# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2123504'
loop_
_audit_author_name
_audit_author_address
'Maria Elena Olmos'
;University of La Rioja
Spain
;
_audit_update_record             
;
2021-11-22 deposited with the CCDC.	2022-03-08 downloaded from the CCDC.
;

_audit_creation_date             2021-11-09T11:22:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C7 H13 Au N3 P S'
_chemical_formula_sum            'C7 H13 Au N3 P S'
_chemical_formula_weight         399.2

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61
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'
'-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                   10.0240(6)
_cell_length_b                   11.6716(8)
_cell_length_c                   19.0849(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2232.9(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9880
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      27.87
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.327
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.053
_exptl_crystal_density_diffrn    2.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1488

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    13.468
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
        wR2(int) was 0.1160 before and 0.0460 after correction.
        The Ratio of minimum to maximum transmission is 0.2313.
        The λ/2 correction factor is Not present.
;
_exptl_absorpt_correction_T_min  0.0068
_exptl_absorpt_correction_T_max  0.0294
_exptl_transmission_factor_max   0.484
_exptl_transmission_factor_min   0.23
_shelx_estimated_absorpt_T_min   0.096
_shelx_estimated_absorpt_T_max   0.535

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0092
_diffrn_reflns_number            57956
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.426
_diffrn_reflns_theta_max         27.884
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_reflns_Friedel_coverage         0
_reflns_number_total             2656
_reflns_number_gt                2601
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0247P)²+3.7659P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.00042(8)
_refine_ls_number_reflns         2656
_refine_ls_number_parameters     122
_refine_ls_number_restraints     15
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0176
_refine_ls_R_factor_gt           0.0173
_refine_ls_wR_factor_ref         0.0466
_refine_ls_wR_factor_gt          0.0464
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.584
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.104

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.70682(2) 0.45525(2) 0.52434(2) 0.02482(6) Uani 1 1 d . . . . .
S1 S 0.57293(8) 0.55322(6) 0.60352(4) 0.02728(15) Uani 1 1 d . . . . .
P1 P 0.83324(7) 0.36599(6) 0.44316(4) 0.02465(14) Uani 1 1 d . . . . .
N1 N 0.4489(2) 0.47289(19) 0.71477(13) 0.0258(5) Uani 1 1 d . U . . .
N2 N 0.6173(2) 0.35158(19) 0.66572(12) 0.0247(4) Uani 1 1 d . U . . .
N3 N 0.6647(3) 0.1751(2) 0.71323(13) 0.0298(5) Uani 1 1 d . U . . .
H3A H 0.726597 0.165636 0.681067 0.036 Uiso 1 1 calc R U . . .
H3B H 0.650299 0.12128 0.7446 0.036 Uiso 1 1 calc R U . . .
C1 C 0.5445(3) 0.4481(2) 0.66811(14) 0.0245(5) Uani 1 1 d . U . . .
C2 C 0.4256(3) 0.3905(2) 0.76343(14) 0.0273(5) Uani 1 1 d . U . . .
H2 H 0.359136 0.404453 0.79785 0.033 Uiso 1 1 calc R U . . .
C3 C 0.4924(3) 0.2888(2) 0.76568(14) 0.0275(5) Uani 1 1 d . U . . .
H3 H 0.472732 0.232334 0.799988 0.033 Uiso 1 1 calc R U . . .
C4 C 0.5923(3) 0.2716(2) 0.71444(14) 0.0260(5) Uani 1 1 d . U . . .
C5 C 0.8654(3) 0.4545(2) 0.36742(16) 0.0314(6) Uani 1 1 d . . . . .
H5A H 0.913973 0.409845 0.332199 0.047 Uiso 1 1 calc R U . . .
H5B H 0.919194 0.520859 0.381337 0.047 Uiso 1 1 calc R U . . .
H5C H 0.780624 0.480897 0.347618 0.047 Uiso 1 1 calc R U . . .
C6 C 0.7616(3) 0.2368(3) 0.40708(16) 0.0311(6) Uani 1 1 d . . . . .
H6A H 0.67283 0.253678 0.388156 0.047 Uiso 1 1 calc R U . . .
H6B H 0.753944 0.178791 0.444003 0.047 Uiso 1 1 calc R U . . .
H6C H 0.819022 0.20778 0.369513 0.047 Uiso 1 1 calc R U . . .
C7 C 0.9955(3) 0.3207(3) 0.47401(15) 0.0315(6) Uani 1 1 d . . . . .
H7A H 1.041757 0.279022 0.436642 0.047 Uiso 1 1 calc R U . . .
H7B H 0.984719 0.270567 0.51479 0.047 Uiso 1 1 calc R U . . .
H7C H 1.048083 0.388129 0.487318 0.047 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 2.2564(7) . ?
Au1 S1 2.3222(7) . ?
S1 C1 1.763(3) . ?
P1 C5 1.806(3) . ?
P1 C6 1.807(3) . ?
P1 C7 1.809(3) . ?
N1 C1 1.340(4) . ?
N1 C2 1.357(4) . ?
N2 C4 1.341(4) . ?
N2 C1 1.343(3) . ?
N3 C4 1.339(4) . ?
N3 H3A 0.88 . ?
N3 H3B 0.88 . ?
C2 C3 1.363(4) . ?
C2 H2 0.95 . ?
C3 C4 1.414(4) . ?
C3 H3 0.95 . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?

