# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 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_2

_audit_update_record             
;
2013-10-30 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;\
aqua[2-(pyridin-2-yl-κN)phenyl-κC¹][2,4,6-\
tris(trifluoromethyl)phenyl]gold(+) trifluoromethanesulfonate(-)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H12 Au F9 N O, C F3 O3 S'
_chemical_formula_sum            'C21 H12 Au F12 N O4 S'
_chemical_formula_weight         799.34

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'
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'
S S 0.1246 0.1234 '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'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   8.3536(2)
_cell_length_b                   12.4389(3)
_cell_length_c                   12.5317(3)
_cell_angle_alpha                76.432(2)
_cell_angle_beta                 88.908(2)
_cell_angle_gamma                81.078(2)
_cell_volume                     1250.30(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    183(2)
_cell_measurement_reflns_used    12747
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      32.44

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    6.086
_exptl_absorpt_correction_T_min  0.399
_exptl_absorpt_correction_T_max  0.626
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           ?

_diffrn_ambient_temperature      183(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25802
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.77
_diffrn_reflns_theta_max         30.51
_reflns_number_total             7588
_reflns_number_gt                6904
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, version 1.171.36.20 (Agilent, 2011)
;
_computing_cell_refinement       
;
CrysAlisPro, version 1.171.36.20 (Agilent, 2011)
;
_computing_data_reduction        
;
CrysAlisPro, version 1.171.36.20 (Agilent, 2011)
;
_computing_structure_solution    
; SHELXS97 (Sheldrick, 2008) 
;
_computing_structure_refinement  
; SHELXL97 (Sheldrick, 2008)
;
_computing_molecular_graphics    
;
ORTEP-3 for Windows (Farrugia, 1997) and/or Mercury (Macrae et
al.,
2006)
;
_computing_publication_material  
; 
WinGX (Farrugia, 1999), PLATON for Windows (Spek, 2003) and
publCIF (Westrip, 2010)
;

_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     
'w=1/[σ²(Fo²)+(0.0355P)²] 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         7588
_refine_ls_number_parameters     367
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0758
_refine_ls_wR_factor_gt          0.0724
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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
C1 C 0.4602(4) 0.5839(3) 0.1786(3) 0.0250(7) Uani 1 1 d . . .
C2 C 0.4194(4) 0.5060(3) 0.2678(3) 0.0327(8) Uani 1 1 d . . .
H2 H 0.3393 0.5267 0.3149 0.039 Uiso 1 1 calc R . .
C3 C 0.4978(5) 0.3965(3) 0.2876(3) 0.0376(9) Uani 1 1 d . . .
H3 H 0.4690 0.3437 0.3475 0.045 Uiso 1 1 calc R . .
C4 C 0.6172(5) 0.3652(3) 0.2198(3) 0.0385(9) Uani 1 1 d . . .
H4 H 0.6697 0.2916 0.2342 0.046 Uiso 1 1 calc R . .
C5 C 0.6601(4) 0.4427(3) 0.1299(3) 0.0335(8) Uani 1 1 d . . .
H5 H 0.7413 0.4211 0.0840 0.040 Uiso 1 1 calc R . .
C6 C 0.5819(4) 0.5534(3) 0.1077(3) 0.0278(7) Uani 1 1 d . . .
C7 C 0.6221(4) 0.6406(3) 0.0146(3) 0.0268(7) Uani 1 1 d . . .
C8 C 0.7436(4) 0.6266(4) -0.0593(3) 0.0352(8) Uani 1 1 d . . .
H8 H 0.8056 0.5567 -0.0544 0.042 Uiso 1 1 calc R . .
C9 C 0.7724(5) 0.7180(4) -0.1412(3) 0.0416(10) Uani 1 1 d . . .
H9 H 0.8561 0.7103 -0.1901 0.050 Uiso 1 1 calc R . .
C10 C 0.6763(5) 0.8197(4) -0.1492(3) 0.0410(10) Uani 1 1 d . . .
H10 H 0.6923 0.8809 -0.2050 0.049 Uiso 1 1 calc R . .
C11 C 0.5559(5) 0.8304(3) -0.0740(3) 0.0339(8) Uani 1 1 d . . .
H11 H 0.4914 0.8995 -0.0790 0.041 Uiso 1 1 calc R . .
C12 C 0.2258(4) 0.7340(3) 0.2663(3) 0.0235(6) Uani 1 1 d . . .
C13 C 0.2829(4) 0.7501(3) 0.3649(3) 0.0263(7) Uani 1 1 d . . .
C14 C 0.1953(4) 0.7301(3) 0.4607(3) 0.0312(7) Uani 1 1 d . . .
H14 H 0.2361 0.7409 0.5253 0.037 Uiso 1 1 calc R . .
C15 C 0.0468(4) 0.6939(3) 0.4597(3) 0.0307(8) Uani 1 1 d . . .
C16 C -0.0167(4) 0.6828(3) 0.3632(3) 0.0283(7) Uani 1 1 d . . .
H16 H -0.1181 0.6609 0.3621 0.034 Uiso 1 1 calc R . .
C17 C 0.0710(4) 0.7046(3) 0.2669(3) 0.0247(6) Uani 1 1 d . . .
C18 C 0.4447(5) 0.7893(4) 0.3713(3) 0.0378(9) Uani 1 1 d . . .
C19 C -0.0465(5) 0.6688(4) 0.5637(3) 0.0465(11) Uani 1 1 d . . .
C20 C -0.0062(4) 0.6908(4) 0.1645(3) 0.0348(8) Uani 1 1 d . . .
C21 C -0.1920(5) 1.0235(4) 0.3248(3) 0.0434(10) Uani 1 1 d . . .
N1 N 0.5305(3) 0.7423(3) 0.0065(2) 0.0269(6) Uani 1 1 d . . .
O2 O 0.0693(3) 0.9965(3) 0.2165(2) 0.0481(7) Uani 1 1 d . . .
O3 O -0.1848(4) 1.0033(3) 0.1261(2) 0.0568(9) Uani 1 1 d . . .
O4 O -0.1133(5) 1.1730(3) 0.1610(3) 0.0687(12) Uani 1 1 d . . .
F1 F 0.5675(3) 0.7090(3) 0.3659(3) 0.0692(9) Uani 1 1 d . . .
F2 F 0.4622(3) 0.8757(3) 0.2895(2) 0.0604(8) Uani 1 1 d . . .
F3 F 0.4659(3) 0.8198(3) 0.4635(2) 0.0556(7) Uani 1 1 d . . .
F4 F 0.0404(4) 0.6218(5) 0.6480(2) 0.140(2) Uani 1 1 d . . .
F5 F -0.1368(6) 0.7534(3) 0.5832(3) 0.131(2) Uani 1 1 d . . .
F6 F -0.1495(5) 0.6001(4) 0.5600(3) 0.1113(16) Uani 1 1 d . . .
F7 F -0.1641(3) 0.6933(3) 0.1738(2) 0.0664(9) Uani 1 1 d . . .
F8 F 0.0539(4) 0.5958(3) 0.1393(3) 0.0794(10) Uani 1 1 d . . .
F9 F 0.0138(3) 0.7703(3) 0.0771(2) 0.0653(9) Uani 1 1 d . . .
F10 F -0.1908(4) 0.9160(2) 0.3626(2) 0.0705(9) Uani 1 1 d . . .
F11 F -0.1179(4) 1.0614(4) 0.3969(3) 0.0885(12) Uani 1 1 d . . .
F12 F -0.3442(3) 1.0728(2) 0.3178(2) 0.0646(8) Uani 1 1 d . . .
S1 S -0.09397(12) 1.05446(8) 0.19248(8) 0.0384(2) Uani 1 1 d . . .
Au1 Au 0.367226(13) 0.746885(10) 0.132970(9) 0.02237(5) Uani 1 1 d . . .
O1 O 0.2833(3) 0.9212(2) 0.0790(2) 0.0317(6) Uani 1 1 d . . .
H1A H 0.216(6) 0.959(4) 0.100(4) 0.038 Uiso 1 1 d . . .
H1B H 0.252(5) 0.945(4) 0.001(4) 0.038 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
C1 C2 1.372(5) . ?
C1 C6 1.404(5) . ?
C1 Au1 2.007(3) . ?
C2 C3 1.384(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.368(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.395(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.468(5) . ?
C7 N1 1.357(5) . ?
C7 C8 1.379(5) . ?
C8 C9 1.389(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.373(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.377(5) . ?
C10 H10 0.9300 . ?
C11 N1 1.345(4) . ?
C11 H11 0.9300 . ?
C12 C17 1.397(4) . ?
C12 C13 1.401(5) . ?
C12 Au1 2.018(3) . ?
C13 C14 1.386(4) . ?
C13 C18 1.515(5) . ?
C14 C15 1.385(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.375(5) . ?
C15 C19 1.500(5) . ?
C16 C17 1.393(4) . ?
C16 H16 0.9300 . ?
C17 C20 1.504(5) . ?
C18 F3 1.321(4) . ?
C18 F2 1.324(5) . ?
C18 F1 1.329(5) . ?
C19 F4 1.262(5) . ?
C19 F5 1.266(6) . ?
C19 F6 1.313(5) . ?
C20 F8 1.316(5) . ?
C20 F7 1.318(4) . ?
C20 F9 1.320(4) . ?
C21 F10 1.308(5) . ?
C21 F11 1.316(6) . ?
C21 F12 1.318(5) . ?
C21 S1 1.821(4) . ?
N1 Au1 2.076(3) . ?
O2 S1 1.442(3) . ?
O3 S1 1.447(4) . ?
O4 S1 1.419(3) . ?
Au1 O1 2.124(3) . ?
O1 H1A 0.76(5) . ?
O1 H1B 0.98(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
C2 C1 C6 120.4(3) . . ?
C2 C1 Au1 127.6(3) . . ?
C6 C1 Au1 112.0(2) . . ?
C1 C2 C3 119.8(4) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 120.7(4) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 120.2(4) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 120.3(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 118.7(3) . . ?
C5 C6 C7 123.3(3) . . ?
C1 C6 C7 118.0(3) . . ?
N1 C7 C8 120.3(3) . . ?
N1 C7 C6 114.1(3) . . ?
C8 C7 C6 125.6(3) . . ?
C7 C8 C9 119.4(4) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C10 C9 C8 119.4(3) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C11 119.5(4) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
N1 C11 C10 120.9(4) . . ?
N1 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C17 C12 C13 116.8(3) . . ?
C17 C12 Au1 122.4(2) . . ?
C13 C12 Au1 120.7(2) . . ?
C14 C13 C12 121.8(3) . . ?
C14 C13 C18 117.2(3) . . ?
C12 C13 C18 121.1(3) . . ?
C15 C14 C13 119.6(3) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 C19 119.9(3) . . ?
C14 C15 C19 120.0(4) . . ?
C15 C16 C17 119.9(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C12 121.5(3) . . ?
C16 C17 C20 116.9(3) . . ?
C12 C17 C20 121.6(3) . . ?
F3 C18 F2 107.0(4) . . ?
F3 C18 F1 106.4(3) . . ?
F2 C18 F1 106.6(3) . . ?
F3 C18 C13 112.9(3) . . ?
F2 C18 C13 112.0(3) . . ?
F1 C18 C13 111.5(3) . . ?
F4 C19 F5 108.3(5) . . ?
F4 C19 F6 104.5(4) . . ?
F5 C19 F6 102.7(4) . . ?
F4 C19 C15 114.2(4) . . ?
F5 C19 C15 113.9(4) . . ?
F6 C19 C15 112.2(4) . . ?
F8 C20 F7 107.4(4) . . ?
F8 C20 F9 105.8(3) . . ?
F7 C20 F9 105.8(3) . . ?
F8 C20 C17 112.2(3) . . ?
F7 C20 C17 112.0(3) . . ?
F9 C20 C17 113.2(3) . . ?
F10 C21 F11 108.6(4) . . ?
F10 C21 F12 107.7(4) . . ?
F11 C21 F12 107.3(4) . . ?
F10 C21 S1 112.0(3) . . ?
F11 C21 S1 110.0(3) . . ?
F12 C21 S1 111.1(3) . . ?
C11 N1 C7 120.5(3) . . ?
C11 N1 Au1 125.7(3) . . ?
C7 N1 Au1 113.7(2) . . ?
O4 S1 O2 116.5(2) . . ?
O4 S1 O3 115.0(2) . . ?
O2 S1 O3 112.7(2) . . ?
O4 S1 C21 104.7(2) . . ?
O2 S1 C21 103.21(19) . . ?
O3 S1 C21 102.5(2) . . ?
C1 Au1 C12 91.26(14) . . ?
C1 Au1 N1 82.15(13) . . ?
C12 Au1 N1 172.92(12) . . ?
C1 Au1 O1 176.19(11) . . ?
C12 Au1 O1 92.14(12) . . ?
N1 Au1 O1 94.37(11) . . ?
Au1 O1 H1A 131(3) . . ?
Au1 O1 H1B 114(3) . . ?
H1A O1 H1B 97(4) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        30.51
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.449
_refine_diff_density_min         -1.178
_refine_diff_density_rms         0.141


_database_code_depnum_ccdc_archive 'CCDC 985205'
#######################################################################
#
#                 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_3

_audit_update_record             
;
2013-10-30 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;\
(4-phenylpyridine)[2-(pyridin-2-yl-κN)phenyl-κC¹][2,4,6-\
tris(trifluoromethyl)phenyl]gold(+) trifluoromethanesulfonate(-)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H19 Au F9 N2, C F3 O3 S'
_chemical_formula_sum            'C32 H19 Au F12 N2 O3 S'
_chemical_formula_weight         936.52

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'
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'
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'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   8.6544(2)
_cell_length_b                   11.2053(3)
_cell_length_c                   16.6644(5)
_cell_angle_alpha                96.532(2)
_cell_angle_beta                 93.825(2)
_cell_angle_gamma                95.541(2)
_cell_volume                     1593.10(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    183(2)
_cell_measurement_reflns_used    5614
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      28.38

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.952
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904
_exptl_absorpt_coefficient_mu    4.791
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           ?

