# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Young-A Lee'
_publ_contact_author_email       ylee@jbnu.ac.kr
loop_
_publ_author_name
'Semi Han'
'Yu Young Yoon'
'Ok-Sang Jung'
'Young-A Lee'

data_pabnms
_database_code_depnum_ccdc_archive 'CCDC 825064'
#TrackingRef 'PABNms.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43.50 H47 Au2 N4 O3 P2 S2'
_chemical_formula_weight         1193.84

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 '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(1)/n

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

_cell_length_a                   8.3790(10)
_cell_length_b                   20.249(2)
_cell_length_c                   25.948(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.475(3)
_cell_angle_gamma                90.00
_cell_volume                     4402.4(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5232
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      28.25

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2320
_exptl_absorpt_coefficient_mu    6.868
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.136
_exptl_absorpt_correction_T_max  0.573
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32424
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.28
_diffrn_reflns_theta_max         28.27
_reflns_number_total             10875
_reflns_number_gt                8572
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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^)+(0.0516P)^2^+2.4440P] 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         10875
_refine_ls_number_parameters     511
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.1096
_refine_ls_wR_factor_gt          0.0992
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001

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 0.42330(3) 0.174032(11) 0.203825(8) 0.02091(7) Uani 1 1 d . . .
P1 P 0.46917(17) 0.08674(7) 0.15094(6) 0.0202(3) Uani 1 1 d . . .
C1 C 0.5920(7) 0.0247(3) 0.1837(2) 0.0230(12) Uani 1 1 d . . .
H1A H 0.5304 0.0029 0.2113 0.028 Uiso 1 1 calc R . .
H1B H 0.6274 -0.0094 0.1590 0.028 Uiso 1 1 calc R . .
C2 C 0.7357(7) 0.0610(3) 0.2066(2) 0.0274(13) Uani 1 1 d . . .
H2A H 0.6976 0.0906 0.2342 0.033 Uiso 1 1 calc R . .
H2B H 0.7823 0.0892 0.1794 0.033 Uiso 1 1 calc R . .
C3 C 0.8679(7) 0.0171(3) 0.2288(2) 0.0224(12) Uani 1 1 d . . .
H3A H 0.9209 -0.0077 0.2008 0.027 Uiso 1 1 calc R . .
H3B H 0.8226 -0.0151 0.2534 0.027 Uiso 1 1 calc R . .
C4 C 0.5730(6) 0.1037(3) 0.0906(2) 0.0196(11) Uani 1 1 d . . .
C5 C 0.6172(8) 0.1677(3) 0.0772(2) 0.0312(15) Uani 1 1 d . . .
H5 H 0.5964 0.2033 0.1000 0.037 Uiso 1 1 calc R . .
C6 C 0.6921(9) 0.1793(3) 0.0303(3) 0.0368(16) Uani 1 1 d . . .
H6 H 0.7223 0.2229 0.0210 0.044 Uiso 1 1 calc R . .
C7 C 0.7216(8) 0.1279(3) -0.0020(2) 0.0318(14) Uani 1 1 d . . .
H7 H 0.7739 0.1360 -0.0337 0.038 Uiso 1 1 calc R . .
C8 C 0.6771(7) 0.0638(3) 0.0104(2) 0.0280(14) Uani 1 1 d . . .
H8 H 0.6983 0.0285 -0.0127 0.034 Uiso 1 1 calc R . .
C9 C 0.6021(7) 0.0520(3) 0.0564(2) 0.0246(13) Uani 1 1 d . . .
H9 H 0.5698 0.0084 0.0650 0.030 Uiso 1 1 calc R . .
C10 C 0.2883(7) 0.0470(3) 0.1287(2) 0.0208(12) Uani 1 1 d . . .
C11 C 0.1807(8) 0.0860(3) 0.1006(3) 0.0334(15) Uani 1 1 d . . .
H11 H 0.2040 0.1312 0.0943 0.040 Uiso 1 1 calc R . .
C12 C 0.0397(8) 0.0585(4) 0.0819(3) 0.0420(17) Uani 1 1 d . . .
H12 H -0.0339 0.0850 0.0630 0.050 Uiso 1 1 calc R . .
C13 C 0.0062(8) -0.0079(4) 0.0908(3) 0.0369(16) Uani 1 1 d . . .
H13 H -0.0891 -0.0268 0.0772 0.044 Uiso 1 1 calc R . .
C14 C 0.1113(7) -0.0466(3) 0.1193(2) 0.0309(14) Uani 1 1 d . . .
H14 H 0.0876 -0.0917 0.1255 0.037 Uiso 1 1 calc R . .
C15 C 0.2528(7) -0.0188(3) 0.1389(2) 0.0250(13) Uani 1 1 d . . .
H15 H 0.3242 -0.0448 0.1590 0.030 Uiso 1 1 calc R . .
S1 S 0.35871(17) 0.25596(8) 0.26279(6) 0.0268(3) Uani 1 1 d . . .
C28 C 0.5357(7) 0.2814(3) 0.2926(2) 0.0235(12) Uani 1 1 d . . .
N1 N 0.6816(6) 0.2837(2) 0.26964(19) 0.0254(11) Uani 1 1 d . . .
H1N H 0.7226 0.2841 0.2319 0.030 Uiso 1 1 d R . .
N2 N 0.5380(6) 0.3041(3) 0.34087(19) 0.0268(11) Uani 1 1 d . . .
C29 C 0.7867(7) 0.3088(3) 0.3054(2) 0.0257(13) Uani 1 1 d . . .
C30 C 0.9520(8) 0.3162(3) 0.3048(3) 0.0326(15) Uani 1 1 d . . .
H30 H 1.0128 0.3071 0.2749 0.039 Uiso 1 1 calc R . .
C31 C 1.0221(9) 0.3375(3) 0.3499(3) 0.0436(19) Uani 1 1 d . . .
H31 H 1.1350 0.3418 0.3512 0.052 Uiso 1 1 calc R . .
C32 C 0.9352(9) 0.3530(4) 0.3937(3) 0.047(2) Uani 1 1 d . . .
H32 H 0.9895 0.3689 0.4235 0.056 Uiso 1 1 calc R . .
C33 C 0.7716(9) 0.3459(3) 0.3946(3) 0.0385(16) Uani 1 1 d . . .
H33 H 0.7117 0.3568 0.4243 0.046 Uiso 1 1 calc R . .
C34 C 0.6970(7) 0.3217(3) 0.3495(2) 0.0263(13) Uani 1 1 d . . .
Au2 Au 1.04851(3) 0.163464(11) 0.213014(9) 0.02242(7) Uani 1 1 d . . .
P2 P 1.01201(17) 0.07116(7) 0.26168(6) 0.0208(3) Uani 1 1 d . . .
C16 C 1.1899(7) 0.0239(3) 0.2776(2) 0.0215(12) Uani 1 1 d . . .
C17 C 1.2001(7) -0.0444(3) 0.2715(2) 0.0281(13) Uani 1 1 d . . .
H17 H 1.1147 -0.0680 0.2557 0.034 Uiso 1 1 calc R . .
C18 C 1.3348(8) -0.0779(3) 0.2884(2) 0.0328(15) Uani 1 1 d . . .
H18 H 1.3417 -0.1244 0.2840 0.039 Uiso 1 1 calc R . .
C19 C 1.4595(8) -0.0441(4) 0.3119(2) 0.0349(16) Uani 1 1 d . . .
H19 H 1.5511 -0.0674 0.3238 0.042 Uiso 1 1 calc R . .
C20 C 1.4504(7) 0.0225(4) 0.3177(2) 0.0350(16) Uani 1 1 d . . .
H20 H 1.5361 0.0455 0.3338 0.042 Uiso 1 1 calc R . .
C21 C 1.3182(7) 0.0574(3) 0.3006(2) 0.0284(13) Uani 1 1 d . . .
H21 H 1.3145 0.1040 0.3044 0.034 Uiso 1 1 calc R . .
C22 C 0.9212(9) 0.0371(3) 0.3616(3) 0.0402(18) Uani 1 1 d . . .
H22 H 0.9751 -0.0034 0.3557 0.048 Uiso 1 1 calc R . .
C23 C 0.8431(10) 0.0475(4) 0.4082(3) 0.048(2) Uani 1 1 d . . .
H23 H 0.8414 0.0135 0.4334 0.058 Uiso 1 1 calc R . .
C24 C 0.7681(9) 0.1070(4) 0.4177(3) 0.0412(18) Uani 1 1 d . . .
H24 H 0.7191 0.1149 0.4500 0.049 Uiso 1 1 calc R . .
