# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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 1811850'
_audit_update_record             
;
2017-12-17 deposited with the CCDC.
2018-08-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT094_shelx               
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.03 Report
RESPONSE: The data shows the presence of a Q peak located between Cl2 and Cl3. Attempts to refine this residual electron density as an alternate gold or chlorine atom did not produce any meaningful results. The presence of only one high residual electron density peak in an unusual position hints at stacking faults rther than absorption problems or true disorders within the crystal.
;
_vrf_PLAT971_shelx               
;
PROBLEM: Check Calcd Resid. Dens.  1.47A   From Cl2             1.75 eA-3
RESPONSE: The data shows the presence of a Q peak located between Cl2 and Cl3. Attempts to refine this residual electron density as an alternate gold or chlorine atom did not produce any meaningful results. The presence of only one high residual electron density peak in an unusual position hints at stacking faults rather than absorption problems or true disorders within the crystal.
;
# Added during the CSD deposition process: Sunday 17 December 2017 11:21 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H21 Au Cl3 O3 P'
_chemical_formula_sum            'C21 H21 Au Cl3 O3 P'
_chemical_formula_weight         655.66

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'
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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.943(2)
_cell_length_b                   10.966(3)
_cell_length_c                   11.238(3)
_cell_angle_alpha                72.292(5)
_cell_angle_beta                 74.571(5)
_cell_angle_gamma                76.643(5)
_cell_volume                     1110.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9982
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      32.54

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_F_000             632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.043
_exptl_absorpt_coefficient_mu    7.080
_shelx_estimated_absorpt_T_min   0.295
_shelx_estimated_absorpt_T_max   0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45188
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.946
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6462
_reflns_number_gt                6176
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0178P)²+0.6359P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6462
_refine_ls_number_parameters     265
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0155
_refine_ls_R_factor_gt           0.0142
_refine_ls_wR_factor_ref         0.0370
_refine_ls_wR_factor_gt          0.0364
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 -0.02845(2) 0.14503(2) 0.07989(2) 0.01830(2) Uani 1 1 d . . . . .
Cl1 Cl 0.04733(5) 0.27270(5) -0.11820(4) 0.03061(10) Uani 1 1 d . . . . .
Cl2 Cl -0.20828(5) 0.10352(5) 0.00260(5) 0.02821(9) Uani 1 1 d . . . . .
Cl3 Cl -0.12364(5) 0.03399(5) 0.28210(5) 0.03098(10) Uani 1 1 d . . . . .
P1 P 0.13949(5) 0.19464(4) 0.16178(4) 0.01730(8) Uani 1 1 d . . . . .
O1 O 0.51998(15) -0.23006(14) 0.44146(15) 0.0304(3) Uani 1 1 d . . . . .
O2 O 0.48509(15) 0.56347(14) -0.23239(14) 0.0285(3) Uani 1 1 d . . . . .
O3 O -0.21640(15) 0.45111(14) 0.56183(13) 0.0270(3) Uani 1 1 d . . . . .
C1 C 0.25873(19) 0.05826(17) 0.23274(17) 0.0197(3) Uani 1 1 d . . . . .
C2 C 0.2057(2) -0.0364(2) 0.3400(2) 0.0312(4) Uani 1 1 d . . . . .
H2 H 0.1065 -0.0358 0.3666 0.037 Uiso 1 1 calc R U . . .
C3 C 0.2960(2) -0.1303(2) 0.4072(2) 0.0323(5) Uani 1 1 d . . . . .
H3 H 0.2587 -0.1931 0.4807 0.039 Uiso 1 1 calc R U . . .
C4 C 0.4418(2) -0.13360(17) 0.36809(18) 0.0221(3) Uani 1 1 d . . . . .
C5 C 0.4966(2) -0.04181(18) 0.26145(18) 0.0226(3) Uani 1 1 d . . . . .
H5 H 0.5959 -0.0438 0.2341 0.027 Uiso 1 1 calc R U . . .
C6 C 0.40450(19) 0.05350(17) 0.19475(17) 0.0212(3) Uani 1 1 d . . . . .
H6 H 0.4420 0.1166 0.1217 0.025 Uiso 1 1 calc R U . . .
C7 C 0.6688(2) -0.2337(2) 0.4110(2) 0.0336(5) Uani 1 1 d . . . . .
H7A H 0.7066 -0.2407 0.3230 0.050 Uiso 1 1 calc R U . . .
H7B H 0.7126 -0.3089 0.4697 0.050 Uiso 1 1 calc R U . . .
H7C H 0.6898 -0.1540 0.4194 0.050 Uiso 1 1 calc R U . . .
C8 C 0.24418(18) 0.30711(16) 0.04495(16) 0.0183(3) Uani 1 1 d . . . . .
C9 C 0.22957(19) 0.43295(17) 0.05548(17) 0.0199(3) Uani 1 1 d . . . . .
H9 H 0.1635 0.4587 0.1253 0.024 Uiso 1 1 calc R U . . .
C10 C 0.30976(19) 0.52183(17) -0.03419(17) 0.0205(3) Uani 1 1 d . . . . .
H10 H 0.2994 0.6071 -0.0252 0.025 Uiso 1 1 calc R U . . .
C11 C 0.40521(19) 0.48446(18) -0.13714(17) 0.0211(3) Uani 1 1 d . . . . .
C12 C 0.4218(2) 0.35764(18) -0.14872(18) 0.0229(3) Uani 1 1 d . . . . .
H12 H 0.4886 0.3319 -0.2182 0.027 Uiso 1 1 calc R U . . .
C13 C 0.34174(19) 0.27063(17) -0.05976(17) 0.0211(3) Uani 1 1 d . . . . .
H13 H 0.3523 0.1854 -0.0689 0.025 Uiso 1 1 calc R U . . .
C14 C 0.4687(3) 0.6950(2) -0.2273(2) 0.0350(5) Uani 1 1 d . . . . .
H14A H 0.3731 0.7394 -0.2368 0.053 Uiso 1 1 calc R U . . .
H14B H 0.5383 0.7394 -0.2966 0.053 Uiso 1 1 calc R U . . .
H14C H 0.4836 0.6964 -0.1449 0.053 Uiso 1 1 calc R U . . .
C15 C 0.03917(18) 0.27297(17) 0.28457(16) 0.0188(3) Uani 1 1 d . . . . .
C16 C 0.07542(19) 0.24335(18) 0.40254(17) 0.0217(3) Uani 1 1 d . . . . .
H16 H 0.1572 0.1815 0.4185 0.026 Uiso 1 1 calc R U . . .
C17 C -0.00549(19) 0.30240(18) 0.49778(17) 0.0224(3) Uani 1 1 d . . . . .
H17 H 0.0209 0.2814 0.5778 0.027 Uiso 1 1 calc R U . . .
C18 C -0.12590(19) 0.39287(18) 0.47435(17) 0.0206(3) Uani 1 1 d . . . . .
C19 C -0.1612(2) 0.42623(18) 0.35468(17) 0.0228(3) Uani 1 1 d . . . . .
H19 H -0.2411 0.4904 0.3376 0.027 Uiso 1 1 calc R U . . .
C20 C -0.0806(2) 0.36636(18) 0.26175(17) 0.0215(3) Uani 1 1 d . . . . .
H20 H -0.1062 0.3885 0.1813 0.026 Uiso 1 1 calc R U . . .
C21 C -0.1884(2) 0.4134(2) 0.68801(18) 0.0301(4) Uani 1 1 d . . . . .
H21A H -0.1857 0.3196 0.7231 0.045 Uiso 1 1 calc R U . . .
H21B H -0.2633 0.4593 0.7430 0.045 Uiso 1 1 calc R U . . .
H21C H -0.0970 0.4357 0.6841 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 Cl1 2.2766(7) . ?
Au1 Cl3 2.2907(7) . ?
Au1 P1 2.3394(6) . ?
Au1 Cl2 2.3668(6) . ?
P1 C8 1.7915(18) . ?
P1 C15 1.7971(18) . ?
P1 C1 1.7991(18) . ?
O1 C4 1.354(2) . ?
O1 C7 1.421(2) . ?
O2 C11 1.352(2) . ?
O2 C14 1.431(3) . ?
O3 C18 1.353(2) . ?
O3 C21 1.435(2) . ?
C1 C6 1.391(2) . ?
C1 C2 1.401(3) . ?
C2 C3 1.378(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(3) . ?
C5 C6 1.393(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.392(2) . ?
C8 C13 1.409(2) . ?
C9 C10 1.391(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.404(3) . ?
C12 C13 1.375(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.390(2) . ?
C15 C20 1.404(2) . ?
C16 C17 1.391(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.395(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.399(2) . ?
C19 C20 1.376(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

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
Cl1 Au1 Cl3 174.030(19) . . ?
Cl1 Au1 P1 91.88(2) . . ?
Cl3 Au1 P1 89.22(2) . . ?
Cl1 Au1 Cl2 88.78(2) . . ?
Cl3 Au1 Cl2 89.79(2) . . ?
P1 Au1 Cl2 176.687(16) . . ?
C8 P1 C15 107.41(8) . . ?
C8 P1 C1 107.63(8) . . ?
C15 P1 C1 107.69(8) . . ?
C8 P1 Au1 112.55(6) . . ?
C15 P1 Au1 105.38(6) . . ?
C1 P1 Au1 115.77(6) . . ?
C4 O1 C7 117.73(16) . . ?
C11 O2 C14 117.56(16) . . ?
C18 O3 C21 117.34(15) . . ?
C6 C1 C2 118.37(16) . . ?
C6 C1 P1 121.17(13) . . ?
C2 C1 P1 119.85(14) . . ?
C3 C2 C1 120.57(18) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 120.38(18) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
O1 C4 C5 124.88(17) . . ?
O1 C4 C3 115.13(17) . . ?
C5 C4 C3 119.99(17) . . ?
C4 C5 C6 119.27(17) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C1 C6 C5 121.41(17) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 118.71(16) . . ?
C9 C8 P1 120.42(13) . . ?
C13 C8 P1 120.87(13) . . ?
C10 C9 C8 121.35(16) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C11 C10 C9 119.23(17) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
O2 C11 C10 124.54(17) . . ?
O2 C11 C12 115.34(16) . . ?
C10 C11 C12 120.10(17) . . ?
C13 C12 C11 120.20(17) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C8 120.39(17) . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 118.58(16) . . ?
C16 C15 P1 122.12(14) . . ?
C20 C15 P1 119.30(13) . . ?
C15 C16 C17 121.40(16) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C18 119.20(16) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
O3 C18 C17 124.34(16) . . ?
O3 C18 C19 115.73(16) . . ?
C17 C18 C19 119.91(16) . . ?
C20 C19 C18 120.13(16) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C15 120.73(16) . . ?
C19 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
C8 P1 C1 C6 0.10(18) . . . . ?
C15 P1 C1 C6 -115.42(16) . . . . ?
Au1 P1 C1 C6 126.98(14) . . . . ?
C8 P1 C1 C2 171.00(16) . . . . ?
C15 P1 C1 C2 55.48(18) . . . . ?
Au1 P1 C1 C2 -62.11(18) . . . . ?
C6 C1 C2 C3 1.2(3) . . . . ?
P1 C1 C2 C3 -169.99(19) . . . . ?
C1 C2 C3 C4 -1.1(4) . . . . ?
C7 O1 C4 C5 3.4(3) . . . . ?
C7 O1 C4 C3 -176.2(2) . . . . ?
C2 C3 C4 O1 180.0(2) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
O1 C4 C5 C6 -179.34(18) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C2 C1 C6 C5 -0.5(3) . . . . ?
P1 C1 C6 C5 170.49(15) . . . . ?
C4 C5 C6 C1 -0.2(3) . . . . ?
C15 P1 C8 C9 -4.72(17) . . . . ?
C1 P1 C8 C9 -120.43(15) . . . . ?
Au1 P1 C8 C9 110.83(14) . . . . ?
C15 P1 C8 C13 175.86(14) . . . . ?
C1 P1 C8 C13 60.15(16) . . . . ?
Au1 P1 C8 C13 -68.60(15) . . . . ?
C13 C8 C9 C10 -0.5(3) . . . . ?
P1 C8 C9 C10 -179.98(14) . . . . ?
C8 C9 C10 C11 0.8(3) . . . . ?
C14 O2 C11 C10 -0.8(3) . . . . ?
C14 O2 C11 C12 178.03(18) . . . . ?
C9 C10 C11 O2 177.60(17) . . . . ?
C9 C10 C11 C12 -1.1(3) . . . . ?
O2 C11 C12 C13 -177.51(17) . . . . ?
C10 C11 C12 C13 1.3(3) . . . . ?
C11 C12 C13 C8 -1.1(3) . . . . ?
C9 C8 C13 C12 0.7(3) . . . . ?
P1 C8 C13 C12 -179.84(14) . . . . ?
C8 P1 C15 C16 -103.72(16) . . . . ?
C1 P1 C15 C16 11.95(18) . . . . ?
Au1 P1 C15 C16 136.08(15) . . . . ?
C8 P1 C15 C20 76.87(16) . . . . ?
C1 P1 C15 C20 -167.46(15) . . . . ?
Au1 P1 C15 C20 -43.33(16) . . . . ?
C20 C15 C16 C17 1.1(3) . . . . ?
P1 C15 C16 C17 -178.28(15) . . . . ?
C15 C16 C17 C18 0.3(3) . . . . ?
C21 O3 C18 C17 -2.2(3) . . . . ?
C21 O3 C18 C19 176.31(18) . . . . ?
C16 C17 C18 O3 176.36(18) . . . . ?
C16 C17 C18 C19 -2.1(3) . . . . ?
O3 C18 C19 C20 -176.07(18) . . . . ?
C17 C18 C19 C20 2.5(3) . . . . ?
C18 C19 C20 C15 -1.1(3) . . . . ?
C16 C15 C20 C19 -0.7(3) . . . . ?
P1 C15 C20 C19 178.71(15) . . . . ?

_refine_diff_density_max         1.877
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.076


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/hexane'
####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1811855'
_audit_update_record             
;
2017-12-17 deposited with the CCDC.
2018-08-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_shelx               
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        3.1 Ratio
RESPONSE: This alert arises from the disordered PF6 conterion. Although two positions have been modelled, this alert hints at further rotational disorder.
;
_vrf_PLAT250_shelx               
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.4 Note
RESPONSE: This alert arises from the disordered PF6 conterion. Although two positions have been modelled, this alert hints at further rotational disorder.
;
_vrf_PLAT911_shelx               
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          2 Report
RESPONSE: This alert probably arises from outliers due to integration errors.
;
_vrf_PLAT971_shelx               
;
PROBLEM: Check Calcd Resid. Dens.  0.29A   From F4              1.60 eA-3
RESPONSE: This alert arises from the disordered PF6 conterion. Although two positions have been modelled, this alert hints at further rotational disorder.
;
# Added during the CSD deposition process: Sunday 17 December 2017 11:21 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H54 Au O12 P2, F6 P, C H2 Cl2'
_chemical_formula_sum            'C49 H56 Au Cl2 F6 O12 P3'
_chemical_formula_weight         1311.71

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.737(4)
_cell_length_b                   14.454(5)
_cell_length_c                   16.002(5)
_cell_angle_alpha                68.210(7)
_cell_angle_beta                 75.034(7)
_cell_angle_gamma                62.753(6)
_cell_volume                     2607.9(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9970
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      28.86

