Supplementary Material (ESI) for Dalton Transactions
This journal is © The Royal Society of Chemistry 2003

data_global
_publ_contact_author_email       ALAGUNA@POSTA.UNIZAR.ES
_publ_contact_author_name        'Prof Antonio Laguna'
_journal_name_full               'J.Chem.Soc.,Dalton Trans.'
_journal_coden_Cambridge         0186
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
A.Laguna
O.Crespo
E.J.Fernandez
P.G.Jones
;
J.M.Lopez-de-Luzuriaga
;
M.Monge
M.E.Olmos
J.Perez

data_logbjut
_database_code_CSD               200117

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H14 Au Cl N P S'
_chemical_formula_weight         491.71

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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   'P 21/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                   9.3007(9)
_cell_length_b                   9.0894(8)
_cell_length_c                   18.4826(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.385(3)
_cell_angle_gamma                90.00
_cell_volume                     1545.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    143(2)
_cell_measurement_reflns_used    7245
_cell_measurement_theta_min      2
_cell_measurement_theta_max      28

_exptl_crystal_description       column
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             928
_exptl_absorpt_coefficient_mu    9.913
_exptl_absorpt_correction_type   'multiple scans (SADABS)'
_exptl_absorpt_correction_T_min  0.559
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      143(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  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w-scans
_diffrn_detector_area_resol_mean 8.192
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12477
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.50
_diffrn_reflns_theta_max         30.00
_reflns_number_total             4494
_reflns_number_gt                3816
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0180P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'rigid methyls, others riding'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4494
_refine_ls_number_parameters     173
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0219
_refine_ls_wR_factor_ref         0.0432
_refine_ls_wR_factor_gt          0.0419
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.992
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au 0.243464(11) 0.652034(10) 0.556923(6) 0.01796(3) Uani 1 1 d . . .
P P 0.28677(7) 0.41379(7) 0.57755(4) 0.01514(13) Uani 1 1 d . . .
S S 0.09155(8) 0.44335(8) 0.69034(4) 0.02281(14) Uani 1 1 d . . .
Cl Cl 0.18868(9) 0.89564(8) 0.53843(6) 0.0365(2) Uani 1 1 d . . .
N N 0.0867(3) 0.2090(3) 0.60472(15) 0.0259(5) Uani 1 1 d U . .
H0 H 0.1189 0.1637 0.5682 0.031 Uiso 1 1 calc R . .
C1 C 0.1400(3) 0.3398(3) 0.62408(15) 0.0168(5) Uani 1 1 d U . .
C2 C -0.0229(4) 0.1351(4) 0.6408(2) 0.0375(8) Uani 1 1 d U . .
H2A H 0.0082 0.1349 0.6938 0.045 Uiso 1 1 calc R . .
H2B H -0.0348 0.0336 0.6231 0.045 Uiso 1 1 calc R . .
H2C H -0.1157 0.1874 0.6297 0.045 Uiso 1 1 calc R . .
C11 C 0.4482(3) 0.3707(3) 0.64111(15) 0.0175(5) Uani 1 1 d DU . .
C12 C 0.4584(3) 0.2412(3) 0.68275(17) 0.0260(6) Uani 1 1 d DU . .
H12 H 0.3793 0.1741 0.6778 0.031 Uiso 1 1 calc R . .
C13 C 0.5828(3) 0.2110(4) 0.73088(19) 0.0315(7) Uani 1 1 d DU . .
H13 H 0.5892 0.1229 0.7589 0.038 Uiso 1 1 calc R . .
C14 C 0.6986(3) 0.3087(4) 0.73851(18) 0.0294(7) Uani 1 1 d DU . .
H14 H 0.7840 0.2880 0.7718 0.035 Uiso 1 1 calc R . .
C15 C 0.6890(3) 0.4361(3) 0.69748(19) 0.0304(7) Uani 1 1 d DU . .
H15 H 0.7681 0.5033 0.7028 0.037 Uiso 1 1 calc R . .
C16 C 0.5648(3) 0.4671(3) 0.64858(17) 0.0242(6) Uani 1 1 d DU . .
H16 H 0.5598 0.5545 0.6202 0.029 Uiso 1 1 calc R . .
C21 C 0.2942(3) 0.3019(3) 0.49690(15) 0.0164(5) Uani 1 1 d DU . .
C22 C 0.4126(3) 0.2119(3) 0.48895(16) 0.0192(5) Uani 1 1 d DU . .
H22 H 0.4916 0.2035 0.5276 0.023 Uiso 1 1 calc R . .
C23 C 0.4145(3) 0.1346(3) 0.42429(17) 0.0228(6) Uani 1 1 d DU . .
H23 H 0.4955 0.0743 0.4186 0.027 Uiso 1 1 calc R . .
C24 C 0.2994(3) 0.1449(3) 0.36822(17) 0.0242(6) Uani 1 1 d DU . .
H24 H 0.3013 0.0915 0.3242 0.029 Uiso 1 1 calc R . .
C25 C 0.1807(3) 0.2333(3) 0.37615(16) 0.0238(6) Uani 1 1 d DU . .
H25 H 0.1011 0.2394 0.3377 0.029 Uiso 1 1 calc R . .
C26 C 0.1783(3) 0.3125(3) 0.43993(16) 0.0201(6) Uani 1 1 d DU . .
H26 H 0.0977 0.3740 0.4449 0.024 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Au 0.01861(5) 0.01307(5) 0.02189(6) 0.00174(4) 0.00196(4) 0.00084(4)
P 0.0168(3) 0.0140(3) 0.0151(3) 0.0012(3) 0.0037(3) 0.0000(2)
S 0.0241(3) 0.0263(3) 0.0192(3) -0.0051(3) 0.0070(3) 0.0003(3)
Cl 0.0342(4) 0.0156(3) 0.0578(6) 0.0051(4) 0.0009(4) 0.0049(3)
N 0.0327(13) 0.0224(11) 0.0257(14) -0.0061(11) 0.0145(11) -0.0104(10)
C1 0.0176(12) 0.0183(12) 0.0150(12) 0.0036(11) 0.0041(10) -0.0004(10)
C2 0.0439(19) 0.0347(18) 0.038(2) -0.0058(15) 0.0200(16) -0.0209(15)
C11 0.0185(12) 0.0176(12) 0.0164(13) -0.0001(10) 0.0026(10) 0.0008(9)
C12 0.0220(13) 0.0235(14) 0.0318(17) 0.0097(13) 0.0022(13) -0.0020(11)
C13 0.0299(15) 0.0327(16) 0.0321(18) 0.0162(14) 0.0050(14) 0.0058(13)
C14 0.0218(14) 0.0385(16) 0.0264(17) 0.0071(14) -0.0014(13) 0.0060(12)
C15 0.0163(13) 0.0329(16) 0.041(2) 0.0068(15) 0.0007(13) -0.0027(11)
C16 0.0227(13) 0.0213(13) 0.0287(16) 0.0064(12) 0.0039(12) 0.0003(11)
C21 0.0198(12) 0.0145(11) 0.0157(13) 0.0024(10) 0.0056(10) -0.0017(9)
C22 0.0193(12) 0.0184(12) 0.0202(14) 0.0006(11) 0.0034(11) -0.0002(10)
C23 0.0249(14) 0.0190(13) 0.0258(15) -0.0016(12) 0.0078(12) 0.0037(10)
C24 0.0313(15) 0.0208(13) 0.0214(14) -0.0049(12) 0.0064(12) -0.0052(11)
C25 0.0238(13) 0.0258(14) 0.0212(15) 0.0013(12) 0.0011(12) -0.0046(11)
C26 0.0174(12) 0.0217(13) 0.0214(14) 0.0000(11) 0.0034(11) -0.0005(10)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au P 2.2254(7) . ?
Au Cl 2.2866(8) . ?
P C11 1.809(3) . ?
P C21 1.814(3) . ?
P C1 1.844(3) . ?
S C1 1.658(3) . ?
N C1 1.318(3) . ?
N C2 1.461(4) . ?
C11 C16 1.386(4) . ?
C11 C12 1.401(4) . ?
C12 C13 1.381(4) . ?
C13 C14 1.387(4) . ?
C14 C15 1.380(4) . ?
C15 C16 1.387(4) . ?
C21 C26 1.396(4) . ?
C21 C22 1.398(4) . ?
C22 C23 1.388(4) . ?
C23 C24 1.380(4) . ?
C24 C25 1.391(4) . ?
C25 C26 1.384(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P Au Cl 177.13(3) . . ?
C11 P C21 106.55(12) . . ?
C11 P C1 102.65(12) . . ?
C21 P C1 107.36(12) . . ?
C11 P Au 115.75(8) . . ?
C21 P Au 115.62(9) . . ?
C1 P Au 107.87(8) . . ?
C1 N C2 123.4(3) . . ?
N C1 S 125.5(2) . . ?
N C1 P 118.5(2) . . ?
S C1 P 115.92(14) . . ?
C16 C11 C12 119.2(2) . . ?
C16 C11 P 119.4(2) . . ?
C12 C11 P 121.4(2) . . ?
C13 C12 C11 120.3(3) . . ?
C12 C13 C14 120.2(3) . . ?
C15 C14 C13 119.6(3) . . ?
C14 C15 C16 120.6(3) . . ?
C11 C16 C15 120.1(3) . . ?
C26 C21 C22 119.7(3) . . ?
C26 C21 P 117.62(19) . . ?
C22 C21 P 122.7(2) . . ?
C23 C22 C21 119.7(3) . . ?
C24 C23 C22 120.4(3) . . ?
C23 C24 C25 120.0(3) . . ?
C26 C25 C24 120.1(3) . . ?
C25 C26 C21 120.0(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N H0 Cl 0.88 2.60 3.294(3) 136.3 1_545
C23 H23 Cl 0.95 2.94 3.665(3) 133.9 3_666
C26 H26 Au 0.95 3.18 3.944(3) 139.1 3_566

