90884(15) 0.24504(16) 0.0109(6) Uani 1 1 d . . . . .
N2 N 0.1927(2) 0.83340(15) 0.24176(16) 0.0121(7) Uani 1 1 d . . . . .
O1 O 0.6382(2) 0.77820(17) 0.28027(14) 0.0313(9) Uani 1 1 d . . . . .
C1 C 0.2978(3) 0.83761(19) 0.2460(2) 0.0142(8) Uani 1 1 d . . . . .
C2 C 0.2277(3) 0.94892(19) 0.2395(2) 0.0155(8) Uani 1 1 d . . . . .
H2 H 0.222153 0.999731 0.237624 0.019 Uiso 1 1 calc R U . . .
C3 C 0.1479(3) 0.90139(19) 0.23740(18) 0.0139(8) Uani 1 1 d . . . . .
H3 H 0.075159 0.912256 0.233642 0.017 Uiso 1 1 calc R U . . .
C4 C 0.4241(3) 0.93847(18) 0.2511(2) 0.0112(8) Uani 1 1 d . . . . .
C5 C 0.4753(3) 0.9527(2) 0.20345(18) 0.0148(10) Uani 1 1 d . . . . .
C6 C 0.5737(3) 0.9840(2) 0.21019(19) 0.0167(10) Uani 1 1 d . . . . .
H6 H 0.610559 0.994246 0.178484 0.020 Uiso 1 1 calc R U . . .
C7 C 0.6196(3) 1.0007(2) 0.2617(2) 0.0191(11) Uani 1 1 d . . . . .
C8 C 0.5680(4) 0.9816(2) 0.30834(18) 0.0173(11) Uani 1 1 d . . . . .
H8 H 0.601634 0.989734 0.343878 0.021 Uiso 1 1 calc R U . . .
C9 C 0.4687(4) 0.9510(2) 0.30407(19) 0.0145(11) Uani 1 1 d . . . . .
C10 C 0.4228(4) 0.9340(3) 0.14689(17) 0.0164(11) Uani 1 1 d . . . . .
H10 H 0.377732 0.891241 0.153017 0.020 Uiso 1 1 calc R U . . .
C11 C 0.5028(3) 0.9091(3) 0.10692(18) 0.0157(11) Uani 1 1 d . . . . .
C12 C 0.5404(4) 0.8398(3) 0.1117(2) 0.0340(14) Uani 1 1 d . . . . .
H12 H 0.515934 0.809372 0.139459 0.041 Uiso 1 1 calc R U . . .
C13 C 0.6126(5) 0.8137(3) 0.0772(2) 0.0434(16) Uani 1 1 d . . . . .
H13 H 0.637090 0.765740 0.081242 0.052 Uiso 1 1 calc R U . . .
C14 C 0.6494(4) 0.8573(3) 0.03679(19) 0.0279(13) Uani 1 1 d . . . . .
H14 H 0.698642 0.839323 0.012669 0.033 Uiso 1 1 calc R U . . .
C15 C 0.6146(3) 0.9266(3) 0.03175(18) 0.0213(11) Uani 1 1 d . . . . .
H15 H 0.640843 0.956996 0.004501 0.026 Uiso 1 1 calc R U . . .
C16 C 0.5404(3) 0.9531(3) 0.06650(18) 0.0179(11) Uani 1 1 d . . . . .
H16 H 0.515817 1.001046 0.062408 0.021 Uiso 1 1 calc R U . . .
C17 C 0.3484(4) 0.9922(3) 0.12441(18) 0.0166(11) Uani 1 1 d . . . . .
C18 C 0.2536(4) 0.9731(3) 0.0980(2) 0.0274(12) Uani 1 1 d . . . . .
H18 H 0.237065 0.923687 0.093118 0.033 Uiso 1 1 calc R U . . .
C19 C 0.1822(4) 1.0243(3) 0.0784(2) 0.0347(14) Uani 1 1 d . . . . .
H19 H 0.117292 1.010040 0.060393 0.042 Uiso 1 1 calc R U . . .
C20 C 0.2054(4) 1.0959(3) 0.08506(19) 0.0347(15) Uani 1 1 d . . . . .
H20 H 0.156220 1.131156 0.071858 0.042 Uiso 1 1 calc R U . . .
C21 C 0.2996(4) 1.1165(3) 0.1108(2) 0.0314(14) Uani 1 1 d . . . . .
H21 H 0.316166 1.166030 0.114923 0.038 Uiso 1 1 calc R U . . .
C22 C 0.3708(4) 1.0644(3) 0.13084(18) 0.0229(12) Uani 1 1 d . . . . .
H22 H 0.435433 1.078780 0.149142 0.027 Uiso 1 1 calc R U . . .
C23 C 0.4099(4) 0.9307(2) 0.35423(16) 0.0135(10) Uani 1 1 d . . . . .
H23 H 0.361551 0.890880 0.341782 0.016 Uiso 1 1 calc R U . . .
C24 C 0.3392(4) 0.9917(3) 0.37208(18) 0.0176(11) Uani 1 1 d . . . . .
C25 C 0.3568(4) 1.0632(3) 0.35929(18) 0.0233(12) Uani 1 1 d . . . . .
H25 H 0.416613 1.075914 0.340318 0.028 Uiso 1 1 calc R U . . .
C26 C 0.2877(4) 1.1162(3) 0.3740(2) 0.0271(13) Uani 1 1 d . . . . .
H26 H 0.300449 1.164842 0.364707 0.032 Uiso 1 1 calc R U . . .
C27 C 0.2006(4) 1.0990(3) 0.40194(19) 0.0284(13) Uani 1 1 d . . . . .
H27 H 0.153378 1.135447 0.411870 0.034 Uiso 1 1 calc R U . . .
C28 C 0.1831(4) 1.0286(3) 0.41518(19) 0.0264(12) Uani 1 1 d . . . . .
H28 H 0.123089 1.016326 0.434174 0.032 Uiso 1 1 calc R U . . .
C29 C 0.2520(3) 0.9752(3) 0.40115(18) 0.0217(12) Uani 1 1 d . . . . .
H29 H 0.239626 0.926849 0.411430 0.026 Uiso 1 1 calc R U . . .
C30 C 0.4824(3) 0.8994(3) 0.40092(18) 0.0160(11) Uani 1 1 d . . . . .
C31 C 0.5262(4) 0.9406(3) 0.44341(19) 0.0188(11) Uani 1 1 d . . . . .
H31 H 0.510091 0.990284 0.445052 0.023 Uiso 1 1 calc R U . . .
C32 C 0.5941(4) 0.9098(3) 0.48404(18) 0.0224(11) Uani 1 1 d . . . . .
H32 H 0.624466 0.938637 0.513183 0.027 Uiso 1 1 calc R U . . .
C33 C 0.6172(4) 0.8377(3) 0.48199(19) 0.0264(12) Uani 1 1 d . . . . .
H33 H 0.663210 0.816542 0.509780 0.032 Uiso 1 1 calc R U . . .
C34 C 0.5733(4) 0.7963(3) 0.4394(2) 0.0301(13) Uani 1 1 d . . . . .
