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


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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  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. 
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#  fide research purposes only. It may contain copyright material 
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data_V05MB60d
_database_code_depnum_ccdc_archive 'CCDC 915634'
#TrackingRef 'web_deposit_cif_file_2_EddyViseux_1355414187.V05MB60d.cif'
_audit_creation_date             2012-03-12T13:39:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#
_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C42 H42 Au2 F6 N4 O6 P2 S2, 5(C6H6)'
_chemical_formula_sum            'C72 H72 Au2 F6 N4 O6 P2 S2'
_chemical_formula_weight         1723.33
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration ad
#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_Int_Tables_number      1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
_cell_length_a                   10.5355(3)
_cell_length_b                   11.8539(4)
_cell_length_c                   15.7927(5)
_cell_angle_alpha                94.235(2)
_cell_angle_beta                 100.1060(10)
_cell_angle_gamma                112.490(2)
_cell_volume                     1772.35(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    26016
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485
#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#
_exptl_crystal_description       Plate
_exptl_crystal_colour            Clear
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             854
_exptl_special_details           
;
?
;
#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#
_exptl_absorpt_coefficient_mu    4.307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.4158
_exptl_absorpt_correction_T_max  0.6283
#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      0.856296E-1
_diffrn_orient_matrix_ub_12      0.90589E-2
_diffrn_orient_matrix_ub_13      -0.227607E-1
_diffrn_orient_matrix_ub_21      -0.556272E-1
_diffrn_orient_matrix_ub_22      -0.78691E-1
_diffrn_orient_matrix_ub_23      -0.415127E-1
_diffrn_orient_matrix_ub_31      -0.25865E-1
_diffrn_orient_matrix_ub_32      0.476162E-1
_diffrn_orient_matrix_ub_33      -0.44691E-1
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_number            25196
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_reflns_number_total             14989
_reflns_number_gt                13710
_reflns_threshold_expression     >2sigma(I)
#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
#----------------------------------------------------------------------------#
# STRUCTURE SOLUTION
#----------------------------------------------------------------------------#
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#
_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^)+(0.0258P)^2^+2.1148P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         14989
_refine_ls_number_parameters     847
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0706
_refine_ls_wR_factor_gt          0.0675
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.006(5)
_refine_diff_density_max         0.988
_refine_diff_density_min         -1.94
_refine_diff_density_rms         0.178
#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#
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 0 '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 0.006 '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'
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 0.0506(8) 0.6234(7) 0.7779(5) 0.0237(16) Uani 1 1 d . . .
C2 C -0.0800(9) 0.5319(8) 0.7358(6) 0.0310(19) Uani 1 1 d . . .
H2 H -0.1643 0.5413 0.7404 0.037 Uiso 1 1 calc R . .
C3 C -0.0859(8) 0.4284(7) 0.6878(6) 0.0364(19) Uani 1 1 d . . .
H3 H -0.175 0.3651 0.6602 0.044 Uiso 1 1 calc R . .
C4 C 0.0358(10) 0.4145(8) 0.6788(6) 0.040(2) Uani 1 1 d . . .
H4 H 0.0307 0.3437 0.6435 0.048 Uiso 1 1 calc R . .
C5 C 0.1637(9) 0.5038(8) 0.7213(6) 0.044(2) Uani 1 1 d . . .
H5 H 0.2471 0.4929 0.7165 0.053 Uiso 1 1 calc R . .
C6 C 0.1742(8) 0.6088(7) 0.7707(5) 0.0317(16) Uani 1 1 d . . .
H6 H 0.2638 0.6704 0.7994 0.038 Uiso 1 1 calc R . .
C7 C 0.1198(10) 0.7495(8) 0.9546(6) 0.0257(18) Uani 1 1 d . . .
C8 C 0.0243(10) 0.6860(10) 1.0004(7) 0.045(2) Uani 1 1 d . . .
H8 H -0.0733 0.653 0.974 0.054 Uiso 1 1 calc R . .
C9 C 0.0676(10) 0.6685(10) 1.0857(7) 0.045(2) Uani 1 1 d . . .
H9 H 0.0009 0.6195 1.1158 0.054 Uiso 1 1 calc R . .
C10 C 0.2072(10) 0.7230(9) 1.1247(6) 0.039(2) Uani 1 1 d . . .
H10 H 0.2376 0.7149 1.1834 0.046 Uiso 1 1 calc R . .
C11 C 0.3038(10) 0.7891(8) 1.0805(6) 0.0358(19) Uani 1 1 d . . .
H11 H 0.4005 0.8276 1.109 0.043 Uiso 1 1 calc R . .
C12 C 0.2628(10) 0.8010(8) 0.9946(6) 0.0330(19) Uani 1 1 d . . .
H12 H 0.3311 0.8436 0.9632 0.04 Uiso 1 1 calc R . .
C13 C 0.1904(7) 0.8942(6) 0.8117(4) 0.0236(14) Uani 1 1 d . . .
C14 C 0.1548(6) 1.0093(5) 0.8277(4) 0.0270(12) Uani 1 1 d . . .
H14 H 0.0877 0.9925 0.8675 0.032 Uiso 1 1 calc R . .
C15 C 0.0859(9) 1.0381(7) 0.7413(5) 0.0428(19) Uani 1 1 d . . .
H15A H 0.1255 1.0186 0.6926 0.051 Uiso 1 1 calc R . .
H15B H -0.0174 0.9899 0.7268 0.051 Uiso 1 1 calc R . .
C16 C 0.1213(8) 1.1754(7) 0.7589(5) 0.0479(17) Uani 1 1 d . . .
H16A H 0.1701 1.2184 0.715 0.057 Uiso 1 1 calc R . .
H16B H 0.0347 1.1904 0.7572 0.057 Uiso 1 1 calc R . .
C17 C 0.2165(7) 1.2200(6) 0.8486(4) 0.0410(15) Uani 1 1 d . . .
H17A H 0.2929 1.3021 0.8511 0.049 Uiso 1 1 calc R . .
H17B H 0.1626 1.2258 0.893 0.049 Uiso 1 1 calc R . .
C18 C 0.3484(6) 1.1373(6) 0.9521(4) 0.0309(13) Uani 1 1 d . . .
H18A H 0.4291 1.2188 0.9671 0.037 Uiso 1 1 calc R . .
H18B H 0.3873 1.0734 0.9541 0.037 Uiso 1 1 calc R . .
C19 C 0.2628(9) 1.1246(9) 1.0231(6) 0.0346(19) Uani 1 1 d . . .
H19A H 0.2218 1.1871 1.0222 0.042 Uiso 1 1 calc R . .
H19B H 0.1846 1.0416 1.0117 0.042 Uiso 1 1 calc R . .
C20 C 0.3576(10) 1.1429(8) 1.1109(6) 0.0286(19) Uani 1 1 d . . .
C21 C -0.0438(8) 1.3899(7) 1.2164(5) 0.0239(16) Uani 1 1 d . . .
C22 C -0.1609(8) 1.4168(7) 1.2224(5) 0.0324(17) Uani 1 1 d . . .
H22 H -0.2529 1.3603 1.193 0.039 Uiso 1 1 calc R . .
C23 C -0.1413(10) 1.5268(8) 1.2717(6) 0.042(2) Uani 1 1 d . . .
H23 H -0.2197 1.5461 1.2765 0.05 Uiso 1 1 calc R . .
C24 C -0.0065(10) 1.6077(8) 1.3138(6) 0.045(2) Uani 1 1 d . . .
H24 H 0.0067 1.683 1.3471 0.054 Uiso 1 1 calc R . .
C25 C 0.1078(8) 1.5822(7) 1.3087(5) 0.0354(18) Uani 1 1 d . . .
H25 H 0.1995 1.6387 1.3385 0.042 Uiso 1 1 calc R . .
C26 C 0.0878(9) 1.4709(8) 1.2586(6) 0.0319(19) Uani 1 1 d . . .
H26 H 0.1667 1.4522 1.2543 0.038 Uiso 1 1 calc R . .
C27 C -0.1330(9) 1.2520(8) 1.0443(6) 0.0237(18) Uani 1 1 d . . .
C28 C -0.2721(9) 1.2131(8) 1.0017(6) 0.0315(19) Uani 1 1 d . . .
H28 H -0.3444 1.1734 1.0313 0.038 Uiso 1 1 calc R . .
C29 C -0.3083(10) 1.2309(8) 0.9165(6) 0.038(2) Uani 1 1 d . . .
H29 H -0.4046 1.2029 0.888 0.046 Uiso 1 1 calc R . .
C30 C -0.2041(10) 1.2895(8) 0.8732(6) 0.035(2) Uani 1 1 d . . .
H30 H -0.229 1.3021 0.815 0.042 Uiso 1 1 calc R . .
C31 C -0.0630(10) 1.3301(9) 0.9143(7) 0.039(2) Uani 1 1 d . . .
H31 H 0.0085 1.3698 0.8842 0.047 Uiso 1 1 calc R . .
C32 C -0.0276(9) 1.3125(8) 0.9989(6) 0.0296(18) Uani 1 1 d . . .
H32 H 0.0689 1.3413 1.0272 0.035 Uiso 1 1 calc R . .
C33 C -0.2205(7) 1.1321(6) 1.1971(5) 0.0296(16) Uani 1 1 d . . .
C34 C -0.2204(6) 1.0028(5) 1.1996(3) 0.0243(11) Uani 1 1 d . . .
H34 H -0.3153 0.9451 1.2059 0.029 Uiso 1 1 calc R . .
C35 C -0.1087(7) 0.9966(6) 1.2739(4) 0.0314(15) Uani 1 1 d . . .
H35A H -0.0209 1.0726 1.2851 0.038 Uiso 1 1 calc R . .
H35B H -0.1438 0.9853 1.3282 0.038 Uiso 1 1 calc R . .
C36 C -0.0840(9) 0.8838(9) 1.2402(5) 0.0537(19) Uani 1 1 d . . .
H36A H 0.0177 0.9013 1.2546 0.064 Uiso 1 1 calc R . .
H36B H -0.1349 0.8117 1.267 0.064 Uiso 1 1 calc R . .
C37 C -0.1377(8) 0.8589(7) 1.1451(4) 0.0486(17) Uani 1 1 d . . .
H37A H -0.0616 0.8619 1.1152 0.058 Uiso 1 1 calc R . .
H37B H -0.215 0.7755 1.1278 0.058 Uiso 1 1 calc R . .
C38 C -0.3087(6) 0.9082(6) 1.0458(4) 0.0285(12) Uani 1 1 d . . .
H38A H -0.3519 0.969 1.041 0.034 Uiso 1 1 calc R . .
H38B H -0.3807 0.8291 1.054 0.034 Uiso 1 1 calc R . .
