# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# 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_ah42b
_audit_block_doi                 10.5517/ccdc.csd.cc25zbyg
_database_code_depnum_ccdc_archive 'CCDC 2025166'
loop_
_audit_author_name
_audit_author_address
'Brian Skelton'
;University of Western Australia
Australia
;
_audit_update_record             
;
2020-08-25 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;

_audit_creation_date             2016-04-07T09:22:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_sum            'C16 H26 Au Cl N8 O3 S2'
_chemical_formula_moiety         'C16 H20 Au N8 S2, Cl, 3(H2 O)'
_chemical_formula_weight         674.98

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.210(2)
_cell_length_b                   7.1384(18)
_cell_length_c                   23.224(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.986(13)
_cell_angle_gamma                90
_cell_volume                     2541.1(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    710
_cell_measurement_theta_min      4.024
_cell_measurement_theta_max      65.723

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

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.027
_exptl_crystal_size_min          0.014
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_F_000             1320
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 2 0.0103
0 0 -2 0.0103
0 -1 0 0.0722
0 1 0 0.0929
1 0 0 0.0077
-1 0 0 0.0062


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

_exptl_absorpt_coefficient_mu    13.668
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
  CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
;
_exptl_absorpt_correction_T_min  0.359
_exptl_absorpt_correction_T_max  0.847

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

_diffrn_source                   'sealed X-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_orient_matrix_ub_11      0.0704786
_diffrn_orient_matrix_ub_12      -0.0968611
_diffrn_orient_matrix_ub_13      -0.0207358
_diffrn_orient_matrix_ub_21      0.0601295
_diffrn_orient_matrix_ub_22      0.1712357
_diffrn_orient_matrix_ub_23      0.0212609
_diffrn_orient_matrix_ub_31      0.0389723
_diffrn_orient_matrix_ub_32      -0.0887254
_diffrn_orient_matrix_ub_33      0.0635559
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.1164
_diffrn_reflns_av_unetI/netI     0.1041
_diffrn_reflns_number            4940
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         4.026
_diffrn_reflns_theta_max         67.268
_diffrn_reflns_theta_full        67
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.979
_reflns_number_total             2241
_reflns_number_gt                1322
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'

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

_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
; 
Anions and solvent were modelled as one chloride ion and 3 water molecules 
 with site occupancies of each constrained to 0.5 after trial refinement.
Water molecule hydrogen atoms were not located.

Highest peak in the final difference map is 0.88 Angstroms from Au1.
Deepest hole is 1.61 Angstroms from Au1.
;




_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1177P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2241
_refine_ls_number_parameters     151
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1309
_refine_ls_R_factor_gt           0.0816
_refine_ls_wR_factor_ref         0.2307
_refine_ls_wR_factor_gt          0.2011
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.372
_refine_diff_density_min         -0.8
_refine_diff_density_rms         0.225

#----------------------------------------------------------------------------#
#                   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 0.0181 0.0091 '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'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.298 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.5 1 0.5 0.0732(5) Uani 1 d . .
Cl1 Cl 0.3552(11) 0.610(3) 0.2505(4) 0.149(6) Uani 0.5 d . .
S1 S 0.4556(3) 0.8680(9) 0.40632(18) 0.0838(15) Uani 1 d . .
C1 C 0.5465(11) 0.846(3) 0.3827(7) 0.069(4) Uani 1 d . .
N1 N 0.5342(9) 0.769(2) 0.3304(5) 0.081(4) Uani 1 d . .
H1A H 0.5786 0.749 0.3173 0.097 Uiso 1 calc . .
H1B H 0.4813 0.7351 0.3078 0.097 Uiso 1 calc . .
N2 N 0.6230(7) 0.898(2) 0.4179(6) 0.063(3) Uani 1 d . .
H2 H 0.6303 0.945 0.4542 0.076 Uiso 1 calc . .
N3 N 0.6933(8) 0.878(2) 0.3963(6) 0.069(4) Uani 1 d . .
C4 C 0.7688(11) 0.918(3) 0.4306(8) 0.079(5) Uani 1 d . .
C40 C 0.8413(11) 0.883(4) 0.4015(9) 0.087(6) Uani 1 d . .
H40A H 0.8168 0.8131 0.3634 0.131 Uiso 1 calc . .
H40B H 0.8887 0.8104 0.4297 0.131 Uiso 1 calc . .
H40C H 0.864 1.0034 0.393 0.131 Uiso 1 calc . .
C41 C 0.7967(9) 1.004(3) 0.4912(7) 0.071(4) Uani 1 d . .
N42 N 0.7369(7) 1.010(2) 0.5215(6) 0.068(3) Uani 1 d . .
C43 C 0.7631(12) 1.075(3) 0.5775(8) 0.078(5) Uani 1 d . .
H43 H 0.7224 1.0779 0.5991 0.094 Uiso 1 calc . .
C44 C 0.8451(10) 1.137(3) 0.6058(8) 0.075(5) Uani 1 d . .
H44 H 0.8592 1.1941 0.6447 0.09 Uiso 1 calc . .
C45 C 0.9070(9) 1.118(3) 0.5792(8) 0.078(5) Uani 1 d . .
H45 H 0.9659 1.15 0.6008 0.094 Uiso 1 calc . .
C46 C 0.8852(10) 1.054(3) 0.5225(9) 0.086(7) Uani 1 d . .
H46 H 0.9281 1.0415 0.5029 0.103 Uiso 1 calc . .
O1 O 0.455(2) 0.242(4) 0.2794(13) 0.121(11) Uani 0.5 d A 1
O2 O 0.302(4) 0.150(10) 0.238(2) 0.21(2) Uiso 0.5 d B 2
O3 O 0.322(3) -0.002(7) 0.240(2) 0.145(14) Uiso 0.5 d C 1



