# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_Compound4
_database_code_depnum_ccdc_archive 'CCDC 1938214'
loop_
_audit_author_name
_audit_author_address
'Antonio Rodriquez-Dieguez'
;University of Granada
Spain
;
_audit_update_record             
;
2019-10-04 deposited with the CCDC.	2020-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H25 Au N5 P S'
_chemical_formula_weight         499.36

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9330(4)
_cell_length_b                   9.2516(4)
_cell_length_c                   13.6133(8)
_cell_angle_alpha                72.501(5)
_cell_angle_beta                 80.034(4)
_cell_angle_gamma                68.630(4)
_cell_volume                     885.10(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6239
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      28.02

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_F_000             484
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    8.517
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.539
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13818
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.081
_diffrn_reflns_theta_max         28.022
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3792
_reflns_number_gt                3317
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0293P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3792
_refine_ls_number_parameters     182
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0697
_refine_ls_wR_factor_gt          0.0653
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au01 Au 0.76931(3) 0.62586(2) 0.30410(2) 0.02757(8) Uani 1 1 d . . . . .
C1 C 0.4763(7) 0.9445(6) 0.1775(4) 0.0289(12) Uani 1 1 d . . . . .
C2 C 0.2769(8) 1.1384(7) 0.0641(4) 0.0346(13) Uani 1 1 d . . . . .
C3 C 0.2446(8) 1.0198(7) 0.0372(4) 0.0392(15) Uani 1 1 d . . . . .
H3 H 0.1697 1.0461 -0.0156 0.047 Uiso 1 1 d R U . . .
C4 C 0.3305(8) 0.8626(7) 0.0850(4) 0.0343(13) Uani 1 1 d . . . . .
C5 C 0.3051(10) 0.7249(8) 0.0579(5) 0.059(2) Uani 1 1 d . . . . .
H5A H 0.2190 0.7669 0.0062 0.088 Uiso 1 1 calc R U . . .
H5B H 0.4191 0.6607 0.0319 0.088 Uiso 1 1 calc R U . . .
H5C H 0.2609 0.6598 0.1186 0.088 Uiso 1 1 calc R U . . .
C6 C 0.1868(9) 1.3132(7) 0.0164(5) 0.0514(17) Uani 1 1 d . . . . .
H6A H 0.1060 1.3257 -0.0328 0.077 Uiso 1 1 calc R U . . .
H6B H 0.1193 1.3651 0.0693 0.077 Uiso 1 1 calc R U . . .
H6C H 0.2774 1.3612 -0.0178 0.077 Uiso 1 1 calc R U . . .
C7 C 0.9798(8) 0.0845(6) 0.3008(4) 0.0388(14) Uani 1 1 d . . . . .
H7A H 1.0699 0.0503 0.3494 0.058 Uiso 1 1 calc R U . . .
H7B H 0.8922 0.0308 0.3285 0.058 Uiso 1 1 calc R U . . .
H7C H 1.0371 0.0584 0.2373 0.058 Uiso 1 1 calc R U . . .
C8 C 0.7492(8) 0.3258(7) 0.2089(4) 0.0446(16) Uani 1 1 d . . . . .