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_F_000             1316
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.036
_exptl_absorpt_coefficient_mu    3.097
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.557
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            79211
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.378
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11987
_reflns_number_gt                11101
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0151P)²+6.8195P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11987
_refine_ls_number_parameters     671
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0739
_refine_ls_wR_factor_gt          0.0720
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.06649(2) 0.16000(2) 0.70891(2) 0.01574(4) Uani 1 1 d . . . . .
P1 P 0.21857(7) 0.20401(6) 0.66969(5) 0.01423(15) Uani 1 1 d . . . . .
P2 P -0.07905(7) 0.10769(7) 0.73459(5) 0.01464(16) Uani 1 1 d . . . . .
P3 P 0.24521(9) 0.40108(8) 0.04765(6) 0.0318(2) Uani 1 1 d D . . . .
O1 O 0.3112(2) 0.3767(2) 0.56063(18) 0.0338(6) Uani 1 1 d . . . . .
O2 O 0.0979(3) 0.2702(2) 0.82634(18) 0.0363(7) Uani 1 1 d . . . . .
O3 O 0.4472(2) 0.1204(2) 0.56327(17) 0.0315(6) Uani 1 1 d . . . . .
O4 O 0.0724(2) 0.3397(2) 0.53423(17) 0.0269(6) Uani 1 1 d . . . . .
O5 O 0.3778(2) 0.2119(2) 0.77212(19) 0.0322(6) Uani 1 1 d . . . . .
O6 O 0.2975(2) -0.02290(19) 0.68584(17) 0.0264(5) Uani 1 1 d . . . . .
O7 O -0.2392(2) 0.0209(2) 0.88155(18) 0.0351(7) Uani 1 1 d . . . . .
O8 O -0.1625(2) 0.3315(2) 0.7266(2) 0.0347(7) Uani 1 1 d . . . . .
O9 O -0.3135(2) 0.2214(2) 0.67293(18) 0.0313(6) Uani 1 1 d . . . . .
O10 O 0.06332(19) 0.05517(19) 0.57801(15) 0.0210(5) Uani 1 1 d . . . . .
O11 O -0.1504(2) -0.0534(2) 0.71158(16) 0.0255(5) Uani 1 1 d . . . . .
O12 O 0.0643(3) -0.0208(2) 0.87504(18) 0.0355(7) Uani 1 1 d . . . . .
F1 F 0.2571(3) 0.2825(2) 0.0575(2) 0.0603(8) Uani 1 1 d . . . . .
F2 F 0.2344(3) 0.5193(3) 0.0378(3) 0.0764(11) Uani 1 1 d . . . . .
F3 F 0.1227(3) 0.4306(9) 0.0861(6) 0.124(4) Uani 0.546(16) 1 d D . P A 1
F4 F 0.2118(8) 0.4476(10) -0.0498(3) 0.116(4) Uani 0.546(16) 1 d D . P A 1
F5 F 0.3682(3) 0.3647(10) 0.0091(6) 0.124(4) Uani 0.546(16) 1 d D . P A 1
F6 F 0.2793(8) 0.3458(7) 0.1451(3) 0.116(4) Uani 0.546(16) 1 d D . P A 1
F3A F 0.1182(2) 0.4482(11) 0.0511(7) 0.123(5) Uani 0.454(16) 1 d D . P A 2
F4A F 0.2551(9) 0.4288(11) -0.05664(17) 0.108(5) Uani 0.454(16) 1 d D . P A 2
F5A F 0.3714(2) 0.3615(12) 0.0432(7) 0.123(5) Uani 0.454(16) 1 d D . P A 2
F6A F 0.2341(9) 0.3843(9) 0.15050(19) 0.108(5) Uani 0.454(16) 1 d D . P A 2
C1 C 0.1930(3) 0.3309(3) 0.6889(2) 0.0181(6) Uani 1 1 d . . . . .
C2 C 0.2384(3) 0.4059(3) 0.6318(2) 0.0212(7) Uani 1 1 d . . . . .
C3 C 0.2121(3) 0.5021(3) 0.6500(3) 0.0300(8) Uani 1 1 d . . . . .
H3 H 0.2415 0.5517 0.6115 0.036 Uiso 1 1 calc R U . . .
C4 C 0.1412(4) 0.5230(3) 0.7269(3) 0.0359(9) Uani 1 1 d . . . . .
H4 H 0.1218 0.5883 0.7381 0.043 Uiso 1 1 calc R U . . .
C5 C 0.0988(4) 0.4497(3) 0.7869(3) 0.0360(9) Uani 1 1 d . . . . .
H5 H 0.0525 0.4645 0.8384 0.043 Uiso 1 1 calc R U . . .
C6 C 0.1271(3) 0.3527(3) 0.7684(2) 0.0252(7) Uani 1 1 d . . . . .
C7 C 0.3502(4) 0.4547(4) 0.4952(3) 0.0408(10) Uani 1 1 d . . . . .
H7A H 0.4006 0.4235 0.4492 0.061 Uiso 1 1 calc R U . . .
H7B H 0.2891 0.5181 0.4681 0.061 Uiso 1 1 calc R U . . .
H7C H 0.3873 0.4749 0.5244 0.061 Uiso 1 1 calc R U . . .
C8 C 0.0377(4) 0.2820(4) 0.9120(3) 0.0523(13) Uani 1 1 d . . . . .
H8A H 0.0229 0.2185 0.9456 0.078 Uiso 1 1 calc R U . . .
H8B H 0.0805 0.2904 0.9455 0.078 Uiso 1 1 calc R U . . .
H8C H -0.0305 0.3451 0.9025 0.078 Uiso 1 1 calc R U . . .
C9 C 0.2585(3) 0.2234(3) 0.5480(2) 0.0169(6) Uani 1 1 d . . . . .
C10 C 0.3654(3) 0.1789(3) 0.5071(2) 0.0221(7) Uani 1 1 d . . . . .
C11 C 0.3866(3) 0.1944(3) 0.4137(2) 0.0280(8) Uani 1 1 d . . . . .
H11 H 0.4578 0.1620 0.3877 0.034 Uiso 1 1 calc R U . . .
C12 C 0.3006(4) 0.2584(3) 0.3604(2) 0.0301(9) Uani 1 1 d . . . . .
H12 H 0.3147 0.2691 0.2982 0.036 Uiso 1 1 calc R U . . .
C13 C 0.1945(3) 0.3065(3) 0.3979(2) 0.0258(8) Uani 1 1 d . . . . .
H13 H 0.1373 0.3493 0.3614 0.031 Uiso 1 1 calc R U . . .
C14 C 0.1736(3) 0.2903(3) 0.4913(2) 0.0205(7) Uani 1 1 d . . . . .
C15 C 0.5580(3) 0.0928(4) 0.5237(3) 0.0357(9) Uani 1 1 d . . . . .
H15A H 0.6064 0.0522 0.5705 0.054 Uiso 1 1 calc R U . . .
H15B H 0.5736 0.0494 0.4849 0.054 Uiso 1 1 calc R U . . .
H15C H 0.5690 0.1581 0.4888 0.054 Uiso 1 1 calc R U . . .
C16 C -0.0215(3) 0.3908(3) 0.4847(3) 0.0346(9) Uani 1 1 d . . . . .
H16A H -0.0868 0.4221 0.5222 0.052 Uiso 1 1 calc R U . . .
H16B H -0.0124 0.4470 0.4316 0.052 Uiso 1 1 calc R U . . .
H16C H -0.0282 0.3374 0.4670 0.052 Uiso 1 1 calc R U . . .
C17 C 0.3333(3) 0.0939(3) 0.7324(2) 0.0175(6) Uani 1 1 d . . . . .
C18 C 0.3955(3) 0.1078(3) 0.7807(2) 0.0234(7) Uani 1 1 d . . . . .
C19 C 0.4751(3) 0.0178(3) 0.8327(3) 0.0313(9) Uani 1 1 d . . . . .
H19 H 0.5159 0.0279 0.8643 0.038 Uiso 1 1 calc R U . . .
C20 C 0.4937(3) -0.0869(3) 0.8377(3) 0.0336(9) Uani 1 1 d . . . . .
H20 H 0.5461 -0.1465 0.8733 0.040 Uiso 1 1 calc R U . . .
C21 C 0.4349(3) -0.1034(3) 0.7899(2) 0.0284(8) Uani 1 1 d . . . . .
H21 H 0.4480 -0.1735 0.7928 0.034 Uiso 1 1 calc R U . . .
C22 C 0.3560(3) -0.0137(3) 0.7376(2) 0.0214(7) Uani 1 1 d . . . . .
C23 C 0.3929(5) 0.2340(4) 0.8467(3) 0.0519(13) Uani 1 1 d . . . . .
H23A H 0.3777 0.3099 0.8309 0.078 Uiso 1 1 calc R U . . .
H23B H 0.3437 0.2160 0.8983 0.078 Uiso 1 1 calc R U . . .
H23C H 0.4676 0.1910 0.8609 0.078 Uiso 1 1 calc R U . . .
C24 C 0.2908(4) -0.1260(3) 0.7086(3) 0.0327(9) Uani 1 1 d . . . . .
H24A H 0.2479 -0.1220 0.6676 0.049 Uiso 1 1 calc R U . . .
H24B H 0.3636 -0.1816 0.7040 0.049 Uiso 1 1 calc R U . . .
H24C H 0.2565 -0.1431 0.7694 0.049 Uiso 1 1 calc R U . . .
C25 C -0.1952(3) 0.1746(3) 0.8088(2) 0.0183(6) Uani 1 1 d . . . . .
C26 C -0.2594(3) 0.1241(3) 0.8770(2) 0.0210(7) Uani 1 1 d . . . . .
C27 C -0.3406(3) 0.1796(3) 0.9349(2) 0.0264(8) Uani 1 1 d . . . . .
H27 H -0.3826 0.1462 0.9796 0.032 Uiso 1 1 calc R U . . .
C28 C -0.3578(3) 0.2853(4) 0.9251(3) 0.0352(9) Uani 1 1 d . . . . .
H28 H -0.4106 0.3214 0.9649 0.042 Uiso 1 1 calc R U . . .
C29 C -0.2993(3) 0.3385(3) 0.8583(3) 0.0339(9) Uani 1 1 d . . . . .
H29 H -0.3124 0.4095 0.8527 0.041 Uiso 1 1 calc R U . . .
C30 C -0.2196(3) 0.2834(3) 0.7992(2) 0.0248(7) Uani 1 1 d . . . . .
C31 C -0.2844(4) -0.0422(4) 0.9597(3) 0.0336(9) Uani 1 1 d . . . . .
H31A H -0.2633 -0.1125 0.9532 0.050 Uiso 1 1 calc R U . . .
H31B H -0.2569 -0.0507 1.0127 0.050 Uiso 1 1 calc R U . . .
H31C H -0.3632 -0.0056 0.9656 0.050 Uiso 1 1 calc R U . . .
C32 C -0.1701(5) 0.4358(4) 0.7212(4) 0.0523(13) Uani 1 1 d . . . . .
H32A H -0.1267 0.4603 0.6675 0.078 Uiso 1 1 calc R U . . .
H32B H -0.2456 0.4872 0.7190 0.078 Uiso 1 1 calc R U . . .
H32C H -0.1431 0.4298 0.7735 0.078 Uiso 1 1 calc R U . . .
C33 C -0.1241(3) 0.1436(3) 0.6239(2) 0.0177(6) Uani 1 1 d . . . . .
C34 C -0.2340(3) 0.2032(3) 0.6027(2) 0.0190(7) Uani 1 1 d . . . . .
C35 C -0.2577(3) 0.2394(3) 0.5130(2) 0.0252(7) Uani 1 1 d . . . . .
H35 H -0.3301 0.2796 0.4992 0.030 Uiso 1 1 calc R U . . .
C36 C -0.1734(3) 0.2153(3) 0.4452(2) 0.0251(8) Uani 1 1 d . . . . .
H36 H -0.1899 0.2405 0.3859 0.030 Uiso 1 1 calc R U . . .
C37 C -0.0644(3) 0.1541(3) 0.4635(2) 0.0223(7) Uani 1 1 d . . . . .
H37 H -0.0084 0.1376 0.4173 0.027 Uiso 1 1 calc R U . . .
C38 C -0.0410(3) 0.1178(3) 0.5535(2) 0.0175(6) Uani 1 1 d . . . . .
C39 C -0.4229(3) 0.2970(4) 0.6534(3) 0.0432(11) Uani 1 1 d . . . . .
H39A H -0.4699 0.3017 0.7090 0.065 Uiso 1 1 calc R U . . .
H39B H -0.4229 0.3674 0.6190 0.065 Uiso 1 1 calc R U . . .
H39C H -0.4494 0.2728 0.6190 0.065 Uiso 1 1 calc R U . . .
C40 C 0.1534(3) 0.0492(3) 0.5074(2) 0.0239(7) Uani 1 1 d . . . . .
H40A H 0.2218 0.0030 0.5333 0.036 Uiso 1 1 calc R U . . .
H40B H 0.1469 0.0198 0.4653 0.036 Uiso 1 1 calc R U . . .
H40C H 0.1518 0.1208 0.4763 0.036 Uiso 1 1 calc R U . . .
C41 C -0.0323(3) -0.0399(3) 0.7858(2) 0.0168(6) Uani 1 1 d . . . . .
C42 C -0.0690(3) -0.1057(3) 0.7674(2) 0.0192(7) Uani 1 1 d . . . . .
C43 C -0.0253(3) -0.2187(3) 0.8062(2) 0.0278(8) Uani 1 1 d . . . . .
H43 H -0.0500 -0.2613 0.7929 0.033 Uiso 1 1 calc R U . . .
C44 C 0.0550(3) -0.2667(3) 0.8644(2) 0.0303(8) Uani 1 1 d . . . . .
H44 H 0.0860 -0.3421 0.8885 0.036 Uiso 1 1 calc R U . . .
C45 C 0.0900(3) -0.2037(3) 0.8875(2) 0.0270(8) Uani 1 1 d . . . . .
H45 H 0.1433 -0.2366 0.9273 0.032 Uiso 1 1 calc R U . . .
C46 C 0.0438(3) -0.0901(3) 0.8501(2) 0.0223(7) Uani 1 1 d . . . . .
C47 C -0.2248(4) -0.1034(4) 0.7259(3) 0.0419(11) Uani 1 1 d . . . . .
H47A H -0.2782 -0.0597 0.6830 0.063 Uiso 1 1 calc R U . . .
H47B H -0.1844 -0.1747 0.7181 0.063 Uiso 1 1 calc R U . . .
H47C H -0.2618 -0.1093 0.7862 0.063 Uiso 1 1 calc R U . . .
C48 C 0.1411(4) -0.0654(4) 0.9398(3) 0.0428(11) Uani 1 1 d . . . . .
H48A H 0.1472 -0.0074 0.9507 0.064 Uiso 1 1 calc R U . . .
H48B H 0.1159 -0.1081 0.9954 0.064 Uiso 1 1 calc R U . . .
H48C H 0.2119 -0.1108 0.9168 0.064 Uiso 1 1 calc R U . . .
C49 C 0.6023(5) 0.4489(5) 0.1760(4) 0.0638(16) Uani 1 1 d . . . . .
H49A H 0.5768 0.5272 0.1492 0.077 Uiso 1 1 calc R U . . .
H49B H 0.6801 0.4164 0.1561 0.077 Uiso 1 1 calc R U . . .
Cl1 Cl 0.53103(15) 0.40125(10) 0.13795(10) 0.0686(4) Uani 1 1 d . . . . .
Cl2 Cl 0.58430(14) 0.41835(12) 0.29540(10) 0.0640(4) Uani 1 1 d . . . . .


_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 2.3250(10) . ?
Au1 P2 2.3381(10) . ?
P1 C1 1.831(3) . ?
P1 C9 1.831(3) . ?
P1 C17 1.833(3) . ?
P2 C41 1.831(3) . ?
P2 C25 1.832(3) . ?
P2 C33 1.838(3) . ?
P3 F5A 1.548(2) . ?
P3 F3 1.548(2) . ?
P3 F6 1.548(2) . ?
P3 F6A 1.549(2) . ?
P3 F4A 1.549(2) . ?
P3 F4 1.549(2) . ?
P3 F5 1.550(2) . ?
P3 F3A 1.550(2) . ?
P3 F1 1.595(3) . ?
P3 F2 1.595(3) . ?
O1 C2 1.363(4) . ?
O1 C7 1.429(4) . ?
O2 C6 1.366(4) . ?
O2 C8 1.433(5) . ?
O3 C10 1.368(4) . ?
O3 C15 1.418(4) . ?
O4 C14 1.369(4) . ?
O4 C16 1.436(4) . ?
O5 C18 1.367(5) . ?
O5 C23 1.428(5) . ?
O6 C22 1.370(4) . ?
O6 C24 1.437(4) . ?
O7 C26 1.363(4) . ?
O7 C31 1.432(4) . ?
O8 C30 1.369(4) . ?
O8 C32 1.435(5) . ?
O9 C34 1.359(4) . ?
O9 C39 1.427(5) . ?
O10 C38 1.366(4) . ?
O10 C40 1.439(4) . ?
O11 C42 1.363(4) . ?
O11 C47 1.433(4) . ?
O12 C46 1.362(4) . ?
O12 C48 1.432(4) . ?
C1 C6 1.407(5) . ?
C1 C2 1.409(5) . ?
C2 C3 1.392(5) . ?
C3 C4 1.393(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.399(5) . ?
C5 H5 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.396(5) . ?
C9 C14 1.409(5) . ?
C10 C11 1.398(5) . ?
C11 C12 1.383(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.378(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.397(5) . ?
C13 H13 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.407(5) . ?
C17 C22 1.412(5) . ?
C18 C19 1.395(5) . ?
C19 C20 1.388(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.388(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.390(5) . ?
C21 H21 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C30 1.405(5) . ?
C25 C26 1.415(5) . ?
C26 C27 1.395(5) . ?
C27 C28 1.387(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.375(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.398(5) . ?
C29 H29 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C38 1.404(5) . ?
C33 C34 1.411(5) . ?
C34 C35 1.404(5) . ?
C35 C36 1.378(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.389(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.406(4) . ?
C37 H37 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.404(5) . ?
C41 C46 1.409(5) . ?
C42 C43 1.399(5) . ?
C43 C44 1.384(6) . ?
C43 H43 0.9300 . ?
C44 C45 1.393(6) . ?
C44 H44 0.9300 . ?
C45 C46 1.403(5) . ?
C45 H45 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 Cl1 1.744(6) . ?
C49 Cl2 1.770(6) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?

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
P1 Au1 P2 173.56(3) . . ?
C1 P1 C9 106.17(15) . . ?
C1 P1 C17 108.21(15) . . ?
C9 P1 C17 109.64(15) . . ?
C1 P1 Au1 114.41(11) . . ?
C9 P1 Au1 107.92(11) . . ?
C17 P1 Au1 110.34(11) . . ?
C41 P2 C25 108.42(15) . . ?
C41 P2 C33 108.43(15) . . ?
C25 P2 C33 109.70(15) . . ?
C41 P2 Au1 110.27(11) . . ?
C25 P2 Au1 112.59(11) . . ?
C33 P2 Au1 107.35(11) . . ?
F3 P3 F6 90.01(5) . . ?
F5A P3 F6A 89.99(5) . . ?
F5A P3 F4A 89.94(5) . . ?
F6A P3 F4A 174.7(6) . . ?
F3 P3 F4 89.94(5) . . ?
F6 P3 F4 175.5(5) . . ?
F3 P3 F5 176.4(6) . . ?
F6 P3 F5 89.92(5) . . ?
F4 P3 F5 89.85(5) . . ?
F5A P3 F3A 176.3(7) . . ?
F6A P3 F3A 89.89(5) . . ?
F4A P3 F3A 89.84(5) . . ?
F5A P3 F1 91.7(6) . . ?
F3 P3 F1 89.2(5) . . ?
F6 P3 F1 82.8(4) . . ?
F6A P3 F1 95.7(4) . . ?
F4A P3 F1 89.6(5) . . ?
F4 P3 F1 92.7(5) . . ?
F5 P3 F1 87.2(5) . . ?
F3A P3 F1 92.0(5) . . ?
F5A P3 F2 87.9(6) . . ?
F3 P3 F2 91.3(5) . . ?
F6 P3 F2 97.0(4) . . ?
F6A P3 F2 84.3(4) . . ?
F4A P3 F2 90.4(5) . . ?
F4 P3 F2 87.5(5) . . ?
F5 P3 F2 92.3(6) . . ?
F3A P3 F2 88.5(5) . . ?
F1 P3 F2 179.5(2) . . ?
C2 O1 C7 118.4(3) . . ?
C6 O2 C8 118.4(3) . . ?
C10 O3 C15 118.3(3) . . ?
C14 O4 C16 117.8(3) . . ?
C18 O5 C23 118.8(3) . . ?
C22 O6 C24 117.5(3) . . ?
C26 O7 C31 119.1(3) . . ?
C30 O8 C32 117.8(3) . . ?
C34 O9 C39 118.6(3) . . ?
C38 O10 C40 117.7(3) . . ?
C42 O11 C47 116.9(3) . . ?
C46 O12 C48 118.8(3) . . ?
C6 C1 C2 117.7(3) . . ?
C6 C1 P1 117.5(2) . . ?
C2 C1 P1 124.8(3) . . ?
O1 C2 C3 122.7(3) . . ?
O1 C2 C1 116.2(3) . . ?
C3 C2 C1 121.1(3) . . ?
C2 C3 C4 118.9(4) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 122.0(4) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 118.4(4) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
O2 C6 C5 123.6(3) . . ?
O2 C6 C1 114.6(3) . . ?
C5 C6 C1 121.7(3) . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C14 117.6(3) . . ?
C10 C9 P1 125.7(3) . . ?
C14 C9 P1 116.6(3) . . ?
O3 C10 C9 116.3(3) . . ?
O3 C10 C11 122.4(3) . . ?
C9 C10 C11 121.2(3) . . ?
C12 C11 C10 119.4(4) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C13 C12 C11 121.0(3) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 119.4(3) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
O4 C14 C13 123.8(3) . . ?
O4 C14 C9 115.0(3) . . ?
C13 C14 C9 121.2(3) . . ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 117.6(3) . . ?
C18 C17 P1 125.0(3) . . ?
C22 C17 P1 117.3(2) . . ?
O5 C18 C19 121.6(3) . . ?
O5 C18 C17 117.8(3) . . ?
C19 C18 C17 120.5(3) . . ?
C20 C19 C18 120.3(4) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C19 120.6(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 119.1(4) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
O6 C22 C21 122.7(3) . . ?
O6 C22 C17 115.5(3) . . ?
C21 C22 C17 121.8(3) . . ?
O5 C23 H23A 109.5 . . ?
O5 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O5 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O6 C24 H24A 109.5 . . ?
O6 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O6 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 117.7(3) . . ?
C30 C25 P2 117.2(3) . . ?
C26 C25 P2 125.1(3) . . ?
O7 C26 C27 122.5(3) . . ?
O7 C26 C25 116.9(3) . . ?
C27 C26 C25 120.6(3) . . ?
C28 C27 C26 119.2(3) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C29 C28 C27 122.1(4) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C28 C29 C30 118.6(4) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 H29 120.7 . . ?
O8 C30 C29 123.2(3) . . ?
O8 C30 C25 115.2(3) . . ?
C29 C30 C25 121.6(3) . . ?
O7 C31 H31A 109.5 . . ?
O7 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O7 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O8 C32 H32A 109.5 . . ?
O8 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O8 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 C34 118.0(3) . . ?
C38 C33 P2 116.7(2) . . ?
C34 C33 P2 125.1(3) . . ?
O9 C34 C35 122.8(3) . . ?
O9 C34 C33 116.8(3) . . ?
C35 C34 C33 120.4(3) . . ?
C36 C35 C34 119.9(3) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C37 121.6(3) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C36 C37 C38 118.3(3) . . ?
C36 C37 H37 120.8 . . ?
C38 C37 H37 120.8 . . ?
O10 C38 C33 115.9(3) . . ?
O10 C38 C37 122.4(3) . . ?
C33 C38 C37 121.7(3) . . ?
O9 C39 H39A 109.5 . . ?
O9 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O9 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O10 C40 H40A 109.5 . . ?
O10 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O10 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 117.9(3) . . ?
C42 C41 P2 124.7(2) . . ?
C46 C41 P2 117.4(2) . . ?
O11 C42 C43 122.3(3) . . ?
O11 C42 C41 116.6(3) . . ?
C43 C42 C41 121.2(3) . . ?
C44 C43 C42 119.6(3) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C43 C44 C45 121.0(3) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C44 C45 C46 119.2(3) . . ?
C44 C45 H45 120.4 . . ?
C46 C45 H45 120.4 . . ?
O12 C46 C45 123.7(3) . . ?
O12 C46 C41 115.3(3) . . ?
C45 C46 C41 121.0(3) . . ?
O11 C47 H47A 109.5 . . ?
O11 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O11 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O12 C48 H48A 109.5 . . ?
O12 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O12 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Cl1 C49 Cl2 112.4(3) . . ?
Cl1 C49 H49A 109.1 . . ?
Cl2 C49 H49A 109.1 . . ?
Cl1 C49 H49B 109.1 . . ?
Cl2 C49 H49B 109.1 . . ?
H49A C49 H49B 107.9 . . ?

