# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1001580'
_audit_update_record             
;
2014-05-07 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H54 Au2 N6 P4 S2, 2(Cl)'
_chemical_formula_sum            'C54 H54 Au2 Cl2 N6 P4 S2'
_chemical_formula_weight         1439.86

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           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_HALL  '-P 1'

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

_cell_length_a                   10.295(2)
_cell_length_b                   10.523(2)
_cell_length_c                   13.284(3)
_cell_angle_alpha                80.61(3)
_cell_angle_beta                 80.07(3)
_cell_angle_gamma                85.38(3)
_cell_volume                     1396.5(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    5537
_cell_measurement_theta_min      3.1503
_cell_measurement_theta_max      27.4816

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             704
_exptl_absorpt_coefficient_mu    5.573
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.2140
_exptl_absorpt_correction_T_max  0.4019
_exptl_absorpt_process_details   
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(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  'Rigaku Mercury'
_diffrn_measurement_method       /w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            13588
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.15
_diffrn_reflns_theta_max         27.49
_reflns_number_total             6304
_reflns_number_gt                4465
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction        'CrystalStructure, Ver. 3.60 (Rigaku/MSC,2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 1990)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 1990)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.1456P)²+4.7820P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6304
_refine_ls_number_parameters     325
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0751
_refine_ls_wR_factor_ref         0.2435
_refine_ls_wR_factor_gt          0.2228
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.056
_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
Au1 Au 0.54408(4) 0.48260(5) 0.34927(4) 0.0578(2) Uani 1 1 d . . .
P1 P 0.3557(2) 0.4306(2) 0.30581(16) 0.0252(5) Uani 1 1 d . . .
P2 P 0.2422(2) 0.4757(2) 0.69896(17) 0.0265(5) Uani 1 1 d . . .
S1 S 0.5317(2) 0.3145(2) 0.5389(2) 0.0360(5) Uani 1 1 d . . .
N1 N 0.4004(11) 0.1034(8) 0.5627(9) 0.049(2) Uani 1 1 d . . .
H1A H 0.3299 0.0618 0.5654 0.059 Uiso 1 1 calc R . .
H1B H 0.4747 0.0611 0.5717 0.059 Uiso 1 1 calc R . .
N2 N 0.2734(8) 0.2848(7) 0.5323(6) 0.0269(15) Uani 1 1 d . . .
H2 H 0.2077 0.2350 0.5404 0.032 Uiso 1 1 calc R . .
N3 N 0.2498(6) 0.4176(6) 0.5068(5) 0.0211(13) Uani 1 1 d . . .
C1 C 0.3946(10) 0.2300(9) 0.5450(7) 0.031(2) Uani 1 1 d . . .
C2 C 0.2086(8) 0.4523(9) 0.4052(6) 0.0242(17) Uani 1 1 d . . .
H2A H 0.1737 0.5421 0.3961 0.029 Uiso 1 1 calc R . .
H2B H 0.1393 0.3968 0.3990 0.029 Uiso 1 1 calc R . .
C3 C 0.1579(8) 0.4697(9) 0.5883(7) 0.0263(17) Uani 1 1 d . . .
H3A H 0.0823 0.4152 0.6105 0.032 Uiso 1 1 calc R . .
H3B H 0.1251 0.5567 0.5620 0.032 Uiso 1 1 calc R . .
C4 C 0.3652(10) 0.2652(10) 0.2794(7) 0.033(2) Uani 1 1 d . . .
C5 C 0.4894(14) 0.2127(12) 0.2456(11) 0.054(3) Uani 1 1 d . . .
H5 H 0.5652 0.2601 0.2367 0.065 Uiso 1 1 calc R . .
C6 C 0.4973(18) 0.0848(14) 0.2248(12) 0.070(4) Uani 1 1 d . . .
H6 H 0.5798 0.0483 0.1980 0.084 Uiso 1 1 calc R . .
C7 C 0.3956(18) 0.0165(13) 0.2411(12) 0.067(4) Uani 1 1 d . . .