H8A H 0.6973 0.4397 0.2008 0.067 Uiso 1 1 calc R U . . .
H8B H 0.8013 0.3051 0.1434 0.067 Uiso 1 1 calc R U . . .
H8C H 0.6564 0.2775 0.2346 0.067 Uiso 1 1 calc R U . . .
C9 C 0.6614(8) 0.2603(7) 0.4831(5) 0.0453(16) Uani 1 1 d . . . . .
H9A H 0.6538 0.2144 0.4302 0.068 Uiso 1 1 calc R U . . .
H9B H 0.6372 0.1944 0.5496 0.068 Uiso 1 1 calc R U . . .
H9C H 0.5738 0.3664 0.4739 0.068 Uiso 1 1 calc R U . . .
C10 C 0.8586(8) 0.3398(7) 0.5576(4) 0.0378(14) Uani 1 1 d . . . . .
H10A H 0.9784 0.3452 0.5529 0.057 Uiso 1 1 calc R U . . .
H10B H 0.7712 0.4460 0.5485 0.057 Uiso 1 1 calc R U . . .
H10C H 0.8346 0.2740 0.6242 0.057 Uiso 1 1 calc R U . . .
C11 C 1.2338(8) 0.3976(7) 0.2855(4) 0.0388(14) Uani 1 1 d . . . . .
H11A H 1.1513 0.4934 0.2454 0.058 Uiso 1 1 calc R U . . .
H11B H 1.3178 0.4255 0.3131 0.058 Uiso 1 1 calc R U . . .
H11C H 1.2993 0.3269 0.2423 0.058 Uiso 1 1 calc R U . . .
C12 C 1.2480(8) 0.1695(7) 0.4353(5) 0.0431(15) Uani 1 1 d . . . . .
H12A H 1.1746 0.1216 0.4895 0.065 Uiso 1 1 calc R U . . .
H12B H 1.3137 0.0957 0.3941 0.065 Uiso 1 1 calc R U . . .
H12C H 1.3322 0.1942 0.4650 0.065 Uiso 1 1 calc R U . . .
N1 N 0.3951(6) 1.1016(5) 0.1353(3) 0.0313(11) Uani 1 1 d . . . . .
N2 N 0.4490(6) 0.8220(5) 0.1575(3) 0.0305(10) Uani 1 1 d . . . . .
N3 N 0.8890(6) 0.2583(5) 0.2813(3) 0.0351(11) Uani 1 1 d . . . . .
N4 N 0.8455(6) 0.2692(5) 0.4765(3) 0.0257(9) Uani 1 1 d . . . . .
N5 N 1.1317(6) 0.3169(5) 0.3704(3) 0.0294(10) Uani 1 1 d . . . . .
S1 S 0.6377(2) 0.90232(16) 0.26485(11) 0.0334(3) Uani 1 1 d . . . . .
P1 P 0.91388(19) 0.35796(16) 0.35701(10) 0.0247(3) 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
Au01 P1 2.2623(13) . ?
Au01 S1 2.3114(14) . ?
C1 N2 1.338(6) . ?
C1 N1 1.343(6) . ?
C1 S1 1.758(5) . ?
C2 N1 1.349(7) . ?
C2 C3 1.373(8) . ?
C2 C6 1.495(7) . ?
C3 C4 1.366(8) . ?
C4 N2 1.357(7) . ?
C4 C5 1.515(8) . ?
C7 N3 1.463(7) . ?
C8 N3 1.447(6) . ?
C9 N4 1.478(7) . ?
C10 N4 1.477(6) . ?
C11 N5 1.466(6) . ?
C12 N5 1.460(7) . ?
N3 P1 1.651(4) . ?
N4 P1 1.682(4) . ?
N5 P1 1.659(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
P1 Au01 S1 173.35(5) . . ?
N2 C1 N1 126.7(5) . . ?
N2 C1 S1 118.9(4) . . ?
N1 C1 S1 114.5(4) . . ?
N1 C2 C3 120.9(5) . . ?
N1 C2 C6 116.4(5) . . ?
C3 C2 C6 122.7(5) . . ?
C4 C3 C2 119.3(5) . . ?
N2 C4 C3 121.1(5) . . ?
N2 C4 C5 116.4(5) . . ?
C3 C4 C5 122.5(5) . . ?
C1 N1 C2 116.1(5) . . ?
C1 N2 C4 115.9(5) . . ?
C8 N3 C7 115.1(4) . . ?
C8 N3 P1 122.9(4) . . ?
C7 N3 P1 120.5(4) . . ?
C10 N4 C9 109.9(4) . . ?
C10 N4 P1 114.2(3) . . ?
C9 N4 P1 113.2(4) . . ?
C12 N5 C11 112.9(4) . . ?
C12 N5 P1 125.5(4) . . ?
C11 N5 P1 117.3(4) . . ?
C1 S1 Au01 104.01(19) . . ?
N3 P1 N5 110.9(2) . . ?
N3 P1 N4 105.2(2) . . ?
N5 P1 N4 101.0(2) . . ?
N3 P1 Au01 112.81(17) . . ?
N5 P1 Au01 111.39(16) . . ?
N4 P1 Au01 114.81(16) . . ?

