# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2011


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Andrew J.P. White'
_publ_contact_author_email       a.white@imperial.ac.uk
loop_
_publ_author_name
'Eugene Chia'
'Lionel Delaude'
'Andrew J.P. White'
'James D.E.T. Wilton-Ely'

data_2
_database_code_depnum_ccdc_archive 'CCDC 773283'
#TrackingRef 'Inorg Chem 04-10.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H44 Au N3 P S, F6 P'
_chemical_formula_sum            'C46 H44 Au F6 N3 P2 S'
_chemical_formula_weight         1043.81

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'
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

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

_cell_length_a                   13.3686(3)
_cell_length_b                   13.7657(3)
_cell_length_c                   14.6220(4)
_cell_angle_alpha                111.492(2)
_cell_angle_beta                 115.794(2)
_cell_angle_gamma                90.1070(17)
_cell_volume                     2212.12(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    17692
_cell_measurement_theta_min      2.9915
_cell_measurement_theta_max      32.8954

_exptl_crystal_description       blocks
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1040
_exptl_absorpt_coefficient_mu    3.506
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.439
_exptl_absorpt_correction_T_max  0.696
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
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      173(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  'OD Xcalibur 3'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 15.9825
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29225
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         32.97
_reflns_number_total             14763
_reflns_number_gt                11951
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0139P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14763
_refine_ls_number_parameters     538
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0213
_refine_ls_wR_factor_ref         0.0375
_refine_ls_wR_factor_gt          0.0370
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_restrained_S_all      0.922
_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
Au Au 0.745392(6) 0.448857(5) 0.794491(5) 0.02260(2) Uani 1 1 d . . .
S1 S 0.74537(4) 0.34961(3) 0.62899(3) 0.03103(10) Uani 1 1 d . . .
C2 C 0.62593(12) 0.24868(12) 0.53879(12) 0.0182(3) Uani 1 1 d . . .
N3 N 0.54379(11) 0.21275(11) 0.54618(10) 0.0250(3) Uani 1 1 d . . .
C4 C 0.61367(13) 0.19569(12) 0.42457(12) 0.0188(3) Uani 1 1 d . . .
N5 N 0.68886(10) 0.15106(10) 0.39377(10) 0.0201(3) Uani 1 1 d . . .
C6 C 0.64037(14) 0.10705(13) 0.27872(12) 0.0263(4) Uani 1 1 d . . .
H6A H 0.6750 0.0697 0.2351 0.032 Uiso 1 1 calc R . .
C7 C 0.53552(14) 0.12723(13) 0.24088(13) 0.0277(4) Uani 1 1 d . . .
H7A H 0.4821 0.1074 0.1651 0.033 Uiso 1 1 calc R . .
N8 N 0.51884(10) 0.18192(10) 0.33149(10) 0.0205(3) Uani 1 1 d . . .
C9 C 0.79811(13) 0.13838(12) 0.46793(12) 0.0221(3) Uani 1 1 d . . .
C10 C 0.89493(14) 0.20130(13) 0.49236(13) 0.0250(4) Uani 1 1 d . . .
C11 C 0.99806(15) 0.18621(14) 0.56399(14) 0.0335(4) Uani 1 1 d . . .
H11A H 1.0662 0.2273 0.5816 0.040 Uiso 1 1 calc R . .
C12 C 1.00460(16) 0.11356(15) 0.61028(14) 0.0364(5) Uani 1 1 d . . .
C13 C 0.90468(17) 0.05174(14) 0.58118(14) 0.0364(5) Uani 1 1 d . . .
H13A H 0.9085 0.0011 0.6120 0.044 Uiso 1 1 calc R . .
C14 C 0.79949(15) 0.06120(13) 0.50882(13) 0.0288(4) Uani 1 1 d . . .
C15 C 0.88986(15) 0.28350(15) 0.44662(15) 0.0362(4) Uani 1 1 d . . .
H15A H 0.8521 0.2490 0.3652 0.054 Uiso 1 1 calc R . .
H15B H 0.9669 0.3194 0.4738 0.054 Uiso 1 1 calc R . .
H15C H 0.8472 0.3358 0.4710 0.054 Uiso 1 1 calc R . .
C16 C 1.11683(18) 0.10168(18) 0.69072(15) 0.0548(6) Uani 1 1 d . . .
H16A H 1.1782 0.1397 0.6899 0.082 Uiso 1 1 calc R . .
H16B H 1.1212 0.0261 0.6688 0.082 Uiso 1 1 calc R . .
H16C H 1.1241 0.1315 0.7658 0.082 Uiso 1 1 calc R . .
C17 C 0.69235(17) -0.01003(14) 0.47406(16) 0.0399(5) Uani 1 1 d . . .
H17A H 0.7114 -0.0646 0.5037 0.060 Uiso 1 1 calc R . .
H17B H 0.6501 -0.0443 0.3927 0.060 Uiso 1 1 calc R . .
H17C H 0.6458 0.0325 0.5031 0.060 Uiso 1 1 calc R . .
C18 C 0.41609(13) 0.21847(13) 0.32803(12) 0.0239(4) Uani 1 1 d . . .
C19 C 0.33022(14) 0.14575(14) 0.31002(13) 0.0289(4) Uani 1 1 d . . .
C20 C 0.23399(15) 0.18329(18) 0.31129(15) 0.0392(5) Uani 1 1 d . . .
H20A H 0.1732 0.1355 0.2984 0.047 Uiso 1 1 calc R . .
C21 C 0.22449(16) 0.28680(19) 0.33047(15) 0.0459(5) Uani 1 1 d . . .
C22 C 0.31250(17) 0.35695(17) 0.34806(15) 0.0420(5) Uani 1 1 d . . .
H22A H 0.3060 0.4291 0.3622 0.050 Uiso 1 1 calc R . .
C23 C 0.40992(15) 0.32380(14) 0.34535(13) 0.0305(4) Uani 1 1 d . . .
C24 C 0.34270(15) 0.03350(14) 0.29425(14) 0.0357(4) Uani 1 1 d . . .
H24A H 0.3480 -0.0030 0.2255 0.054 Uiso 1 1 calc R . .
H24B H 0.2767 -0.0036 0.2894 0.054 Uiso 1 1 calc R . .
H24C H 0.4115 0.0336 0.3575 0.054 Uiso 1 1 calc R . .
C25 C 0.11965(19) 0.3265(2) 0.3342(2) 0.0773(9) Uani 1 1 d . . .
H25A H 0.0521 0.2725 0.2755 0.116 Uiso 1 1 calc R . .
H25B H 0.1147 0.3924 0.3227 0.116 Uiso 1 1 calc R . .
H25C H 0.1247 0.3400 0.4069 0.116 Uiso 1 1 calc R . .
C26 C 0.50364(17) 0.39855(15) 0.36067(17) 0.0441(5) Uani 1 1 d . . .
H26A H 0.5720 0.4094 0.4296 0.066 Uiso 1 1 calc R . .
H26B H 0.4806 0.4670 0.3650 0.066 Uiso 1 1 calc R . .
H26C H 0.5194 0.3680 0.2974 0.066 Uiso 1 1 calc R . .
C27 C 0.52326(13) 0.24820(12) 0.63847(12) 0.0208(3) Uani 1 1 d . . .
C28 C 0.42743(14) 0.29145(13) 0.62753(14) 0.0275(4) Uani 1 1 d . . .
H28A H 0.3862 0.3081 0.5653 0.033 Uiso 1 1 calc R . .
C29 C 0.39151(15) 0.31046(14) 0.70706(14) 0.0314(4) Uani 1 1 d . . .
H29A H 0.3263 0.3411 0.6996 0.038 Uiso 1 1 calc R . .
C30 C 0.44981(15) 0.28530(13) 0.79703(14) 0.0314(4) Uani 1 1 d . . .
H30A H 0.4235 0.2962 0.8502 0.038 Uiso 1 1 calc R . .
C31 C 0.54615(15) 0.24440(14) 0.80925(14) 0.0312(4) Uani 1 1 d . . .
H31A H 0.5875 0.2285 0.8721 0.037 Uiso 1 1 calc R . .
C32 C 0.58386(14) 0.22598(13) 0.73075(13) 0.0282(4) Uani 1 1 d . . .
H32A H 0.6510 0.1982 0.7402 0.034 Uiso 1 1 calc R . .
P41 P 0.77700(3) 0.57097(3) 0.96316(3) 0.02018(9) Uani 1 1 d . . .
C42 C 0.89121(13) 0.67945(12) 1.01647(13) 0.0222(3) Uani 1 1 d . . .
C43 C 0.87946(15) 0.73678(14) 0.95307(14) 0.0317(4) Uani 1 1 d . . .
H43A H 0.8129 0.7183 0.8842 0.038 Uiso 1 1 calc R . .
C44 C 0.96361(16) 0.82069(15) 0.98898(16) 0.0385(5) Uani 1 1 d . . .
H44A H 0.9545 0.8602 0.9455 0.046 Uiso 1 1 calc R . .
C45 C 1.06070(15) 0.84662(15) 1.08814(16) 0.0396(5) Uani 1 1 d . . .
H45A H 1.1187 0.9041 1.1129 0.047 Uiso 1 1 calc R . .
C46 C 1.07411(14) 0.78980(15) 1.15145(15) 0.0361(5) Uani 1 1 d . . .
H46A H 1.1417 0.8079 1.2195 0.043 Uiso 1 1 calc R . .
C47 C 0.98965(13) 0.70597(14) 1.11682(14) 0.0279(4) Uani 1 1 d . . .
H47A H 0.9989 0.6672 1.1610 0.033 Uiso 1 1 calc R . .
C48 C 0.81363(13) 0.51791(12) 1.06742(13) 0.0217(3) Uani 1 1 d . . .
C49 C 0.83767(15) 0.41638(13) 1.04550(15) 0.0320(4) Uani 1 1 d . . .