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.680
_refine_diff_density_min         -1.395
_refine_diff_density_rms         0.147

data_vbig
_database_code_CSD               200118

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H42 Au Cl N3 O4 P3 S3'
_chemical_formula_weight         1074.29

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   P-3

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

_cell_length_a                   14.0697(9)
_cell_length_b                   14.0697(9)
_cell_length_c                   14.7342(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2526.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    64
_cell_measurement_theta_min      5
_cell_measurement_theta_max      12.5

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1072
_exptl_absorpt_coefficient_mu    3.223
_exptl_absorpt_correction_type   Psi-scans
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'Siemens P4'
_diffrn_measurement_method       /w-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count 247
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4944
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_theta_min         3.21
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2960
_reflns_number_gt                2538
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Simens XSCANS'
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97

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

Ill-defined residual electron density close to the threefold axis may
be caused by disordered solvent (petrol ether components?).
The largest such peak was arbitrarily refined as a C atom. Values for M,
density, etc., do not include any solvent.
;

_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^)+(0.0588P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2960
_refine_ls_number_parameters     175
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0901
_refine_ls_wR_factor_gt          0.0875
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au 0.6667 0.3333 0.74813(2) 0.02441(12) Uani 1 3 d S . .
P P 0.47254(10) 0.22690(11) 0.73587(9) 0.0283(3) Uani 1 1 d . . .
S S 0.29493(15) 0.29230(19) 0.74510(11) 0.0633(5) Uani 1 1 d . . .
N N 0.4316(4) 0.3196(4) 0.8775(3) 0.0368(10) Uani 1 1 d U . .
H0 H 0.4856 0.3132 0.8975 0.044 Uiso 1 1 calc R . .
C1 C 0.3961(4) 0.2852(4) 0.7945(3) 0.0333(12) Uani 1 1 d U . .
C2 C 0.3846(5) 0.3675(6) 0.9371(4) 0.0529(16) Uani 1 1 d U . .
H2A H 0.3861 0.4290 0.9075 0.063 Uiso 1 1 calc R . .
H2B H 0.4266 0.3916 0.9922 0.063 Uiso 1 1 calc R . .
H2C H 0.3101 0.3135 0.9511 0.063 Uiso 1 1 calc R . .
C11 C 0.4376(4) 0.2192(4) 0.6165(3) 0.0323(11) Uani 1 1 d DU . .
C12 C 0.4984(4) 0.3109(5) 0.5621(4) 0.0422(13) Uani 1 1 d DU . .
H12 H 0.5542 0.3750 0.5877 0.051 Uiso 1 1 calc R . .
C13 C 0.4765(5) 0.3073(5) 0.4698(4) 0.0532(16) Uani 1 1 d DU . .
H13 H 0.5158 0.3695 0.4340 0.064 Uiso 1 1 calc R . .
C14 C 0.3955(5) 0.2102(5) 0.4315(4) 0.0552(16) Uani 1 1 d DU . .
H14 H 0.3817 0.2067 0.3695 0.066 Uiso 1 1 calc R . .
C15 C 0.3362(7) 0.1201(6) 0.4845(4) 0.067(2) Uani 1 1 d DU . .
H15 H 0.2815 0.0556 0.4585 0.080 Uiso 1 1 calc R . .
C16 C 0.3566(5) 0.1236(5) 0.5775(4) 0.0487(15) Uani 1 1 d DU . .
H16 H 0.3157 0.0617 0.6131 0.058 Uiso 1 1 calc R . .
C21 C 0.3998(4) 0.0854(4) 0.7749(4) 0.0386(12) Uani 1 1 d DU . .
C22 C 0.4450(5) 0.0193(4) 0.7560(4) 0.0506(15) Uani 1 1 d DU . .
H22 H 0.5127 0.0491 0.7270 0.061 Uiso 1 1 calc R . .
C23 C 0.3886(6) -0.0927(5) 0.7807(5) 0.0655(19) Uani 1 1 d DU . .
H23 H 0.4186 -0.1372 0.7688 0.079 Uiso 1 1 calc R . .
C24 C 0.2881(6) -0.1346(5) 0.8229(5) 0.069(2) Uani 1 1 d DU . .
H24 H 0.2510 -0.2078 0.8406 0.083 Uiso 1 1 calc R . .
C25 C 0.2410(6) -0.0706(6) 0.8394(5) 0.070(2) Uani 1 1 d DU . .
H25 H 0.1715 -0.1015 0.8654 0.084 Uiso 1 1 calc R . .
C26 C 0.2975(5) 0.0395(5) 0.8173(4) 0.0529(16) Uani 1 1 d DU . .
H26 H 0.2673 0.0834 0.8307 0.063 Uiso 1 1 calc R . .
X1 C 0.0000 0.0000 0.8074(10) 0.081(4) Uiso 1 3 d S . .
Cl Cl 0.6667 0.3333 1.00989(14) 0.0342(5) Uani 1 3 d S . .
O1 O 0.6667 0.3333 1.1059(5) 0.060(2) Uani 1 3 d S . .
O2 O 0.5725(3) 0.2361(3) 0.9759(3) 0.0578(12) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Au 0.02407(14) 0.02407(14) 0.02510(18) 0.000 0.000 0.01203(7)
P 0.0233(7) 0.0291(7) 0.0295(7) 0.0020(5) -0.0027(5) 0.0109(5)
S 0.0569(11) 0.1186(16) 0.0432(9) -0.0128(10) -0.0136(8) 0.0655(12)
N 0.034(2) 0.050(3) 0.031(2) 0.001(2) -0.0025(19) 0.025(2)
C1 0.026(3) 0.039(3) 0.032(3) 0.006(2) 0.001(2) 0.014(2)
C2 0.059(4) 0.072(4) 0.035(3) -0.003(3) 0.004(3) 0.039(4)
C11 0.032(3) 0.040(3) 0.030(3) 0.000(2) -0.002(2) 0.022(2)
C12 0.037(3) 0.046(3) 0.037(3) 0.001(2) -0.005(2) 0.016(3)
C13 0.058(4) 0.062(4) 0.037(3) 0.010(3) -0.001(3) 0.029(3)
C14 0.075(5) 0.066(4) 0.033(3) -0.004(3) -0.005(3) 0.042(4)
C15 0.090(6) 0.053(4) 0.043(3) -0.014(3) -0.021(4) 0.024(4)
C16 0.058(4) 0.043(3) 0.035(3) -0.004(3) -0.012(3) 0.018(3)
C21 0.036(3) 0.033(3) 0.036(3) 0.004(2) -0.013(2) 0.010(2)
C22 0.046(3) 0.030(3) 0.063(4) 0.002(3) -0.019(3) 0.009(3)
C23 0.068(4) 0.034(3) 0.079(5) 0.001(3) -0.041(4) 0.014(3)
C24 0.065(4) 0.037(3) 0.060(4) 0.014(3) -0.033(3) -0.008(3)
C25 0.057(4) 0.053(4) 0.058(4) 0.014(3) -0.006(3) -0.005(3)
C26 0.041(3) 0.046(3) 0.048(4) 0.006(3) -0.004(3) 0.003(3)
Cl 0.0362(8) 0.0362(8) 0.0302(11) 0.000 0.000 0.0181(4)
O1 0.075(3) 0.075(3) 0.030(4) 0.000 0.000 0.0373(17)
O2 0.047(3) 0.046(3) 0.062(3) -0.007(2) -0.013(2) 0.010(2)

