Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2006

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Antonio Laguna'
_publ_contact_author_address     
;
Departamento de Quimica Inorganica
Universidad de Zaragoza
Zaragoza
E-50009
SPAIN
;

_publ_contact_author_email       ALAGUNA@UNIZAR.ES

_publ_section_title              
;
Synthesis, coordination to Au(I) and photophysical
properties of a novel polyfluorinated benzothiazolephosphine ligand.
;
loop_
_publ_author_name
'Antonio Laguna'
'Eduardo J. Fernandez'
'Jose L. Lopez-de-Luzuriaga'
'Miguel Monge'
;
M.Montiel
;
'M. Elena Olmos'
'Maria Rodriguez-Castillo'

data_mrk-4
_database_code_depnum_ccdc_archive 'CCDC 292271'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H10 Au Cl F4 N P S'
_chemical_formula_weight         623.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   8.3342(3)
_cell_length_b                   10.2580(3)
_cell_length_c                   11.4515(4)
_cell_angle_alpha                97.223(1)
_cell_angle_beta                 96.787(1)
_cell_angle_gamma                97.010(1)
_cell_volume                     955.08(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    11159
_cell_measurement_theta_min      2.02
_cell_measurement_theta_max      27.99

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             588
_exptl_absorpt_coefficient_mu    8.077
_exptl_absorpt_correction_type   multiscan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   Scalepack

_exptl_special_details           
;
'multi-scan from simmetry-related measurements'

;

_diffrn_ambient_temperature      173(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  'Nonius KappaCCD'
_diffrn_measurement_method       '\w & \f-scan'
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13716
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         27.99
_reflns_number_total             4450
_reflns_number_gt                3979
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius KappaCCD'
_computing_cell_refinement       
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPIII for Windows'
_computing_publication_material  SHELXL-97