H34 H 0.589342 0.746635 0.437713 0.036 Uiso 1 1 calc R U . . .
C35 C 0.5063(4) 0.8270(3) 0.39943(19) 0.0229(11) Uani 1 1 d . . . . .
H35 H 0.475904 0.798007 0.370367 0.027 Uiso 1 1 calc R U . . .
C36 C 0.7238(3) 1.0393(2) 0.26825(18) 0.0259(12) Uani 1 1 d . . . . .
H36A H 0.764345 1.028939 0.236400 0.039 Uiso 1 1 calc R U . . .
H36B H 0.762831 1.022908 0.302031 0.039 Uiso 1 1 calc R U . . .
H36C H 0.711681 1.091149 0.270533 0.039 Uiso 1 1 calc R U . . .
C37 C 0.1349(3) 0.7666(2) 0.2448(2) 0.0146(9) Uani 1 1 d . . . . .
C38 C 0.1078(3) 0.7435(2) 0.2969(2) 0.0157(10) Uani 1 1 d . . . . .
C39 C 0.0537(3) 0.6788(3) 0.2992(2) 0.0217(11) Uani 1 1 d . . . . .
H39 H 0.032512 0.662360 0.333773 0.026 Uiso 1 1 calc R U . . .
C40 C 0.0301(3) 0.6380(3) 0.25268(18) 0.0224(12) Uani 1 1 d . . . . .
C41 C 0.0590(3) 0.6624(2) 0.2022(2) 0.0213(11) Uani 1 1 d . . . . .
H41 H 0.042774 0.634053 0.170310 0.026 Uiso 1 1 calc R U . . .
C42 C 0.1110(3) 0.7272(3) 0.19688(19) 0.0182(11) Uani 1 1 d . . . . .
C43 C 0.1421(3) 0.7545(2) 0.14106(17) 0.0175(10) Uani 1 1 d . . . . .
H43 H 0.205019 0.785689 0.148718 0.021 Uiso 1 1 calc R U . . .
C44 C 0.0580(3) 0.8017(2) 0.11153(18) 0.0180(11) Uani 1 1 d . . . . .
C45 C -0.0337(4) 0.8206(3) 0.1350(2) 0.0327(13) Uani 1 1 d . . . . .
H45 H -0.048109 0.801364 0.169895 0.039 Uiso 1 1 calc R U . . .
C46 C -0.1048(4) 0.8673(4) 0.1082(2) 0.0467(18) Uani 1 1 d . . . . .
H46 H -0.167779 0.879386 0.124663 0.056 Uiso 1 1 calc R U . . .
C47 C -0.0845(4) 0.8962(3) 0.0579(2) 0.0375(15) Uani 1 1 d . . . . .
H47 H -0.132631 0.929081 0.040141 0.045 Uiso 1 1 calc R U . . .
C48 C 0.0059(4) 0.8775(3) 0.03327(19) 0.0298(12) Uani 1 1 d . . . . .
H48 H 0.019596 0.896523 -0.001770 0.036 Uiso 1 1 calc R U . . .
C49 C 0.0760(4) 0.8307(2) 0.06006(19) 0.0233(11) Uani 1 1 d . . . . .
H49 H 0.138057 0.818020 0.043042 0.028 Uiso 1 1 calc R U . . .
C50 C 0.1768(3) 0.6924(2) 0.10523(17) 0.0196(10) Uani 1 1 d . . . . .
C51 C 0.1083(4) 0.6567(3) 0.06851(19) 0.0280(12) Uani 1 1 d . . . . .
H51 H 0.037374 0.671939 0.063348 0.034 Uiso 1 1 calc R U . . .
C52 C 0.1429(5) 0.5981(3) 0.0389(2) 0.0361(14) Uani 1 1 d . . . . .
H52 H 0.095101 0.572823 0.014319 0.043 Uiso 1 1 calc R U . . .
C53 C 0.2461(5) 0.5767(3) 0.0452(2) 0.0419(15) Uani 1 1 d . . . . .
H53 H 0.269379 0.536852 0.024938 0.050 Uiso 1 1 calc R U . . .
C54 C 0.3158(5) 0.6133(3) 0.0809(2) 0.0443(16) Uani 1 1 d . . . . .
H54 H 0.387253 0.598981 0.084940 0.053 Uiso 1 1 calc R U . . .
C55 C 0.2814(4) 0.6710(3) 0.11102(19) 0.0289(13) Uani 1 1 d . . . . .
H55 H 0.329341 0.695955 0.135700 0.035 Uiso 1 1 calc R U . . .
C56 C 0.1421(3) 0.7838(2) 0.34996(17) 0.0167(10) Uani 1 1 d . . . . .
H56 H 0.181069 0.827218 0.338397 0.020 Uiso 1 1 calc R U . . .
C57 C 0.0479(3) 0.8117(2) 0.37939(18) 0.0185(10) Uani 1 1 d . . . . .
C58 C 0.0124(3) 0.8809(2) 0.36905(18) 0.0224(11) Uani 1 1 d . . . . .
H58 H 0.046736 0.909730 0.343559 0.027 Uiso 1 1 calc R U . . .
C59 C -0.0717(4) 0.9094(3) 0.3947(2) 0.0332(14) Uani 1 1 d . . . . .
H59 H -0.094175 0.957214 0.387309 0.040 Uiso 1 1 calc R U . . .
C60 C -0.1227(4) 0.8670(3) 0.4315(2) 0.0360(15) Uani 1 1 d . . . . .
H60 H -0.180730 0.885700 0.449286 0.043 Uiso 1 1 calc R U . . .
C61 C -0.0893(4) 0.7979(3) 0.4421(2) 0.0329(13) Uani 1 1 d . . . . .
H61 H -0.124649 0.768892 0.467116 0.039 Uiso 1 1 calc R U . . .
C62 C -0.0043(4) 0.7702(3) 0.41655(19) 0.0256(11) Uani 1 1 d . . . . .
H62 H 0.018479 0.722497 0.424440 0.031 Uiso 1 1 calc R U . . .
C63 C 0.2198(3) 0.7404(2) 0.38795(17) 0.0177(9) Uani 1 1 d . . . . .
C64 C 0.2755(4) 0.6823(3) 0.3684(2) 0.0257(12) Uani 1 1 d . . . . .
H64 H 0.263355 0.667640 0.331088 0.031 Uiso 1 1 calc R U . . .
C65 C 0.3479(4) 0.6461(3) 0.4025(2) 0.0332(14) Uani 1 1 d . . . . .
H65 H 0.384246 0.606228 0.388611 0.040 Uiso 1 1 calc R U . . .
C66 C 0.3684(4) 0.6669(3) 0.4568(2) 0.0306(13) Uani 1 1 d . . . . .
H66 H 0.417544 0.641134 0.480284 0.037 Uiso 1 1 calc R U . . .
C67 C 0.3169(3) 0.7254(3) 0.47649(19) 0.0267(12) Uani 1 1 d . . . . .
H67 H 0.331436 0.740751 0.513501 0.032 Uiso 1 1 calc R U . . .
C68 C 0.2435(3) 0.7620(2) 0.44209(18) 0.0223(10) Uani 1 1 d . . . . .
