# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2015

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1046319'
_audit_update_record             
;
2015-01-30 deposited with the CCDC.
2015-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H42 Au2 N P'
_chemical_formula_sum            'C47 H42 Au2 N P'
_chemical_formula_weight         1045.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
C C 0.0033 0.0016 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14

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

_cell_length_a                   15.403(2)
_cell_length_b                   16.197(2)
_cell_length_c                   17.228(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.552(2)
_cell_angle_gamma                90.00
_cell_volume                     4050.3(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    23618
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      25.03

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2016
_exptl_absorpt_coefficient_mu    7.308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0967
_exptl_absorpt_correction_T_max  0.2963
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        0
_diffrn_reflns_number            23618
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.74
_diffrn_reflns_theta_max         25.03
_reflns_number_total             7159
_reflns_number_gt                5558
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'SMART (Bruker, 1998)'
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL (Sheldrick, 2008)'

_refine_special_details          
; 
Refinement of F² against ALL reflections.  The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based 
on F, with F set to zero for negative F². The threshold expression of 
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F² are statistically about twice as large as those based on F, and R- 
factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0546P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7159
_refine_ls_number_parameters     466
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0967
_refine_ls_wR_factor_gt          0.0876
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.369921(17) 0.228394(14) 0.199972(14) 0.04906(10) Uani 1 1 d . . .
Au2 Au 0.185276(18) 0.602265(14) 0.368744(14) 0.05110(10) Uani 1 1 d . . .
P1 P 0.10372(12) 0.68726(10) 0.42399(9) 0.0515(4) Uani 1 1 d . . .
N1 N 0.4027(4) 0.1253(3) 0.1520(4) 0.0573(14) Uani 1 1 d . . .
C1 C 0.2931(5) 0.2504(4) 0.0769(4) 0.0560(16) Uani 1 1 d . . .
C2 C 0.2406(5) 0.3163(4) 0.0396(4) 0.0583(17) Uani 1 1 d . . .
H2 H 0.2311 0.3588 0.0722 0.070 Uiso 1 1 calc R . .
C3 C 0.2010(6) 0.3220(4) -0.0452(4) 0.069(2) Uani 1 1 d . . .
C4 C 0.2181(7) 0.2580(5) -0.0923(5) 0.081(2) Uani 1 1 d . . .
H4 H 0.1942 0.2616 -0.1494 0.097 Uiso 1 1 calc R . .
C5 C 0.2678(6) 0.1912(5) -0.0576(5) 0.076(2) Uani 1 1 d . . .
H5 H 0.2752 0.1484 -0.0908 0.091 Uiso 1 1 calc R . .
C6 C 0.3080(5) 0.1858(4) 0.0269(4) 0.0620(18) Uani 1 1 d . . .
C7 C 0.3646(5) 0.1162(4) 0.0691(5) 0.0650(19) Uani 1 1 d . . .
C8 C 0.3870(6) 0.0433(5) 0.0349(6) 0.080(2) Uani 1 1 d . . .
H8 H 0.3637 0.0339 -0.0216 0.096 Uiso 1 1 calc R . .
C9 C 0.4440(6) -0.0136(5) 0.0867(6) 0.089(3) Uani 1 1 d . . .
H9 H 0.4581 -0.0619 0.0643 0.106 Uiso 1 1 calc R . .
C10 C 0.4803(6) -0.0018(5) 0.1691(6) 0.085(3) Uani 1 1 d . . .
H10 H 0.5193 -0.0411 0.2025 0.102 Uiso 1 1 calc R . .
C11 C 0.4586(5) 0.0703(4) 0.2036(5) 0.0654(19) Uani 1 1 d . . .
C12 C 0.4914(5) 0.0980(4) 0.2894(5) 0.0632(19) Uani 1 1 d . . .
C13 C 0.5531(6) 0.0546(5) 0.3523(6) 0.079(2) Uani 1 1 d . . .
H13 H 0.5769 0.0051 0.3408 0.095 Uiso 1 1 calc R . .
C14 C 0.5802(6) 0.0827(5) 0.4320(5) 0.079(2) Uani 1 1 d . . .
H14 H 0.6217 0.0518 0.4734 0.095 Uiso 1 1 calc R . .
C15 C 0.5469(5) 0.1568(4) 0.4519(4) 0.0637(18) Uani 1 1 d . . .
C16 C 0.4845(5) 0.2014(4) 0.3871(4) 0.0587(17) Uani 1 1 d . . .
H16 H 0.4616 0.2512 0.3991 0.070 Uiso 1 1 calc R . .
C17 C 0.4562(5) 0.1747(4) 0.3072(4) 0.0541(16) Uani 1 1 d . . .
C18 C 0.5733(5) 0.1854(5) 0.5422(4) 0.070(2) Uani 1 1 d . . .
C19 C 0.6698(8) 0.1566(9) 0.5941(6) 0.144(5) Uani 1 1 d . . .
H19A H 0.6691 0.0981 0.6028 0.215 Uiso 1 1 calc R . .
H19B H 0.6886 0.1845 0.6462 0.215 Uiso 1 1 calc R . .
H19C H 0.7123 0.1692 0.5657 0.215 Uiso 1 1 calc R . .
C20 C 0.5042(9) 0.1499(7) 0.5774(7) 0.127(4) Uani 1 1 d . . .
H20A H 0.5084 0.0907 0.5782 0.191 Uiso 1 1 calc R . .
H20B H 0.4433 0.1663 0.5439 0.191 Uiso 1 1 calc R . .
H20C H 0.5167 0.1700 0.6325 0.191 Uiso 1 1 calc R . .
C21 C 0.5725(8) 0.2795(5) 0.5487(6) 0.105(4) Uani 1 1 d . . .
H21A H 0.5959 0.2955 0.6056 0.158 Uiso 1 1 calc R . .
H21B H 0.5106 0.2993 0.5244 0.158 Uiso 1 1 calc R . .
H21C H 0.6106 0.3028 0.5201 0.158 Uiso 1 1 calc R . .
C22 C 0.1432(7) 0.3957(5) -0.0875(5) 0.083(3) Uani 1 1 d . . .
C23 C 0.1342(10) 0.4610(6) -0.0269(6) 0.134(5) Uani 1 1 d . . .
H23A H 0.1003 0.5074 -0.0568 0.200 Uiso 1 1 calc R . .
H23B H 0.1945 0.4787 0.0070 0.200 Uiso 1 1 calc R . .
H23C H 0.1022 0.4381 0.0073 0.200 Uiso 1 1 calc R . .
C24 C 0.0483(7) 0.3687(7) -0.1430(7) 0.124(4) Uani 1 1 d . . .
H24A H 0.0147 0.4158 -0.1715 0.186 Uiso 1 1 calc R . .
H24B H 0.0157 0.3440 -0.1102 0.186 Uiso 1 1 calc R . .
H24C H 0.0547 0.3292 -0.1823 0.186 Uiso 1 1 calc R . .
C25 C 0.1939(9) 0.4382(7) -0.1415(6) 0.127(4) Uani 1 1 d . . .
H25A H 0.1566 0.4825 -0.1723 0.190 Uiso 1 1 calc R . .
H25B H 0.2044 0.3985 -0.1788 0.190 Uiso 1 1 calc R . .
H25C H 0.2519 0.4598 -0.1066 0.190 Uiso 1 1 calc R . .
C26 C 0.3365(4) 0.3307(4) 0.2439(3) 0.0491(15) Uani 1 1 d . . .
C27 C 0.3132(4) 0.3942(4) 0.2662(4) 0.0464(14) Uani 1 1 d . . .
C28 C 0.2815(4) 0.4643(4) 0.2940(4) 0.0480(14) Uani 1 1 d . . .
C29 C 0.2505(5) 0.5215(4) 0.3205(4) 0.0516(15) Uani 1 1 d . . .
C30 C 0.1716(5) 0.7307(4) 0.5232(4) 0.0592(18) Uani 1 1 d . . .
C31 C 0.2426(6) 0.6853(5) 0.5748(5) 0.080(2) Uani 1 1 d . . .
H31 H 0.2557 0.6334 0.5583 0.096 Uiso 1 1 calc R . .
C32 C 0.2953(7) 0.7158(7) 0.6513(6) 0.104(3) Uani 1 1 d . . .
H32 H 0.3437 0.6848 0.6858 0.125 Uiso 1 1 calc R . .
C33 C 0.2756(8) 0.7919(7) 0.6755(6) 0.101(3) Uani 1 1 d . . .
H33 H 0.3101 0.8117 0.7273 0.122 Uiso 1 1 calc R . .
C34 C 0.2067(7) 0.8391(6) 0.6253(5) 0.095(3) Uani 1 1 d . . .
H34 H 0.1953 0.8916 0.6415 0.114 Uiso 1 1 calc R . .
C35 C 0.1536(7) 0.8076(5) 0.5494(5) 0.081(2) Uani 1 1 d . . .
H35 H 0.1050 0.8388 0.5154 0.097 Uiso 1 1 calc R . .
C36 C 0.0071(5) 0.6342(4) 0.4399(4) 0.0567(17) Uani 1 1 d . . .
C37 C -0.0119(6) 0.6382(6) 0.5117(5) 0.079(2) Uani 1 1 d . . .
H37 H 0.0251 0.6697 0.5554 0.095 Uiso 1 1 calc R . .
C38 C -0.0858(7) 0.5956(7) 0.5192(6) 0.098(3) Uani 1 1 d . . .
H38 H -0.0976 0.5976 0.5687 0.117 Uiso 1 1 calc R . .
C39 C -0.1422(6) 0.5503(5) 0.4551(7) 0.088(3) Uani 1 1 d . . .
H39 H -0.1923 0.5221 0.4610 0.106 Uiso 1 1 calc R . .
C40 C -0.1248(7) 0.5467(6) 0.3826(7) 0.097(3) Uani 1 1 d . . .
H40 H -0.1631 0.5169 0.3381 0.117 Uiso 1 1 calc R . .
C41 C -0.0500(6) 0.5876(5) 0.3770(5) 0.083(2) Uani 1 1 d . . .
H41 H -0.0369 0.5838 0.3282 0.099 Uiso 1 1 calc R . .
C42 C 0.0498(5) 0.7726(4) 0.3559(4) 0.0549(17) Uani 1 1 d . . .
C43 C -0.0280(5) 0.8105(5) 0.3607(5) 0.070(2) Uani 1 1 d . . .
H43 H -0.0542 0.7920 0.3990 0.084 Uiso 1 1 calc R . .
C44 C -0.0670(6) 0.8747(5) 0.3102(6) 0.087(3) Uani 1 1 d . . .
H44 H -0.1197 0.8997 0.3141 0.105 Uiso 1 1 calc R . .
C45 C -0.0299(8) 0.9022(5) 0.2543(5) 0.090(3) Uani 1 1 d . . .
H45 H -0.0572 0.9459 0.2197 0.108 Uiso 1 1 calc R . .
C46 C 0.0481(7) 0.8659(5) 0.2487(5) 0.080(2) Uani 1 1 d . . .
H46 H 0.0741 0.8851 0.2106 0.096 Uiso 1 1 calc R . .
C47 C 0.0883(5) 0.8000(4) 0.3002(4) 0.0631(18) Uani 1 1 d . . .
H47 H 0.1411 0.7750 0.2965 0.076 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C26 1.961(6) . ?
Au1 N1 2.001(5) . ?
Au1 C17 2.072(6) . ?
Au1 C1 2.084(6) . ?
Au2 C29 1.993(6) . ?
Au2 P1 2.2759(17) . ?
P1 C36 1.817(8) . ?
P1 C30 1.820(7) . ?
P1 C42 1.823(6) . ?
N1 C11 1.347(9) . ?
N1 C7 1.358(9) . ?
C1 C2 1.363(9) . ?
C1 C6 1.423(9) . ?
C2 C3 1.385(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.394(11) . ?
C3 C22 1.523(11) . ?
C4 C5 1.344(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.381(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.460(10) . ?
C7 C8 1.414(10) . ?
C8 C9 1.375(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.355(12) . ?
C9 H9 0.9300 . ?
C10 C11 1.400(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.463(10) . ?
C12 C13 1.372(10) . ?
C12 C17 1.429(9) . ?
C13 C14 1.371(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.392(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.405(9) . ?
C15 C18 1.542(10) . ?
C16 C17 1.368(9) . ?
C16 H16 0.9300 . ?
C18 C20 1.505(12) . ?
C18 C19 1.527(12) . ?
C18 C21 1.529(11) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C24 1.518(12) . ?
C22 C23 1.524(12) . ?
C22 C25 1.561(14) . ?
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 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.194(8) . ?
C27 C28 1.383(8) . ?
C28 C29 1.200(8) . ?
C30 C31 1.370(10) . ?
C30 C35 1.384(10) . ?
C31 C32 1.387(11) . ?
C31 H31 0.9300 . ?
C32 C33 1.368(14) . ?
C32 H32 0.9300 . ?
C33 C34 1.359(13) . ?
C33 H33 0.9300 . ?
C34 C35 1.386(11) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.364(10) . ?
C36 C41 1.371(10) . ?
C37 C38 1.374(12) . ?
C37 H37 0.9300 . ?
C38 C39 1.368(13) . ?
C38 H38 0.9300 . ?
C39 C40 1.364(13) . ?
C39 H39 0.9300 . ?
C40 C41 1.360(12) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C47 1.362(10) . ?
C42 C43 1.372(10) . ?
C43 C44 1.361(11) . ?
C43 H43 0.9300 . ?
C44 C45 1.349(14) . ?
C44 H44 0.9300 . ?
C45 C46 1.369(13) . ?
C45 H45 0.9300 . ?
C46 C47 1.393(10) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C26 Au1 N1 178.4(2) . . ?
C26 Au1 C17 100.6(2) . . ?
N1 Au1 C17 81.0(2) . . ?
C26 Au1 C1 96.6(2) . . ?
N1 Au1 C1 81.9(2) . . ?
C17 Au1 C1 162.8(3) . . ?
C29 Au2 P1 175.98(19) . . ?
C36 P1 C30 106.4(3) . . ?
C36 P1 C42 103.6(3) . . ?
C30 P1 C42 107.8(3) . . ?
C36 P1 Au2 111.8(2) . . ?
C30 P1 Au2 113.7(2) . . ?
C42 P1 Au2 112.7(2) . . ?
C11 N1 C7 125.3(6) . . ?
C11 N1 Au1 118.2(5) . . ?
C7 N1 Au1 116.4(5) . . ?
C2 C1 C6 118.8(6) . . ?
C2 C1 Au1 131.2(5) . . ?
C6 C1 Au1 109.8(5) . . ?
C1 C2 C3 122.0(6) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 H2 119.0 . . ?
C2 C3 C4 117.6(7) . . ?
C2 C3 C22 122.5(7) . . ?
C4 C3 C22 119.9(7) . . ?
C5 C4 C3 122.0(7) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 120.5(7) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 119.0(7) . . ?
C5 C6 C7 123.9(7) . . ?
C1 C6 C7 117.1(6) . . ?
N1 C7 C8 116.7(7) . . ?
N1 C7 C6 114.6(6) . . ?
C8 C7 C6 128.7(7) . . ?
C9 C8 C7 118.8(8) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C10 C9 C8 122.4(7) . . ?
C10 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C9 C10 C11 119.3(8) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
N1 C11 C10 117.5(7) . . ?
N1 C11 C12 113.1(6) . . ?
C10 C11 C12 129.3(7) . . ?
C13 C12 C17 119.3(7) . . ?
C13 C12 C11 123.6(6) . . ?
C17 C12 C11 117.1(6) . . ?
C14 C13 C12 121.2(7) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 121.3(7) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C16 117.3(7) . . ?
C14 C15 C18 120.9(6) . . ?
C16 C15 C18 121.7(6) . . ?
C17 C16 C15 122.6(6) . . ?
C17 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
C16 C17 C12 118.3(6) . . ?
C16 C17 Au1 131.2(5) . . ?
C12 C17 Au1 110.5(5) . . ?
C20 C18 C19 109.2(9) . . ?
C20 C18 C21 109.1(8) . . ?
C19 C18 C21 107.0(8) . . ?
C20 C18 C15 107.9(7) . . ?
C19 C18 C15 112.0(7) . . ?
C21 C18 C15 111.5(6) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C3 111.2(7) . . ?
C24 C22 C23 110.1(10) . . ?
C3 C22 C23 112.9(7) . . ?
C24 C22 C25 108.7(8) . . ?
C3 C22 C25 107.5(8) . . ?
C23 C22 C25 106.3(9) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 Au1 176.3(5) . . ?
C26 C27 C28 175.6(7) . . ?
C29 C28 C27 175.5(7) . . ?
C28 C29 Au2 170.2(6) . . ?
C31 C30 C35 118.4(7) . . ?
C31 C30 P1 119.0(6) . . ?
C35 C30 P1 122.6(6) . . ?
C30 C31 C32 120.7(8) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C33 C32 C31 119.5(9) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C34 C33 C32 121.3(8) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C33 C34 C35 118.8(9) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
C30 C35 C34 121.3(8) . . ?
C30 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C37 C36 C41 117.8(8) . . ?
C37 C36 P1 123.3(6) . . ?
C41 C36 P1 118.9(6) . . ?
C36 C37 C38 119.8(9) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C39 C38 C37 121.1(9) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C40 C39 C38 119.7(9) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C41 C40 C39 118.3(9) . . ?
C41 C40 H40 120.8 . . ?
C39 C40 H40 120.8 . . ?
C40 C41 C36 123.2(8) . . ?
C40 C41 H41 118.4 . . ?
C36 C41 H41 118.4 . . ?
C47 C42 C43 119.5(6) . . ?
C47 C42 P1 119.3(6) . . ?
C43 C42 P1 121.3(6) . . ?
C44 C43 C42 120.7(8) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C45 C44 C43 120.5(9) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C44 C45 C46 119.9(8) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C47 119.9(8) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C42 C47 C46 119.5(8) . . ?
C42 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?