H7 H 0.4063 -0.0691 0.2278 0.081 Uiso 1 1 calc R . .
C8 C 0.2726(17) 0.0649(12) 0.2774(11) 0.063(4) Uani 1 1 d . . .
H8 H 0.1997 0.0130 0.2894 0.075 Uiso 1 1 calc R . .
C9 C 0.2565(13) 0.1885(12) 0.2959(10) 0.049(3) Uani 1 1 d . . .
H9 H 0.1718 0.2229 0.3198 0.059 Uiso 1 1 calc R . .
C10 C 0.3140(10) 0.5318(9) 0.1912(7) 0.0306(19) Uani 1 1 d . . .
C11 C 0.2776(15) 0.6599(11) 0.1945(10) 0.059(4) Uani 1 1 d . . .
H11 H 0.2665 0.6924 0.2575 0.071 Uiso 1 1 calc R . .
C12 C 0.257(2) 0.7412(16) 0.1044(14) 0.085(5) Uani 1 1 d . . .
H12 H 0.2332 0.8287 0.1073 0.102 Uiso 1 1 calc R . .
C13 C 0.2713(17) 0.6975(17) 0.0123(11) 0.074(5) Uani 1 1 d . . .
H13 H 0.2523 0.7531 -0.0468 0.089 Uiso 1 1 calc R . .
C14 C 0.3116(17) 0.5769(15) 0.0065(10) 0.065(4) Uani 1 1 d . . .
H14 H 0.3297 0.5481 -0.0581 0.078 Uiso 1 1 calc R . .
C15 C 0.3276(15) 0.4912(12) 0.0966(9) 0.054(3) Uani 1 1 d . . .
H15 H 0.3482 0.4034 0.0921 0.064 Uiso 1 1 calc R . .
C16 C 0.2251(12) 0.3233(10) 0.7855(7) 0.040(2) Uani 1 1 d U . .
C17 C 0.3216(15) 0.2854(14) 0.8482(10) 0.061(3) Uani 1 1 d U . .
H17 H 0.3935 0.3369 0.8438 0.074 Uiso 1 1 calc R . .
C18 C 0.310(2) 0.1703(18) 0.9175(12) 0.083(5) Uani 1 1 d U . .
H18 H 0.3736 0.1435 0.9608 0.099 Uiso 1 1 calc R . .
C19 C 0.206(2) 0.0975(15) 0.9210(14) 0.082(5) Uani 1 1 d U . .
H19 H 0.2000 0.0188 0.9662 0.098 Uiso 1 1 calc R . .
C20 C 0.113(2) 0.1316(16) 0.8646(15) 0.085(5) Uani 1 1 d U . .
H20 H 0.0414 0.0786 0.8715 0.101 Uiso 1 1 calc R . .
C21 C 0.1179(16) 0.2470(12) 0.7937(10) 0.060(3) Uani 1 1 d U . .
H21 H 0.0512 0.2719 0.7531 0.072 Uiso 1 1 calc R . .
C22 C 0.1372(9) 0.5933(9) 0.7660(7) 0.0295(18) Uani 1 1 d . . .
C23 C 0.1578(11) 0.7243(11) 0.7260(9) 0.044(2) Uani 1 1 d . . .
H23 H 0.2227 0.7458 0.6679 0.052 Uiso 1 1 calc R . .
C24 C 0.0841(14) 0.8196(11) 0.7712(10) 0.051(3) Uani 1 1 d . . .
H24 H 0.0974 0.9063 0.7428 0.061 Uiso 1 1 calc R . .
C25 C -0.0079(14) 0.7916(13) 0.8563(10) 0.057(3) Uani 1 1 d . . .
H25 H -0.0552 0.8584 0.8883 0.068 Uiso 1 1 calc R . .
C26 C -0.0320(13) 0.6637(13) 0.8962(10) 0.057(3) Uani 1 1 d . . .
H26 H -0.0975 0.6435 0.9542 0.068 Uiso 1 1 calc R . .
C27 C 0.0404(11) 0.5667(11) 0.8503(8) 0.040(2) Uani 1 1 d . . .