_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^)+(0.0465P)^2^+1.2989P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    free
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4450
_refine_ls_number_parameters     293
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0864
_refine_ls_wR_factor_gt          0.0828
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au 0.46584(2) 0.753149(17) 0.520704(15) 0.03534(8) Uani 1 1 d . . .
Cl Cl 0.48948(19) 0.82403(14) 0.34220(11) 0.0498(3) Uani 1 1 d . . .
P P 0.44717(14) 0.67734(11) 0.69302(10) 0.0300(2) Uani 1 1 d . . .
C1 C 0.3008(5) 0.5269(4) 0.6702(4) 0.0310(9) Uani 1 1 d U . .
S S 0.21517(14) 0.45929(12) 0.52469(10) 0.0346(2) Uani 1 1 d . . .
N N 0.2557(5) 0.4627(4) 0.7546(4) 0.0327(8) Uani 1 1 d U . .
C11 C 0.1079(5) 0.3329(5) 0.5824(4) 0.0330(9) Uani 1 1 d DU . .
C12 C 0.1454(5) 0.3520(4) 0.7064(4) 0.0307(9) Uani 1 1 d DU . .
C13 C 0.0721(6) 0.2598(5) 0.7709(4) 0.0357(10) Uani 1 1 d DU . .
C14 C -0.0343(6) 0.1530(5) 0.7117(5) 0.0385(10) Uani 1 1 d DU . .
C15 C -0.0705(6) 0.1357(5) 0.5891(5) 0.0392(10) Uani 1 1 d DU . .
C16 C -0.0015(6) 0.2247(5) 0.5235(4) 0.0382(10) Uani 1 1 d DU . .
F13 F 0.1041(4) 0.2763(3) 0.8895(3) 0.0461(7) Uani 1 1 d DU . .
F14 F -0.1039(4) 0.0634(3) 0.7726(3) 0.0499(8) Uani 1 1 d DU . .
F15 F -0.1725(4) 0.0280(3) 0.5340(3) 0.0529(8) Uani 1 1 d DU . .
F16 F -0.0372(4) 0.2059(3) 0.4050(3) 0.0525(8) Uani 1 1 d DU . .
C21 C 0.6364(5) 0.6313(4) 0.7586(4) 0.0319(9) Uani 1 1 d DU . .
C22 C 0.7739(6) 0.7281(5) 0.7707(4) 0.0393(10) Uani 1 1 d DU . .
C23 C 0.9237(6) 0.7017(5) 0.8228(5) 0.0418(11) Uani 1 1 d DU . .
C24 C 0.9384(6) 0.5820(5) 0.8612(5) 0.0414(11) Uani 1 1 d DU . .
C25 C 0.8039(6) 0.4861(6) 0.8487(6) 0.0467(12) Uani 1 1 d DU . .
C26 C 0.6530(6) 0.5104(5) 0.7980(5) 0.0412(11) Uani 1 1 d DU . .
C31 C 0.3809(5) 0.7858(4) 0.8093(4) 0.0310(9) Uani 1 1 d DU . .
C32 C 0.3387(6) 0.9080(5) 0.7850(5) 0.0360(10) Uani 1 1 d DU . .
C33 C 0.2927(6) 0.9939(5) 0.8742(5) 0.0425(11) Uani 1 1 d DU . .
C34 C 0.2855(7) 0.9592(5) 0.9860(5) 0.0435(11) Uani 1 1 d DU . .
C35 C 0.3280(6) 0.8374(5) 1.0102(5) 0.0416(11) Uani 1 1 d DU . .
C36 C 0.3772(6) 0.7511(5) 0.9229(4) 0.0365(10) Uani 1 1 d DU . .
H22 H 0.757(7) 0.814(6) 0.741(5) 0.045(15) Uiso 1 1 d . . .
H23 H 1.033(9) 0.762(6) 0.821(6) 0.055(18) Uiso 1 1 d . . .
