#------------------------------------------------------------------------------
#$Date: 2025-03-04 07:27:41 +0200 (Tue, 04 Mar 2025) $
#$Revision: 297969 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/82/7718254.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_7718254
loop_
_publ_author_name
'Luginin, Maksim'
'Snetkov, Dmitry'
'Sizova, Anastasia'
'Paderina, Aleksandra'
'Sizov, Vladimir'
'Grachova, Elena'
_publ_section_title
;
 Cyclometalated Au(III) complexes with alkynylphosphine oxide ligands:
 synthesis and photophysical properties.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2950
_journal_page_last               2963
_journal_paper_doi               10.1039/d4dt03250k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C31 H21 Au N O P'
_chemical_formula_sum            'C31 H21 Au N O P'
_chemical_formula_weight         651.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-10-20
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-07-15 deposited with the CCDC.	2025-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                101.2010(10)
_cell_angle_beta                 103.0650(10)
_cell_angle_gamma                110.1950(10)
_cell_formula_units_Z            2
_cell_length_a                   8.33300(10)
_cell_length_b                   11.2128(2)
_cell_length_c                   14.25730(10)
_cell_measurement_reflns_used    11158
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.1500
_cell_measurement_theta_min      3.3410
_cell_volume                     1162.62(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     95.00 177.00   0.50    0.10    --  105.93  45.00-180.00  164
  2  ω     97.00 155.00   0.50    0.10    --  105.93  15.00   0.00  116
  3  ω     99.00 175.00   0.50    0.10    --  105.93  30.00  30.00  152
  4  ω    120.00 176.00   0.50    0.10    --  105.93  39.00  81.00  112
  5  ω     59.00 117.00   0.50    0.05    --   47.38  39.00  81.00  116
  6  ω    -20.00  26.00   0.50    0.05    --   47.38 -19.00 150.00   92
  7  ω    -15.00  10.00   0.50    0.05    --   47.38 -57.00  60.00   50
  8  ω     23.00  62.00   0.50    0.05    --   47.38 -57.00  60.00   78
  9  ω    -17.00  44.00   0.50    0.05    --   47.38 -39.00 -72.00  122
 10  ω     42.00  67.00   0.50    0.10    --  105.93 -61.00  30.00   50
 11  ω     39.00  65.00   0.50    0.10    --  105.93 -61.00  90.00   52
 12  ω     34.00  59.00   0.50    0.10    --  105.93 -61.00   0.00   50
 13  ω     41.00  67.00   0.50    0.10    --  105.93 -61.00-180.00   52
 14  ω     34.00  71.00   0.50    0.10    --  105.93 -61.00-150.00   74
 15  ω     60.00 112.00   0.50    0.10    --  105.93-125.00   0.00  104
 16  ω     33.00 103.00   0.50    0.10    --  105.93 -94.00   0.00  140
 17  ω     38.00  64.00   0.50    0.10    --  105.93 -94.00  90.00   52
 18  ω     62.00 105.00   0.50    0.10    --  105.93 -94.00 150.00   86
 19  ω     48.00  98.00   0.50    0.10    --  105.93 -94.00 -90.00  100
 20  ω     72.00 100.00   0.50    0.10    --  105.93 -94.00-150.00   56
 21  ω     37.00  63.00   0.50    0.10    --  105.93 -94.00-150.00   52
 22  ω     37.00 112.00   0.50    0.10    --  105.93-125.00-180.00  150
 23  ω     20.00  46.00   0.50    0.05    --   47.38-125.00-180.00   52
 24  ω     63.00  89.00   0.50    0.05    --   47.38-125.00-150.00   52
 25  ω     55.00  95.00   0.50    0.05    --   47.38-125.00-180.00   80
 26  ω   -110.00 -84.00   0.50    0.10    -- -105.93 125.00-120.00   52
 27  ω   -111.00 -85.00   0.50    0.10    -- -105.93 125.00 -30.00   52
 28  ω   -110.00 -35.00   0.50    0.10    -- -105.93 125.00  60.00  150
