# 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. 
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#######################################################################

data_0002_1p62GPa
_database_code_depnum_ccdc_archive 'CCDC 2370902'
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 -0.0011 0.0005 '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 -0.0014 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0222 0.0304 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -1.2602 3.5750 '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                   17.0210(5)
_cell_length_b                   9.85683(19)
_cell_length_c                   16.7157(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2804.45(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2769
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.0440
_cell_measurement_theta_min      1.5460
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.995
_exptl_absorpt_coefficient_mu    2.577
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88383
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.114
_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 daphne-7575 as pressure medium.,Luminescent'
_exptl_crystal_pressure_history  
'Pressurized to 1.62 GPa and left to stabilize over ? hours.'
_exptl_crystal_size_max          0.002
_exptl_crystal_size_mid          0.0015
_exptl_crystal_size_min          0.001
_exptl_special_details           
;
High-pressure measurement at 1.62(5) GPa in a Merill-Basset Diamond Anvil Cell
with effective opening angle of 39 deg. and daphne-7575 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  0.0308
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_Laue_measured_fraction_full 0.808
_diffrn_reflns_Laue_measured_fraction_max 0.536
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10170
_diffrn_reflns_point_group_measured_fraction_full 0.749
_diffrn_reflns_point_group_measured_fraction_max 0.454
_diffrn_reflns_theta_full        14.241
_diffrn_reflns_theta_max         21.587
_diffrn_reflns_theta_min         1.546
_diffrn_ambient_environment      'Diamond Anvil Cell filled with daphne-7575'
_diffrn_ambient_pressure         1620000
_diffrn_ambient_temperature      293(2)
_diffrn_crystal_treatment        
'pressurized rapidly in daphne-7575 as a hydrostatic medium'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 13.3333
_diffrn_measured_fraction_theta_full 0.808
_diffrn_measured_fraction_theta_max 0.536
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  39.00   0.50    1.00    --    0.00   0.00   0.00  156
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_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      0.0193630512
_diffrn_orient_matrix_UB_12      0.0211241915
_diffrn_orient_matrix_UB_13      0.0075416112
_diffrn_orient_matrix_UB_21      0.0138128207
_diffrn_orient_matrix_UB_22      -0.0332979437
_diffrn_orient_matrix_UB_23      -0.0043257544
_diffrn_orient_matrix_UB_31      0.0037710185
_diffrn_orient_matrix_UB_32      0.0132409814
_diffrn_orient_matrix_UB_33      -0.0229407566
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.410
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.625
_reflns_Friedel_fraction_full    0.682
_reflns_Friedel_fraction_max     0.365
_reflns_number_gt                5773
_reflns_number_total             7714
_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         1.722
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.175
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.30(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         7714
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0412
_refine_ls_restrained_S_all      0.982
_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)+(0.0416P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1116
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.70(4)
 0.30(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     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 0.63354(3) -0.00832(3) 0.42041(2) 0.03550(11) Uani 1 1 d . . . . .
Au1 Au 0.37760(3) 0.70738(4) 0.07776(2) 0.03575(11) Uani 1 1 d . . . . .
P1 P 0.37750(18) 0.9041(5) 0.00533(16) 0.0315(9) Uani 1 1 d . . . . .
P2 P 0.62810(18) -0.1975(5) 0.49742(17) 0.0310(9) Uani 1 1 d . . . . .
C23 C 0.6351(8) 0.4153(15) 0.3037(7) 0.037(3) Uani 1 1 d . . . . .
C21 C 0.6345(9) 0.1689(14) 0.3637(7) 0.042(3) Uani 1 1 d . . . . .
C26 C 0.6368(8) 0.6732(12) 0.2336(6) 0.036(3) Uani 1 1 d . . . . .
C22 C 0.6348(8) 0.2855(16) 0.3372(7) 0.038(3) Uani 1 1 d . . . . .
O2 O 0.6431(7) 0.7953(11) 0.1970(6) 0.054(3) Uani 1 1 d . . . . .
C1 C 0.3790(9) 0.5249(16) 0.1319(9) 0.047(4) Uani 1 1 d . . . . .
C2 C 0.3796(8) 0.4131(16) 0.1583(7) 0.038(3) Uani 1 1 d . . . . .
C27 C 0.5671(8) 0.6211(10) 0.2622(6) 0.036(2) Uani 1 1 d . . . . .
H27 H 0.520738 0.670500 0.257799 0.043 Uiso 1 1 calc R U . . .
C24 C 0.7042(7) 0.4726(10) 0.2746(6) 0.037(2) Uani 1 1 d . . . . .
H24 H 0.750723 0.423614 0.278656 0.044 Uiso 1 1 calc R U . . .
C28 C 0.5671(7) 0.4939(12) 0.2978(5) 0.039(2) Uani 1 1 d . . . . .
H28 H 0.520307 0.459868 0.318340 0.047 Uiso 1 1 calc R U . . .
C25 C 0.7060(8) 0.5972(13) 0.2405(7) 0.043(3) Uani 1 1 d . . . . .
H25 H 0.753236 0.632351 0.221690 0.052 Uiso 1 1 calc R U . . .
C7 C 0.4503(9) 0.1103(12) 0.2716(6) 0.042(3) Uani 1 1 d . . . . .
H7 H 0.493765 0.084485 0.301749 0.050 Uiso 1 1 calc R U . . .
C8 C 0.4477(9) 0.2362(11) 0.2369(7) 0.043(3) Uani 1 1 d . . . . .
H8 H 0.490129 0.294903 0.242475 0.051 Uiso 1 1 calc R U . . .
C3 C 0.3812(7) 0.2775(14) 0.1926(6) 0.031(2) Uani 1 1 d . . . . .
C10 C 0.4046(9) 0.8705(11) -0.0980(6) 0.041(3) Uani 1 1 d . . . . .
H10A H 0.380610 0.938349 -0.132209 0.049 Uiso 1 1 calc R U . . .
H10B H 0.461129 0.878217 -0.103536 0.049 Uiso 1 1 calc R U . . .
C11 C 0.3785(8) 0.7285(13) -0.1257(7) 0.045(3) Uani 1 1 d . . . . .
H11A H 0.404336 0.706464 -0.175106 0.068 Uiso 1 1 calc R U . . .
H11B H 0.322679 0.727791 -0.133587 0.068 Uiso 1 1 calc R U . . .
H11C H 0.392389 0.662805 -0.085749 0.068 Uiso 1 1 calc R U . . .
C31 C 0.6626(10) -0.0360(11) 0.6288(7) 0.047(3) Uani 1 1 d . . . . .
H31A H 0.674840 0.034140 0.590959 0.070 Uiso 1 1 calc R U . . .
H31B H 0.694575 -0.024950 0.675680 0.070 Uiso 1 1 calc R U . . .
H31C H 0.608169 -0.030232 0.643360 0.070 Uiso 1 1 calc R U . . .
C30 C 0.6788(8) -0.1731(10) 0.5916(6) 0.036(2) Uani 1 1 d . . . . .
H30A H 0.662792 -0.243599 0.628697 0.043 Uiso 1 1 calc R U . . .
H30B H 0.734929 -0.182449 0.582903 0.043 Uiso 1 1 calc R U . . .
O1 O 0.3975(8) -0.1014(11) 0.3005(7) 0.066(3) Uani 1 1 d . . . . .
C4 C 0.3191(7) 0.1852(11) 0.1836(6) 0.037(2) Uani 1 1 d . . . . .
H4 H 0.274852 0.210717 0.154671 0.045 Uiso 1 1 calc R U . . .
C32 C 0.6691(9) -0.3514(11) 0.4554(6) 0.045(3) Uani 1 1 d . . . . .
H32A H 0.647219 -0.364537 0.402399 0.054 Uiso 1 1 calc R U . . .
H32B H 0.725364 -0.339360 0.449430 0.054 Uiso 1 1 calc R U . . .
C12 C 0.2830(7) 0.9883(14) -0.0011(7) 0.043(2) Uani 1 1 d . . . . .
H12A H 0.267198 1.015947 0.052244 0.051 Uiso 1 1 calc R U . . .
H12B H 0.288835 1.069701 -0.033114 0.051 Uiso 1 1 calc R U . . .
C14 C 0.4464(8) 1.0331(10) 0.0370(6) 0.036(2) Uani 1 1 d . . . . .
H14A H 0.439735 1.048862 0.093876 0.043 Uiso 1 1 calc R U . . .
H14B H 0.499440 0.999750 0.028699 0.043 Uiso 1 1 calc R U . . .
C9 C 0.3480(10) -0.2077(14) 0.2819(8) 0.055(4) Uani 1 1 d . . . . .
H9A H 0.356331 -0.234629 0.227330 0.082 Uiso 1 1 calc R U . . .
H9B H 0.294411 -0.179502 0.288677 0.082 Uiso 1 1 calc R U . . .
H9C H 0.358749 -0.282952 0.316647 0.082 Uiso 1 1 calc R U . . .
C35 C 0.4745(9) -0.2659(12) 0.4540(7) 0.047(3) Uani 1 1 d . . . . .
H35A H 0.477638 -0.191821 0.416841 0.071 Uiso 1 1 calc R U . . .
H35B H 0.421186 -0.276094 0.471812 0.071 Uiso 1 1 calc R U . . .
H35C H 0.491375 -0.347886 0.428278 0.071 Uiso 1 1 calc R U . . .
C34 C 0.5277(8) -0.2366(12) 0.5263(6) 0.040(3) Uani 1 1 d . . . . .
H34A H 0.527914 -0.315126 0.561300 0.048 Uiso 1 1 calc R U . . .
H34B H 0.506305 -0.160770 0.556117 0.048 Uiso 1 1 calc R U . . .
C6 C 0.3875(9) 0.0213(14) 0.2615(7) 0.040(3) Uani 1 1 d . . . . .
C5 C 0.3224(8) 0.0573(11) 0.2170(7) 0.041(3) Uani 1 1 d . . . . .
H5 H 0.281405 -0.003739 0.209623 0.049 Uiso 1 1 calc R U . . .
C33 C 0.6546(11) -0.4783(12) 0.5041(9) 0.062(5) Uani 1 1 d . . . . .
H33A H 0.677402 -0.554944 0.477340 0.093 Uiso 1 1 calc R U . . .
H33B H 0.599024 -0.492250 0.509886 0.093 Uiso 1 1 calc R U . . .
H33C H 0.678017 -0.468365 0.556008 0.093 Uiso 1 1 calc R U . . .
C15 C 0.4369(10) 1.1679(12) -0.0073(8) 0.053(4) Uani 1 1 d . . . . .
H15A H 0.442443 1.152986 -0.063822 0.079 Uiso 1 1 calc R U . . .
H15B H 0.476525 1.230383 0.010395 0.079 Uiso 1 1 calc R U . . .
H15C H 0.385865 1.204847 0.003566 0.079 Uiso 1 1 calc R U . . .
C13 C 0.2200(9) 0.9035(13) -0.0362(7) 0.053(3) Uani 1 1 d . . . . .
H13A H 0.229507 0.891892 -0.092392 0.080 Uiso 1 1 calc R U . . .
H13B H 0.170193 0.947171 -0.028477 0.080 Uiso 1 1 calc R U . . .
H13C H 0.219535 0.816391 -0.010475 0.080 Uiso 1 1 calc R U . . .
C29 C 0.5752(11) 0.8834(14) 0.1996(9) 0.062(4) Uani 1 1 d . . . . .
H29A H 0.536378 0.851411 0.162421 0.094 Uiso 1 1 calc R U . . .
H29B H 0.590549 0.973990 0.185404 0.094 Uiso 1 1 calc R U . . .
H29C H 0.553577 0.883290 0.252618 0.094 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 2.268(4) . ?
Au2 C21 1.988(12) . ?
Au1 P1 2.286(5) . ?
Au1 C1 2.013(17) . ?
P1 C10 1.818(11) . ?
P1 C12 1.812(12) . ?
P1 C14 1.810(12) . ?
P2 C30 1.812(10) . ?
P2 C32 1.811(12) . ?
P2 C34 1.817(14) . ?
C23 C22 1.40(2) . ?
C23 C24 1.393(17) . ?
C23 C28 1.396(17) . ?
C21 C22 1.231(19) . ?
C26 O2 1.355(15) . ?
C26 C27 1.378(18) . ?
C26 C25 1.401(19) . ?
O2 C29 1.447(18) . ?
C1 C2 1.19(2) . ?
C2 C3 1.45(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.388(15) . ?
C24 H24 0.9300 . ?
C24 C25 1.354(15) . ?
C28 H28 0.9300 . ?
C25 H25 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.370(15) . ?
C7 C6 1.394(19) . ?
C8 H8 0.9300 . ?
C8 C3 1.413(17) . ?
C3 C4 1.402(18) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.539(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 1.513(14) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
O1 C9 1.381(19) . ?
O1 C6 1.384(17) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(15) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.513(17) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.481(17) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.530(15) . ?
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 1.538(14) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C6 C5 1.381(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 173.6(4) . . ?
C1 Au1 P1 174.7(4) . . ?
C10 P1 Au1 110.4(4) . . ?
C12 P1 Au1 114.9(4) . . ?
C12 P1 C10 104.6(6) . . ?
C14 P1 Au1 116.1(4) . . ?
C14 P1 C10 104.0(6) . . ?
C14 P1 C12 105.7(6) . . ?
C30 P2 Au2 111.4(4) . . ?
C30 P2 C34 104.2(5) . . ?
C32 P2 Au2 116.9(4) . . ?
C32 P2 C30 105.3(6) . . ?
C32 P2 C34 106.7(6) . . ?
C34 P2 Au2 111.3(4) . . ?
C24 C23 C22 121.0(12) . . ?
C24 C23 C28 116.8(13) . . ?
C28 C23 C22 122.2(12) . . ?
C22 C21 Au2 172.5(11) . . ?
O2 C26 C27 123.8(12) . . ?
O2 C26 C25 116.4(12) . . ?
C27 C26 C25 119.8(11) . . ?
C21 C22 C23 177.4(13) . . ?
C26 O2 C29 117.1(11) . . ?
C2 C1 Au1 175.1(12) . . ?
C1 C2 C3 178.5(15) . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 119.0(11) . . ?
C28 C27 H27 120.5 . . ?
C23 C24 H24 118.9 . . ?
C25 C24 C23 122.3(12) . . ?
C25 C24 H24 118.9 . . ?
C23 C28 H28 118.9 . . ?
C27 C28 C23 122.1(11) . . ?
C27 C28 H28 118.9 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 120.0(11) . . ?
C24 C25 H25 120.0 . . ?
C8 C7 H7 120.2 . . ?
C8 C7 C6 119.6(11) . . ?
C6 C7 H7 120.2 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C3 120.6(12) . . ?
C3 C8 H8 119.7 . . ?
C8 C3 C2 119.1(12) . . ?
C4 C3 C2 122.7(10) . . ?
C4 C3 C8 118.2(11) . . ?
P1 C10 H10A 109.2 . . ?
P1 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 P1 112.2(8) . . ?
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 109.0 . . ?
P2 C30 H30B 109.0 . . ?
C31 C30 P2 112.9(8) . . ?
C31 C30 H30A 109.0 . . ?
C31 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C9 O1 C6 118.8(11) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.3(11) . . ?
C5 C4 H4 119.4 . . ?
P2 C32 H32A 108.5 . . ?
P2 C32 H32B 108.5 . . ?
H32A C32 H32B 107.5 . . ?
C33 C32 P2 114.9(9) . . ?
C33 C32 H32A 108.5 . . ?
C33 C32 H32B 108.5 . . ?
P1 C12 H12A 108.7 . . ?
P1 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 P1 114.0(10) . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
P1 C14 H14A 108.9 . . ?
P1 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 P1 113.6(9) . . ?
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 109.1 . . ?
P2 C34 H34B 109.1 . . ?
C35 C34 P2 112.7(7) . . ?
C35 C34 H34A 109.1 . . ?
C35 C34 H34B 109.1 . . ?
H34A C34 H34B 107.8 . . ?
O1 C6 C7 113.5(12) . . ?
C5 C6 C7 121.3(12) . . ?
C5 C6 O1 125.3(13) . . ?
C4 C5 C6 119.1(12) . . ?
C4 C5 H5 120.5 . . ?
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 42.2(10) . . . . ?
Au2 P2 C32 C33 -172.3(9) . . . . ?
Au2 P2 C34 C35 61.7(9) . . . . ?
Au1 P1 C10 C11 31.0(11) . . . . ?
Au1 P1 C12 C13 -58.0(10) . . . . ?
Au1 P1 C14 C15 -173.2(8) . . . . ?
C23 C24 C25 C26 0.0(16) . . . . ?
C26 C27 C28 C23 -1.7(15) . . . . ?
C22 C23 C24 C25 178.8(10) . . . . ?
C22 C23 C28 C27 -177.9(11) . . . . ?
O2 C26 C27 C28 179.1(10) . . . . ?
O2 C26 C25 C24 -178.3(10) . . . . ?
C2 C3 C4 C5 -179.9(10) . . . . ?
C27 C26 O2 C29 9.9(18) . . . . ?
C27 C26 C25 C24 0.6(17) . . . . ?
C24 C23 C28 C27 2.1(16) . . . . ?
C28 C23 C24 C25 -1.3(16) . . . . ?
C25 C26 O2 C29 -171.3(12) . . . . ?
C25 C26 C27 C28 0.3(16) . . . . ?
C7 C8 C3 C2 178.4(10) . . . . ?
C7 C8 C3 C4 -1.5(17) . . . . ?
C7 C6 C5 C4 -1.5(19) . . . . ?
C8 C7 C6 O1 -179.3(11) . . . . ?
C8 C7 C6 C5 0.0(19) . . . . ?
C8 C3 C4 C5 0.0(16) . . . . ?
C3 C4 C5 C6 1.5(17) . . . . ?
C10 P1 C12 C13 63.2(11) . . . . ?
C10 P1 C14 C15 65.3(10) . . . . ?
C30 P2 C32 C33 63.5(12) . . . . ?
C30 P2 C34 C35 -178.2(8) . . . . ?
O1 C6 C5 C4 177.7(11) . . . . ?
C32 P2 C30 C31 169.9(10) . . . . ?
C32 P2 C34 C35 -67.0(9) . . . . ?
C12 P1 C10 C11 -93.1(10) . . . . ?
C12 P1 C14 C15 -44.6(10) . . . . ?
C14 P1 C10 C11 156.3(10) . . . . ?
C14 P1 C12 C13 172.6(9) . . . . ?
C9 O1 C6 C7 -166.6(13) . . . . ?
C9 O1 C6 C5 14(2) . . . . ?
C34 P2 C30 C31 -77.9(10) . . . . ?
C34 P2 C32 C33 -46.9(12) . . . . ?
C6 C7 C8 C3 1.5(18) . . . . ?

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 . . . 1.00000000 0.00000000 0.00000000
omega rotation goniometer -1 . -0.00106000 0.00000000 0.00000000 1.00000000
kappa rotation goniometer -1 omega 0.00000000 -0.76604444 0.00000000 0.64278761
phi rotation goniometer -1 kappa . 0.00000000 0.00000000 1.00000000
theta rotation goniometer -1 . 0.00200000 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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.181
_oxdiff_exptl_absorpt_empirical_full_min 0.856
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.70(4)
2 0.30(4)

# start Validation Reply Form
_vrf_PLAT029_0002_1p62GPa        
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.808 Why?  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 39 deg.
;
_vrf_PLAT911_0002_1p62GPa        
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        515 Report
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 39 deg.
;
_vrf_PLAT974_0002_1p62GPa        
;
PROBLEM: Check Calcd Negative Resid. Density on       Au1      -1.72 eA-3  
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_0021_3p30GPa
_database_code_depnum_ccdc_archive 'CCDC 2370936'
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 -0.0001 0.0005 '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 0.0016 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0342 0.0304 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -0.4672 3.5799 '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                   16.5751(3)
_cell_length_b                   9.7432(2)
_cell_length_c                   16.0297(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2588.71(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3640
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.3400
_cell_measurement_theta_min      1.5970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.791
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60280
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.290
_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 Daphne-7575 as pressure medium.,Luminescent'
_exptl_crystal_pressure_history  
'Pressurized to 3.30 GPa and left to stabilize over ? hours.'
_exptl_crystal_size_max          0.004
_exptl_crystal_size_mid          0.0015
_exptl_crystal_size_min          0.001
_exptl_special_details           
;
High-pressure measurement at 3.30(5) GPa in a Merill-Basset Diamond Anvil Cell
with effective opening angle of 39 deg. and Daphne-7575 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  0.0272
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.825
_diffrn_reflns_Laue_measured_fraction_max 0.509
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9352
_diffrn_reflns_point_group_measured_fraction_full 0.825
_diffrn_reflns_point_group_measured_fraction_max 0.509
_diffrn_reflns_theta_full        14.241
_diffrn_reflns_theta_max         21.765
_diffrn_reflns_theta_min         1.628
_diffrn_ambient_environment      'Diamond Anvil Cell filled with Daphne-7575'
_diffrn_ambient_pressure         3300000
_diffrn_ambient_temperature      293(2)
_diffrn_crystal_treatment        
'pressurized rapidly in Daphne-7575 as a hydrostatic medium'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 13.3333
_diffrn_measured_fraction_theta_full 0.825
_diffrn_measured_fraction_theta_max 0.509
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  39.00   0.50    1.00    --    0.00   0.00   0.00  156
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_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      -0.0160011292
_diffrn_orient_matrix_UB_12      -0.0104273331
_diffrn_orient_matrix_UB_13      0.0184639376
_diffrn_orient_matrix_UB_21      -0.0184161677
_diffrn_orient_matrix_UB_22      -0.0000037858
_diffrn_orient_matrix_UB_23      -0.0170651856
_diffrn_orient_matrix_UB_31      0.0040995788
_diffrn_orient_matrix_UB_32      -0.0407567951
_diffrn_orient_matrix_UB_33      -0.0047200834
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.410
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3232
_reflns_number_total             4079
_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         2.768
_refine_diff_density_min         -2.263
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         4079
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0321
_refine_ls_restrained_S_all      1.093
_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)+(0.0526P)²+0.4586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1010
_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.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B), C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C4(H4), C5(H5)
2.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 0.38445(2) 0.87816(2) 0.34504(2) 0.02861(7) Uani 1 1 d . . . . .
P1 P 0.37744(6) 1.07286(10) 0.26778(7) 0.0254(2) Uani 1 1 d . . . . .
O1 O 0.3361(2) 0.0567(3) 0.5571(2) 0.0411(8) Uani 1 1 d . . . . .
C6 C 0.3524(3) 0.1793(4) 0.5195(3) 0.0300(8) Uani 1 1 d . . . . .
C3 C 0.3761(3) 0.4391(4) 0.4499(3) 0.0277(7) Uani 1 1 d . . . . .
C10 C 0.3912(3) 1.0299(4) 0.1588(2) 0.0288(8) Uani 1 1 d . . . . .
H10A H 0.361816 1.095653 0.125009 0.035 Uiso 1 1 calc R U . . .
H10B H 0.447966 1.038374 0.144981 0.035 Uiso 1 1 calc R U . . .
C8 C 0.4419(3) 0.3570(4) 0.4745(3) 0.0281(8) Uani 1 1 d . . . . .
H8 H 0.494044 0.390156 0.467270 0.034 Uiso 1 1 calc R U . . .
C2 C 0.3875(3) 0.5753(4) 0.4195(3) 0.0318(9) Uani 1 1 d . . . . .
C12 C 0.2811(3) 1.1615(4) 0.2720(3) 0.0349(9) Uani 1 1 d . . . . .
H12A H 0.269468 1.187458 0.329135 0.042 Uiso 1 1 calc R U . . .
H12B H 0.283974 1.244626 0.238786 0.042 Uiso 1 1 calc R U . . .
C7 C 0.4310(3) 0.2294(4) 0.5090(3) 0.0317(8) Uani 1 1 d . . . . .
H7 H 0.475129 0.176926 0.525205 0.038 Uiso 1 1 calc R U . . .
C15 C 0.4375(3) 1.3373(4) 0.2485(4) 0.0394(10) Uani 1 1 d . . . . .
H15A H 0.413430 1.323938 0.194577 0.059 Uiso 1 1 calc R U . . .
H15B H 0.486536 1.388709 0.242536 0.059 Uiso 1 1 calc R U . . .
H15C H 0.400709 1.386893 0.283612 0.059 Uiso 1 1 calc R U . . .
C14 C 0.4559(3) 1.1991(4) 0.2874(3) 0.0316(8) Uani 1 1 d . . . . .
H14A H 0.462252 1.210534 0.347136 0.038 Uiso 1 1 calc R U . . .
H14B H 0.506585 1.165233 0.265255 0.038 Uiso 1 1 calc R U . . .
C4 C 0.2991(3) 0.3846(4) 0.4609(3) 0.0325(8) Uani 1 1 d . . . . .
H4 H 0.254537 0.436046 0.444496 0.039 Uiso 1 1 calc R U . . .
C1 C 0.3909(3) 0.6940(4) 0.3969(3) 0.0324(9) Uani 1 1 d . . . . .
C13 C 0.2152(3) 1.0721(5) 0.2397(4) 0.0467(12) Uani 1 1 d . . . . .
H13A H 0.226213 1.047808 0.182837 0.070 Uiso 1 1 calc R U . . .
H13B H 0.164805 1.120561 0.242645 0.070 Uiso 1 1 calc R U . . .
H13C H 0.211953 0.990313 0.272980 0.070 Uiso 1 1 calc R U . . .
C5 C 0.2872(3) 0.2582(4) 0.4950(3) 0.0346(9) Uani 1 1 d . . . . .
H5 H 0.235029 0.224837 0.501819 0.042 Uiso 1 1 calc R U . . .
C9 C 0.4004(3) -0.0395(4) 0.5626(4) 0.0437(11) Uani 1 1 d . . . . .
H9A H 0.432152 -0.035566 0.512594 0.066 Uiso 1 1 calc R U . . .
H9B H 0.378695 -0.130192 0.569170 0.066 Uiso 1 1 calc R U . . .
H9C H 0.433691 -0.017614 0.609768 0.066 Uiso 1 1 calc R U . . .
C11 C 0.3630(3) 0.8856(4) 0.1361(3) 0.0330(9) Uani 1 1 d . . . . .
H11A H 0.373959 0.868385 0.078241 0.050 Uiso 1 1 calc R U . . .
H11B H 0.306045 0.878002 0.146055 0.050 Uiso 1 1 calc R U . . .
H11C H 0.391174 0.819721 0.169743 0.050 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 2.2684(10) . ?
Au1 C1 1.980(4) . ?
P1 C10 1.811(4) . ?
P1 C12 1.817(4) . ?
P1 C14 1.817(4) . ?
O1 C6 1.365(5) . ?
O1 C9 1.422(6) . ?
C6 C7 1.400(6) . ?
C6 C5 1.385(6) . ?
C3 C8 1.409(6) . ?
C3 C2 1.427(5) . ?
C3 C4 1.393(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.525(5) . ?
C8 H8 0.9300 . ?
C8 C7 1.373(5) . ?
C2 C1 1.214(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.490(6) . ?
C7 H7 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C14 1.515(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C4 H4 0.9300 . ?
C4 C5 1.361(5) . ?
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 171.72(15) . . ?
C10 P1 Au1 109.08(14) . . ?
C10 P1 C12 104.9(2) . . ?
C10 P1 C14 103.5(2) . . ?
C12 P1 Au1 114.99(16) . . ?
C14 P1 Au1 115.78(14) . . ?
C14 P1 C12 107.49(19) . . ?
C6 O1 C9 117.1(4) . . ?
O1 C6 C7 122.9(4) . . ?
O1 C6 C5 117.2(4) . . ?
C7 C6 C5 119.9(4) . . ?
C8 C3 C2 121.3(4) . . ?
C8 C3 C4 117.3(3) . . ?
C4 C3 C2 121.3(4) . . ?
P1 C10 H10A 108.8 . . ?
P1 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 P1 113.8(3) . . ?
C11 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
C3 C8 H8 119.2 . . ?
C3 C8 C7 121.6(4) . . ?
C7 C8 H8 119.2 . . ?
C1 C2 C3 174.2(5) . . ?
P1 C12 H12A 109.5 . . ?
P1 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 P1 110.7(3) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C6 C7 C8 119.2(4) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
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 109.0 . . ?
P1 C14 H14B 109.0 . . ?
C15 C14 P1 112.7(3) . . ?
C15 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.8(4) . . ?
C5 C4 H4 119.1 . . ?
C2 C1 Au1 170.7(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 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.2(4) . . ?
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 28.9(4) . . . . ?
Au1 P1 C12 C13 -61.0(4) . . . . ?
Au1 P1 C14 C15 -167.3(3) . . . . ?
O1 C6 C7 C8 -176.5(4) . . . . ?
O1 C6 C5 C4 176.7(4) . . . . ?
C3 C8 C7 C6 0.4(6) . . . . ?
C3 C4 C5 C6 -0.4(7) . . . . ?
C10 P1 C12 C13 58.8(4) . . . . ?
C10 P1 C14 C15 73.4(4) . . . . ?
C8 C3 C4 C5 0.8(7) . . . . ?
C2 C3 C8 C7 175.6(4) . . . . ?
C2 C3 C4 C5 -175.6(5) . . . . ?
C12 P1 C10 C11 -94.8(4) . . . . ?
C12 P1 C14 C15 -37.2(4) . . . . ?
C7 C6 C5 C4 -0.2(7) . . . . ?
C14 P1 C10 C11 152.7(3) . . . . ?
C14 P1 C12 C13 168.5(4) . . . . ?
C4 C3 C8 C7 -0.8(6) . . . . ?
C5 C6 C7 C8 0.1(6) . . . . ?
C9 O1 C6 C7 -19.2(6) . . . . ?
C9 O1 C6 C5 164.0(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 . . . 1.00000000 0.00000000 0.00000000
omega rotation goniometer -1 . -0.00106000 0.00000000 0.00000000 1.00000000
kappa rotation goniometer -1 omega 0.00000000 -0.76604444 0.00000000 0.64278761
phi rotation goniometer -1 kappa . 0.00000000 0.00000000 1.00000000
theta rotation goniometer -1 . 0.00200000 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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.495
_oxdiff_exptl_absorpt_empirical_full_min 0.714

# start Validation Reply Form
_vrf_PLAT029_0021_3p30GPa        
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.825 Why?  
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_0012_2p16GPa
_database_code_depnum_ccdc_archive 'CCDC 2370916'
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 -0.0001 0.0005 '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 0.0016 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0342 0.0304 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -0.4672 3.5799 '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                   16.8809(4)
_cell_length_b                   9.84471(12)
_cell_length_c                   16.2781(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2705.21(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4488
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.1890
_cell_measurement_theta_min      1.5560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.671
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85503
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.191
_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 Daphne-7575 as pressure medium.,Luminescent'
_exptl_crystal_pressure_history  
'Pressurized to 2.16 GPa and left to stabilize over ? hours.'
_exptl_crystal_size_max          0.0025
_exptl_crystal_size_mid          0.002
_exptl_crystal_size_min          0.0015
_exptl_special_details           
;
High-pressure measurement at 2.16(5) GPa in a Merill-Basset Diamond Anvil Cell
with effective opening angle of 39 deg. and Daphne-7575 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  0.0318
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.656
_diffrn_reflns_Laue_measured_fraction_max 0.440
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9689
_diffrn_reflns_point_group_measured_fraction_full 0.656
_diffrn_reflns_point_group_measured_fraction_max 0.440
_diffrn_reflns_theta_full        14.241
_diffrn_reflns_theta_max         21.692
_diffrn_reflns_theta_min         1.558
_diffrn_ambient_environment      'Diamond Anvil Cell filled with Daphne-7575'
_diffrn_ambient_pressure         2160000
_diffrn_ambient_temperature      293(2)
_diffrn_crystal_treatment        
'pressurized rapidly in Daphne-7575 as a hydrostatic medium'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 13.3333
_diffrn_measured_fraction_theta_full 0.656
_diffrn_measured_fraction_theta_max 0.440
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  39.00   0.50    1.00    --    0.00   0.00   0.00  156
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_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      0.0114964420
_diffrn_orient_matrix_UB_12      -0.0030882463
_diffrn_orient_matrix_UB_13      -0.0221098239
_diffrn_orient_matrix_UB_21      -0.0028319434
_diffrn_orient_matrix_UB_22      0.0409250008
_diffrn_orient_matrix_UB_23      -0.0036605824
_diffrn_orient_matrix_UB_31      0.0212128413
_diffrn_orient_matrix_UB_32      0.0071022432
_diffrn_orient_matrix_UB_33      0.0114768599
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.410
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3006
_reflns_number_total             3652
_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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.501
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         3652
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.103
_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)+(0.0300P)²+1.7634P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0900
_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.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B), C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C4(H4), C5(H5)
2.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     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 0.38388(2) 0.87218(2) 0.34359(2) 0.03131(8) Uani 1 1 d . . . . .
P1 P 0.37641(5) 1.06493(8) 0.26697(9) 0.0287(3) Uani 1 1 d . . . . .
O1 O 0.33612(18) 0.0592(2) 0.5550(3) 0.0449(11) Uani 1 1 d . . . . .
C6 C 0.3543(2) 0.1814(3) 0.5186(3) 0.0313(10) Uani 1 1 d . . . . .
C3 C 0.3767(2) 0.4380(3) 0.4512(3) 0.0310(11) Uani 1 1 d . . . . .
C10 C 0.3911(3) 1.0254(4) 0.1600(3) 0.0358(13) Uani 1 1 d . . . . .
H10A H 0.362436 1.091274 0.127139 0.043 Uiso 1 1 calc R U . . .
H10B H 0.446963 1.034931 0.147243 0.043 Uiso 1 1 calc R U . . .
C8 C 0.4409(2) 0.3593(3) 0.4761(4) 0.0314(11) Uani 1 1 d . . . . .
H8 H 0.492016 0.393075 0.470322 0.038 Uiso 1 1 calc R U . . .
C2 C 0.3873(2) 0.5740(4) 0.4187(4) 0.0332(11) Uani 1 1 d . . . . .
C12 C 0.2816(2) 1.1516(3) 0.2711(4) 0.0409(14) Uani 1 1 d . . . . .
H12A H 0.270485 1.177903 0.327331 0.049 Uiso 1 1 calc R U . . .
H12B H 0.284245 1.233659 0.238165 0.049 Uiso 1 1 calc R U . . .
C7 C 0.4293(2) 0.2309(3) 0.5095(3) 0.0339(11) Uani 1 1 d . . . . .
H7 H 0.472596 0.178860 0.525610 0.041 Uiso 1 1 calc R U . . .
C15 C 0.4383(3) 1.3269(3) 0.2479(4) 0.0442(15) Uani 1 1 d . . . . .
H15A H 0.439793 1.316024 0.189344 0.066 Uiso 1 1 calc R U . . .
H15B H 0.478831 1.389473 0.264594 0.066 Uiso 1 1 calc R U . . .
H15C H 0.387404 1.361565 0.263940 0.066 Uiso 1 1 calc R U . . .
C14 C 0.4520(2) 1.1917(3) 0.2885(4) 0.0355(11) Uani 1 1 d . . . . .
H14A H 0.454842 1.205298 0.347473 0.043 Uiso 1 1 calc R U . . .
H14B H 0.502918 1.156662 0.270680 0.043 Uiso 1 1 calc R U . . .
C4 C 0.3008(2) 0.3854(3) 0.4608(4) 0.0320(11) Uani 1 1 d . . . . .
H4 H 0.257350 0.436879 0.444617 0.038 Uiso 1 1 calc R U . . .
C1 C 0.3902(2) 0.6905(3) 0.3970(4) 0.0355(12) Uani 1 1 d . . . . .
C13 C 0.2159(3) 1.0635(4) 0.2400(5) 0.0482(16) Uani 1 1 d . . . . .
H13A H 0.227130 1.036360 0.184575 0.072 Uiso 1 1 calc R U . . .
H13B H 0.167041 1.113266 0.241394 0.072 Uiso 1 1 calc R U . . .
H13C H 0.211482 0.984354 0.274142 0.072 Uiso 1 1 calc R U . . .
C5 C 0.2889(2) 0.2581(3) 0.4940(4) 0.0393(13) Uani 1 1 d . . . . .
H5 H 0.237870 0.223717 0.499947 0.047 Uiso 1 1 calc R U . . .
C9 C 0.4001(3) -0.0361(4) 0.5621(5) 0.0498(16) Uani 1 1 d . . . . .
H9A H 0.418680 -0.060156 0.508352 0.075 Uiso 1 1 calc R U . . .
H9B H 0.381742 -0.116181 0.589957 0.075 Uiso 1 1 calc R U . . .
H9C H 0.442491 0.004162 0.592921 0.075 Uiso 1 1 calc R U . . .
C11 C 0.3642(3) 0.8827(3) 0.1352(5) 0.0384(12) Uani 1 1 d . . . . .
H11A H 0.368599 0.872709 0.076661 0.058 Uiso 1 1 calc R U . . .
H11B H 0.310150 0.869440 0.151474 0.058 Uiso 1 1 calc R U . . .
H11C H 0.397154 0.816409 0.161741 0.058 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 2.2742(10) . ?
Au1 C1 1.991(4) . ?
P1 C10 1.801(6) . ?
P1 C12 1.815(4) . ?
P1 C14 1.819(3) . ?
O1 C6 1.375(4) . ?
O1 C9 1.435(5) . ?
C6 C7 1.366(5) . ?
C6 C5 1.396(5) . ?
C3 C8 1.392(5) . ?
C3 C2 1.451(5) . ?
C3 C4 1.390(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.531(5) . ?
C8 H8 0.9300 . ?
C8 C7 1.390(5) . ?
C2 C1 1.201(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.496(6) . ?
C7 H7 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C14 1.504(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C4 H4 0.9300 . ?
C4 C5 1.380(5) . ?
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 172.61(18) . . ?
C10 P1 Au1 110.02(13) . . ?
C10 P1 C12 105.0(3) . . ?
C10 P1 C14 103.8(2) . . ?
C12 P1 Au1 114.91(17) . . ?
C12 P1 C14 106.81(17) . . ?
C14 P1 Au1 115.31(16) . . ?
C6 O1 C9 116.1(3) . . ?
O1 C6 C5 114.9(3) . . ?
C7 C6 O1 124.4(3) . . ?
C7 C6 C5 120.6(3) . . ?
C8 C3 C2 121.6(3) . . ?
C4 C3 C8 118.5(3) . . ?
C4 C3 C2 119.9(3) . . ?
P1 C10 H10A 108.7 . . ?
P1 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 P1 114.4(4) . . ?
C11 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
C3 C8 H8 119.6 . . ?
C7 C8 C3 120.7(3) . . ?
C7 C8 H8 119.6 . . ?
C1 C2 C3 173.6(5) . . ?
P1 C12 H12A 109.3 . . ?
P1 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 P1 111.6(3) . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C6 C7 C8 119.8(3) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
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 108.6 . . ?
P1 C14 H14B 108.6 . . ?
C15 C14 P1 114.4(3) . . ?
C15 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 H4 119.4 . . ?
C2 C1 Au1 169.7(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 . . ?
C6 C5 H5 120.4 . . ?
C4 C5 C6 119.2(3) . . ?
C4 C5 H5 120.4 . . ?
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 . . ?
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 29.4(4) . . . . ?
Au1 P1 C12 C13 -60.7(5) . . . . ?
Au1 P1 C14 C15 -170.2(3) . . . . ?
O1 C6 C7 C8 -176.2(5) . . . . ?
O1 C6 C5 C4 176.6(5) . . . . ?
C3 C8 C7 C6 -0.4(8) . . . . ?
C3 C4 C5 C6 0.3(8) . . . . ?
C10 P1 C12 C13 60.3(5) . . . . ?
C10 P1 C14 C15 69.4(4) . . . . ?
C8 C3 C4 C5 -0.2(8) . . . . ?
C2 C3 C8 C7 177.9(5) . . . . ?
C2 C3 C4 C5 -177.9(5) . . . . ?
C12 P1 C10 C11 -94.8(3) . . . . ?
C12 P1 C14 C15 -41.2(5) . . . . ?
C7 C6 C5 C4 -0.5(8) . . . . ?
C14 P1 C10 C11 153.3(3) . . . . ?
C14 P1 C12 C13 170.0(4) . . . . ?
C4 C3 C8 C7 0.2(8) . . . . ?
C5 C6 C7 C8 0.5(8) . . . . ?
C9 O1 C6 C7 -18.1(7) . . . . ?
C9 O1 C6 C5 164.9(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 . . . 1.00000000 0.00000000 0.00000000
omega rotation goniometer -1 . -0.00106000 0.00000000 0.00000000 1.00000000
kappa rotation goniometer -1 omega 0.00000000 -0.76604444 0.00000000 0.64278761
phi rotation goniometer -1 kappa . 0.00000000 0.00000000 1.00000000
theta rotation goniometer -1 . 0.00200000 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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.171
_oxdiff_exptl_absorpt_empirical_full_min 0.827

# start Validation Reply Form
_vrf_PLAT029_0012_2p16GPa        
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.656 Why?  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 39 deg.
;
_vrf_PLAT911_0012_2p16GPa        
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        839 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_0014_2p66GPa
_database_code_depnum_ccdc_archive 'CCDC 2370921'
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 -0.0001 0.0005 '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 -0.4672 3.5799 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0016 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0342 0.0304 '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                   16.758(2)
_cell_length_b                   9.8015(2)
_cell_length_c                   16.1729(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2656.5(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2532
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.2610
_cell_measurement_theta_min      1.6090
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.720
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.15600
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.232
_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 Daphne-7575 as pressure medium.,Luminescent'
_exptl_crystal_pressure_history  
'Pressurized to 2.66 GPa and left to stabilize over ? hours.'
_exptl_crystal_size_max          0.002
_exptl_crystal_size_mid          0.002
_exptl_crystal_size_min          0.001
_exptl_special_details           
;
High-pressure measurement at 2.66(5) GPa in a Merill-Basset Diamond Anvil Cell
with effective opening angle of 39 deg. and Daphne-7575 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  0.0635
_diffrn_reflns_av_unetI/netI     0.1185
_diffrn_reflns_Laue_measured_fraction_full 0.602
_diffrn_reflns_Laue_measured_fraction_max 0.405
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            8143
_diffrn_reflns_point_group_measured_fraction_full 0.602
_diffrn_reflns_point_group_measured_fraction_max 0.405
_diffrn_reflns_theta_full        14.241
_diffrn_reflns_theta_max         21.491
_diffrn_reflns_theta_min         1.613
_diffrn_ambient_environment      'Diamond Anvil Cell filled with Daphne-7575'
_diffrn_ambient_pressure         2660000
_diffrn_ambient_temperature      293(2)
_diffrn_crystal_treatment        
'pressurized rapidly in Daphne-7575 as a hydrostatic medium'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 13.3333
_diffrn_measured_fraction_theta_full 0.602
_diffrn_measured_fraction_theta_max 0.405
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  39.00   0.50    1.00    --    0.00   0.00   0.00  156
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_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      0.0238374770
_diffrn_orient_matrix_UB_12      0.0046355571
_diffrn_orient_matrix_UB_13      0.0049789922
_diffrn_orient_matrix_UB_21      -0.0054933665
_diffrn_orient_matrix_UB_22      0.0162141225
_diffrn_orient_matrix_UB_23      0.0226654878
_diffrn_orient_matrix_UB_31      0.0005859300
_diffrn_orient_matrix_UB_32      -0.0382660455
_diffrn_orient_matrix_UB_33      0.0102164949
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.410
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2392
_reflns_number_total             3213
_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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         3.949
_refine_diff_density_min         -3.077
_refine_diff_density_rms         0.299
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         3213
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0718
_refine_ls_restrained_S_all      1.055
_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)+(0.0413P)²+29.7871P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1814
_refine_ls_wR_factor_ref         0.1944
_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. Rigid body (RIGU) restrains
 C3, C8, C7, C6, C5, C4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C12, C13, P1, C10, C11, C14, C15
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
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     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 0.38417(4) 0.87449(4) 0.34413(2) 0.0241(3) Uani 1 1 d . . . . .
P1 P 0.3765(2) 1.0684(2) 0.26754(13) 0.0178(11) Uani 1 1 d . . . . .
O1 O 0.3357(10) 0.0578(8) 0.5558(5) 0.032(4) Uani 1 1 d . . . . .
C6 C 0.3536(11) 0.1800(10) 0.5191(5) 0.022(2) Uani 1 1 d . . . . .
C3 C 0.3755(11) 0.4354(11) 0.4502(5) 0.021(2) Uani 1 1 d . . . . .
C10 C 0.3895(11) 1.0261(10) 0.1588(5) 0.021(4) Uani 1 1 d . . . . .
H10A H 0.358869 1.090493 0.126170 0.026 Uiso 1 1 calc R U . . .
H10B H 0.445271 1.038576 0.144699 0.026 Uiso 1 1 calc R U . . .
C8 C 0.4413(12) 0.3593(9) 0.4751(5) 0.022(2) Uani 1 1 d . . . . .
H8 H 0.492595 0.394464 0.469305 0.026 Uiso 1 1 calc R U . . .
C2 C 0.3877(12) 0.5747(11) 0.4197(6) 0.035(6) Uani 1 1 d . . . . .
C12 C 0.2827(13) 1.1558(10) 0.2720(6) 0.026(3) Uani 1 1 d . . . . .
H12A H 0.272166 1.182639 0.328729 0.032 Uiso 1 1 calc R U . . .
H12B H 0.285817 1.238075 0.238875 0.032 Uiso 1 1 calc R U . . .
C7 C 0.4297(12) 0.2293(9) 0.5089(5) 0.021(2) Uani 1 1 d . . . . .
H7 H 0.473295 0.176566 0.524485 0.025 Uiso 1 1 calc R U . . .
C15 C 0.4365(16) 1.3315(10) 0.2481(8) 0.039(6) Uani 1 1 d . . . . .
H15A H 0.427677 1.318981 0.189915 0.059 Uiso 1 1 calc R U . . .
H15B H 0.480660 1.392322 0.256294 0.059 Uiso 1 1 calc R U . . .
H15C H 0.389451 1.369658 0.272883 0.059 Uiso 1 1 calc R U . . .
C14 C 0.4549(12) 1.1942(10) 0.2880(6) 0.025(3) Uani 1 1 d . . . . .
H14A H 0.460443 1.206333 0.347244 0.030 Uiso 1 1 calc R U . . .
H14B H 0.505274 1.160249 0.266804 0.030 Uiso 1 1 calc R U . . .
C4 C 0.2998(12) 0.3865(10) 0.4601(6) 0.023(2) Uani 1 1 d . . . . .
H4 H 0.256155 0.438981 0.444402 0.028 Uiso 1 1 calc R U . . .
C1 C 0.3914(11) 0.6929(11) 0.3972(6) 0.029(5) Uani 1 1 d . . . . .
C13 C 0.2137(15) 1.0673(13) 0.2407(8) 0.038(4) Uani 1 1 d . . . . .
H13A H 0.223932 1.040183 0.184701 0.058 Uiso 1 1 calc R U . . .
H13B H 0.164927 1.118682 0.242963 0.058 Uiso 1 1 calc R U . . .
H13C H 0.208846 0.987673 0.274915 0.058 Uiso 1 1 calc R U . . .
C5 C 0.2882(12) 0.2543(11) 0.4948(6) 0.026(3) Uani 1 1 d . . . . .
H5 H 0.237099 0.218824 0.500943 0.031 Uiso 1 1 calc R U . . .
C9 C 0.4003(13) -0.0369(11) 0.5617(7) 0.036(6) Uani 1 1 d . . . . .
H9A H 0.418110 -0.060830 0.507170 0.055 Uiso 1 1 calc R U . . .
H9B H 0.382618 -0.117562 0.590002 0.055 Uiso 1 1 calc R U . . .
H9C H 0.443443 0.003918 0.591828 0.055 Uiso 1 1 calc R U . . .
C11 C 0.3653(13) 0.8843(10) 0.1342(6) 0.030(5) Uani 1 1 d . . . . .
H11A H 0.398536 0.853530 0.089623 0.044 Uiso 1 1 calc R U . . .
H11B H 0.310559 0.884693 0.116621 0.044 Uiso 1 1 calc R U . . .
H11C H 0.371241 0.824112 0.180607 0.044 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 2.272(2) . ?
Au1 C1 1.979(10) . ?
P1 C10 1.819(9) . ?
P1 C12 1.79(2) . ?
P1 C14 1.832(16) . ?
O1 C6 1.370(13) . ?
O1 C9 1.43(2) . ?
C6 C7 1.37(2) . ?
C6 C5 1.37(2) . ?
C3 C8 1.39(2) . ?
C3 C2 1.466(15) . ?
C3 C4 1.37(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.502(15) . ?
C8 H8 0.9300 . ?
C8 C7 1.401(13) . ?
C2 C1 1.216(15) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.53(3) . ?
C7 H7 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C14 1.524(15) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C4 H4 0.9300 . ?
C4 C5 1.425(15) . ?
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 172.6(3) . . ?
C10 P1 Au1 109.2(3) . . ?
C10 P1 C14 104.0(6) . . ?
C12 P1 Au1 115.3(4) . . ?
C12 P1 C10 104.7(6) . . ?
C12 P1 C14 107.5(7) . . ?
C14 P1 Au1 115.1(4) . . ?
C6 O1 C9 115.5(15) . . ?
O1 C6 C7 124.2(15) . . ?
O1 C6 C5 114.4(16) . . ?
C5 C6 C7 121.3(11) . . ?
C8 C3 C2 119.1(16) . . ?
C4 C3 C8 121.0(11) . . ?
C4 C3 C2 119.8(14) . . ?
P1 C10 H10A 108.3 . . ?
P1 C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
C11 C10 P1 115.8(8) . . ?
C11 C10 H10A 108.3 . . ?
C11 C10 H10B 108.3 . . ?
C3 C8 H8 120.3 . . ?
C3 C8 C7 119.3(17) . . ?
C7 C8 H8 120.3 . . ?
C1 C2 C3 174.5(19) . . ?
P1 C12 H12A 109.2 . . ?
P1 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 P1 112.2(10) . . ?
C13 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
C6 C7 C8 119.8(15) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
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 109.2 . . ?
P1 C14 H14B 109.2 . . ?
C15 C14 P1 111.9(13) . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.5(15) . . ?
C5 C4 H4 120.3 . . ?
C2 C1 Au1 169.5(12) . . ?
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 119.1(17) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
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 . . ?
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 27.0(15) . . . . ?
Au1 P1 C12 C13 -60.5(9) . . . . ?
Au1 P1 C14 C15 -168.3(9) . . . . ?
O1 C6 C7 C8 -176.1(9) . . . . ?
O1 C6 C5 C4 176.5(8) . . . . ?
C3 C8 C7 C6 -1.6(13) . . . . ?
C3 C4 C5 C6 1.3(14) . . . . ?
C10 P1 C12 C13 59.5(10) . . . . ?
C10 P1 C14 C15 72.3(12) . . . . ?
C8 C3 C4 C5 -1.4(15) . . . . ?
C2 C3 C8 C7 176.1(8) . . . . ?
C2 C3 C4 C5 -175.9(8) . . . . ?
C12 P1 C10 C11 -97.0(13) . . . . ?
C12 P1 C14 C15 -38.3(12) . . . . ?
C7 C6 C5 C4 -1.4(14) . . . . ?
C14 P1 C10 C11 150.4(13) . . . . ?
C14 P1 C12 C13 169.7(8) . . . . ?
C4 C3 C8 C7 1.6(14) . . . . ?
C5 C6 C7 C8 1.6(13) . . . . ?
C9 O1 C6 C7 -18.2(14) . . . . ?
C9 O1 C6 C5 164.0(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 . . . 1.00000000 0.00000000 0.00000000
omega rotation goniometer -1 . -0.00106000 0.00000000 0.00000000 1.00000000
kappa rotation goniometer -1 omega 0.00000000 -0.76604444 0.00000000 0.64278761
phi rotation goniometer -1 kappa . 0.00000000 0.00000000 1.00000000
theta rotation goniometer -1 . 0.00200000 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 4.966
_oxdiff_exptl_absorpt_empirical_full_min 0.724

