Supplementary Material (ESI) for Chemical Communications
This journal is © The Royal Society of Chemistry 2002

data_global

_journal_coden_Cambridge      182

_publ_requested_journal       'Chemical Communications'

loop_
_publ_author_name
'Puddephatt, Richard'
'Hunks, William J.'
'Jennings, Michael C.'


_publ_contact_author_name     	'Dr Richard Puddephatt'  
_publ_contact_author_address 
;
Department of Chemistry
University of Western Ontario
Richmond Street
London
Ontario
N6A 5B7
CANADA
;

_publ_contact_author_email       'PUDD@UWO.CA'

_publ_section_title		
;
Coordination Polymers of Gold(I) with Dithiolate and Diphosphine
Ligands
;

data_4a 
_database_code_CSD                  177622

_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C44 H38 Au2 Cl4 O6 P2 S2' 
_chemical_formula_weight          1324.54 

loop_ 
_atom_type_symbol 
_atom_type_description 
_atom_type_scat_dispersion_real 
_atom_type_scat_dispersion_imag 
_atom_type_scat_source 
'C'  'C'   0.0033   0.0016 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'H'  'H'   0.0000   0.0000 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'O'  'O'   0.0106   0.0060 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'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            Monoclinic 
_symmetry_space_group_name_H-M    P2/n 

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

_cell_length_a                    14.8337(8) 
_cell_length_b                    8.3956(4) 
_cell_length_c                    19.2351(10) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  98.642(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      2368.3(2) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     294(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 

_exptl_crystal_description        'thick petal'
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.20 
_exptl_crystal_size_mid           0.09 
_exptl_crystal_size_min           0.04 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.857 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1276 
_exptl_absorpt_coefficient_mu     6.614 
_exptl_absorpt_correction_type    integration 
_exptl_absorpt_correction_T_min   0.3513 
_exptl_absorpt_correction_T_max   0.7872 
_exptl_absorpt_process_details    ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       294(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        'phi/omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             25101 
_diffrn_reflns_av_R_equivalents   0.096 
_diffrn_reflns_av_sigmaI/netI     0.0731 
_diffrn_reflns_limit_h_min        -18 
_diffrn_reflns_limit_h_max        18 
_diffrn_reflns_limit_k_min        -10 
_diffrn_reflns_limit_k_max        10 
_diffrn_reflns_limit_l_min        -23 
_diffrn_reflns_limit_l_max        23 
_diffrn_reflns_theta_min          3.65 
_diffrn_reflns_theta_max          26.06 
_reflns_number_total              4662 
_reflns_number_gt                 2940 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'Nonius COLLECT' 
_computing_cell_refinement        'Nonius DENZO' 
_computing_data_reduction         'Nonius DENZO' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 

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

_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'calc w=1/[\s^2^(Fo^2^)+(0.0795P)^2^+3.2079P] 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          4662 
_refine_ls_number_parameters      301 
_refine_ls_number_restraints      30 
_refine_ls_R_factor_all           0.1002 
_refine_ls_R_factor_gt            0.0548 
_refine_ls_wR_factor_ref          0.1485 
_refine_ls_wR_factor_gt           0.1285 
_refine_ls_goodness_of_fit_ref    0.967 
_refine_ls_restrained_S_all       0.967 
_refine_ls_shift/su_max           0.861 
_refine_ls_shift/su_mean          0.049 

