# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1566425'
_audit_update_record             
;
2017-08-02 deposited with the CCDC.
2017-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            None
_chemical_melting_point          None
_chemical_formula_moiety         'C20 H15 F3 N O P'
_chemical_formula_sum            'C20 H15 F3 N O P'
_chemical_formula_weight         373.30

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.050(2)
_cell_length_b                   10.383(3)
_cell_length_c                   10.614(3)
_cell_angle_alpha                104.413(3)
_cell_angle_beta                 108.914(2)
_cell_angle_gamma                98.323(2)
_cell_volume                     885.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    3430
_cell_measurement_theta_min      4.909
_cell_measurement_theta_max      50.784

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             384
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9450
_exptl_absorpt_correction_T_max  0.9772
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      110(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  'BRUKE APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4478
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         28.52
_reflns_number_total             4478
_reflns_number_gt                3230
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX-II'
_computing_cell_refinement       'Bruker APEX-II'
_computing_data_reduction        'Bruker APEX-II'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0340P)²+0.7257P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4478
_refine_ls_number_parameters     239
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.1099
_refine_ls_wR_factor_gt          0.0946
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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
P1 P 0.26099(6) 0.95792(5) 0.15336(6) 0.02253(13) Uani 1 1 d . . .
N1 N 0.5317(2) 1.14763(17) 0.13778(18) 0.0226(4) Uani 1 1 d . . .
O1 O 0.74053(17) 1.33103(15) 0.28697(16) 0.0334(4) Uani 1 1 d . . .
F3 F 0.60318(17) 1.40824(15) 0.03691(15) 0.0467(4) Uani 1 1 d . . .
F2 F 0.53263(19) 1.48714(15) 0.20880(15) 0.0516(4) Uani 1 1 d . . .
C7 C 0.1678(2) 0.83438(19) 0.2179(2) 0.0200(4) Uani 1 1 d . . .
C1 C 0.2696(2) 1.12276(19) 0.2709(2) 0.0212(4) Uani 1 1 d . . .
C6 C 0.4008(2) 1.2006(2) 0.3921(2) 0.0240(4) Uani 1 1 d . . .
H5 H 0.4941 1.1666 0.4206 0.029 Uiso 1 1 calc R . .
C13 C 0.4717(2) 0.94931(19) 0.2119(2) 0.0222(4) Uani 1 1 d . . .
C19 C 0.6119(2) 1.2802(2) 0.1909(2) 0.0246(4) Uani 1 1 d . . .
C17 C 0.7423(2) 1.0361(2) 0.2258(2) 0.0271(4) Uani 1 1 d . . .
H14 H 0.8163 1.1009 0.2121 0.032 Uiso 1 1 calc R . .
C11 C 0.1226(2) 0.7548(2) 0.4001(2) 0.0271(4) Uani 1 1 d . . .
H9 H 0.1461 0.7675 0.4970 0.032 Uiso 1 1 calc R . .
C18 C 0.5838(2) 1.0436(2) 0.1931(2) 0.0219(4) Uani 1 1 d . . .
C9 C -0.0228(3) 0.6202(2) 0.1596(2) 0.0314(5) Uani 1 1 d . . .
H7 H -0.0997 0.5407 0.0909 0.038 Uiso 1 1 calc R . .
C12 C 0.2003(2) 0.8524(2) 0.3595(2) 0.0239(4) Uani 1 1 d . . .
H10 H 0.2763 0.9321 0.4286 0.029 Uiso 1 1 calc R . .
C14 C 0.5259(2) 0.8468(2) 0.2630(2) 0.0273(4) Uani 1 1 d . . .
H11 H 0.4522 0.7804 0.2751 0.033 Uiso 1 1 calc R . .
C3 C 0.1301(3) 1.3002(2) 0.3128(3) 0.0341(5) Uani 1 1 d . . .
H2 H 0.0362 1.3337 0.2861 0.041 Uiso 1 1 calc R . .
C8 C 0.0554(2) 0.7174(2) 0.1183(2) 0.0266(4) Uani 1 1 d . . .
H6 H 0.0320 0.7040 0.0213 0.032 Uiso 1 1 calc R . .
C5 C 0.3972(3) 1.3265(2) 0.4717(2) 0.0284(5) Uani 1 1 d . . .
H4 H 0.4884 1.3791 0.5536 0.034 Uiso 1 1 calc R . .
C2 C 0.1350(2) 1.1754(2) 0.2315(2) 0.0271(4) Uani 1 1 d . . .
H1 H 0.0452 1.1249 0.1476 0.032 Uiso 1 1 calc R . .
C15 C 0.6849(3) 0.8394(2) 0.2965(3) 0.0326(5) Uani 1 1 d . . .
H12 H 0.7196 0.7691 0.3321 0.039 Uiso 1 1 calc R . .
C10 C 0.0106(2) 0.6387(2) 0.2999(2) 0.0291(5) Uani 1 1 d . . .
H8 H -0.0429 0.5720 0.3280 0.035 Uiso 1 1 calc R . .
C16 C 0.7931(2) 0.9345(2) 0.2782(2) 0.0322(5) Uani 1 1 d . . .
H13 H 0.9023 0.9298 0.3018 0.039 Uiso 1 1 calc R . .
C4 C 0.2617(3) 1.3764(2) 0.4329(2) 0.0318(5) Uani 1 1 d . . .
H3 H 0.2588 1.4626 0.4884 0.038 Uiso 1 1 calc R . .
C20 C 0.5276(3) 1.3733(2) 0.1165(2) 0.0304(5) Uani 1 1 d . . .
F1 F 0.37484(15) 1.31498(14) 0.03319(15) 0.0436(4) Uani 1 1 d . . .
H15 H 0.440(3) 1.127(3) 0.074(3) 0.044(8) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C7 1.8232(19) . ?
P1 C1 1.824(2) . ?
P1 C13 1.827(2) . ?
N1 C19 1.341(3) . ?
N1 C18 1.420(3) . ?
N1 H15 0.84(3) . ?
O1 C19 1.208(2) . ?
F3 C20 1.330(2) . ?
F2 C20 1.319(3) . ?
C7 C8 1.390(3) . ?
C7 C12 1.392(3) . ?
C1 C6 1.390(3) . ?
C1 C2 1.391(3) . ?
C6 C5 1.380(3) . ?
C6 H5 0.9500 . ?
C13 C14 1.390(3) . ?
C13 C18 1.403(3) . ?
C19 C20 1.530(3) . ?
C17 C16 1.379(3) . ?
C17 C18 1.381(3) . ?
C17 H14 0.9500 . ?
C11 C12 1.383(3) . ?
C11 C10 1.386(3) . ?
C11 H9 0.9500 . ?
C9 C10 1.377(3) . ?
C9 C8 1.389(3) . ?
C9 H7 0.9500 . ?
C12 H10 0.9500 . ?
C14 C15 1.385(3) . ?
C14 H11 0.9500 . ?
C3 C4 1.381(3) . ?
C3 C2 1.383(3) . ?
C3 H2 0.9500 . ?
C8 H6 0.9500 . ?
C5 C4 1.380(3) . ?
C5 H4 0.9500 . ?
C2 H1 0.9500 . ?
C15 C16 1.381(3) . ?
C15 H12 0.9500 . ?
C10 H8 0.9500 . ?
C16 H13 0.9500 . ?
C4 H3 0.9500 . ?
C20 F1 1.326(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 P1 C1 103.10(9) . . ?
C7 P1 C13 103.26(9) . . ?
C1 P1 C13 102.54(9) . . ?
C19 N1 C18 124.08(17) . . ?
C19 N1 H15 117.4(18) . . ?
C18 N1 H15 118.2(18) . . ?
C8 C7 C12 118.93(18) . . ?
C8 C7 P1 117.24(15) . . ?
C12 C7 P1 123.82(14) . . ?
C6 C1 C2 118.28(18) . . ?
C6 C1 P1 125.33(15) . . ?
C2 C1 P1 116.35(15) . . ?
C5 C6 C1 120.87(19) . . ?
C5 C6 H5 119.6 . . ?
C1 C6 H5 119.6 . . ?
C14 C13 C18 117.38(18) . . ?
C14 C13 P1 123.72(15) . . ?
C18 C13 P1 118.64(15) . . ?
O1 C19 N1 127.4(2) . . ?
O1 C19 C20 118.39(18) . . ?
N1 C19 C20 114.23(17) . . ?
C16 C17 C18 119.92(18) . . ?
C16 C17 H14 120.0 . . ?
C18 C17 H14 120.0 . . ?
C12 C11 C10 120.2(2) . . ?