C25 C 0.7650(11) 0.1549(4) 0.3799(3) 0.050(2) Uani 1 1 d . . .
H25 H 0.7106 0.1953 0.3858 0.060 Uiso 1 1 calc R . .
C26 C 0.8410(9) 0.1442(3) 0.3336(3) 0.0389(17) Uani 1 1 d . . .
H26 H 0.8389 0.1776 0.3078 0.047 Uiso 1 1 calc R . .
C27 C 0.9205(7) 0.0850(3) 0.3243(2) 0.0230(12) Uani 1 1 d . . .
S2 S 1.08604(18) 0.25250(8) 0.15827(6) 0.0291(3) Uani 1 1 d . . .
C35 C 0.9009(7) 0.2841(3) 0.1389(2) 0.0257(13) Uani 1 1 d . . .
N3 N 0.7676(6) 0.2900(2) 0.16518(19) 0.0270(11) Uani 1 1 d . . .
N4 N 0.8905(6) 0.3129(3) 0.09118(19) 0.0281(11) Uani 1 1 d . . .
H4N H 0.9550 0.3154 0.0572 0.034 Uiso 1 1 d R . .
C36 C 0.7378(8) 0.3378(3) 0.0862(3) 0.0290(14) Uani 1 1 d . . .
C37 C 0.6595(9) 0.3690(3) 0.0455(3) 0.0379(16) Uani 1 1 d . . .
H37 H 0.7111 0.3785 0.0139 0.045 Uiso 1 1 calc R . .
C38 C 0.4996(9) 0.3855(3) 0.0542(3) 0.0391(17) Uani 1 1 d . . .
H38 H 0.4405 0.4064 0.0273 0.047 Uiso 1 1 calc R . .
C39 C 0.4248(8) 0.3727(3) 0.1002(3) 0.0379(16) Uani 1 1 d . . .
H39 H 0.3169 0.3858 0.1045 0.045 Uiso 1 1 calc R . .
C40 C 0.5021(8) 0.3417(3) 0.1393(3) 0.0313(14) Uani 1 1 d . . .
H40 H 0.4488 0.3326 0.1707 0.038 Uiso 1 1 calc R . .
C41 C 0.6617(8) 0.3234(3) 0.1328(2) 0.0264(13) Uani 1 1 d . . .
O1 O 0.3843(6) 0.2483(3) 0.42449(18) 0.0474(13) Uani 1 1 d . . .
H1 H 0.4059 0.2733 0.3997 0.071 Uiso 1 1 calc R . .
C42 C 0.2734(11) 0.2012(5) 0.4085(3) 0.064(2) Uani 1 1 d . . .
H42A H 0.3216 0.1572 0.4104 0.095 Uiso 1 1 calc R . .
H42B H 0.2403 0.2104 0.3729 0.095 Uiso 1 1 calc R . .
H42C H 0.1800 0.2029 0.4310 0.095 Uiso 1 1 calc R . .
O2 O 0.0782(6) 0.2944(3) 0.00394(18) 0.0501(14) Uani 1 1 d . . .
H2 H 0.0207 0.2793 -0.0200 0.075 Uiso 1 1 calc R . .
C43 C 0.2137(11) 0.2516(4) 0.0119(3) 0.059(2) Uani 1 1 d . . .
H43A H 0.2990 0.2641 -0.0118 0.089 Uiso 1 1 calc R . .
H43B H 0.1820 0.2058 0.0053 0.089 Uiso 1 1 calc R . .
H43C H 0.2520 0.2559 0.0475 0.089 Uiso 1 1 calc R . .
O3 O 0.9374(9) 0.5037(4) -0.0242(3) 0.0218(15) Uani 0.50 1 d PD A 1
H3 H 0.9767 0.5396 -0.0341 0.033 Uiso 0.50 1 calc PR A 1
C44 C 0.7977(14) 0.4891(8) -0.0542(5) 0.0218(15) Uani 0.50 1 d PD A 1
H44A H 0.7452 0.4498 -0.0401 0.033 Uiso 0.50 1 calc PR A 1
H44B H 0.8280 0.4807 -0.0900 0.033 Uiso 0.50 1 calc PR A 1
H44C H 0.7242 0.5267 -0.0530 0.033 Uiso 0.50 1 calc PR A 1
O4 O 0.8517(11) 0.4929(5) -0.0406(3) 0.0218(15) Uani 0.50 1 d P 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 0.01913(12) 0.02225(12) 0.02133(12) -0.00477(8) -0.00130(9) 0.00003(8)
P1 0.0188(7) 0.0208(7) 0.0209(7) -0.0028(6) -0.0020(6) -0.0005(6)
C1 0.026(3) 0.021(3) 0.021(3) -0.003(2) -0.003(2) 0.001(2)
C2 0.027(3) 0.024(3) 0.030(3) 0.003(2) -0.005(3) 0.000(2)
C3 0.022(3) 0.020(3) 0.025(3) -0.001(2) -0.002(2) 0.001(2)
C4 0.019(3) 0.020(3) 0.020(3) 0.000(2) -0.003(2) -0.005(2)
C5 0.043(4) 0.024(3) 0.027(3) -0.003(2) 0.003(3) -0.005(3)
C6 0.048(4) 0.032(4) 0.031(4) 0.004(3) -0.002(3) -0.011(3)
C7 0.031(4) 0.044(4) 0.021(3) -0.002(3) -0.003(3) -0.005(3)
C8 0.021(3) 0.040(4) 0.024(3) -0.009(3) -0.003(2) 0.001(3)
C9 0.022(3) 0.025(3) 0.026(3) -0.005(2) -0.002(2) -0.005(2)
C10 0.018(3) 0.024(3) 0.021(3) -0.007(2) 0.002(2) -0.004(2)
C11 0.031(4) 0.028(3) 0.042(4) -0.004(3) -0.010(3) -0.006(3)
C12 0.037(4) 0.036(4) 0.052(5) 0.000(3) -0.021(3) 0.002(3)
C13 0.020(3) 0.042(4) 0.048(4) -0.010(3) -0.011(3) -0.003(3)
C14 0.032(4) 0.024(3) 0.038(4) -0.009(3) 0.005(3) -0.010(3)
C15 0.027(3) 0.022(3) 0.026(3) -0.003(2) 0.000(2) -0.001(2)
S1 0.0191(7) 0.0324(8) 0.0289(8) -0.0111(6) -0.0023(6) 0.0024(6)
C28 0.018(3) 0.026(3) 0.026(3) -0.003(2) -0.001(2) 0.001(2)
N1 0.023(3) 0.027(3) 0.026(3) -0.002(2) -0.002(2) -0.002(2)
N2 0.028(3) 0.027(3) 0.026(3) -0.008(2) -0.001(2) -0.002(2)
C29 0.024(3) 0.023(3) 0.030(3) 0.002(3) -0.002(3) 0.000(2)
C30 0.024(3) 0.026(3) 0.048(4) -0.004(3) 0.000(3) -0.001(3)
C31 0.028(4) 0.026(4) 0.076(6) 0.000(3) -0.019(4) -0.007(3)
C32 0.051(5) 0.033(4) 0.056(5) -0.004(3) -0.032(4) -0.007(3)
C33 0.050(5) 0.035(4) 0.030(4) -0.005(3) -0.008(3) -0.002(3)
C34 0.026(3) 0.022(3) 0.030(3) 0.001(2) -0.010(3) 0.002(2)
Au2 0.01991(13) 0.02388(12) 0.02347(13) 0.00315(9) -0.00030(9) -0.00048(8)
P2 0.0185(7) 0.0219(7) 0.0220(7) 0.0019(6) -0.0003(6) 0.0014(6)
C16 0.017(3) 0.027(3) 0.020(3) 0.002(2) -0.001(2) 0.001(2)
C17 0.024(3) 0.028(3) 0.033(3) 0.005(3) -0.001(3) -0.001(2)
C18 0.034(4) 0.026(3) 0.038(4) 0.011(3) 0.011(3) 0.012(3)
C19 0.023(3) 0.048(4) 0.033(4) 0.013(3) 0.001(3) 0.013(3)
C20 0.018(3) 0.055(5) 0.031(4) 0.005(3) -0.005(3) 0.000(3)
C21 0.028(3) 0.029(3) 0.029(3) 0.001(3) -0.002(3) 0.001(3)
C22 0.057(5) 0.033(4) 0.030(4) 0.007(3) 0.015(3) 0.018(3)
C23 0.071(6) 0.039(4) 0.035(4) 0.012(3) 0.014(4) 0.024(4)
C24 0.054(5) 0.045(4) 0.025(3) 0.000(3) 0.010(3) 0.012(3)
C25 0.079(6) 0.032(4) 0.039(4) 0.001(3) 0.019(4) 0.024(4)
C26 0.060(5) 0.028(3) 0.029(4) 0.003(3) 0.012(3) 0.012(3)
C27 0.021(3) 0.024(3) 0.024(3) -0.001(2) 0.000(2) 0.004(2)
S2 0.0257(8) 0.0287(8) 0.0328(8) 0.0079(7) 0.0014(6) -0.0039(6)
C35 0.033(3) 0.022(3) 0.023(3) 0.002(2) -0.001(3) -0.005(2)
N3 0.031(3) 0.027(3) 0.023(3) 0.002(2) 0.001(2) -0.001(2)
N4 0.033(3) 0.028(3) 0.023(3) 0.001(2) 0.003(2) 0.000(2)
C36 0.033(4) 0.022(3) 0.032(3) 0.001(2) -0.002(3) 0.001(2)
C37 0.051(5) 0.034(4) 0.028(3) 0.002(3) 0.001(3) 0.002(3)
C38 0.048(4) 0.036(4) 0.033(4) 0.005(3) -0.011(3) 0.009(3)
C39 0.034(4) 0.032(4) 0.047(4) -0.001(3) -0.006(3) 0.003(3)
C40 0.034(4) 0.023(3) 0.036(4) -0.001(3) 0.004(3) 0.002(3)
C41 0.033(4) 0.019(3) 0.028(3) -0.002(2) -0.002(3) -0.003(2)
O1 0.051(3) 0.063(4) 0.028(3) -0.004(2) 0.005(2) -0.001(3)
C42 0.078(7) 0.062(6) 0.051(5) 0.004(4) 0.002(5) -0.021(5)
O2 0.054(3) 0.065(4) 0.031(3) 0.000(3) 0.011(2) -0.006(3)
C43 0.087(7) 0.047(5) 0.043(5) -0.010(4) 0.007(4) -0.005(5)
O3 0.020(5) 0.035(3) 0.011(4) 0.007(3) 0.003(3) 0.015(4)
C44 0.020(5) 0.035(3) 0.011(4) 0.007(3) 0.003(3) 0.015(4)
O4 0.020(5) 0.035(3) 0.011(4) 0.007(3) 0.003(3) 0.015(4)

