# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2504116'
loop_
_audit_author_name
_audit_author_address
c
;Yunnan Normal University
China
;
_audit_update_record             
;
2025-11-19 deposited with the CCDC.	2026-01-26 downloaded from the CCDC.
;
_audit_creation_date             2023-04-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C29 H26 Au O2 P)'
_chemical_formula_sum            'C58 H52 Au2 O4 P2'
_chemical_formula_weight         1268.87
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.434(2)
_cell_length_b                   10.785(2)
_cell_length_c                   13.251(3)
_cell_angle_alpha                92.47(3)
_cell_angle_beta                 110.71(3)
_cell_angle_gamma                110.25(3)
_cell_volume                     1285.2(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    11902
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.997
_cell_measurement_theta_min      3.197
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.809
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0936
_diffrn_reflns_av_unetI/netI     0.1252
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9554
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.197
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3083
_reflns_number_total             4431
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.282
_refine_diff_density_min         -2.073
_refine_diff_density_rms         0.219
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4431
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0709
_refine_ls_restrained_S_all      1.038
_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)+(0.1189P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1812
_refine_ls_wR_factor_ref         0.2190
_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. Restrained distances
 C9-C10
 1.47 with sigma of 0.02
3. Rigid bond restraints
 C9, C10, C11, O2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(O2)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29)
5.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.34498(6) 0.43644(5) 0.14651(4) 0.0648(3) Uani 1 1 d . . . . .
P1 P 0.5906(4) 0.5689(4) 0.2336(3) 0.0575(8) Uani 1 1 d . . . . .
O1 O -0.5323(13) -0.0779(13) -0.3377(9) 0.092(3) Uani 1 1 d . . . . .
O2 O -0.714(2) -0.202(2) -0.5483(15) 0.153(6) Uani 1 1 d . U . . .
C1 C 0.1292(19) 0.3130(15) 0.0578(11) 0.063(3) Uani 1 1 d . . . . .
C2 C 0.014(2) 0.2432(17) -0.0067(15) 0.077(4) Uani 1 1 d . . . . .
C3 C -0.1320(16) 0.1638(15) -0.0905(12) 0.069(4) Uani 1 1 d . . . . .
C4 C -0.172(2) 0.0267(18) -0.1284(14) 0.089(5) Uani 1 1 d . . . . .
H4 H -0.1044 -0.0125 -0.0959 0.106 Uiso 1 1 calc R . . . .
C5 C -0.3007(17) -0.0492(16) -0.2085(14) 0.077(4) Uani 1 1 d . . . . .
H5 H -0.3219 -0.1390 -0.2328 0.093 Uiso 1 1 calc R . . . .
C6 C -0.3998(16) 0.0056(15) -0.2538(12) 0.067(4) Uani 1 1 d . . . . .
C7 C -0.3697(17) 0.1340(16) -0.2176(13) 0.077(4) Uani 1 1 d . . . . .
H7 H -0.4399 0.1703 -0.2498 0.092 Uiso 1 1 calc R . . . .
C8 C -0.2413(16) 0.2114(16) -0.1365(13) 0.081(5) Uani 1 1 d . . . . .
H8 H -0.2257 0.2992 -0.1107 0.097 Uiso 1 1 calc R . . . .
C9 C -0.627(2) -0.027(2) -0.4095(17) 0.105(5) Uani 1 1 d D U . . .
H9A H -0.5733 0.0340 -0.4458 0.126 Uiso 1 1 calc R . . . .
H9B H -0.6594 0.0230 -0.3684 0.126 Uiso 1 1 calc R . . . .
C10 C -0.762(3) -0.140(2) -0.4957(19) 0.133(7) Uani 1 1 d D U . . .
H10A H -0.8176 -0.2012 -0.4605 0.160 Uiso 1 1 calc R . . . .
H10B H -0.8267 -0.1033 -0.5452 0.160 Uiso 1 1 calc R . . . .
C11 C -0.842(4) -0.329(3) -0.616(3) 0.197(11) Uani 1 1 d . U . . .
H11A H -0.8046 -0.3923 -0.6358 0.295 Uiso 1 1 calc GR . . . .
H11B H -0.9030 -0.3097 -0.6816 0.295 Uiso 1 1 calc GR . . . .