 29  ω   -109.00 -74.00   0.50    0.10    -- -105.93 125.00  90.00   70
 30  ω   -100.00 -70.00   0.50    0.10    -- -105.93  77.00  60.00   60
 31  ω    -65.00 -39.00   0.50    0.10    -- -105.93  77.00  60.00   52
 32  ω    -65.00 -34.00   0.50    0.10    -- -105.93  61.00   0.00   62
 33  ω    -66.00 -37.00   0.50    0.10    -- -105.93  61.00-120.00   58
 34  ω    -35.00  -9.00   0.50    0.05    --  -47.38  39.00  81.00   52
 35  ω   -163.00 -93.00   0.50    0.10    -- -105.93 -30.00 150.00  140
 36  ω   -168.00 -95.00   0.50    0.10    -- -105.93 -45.00 -90.00  146
 37  ω   -120.00 -93.00   0.50    0.10    -- -105.93 -39.00 -72.00   54
 38  ω   -176.00-150.00   0.50    0.10    -- -105.93 -30.00-180.00   52
 39  ω   -120.00 -53.00   0.50    0.05    --  -47.38 -39.00 -72.00  134
 40  ω   -120.00 -76.00   0.50    0.05    --  -47.38-125.00-120.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1099671000
_diffrn_orient_matrix_UB_12      -0.1490963000
_diffrn_orient_matrix_UB_13      -0.0570750000
_diffrn_orient_matrix_UB_21      0.1749182000
_diffrn_orient_matrix_UB_22      -0.0154376000
_diffrn_orient_matrix_UB_23      -0.0047429000
_diffrn_orient_matrix_UB_31      0.0221664000
_diffrn_orient_matrix_UB_32      -0.0323949000
_diffrn_orient_matrix_UB_33      0.1011058000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12886
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.443
_diffrn_reflns_theta_max         67.443
_diffrn_reflns_theta_min         3.334
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.740
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.103a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_description       prism
_exptl_crystal_F_000             632
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.216
_refine_diff_density_min         -1.431
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4173
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0262
_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)+(0.0424P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0663
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4101
_reflns_number_total             4173
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03250k3.cif
_cod_data_source_block           0ver0-23725_mel2011n0p
_cod_database_code               7718254
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C31 H21 Au N O P'
_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.
;
_shelx_estimated_absorpt_t_max   0.429
_shelx_estimated_absorpt_t_min   0.269
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C27(H27), C31(H31), C5(H5), C30(H30), C3(H3), C22(H22), C29(H29),
 C21(H21), C28(H28), C10(H10), C23(H23), C8(H8), C16(H16), C24(H24), C13(H13),
 C4(H4), C2(H2), C14(H14), C15(H15), C9(H9)
;
_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 1.670
_oxdiff_exptl_absorpt_empirical_full_min 0.495
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Au1 Au 0.69475(2) 0.53277(2) 0.12200(2) 0.01138(8) Uani 1 1 d . . . . .
P1 P 0.56537(12) 0.81000(9) 0.38098(6) 0.01263(18) Uani 1 1 d . . . . .
O1 O 0.5164(3) 0.9187(2) 0.35751(18) 0.0172(5) Uani 1 1 d . . . . .
N1 N 0.7345(4) 0.4111(3) 0.0148(2) 0.0156(6) Uani 1 1 d . . . . .
C1 C 0.7551(5) 0.6569(4) 0.0326(2) 0.0147(7) Uani 1 1 d . . . . .
C6 C 0.7923(5) 0.5942(4) -0.0512(3) 0.0162(7) Uani 1 1 d . . . . .
C25 C 0.2165(5) 0.6926(4) 0.3876(3) 0.0169(7) Uani 1 1 d . . . . .
H25 H 0.2088 0.7740 0.3831 0.020 Uiso 1 1 calc R U . . .
C27 C 0.7391(5) 0.9319(4) 0.5846(3) 0.0179(7) Uani 1 1 d . . . . .
H27 H 0.6365 0.9512 0.5839 0.022 Uiso 1 1 calc R U . . .