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 Au1 N1 C11 1.3(5) . . . . ?
C1 Au1 N1 C11 -178.7(6) . . . . ?
C17 Au1 N1 C7 -179.9(6) . . . . ?
C1 Au1 N1 C7 0.2(5) . . . . ?
C26 Au1 C1 C2 2.7(7) . . . . ?
N1 Au1 C1 C2 -176.9(7) . . . . ?
C17 Au1 C1 C2 -177.0(8) . . . . ?
C26 Au1 C1 C6 176.8(5) . . . . ?
N1 Au1 C1 C6 -2.8(5) . . . . ?
C17 Au1 C1 C6 -2.9(12) . . . . ?
C6 C1 C2 C3 0.5(11) . . . . ?
Au1 C1 C2 C3 174.1(6) . . . . ?
C1 C2 C3 C4 -1.2(12) . . . . ?
C1 C2 C3 C22 -179.4(8) . . . . ?
C2 C3 C4 C5 2.6(13) . . . . ?
C22 C3 C4 C5 -179.2(8) . . . . ?
C3 C4 C5 C6 -3.2(14) . . . . ?
C4 C5 C6 C1 2.4(12) . . . . ?
C4 C5 C6 C7 -178.7(8) . . . . ?
C2 C1 C6 C5 -1.0(11) . . . . ?
Au1 C1 C6 C5 -175.9(6) . . . . ?
C2 C1 C6 C7 179.9(7) . . . . ?
Au1 C1 C6 C7 5.0(8) . . . . ?
C11 N1 C7 C8 -0.9(11) . . . . ?
Au1 N1 C7 C8 -179.6(6) . . . . ?
C11 N1 C7 C6 -178.8(7) . . . . ?
Au1 N1 C7 C6 2.5(8) . . . . ?
C5 C6 C7 N1 175.8(7) . . . . ?
C1 C6 C7 N1 -5.2(10) . . . . ?
C5 C6 C7 C8 -1.7(13) . . . . ?
C1 C6 C7 C8 177.3(8) . . . . ?
N1 C7 C8 C9 0.8(12) . . . . ?
C6 C7 C8 C9 178.3(8) . . . . ?
C7 C8 C9 C10 -0.8(14) . . . . ?
C8 C9 C10 C11 0.8(14) . . . . ?
C7 N1 C11 C10 0.8(11) . . . . ?
Au1 N1 C11 C10 179.5(6) . . . . ?
C7 N1 C11 C12 178.2(7) . . . . ?
Au1 N1 C11 C12 -3.1(8) . . . . ?
C9 C10 C11 N1 -0.7(12) . . . . ?
C9 C10 C11 C12 -177.6(8) . . . . ?
N1 C11 C12 C13 -176.2(7) . . . . ?
C10 C11 C12 C13 0.8(14) . . . . ?
N1 C11 C12 C17 3.8(10) . . . . ?
C10 C11 C12 C17 -179.2(8) . . . . ?
C17 C12 C13 C14 1.1(13) . . . . ?
C11 C12 C13 C14 -178.8(8) . . . . ?
C12 C13 C14 C15 -0.6(14) . . . . ?
C13 C14 C15 C16 -0.1(12) . . . . ?
C13 C14 C15 C18 176.3(8) . . . . ?
C14 C15 C16 C17 0.2(11) . . . . ?
C18 C15 C16 C17 -176.2(7) . . . . ?
C15 C16 C17 C12 0.4(11) . . . . ?
C15 C16 C17 Au1 -177.6(6) . . . . ?
C13 C12 C17 C16 -1.0(11) . . . . ?
C11 C12 C17 C16 179.0(7) . . . . ?
C13 C12 C17 Au1 177.4(6) . . . . ?
C11 C12 C17 Au1 -2.7(8) . . . . ?
C26 Au1 C17 C16 -0.7(7) . . . . ?
N1 Au1 C17 C16 178.9(7) . . . . ?
C1 Au1 C17 C16 179.0(8) . . . . ?
C26 Au1 C17 C12 -178.8(5) . . . . ?
N1 Au1 C17 C12 0.8(5) . . . . ?
C1 Au1 C17 C12 0.9(12) . . . . ?
C14 C15 C18 C20 -88.7(10) . . . . ?
C16 C15 C18 C20 87.6(9) . . . . ?
C14 C15 C18 C19 31.6(12) . . . . ?
C16 C15 C18 C19 -152.1(9) . . . . ?
C14 C15 C18 C21 151.5(8) . . . . ?
C16 C15 C18 C21 -32.2(11) . . . . ?
C2 C3 C22 C24 -124.2(9) . . . . ?
C4 C3 C22 C24 57.6(12) . . . . ?
C2 C3 C22 C23 0.0(13) . . . . ?
C4 C3 C22 C23 -178.1(10) . . . . ?
C2 C3 C22 C25 116.9(9) . . . . ?
C4 C3 C22 C25 -61.2(10) . . . . ?
C36 P1 C30 C31 91.9(7) . . . . ?
C42 P1 C30 C31 -157.4(7) . . . . ?
Au2 P1 C30 C31 -31.6(7) . . . . ?
C36 P1 C30 C35 -87.3(7) . . . . ?
C42 P1 C30 C35 23.4(8) . . . . ?
Au2 P1 C30 C35 149.2(6) . . . . ?
C35 C30 C31 C32 -0.1(13) . . . . ?
P1 C30 C31 C32 -179.3(8) . . . . ?
C30 C31 C32 C33 0.4(16) . . . . ?
C31 C32 C33 C34 -1.5(17) . . . . ?
C32 C33 C34 C35 2.4(16) . . . . ?
C31 C30 C35 C34 1.0(13) . . . . ?
P1 C30 C35 C34 -179.8(7) . . . . ?
C33 C34 C35 C30 -2.2(15) . . . . ?
C30 P1 C36 C37 7.3(7) . . . . ?
C42 P1 C36 C37 -106.3(6) . . . . ?
Au2 P1 C36 C37 132.1(6) . . . . ?
C30 P1 C36 C41 -172.7(6) . . . . ?
C42 P1 C36 C41 73.7(6) . . . . ?
Au2 P1 C36 C41 -48.0(6) . . . . ?
C41 C36 C37 C38 0.6(12) . . . . ?
P1 C36 C37 C38 -179.4(7) . . . . ?
C36 C37 C38 C39 -1.4(14) . . . . ?
C37 C38 C39 C40 0.5(15) . . . . ?
C38 C39 C40 C41 1.1(15) . . . . ?
C39 C40 C41 C36 -1.9(15) . . . . ?
C37 C36 C41 C40 1.0(13) . . . . ?
P1 C36 C41 C40 -178.9(8) . . . . ?
C36 P1 C42 C47 -147.9(5) . . . . ?
C30 P1 C42 C47 99.6(6) . . . . ?
Au2 P1 C42 C47 -26.8(6) . . . . ?
C36 P1 C42 C43 33.2(6) . . . . ?
C30 P1 C42 C43 -79.4(6) . . . . ?
Au2 P1 C42 C43 154.3(5) . . . . ?
C47 C42 C43 C44 0.4(11) . . . . ?
P1 C42 C43 C44 179.3(6) . . . . ?
C42 C43 C44 C45 0.0(13) . . . . ?
C43 C44 C45 C46 -0.5(14) . . . . ?
C44 C45 C46 C47 0.6(13) . . . . ?
C43 C42 C47 C46 -0.3(10) . . . . ?
P1 C42 C47 C46 -179.2(6) . . . . ?
C45 C46 C47 C42 -0.2(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.414
_refine_diff_density_min         -1.101
_refine_diff_density_rms         0.120