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 177.14(3) . . ?
C1 S1 Au1 101.88(9) . . ?
C5 P1 C6 104.10(15) . . ?
C5 P1 C7 105.47(15) . . ?
C6 P1 C7 103.77(15) . . ?
C5 P1 Au1 112.70(10) . . ?
C6 P1 Au1 115.07(10) . . ?
C7 P1 Au1 114.61(10) . . ?
C1 N1 C2 115.1(2) . . ?
C4 N2 C1 117.3(2) . . ?
C4 N3 H3A 120 . . ?
C4 N3 H3B 120 . . ?
H3A N3 H3B 120 . . ?
N1 C1 N2 126.3(2) . . ?
N1 C1 S1 115.5(2) . . ?
N2 C1 S1 118.2(2) . . ?
N1 C2 C3 123.7(3) . . ?
N1 C2 H2 118.2 . . ?
C3 C2 H2 118.2 . . ?
C2 C3 C4 116.7(3) . . ?
C2 C3 H3 121.6 . . ?
C4 C3 H3 121.6 . . ?
N3 C4 N2 118.2(3) . . ?
N3 C4 C3 121.0(3) . . ?
N2 C4 C3 120.8(3) . . ?
P1 C5 H5A 109.5 . . ?
P1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
P1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
P1 C6 H6A 109.5 . . ?
P1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
P1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
P1 C7 H7A 109.5 . . ?
P1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
P1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N2 -0.2(4) . . . . ?
C2 N1 C1 S1 178.68(19) . . . . ?
C4 N2 C1 N1 0.2(4) . . . . ?
C4 N2 C1 S1 -178.66(19) . . . . ?
Au1 S1 C1 N1 -167.88(19) . . . . ?
Au1 S1 C1 N2 11.1(2) . . . . ?
C1 N1 C2 C3 -0.5(4) . . . . ?
N1 C2 C3 C4 1.1(4) . . . . ?
C1 N2 C4 N3 -179.5(2) . . . . ?
C1 N2 C4 C3 0.4(4) . . . . ?
C2 C3 C4 N3 178.9(3) . . . . ?
C2 C3 C4 N2 -1.0(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3A S1 0.88 2.82 3.651(3) 158.1 8_755 yes
N3 H3B N1 0.88 2.14 2.959(3) 154.1 3_646 yes
C2 H2 N2 0.95 2.6 3.404(4) 143.1 6_557 yes
C3 H3 S1 0.95 2.82 3.771(3) 175.7 3_646 yes
C5 H5C N1 0.98 2.65 3.620(4) 172.7 5_666 yes
C7 H7A N2 0.98 2.59 3.556(4) 168.3 4_556 yes