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

;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au P 2.3759(13) 2_655 y
Au P 2.3759(13) . ?
Au P 2.3759(13) 3_665 ?
P C11 1.814(5) . y
P C21 1.818(5) . y
P C1 1.860(5) . y
S C1 1.645(5) . y
N C1 1.319(7) . y
N C2 1.452(7) . y
C11 C16 1.381(7) . ?
C11 C12 1.391(7) . ?
C12 C13 1.390(7) . ?
C13 C14 1.388(8) . ?
C14 C15 1.363(8) . ?
C15 C16 1.395(8) . ?
C21 C22 1.392(8) . ?
C21 C26 1.396(8) . ?
C22 C23 1.413(8) . ?
C23 C24 1.378(9) . ?
C24 C25 1.381(10) . ?
C25 C26 1.381(8) . ?
Cl O1 1.415(7) . ?
Cl O2 1.438(4) 2_655 ?
Cl O2 1.438(4) . ?
Cl O2 1.438(4) 3_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P Au P 119.429(9) 2_655 . y
P Au P 119.429(9) 2_655 3_665 ?
P Au P 119.429(9) . 3_665 ?
C11 P C21 104.7(2) . . y
C11 P C1 106.1(2) . . y
C21 P C1 101.7(3) . . y
C11 P Au 107.64(17) . . y
C21 P Au 120.43(17) . . y
C1 P Au 115.02(17) . . y
C1 N C2 123.7(5) . . y
N C1 S 124.7(4) . . y
N C1 P 113.3(4) . . y
S C1 P 122.0(3) . . y
C16 C11 C12 119.2(5) . . ?
C16 C11 P 122.0(4) . . ?
C12 C11 P 118.7(4) . . ?
C13 C12 C11 120.6(5) . . ?
C14 C13 C12 119.4(6) . . ?
C15 C14 C13 120.1(6) . . ?
C14 C15 C16 120.7(6) . . ?
C11 C16 C15 119.9(6) . . ?
C22 C21 C26 119.4(5) . . ?
C22 C21 P 118.2(4) . . ?
C26 C21 P 122.3(4) . . ?
C21 C22 C23 120.2(6) . . ?
C24 C23 C22 118.5(7) . . ?
C23 C24 C25 121.7(6) . . ?
C24 C25 C26 119.6(7) . . ?
C25 C26 C21 120.5(7) . . ?
O1 Cl O2 110.4(2) . 2_655 ?
O1 Cl O2 110.4(2) . . ?
O2 Cl O2 108.5(2) 2_655 . ?
O1 Cl O2 110.4(2) . 3_665 ?
O2 Cl O2 108.5(2) 2_655 3_665 ?
O2 Cl O2 108.5(2) . 3_665 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N H0 O2 0.86 2.31 3.120(6) 157.3 .
N H0 O2 0.86 2.48 3.178(6) 138.5 3_665

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.159
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.122

data_lunes
_database_code_CSD               200119

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H26 Au2 N2 P2 S2'
_chemical_formula_weight         910.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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           orthorombic
_symmetry_space_group_name_H-M   'P c c n'

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

_cell_length_a                   23.576(3)
_cell_length_b                   7.0362(10)
_cell_length_c                   16.6857(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2768.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    65
_cell_measurement_theta_min      10
_cell_measurement_theta_max      25

_exptl_crystal_description       yellow
_exptl_crystal_colour            tablet
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1712
_exptl_absorpt_coefficient_mu    10.876
_exptl_absorpt_correction_type   Psi-scans
_exptl_absorpt_correction_T_min  0.321
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_process_details   ?

