# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# 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_aap_0m
_database_code_depnum_ccdc_archive 'CCDC 2218852'
loop_
_audit_author_name
_audit_author_address
'Dr. Dinda'
;Utkal University, Bhubaneswar, India
India
;
_audit_update_record             
;
2024-08-14 deposited with the CCDC.	2024-08-19 downloaded from the CCDC.
;
_audit_creation_date             2023-05-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H13 Au Cl2 N3, Au Cl4'
_chemical_formula_sum            'C14 H13 Au2 Cl6 N3'
_chemical_formula_weight         829.91
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   17.5971(5)
_cell_length_b                   7.7989(2)
_cell_length_c                   15.1023(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.6220(10)
_cell_angle_gamma                90
_cell_volume                     2037.09(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.87
_shelx_estimated_absorpt_T_max   0.286
_shelx_estimated_absorpt_T_min   0.243
_exptl_absorpt_coefficient_mu    15.178
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1405 before and 0.0561 after correction.
The Ratio of minimum to maximum transmission is 0.4513.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'light white'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.706
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24453
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_min         2.865
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3999
_reflns_number_total             4641
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.855
_refine_diff_density_min         -1.544
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4641
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0300
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0183P)²+10.4721P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0667
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C14(H14), C13(H13), C5(H5), C12(H12), C4(H4), C2(H2), C3(H3)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.62985(2) 0.50206(3) 0.28219(2) 0.03231(7) Uani 1 1 d . . . . .
Au2 Au 0.19290(2) 0.58482(3) 0.13954(2) 0.04029(8) Uani 1 1 d . . . . .
Cl2 Cl 0.50233(9) 0.4392(2) 0.22191(11) 0.0460(4) Uani 1 1 d . . . . .
Cl1 Cl 0.64850(11) 0.5746(3) 0.14301(11) 0.0547(4) Uani 1 1 d . . . . .
Cl4 Cl 0.17415(12) 0.4596(3) 0.26988(14) 0.0669(5) Uani 1 1 d . . . . .
Cl3 Cl 0.32267(10) 0.5655(3) 0.19001(14) 0.0667(5) Uani 1 1 d . . . . .
Cl5 Cl 0.06380(11) 0.5967(4) 0.08961(17) 0.0805(7) Uani 1 1 d . . . . .
Cl6 Cl 0.21358(15) 0.7082(3) 0.00924(13) 0.0787(7) Uani 1 1 d . . . . .
N1 N 0.6113(3) 0.4432(6) 0.4093(3) 0.0316(10) Uani 1 1 d . . . . .
N2 N 0.7556(3) 0.6372(7) 0.4183(3) 0.0383(11) Uani 1 1 d . . . . .
C1 C 0.7385(4) 0.5597(8) 0.3367(4) 0.0382(13) Uani 1 1 d . . . . .
N3 N 0.8082(3) 0.5336(6) 0.3115(3) 0.0370(11) Uani 1 1 d . . . . .
C10 C 0.6451(3) 0.5365(8) 0.4814(4) 0.0331(12) Uani 1 1 d . . . . .
C11 C 0.6319(4) 0.4946(8) 0.5658(4) 0.0407(14) Uani 1 1 d . . . . .
H11 H 0.655419 0.557480 0.615671 0.049 Uiso 1 1 calc R U . . .
C14 C 0.5657(3) 0.3091(8) 0.4197(4) 0.0370(13) Uani 1 1 d . . . . .
H14 H 0.543872 0.244294 0.369784 0.044 Uiso 1 1 calc R U . . .
C13 C 0.5510(4) 0.2670(8) 0.5030(4) 0.0410(14) Uani 1 1 d . . . . .
H13 H 0.518598 0.175267 0.509297 0.049 Uiso 1 1 calc R U . . .
C7 C 0.8336(4) 0.6628(9) 0.4457(4) 0.0420(14) Uani 1 1 d . . . . .
C9 C 0.6938(4) 0.6886(9) 0.4666(4) 0.0432(15) Uani 1 1 d . . . . .
H9A H 0.661488 0.774895 0.431913 0.052 Uiso 1 1 calc R U . . .
H9B H 0.716518 0.738384 0.524258 0.052 Uiso 1 1 calc R U . . .