H27 H 0.0232 0.4803 0.8773 0.048 Uiso 1 1 calc R . .
Cl1 Cl -0.0427(4) 0.2157(3) 0.5622(3) 0.0452(8) Uani 0.75 1 d P . .
Cl1A Cl 0.1700(13) -0.0133(10) 0.5432(10) 0.051(3) Uani 0.25 1 d P . .


_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 P2 2.241(2) 2_666 ?
Au1 P1 2.248(2) . ?
Au1 S1 2.782(3) 2_666 ?
Au1 S1 2.821(3) . ?
P1 C10 1.805(9) . ?
P1 C4 1.822(10) . ?
P1 C2 1.855(8) . ?
P2 C16 1.816(10) . ?
P2 C22 1.819(9) . ?
P2 C3 1.843(9) . ?
P2 Au1 2.241(2) 2_666 ?
S1 C1 1.711(11) . ?
S1 Au1 2.782(3) 2_666 ?
N1 C1 1.314(13) . ?
N1 H1A 0.8700 . ?
N1 H1B 0.8700 . ?
N2 C1 1.358(12) . ?
N2 N3 1.395(10) . ?
N2 H2 0.8700 . ?
N3 C3 1.457(10) . ?
N3 C2 1.465(10) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C4 C5 1.383(16) . ?
C4 C9 1.398(16) . ?
C5 C6 1.411(19) . ?
C5 H5 0.9400 . ?
C6 C7 1.28(2) . ?
C6 H6 0.9400 . ?
C7 C8 1.36(2) . ?
C7 H7 0.9400 . ?
C8 C9 1.355(17) . ?
C8 H8 0.9400 . ?
C9 H9 0.9400 . ?
C10 C11 1.376(15) . ?
C10 C15 1.374(14) . ?
C11 C12 1.390(19) . ?
C11 H11 0.9400 . ?
C12 C13 1.36(3) . ?
C12 H12 0.9400 . ?
C13 C14 1.31(2) . ?
C13 H13 0.9400 . ?
C14 C15 1.402(17) . ?
C14 H14 0.9400 . ?
C15 H15 0.9400 . ?
C16 C21 1.395(19) . ?
C16 C17 1.398(18) . ?
C17 C18 1.40(2) . ?
C17 H17 0.9400 . ?
C18 C19 1.36(3) . ?
C18 H18 0.9400 . ?
C19 C20 1.31(3) . ?
C19 H19 0.9400 . ?
C20 C21 1.41(2) . ?
C20 H20 0.9400 . ?
C21 H21 0.9400 . ?
C22 C27 1.373(13) . ?
C22 C23 1.412(14) . ?
C23 C24 1.364(15) . ?
C23 H23 0.9400 . ?
C24 C25 1.352(19) . ?
C24 H24 0.9400 . ?
C25 C26 1.389(19) . ?
C25 H25 0.9400 . ?
C26 C27 1.376(16) . ?
C26 H26 0.9400 . ?
C27 H27 0.9400 . ?

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 Au1 P1 148.42(8) 2_666 . ?
P2 Au1 S1 97.81(8) 2_666 2_666 ?
P1 Au1 S1 104.49(8) . 2_666 ?
P2 Au1 S1 105.16(8) 2_666 . ?
P1 Au1 S1 97.66(8) . . ?
S1 Au1 S1 88.31(8) 2_666 . ?
C10 P1 C4 106.3(4) . . ?
C10 P1 C2 103.5(4) . . ?
C4 P1 C2 108.4(4) . . ?
C10 P1 Au1 112.8(3) . . ?
C4 P1 Au1 112.0(4) . . ?
C2 P1 Au1 113.3(3) . . ?
C16 P2 C22 105.7(4) . . ?
C16 P2 C3 108.8(5) . . ?
C22 P2 C3 102.0(4) . . ?
C16 P2 Au1 110.3(4) . 2_666 ?
C22 P2 Au1 116.7(3) . 2_666 ?