_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  'Siemens P4'
_diffrn_measurement_method       \w-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count 247
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            4112
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         24.99
_reflns_number_total             2440
_reflns_number_gt                1814
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Siemens XSCANS'
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0389P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'rigid methyl, others riding'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2440
_refine_ls_number_parameters     164
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0652
_refine_ls_wR_factor_gt          0.0622
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_restrained_S_all      0.898
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au 0.225733(10) 0.05984(3) 0.060024(14) 0.01722(9) Uani 1 1 d . . .
P P 0.15101(7) 0.2359(2) 0.10270(10) 0.0161(4) Uani 1 1 d . . .
S S 0.19429(7) 0.5782(2) 0.00258(10) 0.0235(4) Uani 1 1 d . . .
N N 0.0896(2) 0.4182(8) -0.0064(3) 0.0231(13) Uani 1 1 d U . .
C1 C 0.1380(3) 0.4213(9) 0.0259(4) 0.0183(14) Uani 1 1 d U . .
C2 C 0.0777(3) 0.5504(11) -0.0719(4) 0.0343(18) Uani 1 1 d U . .
H2A H 0.0957 0.6730 -0.0606 0.041 Uiso 1 1 calc R . .
H2B H 0.0366 0.5681 -0.0769 0.041 Uiso 1 1 calc R . .
H2C H 0.0928 0.4987 -0.1221 0.041 Uiso 1 1 calc R . .
C11 C 0.0847(3) 0.1150(8) 0.1184(3) 0.0167(14) Uani 1 1 d DU . .
C12 C 0.0735(3) -0.0494(11) 0.0767(4) 0.041(2) Uani 1 1 d DU . .
H12 H 0.1014 -0.1008 0.0417 0.049 Uiso 1 1 calc R . .
C13 C 0.0213(4) -0.1408(13) 0.0857(5) 0.058(3) Uani 1 1 d DU . .
H13 H 0.0139 -0.2544 0.0567 0.070 Uiso 1 1 calc R . .
C14 C -0.0190(3) -0.0685(11) 0.1355(5) 0.0401(19) Uani 1 1 d DU . .
H14 H -0.0546 -0.1303 0.1407 0.048 Uiso 1 1 calc R . .
C15 C -0.0079(3) 0.0935(11) 0.1781(5) 0.0370(19) Uani 1 1 d DU . .
H15 H -0.0357 0.1427 0.2138 0.044 Uiso 1 1 calc R . .
C16 C 0.0435(3) 0.1863(10) 0.1693(4) 0.0305(16) Uani 1 1 d DU . .
H16 H 0.0506 0.2998 0.1985 0.037 Uiso 1 1 calc R . .
C21 C 0.1628(2) 0.3612(9) 0.1967(3) 0.0166(14) Uani 1 1 d DU . .
C22 C 0.1563(3) 0.5553(10) 0.2053(4) 0.0333(18) Uani 1 1 d DU . .
H22 H 0.1461 0.6301 0.1601 0.040 Uiso 1 1 calc R . .
C23 C 0.1643(3) 0.6418(11) 0.2784(4) 0.041(2) Uani 1 1 d DU . .
H23 H 0.1599 0.7754 0.2837 0.050 Uiso 1 1 calc R . .
C24 C 0.1788(3) 0.5326(11) 0.3439(4) 0.0364(18) Uani 1 1 d DU . .
H24 H 0.1855 0.5926 0.3940 0.044 Uiso 1 1 calc R . .
C25 C 0.1838(3) 0.3389(11) 0.3380(4) 0.0353(18) Uani 1 1 d DU . .
H25 H 0.1915 0.2635 0.3840 0.042 Uiso 1 1 calc R . .
C26 C 0.1773(3) 0.2556(10) 0.2630(4) 0.0324(17) Uani 1 1 d DU . .
H26 H 0.1829 0.1226 0.2575 0.039 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Au 0.01012(13) 0.02039(14) 0.02116(14) -0.00150(11) 0.00054(11) -0.00224(12)
P 0.0090(8) 0.0209(9) 0.0185(8) 0.0023(7) -0.0002(7) -0.0026(8)
S 0.0141(9) 0.0245(9) 0.0321(9) 0.0110(8) -0.0014(7) -0.0022(8)
N 0.014(3) 0.031(3) 0.024(3) 0.003(3) -0.004(2) -0.002(3)
C1 0.011(3) 0.022(3) 0.022(3) 0.000(3) 0.002(3) 0.001(3)
C2 0.022(4) 0.046(5) 0.035(4) 0.010(4) -0.016(3) -0.014(4)
C11 0.010(3) 0.022(3) 0.018(3) 0.005(3) 0.003(2) -0.002(3)
C12 0.029(4) 0.040(5) 0.054(5) -0.020(4) 0.015(4) -0.015(4)
C13 0.039(5) 0.055(6) 0.080(7) -0.027(5) 0.022(5) -0.031(5)
C14 0.017(4) 0.049(5) 0.054(5) 0.009(4) 0.001(3) -0.016(4)
C15 0.019(4) 0.048(5) 0.044(5) 0.005(4) 0.014(3) -0.005(4)
C16 0.022(4) 0.030(4) 0.040(4) -0.006(3) 0.003(3) -0.001(3)
C21 0.002(3) 0.032(3) 0.016(3) 0.001(3) 0.001(2) -0.001(3)
C22 0.045(5) 0.028(4) 0.028(4) -0.003(3) 0.003(3) 0.006(4)
C23 0.063(6) 0.029(4) 0.032(4) -0.011(3) 0.005(4) 0.009(4)
C24 0.030(4) 0.054(4) 0.025(4) -0.014(3) -0.004(3) 0.002(4)
C25 0.036(5) 0.048(4) 0.022(4) 0.002(3) -0.007(3) 0.004(4)
C26 0.035(4) 0.032(4) 0.030(4) 0.002(3) -0.004(3) 0.000(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
Au P 2.2685(16) . y
Au S 2.3276(17) 2 y
Au Au 2.9104(6) 2 y
P C11 1.798(6) . ?
P C21 1.821(6) . ?
P C1 1.854(7) . ?
S C1 1.770(7) . ?
S Au 2.3276(17) 2 ?
N C1 1.262(8) . ?
N C2 1.463(8) . ?
C11 C12 1.376(8) . ?
C11 C16 1.385(8) . ?
C12 C13 1.397(10) . ?
C13 C14 1.361(10) . ?
C14 C15 1.369(9) . ?
C15 C16 1.385(9) . ?
C21 C26 1.376(8) . ?
C21 C22 1.382(8) . ?
C22 C23 1.377(9) . ?
C23 C24 1.378(9) . ?
C24 C25 1.371(9) . ?
C25 C26 1.390(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
P Au S 170.52(6) . 2 y
P Au Au 78.64(4) . 2 y
S Au Au 93.74(4) 2 2 y
C11 P C21 103.7(3) . . ?
C11 P C1 106.8(3) . . ?
C21 P C1 106.3(3) . . ?
C11 P Au 117.5(2) . . y
C21 P Au 114.59(19) . . y
C1 P Au 107.2(2) . . y
C1 S Au 104.9(2) . 2 y
C1 N C2 118.7(6) . . y
N C1 S 126.6(5) . . y
N C1 P 115.6(5) . . y
S C1 P 117.8(3) . . y
C12 C11 C16 118.7(6) . . ?
C12 C11 P 119.4(5) . . ?
C16 C11 P 121.8(5) . . ?
C11 C12 C13 120.1(7) . . ?
C14 C13 C12 120.6(7) . . ?
C13 C14 C15 119.7(7) . . ?
C14 C15 C16 120.3(7) . . ?
C11 C16 C15 120.5(7) . . ?
C26 C21 C22 118.6(6) . . ?
C26 C21 P 118.0(5) . . ?
C22 C21 P 123.4(5) . . ?
C23 C22 C21 120.9(7) . . ?
C22 C23 C24 119.3(7) . . ?
C25 C24 C23 121.2(7) . . ?
C24 C25 C26 118.3(7) . . ?
C21 C26 C25 121.6(7) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.418
_refine_diff_density_min         -1.590
_refine_diff_density_rms         0.187

data_miguel
_database_code_CSD               200468

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H28 Au4 F20 N2 P2 S2'
_chemical_formula_weight         1974.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   16.8870(2)
_cell_length_b                   12.6690(2)
_cell_length_c                   25.0874(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.2227(9)
_cell_angle_gamma                90.00
_cell_volume                     5363.20(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    12556
_cell_measurement_theta_min      5.12
_cell_measurement_theta_max      26.73

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3648
_exptl_absorpt_coefficient_mu    11.155
_exptl_absorpt_correction_type   multiscan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   Scalepack