# start Validation Reply Form
_vrf_PLAT220_shelxl              
;
PROBLEM: Large Non-Solvent    C     Ueq(max)/Ueq(min) ...        3.1 Ratio
RESPONSE: 
;
_vrf_PLAT242_shelxl              
;
PROBLEM: 
Check Low       Ueq as Compared to Neighbors for        C18
Check Low       Ueq as Compared to Neighbors for        C22
RESPONSE: C18 and C22 were pivot atoms of the tertiary butyl group and are
thus usually showing smaller Ueq than the terminal methyl C-atoms.
;
_vrf_PLAT331_shelxl              
;
PROBLEM: 
Small Average Phenyl   C-C Dist. C36    -C41           1.37 Ang.
Small Average Phenyl   C-C Dist. C42    -C47           1.37 Ang.
RESPONSE: This might be due to the ambient temperature data collection
which resulted in larger thermal motion of atoms.
;
_vrf_PLAT342_shelxl              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0120 Ang
RESPONSE: This might be due to the ambient temperature data collection
which resulted in larger thermal motion of atoms.
;
_vrf_PLAT373_shelxl              
;
PROBLEM: 
Long   C(sp)-C(sp)   Bond  C27    -   C28    ...       1.38 Ang.
RESPONSE: 
;
_vrf_PLAT905_shelxl              
;
PROBLEM: 
Negative K value in the Analysis of Variance ...     -2.337
RESPONSE: This may be related to the big crystal size used.
;
_vrf_PLAT909_shelxl              
;
PROBLEM: Percentage of Observed Data at Theta(Max) still          59 Perc.
RESPONSE: 
;
_vrf_PLAT910_shelxl              
;
PROBLEM: Missing # of FCF Reflections Below Th(Min) .....          8
RESPONSE: The reflections may be overlap with the beam stop or were along
the axial direction.
;
_vrf_PLAT911_shelxl              
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L=  0.595         3
RESPONSE: 
;
_vrf_PLAT_shelxl                 
;
PROBLEM: 
RESPONSE: 
;
####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1046320'
_audit_update_record             
;
2015-01-30 deposited with the CCDC.
2015-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H30 Au2 N P, 2(C H2 Cl2)'
_chemical_formula_sum            'C47 H34 Au2 Cl4 N P'
_chemical_formula_weight         1179.46

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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_as_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                   9.232(3)
_cell_length_b                   32.7364(11)
_cell_length_c                   14.886(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.784(6)
_cell_angle_gamma                90.00
_cell_volume                     4350(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    22196
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      25.03

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2256
_exptl_absorpt_coefficient_mu    7.053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1011
_exptl_absorpt_correction_T_max  0.3328
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           ?

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71071
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        0
_diffrn_reflns_number            22196
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.60
_diffrn_reflns_theta_max         25.03
_reflns_number_total             7623
_reflns_number_gt                6094
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'SMART (Bruker, 1998)'
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL (Sheldrick, 2008)'