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 0.63024(2) 1.67508(4) 0.645481(18) 0.06503(19) Uani 1 1 d . . . 
P1 P 0.62644(15) 1.6469(3) 0.52843(12) 0.0528(5) Uani 1 1 d . . . 
C1 C 0.5335(5) 1.5276(9) 0.4846(5) 0.054(2) Uani 1 1 d . . . 
H1A H 0.5331 1.5037 0.4373 0.082 Uiso 1 1 calc R . . 
S21 S 0.6327(2) 1.7126(4) 0.76401(14) 0.0829(8) Uani 1 1 d . . . 
C22 C 0.5170(8) 1.6746(13) 0.7764(6) 0.088(3) Uani 1 1 d . . . 
H22A H 0.5131 1.6737 0.8263 0.105 Uiso 1 1 calc R . . 
H22B H 0.4780 1.7593 0.7548 0.105 Uiso 1 1 calc R . . 
C23 C 0.4846(9) 1.5188(17) 0.7448(7) 0.095(4) Uani 1 1 d . . . 
O24 O 0.4448(7) 1.4940(12) 0.6888(5) 0.124(3) Uani 1 1 d . . . 
O25 O 0.5151(7) 1.3964(11) 0.7909(4) 0.108(3) Uani 1 1 d . . . 
C26 C 0.4986(12) 1.2390(18) 0.7644(8) 0.125(5) Uani 1 1 d . . . 
H26A H 0.5326 1.2191 0.7259 0.149 Uiso 1 1 calc R . . 
H26B H 0.4343 1.2234 0.7476 0.149 Uiso 1 1 calc R . . 
C27 C 0.5299(11) 1.1309(18) 0.8248(8) 0.116(4) Uani 1 1 d . . . 
H27A H 0.5326 1.0218 0.8086 0.139 Uiso 1 1 calc R . . 
H27B H 0.5901 1.1618 0.8476 0.139 Uiso 1 1 calc R . . 
O28 O 0.4676(6) 1.1443(11) 0.8708(5) 0.111(3) Uani 1 1 d . . . 
C29 C 0.4852(8) 1.0683(15) 0.9332(7) 0.092(3) Uani 1 1 d . . . 
C30 C 0.4328(9) 1.1078(16) 0.9838(7) 0.100(4) Uani 1 1 d . . . 
H30A H 0.3872 1.1836 0.9729 0.120 Uiso 1 1 calc R . . 
C31 C 0.4442(4) 1.0419(7) 1.0486(3) 0.092(3) Uani 1 1 d . . . 
H31A H 0.4057 1.0692 1.0807 0.139 Uiso 1 1 calc R . . 
C1A C 0.6158(4) 1.8348(7) 0.4804(3) 0.057(2) Uani 1 1 d R . . 
C1B C 0.6854(4) 1.9454(7) 0.4976(3) 0.093(4) Uani 1 1 d R . . 
H1BA H 0.7347 1.9237 0.5322 0.112 Uiso 1 1 d R . . 
C1C C 0.6792(9) 2.0867(15) 0.4621(8) 0.111(4) Uani 1 1 d . . . 
H1CA H 0.7266 2.1596 0.4722 0.133 Uiso 1 1 calc R . . 
C1D C 0.6077(9) 2.1256(14) 0.4130(6) 0.087(3) Uani 1 1 d . . . 
H1DA H 0.6044 2.2252 0.3916 0.105 Uiso 1 1 calc R . . 
C1E C 0.5408(8) 2.0170(13) 0.3955(6) 0.088(3) Uani 1 1 d . . . 
H1EA H 0.4922 2.0395 0.3604 0.105 Uiso 1 1 calc R . . 
C1F C 0.5451(8) 1.8722(12) 0.4302(5) 0.075(3) Uani 1 1 d . . . 
H1FA H 0.4983 1.7989 0.4186 0.090 Uiso 1 1 calc R . . 
C1G C 0.7276(5) 1.5567(10) 0.5027(5) 0.055(2) Uani 1 1 d . . . 
C1H C 0.7982(6) 1.5051(11) 0.5528(5) 0.069(3) Uani 1 1 d . . . 
H1HA H 0.7935 1.5164 0.6003 0.083 Uiso 1 1 calc R . . 
C1I C 0.8752(7) 1.4375(13) 0.5337(6) 0.082(3) Uani 1 1 d . . . 
H1IA H 0.9222 1.4045 0.5682 0.099 Uiso 1 1 calc R . . 
C1J C 0.8832(7) 1.4183(14) 0.4638(7) 0.087(3) Uani 1 1 d . . . 
H1JA H 0.9351 1.3716 0.4510 0.104 Uiso 1 1 calc R . . 
C1K C 0.8142(8) 1.4684(13) 0.4135(6) 0.086(3) Uani 1 1 d . . . 
H1KA H 0.8191 1.4558 0.3661 0.103 Uiso 1 1 calc R . . 
C1L C 0.7362(6) 1.5387(12) 0.4328(5) 0.065(2) Uani 1 1 d . . . 
H1LA H 0.6898 1.5736 0.3982 0.077 Uiso 1 1 calc R . . 
Cl41 Cl 0.809(3) 2.210(4) 0.8495(16) 0.315(18) Uani 0.50 1 d PD . . 
C42 C 0.764(4) 2.263(3) 0.768(2) 0.18(2) Uani 0.50 1 d PD . . 
C43 C 0.737(4) 2.122(3) 0.7233(13) 0.15(2) Uani 0.50 1 d PD . . 
Cl44 Cl 0.6965(6) 2.194(2) 0.6421(6) 0.130(6) Uani 0.50 1 d PD . . 
Cl51 Cl 0.262(2) 0.798(2) 0.7580(19) 0.297(12) Uani 0.50 1 d PDU . . 
C52 C 0.307(5) 0.976(5) 0.756(5) 0.35(5) Uani 0.50 1 d PDU . . 
C53 C 0.252(3) 1.082(4) 0.789(2) 0.142(14) Uani 0.50 1 d PDU . . 
Cl54 Cl 0.252(2) 1.269(2) 0.7603(14) 0.250(9) Uani 0.50 1 d PDU . . 

