# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 2019745'
loop_
_audit_author_name
_audit_author_address
'Khai-Nghi Truong'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2020-09-10 deposited with the CCDC.	2021-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        1a
_chemical_name_common            AD14
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H24 Au P'
_chemical_formula_sum            'C32 H24 Au P'
_chemical_formula_weight         636.45

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'
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'

_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                   13.4768(5)
_cell_length_b                   11.7786(4)
_cell_length_c                   15.6067(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.209(2)
_cell_angle_gamma                90
_cell_volume                     2411.83(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    4123
_cell_measurement_theta_min      0.407
_cell_measurement_theta_max      28.700

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_F_000             1240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    6.185
_shelx_estimated_absorpt_T_min   0.318
_shelx_estimated_absorpt_T_max   0.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5693
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9489
_diffrn_reflns_av_unetI/netI     0.0960
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.188
_diffrn_reflns_theta_max         25.246
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             4327
_reflns_number_gt                3040
_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       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_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)+(0.0019P)²+3.4090P] 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         4327
_refine_ls_number_parameters     307
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.0832
_refine_ls_wR_factor_gt          0.0739
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.002
_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 0.75964(2) 0.34783(2) 0.56179(2) 0.02764(11) Uani 1 1 d . . . . .
P1 P 0.74261(14) 0.21017(16) 0.66158(13) 0.0237(5) Uani 1 1 d . . . . .
C1 C 0.8322(5) 0.2140(6) 0.7684(5) 0.0220(17) Uani 1 1 d . . . . .
C2 C 0.8226(6) 0.1405(7) 0.8367(6) 0.039(2) Uani 1 1 d . . . . .
H2 H 0.766645 0.089550 0.829065 0.046 Uiso 1 1 calc R U . . .
C3 C 0.8951(6) 0.1425(7) 0.9152(5) 0.038(2) Uani 1 1 d . . . . .
H3 H 0.890226 0.091511 0.961199 0.045 Uiso 1 1 calc R U . . .
C4 C 0.9747(6) 0.2188(7) 0.9264(5) 0.038(2) Uani 1 1 d . . . . .
H4 H 1.023477 0.221243 0.980952 0.045 Uiso 1 1 calc R U . . .
C5 C 0.9846(6) 0.2907(7) 0.8605(5) 0.038(2) Uani 1 1 d . . . . .
H5 H 1.040168 0.342311 0.869013 0.045 Uiso 1 1 calc R U . . .
C6 C 0.9135(6) 0.2882(6) 0.7816(5) 0.0281(18) Uani 1 1 d . . . . .
H6 H 0.920627 0.338228 0.735592 0.034 Uiso 1 1 calc R U . . .
C7 C 0.7597(6) 0.0698(6) 0.6176(5) 0.0262(18) Uani 1 1 d . . . . .
C8 C 0.6838(6) 0.0280(6) 0.5496(5) 0.0316(19) Uani 1 1 d . . . . .
H8 H 0.623531 0.071133 0.528741 0.038 Uiso 1 1 calc R U . . .
C9 C 0.6948(7) -0.0758(7) 0.5119(5) 0.038(2) Uani 1 1 d . . . . .
H9 H 0.642282 -0.103804 0.465388 0.045 Uiso 1 1 calc R U . . .
C10 C 0.7819(7) -0.1391(7) 0.5417(5) 0.042(2) Uani 1 1 d . . . . .
H10 H 0.789414 -0.210914 0.516232 0.050 Uiso 1 1 calc R U . . .
C11 C 0.8581(7) -0.0971(7) 0.6086(6) 0.042(2) Uani 1 1 d . . . . .
H11 H 0.918326 -0.140481 0.628822 0.051 Uiso 1 1 calc R U . . .
C12 C 0.8483(6) 0.0072(6) 0.6470(6) 0.038(2) Uani 1 1 d . . . . .
H12 H 0.901480 0.035459 0.692788 0.046 Uiso 1 1 calc R U . . .
C13 C 0.6146(6) 0.2033(6) 0.6808(4) 0.0236(17) Uani 1 1 d . . . . .
C14 C 0.5753(6) 0.1033(7) 0.7069(5) 0.035(2) Uani 1 1 d . . . . .
H14 H 0.616376 0.036913 0.716717 0.042 Uiso 1 1 calc R U . . .
C15 C 0.4753(7) 0.0999(8) 0.7188(6) 0.044(2) Uani 1 1 d . . . . .
H15 H 0.448751 0.031625 0.737047 0.053 Uiso 1 1 calc R U . . .
C16 C 0.4162(7) 0.1956(9) 0.7041(6) 0.046(2) Uani 1 1 d . . . . .
H16 H 0.348643 0.194021 0.712551 0.055 Uiso 1 1 calc R U . . .
C17 C 0.4541(7) 0.2922(9) 0.6775(6) 0.053(3) Uani 1 1 d . . . . .
H17 H 0.411441 0.357199 0.665354 0.063 Uiso 1 1 calc R U . . .
C18 C 0.5543(6) 0.2991(7) 0.6673(5) 0.037(2) Uani 1 1 d . . . . .
H18 H 0.580434 0.368808 0.651214 0.044 Uiso 1 1 calc R U . . .
C19 C 0.7685(5) 0.4547(6) 0.4596(5) 0.0234(18) Uani 1 1 d . . . . .
C20 C 0.8433(6) 0.5439(6) 0.4644(5) 0.0272(18) Uani 1 1 d . . . . .
C21 C 0.9087(5) 0.5720(6) 0.5450(5) 0.0238(17) Uani 1 1 d . . . . .
H21 H 0.901815 0.533183 0.596628 0.029 Uiso 1 1 calc R U . . .
C22 C 0.9823(6) 0.6538(7) 0.5516(5) 0.0316(18) Uani 1 1 d . . . . .
H22 H 1.026445 0.670360 0.606980 0.038 Uiso 1 1 calc R U . . .
C23 C 0.9920(6) 0.7132(6) 0.4757(6) 0.032(2) Uani 1 1 d . . . . .
H23 H 1.042826 0.769980 0.479565 0.038 Uiso 1 1 calc R U . . .
C24 C 0.9287(6) 0.6892(6) 0.3972(6) 0.032(2) Uani 1 1 d . . . . .
H24 H 0.936705 0.729737 0.346566 0.038 Uiso 1 1 calc R U . . .
C25 C 0.8520(6) 0.6070(6) 0.3875(5) 0.0270(18) Uani 1 1 d . . . . .
C26 C 0.7838(6) 0.5795(6) 0.3032(5) 0.0255(18) Uani 1 1 d . . . . .
C27 C 0.7841(6) 0.6416(7) 0.2253(5) 0.0343(19) Uani 1 1 d . . . . .
H27 H 0.830971 0.702401 0.227377 0.041 Uiso 1 1 calc R U . . .
C28 C 0.7179(7) 0.6154(7) 0.1472(6) 0.047(2) Uani 1 1 d . . . . .
H28 H 0.719778 0.657308 0.095650 0.056 Uiso 1 1 calc R U . . .
C29 C 0.6475(7) 0.5269(7) 0.1432(6) 0.047(2) Uani 1 1 d . . . . .
H29 H 0.600674 0.509214 0.089527 0.057 Uiso 1 1 calc R U . . .
C30 C 0.6475(6) 0.4661(7) 0.2187(6) 0.036(2) Uani 1 1 d . . . . .
H30 H 0.601371 0.404345 0.215553 0.044 Uiso 1 1 calc R U . . .
C31 C 0.7129(6) 0.4919(6) 0.2998(5) 0.0299(19) Uani 1 1 d . . . . .
C32 C 0.7090(6) 0.4315(6) 0.3791(5) 0.0298(19) Uani 1 1 d . . . . .
H32 H 0.661332 0.371172 0.374678 0.036 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 C19 2.057(7) . ?
Au1 P1 2.2958(19) . ?
P1 C13 1.819(7) . ?
P1 C1 1.822(8) . ?
P1 C7 1.824(7) . ?
C1 C6 1.381(9) . ?
C1 C2 1.402(10) . ?
C2 C3 1.381(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.361(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.377(10) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.386(10) . ?
C7 C12 1.389(10) . ?
C8 C9 1.379(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.378(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(10) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.378(10) . ?
C13 C14 1.390(10) . ?
C14 C15 1.402(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.368(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.351(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.398(11) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C32 1.355(10) . ?
C19 C20 1.445(10) . ?
C20 C21 1.401(10) . ?
C20 C25 1.440(10) . ?
C21 C22 1.370(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.407(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.354(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.399(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.459(10) . ?
C26 C31 1.398(10) . ?
C26 C27 1.419(10) . ?
C27 C28 1.372(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.401(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.379(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.401(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.439(10) . ?
C32 H32 0.9500 . ?