H24 H 1.044(7) 0.564(5) 0.893(4) 0.030(12) Uiso 1 1 d . . .
H25 H 0.816(8) 0.391(7) 0.878(6) 0.064(19) Uiso 1 1 d . . .
H26 H 0.567(8) 0.449(6) 0.793(5) 0.045(16) Uiso 1 1 d . . .
H32 H 0.336(8) 0.925(6) 0.715(6) 0.046(17) Uiso 1 1 d . . .
H33 H 0.275(7) 1.072(6) 0.859(5) 0.033(14) Uiso 1 1 d . . .
H34 H 0.249(7) 1.014(6) 1.046(5) 0.043(15) Uiso 1 1 d . . .
H35 H 0.321(7) 0.812(5) 1.085(5) 0.038(14) Uiso 1 1 d . . .
H36 H 0.412(7) 0.667(6) 0.937(5) 0.047(16) Uiso 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
Au 0.03545(12) 0.03935(12) 0.03188(11) 0.00771(7) 0.00651(7) 0.00313(7)
Cl 0.0653(9) 0.0495(7) 0.0343(6) 0.0126(5) 0.0081(6) -0.0010(6)
P 0.0280(5) 0.0323(6) 0.0298(6) 0.0054(4) 0.0053(4) 0.0027(4)
C1 0.029(2) 0.031(2) 0.032(2) 0.0028(17) 0.0039(17) 0.0052(17)
S 0.0316(6) 0.0407(6) 0.0303(5) 0.0053(4) 0.0037(4) 0.0003(5)
N 0.0295(19) 0.033(2) 0.035(2) 0.0041(15) 0.0041(15) 0.0019(15)
C11 0.027(2) 0.039(2) 0.033(2) 0.0046(18) 0.0067(17) 0.0001(17)
C12 0.027(2) 0.032(2) 0.034(2) 0.0005(16) 0.0060(16) 0.0065(16)
C13 0.040(3) 0.037(2) 0.032(2) 0.0046(18) 0.0110(18) 0.0061(19)
C14 0.038(3) 0.033(2) 0.046(3) 0.0063(19) 0.012(2) 0.0043(19)
C15 0.031(2) 0.037(2) 0.047(3) -0.0029(19) 0.0083(19) -0.0010(18)
C16 0.033(2) 0.046(3) 0.033(2) -0.0013(19) 0.0015(18) 0.0050(19)
F13 0.060(2) 0.0436(16) 0.0341(15) 0.0068(12) 0.0093(13) 0.0011(14)
F14 0.056(2) 0.0402(16) 0.0540(19) 0.0102(13) 0.0190(15) -0.0046(14)
F15 0.0455(18) 0.0447(17) 0.061(2) -0.0076(14) 0.0063(15) -0.0083(14)
F16 0.0506(19) 0.063(2) 0.0343(16) -0.0045(14) 0.0004(13) -0.0132(15)
C21 0.027(2) 0.036(2) 0.033(2) 0.0060(17) 0.0056(17) 0.0053(17)
C22 0.033(2) 0.045(3) 0.040(3) 0.007(2) 0.0061(19) 0.002(2)
C23 0.030(2) 0.050(3) 0.044(3) 0.004(2) 0.005(2) 0.001(2)
C24 0.030(2) 0.055(3) 0.041(3) 0.006(2) 0.007(2) 0.012(2)
C25 0.034(3) 0.043(3) 0.063(4) 0.013(2) 0.003(2) 0.007(2)
C26 0.030(2) 0.039(3) 0.055(3) 0.011(2) 0.005(2) 0.006(2)
C31 0.025(2) 0.032(2) 0.034(2) 0.0032(17) 0.0023(16) -0.0010(16)
C32 0.035(2) 0.034(2) 0.038(3) 0.0043(19) 0.0019(19) 0.0022(19)
C33 0.041(3) 0.032(3) 0.052(3) 0.000(2) 0.001(2) 0.005(2)
C34 0.038(3) 0.041(3) 0.046(3) -0.011(2) 0.010(2) 0.000(2)
C35 0.041(3) 0.049(3) 0.035(3) 0.001(2) 0.011(2) 0.002(2)
C36 0.037(2) 0.036(2) 0.034(2) 0.0023(18) 0.0028(18) 0.0027(19)