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 0.0667(3) 0.0709(3) 0.0555(3) 0.00256(18) 0.00286(17) -0.00145(19) 
P1 0.0485(12) 0.0567(13) 0.0518(13) 0.0027(10) 0.0035(10) -0.0050(10) 
C1 0.056(5) 0.050(5) 0.055(5) 0.007(4) 0.001(4) 0.005(4) 
S21 0.0887(18) 0.103(2) 0.0550(15) -0.0002(14) 0.0032(13) -0.0065(16) 
C22 0.092(8) 0.093(9) 0.082(8) -0.009(6) 0.030(6) 0.001(6) 
C23 0.098(9) 0.120(11) 0.071(8) 0.006(8) 0.023(7) -0.012(8) 
O24 0.134(8) 0.150(8) 0.077(6) 0.012(6) -0.021(5) -0.046(6) 
O25 0.148(8) 0.092(6) 0.077(5) 0.000(5) -0.011(5) -0.020(6) 
C26 0.160(13) 0.100(10) 0.110(11) -0.004(9) 0.006(10) -0.031(10) 
C27 0.138(12) 0.104(10) 0.104(11) 0.009(9) 0.018(10) -0.007(9) 
O28 0.101(6) 0.119(7) 0.115(7) 0.039(6) 0.020(6) 0.009(5) 
C29 0.080(8) 0.092(9) 0.101(9) 0.014(8) 0.002(7) -0.004(7) 
C30 0.098(9) 0.095(8) 0.109(10) 0.036(8) 0.019(8) 0.030(7) 
C31 0.080(7) 0.088(8) 0.107(10) 0.010(7) 0.008(7) -0.001(6) 
C1A 0.054(5) 0.059(5) 0.058(5) 0.004(4) 0.004(4) 0.002(4) 
C1B 0.069(7) 0.068(7) 0.131(10) 0.020(7) -0.025(6) -0.018(5) 
C1C 0.097(9) 0.075(8) 0.153(13) 0.020(8) -0.009(9) -0.040(7) 
C1D 0.114(10) 0.064(6) 0.083(8) 0.012(6) 0.010(7) 0.007(7) 
C1E 0.103(8) 0.072(7) 0.083(8) 0.012(6) -0.004(6) 0.020(7) 
C1F 0.088(7) 0.065(6) 0.069(7) 0.005(5) -0.001(6) 0.008(5) 
C1G 0.044(4) 0.047(5) 0.070(6) 0.009(4) -0.007(4) -0.009(4) 
C1H 0.069(6) 0.071(6) 0.062(6) 0.008(5) -0.005(5) -0.004(5) 
C1I 0.058(6) 0.088(8) 0.096(9) 0.000(6) -0.003(6) 0.014(5) 
C1J 0.059(6) 0.099(9) 0.105(10) -0.004(7) 0.021(7) 0.005(6) 
C1K 0.081(7) 0.099(8) 0.081(8) -0.016(6) 0.022(7) -0.003(6) 
C1L 0.061(5) 0.086(7) 0.046(5) 0.003(5) 0.005(4) -0.003(5) 
Cl41 0.40(4) 0.29(3) 0.23(3) -0.08(2) -0.03(2) 0.08(3) 
C42 0.19(5) 0.12(2) 0.25(7) -0.10(4) 0.08(5) -0.10(4) 
C43 0.14(4) 0.077(15) 0.22(7) 0.00(2) 0.03(4) 0.04(2) 
Cl44 0.083(5) 0.227(17) 0.075(6) 0.003(8) -0.003(4) -0.036(7) 
Cl51 0.26(2) 0.335(19) 0.31(2) 0.17(2) 0.074(16) 0.17(2) 
C52 0.49(10) 0.12(4) 0.45(9) 0.04(5) 0.14(8) 0.00(5) 
C53 0.11(2) 0.17(4) 0.13(2) 0.04(3) 0.00(2) -0.03(3) 
Cl54 0.166(8) 0.363(18) 0.224(19) -0.17(2) 0.042(12) 0.01(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 P1 2.256(2) . ? 
Au S21 2.296(3) . ? 
P1 C1 1.807(9) . ? 
P1 C1G 1.815(9) . ? 
P1 C1A 1.822(6) . ? 
C1 C1 1.318(16) 3_686 ? 
S21 C22 1.798(12) . ? 
C22 C23 1.491(16) . ? 
C23 O24 1.167(14) . ? 
C23 O25 1.388(15) . ? 
O25 C26 1.425(17) . ? 
C26 C27 1.492(19) . ? 
C27 O28 1.378(15) . ? 
O28 C29 1.350(14) . ? 
C29 C30 1.375(17) . ? 
C29 C31 1.402(14) 3_677 ? 
C30 C31 1.350(14) . ? 
C31 C29 1.402(14) 3_677 ? 
C1A C1F 1.352(12) . ? 
C1A C1B 1.3901 . ? 
C1B C1C 1.365(14) . ? 
C1C C1D 1.351(16) . ? 
C1D C1E 1.352(15) . ? 
C1E C1F 1.383(14) . ? 
C1G C1L 1.378(12) . ? 
C1G C1H 1.382(12) . ? 
C1H C1I 1.374(13) . ? 
C1I C1J 1.378(15) . ? 
C1J C1K 1.365(15) . ? 
C1K C1L 1.398(14) . ? 
Cl41 Cl44 0.23(5) 2_656 ? 
Cl41 C42 1.67(2) . ? 
Cl41 C43 1.64(4) 2_656 ? 
C42 C42 0.75(7) 2_656 ? 
C42 C43 1.20(3) 2_656 ? 
C42 C43 1.482(19) . ? 
C42 Cl44 1.84(4) 2_656 ? 
C43 C43 1.04(4) 2_656 ? 
C43 C42 1.20(3) 2_656 ? 
C43 Cl41 1.64(4) 2_656 ? 
C43 Cl44 1.699(18) . ? 
Cl44 Cl41 0.23(5) 2_656 ? 
Cl44 C42 1.84(4) 2_656 ? 
Cl51 Cl51 0.43(6) 2_556 ? 
Cl51 C52 1.65(2) . ? 
Cl51 C52 1.81(4) 2_556 ? 
C52 C53 1.43(2) . ? 
C52 Cl51 1.81(4) 2_556 ? 
C52 C53 1.44(9) 2_556 ? 
C53 C53 1.51(8) 2_556 ? 
C53 Cl54 1.666(19) . ? 
C53 C52 1.44(9) 2_556 ? 
C53 Cl54 1.83(3) 2_556 ? 
Cl54 Cl54 0.39(5) 2_556 ? 
Cl54 C53 1.83(3) 2_556 ? 

