# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Comp1a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H40 Au2 F12 N8 P2'
_chemical_formula_weight         1292.65

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Cmcm

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

_cell_length_a                   18.4946(13)
_cell_length_b                   7.3745(5)
_cell_length_c                   30.442(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4151.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      2
_cell_measurement_theta_max      30

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.068
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2480
_exptl_absorpt_coefficient_mu    7.231
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5121
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   'software bruker'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      203(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 APEX II '
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24350
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         30.19
_reflns_number_total             3218
_reflns_number_gt                2637
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX II (Bruker, 2008)'
_computing_cell_refinement       'APEX II (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0058P)^2^+88.2613P] where P=(Fo^2^+2Fc^2^)/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         3218
_refine_ls_number_parameters     156
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.0956
_refine_ls_wR_factor_gt          0.0913
_refine_ls_goodness_of_fit_ref   1.244
_refine_ls_restrained_S_all      1.244
_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 0.0000 0.5000 0.5000 0.0341(8) Uani 1 4 d S . .
P2 P 0.0000 0.7236(5) 0.2500 0.0257(7) Uani 1 4 d S . .
F1 F -0.0861(3) 0.5000 0.5000 0.060(2) Uani 1 2 d S . .
F2 F 0.0000 0.5743(11) 0.5488(2) 0.057(2) Uani 1 2 d S . .
F3 F 0.0000 0.7043(10) 0.4820(3) 0.063(2) Uani 1 2 d S . .
F4 F -0.0869(3) 0.7222(9) 0.2500 0.0405(15) Uani 1 2 d S . .
F5 F 0.0000 0.8739(11) 0.2868(3) 0.067(2) Uani 1 2 d S . .
F6 F 0.0000 0.5720(11) 0.2870(3) 0.069(2) Uani 1 2 d S . .
C1 C 0.1089(3) 1.1634(9) 0.36417(19) 0.0262(11) Uani 1 1 d . . .
C2 C 0.1183(4) 1.0565(11) 0.4419(2) 0.0401(18) Uani 1 1 d . . .
H2A H 0.1284 1.1487 0.4637 0.060 Uiso 1 1 calc R . .
H2B H 0.1399 0.9426 0.4509 0.060 Uiso 1 1 calc R . .
H2C H 0.0664 1.0412 0.4391 0.060 Uiso 1 1 calc R . .
C3 C 0.2220(4) 1.1254(9) 0.3907(2) 0.0280(13) Uani 1 1 d . . .
C4 C 0.2831(4) 1.0877(10) 0.4161(2) 0.0351(15) Uani 1 1 d . . .
H4 H 0.2794 1.0421 0.4449 0.042 Uiso 1 1 calc R . .
C5 C 0.3492(4) 1.1210(10) 0.3969(3) 0.0389(17) Uani 1 1 d . . .
H5 H 0.3915 1.0961 0.4129 0.047 Uiso 1 1 calc R . .
C6 C 0.3553(4) 1.1912(10) 0.3540(2) 0.0343(15) Uani 1 1 d . . .
H6 H 0.4014 1.2140 0.3422 0.041 Uiso 1 1 calc R . .
C7 C 0.2947(4) 1.2269(9) 0.3292(2) 0.0297(14) Uani 1 1 d . . .
H7 H 0.2985 1.2743 0.3006 0.036 Uiso 1 1 calc R . .
C8 C 0.2277(3) 1.1905(9) 0.34776(19) 0.0247(12) Uani 1 1 d . . .
C9 C 0.1376(4) 1.2896(8) 0.29027(19) 0.0262(13) Uani 1 1 d . . .
H9A H 0.1632 1.4052 0.2872 0.031 Uiso 1 1 calc R . .
H9B H 0.0857 1.3162 0.2905 0.031 Uiso 1 1 calc R . .
C10 C 0.1542(5) 1.1731(13) 0.2500 0.0233(16) Uani 1 2 d S . .
