# Supplementary Information (SI) for RSC Medicinal Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_AuL3_b
_database_code_depnum_ccdc_archive 'CCDC 2432303'
loop_
_audit_author_name
_audit_author_address
'HIMANSHU SONKER'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2025-03-19 deposited with the CCDC.	2025-06-17 downloaded from the CCDC.
;
_audit_creation_date             2025-02-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.17 svn.r577a77a9 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H40 Au Cl N2'
_chemical_formula_sum            'C47 H40 Au Cl N2'
_chemical_formula_weight         865.22
_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_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                   18.8209(5)
_cell_length_b                   18.3643(5)
_cell_length_c                   21.8306(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7545.4(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9061
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   0.690
_shelx_estimated_absorpt_T_min   0.604
_exptl_absorpt_coefficient_mu    4.006
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5651
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1234 before and 0.0650 after correction.
The Ratio of minimum to maximum transmission is 0.7578.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            118220
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.356
_diffrn_reflns_theta_min         2.639
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7332
_reflns_number_total             9388
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.552
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         9388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0245
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0083P)²+16.4924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0460
_refine_ls_wR_factor_ref         0.0542
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C18(H18), C31(H31)
1.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C14(H14), C2(H2), C16(H16), C9(H9), C20(H20), C39(H39), C37(H37),
 C22(H22), C29(H29), C23(H23), C35(H35), C10(H10), C8(H8), C4(H4), C26(H26),
 C28(H28), C40(H40), C36(H36), C42(H42), C27(H27), C21(H21), C24(H24), C30(H30),
  C5(H5), C41(H41), C43(H43), C34(H34), C33(H33)
1.c Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C46(H46A,H46B,H46C), C45(H45A,H45B,H45C)
;
_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 0.21722(2) 0.29200(2) 0.34775(2) 0.01574(3) Uani 1 1 d . . . . .
Cl1 Cl 0.21627(4) 0.19060(4) 0.28890(4) 0.02596(16) Uani 1 1 d . . . . .
N1 N 0.27805(12) 0.38852(12) 0.44152(10) 0.0154(5) Uani 1 1 d . . . . .
N2 N 0.19748(12) 0.44918(13) 0.39363(11) 0.0168(5) Uani 1 1 d . . . . .
C7 C 0.06425(18) 0.57211(18) 0.32381(15) 0.0272(7) Uani 1 1 d . . . . .
H7 H 0.050521 0.621820 0.326059 0.033 Uiso 1 1 calc R U . . .
C25 C 0.24986(17) 0.36524(16) 0.60314(13) 0.0207(6) Uani 1 1 d . . . . .
C14 C 0.35821(15) 0.24254(16) 0.53653(13) 0.0193(6) Uani 1 1 d . . . . .
H14 H 0.348541 0.217608 0.573735 0.023 Uiso 1 1 calc R U . . .
C18 C 0.24160(16) 0.31045(16) 0.55138(13) 0.0190(6) Uani 1 1 d . . . . .
H18 H 0.207477 0.332314 0.521464 0.023 Uiso 1 1 calc R U . . .
C38 C 0.42226(16) 0.42996(16) 0.37381(14) 0.0210(6) Uani 1 1 d . . . . .
C2 C 0.27964(16) 0.45785(15) 0.46610(13) 0.0182(6) Uani 1 1 d . . . . .
H2 H 0.310042 0.474740 0.497796 0.022 Uiso 1 1 calc R U . . .
C13 C 0.31003(15) 0.29517(16) 0.51603(13) 0.0170(5) Uani 1 1 d . . . . .
C16 C 0.43149(15) 0.26099(16) 0.44884(13) 0.0188(6) Uani 1 1 d . . . . .
H16 H 0.472459 0.248727 0.425608 0.023 Uiso 1 1 calc R U . . .
C9 C 0.04784(17) 0.45338(18) 0.28180(14) 0.0254(7) Uani 1 1 d . . . . .
H9 H 0.022804 0.421506 0.255173 0.031 Uiso 1 1 calc R U . . .
C20 C 0.21918(16) 0.21030(17) 0.62990(14) 0.0241(6) Uani 1 1 d . . . . .
H20 H 0.241802 0.239112 0.660333 0.029 Uiso 1 1 calc R U . . .
C11 C 0.14040(15) 0.47339(15) 0.35541(13) 0.0176(6) Uani 1 1 d . . . . .
C1 C 0.22786(14) 0.38187(15) 0.39725(12) 0.0161(6) Uani 1 1 d . . . . .
C19 C 0.20957(15) 0.23791(16) 0.57157(14) 0.0200(6) Uani 1 1 d . . . . .