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 S21 178.05(10) . . ? 
C1 P1 C1G 104.2(4) . . ? 
C1 P1 C1A 104.0(3) . . ? 
C1G P1 C1A 103.6(3) . . ? 
C1 P1 Au 115.3(3) . . ? 
C1G P1 Au 114.7(3) . . ? 
C1A P1 Au 113.7(2) . . ? 
C1 C1 P1 124.0(10) 3_686 . ? 
C22 S21 Au 103.6(4) . . ? 
C23 C22 S21 110.9(8) . . ? 
O24 C23 O25 122.0(13) . . ? 
O24 C23 C22 128.3(13) . . ? 
O25 C23 C22 109.5(11) . . ? 
C23 O25 C26 115.8(10) . . ? 
O25 C26 C27 105.6(12) . . ? 
O28 C27 C26 106.9(13) . . ? 
C29 O28 C27 118.3(11) . . ? 
O28 C29 C30 117.5(11) . . ? 
O28 C29 C31 124.8(11) . 3_677 ? 
C30 C29 C31 117.6(11) . 3_677 ? 
C31 C30 C29 123.3(11) . . ? 
C30 C31 C29 119.0(8) . 3_677 ? 
C1F C1A C1B 118.8(5) . . ? 
C1F C1A P1 124.2(6) . . ? 
C1B C1A P1 117.0(2) . . ? 
C1C C1B C1A 118.1(6) . . ? 
C1D C1C C1B 123.1(10) . . ? 
C1C C1D C1E 118.7(11) . . ? 
C1D C1E C1F 119.6(11) . . ? 
C1A C1F C1E 121.6(11) . . ? 
C1L C1G C1H 118.4(8) . . ? 
C1L C1G P1 120.9(7) . . ? 
C1H C1G P1 120.7(7) . . ? 
C1I C1H C1G 121.0(10) . . ? 
C1H C1I C1J 120.4(10) . . ? 
C1K C1J C1I 119.4(10) . . ? 
C1J C1K C1L 120.3(10) . . ? 
C1G C1L C1K 120.5(9) . . ? 
Cl44 Cl41 C42 132(10) 2_656 . ? 
Cl44 Cl41 C43 100(10) 2_656 2_656 ? 
C42 Cl41 C43 42.4(13) . 2_656 ? 
C42 C42 C43 96(2) 2_656 2_656 ? 
C42 C42 C43 53.5(16) 2_656 . ? 
C43 C42 C43 44(2) 2_656 . ? 
C42 C42 Cl41 162(6) 2_656 . ? 
C43 C42 Cl41 67(2) 2_656 . ? 
C43 C42 Cl41 111(2) . . ? 
C42 C42 Cl44 157(7) 2_656 2_656 ? 
C43 C42 Cl44 64(2) 2_656 2_656 ? 
C43 C42 Cl44 108(2) . 2_656 ? 
Cl41 C42 Cl44 5.5(17) . 2_656 ? 
C43 C43 C42 83(2) 2_656 2_656 ? 
C43 C43 C42 53.3(15) 2_656 . ? 
C42 C43 C42 30(3) 2_656 . ? 
C43 C43 Cl41 152(3) 2_656 2_656 ? 
C42 C43 Cl41 70.2(17) 2_656 2_656 ? 
C42 C43 Cl41 100(3) . 2_656 ? 
C43 C43 Cl44 159.1(11) 2_656 . ? 
C42 C43 Cl44 77(2) 2_656 . ? 
C42 C43 Cl44 105.9(19) . . ? 
Cl41 C43 Cl44 7.8(18) 2_656 . ? 
Cl41 Cl44 C43 72(10) 2_656 . ? 
Cl41 Cl44 C42 43(10) 2_656 2_656 ? 
C43 Cl44 C42 39.4(7) . 2_656 ? 
Cl51 Cl51 C52 106(5) 2_556 . ? 
Cl51 Cl51 C52 61(5) 2_556 2_556 ? 
C52 Cl51 C52 58(5) . 2_556 ? 
C53 C52 Cl51 107(3) . . ? 
C53 C52 Cl51 103(4) . 2_556 ? 
Cl51 C52 Cl51 13.2(19) . 2_556 ? 
C53 C52 C53 63(4) . 2_556 ? 
Cl51 C52 C53 111(5) . 2_556 ? 
Cl51 C52 C53 98(5) 2_556 2_556 ? 
C52 C53 C53 59(5) . 2_556 ? 
C52 C53 Cl54 114(3) . . ? 
C53 C53 Cl54 70.4(17) 2_556 . ? 
C52 C53 C52 72(5) . 2_556 ? 
C53 C53 C52 58(3) 2_556 2_556 ? 
Cl54 C53 C52 114(3) . 2_556 ? 
C52 C53 Cl54 106(4) . 2_556 ? 
C53 C53 Cl54 58.9(14) 2_556 2_556 ? 
Cl54 C53 Cl54 11.6(16) . 2_556 ? 
C52 C53 Cl54 104(3) 2_556 2_556 ? 
Cl54 Cl54 C53 109(2) 2_556 . ? 
Cl54 Cl54 C53 59.2(15) 2_556 2_556 ? 
C53 Cl54 C53 51(3) . 2_556 ? 

