# 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_autod_0m
_database_code_depnum_ccdc_archive 'CCDC 1045016'
_audit_update_record             
;
2015-01-22 deposited with the CCDC.
2015-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H27 Au N O2 P S'
_chemical_formula_weight         681.51

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   12.285(5)
_cell_length_b                   11.956(5)
_cell_length_c                   18.281(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.473(6)
_cell_angle_gamma                90.00
_cell_volume                     2684(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1336
_exptl_absorpt_coefficient_mu    5.644
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.256
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23071
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5253
_reflns_number_gt                3285
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of 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 > 2σ(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)+(0.0202P)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         5253
_refine_ls_number_parameters     318
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.0645
_refine_ls_wR_factor_gt          0.0533
_refine_ls_goodness_of_fit_ref   0.985
_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 0.565619(18) 0.82761(2) 0.169983(13) 0.05062(9) Uani 1 1 d . . .
P P 0.47800(11) 0.89118(13) 0.26977(8) 0.0456(4) Uani 1 1 d . . .
S S 0.97613(13) 0.76528(16) 0.00315(9) 0.0593(5) Uani 1 1 d . . .
C25 C 0.3202(5) 1.0583(5) 0.2864(3) 0.0538(16) Uani 1 1 d . . .
H25 H 0.3563 1.0765 0.3301 0.065 Uiso 1 1 calc R . .
C24 C 0.3577(4) 0.9730(5) 0.2434(3) 0.0436(14) Uani 1 1 d . . .
C26 C 0.2287(5) 1.1164(5) 0.2642(4) 0.0590(18) Uani 1 1 d . . .
H26 H 0.2029 1.1735 0.2936 0.071 Uiso 1 1 calc R . .
C28 C 0.2122(5) 1.0074(5) 0.1568(3) 0.0561(17) Uani 1 1 d . . .
H28 H 0.1759 0.9899 0.1131 0.067 Uiso 1 1 calc R . .
C27 C 0.1748(5) 1.0923(5) 0.1996(4) 0.0591(18) Uani 1 1 d . . .
H27 H 0.1135 1.1330 0.1851 0.071 Uiso 1 1 calc R . .
C29 C 0.3044(5) 0.9471(5) 0.1784(3) 0.0504(16) Uani 1 1 d . . .
H29 H 0.3299 0.8897 0.1491 0.060 Uiso 1 1 calc R . .
C1 C 0.6451(5) 0.7814(5) 0.0810(3) 0.0497(16) Uani 1 1 d . . .
C2 C 0.6989(5) 0.7588(5) 0.0303(3) 0.0501(16) Uani 1 1 d . . .
C3 C 0.7659(5) 0.7309(5) -0.0323(3) 0.0597(18) Uani 1 1 d . . .
H3A H 0.7771 0.7982 -0.0607 0.072 Uiso 1 1 calc R . .
H3B H 0.7263 0.6782 -0.0633 0.072 Uiso 1 1 calc R . .
N N 0.8739(4) 0.6821(4) -0.0124(2) 0.0526(13) Uani 1 1 d . . .
C5 C 0.9699(4) 0.8144(5) 0.0938(3) 0.0450(15) Uani 1 1 d . . .
O1 O 1.0721(3) 0.6965(4) -0.0004(2) 0.0821(15) Uani 1 1 d . . .
C12 C 0.4322(5) 0.7869(5) 0.3343(3) 0.0472(15) Uani 1 1 d . . .
C13 C 0.5055(5) 0.7057(5) 0.3586(3) 0.0581(18) Uani 1 1 d . . .
H13 H 0.5765 0.7063 0.3421 0.070 Uiso 1 1 calc R . .
C17 C 0.3260(5) 0.7819(5) 0.3575(3) 0.0572(17) Uani 1 1 d . . .
H17 H 0.2750 0.8340 0.3408 0.069 Uiso 1 1 calc R . .
C14 C 0.4739(6) 0.6246(6) 0.4067(4) 0.071(2) Uani 1 1 d . . .
H14 H 0.5244 0.5723 0.4238 0.086 Uiso 1 1 calc R . .
C16 C 0.2963(6) 0.6993(6) 0.4056(4) 0.073(2) Uani 1 1 d . . .
H16 H 0.2253 0.6976 0.4221 0.087 Uiso 1 1 calc R . .