H10A H 0.1241 1.0637 0.2500 0.028 Uiso 1 2 calc SR . .
H10B H 0.2051 1.1365 0.2500 0.028 Uiso 1 2 calc SR . .
N1 N 0.1485(3) 1.1121(7) 0.39962(16) 0.0269(12) Uani 1 1 d . . .
N2 N 0.1571(3) 1.2094(7) 0.33269(16) 0.0238(11) Uani 1 1 d . . .
Au1 Au 0.0000 1.16718(5) 0.362124(11) 0.02632(10) Uani 1 2 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
P1 0.0348(19) 0.044(2) 0.0238(15) -0.0053(16) 0.000 0.000
P2 0.0241(16) 0.0215(15) 0.0314(16) 0.000 0.000 0.000
F1 0.034(3) 0.099(6) 0.047(4) -0.007(4) 0.000 0.000
F2 0.058(4) 0.078(5) 0.034(3) -0.027(4) 0.000 0.000
F3 0.080(6) 0.044(4) 0.065(5) 0.010(4) 0.000 0.000
F4 0.025(3) 0.053(4) 0.044(3) 0.000 0.000 0.008(3)
F5 0.057(5) 0.072(6) 0.072(5) -0.040(4) 0.000 0.000
F6 0.032(4) 0.064(5) 0.110(6) 0.050(5) 0.000 0.000
C1 0.029(3) 0.029(3) 0.021(2) -0.002(3) 0.001(2) 0.003(3)
C2 0.044(4) 0.057(5) 0.019(3) 0.008(3) 0.005(3) 0.006(4)
C3 0.032(3) 0.029(3) 0.023(3) -0.006(2) -0.004(2) 0.007(3)
C4 0.043(4) 0.038(4) 0.025(3) 0.000(3) -0.010(3) 0.006(3)
C5 0.035(4) 0.039(4) 0.042(4) -0.007(3) -0.012(3) 0.007(3)
C6 0.026(3) 0.037(4) 0.040(4) -0.009(3) 0.001(3) 0.001(3)
C7 0.030(3) 0.032(3) 0.028(3) -0.006(3) 0.004(3) 0.000(3)
C8 0.024(3) 0.026(3) 0.024(3) -0.006(2) -0.002(2) 0.004(2)
C9 0.035(3) 0.024(3) 0.020(3) 0.000(2) 0.001(2) 0.003(3)
C10 0.030(4) 0.022(4) 0.018(3) 0.000 0.000 -0.001(4)
N1 0.032(3) 0.030(3) 0.019(2) 0.000(2) 0.001(2) 0.003(2)
N2 0.029(3) 0.024(3) 0.019(2) -0.0018(19) -0.001(2) 0.003(2)
Au1 0.02535(16) 0.03343(18) 0.02016(14) -0.00376(16) 0.000 0.000

_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 F2 1.584(6) 9_566 ?
P1 F2 1.584(6) . ?
P1 F1 1.592(6) . ?
P1 F1 1.592(6) 9_566 ?
P1 F3 1.603(7) . ?
P1 F3 1.603(7) 9_566 ?
P2 F5 1.577(7) . ?
P2 F5 1.577(7) 10_556 ?
P2 F6 1.587(7) . ?
P2 F6 1.587(7) 10_556 ?
P2 F4 1.608(6) . ?
P2 F4 1.608(6) 3 ?
C1 N2 1.352(8) . ?
C1 N1 1.358(8) . ?
C1 Au1 2.015(6) . ?
C2 N1 1.461(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C3 N1 1.390(8) . ?
C3 C8 1.397(9) . ?
C3 C4 1.398(9) . ?
C4 C5 1.377(11) . ?
C4 H4 0.9400 . ?
C5 C6 1.409(10) . ?
C5 H5 0.9400 . ?
C6 C7 1.377(9) . ?
C6 H6 0.9400 . ?
C7 C8 1.387(9) . ?
C7 H7 0.9400 . ?
C8 N2 1.391(8) . ?