C39 C -0.2594(9) 0.8894(8) 0.9630(5) 0.0330(18) Uani 1 1 d . . .
H39A H -0.178 0.9658 0.9603 0.04 Uiso 1 1 calc R . .
H39B H -0.226 0.822 0.9663 0.04 Uiso 1 1 calc R . .
C40 C -0.3701(9) 0.8583(8) 0.8796(6) 0.0273(18) Uani 1 1 d . . .
C41 C 0.4065(10) 1.0506(9) 1.3036(7) 0.041(2) Uani 1 1 d . . .
C42 C -0.3969(11) 0.9618(10) 0.6960(7) 0.044(2) Uani 1 1 d . . .
C101 C 0.4100(11) 0.4954(10) 0.0585(8) 0.061(3) Uani 1 1 d . . .
H101 H 0.3469 0.4819 0.0966 0.073 Uiso 1 1 calc R . .
C102 C 0.3838(11) 0.5405(9) -0.0189(7) 0.059(3) Uani 1 1 d . . .
H102 H 0.3029 0.5585 -0.0341 0.07 Uiso 1 1 calc R . .
C103 C 0.4787(10) 0.5590(8) -0.0737(7) 0.054(2) Uani 1 1 d . . .
H103 H 0.4636 0.5906 -0.1264 0.064 Uiso 1 1 calc R . .
C104 C 0.5910(11) 0.5317(9) -0.0512(7) 0.054(3) Uani 1 1 d . . .
H104 H 0.6535 0.543 -0.0895 0.064 Uiso 1 1 calc R . .
C105 C 0.6195(10) 0.4886(8) 0.0238(7) 0.051(2) Uani 1 1 d . . .
H105 H 0.7011 0.4715 0.0379 0.061 Uiso 1 1 calc R . .
C106 C 0.5294(10) 0.4701(8) 0.0792(6) 0.052(2) Uani 1 1 d . . .
H106 H 0.5485 0.44 0.1319 0.062 Uiso 1 1 calc R . .
C111 C 0.5361(11) 0.4439(11) 0.6895(8) 0.058(3) Uani 1 1 d . . .
H111 H 0.5569 0.5184 0.7267 0.07 Uiso 1 1 calc R . .
C112 C 0.5566(13) 0.4502(13) 0.6075(9) 0.065(3) Uani 1 1 d . . .
H112 H 0.5978 0.5271 0.5878 0.077 Uiso 1 1 calc R . .
C113 C 0.5136(15) 0.3369(14) 0.5529(9) 0.074(4) Uani 1 1 d . . .
H113 H 0.5139 0.3357 0.4927 0.088 Uiso 1 1 calc R . .
C114 C 0.4714(14) 0.2285(12) 0.5860(10) 0.075(4) Uani 1 1 d . . .
H114 H 0.4548 0.1532 0.5513 0.09 Uiso 1 1 calc R . .
C115 C 0.4537(13) 0.2295(12) 0.6681(11) 0.079(4) Uani 1 1 d . . .
H115 H 0.4168 0.1535 0.6896 0.094 Uiso 1 1 calc R . .
C116 C 0.4875(10) 0.3363(11) 0.7205(8) 0.058(3) Uani 1 1 d . . .
H116 H 0.4769 0.3357 0.779 0.069 Uiso 1 1 calc R . .
C121 C 0.4584(14) 0.6459(13) 0.4485(9) 0.064(3) Uani 1 1 d . . .
H121 H 0.4246 0.6334 0.5005 0.076 Uiso 1 1 calc R . .
C122 C 0.5191(14) 0.7624(12) 0.4266(8) 0.065(3) Uani 1 1 d . . .
H122 H 0.5378 0.8323 0.4679 0.078 Uiso 1 1 calc R . .
C123 C 0.5534(11) 0.7812(10) 0.3475(8) 0.056(3) Uani 1 1 d . . .
H123 H 0.5889 0.8622 0.3329 0.067 Uiso 1 1 calc R . .
C124 C 0.5355(10) 0.6801(10) 0.2889(7) 0.061(3) Uani 1 1 d . . .
H124 H 0.5601 0.6919 0.2342 0.073 Uiso 1 1 calc R . .
C125 C 0.4821(11) 0.5624(11) 0.3101(8) 0.058(3) Uani 1 1 d . . .
H125 H 0.468 0.4929 0.2698 0.069 Uiso 1 1 calc R . .
C126 C 0.4496(13) 0.5474(10) 0.3898(8) 0.056(3) Uani 1 1 d . . .
H126 H 0.4201 0.4672 0.4059 0.067 Uiso 1 1 calc R . .
C131 C 0.8284(14) 0.2493(16) 0.4550(8) 0.079(4) Uani 1 1 d . . .
H131 H 0.7496 0.2693 0.4373 0.095 Uiso 1 1 calc R . .
C132 C 0.8138(17) 0.1512(11) 0.4961(7) 0.086(5) Uani 1 1 d . . .
H132 H 0.7243 0.1015 0.5061 0.104 Uiso 1 1 calc R . .
C133 C 0.922(2) 0.1237(12) 0.5223(8) 0.088(6) Uani 1 1 d . . .
H133 H 0.911 0.0554 0.5526 0.105 Uiso 1 1 calc R . .
C134 C 1.0523(17) 0.1930(16) 0.5063(10) 0.086(5) Uani 1 1 d . . .
H134 H 1.1297 0.1709 0.5235 0.103 Uiso 1 1 calc R . .
C135 C 1.0680(18) 0.2922(19) 0.4660(11) 0.112(7) Uani 1 1 d . . .
H135 H 1.157 0.3435 0.4561 0.134 Uiso 1 1 calc R . .
C136 C 0.9499(15) 0.3172(13) 0.4395(7) 0.069(3) Uani 1 1 d . . .
H136 H 0.9578 0.3853 0.4094 0.083 Uiso 1 1 calc R . .
C141 C 0.997(3) 0.6738(19) 0.5485(12) 0.138(10) Uani 1 1 d . . .
H141 H 0.9626 0.5989 0.5717 0.165 Uiso 1 1 calc R . .
C142 C 1.138(3) 0.733(2) 0.5479(9) 0.122(9) Uani 1 1 d . . .
H142 H 1.2036 0.6999 0.5712 0.146 Uiso 1 1 calc R . .
C143 C 1.1812(13) 0.8368(19) 0.5144(10) 0.112(7) Uani 1 1 d . . .
H143 H 1.2785 0.8767 0.5145 0.134 Uiso 1 1 calc R . .
C144 C 1.0944(17) 0.8895(12) 0.4801(9) 0.078(4) Uani 1 1 d . . .
H144 H 1.1288 0.9637 0.4561 0.093 Uiso 1 1 calc R . .
C145 C 0.9595(14) 0.8331(11) 0.4814(8) 0.062(3) Uani 1 1 d . . .
H145 H 0.8963 0.8684 0.4581 0.074 Uiso 1 1 calc R . .
C146 C 0.9083(19) 0.7262(14) 0.5148(11) 0.096(5) Uani 1 1 d . . .
H146 H 0.8109 0.6881 0.5147 0.115 Uiso 1 1 calc R . .
Au1 Au -0.147812(14) 0.780705(13) 0.820544(11) 0.02574(8) Uani 1 1 d . . .
Au52 Au 0.123293(13) 1.205179(13) 1.172847(10) 0.02486(8) Uani 1 1 d . . .
F1 F 0.2821(7) 0.9598(6) 1.2774(6) 0.088(2) Uani 1 1 d . . .
F2 F 0.4918(9) 1.0195(7) 1.2681(5) 0.085(2) Uani 1 1 d . . .
F3 F 0.4455(8) 1.0588(6) 1.3885(4) 0.0663(18) Uani 1 1 d . . .
F4 F -0.4392(8) 0.9659(6) 0.6132(4) 0.0651(17) Uani 1 1 d . . .
F5 F -0.2629(8) 1.0424(7) 0.7202(7) 0.102(3) Uani 1 1 d . . .
F6 F -0.4698(11) 0.9999(8) 0.7393(5) 0.103(3) Uani 1 1 d . . .
N1 N -0.3276(8) 0.8194(8) 0.8082(5) 0.0296(18) Uani 1 1 d . . .
N2 N 0.2741(5) 1.1265(4) 0.8629(3) 0.0280(9) Uani 1 1 d . . .
N3 N 0.3045(8) 1.1696(8) 1.1816(5) 0.0271(17) Uani 1 1 d U . .
N4 N -0.1894(5) 0.9525(4) 1.1202(3) 0.0257(10) Uani 1 1 d . . .
O1 O -0.5614(7) 0.7334(7) 0.6974(5) 0.0494(18) Uani 1 1 d . . .
O2 O -0.3349(8) 0.7779(7) 0.6533(5) 0.0443(17) Uani 1 1 d . . .
O3 O -0.4792(7) 0.8670(7) 0.8773(4) 0.0385(16) Uani 1 1 d . . .
O4 O 0.3237(8) 1.2240(7) 1.3373(4) 0.0476(18) Uani 1 1 d . . .
O5 O 0.5430(7) 1.2796(7) 1.2883(5) 0.0486(17) Uani 1 1 d . . .
O6 O 0.4683(7) 1.1289(7) 1.1201(5) 0.0452(18) Uani 1 1 d . . .
P1 P 0.0572(3) 0.7601(2) 0.84086(16) 0.0242(5) Uani 1 1 d . . .
P52 P -0.0729(2) 1.2411(2) 1.15691(15) 0.0212(5) Uani 1 1 d . . .
S1 S -0.4145(3) 0.8043(2) 0.71104(17) 0.0327(5) Uani 1 1 d . . .