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
C9 P1 C1 C6 159.1(3) . . . . ?
C17 P1 C1 C6 -83.2(3) . . . . ?
Au1 P1 C1 C6 40.2(3) . . . . ?
C9 P1 C1 C2 -23.8(3) . . . . ?
C17 P1 C1 C2 93.9(3) . . . . ?
Au1 P1 C1 C2 -142.7(3) . . . . ?
C7 O1 C2 C3 -8.9(5) . . . . ?
C7 O1 C2 C1 173.2(3) . . . . ?
C6 C1 C2 O1 173.2(3) . . . . ?
P1 C1 C2 O1 -3.9(5) . . . . ?
C6 C1 C2 C3 -4.7(5) . . . . ?
P1 C1 C2 C3 178.2(3) . . . . ?
O1 C2 C3 C4 -176.7(4) . . . . ?
C1 C2 C3 C4 1.1(5) . . . . ?
C2 C3 C4 C5 2.0(6) . . . . ?
C3 C4 C5 C6 -1.1(6) . . . . ?
C8 O2 C6 C5 -1.9(6) . . . . ?
C8 O2 C6 C1 175.4(4) . . . . ?
C4 C5 C6 O2 174.2(4) . . . . ?
C4 C5 C6 C1 -2.8(6) . . . . ?
C2 C1 C6 O2 -171.6(3) . . . . ?
P1 C1 C6 O2 5.7(4) . . . . ?
C2 C1 C6 C5 5.7(5) . . . . ?
P1 C1 C6 C5 -177.0(3) . . . . ?
C1 P1 C9 C10 104.2(3) . . . . ?
C17 P1 C9 C10 -12.5(3) . . . . ?
Au1 P1 C9 C10 -132.7(3) . . . . ?
C1 P1 C9 C14 -75.0(3) . . . . ?
C17 P1 C9 C14 168.3(2) . . . . ?
Au1 P1 C9 C14 48.1(3) . . . . ?
C15 O3 C10 C9 -167.3(3) . . . . ?
C15 O3 C10 C11 12.3(5) . . . . ?
C14 C9 C10 O3 175.6(3) . . . . ?
P1 C9 C10 O3 -3.5(5) . . . . ?
C14 C9 C10 C11 -4.0(5) . . . . ?
P1 C9 C10 C11 176.9(3) . . . . ?
O3 C10 C11 C12 -177.2(3) . . . . ?
C9 C10 C11 C12 2.4(6) . . . . ?
C10 C11 C12 C13 -0.4(6) . . . . ?
C11 C12 C13 C14 0.0(5) . . . . ?
C16 O4 C14 C13 14.5(5) . . . . ?
C16 O4 C14 C9 -167.7(3) . . . . ?
C12 C13 C14 O4 175.9(3) . . . . ?
C12 C13 C14 C9 -1.7(5) . . . . ?
C10 C9 C14 O4 -174.2(3) . . . . ?
P1 C9 C14 O4 5.0(4) . . . . ?
C10 C9 C14 C13 3.6(5) . . . . ?
P1 C9 C14 C13 -177.1(3) . . . . ?
C1 P1 C17 C18 -4.6(3) . . . . ?
C9 P1 C17 C18 110.8(3) . . . . ?
Au1 P1 C17 C18 -130.5(3) . . . . ?
C1 P1 C17 C22 170.9(2) . . . . ?
C9 P1 C17 C22 -73.7(3) . . . . ?
Au1 P1 C17 C22 45.1(3) . . . . ?
C23 O5 C18 C19 -32.9(5) . . . . ?
C23 O5 C18 C17 149.4(4) . . . . ?
C22 C17 C18 O5 176.7(3) . . . . ?
P1 C17 C18 O5 -7.8(4) . . . . ?
C22 C17 C18 C19 -1.1(5) . . . . ?
P1 C17 C18 C19 174.4(3) . . . . ?
O5 C18 C19 C20 -177.8(3) . . . . ?
C17 C18 C19 C20 -0.1(6) . . . . ?
C18 C19 C20 C21 1.0(6) . . . . ?
C19 C20 C21 C22 -0.7(6) . . . . ?
C24 O6 C22 C21 20.6(5) . . . . ?
C24 O6 C22 C17 -161.2(3) . . . . ?
C20 C21 C22 O6 177.5(3) . . . . ?
C20 C21 C22 C17 -0.6(5) . . . . ?
C18 C17 C22 O6 -176.7(3) . . . . ?
P1 C17 C22 O6 7.4(4) . . . . ?
C18 C17 C22 C21 1.5(5) . . . . ?
P1 C17 C22 C21 -174.4(3) . . . . ?
C41 P2 C25 C30 159.3(3) . . . . ?
C33 P2 C25 C30 -82.5(3) . . . . ?
Au1 P2 C25 C30 37.0(3) . . . . ?
C41 P2 C25 C26 -18.4(3) . . . . ?
C33 P2 C25 C26 99.9(3) . . . . ?
Au1 P2 C25 C26 -140.7(3) . . . . ?
C31 O7 C26 C27 -14.1(5) . . . . ?
C31 O7 C26 C25 167.0(3) . . . . ?
C30 C25 C26 O7 176.0(3) . . . . ?
P2 C25 C26 O7 -6.4(5) . . . . ?
C30 C25 C26 C27 -2.9(5) . . . . ?
P2 C25 C26 C27 174.7(3) . . . . ?
O7 C26 C27 C28 -178.8(3) . . . . ?
C25 C26 C27 C28 0.0(5) . . . . ?
C26 C27 C28 C29 1.7(6) . . . . ?
C27 C28 C29 C30 -0.4(6) . . . . ?
C32 O8 C30 C29 12.0(6) . . . . ?
C32 O8 C30 C25 -170.1(4) . . . . ?
C28 C29 C30 O8 175.1(4) . . . . ?
C28 C29 C30 C25 -2.7(6) . . . . ?
C26 C25 C30 O8 -173.7(3) . . . . ?
P2 C25 C30 O8 8.5(4) . . . . ?
C26 C25 C30 C29 4.3(5) . . . . ?
P2 C25 C30 C29 -173.6(3) . . . . ?
C41 P2 C33 C38 -74.6(3) . . . . ?
C25 P2 C33 C38 167.2(2) . . . . ?
Au1 P2 C33 C38 44.6(3) . . . . ?
C41 P2 C33 C34 111.5(3) . . . . ?
C25 P2 C33 C34 -6.8(3) . . . . ?
Au1 P2 C33 C34 -129.4(3) . . . . ?
C39 O9 C34 C35 -12.0(5) . . . . ?
C39 O9 C34 C33 169.0(3) . . . . ?
C38 C33 C34 O9 176.1(3) . . . . ?
P2 C33 C34 O9 -10.0(4) . . . . ?
C38 C33 C34 C35 -2.9(5) . . . . ?
P2 C33 C34 C35 171.0(3) . . . . ?
O9 C34 C35 C36 -178.0(3) . . . . ?
C33 C34 C35 C36 1.0(5) . . . . ?
C34 C35 C36 C37 0.9(5) . . . . ?
C35 C36 C37 C38 -0.7(5) . . . . ?
C40 O10 C38 C33 -164.8(3) . . . . ?
C40 O10 C38 C37 15.4(4) . . . . ?
C34 C33 C38 O10 -176.7(3) . . . . ?
P2 C33 C38 O10 8.9(4) . . . . ?
C34 C33 C38 C37 3.1(5) . . . . ?
P2 C33 C38 C37 -171.3(2) . . . . ?
C36 C37 C38 O10 178.5(3) . . . . ?
C36 C37 C38 C33 -1.3(5) . . . . ?
C25 P2 C41 C42 92.6(3) . . . . ?
C33 P2 C41 C42 -26.5(3) . . . . ?
Au1 P2 C41 C42 -143.7(3) . . . . ?
C25 P2 C41 C46 -85.6(3) . . . . ?
C33 P2 C41 C46 155.4(3) . . . . ?
Au1 P2 C41 C46 38.1(3) . . . . ?
C47 O11 C42 C43 28.9(5) . . . . ?
C47 O11 C42 C41 -149.9(3) . . . . ?
C46 C41 C42 O11 173.8(3) . . . . ?
P2 C41 C42 O11 -4.3(4) . . . . ?
C46 C41 C42 C43 -4.9(5) . . . . ?
P2 C41 C42 C43 177.0(3) . . . . ?
O11 C42 C43 C44 -178.1(3) . . . . ?
C41 C42 C43 C44 0.6(5) . . . . ?
C42 C43 C44 C45 2.4(6) . . . . ?
C43 C44 C45 C46 -0.8(5) . . . . ?
C48 O12 C46 C45 3.1(5) . . . . ?
C48 O12 C46 C41 -179.7(3) . . . . ?
C44 C45 C46 O12 173.3(3) . . . . ?
C44 C45 C46 C41 -3.8(5) . . . . ?
C42 C41 C46 O12 -170.8(3) . . . . ?
P2 C41 C46 O12 7.5(4) . . . . ?
C42 C41 C46 C45 6.5(5) . . . . ?
P2 C41 C46 C45 -175.2(3) . . . . ?

_refine_diff_density_max         1.632
_refine_diff_density_min         -1.116
_refine_diff_density_rms         0.114


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/hexane'
####################################################################### 
# 
# 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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1811856'
_audit_update_record             
;
2017-12-17 deposited with the CCDC.
2018-08-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_shelx               
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        3.4 Ratio
RESPONSE: The ellipsoids of a methyl carbon shows some elongation due to rotational disorder, which was not modelled.
;
_vrf_PLAT242_shelx               
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         O4 Check
RESPONSE: The attached methyl group shows some elongation due to free rotation, thereby making the ellipsoids of this oxygen atom appear smaller by comparison.
;
# Added during the CSD deposition process: Sunday 17 December 2017 11:21 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H27 Au Cl O6 P'
_chemical_formula_sum            'C24 H27 Au Cl O6 P'
_chemical_formula_weight         674.84

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'
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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.874(2)
_cell_length_b                   14.940(3)
_cell_length_c                   16.308(3)
_cell_angle_alpha                107.912(4)
_cell_angle_beta                 91.326(4)
_cell_angle_gamma                93.609(4)
_cell_volume                     2513.4(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9862
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      32.46

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.043
_exptl_absorpt_coefficient_mu    6.060
_shelx_estimated_absorpt_T_min   0.267
_shelx_estimated_absorpt_T_max   0.781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.573
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            125615
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.619
_diffrn_reflns_theta_max         32.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             18205
_reflns_number_gt                15950
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0127P)²+1.1557P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18205
_refine_ls_number_parameters     607
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0170
_refine_ls_wR_factor_ref         0.0370
_refine_ls_wR_factor_gt          0.0354
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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 1.02477(2) 0.78568(2) 0.56603(2) 0.01686(1) Uani 1 1 d . . . . .
Au2 Au 0.27926(2) 0.65488(2) 0.12893(2) 0.02142(2) Uani 1 1 d . . . . .
Cl1 Cl 1.20152(4) 0.85504(3) 0.64610(3) 0.02927(8) Uani 1 1 d . . . . .
Cl2 Cl 0.29763(4) 0.51962(3) 0.16591(3) 0.03253(9) Uani 1 1 d . . . . .
P1 P 0.85181(4) 0.71263(3) 0.49153(2) 0.01664(7) Uani 1 1 d . . . . .
P2 P 0.26297(4) 0.78630(3) 0.09122(3) 0.02098(8) Uani 1 1 d . . . . .
O1 O 0.87215(12) 0.50435(8) 0.39641(8) 0.0311(3) Uani 1 1 d . . . . .
O2 O 0.78599(12) 0.71893(9) 0.66137(8) 0.0302(3) Uani 1 1 d . . . . .
O3 O 0.57904(12) 0.68071(11) 0.54505(10) 0.0380(3) Uani 1 1 d . . . . .
O4 O 0.86312(12) 0.89038(9) 0.47153(9) 0.0334(3) Uani 1 1 d . . . . .
O5 O 1.06159(12) 0.74946(10) 0.38474(8) 0.0346(3) Uani 1 1 d . . . . .
O6 O 0.65938(11) 0.61115(9) 0.36839(8) 0.0305(3) Uani 1 1 d . . . . .
O7 O 0.15895(13) 0.95151(9) 0.22403(8) 0.0344(3) Uani 1 1 d . . . . .
O8 O 0.05584(13) 0.67723(9) -0.00332(9) 0.0349(3) Uani 1 1 d . . . . .
O9 O 0.13334(12) 0.82941(10) -0.06649(8) 0.0325(3) Uani 1 1 d . . . . .
O10 O 0.48283(13) 0.71325(10) 0.02752(8) 0.0348(3) Uani 1 1 d . . . . .
O11 O 0.44674(14) 0.80714(10) 0.23918(9) 0.0389(3) Uani 1 1 d . . . . .
O12 O 0.28343(13) 0.96714(9) 0.06101(8) 0.0324(3) Uani 1 1 d . . . . .
C1 C 0.82142(14) 0.60974(11) 0.52784(11) 0.0208(3) Uani 1 1 d . . . . .
C2 C 0.84158(15) 0.51719(11) 0.47895(12) 0.0249(3) Uani 1 1 d . . . . .
C3 C 0.83193(17) 0.44417(13) 0.51599(15) 0.0343(4) Uani 1 1 d . . . . .
H3 H 0.8456 0.3815 0.4826 0.041 Uiso 1 1 calc R U . . .
C4 C 0.80254(19) 0.46376(15) 0.60104(16) 0.0415(5) Uani 1 1 d . . . . .
H4 H 0.7954 0.4138 0.6256 0.050 Uiso 1 1 calc R U . . .
C5 C 0.78322(18) 0.55383(15) 0.65143(14) 0.0359(4) Uani 1 1 d . . . . .
H5 H 0.7624 0.5660 0.7099 0.043 Uiso 1 1 calc R U . . .
C6 C 0.79482(15) 0.62671(13) 0.61507(12) 0.0263(3) Uani 1 1 d . . . . .
C7 C 0.8831(2) 0.41122(13) 0.34210(15) 0.0394(5) Uani 1 1 d . . . . .
H7A H 0.9504 0.3836 0.3647 0.059 Uiso 1 1 calc R U . . .
H7B H 0.9008 0.4124 0.2838 0.059 Uiso 1 1 calc R U . . .
H7C H 0.8056 0.3732 0.3402 0.059 Uiso 1 1 calc R U . . .
C8 C 0.7249(2) 0.73793(19) 0.74032(14) 0.0507(6) Uani 1 1 d . . . . .
H8A H 0.6490 0.6966 0.7319 0.076 Uiso 1 1 calc R U . . .
H8B H 0.7046 0.8040 0.7593 0.076 Uiso 1 1 calc R U . . .
H8C H 0.7791 0.7263 0.7843 0.076 Uiso 1 1 calc R U . . .
C9 C 0.72390(15) 0.78843(11) 0.51331(10) 0.0219(3) Uani 1 1 d . . . . .
C10 C 0.60693(16) 0.76904(14) 0.54052(12) 0.0305(4) Uani 1 1 d . . . . .
C11 C 0.5231(2) 0.83907(18) 0.56191(13) 0.0446(5) Uani 1 1 d . . . . .
H11 H 0.4442 0.8263 0.5814 0.053 Uiso 1 1 calc R U . . .
C12 C 0.5557(2) 0.92670(17) 0.55443(15) 0.0497(6) Uani 1 1 d . . . . .
H12 H 0.4997 0.9747 0.5713 0.060 Uiso 1 1 calc R U . . .
C13 C 0.6672(2) 0.94693(14) 0.52321(14) 0.0420(5) Uani 1 1 d . . . . .
H13 H 0.6867 1.0069 0.5161 0.050 Uiso 1 1 calc R U . . .
C14 C 0.75048(17) 0.87725(12) 0.50240(11) 0.0281(4) Uani 1 1 d . . . . .
C15 C 0.45294(19) 0.6526(2) 0.55061(17) 0.0567(7) Uani 1 1 d . . . . .
H15A H 0.4219 0.6919 0.6049 0.085 Uiso 1 1 calc R U . . .
H15B H 0.4452 0.5863 0.5488 0.085 Uiso 1 1 calc R U . . .
H15C H 0.4048 0.6602 0.5020 0.085 Uiso 1 1 calc R U . . .
C16 C 0.8791(3) 0.9589(2) 0.4279(2) 0.0712(9) Uani 1 1 d . . . . .
H16A H 0.8112 0.9499 0.3849 0.107 Uiso 1 1 calc R U . . .
H16B H 0.9576 0.9519 0.3991 0.107 Uiso 1 1 calc R U . . .
H16C H 0.8795 1.0221 0.4697 0.107 Uiso 1 1 calc R U . . .
C17 C 0.85956(15) 0.67899(11) 0.37482(10) 0.0216(3) Uani 1 1 d . . . . .
C18 C 0.96379(17) 0.70112(12) 0.33352(11) 0.0275(3) Uani 1 1 d . . . . .
C19 C 0.9647(2) 0.67356(15) 0.24370(12) 0.0380(4) Uani 1 1 d . . . . .
H19 H 1.0346 0.6895 0.2158 0.046 Uiso 1 1 calc R U . . .
C20 C 0.8627(2) 0.62286(16) 0.19597(12) 0.0426(5) Uani 1 1 d . . . . .
H20 H 0.8643 0.6033 0.1348 0.051 Uiso 1 1 calc R U . . .
C21 C 0.7584(2) 0.59954(14) 0.23398(12) 0.0367(4) Uani 1 1 d . . . . .
H21 H 0.6893 0.5643 0.1998 0.044 Uiso 1 1 calc R U . . .
C22 C 0.75705(17) 0.62897(12) 0.32372(11) 0.0267(3) Uani 1 1 d . . . . .
C23 C 1.1685(2) 0.77611(16) 0.34615(14) 0.0405(5) Uani 1 1 d . . . . .
H23A H 1.2007 0.7197 0.3067 0.061 Uiso 1 1 calc R U . . .
H23B H 1.2317 0.8081 0.3913 0.061 Uiso 1 1 calc R U . . .
H23C H 1.1467 0.8189 0.3139 0.061 Uiso 1 1 calc R U . . .
C24 C 0.5623(2) 0.54465(16) 0.32297(15) 0.0451(5) Uani 1 1 d . . . . .
H24A H 0.5223 0.5683 0.2801 0.068 Uiso 1 1 calc R U . . .
H24B H 0.5017 0.5355 0.3638 0.068 Uiso 1 1 calc R U . . .
H24C H 0.5963 0.4844 0.2938 0.068 Uiso 1 1 calc R U . . .
C25 C 0.10501(15) 0.81883(12) 0.10538(11) 0.0241(3) Uani 1 1 d . . . . .
C26 C 0.06764(16) 0.89696(12) 0.16976(11) 0.0266(3) Uani 1 1 d . . . . .
C27 C -0.05689(18) 0.91417(14) 0.17827(13) 0.0342(4) Uani 1 1 d . . . . .
H27 H -0.0815 0.9679 0.2216 0.041 Uiso 1 1 calc R U . . .
C28 C -0.14376(18) 0.85200(16) 0.12284(15) 0.0401(5) Uani 1 1 d . . . . .
H28 H -0.2283 0.8645 0.1276 0.048 Uiso 1 1 calc R U . . .
C29 C -0.11087(18) 0.77225(15) 0.06067(14) 0.0373(4) Uani 1 1 d . . . . .
H29 H -0.1721 0.7298 0.0236 0.045 Uiso 1 1 calc R U . . .
C30 C 0.01300(17) 0.75493(13) 0.05298(12) 0.0296(4) Uani 1 1 d . . . . .
C31 C 0.1323(2) 1.03985(14) 0.28080(13) 0.0409(5) Uani 1 1 d . . . . .
H31A H 0.0952 1.0770 0.2479 0.061 Uiso 1 1 calc R U . . .
H31B H 0.2087 1.0736 0.3108 0.061 Uiso 1 1 calc R U . . .
H31C H 0.0746 1.0303 0.3231 0.061 Uiso 1 1 calc R U . . .
C32 C -0.0297(2) 0.61263(17) -0.06420(15) 0.0515(6) Uani 1 1 d . . . . .
H32A H -0.0873 0.5825 -0.0337 0.077 Uiso 1 1 calc R U . . .
H32B H 0.0152 0.5644 -0.1047 0.077 Uiso 1 1 calc R U . . .
H32C H -0.0756 0.6467 -0.0960 0.077 Uiso 1 1 calc R U . . .
C33 C 0.30488(16) 0.76538(11) -0.02088(10) 0.0234(3) Uani 1 1 d . . . . .
C34 C 0.23828(17) 0.78570(12) -0.08730(11) 0.0262(3) Uani 1 1 d . . . . .
C35 C 0.28175(19) 0.76113(13) -0.17049(11) 0.0323(4) Uani 1 1 d . . . . .
H35 H 0.2370 0.7750 -0.2153 0.039 Uiso 1 1 calc R U . . .
C36 C 0.3897(2) 0.71677(15) -0.18757(12) 0.0386(5) Uani 1 1 d . . . . .
H36 H 0.4174 0.6992 -0.2448 0.046 Uiso 1 1 calc R U . . .
C37 C 0.45891(19) 0.69706(14) -0.12407(12) 0.0348(4) Uani 1 1 d . . . . .
H37 H 0.5333 0.6665 -0.1368 0.042 Uiso 1 1 calc R U . . .
C38 C 0.41643(17) 0.72334(12) -0.04097(11) 0.0269(3) Uani 1 1 d . . . . .
C39 C 0.0601(2) 0.84555(19) -0.13328(14) 0.0487(6) Uani 1 1 d . . . . .
H39A H 0.1079 0.8864 -0.1596 0.073 Uiso 1 1 calc R U . . .
H39B H -0.0138 0.8761 -0.1090 0.073 Uiso 1 1 calc R U . . .
H39C H 0.0356 0.7852 -0.1772 0.073 Uiso 1 1 calc R U . . .
C40 C 0.5633(2) 0.64009(19) 0.01252(17) 0.0522(6) Uani 1 1 d . . . . .
H40A H 0.5183 0.5800 -0.0193 0.078 Uiso 1 1 calc R U . . .
H40B H 0.5961 0.6365 0.0678 0.078 Uiso 1 1 calc R U . . .
H40C H 0.6316 0.6529 -0.0214 0.078 Uiso 1 1 calc R U . . .
C41 C 0.37173(15) 0.88571(11) 0.14573(10) 0.0232(3) Uani 1 1 d . . . . .
C42 C 0.45969(17) 0.88204(13) 0.20846(11) 0.0279(3) Uani 1 1 d . . . . .
C43 C 0.55427(17) 0.95364(14) 0.23721(12) 0.0343(4) Uani 1 1 d . . . . .
H43 H 0.6156 0.9501 0.2783 0.041 Uiso 1 1 calc R U . . .
C44 C 0.55819(19) 1.02925(15) 0.20578(13) 0.0377(4) Uani 1 1 d . . . . .
H44 H 0.6234 1.0771 0.2254 0.045 Uiso 1 1 calc R U . . .
C45 C 0.47005(18) 1.03779(13) 0.14646(12) 0.0332(4) Uani 1 1 d . . . . .
H45 H 0.4731 1.0911 0.1263 0.040 Uiso 1 1 calc R U . . .
C46 C 0.37680(16) 0.96569(12) 0.11737(11) 0.0263(3) Uani 1 1 d . . . . .
C47 C 0.5399(2) 0.79544(18) 0.29687(16) 0.0547(7) Uani 1 1 d . . . . .
H47A H 0.6197 0.7929 0.2699 0.082 Uiso 1 1 calc R U . . .
H47B H 0.5205 0.7366 0.3103 0.082 Uiso 1 1 calc R U . . .
H47C H 0.5436 0.8488 0.3502 0.082 Uiso 1 1 calc R U . . .
C48 C 0.2846(2) 1.04166(14) 0.02389(14) 0.0399(5) Uani 1 1 d . . . . .
H48A H 0.2792 1.1018 0.0695 0.060 Uiso 1 1 calc R U . . .
H48B H 0.2141 1.0310 -0.0173 0.060 Uiso 1 1 calc R U . . .
H48C H 0.3614 1.0436 -0.0060 0.060 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 2.2416(5) . ?
Au1 Cl1 2.2965(5) . ?
Au2 P2 2.2464(6) . ?
Au2 Cl2 2.2981(6) . ?
P1 C17 1.8184(16) . ?
P1 C9 1.8213(16) . ?
P1 C1 1.8242(16) . ?
P2 C25 1.8150(17) . ?
P2 C41 1.8202(17) . ?
P2 C33 1.8309(17) . ?
O1 C2 1.353(2) . ?
O1 C7 1.415(2) . ?
O2 C6 1.363(2) . ?
O2 C8 1.420(2) . ?
O3 C10 1.360(2) . ?
O3 C15 1.422(2) . ?
O4 C14 1.361(2) . ?
O4 C16 1.419(2) . ?
O5 C18 1.357(2) . ?
O5 C23 1.427(2) . ?
O6 C22 1.360(2) . ?
O6 C24 1.424(2) . ?
O7 C26 1.359(2) . ?
O7 C31 1.411(2) . ?
O8 C30 1.356(2) . ?
O8 C32 1.427(2) . ?
O9 C34 1.349(2) . ?
O9 C39 1.423(2) . ?
O10 C38 1.368(2) . ?
O10 C40 1.410(2) . ?
O11 C42 1.361(2) . ?
O11 C47 1.421(2) . ?
O12 C46 1.359(2) . ?
O12 C48 1.421(2) . ?
C1 C2 1.401(2) . ?
C1 C6 1.406(2) . ?
C2 C3 1.400(2) . ?
C3 C4 1.376(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(2) . ?
C5 H5 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.399(2) . ?
C9 C14 1.406(2) . ?
C10 C11 1.399(3) . ?
C11 C12 1.377(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.377(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(2) . ?
C13 H13 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.402(2) . ?
C17 C18 1.404(2) . ?
C18 C19 1.395(2) . ?
C19 C20 1.378(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.393(2) . ?
C21 H21 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.398(2) . ?
C25 C30 1.407(2) . ?
C26 C27 1.396(2) . ?
C27 C28 1.380(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.379(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(3) . ?
C29 H29 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C38 1.400(2) . ?
C33 C34 1.408(2) . ?
C34 C35 1.394(2) . ?
C35 C36 1.377(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.380(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.389(2) . ?
C37 H37 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.400(2) . ?
C41 C46 1.406(2) . ?
C42 C43 1.397(3) . ?
C43 C44 1.375(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.385(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.393(2) . ?
C45 H45 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?