_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
Au P 2.2252(12) . ?
Au Cl 2.2759(13) . ?
P C21 1.807(5) . ?
P C31 1.808(5) . ?
P C1 1.817(5) . ?
C1 N 1.302(6) . ?
C1 S 1.753(5) . ?
S C11 1.729(5) . ?
N C12 1.381(6) . ?
C11 C16 1.392(7) . ?
C11 C12 1.401(6) . ?
C12 C13 1.398(7) . ?
C13 F13 1.339(6) . ?
C13 C14 1.371(7) . ?
C14 F14 1.340(6) . ?
C14 C15 1.385(7) . ?
C15 F15 1.345(5) . ?
C15 C16 1.369(7) . ?
C16 F16 1.339(6) . ?
C21 C26 1.388(6) . ?
C21 C22 1.404(6) . ?
C22 C23 1.391(7) . ?
C23 C24 1.370(7) . ?
C24 C25 1.379(7) . ?
C25 C26 1.386(7) . ?
C31 C36 1.394(6) . ?
C31 C32 1.395(6) . ?
C32 C33 1.384(7) . ?
C33 C34 1.377(7) . ?
C34 C35 1.391(7) . ?
C35 C36 1.384(7) . ?

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
P Au Cl 177.87(5) . . ?
C21 P C31 105.4(2) . . ?
C21 P C1 105.5(2) . . ?
C31 P C1 105.2(2) . . ?
C21 P Au 113.18(15) . . ?
C31 P Au 116.97(15) . . ?
C1 P Au 109.74(15) . . ?
N C1 S 116.6(3) . . ?
N C1 P 124.7(4) . . ?
S C1 P 118.7(3) . . ?
C11 S C1 88.3(2) . . ?
C1 N C12 109.7(4) . . ?
C16 C11 C12 120.9(4) . . ?
C16 C11 S 129.3(4) . . ?
C12 C11 S 109.7(3) . . ?
N C12 C13 125.4(4) . . ?
N C12 C11 115.6(4) . . ?
C13 C12 C11 119.0(4) . . ?
F13 C13 C14 120.2(4) . . ?
F13 C13 C12 120.3(4) . . ?
C14 C13 C12 119.5(5) . . ?
F14 C14 C13 119.9(5) . . ?
F14 C14 C15 119.2(4) . . ?
C13 C14 C15 120.8(5) . . ?
F15 C15 C16 119.8(5) . . ?
F15 C15 C14 119.1(5) . . ?
C16 C15 C14 121.1(4) . . ?
F16 C16 C15 120.2(4) . . ?
F16 C16 C11 121.1(4) . . ?
C15 C16 C11 118.7(4) . . ?
C26 C21 C22 119.2(4) . . ?
C26 C21 P 125.0(3) . . ?
C22 C21 P 115.8(3) . . ?
C23 C22 C21 119.5(5) . . ?
C24 C23 C22 120.7(5) . . ?
C23 C24 C25 120.1(5) . . ?
C24 C25 C26 120.3(5) . . ?
C25 C26 C21 120.2(5) . . ?
C36 C31 C32 120.0(4) . . ?
C36 C31 P 121.0(3) . . ?
C32 C31 P 118.9(3) . . ?
C33 C32 C31 119.5(5) . . ?
C34 C33 C32 120.8(5) . . ?
C33 C34 C35 119.6(5) . . ?
C36 C35 C34 120.5(5) . . ?
C35 C36 C31 119.5(5) . . ?

_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_theta_full        27.99
_diffrn_measured_fraction_theta_full 0.965
_refine_diff_density_max         1.334
_refine_diff_density_min         -1.246
_refine_diff_density_rms         0.137

############################################END of data for complex 2

#data for complex 3 in the paper:

data_mrk8
_database_code_depnum_ccdc_archive 'CCDC 292272'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H10 Au F9 N P S'
_chemical_formula_weight         755.34

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'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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                   8.5376(2)
_cell_length_b                   18.7340(5)
_cell_length_c                   14.7669(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.7570(10)
_cell_angle_gamma                90.00
_cell_volume                     2361.66(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5154
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      27.85

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1432
_exptl_absorpt_coefficient_mu    6.473
_exptl_absorpt_correction_type   multiscan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   Scalepack

_exptl_special_details           
;
'multi-scan from simmetry-related measurements'
;

_diffrn_ambient_temperature      173(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  'Nonius KappaCCD'
_diffrn_measurement_method       '\w & \f-scan'
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18493
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.17
_diffrn_reflns_theta_max         27.85
_reflns_number_total             5465
_reflns_number_gt                4627
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius KappaCCD'
_computing_cell_refinement       
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPIII for Windows'
_computing_publication_material  SHELXL-97