#----------------------------------------------------------------------------#
#                   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 S1 2.263(4) 5_676 ?
Au1 S1 2.263(4) . ?
S1 C1 1.738(16) . ?
C1 N1 1.291(19) . ?
C1 N2 1.30(2) . ?
N1 H1A 0.88 . ?
N1 H1B 0.88 . ?
N2 N3 1.394(15) . ?
N2 H2 0.88 . ?
N3 C4 1.26(2) . ?
C4 C41 1.47(3) . ?
C4 C40 1.55(2) . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 N42 1.370(19) . ?
C41 C46 1.43(2) . ?
N42 C43 1.31(2) . ?
C43 C44 1.35(2) . ?
C43 H43 0.95 . ?
C44 C45 1.35(2) . ?
C44 H44 0.95 . ?
C45 C46 1.33(3) . ?
C45 H45 0.95 . ?
C46 H46 0.95 . ?

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
S1 Au1 S1 180 5_676 . ?
C1 S1 Au1 107.7(6) . . ?
N1 C1 N2 122.6(14) . . ?
N1 C1 S1 116.6(13) . . ?
N2 C1 S1 120.7(11) . . ?
C1 N1 H1A 120 . . ?
C1 N1 H1B 120 . . ?
H1A N1 H1B 120 . . ?
C1 N2 N3 118.0(13) . . ?
C1 N2 H2 121 . . ?
N3 N2 H2 121 . . ?
C4 N3 N2 119.3(14) . . ?
N3 C4 C41 129.5(15) . . ?
N3 C4 C40 114.0(16) . . ?
C41 C4 C40 116.4(16) . . ?
C4 C40 H40A 109.5 . . ?
C4 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C4 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N42 C41 C46 119.5(16) . . ?
N42 C41 C4 117.3(14) . . ?
C46 C41 C4 122.5(15) . . ?
C43 N42 C41 117.7(14) . . ?
N42 C43 C44 123.1(16) . . ?
N42 C43 H43 118.4 . . ?
C44 C43 H43 118.4 . . ?
C45 C44 C43 120.4(18) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C46 C45 C44 119.5(15) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C45 C46 C41 119.3(15) . . ?
C45 C46 H46 120.4 . . ?
C41 C46 H46 120.4 . . ?