# start Validation Reply Form
_vrf_PLAT029_0014_2p66GPa        
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.602 Why?  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 39 deg.
;
_vrf_PLAT911_0014_2p66GPa        
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        605 Report
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 39 deg.
;
_vrf_PLAT971_0014_2p66GPa        
;
PROBLEM: Check Calcd Resid. Dens.  1.02Ang From Au1             4.08 eA-3  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 39 deg.
;
_vrf_PLAT972_0014_2p66GPa        
;
PROBLEM: Check Calcd Resid. Dens.  0.47Ang From Au1            -3.63 eA-3  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 39 deg.
;
_vrf_PLAT973_0014_2p66GPa        
;
PROBLEM: Check Calcd Positive Resid. Density on       Au1       2.88 eA-3  
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_0003_1p62GPa
_database_code_depnum_ccdc_archive 'CCDC 2370904'
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 -0.0001 0.0005 '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 0.0016 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0342 0.0304 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -0.4672 3.5799 '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                   17.0148(15)
_cell_length_b                   9.85340(19)
_cell_length_c                   16.7117(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2801.8(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2422
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.0100
_cell_measurement_theta_min      1.9510
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.579
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75244
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.116
_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 daphne-7575 as pressure medium.,Luminescent'
_exptl_crystal_pressure_history  
'Pressurized to 1.62 GPa and left to stabilize over ? hours.'
_exptl_crystal_size_max          0.002
_exptl_crystal_size_mid          0.002
_exptl_crystal_size_min          0.001
_exptl_special_details           
;
High-pressure measurement at 1.62(5) GPa in a Merill-Basset Diamond Anvil Cell
with effective opening angle of 39 deg. and daphne-7575 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  0.0326
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_Laue_measured_fraction_full 0.606
_diffrn_reflns_Laue_measured_fraction_max 0.404
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            9214
_diffrn_reflns_point_group_measured_fraction_full 0.554
_diffrn_reflns_point_group_measured_fraction_max 0.339
_diffrn_reflns_theta_full        14.241
_diffrn_reflns_theta_max         21.539
_diffrn_reflns_theta_min         1.955
_diffrn_ambient_environment      'Diamond Anvil Cell filled with daphne-7575'
_diffrn_ambient_pressure         1620000
_diffrn_ambient_temperature      293(2)
_diffrn_crystal_treatment        
'pressurized rapidly in daphne-7575 as a hydrostatic medium'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 13.3333
_diffrn_measured_fraction_theta_full 0.606
_diffrn_measured_fraction_theta_max 0.404
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  39.00   0.50    1.00    --    0.00   0.00   0.00  156
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_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      -0.0234724578
_diffrn_orient_matrix_UB_12      -0.0045633778
_diffrn_orient_matrix_UB_13      0.0048382786
_diffrn_orient_matrix_UB_21      0.0054502353
_diffrn_orient_matrix_UB_22      -0.0205604303
_diffrn_orient_matrix_UB_23      0.0205875532
_diffrn_orient_matrix_UB_31      0.0002050726
_diffrn_orient_matrix_UB_32      0.0359195954
_diffrn_orient_matrix_UB_33      0.0124005626
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.410
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.608
_reflns_Friedel_fraction_full    0.495
_reflns_Friedel_fraction_max     0.268
_reflns_number_gt                3683
_reflns_number_total             5712
_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         0.925
_refine_diff_density_min         -1.166
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.71(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5712
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0335
_refine_ls_restrained_S_all      0.921
_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)+(0.0227P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0845
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.29(5)
 0.71(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.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 0.63345(5) -0.00786(3) 0.42038(3) 0.0337(3) Uani 1 1 d . . . . .
Au1 Au 0.37777(5) 0.70786(4) 0.07776(3) 0.0351(3) Uani 1 1 d . . . . .
P1 P 0.3774(4) 0.9039(6) 0.0051(2) 0.032(3) Uani 1 1 d . . . . .
P2 P 0.6279(4) -0.1974(6) 0.4971(2) 0.028(3) Uani 1 1 d . . . . .
C23 C 0.6350(16) 0.4194(19) 0.3039(8) 0.038(10) Uani 1 1 d . . . . .
C21 C 0.6311(15) 0.1663(16) 0.3644(9) 0.048(10) Uani 1 1 d . . . . .
C26 C 0.6373(17) 0.6715(19) 0.2326(8) 0.042(9) Uani 1 1 d . . . . .
C22 C 0.6340(16) 0.283(2) 0.3385(8) 0.041(10) Uani 1 1 d . . . . .
O2 O 0.6430(12) 0.7965(14) 0.1957(6) 0.057(8) Uani 1 1 d . . . . .
C1 C 0.3791(14) 0.5214(19) 0.1315(9) 0.035(9) Uani 1 1 d . . . . .
C2 C 0.3788(14) 0.4137(14) 0.1588(7) 0.043(9) Uani 1 1 d . . . . .
C27 C 0.5659(14) 0.6230(12) 0.2621(6) 0.025(7) Uani 1 1 d . . . . .
H27 H 0.519838 0.673286 0.258103 0.030 Uiso 1 1 calc R U . . .
C24 C 0.7044(14) 0.4733(12) 0.2758(6) 0.032(7) Uani 1 1 d . . . . .
H24 H 0.750575 0.423445 0.280218 0.038 Uiso 1 1 calc R U . . .
C28 C 0.5672(12) 0.4931(13) 0.2984(6) 0.027(6) Uani 1 1 d . . . . .
H28 H 0.520910 0.457163 0.319008 0.032 Uiso 1 1 calc R U . . .
C25 C 0.7061(18) 0.6005(13) 0.2410(7) 0.037(9) Uani 1 1 d . . . . .
H25 H 0.753337 0.637526 0.223439 0.044 Uiso 1 1 calc R U . . .
C7 C 0.4492(15) 0.1104(13) 0.2703(8) 0.032(7) Uani 1 1 d . . . . .
H7 H 0.492988 0.083394 0.299508 0.038 Uiso 1 1 calc R U . . .
C8 C 0.4476(15) 0.2370(12) 0.2364(6) 0.036(8) Uani 1 1 d . . . . .
H8 H 0.490390 0.294987 0.241758 0.043 Uiso 1 1 calc R U . . .
C3 C 0.3790(15) 0.2797(19) 0.1925(7) 0.038(10) Uani 1 1 d . . . . .
C10 C 0.4063(15) 0.8712(12) -0.0980(5) 0.045(8) Uani 1 1 d . . . . .
H10A H 0.384694 0.941228 -0.132386 0.054 Uiso 1 1 calc R U . . .
H10B H 0.463136 0.874834 -0.102246 0.054 Uiso 1 1 calc R U . . .
C11 C 0.3777(15) 0.7340(15) -0.1260(7) 0.054(10) Uani 1 1 d . . . . .
H11A H 0.393102 0.720183 -0.180641 0.081 Uiso 1 1 calc R U . . .
H11B H 0.321487 0.730291 -0.121922 0.081 Uiso 1 1 calc R U . . .
H11C H 0.400424 0.664369 -0.093113 0.081 Uiso 1 1 calc R U . . .
C31 C 0.6597(17) -0.0320(17) 0.6302(8) 0.069(10) Uani 1 1 d . . . . .
H31A H 0.675456 0.038784 0.594121 0.103 Uiso 1 1 calc R U . . .
H31B H 0.688390 -0.023715 0.679376 0.103 Uiso 1 1 calc R U . . .
H31C H 0.604400 -0.024358 0.640812 0.103 Uiso 1 1 calc R U . . .
C30 C 0.6771(15) -0.1728(13) 0.5916(6) 0.033(8) Uani 1 1 d . . . . .
H30A H 0.660909 -0.243643 0.628284 0.040 Uiso 1 1 calc R U . . .
H30B H 0.733363 -0.181476 0.583483 0.040 Uiso 1 1 calc R U . . .
O1 O 0.3968(13) -0.1013(15) 0.2993(7) 0.054(7) Uani 1 1 d . . . . .
C4 C 0.3214(14) 0.1867(14) 0.1835(6) 0.037(7) Uani 1 1 d . . . . .
H4 H 0.277815 0.210795 0.153034 0.045 Uiso 1 1 calc R U . . .
C32 C 0.6689(15) -0.3501(12) 0.4562(6) 0.041(8) Uani 1 1 d . . . . .
H32A H 0.647496 -0.363170 0.402923 0.050 Uiso 1 1 calc R U . . .
H32B H 0.725198 -0.337686 0.450584 0.050 Uiso 1 1 calc R U . . .
C12 C 0.2835(14) 0.9878(15) 0.0008(7) 0.043(8) Uani 1 1 d . . . . .
H12A H 0.267492 1.011468 0.054761 0.052 Uiso 1 1 calc R U . . .
H12B H 0.289224 1.071527 -0.029152 0.052 Uiso 1 1 calc R U . . .
C14 C 0.4454(15) 1.0351(12) 0.0365(6) 0.037(8) Uani 1 1 d . . . . .
H14A H 0.439265 1.049821 0.093510 0.045 Uiso 1 1 calc R U . . .
H14B H 0.498631 1.003437 0.027331 0.045 Uiso 1 1 calc R U . . .
C9 C 0.3481(17) -0.2054(12) 0.2833(8) 0.058(10) Uani 1 1 d . . . . .
H9A H 0.353052 -0.230247 0.227951 0.087 Uiso 1 1 calc R U . . .
H9B H 0.294937 -0.178600 0.294069 0.087 Uiso 1 1 calc R U . . .
H9C H 0.361715 -0.281521 0.316314 0.087 Uiso 1 1 calc R U . . .
C35 C 0.4729(15) -0.2658(14) 0.4551(6) 0.042(8) Uani 1 1 d . . . . .
H35A H 0.466993 -0.186438 0.422266 0.063 Uiso 1 1 calc R U . . .
H35B H 0.422567 -0.292569 0.475539 0.063 Uiso 1 1 calc R U . . .
H35C H 0.494599 -0.338212 0.423606 0.063 Uiso 1 1 calc R U . . .
C34 C 0.5291(15) -0.2335(14) 0.5259(6) 0.044(8) Uani 1 1 d . . . . .
H34A H 0.529351 -0.310367 0.562191 0.052 Uiso 1 1 calc R U . . .
H34B H 0.508417 -0.156150 0.554985 0.052 Uiso 1 1 calc R U . . .
C6 C 0.3858(15) 0.0212(14) 0.2614(8) 0.034(8) Uani 1 1 d . . . . .
C5 C 0.3228(15) 0.0560(13) 0.2170(6) 0.037(8) Uani 1 1 d . . . . .
H5 H 0.281652 -0.004598 0.208804 0.044 Uiso 1 1 calc R U . . .
C33 C 0.6549(16) -0.476(2) 0.5034(8) 0.049(11) Uani 1 1 d . . . . .
H33A H 0.674063 -0.553118 0.474033 0.073 Uiso 1 1 calc R U . . .
H33B H 0.599526 -0.486592 0.512789 0.073 Uiso 1 1 calc R U . . .
H33C H 0.681916 -0.470016 0.553626 0.073 Uiso 1 1 calc R U . . .
C15 C 0.434(2) 1.1716(16) -0.0072(8) 0.063(12) Uani 1 1 d . . . . .
H15A H 0.417908 1.155007 -0.061300 0.094 Uiso 1 1 calc R U . . .
H15B H 0.482979 1.220586 -0.007305 0.094 Uiso 1 1 calc R U . . .
H15C H 0.394819 1.224054 0.019878 0.094 Uiso 1 1 calc R U . . .
C13 C 0.2205(18) 0.9045(13) -0.0368(7) 0.064(11) Uani 1 1 d . . . . .
H13A H 0.231575 0.893482 -0.092752 0.096 Uiso 1 1 calc R U . . .
H13B H 0.170843 0.949325 -0.030363 0.096 Uiso 1 1 calc R U . . .
H13C H 0.218629 0.817103 -0.011524 0.096 Uiso 1 1 calc R U . . .
C29 C 0.574(2) 0.8822(15) 0.2002(9) 0.070(12) Uani 1 1 d . . . . .
H29A H 0.531839 0.841187 0.170585 0.105 Uiso 1 1 calc R U . . .
H29B H 0.585779 0.969594 0.177777 0.105 Uiso 1 1 calc R U . . .
H29C H 0.558528 0.892711 0.255075 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 2.267(5) . ?
Au2 C21 1.955(15) . ?
Au1 P1 2.281(5) . ?
Au1 C1 2.045(18) . ?
P1 C10 1.822(12) . ?
P1 C12 1.80(2) . ?
P1 C14 1.81(2) . ?
P2 C30 1.804(15) . ?
P2 C32 1.794(14) . ?
P2 C34 1.78(3) . ?
C23 C22 1.46(3) . ?
C23 C24 1.38(3) . ?
C23 C28 1.37(3) . ?
C21 C22 1.23(3) . ?
C26 O2 1.38(2) . ?
C26 C27 1.40(4) . ?
C26 C25 1.37(4) . ?
O2 C29 1.45(3) . ?
C1 C2 1.15(2) . ?
C2 C3 1.44(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.417(16) . ?
C24 H24 0.9300 . ?
C24 C25 1.383(16) . ?
C28 H28 0.9300 . ?
C25 H25 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.370(17) . ?
C7 C6 1.40(3) . ?
C8 H8 0.9300 . ?
C8 C3 1.44(3) . ?
C3 C4 1.35(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 1.56(2) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
O1 C9 1.34(3) . ?
O1 C6 1.38(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.405(17) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.49(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.49(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.541(19) . ?
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 1.35(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 173.1(5) . . ?
C1 Au1 P1 173.9(5) . . ?
C10 P1 Au1 110.7(5) . . ?
C12 P1 Au1 114.4(6) . . ?
C12 P1 C10 106.5(8) . . ?
C12 P1 C14 104.5(9) . . ?
C14 P1 Au1 116.6(5) . . ?
C14 P1 C10 103.1(9) . . ?
C30 P2 Au2 111.4(5) . . ?
C32 P2 Au2 117.3(5) . . ?
C32 P2 C30 105.4(8) . . ?
C34 P2 Au2 110.9(6) . . ?
C34 P2 C30 103.2(9) . . ?
C34 P2 C32 107.6(9) . . ?
C24 C23 C22 120(2) . . ?
C28 C23 C22 120(2) . . ?
C28 C23 C24 119.7(17) . . ?
C22 C21 Au2 171.3(17) . . ?
O2 C26 C27 122(2) . . ?
C25 C26 O2 116(2) . . ?
C25 C26 C27 122.2(17) . . ?
C21 C22 C23 177(2) . . ?
C26 O2 C29 116.1(19) . . ?
C2 C1 Au1 177.1(16) . . ?
C1 C2 C3 180(3) . . ?
C26 C27 H27 121.7 . . ?
C26 C27 C28 117(2) . . ?
C28 C27 H27 121.7 . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 121(2) . . ?
C25 C24 H24 119.6 . . ?
C23 C28 C27 121.5(19) . . ?
C23 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C26 C25 C24 119(2) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C8 C7 H7 119.6 . . ?
C8 C7 C6 121(2) . . ?
C6 C7 H7 119.6 . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C3 120(2) . . ?
C3 C8 H8 120.2 . . ?
C2 C3 C8 118(2) . . ?
C4 C3 C2 125(2) . . ?
C4 C3 C8 116.5(16) . . ?
P1 C10 H10A 109.4 . . ?
P1 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 P1 111.3(12) . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
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 113.2(13) . . ?
C31 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
H30A C30 H30B 107.8 . . ?
C9 O1 C6 119.6(17) . . ?
C3 C4 H4 117.8 . . ?
C3 C4 C5 124(2) . . ?
C5 C4 H4 117.8 . . ?
P2 C32 H32A 108.3 . . ?
P2 C32 H32B 108.3 . . ?
H32A C32 H32B 107.4 . . ?
C33 C32 P2 115.8(12) . . ?
C33 C32 H32A 108.3 . . ?
C33 C32 H32B 108.3 . . ?
P1 C12 H12A 108.8 . . ?
P1 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 P1 113.7(11) . . ?
C13 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
P1 C14 H14A 108.8 . . ?
P1 C14 H14B 108.8 . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 P1 114.0(14) . . ?
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 108.6 . . ?
P2 C34 H34B 108.6 . . ?
C35 C34 P2 114.5(10) . . ?
C35 C34 H34A 108.6 . . ?
C35 C34 H34B 108.6 . . ?
H34A C34 H34B 107.6 . . ?
O1 C6 C7 113.4(18) . . ?
C5 C6 C7 120.8(14) . . ?
C5 C6 O1 126(2) . . ?
C4 C5 H5 121.1 . . ?
C6 C5 C4 118(2) . . ?
C6 C5 H5 121.1 . . ?
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 42.2(18) . . . . ?
Au2 P2 C32 C33 -172.2(14) . . . . ?
Au2 P2 C34 C35 63.1(11) . . . . ?
Au1 P1 C10 C11 34.2(18) . . . . ?
Au1 P1 C12 C13 -60.9(11) . . . . ?
Au1 P1 C14 C15 -171.9(14) . . . . ?
C23 C24 C25 C26 -1.9(19) . . . . ?
C26 C27 C28 C23 -0.2(19) . . . . ?
C22 C23 C24 C25 178.3(13) . . . . ?
C22 C23 C28 C27 -177.3(12) . . . . ?
O2 C26 C27 C28 179.7(11) . . . . ?
O2 C26 C25 C24 -178.6(11) . . . . ?
C2 C3 C4 C5 180.0(14) . . . . ?
C27 C26 O2 C29 9(2) . . . . ?
C27 C26 C25 C24 4(2) . . . . ?
C24 C23 C28 C27 2(2) . . . . ?
C28 C23 C24 C25 -1(2) . . . . ?
C25 C26 O2 C29 -168.8(15) . . . . ?
C25 C26 C27 C28 -3(2) . . . . ?
C7 C8 C3 C2 179.1(13) . . . . ?
C7 C8 C3 C4 -4(2) . . . . ?
C7 C6 C5 C4 -3(2) . . . . ?
C8 C7 C6 O1 -179.8(13) . . . . ?
C8 C7 C6 C5 2(3) . . . . ?
C8 C3 C4 C5 3(3) . . . . ?
C3 C4 C5 C6 0(3) . . . . ?
C10 P1 C12 C13 61.7(13) . . . . ?
C10 P1 C14 C15 66.7(17) . . . . ?
C30 P2 C32 C33 63.2(19) . . . . ?
C30 P2 C34 C35 -177.5(10) . . . . ?
O1 C6 C5 C4 179.3(14) . . . . ?
C32 P2 C30 C31 170.4(16) . . . . ?
C32 P2 C34 C35 -66.4(12) . . . . ?
C12 P1 C10 C11 -90.6(16) . . . . ?
C12 P1 C14 C15 -44.5(17) . . . . ?
C14 P1 C10 C11 159.7(16) . . . . ?
C14 P1 C12 C13 170.4(11) . . . . ?
C9 O1 C6 C7 -167.2(17) . . . . ?
C9 O1 C6 C5 11(3) . . . . ?
C34 P2 C30 C31 -76.8(16) . . . . ?
C34 P2 C32 C33 -46.5(18) . . . . ?
C6 C7 C8 C3 1(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 . . . 1.00000000 0.00000000 0.00000000
omega rotation goniometer -1 . -0.00106000 0.00000000 0.00000000 1.00000000
kappa rotation goniometer -1 omega 0.00000000 -0.76604444 0.00000000 0.64278761
phi rotation goniometer -1 kappa . 0.00000000 0.00000000 1.00000000
theta rotation goniometer -1 . 0.00200000 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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.312
_oxdiff_exptl_absorpt_empirical_full_min 0.602
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.29(5)
2 0.71(5)

# start Validation Reply Form
_vrf_PLAT029_0003_1p62GPa        
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.606 Why?  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 39 deg.
;
_vrf_PLAT342_0003_1p62GPa        
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02495 Ang.  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 39 deg.
;
_vrf_PLAT911_0003_1p62GPa        
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        628 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_0004_1p62GPa
_database_code_depnum_ccdc_archive 'CCDC 2370903'
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 -0.0001 0.0005 '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 0.0016 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0342 0.0304 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -0.4672 3.5799 '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                   17.0137(3)
_cell_length_b                   9.85586(8)
_cell_length_c                   16.7032(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2800.87(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5174
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.3650
_cell_measurement_theta_min      1.8220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.580
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79701
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.117
_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 daphne-7575 as pressure medium.,Luminescent'
_exptl_crystal_pressure_history  
'Pressurized to 1.62 GPa and left to stabilize over ? hours.'
_exptl_crystal_size_max          0.0025
_exptl_crystal_size_mid          0.002
_exptl_crystal_size_min          0.0015
_exptl_special_details           
;
High-pressure measurement at 1.62(5) GPa in a Merill-Basset Diamond Anvil Cell
with effective opening angle of 39 deg. and daphne-7575 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  0.0334
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.632
_diffrn_reflns_Laue_measured_fraction_max 0.435
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10054
_diffrn_reflns_point_group_measured_fraction_full 0.579
_diffrn_reflns_point_group_measured_fraction_max 0.364
_diffrn_reflns_theta_full        14.241
_diffrn_reflns_theta_max         21.717
_diffrn_reflns_theta_min         1.547
_diffrn_ambient_environment      'Diamond Anvil Cell filled with daphne-7575'
_diffrn_ambient_pressure         1620000
_diffrn_ambient_temperature      293(2)
_diffrn_crystal_treatment        
'pressurized rapidly in daphne-7575 as a hydrostatic medium'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 13.3333
_diffrn_measured_fraction_theta_full 0.632
_diffrn_measured_fraction_theta_max 0.435
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  39.00   0.50    1.00    --    0.00   0.00   0.00  156
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_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      0.0117108874
_diffrn_orient_matrix_UB_12      -0.0030876521
_diffrn_orient_matrix_UB_13      -0.0213859222
_diffrn_orient_matrix_UB_21      -0.0033333933
_diffrn_orient_matrix_UB_22      0.0406520124
_diffrn_orient_matrix_UB_23      -0.0039353957
_diffrn_orient_matrix_UB_31      0.0207943559
_diffrn_orient_matrix_UB_32      0.0082452335
_diffrn_orient_matrix_UB_33      0.0113966510
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.410
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.604
_reflns_Friedel_fraction_full    0.519
_reflns_Friedel_fraction_max     0.286
_reflns_number_gt                5654
_reflns_number_total             6267
_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         1.210
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.94(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6267
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0299
_refine_ls_restrained_S_all      0.990
_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)+(0.0379P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0819
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.06(3)
 0.94(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(HB,HC), C30(H30A,H30B), C32(H32A,H32B), C12(HH,HI), C14(HJ,HK), C34(H34A,
 H34B)
3.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C24(H24), C28(H28), C25(H25), C7(H), C8(HA), C4(HG), C5(HO)
3.c Idealised Me refined as rotating group:
 C11(HD,HE,HF), C31(H31A,H31B,H31C), C9(HL,HM,HN), C35(H35A,H35B,H35C),
 C33(H33A,H33B,H33C), C15(HP,HQ,HR), C13(HS,HT,HU), 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 0.63355(2) -0.00894(2) 0.42042(2) 0.03379(9) Uani 1 1 d . . . . .
Au1 Au 0.37748(2) 0.70697(2) 0.07757(2) 0.03380(9) Uani 1 1 d . . . . .
P1 P 0.37775(9) 0.9033(2) 0.00484(16) 0.0285(5) Uani 1 1 d . . . . .
P2 P 0.62825(9) -0.1983(2) 0.49749(17) 0.0295(6) Uani 1 1 d . . . . .
C23 C 0.6353(4) 0.4177(7) 0.3042(7) 0.034(2) Uani 1 1 d . . . . .
C21 C 0.6339(5) 0.1697(7) 0.3634(8) 0.038(3) Uani 1 1 d . . . . .
C26 C 0.6361(5) 0.6729(7) 0.2343(7) 0.032(2) Uani 1 1 d . . . . .
C22 C 0.6344(4) 0.2832(9) 0.3390(7) 0.036(2) Uani 1 1 d . . . . .
O2 O 0.6420(4) 0.7960(6) 0.1970(7) 0.050(2) Uani 1 1 d . . . . .
C1 C 0.3792(5) 0.5261(9) 0.1307(9) 0.043(3) Uani 1 1 d . . . . .
C2 C 0.3790(4) 0.4114(9) 0.1589(8) 0.039(2) Uani 1 1 d . . . . .
C27 C 0.5661(4) 0.6216(6) 0.2631(6) 0.0326(19) Uani 1 1 d . . . . .
H27 H 0.519800 0.671148 0.258866 0.039 Uiso 1 1 calc R U . . .
C24 C 0.7050(4) 0.4717(6) 0.2742(6) 0.0334(18) Uani 1 1 d . . . . .
H24 H 0.751272 0.421815 0.276986 0.040 Uiso 1 1 calc R U . . .
C28 C 0.5666(3) 0.4940(7) 0.2987(5) 0.0341(17) Uani 1 1 d . . . . .
H28 H 0.520060 0.458893 0.319238 0.041 Uiso 1 1 calc R U . . .
C25 C 0.7052(4) 0.5989(6) 0.2406(6) 0.037(2) Uani 1 1 d . . . . .
H25 H 0.752028 0.635657 0.221789 0.044 Uiso 1 1 calc R U . . .
C7 C 0.4496(5) 0.1087(6) 0.2718(7) 0.044(2) Uani 1 1 d . . . . .
H H 0.493346 0.084002 0.301850 0.053 Uiso 1 1 calc R U . . .
C8 C 0.4456(4) 0.2366(6) 0.2355(7) 0.036(2) Uani 1 1 d . . . . .
HA H 0.488180 0.295180 0.240648 0.043 Uiso 1 1 calc R U . . .
C3 C 0.3811(4) 0.2791(8) 0.1924(7) 0.0308(19) Uani 1 1 d . . . . .
C10 C 0.4045(5) 0.8697(6) -0.0974(6) 0.0336(19) Uani 1 1 d . . . . .
HB H 0.380696 0.938028 -0.131459 0.040 Uiso 1 1 calc R U . . .
HC H 0.461072 0.877695 -0.102737 0.040 Uiso 1 1 calc R U . . .
C11 C 0.3793(5) 0.7297(7) -0.1268(9) 0.044(3) Uani 1 1 d . . . . .
HD H 0.390284 0.721803 -0.182944 0.066 Uiso 1 1 calc R U . . .
HE H 0.324024 0.718048 -0.117763 0.066 Uiso 1 1 calc R U . . .
HF H 0.407883 0.661258 -0.098026 0.066 Uiso 1 1 calc R U . . .
C31 C 0.6636(5) -0.0364(6) 0.6306(7) 0.043(2) Uani 1 1 d . . . . .
H31A H 0.677910 0.034755 0.594111 0.064 Uiso 1 1 calc R U . . .
H31B H 0.694140 -0.028229 0.678694 0.064 Uiso 1 1 calc R U . . .
H31C H 0.608787 -0.029286 0.643341 0.064 Uiso 1 1 calc R U . . .
C30 C 0.6799(5) -0.1749(6) 0.5914(6) 0.0344(19) Uani 1 1 d . . . . .
H30A H 0.664321 -0.246197 0.628227 0.041 Uiso 1 1 calc R U . . .
H30B H 0.735879 -0.183783 0.582049 0.041 Uiso 1 1 calc R U . . .
O1 O 0.3991(5) -0.1026(6) 0.2990(7) 0.063(3) Uani 1 1 d . . . . .
C4 C 0.3194(4) 0.1869(6) 0.1823(6) 0.0362(19) Uani 1 1 d . . . . .
HG H 0.275817 0.211148 0.151881 0.043 Uiso 1 1 calc R U . . .
C32 C 0.6690(5) -0.3514(6) 0.4564(7) 0.039(2) Uani 1 1 d . . . . .
H32A H 0.647639 -0.364533 0.403125 0.046 Uiso 1 1 calc R U . . .
H32B H 0.725369 -0.339833 0.451048 0.046 Uiso 1 1 calc R U . . .
C12 C 0.2825(3) 0.9871(7) -0.0008(7) 0.0396(19) Uani 1 1 d . . . . .
HH H 0.266433 1.012603 0.052881 0.048 Uiso 1 1 calc R U . . .
HI H 0.288144 1.069851 -0.031716 0.048 Uiso 1 1 calc R U . . .
C14 C 0.4476(4) 1.0326(6) 0.0372(6) 0.036(2) Uani 1 1 d . . . . .
HJ H 0.440785 1.048744 0.094046 0.043 Uiso 1 1 calc R U . . .
HK H 0.500605 0.999244 0.028889 0.043 Uiso 1 1 calc R U . . .
C9 C 0.3472(6) -0.2079(8) 0.2825(9) 0.054(3) Uani 1 1 d . . . . .
HL H 0.352178 -0.233810 0.227286 0.081 Uiso 1 1 calc R U . . .
HM H 0.294349 -0.178356 0.292619 0.081 Uiso 1 1 calc R U . . .
HN H 0.359185 -0.284187 0.316023 0.081 Uiso 1 1 calc R U . . .
C35 C 0.4759(5) -0.2658(7) 0.4553(9) 0.049(3) Uani 1 1 d . . . . .
H35A H 0.477263 -0.190833 0.418585 0.073 Uiso 1 1 calc R U . . .
H35B H 0.422879 -0.280083 0.473052 0.073 Uiso 1 1 calc R U . . .
H35C H 0.494627 -0.346067 0.428872 0.073 Uiso 1 1 calc R U . . .
C34 C 0.5271(5) -0.2353(7) 0.5257(7) 0.038(2) Uani 1 1 d . . . . .
H34A H 0.526642 -0.312454 0.561793 0.046 Uiso 1 1 calc R U . . .
H34B H 0.505673 -0.158094 0.554357 0.046 Uiso 1 1 calc R U . . .
C6 C 0.3877(5) 0.0203(7) 0.2624(7) 0.039(2) Uani 1 1 d . . . . .
C5 C 0.3231(5) 0.0567(6) 0.2181(7) 0.037(2) Uani 1 1 d . . . . .
HO H 0.281716 -0.004057 0.211616 0.045 Uiso 1 1 calc R U . . .
C33 C 0.6533(6) -0.4799(6) 0.5059(9) 0.053(3) Uani 1 1 d . . . . .
H33A H 0.680364 -0.555309 0.482136 0.079 Uiso 1 1 calc R U . . .
H33B H 0.597881 -0.498045 0.506800 0.079 Uiso 1 1 calc R U . . .
H33C H 0.671875 -0.466630 0.559569 0.079 Uiso 1 1 calc R U . . .
C15 C 0.4374(5) 1.1666(6) -0.0080(9) 0.049(3) Uani 1 1 d . . . . .
HP H 0.435115 1.149003 -0.064445 0.073 Uiso 1 1 calc R U . . .
HQ H 0.481114 1.225056 0.003375 0.073 Uiso 1 1 calc R U . . .
HR H 0.389566 1.209638 0.008876 0.073 Uiso 1 1 calc R U . . .
C13 C 0.2200(5) 0.9037(7) -0.0371(8) 0.055(3) Uani 1 1 d . . . . .
HS H 0.231238 0.890064 -0.092812 0.083 Uiso 1 1 calc R U . . .
HT H 0.170431 0.949306 -0.031570 0.083 Uiso 1 1 calc R U . . .
HU H 0.217645 0.817486 -0.010453 0.083 Uiso 1 1 calc R U . . .
C29 C 0.5759(7) 0.8833(7) 0.1995(10) 0.062(4) Uani 1 1 d . . . . .
H29A H 0.536705 0.851401 0.162688 0.093 Uiso 1 1 calc R U . . .
H29B H 0.591660 0.973474 0.184756 0.093 Uiso 1 1 calc R U . . .
H29C H 0.554563 0.884343 0.252688 0.093 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 2.269(2) . ?
Au2 C21 2.002(8) . ?
Au1 P1 2.285(2) . ?
Au1 C1 1.992(10) . ?
P1 C10 1.799(10) . ?
P1 C12 1.821(6) . ?
P1 C14 1.824(7) . ?
P2 C30 1.813(9) . ?
P2 C32 1.797(7) . ?
P2 C34 1.821(8) . ?
C23 C22 1.447(13) . ?
C23 C24 1.393(11) . ?
C23 C28 1.393(9) . ?
C21 C22 1.191(12) . ?
C26 O2 1.368(10) . ?
C26 C27 1.379(10) . ?
C26 C25 1.387(11) . ?
O2 C29 1.416(11) . ?
C1 C2 1.224(14) . ?
C2 C3 1.419(13) . ?
C27 H27 0.9300 . ?
C27 C28 1.391(10) . ?
C24 H24 0.9300 . ?
C24 C25 1.373(10) . ?
C28 H28 0.9300 . ?
C25 H25 0.9300 . ?
C7 H 0.9300 . ?
C7 C8 1.401(10) . ?
C7 C6 1.376(10) . ?
C8 HA 0.9300 . ?
C8 C3 1.378(11) . ?
C3 C4 1.398(10) . ?
C10 HB 0.9700 . ?
C10 HC 0.9700 . ?
C10 C11 1.525(10) . ?
C11 HD 0.9600 . ?
C11 HE 0.9600 . ?
C11 HF 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C30 1.539(10) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
O1 C9 1.390(12) . ?
O1 C6 1.371(10) . ?
C4 HG 0.9300 . ?
C4 C5 1.418(10) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.535(13) . ?
C12 HH 0.9700 . ?
C12 HI 0.9700 . ?
C12 C13 1.475(10) . ?
C14 HJ 0.9700 . ?
C14 HK 0.9700 . ?
C14 C15 1.530(11) . ?
C9 HL 0.9600 . ?
C9 HM 0.9600 . ?
C9 HN 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 C34 1.496(14) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C6 C5 1.373(12) . ?
C5 HO 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C15 HP 0.9600 . ?
C15 HQ 0.9600 . ?
C15 HR 0.9600 . ?
C13 HS 0.9600 . ?
C13 HT 0.9600 . ?
C13 HU 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 173.5(4) . . ?
C1 Au1 P1 174.3(4) . . ?
C10 P1 Au1 110.4(2) . . ?
C10 P1 C12 105.1(4) . . ?
C10 P1 C14 104.2(4) . . ?
C12 P1 Au1 114.2(3) . . ?
C12 P1 C14 106.2(3) . . ?
C14 P1 Au1 115.8(3) . . ?
C30 P2 Au2 111.6(2) . . ?
C30 P2 C34 105.0(5) . . ?
C32 P2 Au2 117.3(4) . . ?
C32 P2 C30 104.5(4) . . ?
C32 P2 C34 107.2(4) . . ?
C34 P2 Au2 110.4(3) . . ?
C24 C23 C22 120.2(6) . . ?
C24 C23 C28 118.9(7) . . ?
C28 C23 C22 120.8(7) . . ?
C22 C21 Au2 171.6(11) . . ?
O2 C26 C27 123.2(7) . . ?
O2 C26 C25 116.0(7) . . ?
C27 C26 C25 120.8(7) . . ?
C21 C22 C23 176.4(12) . . ?
C26 O2 C29 117.9(8) . . ?
C2 C1 Au1 176.0(12) . . ?
C1 C2 C3 178.3(9) . . ?
C26 C27 H27 120.8 . . ?
C26 C27 C28 118.4(6) . . ?
C28 C27 H27 120.8 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 119.9(6) . . ?
C25 C24 H24 120.0 . . ?
C23 C28 H28 119.3 . . ?
C27 C28 C23 121.4(6) . . ?
C27 C28 H28 119.3 . . ?
C26 C25 H25 119.7 . . ?
C24 C25 C26 120.5(7) . . ?
C24 C25 H25 119.7 . . ?
C8 C7 H 120.5 . . ?
C6 C7 H 120.5 . . ?
C6 C7 C8 118.9(8) . . ?
C7 C8 HA 118.7 . . ?
C3 C8 C7 122.6(7) . . ?
C3 C8 HA 118.7 . . ?
C8 C3 C2 120.3(7) . . ?
C8 C3 C4 117.6(7) . . ?
C4 C3 C2 122.1(7) . . ?
P1 C10 HB 108.8 . . ?
P1 C10 HC 108.8 . . ?
HB C10 HC 107.7 . . ?
C11 C10 P1 113.6(7) . . ?
C11 C10 HB 108.8 . . ?
C11 C10 HC 108.8 . . ?
C10 C11 HD 109.5 . . ?
C10 C11 HE 109.5 . . ?
C10 C11 HF 109.5 . . ?
HD C11 HE 109.5 . . ?
HD C11 HF 109.5 . . ?
HE C11 HF 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 113.2(6) . . ?
C31 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
H30A C30 H30B 107.8 . . ?
C6 O1 C9 118.8(9) . . ?
C3 C4 HG 119.8 . . ?
C3 C4 C5 120.3(7) . . ?
C5 C4 HG 119.8 . . ?
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 HH 108.7 . . ?
P1 C12 HI 108.7 . . ?
HH C12 HI 107.6 . . ?
C13 C12 P1 114.2(5) . . ?
C13 C12 HH 108.7 . . ?
C13 C12 HI 108.7 . . ?
P1 C14 HJ 109.1 . . ?
P1 C14 HK 109.1 . . ?
HJ C14 HK 107.8 . . ?
C15 C14 P1 112.5(6) . . ?
C15 C14 HJ 109.1 . . ?
C15 C14 HK 109.1 . . ?
O1 C9 HL 109.5 . . ?
O1 C9 HM 109.5 . . ?
O1 C9 HN 109.5 . . ?
HL C9 HM 109.5 . . ?
HL C9 HN 109.5 . . ?
HM C9 HN 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 112.8(7) . . ?
C35 C34 H34A 109.0 . . ?
C35 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
O1 C6 C7 113.6(8) . . ?
O1 C6 C5 125.7(7) . . ?
C5 C6 C7 120.6(7) . . ?
C4 C5 HO 120.0 . . ?
C6 C5 C4 119.9(6) . . ?
C6 C5 HO 120.0 . . ?
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 HP 109.5 . . ?
C14 C15 HQ 109.5 . . ?
C14 C15 HR 109.5 . . ?
HP C15 HQ 109.5 . . ?
HP C15 HR 109.5 . . ?
HQ C15 HR 109.5 . . ?
C12 C13 HS 109.5 . . ?
C12 C13 HT 109.5 . . ?
C12 C13 HU 109.5 . . ?
HS C13 HT 109.5 . . ?
HS C13 HU 109.5 . . ?
HT C13 HU 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 42.9(7) . . . . ?
Au2 P2 C32 C33 -171.7(6) . . . . ?
Au2 P2 C34 C35 62.9(5) . . . . ?
Au1 P1 C10 C11 31.0(7) . . . . ?
Au1 P1 C12 C13 -59.4(9) . . . . ?
Au1 P1 C14 C15 -173.2(6) . . . . ?
C23 C24 C25 C26 -1.6(15) . . . . ?
C26 C27 C28 C23 -1.2(14) . . . . ?
C22 C23 C24 C25 179.3(10) . . . . ?
C22 C23 C28 C27 -177.9(9) . . . . ?
O2 C26 C27 C28 178.8(10) . . . . ?
O2 C26 C25 C24 -177.5(9) . . . . ?
C2 C3 C4 C5 -178.7(10) . . . . ?
C27 C26 O2 C29 10.2(16) . . . . ?
C27 C26 C25 C24 1.3(15) . . . . ?
C24 C23 C28 C27 0.8(14) . . . . ?
C28 C23 C24 C25 0.6(14) . . . . ?
C25 C26 O2 C29 -171.0(11) . . . . ?
C25 C26 C27 C28 0.1(14) . . . . ?
C7 C8 C3 C2 178.0(10) . . . . ?
C7 C8 C3 C4 -3.0(15) . . . . ?
C7 C6 C5 C4 -0.6(16) . . . . ?
C8 C7 C6 O1 178.5(10) . . . . ?
C8 C7 C6 C5 0.0(16) . . . . ?
C8 C3 C4 C5 2.3(14) . . . . ?
C3 C4 C5 C6 -0.6(15) . . . . ?
C10 P1 C12 C13 61.7(9) . . . . ?
C10 P1 C14 C15 65.3(7) . . . . ?
C30 P2 C32 C33 64.2(8) . . . . ?
C30 P2 C34 C35 -176.7(5) . . . . ?
O1 C6 C5 C4 -179.0(11) . . . . ?
C32 P2 C30 C31 170.6(6) . . . . ?
C32 P2 C34 C35 -66.0(6) . . . . ?
C12 P1 C10 C11 -92.6(6) . . . . ?
C12 P1 C14 C15 -45.3(8) . . . . ?
C14 P1 C10 C11 156.0(6) . . . . ?
C14 P1 C12 C13 171.7(8) . . . . ?
C9 O1 C6 C7 -169.2(11) . . . . ?
C9 O1 C6 C5 9.3(18) . . . . ?
C34 P2 C30 C31 -76.8(7) . . . . ?
C34 P2 C32 C33 -46.9(9) . . . . ?
C6 C7 C8 C3 1.9(16) . . . . ?