_exptl_special_details           
; 
multi-scan based on symmetry-related measurements
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\w- & \f- scan'
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            56611
_diffrn_reflns_av_R_equivalents  0.1010
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.21
_diffrn_reflns_theta_max         27.89
_reflns_number_total             12730
_reflns_number_gt                7923
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0577P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11295
_refine_ls_number_parameters     741
_refine_ls_number_restraints     274
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1082
_refine_ls_wR_factor_gt          0.0957
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.014
_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 0.127449(19) 0.85599(3) 0.320198(12) 0.02443(10) Uani 1 1 d . . .
Au2 Au 0.22926(2) 0.64689(3) 0.330478(13) 0.02959(10) Uani 1 1 d . . .
Au3 Au 0.29145(2) 0.40596(3) 0.310921(12) 0.02740(10) Uani 1 1 d . . .
Au4 Au 0.37470(2) 0.19406(3) 0.303646(12) 0.02449(10) Uani 1 1 d . . .
C1 C 0.1075(4) 0.8812(6) 0.4000(3) 0.0252(18) Uani 1 1 d DU . .
C2 C 0.1235(5) 0.9737(8) 0.4262(3) 0.042(2) Uani 1 1 d DU . .
C3 C 0.1222(6) 0.9821(10) 0.4807(4) 0.071(3) Uani 1 1 d DU . .
C4 C 0.1065(7) 0.8951(8) 0.5108(4) 0.071(3) Uani 1 1 d DU . .
C5 C 0.0880(6) 0.8018(10) 0.4861(4) 0.056(3) Uani 1 1 d DU . .
C6 C 0.0886(5) 0.7957(8) 0.4312(3) 0.032(2) Uani 1 1 d DU . .
F1 F 0.1433(4) 1.0606(5) 0.3989(3) 0.0619(18) Uani 1 1 d DU . .
F2 F 0.1380(6) 1.0761(7) 0.5051(3) 0.114(3) Uani 1 1 d DU . .
F3 F 0.1056(6) 0.8988(9) 0.5644(2) 0.121(4) Uani 1 1 d DU . .
F4 F 0.0733(4) 0.7147(7) 0.5150(2) 0.079(2) Uani 1 1 d DU . .
F5 F 0.0712(3) 0.7022(5) 0.4086(2) 0.0454(14) Uani 1 1 d DU . .
C11 C 0.2852(4) 0.6951(6) 0.3993(3) 0.0265(18) Uani 1 1 d DU . .
C12 C 0.3474(4) 0.7643(6) 0.4016(3) 0.029(2) Uani 1 1 d DU . .
C13 C 0.3824(5) 0.8013(7) 0.4485(3) 0.037(2) Uani 1 1 d DU . .
C14 C 0.3550(5) 0.7691(8) 0.4957(3) 0.038(2) Uani 1 1 d DU . .
C15 C 0.2948(5) 0.6997(8) 0.4961(3) 0.037(2) Uani 1 1 d DU . .
C16 C 0.2603(5) 0.6646(7) 0.4490(3) 0.029(2) Uani 1 1 d DU . .
F6 F 0.3781(3) 0.8010(5) 0.35529(19) 0.0458(15) Uani 1 1 d DU . .
F7 F 0.4439(3) 0.8710(5) 0.4471(2) 0.0561(17) Uani 1 1 d DU . .
F8 F 0.3878(4) 0.8076(6) 0.5425(2) 0.0631(19) Uani 1 1 d DU . .
F9 F 0.2664(3) 0.6659(5) 0.54385(19) 0.0532(17) Uani 1 1 d DU . .
F10 F 0.1994(3) 0.5958(4) 0.4527(2) 0.0405(13) Uani 1 1 d DU . .
C21 C 0.2305(4) 0.3621(6) 0.3760(3) 0.0246(18) Uani 1 1 d DU . .
C22 C 0.1574(4) 0.3143(6) 0.3724(3) 0.0264(19) Uani 1 1 d DU . .
C23 C 0.1139(5) 0.2895(6) 0.4166(3) 0.029(2) Uani 1 1 d DU . .
C24 C 0.1438(5) 0.3119(8) 0.4671(3) 0.034(2) Uani 1 1 d DU . .
C25 C 0.2175(5) 0.3586(7) 0.4721(3) 0.0279(19) Uani 1 1 d DU . .
C26 C 0.2586(5) 0.3824(7) 0.4274(3) 0.0269(19) Uani 1 1 d DU . .
F11 F 0.1233(3) 0.2900(5) 0.32430(18) 0.0398(14) Uani 1 1 d DU . .
F12 F 0.0414(3) 0.2452(5) 0.4099(2) 0.0434(14) Uani 1 1 d DU . .
F13 F 0.1027(3) 0.2918(5) 0.51013(19) 0.0464(15) Uani 1 1 d DU . .
F14 F 0.2482(3) 0.3801(5) 0.52107(19) 0.0521(17) Uani 1 1 d DU . .
F15 F 0.3304(3) 0.4320(5) 0.4356(2) 0.0409(14) Uani 1 1 d DU . .
C31 C 0.3858(4) 0.1622(6) 0.3847(3) 0.0248(18) Uani 1 1 d DU . .
C32 C 0.4252(4) 0.2306(6) 0.4181(3) 0.0241(18) Uani 1 1 d DU . .
C33 C 0.4229(5) 0.2254(7) 0.4728(3) 0.034(2) Uani 1 1 d DU . .
C34 C 0.3784(5) 0.1479(7) 0.4955(3) 0.034(2) Uani 1 1 d DU . .
C35 C 0.3382(6) 0.0776(7) 0.4633(3) 0.036(2) Uani 1 1 d DU . .
C36 C 0.3417(6) 0.0857(7) 0.4085(3) 0.035(2) Uani 1 1 d DU . .
F16 F 0.4692(3) 0.3081(4) 0.39684(19) 0.0417(14) Uani 1 1 d DU . .
F17 F 0.4618(3) 0.2962(5) 0.5037(2) 0.0517(16) Uani 1 1 d DU . .
F18 F 0.3746(3) 0.1423(5) 0.54840(18) 0.0528(17) Uani 1 1 d DU . .