_diffrn_measured_fraction_theta_max    0.995 
_diffrn_reflns_theta_full              26.06 
_diffrn_measured_fraction_theta_full   0.995 
_refine_diff_density_max    1.722 
_refine_diff_density_min   -0.739 
_refine_diff_density_rms    0.132 

#===END

data_4b
_database_code_CSD                  177623

_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C45 H42 Au2 Cl2 O6 P2 S2' 
_chemical_formula_weight          1269.68 
_chemical_melting_point           ? 
_chemical_compound_source         ? 

loop_ 
_atom_type_symbol 
_atom_type_description 
_atom_type_scat_dispersion_real 
_atom_type_scat_dispersion_imag 
_atom_type_scat_source 
'C'  'C'   0.0033   0.0016 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'H'  'H'   0.0000   0.0000 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'O'  'O'   0.0106   0.0060 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'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            monoclinic 
_symmetry_space_group_name_H-M    P2/n 

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

_cell_length_a                    16.0701(12) 
_cell_length_b                    8.5562(3) 
_cell_length_c                    19.9827(14) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  105.700(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      2645.1(3) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     200(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 

_exptl_crystal_description        needle 
_exptl_crystal_colour             colourless 
_exptl_crystal_size_max           0.50 
_exptl_crystal_size_mid           0.16 
_exptl_crystal_size_min           0.05 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.594 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              1228 
_exptl_absorpt_coefficient_mu     5.820 
_exptl_absorpt_correction_type    integration 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       200(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        'Nonius Kappa CCD' 
_diffrn_measurement_method        'phi/omega scans' 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             17539 
_diffrn_reflns_av_R_equivalents   0.081 
_diffrn_reflns_av_sigmaI/netI     0.0982 
_diffrn_reflns_limit_h_min        -20 
_diffrn_reflns_limit_h_max        20 
_diffrn_reflns_limit_k_min        -10 
_diffrn_reflns_limit_k_max        9 
_diffrn_reflns_limit_l_min        -25 
_diffrn_reflns_limit_l_max        25 
_diffrn_reflns_theta_min          2.61 
_diffrn_reflns_theta_max          27.51 
_reflns_number_total              5880 
_reflns_number_observed           3197 
_reflns_observed_criterion        >2sigma(I) 

_computing_data_collection        'Nonius COLLECT' 
_computing_cell_refinement        'Nonius DENZO' 
_computing_data_reduction         'Nonius DENZO' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 