C3 P2 Au1 112.8(3) . 2_666 ?
C1 S1 Au1 107.4(3) . 2_666 ?
C1 S1 Au1 104.0(3) . . ?
Au1 S1 Au1 91.70(8) 2_666 . ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C1 N2 N3 122.7(8) . . ?
C1 N2 H2 118.6 . . ?
N3 N2 H2 118.6 . . ?
N2 N3 C3 111.3(7) . . ?
N2 N3 C2 112.1(6) . . ?
C3 N3 C2 112.6(6) . . ?
N1 C1 N2 114.5(9) . . ?
N1 C1 S1 121.1(8) . . ?
N2 C1 S1 124.5(7) . . ?
N3 C2 P1 107.7(5) . . ?
N3 C2 H2A 110.2 . . ?
P1 C2 H2A 110.2 . . ?
N3 C2 H2B 110.2 . . ?
P1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
N3 C3 P2 109.6(5) . . ?
N3 C3 H3A 109.7 . . ?
P2 C3 H3A 109.7 . . ?
N3 C3 H3B 109.7 . . ?
P2 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C5 C4 C9 119.1(11) . . ?
C5 C4 P1 116.8(9) . . ?
C9 C4 P1 124.0(8) . . ?
C4 C5 C6 117.0(14) . . ?
C4 C5 H5 121.5 . . ?
C6 C5 H5 121.5 . . ?
C7 C6 C5 122.3(15) . . ?
C7 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C6 C7 C8 121.7(13) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C9 C8 C7 119.4(14) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C4 120.4(12) . . ?
C8 C9 H9 119.8 . . ?
C4 C9 H9 119.8 . . ?
C11 C10 C15 116.9(10) . . ?
C11 C10 P1 119.4(8) . . ?
C15 C10 P1 123.5(8) . . ?
C10 C11 C12 119.7(13) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C13 C12 C11 121.8(15) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C14 C13 C12 119.5(13) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 120.0(13) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C10 C15 C14 121.9(12) . . ?
C10 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C21 C16 C17 119.8(11) . . ?
C21 C16 P2 122.5(10) . . ?
C17 C16 P2 117.7(10) . . ?
C18 C17 C16 119.4(16) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C19 C18 C17 118.7(17) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C20 C19 C18 123.3(16) . . ?
C20 C19 H19 118.4 . . ?
C18 C19 H19 118.4 . . ?
C19 C20 C21 120.7(18) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C20 118.0(16) . . ?
C16 C21 H21 121.0 . . ?
C20 C21 H21 121.0 . . ?
C27 C22 C23 117.6(9) . . ?
C27 C22 P2 126.3(8) . . ?
C23 C22 P2 116.1(7) . . ?
C24 C23 C22 120.4(10) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 121.1(11) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 119.7(11) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C27 C26 C25 119.6(11) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C22 C27 C26 121.4(11) . . ?
C22 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         3.605
_refine_diff_density_min         -1.986
_refine_diff_density_rms         0.243
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1001581'
_audit_update_record             
;
2014-05-07 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H24 Au2 P2 S2'
_chemical_formula_sum            'C26 H24 Au2 P2 S2'
_chemical_formula_weight         856.45

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_HALL  '-P 2ybc'

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                   11.560(2)
_cell_length_b                   11.159(2)
_cell_length_c                   19.727(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.65(3)
_cell_angle_gamma                90.00
_cell_volume                     2515.8(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    3924
_cell_measurement_theta_min      3.4480
_cell_measurement_theta_max      28.6340

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1600
_exptl_absorpt_coefficient_mu    11.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3049
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       /w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12641
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_sigmaI/netI    0.0704
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.86
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4428
_reflns_number_gt                3623
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 1990)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 1990)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0241P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4428
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.0837
_refine_ls_wR_factor_gt          0.0796
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.101
_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
Au1 Au 0.44383(3) 0.59237(3) 0.538963(17) 0.02352(12) Uani 1 1 d . . .
Au2 Au 0.53241(4) 0.87863(3) 0.529845(16) 0.02434(12) Uani 1 1 d . . .