C9 N2 1.466(7) . ?
C9 C10 1.528(8) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 C9 1.528(8) 10_556 ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
Au1 C1 2.015(6) 12 ?

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
F2 P1 F2 180.00(16) 9_566 . ?
F2 P1 F1 89.998(3) 9_566 . ?
F2 P1 F1 90.000(3) . . ?
F2 P1 F1 90.002(3) 9_566 9_566 ?
F2 P1 F1 90.000(3) . 9_566 ?
F1 P1 F1 180.000(1) . 9_566 ?
F2 P1 F3 90.2(4) 9_566 . ?
F2 P1 F3 89.8(4) . . ?
F1 P1 F3 90.000(1) . . ?
F1 P1 F3 90.000(4) 9_566 . ?
F2 P1 F3 89.8(4) 9_566 9_566 ?
F2 P1 F3 90.2(4) . 9_566 ?
F1 P1 F3 89.998(4) . 9_566 ?
F1 P1 F3 90.002(1) 9_566 9_566 ?
F3 P1 F3 179.996(1) . 9_566 ?
F5 P2 F5 90.7(7) . 10_556 ?
F5 P2 F6 89.5(5) . . ?
F5 P2 F6 179.9(5) 10_556 . ?
F5 P2 F6 179.9(5) . 10_556 ?
F5 P2 F6 89.4(5) 10_556 10_556 ?
F6 P2 F6 90.4(7) . 10_556 ?
F5 P2 F4 90.27(19) . . ?
F5 P2 F4 90.27(19) 10_556 . ?
F6 P2 F4 89.73(19) . . ?
F6 P2 F4 89.73(19) 10_556 . ?
F5 P2 F4 90.27(19) . 3 ?
F5 P2 F4 90.27(19) 10_556 3 ?
F6 P2 F4 89.73(19) . 3 ?
F6 P2 F4 89.73(19) 10_556 3 ?
F4 P2 F4 179.2(5) . 3 ?
N2 C1 N1 106.1(5) . . ?
N2 C1 Au1 129.3(4) . . ?
N1 C1 Au1 124.6(4) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C8 106.3(5) . . ?
N1 C3 C4 132.0(6) . . ?
C8 C3 C4 121.7(6) . . ?
C5 C4 C3 116.5(6) . . ?
C5 C4 H4 121.7 . . ?
C3 C4 H4 121.7 . . ?
C4 C5 C6 122.1(7) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C7 C6 C5 120.8(7) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 117.8(6) . . ?
C6 C7 H7 121.1 . . ?
C8 C7 H7 121.1 . . ?
C7 C8 N2 133.2(6) . . ?
C7 C8 C3 121.0(6) . . ?
N2 C8 C3 105.8(5) . . ?
N2 C9 C10 115.5(5) . . ?
N2 C9 H9A 108.4 . . ?
C10 C9 H9A 108.4 . . ?
N2 C9 H9B 108.4 . . ?
C10 C9 H9B 108.4 . . ?
H9A C9 H9B 107.5 . . ?
C9 C10 C9 106.7(7) . 10_556 ?
C9 C10 H10A 110.4 . . ?
C9 C10 H10A 110.4 10_556 . ?
C9 C10 H10B 110.4 . . ?
C9 C10 H10B 110.4 10_556 . ?
H10A C10 H10B 108.6 . . ?
C1 N1 C3 110.7(5) . . ?
C1 N1 C2 124.9(6) . . ?
C3 N1 C2 124.4(6) . . ?
C1 N2 C8 111.1(5) . . ?
C1 N2 C9 124.3(5) . . ?
C8 N2 C9 124.2(5) . . ?