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
C19 Au1 P1 172.3(2) . . ?
C13 P1 C1 107.7(3) . . ?
C13 P1 C7 103.2(3) . . ?
C1 P1 C7 104.6(3) . . ?
C13 P1 Au1 112.9(2) . . ?
C1 P1 Au1 117.1(2) . . ?
C7 P1 Au1 110.1(2) . . ?
C6 C1 C2 119.1(7) . . ?
C6 C1 P1 119.3(5) . . ?
C2 C1 P1 121.6(5) . . ?
C3 C2 C1 119.6(7) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C4 C3 C2 119.7(7) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C5 C4 C3 121.1(8) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 119.6(7) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C1 120.8(7) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
C8 C7 C12 119.5(7) . . ?
C8 C7 P1 118.4(5) . . ?
C12 C7 P1 122.0(6) . . ?
C9 C8 C7 120.6(7) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C10 C9 C8 120.1(8) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 119.4(8) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 121.1(8) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C7 119.2(8) . . ?
C11 C12 H12 120.4 . . ?
C7 C12 H12 120.4 . . ?
C18 C13 C14 119.2(7) . . ?
C18 C13 P1 119.1(6) . . ?
C14 C13 P1 121.7(6) . . ?
C13 C14 C15 120.3(8) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 119.6(8) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C17 C16 C15 120.0(8) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 121.8(9) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C13 C18 C17 119.1(8) . . ?
C13 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C32 C19 C20 117.0(7) . . ?
C32 C19 Au1 117.9(5) . . ?
C20 C19 Au1 124.6(5) . . ?
C21 C20 C25 118.1(7) . . ?
C21 C20 C19 120.5(7) . . ?
C25 C20 C19 121.4(7) . . ?
C22 C21 C20 122.1(7) . . ?
C22 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
C21 C22 C23 119.3(7) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C24 C23 C22 119.9(7) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 122.6(7) . . ?
C23 C24 H24 118.7 . . ?
C25 C24 H24 118.7 . . ?
C24 C25 C20 117.8(7) . . ?
C24 C25 C26 123.3(7) . . ?
C20 C25 C26 118.9(7) . . ?
C31 C26 C27 118.9(8) . . ?
C31 C26 C25 118.8(7) . . ?
C27 C26 C25 122.2(7) . . ?
C28 C27 C26 121.0(8) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 120.3(8) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 118.8(8) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C29 C30 C31 122.3(8) . . ?
C29 C30 H30 118.8 . . ?
C31 C30 H30 118.8 . . ?
C26 C31 C30 118.6(7) . . ?
C26 C31 C32 119.4(7) . . ?
C30 C31 C32 122.0(7) . . ?
C19 C32 C31 124.5(7) . . ?
C19 C32 H32 117.7 . . ?
C31 C32 H32 117.7 . . ?

_refine_diff_density_max         0.924
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.168

####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 2031247'
loop_
_audit_author_name
_audit_author_address
'Kari Rissanen'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2021-01-08 deposited with the CCDC.	2021-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        2b
_chemical_name_common            BOR-dppm-F
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H60 Au4 P4'
_chemical_formula_sum            'C78 H60 Au4 P4'
_chemical_formula_weight         1909.00

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'
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'

_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                   12.0049(3)
_cell_length_b                   16.5845(5)
_cell_length_c                   18.2031(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.556(2)
_cell_angle_gamma                90
_cell_volume                     3550.69(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    8005
_cell_measurement_theta_min      0.407
_cell_measurement_theta_max      28.700

