# Supplementary Information (SI) for Dalton Transactions.
# 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_appr2_0p57GPa
_database_code_depnum_ccdc_archive 'CCDC 2370854'
loop_
_audit_author_name
_audit_author_address
'Roza Jastrzebska'
;University of Warsaw
Poland
;
_audit_update_record             
;
2024-07-24 deposited with the CCDC.	2025-01-09 downloaded from the CCDC.
;
_audit_creation_date             2024-03-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H22 Au O P'
_chemical_formula_sum            'C15 H22 Au O P'
_chemical_formula_weight         446.26
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C15 H22 O P Au'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0013 0.0009 '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'
O O 0.0058 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0671 0.0586 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -0.6570 6.0260 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P b 21 a'
_space_group_name_Hall           'P -2a -2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, y, -z'
'-x+1/2, y+1/2, z'
'-x, y+1/2, -z'

_cell_length_a                   17.1700(18)
_cell_length_b                   9.9744(5)
_cell_length_c                   17.6072(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3015.4(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7718
_cell_measurement_temperature    295.8(2)
_cell_measurement_theta_max      21.2490
_cell_measurement_theta_min      2.0500
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.325
_exptl_absorpt_correction_T_max  0.62791
_exptl_absorpt_correction_T_min  0.62006
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.966
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1712
_exptl_crystal_preparation       
'Mounted in a Diamond-Anvil Cell using silicone oil as pressure medium.,Luminescent'
_exptl_crystal_pressure_history  
'Pressurized to 0.57 GPa and left to stabilize over ? hours.'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
High-pressure measurement at 0.57(5) GPa in a Merill-Basset Diamond Anvil Cell
with effective opening angle of 52 deg. and silicone oil used as a pressure medium.
Pressure determined by monitoring the shift of the ruby R1-fluorescence line.
;
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1107
_diffrn_reflns_av_unetI/netI     0.0869
_diffrn_reflns_Laue_measured_fraction_full 0.906
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31068
_diffrn_reflns_point_group_measured_fraction_full 0.907
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         21.893
_diffrn_reflns_theta_min         1.872
_diffrn_ambient_environment      'Diamond Anvil Cell filled with silicone oil'
_diffrn_ambient_pressure         570000
_diffrn_ambient_temperature      295.8(2)
_diffrn_crystal_treatment        
'pressurized rapidly in silicone oil as a hydrostatic medium'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0128
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.906
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00   5.00   1.00   80.00    --  -25.00 114.00 -45.00   89
  2  ω    -24.00  29.00   1.00   80.00    --  -25.00 -39.00-167.00   53
  3  ω    -21.00  10.00   1.00   80.00    --  -25.00  67.00 -23.00   31
  4  ω    -10.00  21.00   1.00   80.00    --  -25.00 -97.00-143.00   31
  5  ω     15.00  43.00   1.00   80.00    --  -25.00 -26.00   8.00   28
  6  ω    -96.00 -15.00   1.00   80.00    --  -25.00 135.00 123.00   81
  7  ω    -55.00  24.00   1.00   80.00    --  -25.00  53.00 162.00   79
  8  ω    -29.00  27.00   1.00   80.00    --   25.08  39.00 167.00   56
  9  ω    -20.00  57.00   1.00   80.00    --   25.08 -67.00  23.00   77
 10  ω    -12.00   6.00   1.00   80.00    --   25.08  97.00 143.00   18
 11  ω    -28.00  51.00   1.00   80.00    --   25.08 -39.00-167.00   79
 12  ω    -54.00  38.00   1.00   80.00    --   25.08  26.00  -8.00   92
 13  ω    -16.00   4.00   1.00   80.00    --   25.08  97.00 -35.00   20
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 
'Diamond Anvil Cell, effective opening angle 52 deg.'
_diffrn_orient_matrix_axis[1]    matrixX
_diffrn_orient_matrix_axis[2]    matrixY
_diffrn_orient_matrix_axis[3]    matrixZ
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0259762790
_diffrn_orient_matrix_UB_12      0.0191461404
_diffrn_orient_matrix_UB_13      -0.0032118536
_diffrn_orient_matrix_UB_21      -0.0144909188
_diffrn_orient_matrix_UB_22      0.0163552461
_diffrn_orient_matrix_UB_23      -0.0410752654
_diffrn_orient_matrix_UB_31      -0.0134282048
_diffrn_orient_matrix_UB_32      0.0193172718
_diffrn_orient_matrix_UB_33      0.0380028220
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.56087
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Ag) X-ray Source'
_reflns_Friedel_coverage         0.881
_reflns_Friedel_fraction_full    0.908
_reflns_Friedel_fraction_max     0.838
_reflns_number_gt                4311
_reflns_number_total             6258
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.516
_refine_diff_density_min         -1.701
_refine_diff_density_rms         0.215
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.52(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6258
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0476
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0217P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0910
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.48(4)
 0.52(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C10(H10a,H10b), C30(H30a,H30b), C32(H32a,H32b), C12(H12a,H12b), C14(H14a,
 H14b), C34(H34a,H34b)
3.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C24(H24), C28(H28), C25(H25), C7(H7), C8(H8), C4(H4), C5(H5)
3.c Idealised Me refined as rotating group:
 C11(H11a,H11b,H11c), C31(H31a,H31b,H31c), C9(H9a,H9b,H9c), C35(H35a,H35b,
 H35c), C33(H33a,H33b,H33c), C15(H15a,H15b,H15c), C13(H13a,H13b,H13c), C29(H29a,
 H29b,H29c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au2 Au 0.63232(3) -0.00225(4) 0.42295(6) 0.0350(2) Uani 1 1 d . . . . .
Au1 Au 0.37565(3) 0.70049(5) 0.07598(6) 0.0351(2) Uani 1 1 d . . . . .
P1 P 0.3761(2) 0.8933(11) 0.0037(4) 0.032(2) Uani 1 1 d . . . . .
P2 P 0.6270(2) -0.1909(11) 0.4975(4) 0.027(2) Uani 1 1 d . . . . .
C23 C 0.6345(9) 0.413(3) 0.3036(17) 0.037(7) Uani 1 1 d . . . . .
C21 C 0.6333(9) 0.173(3) 0.3682(16) 0.038(8) Uani 1 1 d . . . . .
C26 C 0.6367(10) 0.670(2) 0.2349(15) 0.037(6) Uani 1 1 d . . . . .
C22 C 0.6342(9) 0.282(3) 0.3369(15) 0.030(6) Uani 1 1 d . . . . .
O2 O 0.6435(8) 0.7906(16) 0.1985(10) 0.057(5) Uani 1 1 d . . . . .
C1 C 0.3751(10) 0.522(4) 0.1329(16) 0.043(8) Uani 1 1 d . . . . .
C2 C 0.3774(10) 0.413(3) 0.1563(17) 0.042(7) Uani 1 1 d . . . . .
C27 C 0.5692(10) 0.6159(18) 0.2636(12) 0.039(5) Uani 1 1 d . . . . .
H27 H 0.522960 0.664071 0.260641 0.047 Uiso 1 1 calc R U . . .
C24 C 0.7024(9) 0.4701(15) 0.2745(11) 0.035(5) Uani 1 1 d . . . . .
H24 H 0.748375 0.420955 0.276554 0.042 Uiso 1 1 calc R U . . .
C28 C 0.5696(9) 0.4890(18) 0.2974(10) 0.038(5) Uani 1 1 d . . . . .
H28 H 0.522977 0.455493 0.316454 0.046 Uiso 1 1 calc R U . . .
C25 C 0.7043(10) 0.5950(16) 0.2431(12) 0.041(6) Uani 1 1 d . . . . .
H25 H 0.751608 0.630486 0.227020 0.049 Uiso 1 1 calc R U . . .
C7 C 0.4485(11) 0.111(2) 0.2675(14) 0.047(6) Uani 1 1 d . . . . .
H7 H 0.492775 0.084436 0.293989 0.057 Uiso 1 1 calc R U . . .
C8 C 0.4438(10) 0.2384(18) 0.2337(13) 0.043(6) Uani 1 1 d . . . . .
H8 H 0.484858 0.298139 0.239925 0.052 Uiso 1 1 calc R U . . .
C3 C 0.3793(10) 0.278(3) 0.1911(16) 0.034(6) Uani 1 1 d . . . . .
C10 C 0.4043(10) 0.8618(13) -0.0978(10) 0.034(4) Uani 1 1 d . . . . .
H10A H 0.381326 0.931081 -0.129314 0.041 Uiso 1 1 calc R U . . .
H10B H 0.460414 0.869246 -0.102278 0.041 Uiso 1 1 calc R U . . .
C11 C 0.3792(9) 0.7251(19) -0.1284(16) 0.052(7) Uani 1 1 d . . . . .
H11A H 0.398036 0.714401 -0.179341 0.078 Uiso 1 1 calc R U . . .
H11B H 0.323383 0.719339 -0.128157 0.078 Uiso 1 1 calc R U . . .
H11C H 0.400403 0.655619 -0.096799 0.078 Uiso 1 1 calc R U . . .
C31 C 0.6586(10) -0.0337(19) 0.6272(13) 0.045(5) Uani 1 1 d . . . . .
H31A H 0.668449 0.036875 0.591376 0.068 Uiso 1 1 calc R U . . .
H31B H 0.691583 -0.022254 0.670726 0.068 Uiso 1 1 calc R U . . .
H31C H 0.605050 -0.030744 0.642735 0.068 Uiso 1 1 calc R U . . .
C30 C 0.6758(10) -0.1697(14) 0.5899(10) 0.037(5) Uani 1 1 d . . . . .
H30A H 0.659062 -0.240677 0.623819 0.045 Uiso 1 1 calc R U . . .
H30B H 0.731576 -0.178493 0.582819 0.045 Uiso 1 1 calc R U . . .
O1 O 0.4003(10) -0.0948(19) 0.2972(11) 0.066(5) Uani 1 1 d . . . . .
C4 C 0.3214(9) 0.1888(17) 0.1853(11) 0.039(4) Uani 1 1 d . . . . .
H4 H 0.277657 0.210231 0.156566 0.046 Uiso 1 1 calc R U . . .
C32 C 0.6694(9) -0.3409(14) 0.4553(12) 0.045(5) Uani 1 1 d . . . . .
H32A H 0.646122 -0.355026 0.405801 0.055 Uiso 1 1 calc R U . . .
H32B H 0.724698 -0.325894 0.447784 0.055 Uiso 1 1 calc R U . . .
C12 C 0.2852(8) 0.9784(18) -0.0013(12) 0.050(6) Uani 1 1 d . . . . .
H12A H 0.270833 1.008252 0.049268 0.060 Uiso 1 1 calc R U . . .
H12B H 0.291003 1.057254 -0.032967 0.060 Uiso 1 1 calc R U . . .
C14 C 0.4417(9) 1.0202(14) 0.0354(11) 0.039(4) Uani 1 1 d . . . . .
H14A H 0.431538 1.037915 0.088619 0.046 Uiso 1 1 calc R U . . .
H14B H 0.494428 0.986213 0.031340 0.046 Uiso 1 1 calc R U . . .
C9 C 0.3486(11) -0.1985(18) 0.2849(13) 0.064(7) Uani 1 1 d . . . . .
H9A H 0.343435 -0.213863 0.231320 0.095 Uiso 1 1 calc R U . . .
H9B H 0.298752 -0.175333 0.305833 0.095 Uiso 1 1 calc R U . . .
H9C H 0.367652 -0.278307 0.309017 0.095 Uiso 1 1 calc R U . . .
C35 C 0.4798(9) -0.2560(17) 0.4526(12) 0.050(6) Uani 1 1 d . . . . .
H35A H 0.480884 -0.178450 0.420280 0.074 Uiso 1 1 calc R U . . .
H35B H 0.427172 -0.273760 0.467911 0.074 Uiso 1 1 calc R U . . .
H35C H 0.499908 -0.331909 0.425352 0.074 Uiso 1 1 calc R U . . .
C34 C 0.5308(9) -0.2299(17) 0.5239(12) 0.043(5) Uani 1 1 d . . . . .
H34A H 0.530746 -0.309025 0.555990 0.052 Uiso 1 1 calc R U . . .
H34B H 0.508936 -0.156224 0.552886 0.052 Uiso 1 1 calc R U . . .
C6 C 0.3885(12) 0.030(2) 0.2606(15) 0.042(7) Uani 1 1 d . . . . .
C5 C 0.3252(11) 0.0626(17) 0.2218(14) 0.045(6) Uani 1 1 d . . . . .
H5 H 0.283564 0.003276 0.218563 0.054 Uiso 1 1 calc R U . . .
C33 C 0.6588(12) -0.4676(17) 0.5025(14) 0.064(7) Uani 1 1 d . . . . .
H33A H 0.681682 -0.542282 0.476274 0.097 Uiso 1 1 calc R U . . .
H33B H 0.604254 -0.483994 0.509979 0.097 Uiso 1 1 calc R U . . .
H33C H 0.683788 -0.456422 0.550821 0.097 Uiso 1 1 calc R U . . .
C15 C 0.4366(11) 1.1537(14) -0.0087(13) 0.058(7) Uani 1 1 d . . . . .
H15A H 0.449591 1.138651 -0.060982 0.086 Uiso 1 1 calc R U . . .
H15B H 0.472360 1.217118 0.012900 0.086 Uiso 1 1 calc R U . . .
H15C H 0.384535 1.188508 -0.005260 0.086 Uiso 1 1 calc R U . . .
C13 C 0.2207(9) 0.8930(16) -0.0326(12) 0.058(6) Uani 1 1 d . . . . .
H13A H 0.227016 0.884003 -0.086544 0.087 Uiso 1 1 calc R U . . .
H13B H 0.171429 0.934551 -0.021976 0.087 Uiso 1 1 calc R U . . .
H13C H 0.222371 0.806031 -0.009370 0.087 Uiso 1 1 calc R U . . .
C29 C 0.5783(11) 0.8754(18) 0.1998(14) 0.071(7) Uani 1 1 d . . . . .
H29A H 0.538043 0.838408 0.168219 0.107 Uiso 1 1 calc R U . . .
H29B H 0.592668 0.962312 0.180987 0.107 Uiso 1 1 calc R U . . .
H29C H 0.559505 0.883502 0.250904 0.107 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
Au2 P2 2.296(9) . ?
Au2 C21 1.99(3) . ?
Au1 P1 2.306(10) . ?
Au1 C1 2.04(3) . ?
P1 C10 1.878(18) . ?
P1 C12 1.779(15) . ?
P1 C14 1.784(17) . ?
P2 C30 1.843(18) . ?
P2 C32 1.822(17) . ?
P2 C34 1.760(17) . ?
C23 C22 1.43(4) . ?
C23 C24 1.40(2) . ?
C23 C28 1.35(2) . ?
C21 C22 1.22(4) . ?
C26 O2 1.37(3) . ?
C26 C27 1.37(3) . ?
C26 C25 1.39(2) . ?
O2 C29 1.40(2) . ?
C1 C2 1.17(4) . ?
C2 C3 1.48(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.40(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.36(2) . ?
C28 H28 0.9300 . ?
C25 H25 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.41(3) . ?
C7 C6 1.32(3) . ?
C8 H8 0.9300 . ?
C8 C3 1.39(3) . ?
C3 C4 1.34(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.53(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C30 1.53(2) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
O1 C9 1.38(2) . ?
O1 C6 1.41(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.41(2) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.52(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.50(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.54(2) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 C34 1.55(2) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C6 C5 1.32(3) . ?
C5 H5 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

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
C21 Au2 P2 173.8(8) . . ?
C1 Au1 P1 175.9(9) . . ?
C10 P1 Au1 112.7(6) . . ?
C12 P1 Au1 114.9(7) . . ?
C12 P1 C10 105.0(9) . . ?
C12 P1 C14 103.3(10) . . ?
C14 P1 Au1 114.9(6) . . ?
C14 P1 C10 104.7(8) . . ?
C30 P2 Au2 113.1(7) . . ?
C32 P2 Au2 115.1(7) . . ?
C32 P2 C30 105.8(9) . . ?
C34 P2 Au2 111.7(7) . . ?
C34 P2 C30 102.6(9) . . ?
C34 P2 C32 107.6(9) . . ?
C24 C23 C22 121.8(17) . . ?
C28 C23 C22 123.0(17) . . ?
C28 C23 C24 115(2) . . ?
C22 C21 Au2 178(3) . . ?
O2 C26 C27 126.2(17) . . ?
O2 C26 C25 116.8(17) . . ?
C27 C26 C25 117(2) . . ?
C21 C22 C23 177(3) . . ?
C26 O2 C29 117.0(15) . . ?
C2 C1 Au1 171(3) . . ?
C1 C2 C3 176(4) . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.6(16) . . ?
C28 C27 H27 119.7 . . ?
C23 C24 H24 118.5 . . ?
C25 C24 C23 123.0(17) . . ?
C25 C24 H24 118.5 . . ?
C23 C28 C27 123.2(17) . . ?
C23 C28 H28 118.4 . . ?
C27 C28 H28 118.4 . . ?
C26 C25 H25 119.5 . . ?
C24 C25 C26 121.0(16) . . ?
C24 C25 H25 119.5 . . ?
C8 C7 H7 120.9 . . ?
C6 C7 H7 120.9 . . ?
C6 C7 C8 118.2(18) . . ?
C7 C8 H8 119.0 . . ?
C3 C8 C7 121.9(18) . . ?
C3 C8 H8 119.0 . . ?
C8 C3 C2 120(2) . . ?
C4 C3 C2 123.8(18) . . ?
C4 C3 C8 116(2) . . ?
P1 C10 H10A 108.7 . . ?
P1 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 P1 114.3(14) . . ?
C11 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
P2 C30 H30A 109.0 . . ?
P2 C30 H30B 109.0 . . ?
C31 C30 P2 113.1(13) . . ?
C31 C30 H30A 109.0 . . ?
C31 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C9 O1 C6 119.6(17) . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.5(17) . . ?
C5 C4 H4 119.3 . . ?
P2 C32 H32A 108.7 . . ?
P2 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C33 C32 P2 114.3(14) . . ?
C33 C32 H32A 108.7 . . ?
C33 C32 H32B 108.7 . . ?
P1 C12 H12A 108.9 . . ?
P1 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 P1 113.2(13) . . ?
C13 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
P1 C14 H14A 108.6 . . ?
P1 C14 H14B 108.6 . . ?
H14A C14 H14B 107.5 . . ?
C15 C14 P1 114.8(13) . . ?
C15 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
P2 C34 H34A 109.5 . . ?
P2 C34 H34B 109.5 . . ?
C35 C34 P2 110.6(14) . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C7 C6 O1 113(2) . . ?
C7 C6 C5 122(2) . . ?
C5 C6 O1 125(2) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.6(16) . . ?
C6 C5 H5 120.2 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O2 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
O2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au2 P2 C30 C31 42.3(14) . . . . ?
Au2 P2 C32 C33 -174.7(12) . . . . ?
Au2 P2 C34 C35 60.2(13) . . . . ?
Au1 P1 C10 C11 32.3(14) . . . . ?
Au1 P1 C12 C13 -58.2(17) . . . . ?
Au1 P1 C14 C15 -174.7(12) . . . . ?
C23 C24 C25 C26 -3(3) . . . . ?
C26 C27 C28 C23 0(3) . . . . ?
C22 C23 C24 C25 -179(2) . . . . ?
C22 C23 C28 C27 -179(2) . . . . ?
O2 C26 C27 C28 178(2) . . . . ?
O2 C26 C25 C24 -176(2) . . . . ?
C2 C3 C4 C5 -178(2) . . . . ?
C27 C26 O2 C29 10(4) . . . . ?
C27 C26 C25 C24 4(3) . . . . ?
C24 C23 C28 C27 1(3) . . . . ?
C28 C23 C24 C25 1(4) . . . . ?
C25 C26 O2 C29 -171(2) . . . . ?
C25 C26 C27 C28 -2(3) . . . . ?
C7 C8 C3 C2 -180(2) . . . . ?
C7 C8 C3 C4 1(3) . . . . ?
C7 C6 C5 C4 1(4) . . . . ?
C8 C7 C6 O1 -180(2) . . . . ?
C8 C7 C6 C5 2(4) . . . . ?
C8 C3 C4 C5 1(3) . . . . ?
C3 C4 C5 C6 -2(3) . . . . ?
C10 P1 C12 C13 66.3(17) . . . . ?
C10 P1 C14 C15 61.0(15) . . . . ?
C30 P2 C32 C33 59.6(15) . . . . ?
C30 P2 C34 C35 -178.4(11) . . . . ?
O1 C6 C5 C4 -178(2) . . . . ?
C32 P2 C30 C31 169.2(13) . . . . ?
C32 P2 C34 C35 -67.1(14) . . . . ?
C12 P1 C10 C11 -93.5(14) . . . . ?
C12 P1 C14 C15 -48.7(16) . . . . ?
C14 P1 C10 C11 158.0(13) . . . . ?
C14 P1 C12 C13 175.8(15) . . . . ?
C9 O1 C6 C7 -169(2) . . . . ?
C9 O1 C6 C5 9(4) . . . . ?
C34 P2 C30 C31 -78.2(15) . . . . ?
C34 P2 C32 C33 -49.5(17) . . . . ?
C6 C7 C8 C3 -3(3) . . . . ?

loop_
_axis.id
_axis.type
_axis.equipment
_axis.parity
_axis.depends_on
_axis.zero
_axis.vector[1]
_axis.vector[2]
_axis.vector[3]
source . source . . . 0.99999993 0.00000000 0.00037559
omega rotation goniometer -1 . 0.36226000 0.00000000 0.00000000 1.00000000
kappa rotation goniometer -1 omega -0.01457000 -0.76608180 0.00000000
0.64274309
phi rotation goniometer -1 kappa . 0.00014120 0.00000000 0.99999999
theta rotation goniometer -1 . 0.42200000 0.00000000 0.00000000 1.00000000
matrixX general general . phi . 1.00000000 0.00000000 0.00000000
matrixY general general . phi . 0.00000000 1.00000000 0.00000000
matrixZ general general . phi . 0.00000000 0.00000000 1.00000000
dacX translation general . phi . 0.00000000 1.00000000 0.00000000
dacY translation general . phi . -1.00000000 0.00000000 0.00000000
dacZ translation general . phi . 0.00000000 0.00000000 1.00000000

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 7.868
_oxdiff_exptl_absorpt_empirical_full_min 0.524
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.48(4)
2 0.52(4)

# start Validation Reply Form
_vrf_PLAT029_appr2_0p57GPa       
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.906 Why?  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 52 deg.
;
_vrf_PLAT342_appr2_0p57GPa       
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02955 Ang.  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 52 deg.
;
_vrf_PLAT911_appr2_0p57GPa       
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        265 Report
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 52 deg.
;
_vrf_PLAT973_appr2_0p57GPa       
;
PROBLEM: Check Calcd Positive Resid. Density on       Au2       1.93 eA-3  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 52 deg.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-pentane/dichloromethane'
####################################################################### 
# 
# 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_appr6_0p94GPa
_database_code_depnum_ccdc_archive 'CCDC 2370883'
loop_
_audit_author_name
_audit_author_address
'Roza Jastrzebska'
;University of Warsaw
Poland
;
_audit_update_record             
;
2024-07-24 deposited with the CCDC.	2025-01-09 downloaded from the CCDC.
;
_audit_creation_date             2024-05-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H22 Au O P'
_chemical_formula_sum            'C15 H22 Au O P'
_chemical_formula_weight         446.26
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C15H22OPAu
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0013 0.0009 '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'
O O 0.0058 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0671 0.0586 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -0.6570 6.0260 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P b 21 a'
_space_group_name_Hall           'P -2a -2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'x+1/2, y, -z'
'-x+1/2, y+1/2, z'

_cell_length_a                   17.2929(5)
_cell_length_b                   9.9154(4)
_cell_length_c                   16.8744(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2893.39(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4410
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.6220
_cell_measurement_theta_min      2.4550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.550
_exptl_absorpt_correction_T_max  0.66606
_exptl_absorpt_correction_T_min  0.65910
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.049
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1712
_exptl_crystal_preparation       
'Mounted in a Diamond-Anvil Cell using n-pentane/i-pentane 1:1 mixture as pressure medium.,Luminescent'
_exptl_crystal_pressure_history  
'Pressurized to 0.94 GPa and left to stabilize over ? hours.'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
High-pressure measurement at 0.94(5) GPa in a Merill-Basset Diamond Anvil Cell
with effective opening angle of 39 deg. and n-pentane/i-pentane 1:1 mixture used as a pressure medium.
Pressure determined by monitoring the shift of the ruby R1-fluorescence line.
;
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0663
_diffrn_reflns_Laue_measured_fraction_full 0.741
_diffrn_reflns_Laue_measured_fraction_max 0.666
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12415
_diffrn_reflns_point_group_measured_fraction_full 0.612
_diffrn_reflns_point_group_measured_fraction_max 0.534
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         21.101
_diffrn_reflns_theta_min         2.466
_diffrn_ambient_environment      
'Diamond Anvil Cell filled with n-pentane/i-pentane 1:1 mixture'
_diffrn_ambient_pressure         940000
_diffrn_ambient_temperature      293(2)
_diffrn_crystal_treatment        
'pressurized rapidly in n-pentane/i-pentane 1:1 mixture as a hydrostatic medium'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0128
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.741
_diffrn_measured_fraction_theta_max 0.666
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -28.00   3.00   1.00  120.00    --   22.04  39.00 167.00   31
  2  ω    -42.00  32.00   1.00  120.00    --   22.04  26.00  -8.00   74
  3  ω     59.00  86.00   1.00  120.00    --   22.04-160.00  60.00   27
  4  ω     20.00  56.00   1.00  120.00    --   22.04-114.00  45.00   36
  5  ω     -8.00  36.00   1.00  120.00    --   22.04 -67.00-157.00   44
  6  ω    -30.00  12.00   1.00  120.00    --  -22.19  67.00 157.00   42
  7  ω    -39.00 -14.00   1.00  120.00    --  -22.19  97.00 -35.00   25
  8  ω    -84.00 -13.00   1.00  120.00    --  -22.19 114.00 135.00   71
  9  ω    -59.00  11.00   1.00  120.00    --  -22.19  67.00 -23.00   70
 10  ω    -70.00 -43.00   1.00  120.00    --  -22.19 137.00 114.00   27
 11  ω    -32.00  20.00   1.00  120.00    --  -22.19 -26.00   8.00   52
 12  ω   -108.00 -73.00   1.00  120.00    --  -22.19-160.00-120.00   35
 13  ω    -43.00 -16.00   1.00  120.00    --  -22.19 114.00 -45.00   27
 14  ω    -13.00  14.00   1.00  120.00    --  -22.19  39.00 167.00   27
 15  ω    -23.00   2.00   1.00  120.00    --  -22.19   0.00-150.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 
'Diamond Anvil Cell, effective opening angle 39 deg.'
_diffrn_orient_matrix_axis[1]    matrixX
_diffrn_orient_matrix_axis[2]    matrixY
_diffrn_orient_matrix_axis[3]    matrixZ
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0038224658
_diffrn_orient_matrix_UB_12      0.0345569737
_diffrn_orient_matrix_UB_13      0.0259294213
_diffrn_orient_matrix_UB_21      -0.0321104269
_diffrn_orient_matrix_UB_22      -0.0046923637
_diffrn_orient_matrix_UB_23      -0.0027720715
_diffrn_orient_matrix_UB_31      0.0004467100
_diffrn_orient_matrix_UB_32      -0.0443697163
_diffrn_orient_matrix_UB_33      0.0204678075
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.56087
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Ag) X-ray Source'
_reflns_Friedel_coverage         0.513
_reflns_Friedel_fraction_full    0.464
_reflns_Friedel_fraction_max     0.385
_reflns_number_gt                2335
_reflns_number_total             3426
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.871
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.138
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.69(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         3426
_refine_ls_number_restraints     115
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0148P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0447
_refine_ls_wR_factor_ref         0.0524
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.31(4)
 0.69(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
C23 \\sim C28 \\sim C27 \\sim C26 \\sim C25 \\sim C24: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
C11 \\sim C10: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 1.7A
4. Rigid body (RIGU) restrains
 C3, C8, C7, C6, C5, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C26, C27, C28, C23, C24, C25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C30(H30A,H30B), C32(H32A,H32B), C12(H12A,H12B), C14(H14A,
 H14B), C34(H34A,H34B)
5.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C24(H24), C28(H28), C25(H25), C7(H7), C8(H8), C4(H4), C5(H5)
5.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C31(H31A,H31B,H31C), C9(H9A,H9B,H9C), C35(H35A,H35B,
 H35C), C33(H33A,H33B,H33C), C15(H15A,H15B,H15C), C13(H13A,H13B,H13C), C29(H29A,
 H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au2 Au 0.63315(3) -0.00590(5) 0.42161(7) 0.0382(3) Uani 1 1 d . . . . .
Au1 Au 0.37660(3) 0.70475(5) 0.07702(7) 0.0377(3) Uani 1 1 d . . . . .
P1 P 0.3774(2) 0.8977(13) 0.0045(5) 0.034(3) Uani 1 1 d . . . . .
P2 P 0.6279(2) -0.1968(12) 0.4980(5) 0.033(3) Uani 1 1 d . . . . .
C23 C 0.6328(8) 0.417(3) 0.303(2) 0.029(5) Uani 1 1 d . U . . .
C21 C 0.6339(10) 0.173(4) 0.366(2) 0.046(11) Uani 1 1 d . . . . .
C26 C 0.6381(9) 0.671(3) 0.2338(18) 0.037(5) Uani 1 1 d . U . . .
C22 C 0.6353(11) 0.285(4) 0.341(2) 0.040(10) Uani 1 1 d . . . . .
O2 O 0.6426(8) 0.794(2) 0.1961(13) 0.057(5) Uani 1 1 d . . . . .
C1 C 0.3773(10) 0.526(4) 0.134(2) 0.040(9) Uani 1 1 d . . . . .
C2 C 0.3779(10) 0.415(3) 0.160(2) 0.036(9) Uani 1 1 d . . . . .
C27 C 0.5671(10) 0.618(2) 0.2620(14) 0.039(5) Uani 1 1 d . U . . .
H27 H 0.521311 0.666435 0.257465 0.047 Uiso 1 1 calc R U . . .
C24 C 0.7032(8) 0.4729(18) 0.2750(11) 0.036(4) Uani 1 1 d . U . . .
H24 H 0.749047 0.424605 0.279759 0.043 Uiso 1 1 calc R U . . .
C28 C 0.5678(8) 0.490(2) 0.2965(11) 0.039(4) Uani 1 1 d . U . . .
H28 H 0.521725 0.454362 0.315615 0.047 Uiso 1 1 calc R U . . .
C25 C 0.7034(9) 0.5965(17) 0.2412(13) 0.036(5) Uani 1 1 d . U . . .
H25 H 0.749848 0.631371 0.222441 0.043 Uiso 1 1 calc R U . . .
C7 C 0.4479(11) 0.114(2) 0.2714(15) 0.046(6) Uani 1 1 d . . . . .
H7 H 0.489851 0.090448 0.302830 0.055 Uiso 1 1 calc R U . . .
C8 C 0.4455(8) 0.237(2) 0.2360(13) 0.046(6) Uani 1 1 d . . . . .
H8 H 0.487792 0.293574 0.241496 0.055 Uiso 1 1 calc R U . . .
C3 C 0.3811(10) 0.282(3) 0.190(2) 0.043(7) Uani 1 1 d . . . . .
C10 C 0.4047(8) 0.8635(16) -0.0970(10) 0.040(5) Uani 1 1 d . U . . .
H10A H 0.382094 0.931740 -0.131049 0.047 Uiso 1 1 calc R U . . .
H10B H 0.460482 0.870149 -0.101710 0.047 Uiso 1 1 calc R U . . .
C11 C 0.3793(8) 0.726(2) -0.1254(17) 0.052(7) Uani 1 1 d . U . . .
H11A H 0.389938 0.717653 -0.181032 0.078 Uiso 1 1 calc R U . . .
H11B H 0.324860 0.715502 -0.116368 0.078 Uiso 1 1 calc R U . . .
H11C H 0.407062 0.657669 -0.096886 0.078 Uiso 1 1 calc R U . . .
C31 C 0.6622(9) -0.038(2) 0.6303(14) 0.044(6) Uani 1 1 d . . . . .
H31A H 0.680575 0.033948 0.597337 0.067 Uiso 1 1 calc R U . . .
H31B H 0.688615 -0.035621 0.680355 0.067 Uiso 1 1 calc R U . . .
H31C H 0.607619 -0.027758 0.638886 0.067 Uiso 1 1 calc R U . . .
C30 C 0.6775(8) -0.1716(16) 0.5902(11) 0.042(5) Uani 1 1 d . . . . .
H30A H 0.662910 -0.243442 0.626187 0.051 Uiso 1 1 calc R U . . .
H30B H 0.732659 -0.179418 0.580693 0.051 Uiso 1 1 calc R U . . .
O1 O 0.3987(8) -0.099(2) 0.2968(12) 0.058(5) Uani 1 1 d . . . . .
C4 C 0.3203(8) 0.189(2) 0.1844(11) 0.041(5) Uani 1 1 d . . . . .
H4 H 0.276490 0.213448 0.155773 0.049 Uiso 1 1 calc R U . . .
C32 C 0.6689(9) -0.3454(16) 0.4533(12) 0.045(6) Uani 1 1 d . . . . .
H32A H 0.645505 -0.359311 0.401691 0.054 Uiso 1 1 calc R U . . .
H32B H 0.723925 -0.331503 0.445390 0.054 Uiso 1 1 calc R U . . .
C12 C 0.2849(7) 0.979(2) -0.0008(10) 0.046(6) Uani 1 1 d . . . . .
H12A H 0.269911 1.005609 0.052384 0.056 Uiso 1 1 calc R U . . .
H12B H 0.290721 1.061337 -0.031618 0.056 Uiso 1 1 calc R U . . .
C14 C 0.4450(8) 1.0291(16) 0.0357(13) 0.043(5) Uani 1 1 d . . . . .
H14A H 0.437113 1.046208 0.091703 0.051 Uiso 1 1 calc R U . . .
H14B H 0.497174 0.995149 0.029240 0.051 Uiso 1 1 calc R U . . .
C9 C 0.3469(9) -0.201(2) 0.2847(13) 0.063(6) Uani 1 1 d . . . . .
H9A H 0.339677 -0.214030 0.228876 0.094 Uiso 1 1 calc R U . . .
H9B H 0.298349 -0.177328 0.308701 0.094 Uiso 1 1 calc R U . . .
H9C H 0.366090 -0.282392 0.308151 0.094 Uiso 1 1 calc R U . . .
C35 C 0.4778(8) -0.2641(17) 0.4534(11) 0.051(6) Uani 1 1 d . . . . .
H35A H 0.479103 -0.187947 0.418292 0.077 Uiso 1 1 calc R U . . .
H35B H 0.425469 -0.280901 0.469542 0.077 Uiso 1 1 calc R U . . .
H35C H 0.497832 -0.341991 0.426612 0.077 Uiso 1 1 calc R U . . .
C34 C 0.5275(7) -0.2342(17) 0.5267(13) 0.044(5) Uani 1 1 d . . . . .
H34A H 0.526705 -0.311555 0.561886 0.052 Uiso 1 1 calc R U . . .
H34B H 0.505993 -0.157825 0.555022 0.052 Uiso 1 1 calc R U . . .
C6 C 0.3879(10) 0.026(3) 0.2605(18) 0.042(6) Uani 1 1 d . . . . .
C5 C 0.3232(10) 0.062(2) 0.2199(14) 0.041(6) Uani 1 1 d . . . . .
H5 H 0.281658 0.002732 0.215773 0.049 Uiso 1 1 calc R U . . .
C33 C 0.6565(10) -0.474(2) 0.5050(11) 0.063(7) Uani 1 1 d . . . . .
H33A H 0.670751 -0.552708 0.475025 0.095 Uiso 1 1 calc R U . . .
H33B H 0.603104 -0.480539 0.520043 0.095 Uiso 1 1 calc R U . . .
H33C H 0.688064 -0.468662 0.551688 0.095 Uiso 1 1 calc R U . . .
C15 C 0.4386(9) 1.161(2) -0.0081(12) 0.057(8) Uani 1 1 d . . . . .
H15A H 0.436237 1.144557 -0.064099 0.085 Uiso 1 1 calc R U . . .
H15B H 0.482869 1.216262 0.003516 0.085 Uiso 1 1 calc R U . . .
H15C H 0.392474 1.207586 0.008343 0.085 Uiso 1 1 calc R U . . .
C13 C 0.2217(7) 0.8996(15) -0.0355(11) 0.048(5) Uani 1 1 d . . . . .
H13A H 0.230233 0.889381 -0.091420 0.072 Uiso 1 1 calc R U . . .
H13B H 0.173402 0.945134 -0.026878 0.072 Uiso 1 1 calc R U . . .
H13C H 0.220098 0.812354 -0.010956 0.072 Uiso 1 1 calc R U . . .
C29 C 0.5769(10) 0.879(2) 0.1994(14) 0.070(8) Uani 1 1 d . . . . .
H29A H 0.534559 0.836334 0.172459 0.105 Uiso 1 1 calc R U . . .
H29B H 0.588561 0.963286 0.174306 0.105 Uiso 1 1 calc R U . . .
H29C H 0.563107 0.894424 0.253761 0.105 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
Au2 P2 2.292(11) . ?
Au2 C21 2.01(4) . ?
Au1 P1 2.271(12) . ?
Au1 C1 2.01(4) . ?
P1 C10 1.809(18) . ?
P1 C12 1.794(16) . ?
P1 C14 1.828(18) . ?
P2 C30 1.794(17) . ?
P2 C32 1.801(18) . ?
P2 C34 1.840(13) . ?
C23 C22 1.46(5) . ?
C23 C24 1.42(2) . ?
C23 C28 1.34(2) . ?
C21 C22 1.18(4) . ?
C26 O2 1.37(3) . ?
C26 C27 1.42(3) . ?
C26 C25 1.36(2) . ?
O2 C29 1.41(2) . ?
C1 C2 1.19(4) . ?
C2 C3 1.41(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.39(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.35(2) . ?
C28 H28 0.9300 . ?
C25 H25 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.35(3) . ?
C7 C6 1.37(3) . ?
C8 H8 0.9300 . ?
C8 C3 1.43(3) . ?
C3 C4 1.40(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.51(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C30 1.51(2) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
O1 C9 1.36(3) . ?
O1 C6 1.40(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.40(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.56(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.472(19) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.51(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 C34 1.534(19) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C6 C5 1.36(3) . ?
C5 H5 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

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
C21 Au2 P2 173.2(11) . . ?
C1 Au1 P1 175.7(12) . . ?
C10 P1 Au1 110.7(8) . . ?
C10 P1 C14 103.8(9) . . ?
C12 P1 Au1 113.7(7) . . ?
C12 P1 C10 105.7(8) . . ?
C12 P1 C14 105.2(10) . . ?
C14 P1 Au1 116.7(7) . . ?
C30 P2 Au2 110.7(7) . . ?
C30 P2 C32 106.8(9) . . ?
C30 P2 C34 104.6(9) . . ?
C32 P2 Au2 115.1(7) . . ?
C32 P2 C34 108.5(9) . . ?
C34 P2 Au2 110.6(7) . . ?
C24 C23 C22 118.3(17) . . ?
C28 C23 C22 123.1(19) . . ?
C28 C23 C24 119(2) . . ?
C22 C21 Au2 173(4) . . ?
O2 C26 C27 122.3(18) . . ?
C25 C26 O2 118.7(19) . . ?
C25 C26 C27 119(2) . . ?
C21 C22 C23 174(4) . . ?
C26 O2 C29 117.6(17) . . ?
C2 C1 Au1 174(4) . . ?
C1 C2 C3 178(3) . . ?
C26 C27 H27 120.9 . . ?
C28 C27 C26 118.1(17) . . ?
C28 C27 H27 120.9 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 119.9(17) . . ?
C25 C24 H24 120.0 . . ?
C23 C28 C27 122.3(19) . . ?
C23 C28 H28 118.9 . . ?
C27 C28 H28 118.9 . . ?
C26 C25 H25 118.9 . . ?
C24 C25 C26 122.2(18) . . ?
C24 C25 H25 118.9 . . ?
C8 C7 H7 120.3 . . ?
C8 C7 C6 119(2) . . ?
C6 C7 H7 120.3 . . ?
C7 C8 H8 118.5 . . ?
C7 C8 C3 123(2) . . ?
C3 C8 H8 118.5 . . ?
C2 C3 C8 121(2) . . ?
C4 C3 C2 124(2) . . ?
C4 C3 C8 115(2) . . ?
P1 C10 H10A 108.9 . . ?
P1 C10 H10B 108.9 . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 P1 113.2(14) . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
P2 C30 H30A 108.5 . . ?
P2 C30 H30B 108.5 . . ?
C31 C30 P2 115.3(13) . . ?
C31 C30 H30A 108.5 . . ?
C31 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
C9 O1 C6 120.2(19) . . ?
C3 C4 H4 118.8 . . ?
C3 C4 C5 122.3(19) . . ?
C5 C4 H4 118.8 . . ?
P2 C32 H32A 109.1 . . ?
P2 C32 H32B 109.1 . . ?
H32A C32 H32B 107.9 . . ?
C33 C32 P2 112.4(14) . . ?
C33 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
P1 C12 H12A 108.3 . . ?
P1 C12 H12B 108.3 . . ?
H12A C12 H12B 107.4 . . ?
C13 C12 P1 116.1(15) . . ?
C13 C12 H12A 108.3 . . ?
C13 C12 H12B 108.3 . . ?
P1 C14 H14A 108.4 . . ?
P1 C14 H14B 108.4 . . ?
H14A C14 H14B 107.4 . . ?
C15 C14 P1 115.6(14) . . ?
C15 C14 H14A 108.4 . . ?
C15 C14 H14B 108.4 . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
P2 C34 H34A 109.5 . . ?
P2 C34 H34B 109.5 . . ?
C35 C34 P2 110.8(12) . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C7 C6 O1 114(2) . . ?
C5 C6 C7 122(2) . . ?
C5 C6 O1 124(2) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 C4 118.7(17) . . ?
C6 C5 H5 120.7 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O2 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
O2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au2 P2 C30 C31 43.3(15) . . . . ?
Au2 P2 C32 C33 -174.6(11) . . . . ?
Au2 P2 C34 C35 63.0(12) . . . . ?
Au1 P1 C10 C11 31.9(14) . . . . ?
Au1 P1 C12 C13 -59.3(15) . . . . ?
Au1 P1 C14 C15 -173.9(12) . . . . ?
C23 C24 C25 C26 1(4) . . . . ?
C26 C27 C28 C23 -1(4) . . . . ?
C22 C23 C24 C25 -179(3) . . . . ?
C22 C23 C28 C27 178(3) . . . . ?
O2 C26 C27 C28 177(2) . . . . ?
O2 C26 C25 C24 -178(2) . . . . ?
C2 C3 C4 C5 -175(3) . . . . ?
C27 C26 O2 C29 12(4) . . . . ?
C27 C26 C25 C24 0(4) . . . . ?
C24 C23 C28 C27 1(4) . . . . ?
C28 C23 C24 C25 -1(4) . . . . ?
C25 C26 O2 C29 -171(2) . . . . ?
C25 C26 C27 C28 0(4) . . . . ?
C7 C8 C3 C2 174(3) . . . . ?
C7 C8 C3 C4 -1(4) . . . . ?
C7 C6 C5 C4 4(4) . . . . ?
C8 C7 C6 O1 177(2) . . . . ?
C8 C7 C6 C5 -5(4) . . . . ?
C8 C3 C4 C5 0(4) . . . . ?
C3 C4 C5 C6 -1(4) . . . . ?
C10 P1 C12 C13 62.3(16) . . . . ?
C10 P1 C14 C15 63.9(16) . . . . ?
C30 P2 C32 C33 62.1(14) . . . . ?
C30 P2 C34 C35 -177.8(11) . . . . ?
O1 C6 C5 C4 -178(2) . . . . ?
C32 P2 C30 C31 169.3(13) . . . . ?
C32 P2 C34 C35 -64.1(14) . . . . ?
C12 P1 C10 C11 -91.7(15) . . . . ?
C12 P1 C14 C15 -46.8(17) . . . . ?
C14 P1 C10 C11 157.9(13) . . . . ?
C14 P1 C12 C13 171.7(14) . . . . ?
C9 O1 C6 C7 -174(2) . . . . ?
C9 O1 C6 C5 8(4) . . . . ?
C34 P2 C30 C31 -75.8(16) . . . . ?
C34 P2 C32 C33 -50.1(16) . . . . ?
C6 C7 C8 C3 3(4) . . . . ?

loop_
_axis.id
_axis.type
_axis.equipment
_axis.parity
_axis.depends_on
_axis.zero
_axis.vector[1]
_axis.vector[2]
_axis.vector[3]
source . source . . . 0.99999995 0.00000000 0.00030037
omega rotation goniometer -1 . 0.33691000 0.00000000 0.00000000 1.00000000
kappa rotation goniometer -1 omega 0.00043000 -0.76615415 0.00000000 0.64265684
phi rotation goniometer -1 kappa . 0.00004800 0.00000000 1.00000000
theta rotation goniometer -1 . 0.40226000 0.00000000 0.00000000 1.00000000
matrixX general general . phi . 1.00000000 0.00000000 0.00000000
matrixY general general . phi . 0.00000000 1.00000000 0.00000000
matrixZ general general . phi . 0.00000000 0.00000000 1.00000000
dacX translation general . phi . 0.00000000 1.00000000 0.00000000
dacY translation general . phi . -1.00000000 0.00000000 0.00000000
dacZ translation general . phi . 0.00000000 0.00000000 1.00000000

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.313
_oxdiff_exptl_absorpt_empirical_full_min 0.700
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.31(4)
2 0.69(4)

# start Validation Reply Form
_vrf_PLAT029_appr6_0p94GPa       
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.741 Why?  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 39 deg.
;
_vrf_PLAT342_appr6_0p94GPa       
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03318 Ang.  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 39 deg.
;
_vrf_PLAT911_appr6_0p94GPa       
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        634 Report
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 39 deg.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-pentane/dichloromethane'
####################################################################### 
# 
# 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_appr2_1p12GPa
_database_code_depnum_ccdc_archive 'CCDC 2370855'
loop_
_audit_author_name
_audit_author_address
'Roza Jastrzebska'
;University of Warsaw
Poland
;
_audit_update_record             
;
2024-07-24 deposited with the CCDC.	2025-01-09 downloaded from the CCDC.
;
_audit_creation_date             2024-05-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H22 Au O P'
_chemical_formula_sum            'C15 H22 Au O P'
_chemical_formula_weight         446.26
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C15 H22 O P Au'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0013 0.0009 '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'
O O 0.0058 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0671 0.0586 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -0.6570 6.0260 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P b 21 a'
_space_group_name_Hall           'P -2a -2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, y, -z'
'-x+1/2, y+1/2, z'
'-x, y+1/2, -z'