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 . . . 1.00000000 0.00000000 0.00000000
omega rotation goniometer -1 . -0.00106000 0.00000000 0.00000000 1.00000000
kappa rotation goniometer -1 omega 0.00000000 -0.76604444 0.00000000 0.64278761
phi rotation goniometer -1 kappa . 0.00000000 0.00000000 1.00000000
theta rotation goniometer -1 . 0.00200000 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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.288
_oxdiff_exptl_absorpt_empirical_full_min 0.860
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.06(3)
2 0.94(3)

# start Validation Reply Form
_vrf_PLAT029_0004_1p62GPa        
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.632 Why?  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 39 deg.
;
_vrf_PLAT911_0004_1p62GPa        
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        989 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_0008_1p80GPa
_database_code_depnum_ccdc_archive 'CCDC 2370907'
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 -0.0001 0.0005 '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 0.0016 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0342 0.0304 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -0.4672 3.5799 '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                   16.9319(3)
_cell_length_b                   9.83974(8)
_cell_length_c                   16.6583(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2775.36(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4902
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.6370
_cell_measurement_theta_min      1.8260
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.604
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69162
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.136
_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 daphne-7575 as pressure medium.,Luminescent'
_exptl_crystal_pressure_history  
'Pressurized to 1.80 GPa and left to stabilize over ? hours.'
_exptl_crystal_size_max          0.0025
_exptl_crystal_size_mid          0.002
_exptl_crystal_size_min          0.0015
_exptl_special_details           
;
High-pressure measurement at 1.80(5) GPa in a Merill-Basset Diamond Anvil Cell
with effective opening angle of 39 deg. and daphne-7575 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  0.0347
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.631
_diffrn_reflns_Laue_measured_fraction_max 0.435
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9975
_diffrn_reflns_point_group_measured_fraction_full 0.578
_diffrn_reflns_point_group_measured_fraction_max 0.365
_diffrn_reflns_theta_full        14.241
_diffrn_reflns_theta_max         21.648
_diffrn_reflns_theta_min         1.550
_diffrn_ambient_environment      'Diamond Anvil Cell filled with daphne-7575'
_diffrn_ambient_pressure         1800000
_diffrn_ambient_temperature      293(2)
_diffrn_crystal_treatment        
'pressurized rapidly in daphne-7575 as a hydrostatic medium'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 13.3333
_diffrn_measured_fraction_theta_full 0.631
_diffrn_measured_fraction_theta_max 0.435
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  39.00   0.50    1.00    --    0.00   0.00   0.00  156
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_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      0.0117123204
_diffrn_orient_matrix_UB_12      0.0031741215
_diffrn_orient_matrix_UB_13      0.0214736389
_diffrn_orient_matrix_UB_21      -0.0030900627
_diffrn_orient_matrix_UB_22      -0.0408032600
_diffrn_orient_matrix_UB_23      0.0038405490
_diffrn_orient_matrix_UB_31      0.0209632884
_diffrn_orient_matrix_UB_32      -0.0077801832
_diffrn_orient_matrix_UB_33      -0.0114154877
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.410
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.608
_reflns_Friedel_fraction_full    0.518
_reflns_Friedel_fraction_max     0.288
_reflns_number_gt                5569
_reflns_number_total             6181
_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         1.370
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.10(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6181
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0301
_refine_ls_restrained_S_all      0.995
_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)+(0.0383P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0821
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.90(3)
 0.10(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 0.63364(2) -0.01002(2) 0.42008(2) 0.03364(9) Uani 1 1 d . . . . .
Au1 Au 0.37782(2) 0.70734(2) 0.07785(2) 0.03394(9) Uani 1 1 d . . . . .
P1 P 0.37784(9) 0.9039(2) 0.00533(17) 0.0286(6) Uani 1 1 d . . . . .
P2 P 0.62825(10) -0.1996(2) 0.49741(18) 0.0307(6) Uani 1 1 d . . . . .
C23 C 0.6352(4) 0.4167(8) 0.3034(7) 0.033(2) Uani 1 1 d . . . . .
C21 C 0.6344(5) 0.1680(8) 0.3644(9) 0.041(3) Uani 1 1 d . . . . .
C26 C 0.6358(5) 0.6739(7) 0.2346(7) 0.034(2) Uani 1 1 d . . . . .
C22 C 0.6330(5) 0.2819(9) 0.3382(8) 0.034(2) Uani 1 1 d . . . . .
O2 O 0.6429(4) 0.7950(6) 0.1964(7) 0.051(2) Uani 1 1 d . . . . .
C1 C 0.3796(5) 0.5252(9) 0.1319(9) 0.040(3) Uani 1 1 d . . . . .
C2 C 0.3801(5) 0.4106(9) 0.1584(9) 0.040(3) Uani 1 1 d . . . . .
C27 C 0.5662(4) 0.6220(6) 0.2630(7) 0.037(2) Uani 1 1 d . . . . .
H27 H 0.519533 0.671344 0.258498 0.044 Uiso 1 1 calc R U . . .
C24 C 0.7050(4) 0.4725(6) 0.2744(6) 0.035(2) Uani 1 1 d . . . . .
H24 H 0.751726 0.423213 0.277945 0.042 Uiso 1 1 calc R U . . .
C28 C 0.5664(4) 0.4940(7) 0.2987(5) 0.0318(17) Uani 1 1 d . . . . .
H28 H 0.519654 0.459510 0.319888 0.038 Uiso 1 1 calc R U . . .
C25 C 0.7056(5) 0.5994(7) 0.2405(7) 0.043(3) Uani 1 1 d . . . . .
H25 H 0.752631 0.635887 0.221466 0.051 Uiso 1 1 calc R U . . .
C7 C 0.4509(4) 0.1087(7) 0.2725(7) 0.043(2) Uani 1 1 d . . . . .
H7 H 0.494309 0.084302 0.303422 0.052 Uiso 1 1 calc R U . . .
C8 C 0.4466(4) 0.2361(6) 0.2353(7) 0.036(2) Uani 1 1 d . . . . .
H8 H 0.489268 0.295036 0.239730 0.043 Uiso 1 1 calc R U . . .
C3 C 0.3809(4) 0.2773(8) 0.1921(7) 0.030(2) Uani 1 1 d . . . . .
C10 C 0.4050(5) 0.8702(6) -0.0974(6) 0.035(2) Uani 1 1 d . . . . .
H10A H 0.381772 0.939470 -0.131509 0.042 Uiso 1 1 calc R U . . .
H10B H 0.461936 0.876987 -0.102491 0.042 Uiso 1 1 calc R U . . .
C11 C 0.3786(6) 0.7298(7) -0.1275(9) 0.048(3) Uani 1 1 d . . . . .
H11A H 0.393232 0.719440 -0.182827 0.071 Uiso 1 1 calc R U . . .
H11B H 0.322286 0.721901 -0.122379 0.071 Uiso 1 1 calc R U . . .
H11C H 0.403678 0.660394 -0.096068 0.071 Uiso 1 1 calc R U . . .
C31 C 0.6645(5) -0.0365(7) 0.6309(8) 0.044(3) Uani 1 1 d . . . . .
H31A H 0.679893 0.034903 0.594898 0.066 Uiso 1 1 calc R U . . .
H31B H 0.694444 -0.029505 0.679693 0.066 Uiso 1 1 calc R U . . .
H31C H 0.609227 -0.028276 0.642904 0.066 Uiso 1 1 calc R U . . .
C30 C 0.6804(5) -0.1758(7) 0.5912(6) 0.037(2) Uani 1 1 d . . . . .
H30A H 0.665026 -0.247201 0.628165 0.044 Uiso 1 1 calc R U . . .
H30B H 0.736663 -0.184755 0.581456 0.044 Uiso 1 1 calc R U . . .
O1 O 0.3981(5) -0.1047(7) 0.3000(8) 0.064(3) Uani 1 1 d . . . . .
C4 C 0.3198(4) 0.1850(7) 0.1823(7) 0.038(2) Uani 1 1 d . . . . .
H4 H 0.276125 0.209256 0.151559 0.046 Uiso 1 1 calc R U . . .
C32 C 0.6694(5) -0.3535(6) 0.4557(7) 0.037(2) Uani 1 1 d . . . . .
H32A H 0.647892 -0.366884 0.402312 0.044 Uiso 1 1 calc R U . . .
H32B H 0.726066 -0.342415 0.450459 0.044 Uiso 1 1 calc R U . . .
C12 C 0.2831(4) 0.9888(8) -0.0001(7) 0.041(2) Uani 1 1 d . . . . .
H12A H 0.267636 1.016098 0.053649 0.049 Uiso 1 1 calc R U . . .
H12B H 0.288850 1.070623 -0.031978 0.049 Uiso 1 1 calc R U . . .
C14 C 0.4484(4) 1.0338(6) 0.0367(7) 0.037(2) Uani 1 1 d . . . . .
H14A H 0.442851 1.048656 0.093989 0.044 Uiso 1 1 calc R U . . .
H14B H 0.501488 1.000807 0.026945 0.044 Uiso 1 1 calc R U . . .
C9 C 0.3457(6) -0.2092(7) 0.2832(9) 0.056(4) Uani 1 1 d . . . . .
H9A H 0.352867 -0.238637 0.228740 0.083 Uiso 1 1 calc R U . . .
H9B H 0.292546 -0.177375 0.290285 0.083 Uiso 1 1 calc R U . . .
H9C H 0.355368 -0.283886 0.318937 0.083 Uiso 1 1 calc R U . . .
C35 C 0.4758(5) -0.2672(8) 0.4544(9) 0.049(3) Uani 1 1 d . . . . .
H35A H 0.480019 -0.194626 0.416205 0.074 Uiso 1 1 calc R U . . .
H35B H 0.421899 -0.275633 0.471675 0.074 Uiso 1 1 calc R U . . .
H35C H 0.492487 -0.350766 0.429973 0.074 Uiso 1 1 calc R U . . .
C34 C 0.5273(5) -0.2371(7) 0.5255(7) 0.037(2) Uani 1 1 d . . . . .
H34A H 0.526837 -0.314743 0.561403 0.045 Uiso 1 1 calc R U . . .
H34B H 0.505572 -0.160125 0.554442 0.045 Uiso 1 1 calc R U . . .
C6 C 0.3878(6) 0.0197(8) 0.2614(8) 0.039(2) Uani 1 1 d . . . . .
C5 C 0.3224(5) 0.0567(7) 0.2176(7) 0.036(2) Uani 1 1 d . . . . .
H5 H 0.280348 -0.003276 0.211517 0.044 Uiso 1 1 calc R U . . .
C33 C 0.6527(7) -0.4811(7) 0.5063(10) 0.058(4) Uani 1 1 d . . . . .
H33A H 0.668623 -0.560437 0.476915 0.087 Uiso 1 1 calc R U . . .
H33B H 0.597255 -0.486322 0.517874 0.087 Uiso 1 1 calc R U . . .
H33C H 0.681858 -0.476141 0.555631 0.087 Uiso 1 1 calc R U . . .
C15 C 0.4377(5) 1.1680(6) -0.0064(9) 0.049(3) Uani 1 1 d . . . . .
H15A H 0.435115 1.152386 -0.063203 0.073 Uiso 1 1 calc R U . . .
H15B H 0.481524 1.226515 0.005455 0.073 Uiso 1 1 calc R U . . .
H15C H 0.389603 1.210194 0.011298 0.073 Uiso 1 1 calc R U . . .
C13 C 0.2187(6) 0.9044(8) -0.0353(9) 0.055(4) Uani 1 1 d . . . . .
H13A H 0.227544 0.893772 -0.091859 0.083 Uiso 1 1 calc R U . . .
H13B H 0.168819 0.948320 -0.026627 0.083 Uiso 1 1 calc R U . . .
H13C H 0.218346 0.816674 -0.010037 0.083 Uiso 1 1 calc R U . . .
C29 C 0.5764(7) 0.8842(7) 0.2011(10) 0.060(4) Uani 1 1 d . . . . .
H29A H 0.534279 0.849176 0.168517 0.090 Uiso 1 1 calc R U . . .
H29B H 0.591157 0.972770 0.182094 0.090 Uiso 1 1 calc R U . . .
H29C H 0.559043 0.890629 0.255828 0.090 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 2.269(3) . ?
Au2 C21 1.983(9) . ?
Au1 P1 2.280(2) . ?
Au1 C1 2.006(10) . ?
P1 C10 1.803(11) . ?
P1 C12 1.812(7) . ?
P1 C14 1.826(7) . ?
P2 C30 1.810(9) . ?
P2 C32 1.805(7) . ?
P2 C34 1.811(8) . ?
C23 C22 1.447(13) . ?
C23 C24 1.390(11) . ?
C23 C28 1.395(10) . ?
C21 C22 1.203(12) . ?
C26 O2 1.357(10) . ?
C26 C27 1.370(11) . ?
C26 C25 1.393(11) . ?
O2 C29 1.431(12) . ?
C1 C2 1.211(15) . ?
C2 C3 1.427(13) . ?
C27 H27 0.9300 . ?
C27 C28 1.393(10) . ?
C24 H24 0.9300 . ?
C24 C25 1.370(11) . ?
C28 H28 0.9300 . ?
C25 H25 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.400(11) . ?
C7 C6 1.394(11) . ?
C8 H8 0.9300 . ?
C8 C3 1.385(12) . ?
C3 C4 1.387(10) . ?
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 1.546(11) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
O1 C9 1.387(11) . ?
O1 C6 1.393(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.393(10) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.538(14) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.490(12) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.513(11) . ?
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 1.500(14) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C6 C5 1.376(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 173.0(4) . . ?
C1 Au1 P1 174.6(4) . . ?
C10 P1 Au1 110.3(2) . . ?
C10 P1 C12 105.3(5) . . ?
C10 P1 C14 103.5(4) . . ?
C12 P1 Au1 114.7(3) . . ?
C12 P1 C14 105.7(3) . . ?
C14 P1 Au1 116.3(3) . . ?
C30 P2 Au2 111.3(3) . . ?
C30 P2 C34 105.3(5) . . ?
C32 P2 Au2 117.1(3) . . ?
C32 P2 C30 104.6(4) . . ?
C32 P2 C34 107.0(4) . . ?
C34 P2 Au2 110.6(3) . . ?
C24 C23 C22 121.5(6) . . ?
C24 C23 C28 118.4(7) . . ?
C28 C23 C22 120.1(7) . . ?
C22 C21 Au2 173.2(12) . . ?
O2 C26 C27 124.5(7) . . ?
O2 C26 C25 114.9(8) . . ?
C27 C26 C25 120.6(7) . . ?
C21 C22 C23 176.5(11) . . ?
C26 O2 C29 116.3(8) . . ?
C2 C1 Au1 174.7(12) . . ?
C1 C2 C3 178.2(14) . . ?
C26 C27 H27 120.6 . . ?
C26 C27 C28 118.9(6) . . ?
C28 C27 H27 120.6 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.6(7) . . ?
C25 C24 H24 119.7 . . ?
C23 C28 H28 119.4 . . ?
C27 C28 C23 121.3(7) . . ?
C27 C28 H28 119.4 . . ?
C26 C25 H25 119.9 . . ?
C24 C25 C26 120.2(7) . . ?
C24 C25 H25 119.9 . . ?
C8 C7 H7 121.2 . . ?
C6 C7 H7 121.2 . . ?
C6 C7 C8 117.7(8) . . ?
C7 C8 H8 118.9 . . ?
C3 C8 C7 122.3(7) . . ?
C3 C8 H8 118.9 . . ?
C8 C3 C2 118.8(7) . . ?
C8 C3 C4 117.9(7) . . ?
C4 C3 C2 123.2(8) . . ?
P1 C10 H10A 108.8 . . ?
P1 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 P1 113.6(8) . . ?
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(6) . . ?
C31 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C9 O1 C6 118.5(9) . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.3(8) . . ?
C5 C4 H4 119.3 . . ?
P2 C32 H32A 108.8 . . ?
P2 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C33 C32 P2 113.8(8) . . ?
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 114.2(6) . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
P1 C14 H14A 108.9 . . ?
P1 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 P1 113.4(6) . . ?
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 109.1 . . ?
P2 C34 H34B 109.1 . . ?
C35 C34 P2 112.6(7) . . ?
C35 C34 H34A 109.1 . . ?
C35 C34 H34B 109.1 . . ?
H34A C34 H34B 107.8 . . ?
O1 C6 C7 113.3(9) . . ?
C5 C6 C7 121.4(8) . . ?
C5 C6 O1 125.4(8) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.3(7) . . ?
C6 C5 H5 120.3 . . ?
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 43.0(7) . . . . ?
Au2 P2 C32 C33 -171.6(6) . . . . ?
Au2 P2 C34 C35 62.6(6) . . . . ?
Au1 P1 C10 C11 31.9(7) . . . . ?
Au1 P1 C12 C13 -58.3(10) . . . . ?
Au1 P1 C14 C15 -172.1(7) . . . . ?
C23 C24 C25 C26 -0.3(16) . . . . ?
C26 C27 C28 C23 -2.3(14) . . . . ?
C22 C23 C24 C25 179.0(10) . . . . ?
C22 C23 C28 C27 -177.7(9) . . . . ?
O2 C26 C27 C28 177.8(10) . . . . ?
O2 C26 C25 C24 -176.8(10) . . . . ?
C2 C3 C4 C5 -178.7(10) . . . . ?
C27 C26 O2 C29 13.1(17) . . . . ?
C27 C26 C25 C24 0.6(17) . . . . ?
C24 C23 C28 C27 2.6(15) . . . . ?
C28 C23 C24 C25 -1.3(15) . . . . ?
C25 C26 O2 C29 -169.6(11) . . . . ?
C25 C26 C27 C28 0.7(16) . . . . ?
C7 C8 C3 C2 177.8(10) . . . . ?
C7 C8 C3 C4 -3.6(15) . . . . ?
C7 C6 C5 C4 1.1(16) . . . . ?
C8 C7 C6 O1 179.3(10) . . . . ?
C8 C7 C6 C5 -1.9(16) . . . . ?
C8 C3 C4 C5 2.7(15) . . . . ?
C3 C4 C5 C6 -1.5(15) . . . . ?
C10 P1 C12 C13 63.1(9) . . . . ?
C10 P1 C14 C15 66.8(8) . . . . ?
C30 P2 C32 C33 64.6(8) . . . . ?
C30 P2 C34 C35 -177.0(5) . . . . ?
O1 C6 C5 C4 179.8(12) . . . . ?
C32 P2 C30 C31 170.4(6) . . . . ?
C32 P2 C34 C35 -66.1(7) . . . . ?
C12 P1 C10 C11 -92.3(7) . . . . ?
C12 P1 C14 C15 -43.7(9) . . . . ?
C14 P1 C10 C11 157.0(6) . . . . ?
C14 P1 C12 C13 172.3(9) . . . . ?
C9 O1 C6 C7 -169.9(11) . . . . ?
C9 O1 C6 C5 11.3(19) . . . . ?
C34 P2 C30 C31 -76.9(7) . . . . ?
C34 P2 C32 C33 -46.8(9) . . . . ?
C6 C7 C8 C3 3.2(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 . . . 1.00000000 0.00000000 0.00000000
omega rotation goniometer -1 . -0.00106000 0.00000000 0.00000000 1.00000000
kappa rotation goniometer -1 omega 0.00000000 -0.76604444 0.00000000 0.64278761
phi rotation goniometer -1 kappa . 0.00000000 0.00000000 1.00000000
theta rotation goniometer -1 . 0.00200000 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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.328
_oxdiff_exptl_absorpt_empirical_full_min 0.830
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.90(3)
2 0.10(3)

# start Validation Reply Form
_vrf_PLAT029_0008_1p80GPa        
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.631 Why?  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 39 deg.
;
_vrf_PLAT911_0008_1p80GPa        
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        983 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_0009_1p80GPa
_database_code_depnum_ccdc_archive 'CCDC 2370905'
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 -0.0001 0.0005 '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 0.0016 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0342 0.0304 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -0.4672 3.5799 '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                   16.9299(3)
_cell_length_b                   9.84107(14)
_cell_length_c                   16.6630(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2776.20(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4446
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.0100
_cell_measurement_theta_min      1.5520
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.603
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81309
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.135
_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 daphne-7575 as pressure medium.,Luminescent'
_exptl_crystal_pressure_history  
'Pressurized to 1.80 GPa and left to stabilize over ? hours.'
_exptl_crystal_size_max          0.004
_exptl_crystal_size_mid          0.0015
_exptl_crystal_size_min          0.001
_exptl_special_details           
;
High-pressure measurement at 1.80(5) GPa in a Merill-Basset Diamond Anvil Cell
with effective opening angle of 39 deg. and daphne-7575 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  0.0249
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.808
_diffrn_reflns_Laue_measured_fraction_max 0.522
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10302
_diffrn_reflns_point_group_measured_fraction_full 0.711
_diffrn_reflns_point_group_measured_fraction_max 0.425
_diffrn_reflns_theta_full        14.241
_diffrn_reflns_theta_max         21.550
_diffrn_reflns_theta_min         1.557
_diffrn_ambient_environment      'Diamond Anvil Cell filled with daphne-7575'
_diffrn_ambient_pressure         1800000
_diffrn_ambient_temperature      293(2)
_diffrn_crystal_treatment        
'pressurized rapidly in daphne-7575 as a hydrostatic medium'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 13.3333
_diffrn_measured_fraction_theta_full 0.808
_diffrn_measured_fraction_theta_max 0.522
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  39.00   0.50    1.00    --    0.00   0.00   0.00  156
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_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      -0.0162284172
_diffrn_orient_matrix_UB_12      0.0094548125
_diffrn_orient_matrix_UB_13      -0.0173902106
_diffrn_orient_matrix_UB_21      -0.0178620522
_diffrn_orient_matrix_UB_22      -0.0040793704
_diffrn_orient_matrix_UB_23      0.0164411587
_diffrn_orient_matrix_UB_31      0.0020107379
_diffrn_orient_matrix_UB_32      0.0403619855
_diffrn_orient_matrix_UB_33      0.0057392167
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.410
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.559
_reflns_Friedel_fraction_full    0.600
_reflns_Friedel_fraction_max     0.318
_reflns_number_gt                6234
_reflns_number_total             7103
_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         2.346
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.152
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.59(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         7103
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0322
_refine_ls_restrained_S_all      0.988
_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)+(0.0421P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0840
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.41(3)
 0.59(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 0.63358(2) -0.00951(2) 0.42005(2) 0.03527(7) Uani 1 1 d . . . . .
Au1 Au 0.37794(2) 0.70768(3) 0.07797(2) 0.03576(7) Uani 1 1 d . . . . .
P1 P 0.37771(10) 0.9046(3) 0.00542(12) 0.0299(4) Uani 1 1 d . . . . .
P2 P 0.62827(10) -0.1985(3) 0.49757(13) 0.0315(5) Uani 1 1 d . . . . .
C23 C 0.6355(4) 0.4164(9) 0.3046(5) 0.0334(15) Uani 1 1 d . . . . .
C21 C 0.6345(5) 0.1694(9) 0.3640(6) 0.0390(19) Uani 1 1 d . . . . .
C26 C 0.6355(4) 0.6734(8) 0.2333(5) 0.0344(15) Uani 1 1 d . . . . .
C22 C 0.6343(5) 0.2830(10) 0.3384(6) 0.0384(17) Uani 1 1 d . . . . .
O2 O 0.6423(4) 0.7958(7) 0.1965(5) 0.0504(16) Uani 1 1 d . . . . .
C1 C 0.3794(5) 0.5256(10) 0.1316(6) 0.042(2) Uani 1 1 d . . . . .
C2 C 0.3793(4) 0.4106(10) 0.1594(5) 0.0374(17) Uani 1 1 d . . . . .
C27 C 0.5658(4) 0.6214(7) 0.2620(4) 0.0350(14) Uani 1 1 d . . . . .
H27 H 0.518991 0.670123 0.257191 0.042 Uiso 1 1 calc R U . . .
C24 C 0.7053(4) 0.4727(7) 0.2751(4) 0.0365(14) Uani 1 1 d . . . . .
H24 H 0.752131 0.423778 0.279088 0.044 Uiso 1 1 calc R U . . .
C28 C 0.5667(4) 0.4936(8) 0.2986(4) 0.0369(13) Uani 1 1 d . . . . .
H28 H 0.519967 0.459020 0.319564 0.044 Uiso 1 1 calc R U . . .
C25 C 0.7060(4) 0.5995(8) 0.2402(5) 0.0392(15) Uani 1 1 d . . . . .
H25 H 0.753149 0.636079 0.221263 0.047 Uiso 1 1 calc R U . . .
C7 C 0.4492(5) 0.1101(8) 0.2718(5) 0.0420(16) Uani 1 1 d . . . . .
H7 H 0.492571 0.085840 0.302900 0.050 Uiso 1 1 calc R U . . .
C8 C 0.4470(5) 0.2350(7) 0.2373(5) 0.0385(15) Uani 1 1 d . . . . .
H8 H 0.489892 0.293004 0.243680 0.046 Uiso 1 1 calc R U . . .
C3 C 0.3808(4) 0.2797(9) 0.1917(5) 0.0329(15) Uani 1 1 d . . . . .
C10 C 0.4048(5) 0.8705(7) -0.0981(4) 0.0370(14) Uani 1 1 d . . . . .
H10A H 0.381096 0.939077 -0.132253 0.044 Uiso 1 1 calc R U . . .
H10B H 0.461694 0.877886 -0.103437 0.044 Uiso 1 1 calc R U . . .
C11 C 0.3787(5) 0.7294(9) -0.1273(6) 0.0457(19) Uani 1 1 d . . . . .
H11A H 0.392956 0.718540 -0.182723 0.069 Uiso 1 1 calc R U . . .
H11B H 0.322526 0.720783 -0.121657 0.069 Uiso 1 1 calc R U . . .
H11C H 0.404429 0.660666 -0.095849 0.069 Uiso 1 1 calc R U . . .
C31 C 0.6652(6) -0.0369(8) 0.6300(5) 0.051(2) Uani 1 1 d . . . . .
H31A H 0.681669 0.033935 0.594080 0.076 Uiso 1 1 calc R U . . .
H31B H 0.693973 -0.029733 0.679409 0.076 Uiso 1 1 calc R U . . .
H31C H 0.609667 -0.028141 0.640507 0.076 Uiso 1 1 calc R U . . .
C30 C 0.6815(5) -0.1757(7) 0.5914(4) 0.0381(15) Uani 1 1 d . . . . .
H30A H 0.666274 -0.246863 0.628573 0.046 Uiso 1 1 calc R U . . .
H30B H 0.737737 -0.184399 0.581422 0.046 Uiso 1 1 calc R U . . .
O1 O 0.3983(5) -0.1029(8) 0.3011(5) 0.070(2) Uani 1 1 d . . . . .
C4 C 0.3195(4) 0.1858(7) 0.1836(4) 0.0382(15) Uani 1 1 d . . . . .
H4 H 0.274968 0.210751 0.154464 0.046 Uiso 1 1 calc R U . . .
C32 C 0.6689(5) -0.3521(7) 0.4554(5) 0.0418(16) Uani 1 1 d . . . . .
H32A H 0.647451 -0.363985 0.401933 0.050 Uiso 1 1 calc R U . . .
H32B H 0.725598 -0.340572 0.450034 0.050 Uiso 1 1 calc R U . . .
C12 C 0.2825(4) 0.9901(10) 0.0001(6) 0.0446(15) Uani 1 1 d . . . . .
H12A H 0.266572 1.016187 0.053889 0.053 Uiso 1 1 calc R U . . .
H12B H 0.288289 1.072631 -0.031192 0.053 Uiso 1 1 calc R U . . .
C14 C 0.4477(4) 1.0340(7) 0.0370(4) 0.0353(14) Uani 1 1 d . . . . .
H14A H 0.441932 1.048941 0.094201 0.042 Uiso 1 1 calc R U . . .
H14B H 0.500923 1.001121 0.027454 0.042 Uiso 1 1 calc R U . . .
C9 C 0.3459(6) -0.2091(9) 0.2826(6) 0.054(2) Uani 1 1 d . . . . .
H9A H 0.339792 -0.215420 0.225458 0.080 Uiso 1 1 calc R U . . .
H9B H 0.295479 -0.191310 0.306831 0.080 Uiso 1 1 calc R U . . .
H9C H 0.366582 -0.293146 0.302938 0.080 Uiso 1 1 calc R U . . .
C35 C 0.4750(5) -0.2674(9) 0.4532(5) 0.0467(18) Uani 1 1 d . . . . .
H35A H 0.474082 -0.190011 0.418168 0.070 Uiso 1 1 calc R U . . .
H35B H 0.422392 -0.286969 0.471216 0.070 Uiso 1 1 calc R U . . .
H35C H 0.495696 -0.344496 0.424848 0.070 Uiso 1 1 calc R U . . .
C34 C 0.5272(4) -0.2369(8) 0.5251(5) 0.0394(15) Uani 1 1 d . . . . .
H34A H 0.526910 -0.314686 0.560886 0.047 Uiso 1 1 calc R U . . .
H34B H 0.505303 -0.160237 0.554206 0.047 Uiso 1 1 calc R U . . .
C6 C 0.3889(5) 0.0190(9) 0.2617(6) 0.0427(18) Uani 1 1 d . . . . .
C5 C 0.3221(5) 0.0557(7) 0.2175(5) 0.0396(16) Uani 1 1 d . . . . .
H5 H 0.280464 -0.004830 0.210727 0.047 Uiso 1 1 calc R U . . .
C33 C 0.6538(6) -0.4795(8) 0.5024(7) 0.058(2) Uani 1 1 d . . . . .
H33A H 0.597932 -0.493050 0.507835 0.088 Uiso 1 1 calc R U . . .
H33B H 0.677254 -0.471399 0.554660 0.088 Uiso 1 1 calc R U . . .
H33C H 0.676639 -0.555614 0.474804 0.088 Uiso 1 1 calc R U . . .
C15 C 0.4368(5) 1.1684(8) -0.0066(6) 0.050(2) Uani 1 1 d . . . . .
H15A H 0.430073 1.151783 -0.062922 0.075 Uiso 1 1 calc R U . . .
H15B H 0.482550 1.224351 0.001667 0.075 Uiso 1 1 calc R U . . .
H15C H 0.390961 1.213883 0.014065 0.075 Uiso 1 1 calc R U . . .
C13 C 0.2187(5) 0.9054(9) -0.0363(6) 0.054(2) Uani 1 1 d . . . . .
H13A H 0.232343 0.883996 -0.090770 0.081 Uiso 1 1 calc R U . . .
H13B H 0.169852 0.954816 -0.035357 0.081 Uiso 1 1 calc R U . . .
H13C H 0.213004 0.822832 -0.006152 0.081 Uiso 1 1 calc R U . . .
C29 C 0.5771(7) 0.8841(9) 0.1992(7) 0.064(3) Uani 1 1 d . . . . .
H29A H 0.534168 0.845593 0.169112 0.096 Uiso 1 1 calc R U . . .
H29B H 0.591448 0.970171 0.176261 0.096 Uiso 1 1 calc R U . . .
H29C H 0.561005 0.896976 0.253888 0.096 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 2.266(3) . ?
Au2 C21 1.993(8) . ?
Au1 P1 2.284(3) . ?
Au1 C1 2.003(10) . ?
P1 C10 1.816(8) . ?
P1 C12 1.821(7) . ?
P1 C14 1.817(7) . ?
P2 C30 1.819(7) . ?
P2 C32 1.804(7) . ?
P2 C34 1.812(8) . ?
C23 C22 1.429(13) . ?
C23 C24 1.395(10) . ?
C23 C28 1.394(11) . ?
C21 C22 1.196(13) . ?
C26 O2 1.356(10) . ?
C26 C27 1.372(10) . ?
C26 C25 1.403(11) . ?
O2 C29 1.407(12) . ?
C1 C2 1.223(14) . ?
C2 C3 1.396(13) . ?
C27 H27 0.9300 . ?
C27 C28 1.397(11) . ?
C24 H24 0.9300 . ?
C24 C25 1.377(10) . ?
C28 H28 0.9300 . ?
C25 H25 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.358(10) . ?
C7 C6 1.369(12) . ?
C8 H8 0.9300 . ?
C8 C3 1.424(10) . ?
C3 C4 1.396(10) . ?
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 1.534(10) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
O1 C9 1.405(11) . ?
O1 C6 1.376(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.400(10) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.500(12) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.492(11) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.520(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 1.396(11) . ?
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 172.9(3) . . ?
C1 Au1 P1 174.5(3) . . ?
C10 P1 Au1 110.2(3) . . ?
C10 P1 C12 105.3(4) . . ?
C10 P1 C14 103.9(4) . . ?
C12 P1 Au1 114.8(3) . . ?
C14 P1 Au1 116.1(2) . . ?
C14 P1 C12 105.5(4) . . ?
C30 P2 Au2 111.7(3) . . ?
C32 P2 Au2 116.8(3) . . ?
C32 P2 C30 104.4(4) . . ?
C32 P2 C34 106.5(4) . . ?
C34 P2 Au2 110.7(3) . . ?
C34 P2 C30 106.0(4) . . ?
C24 C23 C22 121.1(7) . . ?
C28 C23 C22 121.1(7) . . ?
C28 C23 C24 117.8(8) . . ?
C22 C21 Au2 173.0(9) . . ?
O2 C26 C27 124.2(7) . . ?
O2 C26 C25 115.1(7) . . ?
C27 C26 C25 120.7(7) . . ?
C21 C22 C23 177.5(10) . . ?
C26 O2 C29 117.9(7) . . ?
C2 C1 Au1 175.7(9) . . ?
C1 C2 C3 178.9(9) . . ?
C26 C27 H27 120.7 . . ?
C26 C27 C28 118.6(7) . . ?
C28 C27 H27 120.7 . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.1(7) . . ?
C25 C24 H24 119.5 . . ?
C23 C28 C27 122.1(7) . . ?
C23 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C26 C25 H25 120.1 . . ?
C24 C25 C26 119.8(7) . . ?
C24 C25 H25 120.1 . . ?
C8 C7 H7 119.3 . . ?
C8 C7 C6 121.4(7) . . ?
C6 C7 H7 119.3 . . ?
C7 C8 H8 119.1 . . ?
C7 C8 C3 121.8(7) . . ?
C3 C8 H8 119.1 . . ?
C2 C3 C8 120.3(7) . . ?
C4 C3 C2 124.1(7) . . ?
C4 C3 C8 115.6(7) . . ?
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 109.1 . . ?
P2 C30 H30B 109.1 . . ?
C31 C30 P2 112.4(5) . . ?
C31 C30 H30A 109.1 . . ?
C31 C30 H30B 109.1 . . ?
H30A C30 H30B 107.9 . . ?
C6 O1 C9 118.1(7) . . ?
C3 C4 H4 118.6 . . ?
C3 C4 C5 122.9(7) . . ?
C5 C4 H4 118.6 . . ?
P2 C32 H32A 108.4 . . ?
P2 C32 H32B 108.4 . . ?
H32A C32 H32B 107.4 . . ?
C33 C32 P2 115.6(6) . . ?
C33 C32 H32A 108.4 . . ?
C33 C32 H32B 108.4 . . ?
P1 C12 H12A 108.8 . . ?
P1 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 P1 113.7(6) . . ?
C13 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
P1 C14 H14A 109.0 . . ?
P1 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 P1 113.1(5) . . ?
C15 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
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 113.0(5) . . ?
C35 C34 H34A 109.0 . . ?
C35 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
C7 C6 O1 115.2(7) . . ?
C7 C6 C5 120.0(8) . . ?
O1 C6 C5 124.8(8) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.3(7) . . ?
C6 C5 H5 120.8 . . ?
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(7) . . . . ?
Au2 P2 C32 C33 -171.1(6) . . . . ?
Au2 P2 C34 C35 62.1(6) . . . . ?
Au1 P1 C10 C11 31.5(7) . . . . ?
Au1 P1 C12 C13 -59.2(7) . . . . ?
Au1 P1 C14 C15 -172.3(5) . . . . ?
C23 C24 C25 C26 -0.6(11) . . . . ?
C26 C27 C28 C23 -1.9(11) . . . . ?
C22 C23 C24 C25 177.9(8) . . . . ?
C22 C23 C28 C27 -176.7(8) . . . . ?
O2 C26 C27 C28 179.8(7) . . . . ?
O2 C26 C25 C24 -178.6(7) . . . . ?
C2 C3 C4 C5 -179.2(8) . . . . ?
C27 C26 O2 C29 10.6(12) . . . . ?
C27 C26 C25 C24 0.9(11) . . . . ?
C24 C23 C28 C27 2.2(11) . . . . ?
C28 C23 C24 C25 -0.9(11) . . . . ?
C25 C26 O2 C29 -169.9(8) . . . . ?
C25 C26 C27 C28 0.3(11) . . . . ?
C7 C8 C3 C2 177.7(8) . . . . ?
C7 C8 C3 C4 -1.2(12) . . . . ?
C7 C6 C5 C4 0.8(13) . . . . ?
C8 C7 C6 O1 -179.0(8) . . . . ?
C8 C7 C6 C5 -2.3(14) . . . . ?
C8 C3 C4 C5 -0.3(11) . . . . ?
C3 C4 C5 C6 0.5(12) . . . . ?
C10 P1 C12 C13 62.2(8) . . . . ?
C10 P1 C14 C15 66.5(6) . . . . ?
C30 P2 C32 C33 65.0(7) . . . . ?
C30 P2 C34 C35 -176.6(5) . . . . ?
O1 C6 C5 C4 177.2(9) . . . . ?
C32 P2 C30 C31 170.4(6) . . . . ?
C32 P2 C34 C35 -65.8(6) . . . . ?
C12 P1 C10 C11 -92.8(7) . . . . ?
C12 P1 C14 C15 -43.9(7) . . . . ?
C14 P1 C10 C11 156.5(6) . . . . ?
C14 P1 C12 C13 171.7(7) . . . . ?
C9 O1 C6 C7 -169.3(9) . . . . ?
C9 O1 C6 C5 14.2(16) . . . . ?
C34 P2 C30 C31 -77.3(7) . . . . ?
C34 P2 C32 C33 -46.9(7) . . . . ?
C6 C7 C8 C3 2.5(13) . . . . ?

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 . . . 1.00000000 0.00000000 0.00000000
omega rotation goniometer -1 . -0.00106000 0.00000000 0.00000000 1.00000000
kappa rotation goniometer -1 omega 0.00000000 -0.76604444 0.00000000 0.64278761
phi rotation goniometer -1 kappa . 0.00000000 0.00000000 1.00000000
theta rotation goniometer -1 . 0.00200000 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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.260
_oxdiff_exptl_absorpt_empirical_full_min 0.835
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.41(3)
2 0.59(3)