_diffrn_ambient_temperature      183(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18265
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_sigmaI/netI    0.0920
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.76
_diffrn_reflns_theta_max         28.45
_reflns_number_total             6741
_reflns_number_gt                5277
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, version 1.171.36.20 (Agilent, 2011)
;
_computing_cell_refinement       
;
CrysAlisPro, version 1.171.36.20 (Agilent, 2011)
;
_computing_data_reduction        
;
CrysAlisPro, version 1.171.36.20 (Agilent, 2011)
;
_computing_structure_solution    
; SHELXS97 (Sheldrick, 2008) 
;
_computing_structure_refinement  
; SHELXL97 (Sheldrick, 2008)
;
_computing_molecular_graphics    
;
ORTEP-3 for Windows (Farrugia, 1997) and/or Mercury (Macrae et
al.,
2006)
;
_computing_publication_material  
; 
WinGX (Farrugia, 1999), PLATON for Windows (Spek, 2003) and
publCIF (Westrip, 2010)
;

_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     
'w=1/[σ²(Fo²)+(0.0200P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6741
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.0880
_refine_ls_wR_factor_gt          0.0757
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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 0.50429(3) 0.75291(2) 0.736908(15) 0.03355(9) Uani 1 1 d . . .
S1 S 0.3792(2) 0.12765(16) 0.87343(12) 0.0538(5) Uani 1 1 d . . .
F2 F 0.6510(4) 0.5324(4) 0.7024(2) 0.0597(11) Uani 1 1 d . . .
F3 F 0.5805(4) 0.3768(3) 0.6188(3) 0.0568(11) Uani 1 1 d . . .
N2 N 0.4265(6) 0.6821(4) 0.8423(3) 0.0329(12) Uani 1 1 d . . .
N1 N 0.6746(6) 0.8772(4) 0.8009(3) 0.0424(14) Uani 1 1 d . . .
F7 F -0.0228(4) 0.7586(3) 0.6669(3) 0.0606(11) Uani 1 1 d . . .
C15 C 0.1274(7) 0.4353(5) 0.6027(3) 0.0321(14) Uani 1 1 d . . .
C17 C 0.1886(6) 0.6416(5) 0.6595(3) 0.0273(13) Uani 1 1 d . . .
F8 F 0.1538(6) 0.7971(4) 0.7621(3) 0.0818(15) Uani 1 1 d . . .
F1 F 0.6279(4) 0.5480(4) 0.5769(2) 0.0623(11) Uani 1 1 d . . .
C13 C 0.3936(6) 0.5159(5) 0.6375(3) 0.0270(13) Uani 1 1 d . . .
F6 F -0.1217(5) 0.3616(4) 0.5420(3) 0.0722(13) Uani 1 1 d . . .
F9 F 0.1941(5) 0.8479(3) 0.6452(3) 0.0816(15) Uani 1 1 d . . .
F10 F 0.4300(7) 0.2845(5) 0.7719(3) 0.0998(18) Uani 1 1 d . . .
C6 C 0.7052(7) 0.9223(5) 0.6664(4) 0.0388(16) Uani 1 1 d . . .
C27 C 0.1676(7) 0.4259(7) 1.0400(4) 0.0469(18) Uani 1 1 d . . .
H27 H 0.1843 0.3721 0.9954 0.056 Uiso 1 1 calc R . .
C14 C 0.2841(7) 0.4205(5) 0.6060(3) 0.0318(14) Uani 1 1 d . . .
H14 H 0.3163 0.3463 0.5871 0.038 Uiso 1 1 calc R . .
C12 C 0.3491(7) 0.6266(5) 0.6693(3) 0.0281(13) Uani 1 1 d . . .
C11 C 0.5796(7) 0.8326(5) 0.6415(4) 0.0386(15) Uani 1 1 d . . .
F5 F 0.0551(5) 0.2565(5) 0.5170(4) 0.117(2) Uani 1 1 d . . .
C23 C 0.2977(7) 0.5942(6) 0.9755(4) 0.0364(15) Uani 1 1 d . . .
C25 C 0.4353(7) 0.5676(5) 0.8562(4) 0.0358(15) Uani 1 1 d . . .
H25 H 0.4868 0.5179 0.8208 0.043 Uiso 1 1 calc R . .
C5 C 0.7562(7) 0.9470(5) 0.7523(4) 0.0441(17) Uani 1 1 d . . .
O2 O 0.5385(7) 0.1132(6) 0.8787(4) 0.103(2) Uani 1 1 d . . .
C16 C 0.0798(7) 0.5465(5) 0.6278(3) 0.0340(14) Uani 1 1 d . . .
H16 H -0.0254 0.5575 0.6234 0.041 Uiso 1 1 calc R . .
C22 C 0.2953(7) 0.7148(6) 0.9615(4) 0.0384(15) Uani 1 1 d . . .
H22 H 0.2500 0.7678 0.9976 0.046 Uiso 1 1 calc R . .
C10 C 0.5253(8) 0.8070(6) 0.5616(4) 0.0422(16) Uani 1 1 d . . .
H10 H 0.4445 0.7463 0.5458 0.051 Uiso 1 1 calc R . .
C4 C 0.8759(8) 1.0318(6) 0.7873(5) 0.057(2) Uani 1 1 d . . .
H4 H 0.9316 1.0805 0.7552 0.068 Uiso 1 1 calc R . .
C18 C 0.5618(7) 0.4936(6) 0.6342(4) 0.0380(15) Uani 1 1 d . . .
F4 F -0.0292(7) 0.2683(5) 0.6319(3) 0.130(3) Uani 1 1 d . . .
C21 C 0.3589(7) 0.7559(6) 0.8952(4) 0.0387(15) Uani 1 1 d . . .
H21 H 0.3550 0.8362 0.8868 0.046 Uiso 1 1 calc R . .
C24 C 0.3713(7) 0.5204(5) 0.9205(3) 0.0354(15) Uani 1 1 d . . .
H24 H 0.3771 0.4396 0.9273 0.042 Uiso 1 1 calc R . .
C28 C 0.0880(8) 0.3845(8) 1.1027(5) 0.061(2) Uani 1 1 d . . .
H28 H 0.0522 0.3030 1.1000 0.073 Uiso 1 1 calc R . .
C1 C 0.7139(8) 0.8886(6) 0.8802(4) 0.0470(18) Uani 1 1 d . . .
H1 H 0.6602 0.8382 0.9120 0.056 Uiso 1 1 calc R . .
C20 C 0.1301(7) 0.7619(6) 0.6844(4) 0.0398(16) Uani 1 1 d . . .
F11 F 0.2039(8) 0.2058(8) 0.7650(6) 0.189(5) Uani 1 1 d . . .
O1 O 0.2786(8) 0.0185(5) 0.8676(4) 0.112(3) Uani 1 1 d . . .
C2 C 0.8320(9) 0.9730(6) 0.9169(5) 0.061(2) Uani 1 1 d . . .
H2 H 0.8559 0.9810 0.9727 0.073 Uiso 1 1 calc R . .
C8 C 0.7153(9) 0.9597(6) 0.5275(5) 0.057(2) Uani 1 1 d . . .
H8 H 0.7617 1.0010 0.4885 0.068 Uiso 1 1 calc R . .
C19 C 0.0097(8) 0.3293(6) 0.5746(4) 0.0428(16) Uani 1 1 d . . .
C32 C 0.3462(12) 0.1821(8) 0.7770(6) 0.080(3) Uani 1 1 d . . .
C31 C 0.1948(8) 0.6252(7) 1.1119(4) 0.056(2) Uani 1 1 d . . .
H31 H 0.2306 0.7068 1.1159 0.067 Uiso 1 1 calc R . .
C26 C 0.2222(7) 0.5470(6) 1.0433(4) 0.0384(15) Uani 1 1 d . . .
C9 C 0.5922(8) 0.8727(6) 0.5046(4) 0.0481(18) Uani 1 1 d . . .
H9 H 0.5536 0.8577 0.4506 0.058 Uiso 1 1 calc R . .
C29 C 0.0619(9) 0.4626(9) 1.1685(5) 0.072(3) Uani 1 1 d . . .
H29 H 0.0076 0.4343 1.2101 0.086 Uiso 1 1 calc R . .
C7 C 0.7702(8) 0.9861(6) 0.6070(5) 0.055(2) Uani 1 1 d . . .
H7 H 0.8514 1.0469 0.6218 0.066 Uiso 1 1 calc R . .
C3 C 0.9123(9) 1.0439(7) 0.8698(6) 0.067(2) Uani 1 1 d . . .
H3 H 0.9925 1.1010 0.8933 0.080 Uiso 1 1 calc R . .
C30 C 0.1149(11) 0.5815(9) 1.1734(5) 0.082(3) Uani 1 1 d . . .
H30 H 0.0974 0.6340 1.2184 0.099 Uiso 1 1 calc R . .
F12 F 0.3778(13) 0.1066(6) 0.7176(4) 0.195(5) Uani 1 1 d . . .
O3 O 0.3389(8) 0.2206(5) 0.9302(4) 0.101(2) Uani 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
Au1 C11 2.025(6) . ?
Au1 C12 2.036(5) . ?
Au1 N1 2.075(5) . ?
Au1 N2 2.130(5) . ?
S1 O2 1.401(6) . ?
S1 O3 1.411(6) . ?
S1 O1 1.421(5) . ?
S1 C32 1.798(9) . ?
F2 C18 1.336(7) . ?
F3 C18 1.332(7) . ?
N2 C25 1.338(7) . ?
N2 C21 1.341(8) . ?
N1 C1 1.332(8) . ?
N1 C5 1.371(8) . ?
F7 C20 1.332(7) . ?
C15 C16 1.378(8) . ?
C15 C14 1.380(8) . ?
C15 C19 1.498(8) . ?
C17 C16 1.383(7) . ?
C17 C12 1.416(8) . ?
C17 C20 1.509(8) . ?
F8 C20 1.307(7) . ?
F1 C18 1.322(7) . ?
C13 C14 1.388(7) . ?
C13 C12 1.393(8) . ?
C13 C18 1.503(8) . ?
F6 C19 1.327(8) . ?
F9 C20 1.324(7) . ?
F10 C32 1.312(9) . ?
C6 C7 1.402(9) . ?
C6 C11 1.413(8) . ?
C6 C5 1.457(9) . ?
C27 C26 1.387(9) . ?
C27 C28 1.388(9) . ?
C27 H27 0.9300 . ?
C14 H14 0.9300 . ?
C11 C10 1.370(9) . ?
F5 C19 1.295(8) . ?
C23 C24 1.391(9) . ?
C23 C22 1.399(8) . ?
C23 C26 1.467(9) . ?
C25 C24 1.375(8) . ?
C25 H25 0.9300 . ?
C5 C4 1.386(8) . ?
C16 H16 0.9300 . ?
C22 C21 1.372(8) . ?
C22 H22 0.9300 . ?
C10 C9 1.389(8) . ?
C10 H10 0.9300 . ?
C4 C3 1.379(11) . ?
C4 H4 0.9300 . ?
F4 C19 1.281(8) . ?
C21 H21 0.9300 . ?
C24 H24 0.9300 . ?
C28 C29 1.370(11) . ?
C28 H28 0.9300 . ?
C1 C2 1.383(8) . ?
C1 H1 0.9300 . ?
F11 C32 1.292(11) . ?
C2 C3 1.356(11) . ?
C2 H2 0.9300 . ?
C8 C7 1.366(10) . ?
C8 C9 1.375(9) . ?
C8 H8 0.9300 . ?
C32 F12 1.289(12) . ?
C31 C30 1.382(10) . ?
C31 C26 1.407(9) . ?
C31 H31 0.9300 . ?
C9 H9 0.9300 . ?
C29 C30 1.358(11) . ?
C29 H29 0.9300 . ?
C7 H7 0.9300 . ?
C3 H3 0.9300 . ?
C30 H30 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 Au1 C12 95.3(2) . . ?
C11 Au1 N1 82.5(2) . . ?
C12 Au1 N1 176.0(2) . . ?
C11 Au1 N2 175.7(2) . . ?
C12 Au1 N2 88.14(19) . . ?
N1 Au1 N2 94.3(2) . . ?
O2 S1 O3 113.5(4) . . ?
O2 S1 O1 114.9(4) . . ?
O3 S1 O1 114.1(5) . . ?
O2 S1 C32 104.0(5) . . ?
O3 S1 C32 104.3(4) . . ?
O1 S1 C32 104.4(4) . . ?
C25 N2 C21 118.9(5) . . ?
C25 N2 Au1 123.5(4) . . ?
C21 N2 Au1 117.5(4) . . ?
C1 N1 C5 120.1(5) . . ?
C1 N1 Au1 126.5(4) . . ?
C5 N1 Au1 113.3(4) . . ?
C16 C15 C14 119.9(5) . . ?
C16 C15 C19 120.3(6) . . ?
C14 C15 C19 119.8(6) . . ?
C16 C17 C12 121.4(5) . . ?
C16 C17 C20 117.6(5) . . ?
C12 C17 C20 121.0(5) . . ?
C14 C13 C12 121.4(5) . . ?
C14 C13 C18 116.5(5) . . ?
C12 C13 C18 122.1(5) . . ?
C7 C6 C11 117.8(6) . . ?
C7 C6 C5 123.5(6) . . ?
C11 C6 C5 118.7(5) . . ?
C26 C27 C28 120.4(7) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C15 C14 C13 120.2(5) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C13 C12 C17 116.7(5) . . ?
C13 C12 Au1 121.1(4) . . ?
C17 C12 Au1 121.8(4) . . ?
C10 C11 C6 121.1(6) . . ?
C10 C11 Au1 127.9(5) . . ?
C6 C11 Au1 111.0(5) . . ?
C24 C23 C22 116.7(6) . . ?
C24 C23 C26 121.6(6) . . ?
C22 C23 C26 121.7(6) . . ?
N2 C25 C24 122.7(6) . . ?
N2 C25 H25 118.6 . . ?
C24 C25 H25 118.6 . . ?
N1 C5 C4 119.1(7) . . ?
N1 C5 C6 114.5(5) . . ?
C4 C5 C6 126.4(6) . . ?
C15 C16 C17 120.0(6) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C21 C22 C23 120.9(6) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C11 C10 C9 119.3(6) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C3 C4 C5 119.8(7) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
F1 C18 F3 106.6(5) . . ?
F1 C18 F2 105.6(5) . . ?
F3 C18 F2 105.0(5) . . ?
F1 C18 C13 111.6(5) . . ?
F3 C18 C13 112.7(5) . . ?
F2 C18 C13 114.6(5) . . ?
N2 C21 C22 121.1(6) . . ?
N2 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C25 C24 C23 119.5(6) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C29 C28 C27 120.5(8) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
N1 C1 C2 122.1(7) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
F8 C20 F9 108.3(6) . . ?
F8 C20 F7 105.8(5) . . ?
F9 C20 F7 105.5(5) . . ?
F8 C20 C17 113.2(5) . . ?
F9 C20 C17 111.8(5) . . ?
F7 C20 C17 111.7(5) . . ?
C3 C2 C1 118.5(8) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C7 C8 C9 120.7(7) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
F4 C19 F5 108.4(7) . . ?
F4 C19 F6 106.0(6) . . ?
F5 C19 F6 103.2(6) . . ?
F4 C19 C15 112.9(5) . . ?
F5 C19 C15 113.0(6) . . ?
F6 C19 C15 112.6(5) . . ?
F12 C32 F11 108.9(9) . . ?
F12 C32 F10 106.8(10) . . ?
F11 C32 F10 104.4(8) . . ?
F12 C32 S1 112.4(7) . . ?
F11 C32 S1 111.3(8) . . ?
F10 C32 S1 112.7(6) . . ?
C30 C31 C26 120.4(8) . . ?
C30 C31 H31 119.8 . . ?
C26 C31 H31 119.8 . . ?
C27 C26 C31 118.0(6) . . ?
C27 C26 C23 121.3(6) . . ?
C31 C26 C23 120.6(6) . . ?
C8 C9 C10 120.4(7) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C30 C29 C28 120.2(8) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C8 C7 C6 120.6(6) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C2 C3 C4 120.4(7) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C29 C30 C31 120.6(8) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?