_cell_length_a                   17.1407(10)
_cell_length_b                   9.8864(4)
_cell_length_c                   16.8388(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2853.5(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11118
_cell_measurement_temperature    295.5(5)
_cell_measurement_theta_max      22.7830
_cell_measurement_theta_min      2.0840
_shelx_estimated_absorpt_T_max   0.631
_shelx_estimated_absorpt_T_min   0.431
_exptl_absorpt_coefficient_mu    5.627
_exptl_absorpt_correction_T_max  0.61198
_exptl_absorpt_correction_T_min  0.60373
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.078
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1712
_exptl_crystal_preparation       
'Mounted in a Diamond-Anvil Cell using silicone oil as pressure medium.,Luminescent'
_exptl_crystal_pressure_history  
'Pressurized to 1.12 GPa and left to stabilize over ? hours.'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
High-pressure measurement at 1.12(5) GPa in a Merill-Basset Diamond Anvil Cell
with effective opening angle of 52 deg. and silicone oil used as a pressure medium.
Pressure determined by monitoring the shift of the ruby R1-fluorescence line.
;
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0873
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_Laue_measured_fraction_full 0.914
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40946
_diffrn_reflns_point_group_measured_fraction_full 0.917
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         23.002
_diffrn_reflns_theta_min         1.875
_diffrn_ambient_environment      'Diamond Anvil Cell filled with silicone oil'
_diffrn_ambient_pressure         1120000
_diffrn_ambient_temperature      295.5(5)
_diffrn_crystal_treatment        
'pressurized rapidly in silicone oil as a hydrostatic medium'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0128
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.914
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00   5.00   1.00   90.00    --  -25.00 114.00 -45.00   93
  2  ω    -37.00  29.00   1.00   90.00    --  -25.00 -39.00-167.00   66
  3  ω    -26.00  10.00   1.00   90.00    --  -25.00  67.00 -23.00   36
  4  ω    -14.00  18.00   1.00   90.00    --  -25.00 -97.00  35.00   32
  5  ω    -14.00  21.00   1.00   90.00    --  -25.00 -97.00-143.00   35
  6  ω      2.00  43.00   1.00   90.00    --  -25.00 -26.00   8.00   41
  7  ω    -97.00 -14.00   1.00   90.00    --  -25.00 135.00 123.00   83
  8  ω    -64.00  28.00   1.00   90.00    --  -25.00  53.00 162.00   92
  9  ω    -29.00  37.00   1.00   90.00    --   25.08  39.00 167.00   66
 10  ω    -20.00  60.00   1.00   90.00    --   25.08 -67.00  23.00   80
 11  ω    -12.00  14.00   1.00   90.00    --   25.08  97.00 143.00   26
 12  ω    -28.00  62.00   1.00   90.00    --   25.08 -39.00-167.00   90
 13  ω    -54.00  42.00   1.00   90.00    --   25.08  26.00  -8.00   96
 14  ω    -16.00  14.00   1.00   90.00    --   25.08  97.00 -35.00   30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 
'Diamond Anvil Cell, effective opening angle 52 deg.'
_diffrn_orient_matrix_axis[1]    matrixX
_diffrn_orient_matrix_axis[2]    matrixY
_diffrn_orient_matrix_axis[3]    matrixZ
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0198248000
_diffrn_orient_matrix_UB_12      0.0263518000
_diffrn_orient_matrix_UB_13      0.0031499000
_diffrn_orient_matrix_UB_21      0.0167071000
_diffrn_orient_matrix_UB_22      -0.0148102000
_diffrn_orient_matrix_UB_23      0.0415346000
_diffrn_orient_matrix_UB_31      0.0197816000
_diffrn_orient_matrix_UB_32      -0.0138687000
_diffrn_orient_matrix_UB_33      -0.0382694000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.56087
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Ag) X-ray Source'
_reflns_Friedel_coverage         0.891
_reflns_Friedel_fraction_full    0.921
_reflns_Friedel_fraction_max     0.882
_reflns_number_gt                5364
_reflns_number_total             7156
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.981
_refine_diff_density_min         -1.439
_refine_diff_density_rms         0.179
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.54(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         7156
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0440
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0414P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0982
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.46(3)
 0.54(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C30(H30A,H30B), C32(H32A,H32B), C12(H12A,H12B), C14(H14A,
 H14B), C34(H34A,H34B)
3.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C24(H24), C28(H28), C25(H25), C7(H7), C8(H8), C4(H4), C5(H5)
3.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C31(H31A,H31B,H31C), C9(H9A,H9B,H9C), C35(H35A,H35B,
 H35C), C33(H33A,H33B,H33C), C15(H15A,H15B,H15C), C13(H13A,H13B,H13C), C29(H29A,
 H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au2 Au 0.63331(3) -0.00705(4) 0.42107(4) 0.03022(15) Uani 1 1 d . . . . .
Au1 Au 0.37701(3) 0.70593(4) 0.07735(4) 0.03003(15) Uani 1 1 d . . . . .
P1 P 0.37723(17) 0.9009(7) 0.0048(3) 0.0250(13) Uani 1 1 d . . . . .
P2 P 0.62824(18) -0.1965(7) 0.4978(3) 0.0258(13) Uani 1 1 d . . . . .
C23 C 0.6347(7) 0.415(2) 0.3035(13) 0.033(4) Uani 1 1 d . . . . .
C21 C 0.6342(8) 0.171(2) 0.3664(13) 0.036(5) Uani 1 1 d . . . . .
C26 C 0.6369(8) 0.6717(13) 0.2321(10) 0.026(3) Uani 1 1 d . . . . .
C22 C 0.6352(8) 0.284(2) 0.3382(12) 0.032(4) Uani 1 1 d . . . . .
O2 O 0.6427(6) 0.7949(14) 0.1971(8) 0.048(3) Uani 1 1 d . . . . .
C1 C 0.3787(8) 0.525(2) 0.1323(13) 0.038(5) Uani 1 1 d . . . . .
C2 C 0.3789(8) 0.414(2) 0.1582(12) 0.034(4) Uani 1 1 d . . . . .
C27 C 0.5676(8) 0.6204(13) 0.2621(9) 0.031(3) Uani 1 1 d . . . . .
H27 H 0.521696 0.670329 0.258642 0.037 Uiso 1 1 calc R U . . .
C24 C 0.7042(7) 0.4700(11) 0.2756(9) 0.031(3) Uani 1 1 d . . . . .
H24 H 0.750392 0.421268 0.280041 0.037 Uiso 1 1 calc R U . . .
C28 C 0.5676(7) 0.4925(14) 0.2976(8) 0.033(3) Uani 1 1 d . . . . .
H28 H 0.521112 0.458462 0.317893 0.039 Uiso 1 1 calc R U . . .
C25 C 0.7045(8) 0.5990(12) 0.2409(9) 0.035(4) Uani 1 1 d . . . . .
H25 H 0.751435 0.635842 0.223452 0.042 Uiso 1 1 calc R U . . .
C7 C 0.4492(8) 0.1123(14) 0.2701(10) 0.038(4) Uani 1 1 d . . . . .
H7 H 0.492481 0.087312 0.299935 0.045 Uiso 1 1 calc R U . . .
C8 C 0.4454(7) 0.2360(13) 0.2365(10) 0.034(3) Uani 1 1 d . . . . .
H8 H 0.487252 0.294975 0.242480 0.041 Uiso 1 1 calc R U . . .
C3 C 0.3796(7) 0.2783(18) 0.1925(10) 0.025(4) Uani 1 1 d . . . . .
C10 C 0.4044(8) 0.8674(11) -0.0972(8) 0.031(3) Uani 1 1 d . . . . .
H10A H 0.380938 0.935725 -0.130994 0.037 Uiso 1 1 calc R U . . .
H10B H 0.460592 0.875520 -0.102199 0.037 Uiso 1 1 calc R U . . .
C11 C 0.3793(8) 0.7260(15) -0.1271(13) 0.044(4) Uani 1 1 d . . . . .
H11A H 0.391449 0.717664 -0.182578 0.066 Uiso 1 1 calc R U . . .
H11B H 0.324125 0.714963 -0.119583 0.066 Uiso 1 1 calc R U . . .
H11C H 0.406656 0.657544 -0.097832 0.066 Uiso 1 1 calc R U . . .
C31 C 0.6623(8) -0.0372(13) 0.6292(10) 0.041(4) Uani 1 1 d . . . . .
H31A H 0.675379 0.034011 0.592820 0.062 Uiso 1 1 calc R U . . .
H31B H 0.693397 -0.028614 0.676361 0.062 Uiso 1 1 calc R U . . .
H31C H 0.608061 -0.031148 0.642901 0.062 Uiso 1 1 calc R U . . .
C30 C 0.6783(8) -0.1736(12) 0.5904(9) 0.035(4) Uani 1 1 d . . . . .
H30A H 0.662782 -0.244872 0.626648 0.042 Uiso 1 1 calc R U . . .
H30B H 0.734014 -0.182304 0.581378 0.042 Uiso 1 1 calc R U . . .
O1 O 0.3982(8) -0.1005(14) 0.2994(9) 0.062(4) Uani 1 1 d . . . . .
C4 C 0.3188(7) 0.1867(13) 0.1836(9) 0.034(3) Uani 1 1 d . . . . .
H4 H 0.274705 0.211621 0.155002 0.041 Uiso 1 1 calc R U . . .
C32 C 0.6689(8) -0.3482(12) 0.4551(9) 0.038(3) Uani 1 1 d . . . . .
H32A H 0.645625 -0.362709 0.403288 0.045 Uiso 1 1 calc R U . . .
H32B H 0.724473 -0.335254 0.447466 0.045 Uiso 1 1 calc R U . . .
C12 C 0.2835(6) 0.9854(16) -0.0004(9) 0.038(3) Uani 1 1 d . . . . .
H12A H 0.268510 1.013209 0.052723 0.045 Uiso 1 1 calc R U . . .
H12B H 0.288992 1.066465 -0.032340 0.045 Uiso 1 1 calc R U . . .
C14 C 0.4458(8) 1.0315(11) 0.0368(9) 0.031(3) Uani 1 1 d . . . . .
H14A H 0.438736 1.046768 0.093251 0.037 Uiso 1 1 calc R U . . .
H14B H 0.498481 0.998204 0.028995 0.037 Uiso 1 1 calc R U . . .
C9 C 0.3472(9) -0.2062(15) 0.2847(11) 0.053(5) Uani 1 1 d . . . . .
H9A H 0.336836 -0.211482 0.228758 0.080 Uiso 1 1 calc R U . . .
H9B H 0.299212 -0.190776 0.312739 0.080 Uiso 1 1 calc R U . . .
H9C H 0.370053 -0.289515 0.302413 0.080 Uiso 1 1 calc R U . . .
C35 C 0.4774(8) -0.2630(13) 0.4535(10) 0.043(4) Uani 1 1 d . . . . .
H35A H 0.476317 -0.184998 0.419580 0.064 Uiso 1 1 calc R U . . .
H35B H 0.425396 -0.283843 0.470695 0.064 Uiso 1 1 calc R U . . .
H35C H 0.498511 -0.338559 0.424910 0.064 Uiso 1 1 calc R U . . .
C34 C 0.5283(7) -0.2336(14) 0.5257(10) 0.034(3) Uani 1 1 d . . . . .
H34A H 0.527672 -0.311261 0.560854 0.041 Uiso 1 1 calc R U . . .
H34B H 0.506887 -0.157126 0.554414 0.041 Uiso 1 1 calc R U . . .
C6 C 0.3881(8) 0.0232(17) 0.2597(11) 0.035(4) Uani 1 1 d . . . . .
C5 C 0.3230(8) 0.0587(13) 0.2169(10) 0.035(4) Uani 1 1 d . . . . .
H5 H 0.282237 -0.002360 0.210277 0.042 Uiso 1 1 calc R U . . .
C33 C 0.6561(10) -0.4743(15) 0.5058(12) 0.058(5) Uani 1 1 d . . . . .
H33A H 0.661988 -0.553486 0.473329 0.088 Uiso 1 1 calc R U . . .
H33B H 0.604493 -0.472400 0.527879 0.088 Uiso 1 1 calc R U . . .
H33C H 0.693780 -0.476252 0.547920 0.088 Uiso 1 1 calc R U . . .
C15 C 0.4375(8) 1.1658(13) -0.0062(11) 0.050(5) Uani 1 1 d . . . . .
H15A H 0.437618 1.150549 -0.062535 0.074 Uiso 1 1 calc R U . . .
H15B H 0.480233 1.223799 0.007722 0.074 Uiso 1 1 calc R U . . .
H15C H 0.389241 1.207935 0.008930 0.074 Uiso 1 1 calc R U . . .
C13 C 0.2204(8) 0.9013(13) -0.0343(10) 0.044(4) Uani 1 1 d . . . . .
H13A H 0.227124 0.894585 -0.090716 0.066 Uiso 1 1 calc R U . . .
H13B H 0.170843 0.942269 -0.022883 0.066 Uiso 1 1 calc R U . . .
H13C H 0.222227 0.812617 -0.011177 0.066 Uiso 1 1 calc R U . . .
C29 C 0.5767(10) 0.8823(13) 0.2006(11) 0.059(5) Uani 1 1 d . . . . .
H29A H 0.539577 0.855994 0.160774 0.089 Uiso 1 1 calc R U . . .
H29B H 0.593029 0.973823 0.191123 0.089 Uiso 1 1 calc R U . . .
H29C H 0.553030 0.876108 0.252100 0.089 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
Au2 P2 2.277(7) . ?
Au2 C21 1.990(19) . ?
Au1 P1 2.282(6) . ?
Au1 C1 2.01(2) . ?
P1 C10 1.810(14) . ?
P1 C12 1.813(12) . ?
P1 C14 1.828(13) . ?
P2 C30 1.795(14) . ?
P2 C32 1.803(14) . ?
P2 C34 1.813(13) . ?
C23 C22 1.42(3) . ?
C23 C24 1.390(19) . ?
C23 C28 1.387(19) . ?
C21 C22 1.21(3) . ?
C26 O2 1.357(19) . ?
C26 C27 1.387(19) . ?
C26 C25 1.373(18) . ?
O2 C29 1.424(19) . ?
C1 C2 1.18(3) . ?
C2 C3 1.46(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.398(19) . ?
C24 H24 0.9300 . ?
C24 C25 1.404(17) . ?
C28 H28 0.9300 . ?
C25 H25 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.349(19) . ?
C7 C6 1.379(19) . ?
C8 H8 0.9300 . ?
C8 C3 1.413(19) . ?
C3 C4 1.39(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.548(18) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C30 1.523(17) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
O1 C9 1.386(19) . ?
O1 C6 1.40(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(19) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.53(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.479(18) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.520(17) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 C34 1.523(17) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C6 C5 1.38(2) . ?
C5 H5 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

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
C21 Au2 P2 172.8(6) . . ?
C1 Au1 P1 174.9(6) . . ?
C10 P1 Au1 110.8(5) . . ?
C10 P1 C12 105.5(7) . . ?
C10 P1 C14 104.1(7) . . ?
C12 P1 Au1 114.4(5) . . ?
C12 P1 C14 105.0(7) . . ?
C14 P1 Au1 116.1(5) . . ?
C30 P2 Au2 111.8(5) . . ?
C30 P2 C32 105.4(7) . . ?
C30 P2 C34 104.6(7) . . ?
C32 P2 Au2 116.3(5) . . ?
C32 P2 C34 107.4(7) . . ?
C34 P2 Au2 110.5(5) . . ?
C24 C23 C22 119.4(14) . . ?
C28 C23 C22 122.6(14) . . ?
C28 C23 C24 118.0(17) . . ?
C22 C21 Au2 175(2) . . ?
O2 C26 C27 123.3(13) . . ?
O2 C26 C25 117.1(13) . . ?
C25 C26 C27 119.5(13) . . ?
C21 C22 C23 178(2) . . ?
C26 O2 C29 118.0(12) . . ?
C2 C1 Au1 174(2) . . ?
C1 C2 C3 178(2) . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 119.1(12) . . ?
C28 C27 H27 120.5 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(13) . . ?
C25 C24 H24 120.0 . . ?
C23 C28 C27 122.1(13) . . ?
C23 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C26 C25 C24 121.1(12) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C8 C7 H7 120.3 . . ?
C8 C7 C6 119.3(14) . . ?
C6 C7 H7 120.3 . . ?
C7 C8 H8 119.1 . . ?
C7 C8 C3 121.8(13) . . ?
C3 C8 H8 119.1 . . ?
C8 C3 C2 119.0(14) . . ?
C4 C3 C2 123.5(13) . . ?
C4 C3 C8 117.5(14) . . ?
P1 C10 H10A 108.8 . . ?
P1 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 P1 113.7(11) . . ?
C11 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
P2 C30 H30A 108.9 . . ?
P2 C30 H30B 108.9 . . ?
C31 C30 P2 113.5(10) . . ?
C31 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C9 O1 C6 119.6(12) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 120.9(13) . . ?
C5 C4 H4 119.5 . . ?
P2 C32 H32A 108.8 . . ?
P2 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C33 C32 P2 113.7(11) . . ?
C33 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
P1 C12 H12A 108.7 . . ?
P1 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 P1 114.1(11) . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
P1 C14 H14A 108.6 . . ?
P1 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 P1 114.6(10) . . ?
C15 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
P2 C34 H34A 109.2 . . ?
P2 C34 H34B 109.2 . . ?
C35 C34 P2 111.9(10) . . ?
C35 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C7 C6 O1 113.7(13) . . ?
C5 C6 C7 121.3(15) . . ?
C5 C6 O1 124.9(14) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.2(12) . . ?
C6 C5 H5 120.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O2 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
O2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au2 P2 C30 C31 42.8(12) . . . . ?
Au2 P2 C32 C33 -174.0(10) . . . . ?
Au2 P2 C34 C35 62.3(10) . . . . ?
Au1 P1 C10 C11 31.3(11) . . . . ?
Au1 P1 C12 C13 -58.2(13) . . . . ?
Au1 P1 C14 C15 -172.8(10) . . . . ?
C23 C24 C25 C26 -1(2) . . . . ?
C26 C27 C28 C23 0(2) . . . . ?
C22 C23 C24 C25 179.7(17) . . . . ?
C22 C23 C28 C27 -178.9(17) . . . . ?
O2 C26 C27 C28 -179.6(14) . . . . ?
O2 C26 C25 C24 -179.3(15) . . . . ?
C2 C3 C4 C5 179.5(16) . . . . ?
C27 C26 O2 C29 8(2) . . . . ?
C27 C26 C25 C24 4(2) . . . . ?
C24 C23 C28 C27 3(2) . . . . ?
C28 C23 C24 C25 -2(2) . . . . ?
C25 C26 O2 C29 -168.6(15) . . . . ?
C25 C26 C27 C28 -3(2) . . . . ?
C7 C8 C3 C2 179.4(16) . . . . ?
C7 C8 C3 C4 -1(2) . . . . ?
C7 C6 C5 C4 0(3) . . . . ?
C8 C7 C6 O1 -178.3(16) . . . . ?
C8 C7 C6 C5 -1(3) . . . . ?
C8 C3 C4 C5 0(2) . . . . ?
C3 C4 C5 C6 1(2) . . . . ?
C10 P1 C12 C13 63.7(13) . . . . ?
C10 P1 C14 C15 65.2(12) . . . . ?
C30 P2 C32 C33 61.5(13) . . . . ?
C30 P2 C34 C35 -177.3(9) . . . . ?
O1 C6 C5 C4 176.9(16) . . . . ?
C32 P2 C30 C31 170.0(11) . . . . ?
C32 P2 C34 C35 -65.5(11) . . . . ?
C12 P1 C10 C11 -93.1(11) . . . . ?
C12 P1 C14 C15 -45.4(13) . . . . ?
C14 P1 C10 C11 156.7(10) . . . . ?
C14 P1 C12 C13 173.4(12) . . . . ?
C9 O1 C6 C7 -170.5(16) . . . . ?
C9 O1 C6 C5 12(3) . . . . ?
C34 P2 C30 C31 -76.8(12) . . . . ?
C34 P2 C32 C33 -49.6(14) . . . . ?
C6 C7 C8 C3 2(2) . . . . ?

loop_
_axis.id
_axis.type
_axis.equipment
_axis.parity
_axis.depends_on
_axis.zero
_axis.vector[1]
_axis.vector[2]
_axis.vector[3]
source . source . . . 0.99999993 0.00000000 0.00037559
omega rotation goniometer -1 . 0.36226000 0.00000000 0.00000000 1.00000000
kappa rotation goniometer -1 omega -0.01457000 -0.76608180 0.00000000
0.64274309
phi rotation goniometer -1 kappa . 0.00014120 0.00000000 0.99999999
theta rotation goniometer -1 . 0.42200000 0.00000000 0.00000000 1.00000000
matrixX general general . phi . 1.00000000 0.00000000 0.00000000
matrixY general general . phi . 0.00000000 1.00000000 0.00000000
matrixZ general general . phi . 0.00000000 0.00000000 1.00000000
dacX translation general . phi . 0.00000000 1.00000000 0.00000000
dacY translation general . phi . -1.00000000 0.00000000 0.00000000
dacZ translation general . phi . 0.00000000 0.00000000 1.00000000

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.120
_oxdiff_exptl_absorpt_empirical_full_min 0.601
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.46(3)
2 0.54(3)

# start Validation Reply Form
_vrf_PLAT029_appr2_1p12GPa       
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.914 Why?  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 52 deg.
;
_vrf_PLAT342_appr2_1p12GPa       
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02123 Ang.  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 52 deg.
;
# end Validation Reply Form

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-pentane/dichloromethane'
####################################################################### 
# 
# 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_appr6_1p94GPa
_database_code_depnum_ccdc_archive 'CCDC 2370886'
loop_
_audit_author_name
_audit_author_address
'Roza Jastrzebska'
;University of Warsaw
Poland
;
_audit_update_record             
;
2024-07-24 deposited with the CCDC.	2025-01-09 downloaded from the CCDC.
;
_audit_creation_date             2024-05-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H22 Au O P'
_chemical_formula_sum            'C15 H22 Au O P'
_chemical_formula_weight         446.26
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C15H25OPAu
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0013 0.0009 '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 -0.6570 6.0260 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0058 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0671 0.0586 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P b 21 a'
_space_group_name_Hall           'P -2a -2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'x+1/2, y, -z'
'-x+1/2, y+1/2, z'

_cell_length_a                   16.9003(5)
_cell_length_b                   9.8370(4)
_cell_length_c                   16.6364(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2765.8(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5663
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.7690
_cell_measurement_theta_min      2.1090
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.806
_exptl_absorpt_correction_T_max  0.65468
_exptl_absorpt_correction_T_min  0.64727
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.143
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1712
_exptl_crystal_preparation       
'Mounted in a Diamond-Anvil Cell using n-pentane/i-pentane 1:1 mixture as pressure medium.,Luminescent'
_exptl_crystal_pressure_history  
'Pressurized to 1.94 GPa and left to stabilize over ? hours.'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
High-pressure measurement at 1.94(5) GPa in a Merill-Basset Diamond Anvil Cell
with effective opening angle of 38.5 deg. and n-pentane/i-pentane 1:1 mixture used as a pressure medium.
Pressure determined by monitoring the shift of the ruby R1-fluorescence line.
;
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_unetI/netI     0.0935
_diffrn_reflns_Laue_measured_fraction_full 0.724
_diffrn_reflns_Laue_measured_fraction_max 0.594
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17169
_diffrn_reflns_point_group_measured_fraction_full 0.653
_diffrn_reflns_point_group_measured_fraction_max 0.490
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         25.609
_diffrn_reflns_theta_min         1.902
_diffrn_ambient_environment      
'Diamond Anvil Cell filled with n-pentane/i-pentane 1:1 mixture'
_diffrn_ambient_pressure         1940000
_diffrn_ambient_temperature      293(2)
_diffrn_crystal_treatment        
'pressurized rapidly in n-pentane/i-pentane 1:1 mixture as a hydrostatic medium'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0128
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.724
_diffrn_measured_fraction_theta_max 0.594
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -28.00   3.00   1.00  120.00    --   22.04  39.00 167.00   31
  2  ω    -42.00  32.00   1.00  120.00    --   22.04  26.00  -8.00   74
  3  ω     59.00  86.00   1.00  120.00    --   22.04-160.00  60.00   27
  4  ω     20.00  56.00   1.00  120.00    --   22.04-114.00  45.00   36
  5  ω     -8.00  36.00   1.00  120.00    --   22.04 -67.00-157.00   44
  6  ω    -30.00  12.00   1.00  120.00    --  -22.19  67.00 157.00   42
  7  ω    -39.00 -14.00   1.00  120.00    --  -22.19  97.00 -35.00   25
  8  ω    -82.00 -11.00   1.00  120.00    --  -22.19 114.00 135.00   71
  9  ω    -59.00  11.00   1.00  120.00    --  -22.19  67.00 -23.00   70
 10  ω    -70.00 -43.00   1.00  120.00    --  -22.19 137.00 114.00   27
 11  ω    -32.00  20.00   1.00  120.00    --  -22.19 -26.00   8.00   52
 12  ω   -108.00 -73.00   1.00  120.00    --  -22.19-160.00-120.00   35
 13  ω    -43.00 -16.00   1.00  120.00    --  -22.19 114.00 -45.00   27
 14  ω    -13.00  14.00   1.00  120.00    --  -22.19  39.00 167.00   27
 15  ω    -23.00   2.00   1.00  120.00    --  -22.19   0.00-150.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 
'Diamond Anvil Cell, effective opening angle 38.5 deg.'
_diffrn_orient_matrix_axis[1]    matrixX
_diffrn_orient_matrix_axis[2]    matrixY
_diffrn_orient_matrix_axis[3]    matrixZ
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0041292330
_diffrn_orient_matrix_UB_12      0.0335712297
_diffrn_orient_matrix_UB_13      0.0268301426
_diffrn_orient_matrix_UB_21      -0.0328365506
_diffrn_orient_matrix_UB_22      -0.0044038301
_diffrn_orient_matrix_UB_23      -0.0032563803
_diffrn_orient_matrix_UB_31      0.0001498909
_diffrn_orient_matrix_UB_32      -0.0456843100
_diffrn_orient_matrix_UB_33      0.0200180236
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.56087
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Ag) X-ray Source'
_reflns_Friedel_coverage         0.569
_reflns_Friedel_fraction_full    0.572
_reflns_Friedel_fraction_max     0.375
_reflns_number_gt                3275
_reflns_number_total             5195
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.242
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.183
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.70(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5195
_refine_ls_number_restraints     229
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0477
_refine_ls_restrained_S_all      0.974
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0164P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0524
_refine_ls_wR_factor_ref         0.0626
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.30(3)
 0.70(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
C21 \\sim C22 \\sim C23 \\sim C28 \\sim C24 \\sim C25 \\sim C27 \\sim C26 \\sim
O2 \\sim C29: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C1 \\sim C2 \\sim C3 \\sim C8 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim O1
\\sim C9: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 1.7A
C15 \\sim C14 \\sim P1 \\sim C10 \\sim C11 \\sim C12 \\sim C13: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C28, C27, C26, C23, C24, C25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3, C4, C5, C6, C7, C8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C30(H30A,H30B), C32(H32A,H32B), C12(H12A,H12B), C14(H14A,
 H14B), C34(H34A,H34B)
5.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C24(H24), C28(H28), C25(H25), C7(H7), C8(H8), C4(H4), C5(H5)
5.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C31(H31A,H31B,H31C), C9(H9A,H9B,H9C), C35(H35A,H35B,
 H35C), C33(H33A,H33B,H33C), C15(H15A,H15B,H15C), C13(H13A,H13B,H13C), C29(H29A,
 H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au2 Au 0.63381(2) -0.00951(4) 0.42000(5) 0.0307(2) Uani 1 1 d . . . . .
Au1 Au 0.37785(2) 0.70881(4) 0.07796(5) 0.0306(2) Uani 1 1 d . . . . .
P1 P 0.37770(18) 0.9042(8) 0.0055(4) 0.025(2) Uani 1 1 d . U . . .
P2 P 0.62840(19) -0.2007(9) 0.4975(4) 0.026(2) Uani 1 1 d . . . . .
C23 C 0.6344(7) 0.416(2) 0.3044(17) 0.031(4) Uani 1 1 d . U . . .
C21 C 0.6347(7) 0.170(2) 0.3659(16) 0.032(6) Uani 1 1 d . U . . .
C26 C 0.6358(8) 0.6745(19) 0.2327(14) 0.031(4) Uani 1 1 d . U . . .
C22 C 0.6347(8) 0.283(2) 0.3392(16) 0.032(5) Uani 1 1 d . U . . .
O2 O 0.6424(6) 0.7969(15) 0.1952(10) 0.044(4) Uani 1 1 d . U . . .
C1 C 0.3800(8) 0.526(3) 0.1363(16) 0.031(6) Uani 1 1 d . U . . .
C2 C 0.3780(8) 0.413(3) 0.1578(15) 0.029(5) Uani 1 1 d . U . . .
C27 C 0.5650(8) 0.6207(16) 0.2607(11) 0.032(4) Uani 1 1 d . U . . .
H27 H 0.517644 0.667622 0.254078 0.038 Uiso 1 1 calc R U . . .
C24 C 0.7049(6) 0.4727(15) 0.2746(10) 0.033(4) Uani 1 1 d . U . . .
H24 H 0.751931 0.423921 0.278128 0.039 Uiso 1 1 calc R U . . .
C28 C 0.5665(6) 0.4922(18) 0.2996(10) 0.033(4) Uani 1 1 d . U . . .
H28 H 0.520237 0.458608 0.322492 0.039 Uiso 1 1 calc R U . . .
C25 C 0.7046(7) 0.5999(14) 0.2402(11) 0.034(4) Uani 1 1 d . U . . .
H25 H 0.751854 0.636548 0.221502 0.041 Uiso 1 1 calc R U . . .
C7 C 0.4495(8) 0.1108(17) 0.2719(13) 0.034(4) Uani 1 1 d . U . . .
H7 H 0.493138 0.085910 0.302624 0.041 Uiso 1 1 calc R U . . .
C8 C 0.4464(6) 0.2333(16) 0.2389(10) 0.029(4) Uani 1 1 d . U . . .
H8 H 0.488965 0.291906 0.246041 0.034 Uiso 1 1 calc R U . . .
C3 C 0.3813(7) 0.278(2) 0.1935(15) 0.024(4) Uani 1 1 d . U . . .
C10 C 0.4041(7) 0.8697(13) -0.0981(10) 0.035(4) Uani 1 1 d . U . . .
H10A H 0.379155 0.936492 -0.132708 0.043 Uiso 1 1 calc R U . . .
H10B H 0.460987 0.878362 -0.104390 0.043 Uiso 1 1 calc R U . . .
C11 C 0.3792(7) 0.7311(17) -0.1233(13) 0.041(5) Uani 1 1 d . U . . .
H11A H 0.394839 0.715744 -0.178039 0.062 Uiso 1 1 calc R U . . .
H11B H 0.322770 0.723239 -0.118879 0.062 Uiso 1 1 calc R U . . .
H11C H 0.403978 0.664757 -0.089244 0.062 Uiso 1 1 calc R U . . .
C31 C 0.6647(7) -0.0383(15) 0.6306(11) 0.038(5) Uani 1 1 d . . . . .
H31A H 0.676907 0.034160 0.593958 0.057 Uiso 1 1 calc R U . . .
H31B H 0.697045 -0.030100 0.677728 0.057 Uiso 1 1 calc R U . . .
H31C H 0.609883 -0.033134 0.645538 0.057 Uiso 1 1 calc R U . . .
C30 C 0.6808(6) -0.1751(14) 0.5899(10) 0.035(4) Uani 1 1 d . . . . .
H30A H 0.666735 -0.247363 0.626851 0.042 Uiso 1 1 calc R U . . .
H30B H 0.737131 -0.182324 0.579303 0.042 Uiso 1 1 calc R U . . .
O1 O 0.3983(7) -0.1036(16) 0.2998(11) 0.055(4) Uani 1 1 d . U . . .
C4 C 0.3199(6) 0.1835(15) 0.1841(10) 0.029(4) Uani 1 1 d . U . . .
H4 H 0.275546 0.208535 0.154614 0.034 Uiso 1 1 calc R U . . .
C32 C 0.6694(7) -0.3512(14) 0.4544(10) 0.036(4) Uani 1 1 d . . . . .
H32A H 0.646472 -0.365287 0.401652 0.043 Uiso 1 1 calc R U . . .
H32B H 0.725990 -0.338883 0.447575 0.043 Uiso 1 1 calc R U . . .
C12 C 0.2813(6) 0.987(2) -0.0001(9) 0.035(4) Uani 1 1 d . U . . .
H12A H 0.264834 1.011110 0.053918 0.042 Uiso 1 1 calc R U . . .
H12B H 0.287107 1.071102 -0.030202 0.042 Uiso 1 1 calc R U . . .
C14 C 0.4483(6) 1.0370(13) 0.0361(11) 0.031(4) Uani 1 1 d . U . . .
H14A H 0.442491 1.053045 0.093342 0.037 Uiso 1 1 calc R U . . .
H14B H 0.501591 1.004164 0.026853 0.037 Uiso 1 1 calc R U . . .
C9 C 0.3451(7) -0.2078(17) 0.2824(12) 0.050(5) Uani 1 1 d . U . . .
H9A H 0.355252 -0.241965 0.229386 0.076 Uiso 1 1 calc R U . . .
H9B H 0.292057 -0.173343 0.285170 0.076 Uiso 1 1 calc R U . . .
H9C H 0.351489 -0.279791 0.320845 0.076 Uiso 1 1 calc R U . . .
C35 C 0.4752(6) -0.2683(15) 0.4529(10) 0.042(5) Uani 1 1 d . . . . .
H35A H 0.479403 -0.195753 0.414568 0.063 Uiso 1 1 calc R U . . .
H35B H 0.421035 -0.277727 0.469472 0.063 Uiso 1 1 calc R U . . .
H35C H 0.492845 -0.351578 0.428837 0.063 Uiso 1 1 calc R U . . .
C34 C 0.5271(6) -0.2357(15) 0.5269(11) 0.031(4) Uani 1 1 d . . . . .
H34A H 0.526148 -0.312227 0.563619 0.038 Uiso 1 1 calc R U . . .
H34B H 0.505508 -0.157385 0.554715 0.038 Uiso 1 1 calc R U . . .
C6 C 0.3887(8) 0.021(2) 0.2611(14) 0.035(4) Uani 1 1 d . U . . .
C5 C 0.3227(7) 0.0567(15) 0.2165(11) 0.028(4) Uani 1 1 d . U . . .
H5 H 0.281432 -0.004431 0.208900 0.034 Uiso 1 1 calc R U . . .
C33 C 0.6546(8) -0.4798(19) 0.5067(12) 0.054(6) Uani 1 1 d . . . . .
H33A H 0.673329 -0.558803 0.478691 0.081 Uiso 1 1 calc R U . . .
H33B H 0.598996 -0.488915 0.517029 0.081 Uiso 1 1 calc R U . . .
H33C H 0.682446 -0.471018 0.556790 0.081 Uiso 1 1 calc R U . . .
C15 C 0.4380(8) 1.168(2) -0.0070(12) 0.062(7) Uani 1 1 d . U . . .
H15A H 0.437114 1.151687 -0.063870 0.093 Uiso 1 1 calc R U . . .
H15B H 0.481109 1.227575 0.005906 0.093 Uiso 1 1 calc R U . . .
H15C H 0.389018 1.209276 0.009157 0.093 Uiso 1 1 calc R U . . .
C13 C 0.2190(6) 0.9063(14) -0.0373(11) 0.047(5) Uani 1 1 d . U . . .
H13A H 0.231412 0.891666 -0.092969 0.070 Uiso 1 1 calc R U . . .
H13B H 0.169518 0.953665 -0.033116 0.070 Uiso 1 1 calc R U . . .
H13C H 0.215052 0.820250 -0.010384 0.070 Uiso 1 1 calc R U . . .
C29 C 0.5751(8) 0.8841(18) 0.1987(12) 0.062(6) Uani 1 1 d . U . . .
H29A H 0.530768 0.840138 0.173619 0.092 Uiso 1 1 calc R U . . .
H29B H 0.586500 0.967458 0.171046 0.092 Uiso 1 1 calc R U . . .
H29C H 0.562560 0.903437 0.253842 0.092 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
Au2 P2 2.282(8) . ?
Au2 C21 1.98(2) . ?
Au1 P1 2.269(8) . ?
Au1 C1 2.04(3) . ?
P1 C10 1.813(17) . ?
P1 C12 1.824(12) . ?
P1 C14 1.841(14) . ?
P2 C30 1.791(16) . ?
P2 C32 1.786(16) . ?
P2 C34 1.814(12) . ?
C23 C22 1.44(3) . ?
C23 C24 1.40(2) . ?
C23 C28 1.37(2) . ?
C21 C22 1.19(3) . ?
C26 O2 1.36(2) . ?
C26 C27 1.39(2) . ?
C26 C25 1.38(2) . ?
O2 C29 1.43(2) . ?
C1 C2 1.17(3) . ?
C2 C3 1.46(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.42(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.38(2) . ?
C28 H28 0.9300 . ?
C25 H25 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.33(2) . ?
C7 C6 1.37(2) . ?
C8 H8 0.9300 . ?
C8 C3 1.40(2) . ?
C3 C4 1.40(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.49(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C30 1.531(19) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
O1 C9 1.39(2) . ?
O1 C6 1.39(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.36(2) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.56(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.459(18) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.48(2) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 C34 1.544(18) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C6 C5 1.39(2) . ?
C5 H5 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

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
C21 Au2 P2 172.3(8) . . ?
C1 Au1 P1 176.1(7) . . ?
C10 P1 Au1 110.3(6) . . ?
C10 P1 C12 104.8(7) . . ?
C10 P1 C14 103.6(7) . . ?
C12 P1 Au1 114.1(6) . . ?
C12 P1 C14 106.0(9) . . ?
C14 P1 Au1 117.0(5) . . ?
C30 P2 Au2 110.4(6) . . ?
C30 P2 C34 105.2(8) . . ?
C32 P2 Au2 116.2(6) . . ?
C32 P2 C30 105.6(7) . . ?
C32 P2 C34 108.5(7) . . ?
C34 P2 Au2 110.3(6) . . ?
C24 C23 C22 120.1(14) . . ?
C28 C23 C22 121.6(14) . . ?
C28 C23 C24 118.4(19) . . ?
C22 C21 Au2 175(3) . . ?
O2 C26 C27 124.1(15) . . ?
O2 C26 C25 116.3(14) . . ?
C25 C26 C27 119.5(17) . . ?
C21 C22 C23 178(3) . . ?
C26 O2 C29 116.7(13) . . ?
C2 C1 Au1 169(2) . . ?
C1 C2 C3 173(3) . . ?
C26 C27 H27 120.8 . . ?
C26 C27 C28 118.4(13) . . ?
C28 C27 H27 120.8 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.1(14) . . ?
C25 C24 H24 119.9 . . ?
C23 C28 C27 121.7(14) . . ?
C23 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C26 C25 H25 119.2 . . ?
C24 C25 C26 121.6(14) . . ?
C24 C25 H25 119.2 . . ?
C8 C7 H7 119.9 . . ?
C8 C7 C6 120.2(16) . . ?
C6 C7 H7 119.9 . . ?
C7 C8 H8 118.7 . . ?
C7 C8 C3 122.6(14) . . ?
C3 C8 H8 118.7 . . ?
C8 C3 C2 122.4(15) . . ?
C4 C3 C2 122.1(16) . . ?
C4 C3 C8 115.5(17) . . ?
P1 C10 H10A 109.3 . . ?
P1 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 P1 111.7(11) . . ?
C11 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
P2 C30 H30A 108.6 . . ?
P2 C30 H30B 108.6 . . ?
C31 C30 P2 114.5(10) . . ?
C31 C30 H30A 108.6 . . ?
C31 C30 H30B 108.6 . . ?
H30A C30 H30B 107.6 . . ?
C9 O1 C6 118.5(14) . . ?
C3 C4 H4 118.7 . . ?
C5 C4 C3 122.6(14) . . ?
C5 C4 H4 118.7 . . ?
P2 C32 H32A 109.0 . . ?
P2 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C33 C32 P2 112.8(12) . . ?
C33 C32 H32A 109.0 . . ?
C33 C32 H32B 109.0 . . ?
P1 C12 H12A 108.5 . . ?
P1 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C13 C12 P1 115.0(13) . . ?
C13 C12 H12A 108.5 . . ?
C13 C12 H12B 108.5 . . ?
P1 C14 H14A 108.8 . . ?
P1 C14 H14B 108.8 . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 P1 114.0(11) . . ?
C15 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
P2 C34 H34A 109.4 . . ?
P2 C34 H34B 109.4 . . ?
C35 C34 P2 111.2(11) . . ?
C35 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C7 C6 O1 114.9(16) . . ?
C7 C6 C5 120.8(19) . . ?
C5 C6 O1 124.3(15) . . ?
C4 C5 C6 118.2(13) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O2 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
O2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au2 P2 C30 C31 44.2(11) . . . . ?
Au2 P2 C32 C33 -173.3(9) . . . . ?
Au2 P2 C34 C35 64.1(10) . . . . ?
Au1 P1 C10 C11 30.0(11) . . . . ?
Au1 P1 C12 C13 -60.4(14) . . . . ?
Au1 P1 C14 C15 -172.6(12) . . . . ?
C23 C24 C25 C26 -1(3) . . . . ?
C26 C27 C28 C23 -5(3) . . . . ?
C22 C23 C24 C25 179(2) . . . . ?
C22 C23 C28 C27 -176(2) . . . . ?
O2 C26 C27 C28 -179.3(19) . . . . ?
O2 C26 C25 C24 -177.8(18) . . . . ?
C2 C3 C4 C5 179(2) . . . . ?
C27 C26 O2 C29 12(3) . . . . ?
C27 C26 C25 C24 0(3) . . . . ?
C24 C23 C28 C27 4(3) . . . . ?
C28 C23 C24 C25 -1(3) . . . . ?
C25 C26 O2 C29 -170.1(17) . . . . ?
C25 C26 C27 C28 3(3) . . . . ?
C7 C8 C3 C2 180(2) . . . . ?
C7 C8 C3 C4 -1(3) . . . . ?
C7 C6 C5 C4 0(3) . . . . ?
C8 C7 C6 O1 -179.1(19) . . . . ?
C8 C7 C6 C5 -1(3) . . . . ?
C8 C3 C4 C5 0(3) . . . . ?
C3 C4 C5 C6 1(3) . . . . ?
C10 P1 C12 C13 60.2(15) . . . . ?
C10 P1 C14 C15 65.8(14) . . . . ?
C30 P2 C32 C33 63.9(12) . . . . ?
C30 P2 C34 C35 -176.8(9) . . . . ?
O1 C6 C5 C4 177.8(19) . . . . ?
C32 P2 C30 C31 170.5(10) . . . . ?
C32 P2 C34 C35 -64.1(12) . . . . ?
C12 P1 C10 C11 -93.1(12) . . . . ?
C12 P1 C14 C15 -44.2(15) . . . . ?
C14 P1 C10 C11 156.0(10) . . . . ?
C14 P1 C12 C13 169.4(13) . . . . ?
C9 O1 C6 C7 -170.7(16) . . . . ?
C9 O1 C6 C5 11(3) . . . . ?
C34 P2 C30 C31 -74.8(13) . . . . ?
C34 P2 C32 C33 -48.5(14) . . . . ?
C6 C7 C8 C3 2(3) . . . . ?

loop_
_axis.id
_axis.type
_axis.equipment
_axis.parity
_axis.depends_on
_axis.zero
_axis.vector[1]
_axis.vector[2]
_axis.vector[3]
source . source . . . 0.99999995 0.00000000 0.00030037
omega rotation goniometer -1 . 0.33691000 0.00000000 0.00000000 1.00000000
kappa rotation goniometer -1 omega 0.00043000 -0.76615415 0.00000000 0.64265684
phi rotation goniometer -1 kappa . 0.00004800 0.00000000 1.00000000
theta rotation goniometer -1 . 0.40100000 0.00000000 0.00000000 1.00000000
matrixX general general . phi . 1.00000000 0.00000000 0.00000000
matrixY general general . phi . 0.00000000 1.00000000 0.00000000
matrixZ general general . phi . 0.00000000 0.00000000 1.00000000
dacX translation general . phi . 0.00000000 1.00000000 0.00000000
dacY translation general . phi . -1.00000000 0.00000000 0.00000000
dacZ translation general . phi . 0.00000000 0.00000000 1.00000000

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.241
_oxdiff_exptl_absorpt_empirical_full_min 0.790
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.30(3)
2 0.70(3)

# start Validation Reply Form
_vrf_PLAT029_appr6_1p94GPa       
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.724 Why?  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 38.5 deg.
;
_vrf_PLAT342_appr6_1p94GPa       
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02273 Ang.  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 38.5 deg.
;
_vrf_PLAT911_appr6_1p94GPa       
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        732 Report
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 38.5 deg.
;
_vrf_PLAT973_appr6_1p94GPa       
;
PROBLEM: Check Calcd Positive Resid. Density on       Au1       1.67 eA-3  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 38.5 deg.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-pentane/dichloromethane'
####################################################################### 
# 
# 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_appr2_0p89GPa
_database_code_depnum_ccdc_archive 'CCDC 2370859'
loop_
_audit_author_name
_audit_author_address
'Roza Jastrzebska'
;University of Warsaw
Poland
;
_audit_update_record             
;
2024-07-24 deposited with the CCDC.	2025-01-09 downloaded from the CCDC.
;
_audit_creation_date             2024-05-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H22 Au O P'
_chemical_formula_sum            'C15 H22 Au O P'
_chemical_formula_weight         446.26
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C15 H22 O P Au'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0013 0.0009 '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'
O O 0.0058 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0671 0.0586 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -0.6570 6.0260 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P b 21 a'
_space_group_name_Hall           'P -2a -2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, y, -z'
'-x+1/2, y+1/2, z'
'-x, y+1/2, -z'