_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^)+(0.0186P)^2^+3.0204P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    free
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5465
_refine_ls_number_parameters     383
_refine_ls_number_restraints     123
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_ref         0.0583
_refine_ls_wR_factor_gt          0.0549
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.029
_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
Au Au 0.020107(16) 0.395335(7) 0.137728(9) 0.02475(5) Uani 1 1 d . . .
P P -0.04795(11) 0.49218(5) 0.22202(6) 0.02330(19) Uani 1 1 d . . .
C1 C -0.1805(4) 0.54555(17) 0.1503(2) 0.0239(7) Uani 1 1 d U . .
N N -0.2535(3) 0.60309(14) 0.17469(19) 0.0246(6) Uani 1 1 d U . .
S S -0.22374(10) 0.51317(5) 0.04117(6) 0.02536(18) Uani 1 1 d . . .
C11 C -0.3512(4) 0.62657(17) 0.1055(2) 0.0225(7) Uani 1 1 d DU . .
C12 C -0.3533(4) 0.58344(17) 0.0271(2) 0.0229(7) Uani 1 1 d DU . .
C13 C -0.4473(4) 0.60132(18) -0.0467(2) 0.0267(7) Uani 1 1 d DU . .
C14 C -0.5391(4) 0.66124(19) -0.0433(2) 0.0288(8) Uani 1 1 d DU . .
C15 C -0.5383(4) 0.70433(17) 0.0336(2) 0.0291(8) Uani 1 1 d DU . .
C16 C -0.4455(4) 0.68803(18) 0.1071(2) 0.0282(7) Uani 1 1 d DU . .
F13 F -0.4484(3) 0.56049(12) -0.12193(13) 0.0364(5) Uani 1 1 d DU . .
F14 F -0.6316(3) 0.67957(12) -0.11424(15) 0.0413(5) Uani 1 1 d DU . .
F15 F -0.6293(3) 0.76289(11) 0.03317(16) 0.0422(6) Uani 1 1 d DU . .
F16 F -0.4434(3) 0.73149(11) 0.17923(15) 0.0398(6) Uani 1 1 d DU . .
C21 C -0.1722(4) 0.47108(17) 0.3170(2) 0.0235(7) Uani 1 1 d DU . .
C22 C -0.2970(5) 0.4245(2) 0.3003(3) 0.0330(8) Uani 1 1 d DU . .
C23 C -0.3993(5) 0.4067(2) 0.3696(3) 0.0377(9) Uani 1 1 d DU . .
C24 C -0.3750(5) 0.4346(2) 0.4548(3) 0.0370(9) Uani 1 1 d DU . .
C25 C -0.2499(5) 0.4794(2) 0.4716(3) 0.0414(10) Uani 1 1 d DU . .
C26 C -0.1484(5) 0.4988(2) 0.4027(3) 0.0346(9) Uani 1 1 d DU . .
C31 C 0.1042(4) 0.55290(18) 0.2605(2) 0.0249(7) Uani 1 1 d DU . .
C32 C 0.2581(4) 0.5275(2) 0.2643(2) 0.0300(8) Uani 1 1 d DU . .
C33 C 0.3791(5) 0.5720(2) 0.2930(3) 0.0352(9) Uani 1 1 d DU . .
C34 C 0.3461(5) 0.6418(2) 0.3181(3) 0.0350(9) Uani 1 1 d DU . .
C35 C 0.1927(5) 0.6669(2) 0.3158(3) 0.0400(10) Uani 1 1 d DU . .
C36 C 0.0725(5) 0.6227(2) 0.2870(3) 0.0331(8) Uani 1 1 d DU . .
C41 C 0.0647(4) 0.30855(17) 0.0571(2) 0.0243(7) Uani 1 1 d DU . .
C42 C 0.1755(4) 0.25718(18) 0.0803(2) 0.0291(8) Uani 1 1 d DU . .
C43 C 0.2080(4) 0.19869(18) 0.0265(3) 0.0332(8) Uani 1 1 d DU . .
C44 C 0.1272(5) 0.18967(19) -0.0542(3) 0.0372(9) Uani 1 1 d DU . .
C45 C 0.0170(5) 0.2392(2) -0.0809(3) 0.0335(8) Uani 1 1 d DU . .
C46 C -0.0114(4) 0.29712(18) -0.0247(2) 0.0292(8) Uani 1 1 d DU . .
F42 F 0.2600(3) 0.26296(12) 0.15824(15) 0.0438(6) Uani 1 1 d DU . .
F43 F 0.3197(3) 0.15092(13) 0.05133(19) 0.0549(7) Uani 1 1 d DU . .
F44 F 0.1596(3) 0.13334(13) -0.10770(18) 0.0556(7) Uani 1 1 d DU . .
F45 F -0.0626(3) 0.23020(14) -0.15930(17) 0.0542(7) Uani 1 1 d DU . .
F46 F -0.1200(3) 0.34547(12) -0.05459(16) 0.0418(6) Uani 1 1 d DU . .
H22 H -0.308(4) 0.4040(17) 0.245(3) 0.022(9) Uiso 1 1 d . . .
H23 H -0.488(5) 0.374(2) 0.357(3) 0.040(12) Uiso 1 1 d . . .