C1 Au1 C1 176.1(4) 12 . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        30.19
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.442
_refine_diff_density_min         -5.508
_refine_diff_density_rms         0.206
_database_code_depnum_ccdc_archive 'CCDC 933411'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_comp2a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H36 Au2 F12 N8 P2'
_chemical_formula_weight         1192.54

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

_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                   7.8486(17)
_cell_length_b                   10.815(2)
_cell_length_c                   11.954(3)
_cell_angle_alpha                107.868(3)
_cell_angle_beta                 99.269(3)
_cell_angle_gamma                98.950(3)
_cell_volume                     930.2(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      2
_cell_measurement_theta_max      26

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             568
_exptl_absorpt_coefficient_mu    8.059
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6350
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'software bruker'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      203(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 APEX II'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11012
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         26.18
_reflns_number_total             3735
_reflns_number_gt                3070
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       'APEX II (Bruker, 2008)'
_computing_cell_refinement       'APEX II (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_refine_special_details          
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0614P)^2^+2.1296P] where P=(Fo^2^+2Fc^2^)/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         3735
_refine_ls_number_parameters     282
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1044
_refine_ls_wR_factor_gt          0.0980
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.006
_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
C1 C 0.0344(11) 0.2083(8) 0.1799(7) 0.0508(19) Uani 1 1 d . . .
C2 C 0.125(2) 0.3949(16) 0.1082(12) 0.137(7) Uani 1 1 d . . .
H2A H 0.0953 0.3285 0.0281 0.206 Uiso 1 1 calc R . .
H2B H 0.2396 0.4517 0.1210 0.206 Uiso 1 1 calc R . .
H2C H 0.0359 0.4484 0.1158 0.206 Uiso 1 1 calc R . .
C3 C 0.2299(12) 0.3847(9) 0.3135(8) 0.060(2) Uani 1 1 d . . .
H3 H 0.3077 0.4687 0.3469 0.072 Uiso 1 1 calc R . .
C4 C 0.1967(12) 0.2979(9) 0.3686(8) 0.064(2) Uani 1 1 d . . .
H4 H 0.2442 0.3094 0.4494 0.076 Uiso 1 1 calc R . .
C5 C 0.0049(15) 0.0662(11) 0.3069(10) 0.081(3) Uani 1 1 d . . .
H5A H -0.0720 0.0026 0.2318 0.098 Uiso 1 1 calc R . .
H5B H -0.0678 0.0882 0.3666 0.098 Uiso 1 1 calc R . .
C6 C 0.1551(15) -0.0015(12) 0.3543(9) 0.087(4) Uani 1 1 d . . .
H6A H 0.0994 -0.0654 0.3878 0.105 Uiso 1 1 calc R . .
H6B H 0.2408 0.0682 0.4214 0.105 Uiso 1 1 calc R . .
C7 C -0.2668(13) 0.0793(11) -0.2609(9) 0.071(3) Uani 1 1 d . . .
H7A H -0.1858 0.1475 -0.1903 0.085 Uiso 1 1 calc R . .
H7B H -0.3458 0.1225 -0.3007 0.085 Uiso 1 1 calc R . .
C8 C -0.5073(11) -0.1202(8) -0.3034(7) 0.053(2) Uani 1 1 d . . .
C9 C -0.5902(14) -0.1488(10) -0.4225(8) 0.070(3) Uani 1 1 d . . .
H9 H -0.5559 -0.0935 -0.4658 0.084 Uiso 1 1 calc R . .
C10 C -0.7232(15) -0.2599(11) -0.4752(9) 0.081(3) Uani 1 1 d . . .
H10 H -0.7833 -0.2810 -0.5556 0.098 Uiso 1 1 calc R . .
C11 C -0.7701(14) -0.3421(10) -0.4107(10) 0.077(3) Uani 1 1 d . . .
H11 H -0.8612 -0.4184 -0.4497 0.092 Uiso 1 1 calc R . .
C12 C -0.6902(13) -0.3174(9) -0.2931(10) 0.067(2) Uani 1 1 d . . .
H12 H -0.7235 -0.3739 -0.2506 0.080 Uiso 1 1 calc R . .
C13 C -0.5559(11) -0.2026(8) -0.2405(7) 0.0505(19) Uani 1 1 d . . .
