# 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_7476
_database_code_depnum_ccdc_archive 'CCDC 1409233'
_audit_update_record             
;
2015-06-26 deposited with the CCDC.
2015-08-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H14 N P S2'
_chemical_formula_weight         303.36

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   5.8353(4)
_cell_length_b                   10.1489(6)
_cell_length_c                   24.6603(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1460.43(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    3649
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      26.46

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             632
_exptl_absorpt_coefficient_mu    0.459
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.7395
_exptl_absorpt_correction_T_max  0.9386
_exptl_absorpt_process_details   'Sadabs,(Sheldrick 2001)'

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15109
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         27.48
_reflns_number_total             3349
_reflns_number_gt                3210
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 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)+(0.0506P)²+0.4174P] where P=(Fo²+2Fc²)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(9)
_refine_ls_number_reflns         3349
_refine_ls_number_parameters     172
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.0986
_refine_ls_wR_factor_gt          0.0973
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.122
_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
P1 P 0.81978(10) 0.32134(6) 0.13854(2) 0.03028(14) Uani 1 1 d . . .
S1 S 0.66049(15) 0.27019(7) 0.30500(2) 0.04833(19) Uani 1 1 d . . .
S2 S 0.97736(13) 0.12733(7) 0.23139(3) 0.04576(18) Uani 1 1 d . . .
N1 N 0.6969(3) 0.32508(19) 0.20369(7) 0.0307(4) Uani 1 1 d . . .
C1 C 0.7818(4) 0.2441(2) 0.24149(9) 0.0323(5) Uani 1 1 d . . .
C2 C 0.5242(5) 0.4207(3) 0.22269(10) 0.0413(6) Uani 1 1 d . . .
H2A H 0.3924 0.4210 0.1981 0.050 Uiso 1 1 calc R . .
H2C H 0.5901 0.5095 0.2233 0.050 Uiso 1 1 calc R . .
C3 C 0.4490(6) 0.3815(3) 0.27888(11) 0.0551(8) Uani 1 1 d . . .
H3A H 0.2988 0.3384 0.2775 0.066 Uiso 1 1 calc R . .
H3B H 0.4372 0.4594 0.3022 0.066 Uiso 1 1 calc R . .
C1A C 0.7237(4) 0.4816(2) 0.11263(9) 0.0313(5) Uani 1 1 d . . .
C2A C 0.8776(5) 0.5845(3) 0.11814(10) 0.0425(6) Uani 1 1 d . . .
H2A1 H 1.0172 0.5705 0.1363 0.051 Uiso 1 1 calc R . .
C3A C 0.8280(6) 0.7084(3) 0.09713(12) 0.0546(7) Uani 1 1 d . . .
H3A1 H 0.9319 0.7782 0.1018 0.066 Uiso 1 1 calc R . .
C4A C 0.6267(6) 0.7284(3) 0.06947(11) 0.0518(7) Uani 1 1 d . . .
H4A H 0.5945 0.8116 0.0545 0.062 Uiso 1 1 calc R . .
C5A C 0.4721(5) 0.6270(3) 0.06356(10) 0.0466(6) Uani 1 1 d . . .
H5A H 0.3342 0.6413 0.0448 0.056 Uiso 1 1 calc R . .
C6A C 0.5186(5) 0.5041(2) 0.08513(9) 0.0383(5) Uani 1 1 d . . .
H6A H 0.4115 0.4355 0.0813 0.046 Uiso 1 1 calc R . .
C1B C 0.6242(4) 0.2091(2) 0.10367(9) 0.0308(5) Uani 1 1 d . . .
C2B C 0.6868(5) 0.1692(2) 0.05144(9) 0.0400(5) Uani 1 1 d . . .
H2B H 0.8264 0.1978 0.0365 0.048 Uiso 1 1 calc R . .
C3B C 0.5443(5) 0.0881(3) 0.02177(10) 0.0458(6) Uani 1 1 d . . .
H3B1 H 0.5860 0.0633 -0.0136 0.055 Uiso 1 1 calc R . .
C4B C 0.3411(6) 0.0429(2) 0.04357(11) 0.0476(7) Uani 1 1 d . . .
H4B H 0.2443 -0.0119 0.0231 0.057 Uiso 1 1 calc R . .
C5B C 0.2808(5) 0.0789(3) 0.09570(11) 0.0444(6) Uani 1 1 d . . .