_diffrn_measured_fraction_theta_max 0.838
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.998
_refine_diff_density_min         -1.243
_refine_diff_density_rms         0.154


_database_code_depnum_ccdc_archive 'CCDC 985206'
#######################################################################
#
#                 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_4

_audit_update_record             
;
2013-10-30 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;\
[2-(pyridin-2-yl-κN)phenyl-κC¹](quinoline)[2,4,6-\
tris(trifluoromethyl)phenyl]gold(+) trifluoromethanesulfonate(-)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H17 Au F9 N2, C F3 O3 S'
_chemical_formula_sum            'C30 H17 Au F12 N2 O3 S'
_chemical_formula_weight         910.50

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'
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'
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'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   8.4101(2)
_cell_length_b                   11.9807(2)
_cell_length_c                   15.0592(5)
_cell_angle_alpha                96.293(2)
_cell_angle_beta                 97.533(2)
_cell_angle_gamma                100.257(2)
_cell_volume                     1466.40(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    183(2)
_cell_measurement_reflns_used    23168
_cell_measurement_theta_min      2.3600
_cell_measurement_theta_max      32.5727

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.062
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             876
_exptl_absorpt_coefficient_mu    5.202
_exptl_absorpt_correction_T_min  0.498
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Version 1.171.36.20 (Agilent Technologies, 2012)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid (1995).
;

_exptl_special_details           
;
;


_diffrn_ambient_temperature      183(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  
'Oxford Diffraction SuperNova, dual radiation diffractometer'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_detector                 'Atlas CCD camera on \k goniostat'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            36143
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         32.65
_reflns_number_total             9841
_reflns_number_gt                9001
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, version 1.171.36.20 (Agilent Technologies, 2012)
;
_computing_cell_refinement       
;
CrysAlisPro, version 1.171.36.20 ((Agilent Technologies, 2012)
;
_computing_data_reduction        
;
CrysAlisPro, version 1.171.36.20 (Agilent Technologies, 2012)
;
_computing_structure_solution    
; SHELXS97 (Sheldrick, 2008) 
;
_computing_structure_refinement  
; SHELXL97 (Sheldrick, 2008)
;
_computing_molecular_graphics    
;
ORTEP-3 for Windows (Farrugia, 1997) and/or Mercury (Macrae et
al., 2006)
;
_computing_publication_material  
; 
WinGX (Farrugia, 1999), PLATON for Windows (Spek, 2003) and
publCIF (Westrip, 2010)
;


_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     
'w=1/[σ²(Fo²)+(0.0356P)²+3.7143P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9841
_refine_ls_number_parameters     495
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0815
_refine_ls_wR_factor_gt          0.0782
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.003
_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 0.3404(5) 0.6877(4) 0.8665(3) 0.0458(9) Uani 1 1 d . . .
H1 H 0.4097 0.7371 0.9133 0.055 Uiso 1 1 calc R . .
C2 C 0.2022(6) 0.6194(5) 0.8850(4) 0.0603(14) Uani 1 1 d . . .
H2 H 0.1782 0.6222 0.9437 0.072 Uiso 1 1 calc R . .
C3 C 0.1005(6) 0.5474(5) 0.8155(4) 0.0621(15) Uani 1 1 d . . .
H3 H 0.0059 0.5015 0.8268 0.074 Uiso 1 1 calc R . .
C4 C 0.1378(5) 0.5424(4) 0.7286(4) 0.0484(11) Uani 1 1 d . . .
H4 H 0.0696 0.4927 0.6816 0.058 Uiso 1 1 calc R . .
C5 C 0.2789(4) 0.6129(3) 0.7125(3) 0.0334(7) Uani 1 1 d . . .
C6 C 0.3309(4) 0.6193(3) 0.6237(3) 0.0309(6) Uani 1 1 d . . .
C7 C 0.4652(4) 0.7056(3) 0.6190(2) 0.0270(6) Uani 1 1 d . . .
C8 C 0.5209(5) 0.7167(3) 0.5372(2) 0.0337(7) Uani 1 1 d . . .
H8 H 0.6102 0.7736 0.5341 0.040 Uiso 1 1 calc R . .
C9 C 0.4438(5) 0.6429(4) 0.4599(3) 0.0405(8) Uani 1 1 d . . .
H9 H 0.4815 0.6508 0.4052 0.049 Uiso 1 1 calc R . .
C10 C 0.3116(6) 0.5580(4) 0.4640(3) 0.0467(10) Uani 1 1 d . . .
H10 H 0.2599 0.5093 0.4119 0.056 Uiso 1 1 calc R . .
C11 C 0.2558(5) 0.5452(3) 0.5453(3) 0.0420(9) Uani 1 1 d . . .
H11 H 0.1679 0.4870 0.5479 0.050 Uiso 1 1 calc R . .
C12 C 0.6616(6) 0.9995(4) 0.8905(4) 0.0557(12) Uani 1 1 d . . .
H12 H 0.6168 1.0351 0.8441 0.067 Uiso 1 1 calc R . .
C13 C 0.7228(9) 1.0653(6) 0.9745(5) 0.086(2) Uani 1 1 d . . .
H13 H 0.7176 1.1426 0.9833 0.103 Uiso 1 1 calc R . .
C14 C 0.7893(11) 1.0159(7) 1.0427(5) 0.111(3) Uani 1 1 d . . .
H14 H 0.8292 1.0589 1.0990 0.134 Uiso 1 1 calc R . .
C15 C 0.7983(8) 0.8992(6) 1.0285(4) 0.078(2) Uani 1 1 d . . .
C16 C 0.7366(5) 0.8378(4) 0.9414(3) 0.0486(10) Uani 1 1 d . . .
C17 C 0.7491(6) 0.7225(5) 0.9260(3) 0.0494(10) Uani 1 1 d . . .
H17 H 0.7077 0.6798 0.8697 0.059 Uiso 1 1 calc R . .
C18 C 0.8221(7) 0.6724(6) 0.9937(4) 0.0659(15) Uani 1 1 d . . .
H18 H 0.8303 0.5958 0.9831 0.079 Uiso 1 1 calc R . .
C19 C 0.8847(10) 0.7357(8) 1.0792(4) 0.100(3) Uani 1 1 d . . .
H19 H 0.9362 0.7013 1.1241 0.120 Uiso 1 1 calc R . .
C20 C 0.8711(11) 0.8443(9) 1.0961(5) 0.113(3) Uani 1 1 d . . .
H20 H 0.9102 0.8846 1.1535 0.136 Uiso 1 1 calc R . .
C21 C 0.7054(4) 0.9155(3) 0.6842(2) 0.0263(6) Uani 1 1 d . . .
C22 C 0.8698(4) 0.9129(3) 0.6783(2) 0.0265(6) Uani 1 1 d . . .
C23 C 0.9693(4) 1.0007(3) 0.6474(2) 0.0300(6) Uani 1 1 d . . .
H23 H 1.0782 0.9975 0.6444 0.036 Uiso 1 1 calc R . .
C24 C 0.9067(4) 1.0932(3) 0.6208(2) 0.0281(6) Uani 1 1 d . . .
C25 C 0.7441(4) 1.0963(3) 0.6226(2) 0.0300(6) Uani 1 1 d . . .
H25 H 0.7013 1.1575 0.6033 0.036 Uiso 1 1 calc R . .
C26 C 0.6443(4) 1.0081(3) 0.6532(2) 0.0289(6) Uani 1 1 d . . .
C27 C 0.9442(4) 0.8132(3) 0.7038(3) 0.0328(7) Uani 1 1 d . . .
C28 C 1.0149(4) 1.1898(3) 0.5903(3) 0.0382(8) Uani 1 1 d . . .
C29 C 0.4654(4) 1.0146(3) 0.6464(3) 0.0366(8) Uani 1 1 d . . .
Au1 Au 0.560172(14) 0.798556(10) 0.740187(8) 0.02700(4) Uani 1 1 d . . .
F1 F 0.8649(4) 0.7152(2) 0.6582(3) 0.0685(10) Uani 1 1 d . . .
F2 F 0.9443(5) 0.8009(3) 0.7901(2) 0.0711(10) Uani 1 1 d . . .
F3 F 1.0977(3) 0.8235(3) 0.6910(3) 0.0718(10) Uani 1 1 d . . .
F4 F 1.0989(6) 1.2615(4) 0.6579(3) 0.1157(19) Uani 1 1 d . . .
F5 F 1.1257(5) 1.1560(3) 0.5458(3) 0.0832(12) Uani 1 1 d . . .
F6 F 0.9376(4) 1.2483(4) 0.5392(4) 0.1096(19) Uani 1 1 d . . .
F7 F 0.4361(3) 1.1141(2) 0.6248(3) 0.0673(10) Uani 1 1 d . . .
F8 F 0.3719(3) 0.9339(2) 0.58380(19) 0.0503(6) Uani 1 1 d . . .
F9 F 0.4037(3) 1.0003(3) 0.72289(19) 0.0501(6) Uani 1 1 d . . .
N1 N 0.3777(4) 0.6845(3) 0.7817(2) 0.0343(6) Uani 1 1 d . . .
N2 N 0.6642(4) 0.8896(3) 0.8736(2) 0.0411(7) Uani 1 1 d . . .
F10A F 0.4748(11) 0.2534(8) 0.9035(7) 0.092(3) Uani 0.406(4) 1 d PD A 1
F11A F 0.3717(10) 0.3184(13) 0.7874(8) 0.112(7) Uani 0.406(4) 1 d PD A 1
F12A F 0.4815(14) 0.4287(8) 0.9081(8) 0.089(4) Uani 0.406(4) 1 d PD A 1
C30A C 0.4947(9) 0.3381(7) 0.8543(6) 0.065(4) Uani 0.406(4) 1 d PD A 1
O1A O 0.6878(12) 0.4514(7) 0.7662(6) 0.0701(15) Uani 0.406(4) 1 d PD A 1
O2A O 0.8024(12) 0.3859(13) 0.8981(7) 0.0701(15) Uani 0.406(4) 1 d PD A 1
O3A O 0.6871(9) 0.2405(5) 0.7761(5) 0.0701(15) Uani 0.594(4) 1 d PD A 1
S1A S 0.6907(4) 0.3543(3) 0.8151(2) 0.0496(9) Uani 0.406(4) 1 d PD A 1
F10B F 0.6002(8) 0.4932(5) 0.7652(4) 0.0680(15) Uani 0.594(4) 1 d PD A 2
F11B F 0.4056(7) 0.3510(7) 0.7558(6) 0.077(3) Uani 0.594(4) 1 d PD A 2
F12B F 0.4812(9) 0.4686(6) 0.8768(4) 0.0673(19) Uani 0.594(4) 1 d PD A 2
C30B C 0.5335(7) 0.4131(5) 0.8103(4) 0.0447(16) Uani 0.594(4) 1 d PD A 2
O1B O 0.5861(8) 0.2531(6) 0.9018(5) 0.0698(13) Uani 0.594(4) 1 d PD A 2
O2B O 0.8062(8) 0.4090(8) 0.9063(6) 0.0698(13) Uani 0.594(4) 1 d PD A 2
O3B O 0.7321(11) 0.2963(9) 0.7656(5) 0.0698(13) Uani 0.406(4) 1 d PD A 2
S1B S 0.6781(3) 0.32826(19) 0.8500(2) 0.0542(7) Uani 0.594(4) 1 d PD 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
C1 N1 1.352(5) . ?
C1 C2 1.377(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.370(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.395(5) . ?
C4 H4 0.9300 . ?
C5 N1 1.354(5) . ?
C5 C6 1.467(5) . ?
C6 C11 1.398(5) . ?
C6 C7 1.404(4) . ?
C7 C8 1.385(5) . ?
C7 Au1 2.017(3) . ?
C8 C9 1.389(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.380(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.382(7) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 N2 1.318(6) . ?
C12 C13 1.398(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.348(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.409(10) . ?
C14 H14 0.9300 . ?
C15 C20 1.404(9) . ?
C15 C16 1.416(6) . ?
C16 N2 1.382(6) . ?
C16 C17 1.400(7) . ?
C17 C18 1.371(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.405(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.326(12) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.402(4) . ?
C21 C26 1.404(5) . ?
C21 Au1 2.021(3) . ?
C22 C23 1.386(5) . ?
C22 C27 1.506(4) . ?
C23 C24 1.383(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.379(4) . ?
C24 C28 1.494(5) . ?
C25 C26 1.387(5) . ?
C25 H25 0.9300 . ?
C26 C29 1.511(5) . ?
C27 F1 1.311(4) . ?
C27 F3 1.316(4) . ?
C27 F2 1.324(5) . ?
C28 F6 1.287(5) . ?
C28 F4 1.295(5) . ?
C28 F5 1.311(5) . ?
C29 F7 1.325(4) . ?
C29 F8 1.333(5) . ?
C29 F9 1.339(5) . ?
Au1 N1 2.075(3) . ?
Au1 N2 2.171(3) . ?
F10A C30A 1.321(6) . ?
F11A C30A 1.314(6) . ?
F12A C30A 1.312(6) . ?
C30A S1A 1.808(7) . ?
O1A S1A 1.446(6) . ?
O2A S1A 1.432(5) . ?
O3A S1A 1.418(5) . ?
F10B C30B 1.323(7) . ?
F11B C30B 1.317(6) . ?
F12B C30B 1.309(6) . ?
C30B S1B 1.803(7) . ?
O1B S1B 1.442(6) . ?
O2B S1B 1.423(6) . ?
O3B S1B 1.440(6) . ?