C14 C -0.4450(13) -0.2106(10) -0.0308(8) 0.063(2) Uani 1 1 d . . .
H14A H -0.3603 -0.1528 0.0420 0.095 Uiso 1 1 calc R . .
H14B H -0.4134 -0.2964 -0.0576 0.095 Uiso 1 1 calc R . .
H14C H -0.5624 -0.2223 -0.0145 0.095 Uiso 1 1 calc R . .
C15 C -0.3285(10) -0.0367(8) -0.1174(7) 0.0471(18) Uani 1 1 d . . .
N1 N 0.1290(10) 0.3289(7) 0.1979(6) 0.0572(18) Uani 1 1 d . . .
N2 N 0.0791(10) 0.1869(7) 0.2853(6) 0.0561(17) Uani 1 1 d . . .
N3 N -0.3683(9) -0.0196(7) -0.2248(6) 0.0506(16) Uani 1 1 d . . .
N4 N -0.4431(9) -0.1497(7) -0.1263(6) 0.0524(16) Uani 1 1 d . . .
F1 F -0.1656(10) -0.2459(6) 0.1908(5) 0.101(2) Uani 1 1 d D A .
F2 F -0.4019(10) -0.3719(8) 0.3337(6) 0.110(2) Uani 1 1 d D A .
F31 F -0.294(2) -0.1676(10) 0.3508(12) 0.109(3) Uani 0.60 1 d PDU A 1
F41 F -0.4649(14) -0.3127(14) 0.1752(11) 0.100(3) Uani 0.60 1 d PDU A 1
F51 F -0.286(2) -0.4482(13) 0.1674(15) 0.108(5) Uani 0.60 1 d PDU A 1
F61 F -0.1176(19) -0.3207(19) 0.3468(13) 0.119(4) Uani 0.60 1 d PDU A 1
F32 F -0.410(3) -0.225(2) 0.220(2) 0.114(4) Uani 0.40 1 d PDU A 2
F42 F -0.371(3) -0.439(2) 0.152(2) 0.112(5) Uani 0.40 1 d PDU A 2
F52 F -0.140(3) -0.389(2) 0.293(2) 0.126(6) Uani 0.40 1 d PDU A 2
F62 F -0.157(3) -0.194(2) 0.3834(12) 0.109(4) Uani 0.40 1 d PDU A 2
P P -0.2824(4) -0.3070(3) 0.2633(2) 0.0710(7) Uani 1 1 d D . .
Au Au -0.14188(4) 0.08209(3) 0.02962(2) 0.04938(14) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.059(5) 0.055(5) 0.037(4) 0.008(4) 0.012(4) 0.023(4)
C2 0.205(18) 0.115(11) 0.075(9) 0.052(8) 0.016(10) -0.037(11)
C3 0.069(6) 0.046(5) 0.053(5) 0.008(4) 0.008(4) 0.005(4)
C4 0.069(6) 0.058(5) 0.042(5) -0.001(4) -0.002(4) 0.003(4)
C5 0.091(8) 0.071(7) 0.064(6) 0.030(5) -0.017(5) -0.013(6)
C6 0.094(8) 0.100(9) 0.051(6) 0.031(6) -0.005(5) -0.016(7)
C7 0.069(6) 0.084(7) 0.048(5) 0.028(5) -0.004(4) -0.014(5)
C8 0.056(5) 0.051(5) 0.044(4) 0.012(4) -0.002(4) 0.006(4)
C9 0.082(7) 0.067(6) 0.041(5) 0.011(4) -0.011(4) 0.004(5)
C10 0.089(8) 0.075(7) 0.052(6) 0.007(5) -0.019(5) 0.001(6)
C11 0.070(6) 0.055(6) 0.072(7) -0.009(5) -0.004(5) -0.002(5)
C12 0.065(6) 0.052(5) 0.073(6) 0.012(5) 0.010(5) 0.007(4)
C13 0.048(4) 0.048(5) 0.045(4) 0.007(4) 0.001(3) 0.008(4)
C14 0.071(6) 0.071(6) 0.047(5) 0.026(5) 0.004(4) 0.011(5)
C15 0.049(4) 0.047(4) 0.039(4) 0.006(3) 0.006(3) 0.011(4)