C12 C11 H9 119.9 . . ?
C10 C11 H9 119.9 . . ?
C17 C18 C13 121.36(19) . . ?
C17 C18 N1 119.73(17) . . ?
C13 C18 N1 118.90(17) . . ?
C10 C9 C8 120.19(19) . . ?
C10 C9 H7 119.9 . . ?
C8 C9 H7 119.9 . . ?
C11 C12 C7 120.40(18) . . ?
C11 C12 H10 119.8 . . ?
C7 C12 H10 119.8 . . ?
C15 C14 C13 121.40(19) . . ?
C15 C14 H11 119.3 . . ?
C13 C14 H11 119.3 . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H2 119.9 . . ?
C2 C3 H2 119.9 . . ?
C9 C8 C7 120.4(2) . . ?
C9 C8 H6 119.8 . . ?
C7 C8 H6 119.8 . . ?
C4 C5 C6 120.3(2) . . ?
C4 C5 H4 119.9 . . ?
C6 C5 H4 119.9 . . ?
C3 C2 C1 120.81(19) . . ?
C3 C2 H1 119.6 . . ?
C1 C2 H1 119.6 . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H12 120.0 . . ?
C14 C15 H12 120.0 . . ?
C9 C10 C11 119.85(19) . . ?
C9 C10 H8 120.1 . . ?
C11 C10 H8 120.1 . . ?
C17 C16 C15 119.95(19) . . ?
C17 C16 H13 120.0 . . ?
C15 C16 H13 120.0 . . ?
C5 C4 C3 119.6(2) . . ?
C5 C4 H3 120.2 . . ?
C3 C4 H3 120.2 . . ?
F2 C20 F1 108.14(19) . . ?
F2 C20 F3 107.63(18) . . ?
F1 C20 F3 106.98(17) . . ?
F2 C20 C19 110.59(17) . . ?
F1 C20 C19 113.70(17) . . ?
F3 C20 C19 109.57(18) . . ?

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 P1 C7 C8 140.01(15) . . . . ?
C13 P1 C7 C8 -113.49(16) . . . . ?
C1 P1 C7 C12 -38.54(18) . . . . ?
C13 P1 C7 C12 67.96(18) . . . . ?
C7 P1 C1 C6 94.07(18) . . . . ?
C13 P1 C1 C6 -12.97(19) . . . . ?
C7 P1 C1 C2 -88.29(16) . . . . ?
C13 P1 C1 C2 164.67(15) . . . . ?
C2 C1 C6 C5 0.3(3) . . . . ?
P1 C1 C6 C5 177.86(15) . . . . ?
C7 P1 C13 C14 12.90(19) . . . . ?
C1 P1 C13 C14 119.82(18) . . . . ?
C7 P1 C13 C18 -173.08(15) . . . . ?
C1 P1 C13 C18 -66.16(17) . . . . ?
C18 N1 C19 O1 3.5(3) . . . . ?
C18 N1 C19 C20 -177.59(17) . . . . ?
C16 C17 C18 C13 -0.1(3) . . . . ?
C16 C17 C18 N1 -179.37(19) . . . . ?
C14 C13 C18 C17 -0.8(3) . . . . ?
P1 C13 C18 C17 -175.24(15) . . . . ?
C14 C13 C18 N1 178.42(18) . . . . ?
P1 C13 C18 N1 4.0(2) . . . . ?
C19 N1 C18 C17 -46.6(3) . . . . ?
C19 N1 C18 C13 134.1(2) . . . . ?
C10 C11 C12 C7 -0.5(3) . . . . ?
C8 C7 C12 C11 0.4(3) . . . . ?
P1 C7 C12 C11 178.94(15) . . . . ?
C18 C13 C14 C15 1.2(3) . . . . ?
P1 C13 C14 C15 175.29(17) . . . . ?
C10 C9 C8 C7 -0.2(3) . . . . ?
C12 C7 C8 C9 -0.1(3) . . . . ?
P1 C7 C8 C9 -178.71(16) . . . . ?
C1 C6 C5 C4 0.9(3) . . . . ?
C4 C3 C2 C1 1.8(3) . . . . ?
C6 C1 C2 C3 -1.6(3) . . . . ?
P1 C1 C2 C3 -179.44(17) . . . . ?
C13 C14 C15 C16 -0.6(3) . . . . ?
C8 C9 C10 C11 0.1(3) . . . . ?
C12 C11 C10 C9 0.2(3) . . . . ?
C18 C17 C16 C15 0.7(3) . . . . ?
C14 C15 C16 C17 -0.4(3) . . . . ?
C6 C5 C4 C3 -0.8(3) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
O1 C19 C20 F2 -45.1(3) . . . . ?
N1 C19 C20 F2 135.91(19) . . . . ?
O1 C19 C20 F1 -166.96(19) . . . . ?
N1 C19 C20 F1 14.0(3) . . . . ?
O1 C19 C20 F3 73.4(2) . . . . ?
N1 C19 C20 F3 -105.6(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.52
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.064
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.059
####################################################################### 
# 
# 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_y
_database_code_depnum_ccdc_archive 'CCDC 1566427'
_audit_update_record             
;
2017-08-02 deposited with the CCDC.
2017-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            None
_chemical_melting_point          None
_chemical_formula_moiety         'C40 H30 Au Cl F6 N2 O2 P2'
_chemical_formula_sum            'C40 H30 Au Cl F6 N2 O2 P2'
_chemical_formula_weight         979.02

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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3163(18)
_cell_length_b                   11.311(2)
_cell_length_c                   20.388(4)
_cell_angle_alpha                97.177(3)
_cell_angle_beta                 92.474(3)
_cell_angle_gamma                90.001(3)
_cell_volume                     1901.0(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9324
_cell_measurement_theta_min      4.903
_cell_measurement_theta_max      54.815

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             960
_exptl_absorpt_coefficient_mu    4.092
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.2673
_exptl_absorpt_correction_T_max  0.9226
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      110(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  'BRUKE APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8726
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         27.65
_reflns_number_total             8726
_reflns_number_gt                7857
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX-II'
_computing_cell_refinement       'Bruker APEX-II'
_computing_data_reduction        'Bruker APEX-II'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0697P)²+4.5686P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8726
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1176
_refine_ls_wR_factor_gt          0.1143
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_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 0.35746(2) -0.256606(16) -0.255234(9) 0.01968(8) Uani 1 1 d . . .
Cl1 Cl 0.03724(16) -0.25201(14) -0.25950(7) 0.0308(3) Uani 1 1 d . . .
P2 P 0.44873(15) -0.09945(11) -0.30559(6) 0.0173(2) Uani 1 1 d . . .
P1 P 0.43349(16) -0.41454(11) -0.19944(6) 0.0177(2) Uani 1 1 d . . .
F2 F 0.1736(7) -0.0712(4) -0.1111(2) 0.0643(14) Uani 1 1 d . . .
F6 F 0.0981(5) -0.3945(3) -0.5216(2) 0.0481(11) Uani 1 1 d . . .
F4 F 0.1293(6) -0.4070(3) -0.4175(2) 0.0509(11) Uani 1 1 d . . .
F3 F 0.3761(6) -0.0790(4) -0.0441(3) 0.0765(17) Uani 1 1 d . . .
F5 F 0.3372(5) -0.3988(4) -0.4762(3) 0.0530(11) Uani 1 1 d . . .
F1 F 0.1421(7) -0.0533(4) -0.0086(3) 0.0698(15) Uani 1 1 d . . .
O2 O 0.2284(6) -0.1669(4) -0.5010(2) 0.0365(10) Uani 1 1 d . . .
O1 O 0.2321(6) -0.2881(4) -0.0045(2) 0.0413(11) Uani 1 1 d . . .
N2 N 0.1597(5) -0.1726(4) -0.3940(2) 0.0224(9) Uani 1 1 d . . .
H2A H 0.1325 -0.2196 -0.3650 0.027 Uiso 1 1 calc R . .
N1 N 0.1706(5) -0.3066(4) -0.1156(2) 0.0217(9) Uani 1 1 d . . .
H1A H 0.1519 -0.2663 -0.1493 0.026 Uiso 1 1 calc R . .
C9 C 0.5718(6) -0.3608(5) -0.1304(3) 0.0211(10) Uani 1 1 d . . .
C8 C 0.2764(6) -0.4975(4) -0.1641(2) 0.0188(10) Uani 1 1 d . . .
C10 C 0.5755(8) -0.4097(6) -0.0706(3) 0.0352(14) Uani 1 1 d . . .