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
N1 H1A Cl1 0.88 2.39 3.196(19) 152.5 2_655
N1 H1B Cl1 0.88 2.23 3.11(2) 171.8 .
N2 H2 N42 0.88 1.97 2.636(18) 131.2 .
C43 H43 S1 0.95 2.87 3.707(18) 147.1 5_676

####################################################################### 
# 
# 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_ah46c
_database_code_depnum_ccdc_archive 'CCDC 2079460'
loop_
_audit_author_name
_audit_author_address
'Alexandre N. Sobolev'
;Centre for Microscopy, Characterisation and Analysis, The University of Western Australia
Australia
;
_audit_update_record             
;
2021-04-22 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;

# Start Validation Reply Form

_vrf_PLAT971_ah46c               
;
PROBLEM: Check Calcd Resid. Dens.  0.98A   From N12             7.06 eA-3   
          
RESPONSE: This could not be modelled as it is too close to the atom.
;

_vrf_PLAT973_ah46c               
;
PROBLEM: Check Calcd Positive Resid. Density on       Au2       2.33 eA-3  
          
RESPONSE: No twinnig was observed.
;

#==============================================================================

# 6. CRYSTALLOGRAPHY

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H9 Au Cl N4 S, Au Cl2'
_chemical_formula_sum            'C8 H9 Au2 Cl3 N4 S'
_chemical_formula_weight         693.53

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   7.0766(2)
_cell_length_b                   12.4355(3)
_cell_length_c                   8.0835(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.355(4)
_cell_angle_gamma                90
_cell_volume                     711.34(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4698
_cell_measurement_theta_min      2.513
_cell_measurement_theta_max      30.407
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0304774339
_diffrn_orient_matrix_UB_12      -0.0273343527
_diffrn_orient_matrix_UB_13      0.0720464641
_diffrn_orient_matrix_UB_21      0.0106652034
_diffrn_orient_matrix_UB_22      -0.0499532463
_diffrn_orient_matrix_UB_23      -0.0413493952
_diffrn_orient_matrix_UB_31      0.0948810337
_diffrn_orient_matrix_UB_32      -0.0031494441
_diffrn_orient_matrix_UB_33      0.0283362188

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.238
_exptl_crystal_F_000             620
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.077
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.012
_exptl_absorpt_coefficient_mu    21.296
_shelx_estimated_absorpt_T_min   0.291
_shelx_estimated_absorpt_T_max   0.784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.46182
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Ruby
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_reflns_number            15052
_diffrn_reflns_av_unetI/netI     0.0787
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.520
_diffrn_reflns_theta_max         32.508
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4783
_reflns_number_gt                3893
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.868
_reflns_Friedel_fraction_max     0.897
_reflns_Friedel_fraction_full    0.999

_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2015/1 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0740P)²+7.4000P] 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_abs_structure_details 
;
 Flack x determined using 1442 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(12)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4783
_refine_ls_number_parameters     163
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1446
_refine_ls_wR_factor_gt          0.1311
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      0.998
_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_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 0.32818(10) 0.53577(7) 0.67156(10) 0.0227(2) Uani 1 1 d . . . . .
Cl1 Cl 0.4006(8) 0.6937(5) 0.8030(8) 0.0301(12) Uani 1 1 d . . . . .
Au2 Au 0.76128(10) 0.51443(5) 0.54967(11) 0.0264(2) Uani 1 1 d . . . . .
Cl21 Cl 0.6477(8) 0.4714(5) 0.2957(8) 0.0303(12) Uani 1 1 d . . . . .
Cl22 Cl 0.8896(7) 0.5473(5) 0.8024(7) 0.0307(12) Uani 1 1 d . . . . .
S1 S 0.4026(8) 0.4221(5) 0.8825(7) 0.0263(11) Uani 1 1 d . . . . .
N1 N 0.260(2) 0.4010(12) 0.5539(19) 0.014(3) Uani 1 1 d . U . . .
N2 N 0.271(2) 0.3036(16) 0.610(2) 0.021(3) Uani 1 1 d . . . . .
C2 C 0.337(3) 0.306(2) 0.777(3) 0.028(5) Uani 1 1 d . . . . .
N3 N 0.345(3) 0.2137(15) 0.857(2) 0.028(4) Uani 1 1 d . . . . .
H3A H 0.309624 0.153964 0.806924 0.034 Uiso 1 1 calc R U . . .
H3B H 0.385103 0.211725 0.959951 0.034 Uiso 1 1 calc R U . . .
C10 C 0.189(3) 0.4173(16) 0.402(3) 0.021(4) Uani 1 1 d . U . . .
C11 C 0.179(3) 0.536(2) 0.348(2) 0.024(4) Uani 1 1 d . U . . .
N12 N 0.244(2) 0.6064(17) 0.454(2) 0.025(4) Uani 1 1 d . U . . .
C13 C 0.237(3) 0.7111(16) 0.416(3) 0.023(4) Uani 1 1 d . . . . .
H13 H 0.271243 0.763380 0.496758 0.027 Uiso 1 1 calc R U . . .
C14 C 0.178(3) 0.744(2) 0.258(3) 0.031(5) Uani 1 1 d . . . . .
H14 H 0.181623 0.817507 0.228828 0.037 Uiso 1 1 calc R U . . .
C15 C 0.115(3) 0.6707(16) 0.146(3) 0.023(4) Uani 1 1 d . . . . .
H15 H 0.070942 0.692768 0.040160 0.028 Uiso 1 1 calc R U . . .
C16 C 0.116(3) 0.5596(16) 0.192(3) 0.027(5) Uani 1 1 d . . . . .
H16 H 0.075636 0.504998 0.117183 0.032 Uiso 1 1 calc R U . . .
C21 C 0.131(4) 0.3309(17) 0.296(3) 0.028(5) Uani 1 1 d . . . . .
H21A H 0.083732 0.360069 0.191649 0.042 Uiso 1 1 calc R U . . .
H21B H 0.239797 0.283902 0.274949 0.042 Uiso 1 1 calc R U . . .
H21C H 0.031460 0.289398 0.350364 0.042 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 N1 1.984(16) . ?
Au1 N12 2.054(19) . ?
Au1 S1 2.274(6) . ?
Au1 Cl1 2.290(5) . ?
Au1 Au2 3.2361(10) . ?
Au2 Cl21 2.264(6) . ?
Au2 Cl22 2.268(6) . ?
S1 C2 1.74(3) . ?
N1 N2 1.30(2) . ?
N1 C10 1.34(2) . ?
N2 C2 1.43(3) . ?
C2 N3 1.31(3) . ?
N3 H3A 0.8800 . ?
N3 H3B 0.8800 . ?
C10 C21 1.43(3) . ?
C10 C11 1.54(3) . ?
C11 N12 1.30(3) . ?
C11 C16 1.37(3) . ?
N12 C13 1.34(3) . ?
C13 C14 1.40(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.35(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.43(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