# END of CIF
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2123505'
loop_
_audit_author_name
_audit_author_address
'Maria Elena Olmos'
;University of La Rioja
Spain
;
_audit_update_record             
;
2021-11-22 deposited with the CCDC.	2022-03-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_shelx               
;
PROBLEM: D-H Bond Without Acceptor  O5       --H5D      .     Please Check
RESPONSE: No acceptor for a possible H bond has been found
;
# Added during the CSD deposition process: Monday 22 November 2021 09:18 AM
# end Validation Reply Form


_audit_creation_date             2021-11-09T17:44:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C12 H22 AU2 F3 O2 P2 S, 0.25(H2 O)'
_chemical_formula_sum            'C12 H22.50 Au2 F3 N3 O2.25 P2 S'
_chemical_formula_weight         789.76

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
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                   20.087(2)
_cell_length_b                   17.9784(17)
_cell_length_c                   12.3196(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.051(4)
_cell_angle_gamma                90
_cell_volume                     4442.6(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9733
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      27.77
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       Â''plate'
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.014
_exptl_crystal_density_diffrn    2.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2916

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    13.468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        SADABS-2016/2 (Bruker,2016) was used for absorption correction.
        wR2(int) was 0.1370 before and 0.0934 after correction.
        The Ratio of minimum to maximum transmission is 0.2721.
        The λ/2 correction factor is Not present.
;
_exptl_absorpt_correction_T_min  0.008
_exptl_absorpt_correction_T_max  0.0294
_shelx_estimated_absorpt_T_min   0.068
_shelx_estimated_absorpt_T_max   0.834

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.1221
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_number            133062
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.791
_diffrn_reflns_theta_max         27.961
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_reflns_Friedel_coverage         0
_reflns_number_total             10624
_reflns_number_gt                7699
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0496P)²+53.4193P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10624
_refine_ls_number_parameters     463
_refine_ls_number_restraints     60
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1424
_refine_ls_wR_factor_gt          0.1249
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.399
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.251

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
F F 0.0171 0.0103 '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 0.006 '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'