P1 P 0.3016(2) 0.6023(2) 0.44583(11) 0.0238(6) Uani 1 1 d . . .
P2 P 0.5159(2) 0.9496(2) 0.63596(11) 0.0235(6) Uani 1 1 d . . .
S1 S 0.4153(2) 0.4195(2) 0.36492(11) 0.0270(6) Uani 1 1 d . . .
S2 S 0.4291(3) 1.1917(2) 0.57462(11) 0.0312(6) Uani 1 1 d . . .
C1 C 0.3581(9) 0.5700(9) 0.3666(4) 0.030(2) Uani 1 1 d . . .
H1A H 0.2953 0.5805 0.3278 0.036 Uiso 1 1 calc R . .
H1B H 0.4204 0.6273 0.3612 0.036 Uiso 1 1 calc R . .
C2 C 0.5291(10) 1.1112(9) 0.6406(5) 0.031(2) Uani 1 1 d . . .
H2A H 0.6097 1.1333 0.6363 0.038 Uiso 1 1 calc R . .
H2B H 0.5142 1.1376 0.6859 0.038 Uiso 1 1 calc R . .
C3 C 0.1858(9) 0.4915(8) 0.4469(4) 0.025(2) Uani 1 1 d . . .
C4 C 0.0762(10) 0.5067(10) 0.4126(5) 0.044(3) Uani 1 1 d . . .
H4 H 0.0563 0.5781 0.3883 0.052 Uiso 1 1 calc R . .
C5 C -0.0070(11) 0.4168(11) 0.4133(6) 0.055(4) Uani 1 1 d . . .
H5 H -0.0823 0.4279 0.3885 0.066 Uiso 1 1 calc R . .
C6 C 0.0180(11) 0.3130(12) 0.4489(6) 0.052(3) Uani 1 1 d . . .
H6 H -0.0389 0.2530 0.4496 0.062 Uiso 1 1 calc R . .
C7 C 0.1304(11) 0.2990(10) 0.4843(5) 0.041(3) Uani 1 1 d . . .
H7 H 0.1496 0.2282 0.5092 0.049 Uiso 1 1 calc R . .
C8 C 0.2149(10) 0.3863(9) 0.4837(4) 0.033(3) Uani 1 1 d . . .
H8 H 0.2907 0.3750 0.5078 0.039 Uiso 1 1 calc R . .
C9 C 0.2290(8) 0.7465(8) 0.4333(4) 0.022(2) Uani 1 1 d . . .
C10 C 0.2317(9) 0.8249(9) 0.4883(5) 0.031(3) Uani 1 1 d . . .
H10 H 0.2700 0.8016 0.5317 0.038 Uiso 1 1 calc R . .
C11 C 0.1796(10) 0.9356(10) 0.4806(6) 0.045(3) Uani 1 1 d . . .
H11 H 0.1845 0.9881 0.5182 0.053 Uiso 1 1 calc R . .
C12 C 0.1201(10) 0.9695(10) 0.4176(5) 0.043(3) Uani 1 1 d . . .
H12 H 0.0806 1.0434 0.4130 0.052 Uiso 1 1 calc R . .
C13 C 0.1181(10) 0.8962(10) 0.3616(5) 0.041(3) Uani 1 1 d . . .
H13 H 0.0819 0.9218 0.3182 0.049 Uiso 1 1 calc R . .
C14 C 0.1704(9) 0.7829(10) 0.3698(5) 0.035(3) Uani 1 1 d . . .
H14 H 0.1660 0.7308 0.3321 0.042 Uiso 1 1 calc R . .
C15 C 0.6315(9) 0.8978(8) 0.7023(4) 0.026(2) Uani 1 1 d . . .
C16 C 0.6302(10) 0.9250(10) 0.7705(5) 0.040(3) Uani 1 1 d . . .
H16 H 0.5673 0.9686 0.7833 0.049 Uiso 1 1 calc R . .
C17 C 0.7211(12) 0.8883(11) 0.8206(5) 0.047(3) Uani 1 1 d . . .