H68 H 0.208838 0.802606 0.455929 0.027 Uiso 1 1 calc R U . . .
C69 C 0.6466(3) 0.7089(3) 0.2640(2) 0.0305(13) Uani 1 1 d . . . . .
C70 C -0.0221(3) 0.5650(2) 0.25621(19) 0.0298(12) Uani 1 1 d . . . . .
H70A H 0.030010 0.527178 0.251943 0.045 Uiso 1 1 calc R U . . .
H70B H -0.078160 0.560752 0.226825 0.045 Uiso 1 1 calc R U . . .
H70C H -0.051723 0.560014 0.292151 0.045 Uiso 1 1 calc R U . . .
C71 C 0.7333(4) 0.8179(3) 0.2997(2) 0.0391(14) Uani 1 1 d . . . . .
H71A H 0.782488 0.785533 0.320850 0.047 Uiso 1 1 calc R U . . .
H71B H 0.714685 0.857750 0.324109 0.047 Uiso 1 1 calc R U . . .
C72 C 0.7842(4) 0.8472(3) 0.2503(2) 0.0453(15) Uani 1 1 d . . . . .
H72A H 0.847639 0.873768 0.262690 0.068 Uiso 1 1 calc R U . . .
H72B H 0.802814 0.807426 0.226480 0.068 Uiso 1 1 calc R U . . .
H72C H 0.735222 0.879418 0.229728 0.068 Uiso 1 1 calc R U . . .


_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 C1 2.004(4) . ?
Au1 S1 2.2898(10) . ?
S1 C69 1.734(5) . ?
S2 C69 1.647(4) . ?
N1 C1 1.357(4) . ?
N1 C2 1.391(4) . ?
N1 C4 1.443(4) . ?
N2 C1 1.343(4) . ?
N2 C3 1.391(4) . ?
N2 C37 1.451(5) . ?
O1 C69 1.356(5) . ?
O1 C71 1.473(5) . ?
C2 C3 1.349(5) . ?
C4 C9 1.391(6) . ?
C4 C5 1.395(6) . ?
C5 C6 1.386(6) . ?
C5 C10 1.528(6) . ?
C6 C7 1.382(6) . ?
C7 C8 1.395(6) . ?
C7 C36 1.513(5) . ?
C8 C9 1.390(6) . ?
C9 C23 1.523(6) . ?
C10 C17 1.519(6) . ?
C10 C11 1.530(6) . ?
C11 C12 1.380(6) . ?
C11 C16 1.390(6) . ?
C12 C13 1.377(7) . ?
C13 C14 1.383(7) . ?
C14 C15 1.368(6) . ?
C15 C16 1.402(6) . ?
C17 C18 1.379(6) . ?
C17 C22 1.382(6) . ?
C18 C19 1.382(7) . ?
C19 C20 1.373(7) . ?
C20 C21 1.373(7) . ?
C21 C22 1.396(7) . ?
C23 C30 1.531(6) . ?
C23 C24 1.533(6) . ?
C24 C25 1.389(6) . ?
C24 C29 1.395(6) . ?
C25 C26 1.388(6) . ?
C26 C27 1.382(7) . ?
C27 C28 1.372(7) . ?
C28 C29 1.387(6) . ?
C30 C31 1.375(6) . ?
C30 C35 1.384(6) . ?
C31 C32 1.392(6) . ?
C32 C33 1.378(6) . ?
C33 C34 1.378(6) . ?
C34 C35 1.375(6) . ?
C37 C42 1.394(6) . ?
C37 C38 1.403(6) . ?
C38 C39 1.392(6) . ?
C38 C56 1.531(6) . ?
C39 C40 1.379(6) . ?
C40 C41 1.381(6) . ?
C40 C70 1.520(6) . ?
C41 C42 1.388(6) . ?
C42 C43 1.527(6) . ?
C43 C44 1.529(6) . ?
C43 C50 1.531(6) . ?
C44 C45 1.384(6) . ?
C44 C49 1.396(6) . ?
C45 C46 1.389(7) . ?
C46 C47 1.377(7) . ?
C47 C48 1.383(7) . ?
C48 C49 1.380(6) . ?
C50 C51 1.379(6) . ?
C50 C55 1.393(6) . ?
C51 C52 1.396(6) . ?
C52 C53 1.376(7) . ?
C53 C54 1.381(7) . ?
C54 C55 1.388(7) . ?
C56 C57 1.533(6) . ?
C56 C63 1.539(6) . ?
C57 C58 1.383(6) . ?
C57 C62 1.394(6) . ?
C58 C59 1.386(6) . ?
C59 C60 1.388(7) . ?
C60 C61 1.376(7) . ?
C61 C62 1.388(6) . ?
C63 C68 1.389(6) . ?
C63 C64 1.397(6) . ?
C64 C65 1.376(6) . ?
C65 C66 1.383(6) . ?
C66 C67 1.375(6) . ?
C67 C68 1.392(6) . ?
C71 C72 1.504(6) . ?

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 176.56(14) . . ?
C69 S1 Au1 105.76(16) . . ?
C1 N1 C2 110.7(3) . . ?
C1 N1 C4 124.2(3) . . ?
C2 N1 C4 125.1(3) . . ?
C1 N2 C3 110.9(3) . . ?
C1 N2 C37 123.8(3) . . ?
C3 N2 C37 125.2(3) . . ?
C69 O1 C71 119.4(4) . . ?
N2 C1 N1 105.2(3) . . ?
N2 C1 Au1 129.6(3) . . ?
N1 C1 Au1 125.2(2) . . ?
C3 C2 N1 106.5(3) . . ?
C2 C3 N2 106.8(3) . . ?
C9 C4 C5 123.4(3) . . ?
C9 C4 N1 118.5(4) . . ?
C5 C4 N1 118.1(4) . . ?
C6 C5 C4 117.1(4) . . ?
C6 C5 C10 122.8(4) . . ?
C4 C5 C10 120.1(4) . . ?
C7 C6 C5 121.9(4) . . ?
C6 C7 C8 118.9(4) . . ?
C6 C7 C36 121.2(4) . . ?
C8 C7 C36 119.9(4) . . ?
C9 C8 C7 121.6(4) . . ?
C8 C9 C4 116.9(4) . . ?
C8 C9 C23 122.7(4) . . ?
C4 C9 C23 120.3(4) . . ?
C17 C10 C5 112.7(4) . . ?
C17 C10 C11 114.7(4) . . ?
C5 C10 C11 111.6(4) . . ?
C12 C11 C16 118.4(4) . . ?
C12 C11 C10 118.3(4) . . ?
C16 C11 C10 123.3(4) . . ?
C13 C12 C11 121.5(5) . . ?
C12 C13 C14 120.0(5) . . ?
C15 C14 C13 119.5(5) . . ?
C14 C15 C16 120.5(4) . . ?
C11 C16 C15 119.9(5) . . ?
C18 C17 C22 118.2(5) . . ?
C18 C17 C10 119.4(4) . . ?
C22 C17 C10 122.3(4) . . ?
C17 C18 C19 121.4(5) . . ?
C20 C19 C18 119.9(5) . . ?
C19 C20 C21 120.1(5) . . ?