_cell_length_a                   17.3429(4)
_cell_length_b                   9.9201(2)
_cell_length_c                   16.9287(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2912.47(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12598
_cell_measurement_temperature    295.65(16)
_cell_measurement_theta_max      26.0610
_cell_measurement_theta_min      1.8450
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.513
_exptl_absorpt_correction_T_max  0.61779
_exptl_absorpt_correction_T_min  0.60968
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.035
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1712
_exptl_crystal_preparation       
'Mounted in a Diamond-Anvil Cell using silicone oil as pressure medium.,Luminescent'
_exptl_crystal_pressure_history  
'Pressurized to 0.89 GPa and left to stabilize over ? hours.'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
High-pressure measurement at 0.89(5) GPa in a Merill-Basset Diamond Anvil Cell
with effective opening angle of 52 deg. and silicone oil used as a pressure medium.
Pressure determined by monitoring the shift of the ruby R1-fluorescence line.
;
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_Laue_measured_fraction_full 0.912
_diffrn_reflns_Laue_measured_fraction_max 0.806
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            52871
_diffrn_reflns_point_group_measured_fraction_full 0.915
_diffrn_reflns_point_group_measured_fraction_max 0.788
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         27.029
_diffrn_reflns_theta_min         1.853
_diffrn_ambient_environment      'Diamond Anvil Cell filled with silicone oil'
_diffrn_ambient_pressure         890000
_diffrn_ambient_temperature      295.65(16)
_diffrn_crystal_treatment        
'pressurized rapidly in silicone oil as a hydrostatic medium'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0128
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.806
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00   5.00   1.00   90.00    --  -25.00 114.00 -45.00   93
  2  ω    -37.00  29.00   1.00   90.00    --  -25.00 -39.00-167.00   66
  3  ω    -42.00 -12.00   1.00   90.00    --  -25.00 -26.00   8.00   30
  4  ω    -26.00  10.00   1.00   90.00    --  -25.00  67.00 -23.00   36
  5  ω    -14.00  18.00   1.00   90.00    --  -25.00 -97.00  35.00   32
  6  ω    -14.00  21.00   1.00   90.00    --  -25.00 -97.00-143.00   35
  7  ω      2.00  43.00   1.00   90.00    --  -25.00 -26.00   8.00   41
  8  ω    -97.00 -14.00   1.00   90.00    --  -25.00 135.00 123.00   83
  9  ω    -64.00  28.00   1.00   90.00    --  -25.00  53.00 162.00   92
 10  ω    -29.00  37.00   1.00   90.00    --   25.08  39.00 167.00   66
 11  ω    -20.00  60.00   1.00   90.00    --   25.08 -67.00  23.00   80
 12  ω    -12.00  14.00   1.00   90.00    --   25.08  97.00 143.00   26
 13  ω    -28.00  62.00   1.00   90.00    --   25.08 -39.00-167.00   90
 14  ω    -54.00  42.00   1.00   90.00    --   25.08  26.00  -8.00   96
 15  ω    -16.00  14.00   1.00   90.00    --   25.08  97.00 -35.00   30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 
'Diamond Anvil Cell, effective opening angle 52 deg.'
_diffrn_orient_matrix_axis[1]    matrixX
_diffrn_orient_matrix_axis[2]    matrixY
_diffrn_orient_matrix_axis[3]    matrixZ
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0262359261
_diffrn_orient_matrix_UB_12      0.0195336391
_diffrn_orient_matrix_UB_13      0.0032635581
_diffrn_orient_matrix_UB_21      0.0147191381
_diffrn_orient_matrix_UB_22      0.0165550123
_diffrn_orient_matrix_UB_23      0.0413712811
_diffrn_orient_matrix_UB_31      0.0136981048
_diffrn_orient_matrix_UB_32      0.0196070122
_diffrn_orient_matrix_UB_33      -0.0381705087
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.56087
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Ag) X-ray Source'
_reflns_Friedel_coverage         0.865
_reflns_Friedel_fraction_full    0.917
_reflns_Friedel_fraction_max     0.767
_reflns_number_gt                6480
_reflns_number_total             10223
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.194
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.156
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.457(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         10223
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      0.975
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0153P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0475
_refine_ls_wR_factor_ref         0.0564
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.543(18)
 0.457(18)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C30(H30A,H30B), C32(H32A,H32B), C12(H12A,H12B), C14(H14A,
 H14B), C34(H34A,H34B)
3.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C24(H24), C28(H28), C25(H25), C7(H7), C8(H8), C4(H4), C5(H5)
3.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C31(H31A,H31B,H31C), C9(H9A,H9B,H9C), C35(H35A,H35B,
 H35C), C33(H33A,H33B,H33C), C15(H15A,H15B,H15C), C13(H13A,H13B,H13C), C29(H29A,
 H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au2 Au 0.63307(2) -0.00523(2) 0.42169(3) 0.03228(9) Uani 1 1 d . . . . .
Au1 Au 0.37649(2) 0.70423(2) 0.07688(3) 0.03222(9) Uani 1 1 d . . . . .
P1 P 0.37690(10) 0.8990(5) 0.00452(17) 0.0268(9) Uani 1 1 d . . . . .
P2 P 0.62773(11) -0.1938(5) 0.49759(18) 0.0277(9) Uani 1 1 d . . . . .
C23 C 0.6346(4) 0.4171(12) 0.3041(8) 0.029(3) Uani 1 1 d . . . . .
C21 C 0.6343(5) 0.1706(14) 0.3658(8) 0.039(3) Uani 1 1 d . . . . .
C26 C 0.6368(5) 0.6706(9) 0.2327(6) 0.030(2) Uani 1 1 d . . . . .
C22 C 0.6349(5) 0.2823(13) 0.3381(8) 0.034(3) Uani 1 1 d . . . . .
O2 O 0.6427(4) 0.7946(8) 0.1979(5) 0.052(2) Uani 1 1 d . . . . .
C1 C 0.3769(4) 0.5239(13) 0.1324(8) 0.036(3) Uani 1 1 d . . . . .
C2 C 0.3780(4) 0.4126(13) 0.1576(8) 0.033(3) Uani 1 1 d . . . . .
C27 C 0.5674(5) 0.6199(8) 0.2629(5) 0.031(2) Uani 1 1 d . . . . .
H27 H 0.522022 0.669645 0.259802 0.037 Uiso 1 1 calc R U . . .
C24 C 0.7036(4) 0.4716(7) 0.2755(5) 0.035(2) Uani 1 1 d . . . . .
H24 H 0.749193 0.422703 0.279094 0.042 Uiso 1 1 calc R U . . .
C28 C 0.5683(4) 0.4918(9) 0.2980(5) 0.0331(19) Uani 1 1 d . . . . .
H28 H 0.522586 0.456354 0.317791 0.040 Uiso 1 1 calc R U . . .
C25 C 0.7035(4) 0.5978(7) 0.2421(6) 0.036(2) Uani 1 1 d . . . . .
H25 H 0.749925 0.635065 0.225446 0.043 Uiso 1 1 calc R U . . .
C7 C 0.4486(5) 0.1134(8) 0.2691(6) 0.037(2) Uani 1 1 d . . . . .
H7 H 0.491606 0.089277 0.298637 0.045 Uiso 1 1 calc R U . . .
C8 C 0.4448(4) 0.2374(8) 0.2346(6) 0.036(2) Uani 1 1 d . . . . .
H8 H 0.486552 0.295589 0.239298 0.044 Uiso 1 1 calc R U . . .
C3 C 0.3797(5) 0.2799(13) 0.1921(7) 0.031(3) Uani 1 1 d . . . . .
C10 C 0.4045(4) 0.8658(6) -0.0973(5) 0.032(2) Uani 1 1 d . . . . .
H10A H 0.381735 0.934074 -0.131036 0.038 Uiso 1 1 calc R U . . .
H10B H 0.460093 0.873107 -0.101913 0.038 Uiso 1 1 calc R U . . .
C11 C 0.3793(4) 0.7260(9) -0.1265(7) 0.044(3) Uani 1 1 d . . . . .
H11A H 0.392800 0.716138 -0.181186 0.067 Uiso 1 1 calc R U . . .
H11B H 0.324466 0.716941 -0.120567 0.067 Uiso 1 1 calc R U . . .
H11C H 0.404768 0.657691 -0.096026 0.067 Uiso 1 1 calc R U . . .
C31 C 0.6618(5) -0.0355(8) 0.6290(6) 0.042(2) Uani 1 1 d . . . . .
H31A H 0.677455 0.035866 0.594312 0.063 Uiso 1 1 calc R U . . .
H31B H 0.689896 -0.029213 0.677732 0.063 Uiso 1 1 calc R U . . .
H31C H 0.607539 -0.027914 0.639571 0.063 Uiso 1 1 calc R U . . .
C30 C 0.6783(4) -0.1713(7) 0.5901(5) 0.036(2) Uani 1 1 d . . . . .
H30A H 0.663440 -0.242885 0.626058 0.044 Uiso 1 1 calc R U . . .
H30B H 0.733249 -0.179068 0.580708 0.044 Uiso 1 1 calc R U . . .
O1 O 0.3989(4) -0.0988(9) 0.2979(5) 0.062(2) Uani 1 1 d . . . . .
C4 C 0.3200(4) 0.1880(8) 0.1844(5) 0.036(2) Uani 1 1 d . . . . .
H4 H 0.276087 0.212251 0.156180 0.043 Uiso 1 1 calc R U . . .
C32 C 0.6682(4) -0.3459(6) 0.4552(5) 0.037(2) Uani 1 1 d . . . . .
H32A H 0.645371 -0.360029 0.403610 0.045 Uiso 1 1 calc R U . . .
H32B H 0.723125 -0.332475 0.447664 0.045 Uiso 1 1 calc R U . . .
C12 C 0.2839(4) 0.9824(9) -0.0009(5) 0.037(2) Uani 1 1 d . . . . .
H12A H 0.269228 1.010846 0.051866 0.044 Uiso 1 1 calc R U . . .
H12B H 0.289182 1.062863 -0.033005 0.044 Uiso 1 1 calc R U . . .
C14 C 0.4444(4) 1.0285(6) 0.0359(5) 0.0324(19) Uani 1 1 d . . . . .
H14A H 0.436850 1.044932 0.091887 0.039 Uiso 1 1 calc R U . . .
H14B H 0.496388 0.994497 0.029034 0.039 Uiso 1 1 calc R U . . .
C9 C 0.3474(5) -0.2020(9) 0.2841(6) 0.055(3) Uani 1 1 d . . . . .
H9A H 0.341050 -0.214106 0.228210 0.083 Uiso 1 1 calc R U . . .
H9B H 0.298508 -0.180007 0.307437 0.083 Uiso 1 1 calc R U . . .
H9C H 0.366641 -0.283857 0.307062 0.083 Uiso 1 1 calc R U . . .
C35 C 0.4782(4) -0.2616(8) 0.4537(6) 0.044(2) Uani 1 1 d . . . . .
H35A H 0.482297 -0.188749 0.416603 0.066 Uiso 1 1 calc R U . . .
H35B H 0.425530 -0.270608 0.470385 0.066 Uiso 1 1 calc R U . . .
H35C H 0.494701 -0.343846 0.429008 0.066 Uiso 1 1 calc R U . . .
C34 C 0.5288(4) -0.2327(8) 0.5249(6) 0.038(2) Uani 1 1 d . . . . .
H34A H 0.528530 -0.310534 0.559538 0.046 Uiso 1 1 calc R U . . .
H34B H 0.507349 -0.157189 0.553926 0.046 Uiso 1 1 calc R U . . .
C6 C 0.3887(5) 0.0245(11) 0.2600(7) 0.039(3) Uani 1 1 d . . . . .
C5 C 0.3244(5) 0.0591(8) 0.2183(6) 0.038(2) Uani 1 1 d . . . . .
H5 H 0.284113 -0.001877 0.212440 0.045 Uiso 1 1 calc R U . . .
C33 C 0.6564(5) -0.4725(9) 0.5044(6) 0.055(3) Uani 1 1 d . . . . .
H33A H 0.674687 -0.549399 0.475566 0.083 Uiso 1 1 calc R U . . .
H33B H 0.602464 -0.483407 0.515635 0.083 Uiso 1 1 calc R U . . .
H33C H 0.684443 -0.464566 0.553054 0.083 Uiso 1 1 calc R U . . .
C15 C 0.4375(5) 1.1606(8) -0.0074(6) 0.049(3) Uani 1 1 d . . . . .
H15A H 0.439157 1.144642 -0.063257 0.074 Uiso 1 1 calc R U . . .
H15B H 0.479380 1.218548 0.007468 0.074 Uiso 1 1 calc R U . . .
H15C H 0.389441 1.202894 0.006142 0.074 Uiso 1 1 calc R U . . .
C13 C 0.2210(4) 0.8981(7) -0.0341(6) 0.047(2) Uani 1 1 d . . . . .
H13A H 0.227996 0.889255 -0.090137 0.070 Uiso 1 1 calc R U . . .
H13B H 0.172191 0.940161 -0.023675 0.070 Uiso 1 1 calc R U . . .
H13C H 0.222162 0.810540 -0.010061 0.070 Uiso 1 1 calc R U . . .
C29 C 0.5777(5) 0.8805(9) 0.2004(7) 0.065(3) Uani 1 1 d . . . . .
H29A H 0.536388 0.840901 0.170619 0.098 Uiso 1 1 calc R U . . .
H29B H 0.590876 0.966357 0.178033 0.098 Uiso 1 1 calc R U . . .
H29C H 0.561697 0.892447 0.254231 0.098 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
Au2 P2 2.271(4) . ?
Au2 C21 1.985(13) . ?
Au1 P1 2.288(5) . ?
Au1 C1 2.021(13) . ?
P1 C10 1.819(8) . ?
P1 C12 1.815(7) . ?
P1 C14 1.817(8) . ?
P2 C30 1.808(8) . ?
P2 C32 1.812(8) . ?
P2 C34 1.818(8) . ?
C23 C22 1.455(19) . ?
C23 C24 1.399(11) . ?
C23 C28 1.371(11) . ?
C21 C22 1.203(18) . ?
C26 O2 1.368(12) . ?
C26 C27 1.401(12) . ?
C26 C25 1.373(11) . ?
O2 C29 1.414(11) . ?
C1 C2 1.184(18) . ?
C2 C3 1.440(18) . ?
C27 H27 0.9300 . ?
C27 C28 1.403(12) . ?
C24 H24 0.9300 . ?
C24 C25 1.374(10) . ?
C28 H28 0.9300 . ?
C25 H25 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.363(12) . ?
C7 C6 1.371(12) . ?
C8 H8 0.9300 . ?
C8 C3 1.402(12) . ?
C3 C4 1.386(13) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.536(11) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C30 1.527(10) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
O1 C9 1.380(11) . ?
O1 C6 1.393(13) . ?
C4 H4 0.9300 . ?
C4 C5 1.404(11) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.520(11) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.486(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.507(10) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 C34 1.519(10) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C6 C5 1.363(13) . ?
C5 H5 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

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
C21 Au2 P2 173.8(4) . . ?
C1 Au1 P1 175.3(4) . . ?
C10 P1 Au1 110.8(3) . . ?
C12 P1 Au1 114.2(3) . . ?
C12 P1 C10 105.6(4) . . ?
C12 P1 C14 105.3(4) . . ?
C14 P1 Au1 116.2(3) . . ?
C14 P1 C10 103.6(4) . . ?
C30 P2 Au2 111.6(3) . . ?
C30 P2 C32 104.9(4) . . ?
C30 P2 C34 105.3(4) . . ?
C32 P2 Au2 116.5(3) . . ?
C32 P2 C34 106.8(4) . . ?
C34 P2 Au2 110.9(3) . . ?
C24 C23 C22 119.3(8) . . ?
C28 C23 C22 121.9(8) . . ?
C28 C23 C24 118.8(10) . . ?
C22 C21 Au2 174.4(13) . . ?
O2 C26 C27 123.0(8) . . ?
O2 C26 C25 117.3(8) . . ?
C25 C26 C27 119.5(9) . . ?
C21 C22 C23 179.2(12) . . ?
C26 O2 C29 118.0(7) . . ?
C2 C1 Au1 173.4(13) . . ?
C1 C2 C3 177.3(15) . . ?
C26 C27 H27 121.0 . . ?
C26 C27 C28 118.0(7) . . ?
C28 C27 H27 121.0 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.6(8) . . ?
C25 C24 H24 120.2 . . ?
C23 C28 C27 122.1(8) . . ?
C23 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C26 C25 C24 121.9(8) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C8 C7 H7 120.2 . . ?
C8 C7 C6 119.7(8) . . ?
C6 C7 H7 120.2 . . ?
C7 C8 H8 119.0 . . ?
C7 C8 C3 122.0(8) . . ?
C3 C8 H8 119.0 . . ?
C8 C3 C2 119.9(9) . . ?
C4 C3 C2 123.2(9) . . ?
C4 C3 C8 116.9(10) . . ?
P1 C10 H10A 108.9 . . ?
P1 C10 H10B 108.9 . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 P1 113.2(6) . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
P2 C30 H30A 109.0 . . ?
P2 C30 H30B 109.0 . . ?
C31 C30 P2 113.1(6) . . ?
C31 C30 H30A 109.0 . . ?
C31 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C9 O1 C6 119.5(8) . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.3(8) . . ?
C5 C4 H4 119.4 . . ?
P2 C32 H32A 108.6 . . ?
P2 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
C33 C32 P2 114.8(6) . . ?
C33 C32 H32A 108.6 . . ?
C33 C32 H32B 108.6 . . ?
P1 C12 H12A 108.6 . . ?
P1 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 P1 114.5(6) . . ?
C13 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
P1 C14 H14A 108.5 . . ?
P1 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
C15 C14 P1 114.9(6) . . ?
C15 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
P2 C34 H34A 109.1 . . ?
P2 C34 H34B 109.1 . . ?
C35 C34 P2 112.6(6) . . ?
C35 C34 H34A 109.1 . . ?
C35 C34 H34B 109.1 . . ?
H34A C34 H34B 107.8 . . ?
C7 C6 O1 114.6(8) . . ?
C5 C6 C7 121.1(10) . . ?
C5 C6 O1 124.3(9) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 119.1(7) . . ?
C6 C5 H5 120.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O2 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
O2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au2 P2 C30 C31 43.6(7) . . . . ?
Au2 P2 C32 C33 -174.2(5) . . . . ?
Au2 P2 C34 C35 61.9(6) . . . . ?
Au1 P1 C10 C11 31.7(7) . . . . ?
Au1 P1 C12 C13 -57.6(7) . . . . ?
Au1 P1 C14 C15 -173.9(5) . . . . ?
C23 C24 C25 C26 -2.9(14) . . . . ?
C26 C27 C28 C23 0.7(13) . . . . ?
C22 C23 C24 C25 178.9(10) . . . . ?
C22 C23 C28 C27 -177.8(10) . . . . ?
O2 C26 C27 C28 -179.4(9) . . . . ?
O2 C26 C25 C24 -179.2(9) . . . . ?
C2 C3 C4 C5 179.3(10) . . . . ?
C27 C26 O2 C29 7.0(15) . . . . ?
C27 C26 C25 C24 4.7(15) . . . . ?
C24 C23 C28 C27 1.0(15) . . . . ?
C28 C23 C24 C25 0.0(15) . . . . ?
C25 C26 O2 C29 -169.0(9) . . . . ?
C25 C26 C27 C28 -3.6(14) . . . . ?
C7 C8 C3 C2 179.2(10) . . . . ?
C7 C8 C3 C4 -2.2(15) . . . . ?
C7 C6 C5 C4 0.0(16) . . . . ?
C8 C7 C6 O1 -179.9(9) . . . . ?
C8 C7 C6 C5 -1.4(16) . . . . ?
C8 C3 C4 C5 0.6(14) . . . . ?
C3 C4 C5 C6 0.4(14) . . . . ?
C10 P1 C12 C13 64.4(8) . . . . ?
C10 P1 C14 C15 64.3(7) . . . . ?
C30 P2 C32 C33 61.8(7) . . . . ?
C30 P2 C34 C35 -177.3(5) . . . . ?
O1 C6 C5 C4 178.3(10) . . . . ?
C32 P2 C30 C31 170.7(6) . . . . ?
C32 P2 C34 C35 -66.1(6) . . . . ?
C12 P1 C10 C11 -92.4(7) . . . . ?
C12 P1 C14 C15 -46.4(7) . . . . ?
C14 P1 C10 C11 157.1(6) . . . . ?
C14 P1 C12 C13 173.6(7) . . . . ?
C9 O1 C6 C7 -171.4(9) . . . . ?
C9 O1 C6 C5 10.2(17) . . . . ?
C34 P2 C30 C31 -76.8(7) . . . . ?
C34 P2 C32 C33 -49.6(8) . . . . ?
C6 C7 C8 C3 2.6(15) . . . . ?

loop_
_axis.id
_axis.type
_axis.equipment
_axis.parity
_axis.depends_on
_axis.zero
_axis.vector[1]
_axis.vector[2]
_axis.vector[3]
source . source . . . 0.99999993 0.00000000 0.00037559
omega rotation goniometer -1 . 0.36226000 0.00000000 0.00000000 1.00000000
kappa rotation goniometer -1 omega -0.01457000 -0.76608180 0.00000000
0.64274309
phi rotation goniometer -1 kappa . 0.00014120 0.00000000 0.99999999
theta rotation goniometer -1 . 0.42200000 0.00000000 0.00000000 1.00000000
matrixX general general . phi . 1.00000000 0.00000000 0.00000000
matrixY general general . phi . 0.00000000 1.00000000 0.00000000
matrixZ general general . phi . 0.00000000 0.00000000 1.00000000
dacX translation general . phi . 0.00000000 1.00000000 0.00000000
dacY translation general . phi . -1.00000000 0.00000000 0.00000000
dacZ translation general . phi . 0.00000000 0.00000000 1.00000000

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.772
_oxdiff_exptl_absorpt_empirical_full_min 0.879
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.543(18)
2 0.457(18)

# start Validation Reply Form
_vrf_PLAT029_appr2_0p89GPa       
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.912 Why?  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 52 deg.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-pentane/dichloromethane'
####################################################################### 
# 
# 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_appr5_0p33GPa
_database_code_depnum_ccdc_archive 'CCDC 2370876'
loop_
_audit_author_name
_audit_author_address
'Roza Jastrzebska'
;University of Warsaw
Poland
;
_audit_update_record             
;
2024-07-24 deposited with the CCDC.	2025-01-09 downloaded from the CCDC.
;
_audit_creation_date             2024-02-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H22 Au O P'
_chemical_formula_sum            'C15 H22 Au O P'
_chemical_formula_weight         446.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C15 H22 O P Au'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0013 0.0009 '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 -0.6570 6.0260 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0058 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0671 0.0586 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.0628(9)
_cell_length_b                   11.0945(4)
_cell_length_c                   17.7070(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3155.5(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5564
_cell_measurement_temperature    295.5(3)
_cell_measurement_theta_max      24.5360
_cell_measurement_theta_min      2.0580
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.089
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.36a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1712
_exptl_crystal_preparation       
'Mounted in a Diamond-Anvil Cell using silicone oil as pressure medium.,Luminescent'
_exptl_crystal_pressure_history  
'Pressurized to 0.33 GPa and left to stabilize over ? hours.'
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
High-pressure measurement at 0.33(5) GPa in a Merill-Basset Diamond Anvil Cell
with effective opening angle of 51 deg. and silicone oil used as a pressure medium.
Pressure determined by monitoring the shift of the ruby R1-fluorescence line.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.919
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35162
_diffrn_reflns_point_group_measured_fraction_full 0.919
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         20.510
_diffrn_reflns_theta_min         1.815
_diffrn_ambient_environment      'Diamond Anvil Cell filled with silicone oil'
_diffrn_ambient_pressure         330000
_diffrn_ambient_temperature      295.5(3)
_diffrn_crystal_treatment        
'pressurized rapidly in silicone oil as a hydrostatic medium'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0128
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     10.00  35.00   1.00   60.00    --   22.04  53.00 -17.00   25
  2  ω    -20.00  51.00   1.00   90.00    --   22.04 -53.00  17.00   71
  3  ω    -27.00  51.00   1.00   90.00    --   22.04 -39.00-167.00   78
  4  ω    -50.00  45.00   1.00   90.00    --   22.04  26.00  -8.00   95
  5  ω    -13.00  17.00   1.00   90.00    --   22.04  97.00 143.00   30
  6  ω    -20.00   7.00   1.00   90.00    --   22.04 114.00 -45.00   27
  7  ω    -32.00  -6.00   1.00   90.00    --   22.04  39.00 167.00   26
  8  ω    -67.00 -13.00   1.00   90.00    --  -22.19 135.00 123.00   54
  9  ω    -23.00  28.00   1.00   90.00    --  -22.19  39.00 -12.00   51
 10  ω    -85.00   1.00   1.00   90.00    --  -22.19 114.00 -45.00   86
 11  ω    -45.00  48.00   1.00   90.00    --  -22.19 -26.00   8.00   93
 12  ω    -34.00  29.00   1.00   90.00    --  -22.19  53.00 162.00   63
 13  ω    -17.00  21.00   1.00   90.00    --  -22.19 -97.00-143.00   38
 14  ω    -16.00  21.00   1.00   90.00    --  -22.19 -97.00  35.00   37
 15  ω    -50.00  45.00   1.00   15.00    --   22.04  26.00  -8.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 
'Diamond Anvil Cell, effective opening angle 51 deg.'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0280698018
_diffrn_orient_matrix_UB_12      0.0291718516
_diffrn_orient_matrix_UB_13      0.0039395935
_diffrn_orient_matrix_UB_21      0.0085926994
_diffrn_orient_matrix_UB_22      -0.0262371656
_diffrn_orient_matrix_UB_23      0.0258332096
_diffrn_orient_matrix_UB_31      0.0187233879
_diffrn_orient_matrix_UB_32      -0.0316895172
_diffrn_orient_matrix_UB_33      -0.0177534866
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.56087
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Ag) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1505
_reflns_number_total             2939
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.36a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.42.36a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.36a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.075
_refine_diff_density_min         -1.755
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         2939
_refine_ls_number_restraints     204
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0522
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0739P)²+10.8659P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1311
_refine_ls_wR_factor_ref         0.1734
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C3A \\sim C3 \\sim C8A \\sim C8 \\sim C7A \\sim C7 \\sim C6A \\sim C6 \\sim C5A
\\sim C5 \\sim C4A \\sim C4: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 1.7A
C9A \\sim C9 \\sim O1A \\sim O1: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 1.7A
3. Others
 Sof(H14C)=Sof(H14D)=Sof(C15A)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C9A)=
 Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(O1A)=Sof(C3A)=Sof(C8A)=Sof(H8A)=Sof(C7A)=
 Sof(H7A)=Sof(C6A)=Sof(C5A)=Sof(H5A)=Sof(C4A)=Sof(H4A)=1-FVAR(1)
 Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=Sof(C3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=
 Sof(C6)=Sof(O1)=Sof(H14A)=Sof(H14B)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C15)=Sof(H15D)=Sof(H15E)=Sof(H15F)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C10(H10A,H10B), C14(H14C,H14D), C14(H14A,H14B)
4.b Me refined with riding coordinates:
 C15A(H15A,H15B,H15C)
4.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C4(H4), C5(H5), C8A(H8A), C7A(H7A), C5A(H5A), C4A(H4A)
4.d Fitted hexagon refined as free rotating group:
 C3A(C8A,C7A,C6A,C5A,C4A)
4.e Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C11(H11A,H11B,H11C), C9(H9A,H9B,H9C), C9A(H9AA,H9AB,
 H9AC), C15(H15D,H15E,H15F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.38834(3) 0.75305(4) 0.32590(3) 0.0682(3) Uani 1 1 d . . . . .
P1 P 0.4027(2) 0.9303(3) 0.26204(18) 0.0732(10) Uani 1 1 d . . . . .
C7 C 0.4462(16) 0.2280(17) 0.5204(10) 0.079(6) Uani 0.747(19) 1 d . U P A 1
H7 H 0.489470 0.204343 0.551990 0.095 Uiso 0.747(19) 1 calc R U P A 1
C8 C 0.4437(17) 0.344(2) 0.4947(13) 0.074(7) Uani 0.747(19) 1 d . U P A 1
H8 H 0.484318 0.397686 0.510924 0.089 Uiso 0.747(19) 1 calc R U P A 1
C3 C 0.3823(19) 0.384(2) 0.4450(16) 0.063(6) Uani 0.747(19) 1 d . U P A 1
C4 C 0.3239(19) 0.300(3) 0.4266(15) 0.073(6) Uani 0.747(19) 1 d . U P A 1
H4 H 0.280649 0.322338 0.394664 0.088 Uiso 0.747(19) 1 calc R U P A 1
C5 C 0.3257(15) 0.182(2) 0.4531(12) 0.081(7) Uani 0.747(19) 1 d . U P A 1
H5 H 0.284927 0.127100 0.438082 0.097 Uiso 0.747(19) 1 calc R U P A 1
C6 C 0.3868(16) 0.146(2) 0.5008(11) 0.080(6) Uani 0.747(19) 1 d . U P A 1
C12 C 0.3117(10) 1.0247(11) 0.2677(8) 0.096(5) Uani 1 1 d . . . . .
H12A H 0.265085 0.980823 0.246295 0.115 Uiso 1 1 calc R U . . .
H12B H 0.299303 1.038664 0.320582 0.115 Uiso 1 1 calc R U . . .
O1 O 0.3965(14) 0.0324(15) 0.5310(10) 0.110(6) Uani 0.747(19) 1 d . U P A 1
C2 C 0.3787(8) 0.4981(12) 0.4110(6) 0.067(4) Uani 1 1 d . . . . .
C1 C 0.3798(8) 0.5973(12) 0.3812(7) 0.073(4) Uani 1 1 d . . . . .
C10 C 0.4233(10) 0.9131(12) 0.1616(7) 0.091(5) Uani 1 1 d . . . . .
H10A H 0.430382 0.992214 0.139145 0.109 Uiso 1 1 calc R U . . .
H10B H 0.474936 0.869038 0.154947 0.109 Uiso 1 1 calc R U . . .
C13 C 0.3176(12) 1.1462(13) 0.2283(9) 0.138(7) Uani 1 1 d . . . . .
H13A H 0.327648 1.134072 0.175388 0.206 Uiso 1 1 calc R U . . .
H13B H 0.362579 1.191865 0.249705 0.206 Uiso 1 1 calc R U . . .
H13C H 0.266368 1.189466 0.234916 0.206 Uiso 1 1 calc R U . . .
C11 C 0.3536(13) 0.8468(17) 0.1204(8) 0.143(7) Uani 1 1 d . . . . .
H11A H 0.372045 0.824795 0.070743 0.214 Uiso 1 1 calc R U . . .
H11B H 0.305790 0.898415 0.116550 0.214 Uiso 1 1 calc R U . . .
H11C H 0.338975 0.775431 0.148084 0.214 Uiso 1 1 calc R U . . .
C14 C 0.4903(11) 1.0201(13) 0.2964(8) 0.098(5) Uani 1 1 d . . . . .
H14C H 0.540745 0.972591 0.292006 0.118 Uiso 0.253(19) 1 calc R U P A 2
H14D H 0.496475 1.090246 0.264200 0.118 Uiso 0.253(19) 1 calc R U P A 2
H14A H 0.494209 1.093049 0.266431 0.118 Uiso 0.747(19) 1 calc R U P A 1
H14B H 0.479418 1.043603 0.348208 0.118 Uiso 0.747(19) 1 calc R U P A 1
C15A C 0.481(7) 1.065(6) 0.384(5) 0.22(6) Uani 0.253(19) 1 d . . P A 2
H15A H 0.528515 1.111688 0.398461 0.332 Uiso 0.253(19) 1 calc R U P A 2
H15B H 0.431484 1.114263 0.389083 0.332 Uiso 0.253(19) 1 calc R U P A 2
H15C H 0.475806 0.996473 0.416921 0.332 Uiso 0.253(19) 1 calc R U P A 2
C9 C 0.343(2) -0.0573(19) 0.5083(14) 0.117(10) Uani 0.747(19) 1 d . U P A 1
H9A H 0.331948 -0.048853 0.455320 0.176 Uiso 0.747(19) 1 calc R U P A 1
H9B H 0.292106 -0.051283 0.536126 0.176 Uiso 0.747(19) 1 calc R U P A 1
H9C H 0.368370 -0.134343 0.517589 0.176 Uiso 0.747(19) 1 calc R U P A 1
C9A C 0.292(6) -0.026(6) 0.546(5) 0.13(2) Uani 0.253(19) 1 d . U P A 2
H9AA H 0.324483 -0.089336 0.523736 0.192 Uiso 0.253(19) 1 calc R U P A 2
H9AB H 0.253580 0.004888 0.509042 0.192 Uiso 0.253(19) 1 calc R U P A 2
H9AC H 0.262011 -0.056197 0.588508 0.192 Uiso 0.253(19) 1 calc R U P A 2
O1A O 0.347(4) 0.071(4) 0.570(3) 0.105(14) Uani 0.253(19) 1 d . U P A 2
C3A C 0.364(6) 0.377(6) 0.447(5) 0.067(11) Uani 0.253(19) 1 d G U P A 2
C8A C 0.417(4) 0.357(5) 0.508(4) 0.068(11) Uani 0.253(19) 1 d G U P A 2
H8A H 0.457860 0.414314 0.519663 0.082 Uiso 0.253(19) 1 calc R U P A 2
C7A C 0.410(3) 0.253(5) 0.550(3) 0.077(10) Uani 0.253(19) 1 d G U P A 2
H7A H 0.446163 0.239301 0.590581 0.092 Uiso 0.253(19) 1 calc R U P A 2
C6A C 0.350(4) 0.168(4) 0.532(3) 0.080(10) Uani 0.253(19) 1 d G U P A 2
C5A C 0.297(4) 0.188(6) 0.472(3) 0.081(11) Uani 0.253(19) 1 d G U P A 2
H5A H 0.256064 0.130796 0.459663 0.097 Uiso 0.253(19) 1 calc R U P A 2
C4A C 0.304(5) 0.292(8) 0.429(4) 0.071(11) Uani 0.253(19) 1 d G U P A 2
H4A H 0.267760 0.305809 0.388743 0.085 Uiso 0.253(19) 1 calc R U P A 2
C15 C 0.5723(14) 0.955(2) 0.2931(10) 0.105(8) Uani 0.747(19) 1 d . . P A 1
H15D H 0.572503 0.890827 0.329576 0.158 Uiso 0.747(19) 1 calc R U P A 1
H15E H 0.616557 1.010216 0.304168 0.158 Uiso 0.747(19) 1 calc R U P A 1
H15F H 0.580112 0.921889 0.243483 0.158 Uiso 0.747(19) 1 calc R U P A 1


_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 2.280(3) . ?
Au1 C1 1.991(14) . ?
P1 C12 1.800(14) . ?
P1 C10 1.819(12) . ?
P1 C14 1.827(15) . ?
C7 H7 0.9300 . ?
C7 C8 1.36(2) . ?
C7 C6 1.36(2) . ?
C8 H8 0.9300 . ?
C8 C3 1.40(2) . ?
C3 C4 1.36(2) . ?
C3 C2 1.40(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.39(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.35(3) . ?
C6 O1 1.38(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.522(16) . ?
O1 C9 1.37(3) . ?
C2 C1 1.221(15) . ?
C2 C3A 1.50(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.53(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C14 H14C 0.9700 . ?
C14 H14D 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15A 1.64(8) . ?
C14 C15 1.50(2) . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C9A O1A 1.46(7) . ?
O1A C6A 1.27(5) . ?
C3A C8A 1.3900 . ?
C3A C4A 1.3900 . ?
C8A H8A 0.9300 . ?
C8A C7A 1.3900 . ?
C7A H7A 0.9300 . ?
C7A C6A 1.3900 . ?
C6A C5A 1.3900 . ?
C5A H5A 0.9300 . ?
C5A C4A 1.3900 . ?
C4A H4A 0.9300 . ?
C15 H15D 0.9600 . ?
C15 H15E 0.9600 . ?
C15 H15F 0.9600 . ?

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 P1 178.1(4) . . ?
C12 P1 Au1 113.1(5) . . ?
C12 P1 C10 105.2(7) . . ?
C12 P1 C14 106.8(8) . . ?
C10 P1 Au1 114.4(4) . . ?
C10 P1 C14 104.0(7) . . ?
C14 P1 Au1 112.5(5) . . ?
C8 C7 H7 119.2 . . ?
C8 C7 C6 121.6(19) . . ?
C6 C7 H7 119.2 . . ?
C7 C8 H8 118.9 . . ?
C7 C8 C3 122.2(16) . . ?
C3 C8 H8 118.9 . . ?
C8 C3 C2 126.1(19) . . ?
C4 C3 C8 114.6(17) . . ?
C4 C3 C2 119(2) . . ?
C3 C4 H4 118.3 . . ?
C3 C4 C5 123.4(17) . . ?
C5 C4 H4 118.3 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(17) . . ?
C6 C5 H5 120.0 . . ?
C7 C6 O1 115.6(19) . . ?
C5 C6 C7 118.2(18) . . ?
C5 C6 O1 126(2) . . ?
P1 C12 H12A 108.3 . . ?
P1 C12 H12B 108.3 . . ?
H12A C12 H12B 107.4 . . ?
C13 C12 P1 116.1(11) . . ?
C13 C12 H12A 108.3 . . ?
C13 C12 H12B 108.3 . . ?
C9 O1 C6 118.6(18) . . ?
C1 C2 C3 176.7(18) . . ?
C1 C2 C3A 172(4) . . ?
C2 C1 Au1 175.0(11) . . ?
P1 C10 H10A 109.1 . . ?
P1 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 P1 112.6(11) . . ?
C11 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P1 C14 H14C 108.7 . . ?
P1 C14 H14D 108.7 . . ?
P1 C14 H14A 108.9 . . ?
P1 C14 H14B 108.9 . . ?
H14C C14 H14D 107.6 . . ?
H14A C14 H14B 107.7 . . ?
C15A C14 P1 114(4) . . ?
C15A C14 H14C 108.7 . . ?
C15A C14 H14D 108.7 . . ?
C15 C14 P1 113.5(13) . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C14 C15A H15A 109.5 . . ?
C14 C15A H15B 109.5 . . ?
C14 C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
O1A C9A H9AA 109.5 . . ?
O1A C9A H9AB 109.5 . . ?
O1A C9A H9AC 109.5 . . ?
C6A O1A C9A 119(5) . . ?
C8A C3A C2 112(4) . . ?
C8A C3A C4A 120.0 . . ?
C4A C3A C2 128(4) . . ?
C3A C8A H8A 120.0 . . ?
C3A C8A C7A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
C8A C7A H7A 120.0 . . ?
C8A C7A C6A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
O1A C6A C7A 118(4) . . ?
O1A C6A C5A 122(4) . . ?
C5A C6A C7A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C14 C15 H15D 109.5 . . ?
C14 C15 H15E 109.5 . . ?
C14 C15 H15F 109.5 . . ?
H15D C15 H15E 109.5 . . ?
H15D C15 H15F 109.5 . . ?
H15E C15 H15F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 P1 C12 C13 178.3(10) . . . . ?
Au1 P1 C10 C11 60.7(14) . . . . ?
Au1 P1 C14 C15A -64(3) . . . . ?
Au1 P1 C14 C15 57.1(13) . . . . ?
C7 C8 C3 C4 2(3) . . . . ?
C7 C8 C3 C2 -175(3) . . . . ?
C7 C6 O1 C9 -174(2) . . . . ?
C8 C7 C6 C5 2(3) . . . . ?
C8 C7 C6 O1 -179.7(19) . . . . ?
C8 C3 C4 C5 -2(3) . . . . ?
C3 C4 C5 C6 1(3) . . . . ?
C4 C5 C6 C7 -1(3) . . . . ?
C4 C5 C6 O1 -180(2) . . . . ?
C5 C6 O1 C9 4(4) . . . . ?
C6 C7 C8 C3 -2(3) . . . . ?
C12 P1 C10 C11 -64.0(13) . . . . ?
C12 P1 C14 C15A 61(3) . . . . ?
C12 P1 C14 C15 -178.3(12) . . . . ?
C2 C3 C4 C5 175(3) . . . . ?
C2 C3A C8A C7A 177(7) . . . . ?
C2 C3A C4A C5A -177(8) . . . . ?
C10 P1 C12 C13 -56.2(13) . . . . ?
C10 P1 C14 C15A 172(3) . . . . ?
C10 P1 C14 C15 -67.2(13) . . . . ?
C14 P1 C12 C13 54.0(13) . . . . ?
C14 P1 C10 C11 -176.2(13) . . . . ?
C9A O1A C6A C7A -172(6) . . . . ?
C9A O1A C6A C5A 6(9) . . . . ?
O1A C6A C5A C4A -177(6) . . . . ?
C3A C8A C7A C6A 0.0 . . . . ?
C8A C3A C4A C5A 0.0 . . . . ?
C8A C7A C6A O1A 177(6) . . . . ?
C8A C7A C6A C5A 0.0 . . . . ?
C7A C6A C5A C4A 0.0 . . . . ?
C6A C5A C4A C3A 0.0 . . . . ?
C4A C3A C8A C7A 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.051
_oxdiff_exptl_absorpt_empirical_full_min 0.763

# start Validation Reply Form
_vrf_EXPT005_appr5_0p33GPa       
;
PROBLEM: _exptl_crystal_description is missing
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 51 deg.
;
_vrf_PLAT029_appr5_0p33GPa       
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.919 Why?  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 51 deg.
;
_vrf_PLAT699_appr5_0p33GPa       
;
PROBLEM: Missing _exptl_crystal_description Value .......     Please Do !  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 51 deg.
;
_vrf_PLAT911_appr5_0p33GPa       
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        226 Report
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 51 deg.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-pentane/dichloromethane'
####################################################################### 
# 
# 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_appr5_2p13GPa
_database_code_depnum_ccdc_archive 'CCDC 2370875'
loop_
_audit_author_name
_audit_author_address
'Roza Jastrzebska'
;University of Warsaw
Poland
;
_audit_update_record             
;
2024-07-24 deposited with the CCDC.	2025-01-09 downloaded from the CCDC.
;
_audit_creation_date             2023-05-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H22 Au O P'
_chemical_formula_sum            'C15 H22 Au O P'
_chemical_formula_weight         446.26
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C15 H22 O P Au'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0013 0.0009 '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 -0.6570 6.0260 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0058 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0671 0.0586 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 1 a'
_space_group_name_Hall           'P -2a'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, y, -z'