C5 C 0.9449(4) 0.5911(11) 0.3634(6) 0.061(2) Uani 1 1 d . . . . .
H5 H 0.984940 0.635828 0.406057 0.074 Uiso 1 1 calc R U . . .
C12 C 0.5839(4) 0.3598(9) 0.5765(4) 0.0472(16) Uani 1 1 d . . . . .
H12 H 0.574026 0.332475 0.633244 0.057 Uiso 1 1 calc R U . . .
C6 C 0.8670(4) 0.5998(9) 0.3780(4) 0.0436(15) Uani 1 1 d . . . . .
C8 C 0.8695(4) 0.7404(11) 0.5345(4) 0.0577(19) Uani 1 1 d . . . . .
H8A H 0.843805 0.846240 0.542798 0.087 Uiso 1 1 calc R U . . .
H8B H 0.923281 0.762238 0.535187 0.087 Uiso 1 1 calc R U . . .
H8C H 0.864307 0.662553 0.582218 0.087 Uiso 1 1 calc R U . . .
C4 C 0.9601(5) 0.5191(12) 0.2890(6) 0.069(2) Uani 1 1 d . . . . .
H4 H 1.010641 0.514928 0.278878 0.083 Uiso 1 1 calc R U . . .
C2 C 0.8249(4) 0.4550(9) 0.2347(5) 0.0489(16) Uani 1 1 d . . . . .
H2 H 0.785752 0.408296 0.191560 0.059 Uiso 1 1 calc R U . . .
C3 C 0.8987(5) 0.4483(11) 0.2245(5) 0.061(2) Uani 1 1 d . . . . .
H3 H 0.910466 0.395443 0.173447 0.073 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 Cl2 2.3133(15) . ?
Au1 Cl1 2.2583(16) . ?
Au1 N1 2.058(5) . ?
Au1 C1 1.988(6) . ?
Au2 Cl4 2.275(2) . ?
Au2 Cl3 2.2751(18) . ?
Au2 Cl5 2.2598(19) . ?
Au2 Cl6 2.279(2) . ?
N1 C10 1.352(7) . ?
N1 C14 1.345(7) . ?
N2 C1 1.356(7) . ?
N2 C7 1.373(8) . ?
N2 C9 1.473(7) . ?
C1 N3 1.364(8) . ?
N3 C6 1.402(8) . ?
N3 C2 1.391(8) . ?
C10 C11 1.376(8) . ?
C10 C9 1.504(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.377(9) . ?
C14 H14 0.9300 . ?
C14 C13 1.370(8) . ?
C13 H13 0.9300 . ?
C13 C12 1.362(9) . ?
C7 C6 1.362(9) . ?
C7 C8 1.500(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C5 H5 0.9300 . ?
C5 C6 1.429(9) . ?
C5 C4 1.327(12) . ?
C12 H12 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C4 H4 0.9300 . ?
C4 C3 1.426(12) . ?
C2 H2 0.9300 . ?
C2 C3 1.338(10) . ?
C3 H3 0.9300 . ?

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
Cl1 Au1 Cl2 89.06(6) . . ?
N1 Au1 Cl2 90.62(13) . . ?
N1 Au1 Cl1 178.23(14) . . ?
C1 Au1 Cl2 178.43(18) . . ?
C1 Au1 Cl1 92.00(17) . . ?
C1 Au1 N1 88.3(2) . . ?
Cl4 Au2 Cl3 88.76(7) . . ?
Cl4 Au2 Cl6 179.09(9) . . ?
Cl3 Au2 Cl6 90.41(8) . . ?
Cl5 Au2 Cl4 90.52(9) . . ?
Cl5 Au2 Cl3 178.54(9) . . ?
Cl5 Au2 Cl6 90.30(9) . . ?
C10 N1 Au1 120.6(4) . . ?
C14 N1 Au1 118.9(4) . . ?
C14 N1 C10 120.5(5) . . ?
C1 N2 C7 112.4(5) . . ?
C1 N2 C9 120.8(5) . . ?
C7 N2 C9 126.8(5) . . ?
N2 C1 Au1 120.8(4) . . ?
N2 C1 N3 105.0(5) . . ?