N1 0.065(4) 0.057(4) 0.041(4) 0.016(3) 0.005(3) -0.001(4)
N2 0.069(5) 0.050(4) 0.038(4) 0.010(3) 0.000(3) 0.002(3)
N3 0.052(4) 0.054(4) 0.039(3) 0.015(3) -0.003(3) 0.008(3)
N4 0.050(4) 0.063(4) 0.042(4) 0.018(3) 0.003(3) 0.013(3)
F1 0.137(6) 0.084(4) 0.063(4) 0.022(3) 0.019(4) -0.021(4)
F2 0.122(6) 0.128(6) 0.078(4) 0.057(4) 0.017(4) -0.018(5)
F31 0.137(8) 0.075(6) 0.095(6) 0.012(5) 0.034(6) -0.003(6)
F41 0.107(7) 0.097(7) 0.080(6) 0.046(5) -0.013(5) -0.015(6)
F51 0.140(12) 0.080(6) 0.091(8) 0.020(6) 0.025(9) 0.005(8)
F61 0.115(7) 0.152(11) 0.077(8) 0.043(8) -0.009(7) 0.016(8)
F32 0.140(8) 0.094(8) 0.101(8) 0.036(7) 0.012(7) 0.012(7)
F42 0.122(11) 0.099(7) 0.080(7) 0.015(7) -0.010(8) -0.014(8)
F52 0.116(9) 0.143(14) 0.099(12) 0.037(10) -0.003(10) 0.010(11)
F62 0.134(9) 0.111(8) 0.064(7) 0.025(7) 0.020(7) -0.014(8)
P 0.098(2) 0.0630(15) 0.0458(13) 0.0240(12) 0.0041(13) 0.0014(14)
Au 0.0519(2) 0.0544(2) 0.03210(17) 0.00599(13) 0.00002(12) 0.01113(14)

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 N1 1.333(11) . ?
C1 N2 1.351(10) . ?
C1 Au 2.028(8) . ?
C2 N1 1.458(14) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C3 C4 1.321(13) . ?
C3 N1 1.373(11) . ?
C3 H3 0.9400 . ?
C4 N2 1.382(11) . ?
C4 H4 0.9400 . ?
C5 N2 1.458(12) . ?
C5 C6 1.599(16) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 C7 1.641(16) 2 ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 N3 1.447(12) . ?
C7 C6 1.641(16) 2 ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 C13 1.379(12) . ?
C8 C9 1.383(12) . ?
C8 N3 1.389(10) . ?
C9 C10 1.365(14) . ?
C9 H9 0.9400 . ?
C10 C11 1.389(16) . ?
C10 H10 0.9400 . ?
C11 C12 1.369(15) . ?
C11 H11 0.9400 . ?
C12 C13 1.395(12) . ?
C12 H12 0.9400 . ?
C13 N4 1.396(10) . ?
C14 N4 1.483(11) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 N3 1.347(10) . ?
C15 N4 1.364(11) . ?
C15 Au 2.021(8) . ?
F1 P 1.564(6) . ?
F2 P 1.580(6) . ?
F31 P 1.576(10) . ?
F41 P 1.615(9) . ?
F51 P 1.596(11) . ?
F61 P 1.557(11) . ?
F32 P 1.562(13) . ?
F42 P 1.583(13) . ?
F52 P 1.596(14) . ?
F62 P 1.620(12) . ?
Au Au 3.0953(8) 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
N1 C1 N2 105.0(7) . . ?
N1 C1 Au 128.6(6) . . ?
N2 C1 Au 126.4(6) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 N1 106.9(8) . . ?
C4 C3 H3 126.5 . . ?
N1 C3 H3 126.5 . . ?