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 0.00358(3) 0.15266(3) 1.05729(4) 0.04039(12) Uani 1 1 d . . . . .
Au2 Au -0.09638(2) 0.24695(3) 0.66187(4) 0.03867(12) Uani 1 1 d . . . . .
P1 P 0.04828(17) 0.08830(18) 1.2000(2) 0.0401(7) Uani 1 1 d . . . . .
P2 P -0.18881(18) 0.3117(2) 0.6171(3) 0.0454(8) Uani 1 1 d . . . . .
S1 S -0.03994(18) 0.21547(19) 0.9039(2) 0.0448(7) Uani 1 1 d . . . . .
C1 C 0.0098(6) 0.1795(6) 0.8081(8) 0.033(2) Uani 1 1 d . U . . .
N1 N -0.0103(6) 0.1853(6) 0.7022(7) 0.040(2) Uani 1 1 d . U . . .
C2 C 0.0248(7) 0.1531(7) 0.6262(10) 0.042(3) Uani 1 1 d . U . . .
H2 H 0.008406 0.154461 0.552509 0.051 Uiso 1 1 calc R U . . .
C3 C 0.0846(7) 0.1180(7) 0.6525(10) 0.045(3) Uani 1 1 d . U . . .
H3 H 0.109933 0.095763 0.598237 0.054 Uiso 1 1 calc R U . . .
C4 C 0.1068(7) 0.1165(6) 0.7634(11) 0.042(2) Uani 1 1 d . U . . .
N2 N 0.0691(5) 0.1465(5) 0.8390(8) 0.040(2) Uani 1 1 d . U . . .
N3 N 0.1641(5) 0.0862(6) 0.7979(9) 0.046(2) Uani 1 1 d . U . . .
H3A H 0.176074 0.086362 0.867632 0.056 Uiso 1 1 calc R U . . .
H3B H 0.190307 0.065964 0.751036 0.056 Uiso 1 1 calc R U . . .
C5 C 0.0806(8) -0.0006(8) 1.1649(12) 0.055(3) Uani 1 1 d . . . . .
H5A H 0.046699 -0.02796 1.12087 0.083 Uiso 1 1 calc R U . . .
H5B H 0.092396 -0.028627 1.231315 0.083 Uiso 1 1 calc R U . . .
H5C H 0.120343 0.006172 1.123174 0.083 Uiso 1 1 calc R U . . .
C6 C 0.1165(8) 0.1370(8) 1.2687(11) 0.053(3) Uani 1 1 d . . . . .
H6A H 0.151585 0.1458 1.217916 0.08 Uiso 1 1 calc R U . . .
H6B H 0.134427 0.106968 1.329928 0.08 Uiso 1 1 calc R U . . .
H6C H 0.100671 0.184738 1.295802 0.08 Uiso 1 1 calc R U . . .
C7 C -0.0073(7) 0.0684(8) 1.3055(10) 0.048(3) Uani 1 1 d . . . . .
H7A H -0.019936 0.114974 1.340354 0.072 Uiso 1 1 calc R U . . .
H7B H 0.015056 0.035764 1.359728 0.072 Uiso 1 1 calc R U . . .
H7C H -0.047308 0.043722 1.274129 0.072 Uiso 1 1 calc R U . . .
C8 C -0.2192(11) 0.3038(15) 0.4785(14) 0.104(8) Uani 1 1 d . . . . .
H8A H -0.182648 0.313158 0.430578 0.155 Uiso 1 1 calc R U . . .
H8B H -0.254722 0.340244 0.463587 0.155 Uiso 1 1 calc R U . . .
H8C H -0.236722 0.253525 0.465258 0.155 Uiso 1 1 calc R U . . .
C9 C -0.2585(7) 0.2873(10) 0.6956(18) 0.079(6) Uani 1 1 d . . . . .
H9A H -0.262747 0.233065 0.698352 0.119 Uiso 1 1 calc R U . . .
H9B H -0.299329 0.308776 0.66172 0.119 Uiso 1 1 calc R U . . .
H9C H -0.251312 0.306847 0.769591 0.119 Uiso 1 1 calc R U . . .
C10 C -0.1783(8) 0.4106(8) 0.6367(15) 0.064(4) Uani 1 1 d . . . . .
H10A H -0.168619 0.420978 0.713985 0.096 Uiso 1 1 calc R U . . .
H10B H -0.219251 0.436351 0.611739 0.096 Uiso 1 1 calc R U . . .