_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 P1 2.2725(14) . y
Au1 S1 2.3238(15) . y
Au1 Au2 3.1586(5) 1_455 y
P1 C10 1.807(6) . y
P1 C1 1.829(6) . y
P1 C4 1.831(6) . y
C1 C2 1.527(8) . y
C1 H1A 0.9900 . y
C1 H1B 0.9900 . y
C2 C3 1.530(8) . y
C2 H2A 0.9900 . y
C2 H2B 0.9900 . y
C3 P2 1.836(6) . y
C3 H3A 0.9900 . y
C3 H3B 0.9900 . y
C4 C5 1.391(8) . y
C4 C9 1.394(8) . y
C5 C6 1.395(9) . y
C5 H5 0.9500 . y
C6 C7 1.360(9) . y
C6 H6 0.9500 . y
C7 C8 1.389(9) . y
C7 H7 0.9500 . y
C8 C9 1.375(8) . y
C8 H8 0.9500 . y
C9 H9 0.9500 . y
C10 C15 1.391(8) . y
C10 C11 1.399(9) . y
C11 C12 1.389(9) . y
C11 H11 0.9500 . y
C12 C13 1.393(10) . y
C12 H12 0.9500 . y
C13 C14 1.388(9) . y
C13 H13 0.9500 . y
C14 C15 1.404(8) . y
C14 H14 0.9500 . y
C15 H15 0.9500 . y
S1 C28 1.745(6) . y
C28 N2 1.333(7) . y
C28 N1 1.365(7) . y
N1 C29 1.373(8) . y
N1 H1N 1.0393 . y
N2 C34 1.396(8) . y
C29 C30 1.393(8) . y
C29 C34 1.398(9) . y
C30 C31 1.374(10) . y
C30 H30 0.9500 . y
C31 C32 1.391(11) . y
C31 H31 0.9500 . y
C32 C33 1.379(10) . y
C32 H32 0.9500 . y
C33 C34 1.409(9) . y
C33 H33 0.9500 . y
Au2 P2 2.2777(15) . y
Au2 S2 2.3183(15) . y
Au2 Au1 3.1586(5) 1_655 y
P2 C16 1.816(6) . y
P2 C27 1.825(6) . y
C16 C17 1.395(8) . y
C16 C21 1.400(8) . y
C17 C18 1.385(8) . y
C17 H17 0.9500 . y
C18 C19 1.386(10) . y
C18 H18 0.9500 . y
C19 C20 1.359(10) . y
C19 H19 0.9500 . y
C20 C21 1.384(9) . y
C20 H20 0.9500 . y
C21 H21 0.9500 . y
C22 C27 1.370(8) . y
C22 C23 1.394(9) . y
C22 H22 0.9500 . y
C23 C24 1.383(9) . y
C23 H23 0.9500 . y
C24 C25 1.378(10) . y
C24 H24 0.9500 . y
C25 C26 1.383(9) . y
C25 H25 0.9500 . y
C26 C27 1.394(8) . y
C26 H26 0.9500 . y
S2 C35 1.748(6) . y
C35 N3 1.320(7) . y
C35 N4 1.370(7) . y
N3 C41 1.392(8) . y
N4 C36 1.380(8) . y
N4 H4N 1.0399 . y
C36 C37 1.390(9) . y
C36 C41 1.404(9) . y
C37 C38 1.401(10) . y
C37 H37 0.9500 . y
C38 C39 1.378(9) . y
C38 H38 0.9500 . y
C39 C40 1.353(9) . y
C39 H39 0.9500 . y
C40 C41 1.399(9) . y
C40 H40 0.9500 . y
O1 C42 1.392(9) . y
O1 H1 0.8400 . y
C42 H42A 0.9800 . y
C42 H42B 0.9800 . y
C42 H42C 0.9800 . y
O2 C43 1.441(10) . y
O2 H2 0.8400 . y
C43 H43A 0.9800 . y
C43 H43B 0.9800 . y
C43 H43C 0.9800 . y
O3 C44 1.431(8) . y
O3 H3 0.8400 . y
C44 H44A 0.9800 . y
C44 H44B 0.9800 . y
C44 H44C 0.9800 . y