H49A H 0.8353 0.3755 0.9760 0.038 Uiso 1 1 calc R . .
C50 C 0.86513(16) 0.37421(15) 1.12418(16) 0.0388(5) Uani 1 1 d . . .
H50A H 0.8808 0.3043 1.1083 0.047 Uiso 1 1 calc R . .
C51 C 0.86974(15) 0.43326(15) 1.22514(15) 0.0341(4) Uani 1 1 d . . .
H51A H 0.8887 0.4042 1.2790 0.041 Uiso 1 1 calc R . .
C52 C 0.84694(14) 0.53474(14) 1.24846(14) 0.0301(4) Uani 1 1 d . . .
H52A H 0.8511 0.5757 1.3187 0.036 Uiso 1 1 calc R . .
C53 C 0.81798(14) 0.57700(13) 1.16988(13) 0.0265(4) Uani 1 1 d . . .
H53A H 0.8010 0.6464 1.1858 0.032 Uiso 1 1 calc R . .
C54 C 0.65485(13) 0.63101(12) 0.95741(12) 0.0197(3) Uani 1 1 d . . .
C55 C 0.65644(14) 0.73963(12) 0.99354(13) 0.0228(3) Uani 1 1 d . . .
H55A H 0.7255 0.7881 1.0269 0.027 Uiso 1 1 calc R . .
C56 C 0.55719(14) 0.77724(14) 0.98087(14) 0.0281(4) Uani 1 1 d . . .
H56A H 0.5586 0.8516 1.0058 0.034 Uiso 1 1 calc R . .
C57 C 0.45679(15) 0.70789(15) 0.93255(14) 0.0322(4) Uani 1 1 d . . .
H57A H 0.3887 0.7341 0.9223 0.039 Uiso 1 1 calc R . .
C58 C 0.45520(15) 0.60010(15) 0.89904(16) 0.0399(5) Uani 1 1 d . . .
H58A H 0.3864 0.5521 0.8680 0.048 Uiso 1 1 calc R . .
C59 C 0.55361(14) 0.56166(14) 0.91053(15) 0.0339(4) Uani 1 1 d . . .
H59A H 0.5518 0.4872 0.8861 0.041 Uiso 1 1 calc R . .
P1 P 0.24270(4) 0.93721(3) 0.94035(4) 0.02574(10) Uani 1 1 d . . .
F1 F 0.11359(9) 0.92007(10) 0.91023(10) 0.0570(3) Uani 1 1 d . . .
F2 F 0.26911(10) 0.87528(9) 1.01921(9) 0.0492(3) Uani 1 1 d . . .
F3 F 0.26821(9) 1.04722(8) 1.04302(8) 0.0424(3) Uani 1 1 d . . .
F4 F 0.21942(10) 0.99851(9) 0.86165(9) 0.0435(3) Uani 1 1 d . . .
F5 F 0.21982(10) 0.82745(8) 0.83797(8) 0.0427(3) Uani 1 1 d . . .
F6 F 0.37355(9) 0.95394(9) 0.97049(10) 0.0474(3) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Au 0.02525(3) 0.02036(3) 0.01539(3) 0.00150(2) 0.00857(2) 0.00313(2)
S1 0.0331(2) 0.0300(2) 0.0203(2) -0.00360(17) 0.01564(19) -0.00588(19)
C2 0.0206(8) 0.0179(7) 0.0137(7) 0.0051(6) 0.0072(6) 0.0066(6)
N3 0.0274(8) 0.0275(7) 0.0164(7) 0.0040(6) 0.0113(6) 0.0004(6)
C4 0.0206(8) 0.0192(7) 0.0161(7) 0.0060(6) 0.0092(6) 0.0023(6)
N5 0.0214(7) 0.0233(7) 0.0140(6) 0.0050(5) 0.0090(5) 0.0035(5)
C6 0.0312(10) 0.0330(9) 0.0145(7) 0.0056(7) 0.0139(7) 0.0055(8)
C7 0.0303(10) 0.0358(10) 0.0132(7) 0.0065(7) 0.0099(7) 0.0027(8)
N8 0.0203(7) 0.0252(7) 0.0141(6) 0.0066(5) 0.0078(5) 0.0036(6)
C9 0.0249(9) 0.0251(8) 0.0146(7) 0.0050(6) 0.0102(7) 0.0092(7)
C10 0.0253(9) 0.0267(9) 0.0187(8) 0.0047(7) 0.0104(7) 0.0063(7)
C11 0.0268(10) 0.0349(10) 0.0240(9) 0.0011(8) 0.0083(8) 0.0072(8)
C12 0.0396(11) 0.0357(10) 0.0191(8) 0.0025(8) 0.0083(8) 0.0207(9)
C13 0.0588(13) 0.0304(10) 0.0226(9) 0.0128(8) 0.0196(9) 0.0235(9)
C14 0.0417(11) 0.0230(8) 0.0215(8) 0.0047(7) 0.0182(8) 0.0103(8)
C15 0.0311(10) 0.0427(11) 0.0352(10) 0.0180(9) 0.0143(9) 0.0007(9)
C16 0.0536(14) 0.0584(14) 0.0269(10) 0.0081(10) 0.0051(10) 0.0345(11)
C17 0.0556(13) 0.0296(10) 0.0431(11) 0.0173(9) 0.0282(10) 0.0075(9)
C18 0.0213(8) 0.0334(9) 0.0144(7) 0.0087(7) 0.0069(7) 0.0075(7)
C19 0.0245(9) 0.0415(10) 0.0139(8) 0.0087(7) 0.0056(7) 0.0015(8)
C20 0.0228(10) 0.0641(14) 0.0255(9) 0.0152(9) 0.0096(8) 0.0060(9)
C21 0.0337(11) 0.0754(16) 0.0277(10) 0.0211(11) 0.0137(9) 0.0260(11)
C22 0.0491(13) 0.0490(12) 0.0270(10) 0.0197(9) 0.0137(9) 0.0281(10)
C23 0.0352(10) 0.0352(10) 0.0175(8) 0.0128(7) 0.0076(7) 0.0108(8)
C24 0.0350(11) 0.0355(10) 0.0279(9) 0.0077(8) 0.0118(8) -0.0056(8)
C25 0.0434(14) 0.121(2) 0.0686(17) 0.0366(17) 0.0286(13) 0.0467(15)
C26 0.0549(13) 0.0357(11) 0.0412(12) 0.0216(9) 0.0172(10) 0.0097(10)
C27 0.0244(8) 0.0182(7) 0.0170(7) 0.0030(6) 0.0109(7) -0.0024(6)
C28 0.0321(10) 0.0284(9) 0.0231(8) 0.0101(7) 0.0141(8) 0.0072(8)
C29 0.0320(10) 0.0327(10) 0.0319(10) 0.0099(8) 0.0196(8) 0.0093(8)
C30 0.0402(11) 0.0309(9) 0.0285(9) 0.0071(8) 0.0248(8) 0.0006(8)
C31 0.0417(11) 0.0333(10) 0.0227(9) 0.0150(8) 0.0156(8) 0.0069(8)
C32 0.0293(9) 0.0301(9) 0.0252(9) 0.0091(7) 0.0146(8) 0.0069(7)
P41 0.0209(2) 0.01877(19) 0.01510(19) 0.00239(16) 0.00733(17) 0.00208(16)
C42 0.0196(8) 0.0241(8) 0.0193(8) 0.0025(7) 0.0115(7) 0.0026(7)
C43 0.0261(9) 0.0402(10) 0.0249(9) 0.0122(8) 0.0097(8) -0.0025(8)
C44 0.0353(11) 0.0434(11) 0.0385(11) 0.0171(9) 0.0183(9) -0.0039(9)
C45 0.0284(10) 0.0422(11) 0.0379(11) 0.0029(9) 0.0180(9) -0.0110(9)
C46 0.0193(9) 0.0471(11) 0.0255(9) 0.0029(8) 0.0066(8) -0.0049(8)
C47 0.0209(9) 0.0335(9) 0.0240(9) 0.0076(7) 0.0095(7) 0.0041(7)
C48 0.0207(8) 0.0206(8) 0.0209(8) 0.0065(6) 0.0089(7) 0.0042(6)
C49 0.0382(11) 0.0248(9) 0.0285(9) 0.0068(8) 0.0150(8) 0.0099(8)
C50 0.0436(12) 0.0265(10) 0.0455(12) 0.0175(9) 0.0178(10) 0.0120(9)
C51 0.0311(10) 0.0409(11) 0.0349(10) 0.0243(9) 0.0121(8) 0.0088(8)
C52 0.0307(10) 0.0369(10) 0.0242(9) 0.0135(8) 0.0133(8) 0.0078(8)
C53 0.0308(9) 0.0228(8) 0.0238(8) 0.0081(7) 0.0122(7) 0.0082(7)
C54 0.0207(8) 0.0207(8) 0.0155(7) 0.0057(6) 0.0079(6) 0.0024(6)
C55 0.0259(9) 0.0217(8) 0.0216(8) 0.0093(7) 0.0113(7) 0.0026(7)
C56 0.0377(10) 0.0270(9) 0.0293(9) 0.0155(8) 0.0204(8) 0.0128(8)
C57 0.0283(10) 0.0437(11) 0.0337(10) 0.0202(9) 0.0184(8) 0.0171(8)
C58 0.0241(10) 0.0382(11) 0.0507(12) 0.0140(10) 0.0152(9) 0.0001(8)
C59 0.0264(10) 0.0230(9) 0.0423(11) 0.0061(8) 0.0137(8) -0.0011(7)
P1 0.0301(2) 0.0264(2) 0.0233(2) 0.01032(18) 0.01449(19) 0.00375(19)
F1 0.0324(6) 0.0771(9) 0.0637(8) 0.0270(7) 0.0259(6) 0.0030(6)
F2 0.0802(9) 0.0415(7) 0.0350(6) 0.0232(5) 0.0284(6) 0.0127(6)
F3 0.0575(7) 0.0333(6) 0.0341(6) 0.0073(5) 0.0246(6) 0.0124(5)
F4 0.0613(7) 0.0435(6) 0.0408(6) 0.0284(5) 0.0275(6) 0.0171(6)
F5 0.0631(8) 0.0294(6) 0.0271(5) 0.0039(5) 0.0204(5) -0.0002(5)
F6 0.0303(6) 0.0467(7) 0.0598(8) 0.0141(6) 0.0229(6) 0.0070(5)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au P41 2.2670(4) . ?
Au S1 2.3021(4) . ?
S1 C2 1.7423(15) . ?
C2 N3 1.2659(19) . ?
C2 C4 1.489(2) . ?
N3 C27 1.4053(19) . ?
C4 N5 1.3357(19) . ?
C4 N8 1.3432(19) . ?
N5 C6 1.3857(18) . ?
N5 C9 1.4494(19) . ?
C6 C7 1.337(2) . ?
C7 N8 1.3779(19) . ?
N8 C18 1.450(2) . ?
C9 C10 1.386(2) . ?
C9 C14 1.394(2) . ?
C10 C11 1.394(2) . ?
C10 C15 1.499(2) . ?
C11 C12 1.382(3) . ?
C12 C13 1.388(3) . ?
C12 C16 1.506(2) . ?
C13 C14 1.386(2) . ?
C14 C17 1.506(2) . ?
C18 C23 1.387(2) . ?
C18 C19 1.389(2) . ?
C19 C20 1.392(2) . ?
C19 C24 1.497(3) . ?
C20 C21 1.365(3) . ?
C21 C22 1.391(3) . ?
C21 C25 1.521(3) . ?
C22 C23 1.393(3) . ?
C23 C26 1.504(3) . ?
C27 C28 1.384(2) . ?
C27 C32 1.387(2) . ?
C28 C29 1.384(2) . ?
C29 C30 1.379(2) . ?
C30 C31 1.373(2) . ?
C31 C32 1.388(2) . ?
P41 C48 1.8069(16) . ?
P41 C42 1.8088(16) . ?
P41 C54 1.8147(16) . ?
C42 C43 1.385(2) . ?
C42 C47 1.394(2) . ?
C43 C44 1.383(2) . ?
C44 C45 1.377(3) . ?
C45 C46 1.374(3) . ?
C46 C47 1.390(2) . ?
C48 C49 1.386(2) . ?
C48 C53 1.393(2) . ?
C49 C50 1.385(2) . ?
C50 C51 1.373(3) . ?
C51 C52 1.380(2) . ?
C52 C53 1.383(2) . ?
C54 C59 1.386(2) . ?
C54 C55 1.388(2) . ?
C55 C56 1.386(2) . ?
C56 C57 1.374(2) . ?
C57 C58 1.379(3) . ?
C58 C59 1.384(3) . ?
P1 F1 1.5778(11) . ?
P1 F4 1.5920(11) . ?
P1 F2 1.5962(11) . ?
P1 F3 1.5969(11) . ?
P1 F5 1.6000(11) . ?
P1 F6 1.6002(11) . ?

