#------------------------------------------------------------------------------
#$Date: 2025-03-04 22:12:27 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298255 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/36/1573649.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1573649
loop_
_publ_author_name
'Dziewiątkowska, Róża'
'Krzeszczakowska, Joanna'
'Głodek, Marta'
'Łomzik, Michał'
'Plażuk, Damian'
'Makal, Anna'
_publ_section_title
;
 Pressure-induced phase transitions in a new luminescent
 gold(I)-arylacetylide.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3362
_journal_page_last               3374
_journal_paper_doi               10.1039/d4dt03036b
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C15 H22 Au O P'
_chemical_formula_sum            'C15 H22 Au O P'
_chemical_formula_weight         446.26
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P -2a -2ab'
_space_group_name_H-M_alt        'P b 21 a'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-03-11
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-07-24 deposited with the CCDC.	2025-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.1700(18)
_cell_length_b                   9.9744(5)
_cell_length_c                   17.6072(15)
_cell_measurement_reflns_used    7718
_cell_measurement_temperature    295.8(2)
_cell_measurement_theta_max      21.2490
_cell_measurement_theta_min      2.0500
_cell_volume                     3015.4(4)
_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)'
_diffrn_ambient_environment      'Diamond Anvil Cell filled with silicone oil'
_diffrn_ambient_pressure         570000
_diffrn_ambient_temperature      295.8(2)
_diffrn_crystal_treatment
'pressurized rapidly in silicone oil as a hydrostatic medium'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0128
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.906
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00   5.00   1.00   80.00    --  -25.00 114.00 -45.00   89
  2  ω    -24.00  29.00   1.00   80.00    --  -25.00 -39.00-167.00   53
  3  ω    -21.00  10.00   1.00   80.00    --  -25.00  67.00 -23.00   31
  4  ω    -10.00  21.00   1.00   80.00    --  -25.00 -97.00-143.00   31
  5  ω     15.00  43.00   1.00   80.00    --  -25.00 -26.00   8.00   28
  6  ω    -96.00 -15.00   1.00   80.00    --  -25.00 135.00 123.00   81
  7  ω    -55.00  24.00   1.00   80.00    --  -25.00  53.00 162.00   79
  8  ω    -29.00  27.00   1.00   80.00    --   25.08  39.00 167.00   56
  9  ω    -20.00  57.00   1.00   80.00    --   25.08 -67.00  23.00   77
 10  ω    -12.00   6.00   1.00   80.00    --   25.08  97.00 143.00   18
 11  ω    -28.00  51.00   1.00   80.00    --   25.08 -39.00-167.00   79
 12  ω    -54.00  38.00   1.00   80.00    --   25.08  26.00  -8.00   92
 13  ω    -16.00   4.00   1.00   80.00    --   25.08  97.00 -35.00   20
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support
'Diamond Anvil Cell, effective opening angle 52 deg.'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0259762790
_diffrn_orient_matrix_UB_12      0.0191461404
_diffrn_orient_matrix_UB_13      -0.0032118536
_diffrn_orient_matrix_UB_21      -0.0144909188
_diffrn_orient_matrix_UB_22      0.0163552461
_diffrn_orient_matrix_UB_23      -0.0410752654
_diffrn_orient_matrix_UB_31      -0.0134282048
_diffrn_orient_matrix_UB_32      0.0193172718
_diffrn_orient_matrix_UB_33      0.0380028220
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.56087
_diffrn_reflns_av_R_equivalents  0.1107
_diffrn_reflns_av_unetI/netI     0.0869
_diffrn_reflns_Laue_measured_fraction_full 0.906
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31068
_diffrn_reflns_point_group_measured_fraction_full 0.907
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         21.893
_diffrn_reflns_theta_min         1.872
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Ag) X-ray Source'
_exptl_absorpt_coefficient_mu    5.325
_exptl_absorpt_correction_T_max  0.62791
_exptl_absorpt_correction_T_min  0.62006
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.966
_exptl_crystal_description       needle
_exptl_crystal_F_000             1712
_exptl_crystal_preparation
'Mounted in a Diamond-Anvil Cell using silicone oil as pressure medium.,Luminescent'
_exptl_crystal_pressure_history
'Pressurized to 0.57 GPa and left to stabilize over ? hours.'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: n-pentane/dichloromethane'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_crystal_size_rad          0.400
_refine_diff_density_max         1.516
_refine_diff_density_min         -1.701
_refine_diff_density_rms         0.215
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.52(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6258
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0217P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0910
_reflns_Friedel_coverage         0.881
_reflns_Friedel_fraction_full    0.908
_reflns_Friedel_fraction_max     0.838
_reflns_number_gt                4311
_reflns_number_total             6258
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03036b2.cif
_cod_data_source_block           appr2_0p57GPa
_cod_depositor_comments
'Adding full bibliography for 1573624--1573666.cif.'