# start Validation Reply Form
_vrf_PLAT029_0009_1p80GPa        
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.808 Why?  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 39 deg.
;
_vrf_PLAT911_0009_1p80GPa        
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        507 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_0006_1p80GPa
_database_code_depnum_ccdc_archive 'CCDC 2370908'
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 -0.0001 0.0005 '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 0.0016 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0342 0.0304 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -0.4672 3.5799 '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                   16.9414(8)
_cell_length_b                   9.8439(2)
_cell_length_c                   16.6593(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2778.27(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2242
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.2300
_cell_measurement_theta_min      1.9590
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.601
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.12765
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.134
_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 daphne-7575 as pressure medium.,Luminescent'
_exptl_crystal_pressure_history  
'Pressurized to 1.80 GPa and left to stabilize over ? hours.'
_exptl_crystal_size_max          0.002
_exptl_crystal_size_mid          0.0015
_exptl_crystal_size_min          0.001
_exptl_special_details           
;
High-pressure measurement at 1.80(5) GPa in a Merill-Basset Diamond Anvil Cell
with effective opening angle of 39 deg. and daphne-7575 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  0.0646
_diffrn_reflns_av_unetI/netI     0.1598
_diffrn_reflns_Laue_measured_fraction_full 0.757
_diffrn_reflns_Laue_measured_fraction_max 0.514
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9295
_diffrn_reflns_point_group_measured_fraction_full 0.674
_diffrn_reflns_point_group_measured_fraction_max 0.425
_diffrn_reflns_theta_full        14.241
_diffrn_reflns_theta_max         21.669
_diffrn_reflns_theta_min         1.550
_diffrn_ambient_environment      'Diamond Anvil Cell filled with daphne-7575'
_diffrn_ambient_pressure         1800000
_diffrn_ambient_temperature      293(2)
_diffrn_crystal_treatment        
'pressurized rapidly in daphne-7575 as a hydrostatic medium'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 13.3333
_diffrn_measured_fraction_theta_full 0.757
_diffrn_measured_fraction_theta_max 0.514
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  39.00   0.50    1.00    --    0.00   0.00   0.00  156
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_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      -0.0193923276
_diffrn_orient_matrix_UB_12      -0.0207469580
_diffrn_orient_matrix_UB_13      0.0081159258
_diffrn_orient_matrix_UB_21      -0.0138338610
_diffrn_orient_matrix_UB_22      0.0333971450
_diffrn_orient_matrix_UB_23      -0.0043403812
_diffrn_orient_matrix_UB_31      -0.0042164333
_diffrn_orient_matrix_UB_32      -0.0136811906
_diffrn_orient_matrix_UB_33      -0.0228494271
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.410
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.584
_reflns_Friedel_fraction_full    0.580
_reflns_Friedel_fraction_max     0.327
_reflns_number_gt                4842
_reflns_number_total             7228
_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         2.618
_refine_diff_density_min         -2.175
_refine_diff_density_rms         0.238
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.68(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         7228
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0728
_refine_ls_restrained_S_all      1.046
_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)+(0.0269P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1895
_refine_ls_wR_factor_ref         0.2095
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.32(7)
 0.68(7)
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 0.63373(4) -0.00964(5) 0.42001(4) 0.0397(2) Uani 1 1 d . . . . .
Au1 Au 0.37787(5) 0.70764(6) 0.07784(4) 0.0403(2) Uani 1 1 d . . . . .
P1 P 0.3779(3) 0.9051(7) 0.0054(3) 0.0347(13) Uani 1 1 d . . . . .
P2 P 0.6286(3) -0.1977(8) 0.4973(3) 0.0348(14) Uani 1 1 d . . . . .
C23 C 0.6344(12) 0.417(2) 0.3039(11) 0.039(4) Uani 1 1 d . . . . .
C21 C 0.6335(14) 0.170(3) 0.3616(14) 0.044(5) Uani 1 1 d . . . . .
C26 C 0.6355(14) 0.676(2) 0.2322(12) 0.040(5) Uani 1 1 d . . . . .
C22 C 0.6337(14) 0.285(2) 0.3385(14) 0.047(5) Uani 1 1 d . . . . .
O2 O 0.6423(11) 0.7951(16) 0.1964(10) 0.054(4) Uani 1 1 d . . . . .
C1 C 0.3783(14) 0.5300(19) 0.1296(14) 0.045(5) Uani 1 1 d . . . . .
C2 C 0.3807(15) 0.414(3) 0.1593(14) 0.050(5) Uani 1 1 d . . . . .
C27 C 0.5652(15) 0.6227(17) 0.2634(11) 0.048(5) Uani 1 1 d . . . . .
H27 H 0.518702 0.672842 0.261500 0.058 Uiso 1 1 calc R U . . .
C24 C 0.7042(12) 0.4720(15) 0.2752(9) 0.040(4) Uani 1 1 d . . . . .
H24 H 0.750714 0.422414 0.279842 0.048 Uiso 1 1 calc R U . . .
C28 C 0.5662(12) 0.493(2) 0.2974(10) 0.044(4) Uani 1 1 d . . . . .
H28 H 0.519220 0.455810 0.316362 0.053 Uiso 1 1 calc R U . . .
C25 C 0.7061(16) 0.599(2) 0.2396(12) 0.056(6) Uani 1 1 d . . . . .
H25 H 0.753526 0.634734 0.220749 0.068 Uiso 1 1 calc R U . . .
C7 C 0.4506(15) 0.107(2) 0.2720(12) 0.049(5) Uani 1 1 d . . . . .
H7 H 0.494621 0.080864 0.301430 0.059 Uiso 1 1 calc R U . . .
C8 C 0.4477(14) 0.2360(17) 0.2370(11) 0.046(5) Uani 1 1 d . . . . .
H8 H 0.490125 0.294993 0.243034 0.056 Uiso 1 1 calc R U . . .
C3 C 0.3798(12) 0.278(2) 0.1919(12) 0.039(5) Uani 1 1 d . . . . .
C10 C 0.4055(14) 0.8713(16) -0.0988(8) 0.040(4) Uani 1 1 d . . . . .
H10A H 0.382171 0.939769 -0.133385 0.048 Uiso 1 1 calc R U . . .
H10B H 0.462407 0.877021 -0.104283 0.048 Uiso 1 1 calc R U . . .
C11 C 0.3776(13) 0.7307(19) -0.1252(9) 0.043(5) Uani 1 1 d . . . . .
H11A H 0.400469 0.708872 -0.176363 0.064 Uiso 1 1 calc R U . . .
H11B H 0.321113 0.730374 -0.129659 0.064 Uiso 1 1 calc R U . . .
H11C H 0.393728 0.664420 -0.086261 0.064 Uiso 1 1 calc R U . . .
C31 C 0.6640(15) -0.0378(18) 0.6309(10) 0.049(5) Uani 1 1 d . . . . .
H31A H 0.682960 0.033192 0.596341 0.073 Uiso 1 1 calc R U . . .
H31B H 0.690710 -0.032907 0.681591 0.073 Uiso 1 1 calc R U . . .
H31C H 0.608255 -0.026917 0.639028 0.073 Uiso 1 1 calc R U . . .
C30 C 0.6799(15) -0.1746(17) 0.5923(10) 0.049(5) Uani 1 1 d . . . . .
H30A H 0.663713 -0.245802 0.629062 0.059 Uiso 1 1 calc R U . . .
H30B H 0.736192 -0.184069 0.583412 0.059 Uiso 1 1 calc R U . . .
O1 O 0.3970(13) -0.1044(18) 0.2990(12) 0.065(5) Uani 1 1 d . . . . .
C4 C 0.3189(12) 0.1870(16) 0.1841(9) 0.039(4) Uani 1 1 d . . . . .
H4 H 0.274403 0.211206 0.154779 0.046 Uiso 1 1 calc R U . . .
C32 C 0.6698(15) -0.3523(16) 0.4562(12) 0.048(5) Uani 1 1 d . . . . .
H32A H 0.649340 -0.364025 0.402239 0.057 Uiso 1 1 calc R U . . .
H32B H 0.726506 -0.340943 0.451836 0.057 Uiso 1 1 calc R U . . .
C12 C 0.2828(11) 0.990(2) -0.0011(12) 0.045(4) Uani 1 1 d . . . . .
H12A H 0.267047 1.018389 0.052298 0.054 Uiso 1 1 calc R U . . .
H12B H 0.288698 1.071302 -0.033579 0.054 Uiso 1 1 calc R U . . .
C14 C 0.4472(13) 1.0351(17) 0.0366(9) 0.039(4) Uani 1 1 d . . . . .
H14A H 0.441157 1.051133 0.093703 0.047 Uiso 1 1 calc R U . . .
H14B H 0.500568 1.002836 0.027406 0.047 Uiso 1 1 calc R U . . .
C9 C 0.3473(16) -0.2106(19) 0.2842(12) 0.054(6) Uani 1 1 d . . . . .
H9A H 0.336204 -0.215149 0.227776 0.081 Uiso 1 1 calc R U . . .
H9B H 0.298950 -0.197725 0.313298 0.081 Uiso 1 1 calc R U . . .
H9C H 0.371798 -0.293759 0.301175 0.081 Uiso 1 1 calc R U . . .
C35 C 0.4772(15) -0.2673(19) 0.4548(10) 0.048(5) Uani 1 1 d . . . . .
H35A H 0.469841 -0.187333 0.422670 0.072 Uiso 1 1 calc R U . . .
H35B H 0.426778 -0.300519 0.472312 0.072 Uiso 1 1 calc R U . . .
H35C H 0.503108 -0.335933 0.423403 0.072 Uiso 1 1 calc R U . . .
C34 C 0.5252(14) -0.2345(19) 0.5240(8) 0.045(5) Uani 1 1 d . . . . .
H34A H 0.523981 -0.310149 0.561292 0.054 Uiso 1 1 calc R U . . .
H34B H 0.502861 -0.156093 0.550939 0.054 Uiso 1 1 calc R U . . .
C6 C 0.3901(17) 0.023(2) 0.2628(12) 0.045(5) Uani 1 1 d . . . . .
C5 C 0.3225(14) 0.0606(18) 0.2188(12) 0.046(5) Uani 1 1 d . . . . .
H5 H 0.280630 0.000222 0.213316 0.055 Uiso 1 1 calc R U . . .
C33 C 0.6537(19) -0.482(3) 0.5031(15) 0.071(8) Uani 1 1 d . . . . .
H33A H 0.680225 -0.556655 0.477692 0.107 Uiso 1 1 calc R U . . .
H33B H 0.597969 -0.499052 0.504141 0.107 Uiso 1 1 calc R U . . .
H33C H 0.672890 -0.471795 0.556971 0.107 Uiso 1 1 calc R U . . .
C15 C 0.4352(17) 1.1697(18) -0.0088(11) 0.057(6) Uani 1 1 d . . . . .
H15A H 0.429176 1.151528 -0.065132 0.085 Uiso 1 1 calc R U . . .
H15B H 0.480147 1.227376 -0.000635 0.085 Uiso 1 1 calc R U . . .
H15C H 0.388628 1.214243 0.010905 0.085 Uiso 1 1 calc R U . . .
C13 C 0.2181(17) 0.903(2) -0.0367(15) 0.066(7) Uani 1 1 d . . . . .
H13A H 0.229806 0.884732 -0.091997 0.100 Uiso 1 1 calc R U . . .
H13B H 0.168665 0.950604 -0.033054 0.100 Uiso 1 1 calc R U . . .
H13C H 0.214633 0.819268 -0.007612 0.100 Uiso 1 1 calc R U . . .
C29 C 0.5777(19) 0.885(2) 0.1971(12) 0.064(7) Uani 1 1 d . . . . .
H29A H 0.540517 0.858450 0.156526 0.096 Uiso 1 1 calc R U . . .
H29B H 0.595810 0.975608 0.186540 0.096 Uiso 1 1 calc R U . . .
H29C H 0.552614 0.882095 0.248768 0.096 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 2.256(7) . ?
Au2 C21 2.02(2) . ?
Au1 P1 2.288(7) . ?
Au1 C1 1.950(19) . ?
P1 C10 1.829(15) . ?
P1 C12 1.818(19) . ?
P1 C14 1.813(19) . ?
P2 C30 1.82(2) . ?
P2 C32 1.809(18) . ?
P2 C34 1.84(2) . ?
C23 C22 1.43(3) . ?
C23 C24 1.38(3) . ?
C23 C28 1.38(3) . ?
C21 C22 1.20(3) . ?
C26 O2 1.32(3) . ?
C26 C27 1.40(3) . ?
C26 C25 1.42(3) . ?
O2 C29 1.41(3) . ?
C1 C2 1.24(3) . ?
C2 C3 1.44(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.40(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.39(2) . ?
C28 H28 0.9300 . ?
C25 H25 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.39(2) . ?
C7 C6 1.33(3) . ?
C8 H8 0.9300 . ?
C8 C3 1.44(3) . ?
C3 C4 1.37(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 1.52(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
O1 C9 1.37(3) . ?
O1 C6 1.40(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.37(2) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.52(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.51(3) . ?
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 1.45(2) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C6 C5 1.41(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 173.6(7) . . ?
C1 Au1 P1 174.4(7) . . ?
C10 P1 Au1 110.3(6) . . ?
C12 P1 Au1 115.0(7) . . ?
C12 P1 C10 104.7(10) . . ?
C14 P1 Au1 116.6(6) . . ?
C14 P1 C10 103.6(9) . . ?
C14 P1 C12 105.4(10) . . ?
C30 P2 Au2 112.1(6) . . ?
C30 P2 C34 105.5(9) . . ?
C32 P2 Au2 117.4(6) . . ?
C32 P2 C30 104.5(10) . . ?
C32 P2 C34 107.0(10) . . ?
C34 P2 Au2 109.6(7) . . ?
C24 C23 C22 120(2) . . ?
C28 C23 C22 121.1(19) . . ?
C28 C23 C24 118.8(19) . . ?
C22 C21 Au2 170(2) . . ?
O2 C26 C27 125.0(19) . . ?
O2 C26 C25 116(2) . . ?
C27 C26 C25 119.3(19) . . ?
C21 C22 C23 175(3) . . ?
C26 O2 C29 119.1(19) . . ?
C2 C1 Au1 177(2) . . ?
C1 C2 C3 177(2) . . ?
C26 C27 H27 120.7 . . ?
C26 C27 C28 118.7(19) . . ?
C28 C27 H27 120.7 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.2(19) . . ?
C25 C24 H24 119.4 . . ?
C23 C28 C27 122.3(18) . . ?
C23 C28 H28 118.9 . . ?
C27 C28 H28 118.9 . . ?
C26 C25 H25 120.1 . . ?
C24 C25 C26 120(2) . . ?
C24 C25 H25 120.1 . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119(2) . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C3 121(2) . . ?
C3 C8 H8 119.6 . . ?
C8 C3 C2 117.2(19) . . ?
C4 C3 C2 125.4(19) . . ?
C4 C3 C8 117(2) . . ?
P1 C10 H10A 109.4 . . ?
P1 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 P1 111.0(12) . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
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 113.2(14) . . ?
C31 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C9 O1 C6 123.9(18) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.4(19) . . ?
C5 C4 H4 119.3 . . ?
P2 C32 H32A 108.2 . . ?
P2 C32 H32B 108.2 . . ?
H32A C32 H32B 107.4 . . ?
C33 C32 P2 116.3(15) . . ?
C33 C32 H32A 108.2 . . ?
C33 C32 H32B 108.2 . . ?
P1 C12 H12A 108.8 . . ?
P1 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 P1 113.9(17) . . ?
C13 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
P1 C14 H14A 109.1 . . ?
P1 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 P1 112.4(13) . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
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 . . ?
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 112.7(12) . . ?
C35 C34 H34A 109.1 . . ?
C35 C34 H34B 109.1 . . ?
H34A C34 H34B 107.8 . . ?
C7 C6 O1 116(2) . . ?
C7 C6 C5 121.7(18) . . ?
O1 C6 C5 122(2) . . ?
C4 C5 C6 119.5(19) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
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 42.4(17) . . . . ?
Au2 P2 C32 C33 -170.3(16) . . . . ?
Au2 P2 C34 C35 64.1(14) . . . . ?
Au1 P1 C10 C11 32.0(16) . . . . ?
Au1 P1 C12 C13 -57.5(17) . . . . ?
Au1 P1 C14 C15 -172.7(12) . . . . ?
C23 C24 C25 C26 0(3) . . . . ?
C26 C27 C28 C23 2(3) . . . . ?
C22 C23 C24 C25 178.6(18) . . . . ?
C22 C23 C28 C27 -179.7(18) . . . . ?
O2 C26 C27 C28 177.9(18) . . . . ?
O2 C26 C25 C24 -178.9(17) . . . . ?
C2 C3 C4 C5 -178.5(19) . . . . ?
C27 C26 O2 C29 8(3) . . . . ?
C27 C26 C25 C24 2(3) . . . . ?
C24 C23 C28 C27 0(3) . . . . ?
C28 C23 C24 C25 -1(3) . . . . ?
C25 C26 O2 C29 -170.8(19) . . . . ?
C25 C26 C27 C28 -3(3) . . . . ?
C7 C8 C3 C2 178.6(19) . . . . ?
C7 C8 C3 C4 -1(3) . . . . ?
C7 C6 C5 C4 0(3) . . . . ?
C8 C7 C6 O1 179.7(18) . . . . ?
C8 C7 C6 C5 0(3) . . . . ?
C8 C3 C4 C5 1(3) . . . . ?
C3 C4 C5 C6 0(3) . . . . ?
C10 P1 C12 C13 63.7(17) . . . . ?
C10 P1 C14 C15 66.0(16) . . . . ?
C30 P2 C32 C33 65(2) . . . . ?
C30 P2 C34 C35 -175.0(13) . . . . ?
O1 C6 C5 C4 -179.7(19) . . . . ?
C32 P2 C30 C31 170.5(15) . . . . ?
C32 P2 C34 C35 -64.1(15) . . . . ?
C12 P1 C10 C11 -92.2(16) . . . . ?
C12 P1 C14 C15 -43.7(16) . . . . ?
C14 P1 C10 C11 157.5(15) . . . . ?
C14 P1 C12 C13 172.6(15) . . . . ?
C9 O1 C6 C7 -168(2) . . . . ?
C9 O1 C6 C5 12(4) . . . . ?
C34 P2 C30 C31 -76.8(16) . . . . ?
C34 P2 C32 C33 -47(2) . . . . ?
C6 C7 C8 C3 0(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 . . . 1.00000000 0.00000000 0.00000000
omega rotation goniometer -1 . -0.00106000 0.00000000 0.00000000 1.00000000
kappa rotation goniometer -1 omega 0.00000000 -0.76604444 0.00000000 0.64278761
phi rotation goniometer -1 kappa . 0.00000000 0.00000000 1.00000000
theta rotation goniometer -1 . 0.00200000 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 3.445
_oxdiff_exptl_absorpt_empirical_full_min 0.378
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.32(7)
2 0.68(7)

# start Validation Reply Form
_vrf_PLAT029_0006_1p80GPa        
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.757 Why?  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 39 deg.
;
_vrf_PLAT973_0006_1p80GPa        
;
PROBLEM: Check Calcd Positive Resid. Density on       Au1       2.99 eA-3  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 39 deg.
;
_vrf_PLAT342_0006_1p80GPa        
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02818 Ang.  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 39 deg.
;
_vrf_PLAT911_0006_1p80GPa        
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        646 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_appr0_1atm
_database_code_depnum_ccdc_archive 'CCDC 2370910'
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                   16.3373(7)
_cell_length_b                   11.3081(5)
_cell_length_c                   17.9484(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3315.9(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2685
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.4440
_cell_measurement_theta_min      2.5690
_shelx_estimated_absorpt_T_max   0.493
_shelx_estimated_absorpt_T_min   0.162
_exptl_absorpt_coefficient_mu    4.843
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.269
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1712
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 1 0.1138
1 0 -1 0.1102
3 -5 5 0.2533
-5 3 3 0.2308
0 2 -5 0.2037
-2 0 5 0.0884
2 0 -5 0.0852
-1 0 -1 0.1323
1 0 1 0.1241
-2 -5 -5 0.2602
0 5 3 0.2377
1 1 0 0.1869
-1 -1 0 0.2222
-1 0 0 0.1431
1 0 0 0.1152
1 1 -1 0.1707
-3 -5 5 0.2232
0 -3 5 0.1982
0 0 1 0.1041
-2 -1 -5 0.1345
5 2 5 0.1602
5 4 3 0.1757
5 -4 1 0.2660

_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.17
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0001 0.0000 1.0000 0.0157 -0.0396 0.0180
1.0001 -0.0000 -1.0000 -0.0157 0.0396 -0.0180
3.0006 -5.0000 5.0000 0.0667 -0.1313 -0.2728
-5.0008 3.0000 3.0000 0.0848 -0.0919 0.2109
-0.0001 2.0000 -5.0000 -0.0935 0.1283 0.0942
-2.0003 -0.0000 5.0000 0.1114 -0.1263 0.0248
2.0003 0.0000 -5.0000 -0.1114 0.1263 -0.0248
-1.0001 0.0001 -1.0000 -0.0377 -0.0083 0.0255
1.0001 -0.0001 1.0000 0.0377 0.0083 -0.0255
-1.9997 -4.9993 -4.9997 -0.2554 -0.0946 -0.1264
-0.0005 4.9995 2.9998 0.1799 0.0780 0.1775
1.0000 0.9999 -0.0001 0.0310 0.0490 0.0160
-1.0000 -0.9999 0.0001 -0.0310 -0.0490 -0.0160
-1.0001 0.0001 0.0000 -0.0110 -0.0240 0.0218
1.0001 -0.0001 -0.0000 0.0110 0.0240 -0.0218
1.0000 0.9999 -1.0000 0.0043 0.0646 0.0197
-3.0000 -4.9996 5.0001 0.0005 -0.2752 -0.1421
0.0001 -2.9999 5.0000 0.0735 -0.1533 -0.1320
-0.0000 -0.0000 1.0000 0.0267 -0.0157 -0.0037
-2.0000 -0.9996 -4.9998 -0.1755 0.0053 0.0246
5.0002 1.9994 4.9997 0.2286 0.0916 -0.0522
5.0001 3.9993 2.9997 0.2151 0.1729 0.0308
5.0008 -4.0001 1.0000 0.0019 0.0043 -0.2637

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.878
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            14048
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.878
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         1.947
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0128
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  21.00   1.00  160.00    --   23.59 -38.00   0.00   44
  2  ω    -79.00  49.00   1.00  160.00    --  -23.67  38.00-120.00  128
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0110327000
_diffrn_orient_matrix_UB_12      0.0199801000
_diffrn_orient_matrix_UB_13      0.0266891000
_diffrn_orient_matrix_UB_21      0.0239849000
_diffrn_orient_matrix_UB_22      0.0249982000
_diffrn_orient_matrix_UB_23      -0.0156622000
_diffrn_orient_matrix_UB_31      -0.0217813000
_diffrn_orient_matrix_UB_32      0.0377450000
_diffrn_orient_matrix_UB_33      -0.0037468000
_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                2581
_reflns_number_total             6050
_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         0.794
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         6050
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.017
_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)+(0.0275P)²+1.1236P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.1036
_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. Others
 Sof(H14A)=Sof(H14B)=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(H14C)=Sof(H14D)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C15)=Sof(H15D)=Sof(H15E)=Sof(H15F)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C10(H10A,H10B), C14(H14A,H14B), C14(H14C,H14D)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C4(H4), C5(H5), C8A(H8A), C7A(H7A), C5A(H5A), C4A(H4A)
3.c Fitted hexagon refined as free rotating group:
 C3A(C8A,C7A,C6A,C5A,C4A)
3.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 0.38933(2) 0.74815(2) 0.32590(2) 0.07182(10) Uani 1 1 d . . . . .
P1 P 0.40334(9) 0.92060(12) 0.26209(8) 0.0811(4) Uani 1 1 d . . . . .
C7 C 0.4438(9) 0.2355(12) 0.5207(8) 0.097(5) Uani 0.655(9) 1 d . . P A 1
H7 H 0.486457 0.211489 0.551542 0.116 Uiso 0.655(9) 1 calc R U P A 1
C8 C 0.4417(12) 0.3499(13) 0.4950(9) 0.089(6) Uani 0.655(9) 1 d . . P A 1
H8 H 0.481901 0.402751 0.510452 0.106 Uiso 0.655(9) 1 calc R U P A 1
C3 C 0.3808(13) 0.3890(14) 0.4460(11) 0.067(5) Uani 0.655(9) 1 d . . P A 1
C4 C 0.3234(12) 0.3045(19) 0.4270(9) 0.076(5) Uani 0.655(9) 1 d . . P A 1
H4 H 0.281984 0.326132 0.394174 0.091 Uiso 0.655(9) 1 calc R U P A 1
C5 C 0.3236(9) 0.1877(13) 0.4541(9) 0.075(4) Uani 0.655(9) 1 d . . P A 1
H5 H 0.283568 0.133895 0.439633 0.090 Uiso 0.655(9) 1 calc R U P A 1
C6 C 0.3837(8) 0.1562(10) 0.5016(6) 0.079(3) Uani 0.655(9) 1 d . . P A 1
C12 C 0.3146(4) 1.0153(5) 0.2694(4) 0.107(2) Uani 1 1 d . . . . .
H12A H 0.267847 0.972544 0.249748 0.128 Uiso 1 1 calc R U . . .
H12B H 0.304140 1.029538 0.321834 0.128 Uiso 1 1 calc R U . . .
O1 O 0.3933(7) 0.0426(8) 0.5318(6) 0.125(4) Uani 0.655(9) 1 d . . P A 1
C2 C 0.3778(3) 0.5009(5) 0.4108(3) 0.0701(13) Uani 1 1 d . . . . .
C1 C 0.3805(3) 0.5949(4) 0.3805(3) 0.0734(14) Uani 1 1 d . . . . .
C10 C 0.4236(5) 0.9009(6) 0.1641(3) 0.110(2) Uani 1 1 d . . . . .
H10A H 0.429431 0.978225 0.141304 0.132 Uiso 1 1 calc R U . . .
H10B H 0.475497 0.860086 0.158631 0.132 Uiso 1 1 calc R U . . .
C13 C 0.3191(5) 1.1345(6) 0.2301(4) 0.155(3) Uani 1 1 d . . . . .
H13A H 0.324873 1.122314 0.177437 0.232 Uiso 1 1 calc R U . . .
H13B H 0.365317 1.178072 0.248427 0.232 Uiso 1 1 calc R U . . .
H13C H 0.269842 1.178306 0.239689 0.232 Uiso 1 1 calc R U . . .
C11 C 0.3604(6) 0.8341(8) 0.1227(4) 0.160(3) Uani 1 1 d . . . . .
H11A H 0.368792 0.844163 0.070107 0.239 Uiso 1 1 calc R U . . .
H11B H 0.307139 0.863170 0.135957 0.239 Uiso 1 1 calc R U . . .
H11C H 0.364210 0.751732 0.135070 0.239 Uiso 1 1 calc R U . . .
C14 C 0.4900(4) 1.0098(6) 0.2965(5) 0.117(2) Uani 1 1 d . . . . .
H14A H 0.492894 1.083120 0.268578 0.140 Uiso 0.345(9) 1 calc R U P A 1
H14B H 0.481132 1.029333 0.348482 0.140 Uiso 0.345(9) 1 calc R U P A 1
H14C H 0.539771 0.963136 0.294428 0.140 Uiso 0.655(9) 1 calc R U P A 2
H14D H 0.497231 1.078330 0.264670 0.140 Uiso 0.655(9) 1 calc R U P A 2
C15A C 0.4742(14) 1.0523(18) 0.3806(17) 0.173(13) Uani 0.345(9) 1 d . . P A 2
H15A H 0.423149 1.094110 0.383184 0.260 Uiso 0.345(9) 1 calc R U P A 2
H15B H 0.517839 1.103696 0.395975 0.260 Uiso 0.345(9) 1 calc R U P A 2
H15C H 0.472247 0.984671 0.412805 0.260 Uiso 0.345(9) 1 calc R U P A 2
C9 C 0.3377(19) -0.041(2) 0.5065(13) 0.147(10) Uani 0.655(9) 1 d . . P A 1
H9A H 0.321808 -0.022578 0.456310 0.220 Uiso 0.655(9) 1 calc R U P A 1
H9B H 0.290160 -0.040893 0.537955 0.220 Uiso 0.655(9) 1 calc R U P A 1
H9C H 0.362542 -0.118113 0.507605 0.220 Uiso 0.655(9) 1 calc R U P A 1
C9A C 0.299(4) -0.023(5) 0.538(3) 0.16(2) Uani 0.345(9) 1 d . . P A 2
H9AA H 0.270931 -0.000400 0.493674 0.243 Uiso 0.345(9) 1 calc R U P A 2
H9AB H 0.260738 -0.049063 0.574931 0.243 Uiso 0.345(9) 1 calc R U P A 2
H9AC H 0.336673 -0.086423 0.527000 0.243 Uiso 0.345(9) 1 calc R U P A 2
O1A O 0.3458(11) 0.0792(15) 0.5673(10) 0.106(6) Uani 0.345(9) 1 d . . P A 2
C3A C 0.367(2) 0.382(2) 0.4428(16) 0.060(10) Uani 0.345(9) 1 d G . P A 2
C8A C 0.4201(16) 0.358(2) 0.5019(15) 0.079(11) Uani 0.345(9) 1 d G . P A 2
H8A H 0.462017 0.411229 0.513094 0.094 Uiso 0.345(9) 1 calc R U P A 2
C7A C 0.4102(11) 0.257(2) 0.5442(10) 0.075(7) Uani 0.345(9) 1 d G . P A 2
H7A H 0.445402 0.241070 0.583706 0.090 Uiso 0.345(9) 1 calc R U P A 2
C6A C 0.3476(11) 0.1776(15) 0.5274(10) 0.072(6) Uani 0.345(9) 1 d G . P A 2
C5A C 0.2949(11) 0.2007(19) 0.4683(12) 0.074(8) Uani 0.345(9) 1 d G . P A 2
H5A H 0.253030 0.147953 0.457133 0.089 Uiso 0.345(9) 1 calc R U P A 2
C4A C 0.3049(18) 0.303(2) 0.4260(14) 0.065(9) Uani 0.345(9) 1 d G . P A 2
H4A H 0.269644 0.318111 0.386520 0.078 Uiso 0.345(9) 1 calc R U P A 2
C15 C 0.5726(6) 0.9414(10) 0.2883(6) 0.130(5) Uani 0.655(9) 1 d . . P A 1
H15D H 0.568372 0.866128 0.312672 0.194 Uiso 0.655(9) 1 calc R U P A 1
H15E H 0.615856 0.986560 0.310776 0.194 Uiso 0.655(9) 1 calc R U P A 1
H15F H 0.584438 0.929674 0.236435 0.194 Uiso 0.655(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 2.2731(14) . ?
Au1 C1 1.996(5) . ?
P1 C12 1.807(6) . ?
P1 C10 1.804(6) . ?
P1 C14 1.845(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.374(12) . ?
C7 C6 1.374(14) . ?
C8 H8 0.9300 . ?
C8 C3 1.400(14) . ?
C3 C4 1.382(15) . ?
C3 C2 1.415(15) . ?
C4 H4 0.9300 . ?
C4 C5 1.407(17) . ?
C5 H5 0.9300 . ?
C5 C6 1.348(13) . ?
C6 O1 1.403(14) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.524(7) . ?
O1 C9 1.39(3) . ?
C2 C1 1.196(7) . ?
C2 C3A 1.476(18) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.479(9) . ?
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 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C14 H14D 0.9700 . ?
C14 C15A 1.60(3) . ?
C14 C15 1.562(11) . ?
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 1.48(5) . ?
O1A C6A 1.32(2) . ?
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 178.10(15) . . ?
C12 P1 Au1 113.00(19) . . ?
C12 P1 C14 105.5(4) . . ?
C10 P1 Au1 113.8(2) . . ?
C10 P1 C12 106.9(3) . . ?
C10 P1 C14 104.7(4) . . ?
C14 P1 Au1 112.2(2) . . ?
C8 C7 H7 119.6 . . ?
C8 C7 C6 120.8(11) . . ?
C6 C7 H7 119.6 . . ?
C7 C8 H8 119.1 . . ?
C7 C8 C3 121.7(10) . . ?
C3 C8 H8 119.1 . . ?
C8 C3 C2 125.9(15) . . ?
C4 C3 C8 114.8(10) . . ?
C4 C3 C2 119.0(16) . . ?
C3 C4 H4 117.9 . . ?
C3 C4 C5 124.2(11) . . ?
C5 C4 H4 117.9 . . ?
C4 C5 H5 121.1 . . ?
C6 C5 C4 117.9(9) . . ?
C6 C5 H5 121.1 . . ?
C7 C6 O1 114.9(11) . . ?
C5 C6 C7 120.4(9) . . ?
C5 C6 O1 124.6(11) . . ?
P1 C12 H12A 108.1 . . ?
P1 C12 H12B 108.1 . . ?
H12A C12 H12B 107.3 . . ?
C13 C12 P1 116.9(5) . . ?
C13 C12 H12A 108.1 . . ?
C13 C12 H12B 108.1 . . ?
C9 O1 C6 115.1(15) . . ?
C1 C2 C3 175.8(10) . . ?
C1 C2 C3A 174.0(12) . . ?
C2 C1 Au1 176.9(5) . . ?
P1 C10 H10A 108.5 . . ?
P1 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
C11 C10 P1 115.1(5) . . ?
C11 C10 H10A 108.5 . . ?
C11 C10 H10B 108.5 . . ?
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 . . ?
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 . . ?
C15A C14 P1 110.8(9) . . ?
C15A C14 H14C 109.5 . . ?
C15A C14 H14D 109.5 . . ?
C15 C14 P1 111.2(6) . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
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(2) . . ?
C8A C3A C2 113.4(18) . . ?
C8A C3A C4A 120.0 . . ?
C4A C3A C2 125.9(19) . . ?
C3A C8A H8A 120.0 . . ?
C7A C8A C3A 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 116.0(15) . . ?
O1A C6A C5A 123.8(15) . . ?
C5A C6A C7A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A C6A 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 178.4(5) . . . . ?
Au1 P1 C10 C11 59.0(7) . . . . ?
Au1 P1 C14 C15A -64.9(11) . . . . ?
Au1 P1 C14 C15 60.4(6) . . . . ?
C7 C8 C3 C4 0.7(19) . . . . ?
C7 C8 C3 C2 -173(2) . . . . ?
C7 C6 O1 C9 -173.6(15) . . . . ?
C8 C7 C6 C5 3(2) . . . . ?
C8 C7 C6 O1 -179.9(15) . . . . ?
C8 C3 C4 C5 0.6(18) . . . . ?
C3 C4 C5 C6 0(2) . . . . ?
C4 C5 C6 C7 -2(2) . . . . ?
C4 C5 C6 O1 -178.4(12) . . . . ?
C5 C6 O1 C9 3(2) . . . . ?
C6 C7 C8 C3 -3(2) . . . . ?
C12 P1 C10 C11 -66.5(6) . . . . ?
C12 P1 C14 C15A 58.5(11) . . . . ?
C12 P1 C14 C15 -176.1(6) . . . . ?
C2 C3 C4 C5 175.2(18) . . . . ?
C2 C3A C8A C7A 171(3) . . . . ?
C2 C3A C4A C5A -170(3) . . . . ?
C10 P1 C12 C13 -55.6(6) . . . . ?
C10 P1 C14 C15A 171.2(10) . . . . ?
C10 P1 C14 C15 -63.5(6) . . . . ?
C14 P1 C12 C13 55.5(6) . . . . ?
C14 P1 C10 C11 -178.2(6) . . . . ?
C9A O1A C6A C7A -161(3) . . . . ?
C9A O1A C6A C5A 15(3) . . . . ?
O1A C6A C5A C4A -175(2) . . . . ?
C3A C8A C7A C6A 0.0 . . . . ?
C8A C3A C4A C5A 0.0 . . . . ?
C8A C7A C6A O1A 175.7(19) . . . . ?
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 1.128
_oxdiff_exptl_absorpt_empirical_full_min 0.916

# start Validation Reply Form
_vrf_PLAT234_appr0_1atm          
;
PROBLEM: Large Hirshfeld Difference C14      --C15A     .       0.28 Ang.  
RESPONSE: Structure is disordered (C15 assumed in two conformations and C14 - in single conformation only). Application of disorder to C14 would result in increased number of constrains used.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-pentane/dichloromethane'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_0005_1p62GPa
_database_code_depnum_ccdc_archive 'CCDC 2370909'
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 -0.0001 0.0005 '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 -0.4672 3.5799 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0016 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0342 0.0304 '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                   17.0066(3)
_cell_length_b                   9.85656(13)
_cell_length_c                   16.7104(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2801.12(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4680
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.4840
_cell_measurement_theta_min      1.5490
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.580
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81367
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.116
_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 daphne-7575 as pressure medium.,Luminescent'
_exptl_crystal_pressure_history  
'Pressurized to 1.62 GPa and left to stabilize over ? hours.'
_exptl_crystal_size_max          0.004
_exptl_crystal_size_mid          0.0015
_exptl_crystal_size_min          0.001
_exptl_special_details           
;
High-pressure measurement at 1.62(5) GPa in a Merill-Basset Diamond Anvil Cell
with effective opening angle of 39 deg. and daphne-7575 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  0.0254
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 0.811
_diffrn_reflns_Laue_measured_fraction_max 0.509
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10372
_diffrn_reflns_point_group_measured_fraction_full 0.714
_diffrn_reflns_point_group_measured_fraction_max 0.413
_diffrn_reflns_theta_full        14.241
_diffrn_reflns_theta_max         21.816
_diffrn_reflns_theta_min         1.550
_diffrn_ambient_environment      'Diamond Anvil Cell filled with daphne-7575'
_diffrn_ambient_pressure         1620000
_diffrn_ambient_temperature      293(2)
_diffrn_crystal_treatment        
'pressurized rapidly in daphne-7575 as a hydrostatic medium'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 13.3333
_diffrn_measured_fraction_theta_full 0.811
_diffrn_measured_fraction_theta_max 0.509
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  39.00   0.50    1.00    --    0.00   0.00   0.00  156
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_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      -0.0161903979
_diffrn_orient_matrix_UB_12      -0.0095370085
_diffrn_orient_matrix_UB_13      0.0172948639
_diffrn_orient_matrix_UB_21      -0.0177678968
_diffrn_orient_matrix_UB_22      0.0045800372
_diffrn_orient_matrix_UB_23      -0.0163590338
_diffrn_orient_matrix_UB_31      0.0018265097
_diffrn_orient_matrix_UB_32      -0.0402195121
_diffrn_orient_matrix_UB_33      -0.0059639584
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.410
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.555
_reflns_Friedel_fraction_full    0.602
_reflns_Friedel_fraction_max     0.308
_reflns_number_gt                6401
_reflns_number_total             7208
_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         2.221
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.161
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.30(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         7208
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0326
_refine_ls_restrained_S_all      0.995
_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)+(0.0428P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0863
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.70(3)
 0.30(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 0.63359(2) -0.00844(2) 0.42036(2) 0.03472(7) Uani 1 1 d . . . . .
Au1 Au 0.37751(2) 0.70730(3) 0.07762(2) 0.03458(7) Uani 1 1 d . . . . .
P1 P 0.37767(9) 0.9038(3) 0.00522(12) 0.0296(4) Uani 1 1 d . . . . .
P2 P 0.62810(10) -0.1975(3) 0.49745(12) 0.0307(5) Uani 1 1 d . . . . .
C23 C 0.6354(4) 0.4185(9) 0.3038(4) 0.0318(14) Uani 1 1 d . . . . .
C21 C 0.6354(5) 0.1693(10) 0.3645(6) 0.0412(19) Uani 1 1 d . . . . .
C26 C 0.6355(4) 0.6741(8) 0.2335(5) 0.0346(15) Uani 1 1 d . . . . .
C22 C 0.6344(4) 0.2840(10) 0.3374(5) 0.0365(15) Uani 1 1 d . . . . .
O2 O 0.6424(4) 0.7966(7) 0.1970(4) 0.0494(15) Uani 1 1 d . . . . .
C1 C 0.3796(4) 0.5260(9) 0.1321(6) 0.0379(18) Uani 1 1 d . . . . .
C2 C 0.3791(4) 0.4114(10) 0.1583(6) 0.0381(16) Uani 1 1 d . . . . .
C27 C 0.5660(4) 0.6210(7) 0.2623(4) 0.0347(13) Uani 1 1 d . . . . .
H27 H 0.519396 0.669753 0.257509 0.042 Uiso 1 1 calc R U . . .
C24 C 0.7051(4) 0.4722(7) 0.2747(5) 0.0374(14) Uani 1 1 d . . . . .
H24 H 0.751458 0.422595 0.278301 0.045 Uiso 1 1 calc R U . . .
C28 C 0.5662(4) 0.4931(8) 0.2988(4) 0.0351(12) Uani 1 1 d . . . . .
H28 H 0.519854 0.457953 0.319755 0.042 Uiso 1 1 calc R U . . .
C25 C 0.7054(4) 0.5993(7) 0.2404(5) 0.0393(15) Uani 1 1 d . . . . .
H25 H 0.752281 0.635885 0.221566 0.047 Uiso 1 1 calc R U . . .
C7 C 0.4494(5) 0.1109(8) 0.2719(5) 0.0406(15) Uani 1 1 d . . . . .
H7 H 0.492632 0.086769 0.302830 0.049 Uiso 1 1 calc R U . . .
C8 C 0.4468(4) 0.2351(7) 0.2366(5) 0.0381(15) Uani 1 1 d . . . . .
H8 H 0.489926 0.292569 0.241776 0.046 Uiso 1 1 calc R U . . .
C3 C 0.3811(4) 0.2800(9) 0.1923(5) 0.0348(16) Uani 1 1 d . . . . .
C10 C 0.4048(4) 0.8689(7) -0.0977(4) 0.0351(13) Uani 1 1 d . . . . .
H10A H 0.381622 0.937616 -0.131981 0.042 Uiso 1 1 calc R U . . .
H10B H 0.461459 0.875513 -0.102885 0.042 Uiso 1 1 calc R U . . .
C11 C 0.3786(5) 0.7299(9) -0.1266(6) 0.0450(19) Uani 1 1 d . . . . .
H11A H 0.395593 0.716697 -0.180824 0.068 Uiso 1 1 calc R U . . .
H11B H 0.322309 0.723933 -0.124076 0.068 Uiso 1 1 calc R U . . .
H11C H 0.401353 0.661161 -0.093110 0.068 Uiso 1 1 calc R U . . .
C31 C 0.6640(5) -0.0373(8) 0.6301(5) 0.0494(19) Uani 1 1 d . . . . .
H31A H 0.683188 0.034246 0.596421 0.074 Uiso 1 1 calc R U . . .
H31B H 0.689893 -0.033212 0.681105 0.074 Uiso 1 1 calc R U . . .
H31C H 0.608331 -0.027024 0.637543 0.074 Uiso 1 1 calc R U . . .
C30 C 0.6807(5) -0.1732(7) 0.5911(4) 0.0366(14) Uani 1 1 d . . . . .
H30A H 0.666108 -0.245083 0.627899 0.044 Uiso 1 1 calc R U . . .
H30B H 0.736666 -0.180671 0.581069 0.044 Uiso 1 1 calc R U . . .
O1 O 0.3982(5) -0.1015(8) 0.2998(5) 0.066(2) Uani 1 1 d . . . . .
C4 C 0.3199(4) 0.1857(7) 0.1830(4) 0.0378(14) Uani 1 1 d . . . . .
H4 H 0.275996 0.210010 0.152993 0.045 Uiso 1 1 calc R U . . .
C32 C 0.6693(5) -0.3506(7) 0.4560(5) 0.0393(15) Uani 1 1 d . . . . .
H32A H 0.648310 -0.362715 0.402460 0.047 Uiso 1 1 calc R U . . .
H32B H 0.725688 -0.338463 0.450932 0.047 Uiso 1 1 calc R U . . .
C12 C 0.2826(4) 0.9873(9) -0.0002(5) 0.0410(14) Uani 1 1 d . . . . .
H12A H 0.266657 1.012650 0.053484 0.049 Uiso 1 1 calc R U . . .
H12B H 0.288309 1.070243 -0.030962 0.049 Uiso 1 1 calc R U . . .
C14 C 0.4484(4) 1.0335(7) 0.0372(4) 0.0357(14) Uani 1 1 d . . . . .
H14A H 0.442800 1.048048 0.094341 0.043 Uiso 1 1 calc R U . . .
H14B H 0.501270 1.000565 0.027451 0.043 Uiso 1 1 calc R U . . .
C9 C 0.3468(6) -0.2061(9) 0.2824(6) 0.052(2) Uani 1 1 d . . . . .
H9A H 0.345543 -0.220474 0.225558 0.079 Uiso 1 1 calc R U . . .
H9B H 0.295096 -0.182872 0.300879 0.079 Uiso 1 1 calc R U . . .
H9C H 0.364123 -0.287487 0.308510 0.079 Uiso 1 1 calc R U . . .
C35 C 0.4762(5) -0.2660(9) 0.4536(5) 0.0478(18) Uani 1 1 d . . . . .
H35A H 0.476276 -0.189053 0.418358 0.072 Uiso 1 1 calc R U . . .
H35B H 0.423395 -0.284039 0.470947 0.072 Uiso 1 1 calc R U . . .
H35C H 0.496445 -0.343728 0.425843 0.072 Uiso 1 1 calc R U . . .
C34 C 0.5275(4) -0.2360(8) 0.5259(5) 0.0385(15) Uani 1 1 d . . . . .
H34A H 0.527263 -0.313889 0.561369 0.046 Uiso 1 1 calc R U . . .
H34B H 0.505697 -0.159537 0.554957 0.046 Uiso 1 1 calc R U . . .
C6 C 0.3882(5) 0.0206(8) 0.2621(5) 0.0395(17) Uani 1 1 d . . . . .
C5 C 0.3227(5) 0.0571(7) 0.2171(4) 0.0389(15) Uani 1 1 d . . . . .
H5 H 0.281398 -0.003621 0.210052 0.047 Uiso 1 1 calc R U . . .
C33 C 0.6545(6) -0.4778(8) 0.5025(7) 0.056(2) Uani 1 1 d . . . . .
H33A H 0.681204 -0.552309 0.477305 0.084 Uiso 1 1 calc R U . . .
H33B H 0.599095 -0.495905 0.503975 0.084 Uiso 1 1 calc R U . . .
H33C H 0.673874 -0.466914 0.556098 0.084 Uiso 1 1 calc R U . . .
C15 C 0.4374(5) 1.1667(7) -0.0056(6) 0.0467(18) Uani 1 1 d . . . . .
H15A H 0.423691 1.149883 -0.060467 0.070 Uiso 1 1 calc R U . . .
H15B H 0.485416 1.217742 -0.003434 0.070 Uiso 1 1 calc R U . . .
H15C H 0.396093 1.217249 0.019741 0.070 Uiso 1 1 calc R U . . .
C13 C 0.2193(5) 0.9050(9) -0.0366(5) 0.052(2) Uani 1 1 d . . . . .
H13A H 0.232205 0.885959 -0.091352 0.078 Uiso 1 1 calc R U . . .
H13B H 0.170676 0.954230 -0.034271 0.078 Uiso 1 1 calc R U . . .
H13C H 0.214041 0.821336 -0.007647 0.078 Uiso 1 1 calc R U . . .
C29 C 0.5765(7) 0.8834(9) 0.2006(7) 0.068(3) Uani 1 1 d . . . . .
H29A H 0.535748 0.849004 0.166470 0.101 Uiso 1 1 calc R U . . .
H29B H 0.591346 0.972644 0.183227 0.101 Uiso 1 1 calc R U . . .
H29C H 0.557558 0.887731 0.254712 0.101 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 2.268(2) . ?
Au2 C21 1.985(9) . ?
Au1 P1 2.284(2) . ?
Au1 C1 2.006(9) . ?
P1 C10 1.814(7) . ?
P1 C12 1.817(6) . ?
P1 C14 1.834(7) . ?
P2 C30 1.818(7) . ?
P2 C32 1.802(7) . ?
P2 C34 1.816(7) . ?
C23 C22 1.440(13) . ?
C23 C24 1.386(10) . ?
C23 C28 1.390(10) . ?
C21 C22 1.218(13) . ?
C26 O2 1.358(10) . ?
C26 C27 1.378(10) . ?
C26 C25 1.404(11) . ?
O2 C29 1.411(12) . ?
C1 C2 1.211(13) . ?
C2 C3 1.415(13) . ?
C27 H27 0.9300 . ?
C27 C28 1.400(10) . ?
C24 H24 0.9300 . ?
C24 C25 1.378(10) . ?
C28 H28 0.9300 . ?
C25 H25 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.360(10) . ?
C7 C6 1.379(11) . ?
C8 H8 0.9300 . ?
C8 C3 1.412(10) . ?
C3 C4 1.405(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.519(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 1.517(10) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
O1 C9 1.383(12) . ?
O1 C6 1.369(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.391(10) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.497(12) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.478(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 1.520(10) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C6 C5 1.391(11) . ?
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 173.3(3) . . ?
C1 Au1 P1 174.9(3) . . ?
C10 P1 Au1 110.0(3) . . ?
C10 P1 C12 105.3(4) . . ?
C10 P1 C14 104.0(3) . . ?
C12 P1 Au1 114.2(3) . . ?
C12 P1 C14 106.4(4) . . ?
C14 P1 Au1 115.9(2) . . ?
C30 P2 Au2 111.1(2) . . ?
C32 P2 Au2 117.0(3) . . ?
C32 P2 C30 104.5(4) . . ?
C32 P2 C34 107.0(4) . . ?
C34 P2 Au2 111.0(3) . . ?
C34 P2 C30 105.4(4) . . ?
C24 C23 C22 119.9(7) . . ?
C24 C23 C28 120.0(8) . . ?
C28 C23 C22 120.1(7) . . ?
C22 C21 Au2 173.6(9) . . ?
O2 C26 C27 124.6(7) . . ?
O2 C26 C25 115.5(7) . . ?
C27 C26 C25 119.9(7) . . ?
C21 C22 C23 178.2(9) . . ?
C26 O2 C29 116.8(7) . . ?
C2 C1 Au1 174.0(9) . . ?
C1 C2 C3 176.8(10) . . ?
C26 C27 H27 120.3 . . ?
C26 C27 C28 119.4(7) . . ?
C28 C27 H27 120.3 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(7) . . ?
C25 C24 H24 120.1 . . ?
C23 C28 C27 120.3(6) . . ?
C23 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C26 C25 H25 119.7 . . ?
C24 C25 C26 120.5(7) . . ?
C24 C25 H25 119.7 . . ?
C8 C7 H7 119.8 . . ?
C8 C7 C6 120.4(7) . . ?
C6 C7 H7 119.8 . . ?
C7 C8 H8 118.8 . . ?
C7 C8 C3 122.3(7) . . ?
C3 C8 H8 118.8 . . ?
C8 C3 C2 121.1(7) . . ?
C4 C3 C2 122.9(7) . . ?
C4 C3 C8 116.0(8) . . ?
P1 C10 H10A 108.9 . . ?
P1 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 P1 113.4(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 108.9 . . ?
P2 C30 H30B 108.9 . . ?
C31 C30 P2 113.2(6) . . ?
C31 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C6 O1 C9 118.7(7) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 C3 122.1(7) . . ?
C5 C4 H4 118.9 . . ?
P2 C32 H32A 108.3 . . ?
P2 C32 H32B 108.3 . . ?
H32A C32 H32B 107.4 . . ?
C33 C32 P2 115.9(6) . . ?
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 114.8(6) . . ?
C13 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
P1 C14 H14A 109.0 . . ?
P1 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 P1 112.8(5) . . ?
C15 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
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(5) . . ?
C35 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C7 C6 C5 120.1(7) . . ?
O1 C6 C7 114.8(7) . . ?
O1 C6 C5 125.1(7) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 119.0(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 44.0(6) . . . . ?
Au2 P2 C32 C33 -171.4(5) . . . . ?
Au2 P2 C34 C35 62.3(6) . . . . ?
Au1 P1 C10 C11 31.8(6) . . . . ?
Au1 P1 C12 C13 -59.4(7) . . . . ?
Au1 P1 C14 C15 -172.0(5) . . . . ?
C23 C24 C25 C26 -1.0(11) . . . . ?
C26 C27 C28 C23 -1.9(11) . . . . ?
C22 C23 C24 C25 178.0(7) . . . . ?
C22 C23 C28 C27 -176.5(7) . . . . ?
O2 C26 C27 C28 179.9(7) . . . . ?
O2 C26 C25 C24 -178.5(7) . . . . ?
C2 C3 C4 C5 -179.7(8) . . . . ?
C27 C26 O2 C29 10.6(12) . . . . ?
C27 C26 C25 C24 0.9(12) . . . . ?
C24 C23 C28 C27 1.8(11) . . . . ?
C28 C23 C24 C25 -0.4(11) . . . . ?
C25 C26 O2 C29 -170.0(8) . . . . ?
C25 C26 C27 C28 0.6(11) . . . . ?
C7 C8 C3 C2 178.0(8) . . . . ?
C7 C8 C3 C4 -3.4(12) . . . . ?
C7 C6 C5 C4 -0.4(12) . . . . ?
C8 C7 C6 O1 179.3(8) . . . . ?
C8 C7 C6 C5 -1.2(13) . . . . ?
C8 C3 C4 C5 1.7(11) . . . . ?
C3 C4 C5 C6 0.1(12) . . . . ?
C10 P1 C12 C13 61.3(8) . . . . ?
C10 P1 C14 C15 67.1(6) . . . . ?
C30 P2 C32 C33 65.3(7) . . . . ?
C30 P2 C34 C35 -177.3(5) . . . . ?
O1 C6 C5 C4 179.1(9) . . . . ?
C32 P2 C30 C31 171.0(6) . . . . ?
C32 P2 C34 C35 -66.4(6) . . . . ?
C12 P1 C10 C11 -91.7(6) . . . . ?
C12 P1 C14 C15 -43.8(7) . . . . ?
C14 P1 C10 C11 156.5(6) . . . . ?
C14 P1 C12 C13 171.4(7) . . . . ?
C9 O1 C6 C7 -169.1(8) . . . . ?
C9 O1 C6 C5 11.4(15) . . . . ?
C34 P2 C30 C31 -76.3(6) . . . . ?
C34 P2 C32 C33 -46.1(7) . . . . ?
C6 C7 C8 C3 3.2(12) . . . . ?