C15 C 0.3687(6) 0.6197(6) 0.4298(4) 0.074(2) Uani 1 1 d . . .
H15 H 0.3470 0.5634 0.4613 0.089 Uiso 1 1 calc R . .
C18 C 0.5622(4) 0.9868(5) 0.3240(3) 0.0477(15) Uani 1 1 d . . .
C19 C 0.6324(5) 1.0559(5) 0.2879(3) 0.0574(17) Uani 1 1 d . . .
H19 H 0.6381 1.0503 0.2374 0.069 Uiso 1 1 calc R . .
C23 C 0.5585(5) 0.9951(6) 0.3980(4) 0.075(2) Uani 1 1 d . . .
H23 H 0.5135 0.9474 0.4237 0.091 Uiso 1 1 calc R . .
C20 C 0.6946(5) 1.1336(6) 0.3261(4) 0.072(2) Uani 1 1 d . . .
H20 H 0.7409 1.1809 0.3011 0.086 Uiso 1 1 calc R . .
C10 C 0.9100(5) 0.9081(5) 0.1103(4) 0.0613(18) Uani 1 1 d . . .
H10 H 0.8732 0.9472 0.0734 0.074 Uiso 1 1 calc R . .
C6 C 1.0238(5) 0.7567(5) 0.1489(4) 0.0556(17) Uani 1 1 d . . .
H6 H 1.0637 0.6929 0.1382 0.067 Uiso 1 1 calc R . .
C9 C 0.9049(5) 0.9434(5) 0.1812(4) 0.0667(19) Uani 1 1 d . . .
H9 H 0.8649 1.0071 0.1918 0.080 Uiso 1 1 calc R . .
C8 C 0.9576(6) 0.8868(6) 0.2375(4) 0.0627(19) Uani 1 1 d . . .
C7 C 1.0184(5) 0.7939(6) 0.2202(4) 0.064(2) Uani 1 1 d . . .
H7 H 1.0562 0.7557 0.2572 0.077 Uiso 1 1 calc R . .
C21 C 0.6886(5) 1.1414(5) 0.3998(4) 0.0658(19) Uani 1 1 d . . .
H21 H 0.7312 1.1933 0.4253 0.079 Uiso 1 1 calc R . .
C22 C 0.6209(6) 1.0739(7) 0.4360(4) 0.085(2) Uani 1 1 d . . .
H22 H 0.6158 1.0799 0.4865 0.102 Uiso 1 1 calc R . .
O2 O 0.9622(3) 0.8580(4) -0.0453(2) 0.0785(14) Uani 1 1 d . . .
C4 C 0.8688(5) 0.5782(5) 0.0303(3) 0.0683(19) Uani 1 1 d . . .
H4A H 0.8290 0.5913 0.0740 0.102 Uiso 1 1 calc R . .
H4B H 0.9414 0.5542 0.0433 0.102 Uiso 1 1 calc R . .
H4C H 0.8329 0.5213 0.0016 0.102 Uiso 1 1 calc R . .
C11 C 0.9532(6) 0.9274(6) 0.3157(3) 0.105(3) Uani 1 1 d . . .
H11A H 0.9873 0.9994 0.3197 0.157 Uiso 1 1 calc R . .
H11B H 0.9908 0.8753 0.3473 0.157 Uiso 1 1 calc R . .
H11C H 0.8786 0.9331 0.3297 0.157 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 C1 1.996(6) . ?
Au P 2.2726(16) . ?
P C12 1.816(6) . ?
P C18 1.818(6) . ?
P C24 1.827(6) . ?
S O2 1.426(4) . ?
S O1 1.441(4) . ?
S N 1.622(5) . ?
S C5 1.761(6) . ?
C25 C26 1.374(7) . ?
C25 C24 1.374(7) . ?
C24 C29 1.377(7) . ?
C26 C27 1.369(8) . ?
C28 C27 1.369(8) . ?
C28 C29 1.390(7) . ?
C1 C2 1.183(7) . ?
C2 C3 1.466(8) . ?
C3 N 1.485(6) . ?
N C4 1.468(7) . ?
C5 C6 1.378(7) . ?
C5 C10 1.378(7) . ?
C12 C17 1.383(7) . ?
C12 C13 1.389(7) . ?
C13 C14 1.371(8) . ?
C17 C16 1.378(8) . ?
C14 C15 1.371(8) . ?
C16 C15 1.368(8) . ?