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 Au1 N12 83.2(7) . . ?
N1 Au1 S1 83.6(5) . . ?
N12 Au1 S1 166.8(6) . . ?
N1 Au1 Cl1 178.4(5) . . ?
N12 Au1 Cl1 95.4(6) . . ?
S1 Au1 Cl1 97.8(2) . . ?
N1 Au1 Au2 90.7(4) . . ?
N12 Au1 Au2 92.5(5) . . ?
S1 Au1 Au2 87.82(15) . . ?
Cl1 Au1 Au2 90.11(15) . . ?
Cl21 Au2 Cl22 175.9(2) . . ?
Cl21 Au2 Au1 87.93(14) . . ?
Cl22 Au2 Au1 94.92(14) . . ?
C2 S1 Au1 95.2(8) . . ?
N2 N1 C10 119.0(16) . . ?
N2 N1 Au1 127.4(12) . . ?
C10 N1 Au1 113.6(13) . . ?
N1 N2 C2 109.5(17) . . ?
N3 C2 N2 117(2) . . ?
N3 C2 S1 118.4(18) . . ?
N2 C2 S1 124.2(17) . . ?
C2 N3 H3A 120.0 . . ?
C2 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
N1 C10 C21 122.5(19) . . ?
N1 C10 C11 114.9(18) . . ?
C21 C10 C11 122.5(18) . . ?
N12 C11 C16 125(2) . . ?
N12 C11 C10 116.4(18) . . ?
C16 C11 C10 119(2) . . ?
C11 N12 C13 120(2) . . ?
C11 N12 Au1 111.8(16) . . ?
C13 N12 Au1 128.3(17) . . ?
N12 C13 C14 120(2) . . ?
N12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 121(2) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 118(2) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
C11 C16 C15 117(2) . . ?
C11 C16 H16 121.7 . . ?
C15 C16 H16 121.7 . . ?
C10 C21 H21A 109.5 . . ?
C10 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C10 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
C10 N1 N2 C2 -175.8(16) . . . . ?
Au1 N1 N2 C2 1(2) . . . . ?
N1 N2 C2 N3 175.9(19) . . . . ?
N1 N2 C2 S1 -2(2) . . . . ?
Au1 S1 C2 N3 -176.0(17) . . . . ?
Au1 S1 C2 N2 2.4(17) . . . . ?
N2 N1 C10 C21 -3(3) . . . . ?
Au1 N1 C10 C21 179.9(16) . . . . ?
N2 N1 C10 C11 178.7(16) . . . . ?
Au1 N1 C10 C11 1(2) . . . . ?
N1 C10 C11 N12 1(3) . . . . ?
C21 C10 C11 N12 -177(2) . . . . ?
N1 C10 C11 C16 177.0(18) . . . . ?
C21 C10 C11 C16 -1(3) . . . . ?
C16 C11 N12 C13 6(3) . . . . ?
C10 C11 N12 C13 -178.8(17) . . . . ?
C16 C11 N12 Au1 -178.7(16) . . . . ?
C10 C11 N12 Au1 -3(2) . . . . ?
C11 N12 C13 C14 -7(3) . . . . ?
Au1 N12 C13 C14 178.9(15) . . . . ?
N12 C13 C14 C15 5(3) . . . . ?
C13 C14 C15 C16 -2(3) . . . . ?
N12 C11 C16 C15 -3(3) . . . . ?
C10 C11 C16 C15 -178.2(17) . . . . ?
C14 C15 C16 C11 1(3) . . . . ?