H10A H 0.5126 -0.4782 -0.0663 0.042 Uiso 1 1 calc R . .
C28 C 0.2994(6) 0.0014(4) -0.3344(2) 0.0186(10) Uani 1 1 d . . .
C6 C 0.1367(8) -0.6793(5) -0.1499(3) 0.0304(13) Uani 1 1 d . . .
H6A H 0.1270 -0.7635 -0.1588 0.037 Uiso 1 1 calc R . .
C23 C 0.1681(6) -0.0461(4) -0.3752(3) 0.0196(10) Uani 1 1 d . . .
C29 C 0.5669(6) -0.1517(4) -0.3761(3) 0.0182(10) Uani 1 1 d . . .
C35 C 0.5836(7) -0.0105(5) -0.2471(3) 0.0223(10) Uani 1 1 d . . .
C26 C 0.1841(7) 0.1985(5) -0.3390(3) 0.0272(12) Uani 1 1 d . . .
H26A H 0.1894 0.2822 -0.3264 0.033 Uiso 1 1 calc R . .
C2 C 0.2076(7) -0.2465(5) -0.0560(3) 0.0262(11) Uani 1 1 d . . .
C12 C 0.7646(7) -0.2572(6) -0.0235(3) 0.0341(14) Uani 1 1 d . . .
H12A H 0.8264 -0.2191 0.0134 0.041 Uiso 1 1 calc R . .
C22 C 0.1931(7) -0.2198(5) -0.4555(3) 0.0244(11) Uani 1 1 d . . .
C15 C 0.5331(6) -0.5278(5) -0.2541(3) 0.0216(10) Uani 1 1 d . . .
C3 C 0.1602(6) -0.4332(5) -0.1264(3) 0.0221(10) Uani 1 1 d . . .
C33 C 0.6789(7) -0.1290(6) -0.4805(3) 0.0324(13) Uani 1 1 d . . .
H33A H 0.6935 -0.0829 -0.5157 0.039 Uiso 1 1 calc R . .
C7 C 0.2640(7) -0.6204(5) -0.1754(3) 0.0251(11) Uani 1 1 d . . .
H7A H 0.3419 -0.6651 -0.2006 0.030 Uiso 1 1 calc R . .
C40 C 0.7487(7) -0.0116(5) -0.2546(3) 0.0300(12) Uani 1 1 d . . .
H40A H 0.7910 -0.0496 -0.2943 0.036 Uiso 1 1 calc R . .
C27 C 0.3056(7) 0.1252(5) -0.3172(3) 0.0236(11) Uani 1 1 d . . .
H27A H 0.3936 0.1600 -0.2903 0.028 Uiso 1 1 calc R . .
C24 C 0.0489(7) 0.0262(5) -0.3969(3) 0.0258(11) Uani 1 1 d . . .
H24A H -0.0390 -0.0077 -0.4242 0.031 Uiso 1 1 calc R . .
C25 C 0.0578(7) 0.1498(5) -0.3785(3) 0.0271(12) Uani 1 1 d . . .
H25A H -0.0240 0.1998 -0.3935 0.033 Uiso 1 1 calc R . .
C30 C 0.6389(7) -0.2643(5) -0.3775(3) 0.0282(12) Uani 1 1 d . . .
H30A H 0.6250 -0.3106 -0.3423 0.034 Uiso 1 1 calc R . .
C34 C 0.5882(7) -0.0844(5) -0.4276(3) 0.0256(11) Uani 1 1 d . . .
H34A H 0.5405 -0.0079 -0.4265 0.031 Uiso 1 1 calc R . .
C13 C 0.7660(8) -0.2140(6) -0.0833(3) 0.0364(14) Uani 1 1 d . . .
H13A H 0.8340 -0.1486 -0.0885 0.044 Uiso 1 1 calc R . .
C14 C 0.6688(8) -0.2649(5) -0.1363(3) 0.0311(13) Uani 1 1 d . . .
H77 H 0.6694 -0.2330 -0.1772 0.037 Uiso 1 1 calc R . .
C1 C 0.2260(8) -0.1099(6) -0.0561(3) 0.0351(14) Uani 1 1 d . . .
C18 C 0.6677(8) -0.7025(6) -0.3427(4) 0.0400(16) Uani 1 1 d . . .
H18A H 0.7115 -0.7640 -0.3726 0.048 Uiso 1 1 calc R . .
C20 C 0.4764(7) -0.5454(5) -0.3201(3) 0.0270(12) Uani 1 1 d . . .
H20A H 0.3916 -0.4974 -0.3347 0.032 Uiso 1 1 calc R . .
C4 C 0.0365(7) -0.4927(5) -0.0997(3) 0.0284(12) Uani 1 1 d . . .
H4A H -0.0400 -0.4489 -0.0733 0.034 Uiso 1 1 calc R . .
C21 C 0.1890(8) -0.3578(6) -0.4672(3) 0.0332(13) Uani 1 1 d . . .
C39 C 0.8537(8) 0.0430(6) -0.2039(3) 0.0374(15) Uani 1 1 d . . .
H39A H 0.9669 0.0395 -0.2085 0.045 Uiso 1 1 calc R . .
C5 C 0.0258(7) -0.6150(6) -0.1118(3) 0.0320(13) Uani 1 1 d . . .
H5A H -0.0587 -0.6554 -0.0938 0.038 Uiso 1 1 calc R . .
C36 C 0.5228(8) 0.0488(5) -0.1883(3) 0.0303(12) Uani 1 1 d . . .
H36A H 0.4101 0.0500 -0.1823 0.036 Uiso 1 1 calc R . .
C32 C 0.7489(7) -0.2416(6) -0.4822(3) 0.0336(13) Uani 1 1 d . . .
H32A H 0.8091 -0.2727 -0.5189 0.040 Uiso 1 1 calc R . .
C37 C 0.6264(10) 0.1050(6) -0.1397(3) 0.0394(16) Uani 1 1 d . . .
H37A H 0.5847 0.1463 -0.1006 0.047 Uiso 1 1 calc R . .
C11 C 0.6721(8) -0.3570(8) -0.0174(3) 0.0462(19) Uani 1 1 d . . .
H11A H 0.6747 -0.3897 0.0234 0.055 Uiso 1 1 calc R . .
C38 C 0.7910(9) 0.1016(6) -0.1474(3) 0.0416(16) Uani 1 1 d . . .
H38A H 0.8614 0.1400 -0.1133 0.050 Uiso 1 1 calc R . .
C16 C 0.6607(8) -0.5972(6) -0.2331(3) 0.0362(14) Uani 1 1 d . . .
H16A H 0.7006 -0.5852 -0.1884 0.043 Uiso 1 1 calc R . .
C19 C 0.5434(8) -0.6324(6) -0.3641(3) 0.0355(14) Uani 1 1 d . . .
H19A H 0.5047 -0.6444 -0.4090 0.043 Uiso 1 1 calc R . .
C31 C 0.7306(8) -0.3077(5) -0.4306(3) 0.0345(14) Uani 1 1 d . . .
H31A H 0.7809 -0.3833 -0.4313 0.041 Uiso 1 1 calc R . .
C17 C 0.7276(9) -0.6830(7) -0.2779(4) 0.0446(17) Uani 1 1 d . . .
H17A H 0.8155 -0.7289 -0.2640 0.053 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 P2 2.3051(13) . ?
Au1 P1 2.3088(13) . ?
Au1 Cl1 2.6614(14) . ?
P2 C35 1.811(5) . ?
P2 C29 1.814(5) . ?
P2 C28 1.814(5) . ?
P1 C15 1.815(5) . ?
P1 C9 1.822(5) . ?
P1 C8 1.832(5) . ?
F2 C1 1.311(8) . ?
F6 C21 1.337(7) . ?
F4 C21 1.329(8) . ?
F3 C1 1.301(8) . ?
F5 C21 1.329(8) . ?
F1 C1 1.317(7) . ?
O2 C22 1.211(7) . ?
O1 C2 1.213(7) . ?
N2 C22 1.340(7) . ?
N2 C23 1.436(6) . ?
N2 H2A 0.8800 . ?
N1 C2 1.339(7) . ?
N1 C3 1.424(7) . ?
N1 H1A 0.8800 . ?
C9 C14 1.371(8) . ?
C9 C10 1.401(8) . ?
C8 C7 1.383(7) . ?
C8 C3 1.405(7) . ?
C10 C11 1.392(9) . ?
C10 H10A 0.9500 . ?
C28 C27 1.402(7) . ?
C28 C23 1.407(7) . ?
C6 C5 1.379(9) . ?
C6 C7 1.404(8) . ?