H5B H 0.1443 0.0469 0.1111 0.053 Uiso 1 1 calc R . .
C6B C 0.4211(4) 0.1621(3) 0.12532(10) 0.0388(5) Uani 1 1 d . . .
H6B H 0.3779 0.1869 0.1606 0.047 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
P1 N1 1.7598(19) . ?
P1 C1B 1.827(2) . ?
P1 C1A 1.835(2) . ?
S1 C1 1.739(2) . ?
S1 C3 1.793(3) . ?
S2 C1 1.664(2) . ?
N1 C1 1.338(3) . ?
N1 C2 1.475(3) . ?
C2 C3 1.507(3) . ?
C1A C2A 1.385(3) . ?
C1A C6A 1.394(3) . ?
C2A C3A 1.390(4) . ?
C3A C4A 1.373(5) . ?
C4A C5A 1.377(4) . ?
C5A C6A 1.383(3) . ?
C1B C6B 1.385(3) . ?
C1B C2B 1.399(3) . ?
C2B C3B 1.381(4) . ?
C3B C4B 1.380(4) . ?
C4B C5B 1.382(4) . ?
C5B C6B 1.384(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 P1 C1B 100.87(10) . . ?
N1 P1 C1A 100.03(9) . . ?
C1B P1 C1A 101.40(10) . . ?
C1 S1 C3 93.01(12) . . ?
C1 N1 C2 115.83(18) . . ?
C1 N1 P1 118.17(16) . . ?
C2 N1 P1 125.62(15) . . ?
N1 C1 S2 125.96(17) . . ?
N1 C1 S1 112.53(17) . . ?
S2 C1 S1 121.50(13) . . ?
N1 C2 C3 108.5(2) . . ?
C2 C3 S1 107.23(19) . . ?
C2A C1A C6A 118.8(2) . . ?
C2A C1A P1 115.86(19) . . ?
C6A C1A P1 125.23(18) . . ?
C1A C2A C3A 120.7(3) . . ?
C4A C3A C2A 119.8(3) . . ?
C3A C4A C5A 120.2(3) . . ?
C4A C5A C6A 120.4(3) . . ?
C5A C6A C1A 120.2(3) . . ?
C6B C1B C2B 118.6(2) . . ?
C6B C1B P1 124.61(17) . . ?
C2B C1B P1 116.78(19) . . ?
C3B C2B C1B 120.2(3) . . ?
C4B C3B C2B 120.6(2) . . ?
C3B C4B C5B 119.6(3) . . ?
C4B C5B C6B 120.1(3) . . ?
C5B C6B C1B 120.8(2) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.062
####################################################################### 
# 
# 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_7167
_database_code_depnum_ccdc_archive 'CCDC 1409234'
_audit_update_record             
;
2015-06-26 deposited with the CCDC.
2015-08-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C82 H80 Au2 F6 In2 O22 P6 S4'
_chemical_formula_weight         2469.09

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'
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'
In In -0.7276 1.3100 '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)/n
_symmetry_space_group_name_Hall  '-P 2yn'



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

_cell_length_a                   13.0061(6)
_cell_length_b                   26.0157(12)
_cell_length_c                   14.5344(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.4340(10)
_cell_angle_gamma                90.00
_cell_volume                     4916.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2424
_exptl_absorpt_coefficient_mu    3.696
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.4466
_exptl_absorpt_correction_T_max  0.7088
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28276
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8660
_reflns_number_gt                7979
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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 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)+(0.0451P)²+53.7967P] where P=(Fo²+2Fc²)/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         8660
_refine_ls_number_parameters     564
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1462
_refine_ls_wR_factor_gt          0.1442
_refine_ls_goodness_of_fit_ref   1.217
_refine_ls_restrained_S_all      1.228
_refine_ls_shift/su_max          0.092
_refine_ls_shift/su_mean         0.004

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 0.50550(3) 0.624446(13) 0.46872(2) 0.03368(13) Uani 1 1 d . . .
In1 In 0.40097(4) 0.48714(2) 0.33369(4) 0.02360(15) Uani 1 1 d . . .
P1 P 0.43054(18) 0.61626(8) 0.32444(16) 0.0309(5) Uani 1 1 d . . .
P2 P 0.58373(18) 0.63781(8) 0.61070(16) 0.0299(5) Uani 1 1 d . . .