S51 S 0.4001(3) 1.1981(2) 1.27975(17) 0.0318(5) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.024(3) 0.023(3) 0.022(3) 0.007(2) 0.006(2) 0.006(3)
C2 0.031(4) 0.028(4) 0.035(4) 0.002(3) 0.009(3) 0.013(3)
C3 0.033(4) 0.027(4) 0.037(4) 0.003(3) -0.005(3) 0.005(3)
C4 0.066(6) 0.035(4) 0.028(4) 0.000(3) 0.008(4) 0.032(4)
C5 0.051(5) 0.052(5) 0.041(4) 0.002(4) 0.008(4) 0.035(4)
C6 0.030(4) 0.028(4) 0.041(4) -0.001(3) 0.011(3) 0.016(3)
C7 0.039(4) 0.018(3) 0.024(4) 0.007(3) 0.007(3) 0.014(3)
C8 0.028(4) 0.050(5) 0.046(5) 0.004(4) 0.002(4) 0.008(4)
C9 0.034(5) 0.063(6) 0.033(4) 0.021(4) 0.009(3) 0.010(4)
C10 0.043(5) 0.050(5) 0.023(4) 0.002(3) 0.003(3) 0.021(4)
C11 0.030(4) 0.040(4) 0.032(4) 0.007(3) 0.006(3) 0.008(3)
C12 0.028(4) 0.037(4) 0.032(4) 0.010(3) 0.006(3) 0.011(3)
C13 0.021(3) 0.025(3) 0.026(3) 0.009(3) 0.005(2) 0.009(2)
C14 0.023(3) 0.019(3) 0.038(4) 0.005(3) 0.006(3) 0.007(2)
C15 0.048(4) 0.037(4) 0.038(4) 0.008(3) -0.006(3) 0.017(4)
C16 0.053(5) 0.038(4) 0.053(4) 0.013(3) 0.003(3) 0.021(3)
C17 0.053(4) 0.028(3) 0.046(4) 0.008(3) 0.020(3) 0.017(3)
C18 0.023(3) 0.039(4) 0.027(3) -0.003(3) 0.006(2) 0.010(3)
C19 0.026(4) 0.050(5) 0.032(4) 0.010(3) 0.007(3) 0.018(3)
C20 0.032(4) 0.031(4) 0.030(4) 0.009(3) 0.016(3) 0.014(3)
C21 0.028(4) 0.023(3) 0.025(3) 0.007(3) 0.009(3) 0.012(3)
C22 0.029(4) 0.031(4) 0.037(4) 0.010(3) 0.007(3) 0.012(3)
C23 0.053(5) 0.044(5) 0.040(4) 0.003(4) 0.009(4) 0.032(4)
C24 0.072(6) 0.038(5) 0.027(4) 0.006(3) 0.005(4) 0.027(4)
C25 0.035(4) 0.027(4) 0.031(3) -0.004(3) -0.004(3) 0.005(3)
C26 0.032(4) 0.030(4) 0.029(4) 0.006(3) 0.006(3) 0.008(3)
C27 0.017(3) 0.033(4) 0.026(4) 0.001(3) 0.008(3) 0.015(3)
C28 0.024(4) 0.043(4) 0.032(4) 0.012(3) 0.011(3) 0.015(3)
C29 0.033(4) 0.052(5) 0.029(4) 0.009(3) 0.002(3) 0.019(4)
C30 0.038(4) 0.041(4) 0.032(4) 0.021(3) 0.016(3) 0.016(3)
C31 0.028(4) 0.049(5) 0.043(5) 0.018(4) 0.015(3) 0.015(3)
C32 0.018(3) 0.042(4) 0.030(4) 0.019(3) 0.013(3) 0.009(3)
C33 0.029(3) 0.024(3) 0.042(4) 0.008(3) 0.017(3) 0.013(3)
C34 0.024(3) 0.028(3) 0.020(3) 0.002(2) 0.009(2) 0.008(2)
C35 0.034(3) 0.032(4) 0.029(3) 0.009(3) 0.009(3) 0.013(3)
C36 0.061(5) 0.063(5) 0.051(4) 0.008(4) 0.005(4) 0.044(5)
C37 0.068(5) 0.046(4) 0.041(4) 0.001(3) 0.001(3) 0.039(4)
C38 0.024(3) 0.032(3) 0.029(3) -0.001(2) 0.006(2) 0.011(2)
C39 0.033(4) 0.043(4) 0.024(3) -0.005(3) 0.011(3) 0.017(3)
C40 0.019(4) 0.032(4) 0.031(4) 0.004(3) 0.005(3) 0.010(3)
C41 0.041(5) 0.042(5) 0.037(4) 0.007(3) 0.007(3) 0.015(4)
C42 0.046(5) 0.050(5) 0.033(4) 0.008(4) -0.001(4) 0.023(5)
C101 0.056(6) 0.067(7) 0.059(6) -0.008(5) 0.003(4) 0.031(5)
C102 0.053(5) 0.045(6) 0.067(6) -0.006(5) -0.011(4) 0.022(5)
C103 0.053(6) 0.034(5) 0.058(5) 0.016(4) 0.000(4) 0.005(4)
C104 0.050(5) 0.050(5) 0.048(5) 0.005(4) 0.016(4) 0.005(4)
C105 0.043(5) 0.044(5) 0.064(6) 0.001(4) 0.003(4) 0.020(4)
C106 0.044(5) 0.049(5) 0.046(4) 0.006(4) -0.002(4) 0.006(4)
C111 0.049(6) 0.061(6) 0.068(6) 0.001(5) 0.010(5) 0.029(5)
C112 0.054(6) 0.083(8) 0.067(7) 0.036(6) 0.017(5) 0.033(6)
C113 0.085(10) 0.096(11) 0.033(6) -0.005(6) 0.001(6) 0.038(8)
C114 0.065(7) 0.049(6) 0.106(11) -0.001(7) 0.009(7) 0.025(5)
C115 0.064(7) 0.063(8) 0.121(12) 0.048(8) 0.025(7) 0.030(6)
C116 0.051(6) 0.075(7) 0.066(6) 0.020(5) 0.024(5) 0.039(5)
C121 0.078(9) 0.075(8) 0.048(7) 0.030(6) 0.019(6) 0.037(7)
C122 0.073(7) 0.065(7) 0.046(5) -0.014(5) -0.002(5) 0.028(6)
C123 0.048(5) 0.043(5) 0.077(7) 0.020(5) 0.019(5) 0.015(4)
C124 0.056(6) 0.064(6) 0.056(6) 0.014(5) 0.020(5) 0.014(5)
C125 0.060(6) 0.054(6) 0.064(6) 0.006(5) 0.021(5) 0.026(5)
C126 0.068(7) 0.035(5) 0.054(6) 0.009(4) -0.001(5) 0.016(4)
C131 0.068(8) 0.121(12) 0.050(7) -0.005(7) -0.001(6) 0.047(8)
C132 0.131(12) 0.059(6) 0.038(5) 0.011(5) 0.012(6) 0.006(7)
C133 0.161(16) 0.053(7) 0.041(6) 0.003(5) -0.013(8) 0.050(10)
C134 0.078(9) 0.102(12) 0.080(10) -0.036(8) -0.011(7) 0.061(10)
C135 0.077(10) 0.132(15) 0.080(10) -0.024(10) 0.043(8) -0.011(9)
C136 0.084(8) 0.074(8) 0.036(5) 0.013(5) 0.006(5) 0.020(6)
C141 0.26(3) 0.100(13) 0.095(13) 0.058(10) 0.106(17) 0.084(18)
C142 0.22(2) 0.168(19) 0.039(7) 0.021(9) -0.006(10) 0.160(19)
C143 0.041(6) 0.178(17) 0.095(11) -0.056(11) -0.016(6) 0.048(8)
C144 0.103(10) 0.048(6) 0.071(8) -0.011(5) 0.020(7) 0.021(6)
C145 0.075(8) 0.055(6) 0.063(6) -0.001(5) 0.015(6) 0.036(6)
C146 0.127(12) 0.074(9) 0.109(12) 0.012(7) 0.084(10) 0.040(8)
Au1 0.02326(18) 0.02851(18) 0.0275(2) 0.00356(15) 0.00668(15) 0.01231(14)
Au52 0.01998(16) 0.03028(18) 0.0278(2) 0.00534(15) 0.00690(14) 0.01297(14)
F1 0.055(4) 0.040(3) 0.135(6) 0.018(3) -0.026(4) 0.000(3)
F2 0.120(5) 0.114(5) 0.102(5) 0.071(4) 0.079(4) 0.101(5)
F3 0.094(4) 0.073(4) 0.041(3) 0.018(3) 0.006(3) 0.046(4)
F4 0.100(5) 0.065(4) 0.038(3) 0.019(2) 0.014(3) 0.041(3)
F5 0.077(5) 0.054(4) 0.140(7) 0.026(4) -0.015(4) 0.005(3)
F6 0.209(10) 0.099(5) 0.067(4) 0.033(4) 0.059(5) 0.120(6)
N1 0.027(4) 0.039(4) 0.019(4) -0.002(3) 0.000(3) 0.012(3)
N2 0.029(2) 0.025(2) 0.028(2) 0.0030(18) 0.0062(19) 0.0089(19)
N3 0.021(3) 0.042(4) 0.029(4) 0.005(3) 0.008(3) 0.023(3)
N4 0.027(2) 0.027(3) 0.027(3) 0.001(2) 0.009(2) 0.015(2)
O1 0.033(3) 0.060(4) 0.046(3) 0.003(3) -0.004(3) 0.014(3)
O2 0.041(3) 0.068(4) 0.030(3) -0.002(3) 0.009(3) 0.030(3)
O3 0.030(3) 0.055(4) 0.033(3) 0.001(3) 0.008(3) 0.020(3)
O4 0.055(4) 0.069(5) 0.027(3) -0.007(3) 0.000(3) 0.040(4)
O5 0.031(3) 0.046(3) 0.053(4) 0.003(3) -0.004(3) 0.005(2)
O6 0.027(3) 0.081(5) 0.044(4) 0.015(4) 0.012(3) 0.036(3)
P1 0.0259(11) 0.0223(10) 0.0271(11) 0.0036(8) 0.0087(8) 0.0115(8)
P52 0.0176(9) 0.0260(10) 0.0221(10) 0.0048(8) 0.0053(8) 0.0105(8)
S1 0.0287(11) 0.0394(12) 0.0273(11) -0.0019(9) -0.0013(8) 0.0154(9)
S51 0.0282(11) 0.0388(11) 0.0297(11) 0.0007(9) 0.0014(8) 0.0179(9)
#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#
_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 1.394(11) . ?
C1 C6 1.399(11) . ?
C1 P1 1.809(9) . ?
C2 C3 1.368(12) . ?
C2 H2 0.95 . ?
C3 C4 1.384(12) . ?
C3 H3 0.95 . ?
C4 C5 1.368(12) . ?
C4 H4 0.95 . ?
C5 C6 1.376(12) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 C8 1.363(13) . ?
C7 C12 1.395(13) . ?
C7 P1 1.833(9) . ?
C8 C9 1.401(14) . ?
C8 H8 0.95 . ?
C9 C10 1.363(13) . ?
C9 H9 0.95 . ?
C10 C11 1.362(13) . ?
C10 H10 0.95 . ?
C11 C12 1.385(13) . ?
C11 H11 0.95 . ?
C12 H12 0.95 . ?
C13 C14 1.562(8) . ?
C13 P1 1.827(7) . ?
C14 N2 1.458(7) . ?
C14 C15 1.554(9) . ?
C14 H14 1 . ?
C15 C16 1.515(10) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 C17 1.510(10) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 N2 1.466(7) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 N2 1.457(7) . ?