C15 C 0.41973(15) 0.22543(15) 0.50437(13) 0.0181(6) Uani 1 1 d . . . . .
C39 C 0.38845(18) 0.48597(19) 0.34225(17) 0.0342(8) Uani 1 1 d . . . . .
H39 H 0.350911 0.474769 0.314727 0.041 Uiso 1 1 calc R U . . .
C32 C 0.44258(15) 0.30850(16) 0.31991(13) 0.0183(6) Uani 1 1 d . . . . .
C17 C 0.38531(15) 0.31385(15) 0.42618(13) 0.0170(6) Uani 1 1 d . . . . .
C37 C 0.51651(16) 0.30337(16) 0.32443(14) 0.0214(6) Uani 1 1 d . . . . .
H37 H 0.540586 0.328490 0.356308 0.026 Uiso 1 1 calc R U . . .
C22 C 0.16111(18) 0.09880(17) 0.60044(17) 0.0305(8) Uani 1 1 d . . . . .
H22 H 0.145542 0.050936 0.610060 0.037 Uiso 1 1 calc R U . . .
C6 C 0.12151(16) 0.54753(17) 0.35967(13) 0.0220(6) Uani 1 1 d . . . . .
C29 C 0.3186(2) 0.42867(19) 0.67997(16) 0.0328(8) Uani 1 1 d . . . . .
H29 H 0.363302 0.438451 0.698426 0.039 Uiso 1 1 calc R U . . .
C23 C 0.14919(17) 0.12726(18) 0.54262(16) 0.0289(7) Uani 1 1 d . . . . .
H23 H 0.124401 0.099416 0.512810 0.035 Uiso 1 1 calc R U . . .
C35 C 0.52101(18) 0.22661(17) 0.23586(15) 0.0270(7) Uani 1 1 d . . . . .
H35 H 0.547620 0.198992 0.207090 0.032 Uiso 1 1 calc R U . . .
C3 C 0.22935(15) 0.49714(15) 0.43617(13) 0.0189(6) Uani 1 1 d . . . . .
C10 C 0.10399(16) 0.42684(17) 0.31632(13) 0.0213(6) Uani 1 1 d . . . . .
H10 H 0.117470 0.377118 0.313255 0.026 Uiso 1 1 calc R U . . .
C8 C 0.02776(17) 0.52601(19) 0.28566(15) 0.0281(7) Uani 1 1 d . . . . .
H8 H -0.010994 0.543644 0.262045 0.034 Uiso 1 1 calc R U . . .
C4 C 0.20936(17) 0.57208(16) 0.43815(15) 0.0255(7) Uani 1 1 d . . . . .
H4 H 0.231748 0.604453 0.466077 0.031 Uiso 1 1 calc R U . . .
C26 C 0.18955(19) 0.40021(18) 0.62578(16) 0.0308(8) Uani 1 1 d . . . . .
H26 H 0.144692 0.390785 0.607469 0.037 Uiso 1 1 calc R U . . .
C28 C 0.2585(2) 0.46194(18) 0.70209(15) 0.0346(8) Uani 1 1 d . . . . .
H28 H 0.261362 0.493998 0.736149 0.042 Uiso 1 1 calc R U . . .
C40 C 0.4088(2) 0.5578(2) 0.3504(2) 0.0451(11) Uani 1 1 d . . . . .
H40 H 0.384604 0.595492 0.329129 0.054 Uiso 1 1 calc R U . . .
C36 C 0.55508(17) 0.26209(17) 0.28301(14) 0.0249(7) Uani 1 1 d . . . . .
H36 H 0.605191 0.258260 0.287161 0.030 Uiso 1 1 calc R U . . .
C42 C 0.4984(2) 0.51964(19) 0.42087(17) 0.0369(9) Uani 1 1 d . . . . .
H42 H 0.536857 0.531094 0.447364 0.044 Uiso 1 1 calc R U . . .
C27 C 0.1938(2) 0.44842(19) 0.67446(17) 0.0359(8) Uani 1 1 d . . . . .
H27 H 0.152181 0.472205 0.688832 0.043 Uiso 1 1 calc R U . . .
C21 C 0.19574(17) 0.14019(18) 0.64422(16) 0.0297(7) Uani 1 1 d . . . . .
H21 H 0.203573 0.120887 0.684028 0.036 Uiso 1 1 calc R U . . .
C24 C 0.17347(16) 0.19642(16) 0.52831(14) 0.0227(6) Uani 1 1 d . . . . .
H24 H 0.165381 0.215703 0.488540 0.027 Uiso 1 1 calc R U . . .
C30 C 0.31449(18) 0.38070(18) 0.63065(15) 0.0268(7) Uani 1 1 d . . . . .