_refine_special_details 
; 
Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ 
or flagged by the user for potential systematic errors.  Weighted R-factors 
wR and all goodnesses 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 observed criterion 
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.1111P)^2^+0.0000P] 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     ? 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          5880 
_refine_ls_number_parameters      267 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1212 
_refine_ls_R_factor_obs           0.0635 
_refine_ls_wR_factor_all          0.1919 
_refine_ls_wR_factor_obs          0.1667 
_refine_ls_goodness_of_fit_all    0.950 
_refine_ls_goodness_of_fit_obs    1.133 
_refine_ls_restrained_S_all       0.950 
_refine_ls_restrained_S_obs       1.133 
_refine_ls_shift/esd_max          -0.001 
_refine_ls_shift/esd_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_thermal_displace_type 
_atom_site_occupancy 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_group 
Au1 Au 0.86664(3) 0.66336(4) 0.85137(2) 0.0540(2) Uani 1 d . . 
P1 P 0.8794(2) 0.6422(3) 0.96631(14) 0.0484(7) Uani 1 d . . 
S1 S 0.8557(2) 0.6886(3) 0.7347(2) 0.0623(8) Uani 1 d . . 
O2 O 0.9641(6) 0.3700(10) 0.7186(4) 0.082(3) Uani 1 d . . 
O3 O 0.9944(6) 0.1178(10) 0.6397(5) 0.079(2) Uani 1 d . . 
C32 C 0.7232(7) 0.4769(12) 0.9356(6) 0.058(3) Uani 1 d . . 
H32A H 0.7240(7) 0.4846(12) 0.8883(6) 0.070 Uiso 1 calc R . 
C21 C 0.8913(7) 0.8308(10) 1.0110(5) 0.051(3) Uani 1 d . . 
C2 C 0.9932(8) 0.4922(18) 0.7600(6) 0.074(4) Uani 1 d . . 
C31 C 0.7881(7) 0.5429(11) 0.9872(6) 0.052(3) Uani 1 d . . 
C15 C 0.9732(6) 0.5303(11) 1.0135(5) 0.054(3) Uani 1 d . . 
H15A H 0.9819(6) 0.5170(11) 1.0621(5) 0.065 Uiso 1 calc R . 
C36 C 0.7836(8) 0.5281(14) 1.0560(6) 0.070(3) Uani 1 d . . 
H36A H 0.8281(8) 0.5716(14) 1.0926(6) 0.084 Uiso 1 calc R . 
O1 O 1.0386(7) 0.4717(13) 0.8190(5) 0.113(4) Uani 1 d . . 
C14 C 1.0097(7) 0.0503(11) 0.5295(6) 0.059(3) Uani 1 d . . 
C5 C 0.9693(8) 0.0206(13) 0.5833(6) 0.063(3) Uani 1 d . . 
C26 C 0.9642(8) 0.8689(11) 1.0621(6) 0.060(3) Uani 1 d . . 
H26A H 1.0092(8) 0.7941(11) 1.0763(6) 0.072 Uiso 1 calc R . 
C13 C 1.0762(11) 0.1698(15) 0.5394(9) 0.096(5) Uani 1 d . . 
H13A H 1.0950(11) 0.2273(15) 0.5815(9) 0.116 Uiso 1 calc R . 
C33 C 0.6569(8) 0.3992(14) 0.9532(7) 0.068(3) Uani 1 d . . 
H33A H 0.6119(8) 0.3540(14) 0.9175(7) 0.081 Uiso 1 calc R . 
C1 C 0.9617(9) 0.6393(15) 0.7272(8) 0.082(4) Uani 1 d . . 
H1A H 0.9599(9) 0.6339(15) 0.6774(8) 0.099 Uiso 1 calc R . 
H1B H 1.0025(9) 0.7233(15) 0.7487(8) 0.099 Uiso 1 calc R . 
C3 C 0.9879(11) 0.2141(16) 0.7481(7) 0.089(4) Uani 1 d . . 
H3A H 1.0516(11) 0.2028(16) 0.7629(7) 0.106 Uiso 1 calc R . 
H3B H 0.9656(11) 0.1981(16) 0.7891(7) 0.106 Uiso 1 calc R . 
C24 C 0.9087(10) 1.1195(14) 1.0717(7) 0.080(4) Uani 1 d . . 
H24A H 0.9135(10) 1.2191(14) 1.0935(7) 0.096 Uiso 1 calc R . 
C25 C 0.9734(8) 1.0143(13) 1.0933(7) 0.075(3) Uani 1 d . . 
H25A H 1.0239(8) 1.0399(13) 1.1290(7) 0.090 Uiso 1 calc R . 
C35 C 0.7158(9) 0.4515(16) 1.0711(7) 0.078(4) Uani 1 d . . 
H35A H 0.7123(9) 0.4449(16) 1.1177(7) 0.094 Uiso 1 calc R . 
C7 C 0.8883(11) -0.1955(17) 0.5183(9) 0.100(5) Uani 1 d . . 
H7A H 0.8495(11) -0.2803(17) 0.5161(9) 0.119 Uiso 1 calc R . 
C34 C 0.6546(8) 0.3861(16) 1.0194(8) 0.076(4) Uani 1 d . . 
H34A H 0.6088(8) 0.3296(16) 1.0299(8) 0.092 Uiso 1 calc R . 
C22 C 0.8280(8) 0.9390(14) 0.9872(7) 0.082(4) Uani 1 d . . 
H22A H 0.7790(8) 0.9157(14) 0.9497(7) 0.099 Uiso 1 calc R . 
C6 C 0.9079(9) -0.1035(15) 0.5758(7) 0.075(4) Uani 1 d . . 
H6A H 0.8804(9) -0.1219(15) 0.6115(7) 0.090 Uiso 1 calc R . 
C4 C 0.9503(11) 0.0998(17) 0.6946(7) 0.089(4) Uani 1 d . . 
H4A H 0.8876(11) 0.1187(17) 0.6758(7) 0.106 Uiso 1 calc R . 
H4B H 0.9589(11) -0.0072(17) 0.7141(7) 0.106 Uiso 1 calc R . 
C23 C 0.8372(11) 1.0854(15) 1.0197(9) 0.105(5) Uani 1 d . . 
H23A H 0.7930(11) 1.1616(15) 1.0052(9) 0.126 Uiso 1 calc R . 
Cl1 Cl 0.7972(3) 1.1774(5) 0.8229(3) 0.1169(14) Uani 1 d . . 
C40 C 0.7500 1.2909(21) 0.7500 0.094(6) Uani 1 d S . 
H40A H 0.7053 1.3590(21) 0.7605 0.113 Uiso 0.50 calc PR . 
H40B H 0.7947 1.3590(21) 0.7395 0.113 Uiso 0.50 calc PR . 