_cell_length_a                   16.7021(6)
_cell_length_b                   9.8830(3)
_cell_length_c                   16.8029(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                93.865(3)
_cell_volume                     2767.29(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8058
_cell_measurement_temperature    294.7(3)
_cell_measurement_theta_max      19.6880
_cell_measurement_theta_min      2.4260
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.803
_exptl_absorpt_correction_T_max  0.20757
_exptl_absorpt_correction_T_min  0.19601
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.36a (Rigaku Oxford Diffraction, 2021)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.142
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1712
_exptl_crystal_preparation       
'Mounted in a Diamond-Anvil Cell using silicone oil as pressure medium.,Luminescent'
_exptl_crystal_pressure_history  
'Pressurized to 2.13 GPa and left to stabilize over ? hours.'
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
High-pressure measurement at 2.13(5) GPa in a Merill-Basset Diamond Anvil Cell
with effective opening angle of 51 deg. and silicone oil used as a pressure medium.
Pressure determined by monitoring the shift of the ruby R1-fluorescence line.
;
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_Laue_measured_fraction_full 0.651
_diffrn_reflns_Laue_measured_fraction_max 0.604
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22719
_diffrn_reflns_point_group_measured_fraction_full 0.643
_diffrn_reflns_point_group_measured_fraction_max 0.583
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         20.977
_diffrn_reflns_theta_min         2.513
_diffrn_ambient_environment      'Diamond Anvil Cell filled with silicone oil'
_diffrn_ambient_pressure         2130000
_diffrn_ambient_temperature      294.7(3)
_diffrn_crystal_treatment        
'pressurized rapidly in silicone oil as a hydrostatic medium'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0128
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.651
_diffrn_measured_fraction_theta_max 0.604
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     10.00  35.00   1.00   60.00    --   22.04  53.00 -17.00   25
  2  ω    -20.00  51.00   1.00   95.00    --   22.04 -53.00  17.00   71
  3  ω    -27.00  51.00   1.00   95.00    --   22.04 -39.00-167.00   78
  4  ω    -50.00  45.00   1.00   95.00    --   22.04  26.00  -8.00   95
  5  ω    -13.00  17.00   1.00   95.00    --   22.04  97.00 143.00   30
  6  ω    -20.00   7.00   1.00   95.00    --   22.04 114.00 -45.00   27
  7  ω    -32.00  -6.00   1.00   95.00    --   22.04  39.00 167.00   26
  8  ω    -67.00 -13.00   1.00   95.00    --  -22.19 135.00 123.00   54
  9  ω    -23.00  28.00   1.00   95.00    --  -22.19  39.00 -12.00   51
 10  ω    -85.00   1.00   1.00   95.00    --  -22.19 114.00 -45.00   86
 11  ω    -45.00  48.00   1.00   95.00    --  -22.19 -26.00   8.00   93
 12  ω    -34.00  29.00   1.00   95.00    --  -22.19  53.00 162.00   63
 13  ω    -17.00  21.00   1.00   95.00    --  -22.19 -97.00-143.00   38
 14  ω    -16.00  21.00   1.00   95.00    --  -22.19 -97.00  35.00   37
 15  ω    -50.00  45.00   1.00   60.00    --   22.04  26.00  -8.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 
'Diamond Anvil Cell, effective opening angle 51 deg.'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0260618715
_diffrn_orient_matrix_UB_12      -0.0379671868
_diffrn_orient_matrix_UB_13      0.0040788950
_diffrn_orient_matrix_UB_21      -0.0089981972
_diffrn_orient_matrix_UB_22      0.0272505665
_diffrn_orient_matrix_UB_23      0.0274262832
_diffrn_orient_matrix_UB_31      -0.0191501385
_diffrn_orient_matrix_UB_32      0.0321626829
_diffrn_orient_matrix_UB_33      -0.0184265919
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.56087
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Ag) X-ray Source'
_reflns_Friedel_coverage         0.927
_reflns_Friedel_fraction_full    0.636
_reflns_Friedel_fraction_max     0.562
_reflns_number_gt                5324
_reflns_number_total             7038
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.36a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.42.36a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.36a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.143
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     666
_refine_ls_number_reflns         7038
_refine_ls_number_restraints     410
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      0.986
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0258P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0711
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.94(3)
 0.06(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
C49 \\sim O3 \\sim C46 \\sim C47 \\sim C45 \\sim C44 \\sim C48 \\sim C43 \\sim
C42 \\sim C41: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 1.7A
C34 \\sim C35 \\sim C31 \\sim C30 \\sim C33 \\sim C32 \\sim P2: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C21 \\sim C22 \\sim C23 \\sim C28 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim
O2 \\sim C29: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 1.7A
C15 \\sim C14 \\sim C11 \\sim C10 \\sim C13 \\sim C12 \\sim P1: within 2A with
sigma of 0.03 and sigma for terminal atoms of 0.06 within 2A
C51 \\sim C50 \\sim C53 \\sim C52 \\sim C55 \\sim C54 \\sim P3: within 2A with
sigma of 0.03 and sigma for terminal atoms of 0.06 within 2A
C9 \\sim O1 \\sim C6 \\sim C5 \\sim C7 \\sim C4 \\sim C8 \\sim C3 \\sim C2
\\sim C1: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 1.7A
C75 \\sim C74 \\sim C73 \\sim C72 \\sim C70 \\sim C71 \\sim P4: within 2A with
sigma of 0.03 and sigma for terminal atoms of 0.06 within 2A
C61 \\sim C62 \\sim C63 \\sim C64 \\sim C68 \\sim C65 \\sim C67 \\sim C66 \\sim
O4 \\sim C69: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 1.7A
Uanis(C29) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C54)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C74(H74A,H74B), C30(H30A,H30B), C34(H34A,H34B), C70(H70A,H70B), C32(H32A,
 H32B), C52(H52A,H52B), C54(H54A,H54B), C50(H50A,H50B), C72(H72A,H72B),
 C14(H14A,H14B), C10(H10A,H10B), C12(H12A,H12B)
4.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C5(H5), C44(H44), C24(H24), C8(H8), C65(H65), C64(H64), C48(H48),
 C67(H67), C68(H68), C28(H28), C4(H4), C27(H27), C25(H25), C45(H45), C47(H47)
4.c Idealised Me refined as rotating group:
 C55(H55A,H55B,H55C), C53(H53A,H53B,H53C), C31(H31A,H31B,H31C), C71(H71A,H71B,
 H71C), C51(H51A,H51B,H51C), C11(H11A,H11B,H11C), C9(H9A,H9B,H9C), C15(H15A,
 H15B,H15C), C33(H33A,H33B,H33C), C13(H13A,H13B,H13C), C69(H69A,H69B,H69C),
 C29(H29A,H29B,H29C), C49(H49A,H49B,H49C), C75(H75A,H75B,H75C), C73(H73A,H73B,
 H73C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au2 Au 0.36568(6) 0.30543(9) 0.92392(5) 0.0393(5) Uani 1 1 d . . . . .
Au3 Au 0.61860(7) 0.98226(10) 0.41557(5) 0.0410(5) Uani 1 1 d . . . . .
Au4 Au 0.59885(7) 0.78045(9) 0.91477(5) 0.0381(5) Uani 1 1 d . . . . .
Au1 Au 0.34701(6) 0.50104(10) 0.42817(4) 0.0387(5) Uani 1 1 d . . . . .
P3 P 0.6120(6) 1.1775(10) 0.4870(3) 0.035(3) Uani 1 1 d . U . . .
P4 P 0.6048(6) 0.5937(10) 0.9923(3) 0.031(3) Uani 1 1 d . U . . .
P1 P 0.3514(7) 0.7002(10) 0.4988(3) 0.037(4) Uani 1 1 d . U . . .
P2 P 0.3611(7) 0.1123(10) 0.9985(3) 0.034(4) Uani 1 1 d . U . . .
C21 C 0.367(2) 0.486(4) 0.8684(11) 0.042(10) Uani 1 1 d . U . . .
C2 C 0.350(2) 0.212(3) 0.3446(11) 0.038(8) Uani 1 1 d . U . . .
C1 C 0.3479(19) 0.327(4) 0.3729(13) 0.046(10) Uani 1 1 d . U . . .
C62 C 0.6043(18) 1.078(3) 0.8339(11) 0.026(8) Uani 1 1 d . U . . .
C61 C 0.5997(18) 0.958(3) 0.8595(11) 0.029(9) Uani 1 1 d . U . . .
C3 C 0.349(2) 0.073(4) 0.3089(11) 0.035(7) Uani 1 1 d . U . . .
C41 C 0.615(2) 0.803(4) 0.3617(13) 0.051(11) Uani 1 1 d . U . . .
C74 C 0.7079(17) 0.578(3) 1.0219(11) 0.037(9) Uani 1 1 d . U . . .
H74A H 0.728467 0.661719 1.046672 0.045 Uiso 1 1 calc R U . . .
H74B H 0.709755 0.506081 1.061138 0.045 Uiso 1 1 calc R U . . .
C30 C 0.4131(15) 0.142(2) 1.0939(10) 0.025(7) Uani 1 1 d . U . . .
H30A H 0.398776 0.067625 1.129684 0.030 Uiso 1 1 calc R U . . .
H30B H 0.470581 0.145022 1.085155 0.030 Uiso 1 1 calc R U . . .
C34 C 0.2619(18) 0.059(3) 1.0270(12) 0.037(8) Uani 1 1 d . U . . .
H34A H 0.263417 -0.020534 1.060620 0.045 Uiso 1 1 calc R U . . .
H34B H 0.239864 0.130194 1.058171 0.045 Uiso 1 1 calc R U . . .
C70 C 0.5469(17) 0.605(3) 1.0822(11) 0.036(9) Uani 1 1 d . U . . .
H70A H 0.490075 0.596457 1.069671 0.043 Uiso 1 1 calc R U . . .
H70B H 0.558533 0.532178 1.118050 0.043 Uiso 1 1 calc R U . . .
C32 C 0.407(2) -0.031(3) 0.9562(11) 0.050(9) Uani 1 1 d . U . . .
H32A H 0.386523 -0.045859 0.902747 0.060 Uiso 1 1 calc R U . . .
H32B H 0.464443 -0.008887 0.952001 0.060 Uiso 1 1 calc R U . . .
C52 C 0.5073(19) 1.222(3) 0.4858(13) 0.050(10) Uani 1 1 d . U . . .
H52A H 0.503275 1.288981 0.444279 0.060 Uiso 1 1 calc R U . . .
H52B H 0.475791 1.141139 0.468063 0.060 Uiso 1 1 calc R U . . .
C54 C 0.6738(18) 1.327(3) 0.4575(11) 0.036(7) Uani 1 1 d . U . . .
H54A H 0.729675 1.311019 0.467142 0.044 Uiso 1 1 calc R U . . .
H54B H 0.667393 1.341093 0.400826 0.044 Uiso 1 1 calc R U . . .
C50 C 0.6389(18) 1.154(3) 0.5913(10) 0.040(10) Uani 1 1 d . U . . .
H50A H 0.696714 1.165382 0.597192 0.049 Uiso 1 1 calc R U . . .
H50B H 0.615128 1.221571 0.623736 0.049 Uiso 1 1 calc R U . . .
C72 C 0.5697(19) 0.430(3) 0.9515(12) 0.052(10) Uani 1 1 d . U . . .
H72A H 0.511801 0.427494 0.945730 0.062 Uiso 1 1 calc R U . . .
H72B H 0.592330 0.421132 0.898719 0.062 Uiso 1 1 calc R U . . .
C55 C 0.654(3) 1.452(3) 0.5003(13) 0.057(15) Uani 1 1 d . U . . .
H55A H 0.601493 1.475938 0.485425 0.085 Uiso 1 1 calc R U . . .
H55B H 0.692713 1.525065 0.486553 0.085 Uiso 1 1 calc R U . . .
H55C H 0.655892 1.436710 0.556700 0.085 Uiso 1 1 calc R U . . .
C53 C 0.4675(19) 1.270(4) 0.5521(14) 0.091(18) Uani 1 1 d . U . . .
H53A H 0.415508 1.296148 0.536412 0.137 Uiso 1 1 calc R U . . .
H53B H 0.498165 1.347096 0.573667 0.137 Uiso 1 1 calc R U . . .
H53C H 0.461657 1.199977 0.591646 0.137 Uiso 1 1 calc R U . . .
O1 O 0.3403(17) -0.306(3) 0.2018(10) 0.071(9) Uani 1 1 d . U . . .
O4 O 0.5826(17) 1.588(3) 0.7001(10) 0.055(9) Uani 1 1 d . U . . .
C6 C 0.350(2) -0.176(3) 0.2386(12) 0.044(7) Uani 1 1 d . U . . .
C66 C 0.592(2) 1.469(3) 0.7339(12) 0.033(8) Uani 1 1 d . U . . .
C23 C 0.366(2) 0.727(4) 0.8069(13) 0.037(8) Uani 1 1 d . U . . .
C22 C 0.367(2) 0.599(3) 0.8412(11) 0.034(8) Uani 1 1 d . U . . .
C43 C 0.609(2) 0.554(4) 0.2989(13) 0.040(9) Uani 1 1 d . U . . .
C7 C 0.2834(19) -0.102(3) 0.2281(12) 0.045(8) Uani 1 1 d . U . . .
H7 H 0.238501 -0.137121 0.200134 0.054 Uiso 1 1 calc R U . . .
C63 C 0.596(2) 1.203(3) 0.7992(12) 0.028(7) Uani 1 1 d . U . . .
C5 C 0.4104(17) -0.134(3) 0.2873(11) 0.039(8) Uani 1 1 d . U . . .
H5 H 0.451367 -0.190851 0.297551 0.047 Uiso 1 1 calc R U . . .
C44 C 0.551(2) 0.456(3) 0.3109(13) 0.046(9) Uani 1 1 d . U . . .
H44 H 0.507246 0.474688 0.342691 0.055 Uiso 1 1 calc R U . . .
C24 C 0.437(2) 0.794(3) 0.7707(12) 0.037(8) Uani 1 1 d . U . . .
H24 H 0.485968 0.753620 0.771710 0.045 Uiso 1 1 calc R U . . .
C8 C 0.287(2) 0.029(3) 0.2624(12) 0.041(8) Uani 1 1 d . U . . .
H8 H 0.246553 0.085745 0.252331 0.049 Uiso 1 1 calc R U . . .
C65 C 0.5238(19) 1.384(3) 0.7464(10) 0.035(8) Uani 1 1 d . U . . .
H65 H 0.474604 1.414029 0.730891 0.042 Uiso 1 1 calc R U . . .
C64 C 0.5246(16) 1.256(3) 0.7807(10) 0.030(7) Uani 1 1 d . U . . .
H64 H 0.476482 1.206531 0.791189 0.036 Uiso 1 1 calc R U . . .
C42 C 0.612(2) 0.696(4) 0.3352(12) 0.045(9) Uani 1 1 d . U . . .
C48 C 0.6765(17) 0.520(3) 0.2526(10) 0.042(8) Uani 1 1 d . U . . .
H48 H 0.719474 0.583821 0.245711 0.051 Uiso 1 1 calc R U . . .
C67 C 0.6661(19) 1.419(3) 0.7536(11) 0.035(8) Uani 1 1 d . U . . .
H67 H 0.713655 1.471090 0.743690 0.042 Uiso 1 1 calc R U . . .
C68 C 0.668(2) 1.290(3) 0.7887(12) 0.033(8) Uani 1 1 d . U . . .
H68 H 0.716434 1.260589 0.805606 0.039 Uiso 1 1 calc R U . . .
C28 C 0.2952(19) 0.793(3) 0.8031(11) 0.042(8) Uani 1 1 d . U . . .
H28 H 0.248967 0.752132 0.825982 0.050 Uiso 1 1 calc R U . . .
C4 C 0.4120(17) -0.010(3) 0.3213(11) 0.036(8) Uani 1 1 d . U . . .
H4 H 0.455203 0.019612 0.353074 0.043 Uiso 1 1 calc R U . . .
C46 C 0.617(3) 0.302(4) 0.2313(14) 0.049(9) Uani 1 1 d . U . . .
C27 C 0.291(2) 0.922(3) 0.7651(12) 0.035(8) Uani 1 1 d . U . . .
H27 H 0.243250 0.964337 0.761588 0.042 Uiso 1 1 calc R U . . .
C31 C 0.392(2) 0.273(3) 1.1323(11) 0.042(12) Uani 1 1 d . U . . .
H31A H 0.338230 0.291821 1.118246 0.063 Uiso 1 1 calc R U . . .
H31B H 0.428532 0.346001 1.114045 0.063 Uiso 1 1 calc R U . . .
H31C H 0.396235 0.265364 1.189077 0.063 Uiso 1 1 calc R U . . .
O3 O 0.6279(19) 0.178(3) 0.1919(10) 0.071(10) Uani 1 1 d . U . . .
C71 C 0.5678(17) 0.743(3) 1.1230(11) 0.030(11) Uani 1 1 d . U . . .
H71A H 0.562528 0.814998 1.085275 0.045 Uiso 1 1 calc R U . . .
H71B H 0.621962 0.746136 1.142296 0.045 Uiso 1 1 calc R U . . .
H71C H 0.531826 0.754133 1.166754 0.045 Uiso 1 1 calc R U . . .
C51 C 0.609(2) 1.012(3) 0.6197(12) 0.044(12) Uani 1 1 d . U . . .
H51A H 0.638225 0.945630 0.592429 0.067 Uiso 1 1 calc R U . . .
H51B H 0.553083 0.997454 0.608712 0.067 Uiso 1 1 calc R U . . .
H51C H 0.618262 1.005370 0.675988 0.067 Uiso 1 1 calc R U . . .
C26 C 0.364(2) 0.984(4) 0.7330(13) 0.035(8) Uani 1 1 d . U . . .
C11 C 0.350(2) 0.536(3) 0.6357(12) 0.055(14) Uani 1 1 d . U . . .
H11A H 0.341614 0.464858 0.597169 0.082 Uiso 1 1 calc R U . . .
H11B H 0.320409 0.512073 0.683251 0.082 Uiso 1 1 calc R U . . .
H11C H 0.406039 0.548876 0.648043 0.082 Uiso 1 1 calc R U . . .
C9 C 0.388(2) -0.407(3) 0.2276(12) 0.052(12) Uani 1 1 d . U . . .
H9A H 0.439328 -0.397671 0.201064 0.079 Uiso 1 1 calc R U . . .
H9B H 0.362587 -0.494800 0.215541 0.079 Uiso 1 1 calc R U . . .
H9C H 0.396357 -0.399546 0.284041 0.079 Uiso 1 1 calc R U . . .
C15 C 0.304(2) 0.965(3) 0.5066(11) 0.045(13) Uani 1 1 d . U . . .
H15A H 0.354940 1.003020 0.488224 0.067 Uiso 1 1 calc R U . . .
H15B H 0.305205 0.955011 0.563399 0.067 Uiso 1 1 calc R U . . .
H15C H 0.262955 1.024957 0.492581 0.067 Uiso 1 1 calc R U . . .
C33 C 0.394(3) -0.164(3) 1.0033(13) 0.065(14) Uani 1 1 d . U . . .
H33A H 0.416342 -0.236230 0.974545 0.098 Uiso 1 1 calc R U . . .
H33B H 0.337063 -0.185145 1.010217 0.098 Uiso 1 1 calc R U . . .
H33C H 0.418899 -0.154092 1.054424 0.098 Uiso 1 1 calc R U . . .
C14 C 0.2848(18) 0.826(3) 0.4675(11) 0.038(9) Uani 1 1 d . U . . .
H14A H 0.288372 0.835658 0.410155 0.046 Uiso 1 1 calc R U . . .
H14B H 0.230148 0.794026 0.480437 0.046 Uiso 1 1 calc R U . . .
C10 C 0.3208(17) 0.667(3) 0.6018(10) 0.044(10) Uani 1 1 d . U . . .
H10A H 0.341393 0.742464 0.634703 0.053 Uiso 1 1 calc R U . . .
H10B H 0.262709 0.663309 0.604786 0.053 Uiso 1 1 calc R U . . .
C13 C 0.5128(17) 0.692(3) 0.5307(13) 0.040(9) Uani 1 1 d . U . . .
H13A H 0.514382 0.615188 0.495546 0.061 Uiso 1 1 calc R U . . .
H13B H 0.499846 0.660290 0.583525 0.061 Uiso 1 1 calc R U . . .
H13C H 0.564293 0.741034 0.531033 0.061 Uiso 1 1 calc R U . . .
C12 C 0.4508(18) 0.782(3) 0.5028(12) 0.044(10) Uani 1 1 d . U . . .
H12A H 0.465419 0.814915 0.450087 0.052 Uiso 1 1 calc R U . . .
H12B H 0.450468 0.859198 0.538045 0.052 Uiso 1 1 calc R U . . .
C25 C 0.4310(19) 0.912(3) 0.7363(12) 0.037(8) Uani 1 1 d . U . . .
H25 H 0.476903 0.951068 0.711719 0.044 Uiso 1 1 calc R U . . .
C45 C 0.5527(19) 0.325(3) 0.2770(12) 0.049(9) Uani 1 1 d . U . . .
H45 H 0.511582 0.258512 0.285490 0.058 Uiso 1 1 calc R U . . .
C69 C 0.645(3) 1.675(4) 0.6969(18) 0.075(14) Uani 1 1 d . U . . .
H69A H 0.679337 1.652293 0.653585 0.112 Uiso 1 1 calc R U . . .
H69B H 0.674613 1.672992 0.745924 0.112 Uiso 1 1 calc R U . . .
H69C H 0.627863 1.765028 0.688691 0.112 Uiso 1 1 calc R U . . .
O2 O 0.3686(14) 1.102(2) 0.6933(9) 0.041(7) Uani 1 1 d . U . . .
C29 C 0.302(2) 1.187(4) 0.7001(13) 0.054(10) Uani 1 1 d . U . . .
H29A H 0.258042 1.149260 0.668482 0.081 Uiso 1 1 calc R U . . .
H29B H 0.318048 1.276240 0.681494 0.081 Uiso 1 1 calc R U . . .
H29C H 0.285730 1.190807 0.754740 0.081 Uiso 1 1 calc R U . . .
C49 C 0.577(2) 0.065(4) 0.2128(13) 0.057(14) Uani 1 1 d . U . . .
H49A H 0.587793 -0.009919 0.179222 0.086 Uiso 1 1 calc R U . . .
H49B H 0.522278 0.086750 0.206270 0.086 Uiso 1 1 calc R U . . .
H49C H 0.586317 0.041917 0.267351 0.086 Uiso 1 1 calc R U . . .
C75 C 0.763(2) 0.546(3) 0.9510(12) 0.049(13) Uani 1 1 d . U . . .
H75A H 0.758983 0.614096 0.910773 0.074 Uiso 1 1 calc R U . . .
H75B H 0.745456 0.458745 0.929221 0.074 Uiso 1 1 calc R U . . .
H75C H 0.817043 0.544565 0.968939 0.074 Uiso 1 1 calc R U . . .
C47 C 0.679(2) 0.396(3) 0.2185(13) 0.043(9) Uani 1 1 d . U . . .
H47 H 0.721613 0.375541 0.186516 0.052 Uiso 1 1 calc R U . . .
C73 C 0.590(3) 0.309(3) 1.0003(11) 0.060(15) Uani 1 1 d . U . . .
H73A H 0.562242 0.228579 0.979663 0.090 Uiso 1 1 calc R U . . .
H73B H 0.574742 0.322017 1.054642 0.090 Uiso 1 1 calc R U . . .
H73C H 0.647069 0.299511 0.997789 0.090 Uiso 1 1 calc R U . . .
C35 C 0.2061(17) 0.025(3) 0.9562(10) 0.042(10) Uani 1 1 d . U . . .
H35A H 0.227045 -0.046411 0.925349 0.062 Uiso 1 1 calc R U . . .
H35B H 0.202827 0.104074 0.923437 0.062 Uiso 1 1 calc R U . . .
H35C H 0.153608 -0.003872 0.975385 0.062 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
Au2 P2 2.280(9) . ?
Au2 C21 2.01(3) . ?
Au3 P3 2.282(8) . ?
Au3 C41 1.99(4) . ?
Au4 P4 2.267(8) . ?
Au4 C61 1.99(3) . ?
Au1 P1 2.295(9) . ?
Au1 C1 1.96(3) . ?
P3 C52 1.83(3) . ?
P3 C54 1.81(3) . ?
P3 C50 1.827(18) . ?
P4 C74 1.81(3) . ?
P4 C70 1.80(2) . ?
P4 C72 1.82(3) . ?
P1 C14 1.799(19) . ?
P1 C10 1.83(2) . ?
P1 C12 1.80(4) . ?
P2 C30 1.84(2) . ?
P2 C34 1.77(4) . ?
P2 C32 1.80(2) . ?
C21 C22 1.21(4) . ?
C2 C1 1.23(4) . ?
C2 C3 1.50(4) . ?
C62 C61 1.25(4) . ?
C62 C63 1.38(4) . ?
C3 C8 1.33(5) . ?
C3 C4 1.40(3) . ?
C41 C42 1.14(5) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 C75 1.55(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.51(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.53(3) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 C71 1.54(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.54(4) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.40(2) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.49(3) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.53(5) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 C73 1.51(3) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
O1 C6 1.43(4) . ?
O1 C9 1.39(2) . ?
O4 C66 1.33(3) . ?
O4 C69 1.31(5) . ?
C6 C7 1.38(3) . ?
C6 C5 1.34(4) . ?
C66 C65 1.38(4) . ?
C66 C67 1.40(3) . ?
C23 C22 1.39(4) . ?
C23 C24 1.45(5) . ?
C23 C28 1.40(3) . ?
C43 C44 1.34(5) . ?
C43 C42 1.53(5) . ?
C43 C48 1.42(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.42(4) . ?
C63 C64 1.37(3) . ?
C63 C68 1.44(5) . ?
C5 H5 0.9300 . ?
C5 C4 1.35(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.41(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.32(3) . ?
C8 H8 0.9300 . ?
C65 H65 0.9300 . ?
C65 C64 1.39(3) . ?
C64 H64 0.9300 . ?
C48 H48 0.9300 . ?
C48 C47 1.36(4) . ?
C67 H67 0.9300 . ?
C67 C68 1.41(4) . ?
C68 H68 0.9300 . ?
C28 H28 0.9300 . ?
C28 C27 1.43(3) . ?
C4 H4 0.9300 . ?
C46 O3 1.42(4) . ?
C46 C45 1.36(4) . ?
C46 C47 1.35(5) . ?
C27 H27 0.9300 . ?
C27 C26 1.43(5) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
O3 C49 1.40(5) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C26 C25 1.37(3) . ?
C26 O2 1.34(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 C10 1.52(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C14 1.54(4) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 C12 1.49(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C25 H25 0.9300 . ?
C45 H45 0.9300 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
O2 C29 1.44(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C47 H47 0.9300 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?

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
C21 Au2 P2 174.1(6) . . ?
C41 Au3 P3 173.5(11) . . ?
C61 Au4 P4 172.2(8) . . ?
C1 Au1 P1 176.3(7) . . ?
C52 P3 Au3 107.2(12) . . ?
C54 P3 Au3 119.2(7) . . ?
C54 P3 C52 107.7(13) . . ?
C54 P3 C50 103.6(15) . . ?
C50 P3 Au3 111.7(9) . . ?
C50 P3 C52 106.8(11) . . ?
C74 P4 Au4 108.8(11) . . ?
C74 P4 C72 106.1(11) . . ?
C70 P4 Au4 112.2(7) . . ?
C70 P4 C74 107.1(10) . . ?
C70 P4 C72 103.3(15) . . ?
C72 P4 Au4 118.6(7) . . ?
C14 P1 Au1 117.0(9) . . ?
C14 P1 C10 102.8(9) . . ?
C10 P1 Au1 110.2(10) . . ?
C12 P1 Au1 112.2(7) . . ?
C12 P1 C14 107.3(14) . . ?
C12 P1 C10 106.5(12) . . ?
C30 P2 Au2 110.8(10) . . ?
C34 P2 Au2 112.0(8) . . ?
C34 P2 C30 103.6(11) . . ?
C34 P2 C32 108.2(16) . . ?
C32 P2 Au2 116.7(9) . . ?
C32 P2 C30 104.4(10) . . ?
C22 C21 Au2 175(2) . . ?
C1 C2 C3 178(3) . . ?
C2 C1 Au1 174(2) . . ?
C61 C62 C63 170(3) . . ?
C62 C61 Au4 172(2) . . ?
C8 C3 C2 120(2) . . ?
C8 C3 C4 119(3) . . ?
C4 C3 C2 121(3) . . ?
C42 C41 Au3 176(3) . . ?
P4 C74 H74A 109.1 . . ?
P4 C74 H74B 109.1 . . ?
H74A C74 H74B 107.8 . . ?
C75 C74 P4 112.6(15) . . ?
C75 C74 H74A 109.1 . . ?
C75 C74 H74B 109.1 . . ?
P2 C30 H30A 109.2 . . ?
P2 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C31 C30 P2 112.2(13) . . ?
C31 C30 H30A 109.2 . . ?
C31 C30 H30B 109.2 . . ?
P2 C34 H34A 108.9 . . ?
P2 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
C35 C34 P2 113.5(16) . . ?
C35 C34 H34A 108.9 . . ?
C35 C34 H34B 108.9 . . ?
P4 C70 H70A 109.7 . . ?
P4 C70 H70B 109.7 . . ?
H70A C70 H70B 108.2 . . ?
C71 C70 P4 110(2) . . ?
C71 C70 H70A 109.7 . . ?
C71 C70 H70B 109.7 . . ?
P2 C32 H32A 108.5 . . ?
P2 C32 H32B 108.5 . . ?
H32A C32 H32B 107.5 . . ?
C33 C32 P2 115.1(17) . . ?
C33 C32 H32A 108.5 . . ?
C33 C32 H32B 108.5 . . ?
P3 C52 H52A 106.4 . . ?
P3 C52 H52B 106.4 . . ?
H52A C52 H52B 106.5 . . ?
C53 C52 P3 123.8(19) . . ?
C53 C52 H52A 106.4 . . ?
C53 C52 H52B 106.4 . . ?
P3 C54 H54A 108.8 . . ?
P3 C54 H54B 108.8 . . ?
H54A C54 H54B 107.7 . . ?
C55 C54 P3 114(2) . . ?
C55 C54 H54A 108.8 . . ?
C55 C54 H54B 108.8 . . ?
P3 C50 H50A 109.5 . . ?
P3 C50 H50B 109.5 . . ?
H50A C50 H50B 108.1 . . ?
C51 C50 P3 111(2) . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
P4 C72 H72A 108.5 . . ?
P4 C72 H72B 108.5 . . ?
H72A C72 H72B 107.5 . . ?
C73 C72 P4 115.0(19) . . ?
C73 C72 H72A 108.5 . . ?
C73 C72 H72B 108.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C9 O1 C6 118(2) . . ?
C69 O4 C66 118(3) . . ?
C7 C6 O1 112(3) . . ?
C5 C6 O1 125(2) . . ?
C5 C6 C7 122(3) . . ?
O4 C66 C65 118(3) . . ?
O4 C66 C67 125(4) . . ?
C65 C66 C67 117(3) . . ?
C22 C23 C24 122(2) . . ?
C22 C23 C28 121(3) . . ?
C28 C23 C24 117(3) . . ?
C21 C22 C23 177(4) . . ?
C44 C43 C42 125(2) . . ?
C44 C43 C48 118(3) . . ?
C48 C43 C42 117(3) . . ?
C6 C7 H7 122.1 . . ?
C6 C7 C8 116(3) . . ?
C8 C7 H7 122.1 . . ?
C62 C63 C68 118(2) . . ?
C64 C63 C62 125(4) . . ?
C64 C63 C68 117(3) . . ?
C6 C5 H5 119.8 . . ?
C6 C5 C4 120(2) . . ?
C4 C5 H5 119.8 . . ?
C43 C44 H44 118.8 . . ?
C43 C44 C45 122(3) . . ?
C45 C44 H44 118.8 . . ?
C23 C24 H24 120.7 . . ?
C25 C24 C23 119(2) . . ?
C25 C24 H24 120.7 . . ?
C3 C8 C7 122(2) . . ?
C3 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C66 C65 H65 118.0 . . ?
C66 C65 C64 124(3) . . ?
C64 C65 H65 118.0 . . ?
C63 C64 C65 120(3) . . ?
C63 C64 H64 119.8 . . ?
C65 C64 H64 119.8 . . ?
C41 C42 C43 179(4) . . ?
C43 C48 H48 119.7 . . ?
C47 C48 C43 121(3) . . ?
C47 C48 H48 119.7 . . ?
C66 C67 H67 120.4 . . ?
C66 C67 C68 119(3) . . ?
C68 C67 H67 120.4 . . ?
C63 C68 H68 118.9 . . ?
C67 C68 C63 122(2) . . ?
C67 C68 H68 118.9 . . ?
C23 C28 H28 119.0 . . ?
C23 C28 C27 122(3) . . ?
C27 C28 H28 119.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120(3) . . ?
C5 C4 H4 120.0 . . ?
C45 C46 O3 124(4) . . ?
C47 C46 O3 113(3) . . ?
C47 C46 C45 123(3) . . ?
C28 C27 H27 121.2 . . ?
C26 C27 C28 118(2) . . ?
C26 C27 H27 121.2 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C49 O3 C46 118(3) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C25 C26 C27 118(3) . . ?
O2 C26 C27 124(2) . . ?
O2 C26 C25 118(3) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
P1 C14 H14A 108.9 . . ?
P1 C14 H14B 108.9 . . ?
C15 C14 P1 113.2(18) . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
H14A C14 H14B 107.8 . . ?
P1 C10 H10A 108.8 . . ?
P1 C10 H10B 108.8 . . ?
C11 C10 P1 113.8(13) . . ?
C11 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
P1 C12 H12A 108.8 . . ?
P1 C12 H12B 108.8 . . ?
C13 C12 P1 114(2) . . ?
C13 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C24 C25 C26 127(3) . . ?
C24 C25 H25 116.7 . . ?
C26 C25 H25 116.7 . . ?
C44 C45 H45 121.6 . . ?
C46 C45 C44 117(4) . . ?
C46 C45 H45 121.6 . . ?
O4 C69 H69A 109.5 . . ?
O4 C69 H69B 109.5 . . ?
O4 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C26 O2 C29 118(2) . . ?
O2 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
O2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O3 C49 H49A 109.5 . . ?
O3 C49 H49B 109.5 . . ?
O3 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C48 C47 H47 120.3 . . ?
C46 C47 C48 119(3) . . ?
C46 C47 H47 120.3 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au2 P2 C30 C31 44(2) . . . . ?
Au2 P2 C34 C35 61.4(18) . . . . ?
Au2 P2 C32 C33 -173(2) . . . . ?
Au3 P3 C52 C53 139(3) . . . . ?
Au3 P3 C54 C55 170.6(15) . . . . ?
Au3 P3 C50 C51 -36(2) . . . . ?
Au4 P4 C74 C75 -67(2) . . . . ?
Au4 P4 C70 C71 -49.0(17) . . . . ?
Au4 P4 C72 C73 168.6(19) . . . . ?
Au1 P1 C14 C15 -168.3(16) . . . . ?
Au1 P1 C10 C11 38(3) . . . . ?
Au1 P1 C12 C13 -52.2(16) . . . . ?
C2 C3 C8 C7 -179(2) . . . . ?
C2 C3 C4 C5 -179(2) . . . . ?
C62 C63 C64 C65 180(2) . . . . ?
C62 C63 C68 C67 179.6(18) . . . . ?
C61 C62 C63 C64 27(13) . . . . ?
C61 C62 C63 C68 -159(11) . . . . ?
C74 P4 C70 C71 70.3(17) . . . . ?
C74 P4 C72 C73 46(2) . . . . ?
C30 P2 C34 C35 -179.1(15) . . . . ?
C30 P2 C32 C33 65(3) . . . . ?
C34 P2 C30 C31 -76(2) . . . . ?
C34 P2 C32 C33 -45(3) . . . . ?
C70 P4 C74 C75 172(2) . . . . ?
C70 P4 C72 C73 -67(2) . . . . ?
C32 P2 C30 C31 171(2) . . . . ?
C32 P2 C34 C35 -68.7(18) . . . . ?
C52 P3 C54 C55 48(2) . . . . ?
C52 P3 C50 C51 81(2) . . . . ?
C54 P3 C52 C53 -92(3) . . . . ?
C54 P3 C50 C51 -165.1(18) . . . . ?
C50 P3 C52 C53 19(4) . . . . ?
C50 P3 C54 C55 -65(2) . . . . ?
C72 P4 C74 C75 62(2) . . . . ?
C72 P4 C70 C71 -178.0(15) . . . . ?
O1 C6 C7 C8 -180(2) . . . . ?
O1 C6 C5 C4 -177(3) . . . . ?
O4 C66 C65 C64 179.6(17) . . . . ?
O4 C66 C67 C68 -179(2) . . . . ?
C6 C7 C8 C3 -7(4) . . . . ?
C6 C5 C4 C3 3(4) . . . . ?
C66 C65 C64 C63 -5(3) . . . . ?
C66 C67 C68 C63 5(3) . . . . ?
C23 C24 C25 C26 3(5) . . . . ?
C23 C28 C27 C26 -2(4) . . . . ?
C22 C23 C24 C25 177(2) . . . . ?
C22 C23 C28 C27 -177(2) . . . . ?
C43 C44 C45 C46 0(3) . . . . ?
C43 C48 C47 C46 -3(3) . . . . ?
C7 C6 C5 C4 -7(5) . . . . ?
C5 C6 C7 C8 9(5) . . . . ?
C44 C43 C48 C47 4(3) . . . . ?
C24 C23 C28 C27 0(4) . . . . ?
C8 C3 C4 C5 -1(4) . . . . ?
C65 C66 C67 C68 -3(3) . . . . ?
C64 C63 C68 C67 -6(3) . . . . ?
C42 C43 C44 C45 -178.5(18) . . . . ?
C42 C43 C48 C47 180.0(19) . . . . ?
C48 C43 C44 C45 -2(4) . . . . ?
C67 C66 C65 C64 3(3) . . . . ?
C68 C63 C64 C65 6(3) . . . . ?
C28 C23 C24 C25 0(4) . . . . ?
C28 C27 C26 C25 4(4) . . . . ?
C28 C27 C26 O2 177(2) . . . . ?
C4 C3 C8 C7 3(5) . . . . ?
C27 C26 C25 C24 -4(5) . . . . ?
C27 C26 O2 C29 16(4) . . . . ?
O3 C46 C45 C44 -179(2) . . . . ?
O3 C46 C47 C48 179.9(19) . . . . ?
C9 O1 C6 C7 -159(3) . . . . ?
C9 O1 C6 C5 11(5) . . . . ?
C14 P1 C10 C11 163(2) . . . . ?
C14 P1 C12 C13 177.9(14) . . . . ?
C10 P1 C14 C15 71(2) . . . . ?
C10 P1 C12 C13 68.4(17) . . . . ?
C12 P1 C14 C15 -41(2) . . . . ?
C12 P1 C10 C11 -84(3) . . . . ?
C25 C26 O2 C29 -171(3) . . . . ?
C45 C46 O3 C49 -13(4) . . . . ?
C45 C46 C47 C48 0(4) . . . . ?
C69 O4 C66 C65 172(3) . . . . ?
C69 O4 C66 C67 -12(4) . . . . ?
O2 C26 C25 C24 -178(3) . . . . ?
C47 C46 O3 C49 168(3) . . . . ?
C47 C46 C45 C44 1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.599
_oxdiff_exptl_absorpt_empirical_full_min 0.802
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.94(3)
2 0.06(3)

# start Validation Reply Form
_vrf_PLAT029_appr5_2p13GPa       
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.651 Why?  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 51 deg.
;
_vrf_PLAT090_appr5_2p13GPa       
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       5.48 Note  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 51 deg.
;
_vrf_PLAT342_appr5_2p13GPa       
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.04295 Ang.  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 51 deg.
;
_vrf_PLAT910_appr5_2p13GPa       
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 51 deg.
;
_vrf_PLAT911_appr5_2p13GPa       
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600       1742 Report
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 51 deg.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-pentane/dichloromethane'
####################################################################### 
# 
# 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_appr5_0p64GPa
_database_code_depnum_ccdc_archive 'CCDC 2370877'
loop_
_audit_author_name
_audit_author_address
'Roza Jastrzebska'
;University of Warsaw
Poland
;
_audit_update_record             
;
2024-07-24 deposited with the CCDC.	2025-01-09 downloaded from the CCDC.
;
_audit_creation_date             2024-05-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H22 Au O P'
_chemical_formula_sum            'C15 H22 Au O P'
_chemical_formula_weight         446.26
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C15 H24 O P Au'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0013 0.0009 '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 -0.6570 6.0260 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0058 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0671 0.0586 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P b 21 a'
_space_group_name_Hall           'P -2a -2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'x+1/2, y, -z'
'-x+1/2, y+1/2, z'

_cell_length_a                   17.6564(8)
_cell_length_b                   9.9742(4)
_cell_length_c                   17.1118(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3013.5(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8625
_cell_measurement_temperature    294.3(6)
_cell_measurement_theta_max      24.0430
_cell_measurement_theta_min      2.0650
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.328
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.36a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1712
_exptl_crystal_preparation       
'Mounted in a Diamond-Anvil Cell using silicone oil as pressure medium.,Luminescent'
_exptl_crystal_pressure_history  
'Pressurized to 0.64 GPa and left to stabilize over ? hours.'
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
High-pressure measurement at 0.64(5) GPa in a Merill-Basset Diamond Anvil Cell
with effective opening angle of 51 deg. and silicone oil used as a pressure medium.
Pressure determined by monitoring the shift of the ruby R1-fluorescence line.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0906
_diffrn_reflns_av_unetI/netI     0.1018
_diffrn_reflns_Laue_measured_fraction_full 0.928
_diffrn_reflns_Laue_measured_fraction_max 0.822
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45778
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.803
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         25.723
_diffrn_reflns_theta_min         1.820
_diffrn_ambient_environment      'Diamond Anvil Cell filled with silicone oil'
_diffrn_ambient_pressure         640000
_diffrn_ambient_temperature      294.3(6)
_diffrn_crystal_treatment        
'pressurized rapidly in silicone oil as a hydrostatic medium'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0128
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.822
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     10.00  35.00   1.00   60.00    --   22.04  53.00 -17.00   25
  2  ω    -20.00  51.00   1.00   90.00    --   22.04 -53.00  17.00   71
  3  ω    -27.00  51.00   1.00   90.00    --   22.04 -39.00-167.00   78
  4  ω    -50.00  45.00   1.00   90.00    --   22.04  26.00  -8.00   95
  5  ω    -13.00  17.00   1.00   90.00    --   22.04  97.00 143.00   30
  6  ω    -20.00   7.00   1.00   90.00    --   22.04 114.00 -45.00   27
  7  ω    -32.00  -6.00   1.00   90.00    --   22.04  39.00 167.00   26
  8  ω    -67.00 -13.00   1.00   90.00    --  -22.19 135.00 123.00   54
  9  ω    -23.00  28.00   1.00   90.00    --  -22.19  39.00 -12.00   51
 10  ω    -85.00   1.00   1.00   90.00    --  -22.19 114.00 -45.00   86
 11  ω    -45.00  48.00   1.00   90.00    --  -22.19 -26.00   8.00   93
 12  ω    -34.00  29.00   1.00   90.00    --  -22.19  53.00 162.00   63
 13  ω    -17.00  21.00   1.00   90.00    --  -22.19 -97.00-143.00   38
 14  ω    -16.00  21.00   1.00   90.00    --  -22.19 -97.00  35.00   37
 15  ω    -50.00  43.00   1.00   30.00    --   22.04  26.00  -8.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 
'Diamond Anvil Cell, effective opening angle 51 deg.'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0237858666
_diffrn_orient_matrix_UB_12      -0.0363325612
_diffrn_orient_matrix_UB_13      0.0042849702
_diffrn_orient_matrix_UB_21      -0.0089383668
_diffrn_orient_matrix_UB_22      0.0275901135
_diffrn_orient_matrix_UB_23      0.0269179754
_diffrn_orient_matrix_UB_31      -0.0189454919
_diffrn_orient_matrix_UB_32      0.0325925799
_diffrn_orient_matrix_UB_33      -0.0180455893
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.56087
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Ag) X-ray Source'
_reflns_Friedel_coverage         0.860
_reflns_Friedel_fraction_full    0.952
_reflns_Friedel_fraction_max     0.781
_reflns_number_gt                4854
_reflns_number_total             9388
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.36a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.42.36a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.36a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.881
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.158
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.07(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         9388
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1365
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      0.977
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0134P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0505
_refine_ls_wR_factor_ref         0.0640
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.93(3)
 0.07(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C30(H30A,H30B), C32(H32A,H32B), C12(H12A,H12B), C14(H14A,
 H14B), C34(H34A,H34B)
3.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C24(H24), C28(H28), C25(H25), C7(H7), C8(H8), C4(H4), C5(H5)
3.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C31(H31A,H31B,H31C), C9(H9A,H9B,H9C), C35(H35A,H35B,
 H35C), C33(H33A,H33B,H33C), C15(H15A,H15B,H15C), C13(H13A,H13B,H13C), C29(H29A,
 H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au2 Au 0.63245(2) -0.00247(3) 0.42283(4) 0.03841(16) Uani 1 1 d . . . . .
Au1 Au 0.37565(3) 0.70077(4) 0.07595(3) 0.03832(16) Uani 1 1 d . . . . .
P1 P 0.3766(2) 0.8929(8) 0.0045(2) 0.0327(15) Uani 1 1 d . . . . .
P2 P 0.62704(19) -0.1913(8) 0.4980(2) 0.0321(15) Uani 1 1 d . . . . .
C23 C 0.6356(7) 0.410(2) 0.3052(9) 0.034(4) Uani 1 1 d . . . . .
C21 C 0.6338(7) 0.1735(18) 0.3674(9) 0.039(5) Uani 1 1 d . . . . .
C26 C 0.6387(9) 0.6677(18) 0.2344(8) 0.038(4) Uani 1 1 d . . . . .
C22 C 0.6340(7) 0.284(2) 0.3398(9) 0.034(4) Uani 1 1 d . . . . .
O2 O 0.6426(6) 0.7902(14) 0.1999(7) 0.060(3) Uani 1 1 d . . . . .
C1 C 0.3765(8) 0.528(3) 0.1317(10) 0.055(6) Uani 1 1 d . . . . .
C2 C 0.3777(8) 0.414(3) 0.1583(9) 0.046(5) Uani 1 1 d . . . . .
C27 C 0.5695(8) 0.6161(14) 0.2631(6) 0.037(3) Uani 1 1 d . . . . .
H27 H 0.524881 0.665114 0.259002 0.045 Uiso 1 1 calc R U . . .
C24 C 0.7026(7) 0.4707(13) 0.2771(6) 0.041(3) Uani 1 1 d . . . . .
H24 H 0.747874 0.423695 0.281590 0.049 Uiso 1 1 calc R U . . .
C28 C 0.5702(6) 0.4871(16) 0.2984(6) 0.036(3) Uani 1 1 d . . . . .
H28 H 0.525058 0.452482 0.317714 0.043 Uiso 1 1 calc R U . . .
C25 C 0.7039(8) 0.5951(12) 0.2435(6) 0.039(4) Uani 1 1 d . . . . .
H25 H 0.749696 0.630895 0.226660 0.047 Uiso 1 1 calc R U . . .
C7 C 0.4488(8) 0.1161(16) 0.2670(7) 0.043(4) Uani 1 1 d . . . . .
H7 H 0.491581 0.092298 0.295561 0.052 Uiso 1 1 calc R U . . .
C8 C 0.4447(7) 0.2363(16) 0.2322(6) 0.046(4) Uani 1 1 d . . . . .
H8 H 0.485938 0.294073 0.235247 0.055 Uiso 1 1 calc R U . . .
C3 C 0.3803(8) 0.277(2) 0.1917(8) 0.034(4) Uani 1 1 d . . . . .
C10 C 0.4049(7) 0.8620(11) -0.0968(5) 0.038(3) Uani 1 1 d . . . . .
H10A H 0.383850 0.931720 -0.129858 0.045 Uiso 1 1 calc R U . . .
H10B H 0.459630 0.866932 -0.100623 0.045 Uiso 1 1 calc R U . . .
C11 C 0.3782(7) 0.7242(15) -0.1270(7) 0.046(4) Uani 1 1 d . . . . .
H11A H 0.393708 0.713192 -0.180391 0.069 Uiso 1 1 calc R U . . .
H11B H 0.324015 0.718944 -0.123728 0.069 Uiso 1 1 calc R U . . .
H11C H 0.400315 0.654591 -0.095657 0.069 Uiso 1 1 calc R U . . .
C31 C 0.6606(8) -0.0360(15) 0.6279(7) 0.055(4) Uani 1 1 d . . . . .
H31A H 0.672382 0.035075 0.592040 0.082 Uiso 1 1 calc R U . . .
H31B H 0.691097 -0.026901 0.673986 0.082 Uiso 1 1 calc R U . . .
H31C H 0.607995 -0.031372 0.641833 0.082 Uiso 1 1 calc R U . . .
C30 C 0.6765(7) -0.1676(12) 0.5901(5) 0.044(3) Uani 1 1 d . . . . .
H30A H 0.662094 -0.238841 0.625763 0.053 Uiso 1 1 calc R U . . .
H30B H 0.730605 -0.175074 0.581008 0.053 Uiso 1 1 calc R U . . .
O1 O 0.3999(7) -0.0968(15) 0.2969(6) 0.070(4) Uani 1 1 d . . . . .
C4 C 0.3196(6) 0.1874(14) 0.1854(6) 0.038(3) Uani 1 1 d . . . . .
H4 H 0.276033 0.211994 0.158340 0.045 Uiso 1 1 calc R U . . .
C32 C 0.6670(7) -0.3398(11) 0.4561(6) 0.042(3) Uani 1 1 d . . . . .
H32A H 0.643605 -0.354086 0.405447 0.051 Uiso 1 1 calc R U . . .
H32B H 0.720495 -0.323920 0.447117 0.051 Uiso 1 1 calc R U . . .
C12 C 0.2843(6) 0.9768(15) -0.0017(6) 0.046(4) Uani 1 1 d . . . . .
H12A H 0.269992 1.006601 0.050147 0.055 Uiso 1 1 calc R U . . .
H12B H 0.289639 1.055834 -0.034277 0.055 Uiso 1 1 calc R U . . .
C14 C 0.4426(6) 1.0236(12) 0.0356(6) 0.040(3) Uani 1 1 d . . . . .
H14A H 0.433587 1.042206 0.090492 0.048 Uiso 1 1 calc R U . . .
H14B H 0.493683 0.988855 0.031015 0.048 Uiso 1 1 calc R U . . .
C9 C 0.3487(9) -0.2004(16) 0.2833(7) 0.067(4) Uani 1 1 d . . . . .
H9A H 0.350982 -0.226292 0.229315 0.101 Uiso 1 1 calc R U . . .
H9B H 0.298401 -0.170451 0.295573 0.101 Uiso 1 1 calc R U . . .
H9C H 0.361371 -0.275794 0.315602 0.101 Uiso 1 1 calc R U . . .
C35 C 0.4799(7) -0.2566(13) 0.4538(6) 0.056(4) Uani 1 1 d . . . . .
H35A H 0.480260 -0.179206 0.420429 0.083 Uiso 1 1 calc R U . . .
H35B H 0.429184 -0.273369 0.471449 0.083 Uiso 1 1 calc R U . . .
H35C H 0.498013 -0.332990 0.425173 0.083 Uiso 1 1 calc R U . . .
C34 C 0.5308(7) -0.2319(13) 0.5236(7) 0.050(4) Uani 1 1 d . . . . .
H34A H 0.530948 -0.311371 0.556213 0.060 Uiso 1 1 calc R U . . .
H34B H 0.509906 -0.158876 0.554179 0.060 Uiso 1 1 calc R U . . .
C6 C 0.3885(9) 0.0276(19) 0.2599(8) 0.039(4) Uani 1 1 d . . . . .
C5 C 0.3248(8) 0.0620(14) 0.2196(7) 0.046(4) Uani 1 1 d . . . . .
H5 H 0.284931 0.001524 0.215125 0.055 Uiso 1 1 calc R U . . .
C33 C 0.6591(8) -0.4680(15) 0.5031(6) 0.066(5) Uani 1 1 d . . . . .
H33A H 0.686084 -0.539014 0.477529 0.099 Uiso 1 1 calc R U . . .
H33B H 0.606493 -0.491485 0.507216 0.099 Uiso 1 1 calc R U . . .
H33C H 0.679624 -0.454526 0.554492 0.099 Uiso 1 1 calc R U . . .
C15 C 0.4383(8) 1.1533(14) -0.0085(7) 0.055(4) Uani 1 1 d . . . . .
H15A H 0.454181 1.139033 -0.061504 0.083 Uiso 1 1 calc R U . . .
H15B H 0.470835 1.218161 0.015765 0.083 Uiso 1 1 calc R U . . .
H15C H 0.387080 1.185657 -0.008017 0.083 Uiso 1 1 calc R U . . .
C13 C 0.2218(7) 0.8927(13) -0.0339(6) 0.058(4) Uani 1 1 d . . . . .
H13A H 0.233377 0.868179 -0.086816 0.087 Uiso 1 1 calc R U . . .
H13B H 0.175314 0.942578 -0.032751 0.087 Uiso 1 1 calc R U . . .
H13C H 0.216441 0.813101 -0.002810 0.087 Uiso 1 1 calc R U . . .
C29 C 0.5799(9) 0.8763(17) 0.2011(8) 0.082(6) Uani 1 1 d . . . . .
H29A H 0.538883 0.836223 0.172528 0.122 Uiso 1 1 calc R U . . .
H29B H 0.593227 0.960235 0.177392 0.122 Uiso 1 1 calc R U . . .
H29C H 0.564464 0.891267 0.254179 0.122 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
Au2 P2 2.283(7) . ?
Au2 C21 1.995(18) . ?
Au1 P1 2.273(7) . ?
Au1 C1 1.97(2) . ?
P1 C10 1.830(10) . ?
P1 C12 1.835(13) . ?
P1 C14 1.828(13) . ?
P2 C30 1.818(10) . ?
P2 C32 1.791(12) . ?
P2 C34 1.800(12) . ?
C23 C22 1.40(3) . ?
C23 C24 1.411(18) . ?
C23 C28 1.389(18) . ?
C21 C22 1.20(2) . ?
C26 O2 1.36(2) . ?
C26 C27 1.414(19) . ?
C26 C25 1.368(19) . ?
O2 C29 1.402(18) . ?
C1 C2 1.22(3) . ?
C2 C3 1.48(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.422(19) . ?
C24 H24 0.9300 . ?
C24 C25 1.368(16) . ?
C28 H28 0.9300 . ?
C25 H25 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.340(19) . ?
C7 C6 1.39(2) . ?
C8 H8 0.9300 . ?
C8 C3 1.392(17) . ?
C3 C4 1.40(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.542(17) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C30 1.490(17) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
O1 C9 1.393(18) . ?
O1 C6 1.41(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(17) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.517(16) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.491(15) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.500(16) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 C34 1.516(12) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C6 C5 1.364(19) . ?
C5 H5 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

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
C21 Au2 P2 173.8(4) . . ?
C1 Au1 P1 176.3(6) . . ?
C10 P1 Au1 111.7(5) . . ?
C10 P1 C12 105.3(5) . . ?
C12 P1 Au1 114.2(5) . . ?
C14 P1 Au1 116.7(4) . . ?
C14 P1 C10 102.8(6) . . ?
C14 P1 C12 104.9(7) . . ?
C30 P2 Au2 111.2(5) . . ?
C32 P2 Au2 116.1(4) . . ?
C32 P2 C30 105.4(6) . . ?
C32 P2 C34 106.4(7) . . ?
C34 P2 Au2 111.2(5) . . ?
C34 P2 C30 105.8(5) . . ?
C22 C23 C24 123.2(13) . . ?
C28 C23 C22 121.1(13) . . ?
C28 C23 C24 115.7(17) . . ?
C22 C21 Au2 174.9(15) . . ?
O2 C26 C27 121.4(14) . . ?
O2 C26 C25 118.9(14) . . ?
C25 C26 C27 119.7(15) . . ?
C21 C22 C23 177.9(18) . . ?
C26 O2 C29 120.3(13) . . ?
C2 C1 Au1 172.9(18) . . ?
C1 C2 C3 178.8(19) . . ?
C26 C27 H27 121.0 . . ?
C26 C27 C28 118.0(12) . . ?
C28 C27 H27 121.0 . . ?
C23 C24 H24 118.5 . . ?
C25 C24 C23 122.9(13) . . ?
C25 C24 H24 118.5 . . ?
C23 C28 C27 122.8(12) . . ?
C23 C28 H28 118.6 . . ?
C27 C28 H28 118.6 . . ?
C26 C25 C24 120.9(13) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C8 C7 H7 120.4 . . ?
C8 C7 C6 119.2(12) . . ?
C6 C7 H7 120.4 . . ?
C7 C8 H8 119.1 . . ?
C7 C8 C3 121.8(14) . . ?
C3 C8 H8 119.1 . . ?
C8 C3 C2 119.1(15) . . ?
C8 C3 C4 118.6(15) . . ?
C4 C3 C2 122.3(12) . . ?
P1 C10 H10A 109.1 . . ?
P1 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 P1 112.6(8) . . ?
C11 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
P2 C30 H30A 108.9 . . ?
P2 C30 H30B 108.9 . . ?
C31 C30 P2 113.5(8) . . ?
C31 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C9 O1 C6 119.0(13) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.5(11) . . ?
C5 C4 H4 120.2 . . ?
P2 C32 H32A 108.1 . . ?
P2 C32 H32B 108.1 . . ?
H32A C32 H32B 107.3 . . ?
C33 C32 P2 116.6(8) . . ?
C33 C32 H32A 108.1 . . ?
C33 C32 H32B 108.1 . . ?
P1 C12 H12A 108.5 . . ?
P1 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C13 C12 P1 115.0(11) . . ?
C13 C12 H12A 108.5 . . ?
C13 C12 H12B 108.5 . . ?
P1 C14 H14A 108.3 . . ?
P1 C14 H14B 108.3 . . ?
H14A C14 H14B 107.4 . . ?
C15 C14 P1 115.9(8) . . ?
C15 C14 H14A 108.3 . . ?
C15 C14 H14B 108.3 . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
P2 C34 H34A 108.8 . . ?
P2 C34 H34B 108.8 . . ?
C35 C34 P2 113.9(8) . . ?
C35 C34 H34A 108.8 . . ?
C35 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C7 C6 O1 114.3(13) . . ?
C5 C6 C7 121.1(16) . . ?
C5 C6 O1 124.6(15) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.8(13) . . ?
C6 C5 H5 120.1 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O2 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
O2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au2 P2 C30 C31 43.6(10) . . . . ?
Au2 P2 C32 C33 -176.0(8) . . . . ?
Au2 P2 C34 C35 59.6(10) . . . . ?
Au1 P1 C10 C11 33.5(10) . . . . ?
Au1 P1 C12 C13 -56.7(9) . . . . ?
Au1 P1 C14 C15 -175.6(7) . . . . ?
C23 C24 C25 C26 -1.0(19) . . . . ?
C26 C27 C28 C23 -0.4(19) . . . . ?
C22 C23 C24 C25 -179.7(14) . . . . ?
C22 C23 C28 C27 -179.6(14) . . . . ?
O2 C26 C27 C28 179.9(12) . . . . ?
O2 C26 C25 C24 -179.2(11) . . . . ?
C2 C3 C4 C5 -178.3(13) . . . . ?
C27 C26 O2 C29 9(2) . . . . ?
C27 C26 C25 C24 3(2) . . . . ?
C24 C23 C28 C27 2(2) . . . . ?
C28 C23 C24 C25 -1(2) . . . . ?
C25 C26 O2 C29 -169.5(15) . . . . ?
C25 C26 C27 C28 -2(2) . . . . ?
C7 C8 C3 C2 176.6(14) . . . . ?
C7 C8 C3 C4 -2(2) . . . . ?
C7 C6 C5 C4 0(2) . . . . ?
C8 C7 C6 O1 178.4(12) . . . . ?
C8 C7 C6 C5 -1(2) . . . . ?
C8 C3 C4 C5 0.4(19) . . . . ?
C3 C4 C5 C6 0.8(18) . . . . ?
C10 P1 C12 C13 66.2(11) . . . . ?
C10 P1 C14 C15 61.8(10) . . . . ?
C30 P2 C32 C33 60.4(11) . . . . ?
C30 P2 C34 C35 -179.6(9) . . . . ?
O1 C6 C5 C4 180.0(12) . . . . ?
C32 P2 C30 C31 170.2(10) . . . . ?
C32 P2 C34 C35 -67.8(10) . . . . ?
C12 P1 C10 C11 -90.9(10) . . . . ?
C12 P1 C14 C15 -48.2(10) . . . . ?
C14 P1 C10 C11 159.4(9) . . . . ?
C14 P1 C12 C13 174.3(9) . . . . ?
C9 O1 C6 C7 -170.0(14) . . . . ?
C9 O1 C6 C5 10(2) . . . . ?
C34 P2 C30 C31 -77.3(11) . . . . ?
C34 P2 C32 C33 -51.7(11) . . . . ?
C6 C7 C8 C3 3(2) . . . . ?

