# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_AuSac
_database_code_depnum_ccdc_archive 'CCDC 2142915'
loop_
_audit_author_name
_audit_author_address
'Annalisa Guerri'
;University of Florence
Italy
;
_audit_update_record             
;
2022-01-18 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT213_shelx               
;
PROBLEM: Atom C4              has ADP max/min Ratio .....        4.3 prolat
RESPONSE: The percentage of heavy atoms in the unit cell is high compare to the ligther atoms hence the 
absorption correction could not have efficiently worked and some lighter atoms could be affected by 
this effect.
This same explanation can work for justifying other B and C alerts present for this structure.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H24 Au O2 P S'
_chemical_formula_weight         496.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

_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'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   43.937(2)
_cell_length_b                   12.2850(6)
_cell_length_c                   12.9940(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7013.7(6)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9889
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      36.65

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_F_000             3840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    8.599
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.20515
_exptl_absorpt_correction_T_max  0.50007
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36070
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_limit_h_min       -69
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.672
_diffrn_reflns_theta_max         34.335
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7292
_reflns_number_gt                6965
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.916
_reflns_Friedel_fraction_max     0.983
_reflns_Friedel_fraction_full    0.997

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'WINGX (Farrugia, 2012)'
_computing_publication_material  'PARST (Nardelli, 1995)'
_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)+59.4510P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3126 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.070(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7292
_refine_ls_number_parameters     185
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_ref         0.0624
_refine_ls_wR_factor_gt          0.0617
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_restrained_S_all      1.194
_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 0.48908(2) 0.61617(2) 0.57342(4) 0.01982(4) Uani 1 1 d . . . . .
P1 P 0.52687(4) 0.69949(13) 0.66286(12) 0.0241(3) Uani 1 1 d . . . . .
C1 C 0.5516(3) 0.7785(10) 0.5820(8) 0.080(4) Uani 1 1 d . . . . .
H1A H 0.566870 0.814722 0.626305 0.096 Uiso 1 1 calc R U . . .
H1B H 0.562718 0.727952 0.536043 0.096 Uiso 1 1 calc R U . . .
C2 C 0.5369(6) 0.8621(13) 0.5179(13) 0.143(10) Uani 1 1 d . . . . .
H2A H 0.523913 0.826844 0.466359 0.214 Uiso 1 1 calc R U . . .
H2B H 0.552514 0.905542 0.483077 0.214 Uiso 1 1 calc R U . . .
H2C H 0.524441 0.909603 0.561453 0.214 Uiso 1 1 calc R U . . .
C3 C 0.5143(2) 0.7892(9) 0.7637(8) 0.056(3) Uani 1 1 d . . . . .
H3A H 0.512682 0.746109 0.827863 0.067 Uiso 1 1 calc R U . . .
H3B H 0.530380 0.844481 0.774830 0.067 Uiso 1 1 calc R U . . .
C4 C 0.4861(4) 0.8451(18) 0.7489(18) 0.166(12) Uani 1 1 d . . . . .
H4A H 0.490088 0.917016 0.719104 0.249 Uiso 1 1 calc R U . . .
H4B H 0.475838 0.853663 0.815329 0.249 Uiso 1 1 calc R U . . .
H4C H 0.473179 0.803028 0.702211 0.249 Uiso 1 1 calc R U . . .
C5 C 0.5553(3) 0.6127(9) 0.7230(10) 0.072(4) Uani 1 1 d . . . . .
H5A H 0.566249 0.574257 0.667254 0.087 Uiso 1 1 calc R U . . .
H5B H 0.570199 0.660685 0.757499 0.087 Uiso 1 1 calc R U . . .