C17 C 0.6479(5) 0.3695(4) 0.1771(3) 0.0188(8) Uani 1 1 d . . . . .
C31 C 0.9032(5) 0.8359(3) 0.4969(3) 0.0152(7) Uani 1 1 d . . . . .
H31 H 0.9117 0.7889 0.4364 0.018 Uiso 1 1 calc R U . . .
C7 C 0.7800(5) 0.4578(4) -0.0599(2) 0.0158(7) Uani 1 1 d . . . . .
C26 C 0.7512(5) 0.8623(3) 0.4952(2) 0.0136(7) Uani 1 1 d . . . . .
C12 C 0.6628(5) 0.2652(4) 0.1135(3) 0.0191(7) Uani 1 1 d . . . . .
C20 C 0.3782(5) 0.6793(4) 0.3946(2) 0.0149(7) Uani 1 1 d . . . . .
C11 C 0.7100(5) 0.2883(3) 0.0226(3) 0.0181(7) Uani 1 1 d . . . . .
C5 C 0.8385(6) 0.6595(4) -0.1206(3) 0.0234(9) Uani 1 1 d . . . . .
H5 H 0.8633 0.6167 -0.1765 0.028 Uiso 1 1 calc R U . . .
C30 C 1.0431(5) 0.8786(4) 0.5874(3) 0.0175(7) Uani 1 1 d . . . . .
H30 H 1.1477 0.8619 0.5886 0.021 Uiso 1 1 calc R U . . .
C3 C 0.8133(6) 0.8511(4) -0.0255(3) 0.0256(9) Uani 1 1 d . . . . .
H3 H 0.8209 0.9392 -0.0170 0.031 Uiso 1 1 calc R U . . .
C18 C 0.6541(5) 0.6516(4) 0.2262(3) 0.0164(8) Uani 1 1 d . . . . .
C22 C 0.2422(5) 0.4566(4) 0.4051(3) 0.0211(8) Uani 1 1 d . . . . .
H22 H 0.2512 0.3762 0.4114 0.025 Uiso 1 1 calc R U . . .
C29 C 1.0289(5) 0.9449(4) 0.6748(3) 0.0217(8) Uani 1 1 d . . . . .
H29 H 1.1231 0.9725 0.7366 0.026 Uiso 1 1 calc R U . . .
C19 C 0.6256(5) 0.7229(4) 0.2889(2) 0.0151(7) Uani 1 1 d . . . . .
C21 C 0.3916(5) 0.5623(4) 0.4055(3) 0.0183(7) Uani 1 1 d . . . . .
H21 H 0.5035 0.5545 0.4133 0.022 Uiso 1 1 calc R U . . .
C28 C 0.8781(6) 0.9719(4) 0.6737(3) 0.0213(8) Uani 1 1 d . . . . .
H28 H 0.8704 1.0183 0.7346 0.026 Uiso 1 1 calc R U . . .
C10 C 0.7319(5) 0.2030(4) -0.0525(3) 0.0249(8) Uani 1 1 d . . . . .
H10 H 0.7146 0.1154 -0.0505 0.030 Uiso 1 1 calc R U . . .
C23 C 0.0795(5) 0.4692(4) 0.3952(3) 0.0194(8) Uani 1 1 d . . . . .
H23 H -0.0231 0.3966 0.3942 0.023 Uiso 1 1 calc R U . . .
C8 C 0.8063(5) 0.3740(4) -0.1344(3) 0.0222(8) Uani 1 1 d . . . . .
H8 H 0.8422 0.4041 -0.1873 0.027 Uiso 1 1 calc R U . . .
C16 C 0.6020(5) 0.3518(4) 0.2627(3) 0.0238(8) Uani 1 1 d . . . . .
H16 H 0.5891 0.4213 0.3061 0.029 Uiso 1 1 calc R U . . .
C24 C 0.0657(6) 0.5873(4) 0.3869(3) 0.0217(8) Uani 1 1 d . . . . .
H24 H -0.0454 0.5960 0.3809 0.026 Uiso 1 1 calc R U . . .