P3 P 0.64621(16) 0.48795(9) 0.42845(15) 0.0277(5) Uani 1 1 d . . .
S1 S 0.1657(2) 0.45956(13) 0.2570(3) 0.0694(9) Uani 1 1 d . . .
O1 O 0.4106(5) 0.5622(2) 0.2871(4) 0.0402(15) Uani 1 1 d . . .
O2 O 0.5591(4) 0.4765(2) 0.3606(4) 0.0348(14) Uani 1 1 d . . .
O3 O 0.6307(5) 0.5914(2) 0.6616(4) 0.0351(14) Uani 1 1 d . . .
O4 O 0.6201(5) 0.4953(2) 0.5280(4) 0.0340(14) Uani 1 1 d . . .
O5 O 0.4206(6) 0.4706(3) 0.1862(4) 0.0438(16) Uani 1 1 d D . .
H5Q H 0.3727 0.4838 0.1558 0.066 Uiso 1 1 calc RD . .
H5P H 0.459(4) 0.496(2) 0.181(7) 0.066 Uiso 1 1 d D . .
O6 O 0.2345(5) 0.4957(3) 0.3103(5) 0.0466(17) Uani 1 1 d . . .
C1 C 0.0863(14) 0.4991(7) 0.1886(12) 0.102(6) Uani 1 1 d U . .
H1A H 0.1265 0.5266 0.1608 0.123 Uiso 1 1 calc R . .
H1B H 0.0526 0.4791 0.1393 0.123 Uiso 1 1 calc R . .
C2 C 0.009(2) 0.5207(12) 0.251(2) 0.178(11) Uani 1 1 d U . .
H2A H 0.0290 0.5560 0.2669 0.213 Uiso 1 1 calc R . .
H2B H -0.0576 0.5222 0.2179 0.213 Uiso 1 1 calc R . .
C3 C -0.0014(17) 0.4926(10) 0.3309(18) 0.137(8) Uani 1 1 d U . .
H3A H -0.0737 0.4831 0.3381 0.165 Uiso 1 1 calc R . .
H3B H 0.0204 0.5134 0.3841 0.165 Uiso 1 1 calc R . .
C4 C 0.0635(13) 0.4450(8) 0.3263(13) 0.107(6) Uani 1 1 d U . .
H4A H 0.0234 0.4164 0.3000 0.129 Uiso 1 1 calc R . .
H4B H 0.0884 0.4351 0.3880 0.129 Uiso 1 1 calc R . .
C1A C 0.5080(7) 0.6486(4) 0.2386(6) 0.035(2) Uani 1 1 d . . .
C2A C 0.5518(8) 0.6962(4) 0.2583(8) 0.046(2) Uani 1 1 d . . .
H2A1 H 0.5442 0.7109 0.3168 0.056 Uiso 1 1 calc R . .
C3A C 0.6050(9) 0.7212(5) 0.1941(10) 0.060(3) Uani 1 1 d . . .
H3A1 H 0.6314 0.7540 0.2079 0.072 Uiso 1 1 calc R . .
C4A C 0.6214(10) 0.7009(6) 0.1112(11) 0.072(4) Uani 1 1 d . . .
H4A1 H 0.6605 0.7188 0.0680 0.086 Uiso 1 1 calc R . .
C5A C 0.5797(10) 0.6527(6) 0.0898(9) 0.065(3) Uani 1 1 d . . .
H5A H 0.5901 0.6379 0.0317 0.078 Uiso 1 1 calc R . .
C6A C 0.5233(9) 0.6269(4) 0.1543(8) 0.050(3) Uani 1 1 d . . .
H6A H 0.4952 0.5944 0.1403 0.061 Uiso 1 1 calc R . .
C1B C 0.3100(7) 0.6516(4) 0.3154(7) 0.041(2) Uani 1 1 d . . .
C2B C 0.2970(11) 0.6968(5) 0.3585(10) 0.071(4) Uani 1 1 d . . .
H2B1 H 0.3502 0.7097 0.3970 0.085 Uiso 1 1 calc R . .
C3B C 0.2077(13) 0.7245(7) 0.3474(14) 0.098(6) Uani 1 1 d . . .
H3B1 H 0.1996 0.7557 0.3791 0.117 Uiso 1 1 calc R . .
C4B C 0.1334(13) 0.7075(8) 0.2923(16) 0.102(6) Uani 1 1 d . . .