H30 H 0.356542 0.358294 0.615685 0.032 Uiso 1 1 calc R U . . .
C5 C 0.15888(18) 0.59611(17) 0.40033(15) 0.0272(7) Uani 1 1 d . . . . .
H5 H 0.147269 0.646454 0.400177 0.033 Uiso 1 1 calc R U . . .
C41 C 0.4639(2) 0.57466(19) 0.38921(19) 0.0442(11) Uani 1 1 d . . . . .
H41 H 0.478215 0.623882 0.394327 0.053 Uiso 1 1 calc R U . . .
C43 C 0.47681(18) 0.44757(17) 0.41387(15) 0.0268(7) Uani 1 1 d . . . . .
H43 H 0.499604 0.410229 0.436695 0.032 Uiso 1 1 calc R U . . .
C12 C 0.32531(15) 0.33078(15) 0.46136(13) 0.0161(6) Uani 1 1 d . . . . .
C31 C 0.39730(16) 0.35210(16) 0.36480(13) 0.0198(6) Uani 1 1 d . . . . .
H31 H 0.349302 0.355865 0.345412 0.024 Uiso 1 1 calc R U . . .
C34 C 0.44810(19) 0.2313(2) 0.23050(15) 0.0334(8) Uani 1 1 d . . . . .
H34 H 0.424585 0.206894 0.197913 0.040 Uiso 1 1 calc R U . . .
C33 C 0.40890(18) 0.27150(18) 0.27253(14) 0.0276(7) Uani 1 1 d . . . . .
H33 H 0.358654 0.273730 0.268860 0.033 Uiso 1 1 calc R U . . .
C44 C 0.47388(16) 0.17072(16) 0.53044(14) 0.0214(6) Uani 1 1 d . . . . .
C47 C 0.4381(2) 0.1102(2) 0.5668(2) 0.0473(11) Uani 1 1 d . . . . .
H47A H 0.414027 0.131155 0.602530 0.071 Uiso 1 1 calc R U . . .
H47B H 0.473983 0.075175 0.580519 0.071 Uiso 1 1 calc R U . . .
H47C H 0.403203 0.085435 0.540824 0.071 Uiso 1 1 calc R U . . .
C46 C 0.5234(2) 0.2131(2) 0.57283(18) 0.0389(9) Uani 1 1 d . . . . .
H46A H 0.545040 0.253470 0.550153 0.058 Uiso 1 1 calc R U . . .
H46B H 0.560725 0.180648 0.588078 0.058 Uiso 1 1 calc R U . . .
H46C H 0.496148 0.232446 0.607462 0.058 Uiso 1 1 calc R U . . .
C45 C 0.5199(2) 0.1369(2) 0.48004(17) 0.0453(11) Uani 1 1 d . . . . .
H45A H 0.489642 0.109142 0.451895 0.068 Uiso 1 1 calc R U . . .
H45B H 0.555044 0.104271 0.498561 0.068 Uiso 1 1 calc R U . . .
H45C H 0.544325 0.175551 0.457415 0.068 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 Cl1 2.2625(7) . ?
Au1 C1 1.983(3) . ?
N1 C2 1.382(3) . ?
N1 C1 1.357(3) . ?
N1 C12 1.450(3) . ?
N2 C11 1.431(3) . ?
N2 C1 1.364(4) . ?
N2 C3 1.414(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.406(4) . ?
C7 C8 1.372(5) . ?
C25 C18 1.521(4) . ?
C25 C26 1.395(4) . ?
C25 C30 1.386(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.399(4) . ?
C14 C15 1.390(4) . ?
C18 H18 1.0000 . ?
C18 C13 1.527(4) . ?
C18 C19 1.527(4) . ?
C38 C39 1.392(4) . ?
C38 C43 1.387(5) . ?
C38 C31 1.518(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.358(4) . ?
C13 C12 1.391(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.395(4) . ?
C16 C17 1.394(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(4) . ?
C9 C8 1.389(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.383(4) . ?
C20 C21 1.397(4) . ?
C11 C6 1.410(4) . ?
C11 C10 1.389(4) . ?
C19 C24 1.391(4) . ?
C15 C44 1.540(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.385(5) . ?
C32 C37 1.398(4) . ?
C32 C31 1.526(4) . ?
C32 C33 1.390(4) . ?
C17 C12 1.401(4) . ?
C17 C31 1.530(4) . ?
C37 H37 0.9500 . ?
C37 C36 1.385(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(5) . ?
C22 C21 1.384(5) . ?
C6 C5 1.442(4) . ?
C29 H29 0.9500 . ?