H10C H -0.141154 0.428066 0.594846 0.096 Uiso 1 1 calc R U . . .
Au3 Au 0.49259(3) 0.33350(3) 0.97525(4) 0.04167(13) Uani 1 1 d . . . . .
Au4 Au 0.38861(3) 0.27884(3) 0.56149(4) 0.04066(13) Uani 1 1 d . . . . .
P3 P 0.5379(2) 0.38900(19) 1.1258(3) 0.0474(8) Uani 1 1 d . . . . .
P4 P 0.29684(18) 0.22344(19) 0.4892(3) 0.0429(7) Uani 1 1 d . . . . .
S2 S 0.45193(17) 0.28675(19) 0.8088(2) 0.0444(7) Uani 1 1 d . . . . .
C11 C 0.4976(6) 0.3395(7) 0.7185(9) 0.037(2) Uani 1 1 d . U . . .
N4 N 0.4734(5) 0.3392(6) 0.6136(8) 0.041(2) Uani 1 1 d . U . . .
C12 C 0.5056(7) 0.3809(9) 0.5423(11) 0.052(3) Uani 1 1 d . U . . .
H12 H 0.488871 0.382596 0.468725 0.062 Uiso 1 1 calc R U . . .
C13 C 0.5616(7) 0.4208(8) 0.5721(11) 0.051(3) Uani 1 1 d . U . . .
H13 H 0.583474 0.450797 0.521418 0.061 Uiso 1 1 calc R U . . .
C14 C 0.5853(7) 0.4154(7) 0.6821(10) 0.042(2) Uani 1 1 d . U . . .
N5 N 0.5527(5) 0.3743(6) 0.7535(8) 0.040(2) Uani 1 1 d . U . . .
N6 N 0.6395(5) 0.4515(6) 0.7169(9) 0.046(2) Uani 1 1 d . U . . .
H6D H 0.653633 0.448395 0.785581 0.055 Uiso 1 1 calc R U . . .
H6E H 0.661529 0.478615 0.671388 0.055 Uiso 1 1 calc R U . . .
C15 C 0.5837(10) 0.4714(10) 1.0888(13) 0.079(6) Uani 1 1 d . . . . .
H15A H 0.616047 0.458052 1.035148 0.119 Uiso 1 1 calc R U . . .
H15B H 0.607317 0.491973 1.153646 0.119 Uiso 1 1 calc R U . . .
H15C H 0.552606 0.508545 1.057495 0.119 Uiso 1 1 calc R U . . .
C16 C 0.4793(9) 0.4202(9) 1.2215(12) 0.066(4) Uani 1 1 d . . . . .
H16A H 0.442455 0.446445 1.182698 0.099 Uiso 1 1 calc R U . . .
H16B H 0.501716 0.45399 1.274119 0.099 Uiso 1 1 calc R U . . .
H16C H 0.461808 0.37727 1.259815 0.099 Uiso 1 1 calc R U . . .
C17 C 0.5986(9) 0.3340(9) 1.2042(14) 0.070(5) Uani 1 1 d . . . . .
H17A H 0.576085 0.292318 1.238134 0.105 Uiso 1 1 calc R U . . .
H17B H 0.620564 0.365096 1.260707 0.105 Uiso 1 1 calc R U . . .
H17C H 0.631904 0.314776 1.15614 0.105 Uiso 1 1 calc R U . . .
C18 C 0.2746(7) 0.2614(8) 0.3565(10) 0.049(3) Uani 1 1 d . . . . .
H18A H 0.259095 0.312732 0.364152 0.074 Uiso 1 1 calc R U . . .
H18B H 0.239011 0.231362 0.321123 0.074 Uiso 1 1 calc R U . . .
H18C H 0.313713 0.26078 0.312158 0.074 Uiso 1 1 calc R U . . .
C19 C 0.3061(8) 0.1243(8) 0.4707(12) 0.058(4) Uani 1 1 d . . . . .
H19A H 0.346485 0.114401 0.4319 0.087 Uiso 1 1 calc R U . . .
H19B H 0.267184 0.104891 0.428423 0.087 Uiso 1 1 calc R U . . .
H19C H 0.309588 0.09981 0.541889 0.087 Uiso 1 1 calc R U . . .
C20 C 0.2231(8) 0.2330(9) 0.5636(11) 0.057(4) Uani 1 1 d . . . . .
H20A H 0.183804 0.22217 0.515658 0.086 Uiso 1 1 calc R U . . .