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
P1 Au1 Cl1 177.099(15) . . ?
P2 Au2 Cl2 179.199(16) . . ?
C17 P1 C9 103.20(7) . . ?
C17 P1 C1 111.37(8) . . ?
C9 P1 C1 111.14(8) . . ?
C17 P1 Au1 115.29(6) . . ?
C9 P1 Au1 111.64(6) . . ?
C1 P1 Au1 104.39(5) . . ?
C25 P2 C41 111.10(8) . . ?
C25 P2 C33 110.88(8) . . ?
C41 P2 C33 100.52(8) . . ?
C25 P2 Au2 108.05(6) . . ?
C41 P2 Au2 116.04(6) . . ?
C33 P2 Au2 110.11(6) . . ?
C2 O1 C7 118.44(15) . . ?
C6 O2 C8 117.34(16) . . ?
C10 O3 C15 117.89(17) . . ?
C14 O4 C16 118.25(17) . . ?
C18 O5 C23 119.37(15) . . ?
C22 O6 C24 118.46(16) . . ?
C26 O7 C31 119.12(15) . . ?
C30 O8 C32 118.47(17) . . ?
C34 O9 C39 118.58(16) . . ?
C38 O10 C40 118.74(16) . . ?
C42 O11 C47 118.95(17) . . ?
C46 O12 C48 119.22(15) . . ?
C2 C1 C6 117.91(15) . . ?
C2 C1 P1 124.26(13) . . ?
C6 C1 P1 117.04(12) . . ?
O1 C2 C3 123.35(16) . . ?
O1 C2 C1 116.19(14) . . ?
C3 C2 C1 120.45(18) . . ?
C4 C3 C2 119.57(19) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C5 C4 C3 121.75(17) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 118.72(19) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
O2 C6 C5 122.93(17) . . ?
O2 C6 C1 115.47(14) . . ?
C5 C6 C1 121.56(18) . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C14 118.05(15) . . ?
C10 C9 P1 127.92(13) . . ?
C14 C9 P1 114.02(13) . . ?
O3 C10 C9 117.60(15) . . ?
O3 C10 C11 122.14(18) . . ?
C9 C10 C11 120.26(19) . . ?
C12 C11 C10 119.5(2) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C13 C12 C11 122.01(19) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C12 C13 C14 118.3(2) . . ?
C12 C13 H13 120.9 . . ?
C14 C13 H13 120.9 . . ?
O4 C14 C13 122.77(18) . . ?
O4 C14 C9 115.48(14) . . ?
C13 C14 C9 121.74(19) . . ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 118.46(15) . . ?
C22 C17 P1 118.67(13) . . ?
C18 C17 P1 122.87(13) . . ?
O5 C18 C19 122.48(17) . . ?
O5 C18 C17 117.07(15) . . ?
C19 C18 C17 120.45(18) . . ?
C20 C19 C18 119.13(19) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C19 C20 C21 122.28(18) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 H20 118.9 . . ?
C20 C21 C22 118.33(19) . . ?
C20 C21 H21 120.8 . . ?
C22 C21 H21 120.8 . . ?
O6 C22 C21 123.71(17) . . ?
O6 C22 C17 114.97(15) . . ?
C21 C22 C17 121.32(18) . . ?
O5 C23 H23A 109.5 . . ?
O5 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O5 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O6 C24 H24A 109.5 . . ?
O6 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O6 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 118.02(16) . . ?
C26 C25 P2 124.85(13) . . ?
C30 C25 P2 116.79(13) . . ?
O7 C26 C27 123.20(17) . . ?
O7 C26 C25 115.84(15) . . ?
C27 C26 C25 120.92(17) . . ?
C28 C27 C26 119.09(19) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C29 C28 C27 121.67(18) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C28 C29 C30 119.04(19) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 H29 120.5 . . ?
O8 C30 C29 124.29(17) . . ?
O8 C30 C25 114.60(16) . . ?
C29 C30 C25 121.11(18) . . ?
O7 C31 H31A 109.5 . . ?
O7 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O7 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O8 C32 H32A 109.5 . . ?
O8 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O8 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 C34 117.80(15) . . ?
C38 C33 P2 114.42(12) . . ?
C34 C33 P2 127.78(14) . . ?
O9 C34 C35 122.64(16) . . ?
O9 C34 C33 117.30(15) . . ?
C35 C34 C33 120.06(17) . . ?
C36 C35 C34 119.84(17) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C37 121.96(17) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 H36 119.0 . . ?
C36 C37 C38 117.95(19) . . ?
C36 C37 H37 121.0 . . ?
C38 C37 H37 121.0 . . ?
O10 C38 C37 122.33(17) . . ?
O10 C38 C33 115.32(15) . . ?
C37 C38 C33 122.31(17) . . ?
O9 C39 H39A 109.5 . . ?
O9 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O9 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O10 C40 H40A 109.5 . . ?
O10 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O10 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 118.27(16) . . ?
C42 C41 P2 122.63(13) . . ?
C46 C41 P2 118.74(12) . . ?
O11 C42 C43 123.12(16) . . ?
O11 C42 C41 116.79(16) . . ?
C43 C42 C41 120.08(17) . . ?
C44 C43 C42 119.74(18) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C45 122.11(18) . . ?
C43 C44 H44 118.9 . . ?
C45 C44 H44 118.9 . . ?
C44 C45 C46 117.85(18) . . ?
C44 C45 H45 121.1 . . ?
C46 C45 H45 121.1 . . ?
O12 C46 C45 123.34(17) . . ?
O12 C46 C41 114.82(15) . . ?
C45 C46 C41 121.83(17) . . ?
O11 C47 H47A 109.5 . . ?
O11 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O11 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O12 C48 H48A 109.5 . . ?
O12 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O12 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 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
C17 P1 C1 C2 19.70(16) . . . . ?
C9 P1 C1 C2 134.18(14) . . . . ?
Au1 P1 C1 C2 -105.33(13) . . . . ?
C17 P1 C1 C6 -170.71(12) . . . . ?
C9 P1 C1 C6 -56.23(14) . . . . ?
Au1 P1 C1 C6 64.26(13) . . . . ?
C7 O1 C2 C3 6.5(2) . . . . ?
C7 O1 C2 C1 -174.64(15) . . . . ?
C6 C1 C2 O1 -177.23(14) . . . . ?
P1 C1 C2 O1 -7.7(2) . . . . ?
C6 C1 C2 C3 1.7(2) . . . . ?
P1 C1 C2 C3 171.21(13) . . . . ?
O1 C2 C3 C4 178.79(17) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C8 O2 C6 C5 -20.5(3) . . . . ?
C8 O2 C6 C1 161.89(17) . . . . ?
C4 C5 C6 O2 -175.27(17) . . . . ?
C4 C5 C6 C1 2.2(3) . . . . ?
C2 C1 C6 O2 174.86(14) . . . . ?
P1 C1 C6 O2 4.6(2) . . . . ?
C2 C1 C6 C5 -2.8(2) . . . . ?
P1 C1 C6 C5 -173.08(14) . . . . ?
C17 P1 C9 C10 109.30(16) . . . . ?
C1 P1 C9 C10 -10.17(18) . . . . ?
Au1 P1 C9 C10 -126.28(15) . . . . ?
C17 P1 C9 C14 -72.10(14) . . . . ?
C1 P1 C9 C14 168.42(12) . . . . ?
Au1 P1 C9 C14 52.31(13) . . . . ?
C15 O3 C10 C9 -164.08(18) . . . . ?
C15 O3 C10 C11 15.8(3) . . . . ?
C14 C9 C10 O3 175.47(16) . . . . ?
P1 C9 C10 O3 -6.0(2) . . . . ?
C14 C9 C10 C11 -4.5(3) . . . . ?
P1 C9 C10 C11 174.09(15) . . . . ?
O3 C10 C11 C12 -178.74(19) . . . . ?
C9 C10 C11 C12 1.2(3) . . . . ?
C10 C11 C12 C13 2.6(3) . . . . ?
C11 C12 C13 C14 -2.8(3) . . . . ?
C16 O4 C14 C13 -25.1(3) . . . . ?
C16 O4 C14 C9 155.8(2) . . . . ?
C12 C13 C14 O4 -179.67(18) . . . . ?
C12 C13 C14 C9 -0.7(3) . . . . ?
C10 C9 C14 O4 -176.68(15) . . . . ?
P1 C9 C14 O4 4.6(2) . . . . ?
C10 C9 C14 C13 4.2(3) . . . . ?
P1 C9 C14 C13 -174.50(14) . . . . ?
C9 P1 C17 C22 -61.03(14) . . . . ?
C1 P1 C17 C22 58.29(15) . . . . ?
Au1 P1 C17 C22 176.97(11) . . . . ?
C9 P1 C17 C18 118.83(15) . . . . ?
C1 P1 C17 C18 -121.85(14) . . . . ?
Au1 P1 C17 C18 -3.17(16) . . . . ?
C23 O5 C18 C19 2.0(3) . . . . ?
C23 O5 C18 C17 -178.21(16) . . . . ?
C22 C17 C18 O5 -179.91(15) . . . . ?
P1 C17 C18 O5 0.2(2) . . . . ?
C22 C17 C18 C19 -0.1(3) . . . . ?
P1 C17 C18 C19 -179.98(14) . . . . ?
O5 C18 C19 C20 178.63(18) . . . . ?
C17 C18 C19 C20 -1.1(3) . . . . ?
C18 C19 C20 C21 1.1(3) . . . . ?
C19 C20 C21 C22 0.3(3) . . . . ?
C24 O6 C22 C21 12.1(3) . . . . ?
C24 O6 C22 C17 -167.09(16) . . . . ?
C20 C21 C22 O6 179.31(18) . . . . ?
C20 C21 C22 C17 -1.6(3) . . . . ?
C18 C17 C22 O6 -179.31(15) . . . . ?
P1 C17 C22 O6 0.6(2) . . . . ?
C18 C17 C22 C21 1.5(3) . . . . ?
P1 C17 C22 C21 -178.64(14) . . . . ?
C41 P2 C25 C26 -19.05(17) . . . . ?
C33 P2 C25 C26 -129.94(15) . . . . ?
Au2 P2 C25 C26 109.31(14) . . . . ?
C41 P2 C25 C30 167.78(13) . . . . ?
C33 P2 C25 C30 56.89(15) . . . . ?
Au2 P2 C25 C30 -63.86(14) . . . . ?
C31 O7 C26 C27 -13.2(3) . . . . ?
C31 O7 C26 C25 169.12(17) . . . . ?
C30 C25 C26 O7 173.79(15) . . . . ?
P2 C25 C26 O7 0.7(2) . . . . ?
C30 C25 C26 C27 -3.9(3) . . . . ?
P2 C25 C26 C27 -177.02(14) . . . . ?
O7 C26 C27 C28 -176.57(17) . . . . ?
C25 C26 C27 C28 1.0(3) . . . . ?
C26 C27 C28 C29 1.5(3) . . . . ?
C27 C28 C29 C30 -0.9(3) . . . . ?
C32 O8 C30 C29 5.9(3) . . . . ?
C32 O8 C30 C25 -174.59(17) . . . . ?
C28 C29 C30 O8 177.32(18) . . . . ?
C28 C29 C30 C25 -2.2(3) . . . . ?
C26 C25 C30 O8 -175.01(15) . . . . ?
P2 C25 C30 O8 -1.4(2) . . . . ?
C26 C25 C30 C29 4.6(3) . . . . ?
P2 C25 C30 C29 178.21(15) . . . . ?
C25 P2 C33 C38 -168.77(12) . . . . ?
C41 P2 C33 C38 73.67(14) . . . . ?
Au2 P2 C33 C38 -49.25(14) . . . . ?
C25 P2 C33 C34 10.62(18) . . . . ?
C41 P2 C33 C34 -106.94(16) . . . . ?
Au2 P2 C33 C34 130.14(14) . . . . ?
C39 O9 C34 C35 4.2(3) . . . . ?
C39 O9 C34 C33 -176.12(18) . . . . ?
C38 C33 C34 O9 -177.56(15) . . . . ?
P2 C33 C34 O9 3.1(2) . . . . ?
C38 C33 C34 C35 2.1(2) . . . . ?
P2 C33 C34 C35 -177.22(13) . . . . ?
O9 C34 C35 C36 179.86(17) . . . . ?
C33 C34 C35 C36 0.2(3) . . . . ?
C34 C35 C36 C37 -1.3(3) . . . . ?
C35 C36 C37 C38 0.1(3) . . . . ?
C40 O10 C38 C37 -29.1(3) . . . . ?
C40 O10 C38 C33 153.24(19) . . . . ?
C36 C37 C38 O10 -175.06(18) . . . . ?
C36 C37 C38 C33 2.4(3) . . . . ?
C34 C33 C38 O10 174.14(15) . . . . ?
P2 C33 C38 O10 -6.4(2) . . . . ?
C34 C33 C38 C37 -3.5(3) . . . . ?
P2 C33 C38 C37 175.96(15) . . . . ?
C25 P2 C41 C42 123.04(15) . . . . ?
C33 P2 C41 C42 -119.56(15) . . . . ?
Au2 P2 C41 C42 -0.88(16) . . . . ?
C25 P2 C41 C46 -64.04(15) . . . . ?
C33 P2 C41 C46 53.36(15) . . . . ?
Au2 P2 C41 C46 172.04(11) . . . . ?
C47 O11 C42 C43 -6.4(3) . . . . ?
C47 O11 C42 C41 174.18(19) . . . . ?
C46 C41 C42 O11 175.23(16) . . . . ?
P2 C41 C42 O11 -11.8(2) . . . . ?
C46 C41 C42 C43 -4.2(3) . . . . ?
P2 C41 C42 C43 168.79(14) . . . . ?
O11 C42 C43 C44 -177.18(18) . . . . ?
C41 C42 C43 C44 2.2(3) . . . . ?
C42 C43 C44 C45 0.6(3) . . . . ?
C43 C44 C45 C46 -1.3(3) . . . . ?
C48 O12 C46 C45 5.2(3) . . . . ?
C48 O12 C46 C41 -175.70(16) . . . . ?
C44 C45 C46 O12 178.23(17) . . . . ?
C44 C45 C46 C41 -0.8(3) . . . . ?
C42 C41 C46 O12 -175.60(15) . . . . ?
P2 C41 C46 O12 11.2(2) . . . . ?
C42 C41 C46 C45 3.5(3) . . . . ?
P2 C41 C46 C45 -169.71(14) . . . . ?