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 Cl21 0.88 2.44 3.26(2) 155.1 2_646 yes
N3 H3B Cl1 0.88 2.45 3.29(2) 160.1 2_647 yes
C13 H13 Cl1 0.95 2.77 3.33(2) 118.7 . yes
C14 H14 Cl22 0.95 2.91 3.84(3) 165.0 2_656 yes
C16 H16 Cl22 0.95 2.91 3.53(3) 123.9 1_454 yes
C21 H21B Cl1 0.98 2.85 3.81(2) 166.5 2_646 yes

_refine_diff_density_max         8.038
_refine_diff_density_min         -2.417
_refine_diff_density_rms         0.405

####################################################################### 
# 
# 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_ah40b_tricl
_database_code_depnum_ccdc_archive 'CCDC 2079459'
loop_
_audit_author_name
_audit_author_address
'Alexandre N. Sobolev'
;Centre for Microscopy, Characterisation and Analysis, The University of Western Australia
Australia
;
_audit_update_record             
;
2021-04-22 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;

# Start Validation Reply Form

_vrf_PLAT973_ah40b_tricl         
;
PROBLEM: Check Calcd Positive Resid. Density on       Au1       2.31 eA-3  
          
RESPONSE: This could not be modelled as it is too close to the atom
          and no twinnig was observed.
;

#==============================================================================

# 6. CRYSTALLOGRAPHY

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H10 Au Cl N4 S, Cl, C H4 O'
_chemical_formula_sum            'C9 H14 Au Cl2 N4 O S'
_chemical_formula_weight         494.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   7.3584(3)
_cell_length_b                   7.8336(3)
_cell_length_c                   12.6006(4)
_cell_angle_alpha                99.299(3)
_cell_angle_beta                 90.361(3)
_cell_angle_gamma                92.429(3)
_cell_volume                     716.08(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3958
_cell_measurement_theta_min      2.614
_cell_measurement_theta_max      29.925
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0676056
_diffrn_orient_matrix_UB_12      0.0682712
_diffrn_orient_matrix_UB_13      0.0081817
_diffrn_orient_matrix_UB_21      0.0179514
_diffrn_orient_matrix_UB_22      -0.0183758
_diffrn_orient_matrix_UB_23      0.0522692
_diffrn_orient_matrix_UB_31      0.0664621
_diffrn_orient_matrix_UB_32      -0.0586182
_diffrn_orient_matrix_UB_33      -0.0213358