_cod_database_code               1573649
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C15 H22 O P Au'
_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.
;
_diffrn_orient_matrix_axis[1]    matrixX
_diffrn_orient_matrix_axis[2]    matrixY
_diffrn_orient_matrix_axis[3]    matrixZ
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.48(4)
 0.52(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C10(H10a,H10b), C30(H30a,H30b), C32(H32a,H32b), C12(H12a,H12b), C14(H14a,
 H14b), C34(H34a,H34b)
3.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C24(H24), C28(H28), C25(H25), C7(H7), C8(H8), C4(H4), C5(H5)
3.c Idealised Me refined as rotating group:
 C11(H11a,H11b,H11c), C31(H31a,H31b,H31c), C9(H9a,H9b,H9c), C35(H35a,H35b,
 H35c), C33(H33a,H33b,H33c), C15(H15a,H15b,H15c), C13(H13a,H13b,H13c), C29(H29a,
 H29b,H29c)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 7.868
_oxdiff_exptl_absorpt_empirical_full_min 0.524
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, y, -z'
'-x+1/2, y+1/2, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au2 Au 0.63232(3) -0.00225(4) 0.42295(6) 0.0350(2) Uani 1 1 d . . . . .
Au1 Au 0.37565(3) 0.70049(5) 0.07598(6) 0.0351(2) Uani 1 1 d . . . . .
P1 P 0.3761(2) 0.8933(11) 0.0037(4) 0.032(2) Uani 1 1 d . . . . .
P2 P 0.6270(2) -0.1909(11) 0.4975(4) 0.027(2) Uani 1 1 d . . . . .
C23 C 0.6345(9) 0.413(3) 0.3036(17) 0.037(7) Uani 1 1 d . . . . .
C21 C 0.6333(9) 0.173(3) 0.3682(16) 0.038(8) Uani 1 1 d . . . . .
C26 C 0.6367(10) 0.670(2) 0.2349(15) 0.037(6) Uani 1 1 d . . . . .
C22 C 0.6342(9) 0.282(3) 0.3369(15) 0.030(6) Uani 1 1 d . . . . .
O2 O 0.6435(8) 0.7906(16) 0.1985(10) 0.057(5) Uani 1 1 d . . . . .
C1 C 0.3751(10) 0.522(4) 0.1329(16) 0.043(8) Uani 1 1 d . . . . .
C2 C 0.3774(10) 0.413(3) 0.1563(17) 0.042(7) Uani 1 1 d . . . . .
C27 C 0.5692(10) 0.6159(18) 0.2636(12) 0.039(5) Uani 1 1 d . . . . .
H27 H 0.522960 0.664071 0.260641 0.047 Uiso 1 1 calc R U . . .
C24 C 0.7024(9) 0.4701(15) 0.2745(11) 0.035(5) Uani 1 1 d . . . . .
H24 H 0.748375 0.420955 0.276554 0.042 Uiso 1 1 calc R U . . .