C13 C 0.6343(5) 0.1438(4) 0.1347(3) 0.0275(9) Uani 1 1 d . . . . .
H13 H 0.6455 0.0736 0.0911 0.033 Uiso 1 1 calc R U . . .
C4 C 0.8481(5) 0.7882(4) -0.1077(3) 0.0254(9) Uani 1 1 d . . . . .
H4 H 0.8787 0.8332 -0.1552 0.030 Uiso 1 1 calc R U . . .
C2 C 0.7673(5) 0.7861(4) 0.0444(3) 0.0181(7) Uani 1 1 d . . . . .
H2 H 0.7441 0.8302 0.1005 0.022 Uiso 1 1 calc R U . . .
C14 C 0.5889(6) 0.1288(4) 0.2215(3) 0.0302(10) Uani 1 1 d . . . . .
H14 H 0.5676 0.0471 0.2369 0.036 Uiso 1 1 calc R U . . .
C15 C 0.5747(6) 0.2314(5) 0.2849(3) 0.0308(10) Uani 1 1 d . . . . .
H15 H 0.5461 0.2204 0.3444 0.037 Uiso 1 1 calc R U . . .
C9 C 0.7799(6) 0.2470(5) -0.1313(3) 0.0285(10) Uani 1 1 d . . . . .
H9 H 0.7945 0.1885 -0.1834 0.034 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 0.0181 0.0091 '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 -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 Au1 C1 81.21(14) . . ?
N1 Au1 C17 80.85(15) . . ?
C1 Au1 C17 162.06(17) . . ?
C18 Au1 N1 179.57(11) . . ?
C18 Au1 C1 98.68(15) . . ?
C18 Au1 C17 99.26(16) . . ?
O1 P1 C26 114.50(15) . . ?
O1 P1 C20 111.95(16) . . ?
O1 P1 C19 116.00(15) . . ?
C26 P1 C20 106.19(15) . . ?
C19 P1 C26 104.28(17) . . ?
C19 P1 C20 102.76(17) . . ?
C7 N1 Au1 117.3(3) . . ?
C7 N1 C11 125.4(3) . . ?
C11 N1 Au1 117.3(3) . . ?
C6 C1 Au1 110.8(2) . . ?
C2 C1 Au1 130.5(3) . . ?
C2 C1 C6 118.7(3) . . ?
C1 C6 C7 116.7(3) . . ?
C5 C6 C1 120.9(3) . . ?
C5 C6 C7 122.4(4) . . ?
C20 C25 H25 119.8 . . ?
C20 C25 C24 120.4(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
C28 C27 C26 119.2(3) . . ?
C12 C17 Au1 111.3(3) . . ?
C16 C17 Au1 129.6(3) . . ?
C16 C17 C12 119.0(3) . . ?
C26 C31 H31 120.0 . . ?
C26 C31 C30 120.0(3) . . ?
C30 C31 H31 120.0 . . ?
N1 C7 C6 113.9(3) . . ?
N1 C7 C8 117.6(3) . . ?
C8 C7 C6 128.5(3) . . ?
C27 C26 P1 117.7(3) . . ?
C31 C26 P1 122.4(3) . . ?
C31 C26 C27 119.9(3) . . ?
C17 C12 C11 117.0(3) . . ?
C17 C12 C13 121.4(4) . . ?
C13 C12 C11 121.5(4) . . ?
C25 C20 P1 119.8(3) . . ?
C21 C20 P1 120.3(3) . . ?
C21 C20 C25 119.7(3) . . ?
N1 C11 C12 113.4(3) . . ?
N1 C11 C10 117.5(3) . . ?
C10 C11 C12 129.1(3) . . ?
C6 C5 H5 120.3 . . ?
C6 C5 C4 119.4(4) . . ?
C4 C5 H5 120.3 . . ?
C31 C30 H30 120.1 . . ?
C29 C30 C31 119.7(3) . . ?
C29 C30 H30 120.1 . . ?
C4 C3 H3 119.7 . . ?
C4 C3 C2 120.5(4) . . ?