H20B H 0.220169 0.283967 0.591174 0.086 Uiso 1 1 calc R U . . .
H20C H 0.224968 0.198079 0.624807 0.086 Uiso 1 1 calc R U . . .
C21 C -0.2366(8) 0.4620(9) 0.9306(11) 0.054(3) Uani 1 1 d . U . . .
O1 O -0.2182(7) 0.5161(8) 0.8819(10) 0.081(4) Uani 1 1 d . U . . .
O2 O -0.2894(7) 0.4279(9) 0.9272(10) 0.093(5) Uani 1 1 d . U . . .
C22 C -0.1838(8) 0.4311(9) 1.0163(13) 0.059(3) Uani 1 1 d . U . . .
F1 F -0.1445(8) 0.4838(8) 1.0557(11) 0.126(5) Uani 1 1 d . U . . .
F2 F -0.1460(7) 0.3812(8) 0.9688(10) 0.109(4) Uani 1 1 d . U . . .
F3 F -0.2096(6) 0.3974(7) 1.0995(8) 0.091(3) Uani 1 1 d . U . . .
C23 C -0.2708(8) -0.0530(8) 0.9747(11) 0.054(3) Uani 1 1 d . U . . .
O3 O -0.3045(5) -0.0379(7) 1.0501(8) 0.066(3) Uani 1 1 d . U . . .
O4 O -0.2133(5) -0.0807(6) 0.9762(8) 0.059(3) Uani 1 1 d . U . . .
C24 C -0.2983(9) -0.0319(10) 0.8625(13) 0.067(3) Uani 1 1 d . U . . .
F4 F -0.2718(6) 0.0280(7) 0.8233(8) 0.0890(18) Uani 1 1 d . U . . .
F5 F -0.3641(6) -0.0210(7) 0.8539(8) 0.0890(18) Uani 1 1 d . U . . .
F6 F -0.2900(6) -0.0859(7) 0.7879(8) 0.0890(18) Uani 1 1 d . U . . .
O5 O -0.3489(9) 0.2044(11) 0.4377(15) 0.048(4) Uani 0.5 1 d G . P . .
H5D H -0.34047 0.195818 0.506586 0.072 Uiso 0.5 1 d G U P . .
H5E H -0.341361 0.250998 0.423983 0.072 Uiso 0.5 1 d G U P . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 2.251(3) . ?
Au1 S1 2.331(3) . ?
Au1 Au2 3.0371(7) 4_566 ?
Au2 N1 2.091(11) . ?
Au2 P2 2.235(4) . ?
P1 C5 1.786(14) . ?
P1 C7 1.794(13) . ?
P1 C6 1.799(15) . ?
P2 C8 1.789(17) . ?
P2 C9 1.797(17) . ?
P2 C10 1.805(16) . ?
S1 C1 1.714(12) . ?
C1 N1 1.349(14) . ?
C1 N2 1.366(15) . ?
N1 C2 1.334(16) . ?
C2 C3 1.380(18) . ?
C2 H2 0.95 . ?
C3 C4 1.414(17) . ?
C3 H3 0.95 . ?
C4 N3 1.324(16) . ?
C4 N2 1.345(17) . ?
N3 H3A 0.88 . ?
N3 H3B 0.88 . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
Au3 P3 2.254(3) . ?
Au3 S2 2.324(3) . ?
Au3 Au4 3.1316(7) 4_566 ?
Au4 N4 2.091(10) . ?
Au4 P4 2.238(3) . ?
P3 C16 1.799(16) . ?
P3 C17 1.809(15) . ?
P3 C15 1.815(15) . ?
P4 C20 1.792(14) . ?
P4 C18 1.805(13) . ?
P4 C19 1.808(14) . ?
S2 C11 1.757(13) . ?
C11 N5 1.324(15) . ?
C11 N4 1.357(15) . ?
N4 C12 1.346(16) . ?
C12 C13 1.368(19) . ?
C12 H12 0.95 . ?
C13 C14 1.416(18) . ?
C13 H13 0.95 . ?
C14 N6 1.318(16) . ?
C14 N5 1.345(16) . ?
N6 H6D 0.88 . ?
N6 H6E 0.88 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 O1 1.211(18) . ?
C21 O2 1.224(19) . ?
C21 C22 1.56(2) . ?
C22 F1 1.309(19) . ?
C22 F3 1.321(18) . ?
C22 F2 1.331(19) . ?
C23 O3 1.208(18) . ?
C23 O4 1.257(18) . ?
C23 C24 1.51(2) . ?
C24 F4 1.30(2) . ?
C24 F5 1.33(2) . ?
C24 F6 1.35(2) . ?
O5 H5D 0.8701 . ?
O5 H5E 0.8699 . ?