C3 C4 N2 107.2(8) . . ?
C3 C4 H4 126.4 . . ?
N2 C4 H4 126.4 . . ?
N2 C5 C6 112.1(9) . . ?
N2 C5 H5A 109.2 . . ?
C6 C5 H5A 109.2 . . ?
N2 C5 H5B 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C5 C6 C7 119.6(8) . 2 ?
C5 C6 H6A 107.4 . . ?
C7 C6 H6A 107.4 2 . ?
C5 C6 H6B 107.4 . . ?
C7 C6 H6B 107.4 2 . ?
H6A C6 H6B 106.9 . . ?
N3 C7 C6 107.1(8) . 2 ?
N3 C7 H7A 110.3 . . ?
C6 C7 H7A 110.3 2 . ?
N3 C7 H7B 110.3 . . ?
C6 C7 H7B 110.3 2 . ?
H7A C7 H7B 108.5 . . ?
C13 C8 C9 120.9(8) . . ?
C13 C8 N3 106.1(7) . . ?
C9 C8 N3 132.9(8) . . ?
C10 C9 C8 118.0(10) . . ?
C10 C9 H9 121.0 . . ?
C8 C9 H9 121.0 . . ?
C9 C10 C11 120.3(9) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 123.3(9) . . ?
C12 C11 H11 118.4 . . ?
C10 C11 H11 118.4 . . ?
C11 C12 C13 115.5(10) . . ?
C11 C12 H12 122.3 . . ?
C13 C12 H12 122.3 . . ?
C8 C13 N4 106.7(7) . . ?
C8 C13 C12 122.0(8) . . ?
N4 C13 C12 131.3(8) . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 N4 106.0(7) . . ?
N3 C15 Au 127.5(6) . . ?
N4 C15 Au 126.4(6) . . ?
C1 N1 C3 111.0(7) . . ?
C1 N1 C2 124.9(9) . . ?
C3 N1 C2 124.1(9) . . ?
C1 N2 C4 109.7(8) . . ?
C1 N2 C5 123.9(7) . . ?
C4 N2 C5 126.3(8) . . ?
C15 N3 C8 111.2(7) . . ?
C15 N3 C7 125.1(7) . . ?
C8 N3 C7 123.3(7) . . ?
C15 N4 C13 109.9(7) . . ?
C15 N4 C14 125.4(7) . . ?
C13 N4 C14 124.6(7) . . ?
F32 P F42 93.1(13) . . ?
F61 P F1 92.3(7) . . ?
F32 P F1 81.3(9) . . ?
F42 P F1 93.7(13) . . ?
F61 P F31 95.2(9) . . ?
F1 P F31 94.3(5) . . ?
F61 P F2 88.1(7) . . ?
F32 P F2 98.9(9) . . ?
F42 P F2 84.9(14) . . ?
F1 P F2 178.6(4) . . ?
F31 P F2 87.0(6) . . ?
F61 P F41 172.3(8) . . ?
F1 P F41 93.0(5) . . ?
F31 P F41 89.8(8) . . ?
F2 P F41 86.4(5) . . ?
F61 P F51 89.8(9) . . ?
F1 P F51 86.2(8) . . ?
F31 P F51 174.9(9) . . ?
F2 P F51 92.5(8) . . ?
F41 P F51 85.1(8) . . ?
F32 P F62 100.9(13) . . ?
F42 P F62 165.9(14) . . ?
F1 P F62 86.6(7) . . ?
F2 P F62 94.8(7) . . ?
F32 P F52 172.3(14) . . ?
F42 P F52 84.6(14) . . ?
F1 P F52 91.5(12) . . ?
F2 P F52 88.3(11) . . ?
F62 P F52 81.3(12) . . ?
C15 Au C1 176.5(3) . . ?
C15 Au Au 94.3(2) . 2 ?
C1 Au Au 89.2(2) . 2 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.18
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.636
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.147
_database_code_depnum_ccdc_archive 'CCDC 933412'