C18 C23 1.360(7) . ?
C18 C19 1.375(7) . ?
C19 C20 1.381(8) . ?
C23 C22 1.388(8) . ?
C20 C21 1.354(8) . ?
C10 C9 1.365(8) . ?
C6 C7 1.381(8) . ?
C9 C8 1.379(8) . ?
C8 C7 1.379(8) . ?
C8 C11 1.512(8) . ?
C21 C22 1.345(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au P 176.49(17) . . ?
C12 P C18 105.0(3) . . ?
C12 P C24 106.1(3) . . ?
C18 P C24 104.6(3) . . ?
C12 P Au 116.94(19) . . ?
C18 P Au 111.9(2) . . ?
C24 P Au 111.34(19) . . ?
O2 S O1 120.1(3) . . ?
O2 S N 106.7(3) . . ?
O1 S N 105.9(3) . . ?
O2 S C5 108.5(3) . . ?
O1 S C5 106.8(3) . . ?
N S C5 108.5(2) . . ?
C26 C25 C24 119.4(6) . . ?
C25 C24 C29 120.1(5) . . ?
C25 C24 P 121.8(5) . . ?
C29 C24 P 118.1(5) . . ?
C27 C26 C25 121.5(6) . . ?
C27 C28 C29 120.4(6) . . ?
C28 C27 C26 119.1(6) . . ?
C24 C29 C28 119.6(5) . . ?
C2 C1 Au 174.9(6) . . ?
C1 C2 C3 179.7(8) . . ?
C2 C3 N 114.4(5) . . ?
C4 N C3 114.4(5) . . ?
C4 N S 117.9(4) . . ?
C3 N S 119.0(4) . . ?
C6 C5 C10 119.7(6) . . ?
C6 C5 S 119.3(5) . . ?
C10 C5 S 121.0(5) . . ?
C17 C12 C13 118.7(6) . . ?
C17 C12 P 122.6(5) . . ?
C13 C12 P 118.6(5) . . ?
C14 C13 C12 120.4(6) . . ?
C16 C17 C12 119.6(6) . . ?
C13 C14 C15 120.9(7) . . ?
C15 C16 C17 121.6(6) . . ?
C16 C15 C14 118.7(7) . . ?
C23 C18 C19 118.1(6) . . ?
C23 C18 P 123.8(5) . . ?
C19 C18 P 118.1(5) . . ?
C18 C19 C20 120.5(6) . . ?
C18 C23 C22 121.0(6) . . ?
C21 C20 C19 120.3(6) . . ?
C9 C10 C5 119.8(6) . . ?
C5 C6 C7 119.7(6) . . ?
C10 C9 C8 121.6(6) . . ?
C7 C8 C9 118.1(6) . . ?
C7 C8 C11 120.5(7) . . ?
C9 C8 C11 121.4(7) . . ?
C8 C7 C6 121.0(6) . . ?
C22 C21 C20 119.9(7) . . ?
C21 C22 C23 120.1(7) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.108
#===END
####################################################################### 
# 
# 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_aumb2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1045017'
_audit_update_record             
;
2015-01-22 deposited with the CCDC.
2015-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H29 Au N O2 P S'
_chemical_formula_weight         743.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   8.943(5)
_cell_length_b                   12.762(7)
_cell_length_c                   13.472(7)
_cell_angle_alpha                90.434(5)
_cell_angle_beta                 103.985(5)
_cell_angle_gamma                90.154(5)
_cell_volume                     1491.9(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             732
_exptl_absorpt_coefficient_mu    5.086
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.298
_exptl_absorpt_correction_T_max  0.373
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14559
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         27.03
_reflns_number_total             6424
_reflns_number_gt                4754
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of 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 > 2σ(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)+(0.0235P)²+1.0885P] 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         6424
_refine_ls_number_parameters     362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.0770
_refine_ls_wR_factor_gt          0.0653
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_restrained_S_all      0.973
_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 0.68567(3) 0.640021(18) 0.832776(19) 0.04222(8) Uani 1 1 d . . .
S S 0.86226(15) 0.21891(11) 0.73215(11) 0.0411(3) Uani 1 1 d . . .
P P 0.56485(16) 0.79444(11) 0.78619(12) 0.0394(3) Uani 1 1 d . . .
N N 0.9814(4) 0.2696(3) 0.8339(3) 0.0329(10) Uani 1 1 d . . .