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_F_000             1808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    8.369
_shelx_estimated_absorpt_T_min   0.260
_shelx_estimated_absorpt_T_max   0.299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5175
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18843
_diffrn_reflns_av_unetI/netI     0.1323
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.873
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6436
_reflns_number_gt                4087
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_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)+(0.0452P)²] 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         6436
_refine_ls_number_parameters     376
_refine_ls_number_restraints     118
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0627
_refine_ls_wR_factor_ref         0.1367
_refine_ls_wR_factor_gt          0.1233
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.008
_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 0.64593(4) 0.60053(3) 0.63678(3) 0.02852(17) Uani 1 1 d . . . . .
Au2 Au 0.60265(4) 0.50012(3) 0.46548(3) 0.02400(16) Uani 1 1 d . . . . .
P1 P 0.4041(3) 0.6391(2) 0.5450(2) 0.0238(8) Uani 1 1 d . . . . .
P2 P 0.6088(3) 0.63924(19) 0.4729(2) 0.0238(8) Uani 1 1 d . . . . .
C1 C 0.3081(9) 0.6909(7) 0.4709(7) 0.023(3) Uani 1 1 d . . . . .
C2 C 0.2494(11) 0.6530(8) 0.4095(9) 0.041(4) Uani 1 1 d . . . . .
H2 H 0.256003 0.596121 0.406202 0.050 Uiso 1 1 calc R U . . .
C3 C 0.1791(11) 0.6941(9) 0.3502(9) 0.051(4) Uani 1 1 d . . . . .
H3 H 0.137388 0.666410 0.307779 0.061 Uiso 1 1 calc R U . . .
C4 C 0.1738(11) 0.7786(8) 0.3573(8) 0.039(4) Uani 1 1 d . . . . .
H4 H 0.129724 0.809035 0.317689 0.047 Uiso 1 1 calc R U . . .
C5 C 0.2298(12) 0.8171(9) 0.4188(9) 0.048(4) Uani 1 1 d . . . . .
H5 H 0.223095 0.874014 0.422258 0.058 Uiso 1 1 calc R U . . .
C6 C 0.2949(10) 0.7765(8) 0.4752(8) 0.037(4) Uani 1 1 d . . . . .
H6 H 0.332575 0.804757 0.518478 0.044 Uiso 1 1 calc R U . . .
C7 C 0.3590(10) 0.6765(7) 0.6287(7) 0.024(3) Uani 1 1 d . . . . .
C8 C 0.2491(11) 0.6600(9) 0.6347(9) 0.046(4) Uani 1 1 d . . . . .
H8 H 0.202585 0.628048 0.597338 0.055 Uiso 1 1 calc R U . . .
C9 C 0.2045(13) 0.6892(10) 0.6944(9) 0.055(3) Uani 1 1 d . . . . .
H9 H 0.128126 0.678093 0.698006 0.066 Uiso 1 1 calc R U . . .
C10 C 0.2730(12) 0.7337(10) 0.7471(9) 0.055(3) Uani 1 1 d . . . . .
H10 H 0.243926 0.753584 0.788464 0.066 Uiso 1 1 calc R U . . .
C11 C 0.3811(12) 0.7508(9) 0.7428(9) 0.046(4) Uani 1 1 d . . . . .
H11 H 0.425873 0.784347 0.779572 0.056 Uiso 1 1 calc R U . . .
C12 C 0.4266(11) 0.7201(8) 0.6858(8) 0.031(3) Uani 1 1 d . . . . .
H12 H 0.504671 0.728527 0.685304 0.038 Uiso 1 1 calc R U . . .
C13 C 0.5479(9) 0.6730(7) 0.5511(7) 0.0225(17) Uani 1 1 d . . . . .
H13 H 0.557631 0.732178 0.561074 0.027 Uiso 1 1 calc R U . . .
C14 C 0.5426(9) 0.6882(7) 0.3857(8) 0.026(3) Uani 1 1 d . . . . .
C15 C 0.5524(12) 0.7709(8) 0.3797(8) 0.040(4) Uani 1 1 d . . . . .
H15 H 0.598145 0.800719 0.419120 0.048 Uiso 1 1 calc R U . . .
C16 C 0.4949(12) 0.8106(9) 0.3154(9) 0.045(4) Uani 1 1 d . . . . .
H16 H 0.503494 0.867216 0.311132 0.054 Uiso 1 1 calc R U . . .
C17 C 0.4269(12) 0.7695(8) 0.2589(9) 0.043(4) Uani 1 1 d . . . . .
H17 H 0.386185 0.796933 0.216040 0.051 Uiso 1 1 calc R U . . .
C18 C 0.4183(13) 0.6841(10) 0.2659(10) 0.062(5) Uani 1 1 d . . . . .
H18 H 0.375448 0.652948 0.226291 0.075 Uiso 1 1 calc R U . . .
C19 C 0.4732(12) 0.6478(9) 0.3309(9) 0.043(4) Uani 1 1 d . . . . .
H19 H 0.461691 0.591775 0.337335 0.052 Uiso 1 1 calc R U . . .
C20 C 0.7557(9) 0.6772(7) 0.4913(8) 0.023(3) Uani 1 1 d . . . . .
C21 C 0.8271(11) 0.6467(9) 0.4486(9) 0.041(4) Uani 1 1 d . . . . .
H21 H 0.801601 0.605124 0.413286 0.050 Uiso 1 1 calc R U . . .
C22 C 0.9371(12) 0.6764(9) 0.4569(10) 0.053(4) Uani 1 1 d . . . . .
H22 H 0.985315 0.655701 0.425825 0.064 Uiso 1 1 calc R U . . .
C23 C 0.9776(12) 0.7341(9) 0.5081(9) 0.048(4) Uani 1 1 d . . . . .
H23 H 1.051883 0.755295 0.511202 0.057 Uiso 1 1 calc R U . . .
C24 C 0.9092(11) 0.7619(9) 0.5560(9) 0.045(4) Uani 1 1 d . . . . .
H24 H 0.938136 0.798357 0.595473 0.055 Uiso 1 1 calc R U . . .
C25 C 0.7954(11) 0.7345(8) 0.5445(9) 0.037(4) Uani 1 1 d . . . . .
H25 H 0.745755 0.755999 0.574160 0.044 Uiso 1 1 calc R U . . .
C26 C 0.7500(10) 0.5335(7) 0.7207(8) 0.030(2) Uani 1 1 d D . . . .
C27 C 0.8644(12) 0.5158(8) 0.7110(10) 0.044(4) Uani 1 1 d . . . . .
C28 C 0.9044(11) 0.5350(7) 0.6448(8) 0.030(2) Uani 1 1 d . . . . .
H28 H 0.854909 0.561263 0.604640 0.036 Uiso 1 1 calc R U . . .
C29 C 1.0152(12) 0.5161(9) 0.6375(10) 0.054(4) Uani 1 1 d . . . . .
H29 H 1.040146 0.528296 0.592379 0.065 Uiso 1 1 calc R U . . .
C30 C 1.0878(12) 0.4797(9) 0.6962(10) 0.046(4) Uani 1 1 d . . . . .
H30 H 1.163403 0.468472 0.690917 0.055 Uiso 1 1 calc R U . . .
C31 C 1.0562(13) 0.4590(10) 0.7618(11) 0.060(5) Uani 1 1 d . . . . .
H31 H 1.107744 0.432622 0.800819 0.072 Uiso 1 1 calc R U . . .
C32 C 0.9454(12) 0.4778(8) 0.7697(10) 0.043(3) Uani 1 1 d . . . . .
C33 C 0.9055(12) 0.4589(8) 0.8399(10) 0.044(3) Uani 1 1 d . . . . .
C34 C 0.9837(15) 0.4263(10) 0.9018(11) 0.066(5) Uani 1 1 d . . . . .
H34 H 1.060451 0.415547 0.898853 0.079 Uiso 1 1 calc R U . . .
C35 C 0.9442(19) 0.4109(10) 0.9658(12) 0.080(7) Uani 1 1 d . . . . .
H35 H 0.992854 0.388232 1.008389 0.096 Uiso 1 1 calc R U . . .
C36 C 0.8230(17) 0.4303(9) 0.9678(12) 0.068(6) Uani 1 1 d . . . . .
H36 H 0.797336 0.420125 1.013042 0.082 Uiso 1 1 calc R U . . .
C37 C 0.7526(14) 0.4594(10) 0.9130(11) 0.054(5) Uani 1 1 d . . . . .
H37 H 0.676003 0.469580 0.916464 0.065 Uiso 1 1 calc R U . . .
C38 C 0.7922(12) 0.4762(8) 0.8460(9) 0.040(3) Uani 1 1 d . . . . .
C39 C 0.7176(12) 0.5152(7) 0.7809(8) 0.036(3) Uani 1 1 d D . . . .
H39 H 0.641423 0.527228 0.784474 0.043 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 C26 2.089(13) . ?
Au1 C13 2.128(12) . ?
Au1 P2 2.995(4) . ?
Au2 P2 2.312(3) . ?
Au2 P1 2.317(3) 3_666 ?
Au2 Au2 2.9823(10) 3_666 ?
P1 C13 1.797(11) . ?
P1 C1 1.806(12) . ?
P1 C7 1.825(13) . ?
P2 C13 1.814(13) . ?
P2 C14 1.818(13) . ?
P2 C20 1.839(11) . ?
C1 C2 1.352(17) . ?
C1 C6 1.432(17) . ?
C2 C3 1.405(18) . ?
C2 H2 0.9500 . ?
C3 C4 1.410(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.346(18) . ?
C4 H4 0.9500 . ?
C5 C6 1.341(17) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.374(17) . ?
C7 C12 1.387(17) . ?
C8 C9 1.391(19) . ?
C8 H8 0.9500 . ?
C9 C10 1.352(19) . ?
C9 H9 0.9500 . ?
C10 C11 1.346(19) . ?
C10 H10 0.9500 . ?
C11 C12 1.363(18) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13 1.0000 . ?
C14 C19 1.345(18) . ?
C14 C15 1.383(18) . ?
C15 C16 1.398(18) . ?
C15 H15 0.9500 . ?
C16 C17 1.361(19) . ?
C16 H16 0.9500 . ?
C17 C18 1.43(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.372(19) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.365(18) . ?
C20 C25 1.372(17) . ?
C21 C22 1.389(18) . ?
C21 H21 0.9500 . ?
C22 C23 1.36(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.39(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.415(18) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C39 1.272(14) . ?
C26 C27 1.449(18) . ?
C27 C28 1.42(2) . ?
C27 C32 1.44(2) . ?
C28 C29 1.399(18) . ?
C28 H28 0.9500 . ?
C29 C30 1.38(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.37(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.40(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.49(2) . ?
C33 C38 1.42(2) . ?
C33 C34 1.42(2) . ?
C34 C35 1.37(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.50(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.27(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.42(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.483(19) . ?
C39 H39 0.9500 . ?