_refine_special_details          
; 
Refinement of F² against ALL reflections.  The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based 
on F, with F set to zero for negative F². The threshold expression of 
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F² are statistically about twice as large as those based on F, and R- 
factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0480P)²+34.8443P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7623
_refine_ls_number_parameters     496
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0637
_refine_ls_wR_factor_ref         0.1522
_refine_ls_wR_factor_gt          0.1438
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_restrained_S_all      1.165
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.85929(5) 0.067130(14) 0.98097(3) 0.05591(17) Uani 1 1 d . . .
Au2 Au -0.16833(5) 0.172426(15) 0.36745(3) 0.05401(16) Uani 1 1 d . . .
P1 P -0.3426(3) 0.21516(10) 0.2786(2) 0.0486(7) Uani 1 1 d . . .
N1 N 1.0166(11) 0.0578(3) 1.1005(7) 0.055(3) Uani 1 1 d . . .
C1 C 1.0338(14) 0.0495(4) 0.9269(10) 0.060(3) Uani 1 1 d . . .
C2 C 1.0375(17) 0.0462(4) 0.8342(10) 0.069(4) Uani 1 1 d . . .
H2 H 0.9529 0.0524 0.7870 0.082 Uiso 1 1 calc R . .
C3 C 1.1709(17) 0.0334(5) 0.8123(11) 0.075(4) Uani 1 1 d . . .
H3 H 1.1752 0.0310 0.7507 0.090 Uiso 1 1 calc R . .
C4 C 1.2946(17) 0.0244(5) 0.8840(13) 0.080(4) Uani 1 1 d . . .
H4 H 1.3823 0.0162 0.8693 0.096 Uiso 1 1 calc R . .
C5 C 1.2942(15) 0.0270(4) 0.9747(11) 0.070(4) Uani 1 1 d . . .
H5 H 1.3795 0.0203 1.0209 0.084 Uiso 1 1 calc R . .
C6 C 1.1646(14) 0.0398(4) 0.9980(10) 0.062(3) Uani 1 1 d . . .
C7 C 1.1502(13) 0.0444(4) 1.0939(10) 0.060(3) Uani 1 1 d . . .
C8 C 1.2569(15) 0.0354(4) 1.1768(10) 0.068(4) Uani 1 1 d . . .
H8 H 1.3499 0.0249 1.1755 0.082 Uiso 1 1 calc R . .
C9 C 1.2233(17) 0.0423(5) 1.2601(11) 0.080(4) Uani 1 1 d . . .
H9 H 1.2953 0.0374 1.3154 0.096 Uiso 1 1 calc R . .
C10 C 1.0847(17) 0.0564(4) 1.2628(10) 0.074(4) Uani 1 1 d . . .
H10 H 1.0635 0.0608 1.3198 0.089 Uiso 1 1 calc R . .
C11 C 0.9764(15) 0.0641(4) 1.1820(9) 0.058(3) Uani 1 1 d . . .
C12 C 0.8195(16) 0.0774(4) 1.1668(9) 0.062(3) Uani 1 1 d . . .
C13 C 0.754(2) 0.0831(4) 1.2402(12) 0.081(4) Uani 1 1 d . . .
H13 H 0.8097 0.0790 1.3010 0.098 Uiso 1 1 calc R . .
C14 C 0.605(2) 0.0951(5) 1.2219(13) 0.084(4) Uani 1 1 d . . .
H14 H 0.5596 0.0986 1.2705 0.101 Uiso 1 1 calc R . .
C15 C 0.5271(19) 0.1014(4) 1.1346(13) 0.081(4) Uani 1 1 d . . .
H15 H 0.4293 0.1110 1.1237 0.097 Uiso 1 1 calc R . .
C16 C 0.5865(15) 0.0943(4) 1.0586(11) 0.067(4) Uani 1 1 d . . .
H16 H 0.5277 0.0981 0.9984 0.080 Uiso 1 1 calc R . .
C17 C 0.7342(15) 0.0813(3) 1.0736(9) 0.058(3) Uani 1 1 d . . .
C18 C 0.7016(15) 0.0757(4) 0.8666(10) 0.062(3) Uani 1 1 d . . .
C19 C 0.5987(16) 0.0801(4) 0.7995(10) 0.069(4) Uani 1 1 d . . .
C20 C 0.4688(15) 0.0890(4) 0.7246(8) 0.065(4) Uani 1 1 d . . .
C21 C 0.3594(17) 0.1144(6) 0.7382(9) 0.087(5) Uani 1 1 d . . .
H21 H 0.3690 0.1255 0.7969 0.104 Uiso 1 1 calc R . .
C22 C 0.2358(17) 0.1241(5) 0.6684(10) 0.081(5) Uani 1 1 d . . .
H22 H 0.1624 0.1409 0.6812 0.098 Uiso 1 1 calc R . .
C23 C 0.2187(14) 0.1096(4) 0.5811(9) 0.060(3) Uani 1 1 d . . .
C24 C 0.321(2) 0.0824(7) 0.5683(12) 0.123(8) Uani 1 1 d . . .
H24 H 0.3086 0.0705 0.5101 0.148 Uiso 1 1 calc R . .
C25 C 0.443(2) 0.0717(7) 0.6382(11) 0.117(8) Uani 1 1 d . . .
H25 H 0.5102 0.0524 0.6268 0.141 Uiso 1 1 calc R . .
C26 C 0.0915(15) 0.1233(4) 0.5075(9) 0.063(3) Uani 1 1 d . . .
C27 C -0.0083(14) 0.1385(4) 0.4494(9) 0.064(3) Uani 1 1 d . . .
C28 C -0.3409(13) 0.2649(4) 0.3318(8) 0.054(3) Uani 1 1 d . . .
C29 C -0.2050(16) 0.2797(4) 0.3872(9) 0.065(3) Uani 1 1 d . . .
H29 H -0.1197 0.2635 0.3969 0.078 Uiso 1 1 calc R . .
C30 C -0.195(2) 0.3180(5) 0.4279(11) 0.087(5) Uani 1 1 d . . .
H30 H -0.1036 0.3275 0.4641 0.105 Uiso 1 1 calc R . .
C31 C -0.321(3) 0.3415(5) 0.4139(12) 0.097(6) Uani 1 1 d . . .
H31 H -0.3150 0.3672 0.4415 0.116 Uiso 1 1 calc R . .
C32 C -0.453(2) 0.3285(5) 0.3613(12) 0.090(5) Uani 1 1 d . . .
H32 H -0.5360 0.3454 0.3520 0.108 Uiso 1 1 calc R . .
C33 C -0.4667(15) 0.2901(4) 0.3201(9) 0.067(4) Uani 1 1 d . . .
H33 H -0.5596 0.2812 0.2850 0.080 Uiso 1 1 calc R . .
C34 C -0.5336(14) 0.1971(4) 0.2606(9) 0.057(3) Uani 1 1 d . . .
C35 C -0.5746(17) 0.1798(5) 0.3355(11) 0.077(4) Uani 1 1 d . . .
H35 H -0.5048 0.1774 0.3927 0.092 Uiso 1 1 calc R . .
C36 C -0.7212(19) 0.1659(5) 0.3249(14) 0.088(5) Uani 1 1 d . . .
H36 H -0.7486 0.1545 0.3753 0.106 Uiso 1 1 calc R . .
C37 C -0.822(2) 0.1690(6) 0.2430(14) 0.097(5) Uani 1 1 d . . .
H37 H -0.9195 0.1597 0.2374 0.116 Uiso 1 1 calc R . .
C38 C -0.786(2) 0.1852(6) 0.1687(15) 0.104(6) Uani 1 1 d . . .
H38 H -0.8575 0.1870 0.1121 0.124 Uiso 1 1 calc R . .
C39 C -0.6400(17) 0.1993(5) 0.1770(12) 0.084(5) Uani 1 1 d . . .
H39 H -0.6146 0.2104 0.1255 0.101 Uiso 1 1 calc R . .
C40 C -0.3096(12) 0.2235(3) 0.1636(8) 0.049(3) Uani 1 1 d . . .
C41 C -0.3500(17) 0.2590(4) 0.1137(10) 0.072(4) Uani 1 1 d . . .
H41 H -0.3975 0.2796 0.1383 0.086 Uiso 1 1 calc R . .
C42 C -0.3219(19) 0.2644(5) 0.0291(11) 0.084(5) Uani 1 1 d . . .
H42 H -0.3466 0.2889 -0.0027 0.101 Uiso 1 1 calc R . .
C43 C -0.2570(19) 0.2335(5) -0.0091(11) 0.083(5) Uani 1 1 d . . .
H43 H -0.2354 0.2372 -0.0663 0.100 Uiso 1 1 calc R . .
C44 C -0.2245(17) 0.1976(5) 0.0372(10) 0.073(4) Uani 1 1 d . . .
H44 H -0.1830 0.1764 0.0104 0.088 Uiso 1 1 calc R . .
C45 C -0.2522(13) 0.1919(4) 0.1239(8) 0.057(3) Uani 1 1 d . . .
H45 H -0.2318 0.1669 0.1544 0.068 Uiso 1 1 calc R . .
C46 C 0.562(3) 0.1963(12) 0.6320(19) 0.191(14) Uani 1 1 d D . .
H46A H 0.4996 0.2172 0.5948 0.230 Uiso 1 1 calc R . .
H46B H 0.5035 0.1713 0.6240 0.230 Uiso 1 1 calc R . .
Cl1 Cl 0.7072(15) 0.1887(6) 0.5887(8) 0.322(9) Uani 1 1 d D . .
Cl2 Cl 0.5938(13) 0.2097(4) 0.7396(8) 0.254(6) Uani 1 1 d D . .
C47 C 0.762(10) 0.062(2) 0.538(8) 0.88(14) Uani 1 1 d DU . .
H47A H 0.8080 0.0866 0.5205 1.055 Uiso 1 1 calc R . .
H47B H 0.7211 0.0686 0.5900 1.055 Uiso 1 1 calc R . .
Cl3 Cl 0.627(2) 0.0454(7) 0.4482(13) 0.373(9) Uani 1 1 d DU . .
Cl4 Cl 0.882(3) 0.0253(7) 0.5634(15) 0.435(12) Uani 1 1 d DU . .


_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 C18 1.957(13) . ?
Au1 N1 2.012(9) . ?
Au1 C1 2.059(14) . ?
Au1 C17 2.065(13) . ?
Au2 C27 1.995(13) . ?
Au2 P1 2.283(3) . ?
P1 C28 1.809(13) . ?
P1 C34 1.814(13) . ?
P1 C40 1.833(12) . ?
N1 C7 1.336(16) . ?
N1 C11 1.373(16) . ?
C1 C2 1.393(18) . ?
C1 C6 1.423(17) . ?
C2 C3 1.42(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.38(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.35(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.393(19) . ?
C5 H5 0.9300 . ?
C6 C7 1.475(19) . ?
C7 C8 1.400(17) . ?
C8 C9 1.37(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.37(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.377(18) . ?
C10 H10 0.9300 . ?
C11 C12 1.473(19) . ?
C12 C13 1.39(2) . ?
C12 C17 1.415(18) . ?
C13 C14 1.39(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.33(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.40(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.391(18) . ?
C16 H16 0.9300 . ?
C18 C19 1.199(18) . ?
C19 C20 1.444(18) . ?
C20 C21 1.363(19) . ?
C20 C25 1.37(2) . ?
C21 C22 1.371(18) . ?
C21 H21 0.9300 . ?
C22 C23 1.354(18) . ?
C22 H22 0.9300 . ?
C23 C24 1.35(2) . ?
C23 C26 1.456(17) . ?
C24 C25 1.37(2) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.200(17) . ?
C28 C33 1.399(17) . ?
C28 C29 1.402(17) . ?
C29 C30 1.38(2) . ?
C29 H29 0.9300 . ?
C30 C31 1.37(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.34(2) . ?
C31 H31 0.9300 . ?
C32 C33 1.39(2) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C39 1.38(2) . ?
C34 C35 1.388(19) . ?
C35 C36 1.40(2) . ?
C35 H35 0.9300 . ?
C36 C37 1.34(2) . ?
C36 H36 0.9300 . ?
C37 C38 1.34(2) . ?
C37 H37 0.9300 . ?
C38 C39 1.40(2) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C45 1.363(16) . ?
C40 C41 1.379(17) . ?
C41 C42 1.361(19) . ?
C41 H41 0.9300 . ?
C42 C43 1.37(2) . ?
C42 H42 0.9300 . ?
C43 C44 1.36(2) . ?
C43 H43 0.9300 . ?
C44 C45 1.391(17) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 Cl2 1.61(3) . ?
C46 Cl1 1.65(3) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 Cl4 1.62(3) . ?
C47 Cl3 1.66(4) . ?
C47 H47A 0.9700 . ?
C47 H47B 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
C18 Au1 N1 178.3(5) . . ?
C18 Au1 C1 100.5(6) . . ?
N1 Au1 C1 81.0(5) . . ?
C18 Au1 C17 97.5(5) . . ?
N1 Au1 C17 81.0(5) . . ?
C1 Au1 C17 162.0(5) . . ?
C27 Au2 P1 176.0(4) . . ?
C28 P1 C34 104.9(6) . . ?
C28 P1 C40 106.9(5) . . ?
C34 P1 C40 107.3(6) . . ?
C28 P1 Au2 111.8(4) . . ?
C34 P1 Au2 113.6(4) . . ?
C40 P1 Au2 111.8(4) . . ?
C7 N1 C11 125.2(11) . . ?
C7 N1 Au1 117.2(9) . . ?
C11 N1 Au1 117.5(8) . . ?
C2 C1 C6 119.2(13) . . ?
C2 C1 Au1 128.9(10) . . ?
C6 C1 Au1 111.8(10) . . ?
C1 C2 C3 119.6(13) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 118.8(14) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C5 C4 C3 123.0(14) . . ?
C5 C4 H4 118.5 . . ?
C3 C4 H4 118.5 . . ?
C4 C5 C6 119.2(13) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C1 120.1(13) . . ?
C5 C6 C7 124.6(12) . . ?
C1 C6 C7 115.3(12) . . ?
N1 C7 C8 117.3(13) . . ?
N1 C7 C6 114.7(11) . . ?
C8 C7 C6 128.0(13) . . ?
C9 C8 C7 119.5(13) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C10 C9 C8 120.6(13) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.8(15) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
N1 C11 C10 116.4(13) . . ?
N1 C11 C12 112.6(11) . . ?
C10 C11 C12 130.9(14) . . ?
C13 C12 C17 120.9(14) . . ?
C13 C12 C11 121.7(13) . . ?
C17 C12 C11 117.2(12) . . ?
C12 C13 C14 119.4(16) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C15 C14 C13 119.7(17) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 122.6(16) . . ?
C14 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C17 C16 C15 119.5(14) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C12 117.6(13) . . ?
C16 C17 Au1 130.8(11) . . ?
C12 C17 Au1 111.6(10) . . ?
C19 C18 Au1 175.9(13) . . ?
C18 C19 C20 173.4(16) . . ?
C21 C20 C25 115.8(12) . . ?
C21 C20 C19 120.6(12) . . ?
C25 C20 C19 123.5(13) . . ?
C20 C21 C22 122.3(14) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C23 C22 C21 121.2(13) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C24 C23 C22 116.9(13) . . ?
C24 C23 C26 123.8(13) . . ?
C22 C23 C26 119.3(12) . . ?
C23 C24 C25 122.1(16) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 H24 118.9 . . ?
C24 C25 C20 121.3(15) . . ?
C24 C25 H25 119.3 . . ?
C20 C25 H25 119.3 . . ?
C27 C26 C23 173.3(15) . . ?
C26 C27 Au2 169.9(13) . . ?
C33 C28 C29 117.3(12) . . ?
C33 C28 P1 124.2(10) . . ?
C29 C28 P1 118.5(10) . . ?
C30 C29 C28 121.5(14) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C31 C30 C29 118.9(17) . . ?
C31 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
C32 C31 C30 121.4(16) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C31 C32 C33 121.1(16) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C32 C33 C28 119.8(13) . . ?
C32 C33 H33 120.1 . . ?
C28 C33 H33 120.1 . . ?
C39 C34 C35 118.1(13) . . ?
C39 C34 P1 124.0(11) . . ?
C35 C34 P1 118.0(11) . . ?
C34 C35 C36 119.7(15) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C37 C36 C35 120.7(17) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C38 121.1(17) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C37 C38 C39 119.6(18) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C34 C39 C38 120.8(16) . . ?
C34 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C45 C40 C41 119.1(12) . . ?
C45 C40 P1 117.9(9) . . ?
C41 C40 P1 122.8(10) . . ?
C42 C41 C40 121.3(14) . . ?
C42 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?
C41 C42 C43 119.6(14) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
C44 C43 C42 119.5(14) . . ?
C44 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
C43 C44 C45 121.2(14) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 H44 119.4 . . ?
C40 C45 C44 119.0(12) . . ?
C40 C45 H45 120.5 . . ?
C44 C45 H45 120.5 . . ?
Cl2 C46 Cl1 117.9(19) . . ?
Cl2 C46 H46A 107.8 . . ?
Cl1 C46 H46A 107.8 . . ?
Cl2 C46 H46B 107.8 . . ?
Cl1 C46 H46B 107.8 . . ?
H46A C46 H46B 107.2 . . ?
Cl4 C47 Cl3 106(2) . . ?
Cl4 C47 H47A 110.6 . . ?
Cl3 C47 H47A 110.6 . . ?
Cl4 C47 H47B 110.6 . . ?
Cl3 C47 H47B 110.6 . . ?
H47A C47 H47B 108.7 . . ?