O2 O 0.9310(4) 0.1281(3) 0.7015(3) 0.0577(11) Uani 1 1 d . . .
O1 O 0.7188(4) 0.2086(3) 0.7590(3) 0.0573(11) Uani 1 1 d . . .
C4 C 1.1358(5) 0.2978(4) 0.8313(4) 0.0323(11) Uani 1 1 d . . .
C1 C 0.7937(6) 0.5053(5) 0.8716(4) 0.0427(14) Uani 1 1 d . . .
C3 C 0.9157(6) 0.3172(4) 0.9141(4) 0.0419(13) Uani 1 1 d . . .
H3B H 0.8354 0.2711 0.9259 0.050 Uiso 1 1 calc R . .
H3A H 0.9958 0.3209 0.9770 0.050 Uiso 1 1 calc R . .
C23 C 0.5920(6) 0.8380(4) 0.6637(4) 0.0405(13) Uani 1 1 d . . .
C29 C 0.6355(6) 0.8986(4) 0.8763(4) 0.0404(13) Uani 1 1 d . . .
C5 C 1.2007(6) 0.3877(4) 0.8820(4) 0.0458(14) Uani 1 1 d . . .
H5 H 1.1417 0.4321 0.9121 0.055 Uiso 1 1 calc R . .
C10 C 0.8402(6) 0.3099(5) 0.6332(4) 0.0463(14) Uani 1 1 d . . .
C28 C 0.6752(7) 0.9255(5) 0.6527(4) 0.0492(15) Uani 1 1 d . . .
H28 H 0.7137 0.9690 0.7089 0.059 Uiso 1 1 calc R . .
C17 C 0.3573(6) 0.7871(4) 0.7705(4) 0.0423(13) Uani 1 1 d . . .
C2 C 0.8510(6) 0.4213(4) 0.8920(4) 0.0398(13) Uani 1 1 d . . .
C30 C 0.5681(7) 0.9960(5) 0.8721(5) 0.0499(15) Uani 1 1 d . . .
H30 H 0.4805 1.0100 0.8208 0.060 Uiso 1 1 calc R . .
C22 C 0.2966(7) 0.7119(5) 0.8206(5) 0.0525(15) Uani 1 1 d . . .
H22 H 0.3619 0.6641 0.8613 0.063 Uiso 1 1 calc R . .
C9 C 1.2251(6) 0.2347(5) 0.7865(4) 0.0456(14) Uani 1 1 d . . .
H9 H 1.1833 0.1734 0.7532 0.055 Uiso 1 1 calc R . .
C31 C 0.6280(7) 1.0724(5) 0.9423(5) 0.0546(16) Uani 1 1 d . . .
H31 H 0.5817 1.1380 0.9379 0.065 Uiso 1 1 calc R . .
C8 C 1.3753(6) 0.2607(5) 0.7902(5) 0.0553(17) Uani 1 1 d . . .
H8 H 1.4330 0.2183 0.7572 0.066 Uiso 1 1 calc R . .
C24 C 0.5369(8) 0.7746(5) 0.5793(5) 0.0641(18) Uani 1 1 d . . .
H24 H 0.4816 0.7143 0.5858 0.077 Uiso 1 1 calc R . .
C7 C 1.4407(7) 0.3483(6) 0.8416(5) 0.0599(18) Uani 1 1 d . . .
H7 H 1.5431 0.3651 0.8453 0.072 Uiso 1 1 calc R . .
C34 C 0.7632(7) 0.8794(5) 0.9547(5) 0.0590(17) Uani 1 1 d . . .
H34 H 0.8094 0.8138 0.9596 0.071 Uiso 1 1 calc R . .
C32 C 0.7557(8) 1.0526(5) 1.0190(5) 0.0587(17) Uani 1 1 d . . .
H32 H 0.7966 1.1049 1.0663 0.070 Uiso 1 1 calc R . .
C27 C 0.7026(8) 0.9498(5) 0.5591(5) 0.0635(18) Uani 1 1 d . . .
H27 H 0.7581 1.0099 0.5521 0.076 Uiso 1 1 calc R . .
C18 C 0.2590(7) 0.8591(5) 0.7123(5) 0.0610(18) Uani 1 1 d . . .
H18 H 0.2980 0.9115 0.6778 0.073 Uiso 1 1 calc R . .