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
P1 Au1 S1 173.94(5) . . y
P1 Au1 Au2 99.56(4) . 1_455 y
S1 Au1 Au2 76.21(4) . 1_455 y
C10 P1 C1 108.1(3) . . y
C10 P1 C4 102.3(2) . . y
C1 P1 C4 104.9(3) . . y
C10 P1 Au1 113.19(18) . . y
C1 P1 Au1 110.53(19) . . y
C4 P1 Au1 117.04(19) . . y
C2 C1 P1 106.8(4) . . y
C2 C1 H1A 110.4 . . y
P1 C1 H1A 110.4 . . y
C2 C1 H1B 110.4 . . y
P1 C1 H1B 110.4 . . y
H1A C1 H1B 108.6 . . y
C1 C2 C3 115.6(5) . . y
C1 C2 H2A 108.4 . . y
C3 C2 H2A 108.4 . . y
C1 C2 H2B 108.4 . . y
C3 C2 H2B 108.4 . . y
H2A C2 H2B 107.4 . . y
C2 C3 P2 107.4(4) . . y
C2 C3 H3A 110.2 . . y
P2 C3 H3A 110.2 . . y
C2 C3 H3B 110.2 . . y
P2 C3 H3B 110.2 . . y
H3A C3 H3B 108.5 . . y
C5 C4 C9 119.5(5) . . y
C5 C4 P1 121.1(4) . . y
C9 C4 P1 119.3(4) . . y
C4 C5 C6 119.8(6) . . y
C4 C5 H5 120.1 . . y
C6 C5 H5 120.1 . . y
C7 C6 C5 119.6(6) . . y
C7 C6 H6 120.2 . . y
C5 C6 H6 120.2 . . y
C6 C7 C8 121.5(6) . . y
C6 C7 H7 119.2 . . y
C8 C7 H7 119.2 . . y
C9 C8 C7 119.2(6) . . y
C9 C8 H8 120.4 . . y
C7 C8 H8 120.4 . . y
C8 C9 C4 120.4(6) . . y
C8 C9 H9 119.8 . . y
C4 C9 H9 119.8 . . y
C15 C10 C11 120.1(5) . . y
C15 C10 P1 123.1(5) . . y
C11 C10 P1 116.8(4) . . y
C12 C11 C10 119.9(6) . . y
C12 C11 H11 120.1 . . y
C10 C11 H11 120.1 . . y
C11 C12 C13 120.1(6) . . y
C11 C12 H12 120.0 . . y
C13 C12 H12 120.0 . . y
C14 C13 C12 120.3(6) . . y
C14 C13 H13 119.8 . . y
C12 C13 H13 119.8 . . y
C13 C14 C15 119.8(6) . . y
C13 C14 H14 120.1 . . y
C15 C14 H14 120.1 . . y
C10 C15 C14 119.8(6) . . y
C10 C15 H15 120.1 . . y
C14 C15 H15 120.1 . . y
C28 S1 Au1 107.5(2) . . y
N2 C28 N1 113.1(5) . . y
N2 C28 S1 121.6(4) . . y
N1 C28 S1 125.2(4) . . y
C28 N1 C29 106.8(5) . . y
C28 N1 H1N 135.7 . . y
C29 N1 H1N 114.8 . . y
C28 N2 C34 104.2(5) . . y
N1 C29 C30 131.6(6) . . y
N1 C29 C34 106.0(5) . . y
C30 C29 C34 122.1(6) . . y
C31 C30 C29 116.2(7) . . y
C31 C30 H30 121.9 . . y
C29 C30 H30 121.9 . . y
C30 C31 C32 122.9(7) . . y
C30 C31 H31 118.5 . . y
C32 C31 H31 118.5 . . y
C33 C32 C31 121.1(7) . . y
C33 C32 H32 119.4 . . y
C31 C32 H32 119.4 . . y
C32 C33 C34 117.2(7) . . y
C32 C33 H33 121.4 . . y
C34 C33 H33 121.4 . . y
N2 C34 C29 109.9(5) . . y
N2 C34 C33 129.7(6) . . y
C29 C34 C33 120.4(6) . . y
P2 Au2 S2 175.85(6) . . y
P2 Au2 Au1 103.63(4) . 1_655 y
S2 Au2 Au1 76.17(4) . 1_655 y
C16 P2 C27 103.2(3) . . y
C16 P2 C3 109.1(3) . . y
C27 P2 C3 103.1(3) . . y
C16 P2 Au2 116.42(19) . . y
C27 P2 Au2 115.29(19) . . y
C3 P2 Au2 108.83(19) . . y
C17 C16 C21 118.8(5) . . y
C17 C16 P2 123.2(5) . . y
C21 C16 P2 117.9(5) . . y
C18 C17 C16 120.0(6) . . y
C18 C17 H17 120.0 . . y
C16 C17 H17 120.0 . . y
C17 C18 C19 120.4(6) . . y
C17 C18 H18 119.8 . . y
C19 C18 H18 119.8 . . y
C20 C19 C18 119.8(6) . . y
C20 C19 H19 120.1 . . y
C18 C19 H19 120.1 . . y
C19 C20 C21 121.1(6) . . y
C19 C20 H20 119.5 . . y
C21 C20 H20 119.5 . . y
C20 C21 C16 119.9(6) . . y
C20 C21 H21 120.0 . . y
C16 C21 H21 120.0 . . y
C27 C22 C23 120.4(6) . . y
C27 C22 H22 119.8 . . y
C23 C22 H22 119.8 . . y
C24 C23 C22 120.2(6) . . y
C24 C23 H23 119.9 . . y
C22 C23 H23 119.9 . . y
C25 C24 C23 119.5(6) . . y
C25 C24 H24 120.3 . . y
C23 C24 H24 120.3 . . y
C24 C25 C26 120.2(6) . . y
C24 C25 H25 119.9 . . y
C26 C25 H25 119.9 . . y
C25 C26 C27 120.5(6) . . y
C25 C26 H26 119.7 . . y
C27 C26 H26 119.7 . . y
C22 C27 C26 119.1(6) . . y
C22 C27 P2 121.4(5) . . y
C26 C27 P2 119.4(5) . . y
C35 S2 Au2 109.7(2) . . y
N3 C35 N4 112.4(5) . . y
N3 C35 S2 129.5(5) . . y
N4 C35 S2 117.7(4) . . y
C35 N3 C41 105.6(5) . . y
C35 N4 C36 107.0(5) . . y
C35 N4 H4N 139.2 . . y
C36 N4 H4N 113.0 . . y
N4 C36 C37 132.0(6) . . y
N4 C36 C41 105.7(5) . . y
C37 C36 C41 122.3(6) . . y
C36 C37 C38 115.7(6) . . y
C36 C37 H37 122.2 . . y
C38 C37 H37 122.2 . . y
C39 C38 C37 122.4(6) . . y
C39 C38 H38 118.8 . . y
C37 C38 H38 118.8 . . y
C40 C39 C38 121.3(7) . . y
C40 C39 H39 119.3 . . y
C38 C39 H39 119.3 . . y
C39 C40 C41 119.0(6) . . y
C39 C40 H40 120.5 . . y
C41 C40 H40 120.5 . . y
N3 C41 C40 131.4(6) . . y
N3 C41 C36 109.2(5) . . y
C40 C41 C36 119.3(6) . . y
C42 O1 H1 109.5 . . y
O1 C42 H42A 109.5 . . y
O1 C42 H42B 109.5 . . y
H42A C42 H42B 109.5 . . y
O1 C42 H42C 109.5 . . y
H42A C42 H42C 109.5 . . y
H42B C42 H42C 109.5 . . y
C43 O2 H2 109.5 . . y
O2 C43 H43A 109.5 . . y
O2 C43 H43B 109.5 . . y
H43A C43 H43B 109.5 . . y
O2 C43 H43C 109.5 . . y
H43A C43 H43C 109.5 . . y
H43B C43 H43C 109.5 . . y
C44 O3 H3 109.5 . . y
O3 C44 H44A 109.5 . . y
O3 C44 H44B 109.5 . . y
H44A C44 H44B 109.5 . . y
O3 C44 H44C 109.5 . . y
H44A C44 H44C 109.5 . . y
H44B C44 H44C 109.5 . . y