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 . . . 1.00000000 0.00000000 0.00000000
omega rotation goniometer -1 . -0.00106000 0.00000000 0.00000000 1.00000000
kappa rotation goniometer -1 omega 0.00000000 -0.76604444 0.00000000 0.64278761
phi rotation goniometer -1 kappa . 0.00000000 0.00000000 1.00000000
theta rotation goniometer -1 . 0.00200000 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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.258
_oxdiff_exptl_absorpt_empirical_full_min 0.829
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.70(3)
2 0.30(3)

# start Validation Reply Form
_vrf_PLAT029_0005_1p62GPa        
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.811 Why?  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 39 deg.
;
_vrf_PLAT911_0005_1p62GPa        
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        504 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_0007_1p80GPa
_database_code_depnum_ccdc_archive 'CCDC 2370906'
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 -0.0001 0.0005 '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 0.0016 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0342 0.0304 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -0.4672 3.5799 '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                   16.9382(13)
_cell_length_b                   9.83503(15)
_cell_length_c                   16.6637(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2776.0(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3007
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.8830
_cell_measurement_theta_min      1.9570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.603
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81136
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.136
_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 daphne-7575 as pressure medium.,Luminescent'
_exptl_crystal_pressure_history  
'Pressurized to 1.80 GPa and left to stabilize over ? hours.'
_exptl_crystal_size_max          0.002
_exptl_crystal_size_mid          0.002
_exptl_crystal_size_min          0.001
_exptl_special_details           
;
High-pressure measurement at 1.80(5) GPa in a Merill-Basset Diamond Anvil Cell
with effective opening angle of 39 deg. and daphne-7575 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  0.0351
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_Laue_measured_fraction_full 0.609
_diffrn_reflns_Laue_measured_fraction_max 0.398
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            9876
_diffrn_reflns_point_group_measured_fraction_full 0.568
_diffrn_reflns_point_group_measured_fraction_max 0.340
_diffrn_reflns_theta_full        14.241
_diffrn_reflns_theta_max         21.801
_diffrn_reflns_theta_min         1.962
_diffrn_ambient_environment      'Diamond Anvil Cell filled with daphne-7575'
_diffrn_ambient_pressure         1800000
_diffrn_ambient_temperature      293(2)
_diffrn_crystal_treatment        
'pressurized rapidly in daphne-7575 as a hydrostatic medium'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 13.3333
_diffrn_measured_fraction_theta_full 0.609
_diffrn_measured_fraction_theta_max 0.398
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  39.00   0.50    1.00    --    0.00   0.00   0.00  156
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_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      0.0235996344
_diffrn_orient_matrix_UB_12      0.0047838177
_diffrn_orient_matrix_UB_13      0.0047310534
_diffrn_orient_matrix_UB_21      -0.0054152821
_diffrn_orient_matrix_UB_22      0.0203588543
_diffrn_orient_matrix_UB_23      0.0207515627
_diffrn_orient_matrix_UB_31      0.0000694548
_diffrn_orient_matrix_UB_32      -0.0360518540
_diffrn_orient_matrix_UB_33      0.0123391288
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.410
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.637
_reflns_Friedel_fraction_full    0.521
_reflns_Friedel_fraction_max     0.276
_reflns_number_gt                4467
_reflns_number_total             5867
_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         1.104
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.63(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5867
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.056
_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)+(0.0144P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0928
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.37(4)
 0.63(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     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 0.63344(4) -0.00894(3) 0.42008(2) 0.0358(2) Uani 1 1 d . . . . .
Au1 Au 0.37824(4) 0.70835(3) 0.07812(2) 0.0377(2) Uani 1 1 d . . . . .
P1 P 0.3774(3) 0.9057(4) 0.00563(16) 0.035(2) Uani 1 1 d . . . . .
P2 P 0.6281(3) -0.1978(4) 0.49716(15) 0.029(2) Uani 1 1 d . . . . .
C23 C 0.6343(12) 0.4191(16) 0.3044(6) 0.033(7) Uani 1 1 d . . . . .
C21 C 0.6350(13) 0.1687(16) 0.3643(7) 0.043(8) Uani 1 1 d . . . . .
C26 C 0.6362(14) 0.6755(12) 0.2328(6) 0.044(8) Uani 1 1 d . . . . .
C22 C 0.6329(11) 0.2859(12) 0.3387(6) 0.037(7) Uani 1 1 d . . . . .
O2 O 0.6431(10) 0.7957(11) 0.1974(5) 0.052(6) Uani 1 1 d . . . . .
C1 C 0.3797(11) 0.5265(14) 0.1329(6) 0.032(7) Uani 1 1 d . . . . .
C2 C 0.3815(13) 0.4162(19) 0.1602(7) 0.041(8) Uani 1 1 d . . . . .
C27 C 0.5662(12) 0.6237(10) 0.2620(5) 0.034(6) Uani 1 1 d . . . . .
H27 H 0.519564 0.673078 0.257713 0.041 Uiso 1 1 calc R U . . .
C24 C 0.7043(12) 0.4726(10) 0.2760(5) 0.031(6) Uani 1 1 d . . . . .
H24 H 0.750700 0.422677 0.280914 0.037 Uiso 1 1 calc R U . . .
C28 C 0.5668(11) 0.4941(12) 0.2984(5) 0.031(5) Uani 1 1 d . . . . .
H28 H 0.519924 0.458889 0.318874 0.037 Uiso 1 1 calc R U . . .
C25 C 0.7064(15) 0.6014(12) 0.2397(6) 0.046(8) Uani 1 1 d . . . . .
H25 H 0.753700 0.636887 0.220592 0.055 Uiso 1 1 calc R U . . .
C7 C 0.4502(13) 0.1101(11) 0.2714(6) 0.035(6) Uani 1 1 d . . . . .
H7 H 0.494262 0.083741 0.300887 0.042 Uiso 1 1 calc R U . . .
C8 C 0.4473(14) 0.2357(11) 0.2370(6) 0.040(7) Uani 1 1 d . . . . .
H8 H 0.490213 0.293989 0.242784 0.049 Uiso 1 1 calc R U . . .
C3 C 0.3810(12) 0.2798(15) 0.1927(6) 0.037(7) Uani 1 1 d . . . . .
C10 C 0.4059(13) 0.8708(11) -0.0989(5) 0.037(6) Uani 1 1 d . . . . .
H10A H 0.382558 0.938893 -0.133653 0.044 Uiso 1 1 calc R U . . .
H10B H 0.462859 0.877564 -0.103842 0.044 Uiso 1 1 calc R U . . .
C11 C 0.3798(12) 0.7316(13) -0.1258(6) 0.054(8) Uani 1 1 d . . . . .
H11A H 0.397957 0.715496 -0.179511 0.081 Uiso 1 1 calc R U . . .
H11B H 0.323182 0.726652 -0.124464 0.081 Uiso 1 1 calc R U . . .
H11C H 0.401498 0.664137 -0.090524 0.081 Uiso 1 1 calc R U . . .
C31 C 0.6649(14) -0.0358(12) 0.6297(6) 0.049(7) Uani 1 1 d . . . . .
H31A H 0.681538 0.034266 0.593292 0.074 Uiso 1 1 calc R U . . .
H31B H 0.694872 -0.029472 0.678448 0.074 Uiso 1 1 calc R U . . .
H31C H 0.609812 -0.024759 0.641472 0.074 Uiso 1 1 calc R U . . .
C30 C 0.6784(14) -0.1737(10) 0.5915(5) 0.051(7) Uani 1 1 d . . . . .
H30A H 0.661024 -0.243510 0.628689 0.061 Uiso 1 1 calc R U . . .
H30B H 0.734599 -0.185986 0.583074 0.061 Uiso 1 1 calc R U . . .
O1 O 0.3962(12) -0.1048(12) 0.3007(6) 0.076(8) Uani 1 1 d . . . . .
C4 C 0.3187(13) 0.1874(12) 0.1832(5) 0.048(7) Uani 1 1 d . . . . .
H4 H 0.274683 0.213536 0.153666 0.058 Uiso 1 1 calc R U . . .
C32 C 0.6700(13) -0.3514(10) 0.4562(5) 0.036(6) Uani 1 1 d . . . . .
H32A H 0.649478 -0.363575 0.402347 0.043 Uiso 1 1 calc R U . . .
H32B H 0.726628 -0.338963 0.451721 0.043 Uiso 1 1 calc R U . . .
C12 C 0.2831(13) 0.9888(15) 0.0007(6) 0.049(7) Uani 1 1 d . . . . .
H12A H 0.267043 1.013503 0.054615 0.059 Uiso 1 1 calc R U . . .
H12B H 0.288762 1.072120 -0.029904 0.059 Uiso 1 1 calc R U . . .
C14 C 0.4470(14) 1.0355(10) 0.0374(5) 0.039(7) Uani 1 1 d . . . . .
H14A H 0.440239 1.051700 0.094402 0.046 Uiso 1 1 calc R U . . .
H14B H 0.500231 1.002211 0.029047 0.046 Uiso 1 1 calc R U . . .
C9 C 0.3474(16) -0.2075(14) 0.2842(7) 0.062(9) Uani 1 1 d . . . . .
H9A H 0.336951 -0.209717 0.227648 0.093 Uiso 1 1 calc R U . . .
H9B H 0.298807 -0.195198 0.312934 0.093 Uiso 1 1 calc R U . . .
H9C H 0.371430 -0.291675 0.300328 0.093 Uiso 1 1 calc R U . . .
C35 C 0.4723(15) -0.2661(13) 0.4551(5) 0.054(8) Uani 1 1 d . . . . .
H35A H 0.477181 -0.196141 0.415244 0.081 Uiso 1 1 calc R U . . .
H35B H 0.418951 -0.268944 0.474411 0.081 Uiso 1 1 calc R U . . .
H35C H 0.485860 -0.352297 0.431930 0.081 Uiso 1 1 calc R U . . .
C34 C 0.5289(13) -0.2350(12) 0.5259(5) 0.039(7) Uani 1 1 d . . . . .
H34A H 0.529350 -0.312705 0.561796 0.047 Uiso 1 1 calc R U . . .
H34B H 0.508126 -0.158166 0.555709 0.047 Uiso 1 1 calc R U . . .
C6 C 0.3859(12) 0.0203(15) 0.2619(6) 0.029(6) Uani 1 1 d . . . . .
C5 C 0.3208(13) 0.0561(11) 0.2170(5) 0.044(7) Uani 1 1 d . . . . .
H5 H 0.279482 -0.004656 0.209231 0.052 Uiso 1 1 calc R U . . .
C33 C 0.6551(15) -0.4796(13) 0.5026(7) 0.059(9) Uani 1 1 d . . . . .
H33A H 0.683656 -0.553252 0.478373 0.089 Uiso 1 1 calc R U . . .
H33B H 0.599625 -0.499744 0.501983 0.089 Uiso 1 1 calc R U . . .
H33C H 0.672403 -0.467806 0.556962 0.089 Uiso 1 1 calc R U . . .
C15 C 0.437(2) 1.1697(13) -0.0074(7) 0.061(10) Uani 1 1 d . . . . .
H15A H 0.430628 1.151920 -0.063693 0.091 Uiso 1 1 calc R U . . .
H15B H 0.482939 1.225195 0.000750 0.091 Uiso 1 1 calc R U . . .
H15C H 0.391255 1.216319 0.012491 0.091 Uiso 1 1 calc R U . . .
C13 C 0.2201(17) 0.9060(13) -0.0360(6) 0.059(10) Uani 1 1 d . . . . .
H13A H 0.234125 0.884772 -0.090438 0.088 Uiso 1 1 calc R U . . .
H13B H 0.171478 0.956056 -0.035435 0.088 Uiso 1 1 calc R U . . .
H13C H 0.213803 0.823279 -0.006137 0.088 Uiso 1 1 calc R U . . .
C29 C 0.5766(17) 0.8828(13) 0.1993(7) 0.062(9) Uani 1 1 d . . . . .
H29A H 0.590028 0.968364 0.175141 0.093 Uiso 1 1 calc R U . . .
H29B H 0.560815 0.897287 0.253938 0.093 Uiso 1 1 calc R U . . .
H29C H 0.533985 0.841803 0.170067 0.093 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 2.260(4) . ?
Au2 C21 1.979(15) . ?
Au1 P1 2.286(4) . ?
Au1 C1 2.008(12) . ?
P1 C10 1.840(10) . ?
P1 C12 1.80(2) . ?
P1 C14 1.817(17) . ?
P2 C30 1.804(13) . ?
P2 C32 1.803(12) . ?
P2 C34 1.79(2) . ?
C23 C22 1.429(18) . ?
C23 C24 1.38(3) . ?
C23 C28 1.37(3) . ?
C21 C22 1.230(19) . ?
C26 O2 1.326(16) . ?
C26 C27 1.38(3) . ?
C26 C25 1.40(3) . ?
O2 C29 1.42(3) . ?
C1 C2 1.18(2) . ?
C2 C3 1.45(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.412(14) . ?
C24 H24 0.9300 . ?
C24 C25 1.404(14) . ?
C28 H28 0.9300 . ?
C25 H25 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.363(14) . ?
C7 C6 1.41(3) . ?
C8 H8 0.9300 . ?
C8 C3 1.41(3) . ?
C3 C4 1.40(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.507(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 1.515(15) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
O1 C9 1.33(2) . ?
O1 C6 1.401(18) . ?
C4 H4 0.9300 . ?
C4 C5 1.410(15) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.500(17) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.47(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.525(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 1.55(2) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C6 C5 1.38(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(4) . . ?
C1 Au1 P1 175.1(4) . . ?
C10 P1 Au1 109.9(4) . . ?
C12 P1 Au1 114.6(5) . . ?
C12 P1 C10 106.0(7) . . ?
C12 P1 C14 105.7(8) . . ?
C14 P1 Au1 116.0(4) . . ?
C14 P1 C10 103.7(7) . . ?
C30 P2 Au2 111.6(4) . . ?
C32 P2 Au2 117.3(3) . . ?
C32 P2 C30 104.7(7) . . ?
C34 P2 Au2 111.0(5) . . ?
C34 P2 C30 103.7(8) . . ?
C34 P2 C32 107.5(8) . . ?
C24 C23 C22 120.1(18) . . ?
C28 C23 C22 120.6(17) . . ?
C28 C23 C24 119.3(14) . . ?
C22 C21 Au2 171.9(11) . . ?
O2 C26 C27 124.2(19) . . ?
O2 C26 C25 115.2(18) . . ?
C27 C26 C25 120.6(12) . . ?
C21 C22 C23 175.8(16) . . ?
C26 O2 C29 117.3(16) . . ?
C2 C1 Au1 175.7(11) . . ?
C1 C2 C3 178(2) . . ?
C26 C27 H27 120.7 . . ?
C26 C27 C28 118.7(17) . . ?
C28 C27 H27 120.7 . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.9(18) . . ?
C25 C24 H24 119.6 . . ?
C23 C28 C27 121.6(16) . . ?
C23 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C26 C25 C24 118.9(19) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C8 C7 H7 120.2 . . ?
C8 C7 C6 119.5(17) . . ?
C6 C7 H7 120.2 . . ?
C7 C8 H8 119.1 . . ?
C7 C8 C3 121.8(17) . . ?
C3 C8 H8 119.1 . . ?
C8 C3 C2 118.3(17) . . ?
C4 C3 C2 124.4(16) . . ?
C4 C3 C8 117.3(13) . . ?
P1 C10 H10A 109.2 . . ?
P1 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 P1 111.9(10) . . ?
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 108.7 . . ?
P2 C30 H30B 108.7 . . ?
C31 C30 P2 114.4(11) . . ?
C31 C30 H30A 108.7 . . ?
C31 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C9 O1 C6 119.6(15) . . ?
C3 C4 H4 119.0 . . ?
C3 C4 C5 122.0(18) . . ?
C5 C4 H4 119.0 . . ?
P2 C32 H32A 108.2 . . ?
P2 C32 H32B 108.2 . . ?
H32A C32 H32B 107.4 . . ?
C33 C32 P2 116.3(10) . . ?
C33 C32 H32A 108.2 . . ?
C33 C32 H32B 108.2 . . ?
P1 C12 H12A 108.7 . . ?
P1 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 P1 114.3(11) . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
P1 C14 H14A 108.9 . . ?
P1 C14 H14B 108.9 . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 P1 113.2(13) . . ?
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 108.6 . . ?
P2 C34 H34B 108.6 . . ?
C35 C34 P2 114.7(9) . . ?
C35 C34 H34A 108.6 . . ?
C35 C34 H34B 108.6 . . ?
H34A C34 H34B 107.6 . . ?
O1 C6 C7 113.7(15) . . ?
C5 C6 C7 121.2(13) . . ?
C5 C6 O1 125.1(17) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 C4 118.1(18) . . ?
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 40.6(16) . . . . ?
Au2 P2 C32 C33 -171.0(12) . . . . ?
Au2 P2 C34 C35 62.2(9) . . . . ?
Au1 P1 C10 C11 32.1(15) . . . . ?
Au1 P1 C12 C13 -59.9(10) . . . . ?
Au1 P1 C14 C15 -173.7(13) . . . . ?
C23 C24 C25 C26 0.1(16) . . . . ?
C26 C27 C28 C23 -0.8(16) . . . . ?
C22 C23 C24 C25 177.9(10) . . . . ?
C22 C23 C28 C27 -177.5(9) . . . . ?
O2 C26 C27 C28 179.9(9) . . . . ?
O2 C26 C25 C24 -179.5(9) . . . . ?
C2 C3 C4 C5 -179.2(12) . . . . ?
C27 C26 O2 C29 8.7(19) . . . . ?
C27 C26 C25 C24 0.7(17) . . . . ?
C24 C23 C28 C27 1.7(17) . . . . ?
C28 C23 C24 C25 -1.3(16) . . . . ?
C25 C26 O2 C29 -171.1(12) . . . . ?
C25 C26 C27 C28 -0.4(17) . . . . ?
C7 C8 C3 C2 178.1(12) . . . . ?
C7 C8 C3 C4 -2(2) . . . . ?
C7 C6 C5 C4 -2(2) . . . . ?
C8 C7 C6 O1 -179.6(12) . . . . ?
C8 C7 C6 C5 1(2) . . . . ?
C8 C3 C4 C5 0.9(19) . . . . ?
C3 C4 C5 C6 1.3(19) . . . . ?
C10 P1 C12 C13 61.5(12) . . . . ?
C10 P1 C14 C15 65.8(16) . . . . ?
C30 P2 C32 C33 64.6(16) . . . . ?
C30 P2 C34 C35 -177.8(9) . . . . ?
O1 C6 C5 C4 178.7(12) . . . . ?
C32 P2 C30 C31 168.4(14) . . . . ?
C32 P2 C34 C35 -67.2(10) . . . . ?
C12 P1 C10 C11 -92.3(14) . . . . ?
C12 P1 C14 C15 -45.4(15) . . . . ?
C14 P1 C10 C11 156.7(14) . . . . ?
C14 P1 C12 C13 171.1(9) . . . . ?
C9 O1 C6 C7 -167.3(16) . . . . ?
C9 O1 C6 C5 12(2) . . . . ?
C34 P2 C30 C31 -79.0(14) . . . . ?
C34 P2 C32 C33 -45.2(15) . . . . ?
C6 C7 C8 C3 1(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 . . . 1.00000000 0.00000000 0.00000000
omega rotation goniometer -1 . -0.00106000 0.00000000 0.00000000 1.00000000
kappa rotation goniometer -1 omega 0.00000000 -0.76604444 0.00000000 0.64278761
phi rotation goniometer -1 kappa . 0.00000000 0.00000000 1.00000000
theta rotation goniometer -1 . 0.00200000 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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.202
_oxdiff_exptl_absorpt_empirical_full_min 0.659
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.37(4)
2 0.63(4)

# start Validation Reply Form
_vrf_PLAT029_0007_1p80GPa        
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.609 Why?  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 39 deg.
;
_vrf_PLAT342_0007_1p80GPa        
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02245 Ang.  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 39 deg.
;
_vrf_PLAT911_0007_1p80GPa        
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        621 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_p2m1_1p80GPa
_database_code_depnum_ccdc_archive 'CCDC 2370939'
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 -0.0001 0.0005 '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 0.0016 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0342 0.0304 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -0.4672 3.5799 '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                   16.9414(8)
_cell_length_b                   9.8439(2)
_cell_length_c                   16.6593(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2778.27(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.601
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear violet'
_exptl_crystal_density_diffrn    2.134
_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 daphne-7575 as pressure medium.,Luminescent'
_exptl_crystal_pressure_history  
'Pressurized to 1.80 GPa and left to stabilize over ? hours.'
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
High-pressure measurement at 1.80(5) GPa in a Merill-Basset Diamond Anvil Cell
with effective opening angle of 39 deg. and daphne-7575 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  0.0524
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.749
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            26965
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.694
_diffrn_reflns_theta_full        14.241
_diffrn_reflns_theta_max         21.693
_diffrn_reflns_theta_min         1.550
_diffrn_ambient_environment      'Diamond Anvil Cell filled with daphne-7575'
_diffrn_ambient_pressure         1800000
_diffrn_ambient_temperature      293(2)
_diffrn_crystal_treatment        
'pressurized rapidly in daphne-7575 as a hydrostatic medium'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.749
_diffrn_measurement_device_type  'abstract diffractometer'
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support 
'Diamond Anvil Cell, effective opening angle 39 deg.'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.410
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.776
_reflns_Friedel_fraction_full    0.951
_reflns_Friedel_fraction_max     0.634
_reflns_number_gt                9838
_reflns_number_total             11834
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         2.360
_refine_diff_density_min         -1.345
_refine_diff_density_rms         0.157
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.46(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         11834
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0357
_refine_ls_restrained_S_all      1.051
_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)+(0.0002P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0842
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.54(3)
 0.46(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 0.63364(2) -0.00969(2) 0.42002(2) 0.03547(6) Uani 1 1 d . . . . .
Au1 Au 0.37794(2) 0.70759(2) 0.07797(2) 0.03596(6) Uani 1 1 d . . . . .
P1 P 0.37780(9) 0.9047(2) 0.00538(10) 0.0306(4) Uani 1 1 d . . . . .
P2 P 0.62843(10) -0.1985(2) 0.49731(10) 0.0316(4) Uani 1 1 d . . . . .
C23 C 0.6349(4) 0.4173(8) 0.3036(4) 0.0346(13) Uani 1 1 d . . . . .
C21 C 0.6347(4) 0.1691(7) 0.3641(5) 0.0388(16) Uani 1 1 d . . . . .
C26 C 0.6359(4) 0.6739(7) 0.2327(4) 0.0356(14) Uani 1 1 d . . . . .
C22 C 0.6340(4) 0.2812(8) 0.3383(4) 0.0369(14) Uani 1 1 d . . . . .
O2 O 0.6426(4) 0.7959(6) 0.1970(4) 0.0513(14) Uani 1 1 d . . . . .
C1 C 0.3799(4) 0.5261(8) 0.1323(5) 0.0419(17) Uani 1 1 d . . . . .
C2 C 0.3799(4) 0.4108(9) 0.1597(5) 0.0406(15) Uani 1 1 d . . . . .
C27 C 0.5661(4) 0.6223(6) 0.2623(4) 0.0353(12) Uani 1 1 d . . . . .
H27 H 0.519499 0.671884 0.258314 0.042 Uiso 1 1 calc R U . . .
C24 C 0.7051(4) 0.4721(6) 0.2751(3) 0.0355(12) Uani 1 1 d . . . . .
H24 H 0.751795 0.422852 0.279134 0.043 Uiso 1 1 calc R U . . .
C28 C 0.5666(3) 0.4932(6) 0.2985(3) 0.0353(11) Uani 1 1 d . . . . .
H28 H 0.519907 0.458344 0.319521 0.042 Uiso 1 1 calc R U . . .
C25 C 0.7056(4) 0.6005(6) 0.2405(4) 0.0400(13) Uani 1 1 d . . . . .
H25 H 0.752801 0.637673 0.222474 0.048 Uiso 1 1 calc R U . . .
C7 C 0.4499(4) 0.1096(6) 0.2719(4) 0.0402(13) Uani 1 1 d . . . . .
H7 H 0.493422 0.084488 0.302562 0.048 Uiso 1 1 calc R U . . .
C8 C 0.4471(4) 0.2354(6) 0.2373(4) 0.0387(13) Uani 1 1 d . . . . .
H8 H 0.489592 0.294202 0.243867 0.046 Uiso 1 1 calc R U . . .
C3 C 0.3810(4) 0.2784(7) 0.1917(4) 0.0322(12) Uani 1 1 d . . . . .
C10 C 0.4050(4) 0.8698(6) -0.0983(4) 0.0366(12) Uani 1 1 d . . . . .
H10A H 0.381360 0.938030 -0.132749 0.044 Uiso 1 1 calc R U . . .
H10B H 0.461860 0.876782 -0.103705 0.044 Uiso 1 1 calc R U . . .
C11 C 0.3786(5) 0.7293(7) -0.1262(4) 0.0455(16) Uani 1 1 d . . . . .
H11A H 0.392081 0.717503 -0.181710 0.068 Uiso 1 1 calc R U . . .
H11B H 0.322529 0.720907 -0.119675 0.068 Uiso 1 1 calc R U . . .
H11C H 0.404671 0.661036 -0.094659 0.068 Uiso 1 1 calc R U . . .
C31 C 0.6647(5) -0.0369(6) 0.6296(4) 0.0458(15) Uani 1 1 d . . . . .
H31A H 0.682615 0.033474 0.594113 0.069 Uiso 1 1 calc R U . . .
H31B H 0.692516 -0.030386 0.679728 0.069 Uiso 1 1 calc R U . . .
H31C H 0.609142 -0.026620 0.638965 0.069 Uiso 1 1 calc R U . . .
C30 C 0.6806(5) -0.1753(6) 0.5917(3) 0.0379(13) Uani 1 1 d . . . . .
H30A H 0.664581 -0.245922 0.628900 0.046 Uiso 1 1 calc R U . . .
H30B H 0.736808 -0.184954 0.582397 0.046 Uiso 1 1 calc R U . . .
O1 O 0.3983(5) -0.1036(6) 0.2999(4) 0.0668(19) Uani 1 1 d . . . . .
C4 C 0.3193(4) 0.1849(6) 0.1834(4) 0.0372(12) Uani 1 1 d . . . . .
H4 H 0.274751 0.209817 0.154340 0.045 Uiso 1 1 calc R U . . .
C32 C 0.6692(5) -0.3525(6) 0.4559(4) 0.0409(13) Uani 1 1 d . . . . .
H32A H 0.648041 -0.364546 0.402247 0.049 Uiso 1 1 calc R U . . .
H32B H 0.725819 -0.341000 0.450806 0.049 Uiso 1 1 calc R U . . .
C12 C 0.2828(4) 0.9896(8) -0.0001(4) 0.0430(12) Uani 1 1 d . . . . .
H12A H 0.266986 1.015897 0.053673 0.052 Uiso 1 1 calc R U . . .
H12B H 0.288606 1.071916 -0.031503 0.052 Uiso 1 1 calc R U . . .
C14 C 0.4476(4) 1.0338(6) 0.0372(4) 0.0364(12) Uani 1 1 d . . . . .
H14A H 0.441366 1.049078 0.094337 0.044 Uiso 1 1 calc R U . . .
H14B H 0.500778 1.000560 0.028200 0.044 Uiso 1 1 calc R U . . .
C9 C 0.3470(5) -0.2092(7) 0.2832(5) 0.0530(19) Uani 1 1 d . . . . .
H9A H 0.344620 -0.223337 0.226253 0.079 Uiso 1 1 calc R U . . .
H9B H 0.295343 -0.187078 0.302967 0.079 Uiso 1 1 calc R U . . .
H9C H 0.365415 -0.290606 0.308885 0.079 Uiso 1 1 calc R U . . .
C35 C 0.4757(4) -0.2669(7) 0.4542(4) 0.0444(15) Uani 1 1 d . . . . .
H35A H 0.476926 -0.191754 0.417515 0.067 Uiso 1 1 calc R U . . .
H35B H 0.422415 -0.281712 0.471890 0.067 Uiso 1 1 calc R U . . .
H35C H 0.494765 -0.347061 0.427721 0.067 Uiso 1 1 calc R U . . .
C34 C 0.5273(4) -0.2359(7) 0.5256(3) 0.0392(13) Uani 1 1 d . . . . .
H34A H 0.526843 -0.313191 0.561739 0.047 Uiso 1 1 calc R U . . .
H34B H 0.505542 -0.158720 0.554247 0.047 Uiso 1 1 calc R U . . .
C6 C 0.3882(5) 0.0197(7) 0.2614(4) 0.0409(15) Uani 1 1 d . . . . .
C5 C 0.3225(4) 0.0562(6) 0.2172(4) 0.0402(14) Uani 1 1 d . . . . .
H5 H 0.280987 -0.004528 0.210187 0.048 Uiso 1 1 calc R U . . .
C33 C 0.6539(6) -0.4804(7) 0.5029(5) 0.055(2) Uani 1 1 d . . . . .
H33A H 0.679559 -0.555565 0.477032 0.083 Uiso 1 1 calc R U . . .
H33B H 0.598096 -0.497030 0.505247 0.083 Uiso 1 1 calc R U . . .
H33C H 0.674248 -0.470269 0.556315 0.083 Uiso 1 1 calc R U . . .
C15 C 0.4375(5) 1.1680(6) -0.0066(5) 0.0473(16) Uani 1 1 d . . . . .
H15A H 0.429359 1.151131 -0.062749 0.071 Uiso 1 1 calc R U . . .
H15B H 0.484051 1.222330 0.000432 0.071 Uiso 1 1 calc R U . . .
H15C H 0.392697 1.215427 0.014851 0.071 Uiso 1 1 calc R U . . .
C13 C 0.2183(5) 0.9047(7) -0.0365(5) 0.0537(18) Uani 1 1 d . . . . .
H13A H 0.228814 0.891314 -0.092579 0.081 Uiso 1 1 calc R U . . .
H13B H 0.168563 0.950340 -0.030253 0.081 Uiso 1 1 calc R U . . .
H13C H 0.216196 0.818191 -0.009974 0.081 Uiso 1 1 calc R U . . .
C29 C 0.5767(6) 0.8844(7) 0.1992(5) 0.063(2) Uani 1 1 d . . . . .
H29A H 0.534420 0.846293 0.168103 0.094 Uiso 1 1 calc R U . . .
H29B H 0.591218 0.971051 0.177298 0.094 Uiso 1 1 calc R U . . .
H29C H 0.559635 0.895851 0.253778 0.094 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 2.263(2) . ?
Au2 C21 1.992(7) . ?
Au1 P1 2.287(2) . ?
Au1 C1 2.003(8) . ?
P1 C10 1.820(6) . ?
P1 C12 1.816(6) . ?
P1 C14 1.815(6) . ?
P2 C30 1.818(6) . ?
P2 C32 1.803(6) . ?
P2 C34 1.815(7) . ?
C23 C22 1.459(11) . ?
C23 C24 1.389(9) . ?
C23 C28 1.381(9) . ?
C21 C22 1.184(10) . ?
C26 O2 1.345(9) . ?
C26 C27 1.378(9) . ?
C26 C25 1.390(10) . ?
O2 C29 1.418(11) . ?
C1 C2 1.223(13) . ?
C2 C3 1.408(11) . ?
C27 H27 0.9300 . ?
C27 C28 1.407(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.389(8) . ?
C28 H28 0.9300 . ?
C25 H25 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.367(8) . ?
C7 C6 1.381(10) . ?
C8 H8 0.9300 . ?
C8 C3 1.419(9) . ?
C3 C4 1.400(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.526(9) . ?
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 1.526(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
O1 C9 1.383(10) . ?
O1 C6 1.384(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.386(8) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.505(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.504(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.519(8) . ?
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 1.507(8) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C6 C5 1.383(10) . ?
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 173.0(2) . . ?
C1 Au1 P1 174.9(2) . . ?
C10 P1 Au1 110.0(2) . . ?
C12 P1 Au1 114.7(3) . . ?
C12 P1 C10 105.3(3) . . ?
C14 P1 Au1 116.1(2) . . ?
C14 P1 C10 104.1(3) . . ?
C14 P1 C12 105.7(3) . . ?
C30 P2 Au2 111.7(2) . . ?
C32 P2 Au2 117.3(2) . . ?
C32 P2 C30 104.5(3) . . ?
C32 P2 C34 106.9(3) . . ?
C34 P2 Au2 110.6(2) . . ?
C34 P2 C30 105.1(3) . . ?
C24 C23 C22 120.1(6) . . ?
C28 C23 C22 120.8(6) . . ?
C28 C23 C24 119.1(6) . . ?
C22 C21 Au2 173.2(7) . . ?
O2 C26 C27 124.1(7) . . ?
O2 C26 C25 115.7(6) . . ?
C27 C26 C25 120.2(6) . . ?
C21 C22 C23 177.6(8) . . ?
C26 O2 C29 118.0(6) . . ?
C2 C1 Au1 174.9(7) . . ?
C1 C2 C3 179.1(9) . . ?
C26 C27 H27 120.6 . . ?
C26 C27 C28 118.8(6) . . ?
C28 C27 H27 120.6 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(6) . . ?
C25 C24 H24 120.0 . . ?
C23 C28 C27 121.3(6) . . ?
C23 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C26 C25 H25 119.8 . . ?
C24 C25 C26 120.5(6) . . ?
C24 C25 H25 119.8 . . ?
C8 C7 H7 120.0 . . ?
C8 C7 C6 120.0(6) . . ?
C6 C7 H7 120.0 . . ?
C7 C8 H8 119.2 . . ?
C7 C8 C3 121.6(6) . . ?
C3 C8 H8 119.2 . . ?
C2 C3 C8 119.4(6) . . ?
C4 C3 C2 124.2(6) . . ?
C4 C3 C8 116.5(6) . . ?
P1 C10 H10A 109.1 . . ?
P1 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 P1 112.7(5) . . ?
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 109.1 . . ?
P2 C30 H30B 109.1 . . ?
C31 C30 P2 112.7(5) . . ?
C31 C30 H30A 109.1 . . ?
C31 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
C9 O1 C6 119.2(6) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 C3 122.2(6) . . ?
C5 C4 H4 118.9 . . ?
P2 C32 H32A 108.3 . . ?
P2 C32 H32B 108.3 . . ?
H32A C32 H32B 107.4 . . ?
C33 C32 P2 116.0(5) . . ?
C33 C32 H32A 108.3 . . ?
C33 C32 H32B 108.3 . . ?
P1 C12 H12A 108.7 . . ?
P1 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 P1 114.2(5) . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
P1 C14 H14A 108.9 . . ?
P1 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 P1 113.3(5) . . ?
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 109.1 . . ?
P2 C34 H34B 109.1 . . ?
C35 C34 P2 112.6(4) . . ?
C35 C34 H34A 109.1 . . ?
C35 C34 H34B 109.1 . . ?
H34A C34 H34B 107.8 . . ?
C7 C6 O1 114.1(6) . . ?
C7 C6 C5 120.7(6) . . ?
C5 C6 O1 125.1(7) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 119.0(6) . . ?
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 42.4(6) . . . . ?
Au2 P2 C32 C33 -171.0(5) . . . . ?
Au2 P2 C34 C35 62.8(5) . . . . ?
Au1 P1 C10 C11 31.5(6) . . . . ?
Au1 P1 C12 C13 -58.9(6) . . . . ?
Au1 P1 C14 C15 -172.8(4) . . . . ?
C23 C24 C25 C26 -1.3(9) . . . . ?
C26 C27 C28 C23 -1.2(9) . . . . ?
C22 C23 C24 C25 178.6(6) . . . . ?
C22 C23 C28 C27 -177.4(6) . . . . ?
O2 C26 C27 C28 -179.9(6) . . . . ?
O2 C26 C25 C24 -178.7(6) . . . . ?
C2 C3 C4 C5 -178.8(7) . . . . ?
C27 C26 O2 C29 8.7(11) . . . . ?
C27 C26 C25 C24 2.7(10) . . . . ?
C24 C23 C28 C27 2.6(9) . . . . ?
C28 C23 C24 C25 -1.3(9) . . . . ?
C25 C26 O2 C29 -169.8(7) . . . . ?
C25 C26 C27 C28 -1.5(9) . . . . ?
C7 C8 C3 C2 177.8(7) . . . . ?
C7 C8 C3 C4 -0.5(10) . . . . ?
C7 C6 C5 C4 0.0(11) . . . . ?
C8 C7 C6 O1 -179.7(7) . . . . ?
C8 C7 C6 C5 -1.2(11) . . . . ?
C8 C3 C4 C5 -0.6(9) . . . . ?
C3 C4 C5 C6 0.9(10) . . . . ?
C10 P1 C12 C13 62.1(6) . . . . ?
C10 P1 C14 C15 66.2(6) . . . . ?
C30 P2 C32 C33 64.8(7) . . . . ?
C30 P2 C34 C35 -176.5(5) . . . . ?
O1 C6 C5 C4 178.3(7) . . . . ?
C32 P2 C30 C31 170.1(5) . . . . ?
C32 P2 C34 C35 -65.8(5) . . . . ?
C12 P1 C10 C11 -92.6(6) . . . . ?
C12 P1 C14 C15 -44.5(6) . . . . ?
C14 P1 C10 C11 156.4(5) . . . . ?
C14 P1 C12 C13 172.0(5) . . . . ?
C9 O1 C6 C7 -169.5(7) . . . . ?
C9 O1 C6 C5 12.0(13) . . . . ?
C34 P2 C30 C31 -77.5(6) . . . . ?
C34 P2 C32 C33 -46.3(7) . . . . ?
C6 C7 C8 C3 1.4(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.54(3)
2 0.46(3)

# start Validation Reply Form
_vrf_PLAT183_p2m1_1p80GPa        
;
PROBLEM: Missing _cell_measurement_reflns_used Value ....     Please Do !  
RESPONSE: Merged data from 4 crystal specimens in the Diamond Anvil Cell with opening angle 39 deg. Unit cell parameters are given as arithmetic mean weighted by number of reflections.
;
_vrf_PLAT184_p2m1_1p80GPa        
;
PROBLEM: Missing _cell_measurement_theta_min Value ......     Please Do !  
RESPONSE: Merged data from 4 crystal specimens in the Diamond Anvil Cell with opening angle 39 deg. Unit cell parameters are given as arithmetic mean weighted by number of reflections.
;
_vrf_PLAT185_p2m1_1p80GPa        
;
PROBLEM: Missing _cell_measurement_theta_max Value ......     Please Do !  
RESPONSE: Merged data from 4 crystal specimens in the Diamond Anvil Cell with opening angle 39 deg. Unit cell parameters are given as arithmetic mean weighted by number of reflections.
;
_vrf_PLAT029_p2m1_1p80GPa        
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.952 Why?  
RESPONSE: Merged data from 4 crystal specimens 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_p1m1_1p62GPa
_database_code_depnum_ccdc_archive 'CCDC 2370943'
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 -0.0011 0.0005 '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 -1.2602 3.5750 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0014 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0222 0.0304 '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                   17.0140(4)
_cell_length_b                   9.85573(8)
_cell_length_c                   16.71022(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2802.06(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.579
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.116
_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 daphne-7575 as pressure medium.,Luminescent'
_exptl_crystal_pressure_history  
'Pressurized to 1.62 GPa and left to stabilize over ? hours.'
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
High-pressure measurement at 1.62(5) GPa in a Merill-Basset Diamond Anvil Cell
with effective opening angle of 39 deg. and daphne-7575 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  0.0407
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.737
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            27326
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.682
_diffrn_reflns_theta_full        14.241
_diffrn_reflns_theta_max         21.815
_diffrn_reflns_theta_min         1.546
_diffrn_ambient_environment      'Diamond Anvil Cell filled with daphne-7575'
_diffrn_ambient_pressure         1620000
_diffrn_ambient_temperature      293(2)
_diffrn_crystal_treatment        
'pressurized rapidly in daphne-7575 as a hydrostatic medium'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.737
_diffrn_measurement_device_type  'abstract diffractometer'
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support 
'Diamond Anvil Cell, effective opening angle 39 deg.'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.410
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.775
_reflns_Friedel_fraction_full    0.951
_reflns_Friedel_fraction_max     0.622
_reflns_number_gt                9375
_reflns_number_total             11909
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         1.996
_refine_diff_density_min         -1.373
_refine_diff_density_rms         0.157
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.56(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         11909
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0307
_refine_ls_restrained_S_all      0.988
_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)+(0.0226P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0756
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.44(2)
 0.56(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 0.63358(2) -0.00929(2) 0.42036(2) 0.03444(5) Uani 1 1 d . . . . .
Au1 Au 0.37753(2) 0.70651(2) 0.07766(2) 0.03444(5) Uani 1 1 d . . . . .
P1 P 0.37768(7) 0.9030(2) 0.00521(9) 0.0297(3) Uani 1 1 d . . . . .
P2 P 0.62823(8) -0.1984(2) 0.49749(10) 0.0312(4) Uani 1 1 d . . . . .
C23 C 0.6352(3) 0.4171(7) 0.3043(4) 0.0341(12) Uani 1 1 d . . . . .
C21 C 0.6348(4) 0.1689(7) 0.3642(5) 0.0390(14) Uani 1 1 d . . . . .
C26 C 0.6360(4) 0.6726(6) 0.2338(4) 0.0347(12) Uani 1 1 d . . . . .
C22 C 0.6342(4) 0.2827(7) 0.3378(4) 0.0372(12) Uani 1 1 d . . . . .
O2 O 0.6424(3) 0.7958(5) 0.1968(3) 0.0502(12) Uani 1 1 d . . . . .
C1 C 0.3796(4) 0.5257(7) 0.1317(5) 0.0428(15) Uani 1 1 d . . . . .
C2 C 0.3789(3) 0.4110(8) 0.1587(4) 0.0388(13) Uani 1 1 d . . . . .
C27 C 0.5662(3) 0.6208(5) 0.2622(3) 0.0352(10) Uani 1 1 d . . . . .
H27 H 0.519824 0.670079 0.257317 0.042 Uiso 1 1 calc R U . . .
C24 C 0.7046(3) 0.4713(5) 0.2747(3) 0.0375(11) Uani 1 1 d . . . . .
H24 H 0.750993 0.421621 0.277937 0.045 Uiso 1 1 calc R U . . .
C28 C 0.5663(3) 0.4928(6) 0.2985(3) 0.0340(9) Uani 1 1 d . . . . .
H28 H 0.519670 0.457814 0.319041 0.041 Uiso 1 1 calc R U . . .
C25 C 0.7049(3) 0.5989(5) 0.2406(4) 0.0389(11) Uani 1 1 d . . . . .
H25 H 0.751849 0.635588 0.222104 0.047 Uiso 1 1 calc R U . . .
C7 C 0.4505(4) 0.1095(5) 0.2714(4) 0.0393(11) Uani 1 1 d . . . . .
H7 H 0.494452 0.084626 0.301060 0.047 Uiso 1 1 calc R U . . .
C8 C 0.4465(3) 0.2350(5) 0.2363(4) 0.0377(11) Uani 1 1 d . . . . .
H8 H 0.488941 0.293649 0.241846 0.045 Uiso 1 1 calc R U . . .
C3 C 0.3812(3) 0.2784(7) 0.1925(4) 0.0331(11) Uani 1 1 d . . . . .
C10 C 0.4044(4) 0.8689(5) -0.0980(3) 0.0366(11) Uani 1 1 d . . . . .
H10A H 0.380627 0.937146 -0.132093 0.044 Uiso 1 1 calc R U . . .
H10B H 0.461028 0.876591 -0.103516 0.044 Uiso 1 1 calc R U . . .
C11 C 0.3789(4) 0.7291(6) -0.1266(4) 0.0444(14) Uani 1 1 d . . . . .
H11A H 0.394305 0.716977 -0.181372 0.067 Uiso 1 1 calc R U . . .
H11B H 0.322814 0.721200 -0.122240 0.067 Uiso 1 1 calc R U . . .
H11C H 0.403443 0.660778 -0.094102 0.067 Uiso 1 1 calc R U . . .
C31 C 0.6632(4) -0.0372(6) 0.6301(4) 0.0455(13) Uani 1 1 d . . . . .
H31A H 0.683206 0.033670 0.596406 0.068 Uiso 1 1 calc R U . . .
H31B H 0.688411 -0.033014 0.681414 0.068 Uiso 1 1 calc R U . . .
H31C H 0.607503 -0.025909 0.636721 0.068 Uiso 1 1 calc R U . . .
C30 C 0.6797(4) -0.1748(5) 0.5915(3) 0.0377(11) Uani 1 1 d . . . . .
H30A H 0.664192 -0.246120 0.628291 0.045 Uiso 1 1 calc R U . . .
H30B H 0.735739 -0.183395 0.582232 0.045 Uiso 1 1 calc R U . . .
O1 O 0.3991(4) -0.1028(5) 0.2994(4) 0.0640(16) Uani 1 1 d . . . . .
C4 C 0.3197(3) 0.1854(5) 0.1832(3) 0.0375(11) Uani 1 1 d . . . . .
H4 H 0.275653 0.210210 0.153593 0.045 Uiso 1 1 calc R U . . .
C32 C 0.6691(4) -0.3516(5) 0.4563(4) 0.0410(12) Uani 1 1 d . . . . .
H32A H 0.647865 -0.364157 0.402887 0.049 Uiso 1 1 calc R U . . .
H32B H 0.725428 -0.339789 0.451031 0.049 Uiso 1 1 calc R U . . .
C12 C 0.2822(3) 0.9869(6) -0.0002(4) 0.0411(11) Uani 1 1 d . . . . .
H12A H 0.266145 1.011873 0.053481 0.049 Uiso 1 1 calc R U . . .
H12B H 0.287855 1.069829 -0.030908 0.049 Uiso 1 1 calc R U . . .
C14 C 0.4477(3) 1.0321(5) 0.0372(3) 0.0355(10) Uani 1 1 d . . . . .
H14A H 0.441482 1.047422 0.094203 0.043 Uiso 1 1 calc R U . . .
H14B H 0.500618 0.998830 0.028252 0.043 Uiso 1 1 calc R U . . .
C9 C 0.3477(5) -0.2080(6) 0.2824(5) 0.0540(16) Uani 1 1 d . . . . .
H9A H 0.348951 -0.227084 0.226082 0.081 Uiso 1 1 calc R U . . .
H9B H 0.295414 -0.182319 0.297725 0.081 Uiso 1 1 calc R U . . .
H9C H 0.363173 -0.287489 0.311652 0.081 Uiso 1 1 calc R U . . .
C35 C 0.4751(4) -0.2659(6) 0.4537(4) 0.0462(13) Uani 1 1 d . . . . .
H35A H 0.477304 -0.191216 0.416930 0.069 Uiso 1 1 calc R U . . .
H35B H 0.421950 -0.278629 0.471398 0.069 Uiso 1 1 calc R U . . .
H35C H 0.493163 -0.346870 0.427535 0.069 Uiso 1 1 calc R U . . .
C34 C 0.5276(4) -0.2359(6) 0.5258(3) 0.0399(11) Uani 1 1 d . . . . .
H34A H 0.527287 -0.313633 0.561396 0.048 Uiso 1 1 calc R U . . .
H34B H 0.506204 -0.159179 0.554909 0.048 Uiso 1 1 calc R U . . .
C6 C 0.3879(4) 0.0196(6) 0.2622(4) 0.0394(13) Uani 1 1 d . . . . .
C5 C 0.3229(4) 0.0564(5) 0.2172(4) 0.0404(12) Uani 1 1 d . . . . .
H5 H 0.281767 -0.004498 0.209815 0.049 Uiso 1 1 calc R U . . .
C33 C 0.6539(5) -0.4795(6) 0.5041(5) 0.0564(18) Uani 1 1 d . . . . .
H33A H 0.680199 -0.554614 0.479219 0.085 Uiso 1 1 calc R U . . .
H33B H 0.598410 -0.497004 0.505901 0.085 Uiso 1 1 calc R U . . .
H33C H 0.673444 -0.467938 0.557582 0.085 Uiso 1 1 calc R U . . .
C15 C 0.4375(4) 1.1665(5) -0.0067(5) 0.0497(15) Uani 1 1 d . . . . .
H15A H 0.428653 1.149394 -0.062506 0.075 Uiso 1 1 calc R U . . .
H15B H 0.484162 1.220254 -0.000374 0.075 Uiso 1 1 calc R U . . .
H15C H 0.393365 1.214412 0.015211 0.075 Uiso 1 1 calc R U . . .
C13 C 0.2194(4) 0.9032(6) -0.0370(4) 0.0518(16) Uani 1 1 d . . . . .
H13A H 0.230248 0.890989 -0.092877 0.078 Uiso 1 1 calc R U . . .
H13B H 0.169685 0.948202 -0.030746 0.078 Uiso 1 1 calc R U . . .
H13C H 0.217446 0.816331 -0.011069 0.078 Uiso 1 1 calc R U . . .
C29 C 0.5759(5) 0.8826(6) 0.1998(5) 0.064(2) Uani 1 1 d . . . . .
H29A H 0.533896 0.843730 0.169047 0.096 Uiso 1 1 calc R U . . .
H29B H 0.589484 0.969662 0.178059 0.096 Uiso 1 1 calc R U . . .
H29C H 0.559315 0.893195 0.254372 0.096 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 2.268(2) . ?
Au2 C21 1.991(7) . ?
Au1 P1 2.2841(19) . ?
Au1 C1 1.998(7) . ?
P1 C10 1.815(6) . ?
P1 C12 1.824(5) . ?
P1 C14 1.823(5) . ?
P2 C30 1.813(6) . ?
P2 C32 1.799(5) . ?
P2 C34 1.814(6) . ?
C23 C22 1.439(10) . ?
C23 C24 1.387(8) . ?
C23 C28 1.393(8) . ?
C21 C22 1.205(10) . ?
C26 O2 1.366(7) . ?
C26 C27 1.377(8) . ?
C26 C25 1.384(9) . ?
O2 C29 1.420(9) . ?
C1 C2 1.217(11) . ?
C2 C3 1.424(10) . ?
C27 H27 0.9300 . ?
C27 C28 1.400(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.381(7) . ?
C28 H28 0.9300 . ?
C25 H25 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.371(7) . ?
C7 C6 1.394(8) . ?
C8 H8 0.9300 . ?
C8 C3 1.397(8) . ?
C3 C4 1.400(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.522(8) . ?
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 1.528(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
O1 C9 1.386(9) . ?
O1 C6 1.371(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.394(8) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.515(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.484(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.523(7) . ?
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 1.529(8) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C6 C5 1.385(9) . ?
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(2) . . ?
C1 Au1 P1 174.8(2) . . ?
C10 P1 Au1 110.29(19) . . ?
C10 P1 C12 105.1(3) . . ?
C10 P1 C14 104.1(3) . . ?
C12 P1 Au1 114.2(2) . . ?
C14 P1 Au1 115.92(18) . . ?
C14 P1 C12 106.3(3) . . ?
C30 P2 Au2 111.58(19) . . ?
C30 P2 C34 104.8(3) . . ?
C32 P2 Au2 117.2(2) . . ?
C32 P2 C30 104.6(3) . . ?
C32 P2 C34 107.1(3) . . ?
C34 P2 Au2 110.7(2) . . ?
C24 C23 C22 120.2(5) . . ?
C24 C23 C28 119.1(6) . . ?
C28 C23 C22 120.7(5) . . ?
C22 C21 Au2 173.3(7) . . ?
O2 C26 C27 123.6(6) . . ?
O2 C26 C25 115.9(5) . . ?
C27 C26 C25 120.5(5) . . ?
C21 C22 C23 178.2(7) . . ?
C26 O2 C29 117.2(5) . . ?
C2 C1 Au1 174.6(7) . . ?
C1 C2 C3 177.3(7) . . ?
C26 C27 H27 120.6 . . ?
C26 C27 C28 118.9(5) . . ?
C28 C27 H27 120.6 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(5) . . ?
C25 C24 H24 120.0 . . ?
C23 C28 C27 120.9(5) . . ?
C23 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C26 C25 H25 119.7 . . ?
C24 C25 C26 120.6(5) . . ?
C24 C25 H25 119.7 . . ?
C8 C7 H7 120.4 . . ?
C8 C7 C6 119.2(6) . . ?
C6 C7 H7 120.4 . . ?
C7 C8 H8 118.7 . . ?
C7 C8 C3 122.7(6) . . ?
C3 C8 H8 118.7 . . ?
C8 C3 C2 120.7(6) . . ?
C8 C3 C4 116.9(6) . . ?
C4 C3 C2 122.4(5) . . ?
P1 C10 H10A 108.9 . . ?
P1 C10 H10B 108.9 . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 P1 113.2(4) . . ?
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 113.0(4) . . ?
C31 C30 H30A 109.0 . . ?
C31 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C6 O1 C9 118.5(6) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.5(5) . . ?
C5 C4 H4 119.3 . . ?
P2 C32 H32A 108.4 . . ?
P2 C32 H32B 108.4 . . ?
H32A C32 H32B 107.5 . . ?
C33 C32 P2 115.5(5) . . ?
C33 C32 H32A 108.4 . . ?
C33 C32 H32B 108.4 . . ?
P1 C12 H12A 108.7 . . ?
P1 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 P1 114.3(4) . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
P1 C14 H14A 109.0 . . ?
P1 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 P1 113.0(4) . . ?
C15 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
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 112.7(4) . . ?
C35 C34 H34A 109.1 . . ?
C35 C34 H34B 109.1 . . ?
H34A C34 H34B 107.8 . . ?
O1 C6 C7 113.7(6) . . ?
O1 C6 C5 126.0(6) . . ?
C5 C6 C7 120.2(6) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.5(5) . . ?
C6 C5 H5 120.3 . . ?
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 43.0(5) . . . . ?
Au2 P2 C32 C33 -171.5(4) . . . . ?
Au2 P2 C34 C35 62.3(4) . . . . ?
Au1 P1 C10 C11 31.0(5) . . . . ?
Au1 P1 C12 C13 -59.6(5) . . . . ?
Au1 P1 C14 C15 -172.7(4) . . . . ?
C23 C24 C25 C26 -1.5(9) . . . . ?
C26 C27 C28 C23 -1.5(8) . . . . ?
C22 C23 C24 C25 178.2(6) . . . . ?
C22 C23 C28 C27 -176.7(6) . . . . ?
O2 C26 C27 C28 179.4(5) . . . . ?
O2 C26 C25 C24 -178.0(5) . . . . ?
C2 C3 C4 C5 -179.5(6) . . . . ?
C27 C26 O2 C29 10.5(10) . . . . ?
C27 C26 C25 C24 1.2(9) . . . . ?
C24 C23 C28 C27 1.2(8) . . . . ?
C28 C23 C24 C25 0.4(9) . . . . ?
C25 C26 O2 C29 -170.5(7) . . . . ?
C25 C26 C27 C28 0.4(9) . . . . ?
C7 C8 C3 C2 178.4(6) . . . . ?
C7 C8 C3 C4 -2.1(9) . . . . ?
C7 C6 C5 C4 -1.8(10) . . . . ?
C8 C7 C6 O1 179.4(6) . . . . ?
C8 C7 C6 C5 0.8(10) . . . . ?
C8 C3 C4 C5 1.1(9) . . . . ?
C3 C4 C5 C6 0.9(9) . . . . ?
C10 P1 C12 C13 61.3(6) . . . . ?
C10 P1 C14 C15 66.0(5) . . . . ?
C30 P2 C32 C33 64.4(6) . . . . ?
C30 P2 C34 C35 -177.3(4) . . . . ?
O1 C6 C5 C4 179.7(6) . . . . ?
C32 P2 C30 C31 170.7(5) . . . . ?
C32 P2 C34 C35 -66.5(5) . . . . ?
C12 P1 C10 C11 -92.4(5) . . . . ?
C12 P1 C14 C15 -44.7(5) . . . . ?
C14 P1 C10 C11 156.0(5) . . . . ?
C14 P1 C12 C13 171.3(5) . . . . ?
C9 O1 C6 C7 -168.5(7) . . . . ?
C9 O1 C6 C5 10.0(11) . . . . ?
C34 P2 C30 C31 -76.8(5) . . . . ?
C34 P2 C32 C33 -46.5(6) . . . . ?
C6 C7 C8 C3 1.3(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.44(2)
2 0.56(2)

