Supplementary Material (ESI) for Dalton Transactions
This journal is © The Royal Society of Chemistry 2002
data_global

_journal_coden_Cambridge      186

_publ_requested_journal       'Dalton Transactions'

loop_
_publ_author_name
'Laguna, Antonio'
'Crespo, Olga'
'Fernandez, Eduardo J.'
'Gil, Manuel'
'Gimeno, M. Concepcion'
'Jones, Peter G.'
'Lopez-de-Luzuriaga, Jose M.'
'Olmos, M. Elena'

_publ_contact_author_name     	'Prof Antonio Laguna'  
_publ_contact_author_address 
;
Departamento de Quimica Inorganica, Inst de Ciencia de Materiales de Aragon
Universidad de Zaragoza-CSIC
E-50009 Zaragoza
SPAIN
;

_publ_contact_author_email       'ALAGUNA@POSTA.UNIZAR.ES'

_publ_section_title		
;
Synthesis of Homo- and Hetero-polynuclear Coinage Metal Complexes of
2-(diphenylphosphino)aniline
;

data_gafe #(complex 5)

_database_code_CSD	176612


_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
'C42 H40 Au2 Cl2 N2 O8 P2'
_chemical_formula_weight          1227.53

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'
'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            triclinic
_symmetry_space_group_name_H-M    'P-1'

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

_cell_length_a                    8.5581(8)
_cell_length_b                    11.2666(12)
_cell_length_c                    11.8309(12)
_cell_angle_alpha                 70.274(3)
_cell_angle_beta                  78.216(3)
_cell_angle_gamma                 80.113(3)
_cell_volume                      1044.61(18)
_cell_formula_units_Z             1
_cell_measurement_temperature     143(2)
_cell_measurement_reflns_used     8192
_cell_measurement_theta_min       2
_cell_measurement_theta_max       28

_exptl_crystal_description        tablet
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.18
_exptl_crystal_size_mid           0.08
_exptl_crystal_size_min           0.06
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.951
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              592
_exptl_absorpt_coefficient_mu     7.274
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.708
_exptl_absorpt_correction_T_max   0.928
_exptl_absorpt_process_details    SADABS

_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- and \f-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             14295
_diffrn_reflns_av_R_equivalents   0.0436
_diffrn_reflns_av_sigmaI/netI     0.0437
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -15
_diffrn_reflns_limit_k_max        14
_diffrn_reflns_limit_l_min        -15
_diffrn_reflns_limit_l_max        15
_diffrn_reflns_theta_min          1.85
_diffrn_reflns_theta_max          28.28
_reflns_number_total              5166
_reflns_number_gt                 4547
_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^)+(0.0300P)^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          5166
_refine_ls_number_parameters      264
_refine_ls_number_restraints      65
_refine_ls_R_factor_all           0.0320
_refine_ls_R_factor_gt            0.0251
_refine_ls_wR_factor_ref          0.0543
_refine_ls_wR_factor_gt           0.0527
_refine_ls_goodness_of_fit_ref    0.990
_refine_ls_restrained_S_all       0.985
_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 0.620616(14) 0.565932(13) 0.411116(12) 0.01971(5) Uani 1 1 d . . .
P P 0.56721(9) 0.50880(8) 0.25953(8) 0.01816(17) Uani 1 1 d . . .
N N 0.3258(3) 0.3589(3) 0.4637(3) 0.0202(6) Uani 1 1 d U . .
C1 C 0.3529(4) 0.5182(3) 0.2601(3) 0.0195(7) Uani 1 1 d DU . .
C2 C 0.2806(4) 0.6024(3) 0.1633(3) 0.0224(7) Uani 1 1 d DU . .
H2 H 0.3452 0.6521 0.0940 0.027 Uiso 1 1 calc R . .
C3 C 0.1160(4) 0.6147(3) 0.1669(3) 0.0258(7) Uani 1 1 d DU . .
H3 H 0.0682 0.6718 0.1002 0.031 Uiso 1 1 calc R . .
C4 C 0.0224(4) 0.5439(4) 0.2671(4) 0.0273(8) Uani 1 1 d DU . .
H4 H -0.0907 0.5535 0.2699 0.033 Uiso 1 1 calc R . .
C5 C 0.0905(4) 0.4581(3) 0.3647(3) 0.0254(7) Uani 1 1 d DU . .
H5 H 0.0248 0.4085 0.4334 0.031 Uiso 1 1 calc R . .
C6 C 0.2556(4) 0.4457(3) 0.3605(3) 0.0191(6) Uani 1 1 d DU . .
C7 C 0.3425(4) 0.2379(3) 0.4808(3) 0.0271(8) Uani 1 1 d U . .
C8 C 0.2956(5) 0.1795(4) 0.3985(4) 0.0360(9) Uani 1 1 d U . .
H8A H 0.2041 0.1315 0.4410 0.043 Uiso 1 1 calc R . .
H8B H 0.3864 0.1223 0.3746 0.043 Uiso 1 1 calc R . .
H8C H 0.2655 0.2464 0.3258 0.043 Uiso 1 1 calc R . .
C9 C 0.4152(5) 0.1497(4) 0.5874(4) 0.0371(9) Uani 1 1 d U . .
H9A H 0.5324 0.1397 0.5653 0.045 Uiso 1 1 calc R . .
H9B H 0.3750 0.0669 0.6116 0.045 Uiso 1 1 calc R . .
H9C H 0.3860 0.1846 0.6553 0.045 Uiso 1 1 calc R . .
C11 C 0.6485(4) 0.6224(3) 0.1177(3) 0.0201(7) Uani 1 1 d DU . .
C12 C 0.6039(4) 0.7520(3) 0.1018(3) 0.0267(7) Uani 1 1 d DU . .
H12 H 0.5281 0.7784 0.1619 0.032 Uiso 1 1 calc R . .
C13 C 0.6703(4) 0.8411(4) -0.0012(4) 0.0324(8) Uani 1 1 d DU . .
H13 H 0.6393 0.9288 -0.0121 0.039 Uiso 1 1 calc R . .
C14 C 0.7826(4) 0.8033(4) -0.0895(4) 0.0309(8) Uani 1 1 d DU . .
H14 H 0.8281 0.8650 -0.1602 0.037 Uiso 1 1 calc R . .
C15 C 0.8272(4) 0.6758(3) -0.0737(3) 0.0235(7) Uani 1 1 d DU . .
H15 H 0.9038 0.6500 -0.1337 0.028 Uiso 1 1 calc R . .
C16 C 0.7609(4) 0.5849(3) 0.0295(3) 0.0236(7) Uani 1 1 d DU . .
H16 H 0.7923 0.4973 0.0399 0.028 Uiso 1 1 calc R . .
C21 C 0.6525(4) 0.3525(3) 0.2514(3) 0.0209(7) Uani 1 1 d DU . .
C22 C 0.6086(4) 0.3063(3) 0.1682(3) 0.0274(8) Uani 1 1 d DU . .
H22 H 0.5287 0.3539 0.1204 0.033 Uiso 1 1 calc R . .
C23 C 0.6822(5) 0.1903(4) 0.1551(4) 0.0332(8) Uani 1 1 d DU . .
H23 H 0.6541 0.1590 0.0976 0.040 Uiso 1 1 calc R . .
C24 C 0.7973(4) 0.1209(4) 0.2271(4) 0.0344(9) Uani 1 1 d DU . .
H24 H 0.8499 0.0428 0.2170 0.041 Uiso 1 1 calc R . .
C25 C 0.8357(4) 0.1640(4) 0.3127(4) 0.0336(9) Uani 1 1 d DU . .
H25 H 0.9115 0.1140 0.3634 0.040 Uiso 1 1 calc R . .
C26 C 0.7645(4) 0.2802(3) 0.3255(3) 0.0275(8) Uani 1 1 d DU . .
H26 H 0.7918 0.3101 0.3843 0.033 Uiso 1 1 calc R . .
Cl Cl 0.14724(10) 0.83944(8) 0.33508(9) 0.02973(19) Uani 1 1 d . . .
O1 O 0.2363(4) 0.7225(3) 0.3947(3) 0.0552(9) Uani 1 1 d . . .
O2 O 0.1531(5) 0.9343(3) 0.3881(4) 0.0603(10) Uani 1 1 d . . .
O3 O -0.0142(4) 0.8180(4) 0.3470(4) 0.0733(13) Uani 1 1 d . . .
O4 O 0.2105(6) 0.8800(3) 0.2099(4) 0.0796(14) 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 0.01486(6) 0.02726(8) 0.01672(7) -0.00539(5) -0.00085(4) -0.00661(4)
P 0.0135(3) 0.0227(4) 0.0174(4) -0.0053(4) -0.0016(3) -0.0027(3)
N 0.0180(12) 0.0242(15) 0.0180(14) -0.0059(12) -0.0002(11) -0.0058(11)
C1 0.0142(13) 0.0244(17) 0.0219(17) -0.0101(14) -0.0033(12) -0.0010(12)
C2 0.0203(15) 0.0250(18) 0.0229(18) -0.0091(14) -0.0030(13) -0.0024(13)
C3 0.0225(16) 0.0292(19) 0.0271(19) -0.0096(16) -0.0097(14) 0.0021(14)
C4 0.0156(14) 0.038(2) 0.032(2) -0.0165(17) -0.0056(14) 0.0011(14)
C5 0.0181(15) 0.0308(19) 0.0278(19) -0.0102(16) 0.0015(14) -0.0076(13)
C6 0.0178(14) 0.0231(17) 0.0200(17) -0.0098(14) -0.0034(12) -0.0051(12)
C7 0.0236(16) 0.0261(19) 0.027(2) -0.0042(15) 0.0014(14) -0.0071(14)
C8 0.044(2) 0.026(2) 0.041(2) -0.0129(18) -0.0102(19) -0.0033(17)
C9 0.041(2) 0.027(2) 0.040(2) -0.0017(18) -0.0108(19) -0.0081(16)
C11 0.0161(14) 0.0247(17) 0.0185(16) -0.0045(14) -0.0028(12) -0.0041(12)
C12 0.0266(17) 0.0253(18) 0.0265(19) -0.0096(15) 0.0003(14) -0.0012(14)
C13 0.0328(19) 0.0236(19) 0.036(2) -0.0046(16) -0.0037(17) -0.0033(15)
C14 0.0295(18) 0.032(2) 0.025(2) 0.0005(16) 0.0003(15) -0.0113(15)
C15 0.0225(16) 0.0291(19) 0.0151(16) -0.0049(14) 0.0034(13) -0.0045(13)
C16 0.0211(15) 0.0262(18) 0.0222(18) -0.0075(15) -0.0007(13) -0.0022(13)
C21 0.0161(14) 0.0188(16) 0.0227(18) -0.0035(14) 0.0018(13) -0.0003(12)
C22 0.0268(17) 0.0263(19) 0.0264(19) -0.0060(16) -0.0056(15) 0.0010(14)
C23 0.038(2) 0.028(2) 0.033(2) -0.0102(17) -0.0032(17) -0.0017(16)
C24 0.0294(18) 0.0221(19) 0.041(2) -0.0041(17) 0.0049(17) 0.0000(15)
C25 0.0220(17) 0.0252(19) 0.042(2) 0.0015(17) -0.0036(16) 0.0029(14)
C26 0.0198(15) 0.0301(19) 0.027(2) -0.0010(16) -0.0034(14) -0.0035(14)
Cl 0.0300(4) 0.0229(4) 0.0349(5) -0.0093(4) -0.0054(4) 0.0015(3)
O1 0.072(2) 0.0377(18) 0.065(2) -0.0273(17) -0.0394(19) 0.0259(16)
O2 0.077(2) 0.0389(19) 0.082(3) -0.0387(19) -0.035(2) 0.0169(17)
O3 0.0341(17) 0.056(2) 0.123(4) -0.025(2) -0.004(2) -0.0038(16)
O4 0.130(4) 0.034(2) 0.052(2) -0.0085(18) 0.033(2) -0.015(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.