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
P41 Au S1 167.432(14) . . ?
C2 S1 Au 112.15(5) . . ?
N3 C2 C4 111.98(13) . . ?
N3 C2 S1 134.82(12) . . ?
C4 C2 S1 113.11(11) . . ?
C2 N3 C27 127.77(13) . . ?
N5 C4 N8 107.41(13) . . ?
N5 C4 C2 128.53(14) . . ?
N8 C4 C2 124.03(14) . . ?
C4 N5 C6 109.20(13) . . ?
C4 N5 C9 125.21(12) . . ?
C6 N5 C9 125.13(13) . . ?
C7 C6 N5 106.82(14) . . ?
C6 C7 N8 107.80(14) . . ?
C4 N8 C7 108.76(13) . . ?
C4 N8 C18 125.15(13) . . ?
C7 N8 C18 126.09(13) . . ?
C10 C9 C14 123.67(16) . . ?
C10 C9 N5 118.74(14) . . ?
C14 C9 N5 117.58(14) . . ?
C9 C10 C11 116.68(16) . . ?
C9 C10 C15 122.04(15) . . ?
C11 C10 C15 121.26(16) . . ?
C12 C11 C10 122.27(17) . . ?
C11 C12 C13 118.28(17) . . ?
C11 C12 C16 121.21(19) . . ?
C13 C12 C16 120.51(19) . . ?
C14 C13 C12 122.42(18) . . ?
C13 C14 C9 116.63(17) . . ?
C13 C14 C17 121.67(17) . . ?
C9 C14 C17 121.69(16) . . ?
C23 C18 C19 123.78(16) . . ?
C23 C18 N8 118.62(15) . . ?
C19 C18 N8 117.58(15) . . ?
C18 C19 C20 116.80(18) . . ?
C18 C19 C24 121.40(16) . . ?
C20 C19 C24 121.76(17) . . ?
C21 C20 C19 121.87(19) . . ?
C20 C21 C22 119.43(18) . . ?
C20 C21 C25 120.8(2) . . ?
C22 C21 C25 119.7(2) . . ?
C21 C22 C23 121.49(19) . . ?
C18 C23 C22 116.58(18) . . ?
C18 C23 C26 121.77(16) . . ?
C22 C23 C26 121.65(18) . . ?
C28 C27 C32 119.38(15) . . ?
C28 C27 N3 117.40(15) . . ?
C32 C27 N3 122.39(15) . . ?
C29 C28 C27 120.17(16) . . ?
C30 C29 C28 120.43(17) . . ?
C31 C30 C29 119.50(16) . . ?
C30 C31 C32 120.68(17) . . ?
C27 C32 C31 119.80(17) . . ?
C48 P41 C42 107.05(7) . . ?
C48 P41 C54 106.25(7) . . ?
C42 P41 C54 105.96(7) . . ?
C48 P41 Au 113.80(5) . . ?
C42 P41 Au 110.87(5) . . ?
C54 P41 Au 112.42(5) . . ?
C43 C42 C47 119.48(15) . . ?
C43 C42 P41 117.73(12) . . ?
C47 C42 P41 122.79(13) . . ?
C44 C43 C42 120.68(16) . . ?
C45 C44 C43 119.65(18) . . ?
C46 C45 C44 120.35(17) . . ?
C45 C46 C47 120.55(16) . . ?
C46 C47 C42 119.28(17) . . ?
C49 C48 C53 119.03(15) . . ?
C49 C48 P41 119.70(12) . . ?
C53 C48 P41 121.27(12) . . ?
C50 C49 C48 120.45(16) . . ?
C51 C50 C49 120.09(17) . . ?
C50 C51 C52 120.10(17) . . ?
C51 C52 C53 120.24(16) . . ?
C52 C53 C48 120.08(16) . . ?
C59 C54 C55 119.14(15) . . ?
C59 C54 P41 116.43(12) . . ?
C55 C54 P41 124.41(12) . . ?
C56 C55 C54 119.92(15) . . ?
C57 C56 C55 120.60(16) . . ?
C56 C57 C58 119.73(17) . . ?
C57 C58 C59 120.12(17) . . ?
C58 C59 C54 120.46(17) . . ?
F1 P1 F4 90.91(7) . . ?
F1 P1 F2 90.52(7) . . ?
F4 P1 F2 178.50(7) . . ?
F1 P1 F3 90.80(7) . . ?
F4 P1 F3 90.16(6) . . ?
F2 P1 F3 90.28(6) . . ?
F1 P1 F5 90.39(6) . . ?
F4 P1 F5 89.71(6) . . ?
F2 P1 F5 89.81(6) . . ?
F3 P1 F5 178.80(6) . . ?
F1 P1 F6 179.70(8) . . ?
F4 P1 F6 89.17(6) . . ?
F2 P1 F6 89.39(7) . . ?
F3 P1 F6 89.49(6) . . ?
F5 P1 F6 89.31(6) . . ?

_diffrn_measured_fraction_theta_max 0.887
_diffrn_reflns_theta_full        31.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.073

#===END

data_3
_database_code_depnum_ccdc_archive 'CCDC 773284'
#TrackingRef 'Inorg Chem 04-10.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H62 Au N3 P S, F6 P'
_chemical_formula_sum            'C46 H62 Au F6 N3 P2 S'
_chemical_formula_weight         1061.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.9296(2)
_cell_length_b                   13.9751(3)
_cell_length_c                   17.0449(3)
_cell_angle_alpha                105.2760(19)
_cell_angle_beta                 103.2896(18)
_cell_angle_gamma                101.5936(18)
_cell_volume                     2347.48(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    173
_cell_measurement_reflns_used    26312
_cell_measurement_theta_min      2.8142
_cell_measurement_theta_max      72.3729