_refine_diff_density_max         0.667
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.078


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/hexane'
####################################################################### 
# 
# 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_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1811851'
_audit_update_record             
;
2017-12-17 deposited with the CCDC.
2018-08-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT250_shelx               
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.1 Note
RESPONSE: This alert arises from the disordered PF6 counterion. Although two positions have been modelled, this alert hints at further rotational disorder.
;
# Added during the CSD deposition process: Sunday 17 December 2017 11:21 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H42 Au O6 P2, F6 P, C H2 Cl2'
_chemical_formula_sum            'C43 H44 Au Cl2 F6 O6 P3'
_chemical_formula_weight         1131.56

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5056(15)
_cell_length_b                   11.8716(19)
_cell_length_c                   20.347(3)
_cell_angle_alpha                92.365(3)
_cell_angle_beta                 95.981(3)
_cell_angle_gamma                102.177(4)
_cell_volume                     2227.5(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9865
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      29.68

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_F_000             1124
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.067
_exptl_absorpt_coefficient_mu    3.602
_shelx_estimated_absorpt_T_min   0.537
_shelx_estimated_absorpt_T_max   0.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.623
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            81312
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.759
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13011
_reflns_number_gt                11825
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0315P)²+1.5918P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13011
_refine_ls_number_parameters     572
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0236
_refine_ls_wR_factor_ref         0.0608
_refine_ls_wR_factor_gt          0.0585
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.32353(2) 0.61325(2) 0.24828(2) 0.02397(3) Uani 1 1 d . . . . .
P1 P 0.22142(6) 0.62899(5) 0.34578(3) 0.02233(10) Uani 1 1 d . . . . .
P2 P 0.40589(6) 0.58305(5) 0.14729(3) 0.02198(10) Uani 1 1 d . . . . .
P3 P 0.2392(3) 0.09589(19) 0.20044(17) 0.0357(2) Uani 0.536(10) 1 d D . P A 1
F1 F 0.3064(14) 0.1353(6) 0.1359(4) 0.0702(15) Uani 0.536(10) 1 d D . P A 1
F2 F 0.1447(8) 0.0646(5) 0.2585(3) 0.0702(15) Uani 0.536(10) 1 d D . P A 1
F3 F 0.3868(6) 0.1508(5) 0.2429(3) 0.0879(16) Uani 0.536(10) 1 d D . P A 1
F4 F 0.2761(7) -0.0263(4) 0.2052(3) 0.0839(16) Uani 0.536(10) 1 d D . P A 1
F5 F 0.0867(5) 0.0389(6) 0.1632(3) 0.0879(16) Uani 0.536(10) 1 d D . P A 1
F6 F 0.1919(8) 0.2140(4) 0.2068(3) 0.0839(16) Uani 0.536(10) 1 d D . P A 1
P3A P 0.2545(4) 0.0996(2) 0.20348(19) 0.0357(2) Uani 0.464(10) 1 d D . P A 2
F1A F 0.3185(13) 0.1197(7) 0.1336(3) 0.0490(11) Uani 0.464(10) 1 d D . P A 2
F2A F 0.1983(7) 0.0714(6) 0.2743(2) 0.0490(11) Uani 0.464(10) 1 d D . P A 2
F3A F 0.4221(5) 0.1188(6) 0.2336(4) 0.103(2) Uani 0.464(10) 1 d D . P A 2
F4A F 0.2531(7) -0.0335(3) 0.1838(3) 0.0648(15) Uani 0.464(10) 1 d D . P A 2
F5A F 0.1048(6) 0.0886(7) 0.1563(3) 0.103(2) Uani 0.464(10) 1 d D . P A 2
F6A F 0.2608(7) 0.2346(3) 0.2191(3) 0.0648(15) Uani 0.464(10) 1 d D . P A 2
O1 O 0.5921(2) 0.90453(18) 0.57509(10) 0.0489(5) Uani 1 1 d . . . . .
O2 O -0.3088(2) 0.81920(19) 0.29888(11) 0.0458(5) Uani 1 1 d . . . . .
O3 O 0.0483(2) 0.16769(15) 0.45389(9) 0.0381(4) Uani 1 1 d . . . . .
O4 O 0.6757(2) 1.02235(16) 0.03801(9) 0.0406(4) Uani 1 1 d . . . . .
O5 O -0.02988(19) 0.28147(16) -0.04987(9) 0.0353(4) Uani 1 1 d . . . . .
O6 O 0.8606(2) 0.30840(17) 0.19223(9) 0.0367(4) Uani 1 1 d . . . . .
C43 C 0.5574(4) 0.3464(3) 0.33777(18) 0.0569(8) Uani 1 1 d . . . . .
H43A H 0.5422 0.3840 0.2959 0.068 Uiso 1 1 calc R U . . .
H43B H 0.4825 0.2741 0.3361 0.068 Uiso 1 1 calc R U . . .
Cl1 Cl 0.73100(9) 0.31329(7) 0.34537(4) 0.05172(18) Uani 1 1 d . . . . .
Cl2 Cl 0.53898(11) 0.43859(8) 0.40469(6) 0.0662(2) Uani 1 1 d . . . . .
C1 C 0.3300(2) 0.72172(19) 0.41317(10) 0.0237(4) Uani 1 1 d . . . . .
C2 C 0.4781(3) 0.7255(2) 0.42373(13) 0.0326(5) Uani 1 1 d . . . . .
H2 H 0.5213 0.6844 0.3933 0.039 Uiso 1 1 calc R U . . .
C3 C 0.5629(3) 0.7879(2) 0.47760(14) 0.0386(6) Uani 1 1 d . . . . .
H3 H 0.6639 0.7899 0.4842 0.046 Uiso 1 1 calc R U . . .
C4 C 0.4999(3) 0.8482(2) 0.52248(12) 0.0337(5) Uani 1 1 d . . . . .
C5 C 0.3544(3) 0.8483(2) 0.51179(11) 0.0320(5) Uani 1 1 d . . . . .
H5 H 0.3122 0.8916 0.5415 0.038 Uiso 1 1 calc R U . . .
C6 C 0.2696(3) 0.7847(2) 0.45726(11) 0.0288(4) Uani 1 1 d . . . . .
H6 H 0.1691 0.7843 0.4502 0.035 Uiso 1 1 calc R U . . .
C7 C 0.5359(4) 0.9715(3) 0.62111(14) 0.0529(8) Uani 1 1 d . . . . .
H7A H 0.6131 1.0070 0.6562 0.079 Uiso 1 1 calc R U . . .
H7B H 0.4984 1.0320 0.5983 0.079 Uiso 1 1 calc R U . . .
H7C H 0.4574 0.9216 0.6406 0.079 Uiso 1 1 calc R U . . .
C8 C 0.0600(2) 0.68541(19) 0.33031(10) 0.0235(4) Uani 1 1 d . . . . .
C9 C 0.0659(3) 0.7855(2) 0.29614(12) 0.0303(5) Uani 1 1 d . . . . .
H9 H 0.1541 0.8212 0.2804 0.036 Uiso 1 1 calc R U . . .
C10 C -0.0542(3) 0.8339(2) 0.28468(12) 0.0330(5) Uani 1 1 d . . . . .
H10 H -0.0490 0.9017 0.2610 0.040 Uiso 1 1 calc R U . . .
C11 C -0.1824(3) 0.7816(2) 0.30848(12) 0.0322(5) Uani 1 1 d . . . . .
C12 C -0.1897(3) 0.6819(2) 0.34274(12) 0.0331(5) Uani 1 1 d . . . . .
H12 H -0.2777 0.6467 0.3589 0.040 Uiso 1 1 calc R U . . .
C13 C -0.0703(2) 0.6340(2) 0.35338(11) 0.0269(4) Uani 1 1 d . . . . .
H13 H -0.0763 0.5656 0.3766 0.032 Uiso 1 1 calc R U . . .
C14 C -0.3093(4) 0.9186(3) 0.26203(17) 0.0537(8) Uani 1 1 d . . . . .
H14A H -0.4059 0.9361 0.2588 0.081 Uiso 1 1 calc R U . . .
H14B H -0.2381 0.9845 0.2844 0.081 Uiso 1 1 calc R U . . .
H14C H -0.2842 0.9036 0.2175 0.081 Uiso 1 1 calc R U . . .
C15 C 0.1680(2) 0.48876(19) 0.37822(10) 0.0236(4) Uani 1 1 d . . . . .
C16 C 0.1387(3) 0.3901(2) 0.33551(11) 0.0295(5) Uani 1 1 d . . . . .
H16 H 0.1463 0.3976 0.2896 0.035 Uiso 1 1 calc R U . . .
C17 C 0.0986(3) 0.2811(2) 0.35857(11) 0.0319(5) Uani 1 1 d . . . . .
H17 H 0.0798 0.2144 0.3288 0.038 Uiso 1 1 calc R U . . .
C18 C 0.0863(3) 0.2701(2) 0.42550(11) 0.0283(4) Uani 1 1 d . . . . .
C19 C 0.1158(3) 0.3680(2) 0.46836(11) 0.0339(5) Uani 1 1 d . . . . .
H19 H 0.1076 0.3604 0.5142 0.041 Uiso 1 1 calc R U . . .
C20 C 0.1568(3) 0.4761(2) 0.44550(11) 0.0309(5) Uani 1 1 d . . . . .
H20 H 0.1776 0.5424 0.4756 0.037 Uiso 1 1 calc R U . . .
C21 C 0.0225(4) 0.0643(2) 0.41162(15) 0.0469(7) Uani 1 1 d . . . . .
H21A H -0.0038 -0.0029 0.4377 0.070 Uiso 1 1 calc R U . . .
H21B H -0.0568 0.0650 0.3769 0.070 Uiso 1 1 calc R U . . .
H21C H 0.1104 0.0601 0.3913 0.070 Uiso 1 1 calc R U . . .
C22 C 0.4888(2) 0.71382(18) 0.11223(10) 0.0225(4) Uani 1 1 d . . . . .
C23 C 0.4421(2) 0.8154(2) 0.12461(12) 0.0285(4) Uani 1 1 d . . . . .
H23 H 0.3661 0.8151 0.1515 0.034 Uiso 1 1 calc R U . . .
C24 C 0.5050(3) 0.9160(2) 0.09836(13) 0.0319(5) Uani 1 1 d . . . . .
H24 H 0.4716 0.9846 0.1068 0.038 Uiso 1 1 calc R U . . .
C25 C 0.6175(3) 0.9178(2) 0.05951(11) 0.0287(5) Uani 1 1 d . . . . .
C26 C 0.6641(3) 0.8168(2) 0.04570(12) 0.0320(5) Uani 1 1 d . . . . .
H26 H 0.7399 0.8172 0.0187 0.038 Uiso 1 1 calc R U . . .
C27 C 0.5984(3) 0.7157(2) 0.07183(11) 0.0290(5) Uani 1 1 d . . . . .
H27 H 0.6289 0.6463 0.0619 0.035 Uiso 1 1 calc R U . . .
C28 C 0.8035(4) 1.0310(3) 0.00494(15) 0.0522(8) Uani 1 1 d . . . . .
H28A H 0.8347 1.1101 -0.0081 0.078 Uiso 1 1 calc R U . . .
H28B H 0.8809 1.0112 0.0349 0.078 Uiso 1 1 calc R U . . .
H28C H 0.7821 0.9775 -0.0346 0.078 Uiso 1 1 calc R U . . .
C29 C 0.2637(2) 0.50397(18) 0.08653(10) 0.0232(4) Uani 1 1 d . . . . .
C30 C 0.2569(2) 0.52755(19) 0.02017(10) 0.0242(4) Uani 1 1 d . . . . .
H30 H 0.3207 0.5933 0.0068 0.029 Uiso 1 1 calc R U . . .
C31 C 0.1583(2) 0.45655(19) -0.02688(11) 0.0253(4) Uani 1 1 d . . . . .
H31 H 0.1538 0.4741 -0.0721 0.030 Uiso 1 1 calc R U . . .
C32 C 0.0663(2) 0.3597(2) -0.00776(11) 0.0255(4) Uani 1 1 d . . . . .
C33 C 0.0684(3) 0.3377(2) 0.05915(12) 0.0326(5) Uani 1 1 d . . . . .
H33 H 0.0025 0.2732 0.0726 0.039 Uiso 1 1 calc R U . . .
C34 C 0.1656(3) 0.4092(2) 0.10574(11) 0.0294(5) Uani 1 1 d . . . . .
H34 H 0.1661 0.3941 0.1512 0.035 Uiso 1 1 calc R U . . .
C35 C -0.0225(3) 0.2895(3) -0.11917(12) 0.0381(6) Uani 1 1 d . . . . .
H35A H -0.0974 0.2283 -0.1436 0.057 Uiso 1 1 calc R U . . .
H35B H -0.0382 0.3649 -0.1320 0.057 Uiso 1 1 calc R U . . .
H35C H 0.0731 0.2807 -0.1296 0.057 Uiso 1 1 calc R U . . .
C36 C 0.5420(2) 0.49646(19) 0.15481(10) 0.0239(4) Uani 1 1 d . . . . .
C37 C 0.6756(3) 0.5438(2) 0.19188(11) 0.0305(5) Uani 1 1 d . . . . .
H37 H 0.6943 0.6212 0.2101 0.037 Uiso 1 1 calc R U . . .
C38 C 0.7800(3) 0.4802(2) 0.20223(12) 0.0324(5) Uani 1 1 d . . . . .
H38 H 0.8710 0.5143 0.2265 0.039 Uiso 1 1 calc R U . . .
C39 C 0.7521(3) 0.3653(2) 0.17704(11) 0.0278(4) Uani 1 1 d . . . . .
C40 C 0.6213(3) 0.3175(2) 0.14027(13) 0.0328(5) Uani 1 1 d . . . . .
H40 H 0.6026 0.2398 0.1225 0.039 Uiso 1 1 calc R U . . .
C41 C 0.5167(3) 0.3829(2) 0.12924(12) 0.0297(5) Uani 1 1 d . . . . .
H41 H 0.4268 0.3494 0.1039 0.036 Uiso 1 1 calc R U . . .
C42 C 0.8238(4) 0.1856(3) 0.18232(17) 0.0497(7) Uani 1 1 d . . . . .
H42A H 0.9096 0.1544 0.1948 0.075 Uiso 1 1 calc R U . . .
H42B H 0.7477 0.1545 0.2098 0.075 Uiso 1 1 calc R U . . .
H42C H 0.7887 0.1637 0.1356 0.075 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 P2 2.3145(6) . ?
Au1 P1 2.3151(6) . ?
P1 C8 1.803(2) . ?
P1 C1 1.805(2) . ?
P1 C15 1.808(2) . ?
P2 C22 1.798(2) . ?
P2 C29 1.805(2) . ?
P2 C36 1.813(2) . ?
P3 F5 1.564(3) . ?
P3 F6 1.565(3) . ?
P3 F1 1.566(3) . ?
P3 F2 1.567(3) . ?
P3 F4 1.567(3) . ?
P3 F3 1.568(3) . ?
P3A F6A 1.609(3) . ?
P3A F5A 1.609(3) . ?
P3A F4A 1.610(3) . ?
P3A F1A 1.611(3) . ?
P3A F2A 1.611(3) . ?
P3A F3A 1.612(3) . ?
O1 C4 1.363(3) . ?
O1 C7 1.420(4) . ?
O2 C11 1.365(3) . ?
O2 C14 1.425(4) . ?
O3 C18 1.363(3) . ?
O3 C21 1.431(3) . ?
O4 C25 1.357(3) . ?
O4 C28 1.437(4) . ?
O5 C32 1.358(3) . ?
O5 C35 1.425(3) . ?
O6 C39 1.364(3) . ?
O6 C42 1.426(4) . ?
C43 Cl2 1.758(4) . ?
C43 Cl1 1.768(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C1 C6 1.388(3) . ?
C1 C2 1.392(3) . ?
C2 C3 1.378(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.395(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(4) . ?
C5 C6 1.393(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.395(3) . ?
C8 C13 1.397(3) . ?
C9 C10 1.386(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(4) . ?
C12 C13 1.375(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.390(3) . ?
C15 C20 1.396(3) . ?
C16 C17 1.385(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(3) . ?
C19 C20 1.375(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.390(3) . ?
C22 C23 1.392(3) . ?
C23 C24 1.374(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(4) . ?
C26 C27 1.385(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.388(3) . ?
C29 C34 1.399(3) . ?
C30 C31 1.385(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.386(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.396(3) . ?
C33 C34 1.376(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C41 1.388(3) . ?
C36 C37 1.401(3) . ?
C37 C38 1.372(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.399(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.379(3) . ?
C40 C41 1.391(3) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