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 0.0531(3) 0.0528(3) 0.0448(3) -0.0007(2) -0.0060(2) 0.0026(2) 
P1 0.047(2) 0.0471(14) 0.0412(15) -0.0009(11) -0.0057(12) 0.0086(11) 
S1 0.060(2) 0.076(2) 0.044(2) 0.0005(13) 0.0022(13) -0.0036(14) 
O2 0.104(7) 0.078(5) 0.049(5) -0.005(4) -0.005(5) 0.019(5) 
O3 0.083(6) 0.077(5) 0.078(7) -0.008(5) 0.024(5) 0.000(5) 
C32 0.053(7) 0.062(6) 0.049(6) -0.009(5) -0.004(5) 0.007(5) 
C21 0.049(6) 0.048(6) 0.047(6) -0.006(5) -0.003(5) 0.008(5) 
C2 0.073(8) 0.099(10) 0.045(7) -0.007(7) 0.004(6) 0.015(8) 
C31 0.047(6) 0.046(5) 0.051(7) 0.002(5) -0.006(5) 0.013(4) 
C15 0.062(8) 0.045(6) 0.046(6) -0.001(4) -0.002(5) 0.011(5) 
C36 0.065(8) 0.084(8) 0.045(7) -0.003(6) -0.011(6) -0.001(7) 
O1 0.114(8) 0.143(9) 0.062(6) -0.025(6) -0.012(6) 0.041(7) 
C14 0.059(7) 0.048(6) 0.073(8) 0.002(5) 0.020(6) -0.005(5) 
C5 0.073(8) 0.062(7) 0.053(7) 0.005(6) 0.015(6) -0.003(6) 
C26 0.065(7) 0.049(6) 0.055(7) -0.010(5) -0.002(6) -0.009(5) 
C13 0.112(13) 0.085(10) 0.102(13) -0.038(8) 0.047(11) -0.031(8) 
C33 0.054(7) 0.071(7) 0.065(9) 0.002(6) -0.007(6) -0.003(6) 
C1 0.080(10) 0.083(9) 0.087(11) 0.004(7) 0.027(8) 0.011(7) 
C3 0.131(13) 0.077(8) 0.059(9) 0.011(7) 0.027(9) 0.039(9) 
C24 0.098(11) 0.050(7) 0.079(10) -0.008(6) 0.001(8) -0.010(7) 
C25 0.082(9) 0.061(7) 0.071(8) 0.001(6) 0.001(7) -0.002(7) 
C35 0.073(9) 0.105(10) 0.057(8) 0.018(7) 0.018(7) -0.009(8) 
C7 0.111(13) 0.088(10) 0.109(13) -0.030(9) 0.045(11) -0.047(9) 
C34 0.062(8) 0.087(8) 0.073(10) 0.011(7) 0.005(7) -0.022(7) 
C22 0.057(8) 0.064(7) 0.101(11) -0.014(7) -0.020(7) 0.020(6) 
C6 0.085(10) 0.083(8) 0.072(9) 0.007(7) 0.046(8) -0.010(7) 
C4 0.129(13) 0.077(8) 0.068(10) 0.008(7) 0.040(9) 0.024(9) 
C23 0.108(13) 0.056(8) 0.134(15) -0.018(8) 0.002(11) 0.031(8) 
Cl1 0.101(3) 0.137(4) 0.101(3) 0.013(3) 0.007(3) 0.024(3) 
C40 0.116(18) 0.065(10) 0.091(16) 0.000 0.010(13) 0.000 