C18 C19 1.539(10) . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 C20 1.508(13) . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C20 O6 1.225(11) . ?
C20 N3 1.400(11) . ?
C21 C26 1.360(11) . ?
C21 C22 1.404(11) . ?
C21 P52 1.825(8) . ?
C22 C23 1.392(12) . ?
C22 H22 0.95 . ?
C23 C24 1.382(12) . ?
C23 H23 0.95 . ?
C24 C25 1.362(13) . ?
C24 H24 0.95 . ?
C25 C26 1.410(12) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
C27 C28 1.380(12) . ?
C27 C32 1.417(11) . ?
C27 P52 1.811(9) . ?
C28 C29 1.387(12) . ?
C28 H28 0.95 . ?
C29 C30 1.380(12) . ?
C29 H29 0.95 . ?
C30 C31 1.389(13) . ?
C30 H30 0.95 . ?
C31 C32 1.376(13) . ?
C31 H31 0.95 . ?
C32 H32 0.95 . ?
C33 C34 1.536(8) . ?
C33 P52 1.850(7) . ?
C34 N4 1.489(6) . ?
C34 C35 1.536(9) . ?
C34 H34 1 . ?
C35 C36 1.532(9) . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C36 C37 1.475(10) . ?
C36 H36A 0.99 . ?
C36 H36B 0.99 . ?
C37 N4 1.460(7) . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C38 N4 1.457(7) . ?
C38 C39 1.521(9) . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
C39 C40 1.514(12) . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
C40 O3 1.187(11) . ?
C40 N1 1.394(12) . ?
C41 F2 1.287(11) . ?
C41 F1 1.309(11) . ?
C41 F3 1.317(11) . ?
C41 S51 1.838(10) . ?
C42 F6 1.290(12) . ?
C42 F4 1.316(11) . ?
C42 F5 1.333(12) . ?
C42 S1 1.842(10) . ?
C101 C106 1.392(15) . ?
C101 C102 1.395(16) . ?
C101 H101 0.95 . ?
C102 C103 1.401(16) . ?
C102 H102 0.95 . ?
C103 C104 1.340(15) . ?
C103 H103 0.95 . ?
C104 C105 1.355(15) . ?
C104 H104 0.95 . ?
C105 C106 1.368(15) . ?
C105 H105 0.95 . ?
C106 H106 0.95 . ?
C111 C116 1.345(16) . ?
C111 C112 1.353(17) . ?
C111 H111 0.95 . ?
C112 C113 1.41(2) . ?
C112 H112 0.95 . ?
C113 C114 1.37(2) . ?
C113 H113 0.95 . ?
C114 C115 1.34(2) . ?
C114 H114 0.95 . ?
C115 C116 1.346(18) . ?
C115 H115 0.95 . ?
C116 H116 0.95 . ?
C121 C122 1.382(19) . ?
C121 C126 1.399(18) . ?
C121 H121 0.95 . ?
C122 C123 1.370(17) . ?
C122 H122 0.95 . ?
C123 C124 1.389(16) . ?
C123 H123 0.95 . ?
C124 C125 1.381(15) . ?
C124 H124 0.95 . ?
C125 C126 1.368(16) . ?
C125 H125 0.95 . ?
C126 H126 0.95 . ?
C131 C136 1.30(2) . ?
C131 C132 1.34(2) . ?
C131 H131 0.95 . ?
C132 C133 1.31(2) . ?
C132 H132 0.95 . ?
C133 C134 1.38(2) . ?
C133 H133 0.95 . ?
C134 C135 1.35(2) . ?
C134 H134 0.95 . ?
C135 C136 1.39(2) . ?
C135 H135 0.95 . ?
C136 H136 0.95 . ?
C141 C146 1.36(3) . ?
C141 C142 1.39(3) . ?
C141 H141 0.95 . ?
C142 C143 1.32(3) . ?
C142 H142 0.95 . ?
C143 C144 1.35(2) . ?
C143 H143 0.95 . ?
C144 C145 1.324(19) . ?
C144 H144 0.95 . ?
C145 C146 1.360(18) . ?
C145 H145 0.95 . ?
C146 H146 0.95 . ?
Au1 N1 2.094(8) . ?
Au1 P1 2.236(3) . ?
Au52 N3 2.091(7) . ?
Au52 P52 2.242(2) . ?
N1 S1 1.601(8) . ?
N3 S51 1.627(8) . ?
O1 S1 1.418(8) . ?
O2 S1 1.436(7) . ?
O4 S51 1.405(8) . ?
O5 S51 1.419(7) . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 119.9(8) . . ?
C2 C1 P1 119.0(6) . . ?
C6 C1 P1 121.0(6) . . ?
C3 C2 C1 119.4(8) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 121.0(7) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 119.3(8) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 121.5(8) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 118.8(7) . . ?
C5 C6 H6 120.6 . . ?
C1 C6 H6 120.6 . . ?
C8 C7 C12 119.2(9) . . ?
C8 C7 P1 119.0(8) . . ?
C12 C7 P1 121.8(7) . . ?
C7 C8 C9 121.2(9) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C10 C9 C8 118.7(9) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C11 C10 C9 120.7(9) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 120.9(9) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C7 119.1(9) . . ?
C11 C12 H12 120.4 . . ?
C7 C12 H12 120.4 . . ?
C14 C13 P1 109.4(4) . . ?
N2 C14 C15 102.1(5) . . ?
N2 C14 C13 116.2(5) . . ?
C15 C14 C13 111.7(6) . . ?
N2 C14 H14 108.8 . . ?
C15 C14 H14 108.8 . . ?
C13 C14 H14 108.8 . . ?
C16 C15 C14 104.5(6) . . ?
C16 C15 H15A 110.8 . . ?
C14 C15 H15A 110.8 . . ?
C16 C15 H15B 110.8 . . ?
C14 C15 H15B 110.8 . . ?
H15A C15 H15B 108.9 . . ?
C17 C16 C15 105.3(5) . . ?
C17 C16 H16A 110.7 . . ?
C15 C16 H16A 110.7 . . ?
C17 C16 H16B 110.7 . . ?
C15 C16 H16B 110.7 . . ?
H16A C16 H16B 108.8 . . ?
N2 C17 C16 104.7(5) . . ?
N2 C17 H17A 110.8 . . ?
C16 C17 H17A 110.8 . . ?
N2 C17 H17B 110.8 . . ?
C16 C17 H17B 110.8 . . ?
H17A C17 H17B 108.9 . . ?
N2 C18 C19 117.0(5) . . ?
N2 C18 H18A 108 . . ?
C19 C18 H18A 108 . . ?
N2 C18 H18B 108 . . ?
C19 C18 H18B 108 . . ?
H18A C18 H18B 107.3 . . ?
C20 C19 C18 109.5(6) . . ?
C20 C19 H19A 109.8 . . ?
C18 C19 H19A 109.8 . . ?
C20 C19 H19B 109.8 . . ?
C18 C19 H19B 109.8 . . ?
H19A C19 H19B 108.2 . . ?
O6 C20 N3 122.6(9) . . ?
O6 C20 C19 122.9(8) . . ?
N3 C20 C19 114.4(8) . . ?
C26 C21 C22 120.2(8) . . ?
C26 C21 P52 121.0(7) . . ?
C22 C21 P52 118.7(6) . . ?
C23 C22 C21 119.5(7) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C24 C23 C22 119.2(8) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C25 C24 C23 121.8(8) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C24 C25 C26 119.0(8) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C21 C26 C25 120.4(8) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 C32 118.0(8) . . ?
C28 C27 P52 125.2(7) . . ?
C32 C27 P52 116.7(6) . . ?
C27 C28 C29 121.2(8) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C30 C29 C28 119.9(9) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 120.4(9) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C32 C31 C30 119.5(8) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C31 C32 C27 121.0(8) . . ?
C31 C32 H32 119.5 . . ?
C27 C32 H32 119.5 . . ?
C34 C33 P52 114.5(4) . . ?
N4 C34 C33 113.5(5) . . ?
N4 C34 C35 103.3(5) . . ?
C33 C34 C35 114.4(5) . . ?
N4 C34 H34 108.4 . . ?
C33 C34 H34 108.4 . . ?
C35 C34 H34 108.4 . . ?
C36 C35 C34 103.8(5) . . ?
C36 C35 H35A 111 . . ?
C34 C35 H35A 111 . . ?
C36 C35 H35B 111 . . ?
C34 C35 H35B 111 . . ?
H35A C35 H35B 109 . . ?
C37 C36 C35 106.5(6) . . ?
C37 C36 H36A 110.4 . . ?
C35 C36 H36A 110.4 . . ?
C37 C36 H36B 110.4 . . ?
C35 C36 H36B 110.4 . . ?
H36A C36 H36B 108.6 . . ?
N4 C37 C36 108.4(5) . . ?
N4 C37 H37A 110 . . ?
C36 C37 H37A 110 . . ?
N4 C37 H37B 110 . . ?
C36 C37 H37B 110 . . ?
H37A C37 H37B 108.4 . . ?
N4 C38 C39 109.7(5) . . ?
N4 C38 H38A 109.7 . . ?
C39 C38 H38A 109.7 . . ?
N4 C38 H38B 109.7 . . ?
C39 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
C40 C39 C38 114.8(7) . . ?
C40 C39 H39A 108.6 . . ?
C38 C39 H39A 108.6 . . ?
C40 C39 H39B 108.6 . . ?
C38 C39 H39B 108.6 . . ?
H39A C39 H39B 107.5 . . ?
O3 C40 N1 125.4(9) . . ?
O3 C40 C39 122.7(8) . . ?
N1 C40 C39 111.9(7) . . ?
F2 C41 F1 106.7(10) . . ?
F2 C41 F3 108.0(9) . . ?
F1 C41 F3 107.9(9) . . ?
F2 C41 S51 114.8(7) . . ?
F1 C41 S51 110.9(7) . . ?
F3 C41 S51 108.4(7) . . ?
F6 C42 F4 107.8(9) . . ?
F6 C42 F5 108.1(10) . . ?
F4 C42 F5 106.6(9) . . ?
F6 C42 S1 112.6(8) . . ?
F4 C42 S1 110.2(7) . . ?
F5 C42 S1 111.2(7) . . ?
C106 C101 C102 119.3(11) . . ?
C106 C101 H101 120.4 . . ?
C102 C101 H101 120.4 . . ?
C101 C102 C103 118.9(10) . . ?
C101 C102 H102 120.6 . . ?
C103 C102 H102 120.6 . . ?
C104 C103 C102 119.4(10) . . ?
C104 C103 H103 120.3 . . ?
C102 C103 H103 120.3 . . ?
C103 C104 C105 123.0(10) . . ?
C103 C104 H104 118.5 . . ?