H11C H -0.8998 -0.3673 -0.5745 0.295 Uiso 1 1 calc GR . . . .
C12 C 0.7049(14) 0.4808(13) 0.2122(10) 0.054(3) Uani 1 1 d . . . . .
C13 C 0.6839(19) 0.3574(16) 0.2431(14) 0.083(5) Uani 1 1 d . . . . .
H13 H 0.6158 0.3228 0.2750 0.100 Uiso 1 1 calc R . . . .
C14 C 0.7644(18) 0.2839(15) 0.2268(13) 0.074(4) Uani 1 1 d . . . . .
H14 H 0.7552 0.2033 0.2518 0.089 Uiso 1 1 calc R . . . .
C15 C 0.855(2) 0.3311(17) 0.1748(14) 0.079(5) Uani 1 1 d . . . . .
H15 H 0.9061 0.2811 0.1622 0.095 Uiso 1 1 calc R . . . .
C16 C 0.8741(17) 0.4539(16) 0.1387(11) 0.074(4) Uani 1 1 d . . . . .
H16 H 0.9375 0.4848 0.1024 0.089 Uiso 1 1 calc R . . . .
C17 C 0.7966(17) 0.5298(14) 0.1579(11) 0.064(3) Uani 1 1 d . . . . .
H17 H 0.8072 0.6114 0.1343 0.077 Uiso 1 1 calc R . . . .
C18 C 0.6497(16) 0.7229(14) 0.1858(11) 0.062(3) Uani 1 1 d . . . . .
C19 C 0.567(2) 0.7359(17) 0.0846(16) 0.084(5) Uani 1 1 d . . . . .
H19 H 0.4779 0.6658 0.0417 0.101 Uiso 1 1 calc R . . . .
C20 C 0.616(3) 0.855(3) 0.0434(18) 0.119(8) Uani 1 1 d . . . . .
H20 H 0.5573 0.8650 -0.0247 0.143 Uiso 1 1 calc R . . . .
C21 C 0.750(4) 0.954(2) 0.106(2) 0.126(9) Uani 1 1 d . . . . .
H21 H 0.7858 1.0299 0.0772 0.151 Uiso 1 1 calc R . . . .
C22 C 0.831(3) 0.946(3) 0.205(2) 0.129(8) Uani 1 1 d . . . . .
H22 H 0.9194 1.0175 0.2469 0.155 Uiso 1 1 calc R . . . .
C23 C 0.781(2) 0.825(2) 0.2471(16) 0.097(5) Uani 1 1 d . . . . .
H23 H 0.8382 0.8176 0.3166 0.116 Uiso 1 1 calc R . . . .
C24 C 0.6560(18) 0.6164(17) 0.3808(12) 0.071(4) Uani 1 1 d . . . . .
C25 C 0.788(2) 0.625(2) 0.4480(13) 0.104(7) Uani 1 1 d . . . . .
H25 H 0.8464 0.5991 0.4197 0.125 Uiso 1 1 calc R . . . .
C26 C 0.842(2) 0.672(3) 0.5613(14) 0.121(8) Uani 1 1 d . . . . .
H26 H 0.9369 0.6824 0.6082 0.145 Uiso 1 1 calc R . . . .
C27 C 0.746(3) 0.703(2) 0.6008(15) 0.118(8) Uani 1 1 d . . . . .
H27 H 0.7789 0.7339 0.6756 0.142 Uiso 1 1 calc R . . . .
C28 C 0.608(2) 0.6888(17) 0.5336(14) 0.082(5) Uani 1 1 d . . . . .
H28 H 0.5445 0.7050 0.5617 0.098 Uiso 1 1 calc R . . . .
C29 C 0.5642(19) 0.6495(17) 0.4216(14) 0.080(4) Uani 1 1 d . . . . .
H29 H 0.4722 0.6454 0.3734 0.096 Uiso 1 1 calc R . . . .


_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 2.274(4) . ?
Au1 C1 2.035(17) . ?
P1 C12 1.845(13) . ?
P1 C18 1.788(15) . ?
P1 C24 1.806(14) . ?
O1 C6 1.386(18) . ?
O1 C9 1.39(2) . ?
O2 C10 1.27(2) . ?