C26 C 0.6483(8) 0.8858(6) 0.4768(5) 0.0647(18) Uani 1 1 d . . .
H26 H 0.6696 0.9009 0.4142 0.078 Uiso 1 1 calc R . .
C11 C 0.9086(8) 0.2933(6) 0.5534(5) 0.070(2) Uani 1 1 d . . .
H11 H 0.9722 0.2358 0.5530 0.084 Uiso 1 1 calc R . .
C21 C 0.1398(8) 0.7053(6) 0.8119(6) 0.068(2) Uani 1 1 d . . .
H21 H 0.0995 0.6525 0.8451 0.081 Uiso 1 1 calc R . .
C15 C 0.7478(8) 0.3940(5) 0.6332(5) 0.0662(19) Uani 1 1 d . . .
H15 H 0.7004 0.4044 0.6868 0.079 Uiso 1 1 calc R . .
C19 C 0.1029(8) 0.8528(6) 0.7057(6) 0.075(2) Uani 1 1 d . . .
H19 H 0.0373 0.9018 0.6672 0.090 Uiso 1 1 calc R . .
C33 C 0.8236(8) 0.9564(6) 1.0265(5) 0.072(2) Uani 1 1 d . . .
H33 H 0.9095 0.9426 1.0792 0.086 Uiso 1 1 calc R . .
C20 C 0.0440(8) 0.7775(7) 0.7538(6) 0.077(2) Uani 1 1 d . . .
H20 H -0.0617 0.7740 0.7478 0.092 Uiso 1 1 calc R . .
C6 C 1.3531(7) 0.4112(5) 0.8879(5) 0.0583(17) Uani 1 1 d . . .
H6 H 1.3972 0.4707 0.9237 0.070 Uiso 1 1 calc R . .
C25 C 0.5626(8) 0.7994(6) 0.4863(5) 0.076(2) Uani 1 1 d . . .
H25 H 0.5218 0.7574 0.4295 0.091 Uiso 1 1 calc R . .
C12 C 0.8809(10) 0.3638(8) 0.4738(6) 0.089(3) Uani 1 1 d . . .
H12 H 0.9271 0.3527 0.4197 0.106 Uiso 1 1 calc R . .
C13 C 0.7898(11) 0.4477(7) 0.4713(6) 0.082(3) Uani 1 1 d . . .
C14 C 0.7239(10) 0.4646(6) 0.5529(6) 0.085(2) Uani 1 1 d . . .
H14 H 0.6634 0.5235 0.5540 0.102 Uiso 1 1 calc R . .
C16 C 0.7552(13) 0.5224(8) 0.3815(6) 0.140(5) Uani 1 1 d . . .
H16A H 0.8327 0.5155 0.3435 0.210 Uiso 1 1 calc R . .
H16B H 0.7549 0.5930 0.4064 0.210 Uiso 1 1 calc R . .
H16C H 0.6560 0.5058 0.3379 0.210 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 C1 1.985(6) . ?
Au P 2.2687(17) . ?
S O2 1.418(4) . ?
S O1 1.421(4) . ?
S N 1.646(4) . ?
S C10 1.750(6) . ?
P C29 1.799(6) . ?
P C23 1.816(6) . ?
P C17 1.819(5) . ?
N C4 1.435(6) . ?
N C3 1.477(6) . ?
C4 C9 1.371(7) . ?
C4 C5 1.382(7) . ?
C1 C2 1.194(7) . ?
C3 C2 1.455(7) . ?
C3 H3B 0.9700 . ?
C3 H3A 0.9700 . ?
C23 C28 1.369(7) . ?
C23 C24 1.379(8) . ?
C29 C34 1.379(7) . ?
C29 C30 1.379(7) . ?
C5 C6 1.379(8) . ?
C5 H5 0.9300 . ?
C10 C15 1.356(9) . ?
C10 C11 1.375(8) . ?
C28 C27 1.379(8) . ?
C28 H28 0.9300 . ?
C17 C22 1.362(7) . ?
C17 C18 1.384(7) . ?
C30 C31 1.368(8) . ?
C30 H30 0.9300 . ?
C22 C21 1.381(8) . ?
C22 H22 0.9300 . ?
C9 C8 1.372(7) . ?
C9 H9 0.9300 . ?
C31 C32 1.368(8) . ?
C31 H31 0.9300 . ?