C105 C104 H104 118.5 . . ?
C104 C105 C106 119.2(10) . . ?
C104 C105 H105 120.4 . . ?
C106 C105 H105 120.4 . . ?
C105 C106 C101 120.3(10) . . ?
C105 C106 H106 119.9 . . ?
C101 C106 H106 119.9 . . ?
C116 C111 C112 122.6(13) . . ?
C116 C111 H111 118.7 . . ?
C112 C111 H111 118.7 . . ?
C111 C112 C113 116.5(13) . . ?
C111 C112 H112 121.8 . . ?
C113 C112 H112 121.8 . . ?
C114 C113 C112 120.3(13) . . ?
C114 C113 H113 119.8 . . ?
C112 C113 H113 119.8 . . ?
C115 C114 C113 119.3(13) . . ?
C115 C114 H114 120.4 . . ?
C113 C114 H114 120.4 . . ?
C114 C115 C116 121.2(12) . . ?
C114 C115 H115 119.4 . . ?
C116 C115 H115 119.4 . . ?
C111 C116 C115 119.6(12) . . ?
C111 C116 H116 120.2 . . ?
C115 C116 H116 120.2 . . ?
C122 C121 C126 116.2(12) . . ?
C122 C121 H121 121.9 . . ?
C126 C121 H121 121.9 . . ?
C123 C122 C121 122.6(12) . . ?
C123 C122 H122 118.7 . . ?
C121 C122 H122 118.7 . . ?
C122 C123 C124 119.0(11) . . ?
C122 C123 H123 120.5 . . ?
C124 C123 H123 120.5 . . ?
C125 C124 C123 120.1(11) . . ?
C125 C124 H124 119.9 . . ?
C123 C124 H124 119.9 . . ?
C126 C125 C124 119.1(11) . . ?
C126 C125 H125 120.4 . . ?
C124 C125 H125 120.4 . . ?
C125 C126 C121 122.4(11) . . ?
C125 C126 H126 118.8 . . ?
C121 C126 H126 118.8 . . ?
C136 C131 C132 120.5(14) . . ?
C136 C131 H131 119.8 . . ?
C132 C131 H131 119.8 . . ?
C133 C132 C131 120.5(14) . . ?
C133 C132 H132 119.8 . . ?
C131 C132 H132 119.8 . . ?
C132 C133 C134 120.7(12) . . ?
C132 C133 H133 119.7 . . ?
C134 C133 H133 119.7 . . ?
C135 C134 C133 119.1(14) . . ?
C135 C134 H134 120.4 . . ?
C133 C134 H134 120.4 . . ?
C134 C135 C136 117.8(14) . . ?
C134 C135 H135 121.1 . . ?
C136 C135 H135 121.1 . . ?
C131 C136 C135 121.4(14) . . ?
C131 C136 H136 119.3 . . ?
C135 C136 H136 119.3 . . ?
C146 C141 C142 117.9(16) . . ?
C146 C141 H141 121 . . ?
C142 C141 H141 121 . . ?
C143 C142 C141 119.0(15) . . ?
C143 C142 H142 120.5 . . ?
C141 C142 H142 120.5 . . ?
C142 C143 C144 123.7(15) . . ?
C142 C143 H143 118.1 . . ?
C144 C143 H143 118.1 . . ?
C145 C144 C143 117.1(15) . . ?
C145 C144 H144 121.4 . . ?
C143 C144 H144 121.4 . . ?
C144 C145 C146 122.2(15) . . ?
C144 C145 H145 118.9 . . ?
C146 C145 H145 118.9 . . ?
C145 C146 C141 120.0(17) . . ?
C145 C146 H146 120 . . ?
C141 C146 H146 120 . . ?
N1 Au1 P1 173.9(2) . . ?
N3 Au52 P52 177.4(2) . . ?
C40 N1 S1 120.8(7) . . ?
C40 N1 Au1 122.8(6) . . ?
S1 N1 Au1 116.4(4) . . ?
C18 N2 C14 116.0(5) . . ?
C18 N2 C17 114.4(5) . . ?
C14 N2 C17 104.3(5) . . ?
C20 N3 S51 119.3(6) . . ?
C20 N3 Au52 125.5(6) . . ?
S51 N3 Au52 114.5(4) . . ?
C38 N4 C37 114.1(5) . . ?
C38 N4 C34 112.9(4) . . ?
C37 N4 C34 106.6(5) . . ?
C1 P1 C13 107.7(3) . . ?
C1 P1 C7 105.4(4) . . ?
C13 P1 C7 108.1(4) . . ?
C1 P1 Au1 114.3(3) . . ?
C13 P1 Au1 109.5(2) . . ?
C7 P1 Au1 111.7(3) . . ?
C27 P52 C21 104.1(4) . . ?
C27 P52 C33 109.9(4) . . ?
C21 P52 C33 102.5(3) . . ?
C27 P52 Au52 110.2(3) . . ?
C21 P52 Au52 112.8(3) . . ?
C33 P52 Au52 116.6(2) . . ?
O1 S1 O2 120.5(5) . . ?
O1 S1 N1 114.7(4) . . ?
O2 S1 N1 106.8(4) . . ?
O1 S1 C42 105.2(5) . . ?
O2 S1 C42 103.3(5) . . ?
N1 S1 C42 104.7(5) . . ?
O4 S51 O5 118.8(5) . . ?
O4 S51 N3 107.5(4) . . ?
O5 S51 N3 114.0(4) . . ?
O4 S51 C41 104.4(5) . . ?
O5 S51 C41 104.8(4) . . ?
N3 S51 C41 106.2(5) . . ?
# END of CIF


data_V03MB93
_database_code_depnum_ccdc_archive 'CCDC 916508'
#TrackingRef 'web_deposit_cif_file_0_EddyViseux_1355918934.V03MB93.cif'
_audit_creation_date             2012-12-13T15:11:38-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#
_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C46 H54 Au2 F6 N4 O6 P2 S2'
_chemical_formula_sum            'C46 H54 Au2 F6 N4 O6 P2 S2'
_chemical_formula_weight         1392.96
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration ad
#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
_cell_length_a                   10.4641(2)
_cell_length_b                   17.3566(5)
_cell_length_c                   14.2244(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.8610(10)
_cell_angle_gamma                90
_cell_volume                     2583.16(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    16803
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_wavelength     0.71073
#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#
_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1360
_exptl_special_details           
;
?
;
#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#
_exptl_absorpt_coefficient_mu    5.887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.5334
_exptl_absorpt_correction_T_max  0.6484
#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      -0.412969E-1
_diffrn_orient_matrix_ub_12      0.468993E-1
_diffrn_orient_matrix_ub_13      -0.277463E-1
_diffrn_orient_matrix_ub_21      -0.638734E-1
_diffrn_orient_matrix_ub_22      0
_diffrn_orient_matrix_ub_23      0.515908E-1
_diffrn_orient_matrix_ub_31      0.578745E-1
_diffrn_orient_matrix_ub_32      0.334655E-1
_diffrn_orient_matrix_ub_33      0.388843E-1
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.073
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_number            33846
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.44
_diffrn_reflns_theta_max         27.06
_diffrn_reflns_theta_full        27.06
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_reflns_number_total             11184
_reflns_number_gt                9581
_reflns_threshold_expression     >2sigma(I)
#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
#----------------------------------------------------------------------------#
# STRUCTURE SOLUTION
#----------------------------------------------------------------------------#
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#
_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^)+(0.0428P)^2^+11.9121P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11184
_refine_ls_number_parameters     613
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1107
_refine_ls_wR_factor_gt          0.1053
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.048(11)
_refine_diff_density_max         2.914
_refine_diff_density_min         -1.327
_refine_diff_density_rms         0.18
#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#
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 0 '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 0.006 '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'
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 0.2932(14) 0.7027(6) 0.1182(8) 0.036(3) Uani 1 1 d . . .
C2 C 0.2521(11) 0.6661(7) -0.1116(9) 0.031(3) Uani 1 1 d . . .
C3 C 0.1765(11) 0.6187(9) -0.1804(10) 0.038(3) Uani 1 1 d . . .
H3A H 0.1199 0.6532 -0.2176 0.046 Uiso 1 1 calc R . .
H3B H 0.1217 0.5826 -0.1453 0.046 Uiso 1 1 calc R . .
C4 C 0.2588(11) 0.5732(8) -0.2467(9) 0.033(3) Uani 1 1 d . . .
H4A H 0.3163 0.5386 -0.2104 0.04 Uiso 1 1 calc R . .
H4B H 0.3122 0.6087 -0.2839 0.04 Uiso 1 1 calc R . .
C5 C 0.1718(11) 0.5251(7) -0.3136(8) 0.031(3) Uani 1 1 d . . .
H5A H 0.1271 0.4855 -0.2762 0.037 Uiso 1 1 calc R . .
H5B H 0.1061 0.5594 -0.3418 0.037 Uiso 1 1 calc R . .
C6 C 0.2433(11) 0.4856(7) -0.3915(8) 0.030(3) Uani 1 1 d . . .
H6A H 0.2859 0.5251 -0.4304 0.035 Uiso 1 1 calc R . .
H6B H 0.3103 0.4521 -0.3637 0.035 Uiso 1 1 calc R . .
C7 C 0.2231(11) 0.3826(7) -0.5128(8) 0.028(3) Uani 1 1 d . . .
H7 H 0.1533 0.3533 -0.5456 0.034 Uiso 1 1 calc R . .
C8 C 0.3026(10) 0.3240(6) -0.4612(8) 0.027(3) Uani 1 1 d . . .
H8A H 0.3768 0.3499 -0.4309 0.032 Uiso 1 1 calc R . .
H8B H 0.3356 0.2859 -0.5066 0.032 Uiso 1 1 calc R . .
C9 C 0.2872(14) 0.4319(7) -0.5884(8) 0.040(3) Uani 1 1 d . . .
H9A H 0.3023 0.4018 -0.6463 0.048 Uiso 1 1 calc R . .
H9B H 0.3692 0.4537 -0.5652 0.048 Uiso 1 1 calc R . .
C10 C 0.1861(14) 0.4955(8) -0.6052(8) 0.047(3) Uani 1 1 d . . .
H10A H 0.2268 0.5469 -0.6071 0.056 Uiso 1 1 calc R . .
H10B H 0.139 0.4868 -0.6651 0.056 Uiso 1 1 calc R . .
C11 C 0.0958(11) 0.4893(7) -0.5214(8) 0.032(3) Uani 1 1 d . . .
H11A H 0.0796 0.541 -0.4945 0.038 Uiso 1 1 calc R . .
H11B H 0.013 0.4666 -0.5416 0.038 Uiso 1 1 calc R . .