O2 C11 1.50(3) . ?
C1 C2 1.16(2) . ?
C2 C3 1.45(2) . ?
C3 C4 1.41(2) . ?
C3 C8 1.37(2) . ?
C4 C5 1.33(2) . ?
C5 C6 1.340(19) . ?
C6 C7 1.334(19) . ?
C7 C8 1.33(2) . ?
C9 C10 1.526(17) . ?
C12 C13 1.38(2) . ?
C12 C17 1.372(18) . ?
C13 C14 1.40(2) . ?
C14 C15 1.33(2) . ?
C15 C16 1.40(2) . ?
C16 C17 1.405(18) . ?
C18 C19 1.36(2) . ?
C18 C23 1.36(2) . ?
C19 C20 1.42(2) . ?
C20 C21 1.37(3) . ?
C21 C22 1.31(3) . ?
C22 C23 1.45(3) . ?
C24 C25 1.32(2) . ?
C24 C29 1.387(18) . ?
C25 C26 1.40(2) . ?
C26 C27 1.40(2) . ?
C27 C28 1.35(3) . ?
C28 C29 1.39(2) . ?

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 175.1(3) . . ?
C12 P1 Au1 110.4(4) . . ?
C18 P1 Au1 115.1(5) . . ?
C18 P1 C12 104.4(6) . . ?
C18 P1 C24 105.5(7) . . ?
C24 P1 Au1 115.2(5) . . ?
C24 P1 C12 105.3(6) . . ?
C6 O1 C9 121.9(14) . . ?
C10 O2 C11 108(2) . . ?
C2 C1 Au1 169.0(12) . . ?
C1 C2 C3 176.0(18) . . ?
C4 C3 C2 120.4(14) . . ?
C8 C3 C2 124.7(14) . . ?
C8 C3 C4 114.9(14) . . ?
C5 C4 C3 123.0(14) . . ?
C4 C5 C6 118.9(15) . . ?
C5 C6 O1 116.5(14) . . ?
C7 C6 O1 123.2(13) . . ?
C7 C6 C5 120.3(15) . . ?
C8 C7 C6 121.6(14) . . ?
C7 C8 C3 121.0(14) . . ?
O1 C9 C10 111.2(18) . . ?
O2 C10 C9 107(2) . . ?
C13 C12 P1 117.4(10) . . ?
C17 C12 P1 121.3(10) . . ?
C17 C12 C13 120.9(12) . . ?
C12 C13 C14 120.3(12) . . ?
C15 C14 C13 119.0(14) . . ?
C14 C15 C16 122.0(14) . . ?
C15 C16 C17 119.1(14) . . ?
C12 C17 C16 118.5(13) . . ?
C19 C18 P1 120.0(12) . . ?
C23 C18 P1 120.8(14) . . ?
C23 C18 C19 119.0(16) . . ?
C18 C19 C20 120.8(19) . . ?
C21 C20 C19 119(2) . . ?
C22 C21 C20 122(2) . . ?
C21 C22 C23 119(2) . . ?
C18 C23 C22 120(2) . . ?
C25 C24 P1 122.2(11) . . ?
C25 C24 C29 120.2(15) . . ?
C29 C24 P1 117.5(12) . . ?
C24 C25 C26 121.6(16) . . ?
C27 C26 C25 117.1(19) . . ?
C28 C27 C26 122.0(16) . . ?
C27 C28 C29 118.4(15) . . ?
C28 C29 C24 120.5(16) . . ?

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 -56.4(13) . . . . ?
Au1 P1 C12 C17 117.4(11) . . . . ?
Au1 P1 C18 C19 -20.7(13) . . . . ?
Au1 P1 C18 C23 162.9(11) . . . . ?
Au1 P1 C24 C25 142.3(17) . . . . ?
Au1 P1 C24 C29 -40.2(14) . . . . ?
P1 C12 C13 C14 178.5(13) . . . . ?
P1 C12 C17 C16 -176.3(11) . . . . ?
P1 C18 C19 C20 -177.1(13) . . . . ?
P1 C18 C23 C22 176.5(14) . . . . ?
P1 C24 C25 C26 175.0(18) . . . . ?
P1 C24 C29 C28 -179.1(14) . . . . ?