H24 H -0.440(5) 0.422(2) 0.500(3) 0.041(12) Uiso 1 1 d . . .
H25 H -0.233(6) 0.499(3) 0.526(3) 0.066(15) Uiso 1 1 d . . .
H26 H -0.071(4) 0.5309(19) 0.415(2) 0.021(9) Uiso 1 1 d . . .
H32 H 0.281(4) 0.484(2) 0.249(3) 0.030(10) Uiso 1 1 d . . .
H33 H 0.486(5) 0.553(2) 0.301(3) 0.035(11) Uiso 1 1 d . . .
H34 H 0.423(4) 0.6719(18) 0.338(2) 0.018(9) Uiso 1 1 d . . .
H35 H 0.176(5) 0.717(2) 0.333(3) 0.048(13) Uiso 1 1 d . . .
H36 H -0.029(4) 0.6392(17) 0.285(2) 0.012(8) Uiso 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
Au 0.02530(8) 0.02420(7) 0.02477(7) -0.00222(5) 0.00115(5) 0.00143(5)
P 0.0243(5) 0.0245(4) 0.0210(4) -0.0012(3) 0.0001(4) 0.0016(3)
C1 0.0245(19) 0.0273(17) 0.0200(15) -0.0016(13) 0.0011(14) -0.0035(14)
N 0.0240(16) 0.0271(14) 0.0225(13) -0.0004(12) -0.0030(12) -0.0011(12)
S 0.0248(5) 0.0291(4) 0.0222(4) -0.0027(3) 0.0002(3) 0.0019(3)
C11 0.0206(18) 0.0237(15) 0.0232(15) 0.0006(13) -0.0021(14) -0.0020(13)
C12 0.0199(18) 0.0258(16) 0.0231(15) -0.0008(13) 0.0006(14) -0.0010(13)
C13 0.0253(19) 0.0328(18) 0.0221(15) -0.0034(14) -0.0005(14) -0.0014(14)
C14 0.026(2) 0.0333(18) 0.0270(16) 0.0046(14) -0.0047(15) -0.0022(15)
C15 0.027(2) 0.0227(16) 0.0371(19) -0.0007(14) -0.0063(16) 0.0022(14)
C16 0.031(2) 0.0250(16) 0.0287(16) -0.0053(14) -0.0021(15) -0.0011(14)
F13 0.0354(13) 0.0480(13) 0.0256(10) -0.0082(9) -0.0072(9) 0.0059(10)
F14 0.0422(14) 0.0457(13) 0.0354(11) -0.0001(10) -0.0206(10) 0.0078(11)
F15 0.0458(15) 0.0289(11) 0.0515(14) -0.0047(10) -0.0158(12) 0.0124(10)
F16 0.0515(15) 0.0337(12) 0.0339(12) -0.0114(9) -0.0114(11) 0.0102(10)
C21 0.0233(18) 0.0222(15) 0.0249(16) 0.0027(13) -0.0010(14) 0.0025(13)
C22 0.038(2) 0.0328(19) 0.0276(18) -0.0019(16) -0.0040(17) -0.0048(16)
C23 0.034(2) 0.036(2) 0.044(2) 0.0083(17) 0.0006(19) -0.0094(17)
C24 0.041(2) 0.036(2) 0.0347(19) 0.0085(17) 0.0118(19) -0.0013(17)
C25 0.051(3) 0.047(2) 0.0267(19) -0.0057(18) 0.0051(18) -0.007(2)
C26 0.033(2) 0.041(2) 0.0297(18) -0.0045(16) -0.0003(17) -0.0106(18)
C31 0.0242(19) 0.0308(17) 0.0197(15) 0.0013(13) -0.0004(14) -0.0008(14)
C32 0.025(2) 0.036(2) 0.0292(18) -0.0009(16) 0.0022(16) 0.0023(16)
C33 0.021(2) 0.049(2) 0.035(2) -0.0001(18) 0.0004(17) -0.0012(17)
C34 0.031(2) 0.043(2) 0.0305(19) 0.0013(17) -0.0077(17) -0.0120(18)
C35 0.040(2) 0.033(2) 0.047(2) -0.0024(18) -0.011(2) -0.0016(17)
C36 0.029(2) 0.0345(19) 0.036(2) -0.0030(16) -0.0061(17) 0.0019(16)
C41 0.0225(18) 0.0236(15) 0.0270(16) -0.0012(13) 0.0016(14) -0.0009(13)
C42 0.027(2) 0.0292(17) 0.0316(18) 0.0003(14) -0.0003(16) -0.0018(14)
C43 0.027(2) 0.0254(17) 0.047(2) -0.0020(16) 0.0008(17) 0.0049(15)
C44 0.038(2) 0.0277(18) 0.046(2) -0.0107(17) 0.0035(18) 0.0001(16)
C45 0.033(2) 0.039(2) 0.0289(17) -0.0045(15) -0.0050(16) -0.0027(16)
C46 0.0253(19) 0.0266(17) 0.0356(18) 0.0011(14) 0.0005(15) 0.0037(14)
F42 0.0456(15) 0.0449(13) 0.0405(13) -0.0038(10) -0.0163(11) 0.0066(11)
F43 0.0454(16) 0.0399(13) 0.0790(19) -0.0107(13) -0.0149(14) 0.0210(11)
F44 0.0632(18) 0.0406(13) 0.0629(17) -0.0273(13) -0.0001(14) 0.0088(12)
F45 0.0665(18) 0.0549(16) 0.0405(13) -0.0175(12) -0.0204(12) 0.0039(13)
F46 0.0427(14) 0.0383(12) 0.0442(13) -0.0034(10) -0.0136(11) 0.0121(10)