H17 H 0.7192 0.9059 0.8670 0.057 Uiso 1 1 calc R . .
C18 C 0.8133(11) 0.8265(12) 0.8018(6) 0.053(4) Uani 1 1 d . . .
H18 H 0.8754 0.8026 0.8354 0.064 Uiso 1 1 calc R . .
C19 C 0.8158(10) 0.7993(11) 0.7347(6) 0.049(3) Uani 1 1 d . . .
H19 H 0.8788 0.7550 0.7226 0.059 Uiso 1 1 calc R . .
C20 C 0.7259(10) 0.8364(9) 0.6839(5) 0.034(3) Uani 1 1 d . . .
H20 H 0.7294 0.8198 0.6375 0.041 Uiso 1 1 calc R . .
C21 C 0.3793(9) 0.9119(9) 0.6661(4) 0.024(2) Uani 1 1 d . . .
C22 C 0.2947(11) 0.9945(11) 0.6732(5) 0.041(3) Uani 1 1 d . . .
H22 H 0.3096 1.0765 0.6676 0.049 Uiso 1 1 calc R . .
C23 C 0.1873(11) 0.9582(13) 0.6885(5) 0.051(3) Uani 1 1 d . . .
H23 H 0.1290 1.0157 0.6917 0.061 Uiso 1 1 calc R . .
C24 C 0.1650(11) 0.8415(14) 0.6988(5) 0.050(3) Uani 1 1 d . . .
H24 H 0.0913 0.8180 0.7087 0.060 Uiso 1 1 calc R . .
C25 C 0.2501(11) 0.7574(12) 0.6949(5) 0.046(3) Uani 1 1 d . . .
H25 H 0.2352 0.6764 0.7032 0.056 Uiso 1 1 calc R . .
C26 C 0.3576(9) 0.7913(10) 0.6787(4) 0.031(2) Uani 1 1 d . . .
H26 H 0.4159 0.7334 0.6761 0.037 Uiso 1 1 calc R . .


_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 2.277(2) . ?
Au1 S1 2.310(2) 3_666 ?
Au1 Au1 2.9834(9) 3_666 ?
Au1 Au2 3.3676(8) . ?
Au2 P2 2.273(2) . ?
Au2 S2 2.310(2) 3_676 ?
Au2 Au2 3.0032(9) 3_676 ?
P1 C9 1.813(9) . ?
P1 C1 1.819(10) . ?
P1 C3 1.825(10) . ?
P2 C2 1.811(10) . ?
P2 C15 1.818(9) . ?
P2 C21 1.818(10) . ?
S1 C1 1.807(10) . ?
S1 Au1 2.310(2) 3_666 ?
S2 C2 1.839(9) . ?
S2 Au2 2.310(2) 3_676 ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 C4 1.354(14) . ?
C3 C8 1.395(13) . ?
C4 C5 1.391(16) . ?
C4 H4 0.9400 . ?
C5 C6 1.363(17) . ?
C5 H5 0.9400 . ?
C6 C7 1.388(16) . ?
C6 H6 0.9400 . ?
C7 C8 1.380(15) . ?
C7 H7 0.9400 . ?
C8 H8 0.9400 . ?
C9 C10 1.390(12) . ?
C9 C14 1.392(12) . ?
C10 C11 1.372(14) . ?
C10 H10 0.9400 . ?
C11 C12 1.381(13) . ?
C11 H11 0.9400 . ?
C12 C13 1.371(14) . ?
C12 H12 0.9400 . ?
C13 C14 1.401(14) . ?
C13 H13 0.9400 . ?
C14 H14 0.9400 . ?
C15 C20 1.382(14) . ?
C15 C16 1.383(13) . ?
C16 C17 1.391(15) . ?
C16 H16 0.9400 . ?
C17 C18 1.366(18) . ?
C17 H17 0.9400 . ?
C18 C19 1.362(16) . ?
C18 H18 0.9400 . ?
C19 C20 1.395(14) . ?