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.292
_exptl_crystal_F_000             466
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.088
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.043
_exptl_absorpt_coefficient_mu    10.784
_shelx_estimated_absorpt_T_min   0.450
_shelx_estimated_absorpt_T_max   0.654
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.538
_exptl_absorpt_correction_T_max  0.713
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur-S'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0009
_diffrn_reflns_number            14990
_diffrn_reflns_av_unetI/netI     0.0897
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.637
_diffrn_reflns_theta_max         32.256
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4729
_reflns_number_gt                3622
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2015/1 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0300P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4729
_refine_ls_number_parameters     181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.0913
_refine_ls_wR_factor_gt          0.0781
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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 0.60439(3) 0.96211(3) 0.86816(2) 0.01967(8) Uani 1 1 d . . . . .
S1 S 0.4579(2) 0.70318(19) 0.81766(12) 0.0200(3) Uani 1 1 d . . . . .
Cl1 Cl 0.7609(3) 1.2163(2) 0.92907(13) 0.0301(4) Uani 1 1 d . . . . .
C1 C 0.4047(8) 0.6803(7) 0.6837(5) 0.0165(12) Uani 1 1 d . . . . .
N2 N 0.3253(8) 0.5243(7) 0.6419(4) 0.0189(11) Uani 1 1 d . . . . .
H2 H 0.307(11) 0.462(10) 0.674(6) 0.04(3) Uiso 1 1 d . . . . .
N3 N 0.2684(7) 0.4963(6) 0.5371(4) 0.0173(10) Uani 1 1 d . . . . .
C4 C 0.1909(8) 0.3486(7) 0.4970(5) 0.0158(12) Uani 1 1 d . . . . .
N10 N 0.4311(8) 0.7977(7) 0.6224(5) 0.0210(12) Uani 1 1 d . . . . .
H10A H 0.400(11) 0.783(10) 0.563(7) 0.04(2) Uiso 1 1 d . . . . .
H10B H 0.465(12) 0.895(11) 0.648(7) 0.05(3) Uiso 1 1 d . . . . .
C40 C 0.1502(9) 0.1962(8) 0.5533(5) 0.0212(13) Uani 1 1 d . . . . .
H40A H 0.193866 0.223591 0.627959 0.032 Uiso 1 1 calc R U . . .
H40B H 0.211564 0.095193 0.516402 0.032 Uiso 1 1 calc R U . . .
H40C H 0.018589 0.170660 0.552058 0.032 Uiso 1 1 calc R U . . .
C41 C 0.1328(8) 0.3349(7) 0.3843(5) 0.0153(11) Uani 1 1 d . . . . .
N42 N 0.1626(7) 0.4748(6) 0.3344(4) 0.0193(11) Uani 1 1 d . . . . .
C43 C 0.1106(9) 0.4761(8) 0.2328(5) 0.0214(13) Uani 1 1 d . . . . .
H43 H 0.134894 0.577011 0.201482 0.026 Uiso 1 1 calc R U . . .
C44 C 0.0229(9) 0.3348(8) 0.1731(5) 0.0227(14) Uani 1 1 d . . . . .
H44 H -0.017516 0.338032 0.101700 0.027 Uiso 1 1 calc R U . . .
C45 C -0.0053(9) 0.1878(8) 0.2189(5) 0.0252(14) Uani 1 1 d . . . . .
H45 H -0.061429 0.086694 0.177856 0.030 Uiso 1 1 calc R U . . .
C46 C 0.0480(8) 0.1868(8) 0.3251(5) 0.0201(13) Uani 1 1 d . . . . .
H46 H 0.026811 0.085979 0.356926 0.024 Uiso 1 1 calc R U . . .
Cl2 Cl 0.6457(2) 0.17063(18) 0.62476(12) 0.0210(3) Uani 1 1 d . . . . .
O01 O 0.3236(8) 0.2819(6) 0.7936(4) 0.0275(11) Uani 1 1 d . . . . .
H01 H 0.405(11) 0.241(10) 0.783(7) 0.03(3) Uiso 1 1 d . . . . .
C01 C 0.2781(11) 0.3133(9) 0.9046(5) 0.0330(17) Uani 1 1 d . . . . .
H01A H 0.147565 0.332042 0.911584 0.050 Uiso 1 1 calc R U . . .
H01B H 0.347211 0.416352 0.940608 0.050 Uiso 1 1 calc R U . . .
H01C H 0.308133 0.213145 0.937856 0.050 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 S1 2.2515(15) . ?
Au1 Cl1 2.2764(15) . ?
S1 C1 1.709(6) . ?
C1 N10 1.303(8) . ?
C1 N2 1.356(7) . ?
N2 N3 1.364(7) . ?
N2 H2 0.69(8) . ?
N3 C4 1.292(7) . ?
C4 C41 1.467(8) . ?
C4 C40 1.505(8) . ?
N10 H10A 0.77(8) . ?
N10 H10B 0.81(8) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 N42 1.360(7) . ?
C41 C46 1.394(8) . ?
N42 C43 1.335(8) . ?
C43 C44 1.368(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.378(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.394(9) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
O01 C01 1.424(8) . ?
O01 H01 0.70(8) . ?
C01 H01A 0.9800 . ?
C01 H01B 0.9800 . ?
C01 H01C 0.9800 . ?