C8 C7 1.364(9) . ?
C8 H8 0.9300 . ?
C24 C25 1.367(9) . ?
C24 H24 0.9300 . ?
C7 C6 1.370(9) . ?
C7 H7 0.9300 . ?
C34 C33 1.386(9) . ?
C34 H34 0.9300 . ?
C32 C33 1.364(9) . ?
C32 H32 0.9300 . ?
C27 C26 1.362(9) . ?
C27 H27 0.9300 . ?
C18 C19 1.379(8) . ?
C18 H18 0.9300 . ?
C26 C25 1.365(9) . ?
C26 H26 0.9300 . ?
C11 C12 1.382(10) . ?
C11 H11 0.9300 . ?
C21 C20 1.374(10) . ?
C21 H21 0.9300 . ?
C15 C14 1.390(9) . ?
C15 H15 0.9300 . ?
C19 C20 1.339(10) . ?
C19 H19 0.9300 . ?
C33 H33 0.9300 . ?
C20 H20 0.9300 . ?
C6 H6 0.9300 . ?
C25 H25 0.9300 . ?
C12 C13 1.343(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.382(11) . ?
C13 C16 1.519(10) . ?
C14 H14 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au P 178.91(16) . . ?
O2 S O1 118.7(3) . . ?
O2 S N 108.5(2) . . ?
O1 S N 105.5(2) . . ?
O2 S C10 107.6(3) . . ?
O1 S C10 108.2(3) . . ?
N S C10 107.9(2) . . ?
C29 P C23 106.3(3) . . ?
C29 P C17 107.2(2) . . ?
C23 P C17 105.4(2) . . ?
C29 P Au 112.70(19) . . ?
C23 P Au 111.38(18) . . ?
C17 P Au 113.25(19) . . ?
C4 N C3 118.2(4) . . ?
C4 N S 120.6(3) . . ?
C3 N S 118.2(3) . . ?
C9 C4 C5 118.8(5) . . ?
C9 C4 N 122.1(5) . . ?
C5 C4 N 119.0(5) . . ?
C2 C1 Au 176.2(5) . . ?
C2 C3 N 115.6(4) . . ?
C2 C3 H3B 108.4 . . ?
N C3 H3B 108.4 . . ?
C2 C3 H3A 108.4 . . ?
N C3 H3A 108.4 . . ?
H3B C3 H3A 107.4 . . ?
C28 C23 C24 118.5(5) . . ?
C28 C23 P 123.3(4) . . ?
C24 C23 P 117.9(4) . . ?
C34 C29 C30 118.1(6) . . ?
C34 C29 P 118.2(4) . . ?
C30 C29 P 123.7(4) . . ?
C6 C5 C4 119.7(6) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C15 C10 C11 120.4(6) . . ?
C15 C10 S 119.2(5) . . ?
C11 C10 S 120.4(5) . . ?
C23 C28 C27 120.6(6) . . ?
C23 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C22 C17 C18 118.7(5) . . ?
C22 C17 P 119.6(4) . . ?
C18 C17 P 121.6(4) . . ?
C1 C2 C3 177.7(6) . . ?
C31 C30 C29 121.1(6) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C17 C22 C21 121.1(6) . . ?
C17 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C4 C9 C8 120.9(6) . . ?
C4 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C30 C31 C32 120.1(6) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C7 C8 C9 120.6(6) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C25 C24 C23 120.8(6) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C6 C7 C8 119.0(6) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C29 C34 C33 121.0(6) . . ?
C29 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C33 C32 C31 120.3(6) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C26 C27 C28 120.0(6) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C17 C18 C19 119.5(6) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C27 C26 C25 120.0(6) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C10 C11 C12 118.5(8) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C20 C21 C22 119.3(6) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C10 C15 C14 119.8(7) . . ?
C10 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C20 C19 C18 121.3(7) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C32 C33 C34 119.4(6) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C19 C20 C21 119.9(6) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C7 C6 C5 121.0(6) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C24 C25 C26 120.0(6) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C13 C12 C11 122.6(8) . . ?
C13 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
C12 C13 C14 118.3(7) . . ?
C12 C13 C16 122.1(9) . . ?
C14 C13 C16 119.5(9) . . ?
C13 C14 C15 120.3(8) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        27.03
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.838
_refine_diff_density_min         -1.252
_refine_diff_density_rms         0.128
#===END