Non-bonded distances:

3.4649 (0.0031)  Au - O1
3.4757 (0.0031)  Au - O1_$1

Operator: $1   1-x, 1-y, 1-z


;

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 N 2.093(3) 2_666 ?
Au P 2.2482(9) . ?
Au Au 2.8396(3) 2_666 ?
P C21 1.813(3) . ?
P C1 1.818(3) . ?
P C11 1.822(3) . ?
N C7 1.295(5) . ?
N C6 1.448(4) . ?
C1 C6 1.395(5) . ?
C1 C2 1.396(5) . ?
C2 C3 1.385(4) . ?
C3 C4 1.369(5) . ?
C4 C5 1.392(5) . ?
C5 C6 1.389(4) . ?
C7 C8 1.492(5) . ?
C7 C9 1.493(5) . ?
C11 C16 1.393(5) . ?
C11 C12 1.401(5) . ?
C12 C13 1.380(5) . ?
C13 C14 1.394(5) . ?
C14 C15 1.379(5) . ?
C15 C16 1.391(5) . ?
C21 C26 1.394(4) . ?
C21 C22 1.395(5) . ?
C22 C23 1.394(5) . ?
C23 C24 1.391(5) . ?
C24 C25 1.377(6) . ?
C25 C26 1.389(5) . ?
Cl O4 1.413(4) . ?
Cl O3 1.414(3) . ?
Cl O2 1.422(3) . ?
Cl O1 1.436(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N Au P 172.93(8) 2_666 . ?
N Au Au 90.74(7) 2_666 2_666 ?
P Au Au 94.72(2) . 2_666 ?
C21 P C1 106.36(15) . . ?
C21 P C11 106.60(15) . . ?
C1 P C11 107.05(15) . . ?
C21 P Au 117.11(11) . . ?
C1 P Au 112.41(11) . . ?
C11 P Au 106.77(11) . . ?
C7 N C6 119.8(3) . . ?
C7 N Au 122.0(2) . 2_666 ?
C6 N Au 117.9(2) . 2_666 ?
C6 C1 C2 118.5(3) . . ?
C6 C1 P 120.4(2) . . ?
C2 C1 P 121.0(3) . . ?
C3 C2 C1 120.9(3) . . ?
C4 C3 C2 119.7(3) . . ?
C3 C4 C5 121.0(3) . . ?
C6 C5 C4 119.2(3) . . ?
C5 C6 C1 120.8(3) . . ?
C5 C6 N 119.1(3) . . ?
C1 C6 N 120.1(3) . . ?
N C7 C8 123.9(3) . . ?
N C7 C9 119.2(3) . . ?
C8 C7 C9 116.9(3) . . ?
C16 C11 C12 119.5(3) . . ?
C16 C11 P 122.1(3) . . ?
C12 C11 P 118.2(3) . . ?
C13 C12 C11 119.9(3) . . ?
C12 C13 C14 120.5(4) . . ?
C15 C14 C13 119.7(3) . . ?
C14 C15 C16 120.4(3) . . ?
C15 C16 C11 119.9(3) . . ?
C26 C21 C22 120.1(3) . . ?
C26 C21 P 120.3(3) . . ?
C22 C21 P 119.6(2) . . ?
C23 C22 C21 120.0(3) . . ?
C24 C23 C22 119.3(4) . . ?
C25 C24 C23 120.7(4) . . ?
C24 C25 C26 120.4(3) . . ?
C25 C26 C21 119.4(4) . . ?
O4 Cl O3 108.1(3) . . ?
O4 Cl O2 110.2(2) . . ?
O3 Cl O2 109.5(2) . . ?
O4 Cl O1 109.6(2) . . ?
O3 Cl O1 108.7(2) . . ?
O2 Cl O1 110.6(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
C26 H26 O1  0.95 2.48 3.299(5) 144.2 2_666

_diffrn_measured_fraction_theta_max    0.995
_diffrn_reflns_theta_full              28.00
_diffrn_measured_fraction_theta_full   0.996
_refine_diff_density_max    1.716
_refine_diff_density_min   -0.834
_refine_diff_density_rms    0.141

###################  END OF FILE 

data_disord #(complex 10)

_database_code_CSD	176613


_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C39 H34 Ag Au Cl2 F6 N2 O6 P2 S2' 
_chemical_formula_weight          1242.48 

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' 
'Ag'  'Ag'  -0.8971   1.1015 
'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' 
'Cl'  'Cl'   0.1484   0.1585 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            Triclinic 
_symmetry_space_group_name_H-M    P-1

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

_cell_length_a                    12.027(3) 
_cell_length_b                    12.451(3) 
_cell_length_c                    16.605(4) 
_cell_angle_alpha                 76.38(1) 
_cell_angle_beta                  72.23(2) 
_cell_angle_gamma                 87.81(1) 
_cell_volume                      2299.8(10) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     62 
_cell_measurement_theta_min       6 
_cell_measurement_theta_max       12.5 