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 177.19(12) . . ?
P1 Au1 Au2 102.67(9) . 4_566 ?
S1 Au1 Au2 80.10(8) . 4_566 ?
N1 Au2 P2 179.2(3) . . ?
N1 Au2 Au1 81.9(3) . 4_565 ?
P2 Au2 Au1 98.35(10) . 4_565 ?
C5 P1 C7 104.2(7) . . ?
C5 P1 C6 105.8(7) . . ?
C7 P1 C6 104.1(7) . . ?
C5 P1 Au1 113.9(5) . . ?
C7 P1 Au1 115.5(5) . . ?
C6 P1 Au1 112.3(5) . . ?
C8 P2 C9 105.0(11) . . ?
C8 P2 C10 103.7(11) . . ?
C9 P2 C10 104.9(9) . . ?
C8 P2 Au2 115.5(7) . . ?
C9 P2 Au2 113.6(6) . . ?
C10 P2 Au2 112.9(5) . . ?
C1 S1 Au1 99.7(4) . . ?
N1 C1 N2 121.0(10) . . ?
N1 C1 S1 118.8(9) . . ?
N2 C1 S1 120.2(8) . . ?
C2 N1 C1 120.1(11) . . ?
C2 N1 Au2 121.7(8) . . ?
C1 N1 Au2 118.2(8) . . ?
N1 C2 C3 121.4(12) . . ?
N1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C2 C3 C4 117.4(12) . . ?
C2 C3 H3 121.3 . . ?
C4 C3 H3 121.3 . . ?
N3 C4 N2 117.1(11) . . ?
N3 C4 C3 122.8(12) . . ?
N2 C4 C3 120.1(12) . . ?
C4 N2 C1 119.7(10) . . ?
C4 N3 H3A 120 . . ?
C4 N3 H3B 120 . . ?
H3A N3 H3B 120 . . ?
P1 C5 H5A 109.5 . . ?
P1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
P1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
P1 C6 H6A 109.5 . . ?
P1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
P1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
P1 C7 H7A 109.5 . . ?
P1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
P1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P2 C8 H8A 109.5 . . ?
P2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
P2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P2 C9 H9A 109.5 . . ?
P2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
P2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P2 C10 H10A 109.5 . . ?
P2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
P2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P3 Au3 S2 173.42(12) . . ?
P3 Au3 Au4 104.68(10) . 4_566 ?
S2 Au3 Au4 81.76(8) . 4_566 ?
N4 Au4 P4 173.3(3) . . ?
N4 Au4 Au3 83.8(3) . 4_565 ?
P4 Au4 Au3 97.35(9) . 4_565 ?
C16 P3 C17 105.4(9) . . ?
C16 P3 C15 105.6(9) . . ?
C17 P3 C15 104.1(8) . . ?
C16 P3 Au3 115.4(6) . . ?
C17 P3 Au3 115.3(5) . . ?
C15 P3 Au3 110.0(5) . . ?
C20 P4 C18 104.8(7) . . ?
C20 P4 C19 104.6(8) . . ?
C18 P4 C19 106.3(7) . . ?
C20 P4 Au4 116.1(5) . . ?
C18 P4 Au4 110.5(5) . . ?
C19 P4 Au4 113.6(5) . . ?
C11 S2 Au3 101.1(4) . . ?
N5 C11 N4 124.3(11) . . ?
N5 C11 S2 120.3(9) . . ?
N4 C11 S2 115.4(9) . . ?
C12 N4 C11 117.3(11) . . ?
C12 N4 Au4 120.0(9) . . ?
C11 N4 Au4 122.6(8) . . ?
N4 C12 C13 122.3(12) . . ?
N4 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C12 C13 C14 116.8(12) . . ?
C12 C13 H13 121.6 . . ?
C14 C13 H13 121.6 . . ?
N6 C14 N5 118.7(12) . . ?
N6 C14 C13 120.5(12) . . ?
N5 C14 C13 120.8(12) . . ?
C11 N5 C14 118.3(11) . . ?
C14 N6 H6D 120 . . ?
C14 N6 H6E 120 . . ?
H6D N6 H6E 120 . . ?
P3 C15 H15A 109.5 . . ?
P3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
P3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P3 C16 H16A 109.5 . . ?
P3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
P3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P3 C17 H17A 109.5 . . ?
P3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