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
P2 Au1 P1 174.331(19) . . ?
C8 P1 C1 104.92(10) . . ?
C8 P1 C15 107.16(10) . . ?
C1 P1 C15 106.10(10) . . ?
C8 P1 Au1 109.90(7) . . ?
C1 P1 Au1 117.55(7) . . ?
C15 P1 Au1 110.61(7) . . ?
C22 P2 C29 107.76(10) . . ?
C22 P2 C36 105.92(10) . . ?
C29 P2 C36 105.38(10) . . ?
C22 P2 Au1 113.77(7) . . ?
C29 P2 Au1 112.31(7) . . ?
C36 P2 Au1 111.15(7) . . ?
F5 P3 F6 89.99(5) . . ?
F5 P3 F1 94.3(6) . . ?
F6 P3 F1 88.6(4) . . ?
F5 P3 F2 77.1(4) . . ?
F6 P3 F2 83.8(4) . . ?
F1 P3 F2 168.5(7) . . ?
F5 P3 F4 89.85(5) . . ?
F6 P3 F4 170.6(4) . . ?
F1 P3 F4 100.8(4) . . ?
F2 P3 F4 87.0(4) . . ?
F5 P3 F3 175.5(5) . . ?
F6 P3 F3 89.78(5) . . ?
F1 P3 F3 90.2(5) . . ?
F2 P3 F3 98.4(4) . . ?
F4 P3 F3 89.64(5) . . ?
F6A P3A F5A 89.92(5) . . ?
F6A P3A F4A 176.4(4) . . ?
F5A P3A F4A 89.83(5) . . ?
F6A P3A F1A 93.5(3) . . ?
F5A P3A F1A 81.0(6) . . ?
F4A P3A F1A 82.9(4) . . ?
F6A P3A F2A 90.2(3) . . ?
F5A P3A F2A 102.0(4) . . ?
F4A P3A F2A 93.3(4) . . ?
F1A P3A F2A 175.2(5) . . ?
F6A P3A F3A 89.70(5) . . ?
F5A P3A F3A 165.4(6) . . ?
F4A P3A F3A 89.64(5) . . ?
F1A P3A F3A 84.5(6) . . ?
F2A P3A F3A 92.6(4) . . ?
C4 O1 C7 118.0(2) . . ?
C11 O2 C14 117.8(2) . . ?
C18 O3 C21 117.33(19) . . ?
C25 O4 C28 117.3(2) . . ?
C32 O5 C35 118.01(19) . . ?
C39 O6 C42 116.7(2) . . ?
Cl2 C43 Cl1 111.13(19) . . ?
Cl2 C43 H43A 109.4 . . ?
Cl1 C43 H43A 109.4 . . ?
Cl2 C43 H43B 109.4 . . ?
Cl1 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
C6 C1 C2 118.6(2) . . ?
C6 C1 P1 122.13(17) . . ?
C2 C1 P1 119.15(17) . . ?
C3 C2 C1 121.0(2) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 119.7(2) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
O1 C4 C5 124.7(2) . . ?
O1 C4 C3 115.2(2) . . ?
C5 C4 C3 120.1(2) . . ?
C4 C5 C6 119.7(2) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 120.8(2) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 118.7(2) . . ?
C9 C8 P1 119.28(17) . . ?
C13 C8 P1 121.99(17) . . ?
C10 C9 C8 121.4(2) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C11 118.9(2) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
O2 C11 C10 124.4(2) . . ?
O2 C11 C12 115.2(2) . . ?
C10 C11 C12 120.3(2) . . ?
C13 C12 C11 120.3(2) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C8 120.4(2) . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 118.6(2) . . ?
C16 C15 P1 119.56(16) . . ?
C20 C15 P1 121.86(17) . . ?
C17 C16 C15 121.3(2) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 119.4(2) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
O3 C18 C19 115.7(2) . . ?
O3 C18 C17 124.7(2) . . ?
C19 C18 C17 119.6(2) . . ?
C20 C19 C18 120.9(2) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C15 120.2(2) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 118.7(2) . . ?
C27 C22 P2 121.24(17) . . ?
C23 C22 P2 120.04(16) . . ?
C24 C23 C22 120.6(2) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 120.2(2) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
O4 C25 C26 124.4(2) . . ?
O4 C25 C24 115.6(2) . . ?
C26 C25 C24 120.0(2) . . ?
C27 C26 C25 119.1(2) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C22 121.3(2) . . ?
C26 C27 H27 119.4 . . ?
C22 C27 H27 119.4 . . ?
O4 C28 H28A 109.5 . . ?
O4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 118.9(2) . . ?
C30 C29 P2 121.93(16) . . ?
C34 C29 P2 118.90(16) . . ?
C31 C30 C29 120.9(2) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C30 C31 C32 119.7(2) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
O5 C32 C31 124.8(2) . . ?
O5 C32 C33 115.4(2) . . ?
C31 C32 C33 119.8(2) . . ?
C34 C33 C32 120.1(2) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C29 120.4(2) . . ?
C33 C34 H34 119.8 . . ?
C29 C34 H34 119.8 . . ?
O5 C35 H35A 109.5 . . ?
O5 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O5 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C41 C36 C37 118.4(2) . . ?
C41 C36 P2 123.04(18) . . ?
C37 C36 P2 118.44(17) . . ?
C38 C37 C36 121.1(2) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C37 C38 C39 119.9(2) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
O6 C39 C40 124.9(2) . . ?
O6 C39 C38 115.3(2) . . ?
C40 C39 C38 119.7(2) . . ?
C39 C40 C41 120.0(2) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C36 C41 C40 120.9(2) . . ?
C36 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
O6 C42 H42A 109.5 . . ?
O6 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O6 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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
C8 P1 C1 C6 23.7(2) . . . . ?
C15 P1 C1 C6 -89.5(2) . . . . ?
Au1 P1 C1 C6 146.15(17) . . . . ?
C8 P1 C1 C2 -159.99(19) . . . . ?
C15 P1 C1 C2 86.7(2) . . . . ?
Au1 P1 C1 C2 -37.6(2) . . . . ?
C6 C1 C2 C3 1.6(4) . . . . ?
P1 C1 C2 C3 -174.8(2) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C7 O1 C4 C5 -2.3(4) . . . . ?
C7 O1 C4 C3 177.4(2) . . . . ?
C2 C3 C4 O1 178.2(2) . . . . ?
C2 C3 C4 C5 -2.1(4) . . . . ?
O1 C4 C5 C6 -178.1(2) . . . . ?
C3 C4 C5 C6 2.3(4) . . . . ?
C2 C1 C6 C5 -1.4(4) . . . . ?
P1 C1 C6 C5 174.89(18) . . . . ?
C4 C5 C6 C1 -0.5(4) . . . . ?
C1 P1 C8 C9 76.69(19) . . . . ?
C15 P1 C8 C9 -170.80(17) . . . . ?
Au1 P1 C8 C9 -50.57(19) . . . . ?
C1 P1 C8 C13 -101.23(19) . . . . ?
C15 P1 C8 C13 11.3(2) . . . . ?
Au1 P1 C8 C13 131.51(16) . . . . ?
C13 C8 C9 C10 -0.2(3) . . . . ?
P1 C8 C9 C10 -178.19(18) . . . . ?
C8 C9 C10 C11 0.6(4) . . . . ?
C14 O2 C11 C10 0.0(4) . . . . ?
C14 O2 C11 C12 -177.8(2) . . . . ?
C9 C10 C11 O2 -178.2(2) . . . . ?
C9 C10 C11 C12 -0.5(4) . . . . ?
O2 C11 C12 C13 177.9(2) . . . . ?
C10 C11 C12 C13 0.0(4) . . . . ?
C11 C12 C13 C8 0.4(4) . . . . ?
C9 C8 C13 C12 -0.3(3) . . . . ?
P1 C8 C13 C12 177.60(18) . . . . ?
C8 P1 C15 C16 95.4(2) . . . . ?
C1 P1 C15 C16 -152.86(19) . . . . ?
Au1 P1 C15 C16 -24.3(2) . . . . ?
C8 P1 C15 C20 -85.3(2) . . . . ?
C1 P1 C15 C20 26.4(2) . . . . ?
Au1 P1 C15 C20 154.89(18) . . . . ?
C20 C15 C16 C17 0.2(4) . . . . ?
P1 C15 C16 C17 179.5(2) . . . . ?
C15 C16 C17 C18 0.5(4) . . . . ?
C21 O3 C18 C19 -177.6(3) . . . . ?
C21 O3 C18 C17 1.5(4) . . . . ?
C16 C17 C18 O3 -179.8(2) . . . . ?
C16 C17 C18 C19 -0.7(4) . . . . ?
O3 C18 C19 C20 179.3(2) . . . . ?
C17 C18 C19 C20 0.2(4) . . . . ?
C18 C19 C20 C15 0.6(4) . . . . ?
C16 C15 C20 C19 -0.8(4) . . . . ?
P1 C15 C20 C19 180.0(2) . . . . ?
C29 P2 C22 C27 -84.8(2) . . . . ?
C36 P2 C22 C27 27.6(2) . . . . ?
Au1 P2 C22 C27 149.97(17) . . . . ?
C29 P2 C22 C23 94.3(2) . . . . ?
C36 P2 C22 C23 -153.32(18) . . . . ?
Au1 P2 C22 C23 -30.9(2) . . . . ?
C27 C22 C23 C24 -1.2(4) . . . . ?
P2 C22 C23 C24 179.73(19) . . . . ?
C22 C23 C24 C25 -0.7(4) . . . . ?
C28 O4 C25 C26 -7.0(4) . . . . ?
C28 O4 C25 C24 172.3(2) . . . . ?
C23 C24 C25 O4 -177.7(2) . . . . ?
C23 C24 C25 C26 1.7(4) . . . . ?
O4 C25 C26 C27 178.4(2) . . . . ?
C24 C25 C26 C27 -0.9(4) . . . . ?
C25 C26 C27 C22 -1.0(4) . . . . ?
C23 C22 C27 C26 2.0(4) . . . . ?
P2 C22 C27 C26 -178.90(19) . . . . ?
C22 P2 C29 C30 17.4(2) . . . . ?
C36 P2 C29 C30 -95.36(19) . . . . ?
Au1 P2 C29 C30 143.48(16) . . . . ?
C22 P2 C29 C34 -168.70(18) . . . . ?
C36 P2 C29 C34 78.5(2) . . . . ?
Au1 P2 C29 C34 -42.6(2) . . . . ?
C34 C29 C30 C31 -2.3(3) . . . . ?
P2 C29 C30 C31 171.63(17) . . . . ?
C29 C30 C31 C32 -0.8(3) . . . . ?
C35 O5 C32 C31 9.3(3) . . . . ?
C35 O5 C32 C33 -170.9(2) . . . . ?
C30 C31 C32 O5 -176.9(2) . . . . ?
C30 C31 C32 C33 3.3(3) . . . . ?
O5 C32 C33 C34 177.5(2) . . . . ?
C31 C32 C33 C34 -2.7(4) . . . . ?
C32 C33 C34 C29 -0.4(4) . . . . ?
C30 C29 C34 C33 2.9(4) . . . . ?
P2 C29 C34 C33 -171.2(2) . . . . ?
C22 P2 C36 C41 -127.24(19) . . . . ?
C29 P2 C36 C41 -13.2(2) . . . . ?
Au1 P2 C36 C41 108.72(18) . . . . ?
C22 P2 C36 C37 57.11(19) . . . . ?
C29 P2 C36 C37 171.15(17) . . . . ?
Au1 P2 C36 C37 -66.94(18) . . . . ?
C41 C36 C37 C38 0.7(3) . . . . ?
P2 C36 C37 C38 176.54(19) . . . . ?
C36 C37 C38 C39 -1.7(4) . . . . ?
C42 O6 C39 C40 -14.7(3) . . . . ?
C42 O6 C39 C38 164.6(2) . . . . ?
C37 C38 C39 O6 -177.5(2) . . . . ?
C37 C38 C39 C40 1.9(4) . . . . ?
O6 C39 C40 C41 178.3(2) . . . . ?
C38 C39 C40 C41 -1.0(4) . . . . ?
C37 C36 C41 C40 0.2(3) . . . . ?
P2 C36 C41 C40 -175.50(19) . . . . ?
C39 C40 C41 C36 0.0(4) . . . . ?

_refine_diff_density_max         0.990
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.082


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/hexane'
####################################################################### 
# 
# 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_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1811852'
_audit_update_record             
;
2017-12-17 deposited with the CCDC.
2018-08-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT934_shelx               
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW &gt; 10 Outliers ....          1 Check
RESPONSE: This reflection appears to be affected by the beamstop.
;
# Added during the CSD deposition process: Sunday 17 December 2017 11:21 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H27 Au I O6 P, C H2 Cl2'
_chemical_formula_sum            'C25 H29 Au Cl2 I O6 P'
_chemical_formula_weight         851.22

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   14.496(7)
_cell_length_b                   16.885(8)
_cell_length_c                   11.951(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2925(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9805
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      32.52

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.933
_exptl_crystal_F_000             1632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.094
_exptl_absorpt_coefficient_mu    6.358
_shelx_estimated_absorpt_T_min   0.239
_shelx_estimated_absorpt_T_max   0.586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.547
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42149
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.851
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6638
_reflns_number_gt                6584
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.909
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.004(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6638
_refine_ls_number_parameters     361
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0103
_refine_ls_R_factor_gt           0.0100
_refine_ls_wR_factor_ref         0.0265
_refine_ls_wR_factor_gt          0.0258
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_restrained_S_all      0.943
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001

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 0.62554(2) 0.80780(2) 0.57422(8) 0.01630(3) Uani 1 1 d . . . . .
C25 C 0.6016(10) 0.3499(5) 0.8987(6) 0.030(2) Uani 0.65(3) 1 d D . P A 1
H25A H 0.6480 0.3070 0.9039 0.036 Uiso 0.65(3) 1 calc R U P A 1
H25B H 0.5410 0.3276 0.9201 0.036 Uiso 0.65(3) 1 calc R U P A 1
Cl1 Cl 0.6312(5) 0.4268(5) 0.9918(6) 0.0422(9) Uani 0.65(3) 1 d D . P A 1
Cl2 Cl 0.5965(3) 0.3848(4) 0.7597(5) 0.0505(12) Uani 0.65(3) 1 d D . P A 1
C26 C 0.616(2) 0.3382(9) 0.8843(10) 0.042(6) Uani 0.35(3) 1 d D . P A 2
H26A H 0.6746 0.3083 0.8883 0.050 Uiso 0.35(3) 1 calc R U P A 2
H26B H 0.5655 0.3025 0.9083 0.050 Uiso 0.35(3) 1 calc R U P A 2
Cl3 Cl 0.6214(13) 0.4203(10) 0.9752(12) 0.058(3) Uani 0.35(3) 1 d D . P A 2
Cl4 Cl 0.5965(10) 0.3687(14) 0.7451(10) 0.087(4) Uani 0.35(3) 1 d D . P A 2
I1 I 0.65072(2) 0.74689(2) 0.37965(8) 0.02741(4) Uani 1 1 d . . . . .
P1 P 0.61049(4) 0.85072(4) 0.75295(9) 0.01473(13) Uani 1 1 d . . . . .
O1 O 0.59738(14) 0.86358(13) 0.9916(2) 0.0266(5) Uani 1 1 d . . . . .
O2 O 0.60842(15) 0.67276(12) 0.7075(2) 0.0287(5) Uani 1 1 d . . . . .
O3 O 0.57872(12) 1.01157(9) 0.8796(2) 0.0260(4) Uani 1 1 d . . . . .
O4 O 0.43355(14) 0.79957(10) 0.6967(2) 0.0246(4) Uani 1 1 d . . . . .
O5 O 0.77862(13) 0.81223(9) 0.9000(2) 0.0275(5) Uani 1 1 d . . . . .
O6 O 0.65069(13) 0.99982(11) 0.65737(19) 0.0241(4) Uani 1 1 d . . . . .
C1 C 0.60118(16) 0.76836(15) 0.8515(2) 0.0168(5) Uani 1 1 d . . . . .
C2 C 0.59576(17) 0.78502(17) 0.9659(3) 0.0204(5) Uani 1 1 d . . . . .
C3 C 0.58956(18) 0.72519(18) 1.0464(3) 0.0280(7) Uani 1 1 d . . . . .
H3 H 0.5862 0.7375 1.1239 0.034 Uiso 1 1 calc R U . . .
C4 C 0.58848(19) 0.64763(19) 1.0096(3) 0.0296(7) Uani 1 1 d . . . . .
H4 H 0.5842 0.6062 1.0631 0.036 Uiso 1 1 calc R U . . .
C5 C 0.59334(17) 0.62871(15) 0.8980(3) 0.0265(6) Uani 1 1 d . . . . .
H5 H 0.5923 0.5748 0.8753 0.032 Uiso 1 1 calc R U . . .
C6 C 0.59975(19) 0.68805(14) 0.8187(3) 0.0205(6) Uani 1 1 d . . . . .
C7 C 0.6138(3) 0.8860(2) 1.1047(3) 0.0417(9) Uani 1 1 d . . . . .
H7A H 0.6694 0.8592 1.1322 0.062 Uiso 1 1 calc R U . . .
H7B H 0.5609 0.8707 1.1509 0.062 Uiso 1 1 calc R U . . .
H7C H 0.6226 0.9435 1.1089 0.062 Uiso 1 1 calc R U . . .
C8 C 0.5881(2) 0.59515(16) 0.6668(3) 0.0337(7) Uani 1 1 d . . . . .
H8A H 0.5273 0.5787 0.6939 0.051 Uiso 1 1 calc R U . . .
H8B H 0.6350 0.5579 0.6937 0.051 Uiso 1 1 calc R U . . .
H8C H 0.5881 0.5956 0.5848 0.051 Uiso 1 1 calc R U . . .
C9 C 0.50592(16) 0.90702(13) 0.7828(2) 0.0170(5) Uani 1 1 d . . . . .
C10 C 0.49941(18) 0.98018(13) 0.8401(2) 0.0197(5) Uani 1 1 d . . . . .
C11 C 0.41348(18) 1.01543(15) 0.8565(2) 0.0239(6) Uani 1 1 d . . . . .
H11 H 0.4093 1.0645 0.8950 0.029 Uiso 1 1 calc R U . . .
C12 C 0.33489(19) 0.97936(17) 0.8172(3) 0.0284(6) Uani 1 1 d . . . . .
H12 H 0.2770 1.0046 0.8279 0.034 Uiso 1 1 calc R U . . .
C13 C 0.33796(18) 0.90731(17) 0.7626(3) 0.0257(6) Uani 1 1 d . . . . .
H13 H 0.2831 0.8827 0.7365 0.031 Uiso 1 1 calc R U . . .
C14 C 0.42337(18) 0.87166(14) 0.7467(2) 0.0195(5) Uani 1 1 d . . . . .
C15 C 0.5751(2) 1.08691(18) 0.9343(3) 0.0419(8) Uani 1 1 d . . . . .
H15A H 0.5389 1.0823 1.0032 0.063 Uiso 1 1 calc R U . . .
H15B H 0.5461 1.1258 0.8845 0.063 Uiso 1 1 calc R U . . .
H15C H 0.6378 1.1042 0.9525 0.063 Uiso 1 1 calc R U . . .
C16 C 0.3535(2) 0.76060(18) 0.6546(3) 0.0302(7) Uani 1 1 d . . . . .
H16A H 0.3267 0.7921 0.5939 0.045 Uiso 1 1 calc R U . . .
H16B H 0.3082 0.7548 0.7149 0.045 Uiso 1 1 calc R U . . .
H16C H 0.3706 0.7082 0.6262 0.045 Uiso 1 1 calc R U . . .
C17 C 0.71219(16) 0.90977(14) 0.7854(2) 0.0181(5) Uani 1 1 d . . . . .
C18 C 0.78443(17) 0.88625(14) 0.8552(2) 0.0222(6) Uani 1 1 d . . . . .
C19 C 0.85878(18) 0.93670(18) 0.8757(4) 0.0311(6) Uani 1 1 d . . . . .
H19 H 0.9071 0.9207 0.9244 0.037 Uiso 1 1 calc R U . . .
C20 C 0.8616(2) 1.00962(19) 0.8248(3) 0.0353(8) Uani 1 1 d . . . . .
H20 H 0.9112 1.0446 0.8411 0.042 Uiso 1 1 calc R U . . .
C21 C 0.79393(19) 1.03343(16) 0.7503(3) 0.0294(6) Uani 1 1 d . . . . .
H21 H 0.7978 1.0833 0.7139 0.035 Uiso 1 1 calc R U . . .
C22 C 0.72051(17) 0.98294(14) 0.7301(2) 0.0215(5) Uani 1 1 d . . . . .
C23 C 0.8542(2) 0.7822(2) 0.9629(4) 0.0366(7) Uani 1 1 d . . . . .
H23A H 0.8624 0.8142 1.0306 0.055 Uiso 1 1 calc R U . . .
H23B H 0.9104 0.7846 0.9175 0.055 Uiso 1 1 calc R U . . .
H23C H 0.8419 0.7271 0.9840 0.055 Uiso 1 1 calc R U . . .
C24 C 0.6491(2) 1.07660(17) 0.6080(3) 0.0340(7) Uani 1 1 d . . . . .
H24A H 0.7054 1.0845 0.5639 0.051 Uiso 1 1 calc R U . . .
H24B H 0.6458 1.1168 0.6669 0.051 Uiso 1 1 calc R U . . .
H24C H 0.5951 1.0813 0.5591 0.051 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 2.2662(12) . ?
Au1 I1 2.5687(10) . ?
C25 Cl2 1.763(3) . ?
C25 Cl1 1.764(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 Cl4 1.763(3) . ?
C26 Cl3 1.764(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
P1 C17 1.822(2) . ?
P1 C9 1.825(2) . ?
P1 C1 1.827(3) . ?
O1 C2 1.362(3) . ?
O1 C7 1.423(4) . ?
O2 C6 1.360(4) . ?
O2 C8 1.429(3) . ?
O3 C10 1.351(3) . ?
O3 C15 1.431(3) . ?
O4 C14 1.364(3) . ?
O4 C16 1.426(3) . ?
O5 C18 1.363(3) . ?
O5 C23 1.423(3) . ?
O6 C22 1.364(3) . ?
O6 C24 1.425(3) . ?
C1 C2 1.399(4) . ?
C1 C6 1.412(3) . ?
C2 C3 1.398(4) . ?
C3 C4 1.382(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(4) . ?
C5 H5 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C14 1.405(4) . ?
C9 C10 1.415(3) . ?
C10 C11 1.395(4) . ?
C11 C12 1.375(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(4) . ?
C13 H13 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.396(4) . ?
C17 C22 1.407(3) . ?
C18 C19 1.395(4) . ?
C19 C20 1.374(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(4) . ?
C21 H21 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