C20 C21 C22 119.7(5) . . ?
C17 C22 C21 120.8(5) . . ?
C9 C23 C30 112.4(4) . . ?
C9 C23 C24 112.0(4) . . ?
C30 C23 C24 114.3(4) . . ?
C25 C24 C29 118.2(4) . . ?
C25 C24 C23 122.6(4) . . ?
C29 C24 C23 119.1(4) . . ?
C26 C25 C24 120.6(5) . . ?
C27 C26 C25 120.7(5) . . ?
C28 C27 C26 119.1(5) . . ?
C27 C28 C29 120.8(5) . . ?
C28 C29 C24 120.6(5) . . ?
C31 C30 C35 119.0(4) . . ?
C31 C30 C23 122.6(4) . . ?
C35 C30 C23 118.4(4) . . ?
C30 C31 C32 120.3(5) . . ?
C33 C32 C31 120.0(4) . . ?
C34 C33 C32 119.7(5) . . ?
C35 C34 C33 120.1(5) . . ?
C34 C35 C30 120.9(5) . . ?
C42 C37 C38 122.5(4) . . ?
C42 C37 N2 119.5(4) . . ?
C38 C37 N2 117.9(4) . . ?
C39 C38 C37 117.2(4) . . ?
C39 C38 C56 120.3(4) . . ?
C37 C38 C56 122.3(4) . . ?
C40 C39 C38 121.6(5) . . ?
C39 C40 C41 119.4(5) . . ?
C39 C40 C70 121.2(4) . . ?
C41 C40 C70 119.3(4) . . ?
C40 C41 C42 121.9(5) . . ?
C41 C42 C37 117.3(5) . . ?
C41 C42 C43 121.9(4) . . ?
C37 C42 C43 120.8(4) . . ?
C42 C43 C44 113.0(3) . . ?
C42 C43 C50 110.9(4) . . ?
C44 C43 C50 112.9(4) . . ?
C45 C44 C49 117.8(4) . . ?
C45 C44 C43 122.8(4) . . ?
C49 C44 C43 119.3(4) . . ?
C44 C45 C46 120.8(5) . . ?
C47 C46 C45 120.3(5) . . ?
C46 C47 C48 120.0(5) . . ?
C49 C48 C47 119.4(5) . . ?
C48 C49 C44 121.7(4) . . ?
C51 C50 C55 119.4(5) . . ?
C51 C50 C43 122.4(4) . . ?
C55 C50 C43 118.2(4) . . ?
C50 C51 C52 120.0(5) . . ?
C53 C52 C51 120.3(5) . . ?
C52 C53 C54 120.0(5) . . ?
C53 C54 C55 119.9(5) . . ?
C54 C55 C50 120.4(5) . . ?
C38 C56 C57 111.8(4) . . ?
C38 C56 C63 112.5(4) . . ?
C57 C56 C63 113.2(3) . . ?
C58 C57 C62 118.0(4) . . ?
C58 C57 C56 119.3(4) . . ?
C62 C57 C56 122.7(4) . . ?
C57 C58 C59 122.0(5) . . ?
C58 C59 C60 119.1(5) . . ?
C61 C60 C59 120.0(5) . . ?
C60 C61 C62 120.5(5) . . ?
C61 C62 C57 120.5(5) . . ?
C68 C63 C64 117.6(4) . . ?
C68 C63 C56 120.4(4) . . ?
C64 C63 C56 121.8(4) . . ?
C65 C64 C63 120.9(5) . . ?
C64 C65 C66 120.8(5) . . ?
C67 C66 C65 119.4(4) . . ?
C66 C67 C68 119.9(5) . . ?
C63 C68 C67 121.4(4) . . ?
O1 C69 S2 124.3(3) . . ?
O1 C69 S1 113.1(3) . . ?
S2 C69 S1 122.6(3) . . ?
O1 C71 C72 108.6(4) . . ?

_refine_diff_density_max         3.170
_refine_diff_density_min         -1.109
_refine_diff_density_rms         0.122



####################################################################### 
# 
# 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_shelx_CCDC10
_database_code_depnum_ccdc_archive 'CCDC 2311336'
loop_
_audit_author_name
_audit_author_address
'Oksana Danylyuk'
;Institute of Physical Chemistry of the Polish Academy of Sciences
Poland
;
_audit_update_record             
;
2024-10-30 deposited with the CCDC.	2024-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H61 Au N2 O3 S2, 3(C H2 Cl2)'
_chemical_formula_sum            'C75 H67 Au Cl6 N2 O3 S2'
_chemical_formula_weight         1518.09

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.7943(1)
_cell_length_b                   18.7129(1)
_cell_length_c                   24.2110(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.269(1)
_cell_angle_gamma                90
_cell_volume                     6903.14(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    48781
_cell_measurement_theta_min      2.5480
_cell_measurement_theta_max      30.0190

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_F_000             3072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    2.473
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81393
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.66a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2974
_diffrn_reflns_number            110109
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.056
_diffrn_reflns_theta_max         30.140
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             18874
_reflns_number_gt                16051
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.42.66a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.66a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.66a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
Two dichloromethane solvent molecules were modelled as disordered over two
positions each with the help of SAME and SIMU commands.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0316P)²+16.7991P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18874
_refine_ls_number_parameters     846
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0819
_refine_ls_wR_factor_gt          0.0758
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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
Cl1 Cl 0.7549(5) 0.5840(3) 0.7934(3) 0.136(3) Uani 0.571(9) 1 d D . P A 1
Cl2 Cl 0.66145(13) 0.45380(13) 0.78690(11) 0.0412(8) Uani 0.571(9) 1 d D . P A
1
C1S C 0.7687(6) 0.4968(5) 0.7987(5) 0.047(3) Uani 0.571(9) 1 d D . P A 1
H1S1 H 0.805993 0.484337 0.837128 0.056 Uiso 0.571(9) 1 calc R U P A 1
H1S2 H 0.798334 0.479860 0.769790 0.056 Uiso 0.571(9) 1 calc R U P A 1
Cl1A Cl 0.75504(19) 0.58961(14) 0.79132(13) 0.0287(8) Uani 0.429(9) 1 d D . P A
2
Cl2A Cl 0.7005(9) 0.4495(3) 0.8201(6) 0.177(5) Uani 0.429(9) 1 d D . P A 2
C1SA C 0.7887(13) 0.5077(8) 0.8042(11) 0.098(9) Uani 0.429(9) 1 d D . P A 2
H1S3 H 0.841207 0.506809 0.837247 0.118 Uiso 0.429(9) 1 calc R U P A 2
H1S4 H 0.805584 0.488351 0.770533 0.118 Uiso 0.429(9) 1 calc R U P A 2
Cl3 Cl 0.27045(9) 0.28250(8) 0.74292(7) 0.0778(4) Uani 1 1 d . . . . .
Cl4 Cl 0.21767(9) 0.34770(13) 0.63029(7) 0.1035(7) Uani 1 1 d . . . . .
C2S C 0.2176(3) 0.3517(3) 0.7022(2) 0.0633(13) Uani 1 1 d . . . . .
H2S1 H 0.245585 0.396982 0.718621 0.076 Uiso 1 1 calc R U . . .