C29 C28 1.374(5) . ?
C29 C30 1.393(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.377(4) . ?
C35 C34 1.380(5) . ?
C3 C4 1.427(4) . ?
C10 H10 0.9500 . ?
C8 H8 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.334(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(5) . ?
C28 H28 0.9500 . ?
C28 C27 1.381(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.374(6) . ?
C36 H36 0.9500 . ?
C42 H42 0.9500 . ?
C42 C41 1.386(5) . ?
C42 C43 1.393(4) . ?
C27 H27 0.9500 . ?
C21 H21 0.9500 . ?
C24 H24 0.9500 . ?
C30 H30 0.9500 . ?
C5 H5 0.9500 . ?
C41 H41 0.9500 . ?
C43 H43 0.9500 . ?
C31 H31 1.0000 . ?
C34 H34 0.9500 . ?
C34 C33 1.390(5) . ?
C33 H33 0.9500 . ?
C44 C47 1.523(4) . ?
C44 C46 1.527(5) . ?
C44 C45 1.532(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 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
C1 Au1 Cl1 174.48(8) . . ?
C2 N1 C12 123.0(2) . . ?
C1 N1 C2 112.0(2) . . ?
C1 N1 C12 125.0(2) . . ?
C1 N2 C11 129.0(2) . . ?
C1 N2 C3 110.4(2) . . ?
C3 N2 C11 120.5(2) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C8 C7 C6 121.6(3) . . ?
C26 C25 C18 119.0(3) . . ?
C30 C25 C18 123.2(3) . . ?
C30 C25 C26 117.8(3) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C15 C14 C13 122.3(3) . . ?
C25 C18 H18 106.6 . . ?
C25 C18 C13 114.2(2) . . ?
C25 C18 C19 113.8(2) . . ?
C13 C18 H18 106.6 . . ?
C19 C18 H18 106.6 . . ?
C19 C18 C13 108.6(2) . . ?
C39 C38 C31 119.4(3) . . ?
C43 C38 C39 118.6(3) . . ?
C43 C38 C31 122.0(3) . . ?
N1 C2 H2 126.6 . . ?
C3 C2 N1 106.7(2) . . ?
C3 C2 H2 126.6 . . ?
C14 C13 C18 120.8(3) . . ?
C12 C13 C14 117.7(3) . . ?
C12 C13 C18 121.4(3) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C17 C16 C15 122.4(3) . . ?
C10 C9 H9 119.6 . . ?
C10 C9 C8 120.8(3) . . ?
C8 C9 H9 119.6 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.2(3) . . ?
C21 C20 H20 119.9 . . ?
C6 C11 N2 116.8(3) . . ?
C10 C11 N2 122.5(3) . . ?
C10 C11 C6 120.7(3) . . ?
N1 C1 Au1 122.2(2) . . ?
N1 C1 N2 104.6(2) . . ?
N2 C1 Au1 132.9(2) . . ?
C20 C19 C18 122.3(3) . . ?
C20 C19 C24 119.2(3) . . ?
C24 C19 C18 118.3(3) . . ?
C14 C15 C16 117.7(3) . . ?
C14 C15 C44 120.8(3) . . ?
C16 C15 C44 121.4(3) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 C38 120.9(4) . . ?
C40 C39 H39 119.5 . . ?
C37 C32 C31 123.1(3) . . ?
C33 C32 C37 118.2(3) . . ?
C33 C32 C31 118.7(3) . . ?
C16 C17 C12 117.6(3) . . ?
C16 C17 C31 122.6(3) . . ?
C12 C17 C31 119.8(3) . . ?
C32 C37 H37 119.6 . . ?
C36 C37 C32 120.8(3) . . ?
C36 C37 H37 119.6 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 119.9(3) . . ?
C7 C6 C11 117.8(3) . . ?
C7 C6 C5 121.2(3) . . ?
C11 C6 C5 121.0(3) . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.5(3) . . ?
C30 C29 H29 119.8 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.9(3) . . ?
C24 C23 H23 120.1 . . ?
C36 C35 H35 120.1 . . ?
C36 C35 C34 119.8(3) . . ?
C34 C35 H35 120.1 . . ?
N2 C3 C4 120.6(3) . . ?
C2 C3 N2 106.3(2) . . ?
C2 C3 C4 133.0(3) . . ?
C9 C10 C11 119.6(3) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C7 C8 C9 119.6(3) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 H4 120.4 . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.3(3) . . ?
C27 C26 H26 119.4 . . ?
C29 C28 H28 120.2 . . ?
C29 C28 C27 119.5(3) . . ?
C27 C28 H28 120.2 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.2(3) . . ?
C41 C40 H40 119.9 . . ?