_exptl_crystal_description       blocks
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1076
_exptl_absorpt_coefficient_mu    7.439
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.279
_exptl_absorpt_correction_T_max  0.636
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
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      173
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OD Xcalibur PX Ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 8.2556
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35425
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.82
_diffrn_reflns_theta_max         72.52
_reflns_number_total             9279
_reflns_number_gt                8743
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+2.0405P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00146(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         9279
_refine_ls_number_parameters     539
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0242
_refine_ls_wR_factor_ref         0.0602
_refine_ls_wR_factor_gt          0.0593
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au 0.443387(9) 0.418905(7) 0.312589(6) 0.02679(5) Uani 1 1 d . . .
S1 S 0.37772(6) 0.24916(5) 0.30750(4) 0.03128(13) Uani 1 1 d . . .
C2 C 0.4105(2) 0.17271(18) 0.21998(15) 0.0244(5) Uani 1 1 d . . .
N3 N 0.5041(2) 0.18351(16) 0.18757(14) 0.0287(4) Uani 1 1 d . . .
C4 C 0.3077(2) 0.07186(19) 0.17657(16) 0.0258(5) Uani 1 1 d . . .
N5 N 0.1845(2) 0.05706(17) 0.13044(14) 0.0299(4) Uani 1 1 d . . .
C6 C 0.1221(3) -0.0477(2) 0.10168(19) 0.0386(6) Uani 1 1 d . . .
H6A H 0.0340 -0.0800 0.0670 0.046 Uiso 1 1 calc R . .
C7 C 0.2080(3) -0.0954(2) 0.13147(19) 0.0381(6) Uani 1 1 d . . .
H7A H 0.1923 -0.1674 0.1225 0.046 Uiso 1 1 calc R . .
N8 N 0.3243(2) -0.01956(16) 0.17793(14) 0.0284(4) Uani 1 1 d . . .
C9 C 0.1274(2) 0.1379(2) 0.11503(16) 0.0291(5) Uani 1 1 d . . .
C10 C 0.0344(3) 0.1617(2) 0.15547(17) 0.0346(6) Uani 1 1 d . . .
C11 C -0.0158(3) 0.2420(3) 0.14218(19) 0.0413(7) Uani 1 1 d . . .
H11A H -0.0803 0.2589 0.1681 0.050 Uiso 1 1 calc R . .
C12 C 0.0254(3) 0.2982(2) 0.09218(19) 0.0393(6) Uani 1 1 d . . .
C13 C 0.1163(3) 0.2708(2) 0.05193(18) 0.0350(6) Uani 1 1 d . . .
H13A H 0.1435 0.3080 0.0167 0.042 Uiso 1 1 calc R . .
C14 C 0.1685(2) 0.1898(2) 0.06194(16) 0.0301(5) Uani 1 1 d . . .
C15 C -0.0089(3) 0.1037(3) 0.2120(2) 0.0480(8) Uani 1 1 d . . .
H15A H -0.0647 0.1374 0.2405 0.072 Uiso 1 1 calc R . .
H15B H 0.0681 0.1036 0.2549 0.072 Uiso 1 1 calc R . .
H15C H -0.0582 0.0324 0.1773 0.072 Uiso 1 1 calc R . .
C16 C -0.0286(4) 0.3860(3) 0.0807(2) 0.0539(8) Uani 1 1 d . . .
H16A H -0.1245 0.3624 0.0622 0.081 Uiso 1 1 calc R . .
H16B H 0.0015 0.4100 0.0375 0.081 Uiso 1 1 calc R . .
H16C H 0.0018 0.4427 0.1349 0.081 Uiso 1 1 calc R . .
C17 C 0.2604(3) 0.1585(3) 0.01308(19) 0.0390(6) Uani 1 1 d . . .
H17A H 0.3500 0.1825 0.0517 0.059 Uiso 1 1 calc R . .
H17B H 0.2560 0.1895 -0.0324 0.059 Uiso 1 1 calc R . .
H17C H 0.2351 0.0831 -0.0119 0.059 Uiso 1 1 calc R . .
C18 C 0.4473(3) -0.03425(19) 0.21906(17) 0.0292(5) Uani 1 1 d . . .
C19 C 0.5309(3) -0.0553(2) 0.17049(18) 0.0352(6) Uani 1 1 d . . .
C20 C 0.6540(3) -0.0585(2) 0.2122(2) 0.0393(6) Uani 1 1 d . . .
H20A H 0.7123 -0.0737 0.1802 0.047 Uiso 1 1 calc R . .
C21 C 0.6946(3) -0.0401(2) 0.2995(2) 0.0366(6) Uani 1 1 d . . .
C22 C 0.6057(3) -0.0235(2) 0.34467(18) 0.0348(6) Uani 1 1 d . . .
H22A H 0.6315 -0.0141 0.4040 0.042 Uiso 1 1 calc R . .
C23 C 0.4803(3) -0.02005(19) 0.30633(17) 0.0305(5) Uani 1 1 d . . .
C24 C 0.4890(4) -0.0723(3) 0.0765(2) 0.0530(8) Uani 1 1 d . . .
H24A H 0.5616 -0.0822 0.0535 0.080 Uiso 1 1 calc R . .
H24B H 0.4642 -0.0120 0.0664 0.080 Uiso 1 1 calc R . .
H24C H 0.4140 -0.1338 0.0481 0.080 Uiso 1 1 calc R . .
C25 C 0.8327(3) -0.0371(3) 0.3434(2) 0.0475(7) Uani 1 1 d . . .
H25A H 0.8427 -0.1072 0.3282 0.071 Uiso 1 1 calc R . .
H25B H 0.8506 -0.0093 0.4053 0.071 Uiso 1 1 calc R . .
H25C H 0.8945 0.0070 0.3253 0.071 Uiso 1 1 calc R . .
C26 C 0.3860(3) -0.0004(2) 0.35672(19) 0.0390(6) Uani 1 1 d . . .
H26A H 0.4244 0.0020 0.4154 0.058 Uiso 1 1 calc R . .
H26B H 0.3040 -0.0561 0.3305 0.058 Uiso 1 1 calc R . .
H26C H 0.3681 0.0656 0.3571 0.058 Uiso 1 1 calc R . .
C27 C 0.6155(2) 0.2714(2) 0.22497(17) 0.0285(5) Uani 1 1 d . . .
C28 C 0.7117(3) 0.2778(3) 0.29641(19) 0.0402(6) Uani 1 1 d . . .
H28A H 0.7001 0.2268 0.3236 0.048 Uiso 1 1 calc R . .
C29 C 0.8256(3) 0.3592(3) 0.3282(2) 0.0483(8) Uani 1 1 d . . .
H29A H 0.8920 0.3635 0.3770 0.058 Uiso 1 1 calc R . .
C30 C 0.8430(3) 0.4340(2) 0.2893(2) 0.0438(7) Uani 1 1 d . . .
H30A H 0.9205 0.4900 0.3118 0.053 Uiso 1 1 calc R . .
C31 C 0.7474(3) 0.4269(2) 0.2177(2) 0.0432(7) Uani 1 1 d . . .
H31A H 0.7591 0.4779 0.1906 0.052 Uiso 1 1 calc R . .
C32 C 0.6335(3) 0.3450(2) 0.1850(2) 0.0371(6) Uani 1 1 d . . .
H32A H 0.5682 0.3398 0.1352 0.044 Uiso 1 1 calc R . .
P41 P 0.49049(6) 0.59231(4) 0.33813(4) 0.02406(12) Uani 1 1 d . . .
C42 C 0.3951(2) 0.64756(19) 0.40589(17) 0.0276(5) Uani 1 1 d . . .
H42A H 0.4487 0.6629 0.4661 0.033 Uiso 1 1 calc R . .
C43 C 0.3706(3) 0.7506(2) 0.39919(19) 0.0320(5) Uani 1 1 d . . .
H43A H 0.4545 0.8005 0.4073 0.038 Uiso 1 1 calc R . .
H43B H 0.3118 0.7389 0.3419 0.038 Uiso 1 1 calc R . .
C44 C 0.3083(3) 0.7948(2) 0.4672(2) 0.0387(6) Uani 1 1 d . . .
H44A H 0.3705 0.8115 0.5245 0.046 Uiso 1 1 calc R . .
H44B H 0.2903 0.8596 0.4613 0.046 Uiso 1 1 calc R . .
C45 C 0.1813(3) 0.7191(2) 0.4595(2) 0.0377(6) Uani 1 1 d . . .
H45A H 0.1150 0.7094 0.4055 0.045 Uiso 1 1 calc R . .
H45B H 0.1477 0.7478 0.5072 0.045 Uiso 1 1 calc R . .
C46 C 0.2021(3) 0.6149(2) 0.4613(2) 0.0370(6) Uani 1 1 d . . .
H46A H 0.1167 0.5658 0.4515 0.044 Uiso 1 1 calc R . .
H46B H 0.2592 0.6231 0.5182 0.044 Uiso 1 1 calc R . .
C47 C 0.2642(3) 0.5708(2) 0.39363(18) 0.0327(5) Uani 1 1 d . . .
H47A H 0.2042 0.5571 0.3362 0.039 Uiso 1 1 calc R . .
H47B H 0.2794 0.5046 0.3980 0.039 Uiso 1 1 calc R . .
C48 C 0.4600(3) 0.6328(2) 0.24290(17) 0.0296(5) Uani 1 1 d . . .
H48A H 0.4711 0.7090 0.2618 0.035 Uiso 1 1 calc R . .
C49 C 0.3189(3) 0.5786(3) 0.18559(19) 0.0416(7) Uani 1 1 d . . .
H49A H 0.3040 0.5029 0.1698 0.050 Uiso 1 1 calc R . .
H49B H 0.2573 0.5976 0.2174 0.050 Uiso 1 1 calc R . .
C50 C 0.2918(3) 0.6090(4) 0.1047(2) 0.0553(9) Uani 1 1 d . . .
H50A H 0.2018 0.5701 0.0677 0.066 Uiso 1 1 calc R . .
H50B H 0.2974 0.6835 0.1204 0.066 Uiso 1 1 calc R . .
C51 C 0.3882(3) 0.5873(3) 0.0556(2) 0.0509(8) Uani 1 1 d . . .
H51A H 0.3710 0.6116 0.0057 0.061 Uiso 1 1 calc R . .
H51B H 0.3767 0.5119 0.0346 0.061 Uiso 1 1 calc R . .
C52 C 0.5282(3) 0.6420(3) 0.1127(2) 0.0440(7) Uani 1 1 d . . .
H52A H 0.5901 0.6244 0.0808 0.053 Uiso 1 1 calc R . .
H52B H 0.5418 0.7176 0.1291 0.053 Uiso 1 1 calc R . .
C53 C 0.5568(3) 0.6111(3) 0.19290(18) 0.0375(6) Uani 1 1 d . . .
H53A H 0.6470 0.6500 0.2296 0.045 Uiso 1 1 calc R . .
H53B H 0.5513 0.5366 0.1768 0.045 Uiso 1 1 calc R . .
C54 C 0.6644(2) 0.65126(19) 0.40001(16) 0.0267(5) Uani 1 1 d . . .
H54A H 0.7163 0.6319 0.3601 0.032 Uiso 1 1 calc R . .
C55 C 0.7020(3) 0.6046(2) 0.4710(2) 0.0398(6) Uani 1 1 d . . .
H55A H 0.6510 0.6205 0.5113 0.048 Uiso 1 1 calc R . .
H55B H 0.6800 0.5286 0.4458 0.048 Uiso 1 1 calc R . .
C56 C 0.8479(3) 0.6474(2) 0.5189(2) 0.0411(7) Uani 1 1 d . . .
H56A H 0.8683 0.6194 0.5665 0.049 Uiso 1 1 calc R . .
H56B H 0.8987 0.6246 0.4800 0.049 Uiso 1 1 calc R . .
C57 C 0.8887(3) 0.7645(3) 0.55391(19) 0.0404(6) Uani 1 1 d . . .
H57A H 0.8450 0.7873 0.5975 0.048 Uiso 1 1 calc R . .
H57B H 0.9844 0.7898 0.5818 0.048 Uiso 1 1 calc R . .
C58 C 0.8527(3) 0.8107(2) 0.4836(2) 0.0413(7) Uani 1 1 d . . .
H58A H 0.9032 0.7937 0.4431 0.050 Uiso 1 1 calc R . .
H58B H 0.8762 0.8868 0.5085 0.050 Uiso 1 1 calc R . .
C59 C 0.7056(3) 0.7691(2) 0.4357(2) 0.0363(6) Uani 1 1 d . . .
H59A H 0.6553 0.7919 0.4750 0.044 Uiso 1 1 calc R . .
H59B H 0.6855 0.7976 0.3884 0.044 Uiso 1 1 calc R . .
P1 P 0.96679(7) 0.71203(6) 0.20177(5) 0.03422(15) Uani 1 1 d . . .
F1 F 1.0227(2) 0.62695(16) 0.23354(14) 0.0564(5) Uani 1 1 d . . .
F2 F 1.0412(2) 0.69872(17) 0.13073(14) 0.0588(5) Uani 1 1 d . . .
F3 F 1.0911(2) 0.79972(17) 0.26777(15) 0.0628(6) Uani 1 1 d . . .
F4 F 0.8918(2) 0.72367(19) 0.27180(15) 0.0630(6) Uani 1 1 d . . .
F5 F 0.8432(2) 0.62332(17) 0.13507(14) 0.0589(5) Uani 1 1 d . . .