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 C2 121.4(5) . . ?
N1 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
C3 C2 C1 118.8(5) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 120.4(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 119.1(5) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 119.9(4) . . ?
N1 C5 C6 115.0(3) . . ?
C4 C5 C6 125.0(4) . . ?
C11 C6 C7 119.2(4) . . ?
C11 C6 C5 124.1(3) . . ?
C7 C6 C5 116.7(3) . . ?
C8 C7 C6 119.9(3) . . ?
C8 C7 Au1 127.4(2) . . ?
C6 C7 Au1 112.7(3) . . ?
C7 C8 C9 120.1(4) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 120.3(4) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.1(4) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C6 120.4(4) . . ?
C10 C11 H11 119.8 . . ?
C6 C11 H11 119.8 . . ?
N2 C12 C13 123.4(5) . . ?
N2 C12 H12 118.3 . . ?
C13 C12 H12 118.3 . . ?
C14 C13 C12 119.5(6) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 119.9(5) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C20 C15 C14 122.3(6) . . ?
C20 C15 C16 119.8(6) . . ?
C14 C15 C16 117.8(6) . . ?
N2 C16 C17 120.8(4) . . ?
N2 C16 C15 121.0(5) . . ?
C17 C16 C15 118.2(5) . . ?
C18 C17 C16 120.1(5) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.6(6) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 120.5(6) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C15 120.8(6) . . ?
C19 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?
C22 C21 C26 116.9(3) . . ?
C22 C21 Au1 123.4(2) . . ?
C26 C21 Au1 119.6(2) . . ?
C23 C22 C21 121.5(3) . . ?
C23 C22 C27 117.4(3) . . ?
C21 C22 C27 121.1(3) . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 120.0(3) . . ?
C25 C24 C28 119.8(3) . . ?
C23 C24 C28 120.2(3) . . ?
C24 C25 C26 120.0(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 121.5(3) . . ?
C25 C26 C29 116.2(3) . . ?
C21 C26 C29 122.2(3) . . ?
F1 C27 F3 107.1(3) . . ?
F1 C27 F2 105.6(4) . . ?
F3 C27 F2 105.7(3) . . ?
F1 C27 C22 112.6(3) . . ?
F3 C27 C22 112.8(3) . . ?
F2 C27 C22 112.4(3) . . ?
F6 C28 F4 106.7(5) . . ?
F6 C28 F5 106.7(4) . . ?
F4 C28 F5 104.2(4) . . ?
F6 C28 C24 113.9(3) . . ?
F4 C28 C24 111.8(4) . . ?
F5 C28 C24 112.8(3) . . ?
F7 C29 F8 106.5(3) . . ?
F7 C29 F9 106.1(3) . . ?
F8 C29 F9 105.2(3) . . ?
F7 C29 C26 112.5(3) . . ?
F8 C29 C26 112.0(3) . . ?
F9 C29 C26 113.9(3) . . ?
C7 Au1 C21 92.46(13) . . ?
C7 Au1 N1 81.62(13) . . ?
C21 Au1 N1 169.86(12) . . ?
C7 Au1 N2 176.72(13) . . ?
C21 Au1 N2 89.81(14) . . ?
N1 Au1 N2 96.47(14) . . ?
C1 N1 C5 120.3(3) . . ?
C1 N1 Au1 125.5(3) . . ?
C5 N1 Au1 113.5(2) . . ?
C12 N2 C16 118.3(4) . . ?
C12 N2 Au1 118.9(3) . . ?
C16 N2 Au1 122.7(3) . . ?
F12A C30A F11A 107.8(7) . . ?
F12A C30A F10A 104.7(7) . . ?
F11A C30A F10A 108.2(8) . . ?
F12A C30A S1A 112.2(6) . . ?
F11A C30A S1A 112.4(6) . . ?
F10A C30A S1A 111.2(5) . . ?
O3A S1A O2A 112.0(6) . . ?
O3A S1A O1A 125.5(5) . . ?
O2A S1A O1A 110.7(7) . . ?
O3A S1A C30A 100.9(4) . . ?
O2A S1A C30A 102.1(5) . . ?
O1A S1A C30A 101.7(4) . . ?
F12B C30B F11B 108.2(6) . . ?
F12B C30B F10B 105.0(6) . . ?
F11B C30B F10B 106.9(6) . . ?
F12B C30B S1B 112.2(5) . . ?
F11B C30B S1B 112.4(5) . . ?
F10B C30B S1B 111.7(5) . . ?
O2B S1B O3B 108.9(5) . . ?
O2B S1B O1B 111.8(6) . . ?
O3B S1B O1B 126.8(5) . . ?
O2B S1B C30B 104.2(4) . . ?
O3B S1B C30B 98.8(4) . . ?
O1B S1B C30B 102.8(4) . . ?

_diffrn_measured_fraction_theta_max 0.917
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         3.285
_refine_diff_density_min         -1.546
_refine_diff_density_rms         0.126



_database_code_depnum_ccdc_archive 'CCDC 985207'
#######################################################################
#
#                 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_5

_audit_update_record             
;
2013-10-30 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;\
(4-fluoroaniline-κN)[2-(pyridin-2-yl-κN)phenyl-κC¹]\
[2,4,6-tris(trifluoromethyl)phenyl]gold(+) trifluoromethanesulfonate(-)
dichloromethane solvate 1/1/0.1
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H16 Au F10 N2, C F3 O3 S, 0.1(C H2 Cl2)'
_chemical_formula_sum            'C27.10 H16.20 Au Cl0.20 F13 N2 O3 S'
_chemical_formula_weight         900.95

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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   10.0798(2)
_cell_length_b                   12.6213(3)
_cell_length_c                   12.7654(3)
_cell_angle_alpha                94.426(2)
_cell_angle_beta                 110.350(2)
_cell_angle_gamma                93.672(2)
_cell_volume                     1510.92(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    183(2)
_cell_measurement_reflns_used    22534
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      32.45

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.980
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             864
_exptl_absorpt_coefficient_mu    5.069
_exptl_absorpt_correction_T_min  0.333
_exptl_absorpt_correction_T_max  0.686
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Version 1.171.36.20 (Agilent Technologies, 2012)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
;

_diffrn_ambient_temperature      183(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            47080
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.78
_diffrn_reflns_theta_max         32.52
_reflns_number_total             10154
_reflns_number_gt                9274
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, version 1.171.36.20 (Agilent Technologies, 2012)
;
_computing_cell_refinement       
;
CrysAlisPro, version 1.171.36.20 ((Agilent Technologies, 2012)
;
_computing_data_reduction        
;
CrysAlisPro, version 1.171.36.20 (Agilent Technologies, 2012)
;
_computing_structure_solution    
; SHELXS97 (Sheldrick, 2008) 
;
_computing_structure_refinement  
; SHELXL97 (Sheldrick, 2008)
;
_computing_molecular_graphics    
;
ORTEP-3 for Windows (Farrugia, 1997) and/or Mercury (Macrae et
al.,
2006)
;
_computing_publication_material  
; 
WinGX (Farrugia, 1999), PLATON for Windows (Spek, 2003) and
publCIF (Westrip, 2010)
;