O1 C6 C7 C8 179.8(15) . . . . ?
O1 C9 C10 O2 -60(2) . . . . ?
C2 C3 C4 C5 -176.8(16) . . . . ?
C2 C3 C8 C7 176.3(15) . . . . ?
C3 C4 C5 C6 -2(3) . . . . ?
C4 C3 C8 C7 -5(2) . . . . ?
C4 C5 C6 O1 179.5(15) . . . . ?
C4 C5 C6 C7 -1(3) . . . . ?
C5 C6 C7 C8 0(3) . . . . ?
C6 O1 C9 C10 178.4(16) . . . . ?
C6 C7 C8 C3 3(3) . . . . ?
C8 C3 C4 C5 5(2) . . . . ?
C9 O1 C6 C5 -163.1(16) . . . . ?
C9 O1 C6 C7 17(2) . . . . ?
C11 O2 C10 C9 168(2) . . . . ?
C12 P1 C18 C19 100.4(12) . . . . ?
C12 P1 C18 C23 -76.0(13) . . . . ?
C12 P1 C24 C25 20.5(19) . . . . ?
C12 P1 C24 C29 -162.0(12) . . . . ?
C12 C13 C14 C15 -4(3) . . . . ?
C13 C12 C17 C16 -3(2) . . . . ?
C13 C14 C15 C16 2(3) . . . . ?
C14 C15 C16 C17 0(3) . . . . ?
C15 C16 C17 C12 0(2) . . . . ?
C17 C12 C13 C14 5(2) . . . . ?
C18 P1 C12 C13 179.4(12) . . . . ?
C18 P1 C12 C17 -6.8(13) . . . . ?
C18 P1 C24 C25 -89.6(18) . . . . ?
C18 P1 C24 C29 87.9(14) . . . . ?
C18 C19 C20 C21 3(3) . . . . ?
C19 C18 C23 C22 0(2) . . . . ?
C19 C20 C21 C22 -4(4) . . . . ?
C20 C21 C22 C23 4(4) . . . . ?
C21 C22 C23 C18 -1(3) . . . . ?
C23 C18 C19 C20 -1(2) . . . . ?
C24 P1 C12 C13 68.6(14) . . . . ?
C24 P1 C12 C17 -117.7(12) . . . . ?
C24 P1 C18 C19 -148.8(11) . . . . ?
C24 P1 C18 C23 34.8(14) . . . . ?
C24 C25 C26 C27 3(4) . . . . ?
C25 C24 C29 C28 -2(3) . . . . ?
C25 C26 C27 C28 0(4) . . . . ?
C26 C27 C28 C29 -4(3) . . . . ?
C27 C28 C29 C24 5(3) . . . . ?
C29 C24 C25 C26 -2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2504135'
loop_
_audit_author_name
_audit_author_address
b
;Yunnan Normal University
China
;
_audit_update_record             
;
2025-11-19 deposited with the CCDC.	2026-01-26 downloaded from the CCDC.
;
_audit_creation_date             2023-04-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C27 H22 Au O P)'
_chemical_formula_sum            'C54 H44 Au2 O2 P2'
_chemical_formula_weight         1180.76
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.033
_cell_length_b                   10.151
_cell_length_c                   13.402
_cell_angle_alpha                102.15
_cell_angle_beta                 106.83
_cell_angle_gamma                111.15
_cell_volume                     1140.0
_cell_formula_units_Z            1
_cell_measurement_reflns_used    11138
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.999
_cell_measurement_theta_min      3.061
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.538
_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            yellow
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.0849
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8962
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.061
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.8409
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  RAXIS-RAPID
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3772
_reflns_number_total             3987
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.557
_refine_diff_density_min         -2.296
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3987
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.028
_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)+(0.0574P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1082
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24),
  C25(H25), C26(H26), C27(H27)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.36580(2) 0.11723(2) 0.74385(2) 0.03558(13) Uani 1 1 d . . . . .
P1 P 0.19825(17) -0.13280(16) 0.64901(13) 0.0315(3) Uani 1 1 d . . . . .
O1 O 1.1540(7) 1.0132(7) 1.1533(5) 0.0816(19) Uani 1 1 d . . . . .