# start Validation Reply Form
_vrf_PLAT183_p1m1_1p62GPa        
;
PROBLEM: Missing _cell_measurement_reflns_used Value ....     Please Do !  
RESPONSE: Merged data from 4 crystal specimens in the Diamond Anvil Cell with opening angle 39 deg. Unit cell parameters are given as arithmetic mean weighted by number of reflections.
;
_vrf_PLAT184_p1m1_1p62GPa        
;
PROBLEM: Missing _cell_measurement_theta_min Value ......     Please Do !  
RESPONSE: Merged data from 4 crystal specimens in the Diamond Anvil Cell with opening angle 39 deg. Unit cell parameters are given as arithmetic mean weighted by number of reflections.
;
_vrf_PLAT185_p1m1_1p62GPa        
;
PROBLEM: Missing _cell_measurement_theta_max Value ......     Please Do !  
RESPONSE: Merged data from 4 crystal specimens in the Diamond Anvil Cell with opening angle 39 deg. Unit cell parameters are given as arithmetic mean weighted by number of reflections.
;
_vrf_PLAT974_p1m1_1p62GPa        
;
PROBLEM: Check Calcd Negative Resid. Density on       Au1      -3.59 eA-3  
RESPONSE: Merged data from 4 crystal specimens in the Diamond Anvil Cell with opening angle 39 deg.
;
_vrf_PLAT029_p1m1_1p62GPa        
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.953 Why?  
RESPONSE: Merged data from 4 crystal specimens 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_0013a_2p66GPa
_database_code_depnum_ccdc_archive 'CCDC 2370914'
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 -0.0001 0.0005 '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 0.0016 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0342 0.0304 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -0.4672 3.5799 '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                   16.7535(5)
_cell_length_b                   9.80417(16)
_cell_length_c                   16.1656(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2655.27(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2977
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.2360
_cell_measurement_theta_min      1.5640
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.721
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85533
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.233
_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 Daphne-7575 as pressure medium.,Luminescent'
_exptl_crystal_pressure_history  
'Pressurized to 2.66 GPa and left to stabilize over ? hours.'
_exptl_crystal_size_max          0.002
_exptl_crystal_size_mid          0.0015
_exptl_crystal_size_min          0.001
_exptl_special_details           
;
High-pressure measurement at 2.66(5) GPa in a Merill-Basset Diamond Anvil Cell
with effective opening angle of 39 deg. and Daphne-7575 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  0.0385
_diffrn_reflns_av_unetI/netI     0.0760
_diffrn_reflns_Laue_measured_fraction_full 0.829
_diffrn_reflns_Laue_measured_fraction_max 0.548
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9397
_diffrn_reflns_point_group_measured_fraction_full 0.829
_diffrn_reflns_point_group_measured_fraction_max 0.548
_diffrn_reflns_theta_full        14.241
_diffrn_reflns_theta_max         21.585
_diffrn_reflns_theta_min         1.567
_diffrn_ambient_environment      'Diamond Anvil Cell filled with Daphne-7575'
_diffrn_ambient_pressure         2660000
_diffrn_ambient_temperature      293(2)
_diffrn_crystal_treatment        
'pressurized rapidly in Daphne-7575 as a hydrostatic medium'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 13.3333
_diffrn_measured_fraction_theta_full 0.829
_diffrn_measured_fraction_theta_max 0.548
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  39.00   0.50    1.00    --    0.00   0.00   0.00  156
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_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      0.0194649422
_diffrn_orient_matrix_UB_12      0.0219653616
_diffrn_orient_matrix_UB_13      0.0076488907
_diffrn_orient_matrix_UB_21      0.0146858658
_diffrn_orient_matrix_UB_22      -0.0314885259
_diffrn_orient_matrix_UB_23      -0.0068531406
_diffrn_orient_matrix_UB_31      0.0020781432
_diffrn_orient_matrix_UB_32      0.0165564194
_diffrn_orient_matrix_UB_33      -0.0231963224
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.410
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3242
_reflns_number_total             4402
_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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.196
_refine_diff_density_min         -1.288
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         4402
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0313
_refine_ls_restrained_S_all      0.922
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0896
_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.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B), C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C4(H4), C5(H5)
2.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     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 0.38412(2) 0.87476(2) 0.34427(2) 0.03007(6) Uani 1 1 d . . . . .
P1 P 0.37684(6) 1.06829(9) 0.26758(5) 0.02684(19) Uani 1 1 d . . . . .
O1 O 0.3360(2) 0.0577(3) 0.55534(18) 0.0426(7) Uani 1 1 d . . . . .
C6 C 0.3546(3) 0.1811(3) 0.5190(2) 0.0309(8) Uani 1 1 d . . . . .
C3 C 0.3768(2) 0.4385(3) 0.4507(2) 0.0303(8) Uani 1 1 d . . . . .
C10 C 0.3909(3) 1.0268(4) 0.1590(2) 0.0319(9) Uani 1 1 d . . . . .
H10A H 0.361532 1.092169 0.125812 0.038 Uiso 1 1 calc R U . . .
H10B H 0.447019 1.036356 0.145535 0.038 Uiso 1 1 calc R U . . .
C8 C 0.4411(3) 0.3585(3) 0.4749(2) 0.0300(8) Uani 1 1 d . . . . .
H8 H 0.492701 0.391494 0.468095 0.036 Uiso 1 1 calc R U . . .
C2 C 0.3872(2) 0.5748(4) 0.4195(2) 0.0318(8) Uani 1 1 d . . . . .
C12 C 0.2818(3) 1.1566(4) 0.2712(2) 0.0376(9) Uani 1 1 d . . . . .
H12A H 0.270588 1.184010 0.327664 0.045 Uiso 1 1 calc R U . . .
H12B H 0.284695 1.238343 0.237485 0.045 Uiso 1 1 calc R U . . .
C7 C 0.4296(3) 0.2307(3) 0.5090(2) 0.0322(8) Uani 1 1 d . . . . .
H7 H 0.473394 0.178626 0.524980 0.039 Uiso 1 1 calc R U . . .
C15 C 0.4374(3) 1.3313(3) 0.2475(3) 0.0434(10) Uani 1 1 d . . . . .
H15A H 0.424414 1.317561 0.190211 0.065 Uiso 1 1 calc R U . . .
H15B H 0.483928 1.387954 0.251672 0.065 Uiso 1 1 calc R U . . .
H15C H 0.393379 1.374942 0.274820 0.065 Uiso 1 1 calc R U . . .
C14 C 0.4537(3) 1.1946(3) 0.2880(2) 0.0342(8) Uani 1 1 d . . . . .
H14A H 0.458198 1.207640 0.347321 0.041 Uiso 1 1 calc R U . . .
H14B H 0.504534 1.160058 0.268224 0.041 Uiso 1 1 calc R U . . .
C4 C 0.2998(3) 0.3855(3) 0.4606(2) 0.0333(9) Uani 1 1 d . . . . .
H4 H 0.255987 0.437125 0.444136 0.040 Uiso 1 1 calc R U . . .
C1 C 0.3906(2) 0.6927(4) 0.3968(2) 0.0326(8) Uani 1 1 d . . . . .
C13 C 0.2157(3) 1.0668(4) 0.2402(3) 0.0482(11) Uani 1 1 d . . . . .
H13A H 0.222573 1.050924 0.182002 0.072 Uiso 1 1 calc R U . . .
H13B H 0.165273 1.110704 0.249554 0.072 Uiso 1 1 calc R U . . .
H13C H 0.216911 0.981316 0.269109 0.072 Uiso 1 1 calc R U . . .
C5 C 0.2879(3) 0.2582(4) 0.4944(2) 0.0350(8) Uani 1 1 d . . . . .
H5 H 0.236571 0.223660 0.500829 0.042 Uiso 1 1 calc R U . . .
C9 C 0.4006(3) -0.0371(4) 0.5622(3) 0.0436(11) Uani 1 1 d . . . . .
H9A H 0.421790 -0.055700 0.508200 0.065 Uiso 1 1 calc R U . . .
H9B H 0.381568 -0.120294 0.586507 0.065 Uiso 1 1 calc R U . . .
H9C H 0.441669 0.001158 0.596466 0.065 Uiso 1 1 calc R U . . .
C11 C 0.3639(3) 0.8839(3) 0.1358(3) 0.0357(9) Uani 1 1 d . . . . .
H11A H 0.375817 0.867305 0.078590 0.054 Uiso 1 1 calc R U . . .
H11B H 0.307469 0.875750 0.144625 0.054 Uiso 1 1 calc R U . . .
H11C H 0.391472 0.818476 0.169497 0.054 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 2.2698(9) . ?
Au1 C1 1.979(4) . ?
P1 C10 1.816(3) . ?
P1 C12 1.813(4) . ?
P1 C14 1.817(4) . ?
O1 C6 1.380(4) . ?
O1 C9 1.430(5) . ?
C6 C7 1.357(6) . ?
C6 C5 1.407(5) . ?
C3 C8 1.389(5) . ?
C3 C2 1.439(5) . ?
C3 C4 1.400(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.519(5) . ?
C8 H8 0.9300 . ?
C8 C7 1.382(4) . ?
C2 C1 1.214(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.502(6) . ?
C7 H7 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C14 1.518(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C4 H4 0.9300 . ?
C4 C5 1.377(5) . ?
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 172.29(12) . . ?
C10 P1 Au1 109.48(13) . . ?
C10 P1 C14 103.67(17) . . ?
C12 P1 Au1 115.40(14) . . ?
C12 P1 C10 104.58(19) . . ?
C12 P1 C14 106.92(18) . . ?
C14 P1 Au1 115.60(12) . . ?
C6 O1 C9 115.6(3) . . ?
O1 C6 C5 114.3(3) . . ?
C7 C6 O1 125.1(4) . . ?
C7 C6 C5 120.6(3) . . ?
C8 C3 C2 122.0(4) . . ?
C8 C3 C4 118.2(3) . . ?
C4 C3 C2 119.8(3) . . ?
P1 C10 H10A 108.8 . . ?
P1 C10 H10B 108.8 . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 P1 114.0(3) . . ?
C11 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
C3 C8 H8 119.4 . . ?
C7 C8 C3 121.1(4) . . ?
C7 C8 H8 119.4 . . ?
C1 C2 C3 174.7(4) . . ?
P1 C12 H12A 109.5 . . ?
P1 C12 H12B 109.5 . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 P1 110.9(3) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C6 C7 C8 120.1(4) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
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 113.3(3) . . ?
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(4) . . ?
C5 C4 H4 119.5 . . ?
C2 C1 Au1 170.2(3) . . ?
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 120.5 . . ?
C4 C5 C6 119.0(4) . . ?
C4 C5 H5 120.5 . . ?
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 . . ?
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 28.7(3) . . . . ?
Au1 P1 C12 C13 -60.1(3) . . . . ?
Au1 P1 C14 C15 -169.1(2) . . . . ?
O1 C6 C7 C8 -177.2(3) . . . . ?
O1 C6 C5 C4 177.3(3) . . . . ?
C3 C8 C7 C6 0.2(5) . . . . ?
C3 C4 C5 C6 0.0(5) . . . . ?
C10 P1 C12 C13 60.3(3) . . . . ?
C10 P1 C14 C15 71.1(3) . . . . ?
C8 C3 C4 C5 0.8(5) . . . . ?
C2 C3 C8 C7 176.4(3) . . . . ?
C2 C3 C4 C5 -176.6(3) . . . . ?
C12 P1 C10 C11 -95.5(3) . . . . ?
C12 P1 C14 C15 -39.1(3) . . . . ?
C7 C6 C5 C4 -0.6(5) . . . . ?
C14 P1 C10 C11 152.6(3) . . . . ?
C14 P1 C12 C13 169.8(3) . . . . ?
C4 C3 C8 C7 -0.9(5) . . . . ?
C5 C6 C7 C8 0.6(5) . . . . ?
C9 O1 C6 C7 -17.1(5) . . . . ?
C9 O1 C6 C5 165.0(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 . . . 1.00000000 0.00000000 0.00000000
omega rotation goniometer -1 . -0.00106000 0.00000000 0.00000000 1.00000000
kappa rotation goniometer -1 omega 0.00000000 -0.76604444 0.00000000 0.64278761
phi rotation goniometer -1 kappa . 0.00000000 0.00000000 1.00000000
theta rotation goniometer -1 . 0.00200000 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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.406
_oxdiff_exptl_absorpt_empirical_full_min 0.736

# start Validation Reply Form
_vrf_PLAT029_0013a_2p66GPa       
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.829 Why?  
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_0013_2p16GPa
_database_code_depnum_ccdc_archive 'CCDC 2370920'
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 -0.0001 0.0005 '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 0.0016 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0342 0.0304 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -0.4672 3.5799 '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                   16.8830(3)
_cell_length_b                   9.85238(17)
_cell_length_c                   16.2916(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2709.90(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3413
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.6380
_cell_measurement_theta_min      1.6010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.666
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30331
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.188
_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 Daphne-7575 as pressure medium.,Luminescent'
_exptl_crystal_pressure_history  
'Pressurized to 2.16 GPa and left to stabilize over ? hours.'
_exptl_crystal_size_max          0.004
_exptl_crystal_size_mid          0.0015
_exptl_crystal_size_min          0.001
_exptl_special_details           
;
High-pressure measurement at 2.16(5) GPa in a Merill-Basset Diamond Anvil Cell
with effective opening angle of 39 deg. and Daphne-7575 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  0.0373
_diffrn_reflns_av_unetI/netI     0.0794
_diffrn_reflns_Laue_measured_fraction_full 0.817
_diffrn_reflns_Laue_measured_fraction_max 0.507
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9605
_diffrn_reflns_point_group_measured_fraction_full 0.817
_diffrn_reflns_point_group_measured_fraction_max 0.507
_diffrn_reflns_theta_full        14.241
_diffrn_reflns_theta_max         21.788
_diffrn_reflns_theta_min         1.601
_diffrn_ambient_environment      'Diamond Anvil Cell filled with Daphne-7575'
_diffrn_ambient_pressure         2160000
_diffrn_ambient_temperature      293(2)
_diffrn_crystal_treatment        
'pressurized rapidly in Daphne-7575 as a hydrostatic medium'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 13.3333
_diffrn_measured_fraction_theta_full 0.817
_diffrn_measured_fraction_theta_max 0.507
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  39.00   0.50    1.00    --    0.00   0.00   0.00  156
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_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      -0.0161246212
_diffrn_orient_matrix_UB_12      0.0094255073
_diffrn_orient_matrix_UB_13      -0.0179195419
_diffrn_orient_matrix_UB_21      -0.0180232481
_diffrn_orient_matrix_UB_22      -0.0033540853
_diffrn_orient_matrix_UB_23      0.0167554270
_diffrn_orient_matrix_UB_31      0.0022560306
_diffrn_orient_matrix_UB_32      0.0404028956
_diffrn_orient_matrix_UB_33      0.0055705937
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.410
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3310
_reflns_number_total             4272
_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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.617
_refine_diff_density_min         -2.294
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         4272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.067
_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)+(0.0126P)²+4.1153P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1217
_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.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B), C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C4(H4), C5(H5)
2.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     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 0.38389(2) 0.87187(2) 0.34349(2) 0.03349(8) Uani 1 1 d . . . . .
P1 P 0.37639(7) 1.06486(12) 0.26718(9) 0.0302(2) Uani 1 1 d . . . . .
O1 O 0.3361(2) 0.0599(4) 0.5541(3) 0.0465(9) Uani 1 1 d . . . . .
C6 C 0.3543(3) 0.1813(5) 0.5192(3) 0.0333(9) Uani 1 1 d . . . . .
C3 C 0.3761(3) 0.4385(5) 0.4510(3) 0.0324(9) Uani 1 1 d . . . . .
C10 C 0.3912(3) 1.0248(6) 0.1588(3) 0.0356(10) Uani 1 1 d . . . . .
H10A H 0.362487 1.090515 0.125926 0.043 Uiso 1 1 calc R U . . .
H10B H 0.447031 1.034137 0.145953 0.043 Uiso 1 1 calc R U . . .
C8 C 0.4403(3) 0.3599(4) 0.4753(3) 0.0328(9) Uani 1 1 d . . . . .
H8 H 0.491334 0.393550 0.468766 0.039 Uiso 1 1 calc R U . . .
C2 C 0.3872(3) 0.5743(5) 0.4201(3) 0.0343(10) Uani 1 1 d . . . . .
C12 C 0.2817(3) 1.1512(5) 0.2715(4) 0.0410(11) Uani 1 1 d . . . . .
H12A H 0.270447 1.176527 0.327795 0.049 Uiso 1 1 calc R U . . .
H12B H 0.284455 1.233669 0.239076 0.049 Uiso 1 1 calc R U . . .
C7 C 0.4295(3) 0.2325(5) 0.5093(3) 0.0346(9) Uani 1 1 d . . . . .
H7 H 0.473089 0.181464 0.525374 0.042 Uiso 1 1 calc R U . . .
C15 C 0.4383(3) 1.3258(5) 0.2478(5) 0.0473(13) Uani 1 1 d . . . . .
H15A H 0.424486 1.311936 0.191261 0.071 Uiso 1 1 calc R U . . .
H15B H 0.485487 1.379833 0.251072 0.071 Uiso 1 1 calc R U . . .
H15C H 0.395735 1.371885 0.275270 0.071 Uiso 1 1 calc R U . . .
C14 C 0.4525(3) 1.1908(5) 0.2883(4) 0.0406(11) Uani 1 1 d . . . . .
H14A H 0.455807 1.204324 0.347155 0.049 Uiso 1 1 calc R U . . .
H14B H 0.503160 1.155684 0.269920 0.049 Uiso 1 1 calc R U . . .
C4 C 0.3005(3) 0.3858(5) 0.4605(4) 0.0380(11) Uani 1 1 d . . . . .
H4 H 0.256861 0.436930 0.444474 0.046 Uiso 1 1 calc R U . . .
C1 C 0.3903(3) 0.6902(6) 0.3962(4) 0.0372(10) Uani 1 1 d . . . . .
C13 C 0.2159(3) 1.0631(6) 0.2395(5) 0.0541(16) Uani 1 1 d . . . . .
H13A H 0.232227 1.020709 0.189269 0.081 Uiso 1 1 calc R U . . .
H13B H 0.169806 1.117827 0.229588 0.081 Uiso 1 1 calc R U . . .
H13C H 0.203490 0.994519 0.279390 0.081 Uiso 1 1 calc R U . . .
C5 C 0.2893(3) 0.2589(5) 0.4935(3) 0.0374(10) Uani 1 1 d . . . . .
H5 H 0.238325 0.224334 0.498776 0.045 Uiso 1 1 calc R U . . .
C9 C 0.3994(4) -0.0355(6) 0.5612(4) 0.0489(14) Uani 1 1 d . . . . .
H9A H 0.422753 -0.050109 0.508208 0.073 Uiso 1 1 calc R U . . .
H9B H 0.379176 -0.119903 0.581955 0.073 Uiso 1 1 calc R U . . .
H9C H 0.438710 -0.000781 0.598186 0.073 Uiso 1 1 calc R U . . .
C11 C 0.3641(4) 0.8821(5) 0.1346(4) 0.0395(11) Uani 1 1 d . . . . .
H11A H 0.368507 0.871341 0.076205 0.059 Uiso 1 1 calc R U . . .
H11B H 0.309983 0.869293 0.150902 0.059 Uiso 1 1 calc R U . . .
H11C H 0.396872 0.815983 0.161496 0.059 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 2.2753(13) . ?
Au1 C1 1.988(5) . ?
P1 C10 1.826(5) . ?
P1 C12 1.812(5) . ?
P1 C14 1.819(5) . ?
O1 C6 1.360(6) . ?
O1 C9 1.428(7) . ?
C6 C7 1.375(7) . ?
C6 C5 1.401(7) . ?
C3 C8 1.389(7) . ?
C3 C2 1.442(7) . ?
C3 C4 1.388(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.531(7) . ?
C8 H8 0.9300 . ?
C8 C7 1.383(6) . ?
C2 C1 1.207(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.503(8) . ?
C7 H7 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C14 1.504(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C4 H4 0.9300 . ?
C4 C5 1.373(7) . ?
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 172.44(18) . . ?
C10 P1 Au1 109.88(19) . . ?
C12 P1 Au1 114.9(2) . . ?
C12 P1 C10 105.0(3) . . ?
C12 P1 C14 107.2(3) . . ?
C14 P1 Au1 115.31(19) . . ?
C14 P1 C10 103.5(3) . . ?
C6 O1 C9 116.4(4) . . ?
O1 C6 C7 125.5(4) . . ?
O1 C6 C5 115.4(4) . . ?
C7 C6 C5 119.2(4) . . ?
C8 C3 C2 121.1(4) . . ?
C4 C3 C8 118.5(4) . . ?
C4 C3 C2 120.4(4) . . ?
P1 C10 H10A 108.8 . . ?
P1 C10 H10B 108.8 . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 P1 114.0(4) . . ?
C11 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
C3 C8 H8 119.4 . . ?
C7 C8 C3 121.1(4) . . ?
C7 C8 H8 119.4 . . ?
C1 C2 C3 174.7(5) . . ?
P1 C12 H12A 109.3 . . ?
P1 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 P1 111.6(4) . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C6 C7 C8 120.1(5) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
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 108.7 . . ?
P1 C14 H14B 108.7 . . ?
C15 C14 P1 114.1(4) . . ?
C15 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.7(4) . . ?
C5 C4 H4 119.6 . . ?
C2 C1 Au1 171.2(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 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.4(5) . . ?
C4 C5 H5 119.8 . . ?
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 . . ?
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 29.4(4) . . . . ?
Au1 P1 C12 C13 -61.2(5) . . . . ?
Au1 P1 C14 C15 -170.1(4) . . . . ?
O1 C6 C7 C8 -177.7(5) . . . . ?
O1 C6 C5 C4 177.2(5) . . . . ?
C3 C8 C7 C6 0.2(8) . . . . ?
C3 C4 C5 C6 1.0(9) . . . . ?
C10 P1 C12 C13 59.7(5) . . . . ?
C10 P1 C14 C15 69.8(5) . . . . ?
C8 C3 C4 C5 0.1(9) . . . . ?
C2 C3 C8 C7 176.4(5) . . . . ?
C2 C3 C4 C5 -177.0(6) . . . . ?
C12 P1 C10 C11 -94.7(4) . . . . ?
C12 P1 C14 C15 -40.9(5) . . . . ?
C7 C6 C5 C4 -1.5(8) . . . . ?
C14 P1 C10 C11 153.0(4) . . . . ?
C14 P1 C12 C13 169.3(5) . . . . ?
C4 C3 C8 C7 -0.7(8) . . . . ?
C5 C6 C7 C8 0.9(7) . . . . ?
C9 O1 C6 C7 -17.2(8) . . . . ?
C9 O1 C6 C5 164.2(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 . . . 1.00000000 0.00000000 0.00000000
omega rotation goniometer -1 . -0.00106000 0.00000000 0.00000000 1.00000000
kappa rotation goniometer -1 omega 0.00000000 -0.76604444 0.00000000 0.64278761
phi rotation goniometer -1 kappa . 0.00000000 0.00000000 1.00000000
theta rotation goniometer -1 . 0.00200000 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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.628
_oxdiff_exptl_absorpt_empirical_full_min 0.595

# start Validation Reply Form
_vrf_PLAT029_0013_2p16GPa        
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.817 Why?  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 39 deg.
;
_vrf_PLAT972_0013_2p16GPa        
;
PROBLEM: Check Calcd Resid. Dens.  0.82Ang From Au1            -2.60 eA-3  
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_0015_2p66GPa
_database_code_depnum_ccdc_archive 'CCDC 2370915'
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 -0.0001 0.0005 '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 0.0016 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0342 0.0304 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -0.4672 3.5799 '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                   16.7442(3)
_cell_length_b                   9.80349(10)
_cell_length_c                   16.1545(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2651.79(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3624
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.3370
_cell_measurement_theta_min      1.8450
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.725
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17556
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.236
_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 Daphne-7575 as pressure medium.,Luminescent'
_exptl_crystal_pressure_history  
'Pressurized to 2.66 GPa and left to stabilize over ? hours.'
_exptl_crystal_size_max          0.0025
_exptl_crystal_size_mid          0.002
_exptl_crystal_size_min          0.0015
_exptl_special_details           
;
High-pressure measurement at 2.66(5) GPa in a Merill-Basset Diamond Anvil Cell
with effective opening angle of 38 deg. and Daphne-7575 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  0.0474
_diffrn_reflns_av_unetI/netI     0.0917
_diffrn_reflns_Laue_measured_fraction_full 0.608
_diffrn_reflns_Laue_measured_fraction_max 0.389
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9105
_diffrn_reflns_point_group_measured_fraction_full 0.608
_diffrn_reflns_point_group_measured_fraction_max 0.389
_diffrn_reflns_theta_full        14.241
_diffrn_reflns_theta_max         21.734
_diffrn_reflns_theta_min         1.567
_diffrn_ambient_environment      'Diamond Anvil Cell filled with Daphne-7575'
_diffrn_ambient_pressure         2660000
_diffrn_ambient_temperature      293(2)
_diffrn_crystal_treatment        
'pressurized rapidly in Daphne-7575 as a hydrostatic medium'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 13.3333
_diffrn_measured_fraction_theta_full 0.608
_diffrn_measured_fraction_theta_max 0.389
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  39.00   0.50    1.00    --    0.00   0.00   0.00  156
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_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      0.0115550991
_diffrn_orient_matrix_UB_12      0.0032596288
_diffrn_orient_matrix_UB_13      0.0223021709
_diffrn_orient_matrix_UB_21      -0.0007980488
_diffrn_orient_matrix_UB_22      -0.0415566831
_diffrn_orient_matrix_UB_23      0.0026756889
_diffrn_orient_matrix_UB_31      0.0215645004
_diffrn_orient_matrix_UB_32      -0.0032785993
_diffrn_orient_matrix_UB_33      -0.0118438908
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.410
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2525
_reflns_number_total             3181
_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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         2.831
_refine_diff_density_min         -2.362
_refine_diff_density_rms         0.215
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         3181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.130
_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)+(0.0233P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1256
_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.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B), C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C4(H4), C5(H5)
2.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     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 0.38405(2) 0.87486(2) 0.34428(2) 0.02762(13) Uani 1 1 d . . . . .
P1 P 0.37692(6) 1.06834(8) 0.26723(11) 0.0254(4) Uani 1 1 d . . . . .
O1 O 0.3361(2) 0.0585(2) 0.5558(3) 0.0390(14) Uani 1 1 d . . . . .
C6 C 0.3542(3) 0.1802(3) 0.5201(4) 0.0259(13) Uani 1 1 d . . . . .
C3 C 0.3765(3) 0.4383(3) 0.4522(4) 0.0277(14) Uani 1 1 d . . . . .
C10 C 0.3906(3) 1.0265(4) 0.1602(4) 0.034(2) Uani 1 1 d . . . . .
H10A H 0.361602 1.092281 0.126955 0.040 Uiso 1 1 calc R U . . .
H10B H 0.446798 1.035386 0.146842 0.040 Uiso 1 1 calc R U . . .
C8 C 0.4410(3) 0.3586(3) 0.4753(4) 0.0252(14) Uani 1 1 d . . . . .
H8 H 0.492535 0.391785 0.468043 0.030 Uiso 1 1 calc R U . . .
C2 C 0.3882(2) 0.5745(5) 0.4187(5) 0.0315(17) Uani 1 1 d . . . . .
C12 C 0.2814(3) 1.1568(3) 0.2713(5) 0.0351(17) Uani 1 1 d . . . . .
H12A H 0.269861 1.182675 0.327964 0.042 Uiso 1 1 calc R U . . .
H12B H 0.284302 1.239302 0.238296 0.042 Uiso 1 1 calc R U . . .
C7 C 0.4299(3) 0.2301(3) 0.5091(4) 0.0313(15) Uani 1 1 d . . . . .
H7 H 0.473807 0.177757 0.524393 0.038 Uiso 1 1 calc R U . . .
C15 C 0.4377(3) 1.3314(3) 0.2472(5) 0.041(2) Uani 1 1 d . . . . .
H15A H 0.433819 1.319419 0.188345 0.062 Uiso 1 1 calc R U . . .
H15B H 0.480537 1.393085 0.259576 0.062 Uiso 1 1 calc R U . . .
H15C H 0.388413 1.368086 0.267906 0.062 Uiso 1 1 calc R U . . .
C14 C 0.4538(3) 1.1943(3) 0.2880(4) 0.0314(15) Uani 1 1 d . . . . .
H14A H 0.458071 1.207441 0.347334 0.038 Uiso 1 1 calc R U . . .
H14B H 0.504704 1.159693 0.268386 0.038 Uiso 1 1 calc R U . . .
C4 C 0.2999(3) 0.3859(3) 0.4602(5) 0.0304(16) Uani 1 1 d . . . . .
H4 H 0.256453 0.437294 0.442445 0.036 Uiso 1 1 calc R U . . .
C1 C 0.3912(2) 0.6913(4) 0.3969(5) 0.0315(16) Uani 1 1 d . . . . .
C13 C 0.2156(3) 1.0677(4) 0.2391(6) 0.045(2) Uani 1 1 d . . . . .
H13A H 0.228922 1.036224 0.184599 0.068 Uiso 1 1 calc R U . . .
H13B H 0.166754 1.118925 0.237004 0.068 Uiso 1 1 calc R U . . .
H13C H 0.208841 0.990761 0.275279 0.068 Uiso 1 1 calc R U . . .
C5 C 0.2875(3) 0.2586(4) 0.4940(5) 0.0347(17) Uani 1 1 d . . . . .
H5 H 0.235933 0.224477 0.499738 0.042 Uiso 1 1 calc R U . . .
C9 C 0.4001(3) -0.0374(4) 0.5626(5) 0.042(2) Uani 1 1 d . . . . .
H9A H 0.422717 -0.053394 0.508903 0.063 Uiso 1 1 calc R U . . .
H9B H 0.380081 -0.121648 0.584723 0.063 Uiso 1 1 calc R U . . .
H9C H 0.440395 -0.001582 0.598864 0.063 Uiso 1 1 calc R U . . .
C11 C 0.3630(4) 0.8831(3) 0.1360(5) 0.0307(14) Uani 1 1 d . . . . .
H11A H 0.377604 0.865290 0.079598 0.046 Uiso 1 1 calc R U . . .
H11B H 0.306073 0.876878 0.141814 0.046 Uiso 1 1 calc R U . . .
H11C H 0.388085 0.817265 0.171521 0.046 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 2.2719(12) . ?
Au1 C1 1.994(5) . ?
P1 C10 1.791(7) . ?
P1 C12 1.821(4) . ?
P1 C14 1.816(4) . ?
O1 C6 1.359(5) . ?
O1 C9 1.429(5) . ?
C6 C7 1.371(6) . ?
C6 C5 1.420(6) . ?
C3 C8 1.385(6) . ?
C3 C2 1.454(7) . ?
C3 C4 1.387(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.530(6) . ?
C8 H8 0.9300 . ?
C8 C7 1.385(6) . ?
C2 C1 1.199(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.499(7) . ?
C7 H7 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C14 1.520(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C4 H4 0.9300 . ?
C4 C5 1.378(6) . ?
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 172.0(2) . . ?
C10 P1 Au1 109.30(14) . . ?
C10 P1 C12 104.8(3) . . ?
C10 P1 C14 104.1(3) . . ?
C12 P1 Au1 115.09(19) . . ?
C14 P1 Au1 115.43(19) . . ?
C14 P1 C12 107.03(19) . . ?
C6 O1 C9 116.4(4) . . ?
O1 C6 C7 125.0(4) . . ?
O1 C6 C5 115.3(4) . . ?
C7 C6 C5 119.7(4) . . ?
C8 C3 C2 120.9(4) . . ?
C8 C3 C4 119.2(4) . . ?
C4 C3 C2 119.9(4) . . ?
P1 C10 H10A 108.6 . . ?
P1 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 P1 114.8(5) . . ?
C11 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
C3 C8 H8 119.5 . . ?
C3 C8 C7 121.0(4) . . ?
C7 C8 H8 119.5 . . ?
C1 C2 C3 172.6(6) . . ?
P1 C12 H12A 109.5 . . ?
P1 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 P1 110.9(3) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C6 C7 C8 120.0(4) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
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 113.2(4) . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(4) . . ?
C5 C4 H4 119.6 . . ?
C2 C1 Au1 169.9(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 . . ?
C6 C5 H5 120.4 . . ?
C4 C5 C6 119.3(4) . . ?
C4 C5 H5 120.4 . . ?
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 . . ?
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 29.0(4) . . . . ?
Au1 P1 C12 C13 -61.1(6) . . . . ?
Au1 P1 C14 C15 -169.1(4) . . . . ?
O1 C6 C7 C8 -177.0(6) . . . . ?
O1 C6 C5 C4 177.4(6) . . . . ?
C3 C8 C7 C6 0.1(10) . . . . ?
C3 C4 C5 C6 -0.7(10) . . . . ?
C10 P1 C12 C13 59.0(6) . . . . ?
C10 P1 C14 C15 71.1(5) . . . . ?
C8 C3 C4 C5 2.9(11) . . . . ?
C2 C3 C8 C7 178.5(6) . . . . ?
C2 C3 C4 C5 -178.1(7) . . . . ?
C12 P1 C10 C11 -94.9(4) . . . . ?
C12 P1 C14 C15 -39.6(6) . . . . ?
C7 C6 C5 C4 -1.9(9) . . . . ?
C14 P1 C10 C11 152.9(4) . . . . ?
C14 P1 C12 C13 169.2(5) . . . . ?
C4 C3 C8 C7 -2.6(10) . . . . ?
C5 C6 C7 C8 2.2(9) . . . . ?
C9 O1 C6 C7 -16.7(9) . . . . ?
C9 O1 C6 C5 164.0(6) . . . . ?