_exptl_crystal_description        prism 
_exptl_crystal_colour             colorless 
_exptl_crystal_size_max           0.50 
_exptl_crystal_size_mid           0.30 
_exptl_crystal_size_min           0.20 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.794 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1212 
_exptl_absorpt_coefficient_mu     3.958 
_exptl_absorpt_correction_type    Psi-scans 
_exptl_absorpt_correction_T_min   0.2422 
_exptl_absorpt_correction_T_max   0.5049 
_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        theta-2theta 
_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             9296 
_diffrn_reflns_av_R_equivalents   0.0481 
_diffrn_reflns_av_sigmaI/netI     0.0496 
_diffrn_reflns_limit_h_min        -14 
_diffrn_reflns_limit_h_max        2 
_diffrn_reflns_limit_k_min        -14 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -19 
_diffrn_reflns_limit_l_max        19 
_diffrn_reflns_theta_min          3.24 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              7998 
_reflns_number_gt                 6249 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        XSCANS 
_computing_cell_refinement        XSCANS 
_computing_data_reduction         XSCANS 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     XP 
_computing_publication_material   SHELX-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^)+(0.0685P)^2^+26.8148P] 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          7998 
_refine_ls_number_parameters      605 
_refine_ls_number_restraints      349 
_refine_ls_R_factor_all           0.0844 
_refine_ls_R_factor_gt            0.0601 
_refine_ls_wR_factor_ref          0.1589 
_refine_ls_wR_factor_gt           0.1413 
_refine_ls_goodness_of_fit_ref    1.031 
_refine_ls_restrained_S_all       1.015 
_refine_ls_shift/su_max           0.000 
_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 0.10798(4) 0.78632(3) 0.72449(3) 0.03708(14) Uani 1 1 d . . . 
Ag Ag 0.28955(7) 0.94865(7) 0.59332(5) 0.0451(2) Uani 1 1 d . . . 
P1 P 0.0946(2) 0.6842(2) 0.62655(17) 0.0374(6) Uani 1 1 d . . . 
P2 P 0.0795(3) 0.8788(2) 0.83517(17) 0.0403(6) Uani 1 1 d . . . 
N1 N 0.2738(7) 0.8648(8) 0.4901(6) 0.043(2) Uani 1 1 d U . . 
H1A H 0.3254 0.9009 0.4380 0.051 Uiso 1 1 calc R . . 
H1B H 0.2989 0.7939 0.5030 0.051 Uiso 1 1 calc R . . 
N2 N 0.2940(8) 1.0212(8) 0.7039(6) 0.047(2) Uani 1 1 d U . . 
H2A H 0.3018 0.9643 0.7484 0.057 Uiso 1 1 calc R . . 
H2B H 0.3599 1.0665 0.6855 0.057 Uiso 1 1 calc R . . 
C1 C 0.1604(9) 0.8575(9) 0.4763(6) 0.042(2) Uani 1 1 d DU . . 
C2 C 0.1368(11) 0.9396(10) 0.4085(7) 0.057(3) Uani 1 1 d DU . . 
H2 H 0.1940 0.9959 0.3737 0.068 Uiso 1 1 calc R . . 
C3 C 0.0289(11) 0.9371(11) 0.3933(8) 0.062(3) Uani 1 1 d DU . . 
H3 H 0.0135 0.9918 0.3478 0.075 Uiso 1 1 calc R . . 
C4 C -0.0551(11) 0.8564(11) 0.4435(8) 0.060(3) Uani 1 1 d DU . . 
H4 H -0.1276 0.8549 0.4319 0.072 Uiso 1 1 calc R . . 
C5 C -0.0335(9) 0.7755(10) 0.5124(7) 0.048(3) Uani 1 1 d DU . . 
H5 H -0.0918 0.7201 0.5472 0.058 Uiso 1 1 calc R . . 
C6 C 0.0738(8) 0.7768(9) 0.5295(6) 0.037(2) Uani 1 1 d DU . . 
C11 C 0.1936(10) 1.0846(9) 0.7394(7) 0.046(2) Uani 1 1 d DU . . 
C12 C 0.0912(10) 1.0302(9) 0.7982(7) 0.043(2) Uani 1 1 d DU . . 
C13 C -0.0050(11) 1.0959(10) 0.8276(8) 0.054(3) Uani 1 1 d DU . . 
H13 H -0.0754 1.0605 0.8678 0.064 Uiso 1 1 calc R . . 
C14 C 0.0008(13) 1.2093(10) 0.7996(9) 0.062(3) Uani 1 1 d DU . . 
H14 H -0.0638 1.2523 0.8205 0.075 Uiso 1 1 calc R . . 
C15 C 0.1057(13) 1.2595(10) 0.7391(9) 0.064(3) Uani 1 1 d DU . . 
H15 H 0.1107 1.3376 0.7180 0.077 Uiso 1 1 calc R . . 
C16 C 0.2027(11) 1.1979(10) 0.7092(9) 0.056(3) Uani 1 1 d DU . . 
H16 H 0.2732 1.2332 0.6691 0.068 Uiso 1 1 calc R . . 
C21 C -0.0370(10) 0.5906(9) 0.6780(7) 0.047(2) Uani 1 1 d DU . . 
C22 C -0.0448(12) 0.4977(10) 0.6434(9) 0.064(3) Uani 1 1 d DU . . 
H22 H 0.0145 0.4834 0.5946 0.077 Uiso 1 1 calc R . . 
C23 C -0.1477(14) 0.4270(11) 0.6869(11) 0.078(4) Uani 1 1 d DU . . 
H23 H -0.1576 0.3647 0.6656 0.094 Uiso 1 1 calc R . . 
C24 C -0.2319(13) 0.4469(13) 0.7584(11) 0.084(4) Uani 1 1 d DU . . 
H24 H -0.2985 0.3982 0.7864 0.101 Uiso 1 1 calc R . . 
C25 C -0.2203(13) 0.5353(14) 0.7887(11) 0.087(4) Uani 1 1 d DU . . 
H25 H -0.2797 0.5482 0.8380 0.104 Uiso 1 1 calc R . . 
C26 C -0.1220(11) 0.6100(12) 0.7494(9) 0.069(3) Uani 1 1 d DU . . 
H26 H -0.1152 0.6720 0.7720 0.083 Uiso 1 1 calc R . . 
C31 C 0.2154(9) 0.5951(9) 0.5932(8) 0.046(2) Uani 1 1 d DU . . 
C32 C 0.2415(12) 0.5646(11) 0.5148(9) 0.069(3) Uani 1 1 d DU . . 
H32 H 0.2031 0.5985 0.4736 0.083 Uiso 1 1 calc R . . 
C33 C 0.3223(15) 0.4861(12) 0.4957(12) 0.094(5) Uani 1 1 d DU . . 
H33 H 0.3398 0.4672 0.4411 0.113 Uiso 1 1 calc R . . 
C34 C 0.3781(14) 0.4348(12) 0.5542(13) 0.092(5) Uani 1 1 d DU . . 
H34 H 0.4322 0.3790 0.5412 0.110 Uiso 1 1 calc R . . 
C35 C 0.3539(13) 0.4658(11) 0.6339(12) 0.081(4) Uani 1 1 d DU . . 
H35 H 0.3927 0.4308 0.6746 0.098 Uiso 1 1 calc R . . 
C36 C 0.2742(11) 0.5469(10) 0.6542(10) 0.061(3) Uani 1 1 d DU . . 
H36 H 0.2597 0.5692 0.7074 0.074 Uiso 1 1 calc R . . 
C41 C -0.0701(9) 0.8435(9) 0.9090(7) 0.045(2) Uani 1 1 d DU . . 
C42 C -0.1622(10) 0.8467(9) 0.8724(8) 0.055(3) Uani 1 1 d DU . . 
H42 H -0.1459 0.8675 0.8110 0.066 Uiso 1 1 calc R . . 
C43 C -0.2766(11) 0.8199(11) 0.9253(9) 0.068(3) Uani 1 1 d DU . . 
H43 H -0.3379 0.8218 0.9000 0.082 Uiso 1 1 calc R . . 
C44 C -0.3011(13) 0.7906(14) 1.0141(10) 0.080(4) Uani 1 1 d DU . . 
H44 H -0.3788 0.7705 1.0504 0.096 Uiso 1 1 calc R . . 
C45 C -0.2131(14) 0.7905(14) 1.0498(10) 0.084(5) Uani 1 1 d DU . . 
H45 H -0.2320 0.7747 1.1114 0.101 Uiso 1 1 calc R . . 
C46 C -0.0944(12) 0.8131(11) 0.9990(8) 0.060(3) Uani 1 1 d DU . . 
H46 H -0.0339 0.8076 1.0253 0.072 Uiso 1 1 calc R . . 
C51 C 0.1799(11) 0.8399(10) 0.9001(8) 0.050(3) Uani 1 1 d U . . 
C52 C 0.2114(13) 0.9137(14) 0.9411(10) 0.073(4) Uani 1 1 d U . . 
H52 H 0.1855 0.9873 0.9324 0.087 Uiso 1 1 calc R . . 
C53 C 0.2822(13) 0.8787(16) 0.9958(10) 0.082(4) Uani 1 1 d U . . 
H53 H 0.2993 0.9275 1.0270 0.099 Uiso 1 1 calc R . . 
C54 C 0.3249(17) 0.7784(16) 1.0038(12) 0.099(6) Uani 1 1 d U . . 
H54 H 0.3723 0.7553 1.0408 0.119 Uiso 1 1 calc R . . 
C55 C 0.301(2) 0.7082(16) 0.9590(17) 0.146(11) Uani 1 1 d U . . 
H55 H 0.3358 0.6384 0.9614 0.176 Uiso 1 1 calc R . . 
C56 C 0.2234(19) 0.7390(14) 0.9091(14) 0.110(7) Uani 1 1 d U . . 
H56 H 0.2022 0.6875 0.8817 0.132 Uiso 1 1 calc R . . 
S1 S 0.5535(3) 0.8398(3) 0.5803(2) 0.0591(8) Uani 1 1 d D . . 
O1 O 0.6550(8) 0.8380(9) 0.5069(6) 0.089(3) Uani 1 1 d D . . 
O2 O 0.5298(9) 0.9491(7) 0.5986(8) 0.093(3) Uani 1 1 d D . . 
O3 O 0.4513(8) 0.7783(9) 0.5851(8) 0.105(4) Uani 1 1 d D . . 
C99 C 0.5960(12) 0.7635(10) 0.6740(9) 0.092(6) Uani 1 1 d D . . 
F1 F 0.5144(12) 0.7641(13) 0.7492(8) 0.169(6) Uani 1 1 d D . . 
F2 F 0.6178(12) 0.6592(7) 0.6674(8) 0.138(5) Uani 1 1 d D . . 
F3 F 0.6949(9) 0.8094(9) 0.6758(7) 0.111(4) Uani 1 1 d D . . 
S2 S 0.5528(15) 0.2074(15) 0.7246(11) 0.063(4) Uani 0.605(14) 1 d PDU A 1 
O4 O 0.6742(16) 0.2448(17) 0.6861(15) 0.101(7) Uani 0.605(14) 1 d PDU A 1 
O5 O 0.5065(14) 0.1759(14) 0.6621(10) 0.078(5) Uani 0.605(14) 1 d PDU A 1 
O6 O 0.477(2) 0.2769(19) 0.7745(13) 0.121(9) Uani 0.605(14) 1 d PDU A 1 
C98 C 0.5550(15) 0.0778(15) 0.8022(10) 0.070(6) Uani 0.605(14) 1 d PDU A 1 
F4 F 0.578(2) 0.0881(19) 0.8740(12) 0.114(7) Uani 0.605(14) 1 d PDU A 1 
F5 F 0.6316(18) 0.0097(14) 0.7626(12) 0.088(6) Uani 0.605(14) 1 d PDU A 1 
F6 F 0.4483(16) 0.0271(17) 0.8354(12) 0.143(9) Uani 0.605(14) 1 d PDU A 1 
S2' S 0.540(3) 0.213(2) 0.741(2) 0.064(5) Uani 0.395(14) 1 d PU A 2 
O4' O 0.424(3) 0.171(3) 0.760(2) 0.105(10) Uiso 0.395(14) 1 d PU A 2 
O5' O 0.536(2) 0.289(2) 0.7972(19) 0.073(8) Uiso 0.395(14) 1 d PU A 2 
O6' O 0.628(4) 0.243(3) 0.662(3) 0.101(10) Uiso 0.395(14) 1 d PU A 2 
C98' C 0.609(4) 0.093(4) 0.801(3) 0.069(8) Uiso 0.395(14) 1 d PU A 2 
F4' F 0.706(2) 0.110(2) 0.8016(18) 0.104(9) Uiso 0.395(14) 1 d PU A 2 
F5' F 0.529(3) 0.055(3) 0.882(3) 0.110(10) Uiso 0.395(14) 1 d PU A 2 
F6' F 0.581(3) 0.000(3) 0.775(3) 0.097(11) Uiso 0.395(14) 1 d PU A 2 
C102 C 0.065(5) 0.473(8) 0.020(3) 0.19(4) Uiso 0.50 1 d PD B -1 
Cl1 Cl -0.0426(19) 0.5136(16) 0.1087(11) 0.157(7) Uani 0.50 1 d PDU B -1 
Cl2 Cl -0.008(3) 0.509(3) -0.0612(14) 0.215(12) Uani 0.50 1 d PDU B -1 
C103 C 0.453(3) 0.493(5) 0.853(2) 0.17(2) Uiso 0.50 1 d PD C -2 
Cl3 Cl 0.4788(14) 0.470(2) 0.9554(12) 0.231(11) Uani 0.50 1 d PDU C -2 
Cl4 Cl 0.301(2) 0.4809(12) 0.8748(14) 0.226(10) Uani 0.50 1 d PDU C -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 
Au 0.0444(2) 0.0351(2) 0.0344(2) -0.00491(15) -0.01762(17) -0.00390(15) 
Ag 0.0404(4) 0.0535(5) 0.0437(5) -0.0116(4) -0.0151(4) -0.0062(4) 
P1 0.0422(14) 0.0360(14) 0.0379(14) -0.0067(11) -0.0189(12) -0.0032(11) 
P2 0.0500(16) 0.0427(15) 0.0318(14) -0.0068(11) -0.0184(12) -0.0014(12) 
N1 0.033(4) 0.052(5) 0.038(5) -0.011(4) -0.004(4) 0.001(4) 
N2 0.047(5) 0.048(5) 0.050(6) -0.009(4) -0.020(4) -0.006(4) 
C1 0.044(5) 0.050(6) 0.034(5) -0.007(4) -0.017(4) -0.004(4) 
C2 0.069(7) 0.065(7) 0.034(6) 0.002(5) -0.022(5) -0.006(6) 
C3 0.068(7) 0.079(8) 0.040(7) 0.001(5) -0.031(6) 0.014(6) 
C4 0.056(7) 0.075(8) 0.054(7) -0.007(6) -0.032(6) 0.009(5) 
C5 0.037(5) 0.061(7) 0.049(6) -0.009(5) -0.019(5) -0.003(5) 
C6 0.036(5) 0.052(6) 0.027(5) -0.013(4) -0.013(4) 0.003(4) 
C11 0.053(5) 0.047(5) 0.045(6) -0.010(5) -0.025(4) -0.002(4) 
C12 0.050(5) 0.044(5) 0.043(6) -0.010(4) -0.026(4) 0.003(4) 
C13 0.050(6) 0.057(6) 0.060(7) -0.017(5) -0.024(5) 0.003(5) 
C14 0.074(7) 0.052(6) 0.071(9) -0.019(6) -0.037(6) 0.016(6) 
C15 0.092(8) 0.041(6) 0.071(9) -0.010(5) -0.044(6) -0.003(5) 
C16 0.063(6) 0.047(5) 0.068(8) -0.008(5) -0.037(6) -0.002(5) 
C21 0.049(6) 0.047(6) 0.051(6) -0.002(5) -0.028(4) -0.011(5) 
C22 0.083(8) 0.048(7) 0.071(8) -0.005(5) -0.044(6) -0.015(6) 
C23 0.098(10) 0.054(8) 0.093(10) 0.008(7) -0.061(7) -0.030(7) 
C24 0.068(8) 0.080(9) 0.099(11) 0.023(7) -0.046(6) -0.043(8) 
C25 0.052(8) 0.098(11) 0.087(11) 0.000(8) 0.001(7) -0.027(7) 
C26 0.051(7) 0.082(9) 0.070(9) -0.013(7) -0.013(6) -0.024(6) 
C31 0.043(6) 0.039(6) 0.057(6) -0.010(5) -0.017(5) -0.003(4) 
C32 0.073(9) 0.068(8) 0.066(8) -0.031(7) -0.011(7) 0.006(6) 
C33 0.113(14) 0.065(10) 0.097(11) -0.036(9) -0.008(9) 0.011(8) 
C34 0.066(9) 0.046(8) 0.128(12) -0.006(8) 0.008(8) 0.002(6) 
C35 0.062(8) 0.050(8) 0.124(11) 0.004(8) -0.037(9) 0.008(6) 
C36 0.053(7) 0.050(7) 0.077(8) 0.007(6) -0.030(6) 0.003(5) 
C41 0.045(5) 0.047(6) 0.046(5) -0.015(5) -0.013(4) -0.003(5) 
C42 0.048(6) 0.067(8) 0.049(6) -0.013(6) -0.015(4) 0.005(6) 
C43 0.047(6) 0.088(10) 0.066(7) -0.015(7) -0.015(6) 0.005(7) 
C44 0.058(7) 0.107(12) 0.062(7) -0.016(8) 0.000(6) -0.004(8) 
C45 0.085(8) 0.114(13) 0.043(7) -0.010(8) -0.007(5) -0.022(9) 
C46 0.075(7) 0.065(8) 0.038(5) -0.011(6) -0.014(5) -0.009(6) 
C51 0.058(7) 0.050(6) 0.046(7) -0.005(5) -0.024(5) 0.000(5) 
C52 0.074(9) 0.097(9) 0.076(10) -0.043(8) -0.049(8) 0.022(8) 
C53 0.064(9) 0.128(11) 0.078(10) -0.045(10) -0.042(7) 0.020(9) 
C54 0.116(14) 0.104(11) 0.100(13) -0.001(10) -0.081(12) 0.006(10) 
C55 0.23(3) 0.083(12) 0.21(2) -0.024(12) -0.19(2) 0.044(14) 
C56 0.170(19) 0.064(8) 0.149(17) -0.026(10) -0.130(16) 0.030(10) 
S1 0.0406(16) 0.064(2) 0.063(2) 0.0070(15) -0.0170(14) -0.0029(14) 
O1 0.070(7) 0.108(9) 0.074(7) -0.002(6) -0.016(5) -0.002(6) 
O2 0.076(7) 0.059(6) 0.136(10) -0.005(6) -0.037(7) 0.005(5) 
O3 0.071(7) 0.101(8) 0.135(10) 0.032(7) -0.059(7) -0.036(6) 
C99 0.139(16) 0.075(11) 0.073(11) 0.011(8) -0.069(12) -0.010(10) 
F1 0.206(16) 0.212(16) 0.081(9) -0.034(10) -0.030(9) 0.003(12) 
F2 0.243(15) 0.058(6) 0.156(11) -0.013(6) -0.133(11) 0.031(7) 
F3 0.124(9) 0.125(8) 0.122(9) -0.038(7) -0.086(7) 0.018(7) 
S2 0.053(5) 0.060(5) 0.079(8) -0.024(5) -0.019(5) -0.001(4) 
O4 0.090(13) 0.101(13) 0.112(15) -0.025(11) -0.023(11) -0.051(11) 
O5 0.081(11) 0.099(12) 0.062(10) -0.002(9) -0.043(8) -0.031(9) 
O6 0.16(2) 0.117(16) 0.077(13) -0.028(12) -0.031(14) 0.072(16) 
C98 0.096(15) 0.073(12) 0.051(10) -0.021(9) -0.033(11) 0.017(12) 
F4 0.156(17) 0.152(16) 0.087(11) -0.043(11) -0.103(12) 0.030(14) 
F5 0.101(15) 0.066(9) 0.081(11) -0.015(8) -0.011(11) 0.024(10) 
F6 0.146(17) 0.138(16) 0.101(13) 0.052(12) -0.026(12) -0.075(13) 
S2' 0.062(9) 0.056(8) 0.081(10) -0.015(7) -0.032(8) 0.001(7) 
Cl1 0.201(18) 0.124(12) 0.143(15) 0.018(11) -0.082(14) -0.013(11) 
Cl2 0.32(4) 0.21(2) 0.127(18) -0.032(18) -0.09(2) 0.01(2) 
Cl3 0.141(12) 0.31(2) 0.177(16) -0.067(16) 0.040(12) 0.102(15) 
Cl4 0.40(3) 0.100(9) 0.26(2) -0.048(11) -0.22(2) 0.063(14) 