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
C1 Au1 N1 C7 -1.9(8) . . . . ?
C17 Au1 N1 C7 177.6(9) . . . . ?
C1 Au1 N1 C11 -179.3(9) . . . . ?
C17 Au1 N1 C11 0.2(8) . . . . ?
C18 Au1 C1 C2 2.0(12) . . . . ?
N1 Au1 C1 C2 -178.9(12) . . . . ?
C18 Au1 C1 C6 -178.0(9) . . . . ?
N1 Au1 C1 C6 1.1(8) . . . . ?
C17 Au1 C1 C6 0(2) . . . . ?
C6 C1 C2 C3 0.0(19) . . . . ?
Au1 C1 C2 C3 180.0(10) . . . . ?
C1 C2 C3 C4 0(2) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C3 C4 C5 C6 -1(2) . . . . ?
C4 C5 C6 C1 1(2) . . . . ?
C4 C5 C6 C7 -179.2(13) . . . . ?
C2 C1 C6 C5 -0.4(18) . . . . ?
Au1 C1 C6 C5 179.6(10) . . . . ?
C2 C1 C6 C7 179.7(11) . . . . ?
Au1 C1 C6 C7 -0.3(13) . . . . ?
C11 N1 C7 C8 1.0(18) . . . . ?
Au1 N1 C7 C8 -176.1(9) . . . . ?
C11 N1 C7 C6 179.4(10) . . . . ?
Au1 N1 C7 C6 2.3(13) . . . . ?
C5 C6 C7 N1 178.8(12) . . . . ?
C1 C6 C7 N1 -1.3(16) . . . . ?
C5 C6 C7 C8 -3(2) . . . . ?
C1 C6 C7 C8 176.9(13) . . . . ?
N1 C7 C8 C9 -2.8(19) . . . . ?
C6 C7 C8 C9 179.1(13) . . . . ?
C7 C8 C9 C10 2(2) . . . . ?
C8 C9 C10 C11 0(2) . . . . ?
C7 N1 C11 C10 1.1(17) . . . . ?
Au1 N1 C11 C10 178.2(9) . . . . ?
C7 N1 C11 C12 -177.6(11) . . . . ?
Au1 N1 C11 C12 -0.5(13) . . . . ?
C9 C10 C11 N1 -1.5(19) . . . . ?
C9 C10 C11 C12 176.9(13) . . . . ?
N1 C11 C12 C13 176.2(11) . . . . ?
C10 C11 C12 C13 -2(2) . . . . ?
N1 C11 C12 C17 0.6(15) . . . . ?
C10 C11 C12 C17 -177.8(13) . . . . ?
C17 C12 C13 C14 -4(2) . . . . ?
C11 C12 C13 C14 -179.0(13) . . . . ?
C12 C13 C14 C15 -1(2) . . . . ?
C13 C14 C15 C16 4(2) . . . . ?
C14 C15 C16 C17 -2(2) . . . . ?
C15 C16 C17 C12 -2.2(18) . . . . ?
C15 C16 C17 Au1 179.1(10) . . . . ?
C13 C12 C17 C16 5.0(18) . . . . ?
C11 C12 C17 C16 -179.3(11) . . . . ?
C13 C12 C17 Au1 -176.0(10) . . . . ?
C11 C12 C17 Au1 -0.4(14) . . . . ?
C18 Au1 C17 C16 -2.0(12) . . . . ?
N1 Au1 C17 C16 178.9(12) . . . . ?
C18 Au1 C17 C12 179.2(9) . . . . ?
N1 Au1 C17 C12 0.1(8) . . . . ?
C1 Au1 C17 C12 1.7(19) . . . . ?
C25 C20 C21 C22 -4(3) . . . . ?
C19 C20 C21 C22 178.9(16) . . . . ?
C20 C21 C22 C23 -2(3) . . . . ?
C21 C22 C23 C24 6(3) . . . . ?
C21 C22 C23 C26 -175.3(16) . . . . ?
C22 C23 C24 C25 -4(3) . . . . ?
C26 C23 C24 C25 177(2) . . . . ?
C23 C24 C25 C20 -1(4) . . . . ?
C21 C20 C25 C24 5(3) . . . . ?
C19 C20 C25 C24 -177(2) . . . . ?
C34 P1 C28 C33 -26.4(13) . . . . ?
C40 P1 C28 C33 87.3(12) . . . . ?
Au2 P1 C28 C33 -150.0(10) . . . . ?
C34 P1 C28 C29 154.8(10) . . . . ?
C40 P1 C28 C29 -91.5(10) . . . . ?
Au2 P1 C28 C29 31.2(11) . . . . ?
C33 C28 C29 C30 -1(2) . . . . ?
P1 C28 C29 C30 178.1(11) . . . . ?
C28 C29 C30 C31 0(2) . . . . ?
C29 C30 C31 C32 -1(3) . . . . ?
C30 C31 C32 C33 1(3) . . . . ?
C31 C32 C33 C28 -2(2) . . . . ?
C29 C28 C33 C32 1(2) . . . . ?
P1 C28 C33 C32 -177.5(11) . . . . ?
C28 P1 C34 C39 99.2(13) . . . . ?
C40 P1 C34 C39 -14.2(14) . . . . ?
Au2 P1 C34 C39 -138.4(12) . . . . ?
C28 P1 C34 C35 -81.1(11) . . . . ?
C40 P1 C34 C35 165.4(10) . . . . ?
Au2 P1 C34 C35 41.3(12) . . . . ?
C39 C34 C35 C36 -1(2) . . . . ?
P1 C34 C35 C36 179.2(12) . . . . ?
C34 C35 C36 C37 0(3) . . . . ?
C35 C36 C37 C38 0(3) . . . . ?
C36 C37 C38 C39 0(3) . . . . ?
C35 C34 C39 C38 1(2) . . . . ?
P1 C34 C39 C38 -179.2(14) . . . . ?
C37 C38 C39 C34 0(3) . . . . ?
C28 P1 C40 C45 156.5(10) . . . . ?
C34 P1 C40 C45 -91.4(10) . . . . ?
Au2 P1 C40 C45 33.8(10) . . . . ?
C28 P1 C40 C41 -28.2(13) . . . . ?
C34 P1 C40 C41 83.9(12) . . . . ?
Au2 P1 C40 C41 -150.9(10) . . . . ?
C45 C40 C41 C42 -6(2) . . . . ?
P1 C40 C41 C42 179.0(12) . . . . ?
C40 C41 C42 C43 2(3) . . . . ?
C41 C42 C43 C44 1(3) . . . . ?
C42 C43 C44 C45 -2(3) . . . . ?
C41 C40 C45 C44 5.3(19) . . . . ?
P1 C40 C45 C44 -179.3(10) . . . . ?
C43 C44 C45 C40 -2(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.520
_refine_diff_density_min         -1.824
_refine_diff_density_rms         0.156