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 . . . 1.00000000 0.00000000 0.00000000
omega rotation goniometer -1 . -0.00106000 0.00000000 0.00000000 1.00000000
kappa rotation goniometer -1 omega 0.00000000 -0.76604444 0.00000000 0.64278761
phi rotation goniometer -1 kappa . 0.00000000 0.00000000 1.00000000
theta rotation goniometer -1 . 0.00200000 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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.628
_oxdiff_exptl_absorpt_empirical_full_min 0.677

# start Validation Reply Form
_vrf_PLAT029_0015_2p66GPa        
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.608 Why?  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 38 deg.
;
_vrf_PLAT911_0015_2p66GPa        
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        932 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_0016_2p66GPa
_database_code_depnum_ccdc_archive 'CCDC 2370918'
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 P O Au'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 '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 0.0016 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0342 0.0304 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -0.4672 3.5799 '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                   16.7395(3)
_cell_length_b                   9.79915(17)
_cell_length_c                   16.1723(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2652.79(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3529
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.3180
_cell_measurement_theta_min      1.6100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.724
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63310
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.235
_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 Daphne-7575 as pressure medium.,Luminescent'
_exptl_crystal_pressure_history  
'Pressurized to 2.66 GPa and left to stabilize over ? hours.'
_exptl_crystal_size_max          0.004
_exptl_crystal_size_mid          0.0015
_exptl_crystal_size_min          0.001
_exptl_special_details           
;
High-pressure measurement at 2.66(5) GPa in a Merill-Basset Diamond Anvil Cell
with effective opening angle of 38 deg. and Daphne-7575 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  0.0445
_diffrn_reflns_av_unetI/netI     0.1103
_diffrn_reflns_Laue_measured_fraction_full 0.806
_diffrn_reflns_Laue_measured_fraction_max 0.499
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9292
_diffrn_reflns_point_group_measured_fraction_full 0.806
_diffrn_reflns_point_group_measured_fraction_max 0.499
_diffrn_reflns_theta_full        14.241
_diffrn_reflns_theta_max         21.638
_diffrn_reflns_theta_min         1.613
_diffrn_ambient_environment      'Diamond Anvil Cell filled with Daphne-7575'
_diffrn_ambient_pressure         2660000
_diffrn_ambient_temperature      293(2)
_diffrn_crystal_treatment        
'pressurized rapidly in Daphne-7575 as a hydrostatic medium'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 13.3333
_diffrn_measured_fraction_theta_full 0.806
_diffrn_measured_fraction_theta_max 0.499
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  39.00   0.50    1.00    --    0.00   0.00   0.00  156
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_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      -0.0161612595
_diffrn_orient_matrix_UB_12      0.0095547012
_diffrn_orient_matrix_UB_13      -0.0181711074
_diffrn_orient_matrix_UB_21      -0.0179518282
_diffrn_orient_matrix_UB_22      0.0006229788
_diffrn_orient_matrix_UB_23      0.0172288574
_diffrn_orient_matrix_UB_31      0.0040720927
_diffrn_orient_matrix_UB_32      0.0407141161
_diffrn_orient_matrix_UB_33      0.0040048036
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.410
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3243
_reflns_number_total             4033
_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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         2.859
_refine_diff_density_min         -2.323
_refine_diff_density_rms         0.190
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         4033
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      1.043
_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)+1.1830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1340
_refine_ls_wR_factor_ref         0.1417
_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.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B), C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C4(H4), C5(H5)
2.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     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 0.38410(2) 0.87484(2) 0.34419(2) 0.03049(10) Uani 1 1 d . . . . .
P1 P 0.37691(6) 1.06818(11) 0.26755(8) 0.0278(2) Uani 1 1 d . . . . .
O1 O 0.3361(2) 0.0580(3) 0.5553(3) 0.0424(8) Uani 1 1 d . . . . .
C6 C 0.3543(3) 0.1810(4) 0.5198(3) 0.0310(8) Uani 1 1 d . . . . .
C3 C 0.3766(3) 0.4393(5) 0.4504(3) 0.0296(8) Uani 1 1 d . . . . .
C10 C 0.3902(3) 1.0262(6) 0.1593(3) 0.0310(10) Uani 1 1 d . . . . .
H10A H 0.360224 1.091002 0.126256 0.037 Uiso 1 1 calc R U . . .
H10B H 0.446192 1.036492 0.145316 0.037 Uiso 1 1 calc R U . . .
C8 C 0.4417(3) 0.3584(4) 0.4751(3) 0.0316(9) Uani 1 1 d . . . . .
H8 H 0.493421 0.391006 0.468312 0.038 Uiso 1 1 calc R U . . .
C2 C 0.3873(2) 0.5749(6) 0.4180(3) 0.0334(10) Uani 1 1 d . . . . .
C12 C 0.2814(3) 1.1560(5) 0.2717(4) 0.0385(10) Uani 1 1 d . . . . .
H12A H 0.269916 1.181565 0.328442 0.046 Uiso 1 1 calc R U . . .
H12B H 0.284298 1.238827 0.239048 0.046 Uiso 1 1 calc R U . . .
C7 C 0.4297(3) 0.2308(4) 0.5094(3) 0.0326(9) Uani 1 1 d . . . . .
H7 H 0.473392 0.178495 0.525483 0.039 Uiso 1 1 calc R U . . .
C15 C 0.4378(3) 1.3314(4) 0.2479(4) 0.0436(12) Uani 1 1 d . . . . .
H15A H 0.425248 1.318878 0.190469 0.065 Uiso 1 1 calc R U . . .
H15B H 0.484466 1.387878 0.252851 0.065 Uiso 1 1 calc R U . . .
H15C H 0.393674 1.374679 0.275235 0.065 Uiso 1 1 calc R U . . .
C14 C 0.4537(3) 1.1949(5) 0.2872(3) 0.0357(9) Uani 1 1 d . . . . .
H14A H 0.458724 1.207342 0.346489 0.043 Uiso 1 1 calc R U . . .
H14B H 0.504324 1.160349 0.266894 0.043 Uiso 1 1 calc R U . . .
C4 C 0.2998(3) 0.3852(4) 0.4608(3) 0.0330(9) Uani 1 1 d . . . . .
H4 H 0.255826 0.436769 0.444790 0.040 Uiso 1 1 calc R U . . .
C1 C 0.3907(3) 0.6899(5) 0.3971(3) 0.0330(9) Uani 1 1 d . . . . .
C13 C 0.2151(3) 1.0676(5) 0.2395(4) 0.0471(12) Uani 1 1 d . . . . .
H13A H 0.225356 1.044865 0.182763 0.071 Uiso 1 1 calc R U . . .
H13B H 0.165348 1.115933 0.243461 0.071 Uiso 1 1 calc R U . . .
H13C H 0.212153 0.985451 0.271722 0.071 Uiso 1 1 calc R U . . .
C5 C 0.2880(3) 0.2574(5) 0.4940(3) 0.0367(10) Uani 1 1 d . . . . .
H5 H 0.236616 0.222199 0.499214 0.044 Uiso 1 1 calc R U . . .
C9 C 0.4000(4) -0.0377(5) 0.5615(4) 0.0477(13) Uani 1 1 d . . . . .
H9A H 0.427197 -0.043507 0.509317 0.072 Uiso 1 1 calc R U . . .
H9B H 0.379033 -0.125666 0.575897 0.072 Uiso 1 1 calc R U . . .
H9C H 0.436830 -0.008214 0.603337 0.072 Uiso 1 1 calc R U . . .
C11 C 0.3639(4) 0.8837(4) 0.1365(4) 0.0360(10) Uani 1 1 d . . . . .
H11A H 0.377170 0.866026 0.079713 0.054 Uiso 1 1 calc R U . . .
H11B H 0.307236 0.875557 0.143926 0.054 Uiso 1 1 calc R U . . .
H11C H 0.390713 0.818773 0.171256 0.054 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 2.2672(12) . ?
Au1 C1 2.007(5) . ?
P1 C10 1.812(5) . ?
P1 C12 1.817(5) . ?
P1 C14 1.815(4) . ?
O1 C6 1.369(5) . ?
O1 C9 1.425(6) . ?
C6 C7 1.363(7) . ?
C6 C5 1.404(7) . ?
C3 C8 1.405(6) . ?
C3 C2 1.440(7) . ?
C3 C4 1.400(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.510(7) . ?
C8 H8 0.9300 . ?
C8 C7 1.382(6) . ?
C2 C1 1.178(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.501(7) . ?
C7 H7 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C14 1.505(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C4 H4 0.9300 . ?
C4 C5 1.377(6) . ?
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 172.09(17) . . ?
C10 P1 Au1 109.38(18) . . ?
C10 P1 C12 104.6(2) . . ?
C10 P1 C14 103.8(2) . . ?
C12 P1 Au1 114.96(18) . . ?
C14 P1 Au1 115.98(16) . . ?
C14 P1 C12 107.0(2) . . ?
C6 O1 C9 116.2(4) . . ?
O1 C6 C7 124.9(4) . . ?
O1 C6 C5 114.7(4) . . ?
C7 C6 C5 120.3(4) . . ?
C8 C3 C2 121.9(4) . . ?
C8 C3 C4 117.6(4) . . ?
C4 C3 C2 120.4(4) . . ?
P1 C10 H10A 108.7 . . ?
P1 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 P1 114.3(4) . . ?
C11 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
C3 C8 H8 119.6 . . ?
C3 C8 C7 120.8(4) . . ?
C7 C8 H8 119.6 . . ?
C1 C2 C3 173.5(5) . . ?
P1 C12 H12A 109.4 . . ?
P1 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 P1 111.4(3) . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C6 C7 C8 120.5(4) . . ?
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 108.7 . . ?
P1 C14 H14B 108.7 . . ?
C15 C14 P1 114.2(4) . . ?
C15 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.6(4) . . ?
C5 C4 H4 119.2 . . ?
C2 C1 Au1 169.6(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 . . ?
C6 C5 H5 120.4 . . ?
C4 C5 C6 119.1(4) . . ?
C4 C5 H5 120.4 . . ?
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 . . ?
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 27.9(4) . . . . ?
Au1 P1 C12 C13 -61.2(5) . . . . ?
Au1 P1 C14 C15 -168.6(3) . . . . ?
O1 C6 C7 C8 -178.0(5) . . . . ?
O1 C6 C5 C4 177.3(5) . . . . ?
C3 C8 C7 C6 0.1(7) . . . . ?
C3 C4 C5 C6 1.5(8) . . . . ?
C10 P1 C12 C13 58.8(5) . . . . ?
C10 P1 C14 C15 71.4(4) . . . . ?
C8 C3 C4 C5 0.1(7) . . . . ?
C2 C3 C8 C7 177.2(5) . . . . ?
C2 C3 C4 C5 -178.0(5) . . . . ?
C12 P1 C10 C11 -95.7(4) . . . . ?
C12 P1 C14 C15 -38.8(5) . . . . ?
C7 C6 C5 C4 -2.3(7) . . . . ?
C14 P1 C10 C11 152.3(4) . . . . ?
C14 P1 C12 C13 168.4(4) . . . . ?
C4 C3 C8 C7 -0.9(7) . . . . ?
C5 C6 C7 C8 1.6(7) . . . . ?
C9 O1 C6 C7 -17.1(7) . . . . ?
C9 O1 C6 C5 163.3(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 . . . 1.00000000 0.00000000 0.00000000
omega rotation goniometer -1 . -0.00106000 0.00000000 0.00000000 1.00000000
kappa rotation goniometer -1 omega 0.00000000 -0.76604444 0.00000000 0.64278761
phi rotation goniometer -1 kappa . 0.00000000 0.00000000 1.00000000
theta rotation goniometer -1 . 0.00200000 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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.411
_oxdiff_exptl_absorpt_empirical_full_min 0.729

# start Validation Reply Form
_vrf_PLAT029_0016_2p66GPa        
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.806 Why?  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 38 deg.
;
_vrf_PLAT911_0016_2p66GPa        
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        462 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 
# 
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# Please retain this information to preserve the provenance of 
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data_0010_2p16GPa
_database_code_depnum_ccdc_archive 'CCDC 2370917'
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 -0.0001 0.0005 '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 0.0016 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0342 0.0304 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -0.4672 3.5799 '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                   16.8614(15)
_cell_length_b                   9.8359(4)
_cell_length_c                   16.3043(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2704.0(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1692
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.2100
_cell_measurement_theta_min      1.8340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.672
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27354
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.192
_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 Daphne-7575 as pressure medium.,Luminescent'
_exptl_crystal_pressure_history  
'Pressurized to 2.16 GPa and left to stabilize over ? hours.'
_exptl_crystal_size_max          0.002
_exptl_crystal_size_mid          0.0015
_exptl_crystal_size_min          0.001
_exptl_special_details           
;
High-pressure measurement at 2.16(5) GPa in a Merill-Basset Diamond Anvil Cell
with effective opening angle of 39 deg. and Daphne-7575 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  0.1302
_diffrn_reflns_av_unetI/netI     0.2521
_diffrn_reflns_Laue_measured_fraction_full 0.823
_diffrn_reflns_Laue_measured_fraction_max 0.536
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9095
_diffrn_reflns_point_group_measured_fraction_full 0.823
_diffrn_reflns_point_group_measured_fraction_max 0.536
_diffrn_reflns_theta_full        14.241
_diffrn_reflns_theta_max         21.703
_diffrn_reflns_theta_min         1.559
_diffrn_ambient_environment      'Diamond Anvil Cell filled with Daphne-7575'
_diffrn_ambient_pressure         2160000
_diffrn_ambient_temperature      293(2)
_diffrn_crystal_treatment        
'pressurized rapidly in Daphne-7575 as a hydrostatic medium'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 13.3333
_diffrn_measured_fraction_theta_full 0.823
_diffrn_measured_fraction_theta_max 0.536
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  39.00   0.50    1.00    --    0.00   0.00   0.00  156
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_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      0.0194154734
_diffrn_orient_matrix_UB_12      -0.0196827703
_diffrn_orient_matrix_UB_13      -0.0094615094
_diffrn_orient_matrix_UB_21      0.0135962643
_diffrn_orient_matrix_UB_22      0.0338631290
_diffrn_orient_matrix_UB_23      0.0040973511
_diffrn_orient_matrix_UB_31      0.0055703933
_diffrn_orient_matrix_UB_32      -0.0142172611
_diffrn_orient_matrix_UB_33      0.0229091662
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.410
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2208
_reflns_number_total             4454
_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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         3.142
_refine_diff_density_min         -3.500
_refine_diff_density_rms         0.302
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         4454
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1884
_refine_ls_R_factor_gt           0.1214
_refine_ls_restrained_S_all      1.045
_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)+18.1786P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3105
_refine_ls_wR_factor_ref         0.3593
_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.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B), C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C4(H4), C5(H5)
2.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     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 0.38335(6) 0.87156(6) 0.34338(4) 0.0506(3) Uani 1 1 d . . . . .
P1 P 0.3761(3) 1.0648(4) 0.2671(3) 0.0433(11) Uani 1 1 d . . . . .
O1 O 0.3345(11) 0.0581(12) 0.5550(10) 0.065(4) Uani 1 1 d . . . . .
C6 C 0.3577(12) 0.1796(14) 0.5192(11) 0.042(4) Uani 1 1 d . . . . .
C3 C 0.3756(14) 0.4362(15) 0.4515(11) 0.052(5) Uani 1 1 d . . . . .
C10 C 0.3926(17) 1.0240(17) 0.1607(13) 0.067(8) Uani 1 1 d . . . . .
H10A H 0.359701 1.083010 0.127253 0.080 Uiso 1 1 calc R U . . .
H10B H 0.447471 1.043299 0.147324 0.080 Uiso 1 1 calc R U . . .
C8 C 0.4390(15) 0.3594(13) 0.4761(11) 0.048(5) Uani 1 1 d . . . . .
H8 H 0.489603 0.395442 0.470041 0.058 Uiso 1 1 calc R U . . .
C2 C 0.3883(15) 0.575(2) 0.4214(13) 0.059(6) Uani 1 1 d . . . . .
C12 C 0.2820(18) 1.1530(15) 0.2720(15) 0.073(8) Uani 1 1 d . . . . .
H12A H 0.271246 1.179593 0.328205 0.088 Uiso 1 1 calc R U . . .
H12B H 0.284441 1.234697 0.238815 0.088 Uiso 1 1 calc R U . . .
C7 C 0.4314(12) 0.2302(13) 0.5097(11) 0.045(4) Uani 1 1 d . . . . .
H7 H 0.475745 0.180182 0.525184 0.053 Uiso 1 1 calc R U . . .
C15 C 0.4372(18) 1.3263(16) 0.2497(16) 0.071(7) Uani 1 1 d . . . . .
H15A H 0.430151 1.315149 0.191615 0.106 Uiso 1 1 calc R U . . .
H15B H 0.482352 1.383358 0.259714 0.106 Uiso 1 1 calc R U . . .
H15C H 0.390681 1.367716 0.272690 0.106 Uiso 1 1 calc R U . . .
C14 C 0.4500(14) 1.1926(15) 0.2879(11) 0.048(4) Uani 1 1 d . . . . .
H14A H 0.453087 1.205280 0.346793 0.057 Uiso 1 1 calc R U . . .
H14B H 0.501011 1.158284 0.269777 0.057 Uiso 1 1 calc R U . . .
C4 C 0.2997(15) 0.3857(14) 0.4605(14) 0.056(6) Uani 1 1 d . . . . .
H4 H 0.256083 0.437526 0.444790 0.068 Uiso 1 1 calc R U . . .
C1 C 0.3928(14) 0.6872(19) 0.3959(14) 0.057(5) Uani 1 1 d . . . . .
C13 C 0.2152(13) 1.0609(18) 0.2408(15) 0.062(6) Uani 1 1 d . . . . .
H13A H 0.229180 1.025324 0.187934 0.093 Uiso 1 1 calc R U . . .
H13B H 0.167096 1.112597 0.236417 0.093 Uiso 1 1 calc R U . . .
H13C H 0.207493 0.987187 0.278557 0.093 Uiso 1 1 calc R U . . .
C5 C 0.2891(13) 0.2549(17) 0.4937(12) 0.053(5) Uani 1 1 d . . . . .
H5 H 0.238580 0.217905 0.499029 0.064 Uiso 1 1 calc R U . . .
C9 C 0.3977(14) -0.0313(16) 0.5647(15) 0.056(6) Uani 1 1 d . . . . .
H9A H 0.418582 -0.055313 0.511873 0.085 Uiso 1 1 calc R U . . .
H9B H 0.379781 -0.111890 0.592309 0.085 Uiso 1 1 calc R U . . .
H9C H 0.438502 0.011465 0.596713 0.085 Uiso 1 1 calc R U . . .
C11 C 0.375(2) 0.8805(16) 0.1384(19) 0.099(14) Uani 1 1 d . . . . .
H11A H 0.406713 0.854951 0.091807 0.149 Uiso 1 1 calc R U . . .
H11B H 0.320019 0.871520 0.125076 0.149 Uiso 1 1 calc R U . . .
H11C H 0.387774 0.822389 0.183870 0.149 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 2.011(17) . ?
P1 C10 1.80(2) . ?
P1 C12 1.81(3) . ?
P1 C14 1.803(18) . ?
O1 C6 1.39(2) . ?
O1 C9 1.39(3) . ?
C6 C7 1.35(3) . ?
C6 C5 1.43(3) . ?
C3 C8 1.37(3) . ?
C3 C2 1.47(3) . ?
C3 C4 1.38(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.49(3) . ?
C8 H8 0.9300 . ?
C8 C7 1.390(19) . ?
C2 C1 1.18(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.53(3) . ?
C7 H7 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C14 1.47(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C4 H4 0.9300 . ?
C4 C5 1.41(2) . ?
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 171.9(7) . . ?
C10 P1 Au1 109.4(5) . . ?
C10 P1 C12 106.5(12) . . ?
C10 P1 C14 103.3(10) . . ?
C12 P1 Au1 115.0(8) . . ?
C14 P1 Au1 116.3(6) . . ?
C14 P1 C12 105.3(10) . . ?
C6 O1 C9 112.2(17) . . ?
O1 C6 C5 109.9(17) . . ?
C7 C6 O1 128.8(16) . . ?
C7 C6 C5 121.3(15) . . ?
C8 C3 C2 120(2) . . ?
C8 C3 C4 119.6(15) . . ?
C4 C3 C2 120.3(18) . . ?
P1 C10 H10A 108.6 . . ?
P1 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 P1 114.6(15) . . ?
C11 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
C3 C8 H8 118.4 . . ?
C3 C8 C7 123(2) . . ?
C7 C8 H8 118.4 . . ?
C1 C2 C3 175(2) . . ?
P1 C12 H12A 109.6 . . ?
P1 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 P1 110.3(11) . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C6 C7 C8 117.9(17) . . ?
C6 C7 H7 121.1 . . ?
C8 C7 H7 121.1 . . ?
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 108.2 . . ?
P1 C14 H14B 108.2 . . ?
C15 C14 P1 116.2(16) . . ?
C15 C14 H14A 108.2 . . ?
C15 C14 H14B 108.2 . . ?
H14A C14 H14B 107.4 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.1(18) . . ?
C5 C4 H4 120.4 . . ?
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 H5 120.6 . . ?
C4 C5 C6 118.8(19) . . ?
C4 C5 H5 120.6 . . ?
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 . . ?
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(3) . . . . ?
Au1 P1 C12 C13 -60.4(18) . . . . ?
Au1 P1 C14 C15 -169.4(14) . . . . ?
O1 C6 C7 C8 -176.1(18) . . . . ?
O1 C6 C5 C4 176.0(17) . . . . ?
C3 C8 C7 C6 -1(3) . . . . ?
C3 C4 C5 C6 2(3) . . . . ?
C10 P1 C12 C13 61.0(18) . . . . ?
C10 P1 C14 C15 70.8(18) . . . . ?
C8 C3 C4 C5 -1(3) . . . . ?
C2 C3 C8 C7 176.2(17) . . . . ?
C2 C3 C4 C5 -176.6(17) . . . . ?
C12 P1 C10 C11 -102(2) . . . . ?
C12 P1 C14 C15 -41(2) . . . . ?
C7 C6 C5 C4 -2(3) . . . . ?
C14 P1 C10 C11 148(2) . . . . ?
C14 P1 C12 C13 170.2(15) . . . . ?
C4 C3 C8 C7 1(3) . . . . ?
C5 C6 C7 C8 2(3) . . . . ?
C9 O1 C6 C7 -15(3) . . . . ?
C9 O1 C6 C5 167.0(17) . . . . ?

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 . . . 1.00000000 0.00000000 0.00000000
omega rotation goniometer -1 . -0.00106000 0.00000000 0.00000000 1.00000000
kappa rotation goniometer -1 omega 0.00000000 -0.76604444 0.00000000 0.64278761
phi rotation goniometer -1 kappa . 0.00000000 0.00000000 1.00000000
theta rotation goniometer -1 . 0.00200000 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 1.961
_oxdiff_exptl_absorpt_empirical_full_min 0.402

# start Validation Reply Form
_vrf_PLAT029_0010_2p16GPa        
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.823 Why?  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 39 deg.
;
_vrf_PLAT342_0010_2p16GPa        
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02727 Ang.  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 39 deg.
;
_vrf_PLAT972_0010_2p16GPa        
;
PROBLEM: Check Calcd Resid. Dens.  0.79Ang From Au1            -4.17 eA-3  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 39 deg.
;
_vrf_PLAT084_0010_2p16GPa        
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.36 Report
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 39 deg.
;
_vrf_PLAT971_0010_2p16GPa        
;
PROBLEM: Check Calcd Resid. Dens.  0.91Ang From Au1             3.01 eA-3  
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_p4m1_2p66GPa
_database_code_depnum_ccdc_archive 'CCDC 2370942'
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          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 '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 0.0016 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0342 0.0304 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -0.4672 3.5799 '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                   16.7395(3)
_cell_length_b                   9.79915(17)
_cell_length_c                   16.1723(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2652.79(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.724
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear violet'
_exptl_crystal_density_diffrn    2.235
_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 Daphne-7575 as pressure medium.,Luminescent'
_exptl_crystal_pressure_history  
'Pressurized to 2.66 GPa and left to stabilize over ? hours.'
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
High-pressure measurement at 2.66(5) GPa in a Merill-Basset Diamond Anvil Cell
with effective opening angle of 38 deg. and Daphne-7575 used as a pressure medium.
Pressure determined by monitoring the shift of the ruby R1-fluorescence line.
;
_exptl_sortav_scale_factor_max   1.302
_exptl_sortav_scale_factor_min   0.805
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.717
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number_extinctions 1689
_diffrn_reflns_number_rejects    52
_diffrn_reflns_rejects_percent   0.145
_diffrn_reflns_number_accepted   35885
_diffrn_reflns_number            37626
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.717
_diffrn_reflns_reduction_process 
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        14.241
_diffrn_reflns_theta_max         21.733
_diffrn_reflns_theta_min         1.567
_diffrn_ambient_environment      'Diamond Anvil Cell filled with Daphne-7575'
_diffrn_ambient_pressure         2660000
_diffrn_ambient_temperature      293(2)
_diffrn_crystal_treatment        
'pressurized rapidly in Daphne-7575 as a hydrostatic medium'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.717
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 
'Diamond Anvil Cell, effective opening angle 38 deg.'
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.410
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5301
_reflns_number_total             5873
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         1.620
_refine_diff_density_min         -2.557
_refine_diff_density_rms         0.204
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.255
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         5873
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.255
_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)+2.9019P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1135
_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.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B), C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C4(H4), C5(H5)
2.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     ?
_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 0.38412(2) 0.87478(2) 0.34422(2) 0.02996(7) Uani 1 1 d . . . . .
P1 P 0.37680(6) 1.06826(9) 0.26753(6) 0.02607(19) Uani 1 1 d . . . . .
O1 O 0.3361(2) 0.0581(3) 0.5553(2) 0.0416(7) Uani 1 1 d . . . . .
C6 C 0.3541(3) 0.1807(4) 0.5194(2) 0.0298(7) Uani 1 1 d . . . . .
C3 C 0.3762(3) 0.4385(4) 0.4504(3) 0.0301(8) Uani 1 1 d . . . . .
C10 C 0.3905(3) 1.0265(4) 0.1588(2) 0.0313(9) Uani 1 1 d . . . . .
H10A H 0.360820 1.091892 0.125842 0.038 Uiso 1 1 calc R U . . .
H10B H 0.446578 1.036901 0.145149 0.038 Uiso 1 1 calc R U . . .
C8 C 0.4413(3) 0.3585(3) 0.4749(3) 0.0307(8) Uani 1 1 d . . . . .
H8 H 0.492967 0.391688 0.468035 0.037 Uiso 1 1 calc R U . . .
C2 C 0.3876(2) 0.5746(4) 0.4196(3) 0.0316(8) Uani 1 1 d . . . . .
C12 C 0.2819(3) 1.1567(4) 0.2718(3) 0.0372(9) Uani 1 1 d . . . . .
H12A H 0.270745 1.183236 0.328404 0.045 Uiso 1 1 calc R U . . .
H12B H 0.284799 1.238996 0.238560 0.045 Uiso 1 1 calc R U . . .
C7 C 0.4299(3) 0.2303(3) 0.5092(3) 0.0313(8) Uani 1 1 d . . . . .
H7 H 0.473598 0.178134 0.525374 0.038 Uiso 1 1 calc R U . . .
C15 C 0.4375(3) 1.3314(4) 0.2475(3) 0.0417(10) Uani 1 1 d . . . . .
H15A H 0.421357 1.317569 0.191158 0.063 Uiso 1 1 calc R U . . .
H15B H 0.485082 1.386076 0.248802 0.063 Uiso 1 1 calc R U . . .
H15C H 0.395637 1.377360 0.277038 0.063 Uiso 1 1 calc R U . . .
C14 C 0.4539(3) 1.1947(4) 0.2877(3) 0.0339(8) Uani 1 1 d . . . . .
H14A H 0.458620 1.207634 0.346975 0.041 Uiso 1 1 calc R U . . .
H14B H 0.504647 1.160218 0.267662 0.041 Uiso 1 1 calc R U . . .
C4 C 0.2997(3) 0.3859(4) 0.4607(3) 0.0332(8) Uani 1 1 d . . . . .
H4 H 0.255787 0.437648 0.444512 0.040 Uiso 1 1 calc R U . . .
C1 C 0.3910(2) 0.6917(4) 0.3971(3) 0.0326(8) Uani 1 1 d . . . . .
C13 C 0.2153(3) 1.0669(5) 0.2402(4) 0.0470(11) Uani 1 1 d . . . . .
H13A H 0.224511 1.045924 0.182973 0.071 Uiso 1 1 calc R U . . .
H13B H 0.165286 1.113878 0.245768 0.071 Uiso 1 1 calc R U . . .
H13C H 0.213853 0.983932 0.271651 0.071 Uiso 1 1 calc R U . . .
C5 C 0.2878(3) 0.2579(4) 0.4946(3) 0.0339(8) Uani 1 1 d . . . . .
H5 H 0.236404 0.223493 0.500912 0.041 Uiso 1 1 calc R U . . .
C9 C 0.4002(3) -0.0369(4) 0.5623(3) 0.0441(11) Uani 1 1 d . . . . .
H9A H 0.424916 -0.049078 0.509267 0.066 Uiso 1 1 calc R U . . .
H9B H 0.380030 -0.122850 0.581654 0.066 Uiso 1 1 calc R U . . .
H9C H 0.439003 -0.002694 0.600886 0.066 Uiso 1 1 calc R U . . .
C11 C 0.3642(3) 0.8837(4) 0.1344(3) 0.0352(9) Uani 1 1 d . . . . .
H11A H 0.375942 0.868577 0.077038 0.053 Uiso 1 1 calc R U . . .
H11B H 0.307789 0.874301 0.143432 0.053 Uiso 1 1 calc R U . . .
H11C H 0.392295 0.817819 0.167394 0.053 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 2.2689(9) . ?
Au1 C1 1.991(4) . ?
P1 C10 1.820(4) . ?
P1 C12 1.811(4) . ?
P1 C14 1.819(4) . ?
O1 C6 1.368(5) . ?
O1 C9 1.426(6) . ?
C6 C7 1.368(6) . ?
C6 C5 1.402(6) . ?
C3 C8 1.400(6) . ?
C3 C2 1.436(5) . ?
C3 C4 1.391(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.519(6) . ?
C8 H8 0.9300 . ?
C8 C7 1.387(5) . ?
C2 C1 1.204(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.509(6) . ?
C7 H7 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C14 1.514(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C4 H4 0.9300 . ?
C4 C5 1.383(5) . ?
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 172.32(14) . . ?
C10 P1 Au1 109.48(14) . . ?
C10 P1 C12 104.8(2) . . ?
C10 P1 C14 103.7(2) . . ?
C12 P1 Au1 115.25(15) . . ?
C14 P1 Au1 115.66(14) . . ?
C14 P1 C12 106.82(19) . . ?
C6 O1 C9 116.2(4) . . ?
O1 C6 C7 124.5(4) . . ?
O1 C6 C5 114.9(4) . . ?
C7 C6 C5 120.5(3) . . ?
C8 C3 C2 121.0(4) . . ?
C8 C3 C4 118.4(3) . . ?
C4 C3 C2 120.5(4) . . ?
P1 C10 H10A 108.5 . . ?
P1 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
C11 C10 P1 114.9(3) . . ?
C11 C10 H10A 108.5 . . ?
C11 C10 H10B 108.5 . . ?
C3 C8 H8 119.6 . . ?
C3 C8 C7 120.9(4) . . ?
C7 C8 H8 119.6 . . ?
C1 C2 C3 174.2(4) . . ?
P1 C12 H12A 109.5 . . ?
P1 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 P1 110.8(3) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C6 C7 C8 119.9(4) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
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 113.4(3) . . ?
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(4) . . ?
C5 C4 H4 119.5 . . ?
C2 C1 Au1 170.1(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 . . ?
C6 C5 H5 120.4 . . ?
C4 C5 C6 119.3(4) . . ?
C4 C5 H5 120.4 . . ?
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 . . ?
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 28.3(4) . . . . ?
Au1 P1 C12 C13 -60.7(4) . . . . ?
Au1 P1 C14 C15 -168.9(3) . . . . ?
O1 C6 C7 C8 -177.5(4) . . . . ?
O1 C6 C5 C4 177.4(4) . . . . ?
C3 C8 C7 C6 0.1(6) . . . . ?
C3 C4 C5 C6 0.4(6) . . . . ?
C10 P1 C12 C13 59.7(4) . . . . ?
C10 P1 C14 C15 71.2(4) . . . . ?
C8 C3 C4 C5 0.3(7) . . . . ?
C2 C3 C8 C7 176.1(4) . . . . ?
C2 C3 C4 C5 -176.4(4) . . . . ?
C12 P1 C10 C11 -95.9(4) . . . . ?
C12 P1 C14 C15 -39.2(4) . . . . ?
C7 C6 C5 C4 -0.8(6) . . . . ?
C14 P1 C10 C11 152.3(4) . . . . ?
C14 P1 C12 C13 169.3(3) . . . . ?
C4 C3 C8 C7 -0.5(6) . . . . ?
C5 C6 C7 C8 0.6(6) . . . . ?
C9 O1 C6 C7 -16.9(6) . . . . ?
C9 O1 C6 C5 164.9(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT183_p4m1_2p66GPa        
;
PROBLEM: Missing _cell_measurement_reflns_used Value ....     Please Do !  
RESPONSE: Merged data from 4 crystal specimens in the Diamond Anvil Cell with opening angle 38 deg. Unit cell parameters are given as arithmetic mean weighted by number of reflections.
;
_vrf_PLAT184_p4m1_2p66GPa        
;
PROBLEM: Missing _cell_measurement_theta_min Value ......     Please Do !  
RESPONSE: Merged data from 4 crystal specimens in the Diamond Anvil Cell with opening angle 38 deg. Unit cell parameters are given as arithmetic mean weighted by number of reflections.
;
_vrf_PLAT185_p4m1_2p66GPa        
;
PROBLEM: Missing _cell_measurement_theta_max Value ......     Please Do !  
RESPONSE: Merged data from 4 crystal specimens in the Diamond Anvil Cell with opening angle 38 deg. Unit cell parameters are given as arithmetic mean weighted by number of reflections.
;
_vrf_PLAT029_p4m1_2p66GPa        
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.955 Why?  
RESPONSE: Merged data from 4 crystal specimens in the Diamond Anvil Cell with opening angle 38 deg.
;
_vrf_PLAT972_p4m1_2p66GPa        
;
PROBLEM: Check Calcd Resid. Dens.  1.40Ang From Au1            -2.63 eA-3  
RESPONSE: Merged data from 4 crystal specimens 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_p5m1_3p30GPa
_database_code_depnum_ccdc_archive 'CCDC 2370940'
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_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 -0.0001 0.0005 '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 0.0016 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0342 0.0304 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -0.4672 3.5799 '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                   16.5856(7)
_cell_length_b                   9.7494(2)
_cell_length_c                   16.0285(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2591.80(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.788
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear violet'
_exptl_crystal_density_diffrn    2.287
_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 Daphne-7575 as pressure medium.,Luminescent'
_exptl_crystal_pressure_history  
'Pressurized to 3.30 GPa and left to stabilize over ? hours.'
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
High-pressure measurement at 3.30(5) GPa in a Merill-Basset Diamond Anvil Cell
with effective opening angle of 38 deg. and Daphne-7575 used as a pressure medium.
Pressure determined by monitoring the shift of the ruby R1-fluorescence line.
;
_exptl_sortav_scale_factor_max   1.932
_exptl_sortav_scale_factor_min   0.396
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 0.930
_diffrn_reflns_Laue_measured_fraction_max 0.675
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number_extinctions 1084
_diffrn_reflns_number_rejects    5
_diffrn_reflns_rejects_percent   0.019
_diffrn_reflns_number_accepted   27015
_diffrn_reflns_number            28104
_diffrn_reflns_point_group_measured_fraction_full 0.930
_diffrn_reflns_point_group_measured_fraction_max 0.675
_diffrn_reflns_reduction_process 
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        14.241
_diffrn_reflns_theta_max         21.765
_diffrn_reflns_theta_min         1.579
_diffrn_ambient_environment      'Diamond Anvil Cell filled with Daphne-7575'
_diffrn_ambient_pressure         3300000
_diffrn_ambient_temperature      293(2)
_diffrn_crystal_treatment        
'pressurized rapidly in Daphne-7575 as a hydrostatic medium'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.675
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 
'Diamond Anvil Cell, effective opening angle 38 deg.'
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.410
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4553
_reflns_number_total             5415
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         3.071
_refine_diff_density_min         -1.499
_refine_diff_density_rms         0.232
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         5415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.191
_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)+(0.0425P)²+0.3387P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.1039
_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.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B), C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C4(H4), C5(H5)
2.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     ?
_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 0.38433(2) 0.87840(2) 0.34513(2) 0.02705(6) Uani 1 1 d . . . . .
P1 P 0.37731(5) 1.07286(7) 0.26785(6) 0.02358(16) Uani 1 1 d . . . . .
O1 O 0.33598(17) 0.0568(2) 0.5571(2) 0.0381(6) Uani 1 1 d . . . . .
C6 C 0.3533(2) 0.1795(3) 0.5199(2) 0.0266(6) Uani 1 1 d . . . . .
C3 C 0.37632(19) 0.4389(3) 0.4499(2) 0.0266(6) Uani 1 1 d . . . . .
C10 C 0.3906(2) 1.0300(3) 0.1584(2) 0.0275(7) Uani 1 1 d . . . . .
H10A H 0.360826 1.095686 0.124985 0.033 Uiso 1 1 calc R U . . .
H10B H 0.447238 1.039538 0.144369 0.033 Uiso 1 1 calc R U . . .
C8 C 0.44227(19) 0.3582(3) 0.4747(2) 0.0259(6) Uani 1 1 d . . . . .
H8 H 0.494405 0.391343 0.467714 0.031 Uiso 1 1 calc R U . . .
C2 C 0.38745(19) 0.5753(3) 0.4190(3) 0.0284(6) Uani 1 1 d . . . . .
C12 C 0.2816(2) 1.1626(3) 0.2721(3) 0.0343(7) Uani 1 1 d . . . . .
H12A H 0.270062 1.188683 0.329258 0.041 Uiso 1 1 calc R U . . .
H12B H 0.284708 1.245486 0.238813 0.041 Uiso 1 1 calc R U . . .
C7 C 0.4304(2) 0.2294(3) 0.5094(2) 0.0283(6) Uani 1 1 d . . . . .
H7 H 0.474481 0.176769 0.525685 0.034 Uiso 1 1 calc R U . . .
C15 C 0.4379(2) 1.3366(3) 0.2481(3) 0.0359(8) Uani 1 1 d . . . . .
H15A H 0.417117 1.322909 0.192794 0.054 Uiso 1 1 calc R U . . .
H15B H 0.486383 1.390327 0.245208 0.054 Uiso 1 1 calc R U . . .
H15C H 0.398581 1.383978 0.281215 0.054 Uiso 1 1 calc R U . . .
C14 C 0.4564(2) 1.1989(3) 0.2874(2) 0.0300(6) Uani 1 1 d . . . . .
H14A H 0.462841 1.210745 0.347117 0.036 Uiso 1 1 calc R U . . .
H14B H 0.507040 1.164745 0.265281 0.036 Uiso 1 1 calc R U . . .
C4 C 0.2989(2) 0.3856(3) 0.4609(3) 0.0304(7) Uani 1 1 d . . . . .
H4 H 0.254457 0.437536 0.444847 0.036 Uiso 1 1 calc R U . . .
C1 C 0.39124(19) 0.6934(3) 0.3969(3) 0.0303(7) Uani 1 1 d . . . . .
C13 C 0.2151(2) 1.0723(4) 0.2396(3) 0.0434(10) Uani 1 1 d . . . . .
H13A H 0.225993 1.048483 0.182588 0.065 Uiso 1 1 calc R U . . .
H13B H 0.164738 1.120520 0.242824 0.065 Uiso 1 1 calc R U . . .
H13C H 0.212152 0.990343 0.272644 0.065 Uiso 1 1 calc R U . . .
C5 C 0.2870(2) 0.2577(3) 0.4950(3) 0.0317(7) Uani 1 1 d . . . . .
H5 H 0.235054 0.223490 0.501413 0.038 Uiso 1 1 calc R U . . .
C9 C 0.4001(3) -0.0386(3) 0.5626(3) 0.0402(9) Uani 1 1 d . . . . .
H9A H 0.426313 -0.045819 0.509430 0.060 Uiso 1 1 calc R U . . .
H9B H 0.379169 -0.126688 0.578471 0.060 Uiso 1 1 calc R U . . .
H9C H 0.438173 -0.008123 0.603715 0.060 Uiso 1 1 calc R U . . .
C11 C 0.3630(3) 0.8850(3) 0.1347(3) 0.0334(7) Uani 1 1 d . . . . .
H11A H 0.377729 0.866483 0.077848 0.050 Uiso 1 1 calc R U . . .
H11B H 0.305578 0.878443 0.140609 0.050 Uiso 1 1 calc R U . . .
H11C H 0.388558 0.819448 0.170702 0.050 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 2.2677(8) . ?
Au1 C1 1.988(3) . ?
P1 C10 1.817(4) . ?
P1 C12 1.813(3) . ?
P1 C14 1.825(3) . ?
O1 C6 1.367(4) . ?
O1 C9 1.415(5) . ?
C6 C7 1.380(4) . ?
C6 C5 1.396(5) . ?
C3 C8 1.405(4) . ?
C3 C2 1.430(4) . ?
C3 C4 1.397(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.533(5) . ?
C8 H8 0.9300 . ?
C8 C7 1.387(4) . ?
C2 C1 1.207(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.504(5) . ?
C7 H7 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C14 1.515(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C4 H4 0.9300 . ?
C4 C5 1.375(4) . ?
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 171.54(12) . . ?
C10 P1 Au1 109.21(11) . . ?
C10 P1 C14 103.48(17) . . ?
C12 P1 Au1 115.32(13) . . ?
C12 P1 C10 104.69(18) . . ?
C12 P1 C14 107.34(14) . . ?
C14 P1 Au1 115.62(12) . . ?
C6 O1 C9 116.4(3) . . ?
O1 C6 C7 123.8(3) . . ?
O1 C6 C5 116.0(3) . . ?
C7 C6 C5 120.2(3) . . ?
C8 C3 C2 121.2(3) . . ?
C4 C3 C8 118.1(3) . . ?
C4 C3 C2 120.5(3) . . ?
P1 C10 H10A 108.6 . . ?
P1 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 P1 114.5(3) . . ?
C11 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
C3 C8 H8 119.6 . . ?
C7 C8 C3 120.7(3) . . ?
C7 C8 H8 119.6 . . ?
C1 C2 C3 174.5(4) . . ?
P1 C12 H12A 109.6 . . ?
P1 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 P1 110.3(2) . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C6 C7 C8 120.0(3) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
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 109.1 . . ?
P1 C14 H14B 109.1 . . ?
C15 C14 P1 112.3(2) . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.3(3) . . ?
C5 C4 H4 119.4 . . ?
C2 C1 Au1 170.2(3) . . ?
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 120.1 . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 H5 120.1 . . ?
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 . . ?
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 28.3(3) . . . . ?
Au1 P1 C12 C13 -61.0(4) . . . . ?
Au1 P1 C14 C15 -167.6(2) . . . . ?
O1 C6 C7 C8 -176.8(4) . . . . ?
O1 C6 C5 C4 176.7(4) . . . . ?
C3 C8 C7 C6 0.1(5) . . . . ?
C3 C4 C5 C6 0.5(6) . . . . ?
C10 P1 C12 C13 59.0(4) . . . . ?
C10 P1 C14 C15 73.1(3) . . . . ?
C8 C3 C4 C5 0.0(6) . . . . ?
C2 C3 C8 C7 175.9(4) . . . . ?
C2 C3 C4 C5 -176.2(4) . . . . ?
C12 P1 C10 C11 -95.7(3) . . . . ?
C12 P1 C14 C15 -37.3(3) . . . . ?
C7 C6 C5 C4 -0.8(5) . . . . ?
C14 P1 C10 C11 152.0(3) . . . . ?
C14 P1 C12 C13 168.5(3) . . . . ?
C4 C3 C8 C7 -0.3(5) . . . . ?
C5 C6 C7 C8 0.5(5) . . . . ?
C9 O1 C6 C7 -18.8(5) . . . . ?
C9 O1 C6 C5 163.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT029_p5m1_3p30GPa        
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.930 Why?  
RESPONSE: Merged data from 3 crystal specimens in the Diamond Anvil Cell with opening angle 38 deg.
;
_vrf_PLAT183_p5m1_3p30GPa        
;
PROBLEM: Missing _cell_measurement_reflns_used Value ....     Please Do !  
RESPONSE: Merged data from 3 crystal specimens in the Diamond Anvil Cell with opening angle 38 deg. Unit cell parameters are given as arithmetic mean weighted by number of reflections.
;
_vrf_PLAT184_p5m1_3p30GPa        
;
PROBLEM: Missing _cell_measurement_theta_min Value ......     Please Do !  
RESPONSE: Merged data from 3 crystal specimens in the Diamond Anvil Cell with opening angle 38 deg. Unit cell parameters are given as arithmetic mean weighted by number of reflections.
;
_vrf_PLAT185_p5m1_3p30GPa        
;
PROBLEM: Missing _cell_measurement_theta_max Value ......     Please Do !  
RESPONSE: Merged data from 3 crystal specimens in the Diamond Anvil Cell with opening angle 38 deg. Unit cell parameters are given as arithmetic mean weighted by number of reflections.
;
_vrf_PLAT971_p5m1_3p30GPa        
;
PROBLEM: Check Calcd Resid. Dens.  0.65Ang From Au1             3.74 eA-3  
RESPONSE: Merged data from 3 crystal specimens 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_0019_3p30GPa
_database_code_depnum_ccdc_archive 'CCDC 2370938'
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 -0.0001 0.0005 '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 0.0016 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0342 0.0304 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -0.4672 3.5799 '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                   16.5789(3)
_cell_length_b                   9.75229(9)
_cell_length_c                   16.0089(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2588.35(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4040
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.6660
_cell_measurement_theta_min      1.8590
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.792
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79465
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.290
_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 Daphne-7575 as pressure medium.,Luminescent'
_exptl_crystal_pressure_history  
'Pressurized to 3.30 GPa and left to stabilize over ? hours.'
_exptl_crystal_size_max          0.0025
_exptl_crystal_size_mid          0.002
_exptl_crystal_size_min          0.0015
_exptl_special_details           
;
High-pressure measurement at 3.30(5) GPa in a Merill-Basset Diamond Anvil Cell
with effective opening angle of 38 deg. and Daphne-7575 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  0.0321
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.622
_diffrn_reflns_Laue_measured_fraction_max 0.405
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8771
_diffrn_reflns_point_group_measured_fraction_full 0.622
_diffrn_reflns_point_group_measured_fraction_max 0.405
_diffrn_reflns_theta_full        14.241
_diffrn_reflns_theta_max         21.699
_diffrn_reflns_theta_min         1.578
_diffrn_ambient_environment      'Diamond Anvil Cell filled with Daphne-7575'
_diffrn_ambient_pressure         3300000
_diffrn_ambient_temperature      293(2)
_diffrn_crystal_treatment        
'pressurized rapidly in Daphne-7575 as a hydrostatic medium'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 13.3333
_diffrn_measured_fraction_theta_full 0.622
_diffrn_measured_fraction_theta_max 0.405
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  39.00   0.50    1.00    --    0.00   0.00   0.00  156
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_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      -0.0121328290
_diffrn_orient_matrix_UB_12      0.0038577742
_diffrn_orient_matrix_UB_13      -0.0221935258
_diffrn_orient_matrix_UB_21      0.0010265596
_diffrn_orient_matrix_UB_22      -0.0416611305
_diffrn_orient_matrix_UB_23      -0.0032799743
_diffrn_orient_matrix_UB_31      -0.0215196770
_diffrn_orient_matrix_UB_32      -0.0041430559
_diffrn_orient_matrix_UB_33      0.0123599203
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.410
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2818
_reflns_number_total             3220
_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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         3220
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0234
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0213P)²+0.8571P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0645
_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.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B), C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C4(H4), C5(H5)
2.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     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 0.38423(2) 0.87845(2) 0.34522(2) 0.02372(6) Uani 1 1 d . . . . .
P1 P 0.37740(4) 1.07284(5) 0.26787(6) 0.02085(17) Uani 1 1 d . . . . .
O1 O 0.33588(13) 0.05703(17) 0.5575(2) 0.0357(7) Uani 1 1 d . . . . .
C6 C 0.35353(16) 0.1797(2) 0.5203(2) 0.0232(6) Uani 1 1 d . . . . .
C3 C 0.37658(15) 0.4386(2) 0.4505(2) 0.0227(7) Uani 1 1 d . . . . .
C10 C 0.39026(16) 1.0300(3) 0.1585(2) 0.0259(8) Uani 1 1 d . . . . .
H10A H 0.360131 1.095202 0.125022 0.031 Uiso 1 1 calc R U . . .
H10B H 0.446809 1.039445 0.144052 0.031 Uiso 1 1 calc R U . . .
C8 C 0.44216(16) 0.3580(2) 0.4747(2) 0.0240(7) Uani 1 1 d . . . . .
H8 H 0.494325 0.390974 0.467547 0.029 Uiso 1 1 calc R U . . .
C2 C 0.38774(15) 0.5751(3) 0.4191(3) 0.0267(7) Uani 1 1 d . . . . .
C12 C 0.28156(16) 1.1623(2) 0.2718(3) 0.0306(8) Uani 1 1 d . . . . .
H12A H 0.269920 1.188693 0.328962 0.037 Uiso 1 1 calc R U . . .
H12B H 0.284628 1.244997 0.238317 0.037 Uiso 1 1 calc R U . . .
C7 C 0.43034(16) 0.2294(2) 0.5094(2) 0.0264(7) Uani 1 1 d . . . . .
H7 H 0.474476 0.176680 0.525290 0.032 Uiso 1 1 calc R U . . .
C15 C 0.43816(17) 1.3366(2) 0.2479(3) 0.0326(9) Uani 1 1 d . . . . .
H15A H 0.423670 1.323947 0.190346 0.049 Uiso 1 1 calc R U . . .
H15B H 0.485057 1.394029 0.251380 0.049 Uiso 1 1 calc R U . . .
H15C H 0.394242 1.379171 0.277115 0.049 Uiso 1 1 calc R U . . .
C14 C 0.45635(16) 1.1985(2) 0.2871(2) 0.0254(7) Uani 1 1 d . . . . .
H14A H 0.462879 1.210131 0.346920 0.031 Uiso 1 1 calc R U . . .
H14B H 0.506884 1.164092 0.264904 0.031 Uiso 1 1 calc R U . . .
C4 C 0.29891(17) 0.3859(2) 0.4609(3) 0.0267(8) Uani 1 1 d . . . . .
H4 H 0.254664 0.438096 0.444696 0.032 Uiso 1 1 calc R U . . .
C1 C 0.39099(15) 0.6936(2) 0.3968(3) 0.0268(7) Uani 1 1 d . . . . .
C13 C 0.21522(18) 1.0722(3) 0.2395(3) 0.0375(10) Uani 1 1 d . . . . .
H13A H 0.224168 1.053314 0.181392 0.056 Uiso 1 1 calc R U . . .
H13B H 0.164366 1.118020 0.246200 0.056 Uiso 1 1 calc R U . . .
H13C H 0.214636 0.987718 0.270246 0.056 Uiso 1 1 calc R U . . .
C5 C 0.28682(17) 0.2578(2) 0.4949(2) 0.0276(7) Uani 1 1 d . . . . .
H5 H 0.234835 0.223371 0.500915 0.033 Uiso 1 1 calc R U . . .
C9 C 0.4004(2) -0.0390(3) 0.5629(3) 0.0384(10) Uani 1 1 d . . . . .
H9A H 0.426752 -0.045807 0.509693 0.058 Uiso 1 1 calc R U . . .
H9B H 0.379485 -0.127109 0.578543 0.058 Uiso 1 1 calc R U . . .
H9C H 0.438441 -0.008698 0.604202 0.058 Uiso 1 1 calc R U . . .
C11 C 0.3625(2) 0.8848(2) 0.1363(3) 0.0302(8) Uani 1 1 d . . . . .
H11A H 0.376038 0.865400 0.079209 0.045 Uiso 1 1 calc R U . . .
H11B H 0.305147 0.878052 0.143552 0.045 Uiso 1 1 calc R U . . .
H11C H 0.388865 0.819966 0.172197 0.045 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 2.2672(7) . ?
Au1 C1 1.986(3) . ?
P1 C10 1.812(4) . ?
P1 C12 1.814(3) . ?
P1 C14 1.819(2) . ?
O1 C6 1.368(3) . ?
O1 C9 1.424(3) . ?
C6 C7 1.374(4) . ?
C6 C5 1.404(4) . ?
C3 C8 1.397(4) . ?
C3 C2 1.435(4) . ?
C3 C4 1.397(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.531(3) . ?
C8 H8 0.9300 . ?
C8 C7 1.385(3) . ?
C2 C1 1.210(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.499(4) . ?
C7 H7 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C14 1.516(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C4 H4 0.9300 . ?
C4 C5 1.377(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 171.46(12) . . ?
C10 P1 Au1 109.22(9) . . ?
C10 P1 C12 104.32(16) . . ?
C10 P1 C14 103.54(15) . . ?
C12 P1 Au1 115.27(11) . . ?
C12 P1 C14 107.49(11) . . ?
C14 P1 Au1 115.76(11) . . ?
C6 O1 C9 116.2(2) . . ?
O1 C6 C7 124.2(2) . . ?
O1 C6 C5 115.6(2) . . ?
C7 C6 C5 120.1(2) . . ?
C8 C3 C2 121.3(2) . . ?
C4 C3 C8 118.5(2) . . ?
C4 C3 C2 120.2(2) . . ?
P1 C10 H10A 108.8 . . ?
P1 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 P1 113.7(3) . . ?
C11 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
C3 C8 H8 119.6 . . ?
C7 C8 C3 120.7(2) . . ?
C7 C8 H8 119.6 . . ?
C1 C2 C3 174.0(3) . . ?
P1 C12 H12A 109.6 . . ?
P1 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 P1 110.43(18) . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C6 C7 C8 120.1(2) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
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 109.1 . . ?
P1 C14 H14B 109.1 . . ?
C15 C14 P1 112.6(2) . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.0(2) . . ?
C5 C4 H4 119.5 . . ?
C2 C1 Au1 170.6(3) . . ?
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 120.3 . . ?
C4 C5 C6 119.5(2) . . ?
C4 C5 H5 120.3 . . ?
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 . . ?
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 27.9(2) . . . . ?
Au1 P1 C12 C13 -60.8(3) . . . . ?
Au1 P1 C14 C15 -167.5(2) . . . . ?
O1 C6 C7 C8 -176.8(3) . . . . ?
O1 C6 C5 C4 176.6(3) . . . . ?
C3 C8 C7 C6 0.0(6) . . . . ?
C3 C4 C5 C6 0.8(6) . . . . ?
C10 P1 C12 C13 59.0(3) . . . . ?
C10 P1 C14 C15 73.0(3) . . . . ?
C8 C3 C4 C5 0.5(6) . . . . ?
C2 C3 C8 C7 176.3(4) . . . . ?
C2 C3 C4 C5 -176.7(4) . . . . ?
C12 P1 C10 C11 -95.8(2) . . . . ?
C12 P1 C14 C15 -37.0(3) . . . . ?
C7 C6 C5 C4 -1.6(5) . . . . ?
C14 P1 C10 C11 151.8(2) . . . . ?
C14 P1 C12 C13 168.5(3) . . . . ?
C4 C3 C8 C7 -0.9(6) . . . . ?
C5 C6 C7 C8 1.3(5) . . . . ?
C9 O1 C6 C7 -18.4(5) . . . . ?
C9 O1 C6 C5 163.5(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 . . . 1.00000000 0.00000000 0.00000000
omega rotation goniometer -1 . -0.00106000 0.00000000 0.00000000 1.00000000
kappa rotation goniometer -1 omega 0.00000000 -0.76604444 0.00000000 0.64278761
phi rotation goniometer -1 kappa . 0.00000000 0.00000000 1.00000000
theta rotation goniometer -1 . 0.00200000 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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.541
_oxdiff_exptl_absorpt_empirical_full_min 0.782