_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     
'w=1/[σ²(Fo²)+(0.0250P)²+0.3358P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10154
_refine_ls_number_parameters     470
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0245
_refine_ls_wR_factor_ref         0.0565
_refine_ls_wR_factor_gt          0.0541
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.004
_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 0.3159(3) 0.5687(2) 1.0427(2) 0.0351(5) Uani 1 1 d . . .
H1 H 0.2250 0.5333 1.0189 0.042 Uiso 1 1 calc R . .
C2 C 0.4233(3) 0.5318(3) 1.1285(2) 0.0435(7) Uani 1 1 d . . .
H2 H 0.4055 0.4726 1.1625 0.052 Uiso 1 1 calc R . .
C3 C 0.5586(3) 0.5855(3) 1.1627(2) 0.0456(7) Uani 1 1 d . . .
H3 H 0.6330 0.5625 1.2204 0.055 Uiso 1 1 calc R . .
C4 C 0.5822(3) 0.6727(2) 1.1111(2) 0.0374(6) Uani 1 1 d . . .
H4 H 0.6726 0.7089 1.1336 0.045 Uiso 1 1 calc R . .
C5 C 0.4705(2) 0.70686(19) 1.02503(19) 0.0262(4) Uani 1 1 d . . .
C6 C 0.4825(2) 0.79664(18) 0.96149(19) 0.0247(4) Uani 1 1 d . . .
C7 C 0.3616(2) 0.81541(19) 0.87227(19) 0.0251(4) Uani 1 1 d . . .
C8 C 0.3675(3) 0.8986(2) 0.8083(2) 0.0311(5) Uani 1 1 d . . .
H8 H 0.2874 0.9106 0.7484 0.037 Uiso 1 1 calc R . .
C9 C 0.4933(3) 0.9636(2) 0.8343(2) 0.0336(5) Uani 1 1 d . . .
H9 H 0.4968 1.0197 0.7919 0.040 Uiso 1 1 calc R . .
C10 C 0.6133(3) 0.9462(2) 0.9225(2) 0.0327(5) Uani 1 1 d . . .
H10 H 0.6971 0.9903 0.9392 0.039 Uiso 1 1 calc R . .
C11 C 0.6088(2) 0.8626(2) 0.9863(2) 0.0313(5) Uani 1 1 d . . .
H11 H 0.6897 0.8506 1.0456 0.038 Uiso 1 1 calc R . .
C12 C -0.1325(2) 0.6243(2) 0.7748(2) 0.0295(5) Uani 1 1 d . . .
C13 C -0.1810(3) 0.5715(2) 0.6673(2) 0.0432(6) Uani 1 1 d . . .
H13 H -0.1263 0.5231 0.6469 0.052 Uiso 1 1 calc R . .
C14 C -0.3103(3) 0.5904(3) 0.5903(2) 0.0530(8) Uani 1 1 d . . .
H14 H -0.3434 0.5557 0.5178 0.064 Uiso 1 1 calc R . .
C15 C -0.3886(3) 0.6617(3) 0.6237(3) 0.0473(7) Uani 1 1 d . . .
C16 C -0.3458(3) 0.7114(2) 0.7300(2) 0.0386(6) Uani 1 1 d . . .
H16 H -0.4030 0.7575 0.7507 0.046 Uiso 1 1 calc R . .
C17 C -0.2153(3) 0.6925(2) 0.8075(2) 0.0328(5) Uani 1 1 d . . .
H17 H -0.1844 0.7257 0.8807 0.039 Uiso 1 1 calc R . .
C18 C 0.0697(2) 0.77638(19) 0.71669(18) 0.0246(4) Uani 1 1 d . . .
C19 C 0.0629(3) 0.7311(2) 0.6104(2) 0.0326(5) Uani 1 1 d . . .
C20 C -0.0278(3) 0.7654(2) 0.5121(2) 0.0404(6) Uani 1 1 d . . .
H20 H -0.0322 0.7340 0.4425 0.048 Uiso 1 1 calc R . .
C21 C -0.1110(3) 0.8461(3) 0.5185(2) 0.0422(7) Uani 1 1 d . A .
C22 C -0.1029(3) 0.8946(2) 0.6223(2) 0.0363(5) Uani 1 1 d . . .
H22 H -0.1577 0.9503 0.6260 0.044 Uiso 1 1 calc R . .
C23 C -0.0133(2) 0.85998(19) 0.72030(19) 0.0269(4) Uani 1 1 d . . .
C24 C 0.1534(3) 0.6441(3) 0.5993(2) 0.0421(6) Uani 1 1 d . . .
C25 C -0.2111(4) 0.8826(3) 0.4127(3) 0.0718(11) Uani 1 1 d DU . .
C26 C -0.0025(3) 0.9227(2) 0.8285(2) 0.0318(5) Uani 1 1 d . . .
Au1 Au 0.190514(8) 0.714482(6) 0.855852(6) 0.02272(3) Uani 1 1 d . . .
F1 F -0.5127(2) 0.6832(2) 0.54626(17) 0.0782(7) Uani 1 1 d . . .
F2 F 0.1377(3) 0.6141(2) 0.49414(16) 0.0818(8) Uani 1 1 d . . .
F3 F 0.1264(2) 0.55598(16) 0.64408(19) 0.0619(5) Uani 1 1 d . . .
F4 F 0.2916(2) 0.67133(18) 0.65288(18) 0.0682(6) Uani 1 1 d . . .
F5A F -0.3380(7) 0.8315(10) 0.3805(9) 0.114(3) Uani 0.652(18) 1 d PDU A 1
F6A F -0.1706(10) 0.8679(9) 0.3254(5) 0.097(2) Uani 0.652(18) 1 d PDU A 1
F7A F -0.2225(13) 0.9869(4) 0.4264(5) 0.093(2) Uani 0.652(18) 1 d PDU A 1
F5B F -0.1401(14) 0.9115(15) 0.3486(11) 0.093(4) Uani 0.348(18) 1 d PDU A 2
F6B F -0.2964(19) 0.9519(18) 0.4281(9) 0.103(4) Uani 0.348(18) 1 d PDU A 2
F7B F -0.3035(16) 0.8018(10) 0.3536(13) 0.100(4) Uani 0.348(18) 1 d PDU A 2
F8 F 0.02998(19) 0.86820(13) 0.91775(12) 0.0441(4) Uani 1 1 d . . .
F9 F -0.12368(19) 0.96404(17) 0.82032(15) 0.0543(5) Uani 1 1 d . . .
F10 F 0.0975(2) 1.00505(14) 0.85456(15) 0.0534(5) Uani 1 1 d . . .
N1 N 0.3386(2) 0.65422(16) 0.99269(16) 0.0260(4) Uani 1 1 d . . .
N2 N 0.0091(2) 0.60815(17) 0.85002(18) 0.0320(4) Uani 1 1 d . . .
H2A H 0.0261 0.5412 0.8322 0.038 Uiso 1 1 calc R . .
H2B H 0.0070 0.6111 0.9201 0.038 Uiso 1 1 calc R . .
C27 C 0.1633(3) 0.7509(3) 1.2420(3) 0.0460(7) Uani 1 1 d . . .
F11 F 0.2533(2) 0.68313(19) 1.2929(2) 0.0750(6) Uani 1 1 d . . .
F12 F 0.1508(3) 0.82162(19) 1.31933(19) 0.0798(7) Uani 1 1 d . . .
F13 F 0.2199(2) 0.80319(18) 1.1791(2) 0.0712(6) Uani 1 1 d . . .
O1 O -0.0931(2) 0.76321(17) 1.10752(19) 0.0477(5) Uani 1 1 d . . .
O2 O 0.0257(2) 0.60975(16) 1.07749(17) 0.0456(5) Uani 1 1 d . . .
O3 O -0.0527(2) 0.62376(18) 1.23424(17) 0.0477(5) Uani 1 1 d . . .
S1 S -0.00859(7) 0.68086(5) 1.15678(5) 0.03087(12) Uani 1 1 d . . .
Cl1 Cl -0.419(4) 0.9815(19) 0.610(4) 0.099(8) Uani 0.10 1 d PD . 1
C28 C -0.442(8) 1.085(5) 0.515(4) 0.099(8) Uani 0.05 1 d PD . 1
H28A H -0.4722 1.1488 0.5440 0.119 Uiso 0.05 1 calc PR . 1
H28B H -0.3553 1.1036 0.5008 0.119 Uiso 0.05 1 calc PR . 1
Cl2 Cl -0.561(4) 1.0676(19) 0.406(4) 0.099(8) Uani 0.10 1 d PD . 2
C29 C -0.566(9) 0.936(4) 0.453(5) 0.099(8) Uani 0.05 1 d PD . 2
H29A H -0.6608 0.9147 0.4518 0.119 Uiso 0.05 1 calc PR . 2
H29B H -0.5447 0.8844 0.4018 0.119 Uiso 0.05 1 calc PR . 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
C1 N1 1.342(3) . ?
C1 C2 1.381(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.390(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.375(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(3) . ?
C4 H4 0.9300 . ?
C5 N1 1.357(3) . ?
C5 C6 1.466(3) . ?
C6 C7 1.397(3) . ?
C6 C11 1.399(3) . ?
C7 C8 1.389(3) . ?
C7 Au1 2.017(2) . ?
C8 C9 1.387(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.380(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.389(4) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C17 1.375(3) . ?
C12 C13 1.384(4) . ?
C12 N2 1.455(3) . ?
C13 C14 1.381(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.371(4) . ?
C14 H14 0.9300 . ?
C15 F1 1.357(3) . ?
C15 C16 1.359(4) . ?
C16 C17 1.392(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C23 1.395(3) . ?
C18 C19 1.409(3) . ?
C18 Au1 2.020(2) . ?
C19 C20 1.391(4) . ?
C19 C24 1.501(4) . ?
C20 C21 1.375(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.389(4) . ?
C21 C25 1.504(4) . ?
C22 C23 1.386(3) . ?
C22 H22 0.9300 . ?
C23 C26 1.505(3) . ?
C24 F2 1.318(3) . ?
C24 F4 1.329(3) . ?
C24 F3 1.343(4) . ?
C25 F5A 1.307(6) . ?
C25 F6B 1.315(7) . ?
C25 F5B 1.317(7) . ?
C25 F6A 1.318(5) . ?
C25 F7B 1.322(7) . ?
C25 F7A 1.332(5) . ?
C26 F8 1.330(3) . ?
C26 F9 1.332(3) . ?
C26 F10 1.336(3) . ?
Au1 N1 2.0965(19) . ?
Au1 N2 2.174(2) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
C27 F11 1.323(4) . ?
C27 F12 1.324(4) . ?
C27 F13 1.326(4) . ?
C27 S1 1.820(3) . ?
O1 S1 1.429(2) . ?
O2 S1 1.447(2) . ?
O3 S1 1.439(2) . ?
Cl1 C28 1.816(10) 2_476 ?
Cl1 C28 1.820(10) . ?
C28 Cl1 1.816(10) 2_476 ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
Cl2 C29 1.816(10) 2_476 ?
Cl2 C29 1.818(10) . ?
C29 Cl2 1.816(10) 2_476 ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 122.0(2) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C1 C2 C3 118.2(3) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 119.8(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 119.9(2) . . ?
N1 C5 C6 115.0(2) . . ?
C4 C5 C6 125.1(2) . . ?
C7 C6 C11 119.5(2) . . ?
C7 C6 C5 117.6(2) . . ?
C11 C6 C5 122.9(2) . . ?
C8 C7 C6 120.1(2) . . ?
C8 C7 Au1 127.25(18) . . ?
C6 C7 Au1 112.66(16) . . ?
C9 C8 C7 119.7(2) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C8 120.8(2) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 119.9(2) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C6 120.0(2) . . ?
C10 C11 H11 120.0 . . ?
C6 C11 H11 120.0 . . ?
C17 C12 C13 120.4(2) . . ?
C17 C12 N2 121.4(2) . . ?
C13 C12 N2 118.2(2) . . ?
C14 C13 C12 120.3(3) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 118.2(3) . . ?
C15 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
F1 C15 C16 119.6(3) . . ?
F1 C15 C14 117.9(3) . . ?
C16 C15 C14 122.6(3) . . ?
C15 C16 C17 119.2(3) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C12 C17 C16 119.3(2) . . ?
C12 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C23 C18 C19 117.8(2) . . ?
C23 C18 Au1 122.87(16) . . ?
C19 C18 Au1 119.31(18) . . ?
C20 C19 C18 121.2(2) . . ?
C20 C19 C24 117.7(2) . . ?
C18 C19 C24 121.1(2) . . ?
C21 C20 C19 119.6(2) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 120.4(2) . . ?
C20 C21 C25 120.0(3) . . ?
C22 C21 C25 119.6(3) . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C18 120.9(2) . . ?
C22 C23 C26 116.4(2) . . ?
C18 C23 C26 122.5(2) . . ?
F2 C24 F4 106.2(2) . . ?
F2 C24 F3 106.9(3) . . ?
F4 C24 F3 104.1(3) . . ?
F2 C24 C19 113.0(3) . . ?
F4 C24 C19 113.2(2) . . ?
F3 C24 C19 112.7(2) . . ?
F6B C25 F5B 114.6(11) . . ?
F5A C25 F6A 104.9(5) . . ?
F6B C25 F7B 101.2(9) . . ?
F5B C25 F7B 105.8(9) . . ?
F5A C25 F7A 108.7(5) . . ?
F6A C25 F7A 105.7(5) . . ?
F5A C25 C21 112.3(5) . . ?
F6B C25 C21 115.0(6) . . ?
F5B C25 C21 109.8(7) . . ?
F6A C25 C21 114.0(4) . . ?
F7B C25 C21 109.7(8) . . ?
F7A C25 C21 110.9(4) . . ?
F8 C26 F9 106.3(2) . . ?
F8 C26 F10 106.2(2) . . ?
F9 C26 F10 106.4(2) . . ?
F8 C26 C23 115.3(2) . . ?
F9 C26 C23 111.5(2) . . ?
F10 C26 C23 110.5(2) . . ?
C7 Au1 C18 92.09(9) . . ?
C7 Au1 N1 81.59(8) . . ?
C18 Au1 N1 172.32(8) . . ?
C7 Au1 N2 176.20(8) . . ?
C18 Au1 N2 90.56(8) . . ?
N1 Au1 N2 95.97(8) . . ?
C1 N1 C5 120.2(2) . . ?
C1 N1 Au1 126.57(17) . . ?
C5 N1 Au1 113.06(15) . . ?
C12 N2 Au1 119.64(15) . . ?
C12 N2 H2A 107.4 . . ?
Au1 N2 H2A 107.4 . . ?
C12 N2 H2B 107.4 . . ?
Au1 N2 H2B 107.4 . . ?
H2A N2 H2B 106.9 . . ?
F11 C27 F12 108.6(3) . . ?
F11 C27 F13 107.8(3) . . ?
F12 C27 F13 107.5(3) . . ?
F11 C27 S1 110.9(2) . . ?
F12 C27 S1 111.0(2) . . ?
F13 C27 S1 110.9(2) . . ?
O1 S1 O3 116.58(13) . . ?
O1 S1 O2 114.25(13) . . ?
O3 S1 O2 112.04(13) . . ?
O1 S1 C27 104.51(15) . . ?
O3 S1 C27 104.63(14) . . ?
O2 S1 C27 102.99(14) . . ?
C28 Cl1 C28 79(4) 2_476 . ?
Cl1 C28 Cl1 101(4) 2_476 . ?
Cl1 C28 H28A 111.6 2_476 . ?
Cl1 C28 H28A 111.6 . . ?
Cl1 C28 H28B 111.6 2_476 . ?
Cl1 C28 H28B 111.6 . . ?
H28A C28 H28B 109.4 . . ?
C29 Cl2 C29 68(4) 2_476 . ?
Cl2 C29 Cl2 112(4) 2_476 . ?
Cl2 C29 H29A 109.3 2_476 . ?
Cl2 C29 H29A 109.3 . . ?
Cl2 C29 H29B 109.3 2_476 . ?
Cl2 C29 H29B 109.3 . . ?
H29A C29 H29B 107.9 . . ?