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
C26 Au1 C13 176.8(5) . . ?
C26 Au1 P2 142.2(4) . . ?
C13 Au1 P2 36.8(3) . . ?
P2 Au2 P1 178.67(13) . 3_666 ?
P2 Au2 Au2 89.78(9) . 3_666 ?
P1 Au2 Au2 90.86(9) 3_666 3_666 ?
C13 P1 C1 111.0(6) . . ?
C13 P1 C7 106.5(6) . . ?
C1 P1 C7 102.1(6) . . ?
C13 P1 Au2 109.5(4) . 3_666 ?
C1 P1 Au2 114.0(4) . 3_666 ?
C7 P1 Au2 113.4(4) . 3_666 ?
C13 P2 C14 111.9(6) . . ?
C13 P2 C20 105.9(6) . . ?
C14 P2 C20 104.0(6) . . ?
C13 P2 Au2 109.9(4) . . ?
C14 P2 Au2 113.0(4) . . ?
C20 P2 Au2 111.8(4) . . ?
C14 P2 Au1 156.5(4) . . ?
C20 P2 Au1 86.9(4) . . ?
Au2 P2 Au1 80.86(10) . . ?
C2 C1 C6 117.4(12) . . ?
C2 C1 P1 123.1(9) . . ?
C6 C1 P1 119.5(9) . . ?
C1 C2 C3 122.9(13) . . ?
C1 C2 H2 118.5 . . ?
C3 C2 H2 118.5 . . ?
C2 C3 C4 116.2(14) . . ?
C2 C3 H3 121.9 . . ?
C4 C3 H3 121.9 . . ?
C5 C4 C3 121.6(13) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C6 C5 C4 121.0(14) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C1 120.7(13) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
C8 C7 C12 118.1(13) . . ?
C8 C7 P1 116.7(10) . . ?
C12 C7 P1 125.2(9) . . ?
C7 C8 C9 121.3(14) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C10 C9 C8 118.0(14) . . ?
C10 C9 H9 121.0 . . ?
C8 C9 H9 121.0 . . ?
C11 C10 C9 122.0(15) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C10 C11 C12 120.2(14) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 120.1(12) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
P1 C13 P2 112.8(7) . . ?
P1 C13 Au1 104.6(6) . . ?
P2 C13 Au1 98.6(5) . . ?
P1 C13 H13 113.2 . . ?
P2 C13 H13 113.2 . . ?
Au1 C13 H13 113.2 . . ?
C19 C14 C15 119.0(13) . . ?
C19 C14 P2 121.5(10) . . ?
C15 C14 P2 118.9(11) . . ?
C14 C15 C16 119.8(14) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 121.2(14) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 118.2(14) . . ?
C16 C17 H17 120.9 . . ?
C18 C17 H17 120.9 . . ?
C19 C18 C17 118.7(14) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C14 C19 C18 122.7(13) . . ?
C14 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
C21 C20 C25 119.4(12) . . ?
C21 C20 P2 117.2(10) . . ?
C25 C20 P2 123.4(10) . . ?
C20 C21 C22 119.9(15) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 121.8(16) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C22 C23 C24 119.3(14) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C23 C24 C25 118.3(15) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 H24 120.8 . . ?
C20 C25 C24 121.0(15) . . ?
C20 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C39 C26 C27 121.2(14) . . ?
C39 C26 Au1 121.0(11) . . ?
C27 C26 Au1 117.5(11) . . ?
C28 C27 C32 115.8(13) . . ?
C28 C27 C26 123.2(14) . . ?
C32 C27 C26 121.0(15) . . ?
C29 C28 C27 121.3(14) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C30 C29 C28 119.4(16) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C31 C30 C29 123.0(15) . . ?
C31 C30 H30 118.5 . . ?
C29 C30 H30 118.5 . . ?
C30 C31 C32 118.0(16) . . ?
C30 C31 H31 121.0 . . ?
C32 C31 H31 121.0 . . ?
C31 C32 C27 122.4(17) . . ?
C31 C32 C33 121.2(15) . . ?
C27 C32 C33 116.4(14) . . ?
C38 C33 C34 120.5(17) . . ?
C38 C33 C32 120.3(14) . . ?
C34 C33 C32 119.1(15) . . ?
C35 C34 C33 117.3(18) . . ?
C35 C34 H34 121.3 . . ?
C33 C34 H34 121.3 . . ?
C34 C35 C36 119.1(18) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
C37 C36 C35 124(2) . . ?
C37 C36 H36 118.0 . . ?
C35 C36 H36 118.0 . . ?
C36 C37 C38 117.8(18) . . ?
C36 C37 H37 121.1 . . ?
C38 C37 H37 121.1 . . ?
C33 C38 C37 121.2(15) . . ?
C33 C38 C39 117.5(16) . . ?
C37 C38 C39 121.2(14) . . ?
C26 C39 C38 123.5(14) . . ?
C26 C39 H39 118.2 . . ?
C38 C39 H39 118.2 . . ?

_refine_diff_density_max         1.592
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.257



####################################################################### 
# 
# 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_2c
_database_code_depnum_ccdc_archive 'CCDC 2031248'
loop_
_audit_author_name
_audit_author_address
'Kari Rissanen'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2021-01-08 deposited with the CCDC.	2021-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        2c
_chemical_name_common            BOR-dppb
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H46 Au2 P2'
_chemical_formula_sum            'C56 H46 Au2 P2'
_chemical_formula_weight         1174.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   17.3899(11)
_cell_length_b                   13.7705(5)
_cell_length_c                   18.9026(13)
_cell_angle_alpha                90
_cell_angle_beta                 91.130(2)
_cell_angle_gamma                90
_cell_volume                     4525.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9778
_cell_measurement_theta_min      0.407
_cell_measurement_theta_max      28.700