F19 F 0.2970(4) 0.0001(5) 0.4862(2) 0.0619(18) Uani 1 1 d DU . .
F20 F 0.3027(4) 0.0115(5) 0.3792(2) 0.0526(16) Uani 1 1 d DU . .
S1 S 0.15859(14) 0.58185(19) 0.25666(9) 0.0319(6) Uani 1 1 d . . .
C41 C 0.1245(5) 0.6843(7) 0.2200(3) 0.0210(18) Uani 1 1 d U . .
N1 N 0.0716(4) 0.6705(6) 0.1808(3) 0.0303(18) Uani 1 1 d U . .
H1 H 0.0584 0.7237 0.1612 0.036 Uiso 1 1 calc R . .
C42 C 0.0341(6) 0.5673(9) 0.1690(4) 0.045(3) Uani 1 1 d U . .
H42A H 0.0744 0.5155 0.1635 0.068 Uiso 1 1 calc R . .
H42B H 0.0003 0.5732 0.1375 0.068 Uiso 1 1 calc R . .
H42C H 0.0031 0.5464 0.1985 0.068 Uiso 1 1 calc R . .
P1 P 0.15679(14) 0.82066(19) 0.23436(8) 0.0255(5) Uani 1 1 d . . .
C61 C 0.1098(5) 0.8965(7) 0.1813(3) 0.0246(19) Uani 1 1 d DU . .
C62 C 0.1491(6) 0.9191(7) 0.1345(3) 0.037(2) Uani 1 1 d DU . .
H62 H 0.2012 0.8968 0.1312 0.045 Uiso 1 1 calc R . .
C63 C 0.1114(6) 0.9742(7) 0.0930(3) 0.040(2) Uani 1 1 d DU . .
H63 H 0.1383 0.9890 0.0622 0.048 Uiso 1 1 calc R . .
C64 C 0.0339(6) 1.0072(8) 0.0974(3) 0.040(2) Uani 1 1 d DU . .
H64 H 0.0082 1.0429 0.0693 0.047 Uiso 1 1 calc R . .
C65 C -0.0052(5) 0.9867(7) 0.1438(3) 0.034(2) Uani 1 1 d DU . .
H65 H -0.0572 1.0095 0.1470 0.040 Uiso 1 1 calc R . .
C66 C 0.0324(5) 0.9328(7) 0.1853(3) 0.0253(19) Uani 1 1 d DU . .
H66 H 0.0057 0.9205 0.2164 0.030 Uiso 1 1 calc R . .
C71 C 0.2617(5) 0.8225(6) 0.2234(3) 0.027(2) Uani 1 1 d DU . .
C72 C 0.3070(5) 0.8981(7) 0.2504(3) 0.030(2) Uani 1 1 d DU . .
H72 H 0.2837 0.9412 0.2754 0.036 Uiso 1 1 calc R . .
C73 C 0.3874(5) 0.9102(8) 0.2404(3) 0.036(2) Uani 1 1 d DU . .
H73 H 0.4175 0.9610 0.2587 0.043 Uiso 1 1 calc R . .
C74 C 0.4213(5) 0.8471(7) 0.2040(3) 0.036(2) Uani 1 1 d DU . .
H74 H 0.4749 0.8550 0.1977 0.043 Uiso 1 1 calc R . .
C75 C 0.3781(5) 0.7718(8) 0.1762(4) 0.039(2) Uani 1 1 d DU . .
H75 H 0.4022 0.7296 0.1511 0.047 Uiso 1 1 calc R . .
C76 C 0.2969(5) 0.7592(8) 0.1859(3) 0.033(2) Uani 1 1 d DU . .
H76 H 0.2671 0.7086 0.1673 0.040 Uiso 1 1 calc R . .
S2 S 0.35985(14) 0.47048(19) 0.23961(9) 0.0330(6) Uani 1 1 d . . .
C51 C 0.3888(5) 0.3677(7) 0.2018(3) 0.024(2) Uani 1 1 d U . .
N2 N 0.4328(4) 0.3841(6) 0.1605(3) 0.0284(17) Uani 1 1 d U . .
H2 H 0.4457 0.3304 0.1417 0.034 Uiso 1 1 calc R . .
C52 C 0.4611(7) 0.4874(8) 0.1444(4) 0.044(3) Uani 1 1 d U . .
H52A H 0.4184 0.5260 0.1273 0.066 Uiso 1 1 calc R . .
H52B H 0.5032 0.4788 0.1201 0.066 Uiso 1 1 calc R . .
H52C H 0.4805 0.5254 0.1754 0.066 Uiso 1 1 calc R . .
P2 P 0.35470(13) 0.23294(19) 0.21582(8) 0.0242(5) Uani 1 1 d . . .
C81 C 0.4039(5) 0.1534(7) 0.1676(3) 0.0250(19) Uani 1 1 d DU . .
C82 C 0.3637(5) 0.1091(6) 0.1238(3) 0.028(2) Uani 1 1 d DU . .
H82 H 0.3095 0.1197 0.1186 0.033 Uiso 1 1 calc R . .
C83 C 0.4052(6) 0.0483(8) 0.0874(3) 0.041(2) Uani 1 1 d DU . .
H83 H 0.3780 0.0182 0.0582 0.050 Uiso 1 1 calc R . .
C84 C 0.4857(5) 0.0327(7) 0.0943(3) 0.037(2) Uani 1 1 d DU . .
H84 H 0.5130 -0.0067 0.0697 0.045 Uiso 1 1 calc R . .
C85 C 0.5253(6) 0.0763(8) 0.1382(4) 0.040(2) Uani 1 1 d DU . .
H85 H 0.5796 0.0660 0.1432 0.048 Uiso 1 1 calc R . .
C86 C 0.4848(5) 0.1354(8) 0.1751(3) 0.035(2) Uani 1 1 d DU . .
H86 H 0.5120 0.1632 0.2048 0.042 Uiso 1 1 calc R . .
C91 C 0.2515(5) 0.2406(7) 0.1950(3) 0.0259(19) Uani 1 1 d DU . .
C92 C 0.1974(5) 0.1884(7) 0.2262(3) 0.035(2) Uani 1 1 d DU . .
H92 H 0.2148 0.1511 0.2563 0.042 Uiso 1 1 calc R . .
C93 C 0.1169(6) 0.1925(9) 0.2117(4) 0.054(3) Uani 1 1 d DU . .
H93 H 0.0802 0.1586 0.2325 0.065 Uiso 1 1 calc R . .
C94 C 0.0914(6) 0.2472(8) 0.1660(4) 0.050(3) Uani 1 1 d DU . .
H94 H 0.0378 0.2491 0.1560 0.060 Uiso 1 1 calc R . .
C95 C 0.1461(6) 0.2989(9) 0.1355(4) 0.049(3) Uani 1 1 d DU . .
H95 H 0.1291 0.3358 0.1052 0.059 Uiso 1 1 calc R . .
C96 C 0.2250(5) 0.2959(8) 0.1499(3) 0.037(2) Uani 1 1 d DU . .
H96 H 0.2612 0.3312 0.1293 0.045 Uiso 1 1 calc R . .