H4B1 H 0.0718 0.7262 0.2858 0.123 Uiso 1 1 calc R . .
C5B C 0.1459(13) 0.6624(10) 0.2443(14) 0.114(7) Uani 1 1 d . . .
H5B H 0.0946 0.6510 0.2024 0.137 Uiso 1 1 calc R . .
C6B C 0.2338(10) 0.6345(6) 0.2582(11) 0.079(4) Uani 1 1 d . . .
H6B H 0.2415 0.6029 0.2276 0.095 Uiso 1 1 calc R . .
C1C C 0.6873(7) 0.6843(3) 0.6016(6) 0.034(2) Uani 1 1 d . . .
C2C C 0.7728(8) 0.6813(4) 0.6593(8) 0.046(2) Uani 1 1 d . . .
H2C H 0.7793 0.6539 0.7012 0.055 Uiso 1 1 calc R . .
C3C C 0.8491(9) 0.7182(5) 0.6561(9) 0.058(3) Uani 1 1 d . . .
H3C H 0.9068 0.7159 0.6961 0.070 Uiso 1 1 calc R . .
C4C C 0.8407(9) 0.7576(5) 0.5955(9) 0.059(3) Uani 1 1 d . . .
H4C H 0.8935 0.7822 0.5921 0.071 Uiso 1 1 calc R . .
C5C C 0.7539(10) 0.7616(5) 0.5383(9) 0.060(3) Uani 1 1 d . . .
H5C H 0.7464 0.7899 0.4986 0.073 Uiso 1 1 calc R . .
C6C C 0.6792(8) 0.7245(4) 0.5395(7) 0.047(2) Uani 1 1 d . . .
H6C H 0.6225 0.7264 0.4982 0.056 Uiso 1 1 calc R . .
C1D C 0.4974(7) 0.6705(3) 0.6886(7) 0.036(2) Uani 1 1 d . . .
C2D C 0.4970(10) 0.6598(5) 0.7794(8) 0.058(3) Uani 1 1 d . . .
H2D H 0.5402 0.6339 0.8034 0.070 Uiso 1 1 calc R . .
C3D C 0.4327(12) 0.6871(5) 0.8385(9) 0.073(4) Uani 1 1 d . . .
H3D H 0.4331 0.6802 0.9020 0.088 Uiso 1 1 calc R . .
C4D C 0.3690(10) 0.7243(5) 0.8007(10) 0.065(4) Uani 1 1 d . . .
H4D H 0.3239 0.7424 0.8385 0.078 Uiso 1 1 calc R . .
C5D C 0.3708(9) 0.7347(5) 0.7114(9) 0.060(3) Uani 1 1 d . . .
H5D H 0.3290 0.7613 0.6876 0.072 Uiso 1 1 calc R . .
C6D C 0.4317(9) 0.7080(4) 0.6532(8) 0.051(3) Uani 1 1 d . . .
H6D H 0.4291 0.7149 0.5897 0.061 Uiso 1 1 calc R . .
C1E C 0.7131(7) 0.5444(3) 0.3900(6) 0.034(2) Uani 1 1 d . . .
C2E C 0.7114(8) 0.5572(5) 0.2971(8) 0.053(3) Uani 1 1 d . . .
H2E H 0.6728 0.5373 0.2547 0.064 Uiso 1 1 calc R . .
C3E C 0.7653(10) 0.5984(6) 0.2675(9) 0.070(4) Uani 1 1 d . . .
H3E H 0.7644 0.6067 0.2045 0.084 Uiso 1 1 calc R . .
C4E C 0.8225(10) 0.6288(5) 0.3299(11) 0.070(4) Uani 1 1 d . . .
H4E H 0.8603 0.6571 0.3093 0.084 Uiso 1 1 calc R . .
C5E C 0.8222(11) 0.6164(5) 0.4209(10) 0.069(4) Uani 1 1 d . . .
H5E H 0.8590 0.6368 0.4638 0.083 Uiso 1 1 calc R . .
C6E C 0.7687(9) 0.5744(5) 0.4506(8) 0.055(3) Uani 1 1 d . . .
H6E H 0.7701 0.5661 0.5136 0.066 Uiso 1 1 calc R . .
C1G C 0.7350(7) 0.4351(3) 0.4222(6) 0.0318(19) Uani 1 1 d . . .
C2G C 0.7965(9) 0.4215(4) 0.4979(7) 0.050(3) Uani 1 1 d . . .