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_F_000             2280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    6.584
_shelx_estimated_absorpt_T_min   0.368
_shelx_estimated_absorpt_T_max   0.401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5695
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21703
_diffrn_reflns_av_unetI/netI     0.1928
_diffrn_reflns_av_R_equivalents  0.1013
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.576
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8192
_reflns_number_gt                4088
_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       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_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)+(0.0035P)²] 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         8192
_refine_ls_number_parameters     529
_refine_ls_number_restraints     152
_refine_ls_R_factor_all          0.1617
_refine_ls_R_factor_gt           0.0721
_refine_ls_wR_factor_ref         0.1331
_refine_ls_wR_factor_gt          0.1148
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.992
_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 0.13119(3) 0.76583(3) 0.58816(3) 0.03277(19) Uani 1 1 d . . . . .
P1 P 0.0106(2) 0.7442(2) 0.5401(2) 0.0320(9) Uani 1 1 d . . . . .
C1 C -0.0245(8) 0.8392(8) 0.4811(9) 0.030(4) Uani 1 1 d . . . . .
C2 C 0.0045(9) 0.8513(9) 0.4147(10) 0.048(5) Uani 1 1 d . . . . .
H2 H 0.042051 0.805943 0.399829 0.058 Uiso 1 1 calc R U . . .
C3 C -0.0157(9) 0.9217(9) 0.3689(9) 0.045(5) Uani 1 1 d . . . . .
H3 H 0.007900 0.927785 0.324175 0.054 Uiso 1 1 calc R U . . .
C4 C -0.0723(10) 0.9848(10) 0.3900(11) 0.054(5) Uani 1 1 d . . . . .
H4 H -0.091705 1.032410 0.357975 0.065 Uiso 1 1 calc R U . . .
C5 C -0.1005(9) 0.9794(9) 0.4563(10) 0.044(4) Uani 1 1 d . . . . .
H5 H -0.137432 1.025796 0.470767 0.053 Uiso 1 1 calc R U . . .
C6 C -0.0774(8) 0.9096(9) 0.5023(9) 0.040(4) Uani 1 1 d . . . . .
H6 H -0.097077 0.908244 0.548886 0.048 Uiso 1 1 calc R U . . .
C7 C -0.0613(9) 0.7277(8) 0.6068(8) 0.031(4) Uani 1 1 d . . . . .
C8 C -0.1376(9) 0.7093(9) 0.5914(10) 0.048(5) Uani 1 1 d . . . . .
H8 H -0.154013 0.708746 0.543168 0.058 Uiso 1 1 calc R U . . .
C9 C -0.1901(10) 0.6920(10) 0.6413(11) 0.051(5) Uani 1 1 d . . . . .
H9 H -0.242396 0.680688 0.628361 0.062 Uiso 1 1 calc R U . . .
C10 C -0.1670(11) 0.6910(10) 0.7109(11) 0.064(6) Uani 1 1 d . . . . .
H10 H -0.203014 0.678714 0.746927 0.077 Uiso 1 1 calc R U . . .
C11 C -0.0895(11) 0.7083(11) 0.7284(11) 0.067(6) Uani 1 1 d . . . . .
H11 H -0.072746 0.707434 0.776507 0.081 Uiso 1 1 calc R U . . .
C12 C -0.0380(10) 0.7264(10) 0.6765(10) 0.051(5) Uani 1 1 d . . . . .
H12 H 0.014386 0.738137 0.688745 0.061 Uiso 1 1 calc R U . . .
C13 C -0.0001(9) 0.6382(7) 0.4839(8) 0.038(5) Uani 1 1 d . . . . .
H13A H -0.051403 0.639854 0.460370 0.046 Uiso 1 1 calc R U . . .
H13B H 0.039094 0.640631 0.446662 0.046 Uiso 1 1 calc R U . . .
C14 C 0.0085(9) 0.5448(8) 0.5242(9) 0.049(5) Uani 1 1 d . . . . .
H14A H -0.027433 0.544604 0.564156 0.059 Uiso 1 1 calc R U . . .
H14B H 0.061484 0.539881 0.543896 0.059 Uiso 1 1 calc R U . . .
C15 C 0.2370(7) 0.7904(8) 0.6370(7) 0.024(3) Uani 1 1 d . . . . .
C16 C 0.2913(9) 0.7121(9) 0.6532(9) 0.044(4) Uani 1 1 d . . . . .
C17 C 0.2743(10) 0.6168(9) 0.6342(9) 0.052(5) Uani 1 1 d . . . . .
H17 H 0.227135 0.604187 0.609724 0.063 Uiso 1 1 calc R U . . .
C18 C 0.3221(10) 0.5407(9) 0.6490(10) 0.053(5) Uani 1 1 d . . . . .
H18 H 0.305621 0.475368 0.642941 0.064 Uiso 1 1 calc R U . . .
C19 C 0.3960(9) 0.5630(9) 0.6735(9) 0.045(4) Uani 1 1 d . . . . .
H19 H 0.434061 0.513445 0.673851 0.054 Uiso 1 1 calc R U . . .
C20 C 0.4158(10) 0.6536(9) 0.6969(9) 0.052(5) Uani 1 1 d . . . . .
H20 H 0.464241 0.664221 0.719783 0.062 Uiso 1 1 calc R U . . .
C21 C 0.3638(8) 0.7316(9) 0.6870(8) 0.040(4) Uani 1 1 d . . . . .
C22 C 0.3815(10) 0.8319(10) 0.7135(9) 0.045(4) Uani 1 1 d . . . . .
C23 C 0.4448(10) 0.8533(11) 0.7549(10) 0.066(6) Uani 1 1 d . . . . .
H23 H 0.479567 0.803592 0.769425 0.079 Uiso 1 1 calc R U . . .
C24 C 0.4571(10) 0.9491(10) 0.7753(10) 0.063(5) Uani 1 1 d . . . . .
H24 H 0.502496 0.964995 0.801596 0.076 Uiso 1 1 calc R U . . .
C25 C 0.4044(10) 1.0231(11) 0.7579(10) 0.061(5) Uani 1 1 d . . . . .
H25 H 0.413294 1.087588 0.773908 0.073 Uiso 1 1 calc R U . . .
C26 C 0.3401(11) 1.0017(9) 0.7179(9) 0.054(5) Uani 1 1 d . . . . .
H26 H 0.305557 1.052263 0.704781 0.064 Uiso 1 1 calc R U . . .
C27 C 0.3244(10) 0.9051(10) 0.6958(10) 0.054(5) Uani 1 1 d . . . . .
C28 C 0.2560(10) 0.8803(9) 0.6574(10) 0.055(5) Uani 1 1 d . . . . .
H28 H 0.221283 0.931313 0.645409 0.066 Uiso 1 1 calc R U . . .
Au2 Au 0.58283(3) 0.75077(3) 0.61337(3) 0.03163(18) Uani 1 1 d . . . . .
P2 P 0.5355(2) 0.7478(2) 0.4999(2) 0.0313(9) Uani 1 1 d . . . . .
C29 C 0.6104(8) 0.7413(8) 0.4347(8) 0.035(3) Uani 1 1 d . . . . .
C30 C 0.6836(9) 0.7720(9) 0.4516(8) 0.041(4) Uani 1 1 d . . . . .
H30 H 0.694776 0.793182 0.498498 0.049 Uiso 1 1 calc R U . . .
C31 C 0.7421(10) 0.7731(10) 0.4024(10) 0.054(5) Uani 1 1 d . . . . .
H31 H 0.792435 0.794668 0.414851 0.065 Uiso 1 1 calc R U . . .
C32 C 0.7236(11) 0.7411(10) 0.3335(10) 0.054(5) Uani 1 1 d . . . . .
H32 H 0.762596 0.737861 0.299116 0.065 Uiso 1 1 calc R U . . .
C33 C 0.6503(11) 0.7148(9) 0.3156(10) 0.056(5) Uani 1 1 d . . . . .
H33 H 0.638607 0.695412 0.268388 0.068 Uiso 1 1 calc R U . . .