C28 C 0.5696(9) 0.4890(18) 0.2974(10) 0.038(5) Uani 1 1 d . . . . .
H28 H 0.522977 0.455493 0.316454 0.046 Uiso 1 1 calc R U . . .
C25 C 0.7043(10) 0.5950(16) 0.2431(12) 0.041(6) Uani 1 1 d . . . . .
H25 H 0.751608 0.630486 0.227020 0.049 Uiso 1 1 calc R U . . .
C7 C 0.4485(11) 0.111(2) 0.2675(14) 0.047(6) Uani 1 1 d . . . . .
H7 H 0.492775 0.084436 0.293989 0.057 Uiso 1 1 calc R U . . .
C8 C 0.4438(10) 0.2384(18) 0.2337(13) 0.043(6) Uani 1 1 d . . . . .
H8 H 0.484858 0.298139 0.239925 0.052 Uiso 1 1 calc R U . . .
C3 C 0.3793(10) 0.278(3) 0.1911(16) 0.034(6) Uani 1 1 d . . . . .
C10 C 0.4043(10) 0.8618(13) -0.0978(10) 0.034(4) Uani 1 1 d . . . . .
H10A H 0.381326 0.931081 -0.129314 0.041 Uiso 1 1 calc R U . . .
H10B H 0.460414 0.869246 -0.102278 0.041 Uiso 1 1 calc R U . . .
C11 C 0.3792(9) 0.7251(19) -0.1284(16) 0.052(7) Uani 1 1 d . . . . .
H11A H 0.398036 0.714401 -0.179341 0.078 Uiso 1 1 calc R U . . .
H11B H 0.323383 0.719339 -0.128157 0.078 Uiso 1 1 calc R U . . .
H11C H 0.400403 0.655619 -0.096799 0.078 Uiso 1 1 calc R U . . .
C31 C 0.6586(10) -0.0337(19) 0.6272(13) 0.045(5) Uani 1 1 d . . . . .
H31A H 0.668449 0.036875 0.591376 0.068 Uiso 1 1 calc R U . . .
H31B H 0.691583 -0.022254 0.670726 0.068 Uiso 1 1 calc R U . . .
H31C H 0.605050 -0.030744 0.642735 0.068 Uiso 1 1 calc R U . . .
C30 C 0.6758(10) -0.1697(14) 0.5899(10) 0.037(5) Uani 1 1 d . . . . .
H30A H 0.659062 -0.240677 0.623819 0.045 Uiso 1 1 calc R U . . .
H30B H 0.731576 -0.178493 0.582819 0.045 Uiso 1 1 calc R U . . .
O1 O 0.4003(10) -0.0948(19) 0.2972(11) 0.066(5) Uani 1 1 d . . . . .
C4 C 0.3214(9) 0.1888(17) 0.1853(11) 0.039(4) Uani 1 1 d . . . . .
H4 H 0.277657 0.210231 0.156566 0.046 Uiso 1 1 calc R U . . .
C32 C 0.6694(9) -0.3409(14) 0.4553(12) 0.045(5) Uani 1 1 d . . . . .
H32A H 0.646122 -0.355026 0.405801 0.055 Uiso 1 1 calc R U . . .
H32B H 0.724698 -0.325894 0.447784 0.055 Uiso 1 1 calc R U . . .
C12 C 0.2852(8) 0.9784(18) -0.0013(12) 0.050(6) Uani 1 1 d . . . . .
H12A H 0.270833 1.008252 0.049268 0.060 Uiso 1 1 calc R U . . .
H12B H 0.291003 1.057254 -0.032967 0.060 Uiso 1 1 calc R U . . .
C14 C 0.4417(9) 1.0202(14) 0.0354(11) 0.039(4) Uani 1 1 d . . . . .
H14A H 0.431538 1.037915 0.088619 0.046 Uiso 1 1 calc R U . . .
H14B H 0.494428 0.986213 0.031340 0.046 Uiso 1 1 calc R U . . .