C6 H6A 0.9500 . ?
C23 C24 1.378(8) . ?
C29 C34 1.388(7) . ?
C29 C30 1.405(7) . ?
C35 C40 1.388(8) . ?
C35 C36 1.411(8) . ?
C26 C25 1.368(8) . ?
C26 C27 1.399(8) . ?
C26 H26A 0.9500 . ?
C2 C1 1.552(9) . ?
C12 C13 1.369(9) . ?
C12 C11 1.388(10) . ?
C12 H12A 0.9500 . ?
C22 C21 1.549(8) . ?
C15 C20 1.396(8) . ?
C15 C16 1.404(8) . ?
C3 C4 1.395(8) . ?
C33 C34 1.387(8) . ?
C33 C32 1.398(9) . ?
C33 H33A 0.9500 . ?
C7 H7A 0.9500 . ?
C40 C39 1.406(8) . ?
C40 H40A 0.9500 . ?
C27 H27A 0.9500 . ?
C24 C25 1.403(8) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C30 C31 1.391(8) . ?
C30 H30A 0.9500 . ?
C34 H34A 0.9500 . ?
C13 C14 1.385(8) . ?
C13 H13A 0.9500 . ?
C14 H77 0.9500 . ?
C18 C17 1.383(10) . ?
C18 C19 1.391(10) . ?
C18 H18A 0.9500 . ?
C20 C19 1.381(8) . ?
C20 H20A 0.9500 . ?
C4 C5 1.376(8) . ?
C4 H4A 0.9500 . ?
C39 C38 1.379(10) . ?
C39 H39A 0.9500 . ?
C5 H5A 0.9500 . ?
C36 C37 1.378(9) . ?
C36 H36A 0.9500 . ?
C32 C31 1.377(9) . ?
C32 H32A 0.9500 . ?
C37 C38 1.385(11) . ?
C37 H37A 0.9500 . ?
C11 H11A 0.9500 . ?
C38 H38A 0.9500 . ?
C16 C17 1.381(9) . ?
C16 H16A 0.9500 . ?
C19 H19A 0.9500 . ?
C31 H31A 0.9500 . ?
C17 H17A 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
P2 Au1 P1 144.90(5) . . ?
P2 Au1 Cl1 108.32(5) . . ?
P1 Au1 Cl1 106.74(5) . . ?
C35 P2 C29 106.3(2) . . ?
C35 P2 C28 106.8(2) . . ?
C29 P2 C28 106.6(2) . . ?
C35 P2 Au1 108.00(17) . . ?
C29 P2 Au1 111.10(16) . . ?
C28 P2 Au1 117.46(17) . . ?
C15 P1 C9 109.1(2) . . ?
C15 P1 C8 103.7(2) . . ?
C9 P1 C8 105.7(2) . . ?
C15 P1 Au1 110.49(18) . . ?
C9 P1 Au1 109.06(18) . . ?
C8 P1 Au1 118.35(17) . . ?
C22 N2 C23 120.5(5) . . ?
C22 N2 H2A 119.7 . . ?
C23 N2 H2A 119.7 . . ?
C2 N1 C3 122.6(5) . . ?
C2 N1 H1A 118.7 . . ?
C3 N1 H1A 118.7 . . ?
C14 C9 C10 119.2(5) . . ?
C14 C9 P1 118.6(4) . . ?
C10 C9 P1 122.1(4) . . ?
C7 C8 C3 118.9(5) . . ?
C7 C8 P1 122.4(4) . . ?
C3 C8 P1 118.6(4) . . ?
C11 C10 C9 119.4(6) . . ?
C11 C10 H10A 120.3 . . ?
C9 C10 H10A 120.3 . . ?
C27 C28 C23 117.5(5) . . ?
C27 C28 P2 123.4(4) . . ?
C23 C28 P2 119.0(4) . . ?
C5 C6 C7 120.1(5) . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C24 C23 C28 121.4(5) . . ?
C24 C23 N2 119.9(5) . . ?
C28 C23 N2 118.6(5) . . ?
C34 C29 C30 119.8(5) . . ?
C34 C29 P2 122.3(4) . . ?
C30 C29 P2 117.8(4) . . ?
C40 C35 C36 118.9(5) . . ?
C40 C35 P2 121.2(4) . . ?
C36 C35 P2 119.4(4) . . ?
C25 C26 C27 120.1(5) . . ?
C25 C26 H26A 120.0 . . ?
C27 C26 H26A 120.0 . . ?
O1 C2 N1 126.9(6) . . ?
O1 C2 C1 118.8(5) . . ?
N1 C2 C1 114.3(5) . . ?
C13 C12 C11 119.4(6) . . ?
C13 C12 H12A 120.3 . . ?
C11 C12 H12A 120.3 . . ?
O2 C22 N2 127.3(5) . . ?
O2 C22 C21 118.1(5) . . ?
N2 C22 C21 114.6(5) . . ?
C20 C15 C16 119.8(5) . . ?
C20 C15 P1 116.9(4) . . ?
C16 C15 P1 123.3(4) . . ?
C4 C3 C8 120.5(5) . . ?
C4 C3 N1 120.3(5) . . ?
C8 C3 N1 119.2(5) . . ?
C34 C33 C32 120.1(6) . . ?
C34 C33 H33A 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C8 C7 C6 120.2(5) . . ?
C8 C7 H7A 119.9 . . ?
C6 C7 H7A 119.9 . . ?
C35 C40 C39 120.5(6) . . ?
C35 C40 H40A 119.7 . . ?
C39 C40 H40A 119.7 . . ?
C28 C27 C26 121.0(5) . . ?
C28 C27 H27A 119.5 . . ?
C26 C27 H27A 119.5 . . ?
C23 C24 C25 119.7(5) . . ?
C23 C24 H24A 120.1 . . ?
C25 C24 H24A 120.1 . . ?
C26 C25 C24 120.2(5) . . ?
C26 C25 H25A 119.9 . . ?
C24 C25 H25A 119.9 . . ?
C31 C30 C29 119.7(5) . . ?
C31 C30 H30A 120.2 . . ?
C29 C30 H30A 120.2 . . ?
C33 C34 C29 120.0(5) . . ?
C33 C34 H34A 120.0 . . ?
C29 C34 H34A 120.0 . . ?
C12 C13 C14 120.4(6) . . ?
C12 C13 H13A 119.8 . . ?
C14 C13 H13A 119.8 . . ?
C9 C14 C13 121.0(6) . . ?
C9 C14 H77 119.5 . . ?
C13 C14 H77 119.5 . . ?
F3 C1 F2 109.3(6) . . ?
F3 C1 F1 107.5(6) . . ?
F2 C1 F1 106.1(6) . . ?
F3 C1 C2 109.7(6) . . ?
F2 C1 C2 114.2(5) . . ?
F1 C1 C2 109.7(5) . . ?
C17 C18 C19 120.2(6) . . ?
C17 C18 H18A 119.9 . . ?
C19 C18 H18A 119.9 . . ?
C19 C20 C15 120.0(6) . . ?
C19 C20 H20A 120.0 . . ?
C15 C20 H20A 120.0 . . ?
C5 C4 C3 119.7(5) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
F5 C21 F4 108.2(5) . . ?
F5 C21 F6 108.2(5) . . ?
F4 C21 F6 107.4(5) . . ?
F5 C21 C22 109.5(5) . . ?
F4 C21 C22 113.5(5) . . ?
F6 C21 C22 109.8(5) . . ?
C38 C39 C40 119.4(6) . . ?
C38 C39 H39A 120.3 . . ?
C40 C39 H39A 120.3 . . ?
C6 C5 C4 120.5(5) . . ?
C6 C5 H5A 119.7 . . ?
C4 C5 H5A 119.7 . . ?
C37 C36 C35 120.2(6) . . ?
C37 C36 H36A 119.9 . . ?
C35 C36 H36A 119.9 . . ?
C31 C32 C33 120.1(6) . . ?
C31 C32 H32A 119.9 . . ?
C33 C32 H32A 119.9 . . ?
C36 C37 C38 120.3(6) . . ?
C36 C37 H37A 119.8 . . ?
C38 C37 H37A 119.8 . . ?
C12 C11 C10 120.5(6) . . ?
C12 C11 H11A 119.8 . . ?
C10 C11 H11A 119.8 . . ?
C37 C38 C39 120.7(6) . . ?
C37 C38 H38A 119.7 . . ?
C39 C38 H38A 119.7 . . ?
C17 C16 C15 119.5(6) . . ?
C17 C16 H16A 120.3 . . ?
C15 C16 H16A 120.3 . . ?