C34 C 0.5938(9) 0.7159(9) 0.3638(9) 0.039(4) Uani 1 1 d . . . . .
H34 H 0.542713 0.699356 0.349798 0.047 Uiso 1 1 calc R U . . .
C35 C 0.4729(8) 0.8452(8) 0.4733(9) 0.030(4) Uani 1 1 d . . . . .
C36 C 0.4884(9) 0.9091(9) 0.4163(8) 0.040(4) Uani 1 1 d . . . . .
H36 H 0.532747 0.900538 0.388514 0.048 Uiso 1 1 calc R U . . .
C37 C 0.4376(9) 0.9839(8) 0.4023(8) 0.033(4) Uani 1 1 d . . . . .
H37 H 0.446944 1.025618 0.363353 0.040 Uiso 1 1 calc R U . . .
C38 C 0.3749(9) 1.0000(9) 0.4420(10) 0.047(5) Uani 1 1 d . . . . .
H38 H 0.342022 1.053180 0.430910 0.057 Uiso 1 1 calc R U . . .
C39 C 0.3583(9) 0.9415(8) 0.4971(9) 0.042(5) Uani 1 1 d . . . . .
H39 H 0.314033 0.952354 0.524676 0.050 Uiso 1 1 calc R U . . .
C40 C 0.4088(8) 0.8642(9) 0.5124(8) 0.036(4) Uani 1 1 d . . . . .
H40 H 0.398112 0.823314 0.551440 0.044 Uiso 1 1 calc R U . . .
C41 C 0.4778(8) 0.6373(7) 0.4870(9) 0.036(4) Uani 1 1 d . . . . .
H41A H 0.432305 0.640157 0.517652 0.043 Uiso 1 1 calc R U . . .
H41B H 0.459148 0.634153 0.437224 0.043 Uiso 1 1 calc R U . . .
C42 C 0.5242(9) 0.5455(7) 0.5045(8) 0.035(4) Uani 1 1 d . . . . .
H42A H 0.568962 0.541719 0.473039 0.042 Uiso 1 1 calc R U . . .
H42B H 0.543904 0.549307 0.553922 0.042 Uiso 1 1 calc R U . . .
C43 C 0.6272(7) 0.7518(9) 0.7189(7) 0.036(2) Uani 1 1 d D . . . .
C44 C 0.6420(9) 0.6560(9) 0.7511(9) 0.042(4) Uani 1 1 d . . . . .
C45 C 0.6279(8) 0.5657(9) 0.7177(9) 0.036(2) Uani 1 1 d . . . . .
H45 H 0.606794 0.566921 0.670919 0.043 Uiso 1 1 calc R U . . .
C46 C 0.6421(10) 0.4771(11) 0.7471(10) 0.063(5) Uani 1 1 d . . . . .
H46 H 0.629121 0.418220 0.723542 0.076 Uiso 1 1 calc R U . . .
C47 C 0.6780(10) 0.4789(11) 0.8162(10) 0.058(4) Uani 1 1 d . . . . .
H47 H 0.692321 0.419108 0.837826 0.070 Uiso 1 1 calc R U . . .
C48 C 0.6911(9) 0.5566(10) 0.8490(10) 0.058(4) Uani 1 1 d . . . . .
H48 H 0.712552 0.552851 0.895515 0.070 Uiso 1 1 calc R U . . .
C49 C 0.6748(9) 0.6529(9) 0.8191(9) 0.042(4) Uani 1 1 d D . . . .
C50 C 0.6959(8) 0.7470(11) 0.8548(8) 0.048(4) Uani 1 1 d D . . . .
C51 C 0.7294(9) 0.7550(12) 0.9213(9) 0.061(5) Uani 1 1 d . . . . .
H51 H 0.740497 0.697465 0.947286 0.073 Uiso 1 1 calc R U . . .
C52 C 0.7466(11) 0.8394(13) 0.9499(10) 0.078(6) Uani 1 1 d . . . . .
H52 H 0.774285 0.840235 0.993786 0.094 Uiso 1 1 calc R U . . .
C53 C 0.7263(11) 0.9275(13) 0.9191(10) 0.066(5) Uani 1 1 d . . . . .
H53 H 0.734467 0.987510 0.942855 0.079 Uiso 1 1 calc R U . . .
C54 C 0.6942(12) 0.9234(11) 0.8537(10) 0.073(7) Uani 1 1 d . . . . .
H54 H 0.682853 0.982032 0.829131 0.087 Uiso 1 1 calc R U . . .
C55 C 0.6771(10) 0.8321(10) 0.8204(10) 0.052(5) Uani 1 1 d . . . . .
C56 C 0.6458(9) 0.8297(10) 0.7501(9) 0.047(5) Uani 1 1 d D . . . .
H56 H 0.638701 0.889387 0.725610 0.057 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 C15 2.071(13) . ?
Au1 P1 2.288(4) . ?
P1 C7 1.807(15) . ?
P1 C13 1.812(12) . ?
P1 C1 1.816(14) . ?
C1 C2 1.37(2) . ?
C1 C6 1.401(18) . ?
C2 C3 1.34(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.38(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.36(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.352(19) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.370(19) . ?
C7 C8 1.376(18) . ?
C8 C9 1.35(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.37(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.40(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.36(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.501(17) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C14 1.56(2) 3_566 ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C28 1.336(16) . ?
C15 C16 1.461(18) . ?
C16 C17 1.390(17) . ?
C16 C21 1.427(19) . ?
C17 C18 1.363(18) . ?
C17 H17 0.9500 . ?
C18 C19 1.39(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.367(18) . ?
C19 H19 0.9500 . ?
C20 C21 1.414(17) . ?
C20 H20 0.9500 . ?
C21 C22 1.499(18) . ?
C22 C23 1.37(2) . ?
C22 C27 1.45(2) . ?
C23 C24 1.390(18) . ?
C23 H23 0.9500 . ?
C24 C25 1.41(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.37(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.420(18) . ?
C26 H26 0.9500 . ?
C27 C28 1.42(2) . ?
C28 H28 0.9500 . ?
Au2 C43 2.124(13) . ?
Au2 P2 2.282(4) . ?
P2 C35 1.794(14) . ?
P2 C29 1.813(15) . ?
P2 C41 1.838(11) . ?
C29 C30 1.374(19) . ?
C29 C34 1.409(19) . ?
C30 C31 1.391(19) . ?
C30 H30 0.9500 . ?
C31 C32 1.41(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.36(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.35(2) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C40 1.374(18) . ?
C35 C36 1.42(2) . ?
C36 C37 1.378(17) . ?
C36 H36 0.9500 . ?
C37 C38 1.354(19) . ?
C37 H37 0.9500 . ?
C38 C39 1.35(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.406(17) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.533(16) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C42 1.52(2) 3_666 ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C56 1.264(13) . ?
C43 C44 1.473(17) . ?
C44 C49 1.40(2) . ?
C44 C45 1.415(18) . ?
C45 C46 1.360(17) . ?
C45 H45 0.9500 . ?
C46 C47 1.44(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.26(2) . ?
C47 H47 0.9500 . ?
C48 C49 1.467(18) . ?
C48 H48 0.9500 . ?
C49 C50 1.504(14) . ?
C50 C55 1.376(19) . ?
C50 C51 1.38(2) . ?
C51 C52 1.31(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.39(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.35(2) . ?
C53 H53 0.9500 . ?
C54 C55 1.43(2) . ?
C54 H54 0.9500 . ?
C55 C56 1.43(2) . ?
C56 H56 0.9500 . ?