H2S2 H 0.156000 0.352665 0.704649 0.076 Uiso 1 1 calc R U . . .
Cl5 Cl -0.0893(2) 0.96589(15) 0.44477(11) 0.0896(10) Uani 0.620(4) 1 d D . P B
1
Cl6 Cl -0.1255(2) 0.8350(2) 0.49543(16) 0.1009(12) Uani 0.620(4) 1 d D U P B 1
C3S C -0.1102(10) 0.9251(5) 0.4952(4) 0.118(6) Uani 0.620(4) 1 d D U P B 1
H3S1 H -0.163893 0.947189 0.501406 0.141 Uiso 0.620(4) 1 calc R U P B 1
H3S2 H -0.062045 0.936239 0.529569 0.141 Uiso 0.620(4) 1 calc R U P B 1
Cl5A Cl -0.147(2) 0.8714(14) 0.4822(14) 0.529(17) Uiso 0.380(4) 1 d D U P B 2
Cl6A Cl -0.1899(6) 0.7287(5) 0.5147(4) 0.171(3) Uiso 0.380(4) 1 d D U P B 2
C3SA C -0.1208(19) 0.8000(14) 0.5231(15) 0.173(14) Uiso 0.380(4) 1 d D U P B 2
H3S3 H -0.109835 0.816089 0.563314 0.208 Uiso 0.380(4) 1 calc R U P B 2
H3S4 H -0.064106 0.782298 0.518239 0.208 Uiso 0.380(4) 1 calc R U P B 2
Au1 Au 0.16473(2) 0.57460(2) 0.68804(2) 0.01586(3) Uani 1 1 d . . . . .
S1 S 0.05332(5) 0.49238(4) 0.67158(3) 0.02416(14) Uani 1 1 d . . . . .
S2 S -0.13528(5) 0.49083(5) 0.66524(3) 0.02905(16) Uani 1 1 d . . . . .
N1 N 0.26909(14) 0.71271(11) 0.70382(9) 0.0145(4) Uani 1 1 d . . . . .
N2 N 0.35426(14) 0.62164(12) 0.71914(9) 0.0148(4) Uani 1 1 d . . . . .
O1 O 0.47741(15) 0.34225(11) 0.73214(8) 0.0260(4) Uani 1 1 d . . . . .
O2 O 0.00102(15) 0.91348(12) 0.64749(9) 0.0289(5) Uani 1 1 d . . . . .
O3 O -0.03769(14) 0.60780(12) 0.67180(10) 0.0275(5) Uani 1 1 d . . . . .
C1 C 0.26813(16) 0.64045(13) 0.70445(10) 0.0138(5) Uani 1 1 d . . . . .
C2 C 0.40798(17) 0.68151(14) 0.72655(11) 0.0172(5) Uani 1 1 d . . . . .
H2 H 0.470313 0.681936 0.736290 0.021 Uiso 1 1 calc R U . . .
C3 C 0.35453(17) 0.73896(15) 0.71724(11) 0.0182(5) Uani 1 1 d . . . . .
H3 H 0.371795 0.787732 0.719408 0.022 Uiso 1 1 calc R U . . .
C4 C 0.38597(16) 0.54895(14) 0.72239(11) 0.0153(5) Uani 1 1 d . . . . .
C5 C 0.40004(17) 0.51857(14) 0.67305(11) 0.0166(5) Uani 1 1 d . . . . .
C6 C 0.43073(17) 0.44870(15) 0.67568(11) 0.0181(5) Uani 1 1 d . . . . .
H6 H 0.440266 0.426810 0.642427 0.022 Uiso 1 1 calc R U . . .
C7 C 0.44753(18) 0.41072(14) 0.72681(12) 0.0194(5) Uani 1 1 d . . . . .
C8 C 0.4336(2) 0.44219(16) 0.77583(12) 0.0225(6) Uani 1 1 d . . . . .
H8 H 0.445421 0.415792 0.810541 0.027 Uiso 1 1 calc R U . . .
C9 C 0.40242(18) 0.51196(15) 0.77441(11) 0.0190(5) Uani 1 1 d . . . . .
C10 C 0.3857(2) 0.54740(16) 0.82735(11) 0.0243(6) Uani 1 1 d . . . . .
H10 H 0.332209 0.577854 0.813681 0.029 Uiso 1 1 calc R U . . .
C11 C 0.4602(3) 0.59723(17) 0.85781(12) 0.0333(8) Uani 1 1 d . . . . .
C12 C 0.5456(3) 0.5889(2) 0.85527(16) 0.0426(9) Uani 1 1 d . . . . .
H12 H 0.559763 0.552362 0.831967 0.051 Uiso 1 1 calc R U . . .
C13 C 0.6118(3) 0.6337(2) 0.88663(18) 0.0580(12) Uani 1 1 d . . . . .
H13 H 0.670492 0.627074 0.884603 0.070 Uiso 1 1 calc R U . . .
C14 C 0.5931(5) 0.6865(2) 0.91984(17) 0.0666(17) Uani 1 1 d . . . . .
H14 H 0.638629 0.716614 0.940952 0.080 Uiso 1 1 calc R U . . .
C15 C 0.5084(5) 0.6963(2) 0.92294(16) 0.0686(18) Uani 1 1 d . . . . .
H15 H 0.495189 0.733508 0.945997 0.082 Uiso 1 1 calc R U . . .
C16 C 0.4414(4) 0.65152(18) 0.89224(14) 0.0492(11) Uani 1 1 d . . . . .
H16 H 0.382965 0.658149 0.894854 0.059 Uiso 1 1 calc R U . . .
C17 C 0.3641(2) 0.49204(16) 0.86790(12) 0.0239(6) Uani 1 1 d . . . . .
C18 C 0.2820(2) 0.45952(19) 0.85392(13) 0.0320(7) Uani 1 1 d . . . . .
H18 H 0.239549 0.473147 0.819878 0.038 Uiso 1 1 calc R U . . .
C19 C 0.2612(3) 0.4075(2) 0.88897(15) 0.0365(8) Uani 1 1 d . . . . .
H19 H 0.204886 0.385730 0.878952 0.044 Uiso 1 1 calc R U . . .
C20 C 0.3230(3) 0.38730(18) 0.93882(14) 0.0344(7) Uani 1 1 d . . . . .
H20 H 0.309069 0.351601 0.962900 0.041 Uiso 1 1 calc R U . . .
C21 C 0.4043(3) 0.41895(17) 0.95324(14) 0.0336(7) Uani 1 1 d . . . . .
H21 H 0.446526 0.404901 0.987251 0.040 Uiso 1 1 calc R U . . .
C22 C 0.4253(2) 0.47150(17) 0.91836(13) 0.0286(6) Uani 1 1 d . . . . .
H22 H 0.481509 0.493491 0.928896 0.034 Uiso 1 1 calc R U . . .
C23 C 0.38376(19) 0.56175(14) 0.61775(11) 0.0192(5) Uani 1 1 d . . . . .
H23 H 0.331785 0.592875 0.616409 0.023 Uiso 1 1 calc R U . . .