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
P1 Au1 I1 174.268(18) . . ?
Cl2 C25 Cl1 111.0(3) . . ?
Cl2 C25 H25A 109.4 . . ?
Cl1 C25 H25A 109.4 . . ?
Cl2 C25 H25B 109.4 . . ?
Cl1 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
Cl4 C26 Cl3 111.0(3) . . ?
Cl4 C26 H26A 109.4 . . ?
Cl3 C26 H26A 109.4 . . ?
Cl4 C26 H26B 109.4 . . ?
Cl3 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C17 P1 C9 110.22(12) . . ?
C17 P1 C1 109.83(12) . . ?
C9 P1 C1 102.08(11) . . ?
C17 P1 Au1 107.32(9) . . ?
C9 P1 Au1 115.52(9) . . ?
C1 P1 Au1 111.79(9) . . ?
C2 O1 C7 118.4(3) . . ?
C6 O2 C8 119.2(2) . . ?
C10 O3 C15 118.5(2) . . ?
C14 O4 C16 118.6(2) . . ?
C18 O5 C23 119.2(2) . . ?
C22 O6 C24 117.8(2) . . ?
C2 C1 C6 117.6(2) . . ?
C2 C1 P1 118.8(2) . . ?
C6 C1 P1 123.6(2) . . ?
O1 C2 C3 123.3(3) . . ?
O1 C2 C1 114.6(3) . . ?
C3 C2 C1 122.1(3) . . ?
C4 C3 C2 117.8(3) . . ?
C4 C3 H3 121.1 . . ?
C2 C3 H3 121.1 . . ?
C5 C4 C3 122.0(3) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
O2 C6 C5 122.6(3) . . ?
O2 C6 C1 116.9(2) . . ?
C5 C6 C1 120.5(3) . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C9 C10 117.5(2) . . ?
C14 C9 P1 115.23(18) . . ?
C10 C9 P1 127.20(18) . . ?
O3 C10 C11 122.9(2) . . ?
O3 C10 C9 117.0(2) . . ?
C11 C10 C9 120.0(2) . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 121.7(3) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C12 C13 C14 118.3(3) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 H13 120.8 . . ?
O4 C14 C13 122.9(3) . . ?
O4 C14 C9 114.9(2) . . ?
C13 C14 C9 122.2(2) . . ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 117.8(2) . . ?
C18 C17 P1 125.34(19) . . ?
C22 C17 P1 116.75(19) . . ?
O5 C18 C19 122.6(3) . . ?
O5 C18 C17 116.7(2) . . ?
C19 C18 C17 120.7(2) . . ?
C20 C19 C18 119.5(3) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 121.6(3) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C22 118.6(3) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
O6 C22 C21 123.6(2) . . ?
O6 C22 C17 114.8(2) . . ?
C21 C22 C17 121.6(3) . . ?
O5 C23 H23A 109.5 . . ?
O5 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O5 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O6 C24 H24A 109.5 . . ?
O6 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O6 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
C17 P1 C1 C2 58.1(2) . . . . ?
C9 P1 C1 C2 -58.9(2) . . . . ?
Au1 P1 C1 C2 177.09(18) . . . . ?
C17 P1 C1 C6 -121.5(2) . . . . ?
C9 P1 C1 C6 121.6(2) . . . . ?
Au1 P1 C1 C6 -2.5(3) . . . . ?
C7 O1 C2 C3 14.2(4) . . . . ?
C7 O1 C2 C1 -165.6(3) . . . . ?
C6 C1 C2 O1 -179.9(2) . . . . ?
P1 C1 C2 O1 0.5(3) . . . . ?
C6 C1 C2 C3 0.3(4) . . . . ?
P1 C1 C2 C3 -179.27(19) . . . . ?
O1 C2 C3 C4 180.0(2) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
C8 O2 C6 C5 15.6(4) . . . . ?
C8 O2 C6 C1 -166.8(2) . . . . ?
C4 C5 C6 O2 177.3(3) . . . . ?
C4 C5 C6 C1 -0.1(4) . . . . ?
C2 C1 C6 O2 -177.7(2) . . . . ?
P1 C1 C6 O2 1.8(4) . . . . ?
C2 C1 C6 C5 -0.1(4) . . . . ?
P1 C1 C6 C5 179.5(2) . . . . ?
C17 P1 C9 C14 171.67(18) . . . . ?
C1 P1 C9 C14 -71.7(2) . . . . ?
Au1 P1 C9 C14 49.8(2) . . . . ?
C17 P1 C9 C10 -10.2(3) . . . . ?
C1 P1 C9 C10 106.5(2) . . . . ?
Au1 P1 C9 C10 -132.0(2) . . . . ?
C15 O3 C10 C11 -4.2(4) . . . . ?
C15 O3 C10 C9 177.7(3) . . . . ?
C14 C9 C10 O3 176.6(2) . . . . ?
P1 C9 C10 O3 -1.6(3) . . . . ?
C14 C9 C10 C11 -1.5(4) . . . . ?
P1 C9 C10 C11 -179.6(2) . . . . ?
O3 C10 C11 C12 -178.0(3) . . . . ?
C9 C10 C11 C12 0.0(4) . . . . ?
C10 C11 C12 C13 1.2(4) . . . . ?
C11 C12 C13 C14 -0.6(4) . . . . ?
C16 O4 C14 C13 2.7(4) . . . . ?
C16 O4 C14 C9 -178.2(3) . . . . ?
C12 C13 C14 O4 178.1(3) . . . . ?
C12 C13 C14 C9 -1.0(4) . . . . ?
C10 C9 C14 O4 -177.1(2) . . . . ?
P1 C9 C14 O4 1.3(3) . . . . ?
C10 C9 C14 C13 2.1(4) . . . . ?
P1 C9 C14 C13 -179.6(2) . . . . ?
C9 P1 C17 C18 126.4(2) . . . . ?
C1 P1 C17 C18 14.7(3) . . . . ?
Au1 P1 C17 C18 -107.0(2) . . . . ?
C9 P1 C17 C22 -57.5(2) . . . . ?
C1 P1 C17 C22 -169.21(18) . . . . ?
Au1 P1 C17 C22 69.06(19) . . . . ?
C23 O5 C18 C19 -5.2(4) . . . . ?
C23 O5 C18 C17 174.0(3) . . . . ?
C22 C17 C18 O5 -174.4(2) . . . . ?
P1 C17 C18 O5 1.6(3) . . . . ?
C22 C17 C18 C19 4.9(4) . . . . ?
P1 C17 C18 C19 -179.1(2) . . . . ?
O5 C18 C19 C20 177.9(3) . . . . ?
C17 C18 C19 C20 -1.3(5) . . . . ?
C18 C19 C20 C21 -2.3(5) . . . . ?
C19 C20 C21 C22 2.0(5) . . . . ?
C24 O6 C22 C21 -6.1(4) . . . . ?
C24 O6 C22 C17 173.1(2) . . . . ?
C20 C21 C22 O6 -179.1(3) . . . . ?
C20 C21 C22 C17 1.8(4) . . . . ?
C18 C17 C22 O6 175.7(2) . . . . ?
P1 C17 C22 O6 -0.7(3) . . . . ?
C18 C17 C22 C21 -5.2(4) . . . . ?
P1 C17 C22 C21 178.5(2) . . . . ?

_refine_diff_density_max         0.325
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.052


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/hexane'
####################################################################### 
# 
# 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_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 1811854'
_audit_update_record             
;
2017-12-17 deposited with the CCDC.
2018-08-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT911_shelx               
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          2 Report
RESPONSE: This alert probably arises from outliers due to integration errors.
;
# Added during the CSD deposition process: Sunday 17 December 2017 11:21 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H27 Au Br O6 P, C H2 Cl2'
_chemical_formula_sum            'C25 H29 Au Br Cl2 O6 P'
_chemical_formula_weight         804.23

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   14.422(3)
_cell_length_b                   16.702(3)
_cell_length_c                   11.860(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2856.9(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9313
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      32.46

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.870
_exptl_crystal_F_000             1560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    6.828
_shelx_estimated_absorpt_T_min   0.260
_shelx_estimated_absorpt_T_max   0.611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.537
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73847
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.866
_diffrn_reflns_theta_max         32.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10314
_reflns_number_gt                9665
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.920
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.000(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10314
_refine_ls_number_parameters     348
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0151
_refine_ls_R_factor_gt           0.0129
_refine_ls_wR_factor_ref         0.0300
_refine_ls_wR_factor_gt          0.0295
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_restrained_S_all      0.946
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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 0.62544(2) 0.19134(2) 0.40493(3) 0.01616(2) Uani 1 1 d . . . . .
Br1 Br 0.64355(2) 0.24703(2) 0.59226(4) 0.02966(5) Uani 1 1 d . . . . .
C25 C 0.6108(5) 0.6595(2) 0.08586(19) 0.0402(8) Uani 0.861(7) 1 d D . P A 1
H25A H 0.6644 0.6965 0.0825 0.048 Uiso 0.861(7) 1 calc R U P A 1
H25B H 0.5549 0.6895 0.0622 0.048 Uiso 0.861(7) 1 calc R U P A 1
Cl1 Cl 0.62938(15) 0.57888(9) -0.00710(14) 0.0460(4) Uani 0.861(7) 1 d D . P A
1
Cl2 Cl 0.59633(11) 0.62531(17) 0.22517(11) 0.0635(6) Uani 0.861(7) 1 d D . P A
1
C26 C 0.607(4) 0.6783(8) 0.0825(10) 0.0402(8) Uani 0.139(7) 1 d D . P A 2
H26A H 0.6650 0.7087 0.0691 0.048 Uiso 0.139(7) 1 calc R U P A 2
H26B H 0.5553 0.7085 0.0481 0.048 Uiso 0.139(7) 1 calc R U P A 2
Cl3 Cl 0.6157(14) 0.5835(9) 0.0184(9) 0.064(2) Uani 0.139(7) 1 d D . P A 2
Cl4 Cl 0.5883(7) 0.6691(9) 0.2286(6) 0.064(2) Uani 0.139(7) 1 d D . P A 2
P3 P 0.61259(4) 0.14878(3) 0.22534(5) 0.01446(9) Uani 1 1 d . . . . .
O1 O 0.57966(10) -0.01256(9) 0.09498(16) 0.0254(3) Uani 1 1 d . . . . .
O2 O 0.43412(12) 0.20115(9) 0.28082(15) 0.0237(3) Uani 1 1 d . . . . .
O3 O 0.60213(13) 0.13733(11) -0.01601(15) 0.0257(3) Uani 1 1 d . . . . .
O4 O 0.60951(13) 0.32853(11) 0.27305(17) 0.0277(4) Uani 1 1 d . . . . .
O5 O 0.64946(12) -0.00329(10) 0.32054(15) 0.0241(3) Uani 1 1 d . . . . .
O6 O 0.78336(11) 0.18555(9) 0.07923(17) 0.0258(3) Uani 1 1 d . . . . .
C1 C 0.50683(14) 0.09271(12) 0.19375(17) 0.0165(4) Uani 1 1 d . . . . .
C2 C 0.49984(15) 0.01927(12) 0.13476(18) 0.0194(4) Uani 1 1 d . . . . .
C3 C 0.41378(16) -0.01635(13) 0.11724(19) 0.0228(4) Uani 1 1 d . . . . .
H3 H 0.4097 -0.0657 0.0778 0.027 Uiso 1 1 calc R U . . .
C4 C 0.33444(16) 0.02015(15) 0.1572(2) 0.0272(5) Uani 1 1 d . . . . .
H4 H 0.2762 -0.0052 0.1461 0.033 Uiso 1 1 calc R U . . .
C5 C 0.33785(15) 0.09285(14) 0.2129(2) 0.0243(4) Uani 1 1 d . . . . .
H5 H 0.2827 0.1178 0.2390 0.029 Uiso 1 1 calc R U . . .
C6 C 0.42414(15) 0.12861(13) 0.22975(18) 0.0183(4) Uani 1 1 d . . . . .
C7 C 0.5761(2) -0.08864(17) 0.0404(3) 0.0415(7) Uani 1 1 d . . . . .
H7A H 0.5454 -0.1274 0.0898 0.062 Uiso 1 1 calc R U . . .
H7B H 0.6393 -0.1069 0.0240 0.062 Uiso 1 1 calc R U . . .
H7C H 0.5413 -0.0838 -0.0302 0.062 Uiso 1 1 calc R U . . .
C8 C 0.35283(17) 0.24059(16) 0.3224(2) 0.0283(5) Uani 1 1 d . . . . .
H8A H 0.3077 0.2464 0.2612 0.042 Uiso 1 1 calc R U . . .
H8B H 0.3696 0.2936 0.3512 0.042 Uiso 1 1 calc R U . . .
H8C H 0.3255 0.2087 0.3834 0.042 Uiso 1 1 calc R U . . .
C9 C 0.60494(14) 0.23242(13) 0.12669(18) 0.0169(4) Uani 1 1 d . . . . .
C10 C 0.60057(15) 0.21630(15) 0.0104(2) 0.0196(4) Uani 1 1 d . . . . .
C11 C 0.59514(16) 0.27695(15) -0.0695(2) 0.0266(5) Uani 1 1 d . . . . .
H11 H 0.5930 0.2649 -0.1477 0.032 Uiso 1 1 calc R U . . .
C12 C 0.59291(17) 0.35564(16) -0.0320(2) 0.0279(5) Uani 1 1 d . . . . .
H12 H 0.5889 0.3977 -0.0858 0.033 Uiso 1 1 calc R U . . .
C13 C 0.59638(15) 0.37442(13) 0.0812(2) 0.0241(4) Uani 1 1 d . . . . .
H13 H 0.5945 0.4288 0.1047 0.029 Uiso 1 1 calc R U . . .
C14 C 0.60259(16) 0.31344(13) 0.1610(2) 0.0198(4) Uani 1 1 d . . . . .
C15 C 0.6191(2) 0.1152(2) -0.1304(3) 0.0394(7) Uani 1 1 d . . . . .
H15A H 0.5668 0.1322 -0.1773 0.059 Uiso 1 1 calc R U . . .
H15B H 0.6261 0.0569 -0.1354 0.059 Uiso 1 1 calc R U . . .
H15C H 0.6760 0.1411 -0.1569 0.059 Uiso 1 1 calc R U . . .
C16 C 0.5883(2) 0.40669(14) 0.3139(2) 0.0327(6) Uani 1 1 d . . . . .
H16A H 0.6351 0.4447 0.2869 0.049 Uiso 1 1 calc R U . . .
H16B H 0.5881 0.4062 0.3965 0.049 Uiso 1 1 calc R U . . .
H16C H 0.5270 0.4229 0.2864 0.049 Uiso 1 1 calc R U . . .
C17 C 0.71371(14) 0.08734(12) 0.19315(18) 0.0177(4) Uani 1 1 d . . . . .
C18 C 0.71951(15) 0.01262(13) 0.24704(18) 0.0209(4) Uani 1 1 d . . . . .
C19 C 0.79197(17) -0.04013(14) 0.2246(2) 0.0280(5) Uani 1 1 d . . . . .
H19 H 0.7942 -0.0911 0.2600 0.034 Uiso 1 1 calc R U . . .
C20 C 0.86032(17) -0.01718(17) 0.1503(3) 0.0322(6) Uani 1 1 d . . . . .
H20 H 0.9088 -0.0536 0.1329 0.039 Uiso 1 1 calc R U . . .
C21 C 0.86010(15) 0.05765(15) 0.1002(3) 0.0288(5) Uani 1 1 d . . . . .
H21 H 0.9090 0.0730 0.0512 0.035 Uiso 1 1 calc R U . . .
C22 C 0.78738(15) 0.11012(13) 0.12266(19) 0.0208(4) Uani 1 1 d . . . . .
C23 C 0.6450(2) -0.08166(15) 0.3681(2) 0.0329(6) Uani 1 1 d . . . . .
H23A H 0.6404 -0.1213 0.3075 0.049 Uiso 1 1 calc R U . . .
H23B H 0.5904 -0.0857 0.4170 0.049 Uiso 1 1 calc R U . . .
H23C H 0.7011 -0.0918 0.4125 0.049 Uiso 1 1 calc R U . . .
C24 C 0.86063(17) 0.2151(2) 0.0177(3) 0.0343(6) Uani 1 1 d . . . . .
H24A H 0.9162 0.2128 0.0652 0.051 Uiso 1 1 calc R U . . .
H24B H 0.8489 0.2707 -0.0047 0.051 Uiso 1 1 calc R U . . .
H24C H 0.8701 0.1822 -0.0497 0.051 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 P3 2.2530(7) . ?
Au1 Br1 2.4227(5) . ?
C25 Cl2 1.761(2) . ?
C25 Cl1 1.761(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 Cl4 1.761(2) . ?
C26 Cl3 1.761(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
P3 C17 1.824(2) . ?
P3 C9 1.826(2) . ?
P3 C1 1.829(2) . ?
O1 C2 1.353(3) . ?
O1 C7 1.427(3) . ?
O2 C6 1.362(3) . ?
O2 C8 1.433(3) . ?
O3 C10 1.356(3) . ?
O3 C15 1.427(4) . ?
O4 C14 1.356(3) . ?
O4 C16 1.426(3) . ?
O5 C18 1.361(3) . ?
O5 C23 1.427(3) . ?
O6 C22 1.362(3) . ?
O6 C24 1.420(3) . ?
C1 C6 1.401(3) . ?
C1 C2 1.416(3) . ?
C2 C3 1.392(3) . ?
C3 C4 1.380(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(3) . ?
C5 H5 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.406(3) . ?
C9 C14 1.413(3) . ?
C10 C11 1.389(3) . ?
C11 C12 1.388(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(3) . ?
C13 H13 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.404(3) . ?
C17 C18 1.405(3) . ?
C18 C19 1.392(3) . ?
C19 C20 1.377(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(3) . ?
C21 H21 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

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
P3 Au1 Br1 175.510(15) . . ?
Cl2 C25 Cl1 110.9(2) . . ?
Cl2 C25 H25A 109.5 . . ?
Cl1 C25 H25A 109.5 . . ?
Cl2 C25 H25B 109.5 . . ?
Cl1 C25 H25B 109.5 . . ?
H25A C25 H25B 108.0 . . ?
Cl4 C26 Cl3 110.9(2) . . ?
Cl4 C26 H26A 109.5 . . ?
Cl3 C26 H26A 109.5 . . ?
Cl4 C26 H26B 109.5 . . ?
Cl3 C26 H26B 109.5 . . ?
H26A C26 H26B 108.0 . . ?
C17 P3 C9 110.16(10) . . ?
C17 P3 C1 109.63(10) . . ?
C9 P3 C1 102.13(10) . . ?
C17 P3 Au1 108.04(7) . . ?
C9 P3 Au1 111.68(7) . . ?
C1 P3 Au1 115.08(7) . . ?
C2 O1 C7 118.53(18) . . ?
C6 O2 C8 118.41(19) . . ?
C10 O3 C15 118.4(2) . . ?
C14 O4 C16 119.2(2) . . ?
C18 O5 C23 117.77(19) . . ?
C22 O6 C24 118.82(19) . . ?
C6 C1 C2 117.42(19) . . ?
C6 C1 P3 115.36(15) . . ?
C2 C1 P3 127.19(16) . . ?
O1 C2 C3 122.60(19) . . ?
O1 C2 C1 116.88(18) . . ?
C3 C2 C1 120.5(2) . . ?
C4 C3 C2 119.9(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 121.5(2) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 118.4(2) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
O2 C6 C5 122.6(2) . . ?
O2 C6 C1 115.22(19) . . ?
C5 C6 C1 122.2(2) . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C14 117.7(2) . . ?
C10 C9 P3 118.99(18) . . ?
C14 C9 P3 123.32(17) . . ?
O3 C10 C11 123.5(2) . . ?
O3 C10 C9 114.3(2) . . ?
C11 C10 C9 122.1(2) . . ?
C12 C11 C10 118.3(2) . . ?
C12 C11 H11 120.9 . . ?
C10 C11 H11 120.9 . . ?
C13 C12 C11 121.7(2) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C12 C13 C14 119.8(2) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
O4 C14 C13 122.3(2) . . ?
O4 C14 C9 117.3(2) . . ?
C13 C14 C9 120.4(2) . . ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 117.81(19) . . ?
C22 C17 P3 125.25(16) . . ?
C18 C17 P3 116.89(15) . . ?
O5 C18 C19 123.8(2) . . ?
O5 C18 C17 114.90(18) . . ?
C19 C18 C17 121.3(2) . . ?
C20 C19 C18 118.9(2) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C19 C20 C21 121.6(2) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C22 119.2(2) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
O6 C22 C21 122.8(2) . . ?
O6 C22 C17 116.32(19) . . ?
C21 C22 C17 120.9(2) . . ?
O5 C23 H23A 109.5 . . ?
O5 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O5 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O6 C24 H24A 109.5 . . ?
O6 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O6 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
C17 P3 C1 C6 171.22(15) . . . . ?
C9 P3 C1 C6 -71.96(18) . . . . ?
Au1 P3 C1 C6 49.22(17) . . . . ?
C17 P3 C1 C2 -10.8(2) . . . . ?
C9 P3 C1 C2 106.02(19) . . . . ?
Au1 P3 C1 C2 -132.79(17) . . . . ?
C7 O1 C2 C3 -4.9(3) . . . . ?
C7 O1 C2 C1 176.7(2) . . . . ?
C6 C1 C2 O1 176.43(19) . . . . ?
P3 C1 C2 O1 -1.5(3) . . . . ?
C6 C1 C2 C3 -2.1(3) . . . . ?
P3 C1 C2 C3 179.99(17) . . . . ?
O1 C2 C3 C4 -178.2(2) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C2 C3 C4 C5 1.3(4) . . . . ?
C3 C4 C5 C6 -0.9(3) . . . . ?
C8 O2 C6 C5 2.4(3) . . . . ?
C8 O2 C6 C1 -178.5(2) . . . . ?
C4 C5 C6 O2 178.1(2) . . . . ?
C4 C5 C6 C1 -1.0(3) . . . . ?
C2 C1 C6 O2 -176.69(18) . . . . ?
P3 C1 C6 O2 1.5(2) . . . . ?
C2 C1 C6 C5 2.5(3) . . . . ?
P3 C1 C6 C5 -179.34(17) . . . . ?
C17 P3 C9 C10 57.3(2) . . . . ?
C1 P3 C9 C10 -59.18(19) . . . . ?
Au1 P3 C9 C10 177.31(15) . . . . ?
C17 P3 C9 C14 -123.14(19) . . . . ?
C1 P3 C9 C14 120.43(19) . . . . ?
Au1 P3 C9 C14 -3.1(2) . . . . ?
C15 O3 C10 C11 13.9(3) . . . . ?
C15 O3 C10 C9 -166.1(2) . . . . ?
C14 C9 C10 O3 -179.30(19) . . . . ?
P3 C9 C10 O3 0.3(3) . . . . ?
C14 C9 C10 C11 0.7(3) . . . . ?
P3 C9 C10 C11 -179.67(17) . . . . ?
O3 C10 C11 C12 179.2(2) . . . . ?
C9 C10 C11 C12 -0.8(3) . . . . ?
C10 C11 C12 C13 0.3(3) . . . . ?
C11 C12 C13 C14 0.2(4) . . . . ?
C16 O4 C14 C13 15.1(3) . . . . ?
C16 O4 C14 C9 -167.0(2) . . . . ?
C12 C13 C14 O4 177.6(2) . . . . ?
C12 C13 C14 C9 -0.3(3) . . . . ?
C10 C9 C14 O4 -178.2(2) . . . . ?
P3 C9 C14 O4 2.2(3) . . . . ?
C10 C9 C14 C13 -0.2(3) . . . . ?
P3 C9 C14 C13 -179.77(16) . . . . ?
C9 P3 C17 C22 14.5(2) . . . . ?
C1 P3 C17 C22 126.16(19) . . . . ?
Au1 P3 C17 C22 -107.72(18) . . . . ?
C9 P3 C17 C18 -168.10(16) . . . . ?
C1 P3 C17 C18 -56.46(19) . . . . ?
Au1 P3 C17 C18 69.66(16) . . . . ?
C23 O5 C18 C19 -6.8(3) . . . . ?
C23 O5 C18 C17 172.8(2) . . . . ?
C22 C17 C18 O5 175.31(19) . . . . ?
P3 C17 C18 O5 -2.3(2) . . . . ?
C22 C17 C18 C19 -5.1(3) . . . . ?
P3 C17 C18 C19 177.32(17) . . . . ?
O5 C18 C19 C20 -178.7(2) . . . . ?
C17 C18 C19 C20 1.8(3) . . . . ?
C18 C19 C20 C21 2.0(4) . . . . ?
C19 C20 C21 C22 -2.1(4) . . . . ?
C24 O6 C22 C21 -6.5(3) . . . . ?
C24 O6 C22 C17 173.1(2) . . . . ?
C20 C21 C22 O6 178.1(2) . . . . ?
C20 C21 C22 C17 -1.4(4) . . . . ?
C18 C17 C22 O6 -174.67(18) . . . . ?
P3 C17 C22 O6 2.7(3) . . . . ?
C18 C17 C22 C21 4.9(3) . . . . ?
P3 C17 C22 C21 -177.74(18) . . . . ?