C20 C19 C18 120.0(6) . . ?
C20 C19 H19A 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C32 C31 C30 120.3(6) . . ?
C32 C31 H31A 119.9 . . ?
C30 C31 H31A 119.9 . . ?
C16 C17 C18 120.5(6) . . ?
C16 C17 H17A 119.7 . . ?
C18 C17 H17A 119.7 . . ?

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
P1 Au1 P2 C35 -53.5(2) . . . . ?
Cl1 Au1 P2 C35 123.88(19) . . . . ?
P1 Au1 P2 C29 62.7(2) . . . . ?
Cl1 Au1 P2 C29 -119.97(18) . . . . ?
P1 Au1 P2 C28 -174.21(19) . . . . ?
Cl1 Au1 P2 C28 3.12(19) . . . . ?
P2 Au1 P1 C15 -67.8(2) . . . . ?
Cl1 Au1 P1 C15 114.84(19) . . . . ?
P2 Au1 P1 C9 52.1(2) . . . . ?
Cl1 Au1 P1 C9 -125.27(18) . . . . ?
P2 Au1 P1 C8 172.91(19) . . . . ?
Cl1 Au1 P1 C8 -4.45(19) . . . . ?
C15 P1 C9 C14 90.7(5) . . . . ?
C8 P1 C9 C14 -158.4(5) . . . . ?
Au1 P1 C9 C14 -30.1(5) . . . . ?
C15 P1 C9 C10 -93.1(5) . . . . ?
C8 P1 C9 C10 17.9(6) . . . . ?
Au1 P1 C9 C10 146.2(5) . . . . ?
C15 P1 C8 C7 6.4(5) . . . . ?
C9 P1 C8 C7 -108.3(5) . . . . ?
Au1 P1 C8 C7 129.2(4) . . . . ?
C15 P1 C8 C3 -170.7(4) . . . . ?
C9 P1 C8 C3 74.5(5) . . . . ?
Au1 P1 C8 C3 -48.0(5) . . . . ?
C14 C9 C10 C11 2.7(10) . . . . ?
P1 C9 C10 C11 -173.5(6) . . . . ?
C35 P2 C28 C27 5.7(5) . . . . ?
C29 P2 C28 C27 -107.6(5) . . . . ?
Au1 P2 C28 C27 127.0(4) . . . . ?
C35 P2 C28 C23 -173.1(4) . . . . ?
C29 P2 C28 C23 73.7(4) . . . . ?
Au1 P2 C28 C23 -51.7(4) . . . . ?
C27 C28 C23 C24 -0.6(8) . . . . ?
P2 C28 C23 C24 178.2(4) . . . . ?
C27 C28 C23 N2 179.4(5) . . . . ?
P2 C28 C23 N2 -1.8(6) . . . . ?
C22 N2 C23 C24 74.7(7) . . . . ?
C22 N2 C23 C28 -105.3(6) . . . . ?
C35 P2 C29 C34 -85.9(5) . . . . ?
C28 P2 C29 C34 27.8(5) . . . . ?
Au1 P2 C29 C34 156.9(4) . . . . ?
C35 P2 C29 C30 93.9(5) . . . . ?
C28 P2 C29 C30 -152.4(4) . . . . ?
Au1 P2 C29 C30 -23.3(5) . . . . ?
C29 P2 C35 C40 -12.2(5) . . . . ?
C28 P2 C35 C40 -125.8(5) . . . . ?
Au1 P2 C35 C40 107.0(5) . . . . ?
C29 P2 C35 C36 176.1(4) . . . . ?
C28 P2 C35 C36 62.6(5) . . . . ?
Au1 P2 C35 C36 -64.6(5) . . . . ?
C3 N1 C2 O1 -2.3(9) . . . . ?
C3 N1 C2 C1 175.3(5) . . . . ?
C23 N2 C22 O2 -1.9(9) . . . . ?
C23 N2 C22 C21 176.5(5) . . . . ?
C9 P1 C15 C20 -155.2(4) . . . . ?
C8 P1 C15 C20 92.4(5) . . . . ?
Au1 P1 C15 C20 -35.4(5) . . . . ?
C9 P1 C15 C16 25.2(6) . . . . ?
C8 P1 C15 C16 -87.1(5) . . . . ?
Au1 P1 C15 C16 145.1(5) . . . . ?
C7 C8 C3 C4 1.4(8) . . . . ?
P1 C8 C3 C4 178.7(4) . . . . ?
C7 C8 C3 N1 -178.9(5) . . . . ?
P1 C8 C3 N1 -1.6(7) . . . . ?
C2 N1 C3 C4 68.6(7) . . . . ?
C2 N1 C3 C8 -111.1(6) . . . . ?
C3 C8 C7 C6 0.3(8) . . . . ?
P1 C8 C7 C6 -176.9(4) . . . . ?
C5 C6 C7 C8 -1.7(9) . . . . ?
C36 C35 C40 C39 1.5(9) . . . . ?
P2 C35 C40 C39 -170.2(5) . . . . ?
C23 C28 C27 C26 0.9(8) . . . . ?
P2 C28 C27 C26 -177.8(4) . . . . ?
C25 C26 C27 C28 -0.9(9) . . . . ?
C28 C23 C24 C25 0.3(8) . . . . ?
N2 C23 C24 C25 -179.8(5) . . . . ?
C27 C26 C25 C24 0.5(9) . . . . ?
C23 C24 C25 C26 -0.2(8) . . . . ?
C34 C29 C30 C31 -0.2(9) . . . . ?
P2 C29 C30 C31 -180.0(5) . . . . ?
C32 C33 C34 C29 0.1(9) . . . . ?
C30 C29 C34 C33 0.6(8) . . . . ?
P2 C29 C34 C33 -179.6(5) . . . . ?
C11 C12 C13 C14 3.8(11) . . . . ?
C10 C9 C14 C13 -2.0(9) . . . . ?
P1 C9 C14 C13 174.4(5) . . . . ?
C12 C13 C14 C9 -1.3(10) . . . . ?
O1 C2 C1 F3 66.8(8) . . . . ?
N1 C2 C1 F3 -111.0(6) . . . . ?
O1 C2 C1 F2 -170.0(6) . . . . ?
N1 C2 C1 F2 12.2(8) . . . . ?
O1 C2 C1 F1 -51.1(8) . . . . ?
N1 C2 C1 F1 131.1(6) . . . . ?
C16 C15 C20 C19 1.4(9) . . . . ?
P1 C15 C20 C19 -178.2(5) . . . . ?
C8 C3 C4 C5 -1.7(9) . . . . ?
N1 C3 C4 C5 178.6(5) . . . . ?
O2 C22 C21 F5 67.2(7) . . . . ?
N2 C22 C21 F5 -111.4(6) . . . . ?
O2 C22 C21 F4 -171.9(5) . . . . ?
N2 C22 C21 F4 9.6(7) . . . . ?
O2 C22 C21 F6 -51.6(8) . . . . ?
N2 C22 C21 F6 129.9(6) . . . . ?
C35 C40 C39 C38 -2.3(10) . . . . ?
C7 C6 C5 C4 1.4(9) . . . . ?
C3 C4 C5 C6 0.3(9) . . . . ?
C40 C35 C36 C37 0.3(9) . . . . ?
P2 C35 C36 C37 172.2(5) . . . . ?
C34 C33 C32 C31 -1.3(10) . . . . ?
C35 C36 C37 C38 -1.4(10) . . . . ?
C13 C12 C11 C10 -3.0(11) . . . . ?
C9 C10 C11 C12 -0.2(11) . . . . ?
C36 C37 C38 C39 0.5(10) . . . . ?
C40 C39 C38 C37 1.3(10) . . . . ?
C20 C15 C16 C17 -0.6(10) . . . . ?
P1 C15 C16 C17 178.9(5) . . . . ?
C15 C20 C19 C18 -0.1(9) . . . . ?
C17 C18 C19 C20 -1.9(10) . . . . ?
C33 C32 C31 C30 1.8(10) . . . . ?
C29 C30 C31 C32 -1.0(10) . . . . ?
C15 C16 C17 C18 -1.4(11) . . . . ?
C19 C18 C17 C16 2.7(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        27.65
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         4.396
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.175
####################################################################### 
# 
# 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_y_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1566426'
_audit_update_record             
;
2017-08-02 deposited with the CCDC.
2017-11-22 downloaded from the CCDC.