# start Validation Reply Form
_vrf_PLAT002_shelxl              
;
PROBLEM: Number of Distance or Angle Restraints on AtSite          6
RESPONSE: One the dichloromethane molecule was showing slight disorder,
and high thermal motion. As a result, its bond parameters are constrained
to be similar to that of the other dichloromethane in the asymmetric unit. 
Thus six atoms (C46, C47, Cl1, Cl2, Cl3, Cl4) were restrained.
;
_vrf_PLAT003_shelxl              
;
PROBLEM: Number of Uiso or Uij Restrained Atom Sites ....          3
RESPONSE: The atoms C47, Cl3 and Cl4 were refined with Uiso restraints.
;
_vrf_PLAT083_shelxl              
;
PROBLEM: SHELXL Second Parameter in WGHT Unusually Large.      33.31
RESPONSE: This may be due to the large size of crystal used.
;
_vrf_PLAT128_shelxl              
;
PROBLEM: Alternate Setting of Space-group P21/c   .......      P21/n
RESPONSE: 
;
_vrf_PLAT234_shelxl              
;
PROBLEM: Large Hirshfeld Difference C36    --  C37     ..       0.21 Ang.
RESPONSE: 
;
_vrf_PLAT241_shelxl              
;
PROBLEM: Check High      Ueq as Compared to Neighbors for        C24
Check High      Ueq as Compared to Neighbors for        C25
RESPONSE: 
;
_vrf_PLAT242_shelxl              
;
PROBLEM: 
Check Low       Ueq as Compared to Neighbors for        C20
Check Low       Ueq as Compared to Neighbors for        C23
RESPONSE: This is because the atoms C20 and C23 are the pivot atoms of 
phenyl ring, while atoms C21, C22, C24 and C25 may be rotated about the
axis running through the atoms C20 and C23. as a result, the atoms C20 
and C23 are showing much smaller Ueq in comparison to neighbouring atoms.
;
_vrf_PLAT243_shelxl              
;
PROBLEM: High  'Solvent' Ueq as Compared to Neighbors of         C47
RESPONSE: The dichloromethane molecules is showing disorderness at the
ambient temperature of 23 degree Celcius. unfortunately, the disorder
could not be resolved very well at this temperature.
;
_vrf_PLAT244_shelxl              
;
PROBLEM: Low   'Solvent' Ueq as Compared to Neighbors of         C46
RESPONSE: The dichloromethane molecules is showing disorderness at the
ambient temperature of 23 degree Celcius. unfortunately, the disorder
could not be resolved very well at this temperature.
;
_vrf_PLAT334_shelxl              
;
PROBLEM: Small Average Benzene  C-C Dist. C20    -C25           1.36 Ang.
RESPONSE: 
;
_vrf_PLAT342_shelxl              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0215 Ang
RESPONSE: 
;
_vrf_PLAT371_shelxl              
;
PROBLEM: 
Long   C(sp2)-C(sp1) Bond  C19    -   C20    ...       1.44 Ang.
Long   C(sp2)-C(sp1) Bond  C23    -   C26    ...       1.46 Ang.
RESPONSE: 
;
_vrf_PLAT732_shelxl              
;
PROBLEM: Angle   Calc      106(5), Rep      106(2) ......       2.50 su-Ra
              CL4  -C47  -CL3     1.555   1.555   1.555      #        150
RESPONSE: This may be due to the bond distance and bond angle constraints 
applied on the molecule which may lead to large co-variances which is not
accessible by the validation software. 
;
_vrf_PLAT860_shelxl              
;
PROBLEM: Note: Number of Least-Squares Restraints .......         21
RESPONSE: A total of 21 restraints have been used in the refinement. 
Eighteen restraints were related to the anisotopic refinement of the
atoms Cl3, Cl4 and C47 using isotropic standard uncertainty of 0.01,
six restraints for each atom. The other three restraints were used in 
restraining the bond distances of the two dichloromethane molecules
to be the same.
;
_vrf_PLAT906_shelxl              
;
PROBLEM: 
Large K value in the Analysis of Variance ......      9.459
Large K value in the Analysis of Variance ......      2.021
RESPONSE: This may be due to the large size of the crystal, 0.60 mm in 
one dimension.
;
_vrf_PLAT909_shelxl              
;
PROBLEM: Percentage of Observed Data at Theta(Max) still          57 Perc.
RESPONSE: 
;
_vrf_PLAT910_shelxl              
;
PROBLEM: Missing # of FCF Reflections Below Th(Min) .....          8
RESPONSE: The reflections may be overlap with the beam stop or were along
the axial direction.
;
_vrf_PLAT911_shelxl              
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L=  0.595         38
RESPONSE: 
;
_vrf_PLAT971_shelxl              
;
PROBLEM: 
Large Calcd. Non-Metal Positive Residual Density       1.84 eA-3
Large Calcd. Non-Metal Positive Residual Density       1.66 eA-3
RESPONSE: 
;
_vrf_PLAT972_shelxl              
;
PROBLEM: 
Large Calcd. Non-Metal Negative Residual Density      -2.35 eA-3
Large Calcd. Non-Metal Negative Residual Density      -2.17 eA-3
Large Calcd. Non-Metal Negative Residual Density      -1.63 eA-3
RESPONSE: 
;
####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1046321'
_audit_update_record             
;
2015-01-30 deposited with the CCDC.
2015-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H36 Au2 N O3 P'
_chemical_formula_sum            'C48 H36 Au2 N O3 P'
_chemical_formula_weight         1099.68

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'
N N 0.0061 0.0033 '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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  ' -C 2yc'
_symmetry_Int_Tables_number      15

loop_
_symmetry_equiv_pos_as_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'
'-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                   14.402(3)
_cell_length_b                   14.505(3)
_cell_length_c                   39.229(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.194(4)
_cell_angle_gamma                90.00
_cell_volume                     8065(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    19849
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      25.03

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4224
_exptl_absorpt_coefficient_mu    7.350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0960
_exptl_absorpt_correction_T_max  0.4052
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        0
_diffrn_reflns_number            19849
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         25.03
_reflns_number_total             7097
_reflns_number_gt                5572
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'SMART (Bruker, 1998)'
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL (Sheldrick, 2008)'

_refine_special_details          
; 
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0519P)²+56.5739P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7097
_refine_ls_number_parameters     499
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_ref         0.1280
_refine_ls_wR_factor_gt          0.1204
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_restrained_S_all      1.148
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.59793(3) 0.60646(3) 0.490647(11) 0.05704(15) Uani 1 1 d . . .
Au2 Au 0.31302(3) 0.00574(3) 0.289143(11) 0.05596(14) Uani 1 1 d . . .
P1 P 0.24929(19) -0.10552(17) 0.25091(7) 0.0516(6) Uani 1 1 d . . .
O1 O -0.1108(6) 0.0200(6) 0.1645(3) 0.096(3) Uani 1 1 d . . .
O2 O 0.4827(6) -0.2135(7) 0.1465(2) 0.091(3) Uani 1 1 d . . .
O3 O 0.1743(6) -0.4165(6) 0.3422(2) 0.086(3) Uani 1 1 d . . .
N1 N 0.6355(7) 0.7218(6) 0.5179(2) 0.059(2) Uani 1 1 d . . .
C1 C 0.7194(8) 0.5601(8) 0.5207(3) 0.063(3) Uani 1 1 d . . .
C2 C 0.7623(10) 0.4730(9) 0.5232(3) 0.072(3) Uani 1 1 d . . .
H2 H 0.7339 0.4251 0.5094 0.086 Uiso 1 1 calc R . .
C3 C 0.8460(11) 0.4569(12) 0.5458(4) 0.095(4) Uani 1 1 d . . .
H3 H 0.8725 0.3982 0.5473 0.114 Uiso 1 1 calc R . .
C4 C 0.8897(11) 0.5264(12) 0.5659(4) 0.090(4) Uani 1 1 d . . .
H4 H 0.9469 0.5153 0.5805 0.108 Uiso 1 1 calc R . .
C5 C 0.8502(12) 0.6128(11) 0.5648(4) 0.093(4) Uani 1 1 d . . .
H5 H 0.8801 0.6594 0.5789 0.112 Uiso 1 1 calc R . .
C6 C 0.7646(9) 0.6311(8) 0.5423(3) 0.066(3) Uani 1 1 d . . .
C7 C 0.7166(10) 0.7199(7) 0.5398(3) 0.066(3) Uani 1 1 d . . .
C8 C 0.7446(11) 0.8006(10) 0.5594(4) 0.091(5) Uani 1 1 d . . .
H8 H 0.8004 0.8028 0.5755 0.109 Uiso 1 1 calc R . .
C9 C 0.6839(14) 0.8768(9) 0.5533(4) 0.097(5) Uani 1 1 d . . .
H9 H 0.7008 0.9310 0.5655 0.116 Uiso 1 1 calc R . .
C10 C 0.6012(12) 0.8746(9) 0.5303(4) 0.090(4) Uani 1 1 d . . .
H10 H 0.5630 0.9267 0.5271 0.108 Uiso 1 1 calc R . .
C11 C 0.5734(11) 0.7943(7) 0.5112(4) 0.082(5) Uani 1 1 d . . .
C12 C 0.4929(10) 0.7779(8) 0.4850(4) 0.074(4) Uani 1 1 d . . .
C13 C 0.4214(12) 0.8427(9) 0.4744(5) 0.094(5) Uani 1 1 d . . .
H13 H 0.4257 0.9012 0.4844 0.113 Uiso 1 1 calc R . .
C14 C 0.3445(13) 0.8204(12) 0.4493(5) 0.111(6) Uani 1 1 d . . .
H14 H 0.2974 0.8640 0.4428 0.133 Uiso 1 1 calc R . .
C15 C 0.3364(11) 0.7367(11) 0.4340(5) 0.102(5) Uani 1 1 d . . .
H15 H 0.2847 0.7230 0.4170 0.123 Uiso 1 1 calc R . .
C16 C 0.4068(10) 0.6709(10) 0.4442(4) 0.082(4) Uani 1 1 d . . .
H16 H 0.4003 0.6129 0.4340 0.098 Uiso 1 1 calc R . .
C17 C 0.4851(9) 0.6890(7) 0.4688(3) 0.068(3) Uani 1 1 d . . .
C18 C 0.5626(8) 0.4962(7) 0.4624(3) 0.055(2) Uani 1 1 d . . .
C19 C 0.5407(8) 0.4302(7) 0.4442(3) 0.054(3) Uani 1 1 d . . .
C20 C 0.5044(7) 0.3556(6) 0.4210(2) 0.045(2) Uani 1 1 d . . .
C21 C 0.4130(7) 0.3566(7) 0.4042(3) 0.051(2) Uani 1 1 d . . .
H21 H 0.3734 0.4044 0.4084 0.061 Uiso 1 1 calc R . .
C22 C 0.3787(7) 0.2886(7) 0.3814(3) 0.054(2) Uani 1 1 d . . .
H22 H 0.3158 0.2905 0.3705 0.065 Uiso 1 1 calc R . .
C23 C 0.4355(7) 0.2163(6) 0.3739(2) 0.047(2) Uani 1 1 d . . .
C24 C 0.5271(8) 0.2145(6) 0.3917(3) 0.056(3) Uani 1 1 d . . .
H24 H 0.5665 0.1663 0.3878 0.068 Uiso 1 1 calc R . .
C25 C 0.5614(8) 0.2818(7) 0.4150(3) 0.058(3) Uani 1 1 d . . .
H25 H 0.6232 0.2783 0.4268 0.070 Uiso 1 1 calc R . .
C26 C 0.3999(8) 0.1483(7) 0.3482(3) 0.057(3) Uani 1 1 d . . .
C27 C 0.3670(7) 0.0954(7) 0.3246(3) 0.059(3) Uani 1 1 d . . .
C28 C 0.1393(7) -0.0718(6) 0.2242(3) 0.047(2) Uani 1 1 d . . .
C29 C 0.1024(10) 0.0144(8) 0.2277(4) 0.089(4) Uani 1 1 d . . .
H29 H 0.1337 0.0541 0.2445 0.107 Uiso 1 1 calc R . .
C30 C 0.0209(10) 0.0432(9) 0.2073(4) 0.106(6) Uani 1 1 d . . .
H30 H -0.0009 0.1026 0.2099 0.127 Uiso 1 1 calc R . .
C31 C -0.0291(8) -0.0132(7) 0.1830(3) 0.063(3) Uani 1 1 d . . .
C32 C 0.0082(8) -0.0985(8) 0.1787(3) 0.068(3) Uani 1 1 d . . .
H32 H -0.0231 -0.1380 0.1618 0.082 Uiso 1 1 calc R . .
C33 C 0.0905(8) -0.1261(8) 0.1987(3) 0.067(3) Uani 1 1 d . . .
H33 H 0.1144 -0.1841 0.1949 0.080 Uiso 1 1 calc R . .
C34 C -0.1678(10) -0.0363(11) 0.1404(4) 0.095(5) Uani 1 1 d . . .
H34A H -0.2259 -0.0049 0.1317 0.143 Uiso 1 1 calc R . .
H34B H -0.1812 -0.0927 0.1514 0.143 Uiso 1 1 calc R . .
H34C H -0.1355 -0.0500 0.1216 0.143 Uiso 1 1 calc R . .
C35 C 0.3263(7) -0.1432(6) 0.2220(3) 0.050(2) Uani 1 1 d . . .
C36 C 0.3937(8) -0.0824(8) 0.2141(3) 0.066(3) Uani 1 1 d . . .
H36 H 0.4029 -0.0265 0.2258 0.079 Uiso 1 1 calc R . .
C37 C 0.4481(8) -0.1034(8) 0.1890(3) 0.071(3) Uani 1 1 d . . .
H37 H 0.4924 -0.0615 0.1838 0.085 Uiso 1 1 calc R . .
C38 C 0.4353(8) -0.1862(9) 0.1723(3) 0.068(3) Uani 1 1 d . . .
C39 C 0.3687(8) -0.2489(7) 0.1794(3) 0.065(3) Uani 1 1 d . . .
H39 H 0.3599 -0.3047 0.1676 0.078 Uiso 1 1 calc R . .
C40 C 0.3151(7) -0.2272(7) 0.2046(3) 0.058(3) Uani 1 1 d . . .
H40 H 0.2712 -0.2695 0.2099 0.070 Uiso 1 1 calc R . .
C41 C 0.5498(12) -0.1477(13) 0.1378(4) 0.121(6) Uani 1 1 d . . .
H41A H 0.5784 -0.1718 0.1193 0.181 Uiso 1 1 calc R . .
H41B H 0.5977 -0.1364 0.1577 0.181 Uiso 1 1 calc R . .
H41C H 0.5180 -0.0910 0.1305 0.181 Uiso 1 1 calc R . .
C42 C 0.2245(7) -0.2081(7) 0.2745(3) 0.053(2) Uani 1 1 d . . .
C43 C 0.2974(10) -0.2586(10) 0.2930(4) 0.100(5) Uani 1 1 d . . .
H43 H 0.3583 -0.2457 0.2896 0.120 Uiso 1 1 calc R . .
C44 C 0.2861(9) -0.3263(10) 0.3160(4) 0.086(4) Uani 1 1 d . . .
H44 H 0.3381 -0.3566 0.3285 0.103 Uiso 1 1 calc R . .
C45 C 0.1962(9) -0.3492(7) 0.3204(3) 0.064(3) Uani 1 1 d . . .
C46 C 0.1220(9) -0.3039(9) 0.3013(4) 0.091(5) Uani 1 1 d . . .
H46 H 0.0608 -0.3203 0.3034 0.109 Uiso 1 1 calc R . .
C47 C 0.1364(8) -0.2332(8) 0.2788(4) 0.076(4) Uani 1 1 d . . .
H47 H 0.0845 -0.2025 0.2664 0.091 Uiso 1 1 calc R . .
C48 C 0.2497(10) -0.4702(9) 0.3595(4) 0.089(4) Uani 1 1 d . . .
H48A H 0.2264 -0.5139 0.3743 0.133 Uiso 1 1 calc R . .
H48B H 0.2955 -0.4309 0.3731 0.133 Uiso 1 1 calc R . .
H48C H 0.2787 -0.5025 0.3427 0.133 Uiso 1 1 calc R . .