C9 C 0.3486(11) -0.1985(18) 0.2849(13) 0.064(7) Uani 1 1 d . . . . .
H9A H 0.343435 -0.213863 0.231320 0.095 Uiso 1 1 calc R U . . .
H9B H 0.298752 -0.175333 0.305833 0.095 Uiso 1 1 calc R U . . .
H9C H 0.367652 -0.278307 0.309017 0.095 Uiso 1 1 calc R U . . .
C35 C 0.4798(9) -0.2560(17) 0.4526(12) 0.050(6) Uani 1 1 d . . . . .
H35A H 0.480884 -0.178450 0.420280 0.074 Uiso 1 1 calc R U . . .
H35B H 0.427172 -0.273760 0.467911 0.074 Uiso 1 1 calc R U . . .
H35C H 0.499908 -0.331909 0.425352 0.074 Uiso 1 1 calc R U . . .
C34 C 0.5308(9) -0.2299(17) 0.5239(12) 0.043(5) Uani 1 1 d . . . . .
H34A H 0.530746 -0.309025 0.555990 0.052 Uiso 1 1 calc R U . . .
H34B H 0.508936 -0.156224 0.552886 0.052 Uiso 1 1 calc R U . . .
C6 C 0.3885(12) 0.030(2) 0.2606(15) 0.042(7) Uani 1 1 d . . . . .
C5 C 0.3252(11) 0.0626(17) 0.2218(14) 0.045(6) Uani 1 1 d . . . . .
H5 H 0.283564 0.003276 0.218563 0.054 Uiso 1 1 calc R U . . .
C33 C 0.6588(12) -0.4676(17) 0.5025(14) 0.064(7) Uani 1 1 d . . . . .
H33A H 0.681682 -0.542282 0.476274 0.097 Uiso 1 1 calc R U . . .
H33B H 0.604254 -0.483994 0.509979 0.097 Uiso 1 1 calc R U . . .
H33C H 0.683788 -0.456422 0.550821 0.097 Uiso 1 1 calc R U . . .
C15 C 0.4366(11) 1.1537(14) -0.0087(13) 0.058(7) Uani 1 1 d . . . . .
H15A H 0.449591 1.138651 -0.060982 0.086 Uiso 1 1 calc R U . . .
H15B H 0.472360 1.217118 0.012900 0.086 Uiso 1 1 calc R U . . .
H15C H 0.384535 1.188508 -0.005260 0.086 Uiso 1 1 calc R U . . .
C13 C 0.2207(9) 0.8930(16) -0.0326(12) 0.058(6) Uani 1 1 d . . . . .
H13A H 0.227016 0.884003 -0.086544 0.087 Uiso 1 1 calc R U . . .
H13B H 0.171429 0.934551 -0.021976 0.087 Uiso 1 1 calc R U . . .
H13C H 0.222371 0.806031 -0.009370 0.087 Uiso 1 1 calc R U . . .
C29 C 0.5783(11) 0.8754(18) 0.1998(14) 0.071(7) Uani 1 1 d . . . . .
H29A H 0.538043 0.838408 0.168219 0.107 Uiso 1 1 calc R U . . .
H29B H 0.592668 0.962312 0.180987 0.107 Uiso 1 1 calc R U . . .
H29C H 0.559505 0.883502 0.250904 0.107 Uiso 1 1 calc R U . . .
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'
loop_
_axis.id
_axis.type
_axis.equipment
_axis.parity
_axis.depends_on
_axis.zero
_axis.vector[1]
_axis.vector[2]
_axis.vector[3]
source . source . . . 0.99999993 0.00000000 0.00037559
omega rotation goniometer -1 . 0.36226000 0.00000000 0.00000000 1.00000000
kappa rotation goniometer -1 omega -0.01457000 -0.76608180 0.00000000 0.64274309
phi rotation goniometer -1 kappa . 0.00014120 0.00000000 0.99999999
theta rotation goniometer -1 . 0.42200000 0.00000000 0.00000000 1.00000000
matrixX general general . phi . 1.00000000 0.00000000 0.00000000
matrixY general general . phi . 0.00000000 1.00000000 0.00000000
matrixZ general general . phi . 0.00000000 0.00000000 1.00000000
dacX translation general . phi . 0.00000000 1.00000000 0.00000000
dacY translation general . phi . -1.00000000 0.00000000 0.00000000
dacZ translation general . phi . 0.00000000 0.00000000 1.00000000
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 Au2 P2 173.8(8) . . ?