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.27
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.821
_refine_diff_density_min         -1.162
_refine_diff_density_rms         0.455

# Attachment 'YYY1m.cif'

data_yyy1m
_database_code_depnum_ccdc_archive 'CCDC 825065'
#TrackingRef 'YYY1m.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H38 Au2 F6 N4 O4 P2 S2'
_chemical_formula_sum            'C45 H38 Au2 F6 N4 O4 P2 S2'
_chemical_formula_weight         1332.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   16.081(2)
_cell_length_b                   16.247(2)
_cell_length_c                   18.831(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.078(3)
_cell_angle_gamma                90.00
_cell_volume                     4677.1(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    5413
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      28.28

_exptl_crystal_description       ?
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.107
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2568
_exptl_absorpt_coefficient_mu    6.495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.210
_exptl_absorpt_correction_T_max  0.495
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33004
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_sigmaI/netI    0.0849
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.33
_diffrn_reflns_theta_max         28.31
_reflns_number_total             11581
_reflns_number_gt                8556
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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^)+(0.0178P)^2^+4.0228P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11581
_refine_ls_number_parameters     586
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1010
_refine_ls_wR_factor_gt          0.0874
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.218107(15) 0.231512(15) 0.329498(12) 0.02821(7) Uani 1 1 d . . .
Au2 Au 0.324875(15) 0.387474(15) 0.312756(13) 0.02978(7) Uani 1 1 d . . .
S1 S 0.15940(10) 0.27172(12) 0.20558(9) 0.0359(4) Uani 1 1 d . . .
S2 S 0.39682(10) 0.31931(11) 0.23975(9) 0.0359(4) Uani 1 1 d . . .
P1 P 0.27597(10) 0.18512(10) 0.44894(8) 0.0287(3) Uani 1 1 d . . .
P2 P 0.26271(10) 0.46019(10) 0.38586(9) 0.0286(3) Uani 1 1 d . . .
F1 F 0.2003(3) 0.6564(3) 0.1387(3) 0.0668(13) Uani 1 1 d . . .
F2 F 0.2928(3) 0.6587(4) 0.0809(3) 0.101(2) Uani 1 1 d . . .
F3 F 0.2761(3) 0.7628(3) 0.1460(3) 0.0882(17) Uani 1 1 d . . .
F4 F -0.0553(5) 0.1120(4) 0.8622(4) 0.111(2) Uani 1 1 d . . .
F5 F 0.0081(6) 0.0825(6) 0.9730(5) 0.154(4) Uani 1 1 d . . .
F6 F -0.1003(4) 0.1580(5) 0.9485(5) 0.151(4) Uani 1 1 d . . .
O1 O 0.4052(3) 0.6935(3) 0.2503(3) 0.0493(13) Uani 1 1 d . . .
H1A H 0.4407 0.6678 0.2855 0.074 Uiso 1 1 calc R . .
O2 O 0.3469(3) 0.5689(3) 0.2163(3) 0.0533(13) Uani 1 1 d . . .
O3 O 0.0543(3) 0.2335(4) 0.8868(3) 0.0630(17) Uani 1 1 d . . .
H3A H 0.0859 0.2757 0.8962 0.094 Uiso 1 1 calc R . .
O4 O 0.0441(5) 0.2533(6) 0.9988(3) 0.123(4) Uani 1 1 d . . .
N1 N 0.0025(3) 0.2729(3) 0.2361(3) 0.0285(11) Uani 1 1 d . . .
N2 N -0.0083(3) 0.2618(3) 0.1180(3) 0.0309(12) Uani 1 1 d . . .
H2A H 0.0064 0.2585 0.0768 0.037 Uiso 1 1 calc R . .
N3 N 0.5659(3) 0.3605(3) 0.2557(3) 0.0341(12) Uani 1 1 d . . .
H3B H 0.5818 0.3092 0.2520 0.041 Uiso 1 1 calc R . .
N4 N 0.4834(3) 0.4670(3) 0.2571(3) 0.0325(12) Uani 1 1 d . . .
C1 C 0.0479(4) 0.2688(4) 0.1880(3) 0.0273(13) Uani 1 1 d . . .
C2 C -0.0855(4) 0.2661(4) 0.1975(3) 0.0289(13) Uani 1 1 d . . .
C3 C -0.1597(4) 0.2645(5) 0.2208(4) 0.0438(18) Uani 1 1 d . . .
H3 H -0.1557 0.2690 0.2721 0.053 Uiso 1 1 calc R . .
C4 C -0.2384(4) 0.2561(5) 0.1666(4) 0.0459(18) Uani 1 1 d . . .
H4 H -0.2899 0.2534 0.1810 0.055 Uiso 1 1 calc R . .
C5 C -0.2461(4) 0.2514(4) 0.0911(4) 0.0427(17) Uani 1 1 d . . .
H5 H -0.3025 0.2477 0.0553 0.051 Uiso 1 1 calc R . .
C6 C -0.1724(4) 0.2521(4) 0.0671(4) 0.0403(16) Uani 1 1 d . . .
H6 H -0.1766 0.2469 0.0158 0.048 Uiso 1 1 calc R . .
C7 C -0.0932(4) 0.2607(4) 0.1220(3) 0.0297(13) Uani 1 1 d . . .
C8 C 0.4840(4) 0.3852(4) 0.2510(3) 0.0293(13) Uani 1 1 d . . .
C9 C 0.6213(4) 0.4289(4) 0.2672(3) 0.0345(14) Uani 1 1 d . . .
C10 C 0.7097(4) 0.4377(5) 0.2786(4) 0.0498(19) Uani 1 1 d . . .
H10 H 0.7455 0.3916 0.2770 0.060 Uiso 1 1 calc R . .
C11 C 0.7440(5) 0.5155(5) 0.2922(4) 0.055(2) Uani 1 1 d . . .
H11 H 0.8049 0.5233 0.3006 0.066 Uiso 1 1 calc R . .
C12 C 0.6917(5) 0.5835(5) 0.2942(4) 0.052(2) Uani 1 1 d . . .
H12 H 0.7176 0.6366 0.3038 0.062 Uiso 1 1 calc R . .
C13 C 0.6018(5) 0.5748(4) 0.2822(4) 0.0401(16) Uani 1 1 d . . .
H13 H 0.5658 0.6208 0.2833 0.048 Uiso 1 1 calc R . .
C14 C 0.5680(4) 0.4961(4) 0.2686(3) 0.0343(15) Uani 1 1 d . . .
C15 C 0.2314(4) 0.3949(4) 0.4518(3) 0.0300(13) Uani 1 1 d . . .
H15A H 0.2067 0.4299 0.4834 0.036 Uiso 1 1 calc R . .
H15B H 0.1849 0.3567 0.4237 0.036 Uiso 1 1 calc R . .
C16 C 0.3076(4) 0.3445(4) 0.5027(3) 0.0340(14) Uani 1 1 d . . .
H16A H 0.3343 0.3748 0.5499 0.041 Uiso 1 1 calc R . .
H16B H 0.3529 0.3367 0.4778 0.041 Uiso 1 1 calc R . .
C17 C 0.2752(4) 0.2602(4) 0.5200(3) 0.0336(14) Uani 1 1 d . . .
H17A H 0.2150 0.2657 0.5229 0.040 Uiso 1 1 calc R . .
H17B H 0.3132 0.2407 0.5692 0.040 Uiso 1 1 calc R . .
C18 C 0.3368(4) 0.5370(4) 0.4397(3) 0.0292(13) Uani 1 1 d . . .
C19 C 0.3400(5) 0.5586(4) 0.5116(4) 0.0457(18) Uani 1 1 d . . .
H19 H 0.3017 0.5335 0.5347 0.055 Uiso 1 1 calc R . .
C20 C 0.4004(6) 0.6178(5) 0.5497(4) 0.053(2) Uani 1 1 d . . .
H20 H 0.4033 0.6323 0.5993 0.064 Uiso 1 1 calc R . .
C21 C 0.4552(5) 0.6553(5) 0.5171(4) 0.0492(19) Uani 1 1 d . . .
H21 H 0.4968 0.6944 0.5445 0.059 Uiso 1 1 calc R . .
C22 C 0.4505(4) 0.6367(5) 0.4450(4) 0.0485(19) Uani 1 1 d . . .
H22 H 0.4867 0.6645 0.4213 0.058 Uiso 1 1 calc R . .
C23 C 0.3918(4) 0.5764(4) 0.4065(4) 0.0365(15) Uani 1 1 d . . .
H23 H 0.3895 0.5621 0.3570 0.044 Uiso 1 1 calc R . .
C24 C 0.1603(4) 0.5090(4) 0.3329(3) 0.0329(14) Uani 1 1 d . . .
C25 C 0.1005(4) 0.5361(4) 0.3666(4) 0.0428(17) Uani 1 1 d . . .