H2G H 0.7896 0.4393 0.5537 0.059 Uiso 1 1 calc R . .
C3G C 0.8667(10) 0.3827(5) 0.4925(9) 0.061(3) Uani 1 1 d . . .
H3G H 0.9071 0.3740 0.5447 0.073 Uiso 1 1 calc R . .
C4G C 0.8790(10) 0.3565(5) 0.4118(9) 0.060(3) Uani 1 1 d . . .
H4G H 0.9283 0.3302 0.4085 0.072 Uiso 1 1 calc R . .
C5G C 0.8187(10) 0.3689(4) 0.3351(9) 0.056(3) Uani 1 1 d . . .
H5G H 0.8273 0.3512 0.2795 0.068 Uiso 1 1 calc R . .
C6G C 0.7448(8) 0.4078(4) 0.3407(7) 0.044(2) Uani 1 1 d . . .
H6G H 0.7020 0.4155 0.2894 0.053 Uiso 1 1 calc R . .
S1S S 0.3301(5) 0.5248(2) 0.9551(4) 0.0594(18) Uani 0.496(6) 1 d PD A 1
O1S O 0.3773(17) 0.5357(9) 1.0356(11) 0.109(8) Uiso 0.496(6) 1 d PD A 1
O2S O 0.2968(13) 0.4769(5) 0.9491(13) 0.081(6) Uiso 0.496(6) 1 d PD A 1
O3S O 0.3849(14) 0.5394(7) 0.8811(11) 0.093(7) Uiso 0.496(6) 1 d PD A 1
C1S C 0.2190(13) 0.5658(7) 0.9441(15) 0.135(16) Uiso 0.496(6) 1 d PD A 1
F1 F 0.1741(16) 0.5583(9) 0.8676(14) 0.156(10) Uiso 0.496(6) 1 d PD A 1
F2 F 0.2472(19) 0.6107(6) 0.9476(19) 0.176(12) Uiso 0.496(6) 1 d PD A 1
F3 F 0.1579(17) 0.5558(11) 1.0059(18) 0.223(16) Uiso 0.496(6) 1 d PD A 1
O3W O 0.911(3) 0.6331(13) 0.865(2) 0.128(10) Uiso 0.496(6) 1 d P A 1
S2S S 0.9675(9) 0.6611(4) 0.9041(5) 0.114(4) Uani 0.504(6) 1 d PD A 2
O4S O 0.8627(17) 0.6622(17) 0.877(2) 0.24(2) Uiso 0.504(6) 1 d PD A 2
O5S O 1.002(3) 0.7090(8) 0.907(2) 0.185(15) Uiso 0.504(6) 1 d PD A 2
O6S O 1.018(3) 0.6305(13) 0.848(2) 0.36(4) Uiso 0.504(6) 1 d PD A 2
C2S C 0.9656(18) 0.6358(8) 1.0164(12) 0.116(13) Uiso 0.504(6) 1 d PD A 2
F4 F 1.0531(17) 0.6370(12) 1.0528(16) 0.206(14) Uiso 0.504(6) 1 d PD A 2
F5 F 0.9305(19) 0.5913(7) 1.0170(15) 0.154(10) Uiso 0.504(6) 1 d PD A 2
F6 F 0.906(2) 0.6617(10) 1.0641(15) 0.209(14) Uiso 0.504(6) 1 d PD A 2
O2W O 0.317(2) 0.5288(10) 1.0517(17) 0.105(8) Uiso 0.504(6) 1 d P A 2
O1W O 0.7032(17) 0.5981(7) 0.9101(11) 0.179(8) Uani 1 1 d . . .


_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 2.300(2) . ?
Au1 P2 2.304(2) . ?
In1 O1 2.073(6) . ?
In1 O4 2.086(6) 3_666 ?
In1 O3 2.086(6) 3_666 ?
In1 O2 2.103(6) . ?
In1 O6 2.195(7) . ?
In1 O5 2.207(7) . ?
P1 O1 1.526(7) . ?
P1 C1B 1.820(10) . ?
P1 C1A 1.828(10) . ?
P2 O3 1.535(6) . ?
P2 C1C 1.818(9) . ?
P2 C1D 1.825(10) . ?
P3 O4 1.507(6) . ?
P3 O2 1.512(6) . ?
P3 C1G 1.798(9) . ?