C2 C3 H3 119.7 . . ?
C19 C18 Au1 178.7(4) . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.6(3) . . ?
C23 C22 H22 120.2 . . ?
C30 C29 H29 119.7 . . ?
C30 C29 C28 120.6(3) . . ?
C28 C29 H29 119.7 . . ?
C18 C19 P1 173.4(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(4) . . ?
C22 C21 H21 119.8 . . ?
C27 C28 C29 120.5(4) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C11 C10 H10 120.3 . . ?
C11 C10 C9 119.3(4) . . ?
C9 C10 H10 120.3 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.5(4) . . ?
C24 C23 H23 119.7 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.5(4) . . ?
C9 C8 H8 120.3 . . ?
C17 C16 H16 120.0 . . ?
C17 C16 C15 119.9(4) . . ?
C15 C16 H16 120.0 . . ?
C25 C24 C23 119.3(4) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C12 C13 H13 120.8 . . ?
C14 C13 C12 118.4(4) . . ?
C14 C13 H13 120.8 . . ?
C5 C4 H4 119.9 . . ?
C3 C4 C5 120.3(4) . . ?
C3 C4 H4 119.9 . . ?
C1 C2 C3 120.2(4) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.5(4) . . ?
C15 C14 H14 119.7 . . ?
C16 C15 H15 119.7 . . ?
C14 C15 C16 120.7(4) . . ?
C14 C15 H15 119.7 . . ?
C10 C9 H9 119.7 . . ?
C8 C9 C10 120.7(4) . . ?
C8 C9 H9 119.7 . . ?
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 N1 2.009(3) . ?
Au1 C1 2.076(3) . ?
Au1 C17 2.080(4) . ?
Au1 C18 1.967(4) . ?
P1 O1 1.485(3) . ?
P1 C26 1.804(3) . ?
P1 C20 1.813(4) . ?
P1 C19 1.751(4) . ?
N1 C7 1.347(5) . ?
N1 C11 1.351(5) . ?
C1 C6 1.417(5) . ?
C1 C2 1.390(5) . ?
C6 C7 1.475(5) . ?
C6 C5 1.387(5) . ?
C25 H25 0.9500 . ?
C25 C20 1.390(5) . ?
C25 C24 1.393(6) . ?
C27 H27 0.9500 . ?
C27 C26 1.404(5) . ?
C27 C28 1.382(5) . ?
C17 C12 1.394(6) . ?
C17 C16 1.388(6) . ?
C31 H31 0.9500 . ?
C31 C26 1.393(5) . ?
C31 C30 1.396(5) . ?
C7 C8 1.385(5) . ?
C12 C11 1.480(6) . ?
C12 C13 1.404(5) . ?
C20 C21 1.389(5) . ?
C11 C10 1.380(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.390(6) . ?
C30 H30 0.9500 . ?
C30 C29 1.374(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(7) . ?
C3 C2 1.391(6) . ?
C18 C19 1.201(6) . ?
C22 H22 0.9500 . ?
C22 C21 1.389(5) . ?
C22 C23 1.390(6) . ?
C29 H29 0.9500 . ?
C29 C28 1.388(6) . ?
C21 H21 0.9500 . ?
C28 H28 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.396(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.394(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.376(7) . ?
C16 H16 0.9500 . ?
C16 C15 1.401(6) . ?
C24 H24 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.397(7) . ?
C4 H4 0.9500 . ?
C2 H2 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.376(7) . ?
C15 H15 0.9500 . ?
C9 H9 0.9500 . ?
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 N1 C7 C6 -0.5(4) . . . . ?
Au1 N1 C7 C8 -179.5(3) . . . . ?
Au1 N1 C11 C12 -2.1(4) . . . . ?
Au1 N1 C11 C10 178.1(3) . . . . ?
Au1 C1 C6 C7 0.6(4) . . . . ?
Au1 C1 C6 C5 -179.1(3) . . . . ?
Au1 C1 C2 C3 178.9(3) . . . . ?
Au1 C17 C12 C11 0.9(4) . . . . ?