_diffrn_measured_fraction_theta_max 0.928
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.271
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.102


_database_code_depnum_ccdc_archive 'CCDC 985208'
#######################################################################
#
#                 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_6

_audit_update_record             
;
2013-10-30 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;\
(phosphite-κP)[2-(pyridin-2-yl-κN)phenyl-κC¹][2,4,6-\
tris(trifluoromethyl)phenyl]gold(+) trifluoromethanesulfonate(-) water solvate
 2/2/1
;

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C23 H19 Au F9 N O3 P), 2(C F3 O3 S), H2 O'
_chemical_formula_sum            'C48 H40 Au2 F24 N2 O13 P2 S2'
_chemical_formula_weight         1828.81

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'
S S 0.1246 0.1234 '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'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   8.5077(3)
_cell_length_b                   13.2966(4)
_cell_length_c                   14.1736(5)
_cell_angle_alpha                75.678(3)
_cell_angle_beta                 76.534(3)
_cell_angle_gamma                72.228(3)
_cell_volume                     1457.72(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    183(2)
_cell_measurement_reflns_used    9946
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      30.3

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.31
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.083
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             882
_exptl_absorpt_coefficient_mu    5.293
_exptl_absorpt_correction_T_min  0.210
_exptl_absorpt_correction_T_max  0.311
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Version 1.171.36.20 (Agilent Technologies, 2012) -
Analytical numeric absorption correction using a multifaceted crystal model
 based on expressions derived by R.C. Clark & J.S. Reid (1995)
;

_exptl_special_details           
;
;

_diffrn_ambient_temperature      183(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17086
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         26.37
_reflns_number_total             5971
_reflns_number_gt                5550
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, version 1.171.36.20 (Agilent Technologies, 2012)
;
_computing_cell_refinement       
;
CrysAlisPro, version 1.171.36.20 ((Agilent Technologies, 2012)
;
_computing_data_reduction        
;
CrysAlisPro, version 1.171.36.20 (Agilent Technologies, 2012)
;
_computing_structure_solution    
; SHELXS97 (Sheldrick, 2008) 
;
_computing_structure_refinement  
; SHELXL97 (Sheldrick, 2008)
;
_computing_molecular_graphics    
;
ORTEP-3 for Windows (Farrugia, 1997) and/or Mercury (Macrae et
al.,
2006)
;
_computing_publication_material  
; 
WinGX (Farrugia, 1999), PLATON for Windows (Spek, 2003) and
publCIF (Westrip, 2010)
;

_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     
'w=1/[σ²(Fo²)+(0.0591P)²+0.7191P] 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         5971
_refine_ls_number_parameters     433
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0933
_refine_ls_wR_factor_gt          0.0906
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_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
C1 C -0.1726(8) 0.4397(4) 0.0891(4) 0.0409(13) Uani 1 1 d . . .
H1 H -0.1727 0.4692 0.1422 0.049 Uiso 1 1 calc R . .
C2 C -0.2724(8) 0.4994(5) 0.0210(4) 0.0455(15) Uani 1 1 d . . .
H2 H -0.3370 0.5686 0.0270 0.055 Uiso 1 1 calc R . .
C3 C -0.2756(8) 0.4557(5) -0.0556(4) 0.0415(13) Uani 1 1 d . . .
H3 H -0.3437 0.4947 -0.1021 0.050 Uiso 1 1 calc R . .
C4 C -0.1770(7) 0.3529(4) -0.0639(4) 0.0336(11) Uani 1 1 d . . .
H4 H -0.1808 0.3219 -0.1151 0.040 Uiso 1 1 calc R . .
C5 C -0.0727(6) 0.2967(4) 0.0041(3) 0.0283(10) Uani 1 1 d . . .
C6 C 0.0437(6) 0.1902(4) 0.0001(3) 0.0266(10) Uani 1 1 d . . .
C7 C 0.0632(7) 0.1354(4) -0.0760(4) 0.0321(11) Uani 1 1 d . . .
H7 H -0.0019 0.1652 -0.1255 0.039 Uiso 1 1 calc R . .
C8 C 0.1796(7) 0.0365(4) -0.0776(4) 0.0374(12) Uani 1 1 d . . .
H8 H 0.1914 -0.0003 -0.1278 0.045 Uiso 1 1 calc R . .
C9 C 0.2770(7) -0.0071(4) -0.0060(4) 0.0356(12) Uani 1 1 d . . .
H9 H 0.3558 -0.0730 -0.0083 0.043 Uiso 1 1 calc R . .
C10 C 0.2593(7) 0.0466(4) 0.0710(4) 0.0337(11) Uani 1 1 d . . .
H10 H 0.3255 0.0161 0.1198 0.040 Uiso 1 1 calc R . .
C11 C 0.1436(6) 0.1447(4) 0.0739(3) 0.0275(10) Uani 1 1 d . . .
C12 C 0.0212(9) 0.5350(5) 0.3164(5) 0.0558(17) Uani 1 1 d . . .
H12A H -0.0893 0.5417 0.3546 0.084 Uiso 1 1 calc R . .
H12B H 0.0241 0.6003 0.2690 0.084 Uiso 1 1 calc R . .
H12C H 0.1001 0.5222 0.3594 0.084 Uiso 1 1 calc R . .
C13 C 0.0075(9) 0.3183(5) 0.4946(4) 0.0517(16) Uani 1 1 d . . .
H13A H 0.0915 0.3511 0.4982 0.077 Uiso 1 1 calc R . .
H13B H 0.0023 0.2594 0.5494 0.077 Uiso 1 1 calc R . .
H13C H -0.0993 0.3705 0.4970 0.077 Uiso 1 1 calc R . .
C14 C -0.3233(8) 0.3430(5) 0.3656(6) 0.0561(17) Uani 1 1 d . . .
H14A H -0.2971 0.2812 0.3357 0.084 Uiso 1 1 calc R . .
H14B H -0.4303 0.3893 0.3527 0.084 Uiso 1 1 calc R . .
H14C H -0.3268 0.3201 0.4357 0.084 Uiso 1 1 calc R . .
C15 C 0.2430(6) 0.1226(4) 0.2631(3) 0.0253(10) Uani 1 1 d . . .
C16 C 0.4076(6) 0.1270(4) 0.2550(3) 0.0252(9) Uani 1 1 d . . .
C17 C 0.5198(6) 0.0463(4) 0.3068(4) 0.0284(10) Uani 1 1 d . . .
H17 H 0.6281 0.0518 0.3014 0.034 Uiso 1 1 calc R . .
C18 C 0.4716(7) -0.0430(4) 0.3671(4) 0.0295(11) Uani 1 1 d . . .
C19 C 0.3109(6) -0.0493(4) 0.3757(4) 0.0288(10) Uani 1 1 d . . .
H19 H 0.2780 -0.1089 0.4156 0.035 Uiso 1 1 calc R . .
C20 C 0.1965(6) 0.0329(4) 0.3252(4) 0.0279(10) Uani 1 1 d . . .
C21 C 0.4694(6) 0.2213(4) 0.1928(4) 0.0311(11) Uani 1 1 d . . .
C22 C 0.5964(7) -0.1290(4) 0.4199(4) 0.0399(13) Uani 1 1 d . . .
C23 C 0.0226(7) 0.0190(4) 0.3407(4) 0.0346(11) Uani 1 1 d . . .
C24 C 0.4599(8) 0.2715(4) 0.8081(4) 0.0432(13) Uani 1 1 d . . .
N1 N -0.0736(5) 0.3392(3) 0.0825(3) 0.0300(9) Uani 1 1 d . . .
O1 O 0.0641(5) 0.4471(3) 0.2659(3) 0.0433(9) Uani 1 1 d . . .
O2 O 0.0498(5) 0.2788(3) 0.4033(3) 0.0387(9) Uani 1 1 d . . .
O3 O -0.1979(5) 0.3999(3) 0.3253(3) 0.0364(8) Uani 1 1 d . . .
O4 O 0.7699(6) 0.2597(4) 0.7406(4) 0.0662(14) Uani 1 1 d . . .
O5 O 0.5777(7) 0.4347(4) 0.7552(4) 0.0706(15) Uani 1 1 d . . .
O6 O 0.5732(7) 0.3419(5) 0.6282(3) 0.0733(15) Uani 1 1 d . . .
F1 F 0.4013(5) 0.3098(3) 0.2313(3) 0.0537(9) Uani 1 1 d . . .
F2 F 0.4347(5) 0.2475(3) 0.1019(2) 0.0555(10) Uani 1 1 d . . .
F3 F 0.6350(4) 0.2035(3) 0.1838(3) 0.0481(8) Uani 1 1 d . . .
F4 F 0.6811(5) -0.0900(3) 0.4637(3) 0.0517(9) Uani 1 1 d . . .
F5 F 0.5235(6) -0.1917(4) 0.4940(4) 0.0964(19) Uani 1 1 d . . .
F6 F 0.7072(7) -0.1898(4) 0.3640(4) 0.100(2) Uani 1 1 d . . .
F7 F -0.0970(4) 0.1071(3) 0.3648(3) 0.0634(11) Uani 1 1 d . . .
F8 F -0.0142(5) -0.0001(4) 0.2627(3) 0.0643(11) Uani 1 1 d . . .
F9 F -0.0039(5) -0.0602(3) 0.4155(3) 0.0576(10) Uani 1 1 d . . .
F10 F 0.4789(7) 0.2600(3) 0.9011(3) 0.0755(13) Uani 1 1 d . . .
F11 F 0.4722(5) 0.1744(3) 0.7944(3) 0.0605(10) Uani 1 1 d . . .
F12 F 0.3042(5) 0.3313(4) 0.8016(4) 0.0757(13) Uani 1 1 d . . .
P1 P -0.00665(17) 0.34506(10) 0.30377(9) 0.0285(3) Uani 1 1 d . . .
S1 S 0.6121(2) 0.33382(12) 0.72316(11) 0.0456(3) Uani 1 1 d . . .
Au1 Au 0.08050(2) 0.237166(12) 0.181253(11) 0.02537(8) Uani 1 1 d . . .
O7 O -0.3177(10) 0.5420(6) 0.5018(6) 0.0438(19) Uani 0.50 1 d PD . .
H20 H -0.345(14) 0.499(7) 0.467(9) 0.066 Uiso 0.50 1 d PD . .
H21 H -0.400(12) 0.609(5) 0.496(10) 0.066 Uiso 0.50 1 d PD . .