;
_audit_creation_date             2017-04-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            None
_chemical_name_systematic        None
_chemical_formula_moiety         '0.5(C40 H30 Au2 Cl2 F6 N2 O2 P2)'
_chemical_formula_sum            'C20 H15 Au Cl F3 N O P'
_chemical_formula_weight         605.72
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   12.419(3)
_cell_length_b                   19.253(4)
_cell_length_c                   17.779(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.598(2)
_cell_angle_gamma                90
_cell_volume                     4029.0(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4828
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      23.27
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.864
_shelx_estimated_absorpt_T_min   0.360
_exptl_absorpt_coefficient_mu    7.552
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.4559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1192 before and 0.0617 after correction.
The Ratio of minimum to maximum transmission is 0.6113.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.997
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_av_unetI/netI     0.0811
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            47420
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.989
_diffrn_reflns_theta_min         2.059
_diffrn_ambient_temperature      110.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5892
_reflns_number_total             9989
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.943
_refine_diff_density_min         -1.305
_refine_diff_density_rms         0.220
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         9989
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      0.973
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0351P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0935
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Rigid bond restraints
 C40, F6A, F6, F5, F5A, F4, F4A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C40 \\sim F6A \\sim F6 \\sim F5 \\sim F5A \\sim F4 \\sim F4A: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
4. Others
 Sof(F6A)=Sof(F5A)=Sof(F4A)=1-FVAR(1)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C2(H2A), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9),
 C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C22(H22),
  C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30),
 C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.61852(2) 0.11860(2) 0.85694(2) 0.01910(7) Uani 1 1 d . . . . .
Au2 Au 0.49666(2) 0.11783(2) 0.68176(2) 0.01931(7) Uani 1 1 d . . . . .
Cl1 Cl 0.72431(14) 0.03532(9) 0.81816(10) 0.0275(4) Uani 1 1 d . . . . .
Cl2 Cl 0.38866(14) 0.03842(8) 0.72448(9) 0.0227(4) Uani 1 1 d . . . . .
P1 P 0.53029(14) 0.19491(9) 0.91195(10) 0.0186(4) Uani 1 1 d . . . . .
P2 P 0.58699(15) 0.19176(9) 0.62544(10) 0.0210(4) Uani 1 1 d . . . . .
F1 F 0.2217(4) 0.0048(2) 0.8278(3) 0.0488(13) Uani 1 1 d . . . . .
F2 F 0.0811(4) 0.0327(2) 0.8665(3) 0.0514(13) Uani 1 1 d . . . . .
F3 F 0.2498(4) 0.0283(2) 0.9494(3) 0.0562(14) Uani 1 1 d . . . . .
F4 F 0.8453(16) -0.0064(6) 0.6883(12) 0.103(6) Uani 0.604(15) 1 d . U P A 1
F5 F 1.0112(8) 0.0060(6) 0.6814(8) 0.074(4) Uani 0.604(15) 1 d . U P A 1
F6 F 0.8707(13) 0.0210(8) 0.5806(7) 0.085(5) Uani 0.604(15) 1 d . U P A 1
O1 O 0.1537(4) 0.1653(3) 0.8882(3) 0.0347(13) Uani 1 1 d . . . . .
O2 O 0.9760(5) 0.1415(3) 0.6634(4) 0.071(2) Uani 1 1 d . . . . .
N1 N 0.2825(4) 0.1383(3) 0.8266(3) 0.0219(13) Uani 1 1 d . . . . .
H1 H 0.3214 0.1047 0.8137 0.026 Uiso 1 1 calc R . . . .
N2 N 0.8249(4) 0.1271(3) 0.7093(3) 0.0253(13) Uani 1 1 d . . . . .
H2 H 0.7774 0.0965 0.7177 0.030 Uiso 1 1 calc R . . . .
C1 C 0.6241(5) 0.2652(3) 0.9599(4) 0.0207(15) Uani 1 1 d . . . . .
C2 C 0.6068(6) 0.3024(4) 1.0227(4) 0.0301(17) Uani 1 1 d . . . . .
H2A H 0.5508 0.2875 1.0451 0.036 Uiso 1 1 calc R . . . .
C3 C 0.6713(6) 0.3610(4) 1.0520(4) 0.0312(18) Uani 1 1 d . . . . .
H3 H 0.6610 0.3854 1.0957 0.037 Uiso 1 1 calc R . . . .
C4 C 0.7499(6) 0.3838(4) 1.0181(4) 0.0300(17) Uani 1 1 d . . . . .
H4 H 0.7913 0.4253 1.0367 0.036 Uiso 1 1 calc R . . . .
C5 C 0.7687(6) 0.3467(3) 0.9574(4) 0.0274(16) Uani 1 1 d . . . . .
H5 H 0.8252 0.3616 0.9353 0.033 Uiso 1 1 calc R . . . .
C6 C 0.7052(5) 0.2873(3) 0.9282(4) 0.0233(16) Uani 1 1 d . . . . .
H6 H 0.7181 0.2620 0.8860 0.028 Uiso 1 1 calc R . . . .
C7 C 0.4859(5) 0.1544(3) 0.9891(3) 0.0182(14) Uani 1 1 d . . . . .
C8 C 0.4016(6) 0.1830(4) 1.0167(4) 0.0327(18) Uani 1 1 d . . . . .
H8 H 0.3604 0.2227 0.9914 0.039 Uiso 1 1 calc R . . . .
C9 C 0.3785(7) 0.1537(4) 1.0805(4) 0.038(2) Uani 1 1 d . . . . .
H9 H 0.3237 0.1747 1.1003 0.046 Uiso 1 1 calc R . . . .
C10 C 0.4337(6) 0.0946(4) 1.1159(4) 0.0266(16) Uani 1 1 d . . . . .
H10 H 0.4168 0.0746 1.1597 0.032 Uiso 1 1 calc R . . . .
C11 C 0.5139(6) 0.0644(3) 1.0876(4) 0.0263(16) Uani 1 1 d . . . . .
H11 H 0.5509 0.0230 1.1113 0.032 Uiso 1 1 calc R . . . .
C12 C 0.5404(6) 0.0938(3) 1.0255(4) 0.0227(15) Uani 1 1 d . . . . .
H12 H 0.5964 0.0728 1.0070 0.027 Uiso 1 1 calc R . . . .
C13 C 0.4072(5) 0.2410(3) 0.8451(3) 0.0189(14) Uani 1 1 d . . . . .
C14 C 0.4197(6) 0.3104(3) 0.8259(4) 0.0219(15) Uani 1 1 d . . . . .
H14 H 0.4910 0.3328 0.8478 0.026 Uiso 1 1 calc R . . . .
C15 C 0.3285(6) 0.3468(3) 0.7750(4) 0.0240(16) Uani 1 1 d . . . . .
H15 H 0.3370 0.3944 0.7643 0.029 Uiso 1 1 calc R . . . .
C16 C 0.2265(6) 0.3142(4) 0.7404(4) 0.0271(17) Uani 1 1 d . . . . .
H16 H 0.1647 0.3391 0.7052 0.033 Uiso 1 1 calc R . . . .
C17 C 0.2138(6) 0.2449(4) 0.7569(4) 0.0268(16) Uani 1 1 d . . . . .
H17 H 0.1437 0.2220 0.7321 0.032 Uiso 1 1 calc R . . . .
C18 C 0.3018(6) 0.2094(3) 0.8088(4) 0.0217(15) Uani 1 1 d . . . . .
C19 C 0.2060(6) 0.1233(4) 0.8624(4) 0.0254(16) Uani 1 1 d . . . . .
C20 C 0.1896(6) 0.0466(4) 0.8763(5) 0.0305(18) Uani 1 1 d . . . . .
C21 C 0.4974(5) 0.2632(3) 0.5776(4) 0.0210(15) Uani 1 1 d . . . . .
C22 C 0.4119(6) 0.2859(4) 0.6072(4) 0.0261(16) Uani 1 1 d . . . . .
H22 H 0.3972 0.2605 0.6487 0.031 Uiso 1 1 calc R . . . .
C23 C 0.3479(6) 0.3445(4) 0.5773(4) 0.0287(17) Uani 1 1 d . . . . .
H23 H 0.2912 0.3603 0.5986 0.034 Uiso 1 1 calc R . . . .
C24 C 0.3692(6) 0.3795(4) 0.5151(4) 0.0308(17) Uani 1 1 d . . . . .
H24 H 0.3262 0.4198 0.4939 0.037 Uiso 1 1 calc R . . . .
C25 C 0.4506(7) 0.3575(4) 0.4835(4) 0.0355(19) Uani 1 1 d . . . . .
H25 H 0.4630 0.3820 0.4406 0.043 Uiso 1 1 calc R . . . .
C26 C 0.5145(6) 0.2992(4) 0.5147(4) 0.0275(16) Uani 1 1 d . . . . .