C1 Au1 P1 175.9(9) . . ?
C10 P1 Au1 112.7(6) . . ?
C12 P1 Au1 114.9(7) . . ?
C12 P1 C10 105.0(9) . . ?
C12 P1 C14 103.3(10) . . ?
C14 P1 Au1 114.9(6) . . ?
C14 P1 C10 104.7(8) . . ?
C30 P2 Au2 113.1(7) . . ?
C32 P2 Au2 115.1(7) . . ?
C32 P2 C30 105.8(9) . . ?
C34 P2 Au2 111.7(7) . . ?
C34 P2 C30 102.6(9) . . ?
C34 P2 C32 107.6(9) . . ?
C24 C23 C22 121.8(17) . . ?
C28 C23 C22 123.0(17) . . ?
C28 C23 C24 115(2) . . ?
C22 C21 Au2 178(3) . . ?
O2 C26 C27 126.2(17) . . ?
O2 C26 C25 116.8(17) . . ?
C27 C26 C25 117(2) . . ?
C21 C22 C23 177(3) . . ?
C26 O2 C29 117.0(15) . . ?
C2 C1 Au1 171(3) . . ?
C1 C2 C3 176(4) . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.6(16) . . ?
C28 C27 H27 119.7 . . ?
C23 C24 H24 118.5 . . ?
C25 C24 C23 123.0(17) . . ?
C25 C24 H24 118.5 . . ?
C23 C28 C27 123.2(17) . . ?
C23 C28 H28 118.4 . . ?
C27 C28 H28 118.4 . . ?
C26 C25 H25 119.5 . . ?
C24 C25 C26 121.0(16) . . ?
C24 C25 H25 119.5 . . ?
C8 C7 H7 120.9 . . ?
C6 C7 H7 120.9 . . ?
C6 C7 C8 118.2(18) . . ?
C7 C8 H8 119.0 . . ?
C3 C8 C7 121.9(18) . . ?
C3 C8 H8 119.0 . . ?
C8 C3 C2 120(2) . . ?
C4 C3 C2 123.8(18) . . ?
C4 C3 C8 116(2) . . ?
P1 C10 H10A 108.7 . . ?
P1 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 P1 114.3(14) . . ?
C11 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
P2 C30 H30A 109.0 . . ?
P2 C30 H30B 109.0 . . ?
C31 C30 P2 113.1(13) . . ?
C31 C30 H30A 109.0 . . ?
C31 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C9 O1 C6 119.6(17) . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.5(17) . . ?
C5 C4 H4 119.3 . . ?
P2 C32 H32A 108.7 . . ?
P2 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C33 C32 P2 114.3(14) . . ?
C33 C32 H32A 108.7 . . ?
C33 C32 H32B 108.7 . . ?
P1 C12 H12A 108.9 . . ?
P1 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 P1 113.2(13) . . ?
C13 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
P1 C14 H14A 108.6 . . ?
P1 C14 H14B 108.6 . . ?
H14A C14 H14B 107.5 . . ?
C15 C14 P1 114.8(13) . . ?
C15 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
P2 C34 H34A 109.5 . . ?
P2 C34 H34B 109.5 . . ?
C35 C34 P2 110.6(14) . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C7 C6 O1 113(2) . . ?
C7 C6 C5 122(2) . . ?
C5 C6 O1 125(2) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.6(16) . . ?