C24 C 0.4605(2) 0.61193(16) 0.61838(12) 0.0249(6) Uani 1 1 d . . . . .
C25 C 0.4432(3) 0.67555(17) 0.58755(13) 0.0324(7) Uani 1 1 d . . . . .
H25 H 0.384834 0.686237 0.566395 0.039 Uiso 1 1 calc R U . . .
C26 C 0.5103(3) 0.7236(2) 0.58740(16) 0.0446(10) Uani 1 1 d . . . . .
H26 H 0.497653 0.766691 0.566096 0.054 Uiso 1 1 calc R U . . .
C27 C 0.5951(3) 0.7088(2) 0.61811(16) 0.0461(10) Uani 1 1 d . . . . .
H27 H 0.640881 0.741805 0.618298 0.055 Uiso 1 1 calc R U . . .
C28 C 0.6134(3) 0.6457(2) 0.64861(16) 0.0392(8) Uani 1 1 d . . . . .
H28 H 0.671943 0.635100 0.669440 0.047 Uiso 1 1 calc R U . . .
C29 C 0.5460(2) 0.59748(18) 0.64889(14) 0.0294(7) Uani 1 1 d . . . . .
H29 H 0.558997 0.554380 0.670185 0.035 Uiso 1 1 calc R U . . .
C30 C 0.35867(18) 0.51410(15) 0.56499(11) 0.0201(5) Uani 1 1 d . . . . .
C31 C 0.42108(19) 0.48112(15) 0.54222(12) 0.0210(5) Uani 1 1 d . . . . .
H31 H 0.481611 0.490696 0.558420 0.025 Uiso 1 1 calc R U . . .
C32 C 0.3960(2) 0.43450(17) 0.49621(12) 0.0262(6) Uani 1 1 d . . . . .
H32 H 0.439301 0.411109 0.481920 0.031 Uiso 1 1 calc R U . . .
C33 C 0.3090(2) 0.4224(3) 0.47153(17) 0.0545(13) Uani 1 1 d . . . . .
H33 H 0.291436 0.390765 0.439860 0.065 Uiso 1 1 calc R U . . .
C34 C 0.2463(2) 0.4565(3) 0.4930(2) 0.0730(18) Uani 1 1 d . . . . .
H34 H 0.185685 0.449105 0.475233 0.088 Uiso 1 1 calc R U . . .
C35 C 0.2712(2) 0.5010(2) 0.54001(15) 0.0439(10) Uani 1 1 d . . . . .
H35 H 0.227793 0.522655 0.555178 0.053 Uiso 1 1 calc R U . . .
C36 C 0.4737(2) 0.30534(16) 0.67926(12) 0.0291(7) Uani 1 1 d . . . . .
H36A H 0.414652 0.310071 0.653428 0.044 Uiso 1 1 calc R U . . .
H36B H 0.487120 0.254655 0.687200 0.044 Uiso 1 1 calc R U . . .
H36C H 0.516627 0.326227 0.661220 0.044 Uiso 1 1 calc R U . . .
C37 C 0.19363(17) 0.75915(14) 0.68929(11) 0.0155(5) Uani 1 1 d . . . . .
C38 C 0.15682(17) 0.78254(14) 0.73269(11) 0.0164(5) Uani 1 1 d . . . . .
C39 C 0.09195(17) 0.83491(15) 0.71970(11) 0.0191(5) Uani 1 1 d . . . . .
H39 H 0.067155 0.852535 0.748762 0.023 Uiso 1 1 calc R U . . .
C40 C 0.06338(18) 0.86147(15) 0.66419(12) 0.0206(5) Uani 1 1 d . . . . .
C41 C 0.09855(18) 0.83537(15) 0.62113(12) 0.0216(5) Uani 1 1 d . . . . .
H41 H 0.077627 0.853257 0.583255 0.026 Uiso 1 1 calc R U . . .
C42 C 0.16363(17) 0.78367(14) 0.63276(11) 0.0179(5) Uani 1 1 d . . . . .
C43 C 0.18546(18) 0.75092(15) 0.79310(11) 0.0187(5) Uani 1 1 d . . . . .
H43 H 0.216771 0.705278 0.789936 0.022 Uiso 1 1 calc R U . . .
C44 C 0.24935(18) 0.79684(19) 0.83651(13) 0.0277(7) Uani 1 1 d . . . . .
C45 C 0.2812(2) 0.8600(2) 0.82371(19) 0.0436(9) Uani 1 1 d . . . . .
H45 H 0.265681 0.877389 0.785506 0.052 Uiso 1 1 calc R U . . .
C46 C 0.3388(3) 0.9004(2) 0.8686(2) 0.0558(12) Uani 1 1 d . . . . .
H46 H 0.361107 0.945250 0.860636 0.067 Uiso 1 1 calc R U . . .
C47 C 0.3612(3) 0.8733(3) 0.92325(18) 0.0530(11) Uani 1 1 d . . . . .
H47 H 0.397575 0.900838 0.953254 0.064 Uiso 1 1 calc R U . . .
C48 C 0.3329(3) 0.8086(3) 0.93542(18) 0.0670(16) Uani 1 1 d . . . . .
H48 H 0.352423 0.789252 0.972919 0.080 Uiso 1 1 calc R U . . .
C49 C 0.2759(3) 0.7714(3) 0.89326(15) 0.0533(12) Uani 1 1 d . . . . .
H49 H 0.253487 0.727028 0.902305 0.064 Uiso 1 1 calc R U . . .
C50 C 0.10553(19) 0.73086(16) 0.81431(11) 0.0218(5) Uani 1 1 d . . . . .
C51 C 0.06719(19) 0.77947(17) 0.84415(12) 0.0243(6) Uani 1 1 d . . . . .
H51 H 0.091524 0.825940 0.852210 0.029 Uiso 1 1 calc R U . . .
C52 C -0.0064(2) 0.76045(19) 0.86220(14) 0.0320(7) Uani 1 1 d . . . . .
H52 H -0.031906 0.793958 0.882527 0.038 Uiso 1 1 calc R U . . .
C53 C -0.0425(2) 0.6930(2) 0.85071(15) 0.0372(8) Uani 1 1 d . . . . .
H53 H -0.092748 0.680094 0.863049 0.045 Uiso 1 1 calc R U . . .
C54 C -0.0049(3) 0.6444(2) 0.82106(16) 0.0405(8) Uani 1 1 d . . . . .
H54 H -0.029600 0.598059 0.812970 0.049 Uiso 1 1 calc R U . . .
C55 C 0.0687(2) 0.66306(18) 0.80313(14) 0.0321(7) Uani 1 1 d . . . . .
H55 H 0.094124 0.629239 0.783020 0.038 Uiso 1 1 calc R U . . .
C56 C 0.1969(2) 0.75192(16) 0.58421(12) 0.0223(6) Uani 1 1 d . . . . .
H56 H 0.253390 0.727144 0.602496 0.027 Uiso 1 1 calc R U . . .
C57 C 0.2182(2) 0.81073(17) 0.54613(13) 0.0266(6) Uani 1 1 d . . . . .
C58 C 0.1583(2) 0.83384(17) 0.49617(13) 0.0301(7) Uani 1 1 d . . . . .