C37 C36 H36 119.9 . . ?
C35 C36 C37 120.2(3) . . ?
C35 C36 H36 119.9 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.1(4) . . ?
C43 C42 H42 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
C19 C24 H24 119.7 . . ?
C23 C24 C19 120.7(3) . . ?
C23 C24 H24 119.7 . . ?
C25 C30 C29 120.9(3) . . ?
C25 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C6 C5 H5 119.2 . . ?
C4 C5 C6 121.6(3) . . ?
C4 C5 H5 119.2 . . ?
C40 C41 C42 119.8(3) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C38 C43 C42 120.4(3) . . ?
C38 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C13 C12 N1 118.2(2) . . ?
C13 C12 C17 122.2(3) . . ?
C17 C12 N1 119.5(2) . . ?
C38 C31 C32 113.9(2) . . ?
C38 C31 C17 111.4(2) . . ?
C38 C31 H31 105.6 . . ?
C32 C31 C17 113.8(2) . . ?
C32 C31 H31 105.6 . . ?
C17 C31 H31 105.6 . . ?
C35 C34 H34 119.8 . . ?
C35 C34 C33 120.3(3) . . ?
C33 C34 H34 119.8 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(3) . . ?
C34 C33 H33 119.7 . . ?
C47 C44 C15 112.1(3) . . ?
C47 C44 C46 109.0(3) . . ?
C47 C44 C45 109.2(3) . . ?
C46 C44 C15 107.2(3) . . ?
C46 C44 C45 107.3(3) . . ?
C45 C44 C15 111.9(3) . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 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
N1 C2 C3 N2 0.5(3) . . . . ?
N1 C2 C3 C4 -175.1(3) . . . . ?
N2 C11 C6 C7 -178.2(3) . . . . ?
N2 C11 C6 C5 0.6(4) . . . . ?
N2 C11 C10 C9 178.2(3) . . . . ?
N2 C3 C4 C5 1.6(5) . . . . ?
C7 C6 C5 C4 174.4(3) . . . . ?
C25 C18 C13 C14 85.8(3) . . . . ?
C25 C18 C13 C12 -96.7(3) . . . . ?
C25 C18 C19 C20 -30.0(4) . . . . ?
C25 C18 C19 C24 154.3(3) . . . . ?
C25 C26 C27 C28 -0.9(5) . . . . ?
C14 C13 C12 N1 -176.3(2) . . . . ?
C14 C13 C12 C17 2.1(4) . . . . ?
C14 C15 C44 C47 34.0(4) . . . . ?
C14 C15 C44 C46 -85.5(3) . . . . ?
C14 C15 C44 C45 157.1(3) . . . . ?
C18 C25 C26 C27 177.4(3) . . . . ?
C18 C25 C30 C29 -176.7(3) . . . . ?
C18 C13 C12 N1 6.1(4) . . . . ?
C18 C13 C12 C17 -175.5(3) . . . . ?
C18 C19 C24 C23 173.9(3) . . . . ?
C38 C39 C40 C41 1.2(6) . . . . ?
C2 N1 C1 Au1 174.62(19) . . . . ?
C2 N1 C1 N2 0.5(3) . . . . ?
C2 N1 C12 C13 78.0(3) . . . . ?
C2 N1 C12 C17 -100.4(3) . . . . ?
C2 C3 C4 C5 176.7(3) . . . . ?
C13 C14 C15 C16 -2.2(4) . . . . ?
C13 C14 C15 C44 176.1(3) . . . . ?
C13 C18 C19 C20 98.4(3) . . . . ?
C13 C18 C19 C24 -77.3(3) . . . . ?
C16 C15 C44 C47 -147.8(3) . . . . ?
C16 C15 C44 C46 92.6(3) . . . . ?
C16 C15 C44 C45 -24.8(4) . . . . ?
C16 C17 C12 N1 176.3(2) . . . . ?
C16 C17 C12 C13 -2.1(4) . . . . ?
C16 C17 C31 C38 -106.3(3) . . . . ?
C16 C17 C31 C32 24.1(4) . . . . ?
C20 C19 C24 C23 -2.0(4) . . . . ?
C11 N2 C1 Au1 8.2(4) . . . . ?
C11 N2 C1 N1 -178.6(3) . . . . ?
C11 N2 C3 C2 178.4(2) . . . . ?
C11 N2 C3 C4 -5.4(4) . . . . ?
C11 C6 C5 C4 -4.4(5) . . . . ?
C1 N1 C2 C3 -0.6(3) . . . . ?
C1 N1 C12 C13 -102.3(3) . . . . ?
C1 N1 C12 C17 79.3(3) . . . . ?