_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 P2 2.325(3) . y 
Au P1 2.332(3) . y 
Au Ag 2.9931(12) . y 
Ag N2 2.244(9) . y 
Ag N1 2.262(9) . y 
P1 C31 1.823(12) . y 
P1 C6 1.826(10) . y 
P1 C21 1.854(11) . y 
P2 C51 1.833(12) . y 
P2 C12 1.836(11) . y 
P2 C41 1.842(11) . y 
N1 C1 1.460(13) . ? 
N2 C11 1.463(15) . ? 
C1 C6 1.405(14) . ? 
C1 C2 1.423(15) . ? 
C2 C3 1.397(17) . ? 
C3 C4 1.377(19) . ? 
C4 C5 1.419(16) . ? 
C5 C6 1.405(14) . ? 
C11 C16 1.378(16) . ? 
C11 C12 1.396(16) . ? 
C12 C13 1.420(16) . ? 
C13 C14 1.376(17) . ? 
C14 C15 1.408(19) . ? 
C15 C16 1.398(19) . ? 
C21 C26 1.373(18) . ? 
C21 C22 1.424(17) . ? 
C22 C23 1.438(19) . ? 
C23 C24 1.37(2) . ? 
C24 C25 1.34(2) . ? 
C25 C26 1.420(18) . ? 
C31 C32 1.382(17) . ? 
C31 C36 1.416(16) . ? 
C32 C33 1.37(2) . ? 
C33 C34 1.37(3) . ? 
C34 C35 1.41(2) . ? 
C35 C36 1.394(19) . ? 
C41 C46 1.391(16) . ? 
C41 C42 1.414(16) . ? 
C42 C43 1.392(17) . ? 
C43 C44 1.37(2) . ? 
C44 C45 1.36(2) . ? 
C45 C46 1.42(2) . ? 
C51 C56 1.337(19) . ? 
C51 C52 1.389(17) . ? 
C52 C53 1.413(19) . ? 
C53 C54 1.33(2) . ? 
C54 C55 1.36(3) . ? 
C55 C56 1.41(2) . ? 
S1 O1 1.442(9) . ? 
S1 O3 1.445(8) . ? 
S1 O2 1.462(9) . ? 
S1 C99 1.827(14) . ? 
C99 F1 1.333(12) . ? 
C99 F2 1.338(12) . ? 
C99 F3 1.351(12) . ? 
S2 O6 1.445(14) . ? 
S2 O4 1.449(14) . ? 
S2 O5 1.450(14) . ? 
S2 C98 1.82(2) . ? 
C98 F4 1.337(14) . ? 
C98 F6 1.348(15) . ? 
C98 F5 1.353(14) . ? 
S2' O6' 1.39(5) . ? 
S2' O4' 1.43(4) . ? 
S2' O5' 1.46(4) . ? 
S2' C98' 1.90(5) . ? 
C98' F4' 1.20(5) . ? 
C98' F5' 1.38(6) . ? 
C98' F6' 1.41(6) . ? 
C102 Cl2 1.79(2) . ? 
C102 Cl1 1.80(2) . ? 
C103 Cl4 1.755(19) . ? 
C103 Cl3 1.77(2) . ? 