H58 H 0.102060 0.812075 0.484414 0.036 Uiso 1 1 calc R U . . .
C59 C 0.1799(3) 0.88831(19) 0.46342(15) 0.0394(8) Uani 1 1 d . . . . .
H59 H 0.138154 0.903735 0.429657 0.047 Uiso 1 1 calc R U . . .
C60 C 0.2612(3) 0.9201(2) 0.47939(19) 0.0507(11) Uani 1 1 d . . . . .
H60 H 0.275623 0.957432 0.456858 0.061 Uiso 1 1 calc R U . . .
C61 C 0.3216(3) 0.8974(3) 0.5285(2) 0.0596(12) Uani 1 1 d . . . . .
H61 H 0.378166 0.918732 0.539554 0.071 Uiso 1 1 calc R U . . .
C62 C 0.3001(3) 0.8431(2) 0.56214(17) 0.0441(9) Uani 1 1 d . . . . .
H62 H 0.341777 0.828336 0.596153 0.053 Uiso 1 1 calc R U . . .
C63 C 0.1346(2) 0.69516(16) 0.55085(12) 0.0256(6) Uani 1 1 d . . . . .
C64 C 0.1517(3) 0.66475(18) 0.50250(15) 0.0410(9) Uani 1 1 d . . . . .
H64 H 0.201773 0.679736 0.490765 0.049 Uiso 1 1 calc R U . . .
C65 C 0.0965(4) 0.6125(2) 0.47097(15) 0.0543(13) Uani 1 1 d . . . . .
H65 H 0.109124 0.592523 0.437980 0.065 Uiso 1 1 calc R U . . .
C66 C 0.0248(4) 0.5901(2) 0.48706(16) 0.0544(13) Uani 1 1 d . . . . .
H66 H -0.014125 0.556147 0.464627 0.065 Uiso 1 1 calc R U . . .
C67 C 0.0094(3) 0.6173(2) 0.53622(17) 0.0485(10) Uani 1 1 d . . . . .
H67 H -0.038798 0.599857 0.548933 0.058 Uiso 1 1 calc R U . . .
C68 C 0.0634(2) 0.6700(2) 0.56761(14) 0.0361(8) Uani 1 1 d . . . . .
H68 H 0.051001 0.688757 0.601071 0.043 Uiso 1 1 calc R U . . .
C69 C -0.0357(2) 0.94231(18) 0.69077(14) 0.0305(7) Uani 1 1 d . . . . .
H69A H -0.065966 0.904355 0.705944 0.046 Uiso 1 1 calc R U . . .
H69B H -0.077592 0.980150 0.674221 0.046 Uiso 1 1 calc R U . . .
H69C H 0.011327 0.962162 0.721814 0.046 Uiso 1 1 calc R U . . .
C70 C -0.04366(19) 0.53674(16) 0.66970(12) 0.0227(6) Uani 1 1 d . . . . .
C71 C -0.1180(2) 0.64793(19) 0.67021(16) 0.0350(7) Uani 1 1 d . . . . .
H71A H -0.140299 0.635207 0.703517 0.042 Uiso 1 1 calc R U . . .
H71B H -0.164016 0.636671 0.634772 0.042 Uiso 1 1 calc R U . . .
C72 C -0.0954(3) 0.7254(2) 0.6719(2) 0.0508(11) Uani 1 1 d . . . . .
H72A H -0.047363 0.735297 0.705938 0.076 Uiso 1 1 calc R U . . .
H72B H -0.146866 0.753830 0.673268 0.076 Uiso 1 1 calc R U . . .
H72C H -0.076996 0.737970 0.637466 0.076 Uiso 1 1 calc R U . . .


_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
Cl1 C1S 1.648(10) . ?
Cl2 C1S 1.828(10) . ?
Cl1A C1SA 1.626(13) . ?
Cl2A C1SA 1.887(14) . ?
Cl3 C2S 1.706(5) . ?
Cl4 C2S 1.743(6) . ?
Cl5 C3S 1.547(12) . ?
Cl6 C3S 1.704(10) . ?
Cl5A C3SA 1.65(2) . ?
Cl6A C3SA 1.701(19) . ?
Au1 C1 2.000(3) . ?
Au1 S1 2.2921(7) . ?
S1 C70 1.732(3) . ?
S2 C70 1.662(3) . ?
N1 C1 1.352(3) . ?
N1 C3 1.392(3) . ?
N1 C37 1.442(3) . ?
N2 C1 1.359(3) . ?
N2 C2 1.388(3) . ?
N2 C4 1.444(3) . ?
O1 C7 1.360(3) . ?
O1 C36 1.442(3) . ?
O2 C40 1.368(3) . ?
O2 C69 1.430(4) . ?
O3 C70 1.333(4) . ?
O3 C71 1.466(4) . ?
C2 C3 1.349(4) . ?
C4 C5 1.393(3) . ?
C4 C9 1.400(4) . ?
C5 C6 1.390(4) . ?
C5 C23 1.527(4) . ?
C6 C7 1.391(4) . ?
C7 C8 1.393(4) . ?
C8 C9 1.393(4) . ?
C9 C10 1.527(4) . ?
C10 C17 1.526(4) . ?
C10 C11 1.531(5) . ?
C11 C12 1.375(6) . ?
C11 C16 1.395(5) . ?
C12 C13 1.398(6) . ?
C13 C14 1.353(7) . ?
C14 C15 1.372(8) . ?
C15 C16 1.399(7) . ?
C17 C18 1.391(5) . ?
C17 C22 1.398(4) . ?
C18 C19 1.386(5) . ?
C19 C20 1.390(5) . ?
C20 C21 1.373(5) . ?
C21 C22 1.392(4) . ?
C23 C30 1.522(4) . ?
C23 C24 1.530(4) . ?
C24 C29 1.386(5) . ?
C24 C25 1.393(4) . ?
C25 C26 1.391(5) . ?
C26 C27 1.379(6) . ?
C27 C28 1.382(6) . ?
C28 C29 1.396(5) . ?
C30 C35 1.376(4) . ?
C30 C31 1.394(4) . ?
C31 C32 1.388(4) . ?
C32 C33 1.366(5) . ?
C33 C34 1.390(6) . ?
C34 C35 1.381(5) . ?
C37 C38 1.399(4) . ?
C37 C42 1.402(4) . ?
C38 C39 1.393(4) . ?
C38 C43 1.531(4) . ?
C39 C40 1.392(4) . ?
C40 C41 1.392(4) . ?
C41 C42 1.385(4) . ?
C42 C56 1.528(4) . ?
C43 C44 1.518(4) . ?
C43 C50 1.530(4) . ?
C44 C45 1.352(5) . ?
C44 C49 1.410(5) . ?
C45 C46 1.435(6) . ?
C46 C47 1.373(7) . ?
C47 C48 1.351(7) . ?
C48 C49 1.361(6) . ?
C50 C55 1.392(4) . ?
C50 C51 1.395(4) . ?
C51 C52 1.391(4) . ?
C52 C53 1.383(5) . ?
C53 C54 1.385(5) . ?
C54 C55 1.388(5) . ?
C56 C63 1.526(4) . ?
C56 C57 1.529(4) . ?