C1 C 0.5339(8) 0.3302(7) 0.8310(6) 0.0422(15) Uani 1 1 d . . . . .
C2 C 0.6417(7) 0.4508(7) 0.8865(5) 0.0447(15) Uani 1 1 d . . . . .
C3 C 0.7747(7) 0.5954(7) 0.9535(5) 0.0425(14) Uani 1 1 d . . . . .
C4 C 0.7679(8) 0.7052(7) 1.0316(6) 0.0523(17) Uani 1 1 d . . . . .
H4 H 0.675209 0.683935 1.041283 0.063 Uiso 1 1 calc R U . . .
C5 C 0.8936(8) 0.8433(8) 1.0943(6) 0.0577(19) Uani 1 1 d . . . . .
H5 H 0.883534 0.915503 1.143121 0.069 Uiso 1 1 calc R U . . .
C6 C 1.0360(8) 0.8766(8) 1.0856(6) 0.0514(17) Uani 1 1 d . . . . .
C7 C 1.0479(9) 0.7686(9) 1.0129(7) 0.073(2) Uani 1 1 d . . . . .
H7 H 1.142761 0.787649 1.007131 0.087 Uiso 1 1 calc R U . . .
C8 C 0.9193(9) 0.6320(9) 0.9484(7) 0.073(2) Uani 1 1 d . . . . .
H8 H 0.929719 0.560841 0.898930 0.087 Uiso 1 1 calc R U . . .
C9 C 1.3008(10) 1.0524(11) 1.1480(9) 0.099(3) Uani 1 1 d . . . . .
H9A H 1.291256 1.049246 1.074072 0.148 Uiso 1 1 calc R U . . .
H9B H 1.338368 0.982275 1.166211 0.148 Uiso 1 1 calc R U . . .
H9C H 1.372975 1.152497 1.200152 0.148 Uiso 1 1 calc R U . . .
C10 C -0.0057(6) -0.1950(6) 0.6278(5) 0.0334(12) Uani 1 1 d . . . . .
C11 C -0.0740(8) -0.1039(8) 0.5994(6) 0.0466(15) Uani 1 1 d . . . . .
H11 H -0.015333 -0.012058 0.595072 0.056 Uiso 1 1 calc R U . . .
C12 C -0.2316(8) -0.1517(9) 0.5773(7) 0.0605(19) Uani 1 1 d . . . . .
H12 H -0.278757 -0.092518 0.556132 0.073 Uiso 1 1 calc R U . . .
C13 C -0.3176(8) -0.2841(8) 0.5864(7) 0.064(2) Uani 1 1 d . . . . .
H13 H -0.422512 -0.313923 0.572064 0.077 Uiso 1 1 calc R U . . .
C14 C -0.2500(8) -0.3741(8) 0.6167(7) 0.063(2) Uani 1 1 d . . . . .
H14 H -0.308591 -0.464517 0.622836 0.075 Uiso 1 1 calc R U . . .
C15 C -0.0932(7) -0.3277(7) 0.6380(6) 0.0492(16) Uani 1 1 d . . . . .
H15 H -0.046527 -0.387153 0.659478 0.059 Uiso 1 1 calc R U . . .
C16 C 0.2643(6) -0.2440(7) 0.7217(5) 0.0382(13) Uani 1 1 d . . . . .
C17 C 0.2758(7) -0.3699(7) 0.6680(6) 0.0464(15) Uani 1 1 d . . . . .
H17 H 0.248577 -0.401332 0.591485 0.056 Uiso 1 1 calc R U . . .
C18 C 0.3289(8) -0.4489(8) 0.7303(7) 0.0560(19) Uani 1 1 d . . . . .
H18 H 0.338965 -0.532188 0.695596 0.067 Uiso 1 1 calc R U . . .
C19 C 0.3660(8) -0.4033(9) 0.8429(8) 0.066(2) Uani 1 1 d . . . . .
H19 H 0.400225 -0.457245 0.883376 0.079 Uiso 1 1 calc R U . . .
C20 C 0.3538(10) -0.2803(11) 0.8972(7) 0.072(2) Uani 1 1 d . . . . .
H20 H 0.377842 -0.251750 0.973309 0.086 Uiso 1 1 calc R U . . .