F6 F 0.9129(3) 0.79718(18) 0.16968(15) 0.0658(6) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Au 0.02484(6) 0.02044(6) 0.03150(7) 0.00579(4) 0.00569(4) 0.00521(4)
S1 0.0361(3) 0.0199(3) 0.0349(3) 0.0051(2) 0.0146(3) 0.0018(2)
C2 0.0246(11) 0.0196(11) 0.0265(11) 0.0079(9) 0.0031(9) 0.0055(9)
N3 0.0267(10) 0.0243(10) 0.0324(11) 0.0084(9) 0.0068(9) 0.0043(8)
C4 0.0254(11) 0.0234(11) 0.0260(11) 0.0074(9) 0.0061(9) 0.0041(9)
N5 0.0261(10) 0.0257(10) 0.0306(11) 0.0062(9) 0.0034(8) 0.0015(8)
C6 0.0329(14) 0.0280(13) 0.0400(15) 0.0056(11) 0.0008(11) -0.0044(11)
C7 0.0363(14) 0.0250(13) 0.0424(15) 0.0071(11) 0.0056(12) -0.0024(11)
N8 0.0303(11) 0.0219(10) 0.0288(10) 0.0067(8) 0.0059(9) 0.0032(8)
C9 0.0242(11) 0.0304(13) 0.0259(12) 0.0053(10) 0.0009(9) 0.0055(10)
C10 0.0263(12) 0.0440(15) 0.0272(12) 0.0071(11) 0.0051(10) 0.0059(11)
C11 0.0339(14) 0.0515(18) 0.0362(15) 0.0072(13) 0.0091(12) 0.0178(13)
C12 0.0354(14) 0.0408(16) 0.0328(14) 0.0039(12) -0.0002(11) 0.0140(12)
C13 0.0325(13) 0.0362(14) 0.0309(13) 0.0094(11) 0.0019(11) 0.0084(11)
C14 0.0251(12) 0.0326(13) 0.0268(12) 0.0056(10) 0.0032(10) 0.0061(10)
C15 0.0406(16) 0.063(2) 0.0414(16) 0.0198(15) 0.0162(13) 0.0095(15)
C16 0.058(2) 0.055(2) 0.0517(19) 0.0146(16) 0.0112(16) 0.0330(17)
C17 0.0346(14) 0.0516(17) 0.0344(14) 0.0151(13) 0.0121(12) 0.0161(13)
C18 0.0317(13) 0.0217(11) 0.0331(13) 0.0102(10) 0.0079(10) 0.0052(10)
C19 0.0435(15) 0.0314(13) 0.0351(14) 0.0127(11) 0.0146(12) 0.0143(12)
C20 0.0387(15) 0.0369(15) 0.0492(17) 0.0176(13) 0.0185(13) 0.0143(12)
C21 0.0373(14) 0.0266(13) 0.0468(16) 0.0161(12) 0.0097(12) 0.0088(11)
C22 0.0427(15) 0.0257(12) 0.0338(14) 0.0111(11) 0.0074(12) 0.0074(11)
C23 0.0377(13) 0.0208(11) 0.0335(13) 0.0103(10) 0.0115(11) 0.0063(10)
C24 0.062(2) 0.071(2) 0.0376(17) 0.0204(16) 0.0218(15) 0.0318(19)
C25 0.0358(15) 0.0481(18) 0.058(2) 0.0239(16) 0.0069(14) 0.0097(13)
C26 0.0463(16) 0.0395(15) 0.0358(14) 0.0158(12) 0.0168(13) 0.0121(13)
C27 0.0255(12) 0.0266(12) 0.0318(13) 0.0054(10) 0.0117(10) 0.0053(10)
C28 0.0316(14) 0.0494(17) 0.0367(15) 0.0196(13) 0.0062(11) 0.0024(12)
C29 0.0305(14) 0.065(2) 0.0382(16) 0.0154(15) 0.0038(12) -0.0020(14)
C30 0.0319(14) 0.0396(16) 0.0493(17) 0.0026(13) 0.0168(13) -0.0024(12)
C31 0.0353(15) 0.0346(15) 0.064(2) 0.0196(14) 0.0203(14) 0.0074(12)
C32 0.0305(13) 0.0316(14) 0.0491(16) 0.0177(12) 0.0080(12) 0.0070(11)
P41 0.0227(3) 0.0200(3) 0.0279(3) 0.0072(2) 0.0054(2) 0.0057(2)
C42 0.0258(12) 0.0258(12) 0.0307(12) 0.0087(10) 0.0079(10) 0.0071(10)
C43 0.0338(13) 0.0251(12) 0.0418(15) 0.0119(11) 0.0152(11) 0.0123(10)
C44 0.0438(16) 0.0332(14) 0.0429(16) 0.0097(12) 0.0185(13) 0.0159(12)
C45 0.0380(14) 0.0420(15) 0.0399(15) 0.0140(12) 0.0186(12) 0.0173(12)
C46 0.0365(14) 0.0384(15) 0.0428(15) 0.0157(12) 0.0201(12) 0.0123(12)
C47 0.0316(13) 0.0288(13) 0.0399(14) 0.0124(11) 0.0151(11) 0.0066(11)
C48 0.0292(12) 0.0301(13) 0.0310(12) 0.0104(10) 0.0102(10) 0.0100(10)
C49 0.0278(13) 0.063(2) 0.0352(15) 0.0199(14) 0.0060(11) 0.0129(13)
C50 0.0413(17) 0.094(3) 0.0395(17) 0.0326(18) 0.0096(14) 0.0268(18)
C51 0.0499(18) 0.073(2) 0.0319(15) 0.0181(15) 0.0112(13) 0.0211(17)
C52 0.0441(16) 0.0577(19) 0.0371(15) 0.0189(14) 0.0183(13) 0.0172(15)
C53 0.0308(13) 0.0494(16) 0.0360(14) 0.0154(13) 0.0121(11) 0.0145(12)
C54 0.0230(11) 0.0261(12) 0.0294(12) 0.0086(10) 0.0061(9) 0.0064(9)
C55 0.0303(13) 0.0386(15) 0.0489(17) 0.0249(13) 0.0013(12) 0.0037(11)
C56 0.0283(13) 0.0436(16) 0.0461(16) 0.0223(14) -0.0019(12) 0.0034(12)
C57 0.0287(13) 0.0500(17) 0.0325(14) 0.0090(13) 0.0025(11) 0.0031(12)
C58 0.0333(14) 0.0337(14) 0.0476(17) 0.0132(13) 0.0023(12) 0.0003(12)
C59 0.0304(13) 0.0259(13) 0.0451(16) 0.0113(12) 0.0011(11) 0.0036(10)
P1 0.0295(3) 0.0355(3) 0.0374(4) 0.0145(3) 0.0092(3) 0.0059(3)
F1 0.0610(12) 0.0508(11) 0.0618(12) 0.0260(10) 0.0124(10) 0.0216(10)
F2 0.0597(12) 0.0606(12) 0.0626(13) 0.0215(10) 0.0347(10) 0.0096(10)
F3 0.0517(12) 0.0506(12) 0.0607(13) 0.0116(10) -0.0036(10) -0.0085(9)
F4 0.0629(13) 0.0754(15) 0.0592(12) 0.0204(11) 0.0348(11) 0.0204(11)
F5 0.0414(10) 0.0604(12) 0.0557(12) 0.0129(10) 0.0024(9) -0.0054(9)
F6 0.0814(16) 0.0597(13) 0.0659(14) 0.0305(11) 0.0148(12) 0.0354(12)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au P41 2.2731(6) . ?
Au S1 2.3084(6) . ?
S1 C2 1.748(3) . ?
C2 N3 1.271(3) . ?
C2 C4 1.493(3) . ?
N3 C27 1.424(3) . ?
C4 N8 1.331(3) . ?
C4 N5 1.338(3) . ?
N5 C6 1.384(4) . ?
N5 C9 1.448(4) . ?
C6 C7 1.340(5) . ?
C7 N8 1.385(3) . ?
N8 C18 1.447(3) . ?
C9 C14 1.396(4) . ?
C9 C10 1.399(4) . ?
C10 C11 1.392(5) . ?
C10 C15 1.508(4) . ?
C11 C12 1.391(5) . ?
C12 C13 1.390(4) . ?
C12 C16 1.501(4) . ?
C13 C14 1.397(4) . ?
C14 C17 1.504(4) . ?
C18 C19 1.391(4) . ?
C18 C23 1.397(4) . ?
C19 C20 1.386(4) . ?
C19 C24 1.501(4) . ?
C20 C21 1.387(5) . ?
C21 C22 1.390(4) . ?
C21 C25 1.509(4) . ?
C22 C23 1.393(4) . ?
C23 C26 1.507(4) . ?
C27 C32 1.382(4) . ?
C27 C28 1.383(4) . ?
C28 C29 1.391(4) . ?
C29 C30 1.382(5) . ?
C30 C31 1.378(5) . ?
C31 C32 1.393(4) . ?
P41 C48 1.838(3) . ?
P41 C54 1.843(3) . ?
P41 C42 1.850(3) . ?
C42 C47 1.539(4) . ?
C42 C43 1.544(4) . ?
C43 C44 1.531(4) . ?
C44 C45 1.521(4) . ?
C45 C46 1.524(4) . ?
C46 C47 1.525(4) . ?
C48 C53 1.531(4) . ?
C48 C49 1.535(4) . ?
C49 C50 1.530(4) . ?
C50 C51 1.517(5) . ?
C51 C52 1.526(5) . ?
C52 C53 1.523(4) . ?
C54 C59 1.527(4) . ?
C54 C55 1.533(4) . ?
C55 C56 1.526(4) . ?
C56 C57 1.517(5) . ?
C57 C58 1.517(4) . ?
C58 C59 1.536(4) . ?
P1 F3 1.586(2) . ?
P1 F4 1.589(2) . ?
P1 F5 1.591(2) . ?
P1 F6 1.593(2) . ?
P1 F2 1.599(2) . ?
P1 F1 1.600(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P41 Au S1 169.04(2) . . ?
C2 S1 Au 107.71(8) . . ?
N3 C2 C4 114.1(2) . . ?
N3 C2 S1 133.8(2) . . ?
C4 C2 S1 112.08(17) . . ?
C2 N3 C27 121.6(2) . . ?
N8 C4 N5 108.3(2) . . ?
N8 C4 C2 125.0(2) . . ?
N5 C4 C2 126.7(2) . . ?
C4 N5 C6 108.2(2) . . ?
C4 N5 C9 125.3(2) . . ?
C6 N5 C9 126.6(2) . . ?
C7 C6 N5 107.7(2) . . ?
C6 C7 N8 106.9(2) . . ?
C4 N8 C7 108.9(2) . . ?
C4 N8 C18 124.0(2) . . ?
C7 N8 C18 127.1(2) . . ?
C14 C9 C10 122.7(3) . . ?
C14 C9 N5 119.1(2) . . ?
C10 C9 N5 118.2(2) . . ?
C11 C10 C9 117.3(3) . . ?
C11 C10 C15 121.2(3) . . ?
C9 C10 C15 121.6(3) . . ?
C12 C11 C10 122.1(3) . . ?
C13 C12 C11 118.7(3) . . ?
C13 C12 C16 120.5(3) . . ?
C11 C12 C16 120.7(3) . . ?
C12 C13 C14 121.6(3) . . ?
C9 C14 C13 117.5(2) . . ?
C9 C14 C17 122.5(3) . . ?
C13 C14 C17 119.9(3) . . ?
C19 C18 C23 123.1(3) . . ?
C19 C18 N8 117.9(2) . . ?
C23 C18 N8 118.8(2) . . ?
C20 C19 C18 117.6(3) . . ?
C20 C19 C24 121.6(3) . . ?
C18 C19 C24 120.8(3) . . ?
C19 C20 C21 121.9(3) . . ?
C20 C21 C22 118.3(3) . . ?
C20 C21 C25 120.2(3) . . ?
C22 C21 C25 121.5(3) . . ?
C21 C22 C23 122.5(3) . . ?
C22 C23 C18 116.5(2) . . ?
C22 C23 C26 121.7(3) . . ?
C18 C23 C26 121.8(3) . . ?
C32 C27 C28 120.0(3) . . ?
C32 C27 N3 119.8(2) . . ?
C28 C27 N3 119.8(2) . . ?
C27 C28 C29 119.5(3) . . ?
C30 C29 C28 120.6(3) . . ?
C31 C30 C29 119.6(3) . . ?
C30 C31 C32 120.2(3) . . ?
C27 C32 C31 120.0(3) . . ?
C48 P41 C54 108.14(12) . . ?
C48 P41 C42 108.21(12) . . ?
C54 P41 C42 106.48(12) . . ?
C48 P41 Au 115.44(9) . . ?
C54 P41 Au 108.66(8) . . ?
C42 P41 Au 109.54(8) . . ?
C47 C42 C43 109.3(2) . . ?
C47 C42 P41 113.11(18) . . ?
C43 C42 P41 115.52(18) . . ?
C44 C43 C42 109.8(2) . . ?
C45 C44 C43 111.7(2) . . ?
C44 C45 C46 111.2(2) . . ?
C45 C46 C47 111.8(2) . . ?
C46 C47 C42 110.1(2) . . ?
C53 C48 C49 110.3(2) . . ?
C53 C48 P41 111.79(19) . . ?
C49 C48 P41 110.03(19) . . ?
C50 C49 C48 111.1(3) . . ?
C51 C50 C49 111.9(3) . . ?
C50 C51 C52 110.3(3) . . ?
C53 C52 C51 111.4(3) . . ?
C52 C53 C48 111.4(2) . . ?
C59 C54 C55 110.8(2) . . ?
C59 C54 P41 114.93(18) . . ?
C55 C54 P41 110.54(17) . . ?
C56 C55 C54 111.1(2) . . ?
C57 C56 C55 111.5(3) . . ?
C58 C57 C56 111.1(2) . . ?
C57 C58 C59 111.0(2) . . ?
C54 C59 C58 110.9(2) . . ?
F3 P1 F4 90.18(13) . . ?
F3 P1 F5 179.32(15) . . ?
F4 P1 F5 90.38(13) . . ?
F3 P1 F6 89.76(13) . . ?
F4 P1 F6 91.22(13) . . ?
F5 P1 F6 90.63(13) . . ?
F3 P1 F2 90.48(13) . . ?
F4 P1 F2 179.24(14) . . ?
F5 P1 F2 88.96(12) . . ?
F6 P1 F2 89.17(13) . . ?
F3 P1 F1 89.85(12) . . ?
F4 P1 F1 89.51(13) . . ?
F5 P1 F1 89.76(12) . . ?
F6 P1 F1 179.17(14) . . ?
F2 P1 F1 90.10(12) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        72.52
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.075