C57 C62 1.388(5) . ?
C57 C58 1.394(4) . ?
C58 C59 1.388(4) . ?
C59 C60 1.375(6) . ?
C60 C61 1.383(7) . ?
C61 C62 1.398(5) . ?
C63 C68 1.375(5) . ?
C63 C64 1.391(4) . ?
C64 C65 1.396(6) . ?
C65 C66 1.356(7) . ?
C66 C67 1.374(6) . ?
C67 C68 1.392(5) . ?
C71 C72 1.491(5) . ?

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
Cl1 C1S Cl2 109.0(6) . . ?
Cl1A C1SA Cl2A 111.2(8) . . ?
Cl3 C2S Cl4 114.6(3) . . ?
Cl5 C3S Cl6 123.4(8) . . ?
Cl5A C3SA Cl6A 121(2) . . ?
C1 Au1 S1 175.78(7) . . ?
C70 S1 Au1 108.41(10) . . ?
C1 N1 C3 111.3(2) . . ?
C1 N1 C37 126.5(2) . . ?
C3 N1 C37 122.2(2) . . ?
C1 N2 C2 111.1(2) . . ?
C1 N2 C4 124.5(2) . . ?
C2 N2 C4 124.2(2) . . ?
C7 O1 C36 115.8(2) . . ?
C40 O2 C69 116.8(2) . . ?
C70 O3 C71 117.2(2) . . ?
N1 C1 N2 104.4(2) . . ?
N1 C1 Au1 128.65(19) . . ?
N2 C1 Au1 126.95(19) . . ?
C3 C2 N2 106.7(2) . . ?
C2 C3 N1 106.5(2) . . ?
C5 C4 C9 122.4(2) . . ?
C5 C4 N2 118.0(2) . . ?
C9 C4 N2 119.6(2) . . ?
C6 C5 C4 118.5(2) . . ?
C6 C5 C23 120.9(2) . . ?
C4 C5 C23 120.5(2) . . ?
C5 C6 C7 120.3(2) . . ?
O1 C7 C6 123.1(2) . . ?
O1 C7 C8 116.5(2) . . ?
C6 C7 C8 120.4(2) . . ?
C9 C8 C7 120.6(3) . . ?
C8 C9 C4 117.8(2) . . ?
C8 C9 C10 121.7(2) . . ?
C4 C9 C10 120.5(2) . . ?
C17 C10 C9 111.3(2) . . ?
C17 C10 C11 112.2(2) . . ?
C9 C10 C11 112.8(3) . . ?
C12 C11 C16 118.4(4) . . ?
C12 C11 C10 123.3(3) . . ?
C16 C11 C10 118.3(4) . . ?
C11 C12 C13 120.6(4) . . ?
C14 C13 C12 120.8(5) . . ?
C13 C14 C15 119.8(4) . . ?
C14 C15 C16 120.2(4) . . ?
C11 C16 C15 120.2(5) . . ?
C18 C17 C22 118.6(3) . . ?
C18 C17 C10 119.5(3) . . ?
C22 C17 C10 121.9(3) . . ?
C19 C18 C17 120.9(3) . . ?
C18 C19 C20 119.8(3) . . ?
C21 C20 C19 120.0(3) . . ?
C20 C21 C22 120.5(3) . . ?
C21 C22 C17 120.3(3) . . ?
C30 C23 C5 111.9(2) . . ?
C30 C23 C24 113.5(2) . . ?
C5 C23 C24 111.5(2) . . ?
C29 C24 C25 118.6(3) . . ?
C29 C24 C23 123.0(3) . . ?
C25 C24 C23 118.4(3) . . ?
C26 C25 C24 120.8(4) . . ?
C27 C26 C25 120.1(4) . . ?
C26 C27 C28 119.8(3) . . ?
C27 C28 C29 120.1(4) . . ?
C24 C29 C28 120.6(3) . . ?
C35 C30 C31 118.7(3) . . ?
C35 C30 C23 118.9(3) . . ?
C31 C30 C23 122.4(3) . . ?
C32 C31 C30 120.9(3) . . ?
C33 C32 C31 119.8(3) . . ?
C32 C33 C34 119.6(3) . . ?
C35 C34 C33 120.5(3) . . ?
C30 C35 C34 120.4(3) . . ?
C38 C37 C42 122.0(2) . . ?
C38 C37 N1 119.1(2) . . ?
C42 C37 N1 118.7(2) . . ?
C39 C38 C37 118.5(2) . . ?
C39 C38 C43 120.2(2) . . ?
C37 C38 C43 121.3(2) . . ?
C40 C39 C38 120.1(2) . . ?
O2 C40 C39 124.4(3) . . ?
O2 C40 C41 115.2(2) . . ?
C39 C40 C41 120.4(2) . . ?
C42 C41 C40 120.9(2) . . ?
C41 C42 C37 118.0(2) . . ?
C41 C42 C56 120.1(2) . . ?
C37 C42 C56 121.8(2) . . ?
C44 C43 C50 111.3(2) . . ?
C44 C43 C38 114.7(2) . . ?
C50 C43 C38 110.7(2) . . ?
C45 C44 C49 119.1(3) . . ?
C45 C44 C43 123.8(3) . . ?
C49 C44 C43 117.2(3) . . ?
C44 C45 C46 119.1(4) . . ?
C47 C46 C45 119.1(4) . . ?
C48 C47 C46 121.6(4) . . ?
C47 C48 C49 119.1(5) . . ?
C48 C49 C44 121.8(5) . . ?
C55 C50 C51 118.6(3) . . ?
C55 C50 C43 119.9(3) . . ?
C51 C50 C43 121.5(3) . . ?
C52 C51 C50 120.5(3) . . ?
C53 C52 C51 120.3(3) . . ?
C52 C53 C54 119.5(3) . . ?
C53 C54 C55 120.4(3) . . ?
C54 C55 C50 120.7(3) . . ?
C63 C56 C42 111.9(2) . . ?
C63 C56 C57 113.3(2) . . ?
C42 C56 C57 111.0(2) . . ?
C62 C57 C58 118.5(3) . . ?
C62 C57 C56 118.9(3) . . ?
C58 C57 C56 122.6(3) . . ?
C59 C58 C57 120.7(3) . . ?
C60 C59 C58 120.6(4) . . ?
C59 C60 C61 119.4(3) . . ?
C60 C61 C62 120.4(4) . . ?
C57 C62 C61 120.4(4) . . ?
C68 C63 C64 117.6(3) . . ?
C68 C63 C56 123.1(3) . . ?
C64 C63 C56 119.3(3) . . ?
C63 C64 C65 121.0(4) . . ?
C66 C65 C64 120.5(4) . . ?
C65 C66 C67 119.1(4) . . ?
C66 C67 C68 120.7(4) . . ?
C63 C68 C67 120.9(3) . . ?
O3 C70 S2 124.7(2) . . ?
O3 C70 S1 115.1(2) . . ?
S2 C70 S1 120.18(18) . . ?
O3 C71 C72 107.3(3) . . ?

_refine_diff_density_max         1.702
_refine_diff_density_min         -1.337
_refine_diff_density_rms         0.102