_olex2_date_sample_data_collection 2022-08-06
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.653
_oxdiff_exptl_absorpt_empirical_full_min 0.662
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.93(3)
2 0.07(3)

# start Validation Reply Form
_vrf_PLAT029_appr5_0p64GPa       
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.928 Why?  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 51 deg.
;
_vrf_PLAT342_appr5_0p64GPa       
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02132 Ang.  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 51 deg.
;
_vrf_PLAT973_appr5_0p64GPa       
;
PROBLEM: Check Calcd Positive Resid. Density on       Au2       1.51 eA-3  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 51 deg.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-pentane/dichloromethane'
####################################################################### 
# 
# 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_appr4_0p16GPa
_database_code_depnum_ccdc_archive 'CCDC 2370873'
loop_
_audit_author_name
_audit_author_address
'Roza Jastrzebska'
;University of Warsaw
Poland
;
_audit_update_record             
;
2024-07-24 deposited with the CCDC.	2025-01-09 downloaded from the CCDC.
;
_audit_creation_date             2023-05-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H22 Au O P'
_chemical_formula_sum            'C15 H22 Au O P'
_chemical_formula_weight         446.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C15 H22 O P Au'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0013 0.0009 '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'
O O 0.0058 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0671 0.0586 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -0.6570 6.0260 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-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                   16.527(3)
_cell_length_b                   11.2886(14)
_cell_length_c                   17.901(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3340(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1039
_cell_measurement_temperature    295.1(4)
_cell_measurement_theta_max      22.9480
_cell_measurement_theta_min      1.9440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.808
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1712
_exptl_crystal_preparation       
'Mounted in a Diamond-Anvil Cell using silicone oil as pressure medium.,Luminescent'
_exptl_crystal_pressure_history  
'Pressurized to 0.16 GPa and left to stabilize over ? hours.'
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
High-pressure measurement at 0.16(5) GPa in a Merill-Basset Diamond Anvil Cell
with effective opening angle of 38 deg. and silicone oil used as a pressure medium.
Pressure determined by monitoring the shift of the ruby R1-fluorescence line.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_av_unetI/netI     0.0811
_diffrn_reflns_Laue_measured_fraction_full 0.484
_diffrn_reflns_Laue_measured_fraction_max 0.468
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7576
_diffrn_reflns_point_group_measured_fraction_full 0.484
_diffrn_reflns_point_group_measured_fraction_max 0.468
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         20.518
_diffrn_reflns_theta_min         1.944
_diffrn_ambient_environment      'Diamond Anvil Cell filled with silicone oil'
_diffrn_ambient_pressure         160000
_diffrn_ambient_temperature      295.1(4)
_diffrn_crystal_treatment        
'pressurized rapidly in silicone oil as a hydrostatic medium'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0128
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.484
_diffrn_measured_fraction_theta_max 0.468
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  21.00   1.00   80.00    --   22.04  53.00 -17.00   25
  2  ω      1.00  26.00   1.00   80.00    --  -22.19 -39.00-167.00   25
  3  ω    -45.00   4.00   1.00   80.00    --  -22.19  67.00 -23.00   49
  4  ω    -34.00  12.00   1.00   80.00    --  -22.19  19.00-180.00   46
  5  ω     -1.00  43.00   1.00   80.00    --  -22.19 -26.00   8.00   44
  6  ω    -19.00  15.00   1.00   80.00    --  -22.19  26.00  -8.00   34
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 
'Diamond Anvil Cell, effective opening angle 38 deg.'
_diffrn_orient_matrix_axis[1]    matrixX
_diffrn_orient_matrix_axis[2]    matrixY
_diffrn_orient_matrix_axis[3]    matrixZ
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0040619000
_diffrn_orient_matrix_UB_12      0.0038847000
_diffrn_orient_matrix_UB_13      0.0308869000
_diffrn_orient_matrix_UB_21      -0.0267055000
_diffrn_orient_matrix_UB_22      0.0296468000
_diffrn_orient_matrix_UB_23      -0.0045164000
_diffrn_orient_matrix_UB_31      -0.0204574000
_diffrn_orient_matrix_UB_32      -0.0395192000
_diffrn_orient_matrix_UB_33      -0.0002217000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.56087
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Ag) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                531
_reflns_number_total             1596
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         1596
_refine_ls_number_restraints     252
_refine_ls_R_factor_all          0.1751
_refine_ls_R_factor_gt           0.0440
_refine_ls_restrained_S_all      0.892
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0277P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.1075
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C9A \\sim C9 \\sim O1A \\sim O1 \\sim C6A \\sim C6 \\sim C5A \\sim C5 \\sim C4A
\\sim C4 \\sim C3A \\sim C3 \\sim C8A \\sim C8 \\sim C7A \\sim C7: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
C11 \\sim C10 \\sim P1 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C15A:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
3. Others
 Sof(H14C)=Sof(H14D)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C9A)=
 Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(O1A)=Sof(C6A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=
 Sof(H8A)=Sof(C3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=1-FVAR(1)
 Sof(C6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=Sof(C3)=Sof(C4)=Sof(H4)=Sof(C5)=
 Sof(H5)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(O1)=Sof(H14A)=Sof(H14B)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C10(H10A,H10B), C14(H14A,H14B), C14(H14C,H14D)
4.b Me refined with riding coordinates:
 C11(H11A,H11B,H11C), C9A(H9AA,H9AB,H9AC)
4.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C4(H4), C5(H5), C7A(H7A), C8A(H8A), C4A(H4A), C5A(H5A)
4.d Fitted hexagon refined as free rotating group:
 C6(C7,C8,C3,C4,C5), C6A(C7A,C8A,C3A,C4A,C5A)
4.e Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C15A(H15D,H15E,H15F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.38803(4) 0.74867(6) 0.32627(7) 0.1092(8) Uani 1 1 d . . . . .
P1 P 0.4008(4) 0.9209(5) 0.2598(9) 0.149(7) Uani 1 1 d . U . . .
C6 C 0.383(3) 0.158(3) 0.497(4) 0.115(15) Uani 0.58(3) 1 d G U P A 1
C7 C 0.444(2) 0.236(3) 0.518(4) 0.110(15) Uani 0.58(3) 1 d G U P A 1
H7 H 0.484808 0.211676 0.550449 0.131 Uiso 0.58(3) 1 calc R U P A 1
C8 C 0.443(3) 0.352(3) 0.492(4) 0.105(15) Uani 0.58(3) 1 d G U P A 1
H8 H 0.483414 0.404696 0.505966 0.125 Uiso 0.58(3) 1 calc R U P A 1
C3 C 0.382(3) 0.389(4) 0.444(5) 0.094(15) Uani 0.58(3) 1 d G U P A 1
C4 C 0.321(3) 0.310(4) 0.423(4) 0.091(16) Uani 0.58(3) 1 d G U P A 1
H4 H 0.280504 0.334624 0.390460 0.109 Uiso 0.58(3) 1 calc R U P A 1
C5 C 0.322(3) 0.194(4) 0.449(4) 0.106(17) Uani 0.58(3) 1 d G U P A 1
H5 H 0.281896 0.141601 0.434942 0.127 Uiso 0.58(3) 1 calc R U P A 1
C9 C 0.345(3) -0.039(5) 0.508(5) 0.15(3) Uani 0.58(3) 1 d . U P A 1
H9A H 0.313026 -0.009369 0.466702 0.225 Uiso 0.58(3) 1 calc R U P A 1
H9B H 0.309523 -0.063516 0.547282 0.225 Uiso 0.58(3) 1 calc R U P A 1
H9C H 0.376544 -0.104979 0.491096 0.225 Uiso 0.58(3) 1 calc R U P A 1
C1 C 0.3802(10) 0.5997(15) 0.3791(19) 0.100(18) Uani 1 1 d . . . . .
C2 C 0.3760(10) 0.5018(18) 0.4110(18) 0.11(2) Uani 1 1 d . . . . .
O1 O 0.394(2) 0.048(3) 0.533(3) 0.141(16) Uani 0.58(3) 1 d . U P A 1
C13 C 0.3220(16) 1.1343(18) 0.228(3) 0.24(2) Uani 1 1 d . U . . .
H13A H 0.304364 1.130443 0.176978 0.363 Uiso 1 1 calc R U . . .
H13B H 0.377985 1.156524 0.229693 0.363 Uiso 1 1 calc R U . . .
H13C H 0.290269 1.192020 0.254388 0.363 Uiso 1 1 calc R U . . .
C12 C 0.3111(11) 1.0122(16) 0.265(2) 0.186(13) Uani 1 1 d . U . . .
H12A H 0.266707 0.971136 0.240783 0.224 Uiso 1 1 calc R U . . .
H12B H 0.296686 1.023418 0.317010 0.224 Uiso 1 1 calc R U . . .
C10 C 0.4285(19) 0.899(2) 0.165(3) 0.201(16) Uani 1 1 d . U . . .
H10A H 0.440832 0.975011 0.141788 0.241 Uiso 1 1 calc R U . . .
H10B H 0.476371 0.849831 0.161958 0.241 Uiso 1 1 calc R U . . .
C11 C 0.3565(19) 0.838(2) 0.122(3) 0.25(3) Uani 1 1 d . U . . .
H11A H 0.371176 0.826478 0.071060 0.377 Uiso 1 1 calc R U . . .
H11B H 0.344930 0.763276 0.145180 0.377 Uiso 1 1 calc R U . . .
H11C H 0.309496 0.888085 0.125070 0.377 Uiso 1 1 calc R U . . .
C14 C 0.4900(18) 1.009(2) 0.291(3) 0.190(15) Uani 1 1 d . U . . .
H14A H 0.494196 1.080150 0.261428 0.228 Uiso 0.58(3) 1 calc R U P A 1
H14B H 0.482520 1.032045 0.342974 0.228 Uiso 0.58(3) 1 calc R U P A 1
H14C H 0.538733 0.961557 0.285787 0.228 Uiso 0.42(3) 1 calc R U P A 2
H14D H 0.495565 1.078702 0.260275 0.228 Uiso 0.42(3) 1 calc R U P A 2
C15 C 0.568(2) 0.938(4) 0.284(5) 0.20(3) Uani 0.58(3) 1 d . U P A 1
H15A H 0.555270 0.856705 0.272572 0.303 Uiso 0.58(3) 1 calc R U P A 1
H15B H 0.597292 0.940901 0.330409 0.303 Uiso 0.58(3) 1 calc R U P A 1
H15C H 0.600662 0.970474 0.244899 0.303 Uiso 0.58(3) 1 calc R U P A 1
C15A C 0.480(5) 1.048(7) 0.378(8) 0.25(4) Uani 0.42(3) 1 d . U P A 2
H15D H 0.423363 1.046948 0.391094 0.370 Uiso 0.42(3) 1 calc R U P A 2
H15E H 0.500809 1.126476 0.384650 0.370 Uiso 0.42(3) 1 calc R U P A 2
H15F H 0.508717 0.993759 0.409376 0.370 Uiso 0.42(3) 1 calc R U P A 2
C9A C 0.293(4) -0.022(7) 0.537(7) 0.16(3) Uani 0.42(3) 1 d . U P A 2
H9AA H 0.293545 -0.091912 0.567656 0.243 Uiso 0.42(3) 1 calc R U P A 2
H9AB H 0.238819 0.006016 0.531562 0.243 Uiso 0.42(3) 1 calc R U P A 2
H9AC H 0.314531 -0.041856 0.488298 0.243 Uiso 0.42(3) 1 calc R U P A 2
O1A O 0.346(3) 0.074(4) 0.573(5) 0.127(17) Uani 0.42(3) 1 d . U P A 2
C6A C 0.354(3) 0.174(4) 0.541(5) 0.120(16) Uani 0.42(3) 1 d G U P A 2
C7A C 0.413(3) 0.257(5) 0.557(6) 0.110(16) Uani 0.42(3) 1 d G U P A 2
H7A H 0.448898 0.245011 0.596706 0.132 Uiso 0.42(3) 1 calc R U P A 2
C8A C 0.419(4) 0.360(5) 0.514(6) 0.101(16) Uani 0.42(3) 1 d G U P A 2
H8A H 0.458590 0.415912 0.525279 0.121 Uiso 0.42(3) 1 calc R U P A 2
C3A C 0.366(5) 0.378(6) 0.456(6) 0.094(16) Uani 0.42(3) 1 d G U P A 2
C4A C 0.307(5) 0.295(7) 0.439(6) 0.095(17) Uani 0.42(3) 1 d G U P A 2
H4A H 0.270984 0.307113 0.400052 0.114 Uiso 0.42(3) 1 calc R U P A 2
C5A C 0.301(4) 0.192(5) 0.482(6) 0.113(17) Uani 0.42(3) 1 d G U P A 2
H5A H 0.261291 0.136211 0.471478 0.135 Uiso 0.42(3) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.290(9) . ?
Au1 C1 1.93(3) . ?
P1 C12 1.807(17) . ?
P1 C10 1.78(6) . ?
P1 C14 1.86(3) . ?
C6 C7 1.3900 . ?
C6 C5 1.3900 . ?
C6 O1 1.40(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.3900 . ?
C8 H8 0.9300 . ?
C8 C3 1.3900 . ?
C3 C4 1.3900 . ?
C3 C2 1.41(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C5 H5 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 O1 1.35(6) . ?
C1 C2 1.25(3) . ?
C2 C3A 1.61(7) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 C12 1.54(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.57(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C14 H14D 0.9700 . ?
C14 C15 1.52(4) . ?
C14 C15A 1.62(14) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15A H15D 0.9600 . ?
C15A H15E 0.9600 . ?
C15A H15F 0.9600 . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C9A O1A 1.54(10) . ?
O1A C6A 1.27(6) . ?
C6A C7A 1.3900 . ?
C6A C5A 1.3900 . ?
C7A H7A 0.9300 . ?
C7A C8A 1.3900 . ?
C8A H8A 0.9300 . ?
C8A C3A 1.3900 . ?
C3A C4A 1.3900 . ?
C4A H4A 0.9300 . ?
C4A C5A 1.3900 . ?
C5A H5A 0.9300 . ?

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 P1 177.4(8) . . ?
C12 P1 Au1 112.5(9) . . ?
C12 P1 C14 109.3(14) . . ?
C10 P1 Au1 113.8(9) . . ?
C10 P1 C12 110(2) . . ?
C10 P1 C14 99.1(18) . . ?
C14 P1 Au1 111.5(14) . . ?
C7 C6 C5 120.0 . . ?
C7 C6 O1 110(3) . . ?
C5 C6 O1 130(3) . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.0 . . ?
C3 C8 C7 120.0 . . ?
C3 C8 H8 120.0 . . ?
C8 C3 C2 125(3) . . ?
C4 C3 C8 120.0 . . ?
C4 C3 C2 115(4) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
C2 C1 Au1 178(2) . . ?
C1 C2 C3 172(3) . . ?
C1 C2 C3A 176(4) . . ?
C9 O1 C6 114(5) . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
P1 C12 H12A 108.9 . . ?
P1 C12 H12B 108.9 . . ?
C13 C12 P1 113.2(16) . . ?
C13 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
H12A C12 H12B 107.8 . . ?
P1 C10 H10A 109.9 . . ?
P1 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
C11 C10 P1 109(3) . . ?
C11 C10 H10A 109.9 . . ?
C11 C10 H10B 109.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P1 C14 H14A 109.4 . . ?
P1 C14 H14B 109.4 . . ?
P1 C14 H14C 109.5 . . ?
P1 C14 H14D 109.5 . . ?
H14A C14 H14B 108.0 . . ?
H14C C14 H14D 108.1 . . ?
C15 C14 P1 111(3) . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C15A C14 P1 111(4) . . ?
C15A C14 H14C 109.5 . . ?
C15A C14 H14D 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C15A H15D 109.5 . . ?
C14 C15A H15E 109.5 . . ?
C14 C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
O1A C9A H9AA 109.5 . . ?
O1A C9A H9AB 109.5 . . ?
O1A C9A H9AC 109.5 . . ?
C6A O1A C9A 120(6) . . ?
O1A C6A C7A 126(5) . . ?
O1A C6A C5A 114(5) . . ?
C7A C6A C5A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C6A C7A C8A 120.0 . . ?
C8A C7A H7A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
C3A C8A C7A 120.0 . . ?
C3A C8A H8A 120.0 . . ?
C8A C3A C2 116(5) . . ?
C8A C3A C4A 120.0 . . ?
C4A C3A C2 124(5) . . ?
C3A C4A H4A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C4A C5A H5A 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 P1 C12 C13 174(2) . . . . ?
Au1 P1 C10 C11 68(3) . . . . ?
Au1 P1 C14 C15 58(4) . . . . ?
Au1 P1 C14 C15A -62(5) . . . . ?
C6 C7 C8 C3 0.0 . . . . ?
C7 C6 C5 C4 0.0 . . . . ?
C7 C6 O1 C9 -172(4) . . . . ?
C7 C8 C3 C4 0.0 . . . . ?
C7 C8 C3 C2 -178(6) . . . . ?
C8 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C5 C6 O1 C9 11(6) . . . . ?
C2 C3 C4 C5 178(5) . . . . ?
C2 C3A C4A C5A -178(6) . . . . ?
O1 C6 C7 C8 -178(4) . . . . ?
O1 C6 C5 C4 177(4) . . . . ?
C12 P1 C10 C11 -59(2) . . . . ?
C12 P1 C14 C15 -177(4) . . . . ?
C12 P1 C14 C15A 63(5) . . . . ?
C10 P1 C12 C13 -59(3) . . . . ?
C10 P1 C14 C15 -62(4) . . . . ?
C10 P1 C14 C15A 177(5) . . . . ?
C14 P1 C12 C13 49(3) . . . . ?
C14 P1 C10 C11 -173(2) . . . . ?
C9A O1A C6A C7A -164(5) . . . . ?
C9A O1A C6A C5A 12(7) . . . . ?
O1A C6A C7A C8A 175(5) . . . . ?
O1A C6A C5A C4A -176(4) . . . . ?
C6A C7A C8A C3A 0.0 . . . . ?
C7A C6A C5A C4A 0.0 . . . . ?
C7A C8A C3A C2 178(6) . . . . ?
C7A C8A C3A C4A 0.0 . . . . ?
C8A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C5A C6A C7A C8A 0.0 . . . . ?

loop_
_axis.id
_axis.type
_axis.equipment
_axis.parity
_axis.depends_on
_axis.zero
_axis.vector[1]
_axis.vector[2]
_axis.vector[3]
source . source . . . 0.99999993 0.00000000 0.00037559
omega rotation goniometer -1 . 0.36226000 0.00000000 0.00000000 1.00000000
kappa rotation goniometer -1 omega -0.01457000 -0.76608180 0.00000000
0.64274309
phi rotation goniometer -1 kappa . 0.00014120 0.00000000 0.99999999
theta rotation goniometer -1 . 0.42200000 0.00000000 0.00000000 1.00000000
matrixX general general . phi . 1.00000000 0.00000000 0.00000000
matrixY general general . phi . 0.00000000 1.00000000 0.00000000
matrixZ general general . phi . 0.00000000 0.00000000 1.00000000
dacX translation general . phi . 0.00000000 1.00000000 0.00000000
dacY translation general . phi . -1.00000000 0.00000000 0.00000000
dacZ translation general . phi . 0.00000000 0.00000000 1.00000000

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.130
_oxdiff_exptl_absorpt_empirical_full_min 0.884


# start Validation Reply Form
_vrf_PLAT029_appr4_0p16GPa       
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.484 Why?  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 38 deg.
;
_vrf_PLAT026_appr4_0p16GPa       
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        33% Check 
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 38 deg.
;
_vrf_PLAT088_appr4_0p16GPa       
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.09 Note  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 38 deg.
;
_vrf_PLAT342_appr4_0p16GPa       
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.04 Ang.  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 38 deg.
;
_vrf_PLAT911_appr4_0p16GPa       
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        407 Report
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 38 deg.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-pentane/dichloromethane'
####################################################################### 
# 
# 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_appr2_0p26GPa
_database_code_depnum_ccdc_archive 'CCDC 2370856'
loop_
_audit_author_name
_audit_author_address
'Roza Jastrzebska'
;University of Warsaw
Poland
;
_audit_update_record             
;
2024-07-24 deposited with the CCDC.	2025-01-09 downloaded from the CCDC.
;
_audit_creation_date             2024-02-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H22 Au O P'
_chemical_formula_sum            'C15 H22 Au O P'
_chemical_formula_weight         446.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C15 H22 O P Au'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0013 0.0009 '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'
O O 0.0058 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0671 0.0586 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -0.6570 6.0260 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-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                   16.1780(6)
_cell_length_b                   11.1922(3)
_cell_length_c                   17.8018(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3223.3(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6481
_cell_measurement_temperature    295.3(10)
_cell_measurement_theta_max      24.9240
_cell_measurement_theta_min      1.9750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.982
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1712
_exptl_crystal_preparation       
'Mounted in a Diamond-Anvil Cell using silicone oil as pressure medium.,Luminescent'
_exptl_crystal_pressure_history  
'Pressurized to 0.26 GPa and left to stabilize over ? hours.'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
High-pressure measurement at 0.26(5) GPa in a Merill-Basset Diamond Anvil Cell
with effective opening angle of 52 deg. and silicone oil used as a pressure medium.
Pressure determined by monitoring the shift of the ruby R1-fluorescence line.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.929
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41474
_diffrn_reflns_point_group_measured_fraction_full 0.929
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         21.071
_diffrn_reflns_theta_min         1.966
_diffrn_ambient_environment      'Diamond Anvil Cell filled with silicone oil'
_diffrn_ambient_pressure         260000
_diffrn_ambient_temperature      295.3(10)
_diffrn_crystal_treatment        
'pressurized rapidly in silicone oil as a hydrostatic medium'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0128
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00   5.00   1.00   80.00    --  -25.00 114.00 -45.00   93
  2  ω    -37.00  29.00   1.00   80.00    --  -25.00 -39.00-167.00   66
  3  ω    -42.00 -12.00   1.00   80.00    --  -25.00 -26.00   8.00   30
  4  ω    -26.00  10.00   1.00   80.00    --  -25.00  67.00 -23.00   36
  5  ω    -14.00  18.00   1.00   80.00    --  -25.00 -97.00  35.00   32
  6  ω    -14.00  21.00   1.00   80.00    --  -25.00 -97.00-143.00   35
  7  ω      2.00  43.00   1.00   80.00    --  -25.00 -26.00   8.00   41
  8  ω    -97.00 -14.00   1.00   80.00    --  -25.00 135.00 123.00   83
  9  ω    -64.00  28.00   1.00   80.00    --  -25.00  53.00 162.00   92
 10  ω    -29.00  37.00   1.00   80.00    --   25.08  39.00 167.00   66
 11  ω    -20.00  60.00   1.00   80.00    --   25.08 -67.00  23.00   80
 12  ω    -12.00  14.00   1.00   80.00    --   25.08  97.00 143.00   26
 13  ω    -28.00  62.00   1.00   80.00    --   25.08 -39.00-167.00   90
 14  ω    -54.00  42.00   1.00   80.00    --   25.08  26.00  -8.00   96
 15  ω    -16.00  14.00   1.00   80.00    --   25.08  97.00 -35.00   30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 
'Diamond Anvil Cell, effective opening angle 52 deg.'
_diffrn_orient_matrix_axis[1]    matrixX
_diffrn_orient_matrix_axis[2]    matrixY
_diffrn_orient_matrix_axis[3]    matrixZ
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0222458151
_diffrn_orient_matrix_UB_12      -0.0025691497
_diffrn_orient_matrix_UB_13      0.0239993443
_diffrn_orient_matrix_UB_21      0.0178253313
_diffrn_orient_matrix_UB_22      -0.0354045184
_diffrn_orient_matrix_UB_23      -0.0151575332
_diffrn_orient_matrix_UB_31      0.0195593953
_diffrn_orient_matrix_UB_32      0.0351895299
_diffrn_orient_matrix_UB_33      -0.0134932121
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.56087
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Ag) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1624
_reflns_number_total             3269
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3269
_refine_ls_number_restraints     224
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0328
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0136P)²+1.3805P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0452
_refine_ls_wR_factor_ref         0.0572
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C3-C5 \\sim C3A-C5A
 with sigma of 0.04
 C7-C3 \\sim C7A-C3A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C3A \\sim C3 \\sim C8A \\sim C8 \\sim C7A \\sim C7 \\sim C6A \\sim C6 \\sim C5A
\\sim C5 \\sim C4A \\sim C4 \\sim O1A \\sim O1 \\sim C9A \\sim C9: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
C15A \\sim C14 \\sim C15: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 1.7A
4. Others
 Sof(H14C)=Sof(H14D)=Sof(C15A)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C9A)=
 Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(O1A)=Sof(C6A)=Sof(C5A)=Sof(H5A)=Sof(C7A)=
 Sof(H7A)=Sof(C8A)=Sof(H8A)=Sof(C3A)=Sof(C4A)=Sof(H4A)=1-FVAR(1)
 Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=Sof(C3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=
 Sof(C6)=Sof(O1)=Sof(H14A)=Sof(H14B)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C15)=Sof(H15D)=Sof(H15E)=Sof(H15F)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C10(H10A,H10B), C14(H14C,H14D), C14(H14A,H14B)
5.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C4(H4), C5(H5), C5A(H5A), C7A(H7A), C8A(H8A), C4A(H4A)
5.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C11(H11A,H11B,H11C), C15A(H15A,H15B,H15C), C9(H9A,H9B,
 H9C), C9A(H9AA,H9AB,H9AC), C15(H15D,H15E,H15F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.38882(2) 0.75092(2) 0.32598(2) 0.06669(10) Uani 1 1 d . . . . .
P1 P 0.40288(11) 0.92617(13) 0.26197(11) 0.0724(5) Uani 1 1 d . . . . .
C7 C 0.4445(9) 0.2317(13) 0.5198(8) 0.082(4) Uani 0.714(9) 1 d D U P A 1
H7 H 0.485712 0.209706 0.553543 0.099 Uiso 0.714(9) 1 calc R U P A 1
C8 C 0.4450(10) 0.3442(19) 0.4932(12) 0.070(5) Uani 0.714(9) 1 d . U P A 1
H8 H 0.487987 0.395746 0.505486 0.084 Uiso 0.714(9) 1 calc R U P A 1
C3 C 0.379(4) 0.384(4) 0.446(4) 0.063(4) Uani 0.714(9) 1 d D U P A 1
C4 C 0.3222(17) 0.301(3) 0.4233(16) 0.068(6) Uani 0.714(9) 1 d . U P A 1
H4 H 0.281826 0.321008 0.388427 0.082 Uiso 0.714(9) 1 calc R U P A 1
C5 C 0.3251(9) 0.1814(16) 0.4538(10) 0.067(4) Uani 0.714(9) 1 d D U P A 1
H5 H 0.284064 0.126590 0.441595 0.081 Uiso 0.714(9) 1 calc R U P A 1
C6 C 0.3877(9) 0.1490(11) 0.5003(8) 0.078(4) Uani 0.714(9) 1 d . U P A 1
C12 C 0.3134(4) 1.0205(5) 0.2685(4) 0.095(2) Uani 1 1 d . . . . .
H12A H 0.266586 0.977211 0.248029 0.114 Uiso 1 1 calc R U . . .
H12B H 0.302029 1.034636 0.321265 0.114 Uiso 1 1 calc R U . . .
O1 O 0.3950(7) 0.0373(7) 0.5316(6) 0.107(3) Uani 0.714(9) 1 d . U P A 1
C2 C 0.3776(3) 0.5006(5) 0.4107(4) 0.0624(17) Uani 1 1 d . . . . .
C1 C 0.3807(3) 0.5956(5) 0.3809(4) 0.0695(18) Uani 1 1 d . . . . .
C10 C 0.4240(4) 0.9071(5) 0.1636(4) 0.093(2) Uani 1 1 d . . . . .
H10A H 0.432051 0.985242 0.141169 0.112 Uiso 1 1 calc R U . . .
H10B H 0.475308 0.863075 0.158196 0.112 Uiso 1 1 calc R U . . .
C13 C 0.3183(5) 1.1418(5) 0.2290(5) 0.136(3) Uani 1 1 d . . . . .
H13A H 0.333662 1.130188 0.177380 0.205 Uiso 1 1 calc R U . . .
H13B H 0.358910 1.190768 0.253393 0.205 Uiso 1 1 calc R U . . .
H13C H 0.265383 1.180451 0.231288 0.205 Uiso 1 1 calc R U . . .
C11 C 0.3568(5) 0.8423(7) 0.1207(5) 0.140(3) Uani 1 1 d . . . . .
H11A H 0.372315 0.835780 0.068861 0.210 Uiso 1 1 calc R U . . .
H11B H 0.305961 0.886101 0.124699 0.210 Uiso 1 1 calc R U . . .
H11C H 0.349449 0.763815 0.141497 0.210 Uiso 1 1 calc R U . . .
C14 C 0.4904(5) 1.0145(6) 0.2965(5) 0.099(2) Uani 1 1 d . U . . .
H14C H 0.540367 0.967102 0.292105 0.118 Uiso 0.286(9) 1 calc R U P A 2
H14D H 0.496865 1.084261 0.264684 0.118 Uiso 0.286(9) 1 calc R U P A 2
H14A H 0.494054 1.087876 0.267673 0.118 Uiso 0.714(9) 1 calc R U P A 1
H14B H 0.480601 1.035840 0.348520 0.118 Uiso 0.714(9) 1 calc R U P A 1
C15A C 0.4806(16) 1.058(2) 0.3821(19) 0.138(11) Uani 0.286(9) 1 d . U P A 2
H15A H 0.463029 1.139540 0.383131 0.206 Uiso 0.286(9) 1 calc R U P A 2
H15B H 0.532769 1.050325 0.407462 0.206 Uiso 0.286(9) 1 calc R U P A 2
H15C H 0.440223 1.008810 0.407006 0.206 Uiso 0.286(9) 1 calc R U P A 2
C9 C 0.3398(12) -0.0522(13) 0.5070(11) 0.124(6) Uani 0.714(9) 1 d . U P A 1
H9A H 0.345030 -0.062004 0.453597 0.186 Uiso 0.714(9) 1 calc R U P A 1
H9B H 0.284221 -0.029226 0.518991 0.186 Uiso 0.714(9) 1 calc R U P A 1
H9C H 0.352747 -0.126227 0.531542 0.186 Uiso 0.714(9) 1 calc R U P A 1
C9A C 0.300(3) -0.024(3) 0.545(2) 0.113(14) Uani 0.286(9) 1 d . U P A 2
H9AA H 0.332282 -0.066393 0.508383 0.170 Uiso 0.286(9) 1 calc R U P A 2
H9AB H 0.249199 0.002065 0.522582 0.170 Uiso 0.286(9) 1 calc R U P A 2
H9AC H 0.287928 -0.076521 0.586419 0.170 Uiso 0.286(9) 1 calc R U P A 2
O1A O 0.3448(13) 0.0758(16) 0.5713(12) 0.085(6) Uani 0.286(9) 1 d . U P A 2
C6A C 0.345(2) 0.175(3) 0.528(2) 0.070(7) Uani 0.286(9) 1 d . U P A 2
C5A C 0.294(2) 0.201(4) 0.469(2) 0.057(8) Uani 0.286(9) 1 d D U P A 2
H5A H 0.252740 0.148275 0.454216 0.068 Uiso 0.286(9) 1 calc R U P A 2
C7A C 0.413(2) 0.257(3) 0.5484(19) 0.064(7) Uani 0.286(9) 1 d D U P A 2
H7A H 0.451168 0.240439 0.586389 0.077 Uiso 0.286(9) 1 calc R U P A 2
C8A C 0.416(3) 0.359(5) 0.506(3) 0.051(8) Uani 0.286(9) 1 d . U P A 2
H8A H 0.449871 0.420226 0.522524 0.061 Uiso 0.286(9) 1 calc R U P A 2
C3A C 0.374(10) 0.379(11) 0.443(9) 0.060(9) Uani 0.286(9) 1 d D U P A 2
C4A C 0.306(4) 0.295(8) 0.437(4) 0.058(9) Uani 0.286(9) 1 d . U P A 2
H4A H 0.264227 0.317380 0.403498 0.069 Uiso 0.286(9) 1 calc R U P A 2
C15 C 0.5717(6) 0.9481(9) 0.2908(6) 0.110(4) Uani 0.714(9) 1 d . U P A 1
H15D H 0.570585 0.879782 0.323335 0.166 Uiso 0.714(9) 1 calc R U P A 1
H15E H 0.616066 1.000144 0.305439 0.166 Uiso 0.714(9) 1 calc R U P A 1
H15F H 0.580125 0.922363 0.239889 0.166 Uiso 0.714(9) 1 calc R U P A 1


_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 2.2798(15) . ?
Au1 C1 1.999(6) . ?
P1 C12 1.796(6) . ?
P1 C10 1.796(7) . ?
P1 C14 1.833(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.34(2) . ?
C7 C6 1.350(17) . ?
C8 H8 0.9300 . ?
C8 C3 1.43(3) . ?
C3 C4 1.37(4) . ?
C3 C2 1.44(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.44(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.36(2) . ?
C6 O1 1.374(13) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.531(7) . ?
O1 C9 1.412(18) . ?
C2 C1 1.189(7) . ?
C2 C3A 1.48(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.514(8) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C14 H14C 0.9700 . ?
C14 H14D 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15A 1.61(3) . ?
C14 C15 1.515(10) . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C9A O1A 1.41(4) . ?
O1A C6A 1.35(3) . ?
C6A C5A 1.37(6) . ?
C6A C7A 1.47(4) . ?
C5A H5A 0.9300 . ?
C5A C4A 1.22(8) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.38(6) . ?
C8A H8A 0.9300 . ?
C8A C3A 1.33(9) . ?
C3A C4A 1.45(8) . ?
C4A H4A 0.9300 . ?
C15 H15D 0.9600 . ?
C15 H15E 0.9600 . ?
C15 H15F 0.9600 . ?

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 P1 177.90(17) . . ?
C12 P1 Au1 113.1(2) . . ?
C12 P1 C10 106.6(3) . . ?
C12 P1 C14 106.5(4) . . ?
C10 P1 Au1 113.8(2) . . ?
C10 P1 C14 104.1(4) . . ?
C14 P1 Au1 111.9(2) . . ?
C8 C7 H7 118.1 . . ?
C8 C7 C6 123.7(14) . . ?
C6 C7 H7 118.1 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C3 119.7(18) . . ?
C3 C8 H8 120.1 . . ?
C8 C3 C2 123(2) . . ?
C4 C3 C8 117(3) . . ?
C4 C3 C2 119(2) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(17) . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 118.8(13) . . ?
C7 C6 O1 117.5(12) . . ?
C5 C6 O1 123.7(12) . . ?
P1 C12 H12A 108.1 . . ?
P1 C12 H12B 108.1 . . ?
H12A C12 H12B 107.3 . . ?
C13 C12 P1 116.7(5) . . ?
C13 C12 H12A 108.1 . . ?
C13 C12 H12B 108.1 . . ?
C6 O1 C9 117.7(12) . . ?
C1 C2 C3 177(3) . . ?
C1 C2 C3A 176(8) . . ?
C2 C1 Au1 176.8(6) . . ?
P1 C10 H10A 108.7 . . ?
P1 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 P1 114.3(5) . . ?
C11 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P1 C14 H14C 108.8 . . ?
P1 C14 H14D 108.8 . . ?
P1 C14 H14A 109.1 . . ?
P1 C14 H14B 109.1 . . ?
H14C C14 H14D 107.7 . . ?
H14A C14 H14B 107.8 . . ?
C15A C14 P1 113.8(10) . . ?
C15A C14 H14C 108.8 . . ?
C15A C14 H14D 108.8 . . ?
C15 C14 P1 112.6(6) . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C14 C15A H15A 109.5 . . ?
C14 C15A H15B 109.5 . . ?
C14 C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
O1A C9A H9AA 109.5 . . ?
O1A C9A H9AB 109.5 . . ?
O1A C9A H9AC 109.5 . . ?
C6A O1A C9A 118(3) . . ?
O1A C6A C5A 127(3) . . ?
O1A C6A C7A 112(3) . . ?
C5A C6A C7A 121(3) . . ?
C6A C5A H5A 121.6 . . ?
C4A C5A C6A 117(5) . . ?
C4A C5A H5A 121.6 . . ?
C6A C7A H7A 123.2 . . ?
C8A C7A C6A 114(3) . . ?
C8A C7A H7A 123.2 . . ?
C7A C8A H8A 116.8 . . ?
C3A C8A C7A 126(5) . . ?
C3A C8A H8A 116.8 . . ?
C8A C3A C2 118(7) . . ?
C8A C3A C4A 110(6) . . ?
C4A C3A C2 127(7) . . ?
C5A C4A C3A 130(7) . . ?
C5A C4A H4A 115.0 . . ?
C3A C4A H4A 115.0 . . ?
C14 C15 H15D 109.5 . . ?
C14 C15 H15E 109.5 . . ?
C14 C15 H15F 109.5 . . ?
H15D C15 H15E 109.5 . . ?
H15D C15 H15F 109.5 . . ?
H15E C15 H15F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 P1 C12 C13 178.3(5) . . . . ?
Au1 P1 C10 C11 61.5(6) . . . . ?
Au1 P1 C14 C15A -63.7(12) . . . . ?
Au1 P1 C14 C15 58.7(6) . . . . ?
C7 C8 C3 C4 -7(9) . . . . ?
C7 C8 C3 C2 -176(5) . . . . ?
C7 C6 O1 C9 -175.1(13) . . . . ?
C8 C7 C6 C5 -3(2) . . . . ?
C8 C7 C6 O1 179.6(13) . . . . ?
C8 C3 C4 C5 7(9) . . . . ?
C3 C4 C5 C6 -5(5) . . . . ?
C4 C5 C6 C7 3(2) . . . . ?
C4 C5 C6 O1 -179.9(15) . . . . ?
C5 C6 O1 C9 8(2) . . . . ?
C6 C7 C8 C3 5(5) . . . . ?
C12 P1 C10 C11 -64.0(6) . . . . ?
C12 P1 C14 C15A 60.5(12) . . . . ?
C12 P1 C14 C15 -177.2(6) . . . . ?
C2 C3 C4 C5 176(5) . . . . ?
C2 C3A C4A C5A -170(11) . . . . ?
C10 P1 C12 C13 -55.8(6) . . . . ?
C10 P1 C14 C15A 173.0(11) . . . . ?
C10 P1 C14 C15 -64.7(6) . . . . ?
C14 P1 C12 C13 54.9(7) . . . . ?
C14 P1 C10 C11 -176.4(5) . . . . ?
C9A O1A C6A C5A 14(5) . . . . ?
C9A O1A C6A C7A -162(3) . . . . ?
O1A C6A C5A C4A -179(4) . . . . ?
O1A C6A C7A C8A -180(3) . . . . ?
C6A C5A C4A C3A 11(15) . . . . ?
C6A C7A C8A C3A -13(14) . . . . ?
C5A C6A C7A C8A 4(4) . . . . ?
C7A C6A C5A C4A -3(5) . . . . ?
C7A C8A C3A C2 173(8) . . . . ?
C7A C8A C3A C4A 18(22) . . . . ?
C8A C3A C4A C5A -18(24) . . . . ?

loop_
_axis.id
_axis.type
_axis.equipment
_axis.parity
_axis.depends_on
_axis.zero
_axis.vector[1]
_axis.vector[2]
_axis.vector[3]
source . source . . . 0.99999993 0.00000000 0.00037559
omega rotation goniometer -1 . 0.36226000 0.00000000 0.00000000 1.00000000
kappa rotation goniometer -1 omega -0.01457000 -0.76608180 0.00000000
0.64274309
phi rotation goniometer -1 kappa . 0.00014120 0.00000000 0.99999999
theta rotation goniometer -1 . 0.42200000 0.00000000 0.00000000 1.00000000
matrixX general general . phi . 1.00000000 0.00000000 0.00000000
matrixY general general . phi . 0.00000000 1.00000000 0.00000000
matrixZ general general . phi . 0.00000000 0.00000000 1.00000000
dacX translation general . phi . 0.00000000 1.00000000 0.00000000
dacY translation general . phi . -1.00000000 0.00000000 0.00000000
dacZ translation general . phi . 0.00000000 0.00000000 1.00000000

_olex2_date_sample_data_collection 2022-07-11
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.164
_oxdiff_exptl_absorpt_empirical_full_min 0.840

# start Validation Reply Form
_vrf_PLAT029_appr2_0p26GPa       
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.929 Why? 
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 52 deg.
;
_vrf_PLAT911_appr2_0p26GPa       
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.600 206 Report
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 52 deg.
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-pentane/dichloromethane'
####################################################################### 
# 
# 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_appr2_1p89GPa
_database_code_depnum_ccdc_archive 'CCDC 2370858'
loop_
_audit_author_name
_audit_author_address
'Roza Jastrzebska'
;University of Warsaw
Poland
;
_audit_update_record             
;
2024-07-24 deposited with the CCDC.	2025-01-09 downloaded from the CCDC.
;
_audit_creation_date             2024-05-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H22 Au O P'
_chemical_formula_sum            'C15 H22 Au O P'
_chemical_formula_weight         446.26
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C15 H22 O P Au'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0013 0.0009 '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'
O O 0.0058 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0671 0.0586 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -0.6570 6.0260 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P b 21 a'
_space_group_name_Hall           'P -2a -2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, y, -z'
'-x+1/2, y+1/2, z'
'-x, y+1/2, -z'

_cell_length_a                   16.9596(8)
_cell_length_b                   9.8810(3)
_cell_length_c                   16.6423(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2788.9(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11665
_cell_measurement_temperature    295.2(6)
_cell_measurement_theta_max      24.7020
_cell_measurement_theta_min      2.0960
_shelx_estimated_absorpt_T_max   0.625
_shelx_estimated_absorpt_T_min   0.424
_exptl_absorpt_coefficient_mu    5.758
_exptl_absorpt_correction_T_max  0.60492
_exptl_absorpt_correction_T_min  0.59650
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.126
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1712
_exptl_crystal_preparation       
'Mounted in a Diamond-Anvil Cell using silicone oil as pressure medium.,Luminescent'
_exptl_crystal_pressure_history  
'Pressurized to 1.89 GPa and left to stabilize over ? hours.'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
High-pressure measurement at 1.89(5) GPa in a Merill-Basset Diamond Anvil Cell
with effective opening angle of 52 deg. and silicone oil used as a pressure medium.
Pressure determined by monitoring the shift of the ruby R1-fluorescence line.
;
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_Laue_measured_fraction_full 0.914
_diffrn_reflns_Laue_measured_fraction_max 0.814
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            49554
_diffrn_reflns_point_group_measured_fraction_full 0.916
_diffrn_reflns_point_group_measured_fraction_max 0.794
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         26.921
_diffrn_reflns_theta_min         1.895
_diffrn_ambient_environment      'Diamond Anvil Cell filled with silicone oil'
_diffrn_ambient_pressure         1890000
_diffrn_ambient_temperature      295.2(6)
_diffrn_crystal_treatment        
'pressurized rapidly in silicone oil as a hydrostatic medium'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0128
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.914
_diffrn_measured_fraction_theta_max 0.814
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00   5.00   1.00   90.00    --  -25.00 114.00 -45.00   93
  2  ω    -37.00  29.00   1.00   90.00    --  -25.00 -39.00-167.00   66
  3  ω    -42.00 -12.00   1.00   90.00    --  -25.00 -26.00   8.00   30
  4  ω    -26.00  10.00   1.00   90.00    --  -25.00  67.00 -23.00   36
  5  ω    -14.00  18.00   1.00   90.00    --  -25.00 -97.00  35.00   32
  6  ω    -14.00  21.00   1.00   90.00    --  -25.00 -97.00-143.00   35
  7  ω      2.00  43.00   1.00   90.00    --  -25.00 -26.00   8.00   41
  8  ω    -97.00 -14.00   1.00   90.00    --  -25.00 135.00 123.00   83
  9  ω    -64.00  28.00   1.00   90.00    --  -25.00  53.00 162.00   92
 10  ω    -29.00  37.00   1.00   90.00    --   25.08  39.00 167.00   66
 11  ω    -20.00  60.00   1.00   90.00    --   25.08 -67.00  23.00   80
 12  ω    -12.00  14.00   1.00   90.00    --   25.08  97.00 143.00   26
 13  ω    -28.00  62.00   1.00   90.00    --   25.08 -39.00-167.00   90
 14  ω    -54.00  42.00   1.00   90.00    --   25.08  26.00  -8.00   96
 15  ω    -16.00  14.00   1.00   90.00    --   25.08  97.00 -35.00   30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 
'Diamond Anvil Cell, effective opening angle 52 deg.'
_diffrn_orient_matrix_axis[1]    matrixX
_diffrn_orient_matrix_axis[2]    matrixY
_diffrn_orient_matrix_axis[3]    matrixZ
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0201601000
_diffrn_orient_matrix_UB_12      -0.0265942000
_diffrn_orient_matrix_UB_13      0.0034664000
_diffrn_orient_matrix_UB_21      -0.0168294000
_diffrn_orient_matrix_UB_22      0.0150374000
_diffrn_orient_matrix_UB_23      0.0416803000
_diffrn_orient_matrix_UB_31      -0.0199654000
_diffrn_orient_matrix_UB_32      0.0140569000
_diffrn_orient_matrix_UB_33      -0.0381051000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.56087
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Ag) X-ray Source'
_reflns_Friedel_coverage         0.861
_reflns_Friedel_fraction_full    0.918
_reflns_Friedel_fraction_max     0.772
_reflns_number_gt                6080
_reflns_number_total             9749
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.092
_refine_diff_density_min         -1.621
_refine_diff_density_rms         0.196
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.58(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         9749
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0186P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0682
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.42(2)
 0.58(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C30(H30A,H30B), C32(H32A,H32B), C12(H12A,H12B), C14(H14A,
 H14B), C34(H34A,H34B)
3.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C24(H24), C28(H28), C25(H25), C7(H7), C8(H8), C4(H4), C5(H5)
3.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C31(H31A,H31B,H31C), C9(H9A,H9B,H9C), C35(H35A,H35B,
 H35C), C33(H33A,H33B,H33C), C15(H15A,H15B,H15C), C13(H13A,H13B,H13C), C29(H29A,
 H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au2 Au 0.63360(2) -0.00745(3) 0.41993(3) 0.03029(11) Uani 1 1 d . . . . .
Au1 Au 0.37793(2) 0.70654(3) 0.07795(3) 0.03017(11) Uani 1 1 d . . . . .
P1 P 0.37768(15) 0.9019(6) 0.0051(2) 0.0245(11) Uani 1 1 d . . . . .
P2 P 0.62830(15) -0.1971(6) 0.4971(2) 0.0267(11) Uani 1 1 d . . . . .
C23 C 0.6348(5) 0.4152(14) 0.3050(9) 0.027(3) Uani 1 1 d . . . . .
C21 C 0.6353(6) 0.1723(15) 0.3649(9) 0.031(3) Uani 1 1 d . . . . .
C26 C 0.6355(6) 0.6740(12) 0.2330(8) 0.026(3) Uani 1 1 d . . . . .
C22 C 0.6343(6) 0.2860(15) 0.3397(9) 0.028(3) Uani 1 1 d . . . . .
O2 O 0.6420(5) 0.7953(11) 0.1976(7) 0.048(3) Uani 1 1 d . . . . .
C1 C 0.3791(6) 0.5267(17) 0.1331(10) 0.037(4) Uani 1 1 d . . . . .
C2 C 0.3798(6) 0.4139(17) 0.1584(9) 0.036(4) Uani 1 1 d . . . . .
C27 C 0.5654(6) 0.6208(10) 0.2622(7) 0.030(3) Uani 1 1 d . . . . .
H27 H 0.518595 0.669250 0.257770 0.036 Uiso 1 1 calc R U . . .
C24 C 0.7051(5) 0.4736(10) 0.2747(7) 0.032(2) Uani 1 1 d . . . . .
H24 H 0.752238 0.425980 0.278159 0.038 Uiso 1 1 calc R U . . .
C28 C 0.5663(5) 0.4939(12) 0.2981(6) 0.033(2) Uani 1 1 d . . . . .
H28 H 0.519326 0.459577 0.318481 0.040 Uiso 1 1 calc R U . . .
C25 C 0.7040(6) 0.6004(9) 0.2401(8) 0.034(3) Uani 1 1 d . . . . .
H25 H 0.750929 0.637192 0.221136 0.041 Uiso 1 1 calc R U . . .
C7 C 0.4491(6) 0.1104(11) 0.2722(8) 0.035(3) Uani 1 1 d . . . . .
H7 H 0.492655 0.086006 0.302925 0.042 Uiso 1 1 calc R U . . .
C8 C 0.4461(5) 0.2343(10) 0.2373(7) 0.033(3) Uani 1 1 d . . . . .
H8 H 0.488722 0.292652 0.242878 0.039 Uiso 1 1 calc R U . . .
C3 C 0.3807(6) 0.2761(13) 0.1934(9) 0.026(3) Uani 1 1 d . . . . .
C10 C 0.4046(6) 0.8684(9) -0.0980(6) 0.031(3) Uani 1 1 d . . . . .
H10A H 0.380729 0.936452 -0.132172 0.038 Uiso 1 1 calc R U . . .
H10B H 0.461373 0.876121 -0.103370 0.038 Uiso 1 1 calc R U . . .
C11 C 0.3788(5) 0.7275(11) -0.1270(9) 0.042(3) Uani 1 1 d . . . . .
H11A H 0.388993 0.719377 -0.183579 0.063 Uiso 1 1 calc R U . . .
H11B H 0.323489 0.715783 -0.117151 0.063 Uiso 1 1 calc R U . . .
H11C H 0.407932 0.659373 -0.098540 0.063 Uiso 1 1 calc R U . . .
C31 C 0.6641(6) -0.0361(9) 0.6291(7) 0.037(3) Uani 1 1 d . . . . .
H31A H 0.678837 0.034690 0.592517 0.055 Uiso 1 1 calc R U . . .
H31B H 0.694445 -0.028192 0.677526 0.055 Uiso 1 1 calc R U . . .
H31C H 0.609019 -0.028500 0.641543 0.055 Uiso 1 1 calc R U . . .
C30 C 0.6799(6) -0.1725(9) 0.5905(7) 0.037(3) Uani 1 1 d . . . . .
H30A H 0.664557 -0.243313 0.627682 0.045 Uiso 1 1 calc R U . . .
H30B H 0.736098 -0.181315 0.580875 0.045 Uiso 1 1 calc R U . . .
O1 O 0.3960(5) -0.1021(10) 0.3014(7) 0.056(3) Uani 1 1 d . . . . .
C4 C 0.3196(5) 0.1848(10) 0.1839(6) 0.031(2) Uani 1 1 d . . . . .
H4 H 0.275384 0.210058 0.154356 0.037 Uiso 1 1 calc R U . . .
C32 C 0.6687(6) -0.3480(9) 0.4560(7) 0.034(3) Uani 1 1 d . . . . .
H32A H 0.646149 -0.362175 0.403089 0.041 Uiso 1 1 calc R U . . .
H32B H 0.725043 -0.335612 0.449247 0.041 Uiso 1 1 calc R U . . .
C12 C 0.2823(5) 0.9843(12) 0.0002(7) 0.037(3) Uani 1 1 d . . . . .
H12A H 0.266269 1.008088 0.054305 0.044 Uiso 1 1 calc R U . . .
H12B H 0.287929 1.067770 -0.029921 0.044 Uiso 1 1 calc R U . . .
C14 C 0.4477(5) 1.0328(8) 0.0373(7) 0.031(2) Uani 1 1 d . . . . .
H14A H 0.441532 1.047701 0.094561 0.037 Uiso 1 1 calc R U . . .
H14B H 0.500981 1.000320 0.028218 0.037 Uiso 1 1 calc R U . . .
C9 C 0.3470(6) -0.2066(10) 0.2829(8) 0.045(3) Uani 1 1 d . . . . .
H9A H 0.358033 -0.237733 0.229462 0.068 Uiso 1 1 calc R U . . .
H9B H 0.293217 -0.176464 0.285917 0.068 Uiso 1 1 calc R U . . .
H9C H 0.355023 -0.279218 0.320331 0.068 Uiso 1 1 calc R U . . .
C35 C 0.4755(5) -0.2640(10) 0.4534(7) 0.039(3) Uani 1 1 d . . . . .
H35A H 0.480389 -0.192220 0.414882 0.059 Uiso 1 1 calc R U . . .
H35B H 0.421521 -0.271557 0.470159 0.059 Uiso 1 1 calc R U . . .
H35C H 0.492145 -0.347647 0.429508 0.059 Uiso 1 1 calc R U . . .
C34 C 0.5273(6) -0.2330(11) 0.5264(8) 0.037(3) Uani 1 1 d . . . . .
H34A H 0.526694 -0.309789 0.562721 0.044 Uiso 1 1 calc R U . . .
H34B H 0.505913 -0.155596 0.554932 0.044 Uiso 1 1 calc R U . . .
C6 C 0.3885(6) 0.0219(13) 0.2624(8) 0.031(3) Uani 1 1 d . . . . .
C5 C 0.3227(6) 0.0575(10) 0.2172(7) 0.031(3) Uani 1 1 d . . . . .
H5 H 0.281655 -0.003527 0.209715 0.037 Uiso 1 1 calc R U . . .
C33 C 0.6549(7) -0.4744(12) 0.5061(8) 0.052(4) Uani 1 1 d . . . . .
H33A H 0.673212 -0.552332 0.477118 0.078 Uiso 1 1 calc R U . . .
H33B H 0.599588 -0.483846 0.517001 0.078 Uiso 1 1 calc R U . . .
H33C H 0.683212 -0.466994 0.555872 0.078 Uiso 1 1 calc R U . . .
C15 C 0.4371(6) 1.1671(11) -0.0064(7) 0.045(4) Uani 1 1 d . . . . .
H15A H 0.442248 1.152962 -0.063265 0.068 Uiso 1 1 calc R U . . .
H15B H 0.476562 1.229912 0.011321 0.068 Uiso 1 1 calc R U . . .
H15C H 0.385684 1.202878 0.005089 0.068 Uiso 1 1 calc R U . . .
C13 C 0.2194(6) 0.9040(10) -0.0367(7) 0.044(3) Uani 1 1 d . . . . .
H13A H 0.230126 0.892595 -0.092902 0.066 Uiso 1 1 calc R U . . .
H13B H 0.169884 0.949883 -0.030072 0.066 Uiso 1 1 calc R U . . .
H13C H 0.216818 0.816939 -0.011222 0.066 Uiso 1 1 calc R U . . .
C29 C 0.5752(7) 0.8826(10) 0.2014(8) 0.059(4) Uani 1 1 d . . . . .
H29A H 0.535617 0.851372 0.164539 0.089 Uiso 1 1 calc R U . . .
H29B H 0.590729 0.972930 0.187126 0.089 Uiso 1 1 calc R U . . .
H29C H 0.554228 0.882394 0.254951 0.089 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
Au2 P2 2.273(5) . ?
Au2 C21 1.998(14) . ?
Au1 P1 2.280(5) . ?
Au1 C1 2.000(17) . ?
P1 C10 1.805(11) . ?
P1 C12 1.813(9) . ?
P1 C14 1.837(9) . ?
P2 C30 1.800(11) . ?
P2 C32 1.778(10) . ?
P2 C34 1.816(10) . ?
C23 C22 1.40(2) . ?
C23 C24 1.417(14) . ?
C23 C28 1.402(14) . ?
C21 C22 1.20(2) . ?
C26 O2 1.340(16) . ?
C26 C27 1.388(14) . ?
C26 C25 1.376(14) . ?
O2 C29 1.426(13) . ?
C1 C2 1.19(2) . ?
C2 C3 1.48(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.389(15) . ?
C24 H24 0.9300 . ?
C24 C25 1.379(14) . ?
C28 H28 0.9300 . ?
C25 H25 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.355(15) . ?
C7 C6 1.360(15) . ?
C8 H8 0.9300 . ?
C8 C3 1.391(14) . ?
C3 C4 1.383(15) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.537(14) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C30 1.517(13) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
O1 C9 1.361(13) . ?
O1 C6 1.393(16) . ?
C4 H4 0.9300 . ?
C4 C5 1.376(14) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.521(15) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.464(13) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.524(14) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 C34 1.530(13) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C6 C5 1.390(15) . ?
C5 H5 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