_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
Au C41 2.054(3) . ?
Au P 2.2798(8) . ?
P C31 1.812(4) . ?
P C21 1.813(3) . ?
P C1 1.836(4) . ?
C1 N 1.299(4) . ?
C1 S 1.757(3) . ?
N C11 1.382(4) . ?
S C12 1.730(3) . ?
C11 C16 1.405(5) . ?
C11 C12 1.412(5) . ?
C12 C13 1.386(5) . ?
C13 F13 1.349(4) . ?
C13 C14 1.370(5) . ?
C14 F14 1.348(4) . ?
C14 C15 1.393(5) . ?
C15 F15 1.344(4) . ?
C15 C16 1.370(5) . ?
C16 F16 1.340(4) . ?
C21 C26 1.381(5) . ?
C21 C22 1.397(5) . ?
C22 C23 1.394(5) . ?
C22 H22 0.90(4) . ?
C23 C24 1.375(5) . ?
C23 H23 0.99(4) . ?
C24 C25 1.378(6) . ?
C24 H24 0.90(4) . ?
C25 C26 1.393(5) . ?
C25 H25 0.90(5) . ?
C26 H26 0.91(4) . ?
C31 C36 1.392(5) . ?
C31 C32 1.398(5) . ?
C32 C33 1.390(5) . ?
C32 H32 0.87(4) . ?
C33 C34 1.388(6) . ?
C33 H33 0.98(4) . ?
C34 C35 1.392(6) . ?
C34 H34 0.91(4) . ?
C35 C36 1.383(5) . ?
C35 H35 0.98(4) . ?
C36 H36 0.92(3) . ?
C41 C46 1.380(5) . ?
C41 C42 1.389(5) . ?
C42 F42 1.355(4) . ?
C42 C43 1.384(5) . ?
C43 F43 1.355(4) . ?
C43 C44 1.378(5) . ?
C44 F44 1.349(4) . ?
C44 C45 1.376(5) . ?
C45 F45 1.345(4) . ?
C45 C46 1.391(5) . ?
C46 F46 1.366(4) . ?