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
C15 Au1 P1 176.2(4) . . ?
C7 P1 C13 104.1(6) . . ?
C7 P1 C1 106.9(7) . . ?
C13 P1 C1 101.0(6) . . ?
C7 P1 Au1 112.4(5) . . ?
C13 P1 Au1 114.8(5) . . ?
C1 P1 Au1 116.3(5) . . ?
C2 C1 C6 115.7(14) . . ?
C2 C1 P1 121.6(11) . . ?
C6 C1 P1 122.5(13) . . ?
C3 C2 C1 125.6(14) . . ?
C3 C2 H2 117.2 . . ?
C1 C2 H2 117.2 . . ?
C2 C3 C4 116.6(17) . . ?
C2 C3 H3 121.7 . . ?
C4 C3 H3 121.7 . . ?
C5 C4 C3 120.4(16) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C6 C5 C4 121.7(16) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C1 119.7(17) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
C12 C7 C8 117.8(15) . . ?
C12 C7 P1 118.5(13) . . ?
C8 C7 P1 123.5(13) . . ?
C9 C8 C7 123.2(18) . . ?
C9 C8 H8 118.4 . . ?
C7 C8 H8 118.4 . . ?
C8 C9 C10 119.0(19) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C9 C10 C11 119.2(19) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C12 C11 C10 120(2) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C7 120.5(17) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
C14 C13 P1 112.7(10) . . ?
C14 C13 H13A 109.1 . . ?
P1 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
P1 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 C14 111.5(16) . 3_566 ?
C13 C14 H14A 109.3 . . ?
C14 C14 H14A 109.3 3_566 . ?
C13 C14 H14B 109.3 . . ?
C14 C14 H14B 109.3 3_566 . ?
H14A C14 H14B 108.0 . . ?
C28 C15 C16 118.0(13) . . ?
C28 C15 Au1 119.4(10) . . ?
C16 C15 Au1 122.5(9) . . ?
C17 C16 C21 118.3(13) . . ?
C17 C16 C15 120.6(14) . . ?
C21 C16 C15 121.1(12) . . ?
C18 C17 C16 123.2(16) . . ?
C18 C17 H17 118.4 . . ?
C16 C17 H17 118.4 . . ?
C17 C18 C19 117.0(14) . . ?
C17 C18 H18 121.5 . . ?
C19 C18 H18 121.5 . . ?
C20 C19 C18 122.3(14) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C19 C20 C21 119.6(16) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C16 118.3(13) . . ?
C20 C21 C22 121.9(14) . . ?
C16 C21 C22 119.8(12) . . ?
C23 C22 C27 121.4(14) . . ?
C23 C22 C21 123.2(14) . . ?
C27 C22 C21 115.3(14) . . ?
C22 C23 C24 118.7(16) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
C23 C24 C25 121.8(17) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C26 C25 C24 119.6(15) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 121.0(16) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C26 C27 C28 121.9(14) . . ?
C26 C27 C22 117.1(16) . . ?
C28 C27 C22 120.9(13) . . ?
C15 C28 C27 124.6(14) . . ?
C15 C28 H28 117.7 . . ?
C27 C28 H28 117.7 . . ?
C43 Au2 P2 179.3(4) . . ?
C35 P2 C29 106.7(7) . . ?
C35 P2 C41 104.7(6) . . ?
C29 P2 C41 105.5(7) . . ?
C35 P2 Au2 117.1(5) . . ?
C29 P2 Au2 112.9(5) . . ?
C41 P2 Au2 109.0(5) . . ?
C30 C29 C34 118.0(14) . . ?
C30 C29 P2 120.1(12) . . ?
C34 C29 P2 121.5(11) . . ?
C29 C30 C31 122.3(16) . . ?
C29 C30 H30 118.8 . . ?
C31 C30 H30 118.8 . . ?
C30 C31 C32 117.3(16) . . ?
C30 C31 H31 121.3 . . ?
C32 C31 H31 121.3 . . ?
C33 C32 C31 120.6(17) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 121.2(19) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C33 C34 C29 120.4(16) . . ?
C33 C34 H34 119.8 . . ?
C29 C34 H34 119.8 . . ?
C40 C35 C36 117.2(13) . . ?
C40 C35 P2 119.1(12) . . ?
C36 C35 P2 123.5(12) . . ?
C37 C36 C35 118.6(15) . . ?
C37 C36 H36 120.7 . . ?
C35 C36 H36 120.7 . . ?
C38 C37 C36 122.3(14) . . ?
C38 C37 H37 118.8 . . ?
C36 C37 H37 118.8 . . ?
C39 C38 C37 121.1(14) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C38 C39 C40 117.8(16) . . ?
C38 C39 H39 121.1 . . ?
C40 C39 H39 121.1 . . ?
C35 C40 C39 123.0(14) . . ?
C35 C40 H40 118.5 . . ?
C39 C40 H40 118.5 . . ?
C42 C41 P2 111.7(10) . . ?
C42 C41 H41A 109.3 . . ?
P2 C41 H41A 109.3 . . ?
C42 C41 H41B 109.3 . . ?
P2 C41 H41B 109.3 . . ?
H41A C41 H41B 107.9 . . ?
C42 C42 C41 111.6(15) 3_666 . ?
C42 C42 H42A 109.3 3_666 . ?
C41 C42 H42A 109.3 . . ?
C42 C42 H42B 109.3 3_666 . ?
C41 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
C56 C43 C44 121.8(14) . . ?
C56 C43 Au2 121.9(12) . . ?
C44 C43 Au2 116.1(10) . . ?
C49 C44 C45 116.6(12) . . ?
C49 C44 C43 118.2(13) . . ?
C45 C44 C43 125.1(15) . . ?
C46 C45 C44 125.2(16) . . ?
C46 C45 H45 117.4 . . ?
C44 C45 H45 117.4 . . ?
C45 C46 C47 115.4(16) . . ?
C45 C46 H46 122.3 . . ?
C47 C46 H46 122.3 . . ?
C48 C47 C46 122.3(16) . . ?
C48 C47 H47 118.8 . . ?
C46 C47 H47 118.8 . . ?
C47 C48 C49 123.2(19) . . ?
C47 C48 H48 118.4 . . ?
C49 C48 H48 118.4 . . ?
C44 C49 C48 117.1(13) . . ?
C44 C49 C50 118.6(13) . . ?
C48 C49 C50 124.2(15) . . ?
C55 C50 C51 117.1(15) . . ?
C55 C50 C49 117.9(14) . . ?
C51 C50 C49 124.9(16) . . ?
C52 C51 C50 122.3(17) . . ?
C52 C51 H51 118.9 . . ?
C50 C51 H51 118.9 . . ?
C51 C52 C53 123.0(19) . . ?
C51 C52 H52 118.5 . . ?
C53 C52 H52 118.5 . . ?
C54 C53 C52 116.5(17) . . ?
C54 C53 H53 121.7 . . ?
C52 C53 H53 121.7 . . ?
C53 C54 C55 121.2(16) . . ?
C53 C54 H54 119.4 . . ?
C55 C54 H54 119.4 . . ?
C50 C55 C54 119.6(17) . . ?
C50 C55 C56 120.2(14) . . ?
C54 C55 C56 120.1(14) . . ?
C43 C56 C55 123.0(14) . . ?
C43 C56 H56 118.5 . . ?
C55 C56 H56 118.5 . . ?