_geom_special_details            
; 
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C18 1.959(10) . ?
Au1 N1 2.007(8) . ?
Au1 C1 2.042(13) . ?
Au1 C17 2.078(13) . ?
Au2 C27 1.962(11) . ?
Au2 P1 2.282(3) . ?
P1 C35 1.805(10) . ?
P1 C28 1.806(10) . ?
P1 C42 1.820(10) . ?
O1 C31 1.357(14) . ?
O1 C34 1.402(16) . ?
O2 C38 1.376(13) . ?
O2 C41 1.442(18) . ?
O3 C45 1.372(13) . ?
O3 C48 1.409(15) . ?
N1 C7 1.323(15) . ?
N1 C11 1.375(16) . ?
C1 C2 1.402(16) . ?
C1 C6 1.417(15) . ?
C2 C3 1.38(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.36(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.37(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.408(19) . ?
C5 H5 0.9300 . ?
C6 C7 1.456(17) . ?
C7 C8 1.420(16) . ?
C8 C9 1.40(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.36(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.403(17) . ?
C10 H10 0.9300 . ?
C11 C12 1.428(19) . ?
C12 C13 1.402(19) . ?
C12 C17 1.433(15) . ?
C13 C14 1.38(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.35(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.398(19) . ?
C15 H15 0.9300 . ?
C16 C17 1.373(18) . ?
C16 H16 0.9300 . ?
C18 C19 1.204(14) . ?
C19 C20 1.450(14) . ?
C20 C21 1.364(14) . ?
C20 C25 1.395(13) . ?
C21 C22 1.367(14) . ?
C21 H21 0.9300 . ?
C22 C23 1.393(13) . ?
C22 H22 0.9300 . ?
C23 C24 1.379(14) . ?
C23 C26 1.436(14) . ?
C24 C25 1.368(14) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.232(14) . ?
C28 C33 1.365(14) . ?
C28 C29 1.375(14) . ?
C29 C30 1.364(18) . ?
C29 H29 0.9300 . ?
C30 C31 1.360(17) . ?
C30 H30 0.9300 . ?
C31 C32 1.372(15) . ?
C32 C33 1.362(15) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.387(14) . ?
C35 C40 1.391(13) . ?
C36 C37 1.396(15) . ?
C36 H36 0.9300 . ?
C37 C38 1.365(16) . ?
C37 H37 0.9300 . ?
C38 C39 1.386(16) . ?
C39 C40 1.394(15) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C47 1.360(14) . ?
C42 C43 1.377(16) . ?
C43 C44 1.363(17) . ?
C43 H43 0.9300 . ?
C44 C45 1.376(16) . ?
C44 H44 0.9300 . ?
C45 C46 1.360(16) . ?
C46 C47 1.393(16) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?