C1 N2 C11 C6 -177.6(3) . . . . ?
C1 N2 C11 C10 3.3(5) . . . . ?
C1 N2 C3 C2 -0.2(3) . . . . ?
C1 N2 C3 C4 176.0(3) . . . . ?
C19 C18 C13 C14 -42.3(4) . . . . ?
C19 C18 C13 C12 135.1(3) . . . . ?
C19 C20 C21 C22 -1.7(5) . . . . ?
C15 C14 C13 C18 177.7(3) . . . . ?
C15 C14 C13 C12 0.1(4) . . . . ?
C15 C16 C17 C12 -0.1(4) . . . . ?
C15 C16 C17 C31 -179.0(3) . . . . ?
C39 C38 C43 C42 -1.8(5) . . . . ?
C39 C38 C31 C32 99.1(3) . . . . ?
C39 C38 C31 C17 -130.5(3) . . . . ?
C39 C40 C41 C42 -0.9(6) . . . . ?
C32 C37 C36 C35 1.3(5) . . . . ?
C17 C16 C15 C14 2.1(4) . . . . ?
C17 C16 C15 C44 -176.1(3) . . . . ?
C37 C32 C31 C38 51.7(4) . . . . ?
C37 C32 C31 C17 -77.4(4) . . . . ?
C37 C32 C33 C34 -0.8(5) . . . . ?
C22 C23 C24 C19 -0.3(5) . . . . ?
C6 C7 C8 C9 -0.5(5) . . . . ?
C6 C11 C10 C9 -0.9(4) . . . . ?
C29 C28 C27 C26 1.6(5) . . . . ?
C23 C22 C21 C20 -0.6(5) . . . . ?
C35 C34 C33 C32 1.0(5) . . . . ?
C3 N2 C11 C6 4.1(4) . . . . ?
C3 N2 C11 C10 -175.0(3) . . . . ?
C3 N2 C1 Au1 -173.4(2) . . . . ?
C3 N2 C1 N1 -0.1(3) . . . . ?
C3 C4 C5 C6 3.2(5) . . . . ?
C10 C9 C8 C7 0.4(5) . . . . ?
C10 C11 C6 C7 0.9(4) . . . . ?
C10 C11 C6 C5 179.7(3) . . . . ?
C8 C7 C6 C11 -0.2(5) . . . . ?
C8 C7 C6 C5 -179.1(3) . . . . ?
C8 C9 C10 C11 0.2(5) . . . . ?
C26 C25 C18 C13 160.3(3) . . . . ?
C26 C25 C18 C19 -74.3(4) . . . . ?
C26 C25 C30 C29 1.1(5) . . . . ?
C28 C29 C30 C25 -0.3(5) . . . . ?
C36 C35 C34 C33 -0.1(5) . . . . ?
C21 C20 C19 C18 -172.8(3) . . . . ?
C21 C20 C19 C24 2.9(5) . . . . ?
C21 C22 C23 C24 1.5(5) . . . . ?
C30 C25 C18 C13 -21.9(4) . . . . ?
C30 C25 C18 C19 103.5(3) . . . . ?
C30 C25 C26 C27 -0.5(5) . . . . ?
C30 C29 C28 C27 -1.0(5) . . . . ?
C41 C42 C43 C38 2.1(5) . . . . ?
C43 C38 C39 C40 0.2(5) . . . . ?
C43 C38 C31 C32 -82.5(4) . . . . ?
C43 C38 C31 C17 47.9(4) . . . . ?
C43 C42 C41 C40 -0.7(6) . . . . ?
C12 N1 C2 C3 179.1(2) . . . . ?
C12 N1 C1 Au1 -5.1(4) . . . . ?
C12 N1 C1 N2 -179.2(2) . . . . ?
C12 C17 C31 C38 74.8(3) . . . . ?
C12 C17 C31 C32 -154.8(3) . . . . ?
C31 C38 C39 C40 178.5(3) . . . . ?
C31 C38 C43 C42 179.9(3) . . . . ?
C31 C32 C37 C36 179.0(3) . . . . ?
C31 C32 C33 C34 179.8(3) . . . . ?
C31 C17 C12 N1 -4.8(4) . . . . ?
C31 C17 C12 C13 176.8(3) . . . . ?
C34 C35 C36 C37 -1.0(5) . . . . ?
C33 C32 C37 C36 -0.4(4) . . . . ?
C33 C32 C31 C38 -128.9(3) . . . . ?
C33 C32 C31 C17 101.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_AuL2_o_a
_database_code_depnum_ccdc_archive 'CCDC 2432305'
loop_
_audit_author_name
_audit_author_address
'HIMANSHU SONKER'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2025-03-19 deposited with the CCDC.	2025-06-17 downloaded from the CCDC.