C6 C 0.5461(5) 0.5347(10) 0.7943(13) 0.138(9) Uani 1 1 d . . . . .
H6A H 0.533271 0.569092 0.846814 0.207 Uiso 1 1 calc R U . . .
H6B H 0.564036 0.502552 0.827092 0.207 Uiso 1 1 calc R U . . .
H6C H 0.534455 0.477630 0.759207 0.207 Uiso 1 1 calc R U . . .
S1 S 0.45035(3) 0.54183(11) 0.47384(11) 0.0230(3) Uani 1 1 d . . . . .
C7 C 0.42473(13) 0.6495(4) 0.4490(4) 0.0196(9) Uani 1 1 d . . . . .
C8 C 0.42423(13) 0.7483(5) 0.5041(4) 0.0229(10) Uani 1 1 d . . . . .
H8 H 0.438665 0.759766 0.557498 0.027 Uiso 1 1 calc R U . . .
C9 C 0.40334(14) 0.8287(5) 0.4826(5) 0.0263(11) Uani 1 1 d . . . . .
H9 H 0.403556 0.894301 0.521265 0.032 Uiso 1 1 calc R U . . .
C10 C 0.38194(15) 0.8150(6) 0.4049(5) 0.0302(12) Uani 1 1 d . . . . .
H10 H 0.367570 0.870677 0.390195 0.036 Uiso 1 1 calc R U . . .
C11 C 0.38195(14) 0.7186(5) 0.3492(4) 0.0268(11) Uani 1 1 d . . . . .
H11 H 0.367340 0.708075 0.296203 0.032 Uiso 1 1 calc R U . . .
C12 C 0.40299(13) 0.6374(4) 0.3699(4) 0.0195(9) Uani 1 1 d . . . . .
O1 O 0.41794(11) 0.5243(4) 0.2273(4) 0.0332(10) Uani 1 1 d . . . . .
O2 O 0.38334(13) 0.4624(4) 0.3395(4) 0.0373(12) Uani 1 1 d . . . . .
C13 C 0.40325(13) 0.5368(5) 0.3036(4) 0.0231(10) Uani 1 1 d . . . . .
C14 C 0.3826(2) 0.3584(6) 0.2861(6) 0.0389(17) Uani 1 1 d . . . . .
H14A H 0.386899 0.369747 0.212052 0.047 Uiso 1 1 calc R U . . .
H14B H 0.362102 0.325740 0.292442 0.047 Uiso 1 1 calc R U . . .
C15 C 0.4053(2) 0.2844(7) 0.3298(9) 0.053(2) Uani 1 1 d . . . . .
H15A H 0.425747 0.310473 0.312693 0.079 Uiso 1 1 calc R U . . .
H15B H 0.402370 0.211304 0.301303 0.079 Uiso 1 1 calc R U . . .
H15C H 0.402917 0.281919 0.404781 0.079 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 P1 2.2704(15) . ?
Au1 S1 2.3246(14) . ?
Au1 Au1 3.0112(4) 2_665 ?
P1 C1 1.796(9) . ?
P1 C3 1.799(8) . ?
P1 C5 1.818(10) . ?
C1 C2 1.47(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.428(17) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.39(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
S1 C7 1.766(6) . ?
C7 C12 1.410(8) . ?
C7 C8 1.411(8) . ?
C8 C9 1.377(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.507(8) . ?
O1 C13 1.194(7) . ?
O2 C13 1.348(7) . ?
O2 C14 1.455(8) . ?
C14 C15 1.463(13) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 S1 175.80(6) . . ?
P1 Au1 Au1 101.21(4) . 2_665 ?
S1 Au1 Au1 82.00(3) . 2_665 ?
C1 P1 C3 106.3(5) . . ?
C1 P1 C5 98.8(7) . . ?
C3 P1 C5 104.9(5) . . ?
C1 P1 Au1 112.7(3) . . ?
C3 P1 Au1 115.1(3) . . ?
C5 P1 Au1 117.2(3) . . ?
C2 C1 P1 116.3(12) . . ?
C2 C1 H1A 108.2 . . ?
P1 C1 H1A 108.2 . . ?
C2 C1 H1B 108.2 . . ?
P1 C1 H1B 108.2 . . ?
H1A C1 H1B 107.4 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 P1 117.5(9) . . ?
C4 C3 H3A 107.9 . . ?
P1 C3 H3A 107.9 . . ?
C4 C3 H3B 107.9 . . ?
P1 C3 H3B 107.9 . . ?
H3A C3 H3B 107.2 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 P1 119.4(12) . . ?
C6 C5 H5A 107.5 . . ?
P1 C5 H5A 107.5 . . ?
C6 C5 H5B 107.5 . . ?
P1 C5 H5B 107.5 . . ?
H5A C5 H5B 107.0 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 S1 Au1 105.93(19) . . ?
C12 C7 C8 116.8(5) . . ?
C12 C7 S1 119.1(4) . . ?
C8 C7 S1 124.1(4) . . ?
C9 C8 C7 121.6(5) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C8 C9 C10 120.8(6) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C11 C10 C9 118.8(6) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C12 C11 C10 120.8(6) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C7 121.2(5) . . ?
C11 C12 C13 119.0(5) . . ?
C7 C12 C13 119.8(5) . . ?
C13 O2 C14 116.4(5) . . ?
O1 C13 O2 123.5(6) . . ?
O1 C13 C12 125.7(5) . . ?
O2 C13 C12 110.7(5) . . ?
O2 C14 C15 110.2(7) . . ?
O2 C14 H14A 109.6 . . ?
C15 C14 H14A 109.6 . . ?
O2 C14 H14B 109.6 . . ?
C15 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

_refine_diff_density_max         1.537
_refine_diff_density_min         -1.217
_refine_diff_density_rms         0.133


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane/Chloroform'