_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
C1 N1 1.357(6) . ?
C1 C2 1.369(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.361(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.385(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(7) . ?
C4 H4 0.9300 . ?
C5 N1 1.363(6) . ?
C5 C6 1.465(7) . ?
C6 C7 1.399(7) . ?
C6 C11 1.402(7) . ?
C7 C8 1.385(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.364(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.402(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.377(7) . ?
C10 H10 0.9300 . ?
C11 Au1 2.063(5) . ?
C12 O1 1.429(7) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 O2 1.444(7) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 O3 1.426(7) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.395(7) . ?
C15 C20 1.400(7) . ?
C15 Au1 2.041(5) . ?
C16 C17 1.383(7) . ?
C16 C21 1.506(7) . ?
C17 C18 1.394(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.370(7) . ?
C18 C22 1.484(7) . ?
C19 C20 1.394(7) . ?
C19 H19 0.9300 . ?
C20 C23 1.505(7) . ?
C21 F2 1.326(6) . ?
C21 F1 1.331(6) . ?
C21 F3 1.336(6) . ?
C22 F6 1.295(7) . ?
C22 F5 1.327(7) . ?
C22 F4 1.331(6) . ?
C23 F8 1.317(6) . ?
C23 F9 1.329(6) . ?
C23 F7 1.354(6) . ?
C24 F11 1.322(6) . ?
C24 F10 1.331(6) . ?
C24 F12 1.331(7) . ?
C24 S1 1.802(7) . ?
N1 Au1 2.085(4) . ?
O1 P1 1.575(4) . ?
O2 P1 1.562(4) . ?
O3 P1 1.558(4) . ?
O4 S1 1.436(5) . ?
O5 S1 1.446(5) . ?
O6 S1 1.431(5) . ?
P1 Au1 2.3679(12) . ?
O7 H20 0.950(5) . ?
O7 H21 0.950(5) . ?

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 C2 122.7(5) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 118.9(5) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 119.7(5) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 119.8(5) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N1 C5 C4 120.4(4) . . ?
N1 C5 C6 114.8(4) . . ?
C4 C5 C6 124.8(4) . . ?
C7 C6 C11 119.5(4) . . ?
C7 C6 C5 122.5(4) . . ?
C11 C6 C5 117.9(4) . . ?
C8 C7 C6 119.8(5) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C9 C8 C7 120.4(5) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 120.6(5) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 119.7(5) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C6 119.9(4) . . ?
C10 C11 Au1 128.3(4) . . ?
C6 C11 Au1 111.7(3) . . ?
O1 C12 H12A 109.5 . . ?
O1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C13 H13A 109.5 . . ?
O2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O3 C14 H14A 109.5 . . ?
O3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 117.3(4) . . ?
C16 C15 Au1 121.5(3) . . ?
C20 C15 Au1 121.0(4) . . ?
C17 C16 C15 121.3(4) . . ?
C17 C16 C21 116.8(4) . . ?
C15 C16 C21 121.8(4) . . ?
C16 C17 C18 120.4(5) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 119.3(5) . . ?
C19 C18 C22 121.8(5) . . ?
C17 C18 C22 118.9(5) . . ?
C18 C19 C20 120.5(5) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C15 121.2(5) . . ?
C19 C20 C23 116.3(4) . . ?
C15 C20 C23 122.5(4) . . ?
F2 C21 F1 105.8(4) . . ?
F2 C21 F3 106.8(4) . . ?
F1 C21 F3 106.0(4) . . ?
F2 C21 C16 113.2(4) . . ?
F1 C21 C16 112.1(4) . . ?
F3 C21 C16 112.4(4) . . ?
F6 C22 F5 108.0(6) . . ?
F6 C22 F4 106.3(5) . . ?
F5 C22 F4 103.6(5) . . ?
F6 C22 C18 114.1(5) . . ?
F5 C22 C18 111.7(5) . . ?
F4 C22 C18 112.4(4) . . ?
F8 C23 F9 107.1(4) . . ?
F8 C23 F7 106.1(5) . . ?
F9 C23 F7 104.4(5) . . ?
F8 C23 C20 113.9(4) . . ?
F9 C23 C20 112.5(4) . . ?
F7 C23 C20 112.2(4) . . ?
F11 C24 F10 106.4(5) . . ?
F11 C24 F12 108.3(6) . . ?
F10 C24 F12 106.5(5) . . ?
F11 C24 S1 112.9(4) . . ?
F10 C24 S1 110.9(5) . . ?
F12 C24 S1 111.5(4) . . ?
C1 N1 C5 118.4(4) . . ?
C1 N1 Au1 127.4(4) . . ?
C5 N1 Au1 114.2(3) . . ?
C12 O1 P1 124.6(4) . . ?
C13 O2 P1 125.0(3) . . ?
C14 O3 P1 124.2(4) . . ?
O3 P1 O2 108.2(2) . . ?
O3 P1 O1 100.4(2) . . ?
O2 P1 O1 111.4(2) . . ?
O3 P1 Au1 116.00(15) . . ?
O2 P1 Au1 110.79(14) . . ?
O1 P1 Au1 109.64(15) . . ?
O6 S1 O4 114.3(3) . . ?
O6 S1 O5 115.6(3) . . ?
O4 S1 O5 114.7(3) . . ?
O6 S1 C24 103.9(3) . . ?
O4 S1 C24 103.8(3) . . ?
O5 S1 C24 102.3(3) . . ?
C15 Au1 C11 90.59(18) . . ?
C15 Au1 N1 171.53(15) . . ?
C11 Au1 N1 80.95(18) . . ?
C15 Au1 P1 91.54(13) . . ?
C11 Au1 P1 177.04(14) . . ?
N1 Au1 P1 96.92(12) . . ?
H20 O7 H21 107.4(12) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         3.914
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.161


_database_code_depnum_ccdc_archive 'CCDC 985209'
#######################################################################
#
#                 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_7

_audit_update_record             
;
2013-10-30 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;\
[2-(pyridin-2-yl-κN)phenyl-κC¹](triphenylphosphane)\
[2,4,6-tris(trifluoromethyl)phenyl]gold(+) trifluoromethanesulfonate(-)
dichloromethane solvate 1/1/1
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H25 Au F9 N P, C F3 O3 S, C H2 Cl2'
_chemical_formula_sum            'C40 H27 Au Cl2 F12 N O3 P S'
_chemical_formula_weight         1128.52

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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

_cell_length_a                   15.2693(4)
_cell_length_b                   17.8363(3)
_cell_length_c                   16.5578(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.620(3)
_cell_angle_gamma                90.00
_cell_volume                     4099.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    183(2)
_cell_measurement_reflns_used    28831
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      30.39

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2200
_exptl_absorpt_coefficient_mu    3.904
_exptl_absorpt_correction_T_min  0.342
_exptl_absorpt_correction_T_max  0.811
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           ?

_diffrn_ambient_temperature      183(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            60066
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         30.46
_reflns_number_total             11334
_reflns_number_gt                9976
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, version 1.171.36.20 (Agilent, 2011)
;
_computing_cell_refinement       
;
CrysAlisPro, version 1.171.36.20 (Agilent, 2011)
;
_computing_data_reduction        
;
CrysAlisPro, version 1.171.36.20 (Agilent, 2011)
;
_computing_structure_solution    
; SHELXS97 (Sheldrick, 2008) 
;
_computing_structure_refinement  
; SHELXL97 (Sheldrick, 2008)
;
_computing_molecular_graphics    
;
ORTEP-3 for Windows (Farrugia, 1997) and/or Mercury (Macrae et
al.,
2006)
;
_computing_publication_material  
; 
WinGX (Farrugia, 1999), PLATON for Windows (Spek, 2003) and
publCIF (Westrip, 2010)
;