loop_ 
_geom_angle_atom_site_label_1 
_geom_angle_atom_site_label_2 
_geom_angle_atom_site_label_3 
_geom_angle 
_geom_angle_site_symmetry_1 
_geom_angle_site_symmetry_3 
_geom_angle_publ_flag 
P2 Au P1 167.90(10) . . y 
P2 Au Ag 95.09(7) . . y 
P1 Au Ag 94.91(7) . . y 
N2 Ag N1 175.2(3) . . y 
N2 Ag Au 86.8(2) . . y 
N1 Ag Au 88.4(2) . . y 
C31 P1 C6 108.9(5) . . ? 
C31 P1 C21 105.5(5) . . ? 
C6 P1 C21 107.1(5) . . ? 
C31 P1 Au 116.7(4) . . y 
C6 P1 Au 109.8(3) . . y 
C21 P1 Au 108.4(4) . . y 
C51 P2 C12 106.4(5) . . ? 
C51 P2 C41 107.5(5) . . ? 
C12 P2 C41 106.7(5) . . ? 
C51 P2 Au 113.8(4) . . y 
C12 P2 Au 114.5(3) . . y 
C41 P2 Au 107.6(3) . . y 
C1 N1 Ag 119.4(6) . . y 
C11 N2 Ag 117.0(6) . . y 
C6 C1 C2 119.9(10) . . ? 
C6 C1 N1 122.6(9) . . ? 
C2 C1 N1 117.5(10) . . ? 
C3 C2 C1 119.7(11) . . ? 
C4 C3 C2 120.8(11) . . ? 
C3 C4 C5 120.0(11) . . ? 
C6 C5 C4 120.3(11) . . ? 
C1 C6 C5 119.2(10) . . ? 
C1 C6 P1 120.3(7) . . ? 
C5 C6 P1 120.1(8) . . ? 
C16 C11 C12 122.2(11) . . ? 
C16 C11 N2 117.5(11) . . ? 
C12 C11 N2 120.3(10) . . ? 
C11 C12 C13 117.7(10) . . ? 
C11 C12 P2 121.5(8) . . ? 
C13 C12 P2 120.8(9) . . ? 
C14 C13 C12 122.0(12) . . ? 
C13 C14 C15 117.9(12) . . ? 
C16 C15 C14 121.9(12) . . ? 
C11 C16 C15 118.4(12) . . ? 
C26 C21 C22 121.8(11) . . ? 
C26 C21 P1 119.8(9) . . ? 
C22 C21 P1 118.4(10) . . ? 
C21 C22 C23 116.0(14) . . ? 
C24 C23 C22 121.8(14) . . ? 
C25 C24 C23 120.0(13) . . ? 
C24 C25 C26 122.0(16) . . ? 
C21 C26 C25 118.5(14) . . ? 
C32 C31 C36 119.9(12) . . ? 
C32 C31 P1 121.6(10) . . ? 
C36 C31 P1 118.0(10) . . ? 
C33 C32 C31 120.9(16) . . ? 
C34 C33 C32 121.0(17) . . ? 
C33 C34 C35 119.0(15) . . ? 
C36 C35 C34 121.3(15) . . ? 
C35 C36 C31 117.9(14) . . ? 
C46 C41 C42 119.5(11) . . ? 
C46 C41 P2 122.1(9) . . ? 
C42 C41 P2 118.4(9) . . ? 
C43 C42 C41 120.6(12) . . ? 
C44 C43 C42 120.1(13) . . ? 
C45 C44 C43 119.5(14) . . ? 
C44 C45 C46 122.8(14) . . ? 
C41 C46 C45 117.4(13) . . ? 
C56 C51 C52 118.9(12) . . ? 
C56 C51 P2 120.0(10) . . ? 
C52 C51 P2 121.1(10) . . ? 
C51 C52 C53 119.7(14) . . ? 
C54 C53 C52 120.4(15) . . ? 
C53 C54 C55 119.9(15) . . ? 
C54 C55 C56 120.2(18) . . ? 
C51 C56 C55 120.5(16) . . ? 
O1 S1 O3 115.8(7) . . ? 
O1 S1 O2 114.1(6) . . ? 
O3 S1 O2 114.4(6) . . ? 
O1 S1 C99 104.1(6) . . ? 
O3 S1 C99 103.5(6) . . ? 
O2 S1 C99 102.7(6) . . ? 
F1 C99 F2 109.8(11) . . ? 
F1 C99 F3 107.3(10) . . ? 
F2 C99 F3 107.7(11) . . ? 
F1 C99 S1 112.2(11) . . ? 
F2 C99 S1 109.6(9) . . ? 
F3 C99 S1 110.1(9) . . ? 
O6 S2 O4 116.1(18) . . ? 
O6 S2 O5 113.5(17) . . ? 
O4 S2 O5 111.6(14) . . ? 
O6 S2 C98 105.5(13) . . ? 
O4 S2 C98 104.8(14) . . ? 
O5 S2 C98 104.0(12) . . ? 
F4 C98 F6 101.9(17) . . ? 
F4 C98 F5 110.1(16) . . ? 
F6 C98 F5 108.9(18) . . ? 
F4 C98 S2 114.9(15) . . ? 
F6 C98 S2 110.9(13) . . ? 
F5 C98 S2 109.9(13) . . ? 
O6' S2' O4' 130(3) . . ? 
O6' S2' O5' 112(3) . . ? 
O4' S2' O5' 108(3) . . ? 
O6' S2' C98' 101(3) . . ? 
O4' S2' C98' 102(3) . . ? 
O5' S2' C98' 98(2) . . ? 
F4' C98' F5' 115(4) . . ? 
F4' C98' F6' 121(4) . . ? 
F5' C98' F6' 90(3) . . ? 
F4' C98' S2' 116(3) . . ? 
F5' C98' S2' 107(3) . . ? 
F6' C98' S2' 105(3) . . ? 
Cl2 C102 Cl1 99.5(17) . . ? 
Cl4 C103 Cl3 106.5(17) . . ? 

_diffrn_measured_fraction_theta_max    0.987 
_diffrn_reflns_theta_full              25.00 
_diffrn_measured_fraction_theta_full   0.987 
_refine_diff_density_max    2.878 
_refine_diff_density_min   -3.861 
_refine_diff_density_rms    0.177 

#############################END 


data_notsmal #(complex 12)

_database_code_CSD	176614


_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C56 H50 Au Cl2 F3 N3 O3 P3 S' 
_chemical_formula_weight          1262.83 

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' 
'Cl'  'Cl'   0.1484   0.1585 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

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

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

_cell_length_a                    11.5579(18) 
_cell_length_b                    12.209(2) 
_cell_length_c                    20.646(3) 
_cell_angle_alpha                 101.310(12) 
_cell_angle_beta                  92.877(14) 
_cell_angle_gamma                 103.841(12) 
_cell_volume                      2759.3(7) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     44 
_cell_measurement_theta_min       5.05
_cell_measurement_theta_max       11.41 

_exptl_crystal_description        'colourless' 
_exptl_crystal_colour             'prism' 
_exptl_crystal_size_max           0.20 
_exptl_crystal_size_mid           0.14 
_exptl_crystal_size_min           0.14 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.520 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1264 
_exptl_absorpt_coefficient_mu     2.943 
_exptl_absorpt_correction_type    'Psi-scans' 
_exptl_absorpt_correction_T_min   0.681 
_exptl_absorpt_correction_T_max   0.876 
_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             11619 
_diffrn_reflns_av_R_equivalents   0.0255 
_diffrn_reflns_av_sigmaI/netI     0.0747 
_diffrn_reflns_limit_h_min        -13 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        -14 
_diffrn_reflns_limit_k_max        13 
_diffrn_reflns_limit_l_min        -24 
_diffrn_reflns_limit_l_max        3 
_diffrn_reflns_theta_min          3.03 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              9641 
_reflns_number_gt                 7533 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'Siemens XSCANS' 
_computing_cell_refinement        'Siemens XSCANS' 
_computing_data_reduction         ïSiemens 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^)+(0.0273P)^2^] 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     
;
NH defined with distance restaints and fixed U, others riding 
(rigid methyl groups)
;