C12 C -0.2936(11) 0.8263(7) -0.1380(7) 0.024(2) Uani 1 1 d . . .
C13 C -0.2076(11) 0.8885(7) -0.1465(8) 0.027(3) Uani 1 1 d . . .
H13 H -0.1179 0.8803 -0.1469 0.033 Uiso 1 1 calc R . .
C14 C -0.2597(14) 0.9625(7) -0.1543(10) 0.040(3) Uani 1 1 d . . .
H14 H -0.2043 1.0055 -0.1603 0.048 Uiso 1 1 calc R . .
C15 C -0.3866(13) 0.9737(8) -0.1534(10) 0.044(4) Uani 1 1 d . . .
H15 H -0.4189 1.0247 -0.1585 0.052 Uiso 1 1 calc R . .
C16 C -0.4718(12) 0.9133(8) -0.1453(9) 0.037(3) Uani 1 1 d . . .
H16 H -0.5613 0.9224 -0.145 0.045 Uiso 1 1 calc R . .
C17 C -0.4236(11) 0.8386(7) -0.1377(9) 0.031(3) Uani 1 1 d . . .
H17 H -0.4805 0.7962 -0.1322 0.037 Uiso 1 1 calc R . .
C18 C -0.2576(10) 0.6848(7) -0.2371(8) 0.025(3) Uani 1 1 d . . .
C19 C -0.1598(9) 0.6791(7) -0.2986(8) 0.023(2) Uani 1 1 d . . .
H19 H -0.0784 0.6995 -0.2815 0.028 Uiso 1 1 calc R . .
C20 C -0.1763(13) 0.6435(8) -0.3873(8) 0.038(3) Uani 1 1 d . . .
H20 H -0.1066 0.639 -0.429 0.045 Uiso 1 1 calc R . .
C21 C -0.2971(12) 0.6152(8) -0.4126(9) 0.035(3) Uani 1 1 d . . .
H21 H -0.3092 0.5891 -0.4708 0.042 Uiso 1 1 calc R . .
C22 C -0.3985(11) 0.6252(7) -0.3531(8) 0.029(3) Uani 1 1 d . . .
H22 H -0.4819 0.6105 -0.3735 0.034 Uiso 1 1 calc R . .
C23 C -0.3813(11) 0.6558(8) -0.2655(9) 0.032(3) Uani 1 1 d . . .
H23 H -0.4507 0.658 -0.2233 0.039 Uiso 1 1 calc R . .
C51 C -0.3001(17) 0.2965(11) -0.6155(14) 0.070(5) Uani 1 1 d U . .
C52 C -0.2743(9) 0.3315(8) -0.3905(9) 0.028(3) Uani 1 1 d . . .
C53 C -0.2037(11) 0.3853(8) -0.3207(10) 0.036(3) Uani 1 1 d . . .
H53A H -0.1403 0.3543 -0.2849 0.043 Uiso 1 1 calc R . .
H53B H -0.1559 0.4239 -0.3574 0.043 Uiso 1 1 calc R . .
C54 C -0.2860(12) 0.4275(7) -0.2515(9) 0.034(3) Uani 1 1 d . . .
H54A H -0.3345 0.3897 -0.214 0.041 Uiso 1 1 calc R . .
H54B H -0.3482 0.4603 -0.286 0.041 Uiso 1 1 calc R . .
C55 C -0.2053(10) 0.4772(7) -0.1863(9) 0.029(3) Uani 1 1 d . . .
H55A H -0.1653 0.5188 -0.2232 0.035 Uiso 1 1 calc R . .
H55B H -0.1359 0.4454 -0.1584 0.035 Uiso 1 1 calc R . .
C56 C -0.2823(11) 0.5128(7) -0.1078(8) 0.030(3) Uani 1 1 d . . .
H56A H -0.3541 0.5425 -0.1357 0.036 Uiso 1 1 calc R . .
H56B H -0.3189 0.4711 -0.0692 0.036 Uiso 1 1 calc R . .
C57 C -0.2805(11) 0.6150(6) 0.0149(8) 0.026(2) Uani 1 1 d . . .
H57 H -0.3534 0.5843 0.04 0.031 Uiso 1 1 calc R . .
C58 C -0.3367(10) 0.6837(7) -0.0375(8) 0.024(2) Uani 1 1 d . . .
H58A H -0.361 0.7233 0.009 0.029 Uiso 1 1 calc R . .
H58B H -0.4159 0.6669 -0.0706 0.029 Uiso 1 1 calc R . .
C59 C -0.1916(12) 0.6326(7) 0.0959(8) 0.039(3) Uani 1 1 d . . .
H59A H -0.1528 0.6842 0.0881 0.047 Uiso 1 1 calc R . .
H59B H -0.2384 0.6317 0.1558 0.047 Uiso 1 1 calc R . .
C60 C -0.0905(16) 0.5714(9) 0.0957(10) 0.068(5) Uani 1 1 d . . .
H60A H -0.0046 0.5948 0.09 0.081 Uiso 1 1 calc R . .
H60B H -0.0926 0.541 0.1545 0.081 Uiso 1 1 calc R . .
C61 C -0.1194(14) 0.5226(9) 0.0145(11) 0.052(4) Uani 1 1 d . . .
H61A H -0.0398 0.5101 -0.0191 0.063 Uiso 1 1 calc R . .
H61B H -0.1588 0.4737 0.0354 0.063 Uiso 1 1 calc R . .
C62 C 0.2446(9) 0.3214(6) -0.2588(7) 0.018(2) Uani 1 1 d . . .
C63 C 0.1458(10) 0.3337(7) -0.1967(8) 0.026(3) Uani 1 1 d . . .
H63 H 0.0616 0.3175 -0.2128 0.031 Uiso 1 1 calc R . .
C64 C 0.1694(11) 0.3690(7) -0.1120(9) 0.032(3) Uani 1 1 d . . .
H64 H 0.1019 0.3783 -0.0695 0.038 Uiso 1 1 calc R . .
C65 C 0.2925(12) 0.3905(8) -0.0898(8) 0.031(3) Uani 1 1 d . . .
H65 H 0.3087 0.4159 -0.0316 0.037 Uiso 1 1 calc R . .
C66 C 0.3907(12) 0.3772(8) -0.1470(9) 0.040(3) Uani 1 1 d . . .
H66 H 0.4751 0.3924 -0.1299 0.047 Uiso 1 1 calc R . .
C67 C 0.3648(11) 0.3401(8) -0.2333(9) 0.031(3) Uani 1 1 d . . .
H67 H 0.4332 0.328 -0.2739 0.037 Uiso 1 1 calc R . .
C68 C 0.2789(11) 0.1793(7) -0.3606(8) 0.027(3) Uani 1 1 d . . .
C69 C 0.1996(12) 0.1159(7) -0.3489(9) 0.030(3) Uani 1 1 d . . .
H69 H 0.1097 0.1236 -0.3479 0.036 Uiso 1 1 calc R . .
C70 C 0.2468(12) 0.0430(7) -0.3387(9) 0.033(3) Uani 1 1 d . . .
H70 H 0.1901 0.0005 -0.3326 0.04 Uiso 1 1 calc R . .
C71 C 0.3780(13) 0.0312(8) -0.3372(10) 0.039(3) Uani 1 1 d . . .
H71 H 0.4114 -0.0192 -0.3288 0.047 Uiso 1 1 calc R . .
C72 C 0.4600(12) 0.0925(8) -0.3480(10) 0.043(4) Uani 1 1 d . . .
H72 H 0.5497 0.0844 -0.3488 0.052 Uiso 1 1 calc R . .
C73 C 0.4105(12) 0.1660(8) -0.3577(9) 0.035(3) Uani 1 1 d . . .
H73 H 0.4674 0.2084 -0.3625 0.042 Uiso 1 1 calc R . .
Au1 Au -0.02337(3) 0.72464(2) -0.08346(3) 0.02372(11) Uani 1 1 d . . .
Au51 Au 0.00247(3) 0.275211(18) -0.40897(3) 0.02233(11) Uani 1 1 d . . .
F1 F 0.3236(11) 0.7402(7) 0.1929(6) 0.083(3) Uani 1 1 d . . .
F2 F 0.2100(14) 0.6547(8) 0.1416(10) 0.123(5) Uani 1 1 d . . .
F3 F 0.3947(14) 0.6667(9) 0.0926(8) 0.127(6) Uani 1 1 d . . .
F51 F -0.2134(17) 0.3501(8) -0.6331(10) 0.144(7) Uani 1 1 d . . .
F52 F -0.3190(10) 0.2590(6) -0.6957(6) 0.073(3) Uani 1 1 d . . .
F53 F -0.4061(14) 0.3325(9) -0.5980(8) 0.123(6) Uani 1 1 d . . .
N1 N 0.1722(8) 0.7116(8) -0.0551(7) 0.031(3) Uani 1 1 d . . .
N2 N 0.1590(9) 0.4396(5) -0.4511(6) 0.028(2) Uani 1 1 d . . .
N51 N -0.1910(9) 0.2845(8) -0.4420(7) 0.030(2) Uani 1 1 d . . .
N52 N -0.2064(8) 0.5637(5) -0.0470(7) 0.026(2) Uani 1 1 d . . .
O1 O 0.1291(7) 0.8072(5) 0.0692(6) 0.037(2) Uani 1 1 d . . .
O2 O 0.3430(8) 0.8109(5) -0.0022(6) 0.037(2) Uani 1 1 d . . .
O3 O 0.3654(7) 0.6644(6) -0.1040(7) 0.049(3) Uani 1 1 d . . .
O51 O -0.1413(8) 0.1896(6) -0.5638(7) 0.045(3) Uani 1 1 d . . .
O52 O -0.3574(9) 0.1877(6) -0.5007(7) 0.056(3) Uani 1 1 d . . .
O53 O -0.3886(7) 0.3323(6) -0.3992(6) 0.042(2) Uani 1 1 d . . .
P1 P -0.2310(2) 0.7281(3) -0.1233(2) 0.0233(6) Uani 1 1 d . . .
P51 P 0.2104(2) 0.2740(2) -0.37149(18) 0.0197(5) Uani 1 1 d . . .
S5 S -0.2470(2) 0.2316(2) -0.52356(19) 0.0255(6) Uani 1 1 d . . .