H25 H 0.1145 0.5335 0.4194 0.051 Uiso 1 1 calc R . .
C26 C 0.0209(5) 0.5668(5) 0.3247(5) 0.055(2) Uani 1 1 d . . .
H26 H -0.0203 0.5839 0.3486 0.066 Uiso 1 1 calc R . .
C27 C 0.0006(5) 0.5729(5) 0.2491(5) 0.061(2) Uani 1 1 d . . .
H27 H -0.0544 0.5948 0.2207 0.073 Uiso 1 1 calc R . .
C28 C 0.0578(6) 0.5481(7) 0.2141(5) 0.075(3) Uani 1 1 d . . .
H28 H 0.0429 0.5520 0.1613 0.090 Uiso 1 1 calc R . .
C29 C 0.1391(5) 0.5168(6) 0.2560(4) 0.060(2) Uani 1 1 d . . .
H29 H 0.1801 0.5006 0.2316 0.072 Uiso 1 1 calc R . .
C30 C 0.3886(4) 0.1519(4) 0.4681(3) 0.0292(13) Uani 1 1 d . . .
C31 C 0.4413(5) 0.1338(5) 0.5407(4) 0.0486(19) Uani 1 1 d . . .
H31 H 0.4181 0.1401 0.5810 0.058 Uiso 1 1 calc R . .
C32 C 0.5266(5) 0.1069(5) 0.5550(4) 0.056(2) Uani 1 1 d . . .
H32 H 0.5611 0.0942 0.6046 0.067 Uiso 1 1 calc R . .
C33 C 0.5617(5) 0.0985(5) 0.4967(4) 0.0498(19) Uani 1 1 d . . .
H33 H 0.6203 0.0805 0.5059 0.060 Uiso 1 1 calc R . .
C34 C 0.5097(5) 0.1169(5) 0.4249(4) 0.053(2) Uani 1 1 d . . .
H34 H 0.5329 0.1109 0.3846 0.064 Uiso 1 1 calc R . .
C35 C 0.4240(4) 0.1442(5) 0.4108(4) 0.0398(16) Uani 1 1 d . . .
H35 H 0.3898 0.1575 0.3612 0.048 Uiso 1 1 calc R . .
C36 C 0.2160(4) 0.0964(4) 0.4658(4) 0.0354(15) Uani 1 1 d . . .
C37 C 0.1965(6) 0.0336(5) 0.4131(4) 0.060(2) Uani 1 1 d . . .
H37 H 0.2167 0.0376 0.3709 0.072 Uiso 1 1 calc R . .
C38 C 0.1500(7) -0.0324(5) 0.4201(5) 0.077(3) Uani 1 1 d . . .
H38 H 0.1387 -0.0749 0.3837 0.093 Uiso 1 1 calc R . .
C39 C 0.1187(6) -0.0390(6) 0.4792(7) 0.082(3) Uani 1 1 d . . .
H39 H 0.0848 -0.0854 0.4837 0.098 Uiso 1 1 calc R . .
C40 C 0.1365(8) 0.0220(7) 0.5323(7) 0.093(4) Uani 1 1 d . . .
H40 H 0.1152 0.0172 0.5738 0.111 Uiso 1 1 calc R . .
C41 C 0.1852(7) 0.0907(6) 0.5260(6) 0.075(3) Uani 1 1 d . . .
H41 H 0.1970 0.1329 0.5627 0.090 Uiso 1 1 calc R . .
C42 C 0.2805(5) 0.6806(5) 0.1435(4) 0.0472(19) Uani 1 1 d . . .
C43 C 0.3510(4) 0.6446(5) 0.2109(4) 0.0386(16) Uani 1 1 d . . .
C44 C 0.0278(4) 0.2186(6) 0.9397(4) 0.055(2) Uani 1 1 d . . .
C45 C -0.0301(6) 0.1441(7) 0.9314(6) 0.071(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
Au1 0.02513(13) 0.03508(14) 0.02194(12) -0.00013(9) 0.00370(9) -0.00093(10)
Au2 0.02703(13) 0.03365(14) 0.02991(14) -0.00345(10) 0.01064(10) -0.00425(10)
S1 0.0239(8) 0.0609(12) 0.0218(8) 0.0036(7) 0.0056(6) -0.0016(7)
S2 0.0316(9) 0.0385(10) 0.0404(9) -0.0097(7) 0.0154(7) -0.0061(7)
P1 0.0289(8) 0.0328(9) 0.0226(8) 0.0016(6) 0.0052(6) -0.0011(7)
P2 0.0277(8) 0.0295(9) 0.0293(8) -0.0020(7) 0.0098(7) -0.0033(7)
F1 0.033(2) 0.082(4) 0.076(3) 0.005(3) 0.003(2) 0.006(2)
F2 0.078(4) 0.187(7) 0.039(3) 0.028(3) 0.022(3) 0.060(4)
F3 0.073(4) 0.058(4) 0.102(4) 0.027(3) -0.018(3) 0.008(3)
F4 0.128(6) 0.086(5) 0.118(6) -0.015(4) 0.036(5) -0.010(4)
F5 0.187(8) 0.147(7) 0.146(7) 0.094(6) 0.077(6) 0.072(6)
F6 0.094(5) 0.128(6) 0.281(10) -0.088(6) 0.130(6) -0.042(4)
O1 0.035(3) 0.055(3) 0.053(3) 0.018(3) 0.007(2) 0.002(2)
O2 0.049(3) 0.048(3) 0.057(3) 0.012(3) 0.007(3) 0.008(3)
O3 0.046(3) 0.117(5) 0.028(3) 0.003(3) 0.014(2) -0.002(3)
O4 0.096(5) 0.252(11) 0.039(4) -0.056(5) 0.046(4) -0.088(6)
N1 0.023(3) 0.040(3) 0.025(3) -0.002(2) 0.009(2) 0.001(2)
N2 0.024(3) 0.052(4) 0.017(2) 0.000(2) 0.009(2) 0.001(2)
N3 0.031(3) 0.037(3) 0.037(3) -0.002(2) 0.015(2) 0.000(2)
N4 0.030(3) 0.037(3) 0.031(3) 0.000(2) 0.011(2) -0.006(2)
C1 0.023(3) 0.033(3) 0.023(3) 0.005(2) 0.003(2) 0.003(2)
C2 0.019(3) 0.043(4) 0.025(3) 0.003(3) 0.006(2) 0.005(3)
C3 0.037(4) 0.064(5) 0.037(4) -0.007(3) 0.022(3) -0.005(3)
C4 0.030(4) 0.056(5) 0.055(5) -0.012(4) 0.018(4) -0.007(3)
C5 0.022(3) 0.045(4) 0.052(5) -0.001(3) -0.002(3) -0.001(3)
C6 0.027(4) 0.058(5) 0.033(4) -0.001(3) 0.005(3) 0.001(3)
C7 0.028(3) 0.034(4) 0.027(3) 0.004(3) 0.007(3) 0.002(3)
C8 0.032(3) 0.034(4) 0.025(3) 0.002(3) 0.012(3) 0.003(3)
C9 0.030(3) 0.045(4) 0.028(3) 0.000(3) 0.010(3) -0.007(3)
C10 0.030(4) 0.062(5) 0.061(5) 0.005(4) 0.019(4) 0.005(3)
C11 0.036(4) 0.069(6) 0.062(5) 0.003(4) 0.018(4) -0.019(4)
C12 0.054(5) 0.060(5) 0.042(4) 0.007(4) 0.016(4) -0.024(4)
C13 0.047(4) 0.039(4) 0.036(4) 0.004(3) 0.015(3) -0.007(3)
C14 0.039(4) 0.042(4) 0.025(3) 0.006(3) 0.015(3) -0.006(3)
C15 0.027(3) 0.030(3) 0.036(4) 0.002(3) 0.014(3) -0.002(3)
C16 0.035(4) 0.038(4) 0.028(3) -0.005(3) 0.008(3) -0.003(3)
C17 0.038(4) 0.036(4) 0.028(3) 0.004(3) 0.013(3) 0.006(3)
C18 0.031(3) 0.026(3) 0.027(3) 0.001(2) 0.004(3) -0.001(3)
C19 0.067(5) 0.041(4) 0.029(4) -0.002(3) 0.014(3) -0.007(4)
C20 0.076(6) 0.046(5) 0.030(4) -0.005(3) 0.005(4) -0.006(4)
C21 0.040(4) 0.043(5) 0.050(5) -0.008(4) -0.007(3) -0.006(3)
C22 0.029(4) 0.051(5) 0.064(5) -0.009(4) 0.013(3) -0.011(3)
C23 0.033(4) 0.040(4) 0.035(4) -0.005(3) 0.007(3) -0.008(3)
C24 0.030(3) 0.031(4) 0.034(4) 0.002(3) 0.005(3) -0.005(3)
C25 0.039(4) 0.040(4) 0.050(4) 0.001(3) 0.015(3) 0.013(3)
C26 0.044(5) 0.043(5) 0.084(6) 0.003(4) 0.027(4) 0.005(4)
C27 0.027(4) 0.055(5) 0.081(6) -0.012(5) -0.011(4) 0.006(4)
C28 0.065(6) 0.098(8) 0.043(5) -0.001(5) -0.009(4) 0.021(5)
C29 0.048(5) 0.078(7) 0.048(5) -0.007(4) 0.008(4) 0.014(4)
C30 0.026(3) 0.032(3) 0.027(3) 0.002(3) 0.004(2) -0.004(3)
C31 0.049(5) 0.066(5) 0.033(4) 0.007(3) 0.015(3) 0.017(4)
C32 0.052(5) 0.077(6) 0.030(4) 0.001(4) 0.000(3) 0.017(4)
C33 0.036(4) 0.056(5) 0.054(5) 0.001(4) 0.008(4) 0.008(3)
C34 0.044(4) 0.073(6) 0.050(5) 0.002(4) 0.025(4) 0.009(4)
C35 0.031(4) 0.054(5) 0.033(4) 0.001(3) 0.007(3) -0.002(3)
C36 0.032(4) 0.031(4) 0.041(4) 0.003(3) 0.009(3) -0.002(3)
C37 0.092(7) 0.035(4) 0.046(5) 0.005(3) 0.010(4) -0.016(4)
C38 0.122(9) 0.037(5) 0.054(6) 0.005(4) 0.000(5) -0.017(5)
C39 0.070(7) 0.041(5) 0.125(9) 0.024(6) 0.018(6) -0.023(5)
C40 0.120(10) 0.062(7) 0.126(10) 0.008(7) 0.082(8) -0.015(6)
C41 0.107(8) 0.049(6) 0.093(7) -0.003(5) 0.066(7) -0.017(5)
C42 0.046(5) 0.052(5) 0.046(4) 0.017(4) 0.018(4) 0.015(4)
C43 0.031(4) 0.054(5) 0.033(4) 0.005(3) 0.013(3) 0.003(3)
C44 0.027(4) 0.115(8) 0.024(4) 0.003(4) 0.008(3) 0.002(4)
C45 0.069(6) 0.089(8) 0.063(6) 0.006(6) 0.032(5) 0.014(6)