;
_audit_creation_date             2025-02-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.17 svn.r577a77a9 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H40 Au Cl N2'
_chemical_formula_sum            'C47 H40 Au Cl N2'
_chemical_formula_weight         865.22
_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_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                   18.2277(5)
_cell_length_b                   19.7090(5)
_cell_length_c                   20.7662(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7460.3(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9833
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.687
_shelx_estimated_absorpt_T_min   0.601
_exptl_absorpt_coefficient_mu    4.052
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4975
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0877 before and 0.0618 after correction.
The Ratio of minimum to maximum transmission is 0.6672.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            123513
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.323
_diffrn_reflns_theta_min         1.961
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7518
_reflns_number_total             9285
_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 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.960
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         9285
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0250
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0155P)²+11.0663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0480
_refine_ls_wR_factor_ref         0.0517
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C18(H18), C31(H31)
1.b Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C44(H44A,H44B), C46(H46A,H46B)
1.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C16(H16), C2(H2), C7(H7), C14(H14), C10(H10), C33(H33), C8(H8),
 C37(H37), C5(H5), C39(H39), C9(H9), C36(H36), C30(H30), C40(H40), C34(H34),
 C24(H24), C43(H43), C35(H35), C26(H26), C41(H41), C20(H20), C22(H22), C23(H23),
  C28(H28), C21(H21), C42(H42), C29(H29), C27(H27)
1.d Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.16894(2) 0.36803(2) 0.61032(2) 0.01113(3) Uani 1 1 d . . . . .
Cl2 Cl 0.13346(4) 0.26092(3) 0.63508(4) 0.02248(15) Uani 1 1 d . . . . .
N1 N 0.26916(11) 0.45985(10) 0.54600(10) 0.0102(4) Uani 1 1 d . . . . .
N2 N 0.19009(11) 0.52358(10) 0.59332(10) 0.0110(4) Uani 1 1 d . . . . .
C1 C 0.20772(13) 0.45710(12) 0.58265(12) 0.0104(5) Uani 1 1 d . . . . .
C11 C 0.12779(14) 0.55064(13) 0.62600(12) 0.0131(5) Uani 1 1 d . . . . .
C13 C 0.29765(14) 0.36362(13) 0.47428(12) 0.0122(5) Uani 1 1 d . . . . .
C25 C 0.19709(15) 0.31702(14) 0.40415(13) 0.0176(6) Uani 1 1 d . . . . .
C3 C 0.24231(14) 0.56656(12) 0.56453(12) 0.0123(5) Uani 1 1 d . . . . .
C32 C 0.40029(15) 0.37181(13) 0.69256(12) 0.0145(5) Uani 1 1 d . . . . .
C4 C 0.23944(15) 0.63828(13) 0.57569(13) 0.0178(5) Uani 1 1 d . . . . .
H4 H 0.276661 0.667063 0.558991 0.021 Uiso 1 1 calc R U . . .
C45 C 0.41757(14) 0.16780(13) 0.45997(13) 0.0161(5) Uani 1 1 d . . . . .
H45A H 0.388073 0.178335 0.421208 0.019 Uiso 1 1 calc R U . . .
H45B H 0.383832 0.150207 0.493396 0.019 Uiso 1 1 calc R U . . .
C6 C 0.12514(15) 0.62163(13) 0.63343(13) 0.0167(5) Uani 1 1 d . . . . .
C38 C 0.41675(15) 0.48376(13) 0.63227(13) 0.0143(5) Uani 1 1 d . . . . .
C16 C 0.41030(13) 0.32588(12) 0.55835(12) 0.0115(5) Uani 1 1 d . . . . .
H16 H 0.447727 0.312144 0.587395 0.014 Uiso 1 1 calc R U . . .
C44 C 0.45349(14) 0.23299(13) 0.48448(13) 0.0147(5) Uani 1 1 d . . . . .
H44A H 0.482367 0.221939 0.523470 0.018 Uiso 1 1 calc R U . . .
H44B H 0.488306 0.249257 0.451304 0.018 Uiso 1 1 calc R U . . .
C17 C 0.36616(13) 0.38067(12) 0.57466(12) 0.0103(5) Uani 1 1 d . . . . .
C2 C 0.29110(14) 0.52562(13) 0.53420(12) 0.0140(5) Uani 1 1 d . . . . .
H2 H 0.332376 0.539557 0.509592 0.017 Uiso 1 1 calc R U . . .
C19 C 0.24749(15) 0.43606(14) 0.38302(13) 0.0191(6) Uani 1 1 d . . . . .