_refine_diff_density_max         0.586
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.058


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/hexane'
####################################################################### 
# 
# 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_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 1811853'
_audit_update_record             
;
2017-12-17 deposited with the CCDC.
2018-08-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H27 Au Cl3 O6 P, C H2 Cl2'
_chemical_formula_sum            'C25 H29 Au Cl5 O6 P'
_chemical_formula_weight         830.67

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'
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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.764(2)
_cell_length_b                   20.118(4)
_cell_length_c                   14.621(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.320(4)
_cell_angle_gamma                90
_cell_volume                     3022.4(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9915
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      32.52

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_F_000             1624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.061
_exptl_absorpt_coefficient_mu    5.400
_shelx_estimated_absorpt_T_min   0.440
_shelx_estimated_absorpt_T_max   0.734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73853
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.776
_diffrn_reflns_theta_max         32.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10938
_reflns_number_gt                9551
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0170P)²+3.1460P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10938
_refine_ls_number_parameters     349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0213
_refine_ls_wR_factor_ref         0.0467
_refine_ls_wR_factor_gt          0.0444
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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 0.98503(2) 0.13169(2) 0.26736(2) 0.01865(2) Uani 1 1 d . . . . .
Cl1 Cl 1.09586(5) 0.03490(3) 0.26307(3) 0.02416(9) Uani 1 1 d . . . . .
Cl2 Cl 1.18330(5) 0.18969(3) 0.31897(4) 0.03243(11) Uani 1 1 d . . . . .
Cl3 Cl 0.87885(5) 0.22709(3) 0.28505(4) 0.03246(11) Uani 1 1 d . . . . .
Cl4 Cl 0.71058(10) 0.12472(5) 0.71039(7) 0.0687(2) Uani 1 1 d . . . . .
Cl5 Cl 0.50307(12) 0.18027(6) 0.55309(7) 0.0842(3) Uani 1 1 d . . . . .
P1 P 0.79768(5) 0.06717(2) 0.21666(3) 0.01729(8) Uani 1 1 d . . . . .
O1 O 0.57134(15) 0.04776(9) 0.30860(11) 0.0326(4) Uani 1 1 d . . . . .
O2 O 0.71250(14) 0.16964(7) 0.08606(10) 0.0253(3) Uani 1 1 d . . . . .
O3 O 0.61267(14) -0.02868(7) 0.12787(10) 0.0238(3) Uani 1 1 d . . . . .
O4 O 0.93629(14) 0.10474(8) 0.06908(10) 0.0232(3) Uani 1 1 d . . . . .
O5 O 0.85472(16) -0.08553(8) 0.21432(11) 0.0290(3) Uani 1 1 d . . . . .
O6 O 0.82417(16) 0.09573(9) 0.40470(10) 0.0338(4) Uani 1 1 d . . . . .
C1 C 0.64788(18) 0.11315(10) 0.20264(14) 0.0213(4) Uani 1 1 d . . . . .
C2 C 0.5550(2) 0.10201(12) 0.25138(15) 0.0266(4) Uani 1 1 d . . . . .
C3 C 0.4486(2) 0.14428(13) 0.23711(18) 0.0343(5) Uani 1 1 d . . . . .
H3 H 0.3882 0.1378 0.2723 0.041 Uiso 1 1 calc R U . . .
C4 C 0.4307(2) 0.19556(12) 0.1721(2) 0.0375(6) Uani 1 1 d . . . . .
H4 H 0.3584 0.2245 0.1637 0.045 Uiso 1 1 calc R U . . .
C5 C 0.5155(2) 0.20600(11) 0.11866(18) 0.0312(5) Uani 1 1 d . . . . .
H5 H 0.5002 0.2404 0.0721 0.037 Uiso 1 1 calc R U . . .
C6 C 0.62393(19) 0.16487(10) 0.13464(15) 0.0235(4) Uani 1 1 d . . . . .
C7 C 0.4817(2) 0.03635(17) 0.36215(18) 0.0436(7) Uani 1 1 d . . . . .
H7A H 0.4767 0.0761 0.3996 0.065 Uiso 1 1 calc R U . . .
H7B H 0.5115 -0.0014 0.4054 0.065 Uiso 1 1 calc R U . . .
H7C H 0.3954 0.0266 0.3180 0.065 Uiso 1 1 calc R U . . .
C8 C 0.6975(2) 0.22014(12) 0.01474(18) 0.0342(5) Uani 1 1 d . . . . .
H8A H 0.6115 0.2161 -0.0325 0.051 Uiso 1 1 calc R U . . .
H8B H 0.7650 0.2149 -0.0173 0.051 Uiso 1 1 calc R U . . .
H8C H 0.7058 0.2640 0.0452 0.051 Uiso 1 1 calc R U . . .
C9 C 0.78053(18) 0.03270(9) 0.09986(12) 0.0176(3) Uani 1 1 d . . . . .
C10 C 0.68386(18) -0.01588(10) 0.06710(13) 0.0197(3) Uani 1 1 d . . . . .
C11 C 0.6632(2) -0.04623(11) -0.02151(14) 0.0252(4) Uani 1 1 d . . . . .
H11 H 0.6006 -0.0806 -0.0419 0.030 Uiso 1 1 calc R U . . .
C12 C 0.7363(2) -0.02493(12) -0.07907(14) 0.0293(4) Uani 1 1 d . . . . .
H12 H 0.7236 -0.0456 -0.1396 0.035 Uiso 1 1 calc R U . . .
C13 C 0.8271(2) 0.02519(11) -0.05198(13) 0.0247(4) Uani 1 1 d . . . . .
H13 H 0.8738 0.0396 -0.0942 0.030 Uiso 1 1 calc R U . . .
C14 C 0.84997(18) 0.05458(10) 0.03795(13) 0.0191(3) Uani 1 1 d . . . . .
C15 C 0.5323(2) -0.08654(12) 0.11092(17) 0.0314(5) Uani 1 1 d . . . . .
H15A H 0.4665 -0.0829 0.0482 0.047 Uiso 1 1 calc R U . . .
H15B H 0.4891 -0.0904 0.1610 0.047 Uiso 1 1 calc R U . . .
H15C H 0.5861 -0.1260 0.1119 0.047 Uiso 1 1 calc R U . . .
C16 C 1.0004(2) 0.13102(12) 0.00461(17) 0.0305(4) Uani 1 1 d . . . . .
H16A H 1.0478 0.0954 -0.0162 0.046 Uiso 1 1 calc R U . . .
H16B H 1.0616 0.1657 0.0370 0.046 Uiso 1 1 calc R U . . .
H16C H 0.9357 0.1500 -0.0513 0.046 Uiso 1 1 calc R U . . .
C17 C 0.82374(19) 0.00442(11) 0.30875(13) 0.0232(4) Uani 1 1 d . . . . .
C18 C 0.8274(2) 0.02862(13) 0.39981(14) 0.0293(4) Uani 1 1 d . . . . .
C19 C 0.8345(2) -0.01432(16) 0.47579(15) 0.0403(6) Uani 1 1 d . . . . .
H19 H 0.8334 0.0024 0.5363 0.048 Uiso 1 1 calc R U . . .
C20 C 0.8430(3) -0.08138(16) 0.46140(18) 0.0455(7) Uani 1 1 d . . . . .
H20 H 0.8447 -0.1111 0.5123 0.055 Uiso 1 1 calc R U . . .
C21 C 0.8492(3) -0.10691(15) 0.37525(18) 0.0398(6) Uani 1 1 d . . . . .
H21 H 0.8578 -0.1534 0.3679 0.048 Uiso 1 1 calc R U . . .
C22 C 0.8426(2) -0.06386(12) 0.29858(14) 0.0273(4) Uani 1 1 d . . . . .
C23 C 0.8010(3) 0.12589(17) 0.48665(18) 0.0496(8) Uani 1 1 d . . . . .
H23A H 0.7199 0.1085 0.4947 0.074 Uiso 1 1 calc R U . . .
H23B H 0.7939 0.1742 0.4776 0.074 Uiso 1 1 calc R U . . .
H23C H 0.8734 0.1157 0.5438 0.074 Uiso 1 1 calc R U . . .
C24 C 0.8850(3) -0.15362(12) 0.2055(2) 0.0422(6) Uani 1 1 d . . . . .
H24A H 0.9701 -0.1638 0.2510 0.063 Uiso 1 1 calc R U . . .
H24B H 0.8875 -0.1623 0.1401 0.063 Uiso 1 1 calc R U . . .
H24C H 0.8184 -0.1816 0.2193 0.063 Uiso 1 1 calc R U . . .
C25 C 0.5598(4) 0.1652(2) 0.6746(3) 0.0750(12) Uani 1 1 d . . . . .
H25A H 0.4952 0.1377 0.6935 0.090 Uiso 1 1 calc R U . . .
H25B H 0.5676 0.2081 0.7091 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
Au1 Cl3 2.2874(7) . ?
Au1 Cl1 2.2941(6) . ?
Au1 P1 2.3261(6) . ?
Au1 Cl2 2.3508(6) . ?
Cl4 C25 1.751(4) . ?
Cl5 C25 1.725(4) . ?
P1 C9 1.8010(18) . ?
P1 C17 1.806(2) . ?
P1 C1 1.817(2) . ?
O1 C2 1.354(3) . ?
O1 C7 1.430(3) . ?
O2 C6 1.351(2) . ?
O2 C8 1.430(3) . ?
O3 C10 1.360(2) . ?
O3 C15 1.427(3) . ?
O4 C14 1.355(2) . ?
O4 C16 1.425(2) . ?
O5 C22 1.349(3) . ?
O5 C24 1.423(3) . ?
O6 C18 1.353(3) . ?
O6 C23 1.430(3) . ?
C1 C2 1.408(3) . ?
C1 C6 1.409(3) . ?
C2 C3 1.391(3) . ?
C3 C4 1.377(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(3) . ?
C5 H5 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.404(3) . ?
C9 C14 1.405(2) . ?
C10 C11 1.389(3) . ?
C11 C12 1.380(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.378(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(3) . ?
C13 H13 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.403(3) . ?
C17 C18 1.407(3) . ?
C18 C19 1.391(3) . ?
C19 C20 1.373(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.402(3) . ?
C21 H21 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?

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
Cl3 Au1 Cl1 175.271(19) . . ?
Cl3 Au1 P1 95.12(2) . . ?
Cl1 Au1 P1 85.77(2) . . ?
Cl3 Au1 Cl2 89.06(2) . . ?
Cl1 Au1 Cl2 90.02(2) . . ?
P1 Au1 Cl2 175.782(19) . . ?
C9 P1 C17 112.78(9) . . ?
C9 P1 C1 104.60(9) . . ?
C17 P1 C1 112.07(9) . . ?
C9 P1 Au1 110.58(6) . . ?
C17 P1 Au1 103.00(7) . . ?
C1 P1 Au1 114.08(7) . . ?
C2 O1 C7 118.9(2) . . ?
C6 O2 C8 119.32(17) . . ?
C10 O3 C15 118.12(16) . . ?
C14 O4 C16 118.19(16) . . ?
C22 O5 C24 118.75(18) . . ?
C18 O6 C23 118.8(2) . . ?
C2 C1 C6 117.80(19) . . ?
C2 C1 P1 127.02(17) . . ?
C6 C1 P1 115.18(14) . . ?
O1 C2 C3 122.4(2) . . ?
O1 C2 C1 117.36(19) . . ?
C3 C2 C1 120.2(2) . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 121.6(2) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C6 118.4(2) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
O2 C6 C5 123.8(2) . . ?
O2 C6 C1 114.45(17) . . ?
C5 C6 C1 121.7(2) . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C14 118.73(16) . . ?
C10 C9 P1 116.61(13) . . ?
C14 C9 P1 124.48(14) . . ?
O3 C10 C11 124.17(18) . . ?
O3 C10 C9 114.43(16) . . ?
C11 C10 C9 121.39(17) . . ?
C12 C11 C10 118.05(19) . . ?
C12 C11 H11 121.0 . . ?
C10 C11 H11 121.0 . . ?
C13 C12 C11 122.43(19) . . ?
C13 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C12 C13 C14 119.48(18) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
O4 C14 C13 122.89(17) . . ?
O4 C14 C9 117.38(16) . . ?
C13 C14 C9 119.73(18) . . ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 118.35(19) . . ?
C22 C17 P1 126.93(15) . . ?
C18 C17 P1 114.72(17) . . ?
O6 C18 C19 125.0(2) . . ?
O6 C18 C17 113.66(19) . . ?
C19 C18 C17 121.3(2) . . ?
C20 C19 C18 118.6(2) . . ?
C20 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
C19 C20 C21 122.0(2) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C20 C21 C22 119.7(3) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
O5 C22 C21 122.3(2) . . ?
O5 C22 C17 118.00(17) . . ?
C21 C22 C17 119.7(2) . . ?
O6 C23 H23A 109.5 . . ?
O6 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O6 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O5 C24 H24A 109.5 . . ?
O5 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O5 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Cl5 C25 Cl4 113.72(19) . . ?
Cl5 C25 H25A 108.8 . . ?
Cl4 C25 H25A 108.8 . . ?
Cl5 C25 H25B 108.8 . . ?
Cl4 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?

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
C9 P1 C1 C2 119.39(18) . . . . ?
C17 P1 C1 C2 -3.1(2) . . . . ?
Au1 P1 C1 C2 -119.67(17) . . . . ?
C9 P1 C1 C6 -60.03(17) . . . . ?
C17 P1 C1 C6 177.47(15) . . . . ?
Au1 P1 C1 C6 60.91(16) . . . . ?
C7 O1 C2 C3 -5.0(3) . . . . ?
C7 O1 C2 C1 177.6(2) . . . . ?
C6 C1 C2 O1 172.85(18) . . . . ?
P1 C1 C2 O1 -6.6(3) . . . . ?
C6 C1 C2 C3 -4.6(3) . . . . ?
P1 C1 C2 C3 175.96(17) . . . . ?
O1 C2 C3 C4 -174.6(2) . . . . ?
C1 C2 C3 C4 2.8(3) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
C3 C4 C5 C6 -2.6(3) . . . . ?
C8 O2 C6 C5 1.1(3) . . . . ?
C8 O2 C6 C1 179.62(19) . . . . ?
C4 C5 C6 O2 179.0(2) . . . . ?
C4 C5 C6 C1 0.6(3) . . . . ?
C2 C1 C6 O2 -175.62(17) . . . . ?
P1 C1 C6 O2 3.9(2) . . . . ?
C2 C1 C6 C5 3.0(3) . . . . ?
P1 C1 C6 C5 -177.57(16) . . . . ?
C17 P1 C9 C10 55.16(17) . . . . ?
C1 P1 C9 C10 -66.88(16) . . . . ?
Au1 P1 C9 C10 169.89(12) . . . . ?
C17 P1 C9 C14 -129.74(16) . . . . ?
C1 P1 C9 C14 108.22(17) . . . . ?
Au1 P1 C9 C14 -15.01(18) . . . . ?
C15 O3 C10 C11 14.8(3) . . . . ?
C15 O3 C10 C9 -166.72(17) . . . . ?
C14 C9 C10 O3 -173.27(16) . . . . ?
P1 C9 C10 O3 2.1(2) . . . . ?
C14 C9 C10 C11 5.3(3) . . . . ?
P1 C9 C10 C11 -179.33(15) . . . . ?
O3 C10 C11 C12 175.22(19) . . . . ?
C9 C10 C11 C12 -3.2(3) . . . . ?
C10 C11 C12 C13 -0.5(3) . . . . ?
C11 C12 C13 C14 2.0(3) . . . . ?
C16 O4 C14 C13 3.9(3) . . . . ?
C16 O4 C14 C9 -175.32(18) . . . . ?
C12 C13 C14 O4 -179.03(19) . . . . ?
C12 C13 C14 C9 0.1(3) . . . . ?
C10 C9 C14 O4 175.54(16) . . . . ?
P1 C9 C14 O4 0.5(3) . . . . ?
C10 C9 C14 C13 -3.7(3) . . . . ?
P1 C9 C14 C13 -178.69(15) . . . . ?
C9 P1 C17 C22 6.1(2) . . . . ?
C1 P1 C17 C22 123.82(18) . . . . ?
Au1 P1 C17 C22 -113.13(18) . . . . ?
C9 P1 C17 C18 -175.21(14) . . . . ?
C1 P1 C17 C18 -57.48(18) . . . . ?
Au1 P1 C17 C18 65.57(16) . . . . ?
C23 O6 C18 C19 -12.8(3) . . . . ?
C23 O6 C18 C17 167.5(2) . . . . ?
C22 C17 C18 O6 172.34(18) . . . . ?
P1 C17 C18 O6 -6.5(2) . . . . ?
C22 C17 C18 C19 -7.3(3) . . . . ?
P1 C17 C18 C19 173.89(17) . . . . ?
O6 C18 C19 C20 -177.1(2) . . . . ?
C17 C18 C19 C20 2.5(4) . . . . ?
C18 C19 C20 C21 2.2(4) . . . . ?
C19 C20 C21 C22 -2.0(4) . . . . ?
C24 O5 C22 C21 -4.9(3) . . . . ?
C24 O5 C22 C17 174.7(2) . . . . ?
C20 C21 C22 O5 176.6(2) . . . . ?
C20 C21 C22 C17 -3.0(4) . . . . ?
C18 C17 C22 O5 -172.12(18) . . . . ?
P1 C17 C22 O5 6.5(3) . . . . ?
C18 C17 C22 C21 7.4(3) . . . . ?
P1 C17 C22 C21 -173.92(17) . . . . ?

_refine_diff_density_max         1.841
_refine_diff_density_min         -1.211
_refine_diff_density_rms         0.093


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/hexane'