P3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P4 C18 H18A 109.5 . . ?
P4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
P4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P4 C19 H19A 109.5 . . ?
P4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
P4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
P4 C20 H20A 109.5 . . ?
P4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
P4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C21 O2 132.2(17) . . ?
O1 C21 C22 114.0(15) . . ?
O2 C21 C22 113.7(14) . . ?
F1 C22 F3 107.3(14) . . ?
F1 C22 F2 107.7(16) . . ?
F3 C22 F2 106.7(14) . . ?
F1 C22 C21 111.7(14) . . ?
F3 C22 C21 114.1(14) . . ?
F2 C22 C21 109.0(13) . . ?
O3 C23 O4 129.0(14) . . ?
O3 C23 C24 117.0(14) . . ?
O4 C23 C24 113.8(14) . . ?
F4 C24 F5 105.8(14) . . ?
F4 C24 F6 105.9(15) . . ?
F5 C24 F6 102.1(13) . . ?
F4 C24 C23 114.1(14) . . ?
F5 C24 C23 114.9(15) . . ?
F6 C24 C23 112.9(14) . . ?
H5D O5 H5E 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 S1 C1 N1 161.7(8) . . . . ?
Au1 S1 C1 N2 -19.2(10) . . . . ?
N2 C1 N1 C2 5.8(17) . . . . ?
S1 C1 N1 C2 -175.2(9) . . . . ?
N2 C1 N1 Au2 -173.2(8) . . . . ?
S1 C1 N1 Au2 5.8(12) . . . . ?
C1 N1 C2 C3 -4.7(19) . . . . ?
Au2 N1 C2 C3 174.3(10) . . . . ?
N1 C2 C3 C4 0.9(19) . . . . ?
C2 C3 C4 N3 -178.1(12) . . . . ?
C2 C3 C4 N2 2.0(19) . . . . ?
N3 C4 N2 C1 179.2(11) . . . . ?
C3 C4 N2 C1 -0.9(18) . . . . ?
N1 C1 N2 C4 -2.9(17) . . . . ?
S1 C1 N2 C4 178.0(9) . . . . ?
Au3 S2 C11 N5 18.3(11) . . . . ?
Au3 S2 C11 N4 -163.7(8) . . . . ?
N5 C11 N4 C12 -4.3(19) . . . . ?
S2 C11 N4 C12 177.9(10) . . . . ?
N5 C11 N4 Au4 176.9(9) . . . . ?
S2 C11 N4 Au4 -1.0(13) . . . . ?
C11 N4 C12 C13 2(2) . . . . ?
Au4 N4 C12 C13 -179.4(12) . . . . ?
N4 C12 C13 C14 1(2) . . . . ?
C12 C13 C14 N6 179.1(14) . . . . ?
C12 C13 C14 N5 -2(2) . . . . ?
N4 C11 N5 C14 3.7(19) . . . . ?
S2 C11 N5 C14 -178.6(9) . . . . ?
N6 C14 N5 C11 178.6(11) . . . . ?
C13 C14 N5 C11 -0.4(18) . . . . ?
O1 C21 C22 F1 29(2) . . . . ?
O2 C21 C22 F1 -149.1(17) . . . . ?
O1 C21 C22 F3 151.1(15) . . . . ?
O2 C21 C22 F3 -27(2) . . . . ?
O1 C21 C22 F2 -89.7(17) . . . . ?
O2 C21 C22 F2 92.1(18) . . . . ?
O3 C23 C24 F4 102(2) . . . . ?
O4 C23 C24 F4 -74(2) . . . . ?
O3 C23 C24 F5 -20(2) . . . . ?
O4 C23 C24 F5 163.2(15) . . . . ?
O3 C23 C24 F6 -137.0(16) . . . . ?
O4 C23 C24 F6 47(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C3 H3 O1 0.95 2.6 3.295(19) 129.9 2_546 yes
N3 H3A O4 0.88 2.03 2.905(14) 173.4 3_557 yes
N3 H3B O1 0.88 1.97 2.816(16) 159.7 2_546 yes
C5 H5C O4 0.98 2.65 3.57(2) 156.7 3_557 yes
C6 H6B F1 0.98 2.63 3.529(19) 153.1 2_547 yes
C8 H8A S1 0.98 2.95 3.78(2) 143.1 4_565 yes
C8 H8C O5 0.98 2.43 3.18(3) 133 . yes
C10 H10B O3 0.98 2.59 3.539(19) 163.1 4_565 yes
N6 H6D O2 0.88 2.07 2.922(16) 163.4 1_655 yes
N6 H6E O3 0.88 1.99 2.855(16) 168.9 4_665 yes
C15 H15A O2 0.98 2.44 3.41(3) 170.2 1_655 yes
C15 H15B F5 0.98 2.56 3.493(18) 159.7 4_666 yes
C16 H16C S2 0.98 3.02 3.920(18) 153.5 4_566 yes
C18 H18C S2 0.98 2.91 3.742(15) 143.7 4_565 yes
C19 H19C O1 0.98 2.59 3.25(2) 124.5 2_546 yes
C20 H20B O4 0.98 2.57 3.39(2) 140.9 2_556 yes



# END of CIF