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
C18 Au1 N1 177.7(4) . . ?
C18 Au1 C1 99.6(4) . . ?
N1 Au1 C1 81.1(4) . . ?
C18 Au1 C17 97.5(5) . . ?
N1 Au1 C17 81.8(5) . . ?
C1 Au1 C17 162.8(5) . . ?
C27 Au2 P1 176.0(3) . . ?
C35 P1 C28 106.9(5) . . ?
C35 P1 C42 105.6(4) . . ?
C28 P1 C42 106.6(5) . . ?
C35 P1 Au2 114.0(3) . . ?
C28 P1 Au2 113.5(3) . . ?
C42 P1 Au2 109.7(3) . . ?
C31 O1 C34 120.2(10) . . ?
C38 O2 C41 115.2(11) . . ?
C45 O3 C48 116.8(10) . . ?
C7 N1 C11 127.5(10) . . ?
C7 N1 Au1 116.9(8) . . ?
C11 N1 Au1 115.6(9) . . ?
C2 C1 C6 117.5(12) . . ?
C2 C1 Au1 131.2(9) . . ?
C6 C1 Au1 111.2(9) . . ?
C3 C2 C1 121.4(12) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C4 C3 C2 120.4(15) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.6(15) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 120.3(13) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 119.8(13) . . ?
C5 C6 C7 124.2(12) . . ?
C1 C6 C7 116.1(12) . . ?
N1 C7 C8 117.9(12) . . ?
N1 C7 C6 114.6(10) . . ?
C8 C7 C6 127.3(14) . . ?
C9 C8 C7 116.7(14) . . ?
C9 C8 H8 121.7 . . ?
C7 C8 H8 121.7 . . ?
C10 C9 C8 122.6(12) . . ?
C10 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
C9 C10 C11 120.4(15) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
N1 C11 C10 114.8(15) . . ?
N1 C11 C12 115.2(10) . . ?
C10 C11 C12 129.9(14) . . ?
C13 C12 C11 124.1(13) . . ?
C13 C12 C17 118.5(14) . . ?
C11 C12 C17 117.4(12) . . ?
C14 C13 C12 120.4(14) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 121.5(16) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 119.1(18) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C17 C16 C15 122.3(14) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
C16 C17 C12 118.3(13) . . ?
C16 C17 Au1 131.7(9) . . ?
C12 C17 Au1 109.9(11) . . ?
C19 C18 Au1 177.9(9) . . ?
C18 C19 C20 173.7(12) . . ?
C21 C20 C25 118.2(9) . . ?
C21 C20 C19 120.4(9) . . ?
C25 C20 C19 121.4(9) . . ?
C22 C21 C20 121.0(9) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C23 121.6(10) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C24 C23 C22 116.9(9) . . ?
C24 C23 C26 122.2(9) . . ?
C22 C23 C26 120.9(9) . . ?
C25 C24 C23 121.6(9) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C24 C25 C20 120.5(10) . . ?
C24 C25 H25 119.7 . . ?
C20 C25 H25 119.7 . . ?
C27 C26 C23 175.2(11) . . ?
C26 C27 Au2 176.4(10) . . ?
C33 C28 C29 116.2(10) . . ?
C33 C28 P1 123.6(8) . . ?
C29 C28 P1 120.2(9) . . ?
C30 C29 C28 121.7(12) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C29 C30 C31 121.4(12) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
O1 C31 C30 117.5(11) . . ?
O1 C31 C32 125.1(11) . . ?
C30 C31 C32 117.3(12) . . ?
C33 C32 C31 120.9(11) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C28 122.3(10) . . ?
C32 C33 H33 118.8 . . ?
C28 C33 H33 118.8 . . ?
O1 C34 H34A 109.5 . . ?
O1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 118.2(9) . . ?
C36 C35 P1 118.7(7) . . ?
C40 C35 P1 122.9(8) . . ?
C35 C36 C37 121.4(11) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C38 C37 C36 119.1(11) . . ?
C38 C37 H37 120.5 . . ?
C36 C37 H37 120.5 . . ?
C37 C38 O2 124.3(12) . . ?
C37 C38 C39 121.4(10) . . ?
O2 C38 C39 114.3(11) . . ?
C38 C39 C40 119.0(10) . . ?
C38 C39 H39 120.5 . . ?
C40 C39 H39 120.5 . . ?
C35 C40 C39 121.0(10) . . ?
C35 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
O2 C41 H41A 109.5 . . ?
O2 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O2 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C47 C42 C43 115.7(10) . . ?
C47 C42 P1 123.6(9) . . ?
C43 C42 P1 120.2(8) . . ?
C44 C43 C42 124.3(12) . . ?
C44 C43 H43 117.8 . . ?
C42 C43 H43 117.8 . . ?
C43 C44 C45 118.8(12) . . ?
C43 C44 H44 120.6 . . ?
C45 C44 H44 120.6 . . ?
C46 C45 O3 116.2(11) . . ?
C46 C45 C44 118.7(11) . . ?
O3 C45 C44 125.1(11) . . ?
C45 C46 C47 120.9(11) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 H46 119.5 . . ?
C42 C47 C46 121.5(11) . . ?
C42 C47 H47 119.2 . . ?
C46 C47 H47 119.2 . . ?
O3 C48 H48A 109.5 . . ?
O3 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O3 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
C1 Au1 N1 C7 3.2(7) . . . . ?
C17 Au1 N1 C7 -177.2(8) . . . . ?
C1 Au1 N1 C11 -177.2(7) . . . . ?
C17 Au1 N1 C11 2.4(7) . . . . ?
C18 Au1 C1 C2 -5.2(11) . . . . ?
N1 Au1 C1 C2 177.0(10) . . . . ?
C17 Au1 C1 C2 175.4(11) . . . . ?
C18 Au1 C1 C6 175.4(7) . . . . ?
N1 Au1 C1 C6 -2.4(7) . . . . ?
C17 Au1 C1 C6 -4.0(17) . . . . ?
C6 C1 C2 C3 -0.4(16) . . . . ?
Au1 C1 C2 C3 -179.8(9) . . . . ?
C1 C2 C3 C4 -1(2) . . . . ?
C2 C3 C4 C5 2(2) . . . . ?
C3 C4 C5 C6 -1(2) . . . . ?
C4 C5 C6 C1 -0.3(17) . . . . ?
C4 C5 C6 C7 178.7(11) . . . . ?
C2 C1 C6 C5 1.0(15) . . . . ?
Au1 C1 C6 C5 -179.4(8) . . . . ?
C2 C1 C6 C7 -178.1(9) . . . . ?
Au1 C1 C6 C7 1.5(11) . . . . ?
C11 N1 C7 C8 0.6(15) . . . . ?
Au1 N1 C7 C8 -179.8(7) . . . . ?
C11 N1 C7 C6 177.2(9) . . . . ?
Au1 N1 C7 C6 -3.3(11) . . . . ?
C5 C6 C7 N1 -177.9(10) . . . . ?
C1 C6 C7 N1 1.1(13) . . . . ?
C5 C6 C7 C8 -1.8(17) . . . . ?
C1 C6 C7 C8 177.3(10) . . . . ?
N1 C7 C8 C9 -1.1(16) . . . . ?
C6 C7 C8 C9 -177.2(10) . . . . ?
C7 C8 C9 C10 0.9(19) . . . . ?
C8 C9 C10 C11 0(2) . . . . ?
C7 N1 C11 C10 0.1(15) . . . . ?
Au1 N1 C11 C10 -179.4(8) . . . . ?
C7 N1 C11 C12 177.4(10) . . . . ?
Au1 N1 C11 C12 -2.2(11) . . . . ?
C9 C10 C11 N1 -0.3(17) . . . . ?
C9 C10 C11 C12 -177.1(12) . . . . ?
N1 C11 C12 C13 179.9(11) . . . . ?
C10 C11 C12 C13 -3(2) . . . . ?
N1 C11 C12 C17 0.4(14) . . . . ?
C10 C11 C12 C17 177.1(11) . . . . ?
C11 C12 C13 C14 -178.5(13) . . . . ?
C17 C12 C13 C14 1(2) . . . . ?
C12 C13 C14 C15 -1(2) . . . . ?
C13 C14 C15 C16 1(2) . . . . ?
C14 C15 C16 C17 -1(2) . . . . ?
C15 C16 C17 C12 1.6(18) . . . . ?
C15 C16 C17 Au1 177.4(10) . . . . ?
C13 C12 C17 C16 -1.5(16) . . . . ?
C11 C12 C17 C16 178.1(10) . . . . ?
C13 C12 C17 Au1 -178.1(9) . . . . ?
C11 C12 C17 Au1 1.5(12) . . . . ?
C18 Au1 C17 C16 4.2(11) . . . . ?
N1 Au1 C17 C16 -178.0(11) . . . . ?
C1 Au1 C17 C16 -176.4(11) . . . . ?
C18 Au1 C17 C12 -179.8(7) . . . . ?
N1 Au1 C17 C12 -2.0(7) . . . . ?
C1 Au1 C17 C12 -0.4(17) . . . . ?
C25 C20 C21 C22 -1.7(14) . . . . ?
C19 C20 C21 C22 177.6(9) . . . . ?
C20 C21 C22 C23 -0.9(15) . . . . ?
C21 C22 C23 C24 2.6(15) . . . . ?
C21 C22 C23 C26 -176.3(9) . . . . ?
C22 C23 C24 C25 -1.7(15) . . . . ?
C26 C23 C24 C25 177.2(10) . . . . ?
C23 C24 C25 C20 -0.9(16) . . . . ?
C21 C20 C25 C24 2.6(15) . . . . ?
C19 C20 C25 C24 -176.7(9) . . . . ?
C35 P1 C28 C33 51.0(10) . . . . ?
C42 P1 C28 C33 -61.6(10) . . . . ?
Au2 P1 C28 C33 177.6(8) . . . . ?
C35 P1 C28 C29 -125.9(10) . . . . ?
C42 P1 C28 C29 121.6(10) . . . . ?
Au2 P1 C28 C29 0.7(11) . . . . ?
C33 C28 C29 C30 1(2) . . . . ?
P1 C28 C29 C30 178.0(13) . . . . ?
C28 C29 C30 C31 2(3) . . . . ?
C34 O1 C31 C30 -176.8(14) . . . . ?
C34 O1 C31 C32 5.0(19) . . . . ?
C29 C30 C31 O1 178.1(15) . . . . ?
C29 C30 C31 C32 -4(2) . . . . ?
O1 C31 C32 C33 -179.6(12) . . . . ?
C30 C31 C32 C33 2.2(19) . . . . ?
C31 C32 C33 C28 0.8(19) . . . . ?
C29 C28 C33 C32 -2.3(18) . . . . ?
P1 C28 C33 C32 -179.3(9) . . . . ?
C28 P1 C35 C36 99.3(9) . . . . ?
C42 P1 C35 C36 -147.4(9) . . . . ?
Au2 P1 C35 C36 -27.0(10) . . . . ?
C28 P1 C35 C40 -74.2(10) . . . . ?
C42 P1 C35 C40 39.1(10) . . . . ?
Au2 P1 C35 C40 159.5(8) . . . . ?
C40 C35 C36 C37 1.2(17) . . . . ?
P1 C35 C36 C37 -172.6(10) . . . . ?
C35 C36 C37 C38 -1.0(19) . . . . ?
C36 C37 C38 O2 178.2(11) . . . . ?
C36 C37 C38 C39 1.0(19) . . . . ?
C41 O2 C38 C37 0.3(18) . . . . ?
C41 O2 C38 C39 177.7(12) . . . . ?
C37 C38 C39 C40 -1.1(18) . . . . ?
O2 C38 C39 C40 -178.6(10) . . . . ?
C36 C35 C40 C39 -1.4(16) . . . . ?
P1 C35 C40 C39 172.2(9) . . . . ?
C38 C39 C40 C35 1.3(17) . . . . ?
C35 P1 C42 C47 -132.2(10) . . . . ?
C28 P1 C42 C47 -18.7(11) . . . . ?
Au2 P1 C42 C47 104.6(10) . . . . ?
C35 P1 C42 C43 56.3(12) . . . . ?
C28 P1 C42 C43 169.8(11) . . . . ?
Au2 P1 C42 C43 -66.9(11) . . . . ?
C47 C42 C43 C44 -4(2) . . . . ?
P1 C42 C43 C44 168.3(13) . . . . ?
C42 C43 C44 C45 3(2) . . . . ?
C48 O3 C45 C46 173.7(12) . . . . ?
C48 O3 C45 C44 -4.7(18) . . . . ?
C43 C44 C45 C46 1(2) . . . . ?
C43 C44 C45 O3 179.1(13) . . . . ?
O3 C45 C46 C47 178.9(13) . . . . ?
C44 C45 C46 C47 -3(2) . . . . ?
C43 C42 C47 C46 2(2) . . . . ?
P1 C42 C47 C46 -170.0(11) . . . . ?
C45 C46 C47 C42 1(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.414
_refine_diff_density_min         -1.472
_refine_diff_density_rms         0.147

# start Validation Reply Form
_vrf_PLAT083_shelxl              
;
PROBLEM: SHELXL Second Parameter in WGHT Unusually Large.      56.57
RESPONSE: 
;
_vrf_PLAT234_shelxl              
;
PROBLEM: 
Large Hirshfeld Difference O2     --  C41     ..       0.20 Ang.
Large Hirshfeld Difference C5     --  C6      ..       0.16 Ang.
Large Hirshfeld Difference C9     --  C10     ..       0.19 Ang.
Large Hirshfeld Difference C11    --  C12     ..       0.22 Ang.
Large Hirshfeld Difference C42    --  C43     ..       0.19 Ang.
Large Hirshfeld Difference C43    --  C44     ..       0.19 Ang.
RESPONSE: 
;
_vrf_PLAT241_shelxl              
;
PROBLEM: 
Check High      Ueq as Compared to Neighbors for        C43
Check High      Ueq as Compared to Neighbors for         O1
Check High      Ueq as Compared to Neighbors for        C30
Check High      Ueq as Compared to Neighbors for        C46
RESPONSE: 
;
_vrf_PLAT242_shelxl              
;
PROBLEM: 
Check Low       Ueq as Compared to Neighbors for        C28
Check Low       Ueq as Compared to Neighbors for        C31
Check Low       Ueq as Compared to Neighbors for        C42
Check Low       Ueq as Compared to Neighbors for        C45
RESPONSE: 
;
_vrf_PLAT334_shelxl              
;
PROBLEM: 
Small Average Benzene  C-C Dist. C28    -C33           1.37 Ang.
Small Average Benzene  C-C Dist. C42    -C47           1.37 Ang.
RESPONSE: This might be due to the ambient temperature data collection
which resulted in larger thermal motion of atoms.
;
_vrf_PLAT342_shelxl              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0175 Ang
RESPONSE: This might be due to the ambient temperature data collection
which resulted in larger thermal motion of atoms.
;
_vrf_PLAT371_shelxl              
;
PROBLEM: 
Long   C(sp2)-C(sp1) Bond  C19    -   C20    ...       1.45 Ang.
Long   C(sp2)-C(sp1) Bond  C23    -   C26    ...       1.44 Ang.
RESPONSE: 
;
_vrf_PLAT906_shelxl              
;
PROBLEM: 
Large K value in the Analysis of Variance ......      8.692
Large K value in the Analysis of Variance ......      2.135
RESPONSE: This may be related to the big crystal size used.
;
_vrf_PLAT909_shelxl              
;
PROBLEM: Percentage of Observed Data at Theta(Max) still          56 Perc.
RESPONSE: 
;
_vrf_PLAT910_shelxl              
;
PROBLEM: Missing # of FCF Reflections Below Th(Min) .....          8
RESPONSE: The reflections may be overlap with the beam stop or were along
the axial direction.
;
_vrf_PLAT911_shelxl              
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L=  0.595         18
RESPONSE: 
;
_vrf_PLAT972_shelxl              
;
PROBLEM: Large Calcd. Non-Metal Negative Residual Density      -2.02 eA-3
RESPONSE: 
;
_vrf_PLAT_shelxl                 
;
PROBLEM: 
RESPONSE: 
;