#===END


data_13
_database_code_depnum_ccdc_archive 'CCDC 784174'
#TrackingRef 'Inorg Chem 04-10.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C58 H58 Ag2 Au F6 N6 O6 S4, C F3 O3 S, C H2 Cl2'
_chemical_formula_sum            'C60 H60 Ag2 Au Cl2 F9 N6 O9 S5'
_chemical_formula_weight         1824.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2/c

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

_cell_length_a                   10.31542(15)
_cell_length_b                   16.59529(19)
_cell_length_c                   20.2361(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.4511(14)
_cell_angle_gamma                90.00
_cell_volume                     3382.69(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    173
_cell_measurement_reflns_used    9632
_cell_measurement_theta_min      2.2340
_cell_measurement_theta_max      72.3410

_exptl_crystal_description       plates
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1804
_exptl_absorpt_coefficient_mu    11.489
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.123
_exptl_absorpt_correction_T_max  0.728
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
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      173
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OD Xcalibur PX Ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 8.2556
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14888
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.66
_diffrn_reflns_theta_max         72.49
_reflns_number_total             6557
_reflns_number_gt                5989
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0983P)^2^+6.8044P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6557
_refine_ls_number_parameters     513
_refine_ls_number_restraints     265
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_ref         0.1531
_refine_ls_wR_factor_gt          0.1501
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.147
_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
Au1 Au 0.5000 0.237808(18) 0.7500 0.03519(13) Uani 1 2 d S . .
Ag1 Ag 0.42704(19) 0.09613(8) 0.66576(10) 0.0591(4) Uani 0.770(6) 1 d PU . 1
Ag1' Ag 0.3846(7) 0.0887(2) 0.6812(2) 0.0525(10) Uani 0.230(6) 1 d PU . 2
S1 S 0.30493(13) 0.23043(8) 0.66889(7) 0.0371(3) Uani 1 1 d . . .
C2 C 0.3365(5) 0.2755(3) 0.5955(3) 0.0350(11) Uani 1 1 d . . .
N3 N 0.4359(5) 0.3128(3) 0.5821(2) 0.0409(10) Uani 1 1 d . . .
C4 C 0.2202(5) 0.2749(3) 0.5367(3) 0.0323(10) Uani 1 1 d . . .
N5 N 0.1540(5) 0.2099(3) 0.5078(2) 0.0391(10) Uani 1 1 d . . .
C6 C 0.0622(7) 0.2344(4) 0.4498(3) 0.0481(15) Uani 1 1 d . . .
H6A H 0.0036 0.2008 0.4190 0.058 Uiso 1 1 calc R . .
C7 C 0.0732(6) 0.3142(4) 0.4464(3) 0.0468(13) Uani 1 1 d . . .
H7A H 0.0226 0.3481 0.4126 0.056 Uiso 1 1 calc R . .
N8 N 0.1705(5) 0.3392(3) 0.5004(2) 0.0354(9) Uani 1 1 d . . .
C9 C 0.1802(6) 0.1269(3) 0.5288(3) 0.0424(12) Uani 1 1 d . . .
C10 C 0.2918(8) 0.0909(4) 0.5135(5) 0.064(2) Uani 1 1 d . . .
C11 C 0.3180(9) 0.0132(5) 0.5383(7) 0.085(3) Uani 1 1 d . . .
H11A H 0.3948 -0.0133 0.5303 0.101 Uiso 1 1 calc R . .
C12 C 0.2392(9) -0.0268(4) 0.5733(5) 0.076(3) Uani 1 1 d . . .
C13 C 0.1296(8) 0.0115(4) 0.5864(4) 0.064(2) Uani 1 1 d . . .
H13A H 0.0750 -0.0162 0.6112 0.076 Uiso 1 1 calc R . .
C14 C 0.0958(7) 0.0901(4) 0.5642(3) 0.0484(14) Uani 1 1 d . . .
C15 C 0.3789(12) 0.1340(6) 0.4731(7) 0.103(4) Uani 1 1 d . . .
H15A H 0.4523 0.1607 0.5042 0.154 Uiso 1 1 calc R . .
H15B H 0.3260 0.1743 0.4436 0.154 Uiso 1 1 calc R . .
H15C H 0.4145 0.0948 0.4455 0.154 Uiso 1 1 calc R . .
C16 C 0.2733(12) -0.1120(5) 0.6021(8) 0.120(5) Uani 1 1 d . . .
H16A H 0.3019 -0.1455 0.5680 0.179 Uiso 1 1 calc R . .
H16B H 0.1947 -0.1361 0.6140 0.179 Uiso 1 1 calc R . .
H16C H 0.3451 -0.1087 0.6425 0.179 Uiso 1 1 calc R . .
C17 C -0.0198(8) 0.1315(5) 0.5821(5) 0.069(2) Uani 1 1 d . . .
H17A H 0.0101 0.1630 0.6236 0.103 Uiso 1 1 calc R . .
H17B H -0.0849 0.0913 0.5894 0.103 Uiso 1 1 calc R . .
H17C H -0.0608 0.1676 0.5451 0.103 Uiso 1 1 calc R . .
C18 C 0.2072(5) 0.4228(3) 0.5158(3) 0.0370(11) Uani 1 1 d . . .
C19 C 0.1580(6) 0.4603(4) 0.5664(3) 0.0401(12) Uani 1 1 d . . .
C20 C 0.1950(6) 0.5398(4) 0.5803(3) 0.0454(13) Uani 1 1 d . . .
H20A H 0.1657 0.5668 0.6158 0.055 Uiso 1 1 calc R . .
C21 C 0.2741(7) 0.5813(4) 0.5437(4) 0.0483(14) Uani 1 1 d . . .
C22 C 0.3190(7) 0.5409(4) 0.4932(3) 0.0468(13) Uani 1 1 d . . .
H22A H 0.3720 0.5690 0.4679 0.056 Uiso 1 1 calc R . .
C23 C 0.2890(6) 0.4603(4) 0.4785(3) 0.0399(12) Uani 1 1 d . . .
C24 C 0.0655(7) 0.4186(4) 0.6038(4) 0.0520(15) Uani 1 1 d . . .
H24A H 0.1142 0.3769 0.6333 0.078 Uiso 1 1 calc R . .
H24B H -0.0076 0.3938 0.5711 0.078 Uiso 1 1 calc R . .
H24C H 0.0297 0.4581 0.6311 0.078 Uiso 1 1 calc R . .
C25 C 0.3077(9) 0.6691(4) 0.5578(5) 0.067(2) Uani 1 1 d . . .
H25A H 0.3987 0.6793 0.5529 0.101 Uiso 1 1 calc R . .
H25B H 0.3001 0.6823 0.6040 0.101 Uiso 1 1 calc R . .
H25C H 0.2461 0.7027 0.5256 0.101 Uiso 1 1 calc R . .
C26 C 0.3400(7) 0.4163(4) 0.4243(3) 0.0492(14) Uani 1 1 d . . .
H26A H 0.2676 0.4092 0.3845 0.074 Uiso 1 1 calc R . .
H26B H 0.3741 0.3634 0.4413 0.074 Uiso 1 1 calc R . .
H26C H 0.4115 0.4477 0.4117 0.074 Uiso 1 1 calc R . .
C27 C 0.5555(6) 0.3278(4) 0.6300(3) 0.0443(13) Uani 1 1 d . . .
C28 C 0.5682(7) 0.3986(4) 0.6678(3) 0.0516(15) Uani 1 1 d . . .
H28A H 0.4935 0.4324 0.6667 0.062 Uiso 1 1 calc R . .
C29 C 0.6914(8) 0.4191(6) 0.7069(4) 0.067(2) Uani 1 1 d . . .
H29A H 0.7010 0.4673 0.7328 0.080 Uiso 1 1 calc R . .
C30 C 0.7976(7) 0.3713(7) 0.7087(4) 0.074(3) Uani 1 1 d . . .
H30A H 0.8819 0.3871 0.7346 0.089 Uiso 1 1 calc R . .
C31 C 0.7855(7) 0.3000(7) 0.6733(4) 0.076(3) Uani 1 1 d . . .
H31A H 0.8607 0.2660 0.6767 0.091 Uiso 1 1 calc R . .
C32 C 0.6643(7) 0.2769(5) 0.6327(4) 0.0566(16) Uani 1 1 d . . .