# start Validation Reply Form
_vrf_PLAT029_0019_3p30GPa        
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.622 Why?  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 38 deg.
;
_vrf_PLAT911_0019_3p30GPa        
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        878 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_p3m2_2p16GPa
_database_code_depnum_ccdc_archive 'CCDC 2370941'
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          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 '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 0.0016 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0342 0.0304 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -0.4672 3.5799 '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                   16.8830(3)
_cell_length_b                   9.85238(17)
_cell_length_c                   16.2916(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2709.90(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.666
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear violet'
_exptl_crystal_density_diffrn    2.188
_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 Daphne-7575 as pressure medium.,Luminescent'
_exptl_crystal_pressure_history  
'Pressurized to 2.16 GPa and left to stabilize over ? hours.'
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
High-pressure measurement at 2.16(5) GPa in a Merill-Basset Diamond Anvil Cell
with effective opening angle of 39 deg. and Daphne-7575 used as a pressure medium.
Pressure determined by monitoring the shift of the ruby R1-fluorescence line.
;
_exptl_sortav_scale_factor_max   1.192
_exptl_sortav_scale_factor_min   0.808
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0743
_diffrn_reflns_Laue_measured_fraction_full 0.876
_diffrn_reflns_Laue_measured_fraction_max 0.590
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number_extinctions 775
_diffrn_reflns_number_rejects    0
_diffrn_reflns_rejects_percent   0.000
_diffrn_reflns_number_accepted   19294
_diffrn_reflns_number            20069
_diffrn_reflns_point_group_measured_fraction_full 0.876
_diffrn_reflns_point_group_measured_fraction_max 0.590
_diffrn_reflns_reduction_process 
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        14.241
_diffrn_reflns_theta_max         21.788
_diffrn_reflns_theta_min         1.557
_diffrn_ambient_environment      'Diamond Anvil Cell filled with Daphne-7575'
_diffrn_ambient_pressure         2160000
_diffrn_ambient_temperature      293(2)
_diffrn_crystal_treatment        
'pressurized rapidly in Daphne-7575 as a hydrostatic medium'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.876
_diffrn_measured_fraction_theta_max 0.590
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 
'Diamond Anvil Cell, effective opening angle 39 deg.'
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.410
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4352
_reflns_number_total             4974
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         2.589
_refine_diff_density_min         -2.063
_refine_diff_density_rms         0.217
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.243
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         4974
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0508
_refine_ls_restrained_S_all      1.243
_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)+(0.0302P)²+1.5674P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1308
_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.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B), C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C4(H4), C5(H5)
2.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     ?
_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 0.38389(2) 0.87207(2) 0.34354(2) 0.03294(9) Uani 1 1 d . . . . .
P1 P 0.37631(6) 1.06483(10) 0.26702(9) 0.0291(2) Uani 1 1 d . . . . .
O1 O 0.3362(2) 0.0593(3) 0.5544(3) 0.0451(10) Uani 1 1 d . . . . .
C6 C 0.3546(3) 0.1816(4) 0.5185(3) 0.0325(9) Uani 1 1 d . . . . .
C3 C 0.3764(2) 0.4381(4) 0.4511(4) 0.0313(10) Uani 1 1 d . . . . .
C10 C 0.3913(3) 1.0254(5) 0.1593(3) 0.0350(11) Uani 1 1 d . . . . .
H10A H 0.362998 1.091918 0.126594 0.042 Uiso 1 1 calc R U . . .
H10B H 0.447209 1.034627 0.146828 0.042 Uiso 1 1 calc R U . . .
C8 C 0.4408(3) 0.3592(4) 0.4755(4) 0.0332(11) Uani 1 1 d . . . . .
H8 H 0.491903 0.392703 0.469251 0.040 Uiso 1 1 calc R U . . .
C2 C 0.3873(2) 0.5748(4) 0.4198(4) 0.0336(11) Uani 1 1 d . . . . .
C12 C 0.2818(3) 1.1519(4) 0.2713(4) 0.0399(12) Uani 1 1 d . . . . .
H12A H 0.270776 1.177974 0.327581 0.048 Uiso 1 1 calc R U . . .
H12B H 0.284568 1.233950 0.238535 0.048 Uiso 1 1 calc R U . . .
C7 C 0.4293(3) 0.2309(4) 0.5092(4) 0.0348(10) Uani 1 1 d . . . . .
H7 H 0.472610 0.179035 0.525321 0.042 Uiso 1 1 calc R U . . .
C15 C 0.4381(3) 1.3269(4) 0.2472(4) 0.0441(13) Uani 1 1 d . . . . .
H15A H 0.424857 1.312713 0.190573 0.066 Uiso 1 1 calc R U . . .
H15B H 0.485320 1.380982 0.250813 0.066 Uiso 1 1 calc R U . . .
H15C H 0.395358 1.373163 0.274170 0.066 Uiso 1 1 calc R U . . .
C14 C 0.4521(3) 1.1915(4) 0.2883(4) 0.0374(11) Uani 1 1 d . . . . .
H14A H 0.454902 1.205530 0.347175 0.045 Uiso 1 1 calc R U . . .
H14B H 0.502927 1.156438 0.270515 0.045 Uiso 1 1 calc R U . . .
C4 C 0.3006(3) 0.3854(4) 0.4605(4) 0.0347(11) Uani 1 1 d . . . . .
H4 H 0.257037 0.436592 0.444211 0.042 Uiso 1 1 calc R U . . .
C1 C 0.3904(3) 0.6907(4) 0.3961(4) 0.0350(11) Uani 1 1 d . . . . .
C13 C 0.2156(3) 1.0631(5) 0.2399(5) 0.0507(16) Uani 1 1 d . . . . .
H13A H 0.225737 1.039353 0.183722 0.076 Uiso 1 1 calc R U . . .
H13B H 0.166386 1.111454 0.243516 0.076 Uiso 1 1 calc R U . . .
H13C H 0.212665 0.982086 0.272473 0.076 Uiso 1 1 calc R U . . .
C5 C 0.2891(3) 0.2579(4) 0.4937(4) 0.0375(11) Uani 1 1 d . . . . .
H5 H 0.238150 0.223139 0.499381 0.045 Uiso 1 1 calc R U . . .
C9 C 0.4003(4) -0.0359(5) 0.5618(5) 0.0499(15) Uani 1 1 d . . . . .
H9A H 0.421868 -0.054203 0.508380 0.075 Uiso 1 1 calc R U . . .
H9B H 0.381026 -0.118732 0.585485 0.075 Uiso 1 1 calc R U . . .
H9C H 0.440785 0.001731 0.596306 0.075 Uiso 1 1 calc R U . . .
C11 C 0.3641(4) 0.8829(4) 0.1332(5) 0.0409(12) Uani 1 1 d . . . . .
H11A H 0.370760 0.872835 0.074965 0.061 Uiso 1 1 calc R U . . .
H11B H 0.309298 0.871098 0.147087 0.061 Uiso 1 1 calc R U . . .
H11C H 0.395322 0.815891 0.161138 0.061 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 2.2754(11) . ?
Au1 C1 1.984(5) . ?
P1 C10 1.815(6) . ?
P1 C12 1.812(5) . ?
P1 C14 1.821(4) . ?
O1 C6 1.375(5) . ?
O1 C9 1.436(6) . ?
C6 C7 1.360(6) . ?
C6 C5 1.398(6) . ?
C3 C8 1.394(6) . ?
C3 C2 1.452(6) . ?
C3 C4 1.390(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.537(7) . ?
C8 H8 0.9300 . ?
C8 C7 1.392(6) . ?
C2 C1 1.207(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.509(7) . ?
C7 H7 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C14 1.511(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C4 H4 0.9300 . ?
C4 C5 1.381(6) . ?
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 172.33(18) . . ?
C10 P1 Au1 110.09(16) . . ?
C10 P1 C12 105.1(3) . . ?
C10 P1 C14 103.5(2) . . ?
C12 P1 Au1 115.05(18) . . ?
C14 P1 Au1 115.37(17) . . ?
C14 P1 C12 106.6(2) . . ?
C6 O1 C9 115.9(4) . . ?
O1 C6 C7 124.8(4) . . ?
O1 C6 C5 114.6(4) . . ?
C7 C6 C5 120.6(4) . . ?
C8 C3 C2 121.2(4) . . ?
C8 C3 C4 118.6(4) . . ?
C4 C3 C2 120.2(4) . . ?
P1 C10 H10A 108.5 . . ?
P1 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
C11 C10 P1 114.9(4) . . ?
C11 C10 H10A 108.5 . . ?
C11 C10 H10B 108.5 . . ?
C3 C8 H8 119.7 . . ?
C3 C8 C7 120.7(4) . . ?
C7 C8 H8 119.7 . . ?
C1 C2 C3 174.8(5) . . ?
P1 C12 H12A 109.4 . . ?
P1 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 P1 111.4(3) . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C6 C7 C8 119.9(4) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
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 108.7 . . ?
P1 C14 H14B 108.7 . . ?
C15 C14 P1 114.3(4) . . ?
C15 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(4) . . ?
C5 C4 H4 119.6 . . ?
C2 C1 Au1 171.1(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 . . ?
C6 C5 H5 120.3 . . ?
C4 C5 C6 119.4(4) . . ?
C4 C5 H5 120.3 . . ?
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 . . ?
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 29.9(4) . . . . ?
Au1 P1 C12 C13 -60.9(5) . . . . ?
Au1 P1 C14 C15 -170.4(4) . . . . ?
O1 C6 C7 C8 -176.8(5) . . . . ?
O1 C6 C5 C4 176.9(5) . . . . ?
C3 C8 C7 C6 0.0(8) . . . . ?
C3 C4 C5 C6 0.4(9) . . . . ?
C10 P1 C12 C13 60.4(5) . . . . ?
C10 P1 C14 C15 69.3(5) . . . . ?
C8 C3 C4 C5 0.3(9) . . . . ?
C2 C3 C8 C7 176.8(5) . . . . ?
C2 C3 C4 C5 -177.0(6) . . . . ?
C12 P1 C10 C11 -94.6(4) . . . . ?
C12 P1 C14 C15 -41.3(5) . . . . ?
C7 C6 C5 C4 -1.0(8) . . . . ?
C14 P1 C10 C11 153.7(4) . . . . ?
C14 P1 C12 C13 169.8(5) . . . . ?
C4 C3 C8 C7 -0.6(9) . . . . ?
C5 C6 C7 C8 0.8(8) . . . . ?
C9 O1 C6 C7 -17.4(8) . . . . ?
C9 O1 C6 C5 164.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_PLAT029_p3m2_2p16GPa        
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.876 Why?  
RESPONSE: Merged data from 2 crystal specimens in the Diamond Anvil Cell with opening angle 39 deg.
;
_vrf_PLAT183_p3m2_2p16GPa        
;
PROBLEM: Missing _cell_measurement_reflns_used Value ....     Please Do !  
RESPONSE: Merged data from 2 crystal specimens in the Diamond Anvil Cell with opening angle 39 deg. Unit cell parameters are given as arithmetic mean weighted by number of reflections.
;
_vrf_PLAT184_p3m2_2p16GPa        
;
PROBLEM: Missing _cell_measurement_theta_min Value ......     Please Do !  
RESPONSE: Merged data from 2 crystal specimens in the Diamond Anvil Cell with opening angle 39 deg. Unit cell parameters are given as arithmetic mean weighted by number of reflections.
;
_vrf_PLAT185_p3m2_2p16GPa        
;
PROBLEM: Missing _cell_measurement_theta_max Value ......     Please Do !  
RESPONSE: Merged data from 2 crystal specimens in the Diamond Anvil Cell with opening angle 39 deg. Unit cell parameters are given as arithmetic mean weighted by number of reflections.
;
_vrf_PLAT971_p3m2_2p16GPa        
;
PROBLEM: Check Calcd Resid. Dens.  0.56Ang From Au1             2.76 eA-3  
RESPONSE: Merged data from 2 crystal specimens 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_0017_3p30GPa
_database_code_depnum_ccdc_archive 'CCDC 2370937'
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 -0.0001 0.0005 '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 0.0016 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0342 0.0304 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -0.4672 3.5799 '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                   16.5856(7)
_cell_length_b                   9.7494(2)
_cell_length_c                   16.0285(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2591.80(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2247
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.1500
_cell_measurement_theta_min      2.0000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.788
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81649
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.287
_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 Daphne-7575 as pressure medium.,Luminescent'
_exptl_crystal_pressure_history  
'Pressurized to 3.30 GPa and left to stabilize over ? hours.'
_exptl_crystal_size_max          0.002
_exptl_crystal_size_mid          0.0015
_exptl_crystal_size_min          0.001
_exptl_special_details           
;
High-pressure measurement at 3.30(5) GPa in a Merill-Basset Diamond Anvil Cell
with effective opening angle of 38 deg. and Daphne-7575 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  0.0479
_diffrn_reflns_av_unetI/netI     0.0763
_diffrn_reflns_Laue_measured_fraction_full 0.811
_diffrn_reflns_Laue_measured_fraction_max 0.538
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8880
_diffrn_reflns_point_group_measured_fraction_full 0.811
_diffrn_reflns_point_group_measured_fraction_max 0.538
_diffrn_reflns_theta_full        14.241
_diffrn_reflns_theta_max         21.575
_diffrn_reflns_theta_min         1.999
_diffrn_ambient_environment      'Diamond Anvil Cell filled with Daphne-7575'
_diffrn_ambient_pressure         3300000
_diffrn_ambient_temperature      293(2)
_diffrn_crystal_treatment        
'pressurized rapidly in Daphne-7575 as a hydrostatic medium'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 13.3333
_diffrn_measured_fraction_theta_full 0.811
_diffrn_measured_fraction_theta_max 0.538
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  39.00   0.50    1.00    --    0.00   0.00   0.00  156
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_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      0.0194813214
_diffrn_orient_matrix_UB_12      0.0222172895
_diffrn_orient_matrix_UB_13      0.0080008084
_diffrn_orient_matrix_UB_21      0.0150934351
_diffrn_orient_matrix_UB_22      -0.0309045049
_diffrn_orient_matrix_UB_23      -0.0075977804
_diffrn_orient_matrix_UB_31      0.0018041760
_diffrn_orient_matrix_UB_32      0.0178945170
_diffrn_orient_matrix_UB_33      -0.0230860909
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.410
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2674
_reflns_number_total             4215
_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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.177
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.826
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         4215
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      0.826
_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)+(0.0277P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0862
_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.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B), C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C4(H4), C5(H5)
2.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     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 0.38439(2) 0.87832(2) 0.34517(2) 0.02906(7) Uani 1 1 d . . . . .
P1 P 0.37727(8) 1.07279(11) 0.26797(7) 0.0257(3) Uani 1 1 d . . . . .
O1 O 0.3355(3) 0.0572(3) 0.5575(2) 0.0400(10) Uani 1 1 d . . . . .
C6 C 0.3537(3) 0.1793(4) 0.5199(3) 0.0286(10) Uani 1 1 d . . . . .
C3 C 0.3758(3) 0.4386(4) 0.4505(3) 0.0271(10) Uani 1 1 d . . . . .
C10 C 0.3904(3) 1.0299(5) 0.1581(2) 0.0296(11) Uani 1 1 d . . . . .
H10A H 0.360009 1.094863 0.124702 0.036 Uiso 1 1 calc R U . . .
H10B H 0.446868 1.040158 0.143694 0.036 Uiso 1 1 calc R U . . .
C8 C 0.4424(3) 0.3579(4) 0.4744(3) 0.0266(9) Uani 1 1 d . . . . .
H8 H 0.494538 0.390823 0.466903 0.032 Uiso 1 1 calc R U . . .
C2 C 0.3881(3) 0.5755(5) 0.4192(3) 0.0333(11) Uani 1 1 d . . . . .
C12 C 0.2821(4) 1.1618(5) 0.2722(3) 0.0375(12) Uani 1 1 d . . . . .
H12A H 0.270561 1.188121 0.329361 0.045 Uiso 1 1 calc R U . . .
H12B H 0.285061 1.244671 0.238841 0.045 Uiso 1 1 calc R U . . .
C7 C 0.4302(3) 0.2295(4) 0.5092(3) 0.0313(11) Uani 1 1 d . . . . .
H7 H 0.474273 0.176930 0.525446 0.038 Uiso 1 1 calc R U . . .
C15 C 0.4375(4) 1.3371(4) 0.2487(3) 0.0376(12) Uani 1 1 d . . . . .
H15A H 0.418037 1.323792 0.192885 0.056 Uiso 1 1 calc R U . . .
H15B H 0.485690 1.391658 0.247303 0.056 Uiso 1 1 calc R U . . .
H15C H 0.397158 1.383175 0.281172 0.056 Uiso 1 1 calc R U . . .
C14 C 0.4560(3) 1.1996(4) 0.2876(3) 0.0297(10) Uani 1 1 d . . . . .
H14A H 0.462347 1.211165 0.347317 0.036 Uiso 1 1 calc R U . . .
H14B H 0.506656 1.165787 0.265451 0.036 Uiso 1 1 calc R U . . .
C4 C 0.2986(3) 0.3855(4) 0.4607(3) 0.0318(10) Uani 1 1 d . . . . .
H4 H 0.254356 0.437051 0.443844 0.038 Uiso 1 1 calc R U . . .
C1 C 0.3909(3) 0.6930(5) 0.3976(3) 0.0337(11) Uani 1 1 d . . . . .
C13 C 0.2153(4) 1.0713(5) 0.2398(4) 0.0447(14) Uani 1 1 d . . . . .
H13A H 0.225846 1.047922 0.182708 0.067 Uiso 1 1 calc R U . . .
H13B H 0.164870 1.119333 0.243521 0.067 Uiso 1 1 calc R U . . .
H13C H 0.212629 0.989135 0.272710 0.067 Uiso 1 1 calc R U . . .
C5 C 0.2866(3) 0.2576(5) 0.4954(3) 0.0358(12) Uani 1 1 d . . . . .
H5 H 0.234683 0.223574 0.502497 0.043 Uiso 1 1 calc R U . . .
C9 C 0.4005(4) -0.0391(5) 0.5626(3) 0.0411(15) Uani 1 1 d . . . . .
H9A H 0.427950 -0.042962 0.509946 0.062 Uiso 1 1 calc R U . . .
H9B H 0.379467 -0.128187 0.575990 0.062 Uiso 1 1 calc R U . . .
H9C H 0.437512 -0.010757 0.605258 0.062 Uiso 1 1 calc R U . . .
C11 C 0.3637(4) 0.8862(4) 0.1358(3) 0.0320(11) Uani 1 1 d . . . . .
H11A H 0.377856 0.867027 0.078869 0.048 Uiso 1 1 calc R U . . .
H11B H 0.306297 0.878843 0.142363 0.048 Uiso 1 1 calc R U . . .
H11C H 0.389879 0.821494 0.171842 0.048 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 2.2671(11) . ?
Au1 C1 1.995(5) . ?
P1 C10 1.823(4) . ?
P1 C12 1.803(6) . ?
P1 C14 1.825(5) . ?
O1 C6 1.368(5) . ?
O1 C9 1.431(6) . ?
C6 C7 1.371(7) . ?
C6 C5 1.405(7) . ?
C3 C8 1.409(7) . ?
C3 C2 1.440(6) . ?
C3 C4 1.391(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.513(6) . ?
C8 H8 0.9300 . ?
C8 C7 1.385(6) . ?
C2 C1 1.198(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.508(8) . ?
C7 H7 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C14 1.509(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C4 H4 0.9300 . ?
C4 C5 1.380(6) . ?
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 171.84(15) . . ?
C10 P1 Au1 109.24(15) . . ?
C10 P1 C14 103.7(2) . . ?
C12 P1 Au1 115.31(18) . . ?
C12 P1 C10 104.6(2) . . ?
C12 P1 C14 107.1(2) . . ?
C14 P1 Au1 115.80(15) . . ?
C6 O1 C9 115.5(4) . . ?
O1 C6 C7 124.7(4) . . ?
O1 C6 C5 115.0(5) . . ?
C7 C6 C5 120.3(4) . . ?
C8 C3 C2 120.1(5) . . ?
C4 C3 C8 118.8(4) . . ?
C4 C3 C2 121.1(4) . . ?
P1 C10 H10A 108.8 . . ?
P1 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 P1 114.0(3) . . ?
C11 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
C3 C8 H8 120.0 . . ?
C7 C8 C3 120.0(5) . . ?
C7 C8 H8 120.0 . . ?
C1 C2 C3 173.1(6) . . ?
P1 C12 H12A 109.6 . . ?
P1 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 P1 110.4(4) . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C6 C7 C8 120.5(5) . . ?
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 109.1 . . ?
P1 C14 H14B 109.1 . . ?
C15 C14 P1 112.7(4) . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.1(5) . . ?
C5 C4 H4 119.4 . . ?
C2 C1 Au1 170.2(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 . . ?
C6 C5 H5 120.3 . . ?
C4 C5 C6 119.3(5) . . ?
C4 C5 H5 120.3 . . ?
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 . . ?
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 27.7(4) . . . . ?
Au1 P1 C12 C13 -60.9(4) . . . . ?
Au1 P1 C14 C15 -167.4(3) . . . . ?
O1 C6 C7 C8 -176.4(4) . . . . ?
O1 C6 C5 C4 176.8(4) . . . . ?
C3 C8 C7 C6 0.6(6) . . . . ?
C3 C4 C5 C6 -0.7(7) . . . . ?
C10 P1 C12 C13 59.1(4) . . . . ?
C10 P1 C14 C15 73.0(4) . . . . ?
C8 C3 C4 C5 1.5(7) . . . . ?
C2 C3 C8 C7 176.1(4) . . . . ?
C2 C3 C4 C5 -176.0(4) . . . . ?
C12 P1 C10 C11 -96.3(4) . . . . ?
C12 P1 C14 C15 -37.2(4) . . . . ?
C7 C6 C5 C4 -0.1(7) . . . . ?
C14 P1 C10 C11 151.7(4) . . . . ?
C14 P1 C12 C13 168.6(4) . . . . ?
C4 C3 C8 C7 -1.5(6) . . . . ?
C5 C6 C7 C8 0.2(6) . . . . ?
C9 O1 C6 C7 -19.3(6) . . . . ?
C9 O1 C6 C5 164.0(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 . . . 1.00000000 0.00000000 0.00000000
omega rotation goniometer -1 . -0.00106000 0.00000000 0.00000000 1.00000000
kappa rotation goniometer -1 omega 0.00000000 -0.76604444 0.00000000 0.64278761
phi rotation goniometer -1 kappa . 0.00000000 0.00000000 1.00000000
theta rotation goniometer -1 . 0.00200000 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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.611
_oxdiff_exptl_absorpt_empirical_full_min 0.778

# start Validation Reply Form
_vrf_PLAT029_0017_3p30GPa        
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.811 Why?  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 38 deg.
;
_vrf_PLAT911_0017_3p30GPa        
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        438 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_0011_2p16GPa
_database_code_depnum_ccdc_archive 'CCDC 2370919'
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 -0.0001 0.0005 '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 0.0016 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0342 0.0304 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -0.4672 3.5799 '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                   16.7860(17)
_cell_length_b                   9.80510(19)
_cell_length_c                   16.5696(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2727.2(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2492
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.9350
_cell_measurement_theta_min      1.9830
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.650
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80278
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.174
_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 daphne-7575 as pressure medium.,Luminescent'
_exptl_crystal_pressure_history  
'Pressurized to 2.16 GPa and left to stabilize over ? hours.'
_exptl_crystal_size_max          0.002
_exptl_crystal_size_mid          0.002
_exptl_crystal_size_min          0.001
_exptl_special_details           
;
High-pressure measurement at 2.16(5) GPa in a Merill-Basset Diamond Anvil Cell
with effective opening angle of 39 deg. and daphne-7575 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  0.0410
_diffrn_reflns_av_unetI/netI     0.0908
_diffrn_reflns_Laue_measured_fraction_full 0.612
_diffrn_reflns_Laue_measured_fraction_max 0.408
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            9573
_diffrn_reflns_point_group_measured_fraction_full 0.566
_diffrn_reflns_point_group_measured_fraction_max 0.346
_diffrn_reflns_theta_full        14.241
_diffrn_reflns_theta_max         21.667
_diffrn_reflns_theta_min         1.974
_diffrn_ambient_environment      'Diamond Anvil Cell filled with daphne-7575'
_diffrn_ambient_pressure         2160000
_diffrn_ambient_temperature      293(2)
_diffrn_crystal_treatment        
'pressurized rapidly in daphne-7575 as a hydrostatic medium'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 13.3333
_diffrn_measured_fraction_theta_full 0.612
_diffrn_measured_fraction_theta_max 0.408
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  39.00   0.50    1.00    --    0.00   0.00   0.00  156
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_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      -0.0237562084
_diffrn_orient_matrix_UB_12      0.0047854847
_diffrn_orient_matrix_UB_13      -0.0049379604
_diffrn_orient_matrix_UB_21      0.0056189609
_diffrn_orient_matrix_UB_22      0.0198865722
_diffrn_orient_matrix_UB_23      -0.0210250714
_diffrn_orient_matrix_UB_31      -0.0000529571
_diffrn_orient_matrix_UB_32      -0.0364789634
_diffrn_orient_matrix_UB_33      -0.0120952900
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.410
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.626
_reflns_Friedel_fraction_full    0.515
_reflns_Friedel_fraction_max     0.278
_reflns_number_gt                3940
_reflns_number_total             5763
_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         1.672
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.169
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.58(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5763
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      1.055
_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)+2.2345P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1351
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.42(6)
 0.58(6)
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
P2 \\sim C34 \\sim C35: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
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
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 0.63331(6) -0.00859(4) 0.41939(3) 0.0419(3) Uani 1 1 d . . . . .
Au1 Au 0.37952(7) 0.71164(6) 0.07918(3) 0.0447(4) Uani 1 1 d . . . . .
P1 P 0.3777(5) 0.9097(7) 0.0060(2) 0.039(3) Uani 1 1 d . . . . .
P2 P 0.6282(6) -0.1969(7) 0.4970(2) 0.040(3) Uani 1 1 d . U . . .
C23 C 0.630(2) 0.417(3) 0.3060(11) 0.042(7) Uani 1 1 d . U . . .
C21 C 0.6327(19) 0.166(2) 0.3640(11) 0.045(11) Uani 1 1 d . . . . .
C26 C 0.6364(18) 0.674(2) 0.2305(9) 0.035(6) Uani 1 1 d . U . . .
C22 C 0.6313(17) 0.2869(17) 0.3372(9) 0.034(9) Uani 1 1 d . . . . .
O2 O 0.6393(16) 0.7971(15) 0.1971(8) 0.081(11) Uani 1 1 d . . . . .
C1 C 0.3827(19) 0.526(2) 0.1347(10) 0.050(11) Uani 1 1 d . . . . .
C2 C 0.382(2) 0.417(3) 0.1599(10) 0.071(14) Uani 1 1 d . . . . .
C27 C 0.5645(16) 0.6265(16) 0.2607(7) 0.031(5) Uani 1 1 d . U . . .
H27 H 0.517890 0.677306 0.257028 0.038 Uiso 1 1 calc R U . . .
C24 C 0.7075(18) 0.4753(17) 0.2756(8) 0.039(6) Uani 1 1 d . U . . .
H24 H 0.754310 0.425209 0.279845 0.047 Uiso 1 1 calc R U . . .
C28 C 0.5665(16) 0.4982(18) 0.2969(7) 0.037(5) Uani 1 1 d . U . . .
H28 H 0.518412 0.465410 0.316940 0.045 Uiso 1 1 calc R U . . .
C25 C 0.708(2) 0.6037(18) 0.2412(8) 0.043(6) Uani 1 1 d . U . . .
H25 H 0.756225 0.643197 0.225393 0.051 Uiso 1 1 calc R U . . .
C7 C 0.448(2) 0.1069(16) 0.2716(9) 0.054(10) Uani 1 1 d . . . . .
H7 H 0.491240 0.079608 0.302166 0.065 Uiso 1 1 calc R U . . .
C8 C 0.447(2) 0.2357(15) 0.2377(9) 0.046(10) Uani 1 1 d . . . . .
H8 H 0.491212 0.293048 0.243579 0.056 Uiso 1 1 calc R U . . .
C3 C 0.3811(16) 0.2778(16) 0.1949(8) 0.036(8) Uani 1 1 d . . . . .
C10 C 0.4080(19) 0.8754(18) -0.0980(8) 0.042(9) Uani 1 1 d . . . . .
H10A H 0.387404 0.945984 -0.133324 0.050 Uiso 1 1 calc R U . . .
H10B H 0.465653 0.875846 -0.101846 0.050 Uiso 1 1 calc R U . . .
C11 C 0.375(2) 0.733(2) -0.1250(9) 0.065(12) Uani 1 1 d . . . . .
H11A H 0.378657 0.725466 -0.182650 0.098 Uiso 1 1 calc R U . . .
H11B H 0.320461 0.724822 -0.108654 0.098 Uiso 1 1 calc R U . . .
H11C H 0.406008 0.662260 -0.100281 0.098 Uiso 1 1 calc R U . . .
C31 C 0.666(2) -0.0356(16) 0.6294(9) 0.048(10) Uani 1 1 d . . . . .
H31A H 0.679240 0.035389 0.591848 0.072 Uiso 1 1 calc R U . . .
H31B H 0.698361 -0.026509 0.676904 0.072 Uiso 1 1 calc R U . . .
H31C H 0.610826 -0.028596 0.643947 0.072 Uiso 1 1 calc R U . . .
C30 C 0.6813(19) -0.1730(15) 0.5909(7) 0.041(10) Uani 1 1 d . . . . .
H30A H 0.665655 -0.244073 0.628393 0.049 Uiso 1 1 calc R U . . .
H30B H 0.737945 -0.182536 0.580925 0.049 Uiso 1 1 calc R U . . .
O1 O 0.3974(17) -0.106(2) 0.3002(9) 0.071(10) Uani 1 1 d . . . . .
C4 C 0.3171(19) 0.1911(18) 0.1829(8) 0.048(10) Uani 1 1 d . . . . .
H4 H 0.272724 0.219356 0.153727 0.057 Uiso 1 1 calc R U . . .
C32 C 0.669(2) -0.3540(18) 0.4555(7) 0.059(11) Uani 1 1 d . . . . .
H32A H 0.647480 -0.365990 0.401640 0.070 Uiso 1 1 calc R U . . .
H32B H 0.726125 -0.342790 0.450188 0.070 Uiso 1 1 calc R U . . .
C12 C 0.280(2) 0.988(3) 0.0033(10) 0.065(13) Uani 1 1 d . . . . .
H12A H 0.263375 1.005042 0.058380 0.079 Uiso 1 1 calc R U . . .
H12B H 0.284864 1.075482 -0.023405 0.079 Uiso 1 1 calc R U . . .
C14 C 0.450(2) 1.0390(16) 0.0368(8) 0.064(12) Uani 1 1 d . . . . .
H14A H 0.447292 1.051366 0.094785 0.076 Uiso 1 1 calc R U . . .
H14B H 0.503409 1.007443 0.023704 0.076 Uiso 1 1 calc R U . . .
C9 C 0.354(2) -0.214(2) 0.2877(12) 0.066(13) Uani 1 1 d . . . . .
H9A H 0.381969 -0.274019 0.251571 0.099 Uiso 1 1 calc R U . . .
H9B H 0.304400 -0.187583 0.264218 0.099 Uiso 1 1 calc R U . . .
H9C H 0.345001 -0.259508 0.338029 0.099 Uiso 1 1 calc R U . . .
C35 C 0.471(2) -0.2674(19) 0.4546(8) 0.051(9) Uani 1 1 d . U . . .
H35A H 0.492908 -0.342574 0.424880 0.076 Uiso 1 1 calc R U . . .
H35B H 0.466553 -0.189429 0.419801 0.076 Uiso 1 1 calc R U . . .
H35C H 0.419125 -0.291635 0.474435 0.076 Uiso 1 1 calc R U . . .
C34 C 0.527(2) -0.232(2) 0.5271(8) 0.045(7) Uani 1 1 d . U . . .
H34A H 0.526619 -0.308393 0.564584 0.053 Uiso 1 1 calc R U . . .
H34B H 0.505420 -0.153575 0.555159 0.053 Uiso 1 1 calc R U . . .
C6 C 0.3840(18) 0.0164(15) 0.2613(9) 0.049(10) Uani 1 1 d . . . . .
C5 C 0.3210(18) 0.0561(16) 0.2169(8) 0.047(10) Uani 1 1 d . . . . .
H5 H 0.279346 -0.004623 0.207981 0.056 Uiso 1 1 calc R U . . .
C33 C 0.654(3) -0.483(2) 0.5028(10) 0.070(15) Uani 1 1 d . . . . .
H33A H 0.693807 -0.549605 0.490158 0.104 Uiso 1 1 calc R U . . .
H33B H 0.602137 -0.519140 0.488710 0.104 Uiso 1 1 calc R U . . .
H33C H 0.654909 -0.463682 0.559536 0.104 Uiso 1 1 calc R U . . .
C15 C 0.436(3) 1.175(2) -0.0046(11) 0.064(14) Uani 1 1 d . . . . .
H15A H 0.479163 1.195378 -0.040126 0.096 Uiso 1 1 calc R U . . .
H15B H 0.431271 1.245765 0.035428 0.096 Uiso 1 1 calc R U . . .
H15C H 0.387020 1.170751 -0.035079 0.096 Uiso 1 1 calc R U . . .
C13 C 0.219(2) 0.912(2) -0.0363(10) 0.055(13) Uani 1 1 d . . . . .
H13A H 0.172402 0.967887 -0.042739 0.082 Uiso 1 1 calc R U . . .
H13B H 0.205378 0.833148 -0.004293 0.082 Uiso 1 1 calc R U . . .
H13C H 0.237248 0.882403 -0.088313 0.082 Uiso 1 1 calc R U . . .
C29 C 0.577(3) 0.8886(17) 0.1985(13) 0.069(14) Uani 1 1 d . . . . .
H29A H 0.592733 0.971508 0.172121 0.103 Uiso 1 1 calc R U . . .
H29B H 0.562702 0.907935 0.253426 0.103 Uiso 1 1 calc R U . . .
H29C H 0.531929 0.850170 0.170897 0.103 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 2.252(6) . ?
Au2 C21 1.94(2) . ?
Au1 P1 2.289(6) . ?
Au1 C1 2.040(19) . ?
P1 C10 1.829(17) . ?
P1 C12 1.81(3) . ?
P1 C14 1.83(3) . ?
P2 C30 1.808(19) . ?
P2 C32 1.82(2) . ?
P2 C34 1.81(3) . ?
C23 C22 1.38(3) . ?
C23 C24 1.51(4) . ?
C23 C28 1.34(4) . ?
C21 C22 1.26(3) . ?
C26 O2 1.33(3) . ?
C26 C27 1.39(4) . ?
C26 C25 1.40(4) . ?
O2 C29 1.38(4) . ?
C1 C2 1.15(4) . ?
C2 C3 1.48(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.39(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.38(2) . ?
C28 H28 0.9300 . ?
C25 H25 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.38(2) . ?
C7 C6 1.40(4) . ?
C8 H8 0.9300 . ?
C8 C3 1.38(4) . ?
C3 C4 1.38(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.56(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 1.51(2) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
O1 C9 1.30(4) . ?
O1 C6 1.38(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.44(2) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.51(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.43(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.52(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 1.56(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C6 C5 1.35(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 172.9(6) . . ?
C1 Au1 P1 174.8(6) . . ?
C10 P1 Au1 109.8(6) . . ?
C10 P1 C14 101.8(11) . . ?
C12 P1 Au1 112.6(10) . . ?
C12 P1 C10 107.8(11) . . ?
C12 P1 C14 108.4(13) . . ?
C14 P1 Au1 115.6(7) . . ?
C30 P2 Au2 111.5(6) . . ?
C30 P2 C32 104.4(11) . . ?
C30 P2 C34 104.6(10) . . ?
C32 P2 Au2 117.6(6) . . ?
C34 P2 Au2 110.6(8) . . ?
C34 P2 C32 107.2(13) . . ?
C22 C23 C24 118(3) . . ?
C28 C23 C22 127(3) . . ?
C28 C23 C24 115(2) . . ?
C22 C21 Au2 172.3(16) . . ?
O2 C26 C27 119(3) . . ?
O2 C26 C25 118(2) . . ?
C27 C26 C25 123(2) . . ?
C21 C22 C23 178.5(18) . . ?
C26 O2 C29 124(2) . . ?
C2 C1 Au1 174(2) . . ?
C1 C2 C3 178(3) . . ?
C26 C27 H27 122.1 . . ?
C26 C27 C28 116(2) . . ?
C28 C27 H27 122.1 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 120(3) . . ?
C25 C24 H24 120.2 . . ?
C23 C28 C27 127(3) . . ?
C23 C28 H28 116.5 . . ?
C27 C28 H28 116.5 . . ?
C26 C25 H25 120.4 . . ?
C24 C25 C26 119(3) . . ?
C24 C25 H25 120.4 . . ?
C8 C7 H7 119.0 . . ?
C8 C7 C6 122(2) . . ?
C6 C7 H7 119.0 . . ?
C7 C8 H8 120.6 . . ?
C7 C8 C3 119(3) . . ?
C3 C8 H8 120.6 . . ?
C8 C3 C2 118(2) . . ?
C8 C3 C4 121.0(16) . . ?
C4 C3 C2 121(2) . . ?
P1 C10 H10A 109.8 . . ?
P1 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
C11 C10 P1 109.6(16) . . ?
C11 C10 H10A 109.8 . . ?
C11 C10 H10B 109.8 . . ?
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 113.3(16) . . ?
C31 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C9 O1 C6 123(2) . . ?
C3 C4 H4 120.9 . . ?
C3 C4 C5 118(2) . . ?
C5 C4 H4 120.9 . . ?
P2 C32 H32A 108.1 . . ?
P2 C32 H32B 108.1 . . ?
H32A C32 H32B 107.3 . . ?
C33 C32 P2 116.7(16) . . ?
C33 C32 H32A 108.1 . . ?
C33 C32 H32B 108.1 . . ?
P1 C12 H12A 108.2 . . ?
P1 C12 H12B 108.2 . . ?
H12A C12 H12B 107.4 . . ?
C13 C12 P1 116.2(17) . . ?
C13 C12 H12A 108.2 . . ?
C13 C12 H12B 108.2 . . ?
P1 C14 H14A 109.2 . . ?
P1 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 P1 112(2) . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
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 108.9 . . ?
P2 C34 H34B 108.9 . . ?
C35 C34 P2 113.2(13) . . ?
C35 C34 H34A 108.9 . . ?
C35 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
O1 C6 C7 112(2) . . ?
C5 C6 C7 118.9(15) . . ?
C5 C6 O1 130(2) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121(2) . . ?
C6 C5 H5 119.5 . . ?
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(2) . . . . ?
Au2 P2 C32 C33 -171(2) . . . . ?
Au2 P2 C34 C35 64.1(14) . . . . ?
Au1 P1 C10 C11 36(2) . . . . ?
Au1 P1 C12 C13 -64.2(17) . . . . ?
Au1 P1 C14 C15 -170.0(18) . . . . ?
C23 C24 C25 C26 -4(2) . . . . ?
C26 C27 C28 C23 1(2) . . . . ?
C22 C23 C24 C25 177.7(15) . . . . ?
C22 C23 C28 C27 -175.6(15) . . . . ?
O2 C26 C27 C28 -178.1(13) . . . . ?
O2 C26 C25 C24 -179.9(14) . . . . ?
C2 C3 C4 C5 178.5(17) . . . . ?
C27 C26 O2 C29 8(3) . . . . ?
C27 C26 C25 C24 7(3) . . . . ?
C24 C23 C28 C27 2(3) . . . . ?
C28 C23 C24 C25 0(2) . . . . ?
C25 C26 O2 C29 -166(2) . . . . ?
C25 C26 C27 C28 -5(2) . . . . ?
C7 C8 C3 C2 179.2(17) . . . . ?
C7 C8 C3 C4 -3(3) . . . . ?
C7 C6 C5 C4 -2(3) . . . . ?
C8 C7 C6 O1 179.8(17) . . . . ?
C8 C7 C6 C5 0(3) . . . . ?
C8 C3 C4 C5 1(3) . . . . ?
C3 C4 C5 C6 2(3) . . . . ?
C10 P1 C12 C13 57(2) . . . . ?
C10 P1 C14 C15 71(2) . . . . ?
C30 P2 C32 C33 65(3) . . . . ?
C30 P2 C34 C35 -175.7(13) . . . . ?
O1 C6 C5 C4 178.0(19) . . . . ?
C32 P2 C30 C31 171(2) . . . . ?
C32 P2 C34 C35 -65.2(15) . . . . ?
C12 P1 C10 C11 -87(2) . . . . ?
C12 P1 C14 C15 -43(2) . . . . ?
C14 P1 C10 C11 159.4(19) . . . . ?
C14 P1 C12 C13 166.7(16) . . . . ?
C9 O1 C6 C7 -167(2) . . . . ?
C9 O1 C6 C5 12(4) . . . . ?
C34 P2 C30 C31 -77(2) . . . . ?
C34 P2 C32 C33 -46(3) . . . . ?
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 . . . 1.00000000 0.00000000 0.00000000
omega rotation goniometer -1 . -0.00106000 0.00000000 0.00000000 1.00000000
kappa rotation goniometer -1 omega 0.00000000 -0.76604444 0.00000000 0.64278761
phi rotation goniometer -1 kappa . 0.00000000 0.00000000 1.00000000
theta rotation goniometer -1 . 0.00200000 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 1.204
_oxdiff_exptl_absorpt_empirical_full_min 0.807
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.42(6)
2 0.58(6)

# start Validation Reply Form
_vrf_PLAT029_0011_2p16GPa        
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.612 Why?  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 39 deg.
;
_vrf_PLAT342_0011_2p16GPa        
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03182 Ang.  
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 39 deg.
;
_vrf_PLAT911_0011_2p16GPa        
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        614 Report
RESPONSE: Crystal was in the Diamond Anvil Cell with opening angle 39 deg.
;
_vrf_PLAT973_0011_2p16GPa        
;
PROBLEM: Check Calcd Positive Resid. Density on       Au1       1.94 eA-3  
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'