_refine_diff_density_max         1.110
_refine_diff_density_min         -1.167
_refine_diff_density_rms         0.159

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_Compound5
_database_code_depnum_ccdc_archive 'CCDC 1938215'
loop_
_audit_author_name
_audit_author_address
'Antonio Rodriquez-Dieguez'
;University of Granada
Spain
;
_audit_update_record             
;
2019-10-04 deposited with the CCDC.	2020-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H88 Au4 N16 P4 S8'
_chemical_formula_weight         2105.60

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'
Au Au -2.0133 8.8022 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   7.7454(2)
_cell_length_b                   13.1136(3)
_cell_length_c                   18.2077(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.215(2)
_cell_angle_gamma                90
_cell_volume                     1766.51(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    14168
_cell_measurement_theta_min      3.16
_cell_measurement_theta_max      27.93

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.979
_exptl_crystal_F_000             1016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    8.653
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.528
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13769
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.161
_diffrn_reflns_theta_max         27.930
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.875
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3703
_reflns_number_gt                3406
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0264P)²+0.7185P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3703
_refine_ls_number_parameters     196
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_ref         0.0588
_refine_ls_wR_factor_gt          0.0569
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.09781(2) -0.19570(2) -0.38702(2) 0.01900(7) Uani 1 1 d . . . . .
S1 S -0.11998(14) -0.39292(8) -0.33405(6) 0.0223(2) Uani 1 1 d . . . . .
S2 S -0.01339(15) -0.17408(8) -0.28319(6) 0.0226(2) Uani 1 1 d . . . . .
P1 P 0.20387(15) -0.21123(7) -0.48979(6) 0.0171(2) Uani 1 1 d . . . . .
N1 N -0.2966(5) -0.2777(3) -0.26448(18) 0.0212(8) Uani 1 1 d . . . . .
N2 N 0.1812(5) -0.3278(2) -0.53078(18) 0.0205(7) Uani 1 1 d . . . . .
N3 N 0.1014(5) -0.1290(2) -0.55780(17) 0.0207(7) Uani 1 1 d . . . . .
N4 N 0.4247(5) -0.1936(2) -0.4662(2) 0.0240(8) Uani 1 1 d . . . . .
C1 C -0.1602(5) -0.2778(3) -0.2916(2) 0.0181(8) Uani 1 1 d . . . . .
C2 C -0.3842(5) -0.3721(3) -0.2769(2) 0.0198(9) Uani 1 1 d . . . . .
C3 C -0.3058(5) -0.4466(3) -0.3132(2) 0.0184(8) Uani 1 1 d . . . . .
C4 C -0.3785(6) -0.5442(3) -0.3276(2) 0.0249(9) Uani 1 1 d . . . . .
H4 H -0.3264 -0.5931 -0.3515 0.030 Uiso 1 1 calc R U . . .
C5 C -0.5293(6) -0.5664(3) -0.3057(2) 0.0304(11) Uani 1 1 d . . . . .
H5 H -0.5782 -0.6316 -0.3140 0.037 Uiso 1 1 calc R U . . .
C6 C -0.6107(6) -0.4936(4) -0.2713(2) 0.0316(11) Uani 1 1 d . . . . .
H6 H -0.7136 -0.5107 -0.2576 0.038 Uiso 1 1 calc R U . . .
C7 C -0.5406(6) -0.3960(3) -0.2571(2) 0.0280(10) Uani 1 1 d . . . . .
H7 H -0.5964 -0.3472 -0.2348 0.034 Uiso 1 1 calc R U . . .
C8 C -0.0046(6) -0.3535(3) -0.5749(2) 0.0249(9) Uani 1 1 d . . . . .
H8A H -0.0529 -0.3008 -0.6118 0.037 Uiso 1 1 calc R U . . .
H8B H -0.0774 -0.3596 -0.5406 0.037 Uiso 1 1 calc R U . . .
H8C H -0.0053 -0.4171 -0.6011 0.037 Uiso 1 1 calc R U . . .
C9 C 0.2653(7) -0.4117(3) -0.4777(2) 0.0353(11) Uani 1 1 d . . . . .
H9A H 0.3864 -0.3929 -0.4492 0.053 Uiso 1 1 calc R U . . .
H9B H 0.2681 -0.4724 -0.5068 0.053 Uiso 1 1 calc R U . . .
H9C H 0.1960 -0.4240 -0.4428 0.053 Uiso 1 1 calc R U . . .
C10 C 0.5423(6) -0.2315(4) -0.5097(3) 0.0409(12) Uani 1 1 d . . . . .
H10A H 0.4822 -0.2854 -0.5433 0.061 Uiso 1 1 calc R U . . .
H10B H 0.6524 -0.2569 -0.4749 0.061 Uiso 1 1 calc R U . . .
H10C H 0.5695 -0.1770 -0.5398 0.061 Uiso 1 1 calc R U . . .
C11 C 0.5006(6) -0.1093(3) -0.4146(2) 0.0324(11) Uani 1 1 d . . . . .
H11A H 0.4283 -0.0977 -0.3807 0.049 Uiso 1 1 calc R U . . .
H11B H 0.5018 -0.0489 -0.4442 0.049 Uiso 1 1 calc R U . . .
H11C H 0.6219 -0.1259 -0.3848 0.049 Uiso 1 1 calc R U . . .
C12 C -0.0846(6) -0.0952(3) -0.5692(2) 0.0288(10) Uani 1 1 d . . . . .
H12A H -0.1124 -0.0989 -0.5212 0.043 Uiso 1 1 calc R U . . .
H12B H -0.1657 -0.1385 -0.6063 0.043 Uiso 1 1 calc R U . . .
H12C H -0.0977 -0.0262 -0.5874 0.043 Uiso 1 1 calc R U . . .
C13 C 0.1658(6) -0.1142(3) -0.6247(2) 0.0299(10) Uani 1 1 d . . . . .
H13A H 0.2955 -0.1175 -0.6091 0.045 Uiso 1 1 calc R U . . .
H13B H 0.1272 -0.0487 -0.6471 0.045 Uiso 1 1 calc R U . . .
H13C H 0.1173 -0.1667 -0.6619 0.045 Uiso 1 1 calc R U . . .