N3 C1 Au1 134.1(4) . . ?
C1 N3 C6 109.2(5) . . ?
C1 N3 C2 129.6(6) . . ?
C2 N3 C6 121.2(5) . . ?
N1 C10 C11 119.5(5) . . ?
N1 C10 C9 118.8(5) . . ?
C11 C10 C9 121.6(5) . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(6) . . ?
C12 C11 H11 119.9 . . ?
N1 C14 H14 119.6 . . ?
N1 C14 C13 120.8(6) . . ?
C13 C14 H14 119.6 . . ?
C14 C13 H13 120.1 . . ?
C12 C13 C14 119.8(6) . . ?
C12 C13 H13 120.1 . . ?
N2 C7 C8 124.1(6) . . ?
C6 C7 N2 105.5(5) . . ?
C6 C7 C8 130.4(6) . . ?
N2 C9 C10 110.6(5) . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 119.9(8) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.2(6) . . ?
C13 C12 H12 120.4 . . ?
N3 C6 C5 118.4(6) . . ?
C7 C6 N3 107.8(5) . . ?
C7 C6 C5 133.8(7) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C4 H4 120.1 . . ?
C5 C4 C3 119.8(7) . . ?
C3 C4 H4 120.1 . . ?
N3 C2 H2 120.9 . . ?
C3 C2 N3 118.2(7) . . ?
C3 C2 H2 120.9 . . ?
C4 C3 H3 118.8 . . ?
C2 C3 C4 122.4(7) . . ?
C2 C3 H3 118.8 . . ?

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 N1 C10 C11 -179.9(4) . . . . ?
Au1 N1 C10 C9 2.5(7) . . . . ?
Au1 N1 C14 C13 -179.1(4) . . . . ?
Au1 C1 N3 C6 -178.9(5) . . . . ?
Au1 C1 N3 C2 0.6(11) . . . . ?
N1 C10 C11 C12 -0.8(9) . . . . ?
N1 C10 C9 N2 -55.8(7) . . . . ?
N1 C14 C13 C12 -1.1(9) . . . . ?
N2 C1 N3 C6 -1.3(7) . . . . ?
N2 C1 N3 C2 178.2(6) . . . . ?
N2 C7 C6 N3 -1.2(7) . . . . ?
N2 C7 C6 C5 178.1(8) . . . . ?
C1 N2 C7 C6 0.5(8) . . . . ?
C1 N2 C7 C8 -177.9(6) . . . . ?
C1 N2 C9 C10 57.4(8) . . . . ?
C1 N3 C6 C7 1.6(7) . . . . ?
C1 N3 C6 C5 -177.9(6) . . . . ?
C1 N3 C2 C3 178.7(7) . . . . ?
N3 C2 C3 C4 -0.3(12) . . . . ?
C10 N1 C14 C13 1.6(9) . . . . ?
C10 C11 C12 C13 1.2(10) . . . . ?
C11 C10 C9 N2 126.7(6) . . . . ?
C14 N1 C10 C11 -0.7(8) . . . . ?
C14 N1 C10 C9 -178.2(5) . . . . ?
C14 C13 C12 C11 -0.3(10) . . . . ?
C7 N2 C1 Au1 178.5(4) . . . . ?
C7 N2 C1 N3 0.5(7) . . . . ?
C7 N2 C9 C10 -124.5(6) . . . . ?
C9 N2 C1 Au1 -3.1(8) . . . . ?
C9 N2 C1 N3 178.9(5) . . . . ?
C9 N2 C7 C6 -177.8(6) . . . . ?
C9 N2 C7 C8 3.8(10) . . . . ?
C9 C10 C11 C12 176.7(6) . . . . ?
C5 C4 C3 C2 1.8(13) . . . . ?
C6 N3 C2 C3 -1.9(10) . . . . ?
C6 C5 C4 C3 -1.0(13) . . . . ?
C8 C7 C6 N3 177.0(7) . . . . ?
C8 C7 C6 C5 -3.7(14) . . . . ?
C4 C5 C6 N3 -1.1(11) . . . . ?
C4 C5 C6 C7 179.6(8) . . . . ?
C2 N3 C6 C7 -177.9(6) . . . . ?
C2 N3 C6 C5 2.6(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