S6 S 0.2324(2) 0.7691(2) 0.0254(2) 0.0291(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
C1 0.077(9) 0.010(5) 0.021(6) -0.006(4) -0.012(6) 0.002(5)
C2 0.036(7) 0.018(6) 0.038(7) -0.007(5) 0.004(5) -0.007(5)
C3 0.024(6) 0.050(9) 0.041(8) -0.025(7) 0.000(5) 0.006(6)
C4 0.031(6) 0.035(8) 0.033(7) -0.010(6) 0.003(5) 0.011(5)
C5 0.035(6) 0.023(6) 0.034(7) -0.002(5) 0.014(5) -0.002(5)
C6 0.039(7) 0.029(7) 0.021(6) 0.007(5) 0.001(5) 0.000(5)
C7 0.031(6) 0.037(7) 0.016(6) -0.004(5) 0.003(5) 0.006(5)
C8 0.032(6) 0.011(5) 0.038(7) -0.011(5) 0.007(5) 0.000(4)
C9 0.062(9) 0.033(7) 0.026(6) 0.000(5) 0.012(6) 0.008(6)
C10 0.070(9) 0.051(8) 0.019(6) 0.007(5) 0.009(6) 0.021(7)
C11 0.035(6) 0.025(6) 0.035(7) 0.005(5) -0.008(5) 0.006(5)
C12 0.036(6) 0.024(6) 0.013(6) -0.001(5) 0.000(5) -0.005(5)
C13 0.034(6) 0.031(7) 0.016(6) -0.010(5) -0.001(5) 0.002(5)
C14 0.064(9) 0.016(7) 0.041(8) 0.008(6) 0.003(7) -0.008(6)
C15 0.054(9) 0.036(8) 0.041(8) 0.008(6) 0.009(7) 0.001(6)
C16 0.037(7) 0.033(8) 0.042(8) 0.002(6) -0.007(6) 0.015(5)
C17 0.031(6) 0.023(7) 0.039(8) -0.004(5) 0.000(5) -0.007(5)
C18 0.018(5) 0.024(6) 0.032(7) -0.008(5) 0.005(5) 0.008(4)
C19 0.014(5) 0.034(7) 0.023(6) 0.008(5) -0.003(4) -0.004(4)
C20 0.055(8) 0.042(8) 0.016(6) 0.004(5) 0.004(6) 0.004(6)
C21 0.039(7) 0.042(9) 0.022(7) 0.012(6) -0.004(6) -0.006(6)
C22 0.026(6) 0.036(7) 0.024(7) -0.007(5) -0.001(5) 0.005(5)
C23 0.028(6) 0.041(8) 0.028(7) 0.006(6) 0.006(5) 0.004(5)
C51 0.074(6) 0.068(7) 0.067(7) -0.001(5) 0.000(5) 0.000(4)
C52 0.011(5) 0.036(7) 0.038(7) -0.012(6) 0.007(5) 0.003(5)
C53 0.027(6) 0.039(8) 0.042(8) -0.017(6) 0.007(6) -0.001(5)
C54 0.041(7) 0.028(7) 0.034(7) -0.012(6) 0.008(6) 0.002(5)
C55 0.026(6) 0.025(6) 0.036(7) -0.010(5) 0.005(5) -0.003(5)
C56 0.041(7) 0.018(6) 0.030(6) -0.006(5) 0.004(5) -0.004(5)
C57 0.036(6) 0.018(5) 0.023(6) -0.007(4) 0.005(5) -0.003(5)
C58 0.028(6) 0.026(6) 0.019(6) 0.002(5) 0.005(4) 0.000(5)
C59 0.061(8) 0.030(6) 0.026(6) -0.005(5) -0.002(6) 0.003(6)
C60 0.084(12) 0.072(11) 0.046(9) -0.016(8) -0.022(8) 0.033(9)
C61 0.068(9) 0.036(8) 0.053(9) -0.006(7) -0.010(7) 0.023(7)
C62 0.026(5) 0.016(6) 0.013(5) -0.004(4) -0.002(4) -0.002(4)
C63 0.028(6) 0.029(6) 0.021(6) -0.006(5) -0.002(5) 0.003(5)
C64 0.025(6) 0.034(7) 0.037(7) -0.008(6) 0.004(5) -0.002(5)
C65 0.048(7) 0.034(8) 0.011(6) -0.012(5) -0.003(5) 0.002(6)
C66 0.039(7) 0.057(9) 0.022(7) 0.005(6) -0.006(6) -0.014(6)
C67 0.033(6) 0.036(8) 0.024(7) -0.001(5) 0.002(5) -0.004(5)
C68 0.032(6) 0.024(6) 0.025(7) 0.001(5) 0.005(5) 0.010(5)
C69 0.035(6) 0.030(7) 0.024(7) 0.005(5) 0.003(5) -0.007(5)
C70 0.050(8) 0.025(7) 0.024(7) 0.000(5) -0.004(6) -0.004(5)
C71 0.055(8) 0.021(7) 0.043(8) -0.004(6) -0.003(6) 0.015(6)
C72 0.029(6) 0.044(9) 0.056(9) -0.008(7) -0.004(6) 0.006(6)
C73 0.039(7) 0.033(8) 0.032(7) 0.002(6) 0.003(6) 0.013(6)
Au1 0.01869(17) 0.0266(2) 0.0259(2) -0.0052(2) 0.00167(16) -0.00039(18)
Au51 0.01864(17) 0.0228(2) 0.0256(2) -0.00451(19) 0.00172(15) 0.00005(17)
F1 0.138(9) 0.067(9) 0.042(5) -0.005(5) -0.029(6) 0.009(6)
F2 0.149(11) 0.096(11) 0.123(11) 0.047(9) -0.062(9) -0.066(9)
F3 0.166(12) 0.152(12) 0.063(7) 0.038(8) 0.018(8) 0.127(11)
F51 0.229(16) 0.087(10) 0.113(11) 0.067(9) -0.061(11) -0.089(11)
F52 0.126(8) 0.050(8) 0.041(5) -0.013(4) -0.011(5) 0.020(5)
F53 0.167(12) 0.140(11) 0.061(7) -0.006(8) -0.011(8) 0.115(10)
N1 0.020(4) 0.037(8) 0.037(6) -0.012(5) -0.001(4) 0.006(5)
N2 0.035(5) 0.027(5) 0.021(5) -0.007(4) 0.006(4) 0.000(4)
N51 0.029(5) 0.025(6) 0.035(6) 0.000(5) -0.008(4) -0.007(5)
N52 0.032(5) 0.018(5) 0.028(5) -0.003(4) 0.003(4) 0.007(4)
O1 0.031(4) 0.036(5) 0.042(5) -0.023(4) -0.009(4) 0.007(3)
O2 0.035(4) 0.029(5) 0.047(6) -0.009(4) 0.002(4) -0.017(4)
O3 0.021(4) 0.072(7) 0.056(6) -0.033(5) -0.004(4) 0.012(4)
O51 0.031(4) 0.059(7) 0.046(6) -0.029(5) 0.004(4) 0.005(4)
O52 0.042(5) 0.075(8) 0.052(7) -0.006(5) 0.011(5) -0.023(5)
O53 0.017(4) 0.054(6) 0.055(6) -0.023(5) 0.002(4) -0.001(4)
P1 0.0172(12) 0.0258(16) 0.0271(15) -0.0046(16) 0.0014(10) 0.0012(15)
P51 0.0166(11) 0.0209(14) 0.0216(13) -0.0037(16) 0.0001(10) 0.0020(15)
S5 0.0250(12) 0.0220(16) 0.0294(15) -0.0079(14) -0.0034(11) -0.0003(12)
S6 0.0238(12) 0.0291(17) 0.0344(16) -0.0096(16) -0.0016(11) 0.0004(14)
#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#
_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 F2 1.254(16) . ?
C1 F1 1.282(15) . ?
C1 F3 1.289(16) . ?
C1 S6 1.858(12) . ?
C2 O3 1.190(13) . ?
C2 N1 1.411(15) . ?
C2 C3 1.494(18) . ?
C3 C4 1.510(16) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C4 C5 1.551(18) . ?
C4 H4A 0.99 . ?
C4 H4B 0.99 . ?
C5 C6 1.511(15) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 N2 1.453(15) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C7 N2 1.489(14) . ?
C7 C8 1.498(16) . ?
C7 C9 1.536(16) . ?
C7 H7 1 . ?
C8 P51 1.830(11) . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
C9 C10 1.546(17) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 C11 1.536(16) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C11 N2 1.471(14) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 C17 1.377(16) . ?
C12 C13 1.411(16) . ?
C12 P1 1.838(13) . ?
C13 C14 1.399(18) . ?
C13 H13 0.95 . ?
C14 C15 1.343(19) . ?
C14 H14 0.95 . ?
C15 C16 1.382(19) . ?
C15 H15 0.95 . ?
C16 C17 1.394(17) . ?
C16 H16 0.95 . ?
C17 H17 0.95 . ?
C18 C19 1.360(13) . ?
C18 C23 1.441(16) . ?
C18 P1 1.802(12) . ?
C19 C20 1.412(17) . ?
C19 H19 0.95 . ?
C20 C21 1.398(19) . ?
C20 H20 0.95 . ?
C21 C22 1.379(16) . ?
C21 H21 0.95 . ?
C22 C23 1.365(17) . ?
C22 H22 0.95 . ?
C23 H23 0.95 . ?
C51 F53 1.300(19) . ?
C51 F52 1.33(2) . ?
C51 F51 1.33(2) . ?
C51 S5 1.81(2) . ?
C52 O53 1.201(12) . ?
C52 N51 1.407(15) . ?
C52 C53 1.542(18) . ?
C53 C54 1.508(16) . ?
C53 H53A 0.99 . ?
C53 H53B 0.99 . ?
C54 C55 1.515(17) . ?
C54 H54A 0.99 . ?
C54 H54B 0.99 . ?
C55 C56 1.518(15) . ?
C55 H55A 0.99 . ?
C55 H55B 0.99 . ?
C56 N52 1.462(15) . ?
C56 H56A 0.99 . ?
C56 H56B 0.99 . ?
C57 N52 1.480(13) . ?
C57 C59 1.500(16) . ?
C57 C58 1.520(16) . ?
C57 H57 1 . ?
C58 P1 1.829(10) . ?
C58 H58A 0.99 . ?
C58 H58B 0.99 . ?
C59 C60 1.499(18) . ?
C59 H59A 0.99 . ?
C59 H59B 0.99 . ?
C60 C61 1.46(2) . ?
C60 H60A 0.99 . ?
C60 H60B 0.99 . ?
C61 N52 1.443(16) . ?
C61 H61A 0.99 . ?
C61 H61B 0.99 . ?
C62 C67 1.344(15) . ?
C62 C63 1.386(13) . ?
C62 P51 1.832(11) . ?
C63 C64 1.371(16) . ?
C63 H63 0.95 . ?
C64 C65 1.374(17) . ?
C64 H64 0.95 . ?
C65 C66 1.340(16) . ?
C65 H65 0.95 . ?
C66 C67 1.409(18) . ?
C66 H66 0.95 . ?
C67 H67 0.95 . ?