H26 H 0.5708 0.2836 0.4929 0.033 Uiso 1 1 calc R . . . .
C27 C 0.6305(6) 0.1506(3) 0.5479(4) 0.0225(15) Uani 1 1 d . . . . .
C28 C 0.5663(6) 0.0963(3) 0.5053(4) 0.0254(16) Uani 1 1 d . . . . .
H28 H 0.5043 0.0788 0.5200 0.031 Uiso 1 1 calc R . . . .
C29 C 0.5910(6) 0.0671(3) 0.4416(4) 0.0249(16) Uani 1 1 d . . . . .
H29 H 0.5458 0.0300 0.4128 0.030 Uiso 1 1 calc R . . . .
C30 C 0.6804(7) 0.0915(4) 0.4199(4) 0.0351(19) Uani 1 1 d . . . . .
H30 H 0.6973 0.0718 0.3759 0.042 Uiso 1 1 calc R . . . .
C31 C 0.7452(8) 0.1447(4) 0.4624(5) 0.052(3) Uani 1 1 d . . . . .
H31 H 0.8076 0.1616 0.4479 0.063 Uiso 1 1 calc R . . . .
C32 C 0.7209(7) 0.1741(4) 0.5262(5) 0.044(2) Uani 1 1 d . . . . .
H32 H 0.7669 0.2107 0.5552 0.053 Uiso 1 1 calc R . . . .
C33 C 0.7122(6) 0.2342(4) 0.6925(4) 0.0230(16) Uani 1 1 d . . . . .
C34 C 0.7066(6) 0.3046(4) 0.7111(4) 0.0265(16) Uani 1 1 d . . . . .
H34 H 0.6376 0.3293 0.6883 0.032 Uiso 1 1 calc R . . . .
C35 C 0.7998(6) 0.3391(4) 0.7624(4) 0.0300(18) Uani 1 1 d . . . . .
H35 H 0.7947 0.3870 0.7737 0.036 Uiso 1 1 calc R . . . .
C36 C 0.8988(6) 0.3036(4) 0.7963(4) 0.0295(17) Uani 1 1 d . . . . .
H36 H 0.9624 0.3270 0.8315 0.035 Uiso 1 1 calc R . . . .
C37 C 0.9070(6) 0.2338(4) 0.7797(4) 0.0284(17) Uani 1 1 d . . . . .
H37 H 0.9760 0.2094 0.8037 0.034 Uiso 1 1 calc R . . . .
C38 C 0.8148(6) 0.1995(3) 0.7284(4) 0.0234(16) Uani 1 1 d . . . . .
C39 C 0.9068(7) 0.1059(4) 0.6787(5) 0.044(2) Uani 1 1 d . . . . .
C40 C 0.9048(9) 0.0268(5) 0.6621(6) 0.054(2) Uani 1 1 d . U . . .
F6A F 0.938(2) 0.0073(12) 0.6104(18) 0.101(9) Uani 0.396(15) 1 d . U P A 2
F5A F 0.939(2) -0.0173(9) 0.7305(11) 0.105(9) Uani 0.396(15) 1 d . U P A 2
F4A F 0.7892(12) 0.0016(10) 0.6403(12) 0.055(5) Uani 0.396(15) 1 d . U P A 2


_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 Au2 2.9975(6) . ?
Au1 Cl1 2.3131(17) . ?
Au1 P1 2.2358(17) . ?
Au2 Cl2 2.3159(16) . ?
Au2 P2 2.2367(18) . ?
P1 C1 1.811(7) . ?
P1 C7 1.810(6) . ?
P1 C13 1.837(6) . ?
P2 C21 1.802(7) . ?
P2 C27 1.815(7) . ?
P2 C33 1.824(7) . ?
F1 C20 1.330(8) . ?
F2 C20 1.329(8) . ?
F3 C20 1.324(8) . ?
F4 C40 1.179(14) . ?
F5 C40 1.317(12) . ?
F6 C40 1.379(15) . ?
O1 C19 1.215(8) . ?
O2 C39 1.197(9) . ?
N1 H1 0.8800 . ?
N1 C18 1.441(8) . ?
N1 C19 1.334(8) . ?
N2 H2 0.8800 . ?
N2 C38 1.449(8) . ?
N2 C39 1.361(9) . ?
C1 C2 1.399(9) . ?
C1 C6 1.370(9) . ?
C2 H2A 0.9500 . ?
C2 C3 1.385(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.373(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.404(9) . ?
C7 C12 1.400(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.375(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.374(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.371(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.400(8) . ?
C13 C18 1.400(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.371(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.368(9) . ?
C19 C20 1.521(9) . ?
C21 C22 1.397(9) . ?
C21 C26 1.388(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.371(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(9) . ?
C27 C32 1.374(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.370(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.371(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.402(9) . ?
C33 C38 1.398(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.393(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.367(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.388(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.383(9) . ?
C39 C40 1.550(11) . ?
C40 F6A 1.18(2) . ?
C40 F5A 1.43(2) . ?
C40 F4A 1.446(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Au1 Au2 80.41(4) . . ?
P1 Au1 Au2 107.60(4) . . ?
P1 Au1 Cl1 171.92(6) . . ?
Cl2 Au2 Au1 79.38(4) . . ?
P2 Au2 Au1 107.63(5) . . ?
P2 Au2 Cl2 172.98(6) . . ?
C1 P1 Au1 111.4(2) . . ?
C1 P1 C13 102.8(3) . . ?
C7 P1 Au1 111.0(2) . . ?
C7 P1 C1 105.7(3) . . ?
C7 P1 C13 107.8(3) . . ?
C13 P1 Au1 117.2(2) . . ?
C21 P2 Au2 112.0(2) . . ?
C21 P2 C27 105.3(3) . . ?
C21 P2 C33 103.7(3) . . ?
C27 P2 Au2 112.0(2) . . ?
C27 P2 C33 107.1(3) . . ?
C33 P2 Au2 115.9(2) . . ?
C18 N1 H1 119.9 . . ?
C19 N1 H1 119.9 . . ?
C19 N1 C18 120.3(6) . . ?
C38 N2 H2 119.5 . . ?
C39 N2 H2 119.5 . . ?
C39 N2 C38 121.0(6) . . ?
C2 C1 P1 121.2(5) . . ?
C6 C1 P1 119.0(5) . . ?
C6 C1 C2 119.3(6) . . ?
C1 C2 H2A 120.0 . . ?
C3 C2 C1 120.0(7) . . ?
C3 C2 H2A 120.0 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(7) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.1(7) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.1(7) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 120.4(6) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C8 C7 P1 122.5(5) . . ?
C12 C7 P1 119.4(5) . . ?
C12 C7 C8 118.0(6) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(6) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.9(7) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.6(6) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.5(6) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 H12 119.6 . . ?
C11 C12 C7 120.8(6) . . ?
C11 C12 H12 119.6 . . ?
C14 C13 P1 119.0(5) . . ?
C14 C13 C18 117.5(6) . . ?
C18 C13 P1 123.4(5) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(6) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.3(6) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.8(6) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.3(7) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 N1 120.5(6) . . ?
C17 C18 N1 118.0(6) . . ?
C17 C18 C13 121.5(6) . . ?
O1 C19 N1 125.7(7) . . ?
O1 C19 C20 118.0(6) . . ?
N1 C19 C20 116.2(6) . . ?
F1 C20 C19 113.5(6) . . ?
F2 C20 F1 107.1(6) . . ?
F2 C20 C19 110.9(6) . . ?
F3 C20 F1 106.5(6) . . ?
F3 C20 F2 107.8(6) . . ?
F3 C20 C19 110.7(6) . . ?
C22 C21 P2 119.4(5) . . ?
C26 C21 P2 122.1(5) . . ?
C26 C21 C22 118.4(6) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.5(6) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 H23 121.0 . . ?
C22 C23 C24 118.0(7) . . ?
C24 C23 H23 121.0 . . ?
C23 C24 H24 119.0 . . ?
C25 C24 C23 121.9(7) . . ?
C25 C24 H24 119.0 . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 119.3(7) . . ?
C26 C25 H25 120.4 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.9(7) . . ?
C25 C26 H26 119.6 . . ?
C28 C27 P2 119.1(5) . . ?
C32 C27 P2 122.5(5) . . ?
C32 C27 C28 118.3(6) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 121.0(7) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(6) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.4 . . ?
C29 C30 C31 119.1(7) . . ?
C31 C30 H30 120.4 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 120.9(7) . . ?
C32 C31 H31 119.5 . . ?