C21 C 0.3047(9) -0.1991(9) 0.8357(6) 0.0582(18) Uani 1 1 d . . . . .
H21 H 0.298881 -0.113589 0.871640 0.070 Uiso 1 1 calc R U . . .
C22 C 0.1968(7) -0.1944(6) 0.5109(4) 0.0335(12) Uani 1 1 d . . . . .
C23 C 0.0638(8) -0.2629(7) 0.4143(5) 0.0418(14) Uani 1 1 d . . . . .
H23 H -0.032246 -0.283513 0.418351 0.050 Uiso 1 1 calc R U . . .
C24 C 0.0708(9) -0.3020(8) 0.3102(6) 0.0533(18) Uani 1 1 d . . . . .
H24 H -0.020161 -0.348281 0.245584 0.064 Uiso 1 1 calc R U . . .
C25 C 0.2135(9) -0.2717(7) 0.3031(6) 0.0532(17) Uani 1 1 d . . . . .
H25 H 0.219249 -0.294216 0.233929 0.064 Uiso 1 1 calc R U . . .
C26 C 0.3472(8) -0.2078(8) 0.4000(6) 0.0498(16) Uani 1 1 d . . . . .
H26 H 0.442161 -0.193025 0.395861 0.060 Uiso 1 1 calc R U . . .
C27 C 0.3406(7) -0.1653(7) 0.5036(5) 0.0430(14) Uani 1 1 d . . . . .
H27 H 0.431884 -0.117527 0.568100 0.052 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 2.2821(15) . ?
Au1 C1 2.012(7) . ?
P1 C10 1.822(5) . ?
P1 C16 1.814(6) . ?
P1 C22 1.818(6) . ?
O1 C6 1.346(8) . ?
O1 C9 1.408(11) . ?
C1 C2 1.191(9) . ?
C2 C3 1.442(9) . ?
C3 C4 1.395(9) . ?
C3 C8 1.389(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.370(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.391(10) . ?
C6 C7 1.371(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.376(10) . ?
C8 H8 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.388(8) . ?
C10 C15 1.378(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.392(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.363(10) . ?
C13 H13 0.9300 . ?
C13 C14 1.380(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.388(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.391(9) . ?
C16 C21 1.386(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.399(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.373(11) . ?
C19 H19 0.9300 . ?
C19 C20 1.372(12) . ?
C20 H20 0.9300 . ?
C20 C21 1.396(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.375(8) . ?
C22 C27 1.402(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.398(10) . ?
C24 H24 0.9300 . ?
C24 C25 1.388(10) . ?
C25 H25 0.9300 . ?
C25 C26 1.383(10) . ?
C26 H26 0.9300 . ?
C26 C27 1.393(9) . ?
C27 H27 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 P1 173.22(18) . . ?
C10 P1 Au1 117.71(19) . . ?
C16 P1 Au1 109.3(2) . . ?
C16 P1 C10 106.0(3) . . ?
C16 P1 C22 106.1(3) . . ?
C22 P1 Au1 111.33(18) . . ?
C22 P1 C10 105.7(3) . . ?
C6 O1 C9 118.6(7) . . ?
C2 C1 Au1 174.1(6) . . ?
C1 C2 C3 178.7(7) . . ?
C4 C3 C2 121.9(6) . . ?
C8 C3 C2 122.4(6) . . ?
C8 C3 C4 115.7(6) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 122.0(6) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(6) . . ?
C6 C5 H5 119.7 . . ?
O1 C6 C5 116.3(6) . . ?
O1 C6 C7 125.0(7) . . ?
C7 C6 C5 118.7(6) . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.9(7) . . ?
C8 C7 H7 120.1 . . ?
C3 C8 H8 118.4 . . ?
C7 C8 C3 123.1(7) . . ?
C7 C8 H8 118.4 . . ?
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 . . ?
C11 C10 P1 117.8(4) . . ?
C15 C10 P1 122.8(4) . . ?
C15 C10 C11 119.5(5) . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.2(6) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.9(6) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(6) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 119.0(7) . . ?
C15 C14 H14 120.5 . . ?
C10 C15 C14 121.0(6) . . ?
C10 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C17 C16 P1 122.9(5) . . ?
C21 C16 P1 117.5(5) . . ?