H32A H 0.6560 0.2281 0.6077 0.068 Uiso 1 1 calc R . .
S40 S 0.7162(3) 0.0287(2) 0.69978(16) 0.0819(10) Uani 0.770(6) 1 d PDU . 1
O41 O 0.6192(9) 0.0414(7) 0.6395(4) 0.097(3) Uani 0.770(6) 1 d PDU . 1
O42 O 0.6790(12) 0.0114(6) 0.7625(4) 0.110(3) Uani 0.770(6) 1 d PDU . 1
O43 O 0.8218(10) 0.0888(6) 0.7104(6) 0.115(4) Uani 0.770(6) 1 d PDU . 1
C40 C 0.7933(11) -0.0643(6) 0.6919(6) 0.123(6) Uani 0.770(6) 1 d PDU . 1
F41 F 0.8808(14) -0.0828(9) 0.7482(7) 0.183(5) Uani 0.770(6) 1 d PDU . 1
F42 F 0.8486(13) -0.0594(9) 0.6416(7) 0.168(4) Uani 0.770(6) 1 d PDU . 1
F43 F 0.7024(14) -0.1224(8) 0.6825(8) 0.170(4) Uani 0.770(6) 1 d PDU . 1
S40' S 0.6194(13) -0.0355(8) 0.7093(7) 0.103(4) Uiso 0.230(6) 1 d PDU . 2
O41' O 0.564(3) 0.0172(16) 0.6545(12) 0.097(6) Uiso 0.230(6) 1 d PDU . 2
O42' O 0.600(3) -0.0147(19) 0.7750(10) 0.109(7) Uiso 0.230(6) 1 d PDU . 2
O43' O 0.622(3) -0.1191(10) 0.6937(16) 0.109(7) Uiso 0.230(6) 1 d PDU . 2
C40' C 0.7921(16) -0.0082(16) 0.7201(14) 0.133(12) Uiso 0.230(6) 1 d PDU . 2
F41' F 0.813(3) 0.0676(19) 0.740(2) 0.171(8) Uiso 0.230(6) 1 d PDU . 2
F42' F 0.868(3) -0.053(3) 0.767(2) 0.178(7) Uiso 0.230(6) 1 d PDU . 2
F43' F 0.829(3) -0.017(2) 0.6624(17) 0.139(6) Uiso 0.230(6) 1 d PDU . 2
S50 S -0.0187(8) 0.3674(5) 0.2552(5) 0.050(2) Uiso 0.256(6) 1 d PDU A -1
O51 O 0.0423(19) 0.4237(10) 0.3079(9) 0.048(5) Uiso 0.256(6) 1 d PDU A -1
O52 O -0.114(2) 0.3163(15) 0.2756(15) 0.124(8) Uiso 0.256(6) 1 d PDU A -1
O53 O -0.052(3) 0.4033(16) 0.1897(9) 0.079(7) Uiso 0.256(6) 1 d PDU A -1
C50 C 0.1193(14) 0.3027(9) 0.2548(8) 0.056(6) Uiso 0.256(6) 1 d PDU A -1
F51 F 0.119(2) 0.2676(13) 0.1963(9) 0.092(6) Uiso 0.256(6) 1 d PDU A -1
F52 F 0.2320(17) 0.3445(15) 0.2671(15) 0.139(8) Uiso 0.256(6) 1 d PDU A -1
F53 F 0.125(2) 0.2491(11) 0.3036(9) 0.080(5) Uiso 0.256(6) 1 d PDU A -1
S50' S 0.0205(8) 0.3875(4) 0.2502(4) 0.040(2) Uiso 0.244(6) 1 d PDU A -2
O51' O 0.1457(19) 0.4183(15) 0.2893(14) 0.120(8) Uiso 0.244(6) 1 d PDU A -2
O52' O -0.081(2) 0.3893(16) 0.2887(14) 0.108(7) Uiso 0.244(6) 1 d PDU A -2
O53' O 0.001(2) 0.4093(12) 0.1826(6) 0.056(5) Uiso 0.244(6) 1 d PDU A -2
C50' C 0.0656(17) 0.2824(6) 0.2569(8) 0.078(9) Uiso 0.244(6) 1 d PDU A -2
F51' F 0.075(3) 0.2472(12) 0.2004(10) 0.093(6) Uiso 0.244(6) 1 d PDU A -2
F52' F 0.1808(17) 0.2752(11) 0.3021(9) 0.075(5) Uiso 0.244(6) 1 d PDU A -2
F53' F -0.011(2) 0.2362(11) 0.2859(13) 0.106(7) Uiso 0.244(6) 1 d PDU A -2
C60 C 0.578(5) 0.6932(11) 0.733(3) 0.123(14) Uiso 0.290(9) 1 d PDU B -1
H60A H 0.5632 0.6962 0.6832 0.148 Uiso 0.290(9) 1 calc PR B -1
H60B H 0.6740 0.7005 0.7523 0.148 Uiso 0.290(9) 1 calc PR B -1
Cl1 Cl 0.526(2) 0.5996(8) 0.7574(14) 0.126(5) Uiso 0.290(9) 1 d PDU B -1
Cl2 Cl 0.4868(14) 0.7683(6) 0.7633(6) 0.101(4) Uiso 0.290(9) 1 d PDU B -1
C60' C 0.580(10) 0.715(2) 0.7589(14) 0.143(19) Uiso 0.210(9) 1 d PDU B -2
H60C H 0.5197 0.7388 0.7852 0.172 Uiso 0.210(9) 1 calc PR B -2
H60D H 0.6709 0.7136 0.7879 0.172 Uiso 0.210(9) 1 calc PR B -2
Cl1' Cl 0.529(4) 0.6163(15) 0.7347(19) 0.160(10) Uiso 0.210(9) 1 d PDU B -2
Cl2' Cl 0.579(3) 0.7716(14) 0.6861(14) 0.155(9) Uiso 0.210(9) 1 d PDU B -2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Au1 0.0369(2) 0.0354(2) 0.02962(19) 0.000 -0.00094(13) 0.000
Ag1 0.0689(8) 0.0410(5) 0.0561(8) -0.0073(4) -0.0113(5) 0.0081(4)
Ag1' 0.077(3) 0.0412(12) 0.0385(14) 0.0049(9) 0.0105(13) -0.0041(14)
S1 0.0332(6) 0.0437(7) 0.0299(6) 0.0021(5) -0.0029(5) -0.0042(5)
C2 0.036(3) 0.032(2) 0.035(3) 0.004(2) 0.005(2) 0.005(2)
N3 0.035(2) 0.045(2) 0.040(2) 0.005(2) 0.0021(19) -0.0021(19)
C4 0.034(3) 0.036(2) 0.024(2) -0.0034(19) -0.0006(19) 0.001(2)
N5 0.042(2) 0.036(2) 0.036(2) -0.0004(19) 0.0003(19) 0.001(2)
C6 0.046(3) 0.051(4) 0.038(3) -0.004(2) -0.013(3) -0.004(3)
C7 0.046(3) 0.052(3) 0.035(3) 0.004(2) -0.008(2) 0.003(3)
N8 0.036(2) 0.036(2) 0.031(2) 0.0060(17) -0.0005(17) 0.0066(18)
C9 0.047(3) 0.033(3) 0.042(3) -0.004(2) -0.001(2) 0.002(2)
C10 0.058(4) 0.042(3) 0.094(6) -0.016(4) 0.021(4) 0.004(3)
C11 0.067(5) 0.041(4) 0.145(9) -0.011(5) 0.022(6) 0.008(4)
C12 0.075(5) 0.034(3) 0.103(7) 0.000(4) -0.019(5) 0.000(3)
C13 0.073(5) 0.040(3) 0.067(5) 0.008(3) -0.008(4) -0.012(3)
C14 0.048(3) 0.040(3) 0.049(3) -0.006(3) -0.007(3) -0.011(3)
C15 0.112(8) 0.075(6) 0.147(11) -0.029(6) 0.084(8) 0.006(6)
C16 0.092(7) 0.036(4) 0.204(15) 0.021(6) -0.027(8) 0.000(4)
C17 0.060(4) 0.066(5) 0.083(6) -0.005(4) 0.019(4) -0.011(4)
C18 0.035(3) 0.035(3) 0.037(3) 0.002(2) 0.000(2) 0.005(2)
C19 0.039(3) 0.041(3) 0.038(3) 0.006(2) 0.003(2) 0.008(2)
C20 0.048(3) 0.039(3) 0.048(3) -0.001(2) 0.006(3) 0.011(2)
C21 0.048(3) 0.038(3) 0.055(4) 0.003(3) 0.001(3) 0.003(2)
C22 0.051(3) 0.041(3) 0.047(3) 0.008(3) 0.005(3) 0.000(3)
C23 0.039(3) 0.041(3) 0.036(3) 0.009(2) 0.000(2) 0.004(2)
C24 0.055(4) 0.050(3) 0.053(4) 0.007(3) 0.015(3) 0.010(3)
C25 0.074(5) 0.037(3) 0.090(6) -0.006(3) 0.017(4) -0.005(3)
C26 0.056(4) 0.053(3) 0.039(3) -0.003(3) 0.010(3) -0.002(3)
C27 0.040(3) 0.055(3) 0.038(3) 0.015(2) 0.009(2) -0.006(3)
C28 0.053(4) 0.053(3) 0.045(3) 0.006(3) 0.002(3) -0.012(3)
C29 0.064(5) 0.079(5) 0.053(4) 0.007(4) 0.002(3) -0.031(4)
C30 0.041(4) 0.129(8) 0.049(4) 0.009(5) 0.000(3) -0.029(4)
C31 0.037(3) 0.134(9) 0.056(4) 0.011(5) 0.009(3) 0.015(4)
C32 0.043(3) 0.077(5) 0.047(4) 0.002(3) 0.003(3) 0.006(3)
S40 0.0788(19) 0.083(2) 0.0759(19) -0.0020(15) -0.0009(14) 0.0161(15)
O41 0.097(6) 0.103(6) 0.083(5) -0.009(5) 0.004(4) 0.039(5)
O42 0.154(7) 0.084(5) 0.085(5) -0.012(5) 0.008(5) 0.002(5)
O43 0.116(7) 0.110(7) 0.108(7) -0.022(6) 0.001(6) -0.017(6)
C40 0.096(10) 0.137(12) 0.119(11) -0.059(10) -0.015(9) 0.052(9)
F41 0.179(8) 0.175(8) 0.179(8) -0.016(8) 0.007(7) 0.032(7)
F42 0.153(7) 0.173(8) 0.174(8) 0.002(7) 0.023(7) -0.020(7)
F43 0.168(8) 0.164(8) 0.176(8) -0.007(8) 0.035(8) -0.014(7)