_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 P1 2.2790(16) . y
Au1 S1 2.3228(16) . y
Au1 Au2 3.1312(5) . y
Au2 P2 2.2681(15) . y
Au2 S2 2.3329(15) . y
S1 C1 1.719(6) . y
S2 C8 1.723(6) . y
P1 C17 1.813(6) . y
P1 C30 1.816(6) . y
P1 C36 1.816(6) . y
P2 C18 1.804(6) . y
P2 C15 1.819(6) . y
P2 C24 1.821(6) . y
F1 C42 1.324(8) . y
F2 C42 1.304(8) . y
F3 C42 1.339(9) . y
F4 C45 1.343(11) . y
F5 C45 1.303(11) . y
F6 C45 1.287(9) . y
O1 C43 1.240(8) . y
O2 C43 1.239(9) . y
O3 C44 1.222(8) . y
O4 C44 1.203(9) . y
N1 C1 1.331(7) . y
N1 C2 1.381(7) . y
N2 C1 1.352(7) . y
N2 C7 1.391(7) . y
N3 C8 1.353(7) . y
N3 C9 1.400(8) . y
N4 C8 1.335(8) . y
N4 C14 1.392(8) . y
C2 C7 1.390(8) . y
C2 C3 1.394(8) . y
C3 C4 1.362(10) . y
C4 C5 1.392(10) . y
C5 C6 1.393(9) . y
C6 C7 1.377(9) . y
C9 C10 1.378(9) . y
C9 C14 1.393(9) . y
C10 C11 1.371(11) . y
C11 C12 1.396(11) . y
C12 C13 1.399(9) . y
C13 C14 1.383(9) . y
C15 C16 1.536(9) . y
C16 C17 1.537(9) . y
C18 C19 1.383(8) . y
C18 C23 1.387(8) . y
C19 C20 1.397(10) . y
C20 C21 1.364(10) . y
C21 C22 1.371(10) . y
C22 C23 1.397(9) . y
C24 C25 1.379(9) . y
C24 C29 1.386(10) . y
C25 C26 1.372(10) . y
C26 C27 1.362(11) . y
C27 C28 1.349(12) . y
C28 C29 1.396(11) . y
C30 C35 1.373(8) . y
C30 C31 1.398(9) . y
C31 C32 1.384(10) . y
C32 C33 1.387(10) . y
C33 C34 1.383(10) . y
C34 C35 1.392(9) . y
C36 C41 1.373(10) . y
C36 C37 1.391(10) . y
C37 C38 1.337(11) . y
C38 C39 1.360(13) . y
C39 C40 1.372(14) . y
C40 C41 1.389(12) . y
C42 C43 1.531(10) . y
C44 C45 1.505(13) . y