C27 C32 C31 120.4(7) . . ?
C27 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 P2 119.4(5) . . ?
C38 C33 P2 123.2(5) . . ?
C38 C33 C34 117.4(6) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 C33 121.5(7) . . ?
C35 C34 H34 119.3 . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.6(7) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.5(7) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0(7) . . ?
C38 C37 H37 120.0 . . ?
C33 C38 N2 119.1(6) . . ?
C37 C38 N2 119.8(6) . . ?
C37 C38 C33 121.1(6) . . ?
O2 C39 N2 126.9(8) . . ?
O2 C39 C40 119.3(7) . . ?
N2 C39 C40 113.8(7) . . ?
F4 C40 F5 115.9(13) . . ?
F4 C40 F6 110.5(14) . . ?
F4 C40 C39 115.5(9) . . ?
F5 C40 F6 101.4(10) . . ?
F5 C40 C39 107.1(9) . . ?
F6 C40 C39 105.1(10) . . ?
F6A C40 C39 118.1(14) . . ?
F6A C40 F5A 113.1(18) . . ?
F6A C40 F4A 104.4(15) . . ?
F5A C40 C39 116.0(10) . . ?
F5A C40 F4A 91.6(14) . . ?
F4A C40 C39 109.5(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 P1 C1 C2 -154.3(5) . . . . ?
Au1 P1 C1 C6 33.3(6) . . . . ?
Au1 P1 C7 C8 -160.7(5) . . . . ?
Au1 P1 C7 C12 22.2(6) . . . . ?
Au1 P1 C13 C14 -104.2(5) . . . . ?
Au1 P1 C13 C18 72.5(6) . . . . ?
Au2 P2 C21 C22 29.6(6) . . . . ?
Au2 P2 C21 C26 -154.1(5) . . . . ?
Au2 P2 C27 C28 30.0(6) . . . . ?
Au2 P2 C27 C32 -154.3(6) . . . . ?
Au2 P2 C33 C34 -106.6(5) . . . . ?
Au2 P2 C33 C38 71.9(6) . . . . ?
P1 C1 C2 C3 -172.3(5) . . . . ?
P1 C1 C6 C5 171.8(5) . . . . ?
P1 C7 C8 C9 -173.8(6) . . . . ?
P1 C7 C12 C11 175.7(5) . . . . ?
P1 C13 C14 C15 179.6(5) . . . . ?
P1 C13 C18 N1 4.0(8) . . . . ?
P1 C13 C18 C17 -177.3(5) . . . . ?
P2 C21 C22 C23 173.9(5) . . . . ?
P2 C21 C26 C25 -174.5(5) . . . . ?
P2 C27 C28 C29 174.8(5) . . . . ?
P2 C27 C32 C31 -174.6(7) . . . . ?
P2 C33 C34 C35 179.6(5) . . . . ?
P2 C33 C38 N2 2.7(9) . . . . ?
P2 C33 C38 C37 -179.1(5) . . . . ?
O1 C19 C20 F1 161.3(6) . . . . ?
O1 C19 C20 F2 40.6(9) . . . . ?
O1 C19 C20 F3 -79.0(8) . . . . ?
O2 C39 C40 F4 170.1(15) . . . . ?
O2 C39 C40 F5 39.4(14) . . . . ?
O2 C39 C40 F6 -67.9(13) . . . . ?
O2 C39 C40 F6A -28(2) . . . . ?
O2 C39 C40 F5A 110.9(18) . . . . ?
O2 C39 C40 F4A -147.2(13) . . . . ?
N1 C19 C20 F1 -22.4(9) . . . . ?
N1 C19 C20 F2 -143.1(6) . . . . ?
N1 C19 C20 F3 97.3(7) . . . . ?
N2 C39 C40 F4 -10.7(18) . . . . ?
N2 C39 C40 F5 -141.4(10) . . . . ?
N2 C39 C40 F6 111.4(11) . . . . ?
N2 C39 C40 F6A 151(2) . . . . ?
N2 C39 C40 F5A -69.8(17) . . . . ?
N2 C39 C40 F4A 32.0(14) . . . . ?
C1 P1 C7 C8 78.3(6) . . . . ?
C1 P1 C7 C12 -98.8(5) . . . . ?
C1 P1 C13 C14 18.3(6) . . . . ?
C1 P1 C13 C18 -164.9(5) . . . . ?
C1 C2 C3 C4 1.9(11) . . . . ?
C2 C1 C6 C5 -0.8(10) . . . . ?
C2 C3 C4 C5 -3.1(10) . . . . ?
C3 C4 C5 C6 2.4(10) . . . . ?
C4 C5 C6 C1 -0.4(10) . . . . ?
C6 C1 C2 C3 0.0(10) . . . . ?
C7 P1 C1 C2 -33.6(6) . . . . ?
C7 P1 C1 C6 154.0(5) . . . . ?
C7 P1 C13 C14 129.7(5) . . . . ?
C7 P1 C13 C18 -53.5(6) . . . . ?
C7 C8 C9 C10 -2.8(12) . . . . ?
C8 C7 C12 C11 -1.5(10) . . . . ?
C8 C9 C10 C11 0.4(12) . . . . ?
C9 C10 C11 C12 1.4(11) . . . . ?
C10 C11 C12 C7 -0.8(10) . . . . ?
C12 C7 C8 C9 3.3(11) . . . . ?
C13 P1 C1 C2 79.3(6) . . . . ?
C13 P1 C1 C6 -93.0(5) . . . . ?
C13 P1 C7 C8 -31.1(7) . . . . ?
C13 P1 C7 C12 151.8(5) . . . . ?
C13 C14 C15 C16 -2.8(10) . . . . ?
C14 C13 C18 N1 -179.2(5) . . . . ?
C14 C13 C18 C17 -0.5(9) . . . . ?
C14 C15 C16 C17 0.8(10) . . . . ?
C15 C16 C17 C18 1.3(10) . . . . ?
C16 C17 C18 N1 177.3(6) . . . . ?
C16 C17 C18 C13 -1.5(10) . . . . ?
C18 N1 C19 O1 -5.8(10) . . . . ?
C18 N1 C19 C20 178.2(5) . . . . ?
C18 C13 C14 C15 2.6(9) . . . . ?
C19 N1 C18 C13 115.6(7) . . . . ?
C19 N1 C18 C17 -63.2(8) . . . . ?
C21 P2 C27 C28 -91.9(6) . . . . ?
C21 P2 C27 C32 83.8(7) . . . . ?
C21 P2 C33 C34 16.5(6) . . . . ?
C21 P2 C33 C38 -164.9(5) . . . . ?
C21 C22 C23 C24 1.6(10) . . . . ?
C22 C21 C26 C25 1.9(10) . . . . ?
C22 C23 C24 C25 0.1(10) . . . . ?
C23 C24 C25 C26 -0.7(11) . . . . ?
C24 C25 C26 C21 -0.3(11) . . . . ?
C26 C21 C22 C23 -2.6(10) . . . . ?
C27 P2 C21 C22 151.5(5) . . . . ?
C27 P2 C21 C26 -32.1(6) . . . . ?
C27 P2 C33 C34 127.5(5) . . . . ?
C27 P2 C33 C38 -53.9(6) . . . . ?
C27 C28 C29 C30 0.4(11) . . . . ?
C28 C27 C32 C31 1.1(12) . . . . ?
C28 C29 C30 C31 0.4(12) . . . . ?
C29 C30 C31 C32 -0.4(14) . . . . ?
C30 C31 C32 C27 -0.4(14) . . . . ?
C32 C27 C28 C29 -1.1(11) . . . . ?
C33 P2 C21 C22 -96.1(6) . . . . ?
C33 P2 C21 C26 80.2(6) . . . . ?
C33 P2 C27 C28 158.2(5) . . . . ?
C33 P2 C27 C32 -26.1(7) . . . . ?
C33 C34 C35 C36 -0.9(10) . . . . ?
C34 C33 C38 N2 -178.7(6) . . . . ?
C34 C33 C38 C37 -0.4(10) . . . . ?
C34 C35 C36 C37 0.3(10) . . . . ?
C35 C36 C37 C38 0.2(11) . . . . ?
C36 C37 C38 N2 178.1(6) . . . . ?
C36 C37 C38 C33 -0.1(10) . . . . ?
C38 N2 C39 O2 -0.9(13) . . . . ?
C38 N2 C39 C40 179.9(7) . . . . ?
C38 C33 C34 C35 1.0(10) . . . . ?
C39 N2 C38 C33 122.1(7) . . . . ?
C39 N2 C38 C37 -56.1(9) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