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
C21 Au2 P2 172.7(4) . . ?
C1 Au1 P1 175.1(5) . . ?
C10 P1 Au1 110.5(4) . . ?
C12 P1 Au1 113.9(4) . . ?
C12 P1 C10 105.4(5) . . ?
C14 P1 Au1 116.1(3) . . ?
C14 P1 C10 104.1(5) . . ?
C14 P1 C12 105.9(6) . . ?
C30 P2 Au2 110.9(4) . . ?
C30 P2 C32 104.9(5) . . ?
C32 P2 Au2 117.3(4) . . ?
C34 P2 Au2 110.5(4) . . ?
C34 P2 C30 104.6(6) . . ?
C34 P2 C32 107.6(5) . . ?
C24 C23 C22 121.5(10) . . ?
C28 C23 C22 122.3(10) . . ?
C28 C23 C24 116.2(12) . . ?
C22 C21 Au2 172.9(14) . . ?
O2 C26 C27 124.3(10) . . ?
O2 C26 C25 116.2(10) . . ?
C27 C26 C25 119.5(11) . . ?
C21 C22 C23 175.9(16) . . ?
C26 O2 C29 117.2(9) . . ?
C2 C1 Au1 173.4(16) . . ?
C1 C2 C3 177.6(18) . . ?
C26 C27 H27 120.6 . . ?
C26 C27 C28 118.9(9) . . ?
C28 C27 H27 120.6 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.5(10) . . ?
C25 C24 H24 119.7 . . ?
C23 C28 C27 123.0(9) . . ?
C23 C28 H28 118.5 . . ?
C27 C28 H28 118.5 . . ?
C26 C25 H25 119.1 . . ?
C24 C25 C26 121.8(9) . . ?
C24 C25 H25 119.1 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0(10) . . ?
C7 C8 H8 119.2 . . ?
C3 C8 C7 121.6(10) . . ?
C3 C8 H8 119.2 . . ?
C8 C3 C2 119.2(10) . . ?
C4 C3 C2 123.1(10) . . ?
C4 C3 C8 117.7(11) . . ?
P1 C10 H10A 108.9 . . ?
P1 C10 H10B 108.9 . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 P1 113.2(8) . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
P2 C30 H30A 108.9 . . ?
P2 C30 H30B 108.9 . . ?
C31 C30 P2 113.5(7) . . ?
C31 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C9 O1 C6 120.4(9) . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.4(9) . . ?
C5 C4 H4 119.3 . . ?
P2 C32 H32A 108.6 . . ?
P2 C32 H32B 108.6 . . ?
H32A C32 H32B 107.5 . . ?
C33 C32 P2 114.8(8) . . ?
C33 C32 H32A 108.6 . . ?
C33 C32 H32B 108.6 . . ?
P1 C12 H12A 108.5 . . ?
P1 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C13 C12 P1 115.2(8) . . ?
C13 C12 H12A 108.5 . . ?
C13 C12 H12B 108.5 . . ?
P1 C14 H14A 108.9 . . ?
P1 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 P1 113.4(7) . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
P2 C34 H34A 109.3 . . ?
P2 C34 H34B 109.3 . . ?
C35 C34 P2 111.5(8) . . ?
C35 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C7 C6 O1 116.2(10) . . ?
C5 C6 C7 120.6(11) . . ?
C5 C6 O1 123.2(10) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 C4 118.8(9) . . ?
C6 C5 H5 120.6 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O2 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
O2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au2 P2 C30 C31 42.7(8) . . . . ?
Au2 P2 C32 C33 -173.2(7) . . . . ?
Au2 P2 C34 C35 63.5(8) . . . . ?
Au1 P1 C10 C11 31.3(8) . . . . ?
Au1 P1 C12 C13 -60.5(9) . . . . ?
Au1 P1 C14 C15 -172.3(7) . . . . ?
C23 C24 C25 C26 -0.7(17) . . . . ?
C26 C27 C28 C23 -1.3(17) . . . . ?
C22 C23 C24 C25 179.4(13) . . . . ?
C22 C23 C28 C27 -178.4(13) . . . . ?
O2 C26 C27 C28 -179.7(11) . . . . ?
O2 C26 C25 C24 -179.4(11) . . . . ?
C2 C3 C4 C5 179.8(12) . . . . ?
C27 C26 O2 C29 9.9(19) . . . . ?
C27 C26 C25 C24 0.9(19) . . . . ?
C24 C23 C28 C27 1.4(17) . . . . ?
C28 C23 C24 C25 -0.5(17) . . . . ?
C25 C26 O2 C29 -169.9(11) . . . . ?
C25 C26 C27 C28 0.1(18) . . . . ?
C7 C8 C3 C2 178.4(12) . . . . ?
C7 C8 C3 C4 -2.3(18) . . . . ?
C7 C6 C5 C4 -1.1(19) . . . . ?
C8 C7 C6 O1 -179.0(12) . . . . ?
C8 C7 C6 C5 -0.6(19) . . . . ?
C8 C3 C4 C5 0.6(17) . . . . ?
C3 C4 C5 C6 1.1(17) . . . . ?
C10 P1 C12 C13 60.8(10) . . . . ?
C10 P1 C14 C15 66.1(9) . . . . ?
C30 P2 C32 C33 63.2(9) . . . . ?
C30 P2 C34 C35 -177.1(7) . . . . ?
O1 C6 C5 C4 177.2(11) . . . . ?
C32 P2 C30 C31 170.4(8) . . . . ?
C32 P2 C34 C35 -65.8(8) . . . . ?
C12 P1 C10 C11 -92.2(8) . . . . ?
C12 P1 C14 C15 -44.7(9) . . . . ?
C14 P1 C10 C11 156.5(7) . . . . ?
C14 P1 C12 C13 170.7(9) . . . . ?
C9 O1 C6 C7 -167.0(12) . . . . ?
C9 O1 C6 C5 15(2) . . . . ?
C34 P2 C30 C31 -76.4(9) . . . . ?
C34 P2 C32 C33 -47.9(10) . . . . ?
C6 C7 C8 C3 2.3(19) . . . . ?

loop_
_axis.id
_axis.type
_axis.equipment
_axis.parity
_axis.depends_on
_axis.zero
_axis.vector[1]
_axis.vector[2]
_axis.vector[3]
source . source . . . 0.99999993 0.00000000 0.00037559
omega rotation goniometer -1 . 0.36226000 0.00000000 0.00000000 1.00000000
kappa rotation goniometer -1 omega -0.01457000 -0.76608180 0.00000000
0.64274309
phi rotation goniometer -1 kappa . 0.00014120 0.00000000 0.99999999
theta rotation goniometer -1 . 0.42200000 0.00000000 0.00000000 1.00000000
matrixX general general . phi . 1.00000000 0.00000000 0.00000000
matrixY general general . phi . 0.00000000 1.00000000 0.00000000
matrixZ general general . phi . 0.00000000 0.00000000 1.00000000
dacX translation general . phi . 0.00000000 1.00000000 0.00000000
dacY translation general . phi . -1.00000000 0.00000000 0.00000000
dacZ translation general . phi . 0.00000000 0.00000000 1.00000000

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.465
_oxdiff_exptl_absorpt_empirical_full_min 0.865
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.42(2)
2 0.58(2)

# start Validation Reply Form
_vrf_PLAT029_appr2_1p89GPa       
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.914 Why?  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 52 deg.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-pentane/dichloromethane'
####################################################################### 
# 
# 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_appr4_0p45GPa
_database_code_depnum_ccdc_archive 'CCDC 2370874'
loop_
_audit_author_name
_audit_author_address
'Roza Jastrzebska'
;University of Warsaw
Poland
;
_audit_update_record             
;
2024-07-24 deposited with the CCDC.	2025-01-09 downloaded from the CCDC.
;
_audit_creation_date             2023-05-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H22 Au O P'
_chemical_formula_sum            'C15 H22 Au O P'
_chemical_formula_weight         446.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C14 H19 O P Au'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0013 0.0009 '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'
O O 0.0058 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0671 0.0586 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -0.6570 6.0260 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-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                   16.168(2)
_cell_length_b                   10.9575(12)
_cell_length_c                   17.526(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3104.8(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1342
_cell_measurement_temperature    295.3(4)
_cell_measurement_theta_max      23.5910
_cell_measurement_theta_min      1.9630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.172
_exptl_absorpt_correction_T_max  0.08698
_exptl_absorpt_correction_T_min  0.06629
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1712
_exptl_crystal_preparation       
'Mounted in a Diamond-Anvil Cell using silicone oil as pressure medium.,Luminescent'
_exptl_crystal_pressure_history  
'Pressurized to 0.45 GPa and left to stabilize over ? hours.'
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
High-pressure measurement at 0.45(5) GPa in a Merill-Basset Diamond Anvil Cell
with effective opening angle of 38 deg. and silicone oil used as a pressure medium.
Pressure determined by monitoring the shift of the ruby R1-fluorescence line.
;
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_unetI/netI     0.1466
_diffrn_reflns_Laue_measured_fraction_full 0.723
_diffrn_reflns_Laue_measured_fraction_max 0.564
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10035
_diffrn_reflns_point_group_measured_fraction_full 0.723
_diffrn_reflns_point_group_measured_fraction_max 0.564
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         25.495
_diffrn_reflns_theta_min         1.988
_diffrn_ambient_environment      'Diamond Anvil Cell filled with silicone oil'
_diffrn_ambient_pressure         450000
_diffrn_ambient_temperature      295.3(4)
_diffrn_crystal_treatment        
'pressurized rapidly in silicone oil as a hydrostatic medium'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0128
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.723
_diffrn_measured_fraction_theta_max 0.564
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      6.00  42.00   1.00   90.00    --   22.04 -39.00-167.00   36
  2  ω     10.00  36.00   1.00   90.00    --   22.04 -81.00-151.00   26
  3  ω    -27.00  10.00   1.00   90.00    --   22.04  39.00 167.00   37
  4  ω     10.00  35.00   1.00   90.00    --   22.04 -77.00  30.00   25
  5  ω    -18.00  22.00   1.00   90.00    --   22.04 -53.00-162.00   40
  6  ω    -41.00  -6.00   1.00   90.00    --   22.04 114.00 -45.00   35
  7  ω    -56.00 -31.00   1.00   90.00    --  -22.19 150.00 -64.00   25
  8  ω    -58.00 -25.00   1.00   90.00    --  -22.19 135.00 123.00   33
  9  ω   -107.00 -81.00   1.00   90.00    --  -22.19-160.00-120.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 
'Diamond Anvil Cell, effective opening angle 38 deg.'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0205951765
_diffrn_orient_matrix_UB_12      0.0026452197
_diffrn_orient_matrix_UB_13      -0.0255761282
_diffrn_orient_matrix_UB_21      -0.0037449549
_diffrn_orient_matrix_UB_22      -0.0507445881
_diffrn_orient_matrix_UB_23      0.0004702167
_diffrn_orient_matrix_UB_31      -0.0275903959
_diffrn_orient_matrix_UB_32      0.0048684908
_diffrn_orient_matrix_UB_33      0.0190472492
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.56087
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Ag) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                921
_reflns_number_total             3319
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3319
_refine_ls_number_restraints     206
_refine_ls_R_factor_all          0.2449
_refine_ls_R_factor_gt           0.0537
_refine_ls_restrained_S_all      0.897
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0312P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.1402
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C14-C15 \\sim C14-C15A
 with sigma of 0.02
 O1-C9 \\sim O1A-C9A
 with sigma of 0.02
 C6-C9 \\sim C6A-C9A
 with sigma of 0.04
 C8-C6 \\sim C8A-C6A
 with sigma of 0.04
 C2-C3 \\sim C2-C3A
 with sigma of 0.02
 C7-C8 \\sim C7A-C8A
 with sigma of 0.02
 C7-C6 \\sim C7A-C6A
 with sigma of 0.02
 C8-C3 \\sim C8A-C3A
 with sigma of 0.02
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 C4-C6 \\sim C4A-C6A
 with sigma of 0.04
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 C5-C6 \\sim C5A-C6A
 with sigma of 0.02
 C8-C4 \\sim C8A-C4A
 with sigma of 0.04
 C6-O1 \\sim C6A-O1A
 with sigma of 0.02
 C3-C5 \\sim C3A-C5A
 with sigma of 0.04
 C5-O1 \\sim C5A-O1A
 with sigma of 0.04
 C2-C8 \\sim C2-C8A
 with sigma of 0.04
 C2-C4 \\sim C2-C4A
 with sigma of 0.04
 C7-C3 \\sim C7A-C3A
 with sigma of 0.04
 C7-C5 \\sim C7A-C5A
 with sigma of 0.04
 C7-O1 \\sim C7A-O1A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C9A \\sim C9: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C5A \\sim C5: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C3 \\sim C3A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C11: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 within
1.7A
C7A \\sim C7: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C4A \\sim C4: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 1.7A
O1A \\sim O1: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C8A \\sim C8: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C15 \\sim C15A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C6A \\sim C6: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C12: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 within
1.7A
C13: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 within
1.7A
Uanis(C3) = Uanis(C3A)
Uanis(C8) = Uanis(C8A)
Uanis(C4A) = Uanis(C4)
Uanis(C5) = Uanis(C5A)
4. Rigid body (RIGU) restrains
 C3, C4, C5, C6, C8, C7, O1, C9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3A, C4A, C5A, C6A, C7A, C8A, C9A, O1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C14, C15, C15A, P1, C12, C13, C10, C11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H14C)=Sof(H14D)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C9A)=
 Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(O1A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8A)=
 Sof(C3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=1-FVAR(1)
 Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=Sof(C3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=
 Sof(C6)=Sof(O1)=Sof(H14A)=Sof(H14B)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B), C14(H14A,H14B), C14(H14C,H14D)
6.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C4(H4), C5(H5), C7A(H7A), C8A(H8A), C4A(H4A), C5A(H5A)
6.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C9(H9A,H9B,H9C), C15(H15A,H15B,H15C), C15A(H15D,H15E,
 H15F), C11(H11A,H11B,H11C), C9A(H9AA,H9AB,H9AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.38722(3) 0.75663(4) 0.32608(4) 0.0877(3) Uani 1 1 d . . . . .
P1 P 0.4009(2) 0.9356(3) 0.2618(3) 0.0964(16) Uani 1 1 d . . . . .
C2 C 0.3777(8) 0.4992(12) 0.4111(9) 0.077(5) Uani 1 1 d D . . . .
C1 C 0.3786(7) 0.5993(12) 0.3829(10) 0.084(5) Uani 1 1 d . . . . .
C7 C 0.4489(15) 0.2291(17) 0.5210(18) 0.114(13) Uani 0.732(18) 1 d D U P A 1
H7 H 0.491402 0.207899 0.554112 0.137 Uiso 0.732(18) 1 calc R U P A 1
C8 C 0.4460(12) 0.3437(14) 0.4920(13) 0.080(7) Uani 0.732(18) 1 d D U P A 1
H8 H 0.489024 0.397582 0.502426 0.096 Uiso 0.732(18) 1 calc R U P A 1
C3 C 0.381(3) 0.382(3) 0.448(3) 0.081(5) Uani 0.732(18) 1 d D U P A 1
C4 C 0.321(3) 0.294(3) 0.429(3) 0.096(7) Uani 0.732(18) 1 d D U P A 1
H4 H 0.278684 0.315532 0.396249 0.115 Uiso 0.732(18) 1 calc R U P A 1
C5 C 0.3241(13) 0.1763(15) 0.4588(14) 0.089(7) Uani 0.732(18) 1 d D U P A 1
H5 H 0.281483 0.121570 0.448773 0.107 Uiso 0.732(18) 1 calc R U P A 1
C6 C 0.3892(14) 0.1426(15) 0.5020(14) 0.095(8) Uani 0.732(18) 1 d D U P A 1
C10 C 0.4215(10) 0.9138(13) 0.1604(12) 0.121(6) Uani 1 1 d . . . . .
H10A H 0.431646 0.992903 0.137344 0.146 Uiso 1 1 calc R U . . .
H10B H 0.471534 0.865784 0.154890 0.146 Uiso 1 1 calc R U . . .
O1 O 0.3999(12) 0.0284(12) 0.5345(13) 0.144(9) Uani 0.732(18) 1 d D U P A 1
C12 C 0.3097(9) 1.0299(11) 0.2669(11) 0.121(6) Uani 1 1 d . . . . .
H12A H 0.264003 0.985776 0.243890 0.145 Uiso 1 1 calc R U . . .
H12B H 0.296046 1.042719 0.320215 0.145 Uiso 1 1 calc R U . . .
C13 C 0.3168(10) 1.1556(12) 0.2277(14) 0.185(10) Uani 1 1 d . . . . .
H13A H 0.326512 1.144318 0.174112 0.278 Uiso 1 1 calc R U . . .
H13B H 0.362024 1.200208 0.249656 0.278 Uiso 1 1 calc R U . . .
H13C H 0.266384 1.200326 0.234925 0.278 Uiso 1 1 calc R U . . .
C14 C 0.4880(10) 1.0260(13) 0.2936(13) 0.130(7) Uani 1 1 d D . . . .
H14A H 0.492211 1.097824 0.261533 0.155 Uiso 0.732(18) 1 calc R U P A 1
H14B H 0.477453 1.053375 0.345339 0.155 Uiso 0.732(18) 1 calc R U P A 1
H14C H 0.539124 0.981596 0.285350 0.155 Uiso 0.268(18) 1 calc R U P A 2
H14D H 0.490541 1.101731 0.265095 0.155 Uiso 0.268(18) 1 calc R U P A 2
C9 C 0.3432(16) -0.0624(18) 0.510(2) 0.159(15) Uani 0.732(18) 1 d D U P A 1
H9A H 0.337037 -0.058429 0.455886 0.238 Uiso 0.732(18) 1 calc R U P A 1
H9B H 0.290578 -0.048636 0.534160 0.238 Uiso 0.732(18) 1 calc R U P A 1
H9C H 0.363622 -0.141445 0.524484 0.238 Uiso 0.732(18) 1 calc R U P A 1
C15 C 0.5726(12) 0.957(2) 0.2920(16) 0.145(11) Uani 0.732(18) 1 d D . P A 1
H15A H 0.573930 0.897650 0.332313 0.217 Uiso 0.732(18) 1 calc R U P A 1
H15B H 0.616876 1.014230 0.298865 0.217 Uiso 0.732(18) 1 calc R U P A 1
H15C H 0.578950 0.916413 0.243758 0.217 Uiso 0.732(18) 1 calc R U P A 1
C15A C 0.476(4) 1.053(5) 0.381(2) 0.14(3) Uani 0.268(18) 1 d D . P A 2
H15D H 0.422635 1.026641 0.396938 0.216 Uiso 0.268(18) 1 calc R U P A 2
H15E H 0.481597 1.139622 0.389665 0.216 Uiso 0.268(18) 1 calc R U P A 2
H15F H 0.518029 1.010930 0.409606 0.216 Uiso 0.268(18) 1 calc R U P A 2
C11 C 0.3538(13) 0.8525(17) 0.1179(15) 0.203(11) Uani 1 1 d . . . . .
H11A H 0.374054 0.825397 0.069266 0.305 Uiso 1 1 calc R U . . .
H11B H 0.309090 0.908954 0.110258 0.305 Uiso 1 1 calc R U . . .
H11C H 0.334365 0.783652 0.146592 0.305 Uiso 1 1 calc R U . . .
C9A C 0.288(4) -0.028(4) 0.548(6) 0.16(3) Uani 0.268(18) 1 d D U P A 2
H9AA H 0.274078 -0.013484 0.495113 0.239 Uiso 0.268(18) 1 calc R U P A 2
H9AB H 0.238946 -0.026710 0.578072 0.239 Uiso 0.268(18) 1 calc R U P A 2
H9AC H 0.314827 -0.105645 0.552277 0.239 Uiso 0.268(18) 1 calc R U P A 2
O1A O 0.343(3) 0.066(3) 0.573(3) 0.143(16) Uani 0.268(18) 1 d D U P A 2
C7A C 0.413(4) 0.244(5) 0.543(5) 0.11(2) Uani 0.268(18) 1 d D U P A 2
H7A H 0.458727 0.211796 0.568496 0.129 Uiso 0.268(18) 1 calc R U P A 2
C8A C 0.417(3) 0.359(4) 0.513(3) 0.080(7) Uani 0.268(18) 1 d D U P A 2
H8A H 0.448174 0.419282 0.536691 0.096 Uiso 0.268(18) 1 calc R U P A 2
C3A C 0.373(7) 0.382(7) 0.447(8) 0.081(5) Uani 0.268(18) 1 d D U P A 2
C4A C 0.308(7) 0.303(8) 0.431(7) 0.096(7) Uani 0.268(18) 1 d D U P A 2
H4A H 0.275070 0.319618 0.388616 0.115 Uiso 0.268(18) 1 calc R U P A 2
C5A C 0.291(3) 0.201(4) 0.475(3) 0.089(7) Uani 0.268(18) 1 d D U P A 2
H5A H 0.245045 0.151960 0.464400 0.107 Uiso 0.268(18) 1 calc R U P A 2
C6A C 0.341(3) 0.175(3) 0.534(3) 0.098(14) Uani 0.268(18) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.272(4) . ?
Au1 C1 1.995(15) . ?
P1 C10 1.82(2) . ?
P1 C12 1.803(12) . ?
P1 C14 1.810(16) . ?
C2 C1 1.203(16) . ?
C2 C3 1.435(19) . ?
C2 C3A 1.43(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.355(17) . ?
C7 C6 1.39(2) . ?
C8 H8 0.9300 . ?
C8 C3 1.38(2) . ?
C3 C4 1.394(16) . ?
C4 H4 0.9300 . ?
C4 C5 1.39(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.35(2) . ?
C6 O1 1.386(18) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.48(2) . ?
O1 C9 1.418(16) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.544(18) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C14 H14D 0.9700 . ?
C14 C15 1.56(2) . ?
C14 C15A 1.57(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15A H15D 0.9600 . ?
C15A H15E 0.9600 . ?
C15A H15F 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C9A O1A 1.42(2) . ?
O1A C6A 1.37(2) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.36(2) . ?
C7A C6A 1.40(3) . ?
C8A H8A 0.9300 . ?
C8A C3A 1.38(3) . ?
C3A C4A 1.39(2) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.40(3) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.35(3) . ?

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 P1 178.4(4) . . ?
C10 P1 Au1 112.8(5) . . ?
C12 P1 Au1 113.0(5) . . ?
C12 P1 C10 105.8(8) . . ?
C12 P1 C14 107.9(8) . . ?
C14 P1 Au1 113.3(6) . . ?
C14 P1 C10 103.3(8) . . ?
C1 C2 C3 176.6(17) . . ?
C1 C2 C3A 177(8) . . ?
C2 C1 Au1 173.4(14) . . ?
C8 C7 H7 119.4 . . ?
C8 C7 C6 121.2(17) . . ?
C6 C7 H7 119.4 . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C3 121.4(14) . . ?
C3 C8 H8 119.3 . . ?
C8 C3 C2 123.4(16) . . ?
C8 C3 C4 116.5(18) . . ?
C4 C3 C2 119.4(15) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 C3 122.2(17) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.1(16) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C7 119.2(16) . . ?
C5 C6 O1 125.2(17) . . ?
O1 C6 C7 115.5(16) . . ?
P1 C10 H10A 108.7 . . ?
P1 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 P1 114.4(16) . . ?
C11 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
C6 O1 C9 115.4(17) . . ?
P1 C12 H12A 108.4 . . ?
P1 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
C13 C12 P1 115.3(10) . . ?
C13 C12 H12A 108.4 . . ?
C13 C12 H12B 108.4 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P1 C14 H14A 108.7 . . ?
P1 C14 H14B 108.7 . . ?
P1 C14 H14C 110.1 . . ?
P1 C14 H14D 110.1 . . ?
H14A C14 H14B 107.6 . . ?
H14C C14 H14D 108.4 . . ?
C15 C14 P1 114.2(13) . . ?
C15 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
C15A C14 P1 108(2) . . ?
C15A C14 H14C 110.1 . . ?
C15A C14 H14D 110.1 . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C15A H15D 109.5 . . ?
C14 C15A H15E 109.5 . . ?
C14 C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
O1A C9A H9AA 109.5 . . ?
O1A C9A H9AB 109.5 . . ?
O1A C9A H9AC 109.5 . . ?
C6A O1A C9A 117(3) . . ?
C8A C7A H7A 120.1 . . ?
C8A C7A C6A 120(3) . . ?
C6A C7A H7A 120.1 . . ?
C7A C8A H8A 120.9 . . ?
C7A C8A C3A 118(3) . . ?
C3A C8A H8A 120.9 . . ?
C8A C3A C2 121(4) . . ?
C8A C3A C4A 116(4) . . ?
C4A C3A C2 120(3) . . ?
C3A C4A H4A 118.6 . . ?
C3A C4A C5A 123(3) . . ?
C5A C4A H4A 118.6 . . ?
C4A C5A H5A 120.8 . . ?
C6A C5A C4A 118(2) . . ?
C6A C5A H5A 120.8 . . ?
O1A C6A C7A 114(3) . . ?
C5A C6A O1A 125(3) . . ?
C5A C6A C7A 118(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 P1 C10 C11 63.6(14) . . . . ?
Au1 P1 C12 C13 177.0(14) . . . . ?
Au1 P1 C14 C15 54.6(17) . . . . ?
Au1 P1 C14 C15A -59(3) . . . . ?
C2 C3 C4 C5 176(5) . . . . ?
C2 C3A C4A C5A -166(14) . . . . ?
C7 C8 C3 C2 -175(4) . . . . ?
C7 C8 C3 C4 -5(7) . . . . ?
C7 C6 O1 C9 -175(2) . . . . ?
C8 C7 C6 C5 -5(4) . . . . ?
C8 C7 C6 O1 179(2) . . . . ?
C8 C3 C4 C5 5(8) . . . . ?
C3 C4 C5 C6 -5(7) . . . . ?
C4 C5 C6 C7 5(5) . . . . ?
C4 C5 C6 O1 -180(4) . . . . ?
C5 C6 O1 C9 10(4) . . . . ?
C6 C7 C8 C3 5(5) . . . . ?
C10 P1 C12 C13 -59.0(17) . . . . ?
C10 P1 C14 C15 -67.8(16) . . . . ?
C10 P1 C14 C15A 179(3) . . . . ?
C12 P1 C10 C11 -60.5(14) . . . . ?
C12 P1 C14 C15 -179.6(15) . . . . ?
C12 P1 C14 C15A 67(3) . . . . ?
C14 P1 C10 C11 -173.7(13) . . . . ?
C14 P1 C12 C13 51.0(19) . . . . ?
C9A O1A C6A C7A -158(7) . . . . ?
C9A O1A C6A C5A 1(10) . . . . ?
C7A C8A C3A C2 -177(11) . . . . ?
C7A C8A C3A C4A 21(17) . . . . ?
C8A C7A C6A O1A -174(7) . . . . ?
C8A C7A C6A C5A 25(11) . . . . ?
C8A C3A C4A C5A -4(22) . . . . ?
C3A C4A C5A C6A -3(19) . . . . ?
C4A C5A C6A O1A -166(9) . . . . ?
C4A C5A C6A C7A -7(12) . . . . ?
C6A C7A C8A C3A -32(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.758
_oxdiff_exptl_absorpt_empirical_full_min 0.681


# start Validation Reply Form
_vrf_PLAT026_appr4_0p45GPa       
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        28% Check 
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 38 deg.
;
_vrf_PLAT029_appr4_0p45GPa       
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.723 Why?  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 38 deg.
;
_vrf_PLAT342_appr4_0p45GPa       
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02333 Ang.  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 38 deg.
;
_vrf_PLAT911_appr4_0p45GPa       
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        776 Report
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 38 deg.
;
_vrf_PLAT196_appr4_0p45GPa       
;
PROBLEM: No TEMP record and _measurement_temperature .NE.        293 Degree
RESPONSE: Temperature reported in line 130.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-pentane/dichloromethane'
####################################################################### 
# 
# 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_appr2_1p43GPa
_database_code_depnum_ccdc_archive 'CCDC 2370857'
loop_
_audit_author_name
_audit_author_address
'Roza Jastrzebska'
;University of Warsaw
Poland
;
_audit_update_record             
;
2024-07-24 deposited with the CCDC.	2025-01-09 downloaded from the CCDC.
;
_audit_creation_date             2024-05-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H22 Au O P'
_chemical_formula_sum            'C15 H22 Au O P'
_chemical_formula_weight         446.26
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C15 H22 O P Au'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0013 0.0009 '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'
O O 0.0058 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0671 0.0586 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -0.6570 6.0260 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P b 21 a'
_space_group_name_Hall           'P -2a -2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, y, -z'
'-x+1/2, y+1/2, z'
'-x, y+1/2, -z'

_cell_length_a                   17.0578(5)
_cell_length_b                   9.8693(2)
_cell_length_c                   16.7532(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2820.38(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12586
_cell_measurement_temperature    295.6(3)
_cell_measurement_theta_max      24.8810
_cell_measurement_theta_min      2.1010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.693
_exptl_absorpt_correction_T_max  0.60837
_exptl_absorpt_correction_T_min  0.60004
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.102
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1712
_exptl_crystal_preparation       
'Mounted in a Diamond-Anvil Cell using silicone oil as pressure medium.,Luminescent'
_exptl_crystal_pressure_history  
'Pressurized to 1.43 GPa and left to stabilize over ? hours.'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
High-pressure measurement at 1.43(5) GPa in a Merill-Basset Diamond Anvil Cell
with effective opening angle of 52 deg. and silicone oil used as a pressure medium.
Pressure determined by monitoring the shift of the ruby R1-fluorescence line.
;
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 0.914
_diffrn_reflns_Laue_measured_fraction_max 0.809
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            49031
_diffrn_reflns_point_group_measured_fraction_full 0.917
_diffrn_reflns_point_group_measured_fraction_max 0.789
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         27.011
_diffrn_reflns_theta_min         1.884
_diffrn_ambient_environment      'Diamond Anvil Cell filled with silicone oil'
_diffrn_ambient_pressure         1430000
_diffrn_ambient_temperature      295.6(3)
_diffrn_crystal_treatment        
'pressurized rapidly in silicone oil as a hydrostatic medium'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0128
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.914
_diffrn_measured_fraction_theta_max 0.809
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00   5.00   1.00   90.00    --  -25.00 114.00 -45.00   93
  2  ω    -37.00  29.00   1.00   90.00    --  -25.00 -39.00-167.00   66
  3  ω    -26.00  10.00   1.00   90.00    --  -25.00  67.00 -23.00   36
  4  ω    -14.00  18.00   1.00   90.00    --  -25.00 -97.00  35.00   32
  5  ω    -14.00  21.00   1.00   90.00    --  -25.00 -97.00-143.00   35
  6  ω      2.00  43.00   1.00   90.00    --  -25.00 -26.00   8.00   41
  7  ω    -97.00 -14.00   1.00   90.00    --  -25.00 135.00 123.00   83
  8  ω    -64.00  28.00   1.00   90.00    --  -25.00  53.00 162.00   92
  9  ω    -29.00  37.00   1.00   90.00    --   25.08  39.00 167.00   66
 10  ω    -20.00  60.00   1.00   90.00    --   25.08 -67.00  23.00   80
 11  ω    -12.00  14.00   1.00   90.00    --   25.08  97.00 143.00   26
 12  ω    -28.00  62.00   1.00   90.00    --   25.08 -39.00-167.00   90
 13  ω    -54.00  42.00   1.00   90.00    --   25.08  26.00  -8.00   96
 14  ω    -16.00  14.00   1.00   90.00    --   25.08  97.00 -35.00   30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 
'Diamond Anvil Cell, effective opening angle 52 deg.'
_diffrn_orient_matrix_axis[1]    matrixX
_diffrn_orient_matrix_axis[2]    matrixY
_diffrn_orient_matrix_axis[3]    matrixZ
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0199546000
_diffrn_orient_matrix_UB_12      0.0264404000
_diffrn_orient_matrix_UB_13      -0.0032323000
_diffrn_orient_matrix_UB_21      -0.0167437000
_diffrn_orient_matrix_UB_22      -0.0148906000
_diffrn_orient_matrix_UB_23      -0.0416725000
_diffrn_orient_matrix_UB_31      -0.0199087000
_diffrn_orient_matrix_UB_32      -0.0139638000
_diffrn_orient_matrix_UB_33      0.0382778000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.56087
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Ag) X-ray Source'
_reflns_Friedel_coverage         0.860
_reflns_Friedel_fraction_full    0.919
_reflns_Friedel_fraction_max     0.766
_reflns_number_gt                6704
_reflns_number_total             9888
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.065
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.169
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.483(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         9888
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0381
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0162P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0571
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.517(17)
 0.483(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C30(H30A,H30B), C32(H32A,H32B), C12(H12A,H12B), C14(H14A,
 H14B), C34(H34A,H34B)
3.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C24(H24), C28(H28), C25(H25), C7(H7), C8(H8), C4(H4), C5(H5)
3.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C31(H31A,H31B,H31C), C9(H9A,H9B,H9C), C35(H35A,H35B,
 H35C), C33(H33A,H33B,H33C), C15(H15A,H15B,H15C), C13(H13A,H13B,H13C), C29(H29A,
 H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au2 Au 0.63356(2) -0.00784(2) 0.42057(2) 0.02920(9) Uani 1 1 d . . . . .
Au1 Au 0.37738(2) 0.70721(2) 0.07756(2) 0.02893(8) Uani 1 1 d . . . . .
P1 P 0.37745(11) 0.9029(4) 0.00492(16) 0.0238(8) Uani 1 1 d . . . . .
P2 P 0.62832(11) -0.1975(4) 0.49748(16) 0.0249(8) Uani 1 1 d . . . . .
C23 C 0.6352(4) 0.4171(11) 0.3034(7) 0.026(2) Uani 1 1 d . . . . .
C21 C 0.6346(5) 0.1714(12) 0.3646(7) 0.032(3) Uani 1 1 d . . . . .
C26 C 0.6362(5) 0.6725(9) 0.2333(6) 0.029(2) Uani 1 1 d . . . . .
C22 C 0.6346(5) 0.2850(12) 0.3385(7) 0.029(3) Uani 1 1 d . . . . .
O2 O 0.6425(4) 0.7952(8) 0.1969(5) 0.046(2) Uani 1 1 d . . . . .
C1 C 0.3790(5) 0.5273(12) 0.1317(8) 0.035(3) Uani 1 1 d . . . . .
C2 C 0.3784(5) 0.4154(13) 0.1580(7) 0.032(3) Uani 1 1 d . . . . .
C27 C 0.5668(4) 0.6215(8) 0.2627(5) 0.0265(19) Uani 1 1 d . . . . .
H27 H 0.520640 0.671224 0.258629 0.032 Uiso 1 1 calc R U . . .
C24 C 0.7049(4) 0.4731(8) 0.2748(5) 0.0290(18) Uani 1 1 d . . . . .
H24 H 0.751506 0.424798 0.278976 0.035 Uiso 1 1 calc R U . . .
C28 C 0.5668(4) 0.4932(9) 0.2987(5) 0.0287(17) Uani 1 1 d . . . . .
H28 H 0.520514 0.458574 0.319782 0.034 Uiso 1 1 calc R U . . .
C25 C 0.7046(4) 0.5993(7) 0.2404(6) 0.032(2) Uani 1 1 d . . . . .
H25 H 0.751352 0.635966 0.221613 0.038 Uiso 1 1 calc R U . . .
C7 C 0.4495(5) 0.1118(8) 0.2709(6) 0.035(2) Uani 1 1 d . . . . .
H7 H 0.493183 0.086820 0.300643 0.042 Uiso 1 1 calc R U . . .
C8 C 0.4458(4) 0.2365(7) 0.2368(6) 0.031(2) Uani 1 1 d . . . . .
H8 H 0.487824 0.295668 0.243046 0.037 Uiso 1 1 calc R U . . .
C3 C 0.3801(4) 0.2787(11) 0.1920(7) 0.026(2) Uani 1 1 d . . . . .
C10 C 0.4046(4) 0.8686(6) -0.0977(5) 0.0280(19) Uani 1 1 d . . . . .
H10A H 0.381126 0.936822 -0.131812 0.034 Uiso 1 1 calc R U . . .
H10B H 0.461037 0.875895 -0.102836 0.034 Uiso 1 1 calc R U . . .
C11 C 0.3788(5) 0.7281(9) -0.1265(7) 0.040(2) Uani 1 1 d . . . . .
H11A H 0.394214 0.716125 -0.181124 0.060 Uiso 1 1 calc R U . . .
H11B H 0.322840 0.720437 -0.122230 0.060 Uiso 1 1 calc R U . . .
H11C H 0.403165 0.659789 -0.094108 0.060 Uiso 1 1 calc R U . . .
C31 C 0.6635(5) -0.0367(8) 0.6296(6) 0.039(2) Uani 1 1 d . . . . .
H31A H 0.679938 0.034304 0.594200 0.059 Uiso 1 1 calc R U . . .
H31B H 0.691754 -0.029819 0.678962 0.059 Uiso 1 1 calc R U . . .
H31C H 0.608314 -0.028378 0.639746 0.059 Uiso 1 1 calc R U . . .
C30 C 0.6801(4) -0.1738(7) 0.5912(5) 0.033(2) Uani 1 1 d . . . . .
H30A H 0.664930 -0.245091 0.627950 0.040 Uiso 1 1 calc R U . . .
H30B H 0.736000 -0.182050 0.581709 0.040 Uiso 1 1 calc R U . . .
O1 O 0.3981(4) -0.1017(8) 0.2996(5) 0.057(2) Uani 1 1 d . . . . .
C4 C 0.3198(4) 0.1861(7) 0.1837(5) 0.0283(18) Uani 1 1 d . . . . .
H4 H 0.275596 0.210942 0.154742 0.034 Uiso 1 1 calc R U . . .
C32 C 0.6688(5) -0.3502(7) 0.4560(5) 0.036(2) Uani 1 1 d . . . . .
H32A H 0.646183 -0.364209 0.403505 0.043 Uiso 1 1 calc R U . . .
H32B H 0.724777 -0.337627 0.449040 0.043 Uiso 1 1 calc R U . . .
C12 C 0.2831(4) 0.9881(10) -0.0005(5) 0.035(2) Uani 1 1 d . . . . .
H12A H 0.267577 1.014734 0.052902 0.042 Uiso 1 1 calc R U . . .
H12B H 0.288985 1.069946 -0.031980 0.042 Uiso 1 1 calc R U . . .
C14 C 0.4472(4) 1.0329(6) 0.0365(5) 0.0290(19) Uani 1 1 d . . . . .
H14A H 0.441026 1.048144 0.093352 0.035 Uiso 1 1 calc R U . . .
H14B H 0.500006 0.999568 0.027658 0.035 Uiso 1 1 calc R U . . .
C9 C 0.3470(5) -0.2068(8) 0.2831(6) 0.047(3) Uani 1 1 d . . . . .
H9A H 0.347647 -0.225422 0.226860 0.071 Uiso 1 1 calc R U . . .
H9B H 0.294975 -0.181793 0.299107 0.071 Uiso 1 1 calc R U . . .
H9C H 0.363049 -0.286291 0.311857 0.071 Uiso 1 1 calc R U . . .
C35 C 0.4765(4) -0.2647(8) 0.4535(5) 0.037(2) Uani 1 1 d . . . . .
H35A H 0.479116 -0.190522 0.416579 0.056 Uiso 1 1 calc R U . . .
H35B H 0.423331 -0.276709 0.470912 0.056 Uiso 1 1 calc R U . . .
H35C H 0.494386 -0.345990 0.427826 0.056 Uiso 1 1 calc R U . . .
C34 C 0.5280(4) -0.2348(8) 0.5248(6) 0.0324(19) Uani 1 1 d . . . . .
H34A H 0.527420 -0.312251 0.560449 0.039 Uiso 1 1 calc R U . . .
H34B H 0.506465 -0.158052 0.553644 0.039 Uiso 1 1 calc R U . . .
C6 C 0.3882(5) 0.0227(10) 0.2613(7) 0.032(2) Uani 1 1 d . . . . .
C5 C 0.3229(5) 0.0581(8) 0.2170(6) 0.031(2) Uani 1 1 d . . . . .
H5 H 0.281914 -0.002912 0.209767 0.037 Uiso 1 1 calc R U . . .
C33 C 0.6556(5) -0.4770(8) 0.5053(6) 0.048(3) Uani 1 1 d . . . . .
H33A H 0.677622 -0.553638 0.478156 0.071 Uiso 1 1 calc R U . . .
H33B H 0.600326 -0.490808 0.512685 0.071 Uiso 1 1 calc R U . . .
H33C H 0.680368 -0.466697 0.556419 0.071 Uiso 1 1 calc R U . . .
C15 C 0.4376(5) 1.1669(8) -0.0068(6) 0.043(3) Uani 1 1 d . . . . .
H15A H 0.439739 1.151814 -0.063370 0.065 Uiso 1 1 calc R U . . .
H15B H 0.479089 1.227232 0.008583 0.065 Uiso 1 1 calc R U . . .
H15C H 0.388001 1.206289 0.006996 0.065 Uiso 1 1 calc R U . . .
C13 C 0.2197(5) 0.9040(7) -0.0361(6) 0.042(2) Uani 1 1 d . . . . .
H13A H 0.228675 0.894256 -0.092358 0.063 Uiso 1 1 calc R U . . .
H13B H 0.170039 0.947299 -0.027431 0.063 Uiso 1 1 calc R U . . .
H13C H 0.219505 0.816226 -0.011388 0.063 Uiso 1 1 calc R U . . .
C29 C 0.5764(6) 0.8835(8) 0.2002(6) 0.058(3) Uani 1 1 d . . . . .
H29A H 0.534500 0.846203 0.168841 0.086 Uiso 1 1 calc R U . . .
H29B H 0.590646 0.970678 0.179380 0.086 Uiso 1 1 calc R U . . .
H29C H 0.559480 0.892978 0.254573 0.086 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
Au2 P2 2.274(4) . ?
Au2 C21 2.002(12) . ?
Au1 P1 2.283(4) . ?
Au1 C1 1.994(12) . ?
P1 C10 1.812(8) . ?
P1 C12 1.817(7) . ?
P1 C14 1.828(7) . ?
P2 C30 1.816(8) . ?
P2 C32 1.797(8) . ?
P2 C34 1.809(7) . ?
C23 C22 1.430(17) . ?
C23 C24 1.395(10) . ?
C23 C28 1.389(11) . ?
C21 C22 1.204(16) . ?
C26 O2 1.359(12) . ?
C26 C27 1.378(11) . ?
C26 C25 1.378(11) . ?
O2 C29 1.427(11) . ?
C1 C2 1.189(17) . ?
C2 C3 1.465(18) . ?
C27 H27 0.9300 . ?
C27 C28 1.403(12) . ?
C24 H24 0.9300 . ?
C24 C25 1.372(10) . ?
C28 H28 0.9300 . ?
C25 H25 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.358(11) . ?
C7 C6 1.375(11) . ?
C8 H8 0.9300 . ?
C8 C3 1.412(12) . ?
C3 C4 1.382(12) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.532(11) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C30 1.525(10) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
O1 C9 1.382(11) . ?
O1 C6 1.396(13) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(11) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.517(11) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.488(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.517(10) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 C34 1.512(10) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C6 C5 1.384(12) . ?
C5 H5 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