_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 2.2643(11) . ?
Au1 S2 2.3152(11) . ?
S1 C3 1.742(4) . ?
S1 C1 1.765(4) . ?
S2 C1 1.751(4) . ?
P1 N4 1.652(4) . ?
P1 N3 1.657(3) . ?
P1 N2 1.687(3) . ?
N1 C1 1.291(5) . ?
N1 C2 1.398(5) . ?
N2 C8 1.465(5) . ?
N2 C9 1.482(5) . ?
N3 C13 1.460(5) . ?
N3 C12 1.462(5) . ?
N4 C11 1.457(5) . ?
N4 C10 1.460(6) . ?
C2 C7 1.398(6) . ?
C2 C3 1.413(5) . ?
C3 C4 1.393(5) . ?
C4 C5 1.372(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.385(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 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
P1 Au1 S2 178.03(4) . . ?
C3 S1 C1 89.16(19) . . ?
C1 S2 Au1 102.88(13) . . ?
N4 P1 N3 109.47(18) . . ?
N4 P1 N2 101.91(17) . . ?
N3 P1 N2 107.14(16) . . ?
N4 P1 Au1 111.92(13) . . ?
N3 P1 Au1 110.40(13) . . ?
N2 P1 Au1 115.55(12) . . ?
C1 N1 C2 110.4(3) . . ?
C8 N2 C9 110.9(3) . . ?
C8 N2 P1 114.1(3) . . ?
C9 N2 P1 114.6(3) . . ?
C13 N3 C12 114.1(3) . . ?
C13 N3 P1 120.3(3) . . ?
C12 N3 P1 122.5(3) . . ?
C11 N4 C10 114.2(4) . . ?
C11 N4 P1 117.6(3) . . ?
C10 N4 P1 125.1(3) . . ?
N1 C1 S2 123.3(3) . . ?
N1 C1 S1 116.1(3) . . ?
S2 C1 S1 120.5(2) . . ?
N1 C2 C7 124.9(4) . . ?
N1 C2 C3 115.6(4) . . ?
C7 C2 C3 119.4(4) . . ?
C4 C3 C2 121.2(4) . . ?
C4 C3 S1 130.1(3) . . ?
C2 C3 S1 108.7(3) . . ?
C5 C4 C3 118.1(4) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
C4 C5 C6 121.6(4) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C7 C6 C5 120.9(4) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C2 118.7(4) . . ?
C6 C7 H7 120.6 . . ?
C2 C7 H7 120.6 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

_refine_diff_density_max         1.283
_refine_diff_density_min         -1.039
_refine_diff_density_rms         0.133

_shelxl_version_number           2014-3