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
C41 Au P 175.59(10) . . ?
C31 P C21 108.56(15) . . ?
C31 P C1 105.82(15) . . ?
C21 P C1 101.69(15) . . ?
C31 P Au 118.95(11) . . ?
C21 P Au 113.88(11) . . ?
C1 P Au 106.15(11) . . ?
N C1 S 116.4(3) . . ?
N C1 P 125.9(3) . . ?
S C1 P 117.49(18) . . ?
C1 N C11 110.3(3) . . ?
C12 S C1 88.49(16) . . ?
N C11 C16 126.0(3) . . ?
N C11 C12 115.1(3) . . ?
C16 C11 C12 118.8(3) . . ?
C13 C12 C11 120.5(3) . . ?
C13 C12 S 129.9(3) . . ?
C11 C12 S 109.7(3) . . ?
F13 C13 C14 119.8(3) . . ?
F13 C13 C12 120.6(3) . . ?
C14 C13 C12 119.6(3) . . ?
F14 C14 C13 120.6(3) . . ?
F14 C14 C15 118.9(3) . . ?
C13 C14 C15 120.6(3) . . ?
F15 C15 C16 120.9(3) . . ?
F15 C15 C14 118.2(3) . . ?
C16 C15 C14 120.9(3) . . ?
F16 C16 C15 119.7(3) . . ?
F16 C16 C11 120.7(3) . . ?
C15 C16 C11 119.6(3) . . ?
C26 C21 C22 119.9(3) . . ?
C26 C21 P 123.1(3) . . ?
C22 C21 P 116.9(3) . . ?
C23 C22 C21 120.3(4) . . ?
C23 C22 H22 120(2) . . ?
C21 C22 H22 119(2) . . ?
C24 C23 C22 119.4(4) . . ?
C24 C23 H23 121(2) . . ?
C22 C23 H23 119(2) . . ?
C23 C24 C25 120.2(4) . . ?
C23 C24 H24 120(3) . . ?
C25 C24 H24 120(3) . . ?
C24 C25 C26 121.0(4) . . ?
C24 C25 H25 122(3) . . ?
C26 C25 H25 117(3) . . ?
C21 C26 C25 119.1(4) . . ?
C21 C26 H26 122(2) . . ?
C25 C26 H26 119(2) . . ?
C36 C31 C32 119.7(3) . . ?
C36 C31 P 122.4(3) . . ?
C32 C31 P 117.9(3) . . ?
C33 C32 C31 120.1(4) . . ?
C33 C32 H32 118(3) . . ?
C31 C32 H32 122(3) . . ?
C34 C33 C32 119.7(4) . . ?
C34 C33 H33 120(2) . . ?
C32 C33 H33 120(2) . . ?
C33 C34 C35 120.4(4) . . ?
C33 C34 H34 121(2) . . ?
C35 C34 H34 118(2) . . ?
C36 C35 C34 120.0(4) . . ?
C36 C35 H35 123(3) . . ?
C34 C35 H35 117(3) . . ?
C35 C36 C31 120.2(4) . . ?
C35 C36 H36 120(2) . . ?
C31 C36 H36 120(2) . . ?
C46 C41 C42 114.8(3) . . ?
C46 C41 Au 122.8(2) . . ?
C42 C41 Au 122.5(3) . . ?
F42 C42 C43 116.3(3) . . ?
F42 C42 C41 120.5(3) . . ?
C43 C42 C41 123.3(3) . . ?
F43 C43 C44 119.7(3) . . ?
F43 C43 C42 120.9(3) . . ?
C44 C43 C42 119.4(3) . . ?
F44 C44 C45 120.2(3) . . ?
F44 C44 C43 119.9(3) . . ?
C45 C44 C43 119.9(3) . . ?
F45 C45 C44 120.0(3) . . ?
F45 C45 C46 121.5(3) . . ?
C44 C45 C46 118.6(3) . . ?
F46 C46 C41 119.3(3) . . ?
F46 C46 C45 116.6(3) . . ?
C41 C46 C45 124.1(3) . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        27.85
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         0.995
_refine_diff_density_min         -1.344
_refine_diff_density_rms         0.115

################################END of data for complex 3