_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          9641 
_refine_ls_number_parameters      662 
_refine_ls_number_restraints      195 
_refine_ls_R_factor_all           0.0538 
_refine_ls_R_factor_gt            0.0350 
_refine_ls_wR_factor_ref          0.0665 
_refine_ls_wR_factor_gt           0.0633 
_refine_ls_goodness_of_fit_ref    0.911 
_refine_ls_restrained_S_all       0.903 
_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 0.354306(18) 0.376733(17) 0.222229(10) 0.02455(6) Uani 1 1 d . . . 
P1 P 0.46293(10) 0.27863(10) 0.14696(6) 0.0245(3) Uani 1 1 d . . . 
P2 P 0.19573(10) 0.44656(10) 0.18235(6) 0.0254(3) Uani 1 1 d . . . 
P3 P 0.41173(11) 0.41709(11) 0.33795(6) 0.0279(3) Uani 1 1 d . . . 
N1 N 0.3274(4) 0.0935(4) 0.2140(2) 0.0409(11) Uani 1 1 d D . . 
H01 H 0.287(4) 0.035(3) 0.225(2) 0.049 Uiso 1 1 d D . . 
H02 H 0.291(4) 0.107(4) 0.1817(18) 0.049 Uiso 1 1 d D . . 
N2 N 0.0997(4) 0.1855(4) 0.1669(2) 0.0465(12) Uani 1 1 d D . . 
H03 H 0.112(5) 0.229(4) 0.2045(15) 0.056 Uiso 1 1 d D . . 
H04 H 0.059(4) 0.119(2) 0.165(3) 0.056 Uiso 1 1 d D . . 
N3 N 0.1853(4) 0.2204(4) 0.3208(2) 0.0470(12) Uani 1 1 d D . . 
H05 H 0.249(3) 0.213(4) 0.306(3) 0.056 Uiso 1 1 d D . . 
H06 H 0.132(4) 0.159(3) 0.318(3) 0.056 Uiso 1 1 d D . . 
C1 C 0.5226(4) 0.1741(4) 0.1800(2) 0.0267(10) Uani 1 1 d DU . . 
C2 C 0.6435(4) 0.1743(4) 0.1802(2) 0.0339(12) Uani 1 1 d DU . . 
H2 H 0.6951 0.2269 0.1594 0.041 Uiso 1 1 calc R . . 
C3 C 0.6895(5) 0.1003(4) 0.2097(3) 0.0467(14) Uani 1 1 d DU . . 
H3 H 0.7722 0.1023 0.2099 0.056 Uiso 1 1 calc R . . 
C4 C 0.6143(5) 0.0229(5) 0.2390(3) 0.0562(16) Uani 1 1 d DU . . 
H4 H 0.6456 -0.0295 0.2586 0.067 Uiso 1 1 calc R . . 
C5 C 0.4944(5) 0.0201(4) 0.2404(3) 0.0448(14) Uani 1 1 d DU . . 
H5 H 0.4443 -0.0328 0.2616 0.054 Uiso 1 1 calc R . . 
C6 C 0.4470(4) 0.0953(4) 0.2104(2) 0.0325(11) Uani 1 1 d DU . . 
C11 C 0.5920(4) 0.3803(4) 0.1272(2) 0.0278(11) Uani 1 1 d DU . . 
C12 C 0.6418(4) 0.3570(5) 0.0679(3) 0.0454(14) Uani 1 1 d DU . . 
H12 H 0.6071 0.2877 0.0360 0.054 Uiso 1 1 calc R . . 
C13 C 0.7418(5) 0.4346(5) 0.0552(3) 0.0588(16) Uani 1 1 d DU . . 
H13 H 0.7767 0.4181 0.0149 0.071 Uiso 1 1 calc R . . 
C14 C 0.7906(5) 0.5350(5) 0.1005(3) 0.0592(17) Uani 1 1 d DU . . 
H14 H 0.8584 0.5887 0.0909 0.071 Uiso 1 1 calc R . . 
C15 C 0.7433(5) 0.5597(5) 0.1597(3) 0.0607(17) Uani 1 1 d DU . . 
H15 H 0.7789 0.6288 0.1915 0.073 Uiso 1 1 calc R . . 
C16 C 0.6426(4) 0.4820(4) 0.1723(3) 0.0427(13) Uani 1 1 d DU . . 
H16 H 0.6080 0.4992 0.2127 0.051 Uiso 1 1 calc R . . 
C21 C 0.3856(4) 0.2005(4) 0.0661(2) 0.0265(10) Uani 1 1 d DU . . 
C22 C 0.3866(4) 0.0870(4) 0.0391(2) 0.0386(12) Uani 1 1 d DU . . 
H22 H 0.4275 0.0472 0.0638 0.046 Uiso 1 1 calc R . . 
C23 C 0.3291(5) 0.0315(5) -0.0231(3) 0.0510(15) Uani 1 1 d DU . . 
H23 H 0.3295 -0.0464 -0.0407 0.061 Uiso 1 1 calc R . . 
C24 C 0.2711(4) 0.0893(5) -0.0595(3) 0.0479(14) Uani 1 1 d DU . . 
H24 H 0.2319 0.0514 -0.1024 0.057 Uiso 1 1 calc R . . 
C25 C 0.2696(4) 0.2021(5) -0.0339(2) 0.0433(13) Uani 1 1 d DU . . 
H25 H 0.2304 0.2422 -0.0593 0.052 Uiso 1 1 calc R . . 
C26 C 0.3254(4) 0.2564(4) 0.0287(2) 0.0354(12) Uani 1 1 d DU . . 
H26 H 0.3225 0.3335 0.0466 0.043 Uiso 1 1 calc R . . 
C31 C 0.1006(4) 0.3463(4) 0.1119(2) 0.0291(11) Uani 1 1 d DU . . 
C32 C 0.0645(4) 0.3832(4) 0.0558(2) 0.0334(11) Uani 1 1 d DU . . 
H32 H 0.0882 0.4629 0.0548 0.040 Uiso 1 1 calc R . . 
C33 C -0.0047(4) 0.3063(5) 0.0023(3) 0.0431(13) Uani 1 1 d DU . . 
H33 H -0.0293 0.3323 -0.0354 0.052 Uiso 1 1 calc R . . 
C34 C -0.0379(5) 0.1899(5) 0.0040(3) 0.0498(14) Uani 1 1 d DU . . 
H34 H -0.0850 0.1361 -0.0330 0.060 Uiso 1 1 calc R . . 
C35 C -0.0042(5) 0.1515(4) 0.0580(3) 0.0478(14) Uani 1 1 d DU . . 
H35 H -0.0281 0.0714 0.0579 0.057 Uiso 1 1 calc R . . 
C36 C 0.0646(4) 0.2278(4) 0.1131(2) 0.0323(11) Uani 1 1 d DU . . 
C41 C 0.0913(4) 0.4817(4) 0.2415(2) 0.0310(11) Uani 1 1 d DU . . 
C42 C 0.1329(5) 0.5615(4) 0.2997(3) 0.0459(14) Uani 1 1 d DU . . 
H42 H 0.2158 0.5994 0.3084 0.055 Uiso 1 1 calc R . . 
C43 C 0.0551(5) 0.5873(5) 0.3458(3) 0.0570(16) Uani 1 1 d DU . . 
H43 H 0.0850 0.6430 0.3858 0.068 Uiso 1 1 calc R . . 
C44 C -0.0648(5) 0.5329(6) 0.3342(3) 0.0650(18) Uani 1 1 d DU . . 
H44 H -0.1184 0.5509 0.3656 0.078 Uiso 1 1 calc R . . 
C45 C -0.1056(5) 0.4523(6) 0.2767(3) 0.076(2) Uani 1 1 d DU . . 
H45 H -0.1881 0.4129 0.2688 0.091 Uiso 1 1 calc R . . 
C46 C -0.0295(4) 0.4269(5) 0.2297(3) 0.0548(16) Uani 1 1 d DU . . 
H46 H -0.0600 0.3720 0.1895 0.066 Uiso 1 1 calc R . . 
C51 C 0.2579(4) 0.5796(4) 0.1552(2) 0.0285(11) Uani 1 1 d DU . . 
C52 C 0.1978(4) 0.6659(4) 0.1570(2) 0.0367(12) Uani 1 1 d DU . . 
H52 H 0.1207 0.6563 0.1724 0.044 Uiso 1 1 calc R . . 
C53 C 0.2507(5) 0.7662(4) 0.1362(3) 0.0452(14) Uani 1 1 d DU . . 
H53 H 0.2088 0.8245 0.1369 0.054 Uiso 1 1 calc R . . 
C54 C 0.3636(5) 0.7823(4) 0.1145(3) 0.0500(14) Uani 1 1 d DU . . 
H54 H 0.3989 0.8508 0.1000 0.060 Uiso 1 1 calc R . . 
C55 C 0.4244(5) 0.6976(4) 0.1141(3) 0.0455(14) Uani 1 1 d DU . . 
H55 H 0.5025 0.7083 0.0999 0.055 Uiso 1 1 calc R . . 
C56 C 0.3720(4) 0.5973(4) 0.1343(2) 0.0348(12) Uani 1 1 d DU . . 
H56 H 0.4147 0.5396 0.1338 0.042 Uiso 1 1 calc R . . 
C61 C 0.5080(4) 0.5642(4) 0.3630(2) 0.0326(11) Uani 1 1 d DU . . 
C62 C 0.4898(4) 0.6469(4) 0.3293(3) 0.0442(13) Uani 1 1 d DU . . 
H62 H 0.4278 0.6269 0.2938 0.053 Uiso 1 1 calc R . . 
C63 C 0.5612(5) 0.7583(5) 0.3469(3) 0.0625(17) Uani 1 1 d DU . . 
H63 H 0.5471 0.8151 0.3240 0.075 Uiso 1 1 calc R . . 
C64 C 0.6526(5) 0.7877(5) 0.3972(3) 0.0615(17) Uani 1 1 d DU . . 
H64 H 0.7019 0.8644 0.4091 0.074 Uiso 1 1 calc R . . 
C65 C 0.6721(5) 0.7057(5) 0.4301(3) 0.0515(15) Uani 1 1 d DU . . 
H65 H 0.7362 0.7256 0.4644 0.062 Uiso 1 1 calc R . . 
C66 C 0.6002(4) 0.5948(4) 0.4141(2) 0.0429(13) Uani 1 1 d DU . . 
H66 H 0.6137 0.5392 0.4379 0.051 Uiso 1 1 calc R . . 
C71 C 0.4995(4) 0.3285(4) 0.3691(2) 0.0296(11) Uani 1 1 d DU . . 
C72 C 0.6063(4) 0.3214(4) 0.3419(2) 0.0386(12) Uani 1 1 d DU . . 
H72 H 0.6297 0.3588 0.3066 0.046 Uiso 1 1 calc R . . 
C73 C 0.6783(5) 0.2595(5) 0.3664(3) 0.0481(14) Uani 1 1 d DU . . 
H73 H 0.7519 0.2561 0.3487 0.058 Uiso 1 1 calc R . . 
C74 C 0.6432(5) 0.2030(5) 0.4166(3) 0.0571(16) Uani 1 1 d DU . . 
H74 H 0.6925 0.1606 0.4332 0.068 Uiso 1 1 calc R . . 
C75 C 0.5369(6) 0.2080(5) 0.4425(3) 0.0626(17) Uani 1 1 d DU . . 
H75 H 0.5123 0.1681 0.4766 0.075 Uiso 1 1 calc R . . 
C76 C 0.4658(5) 0.2710(4) 0.4191(2) 0.0457(14) Uani 1 1 d DU . . 
H76 H 0.3930 0.2749 0.4377 0.055 Uiso 1 1 calc R . . 
C81 C 0.2871(4) 0.4087(4) 0.3885(2) 0.0299(11) Uani 1 1 d DU . . 
C82 C 0.1890(4) 0.3115(4) 0.3736(2) 0.0359(12) Uani 1 1 d DU . . 
C83 C 0.0927(4) 0.3073(5) 0.4115(3) 0.0464(14) Uani 1 1 d DU . . 
H83 H 0.0262 0.2415 0.4014 0.056 Uiso 1 1 calc R . . 
C84 C 0.0921(5) 0.3969(5) 0.4635(3) 0.0528(15) Uani 1 1 d DU . . 
H84 H 0.0254 0.3929 0.4888 0.063 Uiso 1 1 calc R . . 
C85 C 0.1884(4) 0.4924(5) 0.4787(2) 0.0432(13) Uani 1 1 d DU . . 
H85 H 0.1885 0.5540 0.5149 0.052 Uiso 1 1 calc R . . 