C19 H19 0.9400 . ?
C20 H20 0.9400 . ?
C21 C22 1.366(14) . ?
C21 C26 1.398(13) . ?
C22 C23 1.382(16) . ?
C22 H22 0.9400 . ?
C23 C24 1.349(18) . ?
C23 H23 0.9400 . ?
C24 C25 1.370(17) . ?
C24 H24 0.9400 . ?
C25 C26 1.382(14) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?

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 178.55(10) . 3_666 ?
P1 Au1 Au1 86.30(7) . 3_666 ?
S1 Au1 Au1 94.34(7) 3_666 3_666 ?
P1 Au1 Au2 95.69(6) . . ?
S1 Au1 Au2 85.17(6) 3_666 . ?
Au1 Au1 Au2 117.94(2) 3_666 . ?
P2 Au2 S2 173.78(10) . 3_676 ?
P2 Au2 Au2 89.79(7) . 3_676 ?
S2 Au2 Au2 91.53(6) 3_676 3_676 ?
P2 Au2 Au1 102.29(7) . . ?
S2 Au2 Au1 80.01(7) 3_676 . ?
Au2 Au2 Au1 144.74(2) 3_676 . ?
C9 P1 C1 106.1(4) . . ?
C9 P1 C3 106.1(5) . . ?
C1 P1 C3 103.6(5) . . ?
C9 P1 Au1 114.6(3) . . ?
C1 P1 Au1 112.0(3) . . ?
C3 P1 Au1 113.5(3) . . ?
C2 P2 C15 103.5(4) . . ?
C2 P2 C21 106.5(5) . . ?
C15 P2 C21 105.8(4) . . ?
C2 P2 Au2 112.0(3) . . ?
C15 P2 Au2 113.4(3) . . ?
C21 P2 Au2 114.8(3) . . ?
C1 S1 Au1 104.7(3) . 3_666 ?
C2 S2 Au2 106.3(3) . 3_676 ?
S1 C1 P1 112.3(5) . . ?
S1 C1 H1A 109.1 . . ?
P1 C1 H1A 109.1 . . ?
S1 C1 H1B 109.1 . . ?
P1 C1 H1B 109.1 . . ?
H1A C1 H1B 107.9 . . ?
P2 C2 S2 114.3(5) . . ?
P2 C2 H2A 108.7 . . ?
S2 C2 H2A 108.7 . . ?
P2 C2 H2B 108.7 . . ?
S2 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C4 C3 C8 120.0(9) . . ?
C4 C3 P1 122.8(8) . . ?
C8 C3 P1 117.2(8) . . ?
C3 C4 C5 120.1(10) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 121.7(11) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C7 117.6(11) . . ?
C5 C6 H6 121.2 . . ?
C7 C6 H6 121.2 . . ?
C8 C7 C6 121.8(11) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C8 C3 118.9(10) . . ?
C7 C8 H8 120.6 . . ?
C3 C8 H8 120.6 . . ?
C10 C9 C14 117.9(9) . . ?
C10 C9 P1 119.8(7) . . ?
C14 C9 P1 122.3(7) . . ?
C11 C10 C9 121.5(9) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C10 C11 C12 119.8(10) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 120.5(10) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 119.4(9) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C9 C14 C13 120.7(9) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C20 C15 C16 119.2(9) . . ?
C20 C15 P2 119.5(7) . . ?
C16 C15 P2 121.1(8) . . ?
C15 C16 C17 120.6(11) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 119.5(10) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C19 C18 C17 120.5(10) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 120.6(12) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C15 C20 C19 119.4(10) . . ?
C15 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C22 C21 C26 118.8(10) . . ?
C22 C21 P2 123.2(8) . . ?
C26 C21 P2 117.9(8) . . ?
C21 C22 C23 120.3(11) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 121.0(12) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 119.8(12) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 120.3(12) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 119.7(11) . . ?
C25 C26 H26 120.1 . . ?
C21 C26 H26 120.1 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.237
_refine_diff_density_min         -1.500
_refine_diff_density_rms         0.211