_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 S1 2.3095(13) . ?
Au1 S1 2.3095(13) 2_656 ?
Au1 Ag1 2.9064(12) . ?
Au1 Ag1 2.9064(12) 2_656 ?
Au1 Ag1' 2.960(4) . ?
Au1 Ag1' 2.960(4) 2_656 ?
Ag1 O41 2.344(9) . ?
Ag1 O42 2.442(10) 2_656 ?
Ag1 S1 2.5675(18) . ?
Ag1' O42' 1.92(3) 2_656 ?
Ag1' O41' 2.36(3) . ?
Ag1' S1 2.486(5) . ?
S1 C2 1.755(6) . ?
C2 N3 1.276(7) . ?
C2 C4 1.496(7) . ?
N3 C27 1.417(8) . ?
C4 N8 1.334(7) . ?
C4 N5 1.343(7) . ?
N5 C6 1.400(8) . ?
N5 C9 1.450(7) . ?
C6 C7 1.332(9) . ?
C7 N8 1.378(8) . ?
N8 C18 1.454(7) . ?
C9 C14 1.383(9) . ?
C9 C10 1.389(9) . ?
C10 C11 1.388(12) . ?
C10 C15 1.517(13) . ?
C11 C12 1.362(15) . ?
C12 C13 1.372(13) . ?
C12 C16 1.540(11) . ?
C13 C14 1.400(10) . ?
C14 C17 1.487(11) . ?
C18 C19 1.385(8) . ?
C18 C23 1.394(8) . ?
C19 C20 1.385(9) . ?
C19 C24 1.508(9) . ?
C20 C21 1.397(10) . ?
C21 C22 1.382(10) . ?
C21 C25 1.510(9) . ?
C22 C23 1.391(9) . ?
C23 C26 1.504(9) . ?
C27 C28 1.392(10) . ?
C27 C32 1.396(10) . ?
C28 C29 1.387(10) . ?
C29 C30 1.346(14) . ?
C30 C31 1.374(16) . ?
C31 C32 1.394(11) . ?
S40 O41 1.417(7) . ?
S40 O42 1.433(8) . ?
S40 O43 1.459(8) . ?
S40 C40 1.759(8) . ?
O42 Ag1 2.442(10) 2_656 ?
C40 F42 1.272(9) . ?
C40 F41 1.328(9) . ?
C40 F43 1.330(9) . ?
S40' O43' 1.424(10) . ?
S40' O42' 1.430(10) . ?
S40' O41' 1.431(10) . ?
S40' C40' 1.805(9) . ?
O42' Ag1' 1.92(3) 2_656 ?
C40' F43' 1.315(10) . ?
C40' F42' 1.323(10) . ?
C40' F41' 1.324(10) . ?
S50 O53 1.426(9) . ?
S50 O52 1.427(9) . ?
S50 O51 1.455(9) . ?
S50 C50 1.784(9) . ?
C50 F51 1.320(10) . ?
C50 F53 1.321(10) . ?
C50 F52 1.331(10) . ?
S50' O53' 1.387(9) . ?
S50' O52' 1.429(9) . ?
S50' O51' 1.454(10) . ?
S50' C50' 1.802(9) . ?
C50' F51' 1.309(10) . ?
C50' F53' 1.325(10) . ?
C50' F52' 1.340(10) . ?
C60 Cl1 1.749(11) . ?
C60 Cl2 1.750(11) . ?
C60' Cl2' 1.751(11) . ?
C60' Cl1' 1.751(11) . ?

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
S1 Au1 S1 173.92(7) . 2_656 ?
S1 Au1 Ag1 57.62(4) . . ?
S1 Au1 Ag1 116.72(4) 2_656 . ?
S1 Au1 Ag1 116.72(4) . 2_656 ?
S1 Au1 Ag1 57.62(4) 2_656 2_656 ?
Ag1 Au1 Ag1 72.01(7) . 2_656 ?
S1 Au1 Ag1' 54.61(11) . . ?
S1 Au1 Ag1' 119.37(11) 2_656 . ?
S1 Au1 Ag1' 119.37(11) . 2_656 ?
S1 Au1 Ag1' 54.61(11) 2_656 2_656 ?
Ag1' Au1 Ag1' 66.61(18) . 2_656 ?
O41 Ag1 O42 114.9(4) . 2_656 ?
O41 Ag1 S1 141.8(3) . . ?
O42 Ag1 S1 101.5(3) 2_656 . ?
O41 Ag1 Au1 108.8(3) . . ?
O42 Ag1 Au1 102.1(2) 2_656 . ?
S1 Ag1 Au1 49.44(3) . . ?
O42' Ag1' O41' 70.3(10) 2_656 . ?
O42' Ag1' S1 152.1(8) 2_656 . ?
O41' Ag1' S1 135.5(6) . . ?
O42' Ag1' Au1 123.0(9) 2_656 . ?
O41' Ag1' Au1 105.9(8) . . ?
S1 Ag1' Au1 49.25(8) . . ?
C2 S1 Au1 106.6(2) . . ?
C2 S1 Ag1' 111.7(2) . . ?
Au1 S1 Ag1' 76.14(13) . . ?
C2 S1 Ag1 99.64(19) . . ?
Au1 S1 Ag1 72.94(5) . . ?
N3 C2 C4 112.2(5) . . ?
N3 C2 S1 133.7(5) . . ?
C4 C2 S1 114.0(4) . . ?
C2 N3 C27 124.1(5) . . ?
N8 C4 N5 107.7(5) . . ?
N8 C4 C2 125.5(5) . . ?
N5 C4 C2 126.7(5) . . ?
C4 N5 C6 108.7(5) . . ?
C4 N5 C9 126.2(5) . . ?
C6 N5 C9 124.9(5) . . ?
C7 C6 N5 106.4(5) . . ?
C6 C7 N8 108.3(5) . . ?
C4 N8 C7 108.9(5) . . ?
C4 N8 C18 126.4(4) . . ?
C7 N8 C18 124.6(5) . . ?
C14 C9 C10 124.8(6) . . ?
C14 C9 N5 118.2(5) . . ?
C10 C9 N5 116.9(6) . . ?
C11 C10 C9 115.1(8) . . ?
C11 C10 C15 122.6(8) . . ?
C9 C10 C15 122.2(7) . . ?
C12 C11 C10 123.3(8) . . ?
C11 C12 C13 118.9(7) . . ?
C11 C12 C16 122.1(10) . . ?
C13 C12 C16 118.9(10) . . ?
C12 C13 C14 122.0(8) . . ?
C9 C14 C13 115.8(7) . . ?
C9 C14 C17 123.4(6) . . ?
C13 C14 C17 120.7(7) . . ?
C19 C18 C23 124.1(5) . . ?
C19 C18 N8 117.9(5) . . ?
C23 C18 N8 118.0(5) . . ?
C20 C19 C18 116.7(6) . . ?
C20 C19 C24 120.8(6) . . ?
C18 C19 C24 122.5(6) . . ?
C19 C20 C21 122.0(6) . . ?
C22 C21 C20 118.6(6) . . ?
C22 C21 C25 120.5(7) . . ?
C20 C21 C25 120.9(7) . . ?
C21 C22 C23 122.1(6) . . ?
C22 C23 C18 116.5(6) . . ?
C22 C23 C26 121.8(6) . . ?
C18 C23 C26 121.8(5) . . ?
C28 C27 C32 120.6(6) . . ?
C28 C27 N3 119.3(6) . . ?
C32 C27 N3 119.6(6) . . ?
C29 C28 C27 119.1(7) . . ?
C30 C29 C28 120.7(9) . . ?
C29 C30 C31 120.8(7) . . ?
C30 C31 C32 120.8(8) . . ?
C31 C32 C27 118.0(8) . . ?
O41 S40 O42 121.3(7) . . ?
O41 S40 O43 113.0(7) . . ?
O42 S40 O43 109.9(6) . . ?
O41 S40 C40 107.5(5) . . ?
O42 S40 C40 96.8(6) . . ?
O43 S40 C40 106.0(6) . . ?
S40 O41 Ag1 109.6(5) . . ?
S40 O42 Ag1 130.7(6) . 2_656 ?
F42 C40 F41 111.2(11) . . ?
F42 C40 F43 110.9(11) . . ?
F41 C40 F43 106.4(11) . . ?
F42 C40 S40 107.8(10) . . ?
F41 C40 S40 111.2(9) . . ?
F43 C40 S40 109.3(9) . . ?
O43' S40' O42' 117.1(13) . . ?
O43' S40' O41' 116.5(13) . . ?
O42' S40' O41' 117.4(13) . . ?
O43' S40' C40' 101.8(11) . . ?
O42' S40' C40' 99.3(11) . . ?
O41' S40' C40' 99.2(11) . . ?
S40' O41' Ag1' 109.4(15) . . ?
S40' O42' Ag1' 129.0(19) . 2_656 ?
F43' C40' F42' 109.1(15) . . ?
F43' C40' F41' 108.3(15) . . ?
F42' C40' F41' 107.0(15) . . ?
F43' C40' S40' 109.6(13) . . ?
F42' C40' S40' 111.2(14) . . ?
F41' C40' S40' 111.5(14) . . ?
O53 S50 O52 118.5(13) . . ?
O53 S50 O51 113.1(11) . . ?
O52 S50 O51 112.7(12) . . ?
O53 S50 C50 106.0(11) . . ?
O52 S50 C50 104.2(11) . . ?
O51 S50 C50 99.8(9) . . ?
F51 C50 F53 111.3(13) . . ?
F51 C50 F52 103.2(13) . . ?
F53 C50 F52 108.2(14) . . ?
F51 C50 S50 115.2(11) . . ?
F53 C50 S50 108.2(10) . . ?
F52 C50 S50 110.6(12) . . ?
O53' S50' O52' 124.2(12) . . ?
O53' S50' O51' 111.7(12) . . ?
O52' S50' O51' 111.3(13) . . ?
O53' S50' C50' 107.9(10) . . ?
O52' S50' C50' 100.7(10) . . ?
O51' S50' C50' 96.6(10) . . ?
F51' C50' F53' 107.1(14) . . ?
F51' C50' F52' 109.4(14) . . ?
F53' C50' F52' 99.9(13) . . ?
F51' C50' S50' 115.7(12) . . ?
F53' C50' S50' 115.1(12) . . ?
F52' C50' S50' 108.3(10) . . ?
Cl1 C60 Cl2 108.3(11) . . ?
Cl2' C60' Cl1' 108.8(13) . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        71.50
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.608
_refine_diff_density_min         -1.539
_refine_diff_density_rms         0.143

#===END