C86 C 0.2849(4) 0.4992(4) 0.4415(2) 0.0364(12) Uani 1 1 d DU . . 
H86 H 0.3504 0.5659 0.4519 0.044 Uiso 1 1 calc R . . 
S S -0.00715(12) -0.10135(12) 0.22234(8) 0.0457(4) Uani 1 1 d . . . 
C98 C -0.1034(6) -0.1175(6) 0.2874(4) 0.0685(19) Uani 1 1 d . . . 
O1 O 0.1084(3) -0.0476(3) 0.2585(2) 0.0591(11) Uani 1 1 d . . . 
O2 O -0.0549(4) -0.0294(4) 0.1874(3) 0.0924(17) Uani 1 1 d . . . 
O3 O -0.0228(4) -0.2170(3) 0.1858(3) 0.0906(17) Uani 1 1 d . . . 
F1 F -0.2171(3) -0.1644(3) 0.2624(2) 0.0802(12) Uani 1 1 d . . . 
F2 F -0.0742(4) -0.1859(5) 0.3233(3) 0.131(2) Uani 1 1 d . . . 
F3 F -0.1015(4) -0.0179(5) 0.3252(3) 0.139(2) Uani 1 1 d . . . 
Cl1 Cl 0.3293(3) 0.8752(3) 0.40785(16) 0.1652(12) Uani 1 1 d . . . 
Cl2 Cl 0.1423(4) 0.9548(5) 0.4669(2) 0.335(4) Uani 1 1 d . . . 
C99 C 0.2305(11) 0.9529(10) 0.4016(6) 0.179(5) Uiso 1 1 d . . . 
H99A H 0.1786 0.9201 0.3592 0.215 Uiso 1 1 calc R . . 
H99B H 0.2738 1.0330 0.4008 0.215 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 0.02525(10) 0.02747(10) 0.02197(10) 0.00531(7) 0.00359(7) 0.00847(7) 
P1 0.0244(6) 0.0268(6) 0.0231(7) 0.0044(5) 0.0036(5) 0.0082(5) 
P2 0.0237(6) 0.0287(7) 0.0248(7) 0.0069(6) 0.0036(5) 0.0074(5) 
P3 0.0282(7) 0.0354(7) 0.0209(7) 0.0042(6) 0.0034(6) 0.0108(6) 
N1 0.041(3) 0.037(3) 0.046(3) 0.018(2) 0.008(2) 0.003(2) 
N2 0.054(3) 0.034(3) 0.047(3) 0.017(2) -0.004(3) -0.002(2) 
N3 0.042(3) 0.041(3) 0.048(3) -0.003(3) 0.013(3) 0.001(2) 
C1 0.031(3) 0.028(3) 0.022(3) 0.002(2) 0.001(2) 0.012(2) 
C2 0.035(3) 0.036(3) 0.029(3) -0.003(2) 0.003(2) 0.016(2) 
C3 0.048(3) 0.053(3) 0.046(3) 0.001(3) -0.001(3) 0.034(3) 
C4 0.076(4) 0.044(3) 0.058(4) 0.012(3) -0.008(3) 0.035(3) 
C5 0.059(3) 0.029(3) 0.049(4) 0.015(3) -0.003(3) 0.011(3) 
C6 0.041(3) 0.025(3) 0.032(3) 0.003(2) 0.004(2) 0.011(2) 
C11 0.027(3) 0.028(2) 0.032(3) 0.009(2) 0.005(2) 0.010(2) 
C12 0.041(3) 0.050(3) 0.043(3) 0.010(3) 0.014(3) 0.005(3) 
C13 0.050(4) 0.071(4) 0.054(4) 0.016(3) 0.023(3) 0.007(3) 
C14 0.041(3) 0.049(4) 0.084(5) 0.024(3) 0.021(3) -0.006(3) 
C15 0.048(4) 0.041(3) 0.077(4) 0.001(3) 0.009(3) -0.009(3) 
C16 0.034(3) 0.039(3) 0.048(3) 0.004(3) 0.006(3) -0.001(2) 
C21 0.025(2) 0.028(2) 0.023(2) 0.001(2) 0.006(2) 0.004(2) 
C22 0.041(3) 0.033(3) 0.036(3) -0.002(2) -0.006(2) 0.009(2) 
C23 0.056(4) 0.040(3) 0.044(3) -0.014(3) -0.008(3) 0.008(3) 
C24 0.037(3) 0.068(4) 0.030(3) -0.006(3) -0.005(3) 0.011(3) 
C25 0.036(3) 0.072(4) 0.026(3) 0.010(3) 0.001(2) 0.022(3) 
C26 0.036(3) 0.043(3) 0.029(3) 0.005(2) 0.006(2) 0.016(2) 
C31 0.022(2) 0.030(3) 0.034(3) 0.008(2) 0.004(2) 0.005(2) 
C32 0.025(3) 0.037(3) 0.038(3) 0.014(2) 0.000(2) 0.001(2) 
C33 0.036(3) 0.059(3) 0.033(3) 0.014(3) -0.001(2) 0.007(3) 
C34 0.045(3) 0.053(3) 0.040(3) 0.003(3) -0.009(3) 0.001(3) 
C35 0.047(3) 0.040(3) 0.048(3) 0.011(3) -0.005(3) -0.004(3) 
C36 0.030(3) 0.033(3) 0.033(3) 0.010(2) 0.004(2) 0.002(2) 
C41 0.027(2) 0.039(3) 0.033(3) 0.010(2) 0.008(2) 0.017(2) 
C42 0.035(3) 0.060(4) 0.043(3) 0.001(3) 0.009(3) 0.018(3) 
C43 0.063(4) 0.071(4) 0.043(4) 0.003(3) 0.017(3) 0.034(3) 
C44 0.055(4) 0.110(6) 0.050(4) 0.026(4) 0.030(3) 0.046(4) 
C45 0.033(3) 0.137(6) 0.059(4) 0.019(4) 0.016(3) 0.022(4) 
C46 0.034(3) 0.088(4) 0.039(3) 0.009(3) 0.012(3) 0.011(3) 
C51 0.031(3) 0.027(2) 0.025(3) 0.004(2) 0.002(2) 0.004(2) 
C52 0.040(3) 0.035(3) 0.034(3) 0.005(2) -0.001(2) 0.012(2) 
C53 0.068(4) 0.024(3) 0.044(3) 0.006(2) -0.003(3) 0.015(3) 
C54 0.073(4) 0.028(3) 0.038(3) 0.009(3) -0.002(3) -0.006(3) 
C55 0.042(3) 0.042(3) 0.047(3) 0.013(3) 0.008(3) -0.003(2) 
C56 0.034(3) 0.036(3) 0.037(3) 0.013(2) 0.009(2) 0.010(2) 
C61 0.029(3) 0.038(3) 0.032(3) 0.007(2) 0.010(2) 0.010(2) 
C62 0.039(3) 0.048(3) 0.047(3) 0.020(3) 0.006(3) 0.006(2) 
C63 0.066(4) 0.050(3) 0.068(4) 0.027(3) 0.009(3) -0.004(3) 
C64 0.063(4) 0.046(3) 0.056(4) -0.002(3) 0.023(3) -0.016(3) 
C65 0.040(3) 0.063(4) 0.037(3) -0.004(3) 0.004(3) -0.004(3) 
C66 0.041(3) 0.053(3) 0.028(3) 0.003(3) -0.004(2) 0.008(3) 
C71 0.035(3) 0.034(3) 0.019(2) 0.003(2) -0.001(2) 0.011(2) 
C72 0.037(3) 0.048(3) 0.031(3) 0.007(3) 0.004(2) 0.014(2) 
C73 0.041(3) 0.064(4) 0.041(3) -0.003(3) -0.004(3) 0.030(3) 
C74 0.072(4) 0.057(4) 0.049(4) 0.004(3) -0.011(3) 0.038(3) 
C75 0.073(4) 0.077(4) 0.052(4) 0.032(3) 0.005(3) 0.032(4) 
C76 0.048(3) 0.060(4) 0.036(3) 0.018(3) 0.005(3) 0.023(3) 
C81 0.032(3) 0.038(3) 0.022(3) 0.004(2) 0.005(2) 0.016(2) 
C82 0.038(3) 0.043(3) 0.028(3) 0.008(2) 0.007(2) 0.011(2) 
C83 0.032(3) 0.055(3) 0.047(3) 0.005(3) 0.006(3) 0.006(3) 
C84 0.036(3) 0.075(4) 0.047(4) 0.006(3) 0.018(3) 0.015(3) 
C85 0.043(3) 0.060(3) 0.027(3) -0.005(3) 0.007(2) 0.024(3) 
C86 0.033(3) 0.047(3) 0.028(3) 0.002(2) 0.001(2) 0.011(2) 
S 0.0364(8) 0.0387(8) 0.0608(10) 0.0183(7) 0.0079(7) 0.0003(6) 
C98 0.045(4) 0.083(5) 0.083(5) 0.023(5) 0.017(4) 0.019(4) 
O1 0.038(2) 0.067(3) 0.066(3) 0.019(2) 0.000(2) -0.0019(19) 
O2 0.071(3) 0.090(3) 0.126(4) 0.080(3) -0.011(3) -0.003(3) 
O3 0.056(3) 0.052(3) 0.142(5) -0.021(3) 0.032(3) 0.000(2) 
F1 0.038(2) 0.092(3) 0.115(3) 0.026(2) 0.022(2) 0.0181(19) 
F2 0.086(3) 0.211(6) 0.139(5) 0.128(4) 0.039(3) 0.041(4) 
F3 0.106(4) 0.143(4) 0.131(4) -0.056(4) 0.039(3) 0.024(3) 
Cl1 0.148(2) 0.190(3) 0.175(3) 0.057(2) -0.021(2) 0.070(2) 
Cl2 0.247(5) 0.530(9) 0.173(4) -0.143(5) -0.069(4) 0.190(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 
Au P1 2.3688(12) . y 
Au P3 2.3694(13) . y 
Au P2 2.3738(12) . y 
P1 C1 1.812(4) . ? 
P1 C11 1.818(5) . ? 
P1 C21 1.820(4) . ? 
P2 C51 1.819(4) . ? 
P2 C31 1.821(5) . ? 
P2 C41 1.824(4) . ? 
P3 C81 1.816(5) . ? 
P3 C71 1.828(5) . ? 
P3 C61 1.831(5) . ? 
N1 C6 1.383(6) . y 
N2 C36 1.394(6) . y 
N3 C82 1.388(6) . y 
C1 C2 1.397(6) . ? 
C1 C6 1.406(6) . ? 
C2 C3 1.372(6) . ? 
C3 C4 1.378(7) . ? 
C4 C5 1.379(7) . ? 
C5 C6 1.398(6) . ? 
C11 C16 1.377(6) . ? 
C11 C12 1.388(6) . ? 
C12 C13 1.381(7) . ? 
C13 C14 1.365(7) . ? 
C14 C15 1.374(7) . ? 
C15 C16 1.385(6) . ? 
C21 C26 1.388(6) . ? 
C21 C22 1.391(6) . ? 
C22 C23 1.381(6) . ? 
C23 C24 1.378(7) . ? 
C24 C25 1.379(6) . ? 
C25 C26 1.379(6) . ? 
C31 C32 1.402(6) . ? 
C31 C36 1.412(6) . ? 
C32 C33 1.374(6) . ? 
C33 C34 1.389(6) . ? 
C34 C35 1.365(6) . ? 
C35 C36 1.391(6) . ? 
C41 C42 1.371(6) . ? 
C41 C46 1.382(6) . ? 
C42 C43 1.386(6) . ? 
C43 C44 1.372(7) . ? 
C44 C45 1.365(7) . ? 
C45 C46 1.382(7) . ? 
C51 C52 1.389(6) . ? 
C51 C56 1.390(6) . ? 
C52 C53 1.390(6) . ? 
C53 C54 1.383(7) . ? 
C54 C55 1.383(6) . ? 
C55 C56 1.382(6) . ? 
C61 C62 1.383(6) . ? 
C61 C66 1.389(6) . ? 
C62 C63 1.379(7) . ? 
C63 C64 1.374(7) . ? 
C64 C65 1.369(7) . ? 
C65 C66 1.375(7) . ? 
C71 C76 1.381(6) . ? 
C71 C72 1.396(6) . ? 
C72 C73 1.389(6) . ? 
C73 C74 1.378(7) . ? 
C74 C75 1.374(7) . ? 
C75 C76 1.382(7) . ? 
C81 C86 1.400(6) . ? 
C81 C82 1.402(6) . ? 
C82 C83 1.389(6) . ? 
C83 C84 1.376(6) . ? 
C84 C85 1.378(7) . ? 
C85 C86 1.380(6) . ? 
S O2 1.427(4) . ? 
S O3 1.429(4) . ? 
S O1 1.435(4) . ? 
S C98 1.798(7) . ? 
C98 F3 1.304(7) . ? 
C98 F2 1.309(7) . ? 
C98 F1 1.333(7) . ? 
Cl1 C99 1.665(11) . ? 
Cl2 C99 1.730(12) . ? 