C6 C5 H5 120.2 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O2 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
O2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au2 P2 2.296(9) . ?
Au2 C21 1.99(3) . ?
Au1 P1 2.306(10) . ?
Au1 C1 2.04(3) . ?
P1 C10 1.878(18) . ?
P1 C12 1.779(15) . ?
P1 C14 1.784(17) . ?
P2 C30 1.843(18) . ?
P2 C32 1.822(17) . ?
P2 C34 1.760(17) . ?
C23 C22 1.43(4) . ?
C23 C24 1.40(2) . ?
C23 C28 1.35(2) . ?
C21 C22 1.22(4) . ?
C26 O2 1.37(3) . ?
C26 C27 1.37(3) . ?
C26 C25 1.39(2) . ?
O2 C29 1.40(2) . ?
C1 C2 1.17(4) . ?
C2 C3 1.48(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.40(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.36(2) . ?
C28 H28 0.9300 . ?
C25 H25 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.41(3) . ?
C7 C6 1.32(3) . ?
C8 H8 0.9300 . ?
C8 C3 1.39(3) . ?
C3 C4 1.34(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.53(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C30 1.53(2) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
O1 C9 1.38(2) . ?
O1 C6 1.41(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.41(2) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.52(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.50(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.54(2) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 C34 1.55(2) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C6 C5 1.32(3) . ?
C5 H5 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au2 P2 C30 C31 42.3(14) . . . . ?
Au2 P2 C32 C33 -174.7(12) . . . . ?
Au2 P2 C34 C35 60.2(13) . . . . ?
Au1 P1 C10 C11 32.3(14) . . . . ?
Au1 P1 C12 C13 -58.2(17) . . . . ?
Au1 P1 C14 C15 -174.7(12) . . . . ?
C23 C24 C25 C26 -3(3) . . . . ?
C26 C27 C28 C23 0(3) . . . . ?
C22 C23 C24 C25 -179(2) . . . . ?
C22 C23 C28 C27 -179(2) . . . . ?
O2 C26 C27 C28 178(2) . . . . ?
O2 C26 C25 C24 -176(2) . . . . ?
C2 C3 C4 C5 -178(2) . . . . ?
C27 C26 O2 C29 10(4) . . . . ?
C27 C26 C25 C24 4(3) . . . . ?
C24 C23 C28 C27 1(3) . . . . ?
C28 C23 C24 C25 1(4) . . . . ?
C25 C26 O2 C29 -171(2) . . . . ?
C25 C26 C27 C28 -2(3) . . . . ?
C7 C8 C3 C2 -180(2) . . . . ?
C7 C8 C3 C4 1(3) . . . . ?
C7 C6 C5 C4 1(4) . . . . ?
C8 C7 C6 O1 -180(2) . . . . ?
C8 C7 C6 C5 2(4) . . . . ?
C8 C3 C4 C5 1(3) . . . . ?
C3 C4 C5 C6 -2(3) . . . . ?
C10 P1 C12 C13 66.3(17) . . . . ?
C10 P1 C14 C15 61.0(15) . . . . ?
C30 P2 C32 C33 59.6(15) . . . . ?
C30 P2 C34 C35 -178.4(11) . . . . ?
O1 C6 C5 C4 -178(2) . . . . ?
C32 P2 C30 C31 169.2(13) . . . . ?
C32 P2 C34 C35 -67.1(14) . . . . ?
C12 P1 C10 C11 -93.5(14) . . . . ?
C12 P1 C14 C15 -48.7(16) . . . . ?
C14 P1 C10 C11 158.0(13) . . . . ?
C14 P1 C12 C13 175.8(15) . . . . ?
C9 O1 C6 C7 -169(2) . . . . ?
C9 O1 C6 C5 9(4) . . . . ?
C34 P2 C30 C31 -78.2(15) . . . . ?
C34 P2 C32 C33 -49.5(17) . . . . ?
C6 C7 C8 C3 -3(3) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.48(4)
2 0.52(4)