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
P1 Au1 S1 176.98(6) . . y
P1 Au1 Au2 107.35(4) . . y
S1 Au1 Au2 74.69(4) . . y
P2 Au2 S2 176.00(6) . . y
P2 Au2 Au1 90.10(4) . . y
S2 Au2 Au1 93.60(4) . . y
C1 S1 Au1 105.1(2) . . y
C8 S2 Au2 99.6(2) . . y
C17 P1 C30 106.8(3) . . y
C17 P1 C36 106.2(3) . . y
C30 P1 C36 106.3(3) . . y
C17 P1 Au1 114.3(2) . . y
C30 P1 Au1 111.78(19) . . y
C36 P1 Au1 111.0(2) . . y
C18 P2 C15 107.1(3) . . y
C18 P2 C24 109.5(3) . . y
C15 P2 C24 103.5(3) . . y
C18 P2 Au2 111.3(2) . . y
C15 P2 Au2 112.2(2) . . y
C24 P2 Au2 112.8(2) . . y
C1 N1 C2 109.1(5) . . y
C1 N2 C7 108.6(5) . . y
C8 N3 C9 109.5(5) . . y
C8 N4 C14 108.6(5) . . y
N1 C1 N2 109.0(5) . . y
N1 C1 S1 128.8(5) . . y
N2 C1 S1 122.2(4) . . y
N1 C2 C7 107.1(5) . . y
N1 C2 C3 132.4(6) . . y
C7 C2 C3 120.5(6) . . y
C4 C3 C2 116.9(6) . . y
C3 C4 C5 122.6(6) . . y
C4 C5 C6 121.1(6) . . y
C7 C6 C5 116.0(6) . . y
C6 C7 C2 122.8(6) . . y
C6 C7 N2 130.9(6) . . y
C2 C7 N2 106.2(5) . . y
N4 C8 N3 108.8(5) . . y
N4 C8 S2 127.0(5) . . y
N3 C8 S2 124.2(5) . . y
C10 C9 C14 121.9(7) . . y
C10 C9 N3 133.1(7) . . y
C14 C9 N3 105.0(5) . . y
C11 C10 C9 117.4(7) . . y
C10 C11 C12 121.6(7) . . y
C11 C12 C13 121.1(7) . . y
C14 C13 C12 116.8(7) . . y
C13 C14 N4 130.7(6) . . y
C13 C14 C9 121.3(6) . . y
N4 C14 C9 108.0(6) . . y
C16 C15 P2 113.6(4) . . y
C15 C16 C17 110.5(5) . . y
C16 C17 P1 111.3(4) . . y
C19 C18 C23 119.2(6) . . y
C19 C18 P2 122.9(5) . . y
C23 C18 P2 117.9(5) . . y
C18 C19 C20 119.1(7) . . y
C21 C20 C19 121.3(7) . . y
C20 C21 C22 120.1(7) . . y
C21 C22 C23 119.3(7) . . y
C18 C23 C22 120.8(6) . . y
C25 C24 C29 118.1(6) . . y
C25 C24 P2 121.9(5) . . y
C29 C24 P2 120.0(5) . . y
C26 C25 C24 120.7(7) . . y
C27 C26 C25 120.3(7) . . y
C28 C27 C26 120.8(8) . . y
C27 C28 C29 119.5(8) . . y
C24 C29 C28 120.6(7) . . y
C35 C30 C31 118.4(6) . . y
C35 C30 P1 120.2(5) . . y
C31 C30 P1 121.4(5) . . y
C32 C31 C30 121.3(6) . . y
C31 C32 C33 119.9(7) . . y
C34 C33 C32 118.8(7) . . y
C33 C34 C35 121.1(6) . . y
C30 C35 C34 120.4(6) . . y
C41 C36 C37 118.6(7) . . y
C41 C36 P1 123.1(6) . . y
C37 C36 P1 118.2(5) . . y
C38 C37 C36 121.8(8) . . y
C37 C38 C39 120.3(9) . . y
C38 C39 C40 119.5(8) . . y
C39 C40 C41 120.9(9) . . y
C36 C41 C40 118.9(9) . . y
F2 C42 F1 106.0(7) . . y
F2 C42 F3 109.1(6) . . y
F1 C42 F3 103.7(6) . . y
F2 C42 C43 111.4(6) . . y
F1 C42 C43 113.5(6) . . y
F3 C42 C43 112.6(7) . . y
O2 C43 O1 129.2(7) . . y
O2 C43 C42 113.7(7) . . y
O1 C43 C42 117.0(7) . . y
O4 C44 O3 129.1(9) . . y
O4 C44 C45 115.0(7) . . y
O3 C44 C45 115.8(8) . . y
F6 C45 F5 105.7(9) . . y
F6 C45 F4 106.7(9) . . y
F5 C45 F4 103.2(10) . . y
F6 C45 C44 113.3(9) . . y
F5 C45 C44 113.2(9) . . y
F4 C45 C44 113.8(8) . . y

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        28.31
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.316
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.170