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
C21 Au2 P2 173.1(3) . . ?
C1 Au1 P1 174.8(4) . . ?
C10 P1 Au1 110.3(3) . . ?
C10 P1 C12 105.4(4) . . ?
C10 P1 C14 103.9(4) . . ?
C12 P1 Au1 114.7(3) . . ?
C12 P1 C14 105.4(4) . . ?
C14 P1 Au1 116.1(3) . . ?
C30 P2 Au2 111.4(3) . . ?
C32 P2 Au2 117.1(3) . . ?
C32 P2 C30 104.8(4) . . ?
C32 P2 C34 106.9(4) . . ?
C34 P2 Au2 110.4(3) . . ?
C34 P2 C30 105.5(4) . . ?
C24 C23 C22 120.6(8) . . ?
C28 C23 C22 120.6(8) . . ?
C28 C23 C24 118.8(9) . . ?
C22 C21 Au2 173.4(11) . . ?
O2 C26 C27 123.6(8) . . ?
O2 C26 C25 116.0(8) . . ?
C25 C26 C27 120.4(9) . . ?
C21 C22 C23 177.0(13) . . ?
C26 O2 C29 117.7(7) . . ?
C2 C1 Au1 174.6(12) . . ?
C1 C2 C3 178.1(12) . . ?
C26 C27 H27 120.6 . . ?
C26 C27 C28 118.9(7) . . ?
C28 C27 H27 120.6 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.1(8) . . ?
C25 C24 H24 120.0 . . ?
C23 C28 C27 120.8(7) . . ?
C23 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C26 C25 H25 119.5 . . ?
C24 C25 C26 121.0(7) . . ?
C24 C25 H25 119.5 . . ?
C8 C7 H7 120.1 . . ?
C8 C7 C6 119.7(8) . . ?
C6 C7 H7 120.1 . . ?
C7 C8 H8 119.1 . . ?
C7 C8 C3 121.8(8) . . ?
C3 C8 H8 119.1 . . ?
C8 C3 C2 119.6(8) . . ?
C4 C3 C2 123.7(8) . . ?
C4 C3 C8 116.7(9) . . ?
P1 C10 H10A 108.9 . . ?
P1 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 P1 113.3(6) . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
P2 C30 H30A 109.0 . . ?
P2 C30 H30B 109.0 . . ?
C31 C30 P2 112.9(6) . . ?
C31 C30 H30A 109.0 . . ?
C31 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C9 O1 C6 119.5(7) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 C3 122.4(8) . . ?
C5 C4 H4 118.8 . . ?
P2 C32 H32A 108.5 . . ?
P2 C32 H32B 108.5 . . ?
H32A C32 H32B 107.5 . . ?
C33 C32 P2 115.1(6) . . ?
C33 C32 H32A 108.5 . . ?
C33 C32 H32B 108.5 . . ?
P1 C12 H12A 108.8 . . ?
P1 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 P1 114.0(7) . . ?
C13 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
P1 C14 H14A 108.8 . . ?
P1 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 P1 113.8(6) . . ?
C15 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
P2 C34 H34A 109.0 . . ?
P2 C34 H34B 109.0 . . ?
C35 C34 P2 112.9(6) . . ?
C35 C34 H34A 109.0 . . ?
C35 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
C7 C6 O1 114.7(8) . . ?
C7 C6 C5 120.9(9) . . ?
C5 C6 O1 124.5(8) . . ?
C4 C5 C6 118.5(7) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O2 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
O2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au2 P2 C30 C31 43.2(7) . . . . ?
Au2 P2 C32 C33 -173.3(5) . . . . ?
Au2 P2 C34 C35 62.5(6) . . . . ?
Au1 P1 C10 C11 31.5(6) . . . . ?
Au1 P1 C12 C13 -59.0(7) . . . . ?
Au1 P1 C14 C15 -172.6(5) . . . . ?
C23 C24 C25 C26 -0.2(13) . . . . ?
C26 C27 C28 C23 -1.4(12) . . . . ?
C22 C23 C24 C25 179.3(10) . . . . ?
C22 C23 C28 C27 -178.5(10) . . . . ?
O2 C26 C27 C28 179.6(9) . . . . ?
O2 C26 C25 C24 -178.8(9) . . . . ?
C2 C3 C4 C5 -179.5(10) . . . . ?
C27 C26 O2 C29 9.7(15) . . . . ?
C27 C26 C25 C24 1.7(15) . . . . ?
C24 C23 C28 C27 2.8(13) . . . . ?
C28 C23 C24 C25 -2.1(14) . . . . ?
C25 C26 O2 C29 -169.8(9) . . . . ?
C25 C26 C27 C28 -0.9(14) . . . . ?
C7 C8 C3 C2 178.6(10) . . . . ?
C7 C8 C3 C4 -0.8(14) . . . . ?
C7 C6 C5 C4 -1.2(15) . . . . ?
C8 C7 C6 O1 -179.4(9) . . . . ?
C8 C7 C6 C5 0.2(15) . . . . ?
C8 C3 C4 C5 -0.2(13) . . . . ?
C3 C4 C5 C6 1.1(14) . . . . ?
C10 P1 C12 C13 62.6(8) . . . . ?
C10 P1 C14 C15 66.1(7) . . . . ?
C30 P2 C32 C33 62.8(7) . . . . ?
C30 P2 C34 C35 -177.1(5) . . . . ?
O1 C6 C5 C4 178.4(9) . . . . ?
C32 P2 C30 C31 170.7(6) . . . . ?
C32 P2 C34 C35 -65.9(6) . . . . ?
C12 P1 C10 C11 -92.8(6) . . . . ?
C12 P1 C14 C15 -44.4(7) . . . . ?
C14 P1 C10 C11 156.5(6) . . . . ?
C14 P1 C12 C13 172.1(7) . . . . ?
C9 O1 C6 C7 -169.0(9) . . . . ?
C9 O1 C6 C5 11.4(16) . . . . ?
C34 P2 C30 C31 -76.6(7) . . . . ?
C34 P2 C32 C33 -48.9(8) . . . . ?
C6 C7 C8 C3 0.8(15) . . . . ?

loop_
_axis.id
_axis.type
_axis.equipment
_axis.parity
_axis.depends_on
_axis.zero
_axis.vector[1]
_axis.vector[2]
_axis.vector[3]
source . source . . . 0.99999993 0.00000000 0.00037559
omega rotation goniometer -1 . 0.36226000 0.00000000 0.00000000 1.00000000
kappa rotation goniometer -1 omega -0.01457000 -0.76608180 0.00000000
0.64274309
phi rotation goniometer -1 kappa . 0.00014120 0.00000000 0.99999999
theta rotation goniometer -1 . 0.42200000 0.00000000 0.00000000 1.00000000
matrixX general general . phi . 1.00000000 0.00000000 0.00000000
matrixY general general . phi . 0.00000000 1.00000000 0.00000000
matrixZ general general . phi . 0.00000000 0.00000000 1.00000000
dacX translation general . phi . 0.00000000 1.00000000 0.00000000
dacY translation general . phi . -1.00000000 0.00000000 0.00000000
dacZ translation general . phi . 0.00000000 0.00000000 1.00000000

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.597
_oxdiff_exptl_absorpt_empirical_full_min 0.837
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.517(17)
2 0.483(17)

# start Validation Reply Form
_vrf_PLAT029_appr2_1p43GPa       
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.914 Why?  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 52 deg.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-pentane/dichloromethane'
####################################################################### 
# 
# 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_appr6_2p31GPa
_database_code_depnum_ccdc_archive 'CCDC 2370884'
loop_
_audit_author_name
_audit_author_address
'Roza Jastrzebska'
;University of Warsaw
Poland
;
_audit_update_record             
;
2024-07-24 deposited with the CCDC.	2025-01-09 downloaded from the CCDC.
;
_audit_creation_date             2023-05-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H22 Au O P'
_chemical_formula_sum            'C15 H22 Au O P'
_chemical_formula_weight         446.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C15 H22 O P Au'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0013 0.0009 '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'
O O 0.0058 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0671 0.0586 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -0.6570 6.0260 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-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                   16.9137(6)
_cell_length_b                   9.8518(5)
_cell_length_c                   16.3267(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2720.5(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4031
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.1560
_cell_measurement_theta_min      1.8870
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.902
_exptl_absorpt_correction_T_max  0.59658
_exptl_absorpt_correction_T_min  0.58798
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.179
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1712
_exptl_crystal_preparation       
'Mounted in a Diamond-Anvil Cell using n-pentane/i-pentane 1:1 mixture as pressure medium.,Luminescent'
_exptl_crystal_pressure_history  
'Pressurized to 2.31 GPa and left to stabilize over ? hours.'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
High-pressure measurement at 2.31(5) GPa in a Merill-Basset Diamond Anvil Cell
with effective opening angle of 38 deg. and n-pentane/i-pentane 1:1 mixture used as a pressure medium.
Pressure determined by monitoring the shift of the ruby R1-fluorescence line.
;
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_unetI/netI     0.0774
_diffrn_reflns_Laue_measured_fraction_full 0.700
_diffrn_reflns_Laue_measured_fraction_max 0.572
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13822
_diffrn_reflns_point_group_measured_fraction_full 0.700
_diffrn_reflns_point_group_measured_fraction_max 0.572
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         25.622
_diffrn_reflns_theta_min         1.900
_diffrn_ambient_environment      
'Diamond Anvil Cell filled with n-pentane/i-pentane 1:1 mixture'
_diffrn_ambient_pressure         2310000
_diffrn_ambient_temperature      293(2)
_diffrn_crystal_treatment        
'pressurized rapidly in n-pentane/i-pentane 1:1 mixture as a hydrostatic medium'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0128
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.700
_diffrn_measured_fraction_theta_max 0.572
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00 -18.00   1.00  150.00    --   22.11 135.00 -57.00   36
  2  ω    -75.00  -6.00   1.00  150.00    --  -22.19  97.00 143.00   69
  3  ω    -60.00   5.00   1.00  150.00    --  -22.19  67.00 -23.00   65
  4  ω    -16.00  33.00   1.00  150.00    --  -22.19 -38.00-180.00   49
  5  ω    -97.00 -26.00   1.00  150.00    --  -22.19 135.00 -57.00   71
  6  ω    -38.00  -9.00   1.00  150.00    --  -22.19  77.00 -30.00   29
  7  ω    -56.00 -25.00   1.00  150.00    --  -22.19  38.00-180.00   31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 
'Diamond Anvil Cell, effective opening angle 38 deg.'
_diffrn_orient_matrix_axis[1]    matrixX
_diffrn_orient_matrix_axis[2]    matrixY
_diffrn_orient_matrix_axis[3]    matrixZ
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0031586141
_diffrn_orient_matrix_UB_12      -0.0326779714
_diffrn_orient_matrix_UB_13      -0.0278252837
_diffrn_orient_matrix_UB_21      -0.0329219837
_diffrn_orient_matrix_UB_22      0.0041574214
_diffrn_orient_matrix_UB_23      0.0022131378
_diffrn_orient_matrix_UB_31      0.0007334630
_diffrn_orient_matrix_UB_32      0.0462661401
_diffrn_orient_matrix_UB_33      -0.0198445437
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.56087
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Ag) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1903
_reflns_number_total             2984
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.094
_refine_diff_density_min         -2.572
_refine_diff_density_rms         0.269
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2984
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1346
_refine_ls_R_factor_gt           0.0830
_refine_ls_restrained_S_all      1.177
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+138.6905P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1640
_refine_ls_wR_factor_ref         0.1808
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B), C14(H14A,H14B)
3.b Me refined with riding coordinates:
 C11(H11A,H11B,H11C)
3.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C4(H4), C5(H5)
3.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C13(H13A,H13B,H13C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.38310(4) 0.87081(6) 0.34272(5) 0.0297(2) Uani 1 1 d . . . . .
P1 P 0.3764(3) 1.0629(4) 0.2656(3) 0.0246(11) Uani 1 1 d . . . . .
O1 O 0.3356(7) 0.0592(14) 0.5539(11) 0.042(4) Uani 1 1 d . . . . .
C6 C 0.3558(11) 0.1812(19) 0.5175(15) 0.040(6) Uani 1 1 d . . . . .
C3 C 0.3743(9) 0.4349(18) 0.4505(13) 0.028(4) Uani 1 1 d . . . . .
C10 C 0.3927(9) 1.0238(18) 0.1584(15) 0.036(5) Uani 1 1 d . . . . .
H10A H 0.360066 1.083870 0.125627 0.043 Uiso 1 1 calc R U . . .
H10B H 0.447439 1.043053 0.145223 0.043 Uiso 1 1 calc R U . . .
C8 C 0.4402(10) 0.3605(18) 0.4738(14) 0.032(5) Uani 1 1 d . . . . .
H8 H 0.490795 0.395317 0.466193 0.038 Uiso 1 1 calc R U . . .
C2 C 0.3853(11) 0.5722(18) 0.4173(14) 0.035(5) Uani 1 1 d . . . . .
C12 C 0.2817(10) 1.149(2) 0.2718(17) 0.042(6) Uani 1 1 d . . . . .
H12A H 0.271127 1.174036 0.328224 0.050 Uiso 1 1 calc R U . . .
H12B H 0.283685 1.231944 0.239587 0.050 Uiso 1 1 calc R U . . .
C7 C 0.4297(9) 0.2341(18) 0.5083(13) 0.028(4) Uani 1 1 d . . . . .
H7 H 0.473398 0.184494 0.525465 0.033 Uiso 1 1 calc R U . . .
C15 C 0.4393(11) 1.324(2) 0.2472(17) 0.046(6) Uani 1 1 d . . . . .
H15A H 0.432066 1.310838 0.189413 0.068 Uiso 1 1 calc R U . . .
H15B H 0.484592 1.380579 0.256404 0.068 Uiso 1 1 calc R U . . .
H15C H 0.393172 1.366638 0.269803 0.068 Uiso 1 1 calc R U . . .
C14 C 0.4516(11) 1.191(2) 0.2873(15) 0.040(5) Uani 1 1 d . . . . .
H14A H 0.453838 1.204696 0.346053 0.048 Uiso 1 1 calc R U . . .
H14B H 0.502603 1.155402 0.270267 0.048 Uiso 1 1 calc R U . . .
C4 C 0.3013(10) 0.386(2) 0.4589(15) 0.037(5) Uani 1 1 d . . . . .
H4 H 0.258099 0.436783 0.441120 0.044 Uiso 1 1 calc R U . . .
C1 C 0.3890(10) 0.6866(19) 0.3948(14) 0.032(5) Uani 1 1 d . . . . .
C13 C 0.2157(11) 1.059(3) 0.2403(19) 0.053(7) Uani 1 1 d . . . . .
H13A H 0.229704 1.024386 0.187382 0.079 Uiso 1 1 calc R U . . .
H13B H 0.167893 1.111240 0.236091 0.079 Uiso 1 1 calc R U . . .
H13C H 0.207783 0.985173 0.277626 0.079 Uiso 1 1 calc R U . . .
C5 C 0.2897(9) 0.2554(19) 0.4954(14) 0.031(5) Uani 1 1 d . . . . .
H5 H 0.239163 0.221249 0.504073 0.037 Uiso 1 1 calc R U . . .
C9 C 0.3968(13) -0.036(2) 0.5623(18) 0.050(7) Uani 1 1 d . . . . .
H9A H 0.429562 -0.034089 0.514375 0.075 Uiso 1 1 calc R U . . .
H9B H 0.374569 -0.124961 0.568848 0.075 Uiso 1 1 calc R U . . .
H9C H 0.428000 -0.013851 0.609601 0.075 Uiso 1 1 calc R U . . .
C11 C 0.3755(16) 0.885(3) 0.1350(19) 0.073(8) Uani 1 1 d . U . . .
H11A H 0.385672 0.873154 0.077608 0.110 Uiso 1 1 calc R U . . .
H11B H 0.408525 0.824100 0.165829 0.110 Uiso 1 1 calc R U . . .
H11C H 0.320981 0.864997 0.146194 0.110 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 2.275(4) . ?
Au1 C1 2.007(18) . ?
P1 C10 1.81(3) . ?
P1 C12 1.817(18) . ?
P1 C14 1.825(19) . ?
O1 C6 1.38(2) . ?
O1 C9 1.40(2) . ?
C6 C7 1.36(2) . ?
C6 C5 1.38(2) . ?
C3 C8 1.39(2) . ?
C3 C2 1.47(3) . ?
C3 C4 1.33(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.45(3) . ?
C8 H8 0.9300 . ?
C8 C7 1.38(3) . ?
C2 C1 1.19(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.51(3) . ?
C7 H7 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C14 1.48(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C4 H4 0.9300 . ?
C4 C5 1.43(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C5 H5 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?

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 P1 171.5(7) . . ?
C10 P1 Au1 110.5(6) . . ?
C10 P1 C12 106.6(10) . . ?
C10 P1 C14 103.2(10) . . ?
C12 P1 Au1 113.7(8) . . ?
C12 P1 C14 106.3(9) . . ?
C14 P1 Au1 115.6(8) . . ?
C6 O1 C9 116.1(15) . . ?
C7 C6 O1 127.3(17) . . ?
C7 C6 C5 120.7(17) . . ?
C5 C6 O1 111.8(16) . . ?
C8 C3 C2 119.1(15) . . ?
C4 C3 C8 121.8(17) . . ?
C4 C3 C2 119.1(16) . . ?
P1 C10 H10A 108.5 . . ?
P1 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
C11 C10 P1 115.1(16) . . ?
C11 C10 H10A 108.5 . . ?
C11 C10 H10B 108.5 . . ?
C3 C8 H8 120.5 . . ?
C7 C8 C3 119.0(15) . . ?
C7 C8 H8 120.5 . . ?
C1 C2 C3 174(2) . . ?
P1 C12 H12A 109.5 . . ?
P1 C12 H12B 109.5 . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 P1 110.9(15) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C6 C7 C8 120.7(16) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
P1 C14 H14A 108.4 . . ?
P1 C14 H14B 108.4 . . ?
C15 C14 P1 115.3(15) . . ?
C15 C14 H14A 108.4 . . ?
C15 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.5(16) . . ?
C5 C4 H4 120.3 . . ?
C2 C1 Au1 171(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C5 C4 118.3(15) . . ?
C6 C5 H5 120.9 . . ?
C4 C5 H5 120.9 . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 P1 C10 C11 23.5(18) . . . . ?
Au1 P1 C12 C13 -62(2) . . . . ?
Au1 P1 C14 C15 -170.2(15) . . . . ?
O1 C6 C7 C8 -177(2) . . . . ?
O1 C6 C5 C4 178(2) . . . . ?
C3 C8 C7 C6 2(3) . . . . ?
C3 C4 C5 C6 -3(4) . . . . ?
C10 P1 C12 C13 60(2) . . . . ?
C10 P1 C14 C15 69.1(19) . . . . ?
C8 C3 C4 C5 2(4) . . . . ?
C2 C3 C8 C7 177(2) . . . . ?
C2 C3 C4 C5 -177(2) . . . . ?
C12 P1 C10 C11 -100.6(18) . . . . ?
C12 P1 C14 C15 -43(2) . . . . ?
C7 C6 C5 C4 3(4) . . . . ?
C14 P1 C10 C11 147.7(18) . . . . ?
C14 P1 C12 C13 170.0(19) . . . . ?
C4 C3 C8 C7 -2(3) . . . . ?
C5 C6 C7 C8 -3(4) . . . . ?
C9 O1 C6 C7 -19(4) . . . . ?
C9 O1 C6 C5 167(2) . . . . ?

loop_
_axis.id
_axis.type
_axis.equipment
_axis.parity
_axis.depends_on
_axis.zero
_axis.vector[1]
_axis.vector[2]
_axis.vector[3]
source . source . . . 0.99999995 0.00000000 0.00030037
omega rotation goniometer -1 . 0.33691000 0.00000000 0.00000000 1.00000000
kappa rotation goniometer -1 omega 0.00043000 -0.76615415 0.00000000 0.64265684
phi rotation goniometer -1 kappa . 0.00004800 0.00000000 1.00000000
theta rotation goniometer -1 . 0.40100000 0.00000000 0.00000000 1.00000000
matrixX general general . phi . 1.00000000 0.00000000 0.00000000
matrixY general general . phi . 0.00000000 1.00000000 0.00000000
matrixZ general general . phi . 0.00000000 0.00000000 1.00000000
dacX translation general . phi . 0.00000000 1.00000000 0.00000000
dacY translation general . phi . -1.00000000 0.00000000 0.00000000
dacZ translation general . phi . 0.00000000 0.00000000 1.00000000

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.185
_oxdiff_exptl_absorpt_empirical_full_min 0.853

# start Validation Reply Form
_vrf_PLAT029_appr6_2p31GPa       
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.700 Why?  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 38 deg.
;
_vrf_PLAT342_appr6_2p31GPa       
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02727 Ang.  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 38 deg.
;
_vrf_PLAT911_appr6_2p31GPa       
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        731 Report
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 38 deg.
;
_vrf_PLAT971_appr6_2p31GPa       
;
PROBLEM: Check Calcd Resid. Dens.  0.83Ang From Au1             3.21 eA-3  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 38 deg.
;
_vrf_PLAT972_appr6_2p31GPa       
;
PROBLEM: Check Calcd Resid. Dens.  0.79Ang From C11            -2.64 eA-3  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 38 deg.
;
_vrf_PLAT973_appr6_2p31GPa       
;
PROBLEM: Check Calcd Positive Resid. Density on       Au1       1.76 eA-3  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 38 deg.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-pentane/dichloromethane'
####################################################################### 
# 
# 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_appr6_2p59GPa
_database_code_depnum_ccdc_archive 'CCDC 2370882'
loop_
_audit_author_name
_audit_author_address
'Roza Jastrzebska'
;University of Warsaw
Poland
;
_audit_update_record             
;
2024-07-24 deposited with the CCDC.	2025-01-09 downloaded from the CCDC.
;
_audit_creation_date             2023-05-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H22 Au O P'
_chemical_formula_sum            'C15 H22 Au O P'
_chemical_formula_weight         446.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C15 H22 O P Au'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0013 0.0009 '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'
O O 0.0058 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0671 0.0586 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -0.6570 6.0260 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-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                   16.7686(6)
_cell_length_b                   9.8173(2)
_cell_length_c                   16.1828(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2664.1(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3467
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.1170
_cell_measurement_theta_min      1.9110
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.027
_exptl_absorpt_correction_T_max  0.58955
_exptl_absorpt_correction_T_min  0.58080
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.225
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1712
_exptl_crystal_preparation       
'Mounted in a Diamond-Anvil Cell using n-pentane/i-pentane 1:1 mixture as pressure medium.,Luminescent'
_exptl_crystal_pressure_history  
'Pressurized to 2.59 GPa and left to stabilize over ? hours.'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
High-pressure measurement at 2.59(5) GPa in a Merill-Basset Diamond Anvil Cell
with effective opening angle of 37 deg. and n-pentane/i-pentane 1:1 mixture used as a pressure medium.
Pressure determined by monitoring the shift of the ruby R1-fluorescence line.
;
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1009
_diffrn_reflns_av_unetI/netI     0.0924
_diffrn_reflns_Laue_measured_fraction_full 0.639
_diffrn_reflns_Laue_measured_fraction_max 0.532
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11137
_diffrn_reflns_point_group_measured_fraction_full 0.639
_diffrn_reflns_point_group_measured_fraction_max 0.532
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         25.688
_diffrn_reflns_theta_min         1.917
_diffrn_ambient_environment      
'Diamond Anvil Cell filled with n-pentane/i-pentane 1:1 mixture'
_diffrn_ambient_pressure         2590000
_diffrn_ambient_temperature      293(2)
_diffrn_crystal_treatment        
'pressurized rapidly in n-pentane/i-pentane 1:1 mixture as a hydrostatic medium'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0128
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.639
_diffrn_measured_fraction_theta_max 0.532
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00 -18.00   1.00  150.00    --   22.11 135.00 -57.00   36
  2  ω    -75.00 -11.00   1.00  150.00    --  -22.19  97.00 143.00   64
  3  ω    -60.00  16.00   1.00  150.00    --  -22.19  67.00 -23.00   76
  4  ω    -16.00  33.00   1.00  150.00    --  -22.19 -38.00-180.00   49
  5  ω    -97.00 -26.00   1.00  150.00    --  -22.19 135.00 -57.00   71
  6  ω    -38.00  -9.00   1.00  150.00    --  -22.19  77.00 -30.00   29
  7  ω    -56.00 -25.00   1.00  150.00    --  -22.19  38.00-180.00   31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 
'Diamond Anvil Cell, effective opening angle 37 deg.'
_diffrn_orient_matrix_axis[1]    matrixX
_diffrn_orient_matrix_axis[2]    matrixY
_diffrn_orient_matrix_axis[3]    matrixZ
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0118128429
_diffrn_orient_matrix_UB_12      -0.0117365286
_diffrn_orient_matrix_UB_13      -0.0315376518
_diffrn_orient_matrix_UB_21      -0.0312109398
_diffrn_orient_matrix_UB_22      0.0053906853
_diffrn_orient_matrix_UB_23      0.0117829221
_diffrn_orient_matrix_UB_31      0.0005336756
_diffrn_orient_matrix_UB_32      0.0554866469
_diffrn_orient_matrix_UB_33      -0.0078033795
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.56087
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Ag) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1526
_reflns_number_total             2732
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.166
_refine_diff_density_min         -1.014
_refine_diff_density_rms         0.201
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2732
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0174P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0747
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C11) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
3.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B), C14(H14A,H14B)
3.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C4(H4), C5(H5)
3.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C13(H13A,H13B,H13C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.38406(2) 0.87478(2) 0.34428(3) 0.02610(13) Uani 1 1 d . . . . .
P1 P 0.37699(11) 1.06810(15) 0.26712(19) 0.0231(8) Uani 1 1 d . . . . .
O1 O 0.3362(3) 0.0586(5) 0.5558(5) 0.037(3) Uani 1 1 d . . . . .
C6 C 0.3540(5) 0.1803(6) 0.5205(7) 0.024(3) Uani 1 1 d . . . . .
C3 C 0.3773(5) 0.4391(6) 0.4504(7) 0.029(3) Uani 1 1 d . . . . .
C10 C 0.3902(4) 1.0266(6) 0.1598(8) 0.030(3) Uani 1 1 d . . . . .
H10A H 0.360665 1.091563 0.126557 0.036 Uiso 1 1 calc R U . . .
H10B H 0.446234 1.035942 0.145806 0.036 Uiso 1 1 calc R U . . .
C8 C 0.4415(4) 0.3591(6) 0.4737(7) 0.023(3) Uani 1 1 d . . . . .
H8 H 0.493105 0.391512 0.466070 0.028 Uiso 1 1 calc R U . . .
C2 C 0.3863(5) 0.5765(7) 0.4208(7) 0.030(3) Uani 1 1 d . . . . .
C12 C 0.2810(4) 1.1566(6) 0.2709(8) 0.039(4) Uani 1 1 d . . . . .
H12A H 0.269372 1.182495 0.327478 0.047 Uiso 1 1 calc R U . . .
H12B H 0.283934 1.238991 0.237987 0.047 Uiso 1 1 calc R U . . .
C7 C 0.4299(4) 0.2301(6) 0.5086(8) 0.029(4) Uani 1 1 d . . . . .
H7 H 0.473738 0.177721 0.523879 0.035 Uiso 1 1 calc R U . . .
C15 C 0.4373(4) 1.3305(6) 0.2486(8) 0.032(4) Uani 1 1 d . . . . .
H15A H 0.425694 1.318105 0.190995 0.047 Uiso 1 1 calc R U . . .
H15B H 0.483448 1.387621 0.254434 0.047 Uiso 1 1 calc R U . . .
H15C H 0.392581 1.372659 0.275327 0.047 Uiso 1 1 calc R U . . .
C14 C 0.4535(4) 1.1935(6) 0.2880(8) 0.028(3) Uani 1 1 d . . . . .
H14A H 0.458061 1.205528 0.347327 0.034 Uiso 1 1 calc R U . . .
H14B H 0.504204 1.159339 0.267951 0.034 Uiso 1 1 calc R U . . .
C4 C 0.2997(4) 0.3858(6) 0.4614(7) 0.031(3) Uani 1 1 d . . . . .
H4 H 0.255779 0.437626 0.445765 0.037 Uiso 1 1 calc R U . . .
C1 C 0.3904(5) 0.6926(7) 0.3999(8) 0.026(3) Uani 1 1 d . . . . .
C13 C 0.2149(4) 1.0670(8) 0.2385(9) 0.045(4) Uani 1 1 d . . . . .
H13A H 0.223320 1.049645 0.180815 0.067 Uiso 1 1 calc R U . . .
H13B H 0.164607 1.111985 0.246028 0.067 Uiso 1 1 calc R U . . .
H13C H 0.214769 0.982284 0.268198 0.067 Uiso 1 1 calc R U . . .
C5 C 0.2882(4) 0.2589(7) 0.4947(8) 0.028(4) Uani 1 1 d . . . . .
H5 H 0.236798 0.224612 0.500415 0.033 Uiso 1 1 calc R U . . .
C9 C 0.3997(5) -0.0375(6) 0.5612(10) 0.045(4) Uani 1 1 d . . . . .
H9A H 0.432353 -0.031264 0.512688 0.068 Uiso 1 1 calc R U . . .
H9B H 0.377983 -0.127752 0.565453 0.068 Uiso 1 1 calc R U . . .
H9C H 0.431358 -0.018304 0.609236 0.068 Uiso 1 1 calc R U . . .
C11 C 0.3628(4) 0.8825(6) 0.1375(7) 0.024(2) Uani 1 1 d . U . . .
H11A H 0.371401 0.866835 0.079587 0.036 Uiso 1 1 calc R U . . .
H11B H 0.307088 0.873037 0.149795 0.036 Uiso 1 1 calc R U . . .
H11C H 0.392732 0.817389 0.169008 0.036 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 2.275(2) . ?
Au1 C1 2.006(7) . ?
P1 C10 1.798(12) . ?
P1 C12 1.830(7) . ?
P1 C14 1.810(7) . ?
O1 C6 1.357(9) . ?
O1 C9 1.425(9) . ?
C6 C7 1.377(10) . ?
C6 C5 1.410(11) . ?
C3 C8 1.386(10) . ?
C3 C2 1.439(10) . ?
C3 C4 1.413(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.531(9) . ?
C8 H8 0.9300 . ?
C8 C7 1.400(10) . ?
C2 C1 1.191(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.509(11) . ?
C7 H7 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C14 1.513(11) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C4 H4 0.9300 . ?
C4 C5 1.372(10) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C5 H5 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?

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 P1 173.4(3) . . ?
C10 P1 Au1 109.6(2) . . ?
C10 P1 C12 104.4(5) . . ?
C10 P1 C14 104.3(5) . . ?
C12 P1 Au1 115.1(3) . . ?
C14 P1 Au1 115.3(3) . . ?
C14 P1 C12 107.1(3) . . ?
C6 O1 C9 116.4(6) . . ?
O1 C6 C7 125.1(7) . . ?
O1 C6 C5 115.7(7) . . ?
C7 C6 C5 119.2(7) . . ?
C8 C3 C2 122.7(7) . . ?
C8 C3 C4 118.1(6) . . ?
C4 C3 C2 119.1(7) . . ?
P1 C10 H10A 108.9 . . ?
P1 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 P1 113.6(7) . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
C3 C8 H8 119.5 . . ?
C3 C8 C7 121.0(6) . . ?
C7 C8 H8 119.5 . . ?
C1 C2 C3 175.9(11) . . ?
P1 C12 H12A 109.4 . . ?
P1 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 P1 111.0(5) . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C6 C7 C8 120.4(7) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
P1 C14 H14A 108.9 . . ?
P1 C14 H14B 108.9 . . ?
C15 C14 P1 113.5(6) . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.0(6) . . ?
C5 C4 H4 119.5 . . ?
C2 C1 Au1 167.9(10) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.2(7) . . ?
C4 C5 H5 119.9 . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 P1 C10 C11 28.4(6) . . . . ?
Au1 P1 C12 C13 -61.1(10) . . . . ?
Au1 P1 C14 C15 -168.3(7) . . . . ?
O1 C6 C7 C8 -178.1(10) . . . . ?
O1 C6 C5 C4 177.4(10) . . . . ?
C3 C8 C7 C6 -0.1(17) . . . . ?
C3 C4 C5 C6 1.4(17) . . . . ?
C10 P1 C12 C13 59.0(9) . . . . ?
C10 P1 C14 C15 71.5(8) . . . . ?
C8 C3 C4 C5 0.4(16) . . . . ?
C2 C3 C8 C7 174.6(11) . . . . ?
C2 C3 C4 C5 -175.5(11) . . . . ?
C12 P1 C10 C11 -95.4(6) . . . . ?
C12 P1 C14 C15 -38.8(10) . . . . ?
C7 C6 C5 C4 -2.6(17) . . . . ?
C14 P1 C10 C11 152.4(5) . . . . ?
C14 P1 C12 C13 169.3(9) . . . . ?
C4 C3 C8 C7 -1.1(16) . . . . ?
C5 C6 C7 C8 1.9(16) . . . . ?
C9 O1 C6 C7 -16.8(16) . . . . ?
C9 O1 C6 C5 163.2(10) . . . . ?

loop_
_axis.id
_axis.type
_axis.equipment
_axis.parity
_axis.depends_on
_axis.zero
_axis.vector[1]
_axis.vector[2]
_axis.vector[3]
source . source . . . 0.99999995 0.00000000 0.00030037
omega rotation goniometer -1 . 0.33691000 0.00000000 0.00000000 1.00000000
kappa rotation goniometer -1 omega 0.00043000 -0.76615415 0.00000000 0.64265684
phi rotation goniometer -1 kappa . 0.00004800 0.00000000 1.00000000
theta rotation goniometer -1 . 0.40100000 0.00000000 0.00000000 1.00000000
matrixX general general . phi . 1.00000000 0.00000000 0.00000000
matrixY general general . phi . 0.00000000 1.00000000 0.00000000
matrixZ general general . phi . 0.00000000 0.00000000 1.00000000
dacX translation general . phi . 0.00000000 1.00000000 0.00000000
dacY translation general . phi . -1.00000000 0.00000000 0.00000000
dacZ translation general . phi . 0.00000000 0.00000000 1.00000000

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.147
_oxdiff_exptl_absorpt_empirical_full_min 0.864

# start Validation Reply Form
_vrf_PLAT029_appr6_2p59GPa       
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.639 Why?  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 37 deg.
;
_vrf_PLAT911_appr6_2p59GPa       
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        660 Report
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 37 deg.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-pentane/dichloromethane'
####################################################################### 
# 
# 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_appr6_0p58GPa
_database_code_depnum_ccdc_archive 'CCDC 2370887'
loop_
_audit_author_name
_audit_author_address
'Roza Jastrzebska'
;University of Warsaw
Poland
;
_audit_update_record             
;
2024-07-24 deposited with the CCDC.	2025-01-09 downloaded from the CCDC.
;
_audit_creation_date             2024-05-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C15 H22 Au O P'
_chemical_formula_sum            'C15 H22 Au O P'
_chemical_formula_weight         446.26
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0013 0.0009 '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 -0.6570 6.0260 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0058 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0671 0.0586 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P b 21 a'
_space_group_name_Hall           'P -2a -2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'x+1/2, y, -z'
'-x+1/2, y+1/2, z'

_cell_length_a                   17.5579(5)
_cell_length_b                   9.9652(4)
_cell_length_c                   17.0487(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2983.0(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5257
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.4110
_cell_measurement_theta_min      1.8200
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.383
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.987
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1712
_exptl_crystal_preparation       
'Mounted in a Diamond-Anvil Cell using n-pentane/i-pentane 1:1 mixture as pressure medium.,Luminescent'
_exptl_crystal_pressure_history  
'Pressurized to 0.58 GPa and left to stabilize over ? hours.'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
High-pressure measurement at 0.58(5) GPa in a Merill-Basset Diamond Anvil Cell
with effective opening angle of 39 deg. and n-pentane/i-pentane 1:1 mixture used as a pressure medium.
Pressure determined by monitoring the shift of the ruby R1-fluorescence line.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_Laue_measured_fraction_full 0.722
_diffrn_reflns_Laue_measured_fraction_max 0.700
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17619
_diffrn_reflns_point_group_measured_fraction_full 0.659
_diffrn_reflns_point_group_measured_fraction_max 0.623
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         21.355
_diffrn_reflns_theta_min         1.831
_diffrn_ambient_environment      
'Diamond Anvil Cell filled with n-pentane/i-pentane 1:1 mixture'
_diffrn_ambient_pressure         580000
_diffrn_ambient_temperature      293(2)
_diffrn_crystal_treatment        
'pressurized rapidly in n-pentane/i-pentane 1:1 mixture as a hydrostatic medium'
_diffrn_detector_area_resol_mean 16.0128
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.722
_diffrn_measured_fraction_theta_max 0.700
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -28.00   3.00   1.00  120.00    --   22.04  39.00 167.00   31
  2  ω    -42.00  32.00   1.00  120.00    --   22.04  26.00  -8.00   74
  3  ω     59.00  86.00   1.00  120.00    --   22.04-160.00  60.00   27
  4  ω     20.00  56.00   1.00  120.00    --   22.04-114.00  45.00   36
  5  ω     -8.00  36.00   1.00  120.00    --   22.04 -67.00-157.00   44
  6  ω    -30.00  12.00   1.00  120.00    --  -22.19  67.00 157.00   42
  7  ω    -39.00 -14.00   1.00  120.00    --  -22.19  97.00 -35.00   25
  8  ω    -84.00 -13.00   1.00  120.00    --  -22.19 114.00 135.00   71
  9  ω    -59.00  11.00   1.00  120.00    --  -22.19  67.00 -23.00   70
 10  ω    -70.00 -43.00   1.00  120.00    --  -22.19 137.00 114.00   27
 11  ω    -32.00  20.00   1.00  120.00    --  -22.19 -26.00   8.00   52
 12  ω   -108.00 -73.00   1.00  120.00    --  -22.19-160.00-120.00   35
 13  ω    -43.00 -16.00   1.00  120.00    --  -22.19 114.00 -45.00   27
 14  ω    -13.00  14.00   1.00  120.00    --  -22.19  39.00 167.00   27
 15  ω    -23.00   4.00   1.00  120.00    --  -22.19   0.00-150.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 
'Diamond Anvil Cell, effective opening angle 39 deg.'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56087
_diffrn_source                   ?
_reflns_Friedel_coverage         0.682
_reflns_Friedel_fraction_full    0.587
_reflns_Friedel_fraction_max     0.537
_reflns_number_gt                2739
_reflns_number_total             4264
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.099
_refine_diff_density_min         -1.174
_refine_diff_density_rms         0.164
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.71(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4264
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0217P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0640
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.29(3)
 0.71(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid body (RIGU) restrains
 C21, C22, C23, C28, C24, C25, C26, C27, O2, C29
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C30(H30A,H30B), C32(H32A,H32B), C12(H12A,H12B), C14(H14A,
 H14B), C34(H34A,H34B)
4.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C24(H24), C28(H28), C25(H25), C7(H7), C8(H8), C4(H4), C5(H5)
4.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C31(H31A,H31B,H31C), C9(H9A,H9B,H9C), C35(H35A,H35B,
 H35C), C33(H33A,H33B,H33C), C15(H15A,H15B,H15C), C13(H13A,H13B,H13C), C29(H29A,
 H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au2 Au 0.63264(3) -0.00329(5) 0.42258(7) 0.0383(3) Uani 1 1 d . . . . .
Au1 Au 0.37589(3) 0.70185(5) 0.07628(7) 0.0385(3) Uani 1 1 d . . . . .
P1 P 0.3765(2) 0.8945(12) 0.0038(4) 0.033(3) Uani 1 1 d . . . . .
P2 P 0.62741(19) -0.1923(12) 0.4980(4) 0.032(3) Uani 1 1 d . . . . .
C23 C 0.6337(8) 0.411(3) 0.305(2) 0.035(6) Uani 1 1 d . . . . .
C21 C 0.6337(8) 0.172(3) 0.366(2) 0.046(9) Uani 1 1 d . . . . .
C26 C 0.6365(9) 0.667(2) 0.2336(17) 0.033(5) Uani 1 1 d . . . . .
C22 C 0.6359(9) 0.285(3) 0.341(2) 0.042(8) Uani 1 1 d . . . . .
O2 O 0.6440(7) 0.791(2) 0.2008(14) 0.071(6) Uani 1 1 d . . . . .
C1 C 0.3761(9) 0.525(4) 0.133(2) 0.046(9) Uani 1 1 d . . . . .
C2 C 0.3780(9) 0.414(4) 0.159(2) 0.046(9) Uani 1 1 d . . . . .
C27 C 0.5685(9) 0.614(2) 0.2657(14) 0.042(6) Uani 1 1 d . . . . .
H27 H 0.523772 0.663832 0.264291 0.051 Uiso 1 1 calc R U . . .
C24 C 0.7021(8) 0.4710(18) 0.2755(12) 0.040(5) Uani 1 1 d . . . . .
H24 H 0.747342 0.422484 0.277978 0.048 Uiso 1 1 calc R U . . .
C28 C 0.5691(7) 0.490(2) 0.2982(11) 0.034(4) Uani 1 1 d . . . . .
H28 H 0.523415 0.456319 0.317315 0.040 Uiso 1 1 calc R U . . .
C25 C 0.7031(8) 0.5922(18) 0.2452(12) 0.038(5) Uani 1 1 d . . . . .
H25 H 0.749551 0.629646 0.230869 0.045 Uiso 1 1 calc R U . . .
C7 C 0.4482(9) 0.108(2) 0.2696(14) 0.041(6) Uani 1 1 d . . . . .
H7 H 0.490451 0.083221 0.299023 0.049 Uiso 1 1 calc R U . . .
C8 C 0.4440(8) 0.238(2) 0.2343(14) 0.046(6) Uani 1 1 d . . . . .
H8 H 0.484627 0.296808 0.239326 0.056 Uiso 1 1 calc R U . . .
C3 C 0.3799(9) 0.276(3) 0.192(2) 0.034(6) Uani 1 1 d . . . . .
C10 C 0.4037(8) 0.8633(16) -0.0962(10) 0.042(5) Uani 1 1 d . . . . .
H10A H 0.381077 0.931407 -0.129510 0.051 Uiso 1 1 calc R U . . .
H10B H 0.458609 0.871000 -0.100723 0.051 Uiso 1 1 calc R U . . .
C11 C 0.3791(8) 0.725(2) -0.1255(17) 0.056(7) Uani 1 1 d . . . . .
H11A H 0.386432 0.719362 -0.181246 0.084 Uiso 1 1 calc R U . . .
H11B H 0.326333 0.710485 -0.113441 0.084 Uiso 1 1 calc R U . . .
H11C H 0.409261 0.656742 -0.100234 0.084 Uiso 1 1 calc R U . . .
C31 C 0.6600(8) -0.038(2) 0.6294(14) 0.048(6) Uani 1 1 d . . . . .
H31A H 0.672562 0.034994 0.594746 0.072 Uiso 1 1 calc R U . . .
H31B H 0.689753 -0.030595 0.676429 0.072 Uiso 1 1 calc R U . . .
H31C H 0.606822 -0.033447 0.642402 0.072 Uiso 1 1 calc R U . . .
C30 C 0.6768(7) -0.1690(15) 0.5896(10) 0.038(5) Uani 1 1 d . . . . .
H30A H 0.663143 -0.241611 0.624783 0.045 Uiso 1 1 calc R U . . .
H30B H 0.731188 -0.174840 0.580045 0.045 Uiso 1 1 calc R U . . .
O1 O 0.3978(8) -0.0963(19) 0.2980(12) 0.066(5) Uani 1 1 d . . . . .
C4 C 0.3196(7) 0.187(2) 0.1841(12) 0.050(6) Uani 1 1 d . . . . .
H4 H 0.277244 0.208814 0.153822 0.060 Uiso 1 1 calc R U . . .
C32 C 0.6680(8) -0.3408(16) 0.4547(12) 0.043(5) Uani 1 1 d . . . . .
H32A H 0.643789 -0.356511 0.404356 0.051 Uiso 1 1 calc R U . . .
H32B H 0.721731 -0.325119 0.445066 0.051 Uiso 1 1 calc R U . . .
C12 C 0.2845(6) 0.977(2) -0.0007(11) 0.045(6) Uani 1 1 d . . . . .
H12A H 0.270233 1.004299 0.051954 0.054 Uiso 1 1 calc R U . . .
H12B H 0.289499 1.057771 -0.032025 0.054 Uiso 1 1 calc R U . . .
C14 C 0.4435(7) 1.0273(15) 0.0356(12) 0.037(5) Uani 1 1 d . . . . .
H14A H 0.435227 1.045238 0.090874 0.045 Uiso 1 1 calc R U . . .
H14B H 0.495185 0.994188 0.029794 0.045 Uiso 1 1 calc R U . . .
C9 C 0.3483(9) -0.199(2) 0.2839(14) 0.070(7) Uani 1 1 d . . . . .
H9A H 0.335233 -0.200137 0.229210 0.105 Uiso 1 1 calc R U . . .
H9B H 0.303039 -0.186199 0.314590 0.105 Uiso 1 1 calc R U . . .
H9C H 0.371778 -0.282468 0.297935 0.105 Uiso 1 1 calc R U . . .
C35 C 0.4798(8) -0.2578(17) 0.4531(11) 0.053(6) Uani 1 1 d . . . . .
H35A H 0.482802 -0.182896 0.417797 0.079 Uiso 1 1 calc R U . . .
H35B H 0.427944 -0.270027 0.469466 0.079 Uiso 1 1 calc R U . . .
H35C H 0.497304 -0.337326 0.426977 0.079 Uiso 1 1 calc R U . . .
C34 C 0.5298(7) -0.2307(17) 0.5251(13) 0.047(5) Uani 1 1 d . . . . .
H34A H 0.529315 -0.308894 0.558902 0.057 Uiso 1 1 calc R U . . .
H34B H 0.508780 -0.155902 0.554356 0.057 Uiso 1 1 calc R U . . .
C6 C 0.3897(10) 0.024(2) 0.2592(16) 0.039(6) Uani 1 1 d . . . . .
C5 C 0.3254(9) 0.0604(18) 0.2245(14) 0.042(6) Uani 1 1 d . . . . .
H5 H 0.283589 0.003310 0.226084 0.051 Uiso 1 1 calc R U . . .
C33 C 0.6595(11) -0.468(2) 0.5055(13) 0.074(7) Uani 1 1 d . . . . .
H33A H 0.662738 -0.546269 0.472712 0.111 Uiso 1 1 calc R U . . .
H33B H 0.610998 -0.466794 0.531517 0.111 Uiso 1 1 calc R U . . .
H33C H 0.699439 -0.470648 0.543936 0.111 Uiso 1 1 calc R U . . .
C15 C 0.4361(9) 1.157(2) -0.0093(14) 0.069(9) Uani 1 1 d . . . . .
H15A H 0.449225 1.142723 -0.063257 0.104 Uiso 1 1 calc R U . . .
H15B H 0.469872 1.223172 0.012848 0.104 Uiso 1 1 calc R U . . .
H15C H 0.384615 1.189196 -0.005899 0.104 Uiso 1 1 calc R U . . .
C13 C 0.2219(7) 0.8943(16) -0.0339(11) 0.050(5) Uani 1 1 d . . . . .
H13A H 0.229689 0.883136 -0.089230 0.075 Uiso 1 1 calc R U . . .
H13B H 0.174019 0.938422 -0.025011 0.075 Uiso 1 1 calc R U . . .
H13C H 0.221449 0.808027 -0.008881 0.075 Uiso 1 1 calc R U . . .
C29 C 0.5794(9) 0.874(2) 0.2022(14) 0.072(8) Uani 1 1 d . . . . .
H29A H 0.541862 0.839229 0.166599 0.107 Uiso 1 1 calc R U . . .
H29B H 0.593263 0.963207 0.186638 0.107 Uiso 1 1 calc R U . . .
H29C H 0.558711 0.875848 0.254326 0.107 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
Au2 P2 2.283(11) . ?
Au2 C21 2.00(3) . ?
Au1 P1 2.283(11) . ?
Au1 C1 2.01(4) . ?
P1 C10 1.797(18) . ?
P1 C12 1.816(14) . ?
P1 C14 1.852(18) . ?
P2 C30 1.801(17) . ?
P2 C32 1.801(19) . ?
P2 C34 1.815(14) . ?
C23 C22 1.40(4) . ?
C23 C24 1.43(3) . ?
C23 C28 1.39(2) . ?
C21 C22 1.21(4) . ?
C26 O2 1.37(3) . ?
C26 C27 1.41(3) . ?
C26 C25 1.40(2) . ?
O2 C29 1.40(2) . ?
C1 C2 1.19(4) . ?
C2 C3 1.48(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.35(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.31(2) . ?
C28 H28 0.9300 . ?
C25 H25 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.42(3) . ?
C7 C6 1.34(3) . ?
C8 H8 0.9300 . ?
C8 C3 1.39(3) . ?
C3 C4 1.39(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.53(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C30 1.50(2) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
O1 C9 1.36(3) . ?
O1 C6 1.38(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.44(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.54(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.49(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.51(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 C34 1.53(2) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C6 C5 1.32(3) . ?
C5 H5 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