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
C7 P1 C1 C2 -161.5(13) . . . . ?
C13 P1 C1 C2 -53.0(14) . . . . ?
Au1 P1 C1 C2 72.0(14) . . . . ?
C7 P1 C1 C6 24.2(13) . . . . ?
C13 P1 C1 C6 132.7(12) . . . . ?
Au1 P1 C1 C6 -102.3(12) . . . . ?
C6 C1 C2 C3 -2(3) . . . . ?
P1 C1 C2 C3 -177.1(12) . . . . ?
C1 C2 C3 C4 -2(3) . . . . ?
C2 C3 C4 C5 5(2) . . . . ?
C3 C4 C5 C6 -4(3) . . . . ?
C4 C5 C6 C1 -2(2) . . . . ?
C2 C1 C6 C5 4(2) . . . . ?
P1 C1 C6 C5 179.0(11) . . . . ?
C13 P1 C7 C12 122.8(11) . . . . ?
C1 P1 C7 C12 -130.8(11) . . . . ?
Au1 P1 C7 C12 -2.0(11) . . . . ?
C13 P1 C7 C8 -52.4(12) . . . . ?
C1 P1 C7 C8 54.0(12) . . . . ?
Au1 P1 C7 C8 -177.2(10) . . . . ?
C12 C7 C8 C9 1(2) . . . . ?
P1 C7 C8 C9 176.4(11) . . . . ?
C7 C8 C9 C10 -1(2) . . . . ?
C8 C9 C10 C11 0(2) . . . . ?
C9 C10 C11 C12 0(2) . . . . ?
C10 C11 C12 C7 0(2) . . . . ?
C8 C7 C12 C11 -1(2) . . . . ?
P1 C7 C12 C11 -176.1(12) . . . . ?
C7 P1 C13 C14 -56.6(12) . . . . ?
C1 P1 C13 C14 -167.3(11) . . . . ?
Au1 P1 C13 C14 66.6(12) . . . . ?
P1 C13 C14 C14 174.7(14) . . . 3_566 ?
C28 C15 C16 C17 179.1(16) . . . . ?
Au1 C15 C16 C17 2(2) . . . . ?
C28 C15 C16 C21 -3(2) . . . . ?
Au1 C15 C16 C21 -179.9(12) . . . . ?
C21 C16 C17 C18 3(3) . . . . ?
C15 C16 C17 C18 -178.8(16) . . . . ?
C16 C17 C18 C19 -11(3) . . . . ?
C17 C18 C19 C20 14(3) . . . . ?
C18 C19 C20 C21 -9(3) . . . . ?
C19 C20 C21 C16 1(2) . . . . ?
C19 C20 C21 C22 178.2(15) . . . . ?
C17 C16 C21 C20 3(2) . . . . ?
C15 C16 C21 C20 -175.8(14) . . . . ?
C17 C16 C21 C22 -175.1(14) . . . . ?
C15 C16 C21 C22 7(2) . . . . ?
C20 C21 C22 C23 -7(3) . . . . ?
C16 C21 C22 C23 170.7(17) . . . . ?
C20 C21 C22 C27 176.7(15) . . . . ?
C16 C21 C22 C27 -6(2) . . . . ?
C27 C22 C23 C24 -5(3) . . . . ?
C21 C22 C23 C24 178.4(15) . . . . ?
C22 C23 C24 C25 4(3) . . . . ?
C23 C24 C25 C26 -2(3) . . . . ?
C24 C25 C26 C27 2(3) . . . . ?
C25 C26 C27 C28 176.6(19) . . . . ?
C25 C26 C27 C22 -4(3) . . . . ?
C23 C22 C27 C26 5(3) . . . . ?
C21 C22 C27 C26 -178.0(14) . . . . ?
C23 C22 C27 C28 -175.1(18) . . . . ?
C21 C22 C27 C28 1(2) . . . . ?
C16 C15 C28 C27 -2(3) . . . . ?
Au1 C15 C28 C27 175.3(15) . . . . ?
C26 C27 C28 C15 -178.0(16) . . . . ?
C22 C27 C28 C15 2(3) . . . . ?
C35 P2 C29 C30 107.3(11) . . . . ?
C41 P2 C29 C30 -141.7(10) . . . . ?
Au2 P2 C29 C30 -22.8(11) . . . . ?
C35 P2 C29 C34 -65.2(11) . . . . ?
C41 P2 C29 C34 45.8(12) . . . . ?
Au2 P2 C29 C34 164.7(9) . . . . ?
C34 C29 C30 C31 -4(2) . . . . ?
P2 C29 C30 C31 -176.6(10) . . . . ?
C29 C30 C31 C32 0(2) . . . . ?
C30 C31 C32 C33 3(2) . . . . ?
C31 C32 C33 C34 -2(2) . . . . ?
C32 C33 C34 C29 -2(2) . . . . ?
C30 C29 C34 C33 5.0(19) . . . . ?
P2 C29 C34 C33 177.7(10) . . . . ?
C29 P2 C35 C40 177.6(11) . . . . ?
C41 P2 C35 C40 66.1(13) . . . . ?
Au2 P2 C35 C40 -54.7(12) . . . . ?
C29 P2 C35 C36 -6.9(14) . . . . ?
C41 P2 C35 C36 -118.4(13) . . . . ?
Au2 P2 C35 C36 120.8(12) . . . . ?
C40 C35 C36 C37 -2(2) . . . . ?
P2 C35 C36 C37 -177.5(11) . . . . ?
C35 C36 C37 C38 2(2) . . . . ?
C36 C37 C38 C39 -1(2) . . . . ?
C37 C38 C39 C40 1(2) . . . . ?
C36 C35 C40 C39 2(2) . . . . ?
P2 C35 C40 C39 177.3(11) . . . . ?
C38 C39 C40 C35 -1(2) . . . . ?
C35 P2 C41 C42 177.6(12) . . . . ?
C29 P2 C41 C42 65.2(12) . . . . ?
Au2 P2 C41 C42 -56.3(12) . . . . ?
P2 C41 C42 C42 178.6(14) . . . 3_666 ?
C56 C43 C44 C49 3(2) . . . . ?
Au2 C43 C44 C49 176.9(12) . . . . ?
C56 C43 C44 C45 -175.4(16) . . . . ?
Au2 C43 C44 C45 -1.0(19) . . . . ?
C49 C44 C45 C46 2(2) . . . . ?
C43 C44 C45 C46 179.5(15) . . . . ?
C44 C45 C46 C47 -3(2) . . . . ?
C45 C46 C47 C48 4(3) . . . . ?
C46 C47 C48 C49 -3(3) . . . . ?
C45 C44 C49 C48 0(2) . . . . ?
C43 C44 C49 C48 -178.2(13) . . . . ?
C45 C44 C49 C50 175.9(13) . . . . ?
C43 C44 C49 C50 -2(2) . . . . ?
C47 C48 C49 C44 1(2) . . . . ?
C47 C48 C49 C50 -174.7(16) . . . . ?
C44 C49 C50 C55 4(2) . . . . ?
C48 C49 C50 C55 180.0(16) . . . . ?
C44 C49 C50 C51 -179.2(15) . . . . ?
C48 C49 C50 C51 -3(2) . . . . ?
C55 C50 C51 C52 -3(3) . . . . ?
C49 C50 C51 C52 -180.0(17) . . . . ?
C50 C51 C52 C53 6(3) . . . . ?
C51 C52 C53 C54 -7(3) . . . . ?
C52 C53 C54 C55 5(3) . . . . ?
C51 C50 C55 C54 1(2) . . . . ?
C49 C50 C55 C54 178.2(16) . . . . ?
C51 C50 C55 C56 176.8(16) . . . . ?
C49 C50 C55 C56 -6(2) . . . . ?
C53 C54 C55 C50 -2(3) . . . . ?
C53 C54 C55 C56 -177.6(18) . . . . ?
C44 C43 C56 C55 -5(2) . . . . ?
Au2 C43 C56 C55 -178.8(13) . . . . ?
C50 C55 C56 C43 7(3) . . . . ?
C54 C55 C56 C43 -177.6(17) . . . . ?

_refine_diff_density_max         1.136
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.200