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 Au P3 120.10(4) . . y 
P1 Au P2 120.43(4) . . y 
P3 Au P2 119.34(4) . . y 
C1 P1 C11 105.6(2) . . ? 
C1 P1 C21 105.0(2) . . ? 
C11 P1 C21 103.9(2) . . ? 
C1 P1 Au 113.29(14) . . y 
C11 P1 Au 110.37(14) . . y 
C21 P1 Au 117.59(14) . . y 
C51 P2 C31 107.1(2) . . ? 
C51 P2 C41 105.4(2) . . ? 
C31 P2 C41 104.3(2) . . ? 
C51 P2 Au 109.35(15) . . y 
C31 P2 Au 113.47(14) . . y 
C41 P2 Au 116.53(15) . . y 
C81 P3 C71 104.0(2) . . ? 
C81 P3 C61 107.1(2) . . ? 
C71 P3 C61 104.0(2) . . ? 
C81 P3 Au 114.11(15) . . y 
C71 P3 Au 117.93(14) . . y 
C61 P3 Au 108.85(15) . . y 
C2 C1 C6 118.7(4) . . ? 
C2 C1 P1 122.0(4) . . ? 
C6 C1 P1 119.1(3) . . ? 
C3 C2 C1 121.5(5) . . ? 
C2 C3 C4 119.2(5) . . ? 
C3 C4 C5 121.3(5) . . ? 
C4 C5 C6 119.8(5) . . ? 
N1 C6 C5 119.0(5) . . ? 
N1 C6 C1 121.5(4) . . ? 
C5 C6 C1 119.5(5) . . ? 
C16 C11 C12 119.1(5) . . ? 
C16 C11 P1 119.5(4) . . ? 
C12 C11 P1 121.4(4) . . ? 
C13 C12 C11 120.0(5) . . ? 
C14 C13 C12 120.1(5) . . ? 
C13 C14 C15 121.0(5) . . ? 
C14 C15 C16 118.9(5) . . ? 
C11 C16 C15 121.0(5) . . ? 
C26 C21 C22 118.2(4) . . ? 
C26 C21 P1 119.2(3) . . ? 
C22 C21 P1 122.6(4) . . ? 
C23 C22 C21 120.9(5) . . ? 
C24 C23 C22 119.8(5) . . ? 
C23 C24 C25 120.3(5) . . ? 
C24 C25 C26 119.7(5) . . ? 
C25 C26 C21 121.2(5) . . ? 
C32 C31 C36 119.0(4) . . ? 
C32 C31 P2 121.8(3) . . ? 
C36 C31 P2 119.2(3) . . ? 
C33 C32 C31 121.3(4) . . ? 
C32 C33 C34 118.9(5) . . ? 
C35 C34 C33 121.2(5) . . ? 
C34 C35 C36 121.0(5) . . ? 
C35 C36 N2 119.6(4) . . ? 
C35 C36 C31 118.7(4) . . ? 
N2 C36 C31 121.7(4) . . ? 
C42 C41 C46 119.0(5) . . ? 
C42 C41 P2 119.9(4) . . ? 
C46 C41 P2 121.1(4) . . ? 
C41 C42 C43 120.6(5) . . ? 
C44 C43 C42 120.5(5) . . ? 
C45 C44 C43 118.7(5) . . ? 
C44 C45 C46 121.5(6) . . ? 
C45 C46 C41 119.7(5) . . ? 
C52 C51 C56 118.9(4) . . ? 
C52 C51 P2 122.6(3) . . ? 
C56 C51 P2 118.4(3) . . ? 
C51 C52 C53 119.9(5) . . ? 
C54 C53 C52 120.9(5) . . ? 
C53 C54 C55 119.2(5) . . ? 
C56 C55 C54 120.2(5) . . ? 
C55 C56 C51 120.9(5) . . ? 
C62 C61 C66 118.9(5) . . ? 
C62 C61 P3 119.0(4) . . ? 
C66 C61 P3 122.1(4) . . ? 
C63 C62 C61 120.3(5) . . ? 
C64 C63 C62 120.4(6) . . ? 
C65 C64 C63 119.5(5) . . ? 
C64 C65 C66 120.9(5) . . ? 
C65 C66 C61 120.0(5) . . ? 
C76 C71 C72 119.0(5) . . ? 
C76 C71 P3 122.7(4) . . ? 
C72 C71 P3 118.3(3) . . ? 
C73 C72 C71 119.9(5) . . ? 
C74 C73 C72 120.1(5) . . ? 
C75 C74 C73 120.1(5) . . ? 
C74 C75 C76 120.0(5) . . ? 
C71 C76 C75 120.8(5) . . ? 
C86 C81 C82 118.7(4) . . ? 
C86 C81 P3 121.3(4) . . ? 
C82 C81 P3 119.9(3) . . ? 
N3 C82 C83 119.3(5) . . ? 
N3 C82 C81 121.2(4) . . ? 
C83 C82 C81 119.5(4) . . ? 
C84 C83 C82 121.1(5) . . ? 
C83 C84 C85 119.8(5) . . ? 
C84 C85 C86 120.3(5) . . ? 
C85 C86 C81 120.6(5) . . ? 
O2 S O3 114.4(3) . . ? 
O2 S O1 114.8(2) . . ? 
O3 S O1 115.7(3) . . ? 
O2 S C98 103.2(3) . . ? 
O3 S C98 103.6(3) . . ? 
O1 S C98 102.7(3) . . ? 
F3 C98 F2 110.1(7) . . ? 
F3 C98 F1 106.0(5) . . ? 
F2 C98 F1 107.0(6) . . ? 
F3 C98 S 111.5(5) . . ? 
F2 C98 S 111.1(5) . . ? 
F1 C98 S 110.9(5) . . ? 
Cl1 C99 Cl2 111.8(7) . . ? 

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 H01 O1  0.83(2) 2.27(3) 2.997(6) 146(5) . 
N1 H02 N2  0.83(2) 2.64(4) 3.274(7) 134(4) . 
N2 H03 N3  0.83(2) 2.54(4) 3.195(7) 137(5) . 
N2 H04 O2  0.83(2) 2.11(3) 2.920(6) 163(5) . 
N3 H05 N1  0.83(2) 2.51(4) 3.193(6) 141(5) . 
N3 H06 O1  0.83(2) 2.53(4) 3.161(6) 134(5) . 
N1 H02 Au  0.83(2) 3.13(5) 3.366(4) 99(4) . 
N2 H03 Au  0.83(2) 2.91(5) 3.278(5) 109(4) . 
N3 H05 Au  0.83(2) 2.99(5) 3.426(5) 115(4) . 

_diffrn_measured_fraction_theta_max    0.991 
_diffrn_reflns_theta_full              25.00 
_diffrn_measured_fraction_theta_full   0.991 
_refine_diff_density_max    0.832 
_refine_diff_density_min   -0.679 
_refine_diff_density_rms    0.095 

########################END OF FILE