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
C21 Au2 P2 174.4(11) . . ?
C1 Au1 P1 175.9(11) . . ?
C10 P1 Au1 111.7(8) . . ?
C10 P1 C12 106.0(8) . . ?
C10 P1 C14 103.5(8) . . ?
C12 P1 Au1 113.5(7) . . ?
C12 P1 C14 104.7(9) . . ?
C14 P1 Au1 116.4(6) . . ?
C30 P2 Au2 111.3(7) . . ?
C30 P2 C34 105.1(9) . . ?
C32 P2 Au2 115.5(7) . . ?
C32 P2 C30 105.7(8) . . ?
C32 P2 C34 107.8(9) . . ?
C34 P2 Au2 110.8(7) . . ?
C22 C23 C24 120.2(17) . . ?
C28 C23 C22 125(2) . . ?
C28 C23 C24 115(2) . . ?
C22 C21 Au2 172(4) . . ?
O2 C26 C27 125.2(17) . . ?
O2 C26 C25 117.4(18) . . ?
C25 C26 C27 117(2) . . ?
C21 C22 C23 174(4) . . ?
C26 O2 C29 116.6(17) . . ?
C2 C1 Au1 173(4) . . ?
C1 C2 C3 179(4) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.4(17) . . ?
C28 C27 H27 120.3 . . ?
C23 C24 H24 119.0 . . ?
C25 C24 C23 122.0(17) . . ?
C25 C24 H24 119.0 . . ?
C23 C28 H28 118.0 . . ?
C27 C28 C23 124.0(18) . . ?
C27 C28 H28 118.0 . . ?
C26 C25 H25 118.9 . . ?
C24 C25 C26 122.2(18) . . ?
C24 C25 H25 118.9 . . ?
C8 C7 H7 121.0 . . ?
C6 C7 H7 121.0 . . ?
C6 C7 C8 118.0(18) . . ?
C7 C8 H8 119.6 . . ?
C3 C8 C7 120.7(18) . . ?
C3 C8 H8 119.6 . . ?
C8 C3 C2 118(2) . . ?
C8 C3 C4 120(2) . . ?
C4 C3 C2 122(2) . . ?
P1 C10 H10A 109.0 . . ?
P1 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 P1 113.0(14) . . ?
C11 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
P2 C30 H30A 108.7 . . ?
P2 C30 H30B 108.7 . . ?
C31 C30 P2 114.1(13) . . ?
C31 C30 H30A 108.7 . . ?
C31 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C9 O1 C6 120.3(19) . . ?
C3 C4 H4 121.4 . . ?
C3 C4 C5 117.1(18) . . ?
C5 C4 H4 121.4 . . ?
P2 C32 H32A 108.8 . . ?
P2 C32 H32B 108.8 . . ?
H32A C32 H32B 107.6 . . ?
C33 C32 P2 114.0(15) . . ?
C33 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
P1 C12 H12A 108.5 . . ?
P1 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C13 C12 P1 115.0(14) . . ?
C13 C12 H12A 108.5 . . ?
C13 C12 H12B 108.5 . . ?
P1 C14 H14A 108.7 . . ?
P1 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 P1 114.2(14) . . ?
C15 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
P2 C34 H34A 109.2 . . ?
P2 C34 H34B 109.2 . . ?
C35 C34 P2 112.0(13) . . ?
C35 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C7 C6 O1 114(2) . . ?
C5 C6 C7 123(2) . . ?
C5 C6 O1 122.6(19) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.7(16) . . ?
C6 C5 H5 119.6 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O2 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
O2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au2 P2 C30 C31 44.7(13) . . . . ?
Au2 P2 C32 C33 -176.8(12) . . . . ?
Au2 P2 C34 C35 61.4(13) . . . . ?
Au1 P1 C10 C11 31.7(14) . . . . ?
Au1 P1 C12 C13 -58.6(15) . . . . ?
Au1 P1 C14 C15 -174.2(12) . . . . ?
C23 C24 C25 C26 -5(4) . . . . ?
C26 C27 C28 C23 2(4) . . . . ?
C22 C23 C24 C25 -177(3) . . . . ?
C22 C23 C28 C27 178(3) . . . . ?
O2 C26 C27 C28 -178(2) . . . . ?
O2 C26 C25 C24 -179(2) . . . . ?
C2 C3 C4 C5 -175(3) . . . . ?
C27 C26 O2 C29 3(4) . . . . ?
C27 C26 C25 C24 8(4) . . . . ?
C24 C23 C28 C27 1(4) . . . . ?
C28 C23 C24 C25 1(4) . . . . ?
C25 C26 O2 C29 -169(2) . . . . ?
C25 C26 C27 C28 -7(3) . . . . ?
C7 C8 C3 C2 178(3) . . . . ?
C7 C8 C3 C4 -1(4) . . . . ?
C7 C6 C5 C4 10(4) . . . . ?
C8 C7 C6 O1 -178(2) . . . . ?
C8 C7 C6 C5 -7(4) . . . . ?
C8 C3 C4 C5 4(3) . . . . ?
C3 C4 C5 C6 -8(3) . . . . ?
C10 P1 C12 C13 64.3(16) . . . . ?
C10 P1 C14 C15 62.9(16) . . . . ?
C30 P2 C32 C33 59.7(15) . . . . ?
C30 P2 C34 C35 -178.3(11) . . . . ?
O1 C6 C5 C4 -180(2) . . . . ?
C32 P2 C30 C31 170.9(12) . . . . ?
C32 P2 C34 C35 -65.9(14) . . . . ?
C12 P1 C10 C11 -92.4(15) . . . . ?
C12 P1 C14 C15 -47.9(17) . . . . ?
C14 P1 C10 C11 157.7(13) . . . . ?
C14 P1 C12 C13 173.3(14) . . . . ?
C9 O1 C6 C7 -170(2) . . . . ?
C9 O1 C6 C5 18(4) . . . . ?
C34 P2 C30 C31 -75.3(15) . . . . ?
C34 P2 C32 C33 -52.4(17) . . . . ?
C6 C7 C8 C3 2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.29(3)
2 0.71(3)

# start Validation Reply Form
_vrf_PLAT029_appr6_0p58GPa       
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.722 Why?  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 39 deg.
;
_vrf_PLAT342_appr6_0p58GPa       
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03227 Ang.  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 39 deg.
;
_vrf_PLAT911_appr6_0p58GPa       
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        753 Report
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 39 deg.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-pentane/dichloromethane'
####################################################################### 
# 
# 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_appr6_1p64GPa
_database_code_depnum_ccdc_archive 'CCDC 2370885'
loop_
_audit_author_name
_audit_author_address
'Roza Jastrzebska'
;University of Warsaw
Poland
;
_audit_update_record             
;
2024-07-24 deposited with the CCDC.	2025-01-09 downloaded from the CCDC.
;
_audit_creation_date             2024-05-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H22 Au O P'
_chemical_formula_sum            'C15 H22 Au O P'
_chemical_formula_weight         446.26
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C15H22OPAu
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0013 0.0009 '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 -0.6570 6.0260 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0058 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0671 0.0586 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P b 21 a'
_space_group_name_Hall           'P -2a -2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'x+1/2, y, -z'
'-x+1/2, y+1/2, z'

_cell_length_a                   17.0308(6)
_cell_length_b                   9.8580(5)
_cell_length_c                   16.7203(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2807.2(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5346
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.1720
_cell_measurement_theta_min      2.1040
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.720
_exptl_absorpt_correction_T_max  0.65934
_exptl_absorpt_correction_T_min  0.65185
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.112
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1712
_exptl_crystal_preparation       
'Mounted in a Diamond-Anvil Cell using n-pentane/i-pentane 1:1 mixture as pressure medium.,Luminescent'
_exptl_crystal_pressure_history  
'Pressurized to 1.64 GPa and left to stabilize over ? hours.'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
High-pressure measurement at 1.64(5) GPa in a Merill-Basset Diamond Anvil Cell
with effective opening angle of 38.5 deg. and n-pentane/i-pentane 1:1 mixture used as a pressure medium.
Pressure determined by monitoring the shift of the ruby R1-fluorescence line.
;
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_unetI/netI     0.1083
_diffrn_reflns_Laue_measured_fraction_full 0.737
_diffrn_reflns_Laue_measured_fraction_max 0.601
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17793
_diffrn_reflns_point_group_measured_fraction_full 0.666
_diffrn_reflns_point_group_measured_fraction_max 0.496
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         25.654
_diffrn_reflns_theta_min         1.887
_diffrn_ambient_environment      
'Diamond Anvil Cell filled with n-pentane/i-pentane 1:1 mixture'
_diffrn_ambient_pressure         1640000
_diffrn_ambient_temperature      293(2)
_diffrn_crystal_treatment        
'pressurized rapidly in n-pentane/i-pentane 1:1 mixture as a hydrostatic medium'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0128
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.737
_diffrn_measured_fraction_theta_max 0.601
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -28.00   3.00   1.00  120.00    --   22.04  39.00 167.00   31
  2  ω    -42.00  32.00   1.00  120.00    --   22.04  26.00  -8.00   74
  3  ω     59.00  86.00   1.00  120.00    --   22.04-160.00  60.00   27
  4  ω     20.00  56.00   1.00  120.00    --   22.04-114.00  45.00   36
  5  ω     -8.00  36.00   1.00  120.00    --   22.04 -67.00-157.00   44
  6  ω    -30.00  12.00   1.00  120.00    --  -22.19  67.00 157.00   42
  7  ω    -39.00 -14.00   1.00  120.00    --  -22.19  97.00 -35.00   25
  8  ω    -84.00 -13.00   1.00  120.00    --  -22.19 114.00 135.00   71
  9  ω    -59.00  11.00   1.00  120.00    --  -22.19  67.00 -23.00   70
 10  ω    -70.00 -43.00   1.00  120.00    --  -22.19 137.00 114.00   27
 11  ω    -32.00  20.00   1.00  120.00    --  -22.19 -26.00   8.00   52
 12  ω   -108.00 -73.00   1.00  120.00    --  -22.19-160.00-120.00   35
 13  ω    -43.00 -16.00   1.00  120.00    --  -22.19 114.00 -45.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 
'Diamond Anvil Cell, effective opening angle 38.5 deg.'
_diffrn_orient_matrix_axis[1]    matrixX
_diffrn_orient_matrix_axis[2]    matrixY
_diffrn_orient_matrix_axis[3]    matrixZ
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0041245080
_diffrn_orient_matrix_UB_12      -0.0342718311
_diffrn_orient_matrix_UB_13      -0.0263640927
_diffrn_orient_matrix_UB_21      -0.0325763002
_diffrn_orient_matrix_UB_22      0.0046877274
_diffrn_orient_matrix_UB_23      0.0031113537
_diffrn_orient_matrix_UB_31      0.0002883705
_diffrn_orient_matrix_UB_32      0.0449727352
_diffrn_orient_matrix_UB_33      -0.0203864709
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.56087
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Ag) X-ray Source'
_reflns_Friedel_coverage         0.572
_reflns_Friedel_fraction_full    0.584
_reflns_Friedel_fraction_max     0.380
_reflns_number_gt                2725
_reflns_number_total             5367
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.871
_refine_diff_density_min         -2.894
_refine_diff_density_rms         0.255
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.35(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5367
_refine_ls_number_restraints     151
_refine_ls_R_factor_all          0.1401
_refine_ls_R_factor_gt           0.0536
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0498P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1343
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.65(5)
 0.35(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
C29 \\sim O2 \\sim C26 \\sim C27 \\sim C25 \\sim C28 \\sim C24 \\sim C23 \\sim
C22: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 within
1.7A
C1 \\sim C2 \\sim C3 \\sim C8 \\sim C7 \\sim C6 \\sim C5 \\sim C4 \\sim O1
\\sim C9: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 1.7A
C35 \\sim C34 \\sim P2 \\sim C32 \\sim C33 \\sim C30 \\sim C31: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
4.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C30(H30A,H30B), C32(H32A,H32B), C12(H12A,H12B), C14(H14A,
 H14B), C34(H34A,H34B)
4.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C24(H24), C28(H28), C25(H25), C7(H7), C8(H8), C4(H4), C5(H5)
4.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C31(H31A,H31B,H31C), C9(H9A,H9B,H9C), C35(H35A,H35B,
 H35C), C33(H33A,H33B,H33C), C15(H15A,H15B,H15C), C13(H13A,H13B,H13C), C29(H29A,
 H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au2 Au 0.63352(4) -0.00756(7) 0.42065(7) 0.0377(3) Uani 1 1 d . . . . .
Au1 Au 0.37737(4) 0.70837(8) 0.07775(8) 0.0371(3) Uani 1 1 d . . . . .
P1 P 0.3774(3) 0.9030(12) 0.0044(5) 0.033(3) Uani 1 1 d . . . . .
P2 P 0.6285(3) -0.1985(12) 0.4970(5) 0.032(3) Uani 1 1 d . U . . .
C23 C 0.6349(11) 0.415(3) 0.304(2) 0.037(7) Uani 1 1 d . U . . .
C21 C 0.6344(11) 0.174(4) 0.362(3) 0.041(9) Uani 1 1 d . . . . .
C26 C 0.6364(12) 0.675(3) 0.237(2) 0.037(6) Uani 1 1 d . U . . .
C22 C 0.6344(12) 0.285(4) 0.341(2) 0.036(7) Uani 1 1 d . U . . .
O2 O 0.6421(9) 0.795(2) 0.1944(15) 0.056(6) Uani 1 1 d . U . . .
C1 C 0.3787(12) 0.526(4) 0.132(3) 0.045(9) Uani 1 1 d . U . . .
C2 C 0.3784(12) 0.414(4) 0.160(3) 0.045(7) Uani 1 1 d . U . . .
C27 C 0.5677(13) 0.621(3) 0.2613(18) 0.043(7) Uani 1 1 d . U . . .
H27 H 0.520798 0.666997 0.253418 0.052 Uiso 1 1 calc R U . . .
C24 C 0.7046(10) 0.471(2) 0.2751(15) 0.039(6) Uani 1 1 d . U . . .
H24 H 0.751349 0.422562 0.278965 0.047 Uiso 1 1 calc R U . . .
C28 C 0.5682(10) 0.493(3) 0.2992(16) 0.043(6) Uani 1 1 d . U . . .
H28 H 0.521889 0.460647 0.321632 0.052 Uiso 1 1 calc R U . . .
C25 C 0.7040(11) 0.600(2) 0.2403(17) 0.039(6) Uani 1 1 d . U . . .
H25 H 0.750182 0.635533 0.219295 0.047 Uiso 1 1 calc R U . . .
C7 C 0.4493(11) 0.112(2) 0.2701(19) 0.042(6) Uani 1 1 d . U . . .
H7 H 0.494362 0.085894 0.297656 0.051 Uiso 1 1 calc R U . . .
C8 C 0.4458(10) 0.234(2) 0.2373(17) 0.042(6) Uani 1 1 d . U . . .
H8 H 0.487235 0.294369 0.245283 0.050 Uiso 1 1 calc R U . . .
C3 C 0.3809(11) 0.276(3) 0.191(2) 0.038(6) Uani 1 1 d . U . . .
C10 C 0.4042(12) 0.870(2) -0.0968(15) 0.038(6) Uani 1 1 d . . . . .
H10A H 0.379590 0.936453 -0.131297 0.046 Uiso 1 1 calc R U . . .
H10B H 0.460608 0.878631 -0.102491 0.046 Uiso 1 1 calc R U . . .
C11 C 0.3799(11) 0.731(3) -0.123(2) 0.048(8) Uani 1 1 d . . . . .
H11A H 0.389476 0.720880 -0.178909 0.072 Uiso 1 1 calc R U . . .
H11B H 0.324959 0.718721 -0.112047 0.072 Uiso 1 1 calc R U . . .
H11C H 0.409607 0.664590 -0.093652 0.072 Uiso 1 1 calc R U . . .
C31 C 0.6623(11) -0.035(2) 0.6320(19) 0.047(7) Uani 1 1 d . U . . .
H31A H 0.676819 0.036260 0.596107 0.070 Uiso 1 1 calc R U . . .
H31B H 0.692062 -0.027634 0.680549 0.070 Uiso 1 1 calc R U . . .
H31C H 0.607278 -0.028887 0.644047 0.070 Uiso 1 1 calc R U . . .
C30 C 0.6795(11) -0.175(2) 0.5922(15) 0.044(6) Uani 1 1 d . U . . .
H30A H 0.664031 -0.246469 0.628596 0.052 Uiso 1 1 calc R U . . .
H30B H 0.735582 -0.182714 0.583247 0.052 Uiso 1 1 calc R U . . .
O1 O 0.3987(10) -0.103(2) 0.2974(15) 0.058(6) Uani 1 1 d . U . . .
C4 C 0.3192(10) 0.183(2) 0.1833(16) 0.040(6) Uani 1 1 d . U . . .
H4 H 0.275506 0.206665 0.153077 0.048 Uiso 1 1 calc R U . . .
C32 C 0.6692(12) -0.348(2) 0.4568(16) 0.043(6) Uani 1 1 d . U . . .
H32A H 0.648855 -0.359309 0.403029 0.051 Uiso 1 1 calc R U . . .
H32B H 0.725529 -0.335113 0.452420 0.051 Uiso 1 1 calc R U . . .
C12 C 0.2837(9) 0.985(3) -0.0005(16) 0.050(7) Uani 1 1 d . . . . .
H12A H 0.267866 1.010037 0.053296 0.060 Uiso 1 1 calc R U . . .
H12B H 0.289314 1.068499 -0.030934 0.060 Uiso 1 1 calc R U . . .
C14 C 0.4474(10) 1.034(2) 0.0358(17) 0.040(7) Uani 1 1 d . . . . .
H14A H 0.440912 1.049998 0.092660 0.049 Uiso 1 1 calc R U . . .
H14B H 0.500270 1.000421 0.027363 0.049 Uiso 1 1 calc R U . . .
C9 C 0.3465(11) -0.203(3) 0.2822(18) 0.053(7) Uani 1 1 d . U . . .
H9A H 0.343214 -0.216943 0.225505 0.079 Uiso 1 1 calc R U . . .
H9B H 0.295910 -0.176650 0.302348 0.079 Uiso 1 1 calc R U . . .
H9C H 0.363229 -0.284707 0.307839 0.079 Uiso 1 1 calc R U . . .
C35 C 0.4760(11) -0.267(3) 0.4537(18) 0.059(8) Uani 1 1 d . U . . .
H35A H 0.479591 -0.193228 0.416454 0.089 Uiso 1 1 calc R U . . .
H35B H 0.422428 -0.277538 0.470581 0.089 Uiso 1 1 calc R U . . .
H35C H 0.493431 -0.349132 0.428410 0.089 Uiso 1 1 calc R U . . .
C34 C 0.5278(10) -0.237(2) 0.5266(17) 0.039(6) Uani 1 1 d . U . . .
H34A H 0.527772 -0.315392 0.561871 0.047 Uiso 1 1 calc R U . . .
H34B H 0.506132 -0.160988 0.555879 0.047 Uiso 1 1 calc R U . . .
C6 C 0.3876(12) 0.022(3) 0.264(2) 0.047(6) Uani 1 1 d . U . . .
C5 C 0.3212(12) 0.059(2) 0.2188(19) 0.045(6) Uani 1 1 d . U . . .
H5 H 0.279144 -0.000099 0.213342 0.054 Uiso 1 1 calc R U . . .
C33 C 0.6538(13) -0.479(3) 0.5039(17) 0.055(8) Uani 1 1 d . U . . .
H33A H 0.672565 -0.554948 0.473747 0.082 Uiso 1 1 calc R U . . .
H33B H 0.598450 -0.488319 0.513099 0.082 Uiso 1 1 calc R U . . .
H33C H 0.680786 -0.474636 0.554236 0.082 Uiso 1 1 calc R U . . .
C15 C 0.4380(12) 1.168(3) -0.0085(19) 0.058(9) Uani 1 1 d . . . . .
H15A H 0.430874 1.151150 -0.064524 0.087 Uiso 1 1 calc R U . . .
H15B H 0.484214 1.222627 -0.000783 0.087 Uiso 1 1 calc R U . . .
H15C H 0.393109 1.215847 0.012001 0.087 Uiso 1 1 calc R U . . .
C13 C 0.2213(10) 0.904(2) -0.0365(16) 0.047(7) Uani 1 1 d . . . . .
H13A H 0.230157 0.896886 -0.093042 0.070 Uiso 1 1 calc R U . . .
H13B H 0.171547 0.947394 -0.027164 0.070 Uiso 1 1 calc R U . . .
H13C H 0.221041 0.815470 -0.013041 0.070 Uiso 1 1 calc R U . . .
C29 C 0.5736(13) 0.885(3) 0.1994(19) 0.076(10) Uani 1 1 d . U . . .
H29A H 0.529017 0.841118 0.175614 0.114 Uiso 1 1 calc R U . . .
H29B H 0.584557 0.967732 0.171387 0.114 Uiso 1 1 calc R U . . .
H29C H 0.562583 0.904612 0.254483 0.114 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
Au2 P2 2.276(11) . ?
Au2 C21 2.04(4) . ?
Au1 P1 2.277(11) . ?
Au1 C1 2.02(4) . ?
P1 C10 1.78(2) . ?
P1 C12 1.79(2) . ?
P1 C14 1.83(2) . ?
P2 C30 1.83(2) . ?
P2 C32 1.76(2) . ?
P2 C34 1.825(19) . ?
C23 C22 1.43(5) . ?
C23 C24 1.39(3) . ?
C23 C28 1.37(3) . ?
C21 C22 1.15(5) . ?
C26 O2 1.38(4) . ?
C26 C27 1.35(3) . ?
C26 C25 1.37(3) . ?
O2 C29 1.47(3) . ?
C1 C2 1.20(5) . ?
C2 C3 1.45(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.41(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.40(3) . ?
C28 H28 0.9300 . ?
C25 H25 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.33(3) . ?
C7 C6 1.38(3) . ?
C8 H8 0.9300 . ?
C8 C3 1.42(3) . ?
C3 C4 1.40(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.49(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C30 1.55(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
O1 C9 1.34(3) . ?
O1 C6 1.37(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.35(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.54(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.46(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.53(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 C34 1.53(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C6 C5 1.41(4) . ?
C5 H5 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

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
C21 Au2 P2 174.1(11) . . ?
C1 Au1 P1 174.3(12) . . ?
C10 P1 Au1 110.9(9) . . ?
C10 P1 C12 105.5(12) . . ?
C10 P1 C14 103.6(11) . . ?
C12 P1 Au1 113.9(10) . . ?
C12 P1 C14 105.8(13) . . ?
C14 P1 Au1 116.1(9) . . ?
C30 P2 Au2 111.4(9) . . ?
C32 P2 Au2 117.5(9) . . ?
C32 P2 C30 104.6(11) . . ?
C32 P2 C34 107.4(11) . . ?
C34 P2 Au2 111.2(8) . . ?
C34 P2 C30 103.7(12) . . ?
C24 C23 C22 121(2) . . ?
C28 C23 C22 122(2) . . ?
C28 C23 C24 118(3) . . ?
C22 C21 Au2 169(4) . . ?
C27 C26 O2 124(2) . . ?
C27 C26 C25 120(3) . . ?
C25 C26 O2 115(2) . . ?
C21 C22 C23 172(5) . . ?
C26 O2 C29 116(2) . . ?
C2 C1 Au1 176(4) . . ?
C1 C2 C3 177(4) . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 119(2) . . ?
C28 C27 H27 120.5 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 120(2) . . ?
C25 C24 H24 120.2 . . ?
C23 C28 C27 122(2) . . ?
C23 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C26 C25 C24 121(2) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C8 C7 H7 119.4 . . ?
C8 C7 C6 121(2) . . ?
C6 C7 H7 119.4 . . ?
C7 C8 H8 119.1 . . ?
C7 C8 C3 122(2) . . ?
C3 C8 H8 119.1 . . ?
C8 C3 C2 119(2) . . ?
C4 C3 C2 124(2) . . ?
C4 C3 C8 116(3) . . ?
P1 C10 H10A 109.2 . . ?
P1 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 P1 111.9(19) . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
P2 C30 H30A 108.9 . . ?
P2 C30 H30B 108.9 . . ?
C31 C30 P2 113.4(16) . . ?
C31 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C9 O1 C6 119(2) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 C3 122(2) . . ?
C5 C4 H4 118.9 . . ?
P2 C32 H32A 108.3 . . ?
P2 C32 H32B 108.3 . . ?
H32A C32 H32B 107.4 . . ?
C33 C32 P2 116.1(18) . . ?
C33 C32 H32A 108.3 . . ?
C33 C32 H32B 108.3 . . ?
P1 C12 H12A 108.6 . . ?
P1 C12 H12B 108.6 . . ?
H12A C12 H12B 107.5 . . ?
C13 C12 P1 115(2) . . ?
C13 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
P1 C14 H14A 108.8 . . ?
P1 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 P1 113.9(18) . . ?
C15 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
P2 C34 H34A 109.3 . . ?
P2 C34 H34B 109.3 . . ?
C35 C34 P2 111.4(16) . . ?
C35 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C7 C6 C5 119(3) . . ?
O1 C6 C7 116(2) . . ?
O1 C6 C5 124(2) . . ?
C4 C5 C6 119(2) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O2 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
O2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au2 P2 C30 C31 42.8(19) . . . . ?
Au2 P2 C32 C33 -171.0(15) . . . . ?
Au2 P2 C34 C35 62.7(16) . . . . ?
Au1 P1 C10 C11 30.3(19) . . . . ?
Au1 P1 C12 C13 -60(2) . . . . ?
Au1 P1 C14 C15 -172.8(16) . . . . ?
C23 C24 C25 C26 2(4) . . . . ?
C26 C27 C28 C23 -7(4) . . . . ?
C22 C23 C24 C25 -179(3) . . . . ?
C22 C23 C28 C27 -179(3) . . . . ?
O2 C26 C27 C28 176(3) . . . . ?
O2 C26 C25 C24 -174(3) . . . . ?
C2 C3 C4 C5 -174(3) . . . . ?
C27 C26 O2 C29 19(4) . . . . ?
C27 C26 C25 C24 -5(5) . . . . ?
C24 C23 C28 C27 5(5) . . . . ?
C28 C23 C24 C25 -2(4) . . . . ?
C25 C26 O2 C29 -172(2) . . . . ?
C25 C26 C27 C28 7(5) . . . . ?
C7 C8 C3 C2 177(3) . . . . ?
C7 C8 C3 C4 2(4) . . . . ?
C7 C6 C5 C4 -1(5) . . . . ?
C8 C7 C6 O1 178(3) . . . . ?
C8 C7 C6 C5 3(5) . . . . ?
C8 C3 C4 C5 0(4) . . . . ?
C3 C4 C5 C6 -1(4) . . . . ?
C10 P1 C12 C13 61(2) . . . . ?
C10 P1 C14 C15 65(2) . . . . ?
C30 P2 C32 C33 65(2) . . . . ?
C30 P2 C34 C35 -177.5(15) . . . . ?
O1 C6 C5 C4 -175(3) . . . . ?
C32 P2 C30 C31 170.7(17) . . . . ?
C32 P2 C34 C35 -67.0(18) . . . . ?
C12 P1 C10 C11 -94(2) . . . . ?
C12 P1 C14 C15 -45(2) . . . . ?
C14 P1 C10 C11 155.5(17) . . . . ?
C14 P1 C12 C13 171(2) . . . . ?
C9 O1 C6 C7 -169(3) . . . . ?
C9 O1 C6 C5 5(5) . . . . ?
C34 P2 C30 C31 -77(2) . . . . ?
C34 P2 C32 C33 -45(2) . . . . ?
C6 C7 C8 C3 -4(5) . . . . ?

loop_
_axis.id
_axis.type
_axis.equipment
_axis.parity
_axis.depends_on
_axis.zero
_axis.vector[1]
_axis.vector[2]
_axis.vector[3]
source . source . . . 0.99999995 0.00000000 0.00030037
omega rotation goniometer -1 . 0.33691000 0.00000000 0.00000000 1.00000000
kappa rotation goniometer -1 omega 0.00043000 -0.76615415 0.00000000 0.64265684
phi rotation goniometer -1 kappa . 0.00004800 0.00000000 1.00000000
theta rotation goniometer -1 . 0.40100000 0.00000000 0.00000000 1.00000000
matrixX general general . phi . 1.00000000 0.00000000 0.00000000
matrixY general general . phi . 0.00000000 1.00000000 0.00000000
matrixZ general general . phi . 0.00000000 0.00000000 1.00000000
dacX translation general . phi . 0.00000000 1.00000000 0.00000000
dacY translation general . phi . -1.00000000 0.00000000 0.00000000
dacZ translation general . phi . 0.00000000 0.00000000 1.00000000

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.362
_oxdiff_exptl_absorpt_empirical_full_min 0.822
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.65(5)
2 0.35(5)

# start Validation Reply Form
_vrf_PLAT029_appr6_1p64GPa       
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.737 Why?  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 38.5 deg.
;
_vrf_PLAT342_appr6_1p64GPa       
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03727 Ang.  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 38.5 deg.
;
_vrf_PLAT911_appr6_1p64GPa       
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        708 Report
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 38.5 deg.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-pentane/dichloromethane'
####################################################################### 
# 
# 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_appr4_0p32GPa
_database_code_depnum_ccdc_archive 'CCDC 2370878'
loop_
_audit_author_name
_audit_author_address
'Roza Jastrzebska'
;University of Warsaw
Poland
;
_audit_update_record             
;
2024-07-24 deposited with the CCDC.	2025-01-09 downloaded from the CCDC.
;
_audit_creation_date             2024-02-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H22 Au O P'
_chemical_formula_sum            'C15 H22 Au O P'
_chemical_formula_weight         446.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C15 H22 O P Au'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0013 0.0009 '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'
O O 0.0058 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0671 0.0586 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -0.6570 6.0260 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-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                   16.215(3)
_cell_length_b                   11.0942(12)
_cell_length_c                   17.732(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3189.9(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1269
_cell_measurement_temperature    295.40(16)
_cell_measurement_theta_max      24.6000
_cell_measurement_theta_min      2.4440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.034
_exptl_absorpt_correction_T_max  0.64452
_exptl_absorpt_correction_T_min  0.63711
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       sphere
_exptl_crystal_F_000             1712
_exptl_crystal_preparation       
'Mounted in a Diamond-Anvil Cell using silicone oil as pressure medium.,Luminescent'
_exptl_crystal_pressure_history  
'Pressurized to 0.32 GPa and left to stabilize over ? hours.'
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
High-pressure measurement at 0.32(5) GPa in a Merill-Basset Diamond Anvil Cell
with effective opening angle of 38 deg. and silicone oil used as a pressure medium.
Pressure determined by monitoring the shift of the ruby R1-fluorescence line.
;
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_unetI/netI     0.1092
_diffrn_reflns_Laue_measured_fraction_full 0.703
_diffrn_reflns_Laue_measured_fraction_max 0.688
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8296
_diffrn_reflns_point_group_measured_fraction_full 0.703
_diffrn_reflns_point_group_measured_fraction_max 0.688
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         20.514
_diffrn_reflns_theta_min         1.975
_diffrn_ambient_environment      'Diamond Anvil Cell filled with silicone oil'
_diffrn_ambient_pressure         320000
_diffrn_ambient_temperature      295.40(16)
_diffrn_crystal_treatment        
'pressurized rapidly in silicone oil as a hydrostatic medium'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0128
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.703
_diffrn_measured_fraction_theta_max 0.688
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      6.00  42.00   1.00   90.00    --   22.04 -39.00-167.00   36
  2  ω     10.00  36.00   1.00   90.00    --   22.04 -81.00-151.00   26
  3  ω    -27.00  10.00   1.00   90.00    --   22.04  39.00 167.00   37
  4  ω     10.00  35.00   1.00   90.00    --   22.04 -77.00  30.00   25
  5  ω    -18.00  22.00   1.00   90.00    --   22.04 -53.00-162.00   40
  6  ω    -41.00  -6.00   1.00   90.00    --   22.04 114.00 -45.00   35
  7  ω    -56.00 -31.00   1.00   90.00    --  -22.19 150.00 -64.00   25
  8  ω    -58.00 -25.00   1.00   90.00    --  -22.19 135.00 123.00   33
  9  ω   -107.00 -81.00   1.00   90.00    --  -22.19-160.00-120.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 
'Diamond Anvil Cell, effective opening angle 38 deg.'
_diffrn_orient_matrix_axis[1]    matrixX
_diffrn_orient_matrix_axis[2]    matrixY
_diffrn_orient_matrix_axis[3]    matrixZ
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0205790101
_diffrn_orient_matrix_UB_12      -0.0027264149
_diffrn_orient_matrix_UB_13      0.0252727070
_diffrn_orient_matrix_UB_21      -0.0037463354
_diffrn_orient_matrix_UB_22      0.0500986059
_diffrn_orient_matrix_UB_23      -0.0005056057
_diffrn_orient_matrix_UB_31      -0.0274023848
_diffrn_orient_matrix_UB_32      -0.0048782065
_diffrn_orient_matrix_UB_33      -0.0189292525
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.56087
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Ag) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                807
_reflns_number_total             2239
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2239
_refine_ls_number_restraints     228
_refine_ls_R_factor_all          0.1764
_refine_ls_R_factor_gt           0.0525
_refine_ls_restrained_S_all      0.884
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0161P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0953
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
O1A \\sim O1 \\sim C9A \\sim C9: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.7A
C3 \\sim C3A \\sim C4A \\sim C4 \\sim C5A \\sim C5 \\sim C6A \\sim C6 \\sim C7A
\\sim C7 \\sim C8A \\sim C8: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 1.7A
C8 \\sim C7 \\sim C4 \\sim C13 \\sim C3 \\sim C11 \\sim C5 \\sim C10 \\sim C1:
within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
C2 \\sim O1: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C11 \\sim C10 \\sim P1 \\sim C13 \\sim C12 \\sim C15 \\sim C14 \\sim C15A:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
3. Others
 Sof(H14C)=Sof(H14D)=Sof(C15A)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C9A)=
 Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(O1A)=Sof(C3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=
 Sof(H5A)=Sof(C6A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8A)=1-FVAR(1)
 Sof(C3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(C7)=Sof(H7)=Sof(C8)=
 Sof(H8)=Sof(O1)=Sof(H14A)=Sof(H14B)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C15)=Sof(H15D)=Sof(H15E)=Sof(H15F)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C10(H10A,H10B), C14(H14C,H14D), C14(H14A,H14B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C4A(H4A), C5A(H5A), C7A(H7A), C8A(H8A)
4.c Fitted hexagon refined as free rotating group:
 C3(C4,C5,C6,C7,C8), C3A(C4A,C5A,C6A,C7A,C8A)
4.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C11(H11A,H11B,H11C), C15A(H15A,H15B,H15C), C9(H9A,H9B,
 H9C), C9A(H9AA,H9AB,H9AC), C15(H15D,H15E,H15F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.38774(3) 0.75316(5) 0.32615(4) 0.0894(3) Uani 1 1 d . . . . .
P1 P 0.4012(3) 0.9299(3) 0.2617(3) 0.1010(18) Uani 1 1 d . U . . .
C3 C 0.383(2) 0.381(3) 0.449(2) 0.075(8) Uani 0.654(18) 1 d G U P A 1
C4 C 0.3223(19) 0.298(3) 0.430(2) 0.090(8) Uani 0.654(18) 1 d G U P A 1
H4 H 0.279261 0.321241 0.398238 0.108 Uiso 0.654(18) 1 calc R U P A 1
C5 C 0.3259(15) 0.181(3) 0.4570(16) 0.091(9) Uani 0.654(18) 1 d G U P A 1
H5 H 0.285300 0.125429 0.443826 0.109 Uiso 0.654(18) 1 calc R U P A 1
C6 C 0.3903(15) 0.146(2) 0.5041(14) 0.098(9) Uani 0.654(18) 1 d G U P A 1
C7 C 0.4510(14) 0.229(2) 0.5238(14) 0.098(9) Uani 0.654(18) 1 d G U P A 1
H7 H 0.494012 0.205464 0.555274 0.118 Uiso 0.654(18) 1 calc R U P A 1
C8 C 0.4474(16) 0.346(2) 0.496(2) 0.093(9) Uani 0.654(18) 1 d G U P A 1
H8 H 0.487974 0.401278 0.509687 0.112 Uiso 0.654(18) 1 calc R U P A 1
C12 C 0.3093(10) 1.0227(12) 0.2692(12) 0.131(7) Uani 1 1 d . U . . .
H12A H 0.263069 0.978899 0.247809 0.157 Uiso 1 1 calc R U . . .
H12B H 0.297406 1.036177 0.322156 0.157 Uiso 1 1 calc R U . . .
O1 O 0.3988(18) 0.0327(18) 0.5298(18) 0.135(8) Uani 0.654(18) 1 d . U P A 1
C2 C 0.3773(8) 0.5017(12) 0.4107(9) 0.074(5) Uani 1 1 d . . . . .
C1 C 0.3814(9) 0.5990(11) 0.3827(10) 0.092(6) Uani 1 1 d . . . . .
C10 C 0.4235(11) 0.9100(13) 0.1626(12) 0.126(7) Uani 1 1 d . U . . .
H10A H 0.432879 0.988498 0.140172 0.151 Uiso 1 1 calc R U . . .
H10B H 0.474061 0.863948 0.157693 0.151 Uiso 1 1 calc R U . . .
C13 C 0.3163(11) 1.1472(13) 0.2289(12) 0.172(9) Uani 1 1 d . U . . .
H13A H 0.321437 1.135046 0.175555 0.258 Uiso 1 1 calc R U . . .
H13B H 0.363948 1.189236 0.247355 0.258 Uiso 1 1 calc R U . . .
H13C H 0.267742 1.194028 0.239141 0.258 Uiso 1 1 calc R U . . .
C11 C 0.3559(14) 0.8465(16) 0.1190(14) 0.195(11) Uani 1 1 d . U . . .
H11A H 0.377867 0.816290 0.072406 0.292 Uiso 1 1 calc R U . . .
H11B H 0.312159 0.902409 0.108497 0.292 Uiso 1 1 calc R U . . .
H11C H 0.334817 0.780719 0.148373 0.292 Uiso 1 1 calc R U . . .
C14 C 0.4879(14) 1.0201(16) 0.2959(14) 0.145(9) Uani 1 1 d . U . . .
H14C H 0.538636 0.975088 0.289139 0.174 Uiso 0.346(18) 1 calc R U P A 2
H14D H 0.491839 1.093292 0.266186 0.174 Uiso 0.346(18) 1 calc R U P A 2
H14A H 0.492685 1.093157 0.266160 0.174 Uiso 0.654(18) 1 calc R U P A 1
H14B H 0.478670 1.042688 0.348018 0.174 Uiso 0.654(18) 1 calc R U P A 1
C15A C 0.478(4) 1.054(6) 0.382(5) 0.23(3) Uani 0.346(18) 1 d . U P A 2
H15A H 0.446729 1.127706 0.386386 0.339 Uiso 0.346(18) 1 calc R U P A 2
H15B H 0.531165 1.065186 0.404397 0.339 Uiso 0.346(18) 1 calc R U P A 2
H15C H 0.449101 0.990688 0.407891 0.339 Uiso 0.346(18) 1 calc R U P A 2
C9 C 0.345(2) -0.055(3) 0.508(2) 0.138(10) Uani 0.654(18) 1 d . U P A 1
H9A H 0.360876 -0.085378 0.459146 0.207 Uiso 0.654(18) 1 calc R U P A 1
H9B H 0.290174 -0.021074 0.504062 0.207 Uiso 0.654(18) 1 calc R U P A 1
H9C H 0.344688 -0.119061 0.543720 0.207 Uiso 0.654(18) 1 calc R U P A 1
C9A C 0.291(4) -0.032(5) 0.545(4) 0.136(11) Uani 0.346(18) 1 d . U P A 2
H9AA H 0.292734 -0.033241 0.490864 0.204 Uiso 0.346(18) 1 calc R U P A 2
H9AB H 0.235361 -0.019501 0.561501 0.204 Uiso 0.346(18) 1 calc R U P A 2
H9AC H 0.310518 -0.108299 0.563982 0.204 Uiso 0.346(18) 1 calc R U P A 2
O1A O 0.347(3) 0.071(4) 0.575(3) 0.134(9) Uani 0.346(18) 1 d . U P A 2
C3A C 0.364(4) 0.383(6) 0.441(4) 0.077(11) Uani 0.346(18) 1 d G U P A 2
C4A C 0.301(4) 0.303(6) 0.422(4) 0.096(11) Uani 0.346(18) 1 d G U P A 2
H4A H 0.265590 0.320878 0.382806 0.115 Uiso 0.346(18) 1 calc R U P A 2
C5A C 0.291(3) 0.197(5) 0.463(3) 0.098(13) Uani 0.346(18) 1 d G U P A 2
H5A H 0.249218 0.143582 0.450548 0.118 Uiso 0.346(18) 1 calc R U P A 2
C6A C 0.344(3) 0.170(4) 0.522(3) 0.091(12) Uani 0.346(18) 1 d G U P A 2
C7A C 0.407(2) 0.250(5) 0.541(3) 0.091(11) Uani 0.346(18) 1 d G U P A 2
H7A H 0.442685 0.232528 0.580770 0.109 Uiso 0.346(18) 1 calc R U P A 2
C8A C 0.417(3) 0.356(5) 0.501(4) 0.084(11) Uani 0.346(18) 1 d G U P A 2
H8A H 0.459058 0.409826 0.513029 0.101 Uiso 0.346(18) 1 calc R U P A 2
C15 C 0.5692(17) 0.944(3) 0.2892(17) 0.145(14) Uani 0.654(18) 1 d . U P A 1
H15D H 0.587151 0.920453 0.338603 0.218 Uiso 0.654(18) 1 calc R U P A 1
H15E H 0.611290 0.992119 0.265677 0.218 Uiso 0.654(18) 1 calc R U P A 1
H15F H 0.558995 0.873715 0.259243 0.218 Uiso 0.654(18) 1 calc R U P A 1


_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 2.280(4) . ?
Au1 C1 1.985(15) . ?
P1 C12 1.818(14) . ?
P1 C10 1.81(2) . ?
P1 C14 1.828(19) . ?
C3 C4 1.3900 . ?
C3 C8 1.3900 . ?
C3 C2 1.51(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C6 O1 1.34(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.3900 . ?
C8 H8 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.559(17) . ?
O1 C9 1.37(3) . ?
C2 C1 1.190(16) . ?
C2 C3A 1.44(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.52(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C14 H14C 0.9700 . ?
C14 H14D 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15A 1.59(8) . ?
C14 C15 1.57(3) . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C9A O1A 1.55(6) . ?
O1A C6A 1.45(6) . ?
C3A C4A 1.3900 . ?
C3A C8A 1.3900 . ?
C4A H4A 0.9300 . ?
C4A C5A 1.3900 . ?
C5A H5A 0.9300 . ?
C5A C6A 1.3900 . ?
C6A C7A 1.3900 . ?
C7A H7A 0.9300 . ?
C7A C8A 1.3900 . ?
C8A H8A 0.9300 . ?
C15 H15D 0.9600 . ?
C15 H15E 0.9600 . ?
C15 H15F 0.9600 . ?

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 P1 177.4(5) . . ?
C12 P1 Au1 111.8(6) . . ?
C12 P1 C14 107.2(10) . . ?
C10 P1 Au1 113.7(5) . . ?
C10 P1 C12 107.7(9) . . ?
C10 P1 C14 103.6(10) . . ?
C14 P1 Au1 112.2(7) . . ?
C4 C3 C8 120.0 . . ?
C4 C3 C2 115.3(19) . . ?
C8 C3 C2 124.4(18) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 120.0 . . ?
O1 C6 C5 123(2) . . ?
O1 C6 C7 117(2) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C3 C8 H8 120.0 . . ?
C7 C8 C3 120.0 . . ?
C7 C8 H8 120.0 . . ?
P1 C12 H12A 108.7 . . ?
P1 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 P1 114.1(11) . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
C6 O1 C9 120(3) . . ?
C1 C2 C3 173(2) . . ?
C1 C2 C3A 174(3) . . ?
C2 C1 Au1 174.3(16) . . ?
P1 C10 H10A 108.7 . . ?
P1 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 P1 114.1(17) . . ?
C11 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P1 C14 H14C 109.3 . . ?
P1 C14 H14D 109.3 . . ?
P1 C14 H14A 109.9 . . ?
P1 C14 H14B 109.9 . . ?
H14C C14 H14D 107.9 . . ?
H14A C14 H14B 108.3 . . ?
C15A C14 P1 112(3) . . ?
C15A C14 H14C 109.3 . . ?
C15A C14 H14D 109.3 . . ?
C15 C14 P1 109.1(16) . . ?
C15 C14 H14A 109.9 . . ?
C15 C14 H14B 109.9 . . ?
C14 C15A H15A 109.5 . . ?
C14 C15A H15B 109.5 . . ?
C14 C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
O1A C9A H9AA 109.5 . . ?
O1A C9A H9AB 109.5 . . ?
O1A C9A H9AC 109.5 . . ?
C6A O1A C9A 109(4) . . ?
C4A C3A C2 127(4) . . ?
C4A C3A C8A 120.0 . . ?
C8A C3A C2 113(4) . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C5A C6A O1A 132(4) . . ?
C7A C6A O1A 108(4) . . ?
C7A C6A C5A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C6A C7A C8A 120.0 . . ?
C8A C7A H7A 120.0 . . ?
C3A C8A H8A 120.0 . . ?
C7A C8A C3A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
C14 C15 H15D 109.5 . . ?
C14 C15 H15E 109.5 . . ?
C14 C15 H15F 109.5 . . ?
H15D C15 H15E 109.5 . . ?
H15D C15 H15F 109.5 . . ?
H15E C15 H15F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 P1 C12 C13 177.6(13) . . . . ?
Au1 P1 C10 C11 63.2(14) . . . . ?
Au1 P1 C14 C15A -60(3) . . . . ?
Au1 P1 C14 C15 57.8(17) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C3 C8 C7 0.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C4 C5 C6 O1 -177(3) . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C5 C6 O1 C9 3(4) . . . . ?
C6 C7 C8 C3 0.0 . . . . ?
C7 C6 O1 C9 -175(2) . . . . ?
C8 C3 C4 C5 0.0 . . . . ?
C12 P1 C10 C11 -61.3(14) . . . . ?
C12 P1 C14 C15A 63(4) . . . . ?
C12 P1 C14 C15 -179.1(15) . . . . ?
O1 C6 C7 C8 177(2) . . . . ?
C2 C3 C4 C5 174(3) . . . . ?
C2 C3 C8 C7 -174(4) . . . . ?
C2 C3A C4A C5A -173(7) . . . . ?
C2 C3A C8A C7A 174(6) . . . . ?
C10 P1 C12 C13 -56.8(17) . . . . ?
C10 P1 C14 C15A 177(3) . . . . ?
C10 P1 C14 C15 -65.3(17) . . . . ?
C14 P1 C12 C13 54.2(19) . . . . ?
C14 P1 C10 C11 -174.7(13) . . . . ?
C9A O1A C6A C5A 15(6) . . . . ?
C9A O1A C6A C7A -167(3) . . . . ?
O1A C6A C7A C8A -178(4) . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C4A C3A C8A C7A 0.0 . . . . ?
C4A C5A C6A O1A 178(5) . . . . ?
C4A C5A C6A C7A 0.0 . . . . ?
C5A C6A C7A C8A 0.0 . . . . ?
C6A C7A C8A C3A 0.0 . . . . ?
C8A C3A C4A C5A 0.0 . . . . ?

loop_
_axis.id
_axis.type
_axis.equipment
_axis.parity
_axis.depends_on
_axis.zero
_axis.vector[1]
_axis.vector[2]
_axis.vector[3]
source . source . . . 0.99999993 0.00000000 0.00037559
omega rotation goniometer -1 . 0.36226000 0.00000000 0.00000000 1.00000000
kappa rotation goniometer -1 omega -0.01457000 -0.76608180 0.00000000
0.64274309
phi rotation goniometer -1 kappa . 0.00014120 0.00000000 0.99999999
theta rotation goniometer -1 . 0.42200000 0.00000000 0.00000000 1.00000000
matrixX general general . phi . 1.00000000 0.00000000 0.00000000
matrixY general general . phi . 0.00000000 1.00000000 0.00000000
matrixZ general general . phi . 0.00000000 0.00000000 1.00000000
dacX translation general . phi . 0.00000000 1.00000000 0.00000000
dacY translation general . phi . -1.00000000 0.00000000 0.00000000
dacZ translation general . phi . 0.00000000 0.00000000 1.00000000

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.874
_oxdiff_exptl_absorpt_empirical_full_min 0.525

# start Validation Reply Form
_vrf_PLAT029_appr4_0p32GPa       
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.703 Why?  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 38 deg.
;
_vrf_PLAT026_appr4_0p32GPa       
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        36% Check 
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 38 deg.
;
_vrf_PLAT342_appr4_0p32GPa       
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.023 Ang.  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 38 deg.
;
_vrf_PLAT911_appr4_0p32GPa       
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        720 Report
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 38 deg.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-pentane/dichloromethane'