C68 C69 1.390(17) . ?
C68 C73 1.396(15) . ?
C68 P51 1.799(12) . ?
C69 C70 1.366(18) . ?
C69 H69 0.95 . ?
C70 C71 1.389(18) . ?
C70 H70 0.95 . ?
C71 C72 1.376(19) . ?
C71 H71 0.95 . ?
C72 C73 1.383(19) . ?
C72 H72 0.95 . ?
C73 H73 0.95 . ?
Au1 N1 2.092(9) . ?
Au1 P1 2.238(3) . ?
Au51 N51 2.078(9) . ?
Au51 P51 2.232(2) . ?
N1 S6 1.638(11) . ?
N51 S5 1.585(11) . ?
O1 S6 1.420(8) . ?
O2 S6 1.425(8) . ?
O51 S5 1.450(8) . ?
O52 S5 1.425(9) . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F2 C1 F1 106.3(12) . . ?
F2 C1 F3 109.4(14) . . ?
F1 C1 F3 106.6(13) . . ?
F2 C1 S6 111.7(11) . . ?
F1 C1 S6 110.6(8) . . ?
F3 C1 S6 112.0(9) . . ?
O3 C2 N1 124.0(12) . . ?
O3 C2 C3 124.3(11) . . ?
N1 C2 C3 111.7(10) . . ?
C2 C3 C4 113.3(10) . . ?
C2 C3 H3A 108.9 . . ?
C4 C3 H3A 108.9 . . ?
C2 C3 H3B 108.9 . . ?
C4 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C3 C4 C5 109.2(10) . . ?
C3 C4 H4A 109.8 . . ?
C5 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
C5 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
C6 C5 C4 113.7(9) . . ?
C6 C5 H5A 108.8 . . ?
C4 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
C4 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
N2 C6 C5 112.0(10) . . ?
N2 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
N2 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
N2 C7 C8 114.4(9) . . ?
N2 C7 C9 104.3(9) . . ?
C8 C7 C9 118.4(9) . . ?
N2 C7 H7 106.3 . . ?
C8 C7 H7 106.3 . . ?
C9 C7 H7 106.3 . . ?
C7 C8 P51 111.7(7) . . ?
C7 C8 H8A 109.3 . . ?
P51 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
P51 C8 H8B 109.3 . . ?
H8A C8 H8B 108 . . ?
C7 C9 C10 101.6(10) . . ?
C7 C9 H9A 111.5 . . ?
C10 C9 H9A 111.5 . . ?
C7 C9 H9B 111.5 . . ?
C10 C9 H9B 111.5 . . ?
H9A C9 H9B 109.3 . . ?
C11 C10 C9 105.0(9) . . ?
C11 C10 H10A 110.8 . . ?
C9 C10 H10A 110.8 . . ?
C11 C10 H10B 110.8 . . ?
C9 C10 H10B 110.8 . . ?
H10A C10 H10B 108.8 . . ?
N2 C11 C10 107.0(9) . . ?
N2 C11 H11A 110.3 . . ?
C10 C11 H11A 110.3 . . ?
N2 C11 H11B 110.3 . . ?
C10 C11 H11B 110.3 . . ?
H11A C11 H11B 108.6 . . ?
C17 C12 C13 120.9(11) . . ?
C17 C12 P1 119.6(9) . . ?
C13 C12 P1 119.5(9) . . ?
C14 C13 C12 117.4(11) . . ?
C14 C13 H13 121.3 . . ?
C12 C13 H13 121.3 . . ?
C15 C14 C13 121.1(12) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 122.0(13) . . ?
C14 C15 H15 119 . . ?
C16 C15 H15 119 . . ?
C15 C16 C17 118.6(12) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
C12 C17 C16 120.0(11) . . ?
C12 C17 H17 120 . . ?
C16 C17 H17 120 . . ?
C19 C18 C23 118.4(11) . . ?
C19 C18 P1 120.1(9) . . ?
C23 C18 P1 121.5(8) . . ?
C18 C19 C20 121.6(10) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C21 C20 C19 118.8(11) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C22 C21 C20 120.0(13) . . ?
C22 C21 H21 120 . . ?
C20 C21 H21 120 . . ?
C23 C22 C21 121.1(11) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C18 119.9(10) . . ?
C22 C23 H23 120.1 . . ?
C18 C23 H23 120.1 . . ?
F53 C51 F52 106.5(15) . . ?
F53 C51 F51 106.7(18) . . ?
F52 C51 F51 106.0(15) . . ?
F53 C51 S5 114.5(13) . . ?
F52 C51 S5 110.9(13) . . ?
F51 C51 S5 111.8(14) . . ?
O53 C52 N51 125.2(12) . . ?
O53 C52 C53 121.7(10) . . ?
N51 C52 C53 113.1(9) . . ?
C54 C53 C52 116.2(10) . . ?
C54 C53 H53A 108.2 . . ?
C52 C53 H53A 108.2 . . ?
C54 C53 H53B 108.2 . . ?
C52 C53 H53B 108.2 . . ?
H53A C53 H53B 107.4 . . ?
C53 C54 C55 111.0(10) . . ?
C53 C54 H54A 109.4 . . ?
C55 C54 H54A 109.4 . . ?
C53 C54 H54B 109.4 . . ?
C55 C54 H54B 109.4 . . ?
H54A C54 H54B 108 . . ?
C54 C55 C56 112.6(10) . . ?
C54 C55 H55A 109.1 . . ?
C56 C55 H55A 109.1 . . ?
C54 C55 H55B 109.1 . . ?
C56 C55 H55B 109.1 . . ?
H55A C55 H55B 107.8 . . ?
N52 C56 C55 113.1(9) . . ?
N52 C56 H56A 109 . . ?
C55 C56 H56A 109 . . ?
N52 C56 H56B 109 . . ?
C55 C56 H56B 109 . . ?
H56A C56 H56B 107.8 . . ?
N52 C57 C59 104.8(9) . . ?
N52 C57 C58 112.4(9) . . ?
C59 C57 C58 116.6(9) . . ?
N52 C57 H57 107.5 . . ?
C59 C57 H57 107.5 . . ?
C58 C57 H57 107.5 . . ?
C57 C58 P1 115.1(7) . . ?
C57 C58 H58A 108.5 . . ?
P1 C58 H58A 108.5 . . ?
C57 C58 H58B 108.5 . . ?
P1 C58 H58B 108.5 . . ?
H58A C58 H58B 107.5 . . ?
C60 C59 C57 106.5(10) . . ?
C60 C59 H59A 110.4 . . ?
C57 C59 H59A 110.4 . . ?
C60 C59 H59B 110.4 . . ?
C57 C59 H59B 110.4 . . ?
H59A C59 H59B 108.6 . . ?
C61 C60 C59 105.9(11) . . ?
C61 C60 H60A 110.5 . . ?
C59 C60 H60A 110.5 . . ?
C61 C60 H60B 110.5 . . ?
C59 C60 H60B 110.5 . . ?
H60A C60 H60B 108.7 . . ?
N52 C61 C60 108.3(11) . . ?
N52 C61 H61A 110 . . ?
C60 C61 H61A 110 . . ?
N52 C61 H61B 110 . . ?
C60 C61 H61B 110 . . ?
H61A C61 H61B 108.4 . . ?
C67 C62 C63 119.6(10) . . ?
C67 C62 P51 121.0(8) . . ?
C63 C62 P51 119.3(8) . . ?
C64 C63 C62 120.2(10) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C63 C64 C65 118.6(10) . . ?
C63 C64 H64 120.7 . . ?
C65 C64 H64 120.7 . . ?
C66 C65 C64 122.6(12) . . ?
C66 C65 H65 118.7 . . ?
C64 C65 H65 118.7 . . ?
C65 C66 C67 117.9(11) . . ?
C65 C66 H66 121 . . ?
C67 C66 H66 121 . . ?
C62 C67 C66 120.8(10) . . ?
C62 C67 H67 119.6 . . ?
C66 C67 H67 119.6 . . ?
C69 C68 C73 117.1(11) . . ?
C69 C68 P51 119.7(9) . . ?
C73 C68 P51 123.0(10) . . ?
C70 C69 C68 122.1(11) . . ?
C70 C69 H69 119 . . ?
C68 C69 H69 119 . . ?
C69 C70 C71 119.5(12) . . ?
C69 C70 H70 120.2 . . ?
C71 C70 H70 120.2 . . ?
C72 C71 C70 120.2(12) . . ?
C72 C71 H71 119.9 . . ?
C70 C71 H71 119.9 . . ?
C71 C72 C73 119.4(11) . . ?
C71 C72 H72 120.3 . . ?
C73 C72 H72 120.3 . . ?
C72 C73 C68 121.5(12) . . ?
C72 C73 H73 119.2 . . ?
C68 C73 H73 119.2 . . ?
N1 Au1 P1 174.2(4) . . ?
N51 Au51 P51 176.0(4) . . ?
C2 N1 S6 121.0(8) . . ?
C2 N1 Au1 122.5(8) . . ?
S6 N1 Au1 115.7(6) . . ?
C6 N2 C11 109.7(10) . . ?
C6 N2 C7 115.8(9) . . ?
C11 N2 C7 101.0(8) . . ?
C52 N51 S5 119.5(8) . . ?
C52 N51 Au51 122.4(8) . . ?
S5 N51 Au51 117.9(6) . . ?
C61 N52 C56 113.1(10) . . ?
C61 N52 C57 105.5(9) . . ?
C56 N52 C57 115.6(8) . . ?
C18 P1 C58 109.7(5) . . ?
C18 P1 C12 103.6(5) . . ?
C58 P1 C12 104.4(5) . . ?
C18 P1 Au1 110.6(3) . . ?
C58 P1 Au1 114.5(4) . . ?
C12 P1 Au1 113.4(4) . . ?
C68 P51 C8 106.3(5) . . ?
C68 P51 C62 105.2(5) . . ?
C8 P51 C62 107.4(5) . . ?
C68 P51 Au51 114.5(4) . . ?
C8 P51 Au51 110.5(4) . . ?
C62 P51 Au51 112.4(3) . . ?
O52 S5 O51 116.6(6) . . ?
O52 S5 N51 115.8(6) . . ?
O51 S5 N51 107.7(5) . . ?
O52 S5 C51 104.9(7) . . ?
O51 S5 C51 104.8(7) . . ?
N51 S5 C51 105.9(8) . . ?
O1 S6 O2 120.7(6) . . ?
O1 S6 N1 107.7(5) . . ?
O2 S6 N1 115.0(5) . . ?
O1 S6 C1 103.4(6) . . ?
O2 S6 C1 103.9(6) . . ?
N1 S6 C1 104.0(6) . . ?
# END of CIF