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 0.02267(18) 0.0283(2) 0.02239(17) -0.00194(14) 0.00213(13) 0.00175(15)
Au2 0.0271(2) 0.0358(2) 0.02590(19) 0.00338(15) 0.00064(14) 0.00814(17)
Au3 0.0258(2) 0.0319(2) 0.02486(18) -0.00056(14) 0.00538(14) 0.00651(16)
Au4 0.02489(19) 0.0303(2) 0.01831(17) 0.00166(13) 0.00089(13) 0.00344(16)
C1 0.019(4) 0.035(5) 0.022(4) -0.011(3) 0.000(3) 0.001(4)
C2 0.039(6) 0.043(6) 0.044(5) -0.007(4) -0.008(5) 0.005(5)
C3 0.085(10) 0.082(7) 0.043(5) -0.038(4) -0.009(6) 0.029(7)
C4 0.069(9) 0.120(7) 0.023(5) -0.015(5) -0.004(5) 0.030(8)
C5 0.043(7) 0.098(7) 0.029(5) 0.010(4) 0.012(5) 0.023(6)
C6 0.016(5) 0.049(5) 0.032(4) 0.008(4) 0.004(4) 0.006(4)
F1 0.068(5) 0.033(4) 0.083(4) -0.010(3) -0.019(3) -0.008(3)
F2 0.160(9) 0.104(6) 0.076(5) -0.064(5) -0.030(5) 0.027(6)
F3 0.140(8) 0.199(10) 0.024(3) -0.025(4) 0.010(4) 0.049(7)
F4 0.052(4) 0.135(7) 0.053(4) 0.041(4) 0.026(3) 0.017(4)
F5 0.041(3) 0.041(4) 0.055(3) 0.008(3) 0.004(3) -0.004(3)
C11 0.021(4) 0.031(5) 0.026(4) 0.005(4) -0.007(3) 0.009(3)
C12 0.023(5) 0.035(6) 0.031(4) 0.012(4) 0.003(3) 0.010(4)
C13 0.025(5) 0.050(7) 0.035(4) 0.009(4) -0.001(4) -0.006(4)
C14 0.041(6) 0.042(7) 0.030(4) 0.007(4) -0.007(4) 0.003(4)
C15 0.033(5) 0.053(7) 0.025(4) 0.005(4) 0.008(4) 0.001(4)
C16 0.018(5) 0.032(6) 0.037(4) 0.002(4) 0.002(3) 0.004(4)
F6 0.039(3) 0.064(4) 0.034(3) 0.015(3) 0.006(2) 0.002(3)
F7 0.039(4) 0.076(5) 0.053(4) 0.018(3) -0.009(3) -0.018(3)
F8 0.067(4) 0.092(5) 0.028(3) 0.005(3) -0.016(3) -0.017(4)
F9 0.055(4) 0.078(5) 0.027(3) 0.010(3) 0.011(3) -0.003(3)
F10 0.037(3) 0.044(4) 0.041(3) 0.005(2) 0.005(2) -0.006(3)
C21 0.020(4) 0.031(5) 0.024(4) -0.002(3) 0.006(3) 0.015(4)
C22 0.018(4) 0.041(6) 0.020(4) -0.002(4) -0.001(3) 0.008(4)
C23 0.027(5) 0.029(6) 0.031(4) -0.007(4) 0.002(3) 0.000(4)
C24 0.032(5) 0.046(7) 0.024(4) -0.004(4) 0.006(3) 0.000(4)
C25 0.024(4) 0.035(6) 0.024(4) -0.005(4) -0.001(3) 0.005(4)
C26 0.021(4) 0.029(6) 0.030(4) -0.005(4) -0.004(3) 0.001(4)
F11 0.025(3) 0.069(4) 0.026(3) -0.019(2) 0.000(2) 0.001(3)
F12 0.028(3) 0.058(4) 0.044(3) -0.009(3) 0.006(2) -0.012(3)
F13 0.047(4) 0.063(4) 0.030(3) -0.002(3) 0.014(2) -0.014(3)
F14 0.044(4) 0.088(5) 0.024(3) -0.011(3) -0.002(2) -0.013(3)
F15 0.023(3) 0.050(4) 0.050(3) 0.002(3) 0.006(2) -0.007(3)
C31 0.032(5) 0.029(5) 0.014(4) 0.008(3) -0.001(3) 0.014(3)
C32 0.021(5) 0.025(5) 0.026(4) -0.001(3) 0.006(3) 0.007(3)
C33 0.032(5) 0.043(6) 0.027(4) -0.006(4) -0.007(4) 0.009(4)
C34 0.037(6) 0.053(6) 0.012(4) 0.000(4) 0.006(3) 0.009(4)
C35 0.045(6) 0.034(6) 0.030(4) 0.005(4) 0.011(4) -0.003(4)
C36 0.049(6) 0.032(6) 0.023(4) -0.009(4) -0.003(4) -0.008(4)
F16 0.044(3) 0.044(4) 0.037(3) 0.006(2) 0.002(2) -0.013(3)
F17 0.054(4) 0.062(4) 0.039(3) -0.020(3) -0.007(3) -0.007(3)
F18 0.060(4) 0.084(5) 0.014(2) 0.004(3) 0.005(2) 0.005(3)
F19 0.082(5) 0.065(5) 0.041(3) 0.009(3) 0.020(3) -0.024(4)
F20 0.070(4) 0.049(4) 0.039(3) -0.007(3) 0.004(3) -0.021(3)
S1 0.0318(13) 0.0333(15) 0.0304(12) 0.0053(10) -0.0026(10) 0.0056(11)
C41 0.015(4) 0.024(5) 0.025(4) 0.003(3) 0.007(3) 0.001(4)
N1 0.035(5) 0.029(5) 0.026(4) -0.002(3) -0.001(3) 0.005(3)
C42 0.046(7) 0.052(7) 0.037(6) 0.000(5) -0.013(5) -0.009(5)
P1 0.0244(12) 0.0283(14) 0.0241(12) -0.0022(9) 0.0035(9) 0.0003(10)
C61 0.028(5) 0.023(5) 0.023(4) 0.005(3) -0.001(3) 0.002(4)
C62 0.040(6) 0.039(7) 0.034(5) 0.007(4) 0.012(4) 0.005(5)
C63 0.056(6) 0.041(7) 0.024(4) 0.005(4) 0.017(4) 0.009(5)
C64 0.061(6) 0.028(6) 0.029(5) 0.009(4) -0.004(4) 0.011(5)
C65 0.030(5) 0.023(6) 0.048(5) 0.010(4) -0.002(4) 0.010(4)
C66 0.027(4) 0.020(5) 0.029(4) 0.001(3) 0.007(3) 0.002(4)
C71 0.021(4) 0.037(6) 0.024(4) 0.002(4) 0.005(3) 0.001(4)
C72 0.031(5) 0.034(6) 0.024(4) -0.001(4) 0.003(4) -0.009(4)
C73 0.029(5) 0.049(7) 0.030(5) 0.007(4) -0.002(4) -0.010(5)
C74 0.021(5) 0.054(7) 0.032(5) 0.004(4) 0.003(4) -0.002(4)
C75 0.030(5) 0.053(7) 0.035(5) -0.003(4) 0.007(4) 0.005(5)
C76 0.029(5) 0.038(6) 0.032(5) -0.005(4) 0.008(4) 0.003(4)
S2 0.0387(14) 0.0311(15) 0.0299(12) -0.0023(10) 0.0123(10) 0.0023(11)
C51 0.016(4) 0.037(6) 0.020(4) 0.003(4) 0.003(3) -0.003(4)
N2 0.032(4) 0.027(4) 0.027(4) -0.006(3) 0.010(3) -0.001(3)
C52 0.062(7) 0.028(6) 0.044(6) -0.003(4) 0.022(5) -0.013(5)
P2 0.0225(12) 0.0289(14) 0.0212(11) 0.0004(9) -0.0005(9) 0.0025(10)
C81 0.025(4) 0.023(5) 0.027(4) 0.005(3) 0.001(3) 0.009(4)
C82 0.031(5) 0.023(5) 0.028(5) 0.002(3) -0.003(3) 0.012(4)
C83 0.052(6) 0.049(7) 0.022(5) -0.004(4) -0.002(4) 0.011(5)
C84 0.055(6) 0.026(6) 0.031(5) 0.009(4) 0.009(4) 0.010(5)
C85 0.028(5) 0.052(7) 0.041(5) 0.010(4) 0.008(4) 0.014(5)
C86 0.028(5) 0.044(7) 0.034(5) 0.002(4) 0.004(4) -0.002(5)
C91 0.023(4) 0.034(6) 0.021(4) -0.004(3) 0.002(3) 0.001(4)
C92 0.026(5) 0.049(7) 0.031(5) 0.000(4) -0.002(4) -0.008(5)
C93 0.030(5) 0.078(9) 0.054(6) -0.016(5) -0.001(5) -0.015(6)
C94 0.022(5) 0.053(8) 0.074(7) -0.028(5) -0.021(4) 0.000(5)
C95 0.048(6) 0.050(8) 0.047(6) -0.005(5) -0.024(5) 0.010(5)
C96 0.033(5) 0.053(7) 0.025(5) -0.002(4) -0.009(4) 0.003(5)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.068(8) . ?
Au1 P1 2.273(2) . ?
Au1 Au2 3.1631(5) . ?
Au2 C11 2.029(8) . ?
Au2 S1 2.315(2) . ?
Au2 Au3 3.2712(5) . ?
Au3 C21 2.041(8) . ?
Au3 S2 2.316(2) . ?
Au3 Au4 3.0391(5) . ?
Au4 C31 2.074(7) . ?
Au4 P2 2.270(2) . ?
C1 C2 1.365(11) . ?
C1 C6 1.381(10) . ?
C2 F1 1.345(11) . ?
C2 C3 1.373(12) . ?
C3 F2 1.361(12) . ?
C3 C4 1.368(13) . ?
C4 F3 1.347(12) . ?
C4 C5 1.365(13) . ?
C5 F4 1.350(12) . ?
C5 C6 1.380(11) . ?
C6 F5 1.340(10) . ?
C11 C12 1.367(10) . ?
C11 C16 1.388(10) . ?
C12 F6 1.370(9) . ?