_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     
'w=1/[σ²(Fo²)+(0.0274P)²+5.4959P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11334
_refine_ls_number_parameters     550
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_ref         0.0647
_refine_ls_wR_factor_gt          0.0613
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.087
_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
C1 C 0.0232(2) 0.86645(17) 0.4946(2) 0.0270(6) Uani 1 1 d . . .
H1 H 0.0384 0.9064 0.4666 0.032 Uiso 1 1 calc R . .
C2 C -0.0441(2) 0.87711(19) 0.5286(2) 0.0343(7) Uani 1 1 d . . .
H2 H -0.0730 0.9237 0.5247 0.041 Uiso 1 1 calc R . .
C3 C -0.0680(2) 0.8177(2) 0.5688(2) 0.0387(8) Uani 1 1 d . . .
H3 H -0.1126 0.8238 0.5931 0.046 Uiso 1 1 calc R . .
C4 C -0.0253(2) 0.7495(2) 0.5722(2) 0.0332(7) Uani 1 1 d . . .
H4 H -0.0419 0.7089 0.5982 0.040 Uiso 1 1 calc R . .
C5 C 0.0425(2) 0.74042(17) 0.53739(19) 0.0252(6) Uani 1 1 d . . .
C6 C 0.0943(2) 0.67065(16) 0.53862(19) 0.0243(6) Uani 1 1 d . . .
C7 C 0.0714(2) 0.60223(18) 0.5662(2) 0.0338(7) Uani 1 1 d . . .
H7 H 0.0215 0.5997 0.5843 0.041 Uiso 1 1 calc R . .
C8 C 0.1224(3) 0.53864(18) 0.5667(2) 0.0375(8) Uani 1 1 d . . .
H8 H 0.1065 0.4932 0.5848 0.045 Uiso 1 1 calc R . .
C9 C 0.1974(3) 0.54200(17) 0.5403(2) 0.0360(7) Uani 1 1 d . . .
H9 H 0.2324 0.4990 0.5415 0.043 Uiso 1 1 calc R . .
C10 C 0.2202(2) 0.60975(16) 0.5121(2) 0.0296(6) Uani 1 1 d . . .
H10 H 0.2705 0.6118 0.4943 0.036 Uiso 1 1 calc R . .
C11 C 0.1688(2) 0.67420(15) 0.51013(18) 0.0231(5) Uani 1 1 d . . .
C12 C 0.3051(2) 0.74715(15) 0.45346(18) 0.0191(5) Uani 1 1 d . . .
C13 C 0.2991(2) 0.72523(14) 0.37018(19) 0.0219(5) Uani 1 1 d . . .
C14 C 0.3812(2) 0.70884(16) 0.3569(2) 0.0269(6) Uani 1 1 d . . .
H14 H 0.3755 0.6942 0.3010 0.032 Uiso 1 1 calc R . .
C15 C 0.4712(2) 0.71426(16) 0.4267(2) 0.0270(6) Uani 1 1 d . . .
C16 C 0.4797(2) 0.73367(16) 0.5103(2) 0.0259(6) Uani 1 1 d . . .
H16 H 0.5401 0.7363 0.5576 0.031 Uiso 1 1 calc R . .
C17 C 0.3973(2) 0.74930(15) 0.52359(18) 0.0216(5) Uani 1 1 d . . .
C18 C 0.2037(2) 0.71598(16) 0.2915(2) 0.0272(6) Uani 1 1 d . . .
C19 C 0.5578(2) 0.6998(2) 0.4084(2) 0.0382(7) Uani 1 1 d U . .
C20 C 0.4128(2) 0.76881(18) 0.6173(2) 0.0291(6) Uani 1 1 d . . .
C21 C 0.23609(19) 0.97325(15) 0.51519(19) 0.0212(5) Uani 1 1 d . . .
C22 C 0.2678(2) 1.04493(16) 0.5069(2) 0.0262(6) Uani 1 1 d . . .
H22 H 0.2784 1.0573 0.4571 0.031 Uiso 1 1 calc R . .
C23 C 0.2836(2) 1.09771(18) 0.5729(2) 0.0358(7) Uani 1 1 d . . .
H23 H 0.3049 1.1455 0.5673 0.043 Uiso 1 1 calc R . .
C24 C 0.2679(3) 1.0799(2) 0.6467(2) 0.0431(9) Uani 1 1 d . . .
H24 H 0.2771 1.1160 0.6901 0.052 Uiso 1 1 calc R . .
C25 C 0.2385(3) 1.0086(2) 0.6563(2) 0.0406(8) Uani 1 1 d . . .
H25 H 0.2291 0.9964 0.7068 0.049 Uiso 1 1 calc R . .
C26 C 0.2230(2) 0.95502(17) 0.5911(2) 0.0283(6) Uani 1 1 d . . .
H26 H 0.2038 0.9069 0.5981 0.034 Uiso 1 1 calc R . .
C27 C 0.09775(19) 0.93953(15) 0.33335(18) 0.0209(5) Uani 1 1 d . . .
C29 C 0.0173(2) 0.89389(16) 0.29573(19) 0.0244(6) Uani 1 1 d . . .
H29 H 0.0193 0.8449 0.3157 0.029 Uiso 1 1 calc R . .
C30 C -0.0664(2) 0.92129(19) 0.2281(2) 0.0321(7) Uani 1 1 d . . .
H30 H -0.1208 0.8910 0.2033 0.039 Uiso 1 1 calc R . .
C31 C -0.0683(2) 0.99389(19) 0.1978(2) 0.0350(7) Uani 1 1 d . . .
H31 H -0.1244 1.0124 0.1529 0.042 Uiso 1 1 calc R . .
C32 C 0.0119(2) 1.03904(18) 0.2333(2) 0.0347(7) Uani 1 1 d . . .
H32 H 0.0100 1.0874 0.2118 0.042 Uiso 1 1 calc R . .
C33 C 0.0950(2) 1.01246(17) 0.3009(2) 0.0281(6) Uani 1 1 d . . .
H33 H 0.1493 1.0429 0.3249 0.034 Uiso 1 1 calc R . .
C34 C 0.30274(19) 0.91647(14) 0.38854(18) 0.0199(5) Uani 1 1 d . . .
C35 C 0.2842(2) 0.91833(18) 0.2990(2) 0.0290(6) Uani 1 1 d . . .
H35 H 0.2211 0.9170 0.2559 0.035 Uiso 1 1 calc R . .
C36 C 0.3603(3) 0.9222(2) 0.2740(2) 0.0395(8) Uani 1 1 d . . .
H36 H 0.3479 0.9241 0.2141 0.047 Uiso 1 1 calc R . .
C37 C 0.4538(3) 0.9233(2) 0.3372(3) 0.0423(8) Uani 1 1 d . . .
H37 H 0.5045 0.9250 0.3199 0.051 Uiso 1 1 calc R . .
C38 C 0.4726(2) 0.92201(19) 0.4260(2) 0.0343(7) Uani 1 1 d . . .
H38 H 0.5359 0.9232 0.4687 0.041 Uiso 1 1 calc R . .
C39 C 0.3974(2) 0.91890(16) 0.4520(2) 0.0251(6) Uani 1 1 d . . .
H39 H 0.4104 0.9184 0.5120 0.030 Uiso 1 1 calc R . .
C40 C 0.7801(4) 0.8129(3) 0.8056(3) 0.0568(12) Uani 1 1 d . . .
C41 C 0.4165(3) 0.4373(2) 0.4051(3) 0.0512(10) Uani 1 1 d . . .
H41A H 0.4510 0.4233 0.4670 0.061 Uiso 1 1 calc R . .
H41B H 0.3746 0.3959 0.3744 0.061 Uiso 1 1 calc R . .
Au1 Au 0.186790(7) 0.780014(5) 0.470907(6) 0.01696(4) Uani 1 1 d . . .
F1 F 0.1513(2) 0.66243(16) 0.30444(17) 0.0755(9) Uani 1 1 d . . .
F2 F 0.14934(16) 0.77688(12) 0.27271(15) 0.0516(6) Uani 1 1 d . . .
F3 F 0.21295(17) 0.69890(17) 0.21770(15) 0.0639(7) Uani 1 1 d . . .
F4 F 0.57056(18) 0.75281(16) 0.35914(19) 0.0622(7) Uani 1 1 d U . .
F5 F 0.5487(2) 0.63879(16) 0.3616(3) 0.0907(10) Uani 1 1 d U . .
F6 F 0.6370(2) 0.6962(3) 0.4792(2) 0.1162(13) Uani 1 1 d U . .
F7 F 0.50337(18) 0.7772(2) 0.67046(17) 0.0848(11) Uani 1 1 d . . .
F8 F 0.36964(19) 0.83265(13) 0.62214(14) 0.0583(7) Uani 1 1 d . . .
F9 F 0.3765(3) 0.71845(14) 0.65277(17) 0.0703(9) Uani 1 1 d . . .
F10 F 0.8435(3) 0.86737(19) 0.8345(2) 0.1066(14) Uani 1 1 d . . .
F11 F 0.6966(3) 0.8416(2) 0.7940(3) 0.1166(15) Uani 1 1 d . . .
F12 F 0.8025(4) 0.7629(2) 0.8688(2) 0.1204(17) Uani 1 1 d . . .
N1 N 0.06763(17) 0.80039(13) 0.50030(16) 0.0221(5) Uani 1 1 d . . .
O1 O 0.7102(2) 0.71116(15) 0.68733(19) 0.0534(8) Uani 1 1 d . . .
O2 O 0.8732(3) 0.7527(2) 0.7259(3) 0.0781(11) Uani 1 1 d . . .
O3 O 0.7430(3) 0.83242(16) 0.6415(2) 0.0654(9) Uani 1 1 d . . .
P1 P 0.20676(5) 0.90606(4) 0.42470(5) 0.01723(13) Uani 1 1 d . . .
S1 S 0.77553(7) 0.77273(4) 0.70331(6) 0.03580(19) Uani 1 1 d . . .
Cl1 Cl 0.34658(9) 0.51658(8) 0.39782(8) 0.0734(4) Uani 1 1 d . . .
Cl2 Cl 0.49798(10) 0.45211(11) 0.35974(10) 0.0917(5) Uani 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
C1 N1 1.343(4) . ?
C1 C2 1.376(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.378(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.370(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(4) . ?
C4 H4 0.9300 . ?
C5 N1 1.366(4) . ?
C5 C6 1.470(4) . ?
C6 C7 1.397(4) . ?
C6 C11 1.403(4) . ?
C7 C8 1.373(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.387(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.391(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.385(4) . ?
C10 H10 0.9300 . ?
C11 Au1 2.051(3) . ?
C12 C13 1.399(4) . ?
C12 C17 1.403(4) . ?
C12 Au1 2.032(3) . ?
C13 C14 1.391(4) . ?
C13 C18 1.505(4) . ?
C14 C15 1.382(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.380(4) . ?
C15 C19 1.498(4) . ?
C16 C17 1.392(4) . ?
C16 H16 0.9300 . ?
C17 C20 1.510(4) . ?
C18 F1 1.319(4) . ?
C18 F2 1.323(3) . ?
C18 F3 1.323(4) . ?
C19 F6 1.288(5) . ?
C19 F5 1.309(4) . ?
C19 F4 1.315(4) . ?
C20 F7 1.302(4) . ?
C20 F9 1.316(4) . ?
C20 F8 1.335(4) . ?
C21 C26 1.391(4) . ?
C21 C22 1.394(4) . ?
C21 P1 1.823(3) . ?
C22 C23 1.386(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.377(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.380(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.386(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C29 1.386(4) . ?
C27 C33 1.401(4) . ?
C27 P1 1.821(3) . ?
C29 C30 1.391(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.384(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.376(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.380(4) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C39 1.390(4) . ?
C34 C35 1.390(4) . ?
C34 P1 1.809(3) . ?
C35 C36 1.387(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.375(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.377(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.383(4) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 F12 1.307(6) . ?
C40 F11 1.313(6) . ?
C40 F10 1.314(5) . ?
C40 S1 1.813(4) . ?
C41 Cl2 1.720(4) . ?
C41 Cl1 1.746(4) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
Au1 N1 2.102(2) . ?
Au1 P1 2.4345(7) . ?
O1 S1 1.432(3) . ?
O2 S1 1.424(3) . ?
O3 S1 1.416(3) . ?

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 C2 122.3(3) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C1 C2 C3 119.0(3) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C4 C3 C2 119.0(3) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 120.7(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
N1 C5 C4 119.6(3) . . ?
N1 C5 C6 114.7(2) . . ?
C4 C5 C6 125.7(3) . . ?
C7 C6 C11 119.8(3) . . ?
C7 C6 C5 122.6(3) . . ?
C11 C6 C5 117.7(2) . . ?
C8 C7 C6 120.4(3) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 120.1(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C10 119.9(3) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C6 119.1(3) . . ?
C10 C11 Au1 128.4(2) . . ?
C6 C11 Au1 112.5(2) . . ?
C13 C12 C17 117.0(2) . . ?
C13 C12 Au1 121.6(2) . . ?
C17 C12 Au1 121.30(19) . . ?
C14 C13 C12 121.4(3) . . ?
C14 C13 C18 116.8(3) . . ?
C12 C13 C18 121.7(3) . . ?
C15 C14 C13 120.0(3) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 C19 121.6(3) . . ?
C14 C15 C19 118.2(3) . . ?
C15 C16 C17 119.7(3) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C12 121.7(3) . . ?
C16 C17 C20 116.3(3) . . ?
C12 C17 C20 122.0(2) . . ?
F1 C18 F2 105.6(3) . . ?
F1 C18 F3 106.8(3) . . ?
F2 C18 F3 105.6(3) . . ?
F1 C18 C13 111.9(3) . . ?
F2 C18 C13 113.6(2) . . ?
F3 C18 C13 112.8(3) . . ?
F6 C19 F5 109.0(4) . . ?
F6 C19 F4 106.0(4) . . ?
F5 C19 F4 103.8(3) . . ?
F6 C19 C15 113.4(3) . . ?
F5 C19 C15 112.2(3) . . ?
F4 C19 C15 111.9(3) . . ?
F7 C20 F9 107.6(3) . . ?
F7 C20 F8 105.9(3) . . ?
F9 C20 F8 104.2(3) . . ?
F7 C20 C17 112.9(3) . . ?
F9 C20 C17 112.8(3) . . ?
F8 C20 C17 112.9(3) . . ?
C26 C21 C22 119.4(3) . . ?
C26 C21 P1 120.7(2) . . ?
C22 C21 P1 119.9(2) . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 120.0(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 120.3(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 120.0(3) . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C29 C27 C33 119.6(3) . . ?
C29 C27 P1 120.8(2) . . ?
C33 C27 P1 119.6(2) . . ?
C27 C29 C30 120.0(3) . . ?
C27 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C31 C30 C29 119.6(3) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C32 C31 C30 120.8(3) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C33 120.0(3) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C27 120.0(3) . . ?
C32 C33 H33 120.0 . . ?
C27 C33 H33 120.0 . . ?
C39 C34 C35 119.4(3) . . ?
C39 C34 P1 119.0(2) . . ?
C35 C34 P1 121.5(2) . . ?
C36 C35 C34 119.7(3) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C37 C36 C35 120.5(3) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C38 120.0(3) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C39 120.2(3) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C38 C39 C34 120.2(3) . . ?
C38 C39 H39 119.9 . . ?
C34 C39 H39 119.9 . . ?
F12 C40 F11 107.3(4) . . ?
F12 C40 F10 107.8(4) . . ?
F11 C40 F10 106.8(4) . . ?
F12 C40 S1 112.0(4) . . ?
F11 C40 S1 111.1(4) . . ?
F10 C40 S1 111.6(3) . . ?
Cl2 C41 Cl1 112.2(2) . . ?
Cl2 C41 H41A 109.2 . . ?
Cl1 C41 H41A 109.2 . . ?
Cl2 C41 H41B 109.2 . . ?
Cl1 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
C12 Au1 C11 91.39(11) . . ?
C12 Au1 N1 171.86(9) . . ?
C11 Au1 N1 80.94(10) . . ?
C12 Au1 P1 89.22(7) . . ?
C11 Au1 P1 179.39(8) . . ?
N1 Au1 P1 98.45(7) . . ?
C1 N1 C5 119.4(2) . . ?
C1 N1 Au1 126.58(19) . . ?
C5 N1 Au1 113.68(19) . . ?
C34 P1 C27 106.11(12) . . ?
C34 P1 C21 104.42(12) . . ?
C27 P1 C21 107.08(12) . . ?
C34 P1 Au1 115.07(9) . . ?
C27 P1 Au1 111.90(9) . . ?
C21 P1 Au1 111.64(9) . . ?
O3 S1 O2 113.1(2) . . ?
O3 S1 O1 115.8(2) . . ?
O2 S1 O1 115.4(2) . . ?
O3 S1 C40 104.1(2) . . ?
O2 S1 C40 103.0(2) . . ?
O1 S1 C40 103.19(18) . . ?

_diffrn_measured_fraction_theta_max 0.908
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.045
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.101


_database_code_depnum_ccdc_archive 'CCDC 985210'