P3 C1E 1.802(9) . ?
S1 O6 1.501(7) . ?
S1 C4 1.730(17) . ?
S1 C1 1.749(16) . ?
O3 In1 2.086(6) 3_666 ?
O4 In1 2.086(6) 3_666 ?
C1 C2 1.48(3) . ?
C2 C3 1.39(3) . ?
C3 C4 1.50(3) . ?
C1A C6A 1.368(15) . ?
C1A C2A 1.389(14) . ?
C2A C3A 1.344(15) . ?
C3A C4A 1.337(19) . ?
C4A C5A 1.40(2) . ?
C5A C6A 1.379(17) . ?
C1B C2B 1.344(17) . ?
C1B C6B 1.353(16) . ?
C2B C3B 1.374(19) . ?
C3B C4B 1.31(3) . ?
C4B C5B 1.38(3) . ?
C5B C6B 1.37(2) . ?
C1C C2C 1.378(13) . ?
C1C C6C 1.384(14) . ?
C2C C3C 1.382(15) . ?
C3C C4C 1.355(18) . ?
C4C C5C 1.389(18) . ?
C5C C6C 1.370(15) . ?
C1D C2D 1.349(15) . ?
C1D C6D 1.387(14) . ?
C2D C3D 1.407(17) . ?
C3D C4D 1.378(19) . ?
C4D C5D 1.327(18) . ?
C5D C6D 1.364(16) . ?
C1E C6E 1.371(14) . ?
C1E C2E 1.391(14) . ?
C2E C3E 1.357(16) . ?
C3E C4E 1.40(2) . ?
C4E C5E 1.36(2) . ?
C5E C6E 1.369(16) . ?
C1G C6G 1.390(13) . ?
C1G C2G 1.391(13) . ?
C2G C3G 1.364(15) . ?
C3G C4G 1.371(17) . ?
C4G C5G 1.385(17) . ?
C5G C6G 1.401(15) . ?
S1S O2S 1.323(12) . ?
S1S O1S 1.337(13) . ?
S1S O3S 1.359(13) . ?
S1S C1S 1.799(13) . ?
C1S F2 1.226(17) . ?
C1S F3 1.242(17) . ?
C1S F1 1.258(17) . ?
S2S O6S 1.319(16) . ?
S2S O5S 1.325(16) . ?
S2S O4S 1.409(17) . ?
S2S C2S 1.761(15) . ?
C2S F5 1.245(17) . ?
C2S F4 1.243(17) . ?
C2S F6 1.247(17) . ?

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 P2 176.38(8) . . ?
O1 In1 O4 96.8(3) . 3_666 ?
O1 In1 O3 161.4(2) . 3_666 ?
O4 In1 O3 98.8(2) 3_666 3_666 ?
O1 In1 O2 96.8(3) . . ?
O4 In1 O2 90.0(2) 3_666 . ?
O3 In1 O2 93.4(2) 3_666 . ?
O1 In1 O6 85.5(3) . . ?
O4 In1 O6 88.5(3) 3_666 . ?
O3 In1 O6 84.8(3) 3_666 . ?
O2 In1 O6 177.5(3) . . ?
O1 In1 O5 81.8(3) . . ?
O4 In1 O5 178.3(3) 3_666 . ?
O3 In1 O5 82.4(3) 3_666 . ?
O2 In1 O5 91.1(3) . . ?
O6 In1 O5 90.4(3) . . ?
O1 P1 C1B 107.6(4) . . ?
O1 P1 C1A 105.8(4) . . ?
C1B P1 C1A 101.9(4) . . ?
O1 P1 Au1 118.3(3) . . ?
C1B P1 Au1 111.3(4) . . ?
C1A P1 Au1 110.5(3) . . ?
O3 P2 C1C 105.7(4) . . ?
O3 P2 C1D 108.1(4) . . ?
C1C P2 C1D 101.8(4) . . ?
O3 P2 Au1 118.3(3) . . ?
C1C P2 Au1 110.3(3) . . ?
C1D P2 Au1 111.2(3) . . ?
O4 P3 O2 117.9(4) . . ?
O4 P3 C1G 107.8(4) . . ?
O2 P3 C1G 106.7(4) . . ?
O4 P3 C1E 108.5(4) . . ?
O2 P3 C1E 108.5(4) . . ?
C1G P3 C1E 106.9(4) . . ?