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

loop_ 
_geom_bond_atom_site_label_1 
_geom_bond_atom_site_label_2 
_geom_bond_distance 
_geom_bond_site_symmetry_2 
_geom_bond_publ_flag 
Au1 P1 2.257(3) . ? 
Au1 S1 2.300(3) . ? 
P1 C15 1.820(10) . ? 
P1 C21 1.829(9) . ? 
P1 C31 1.838(11) . ? 
S1 C1 1.799(14) . ? 
O2 C2 1.34(2) . ? 
O2 C3 1.467(14) . ? 
O3 C5 1.371(13) . ? 
O3 C4 1.47(2) . ? 
C32 C31 1.374(14) . ? 
C32 C33 1.38(2) . ? 
C21 C22 1.362(14) . ? 
C21 C26 1.368(14) . ? 
C2 O1 1.221(14) . ? 
C2 C1 1.45(2) . ? 
C31 C36 1.40(2) . ? 
C15 C15 1.25(2) 3_767 ? 
C36 C35 1.37(2) . ? 
C14 C5 1.42(2) . ? 
C14 C14 1.42(2) 3_756 ? 
C14 C13 1.45(2) . ? 
C5 C6 1.43(2) . ? 
C26 C25 1.382(15) . ? 
C13 C7 1.43(2) 3_756 ? 
C33 C34 1.34(2) . ? 
C3 C4 1.45(2) . ? 
C24 C25 1.35(2) . ? 
C24 C23 1.36(2) . ? 
C35 C34 1.34(2) . ? 
C7 C6 1.36(2) . ? 
C7 C13 1.43(2) 3_756 ? 
C22 C23 1.40(2) . ? 
Cl1 C40 1.745(11) . ? 
C40 Cl1 1.745(11) 2_656 ? 

loop_ 
_geom_angle_atom_site_label_1 
_geom_angle_atom_site_label_2 
_geom_angle_atom_site_label_3 
_geom_angle 
_geom_angle_site_symmetry_1 
_geom_angle_site_symmetry_3 
_geom_angle_publ_flag 
P1 Au1 S1 178.91(10) . . ? 
C15 P1 C21 104.4(4) . . ? 
C15 P1 C31 103.8(5) . . ? 
C21 P1 C31 106.4(5) . . ? 
C15 P1 Au1 113.8(4) . . ? 
C21 P1 Au1 113.2(4) . . ? 
C31 P1 Au1 114.2(3) . . ? 
C1 S1 Au1 104.4(5) . . ? 
C2 O2 C3 117.0(10) . . ? 
C5 O3 C4 117.2(10) . . ? 
C31 C32 C33 119.2(11) . . ? 
C22 C21 C26 120.4(10) . . ? 
C22 C21 P1 117.3(8) . . ? 
C26 C21 P1 122.0(8) . . ? 
O1 C2 O2 120.2(13) . . ? 
O1 C2 C1 127.4(14) . . ? 
O2 C2 C1 112.4(11) . . ? 
C32 C31 C36 118.0(11) . . ? 
C32 C31 P1 120.7(9) . . ? 
C36 C31 P1 121.3(8) . . ? 
C15 C15 P1 124.5(12) 3_767 . ? 
C35 C36 C31 120.8(11) . . ? 
C5 C14 C14 118.4(12) . 3_756 ? 
C5 C14 C13 119.5(11) . . ? 
C14 C14 C13 121.8(14) 3_756 . ? 
O3 C5 C14 114.9(10) . . ? 
O3 C5 C6 125.4(11) . . ? 
C14 C5 C6 119.8(11) . . ? 
C21 C26 C25 121.1(11) . . ? 
C7 C13 C14 115.8(12) 3_756 . ? 
C34 C33 C32 121.5(12) . . ? 
C2 C1 S1 112.9(10) . . ? 
C4 C3 O2 107.8(11) . . ? 
C25 C24 C23 121.2(12) . . ? 
C24 C25 C26 118.4(12) . . ? 
C34 C35 C36 119.4(12) . . ? 
C6 C7 C13 122.6(12) . 3_756 ? 
C33 C34 C35 121.0(12) . . ? 
C21 C22 C23 118.1(12) . . ? 
C7 C6 C5 121.1(12) . . ? 
C3 C4 O3 106.9(13) . . ? 
C24 C23 C22 120.6(13) . . ? 
Cl1 C40 Cl1 112.4(11) 2_656 . ? 

_refine_diff_density_max    2.785 
_refine_diff_density_min   -1.500 
_refine_diff_density_rms    0.204 

#===END