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
S1 Au1 Cl1 175.98(6) . . ?
C1 S1 Au1 108.7(2) . . ?
N10 C1 N2 119.7(6) . . ?
N10 C1 S1 126.0(5) . . ?
N2 C1 S1 114.4(4) . . ?
C1 N2 N3 119.0(5) . . ?
C1 N2 H2 121(7) . . ?
N3 N2 H2 120(7) . . ?
C4 N3 N2 119.3(5) . . ?
N3 C4 C41 114.4(5) . . ?
N3 C4 C40 127.6(5) . . ?
C41 C4 C40 118.0(5) . . ?
C1 N10 H10A 122(6) . . ?
C1 N10 H10B 120(6) . . ?
H10A N10 H10B 117(8) . . ?
C4 C40 H40A 109.5 . . ?
C4 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C4 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N42 C41 C46 117.9(5) . . ?
N42 C41 C4 118.2(5) . . ?
C46 C41 C4 123.9(5) . . ?
C43 N42 C41 122.6(5) . . ?
N42 C43 C44 121.2(6) . . ?
N42 C43 H43 119.4 . . ?
C44 C43 H43 119.4 . . ?
C43 C44 C45 118.4(6) . . ?
C43 C44 H44 120.8 . . ?
C45 C44 H44 120.8 . . ?
C44 C45 C46 120.3(6) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C41 119.5(6) . . ?
C45 C46 H46 120.2 . . ?
C41 C46 H46 120.2 . . ?
C01 O01 H01 114(7) . . ?
O01 C01 H01A 109.5 . . ?
O01 C01 H01B 109.5 . . ?
H01A C01 H01B 109.5 . . ?
O01 C01 H01C 109.5 . . ?
H01A C01 H01C 109.5 . . ?
H01B C01 H01C 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 N10 -4.9(6) . . . . ?
Au1 S1 C1 N2 176.2(4) . . . . ?
N10 C1 N2 N3 -2.5(9) . . . . ?
S1 C1 N2 N3 176.4(4) . . . . ?
C1 N2 N3 C4 -179.3(6) . . . . ?
N2 N3 C4 C41 179.0(5) . . . . ?
N2 N3 C4 C40 1.0(10) . . . . ?
N3 C4 C41 N42 -0.8(8) . . . . ?
C40 C4 C41 N42 177.3(5) . . . . ?
N3 C4 C41 C46 179.4(6) . . . . ?
C40 C4 C41 C46 -2.4(9) . . . . ?
C46 C41 N42 C43 1.4(9) . . . . ?
C4 C41 N42 C43 -178.4(6) . . . . ?
C41 N42 C43 C44 0.2(10) . . . . ?
N42 C43 C44 C45 -2.2(10) . . . . ?
C43 C44 C45 C46 2.6(10) . . . . ?
C44 C45 C46 C41 -1.0(10) . . . . ?
N42 C41 C46 C45 -1.0(9) . . . . ?
C4 C41 C46 C45 178.7(6) . . . . ?

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
N2 H2 O01 0.69(8) 2.23(8) 2.904(7) 165(9) . yes
N10 H10A Cl2 0.77(8) 2.48(8) 3.213(6) 161(8) 2_666 yes
N10 H10B Cl2 0.81(8) 2.55(8) 3.257(6) 147(8) 1_565 yes
C40 H40A O01 0.98 2.26 3.236(8) 174.1 . yes
C40 H40B Cl2 0.98 2.76 3.725(7) 168.3 2_656 yes
C40 H40C Cl2 0.98 2.90 3.830(7) 159.2 1_455 yes
C43 H43 Cl1 0.95 2.59 3.504(6) 162.7 2_676 yes
C44 H44 Cl1 0.95 2.73 3.589(6) 150.8 1_444 yes
O01 H01 Cl2 0.70(8) 2.68(8) 3.247(6) 140(8) . yes
C01 H01A Cl1 0.98 2.97 3.873(8) 153.7 1_445 yes
C01 H01B S1 0.98 3.02 3.610(7) 120.2 . yes

_refine_diff_density_max         3.583
_refine_diff_density_min         -2.091
_refine_diff_density_rms         0.305