O6 S1 C4 107.1(7) . . ?
O6 S1 C1 105.1(7) . . ?
C4 S1 C1 90.5(9) . . ?
P1 O1 In1 139.7(4) . . ?
P3 O2 In1 144.0(4) . . ?
P2 O3 In1 135.2(4) . 3_666 ?
P3 O4 In1 172.4(4) . 3_666 ?
S1 O6 In1 126.1(4) . . ?
C2 C1 S1 106.1(15) . . ?
C3 C2 C1 113(2) . . ?
C2 C3 C4 109.3(18) . . ?
C3 C4 S1 106.6(14) . . ?
C6A C1A C2A 118.9(10) . . ?
C6A C1A P1 121.1(8) . . ?
C2A C1A P1 120.0(8) . . ?
C3A C2A C1A 120.3(11) . . ?
C4A C3A C2A 122.0(12) . . ?
C3A C4A C5A 119.0(12) . . ?
C6A C5A C4A 119.7(12) . . ?
C1A C6A C5A 120.0(11) . . ?
C2B C1B C6B 118.4(11) . . ?
C2B C1B P1 121.8(9) . . ?
C6B C1B P1 119.6(10) . . ?
C1B C2B C3B 121.3(16) . . ?
C4B C3B C2B 120.1(18) . . ?
C3B C4B C5B 120.1(16) . . ?
C6B C5B C4B 119.1(18) . . ?
C1B C6B C5B 120.9(17) . . ?
C2C C1C C6C 119.2(9) . . ?
C2C C1C P2 120.4(8) . . ?
C6C C1C P2 120.3(7) . . ?
C1C C2C C3C 120.6(11) . . ?
C4C C3C C2C 120.1(11) . . ?
C3C C4C C5C 119.7(10) . . ?
C6C C5C C4C 120.4(12) . . ?
C5C C6C C1C 119.8(11) . . ?
C2D C1D C6D 119.4(10) . . ?
C2D C1D P2 121.9(8) . . ?
C6D C1D P2 118.7(8) . . ?
C1D C2D C3D 120.7(11) . . ?
C4D C3D C2D 118.2(12) . . ?
C5D C4D C3D 120.5(11) . . ?
C4D C5D C6D 121.9(12) . . ?
C5D C6D C1D 119.4(11) . . ?
C6E C1E C2E 118.8(10) . . ?
C6E C1E P3 121.1(8) . . ?
C2E C1E P3 120.0(8) . . ?
C3E C2E C1E 120.1(12) . . ?
C2E C3E C4E 120.7(12) . . ?
C5E C4E C3E 118.7(11) . . ?
C4E C5E C6E 120.6(13) . . ?
C5E C6E C1E 121.1(12) . . ?
C6G C1G C2G 118.8(9) . . ?
C6G C1G P3 120.4(7) . . ?
C2G C1G P3 120.8(7) . . ?
C3G C2G C1G 121.1(10) . . ?
C2G C3G C4G 120.7(11) . . ?
C3G C4G C5G 119.8(10) . . ?
C4G C5G C6G 119.9(10) . . ?
C1G C6G C5G 119.8(10) . . ?
O2S S1S O1S 113.5(12) . . ?
O2S S1S O3S 112.8(11) . . ?
O1S S1S O3S 113.3(12) . . ?
O2S S1S C1S 107.0(10) . . ?
O1S S1S C1S 107.6(11) . . ?
O3S S1S C1S 101.5(9) . . ?
F2 C1S F3 111.5(18) . . ?
F2 C1S F1 108.4(17) . . ?
F3 C1S F1 108.4(17) . . ?
F2 C1S S1S 108.8(14) . . ?
F3 C1S S1S 109.9(15) . . ?
F1 C1S S1S 109.9(14) . . ?
O6S S2S O5S 114.4(17) . . ?
O6S S2S O4S 109.4(16) . . ?
O5S S2S O4S 108.3(16) . . ?
O6S S2S C2S 111.3(15) . . ?
O5S S2S C2S 109.7(13) . . ?
O4S S2S C2S 103.1(13) . . ?
F5 C2S F4 110.5(18) . . ?
F5 C2S F6 105.4(17) . . ?
F4 C2S F6 109.0(18) . . ?
F5 C2S S2S 111.6(15) . . ?
F4 C2S S2S 110.6(15) . . ?
F6 C2S S2S 109.7(15) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.378
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.166