C21 C16 C17 119.7(6) . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.3(7) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.9(7) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.1 . . ?
C20 C19 C18 121.7(7) . . ?
C20 C19 H19 119.1 . . ?
C19 C20 H20 120.8 . . ?
C19 C20 C21 118.5(8) . . ?
C21 C20 H20 120.8 . . ?
C16 C21 C20 120.9(8) . . ?
C16 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C23 C22 P1 123.6(5) . . ?
C23 C22 C27 118.9(6) . . ?
C27 C22 P1 117.5(4) . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 121.0(6) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(6) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.3(6) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.6(6) . . ?
C27 C26 H26 119.7 . . ?
C22 C27 H27 119.9 . . ?
C26 C27 C22 120.1(6) . . ?
C26 C27 H27 119.9 . . ?

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 41.6(5) . . . . ?
Au1 P1 C10 C15 -138.9(5) . . . . ?
Au1 P1 C16 C17 -132.3(5) . . . . ?
Au1 P1 C16 C21 47.6(5) . . . . ?
Au1 P1 C22 C23 -124.5(5) . . . . ?
Au1 P1 C22 C27 53.3(5) . . . . ?
P1 C10 C11 C12 176.9(5) . . . . ?
P1 C10 C15 C14 -177.4(6) . . . . ?
P1 C16 C17 C18 179.6(5) . . . . ?
P1 C16 C21 C20 178.8(6) . . . . ?
P1 C22 C23 C24 177.2(5) . . . . ?
P1 C22 C27 C26 -179.0(5) . . . . ?
O1 C6 C7 C8 179.3(8) . . . . ?
C2 C3 C4 C5 -179.2(7) . . . . ?
C2 C3 C8 C7 -179.0(8) . . . . ?
C3 C4 C5 C6 -2.9(12) . . . . ?
C4 C3 C8 C7 -1.8(13) . . . . ?
C4 C5 C6 O1 -177.7(8) . . . . ?
C4 C5 C6 C7 0.2(13) . . . . ?
C5 C6 C7 C8 1.6(14) . . . . ?
C6 C7 C8 C3 -0.7(15) . . . . ?
C8 C3 C4 C5 3.6(11) . . . . ?
C9 O1 C6 C5 179.9(8) . . . . ?
C9 O1 C6 C7 2.1(13) . . . . ?
C10 P1 C16 C17 99.9(5) . . . . ?
C10 P1 C16 C21 -80.2(5) . . . . ?
C10 P1 C22 C23 4.4(6) . . . . ?
C10 P1 C22 C27 -177.8(5) . . . . ?
C10 C11 C12 C13 1.9(11) . . . . ?
C11 C10 C15 C14 2.1(10) . . . . ?
C11 C12 C13 C14 -0.6(12) . . . . ?
C12 C13 C14 C15 0.1(13) . . . . ?
C13 C14 C15 C10 -0.9(12) . . . . ?
C15 C10 C11 C12 -2.6(10) . . . . ?
C16 P1 C10 C11 164.2(5) . . . . ?
C16 P1 C10 C15 -16.3(6) . . . . ?
C16 P1 C22 C23 116.7(5) . . . . ?
C16 P1 C22 C27 -65.5(5) . . . . ?
C16 C17 C18 C19 1.2(11) . . . . ?
C17 C16 C21 C20 -1.3(11) . . . . ?
C17 C18 C19 C20 -0.6(12) . . . . ?
C18 C19 C20 C21 -1.0(12) . . . . ?
C19 C20 C21 C16 1.9(12) . . . . ?
C21 C16 C17 C18 -0.3(10) . . . . ?
C22 P1 C10 C11 -83.5(5) . . . . ?
C22 P1 C10 C15 96.0(6) . . . . ?
C22 P1 C16 C17 -12.1(6) . . . . ?
C22 P1 C16 C21 167.8(5) . . . . ?
C22 C23 C24 C25 0.0(11) . . . . ?
C23 C22 C27 C26 -1.1(9) . . . . ?
C23 C24 C25 C26 2.3(11) . . . . ?
C24 C25 C26 C27 -4.0(11) . . . . ?
C25 C26 C27 C22 3.4(10) . . . . ?
C27 C22 C23 C24 -0.6(9) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