Au1 C17 C12 C13 -179.1(3) . . . . ?
Au1 C17 C16 C15 179.3(3) . . . . ?
P1 C20 C21 C22 -173.0(3) . . . . ?
O1 P1 C26 C27 54.3(3) . . . . ?
O1 P1 C26 C31 -125.7(3) . . . . ?
O1 P1 C20 C25 -3.0(3) . . . . ?
O1 P1 C20 C21 172.8(3) . . . . ?
N1 C7 C8 C9 2.0(5) . . . . ?
N1 C11 C10 C9 0.8(5) . . . . ?
C1 C6 C7 N1 -0.1(5) . . . . ?
C1 C6 C7 C8 178.8(4) . . . . ?
C1 C6 C5 C4 -0.1(6) . . . . ?
C6 C1 C2 C3 0.7(5) . . . . ?
C6 C7 C8 C9 -176.9(4) . . . . ?
C6 C5 C4 C3 0.5(6) . . . . ?
C25 C20 C21 C22 2.7(5) . . . . ?
C17 C12 C11 N1 0.7(5) . . . . ?
C17 C12 C11 C10 -179.5(4) . . . . ?
C17 C12 C13 C14 0.4(6) . . . . ?
C17 C16 C15 C14 -1.5(6) . . . . ?
C31 C30 C29 C28 -1.2(5) . . . . ?
C7 N1 C11 C12 179.3(3) . . . . ?
C7 N1 C11 C10 -0.5(5) . . . . ?
C7 C6 C5 C4 -179.8(3) . . . . ?
C7 C8 C9 C10 -1.8(6) . . . . ?
C26 P1 C20 C25 122.7(3) . . . . ?
C26 P1 C20 C21 -61.6(3) . . . . ?
C26 C27 C28 C29 0.6(5) . . . . ?
C26 C31 C30 C29 1.0(5) . . . . ?
C12 C17 C16 C15 1.2(6) . . . . ?
C12 C11 C10 C9 -179.0(4) . . . . ?
C12 C13 C14 C15 -0.7(6) . . . . ?
C20 P1 C26 C27 -69.7(3) . . . . ?
C20 P1 C26 C31 110.2(3) . . . . ?
C20 C25 C24 C23 1.1(5) . . . . ?
C11 N1 C7 C6 178.2(3) . . . . ?
C11 N1 C7 C8 -0.9(5) . . . . ?
C11 C12 C13 C14 -179.6(3) . . . . ?
C11 C10 C9 C8 0.3(6) . . . . ?
C5 C6 C7 N1 179.6(3) . . . . ?
C5 C6 C7 C8 -1.5(6) . . . . ?
C30 C31 C26 P1 -179.9(3) . . . . ?
C30 C31 C26 C27 0.0(5) . . . . ?
C30 C29 C28 C27 0.4(6) . . . . ?
C22 C23 C24 C25 0.6(6) . . . . ?
C19 P1 C26 C27 -177.9(3) . . . . ?
C19 P1 C26 C31 2.1(3) . . . . ?
C19 P1 C20 C25 -128.1(3) . . . . ?
C19 P1 C20 C21 47.6(3) . . . . ?
C21 C22 C23 C24 -0.7(6) . . . . ?
C28 C27 C26 P1 179.2(3) . . . . ?
C28 C27 C26 C31 -0.8(5) . . . . ?
C23 C22 C21 C20 -1.0(5) . . . . ?
C16 C17 C12 C11 179.3(3) . . . . ?
C16 C17 C12 C13 -0.7(6) . . . . ?
C24 C25 C20 P1 173.0(3) . . . . ?
C24 C25 C20 C21 -2.8(5) . . . . ?
C13 C12 C11 N1 -179.3(3) . . . . ?
C13 C12 C11 C10 0.5(6) . . . . ?
C13 C14 C15 C16 1.2(6) . . . . ?
C4 C3 C2 C1 -0.2(6) . . . . ?
C2 C1 C6 C7 179.2(3) . . . . ?
C2 C1 C6 C5 -0.5(5) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