C12 C13 1.380(11) . ?
C13 C14 1.351(10) . ?
C13 F7 1.364(9) . ?
C14 C15 1.345(11) . ?
C14 F8 1.368(10) . ?
C15 C16 1.370(11) . ?
C15 F9 1.376(9) . ?
C16 F10 1.354(9) . ?
C21 C22 1.374(10) . ?
C21 C26 1.380(9) . ?
C22 F11 1.352(8) . ?
C22 C23 1.390(10) . ?
C23 F12 1.351(9) . ?
C23 C24 1.376(10) . ?
C24 F13 1.330(10) . ?
C24 C25 1.380(10) . ?
C25 F14 1.343(8) . ?
C25 C26 1.375(10) . ?
C26 F15 1.373(9) . ?
C31 C32 1.361(10) . ?
C31 C36 1.374(10) . ?
C32 F16 1.354(9) . ?
C32 C33 1.374(10) . ?
C33 F17 1.341(9) . ?
C33 C34 1.374(11) . ?
C34 F18 1.334(9) . ?
C34 C35 1.366(10) . ?
C35 F19 1.345(9) . ?
C35 C36 1.381(10) . ?
C36 F20 1.349(9) . ?
S1 C41 1.679(8) . ?
C41 N1 1.314(10) . ?
C41 P1 1.843(9) . ?
N1 C42 1.477(12) . ?
P1 C61 1.801(8) . ?
P1 C71 1.804(9) . ?
C61 C66 1.393(10) . ?
C61 C62 1.399(10) . ?
C62 C63 1.388(11) . ?
C63 C64 1.382(11) . ?
C64 C65 1.387(11) . ?
C65 C66 1.380(10) . ?
C71 C72 1.386(10) . ?
C71 C76 1.387(10) . ?
C72 C73 1.398(11) . ?
C73 C74 1.358(11) . ?
C74 C75 1.374(11) . ?
C75 C76 1.412(11) . ?
S2 C51 1.693(9) . ?
C51 N2 1.316(10) . ?
C51 P2 1.840(9) . ?
N2 C52 1.455(11) . ?
P2 C81 1.802(9) . ?
P2 C91 1.802(8) . ?
C81 C82 1.388(10) . ?
C81 C86 1.390(10) . ?
C82 C83 1.403(11) . ?
C83 C84 1.378(11) . ?
C84 C85 1.382(11) . ?
C85 C86 1.389(11) . ?
C91 C96 1.390(10) . ?
C91 C92 1.393(10) . ?
C92 C93 1.395(11) . ?
C93 C94 1.393(12) . ?
C94 C95 1.386(12) . ?
C95 C96 1.367(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 P1 175.9(2) . . ?
C1 Au1 Au2 99.1(2) . . ?
P1 Au1 Au2 76.97(6) . . ?
C11 Au2 S1 174.8(2) . . ?
C11 Au2 Au1 92.9(2) . . ?
S1 Au2 Au1 88.35(6) . . ?
C11 Au2 Au3 105.5(2) . . ?
S1 Au2 Au3 72.93(6) . . ?
Au1 Au2 Au3 161.064(15) . . ?
C21 Au3 S2 175.1(2) . . ?
C21 Au3 Au4 93.2(2) . . ?
S2 Au3 Au4 91.13(6) . . ?
C21 Au3 Au2 87.7(2) . . ?
S2 Au3 Au2 87.66(6) . . ?
Au4 Au3 Au2 170.132(15) . . ?
C31 Au4 P2 176.4(2) . . ?
C31 Au4 Au3 97.9(2) . . ?
P2 Au4 Au3 79.33(6) . . ?
C2 C1 C6 116.6(8) . . ?
C2 C1 Au1 124.2(6) . . ?
C6 C1 Au1 118.4(6) . . ?
F1 C2 C1 120.4(8) . . ?
F1 C2 C3 117.2(9) . . ?
C1 C2 C3 122.3(10) . . ?
F2 C3 C4 119.7(9) . . ?
F2 C3 C2 120.4(11) . . ?
C4 C3 C2 119.9(10) . . ?
F3 C4 C5 118.2(10) . . ?
F3 C4 C3 122.2(10) . . ?
C5 C4 C3 119.5(10) . . ?
F4 C5 C4 120.4(9) . . ?
F4 C5 C6 120.0(10) . . ?
C4 C5 C6 119.5(10) . . ?
F5 C6 C5 117.5(9) . . ?
F5 C6 C1 120.4(7) . . ?
C5 C6 C1 122.1(9) . . ?
C12 C11 C16 113.6(7) . . ?
C12 C11 Au2 124.1(5) . . ?
C16 C11 Au2 122.2(6) . . ?
C11 C12 F6 119.8(7) . . ?
C11 C12 C13 123.8(7) . . ?
F6 C12 C13 116.4(7) . . ?
C14 C13 F7 120.3(8) . . ?
C14 C13 C12 119.7(8) . . ?
F7 C13 C12 120.0(7) . . ?
C15 C14 C13 119.3(9) . . ?
C15 C14 F8 120.5(7) . . ?
C13 C14 F8 120.2(8) . . ?
C14 C15 C16 120.2(8) . . ?
C14 C15 F9 119.9(8) . . ?
C16 C15 F9 119.9(8) . . ?
F10 C16 C15 116.6(7) . . ?
F10 C16 C11 119.9(7) . . ?
C15 C16 C11 123.4(8) . . ?
C22 C21 C26 114.8(8) . . ?
C22 C21 Au3 123.2(5) . . ?
C26 C21 Au3 122.0(6) . . ?
F11 C22 C21 120.6(7) . . ?
F11 C22 C23 116.1(7) . . ?
C21 C22 C23 123.3(7) . . ?
F12 C23 C24 120.0(7) . . ?
F12 C23 C22 119.9(7) . . ?
C24 C23 C22 120.1(8) . . ?
F13 C24 C23 121.5(7) . . ?
F13 C24 C25 120.5(7) . . ?
C23 C24 C25 118.0(8) . . ?
F14 C25 C26 120.9(7) . . ?
F14 C25 C24 118.9(7) . . ?
C26 C25 C24 120.2(7) . . ?
F15 C26 C25 116.6(7) . . ?
F15 C26 C21 119.8(7) . . ?
C25 C26 C21 123.6(7) . . ?
C32 C31 C36 116.2(7) . . ?
C32 C31 Au4 120.2(6) . . ?
C36 C31 Au4 122.3(5) . . ?
F16 C32 C31 118.8(7) . . ?
F16 C32 C33 117.7(7) . . ?
C31 C32 C33 123.5(8) . . ?
F17 C33 C34 120.1(7) . . ?
F17 C33 C32 120.9(8) . . ?
C34 C33 C32 119.0(8) . . ?
F18 C34 C35 120.8(7) . . ?
F18 C34 C33 120.0(7) . . ?
C35 C34 C33 119.3(8) . . ?
F19 C35 C34 118.4(7) . . ?
F19 C35 C36 121.6(8) . . ?
C34 C35 C36 120.0(8) . . ?
F20 C36 C31 121.1(7) . . ?
F20 C36 C35 116.8(8) . . ?
C31 C36 C35 122.1(7) . . ?
C41 S1 Au2 108.5(3) . . ?
N1 C41 S1 121.0(7) . . ?
N1 C41 P1 117.3(6) . . ?
S1 C41 P1 121.7(5) . . ?
C41 N1 C42 122.8(7) . . ?
C61 P1 C71 106.7(4) . . ?
C61 P1 C41 103.7(4) . . ?
C71 P1 C41 105.5(4) . . ?
C61 P1 Au1 119.3(3) . . ?
C71 P1 Au1 113.2(2) . . ?
C41 P1 Au1 107.2(3) . . ?
C66 C61 C62 118.0(8) . . ?
C66 C61 P1 120.6(6) . . ?
C62 C61 P1 121.3(6) . . ?
C63 C62 C61 120.9(8) . . ?
C64 C63 C62 120.0(8) . . ?
C63 C64 C65 119.6(8) . . ?
C66 C65 C64 120.4(8) . . ?
C65 C66 C61 121.0(8) . . ?
C72 C71 C76 119.2(8) . . ?
C72 C71 P1 117.5(6) . . ?
C76 C71 P1 123.0(6) . . ?
C71 C72 C73 120.6(8) . . ?
C74 C73 C72 119.6(9) . . ?
C73 C74 C75 121.4(9) . . ?
C74 C75 C76 119.4(8) . . ?
C71 C76 C75 119.7(8) . . ?
C51 S2 Au3 108.9(3) . . ?
N2 C51 S2 120.3(7) . . ?
N2 C51 P2 119.2(7) . . ?
S2 C51 P2 120.5(5) . . ?
C51 N2 C52 124.2(8) . . ?
C81 P2 C91 107.6(4) . . ?
C81 P2 C51 103.6(4) . . ?
C91 P2 C51 101.5(4) . . ?
C81 P2 Au4 118.3(3) . . ?
C91 P2 Au4 113.5(2) . . ?
C51 P2 Au4 110.5(3) . . ?
C82 C81 C86 119.2(8) . . ?
C82 C81 P2 122.3(6) . . ?
C86 C81 P2 118.6(6) . . ?
C81 C82 C83 119.8(8) . . ?
C84 C83 C82 120.7(8) . . ?
C83 C84 C85 119.2(9) . . ?
C84 C85 C86 120.7(9) . . ?
C85 C86 C81 120.3(8) . . ?
C96 C91 C92 119.9(8) . . ?
C96 C91 P2 122.7(6) . . ?
C92 C91 P2 117.4(6) . . ?
C91 C92 C93 119.4(9) . . ?
C94 C93 C92 120.0(9) . . ?
C95 C94 C93 119.9(9) . . ?
C96 C95 C94 120.4(9) . . ?
C95 C96 C91 120.6(9) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 F12 0.86 2.42 3.062(9) 132.0 2

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        26.73
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         2.788
_refine_diff_density_min         -1.748
_refine_diff_density_rms         0.232