C18 C 0.23137(14) 0.38122(13) 0.43243(12) 0.0139(5) Uani 1 1 d . . . . .
H18 H 0.193818 0.400758 0.462239 0.017 Uiso 1 1 calc R U . . .
C7 C 0.06246(17) 0.64940(14) 0.66287(14) 0.0230(6) Uani 1 1 d . . . . .
H7 H 0.059163 0.697162 0.668330 0.028 Uiso 1 1 calc R U . . .
C31 C 0.37346(14) 0.41799(12) 0.63860(12) 0.0124(5) Uani 1 1 d . . . . .
H31 H 0.322540 0.431750 0.650888 0.015 Uiso 1 1 calc R U . . .
C47 C 0.52075(15) 0.09015(14) 0.49990(14) 0.0208(6) Uani 1 1 d . . . . .
H47A H 0.550809 0.051222 0.487015 0.031 Uiso 1 1 calc R U . . .
H47B H 0.488929 0.077083 0.535864 0.031 Uiso 1 1 calc R U . . .
H47C H 0.552739 0.127531 0.513296 0.031 Uiso 1 1 calc R U . . .
C14 C 0.34371(14) 0.30915(13) 0.46050(12) 0.0139(5) Uani 1 1 d . . . . .
H14 H 0.335434 0.283854 0.422244 0.017 Uiso 1 1 calc R U . . .
C15 C 0.40156(13) 0.29027(12) 0.50072(12) 0.0117(5) Uani 1 1 d . . . . .
C10 C 0.07145(15) 0.50963(13) 0.64882(12) 0.0155(5) Uani 1 1 d . . . . .
H10 H 0.074505 0.461717 0.644569 0.019 Uiso 1 1 calc R U . . .
C46 C 0.47376(15) 0.11283(13) 0.44322(13) 0.0182(6) Uani 1 1 d . . . . .
H46A H 0.447426 0.072899 0.425840 0.022 Uiso 1 1 calc R U . . .
H46B H 0.506374 0.130190 0.408845 0.022 Uiso 1 1 calc R U . . .
C33 C 0.47051(16) 0.37606(14) 0.71781(13) 0.0202(6) Uani 1 1 d . . . . .
H33 H 0.503655 0.409072 0.701544 0.024 Uiso 1 1 calc R U . . .
C12 C 0.31204(13) 0.40044(13) 0.53038(12) 0.0108(5) Uani 1 1 d . . . . .
C8 C 0.00609(16) 0.60914(15) 0.68385(14) 0.0236(6) Uani 1 1 d . . . . .
H8 H -0.036313 0.629048 0.702579 0.028 Uiso 1 1 calc R U . . .
C37 C 0.35203(16) 0.32390(14) 0.71794(13) 0.0188(6) Uani 1 1 d . . . . .
H37 H 0.303530 0.320649 0.701486 0.023 Uiso 1 1 calc R U . . .
C5 C 0.18398(15) 0.66433(13) 0.60976(13) 0.0190(6) Uani 1 1 d . . . . .
H5 H 0.183121 0.711618 0.618615 0.023 Uiso 1 1 calc R U . . .
C39 C 0.39564(16) 0.53985(13) 0.66784(14) 0.0203(6) Uani 1 1 d . . . . .
H39 H 0.355890 0.536270 0.697237 0.024 Uiso 1 1 calc R U . . .
C9 C 0.01106(16) 0.53891(14) 0.67766(13) 0.0208(6) Uani 1 1 d . . . . .
H9 H -0.027419 0.510962 0.693426 0.025 Uiso 1 1 calc R U . . .
C36 C 0.37446(18) 0.28084(15) 0.76722(14) 0.0256(7) Uani 1 1 d . . . . .
H36 H 0.341197 0.248442 0.784393 0.031 Uiso 1 1 calc R U . . .
C30 C 0.16751(16) 0.26988(15) 0.44681(15) 0.0250(6) Uani 1 1 d . . . . .
H30 H 0.168561 0.278889 0.491744 0.030 Uiso 1 1 calc R U . . .
C40 C 0.43198(19) 0.60117(15) 0.66095(14) 0.0284(7) Uani 1 1 d . . . . .
H40 H 0.416625 0.639427 0.685290 0.034 Uiso 1 1 calc R U . . .
C34 C 0.49289(18) 0.33275(15) 0.76645(13) 0.0257(7) Uani 1 1 d . . . . .
H34 H 0.541415 0.335779 0.782887 0.031 Uiso 1 1 calc R U . . .
C24 C 0.19690(19) 0.48786(16) 0.37341(15) 0.0295(7) Uani 1 1 d . . . . .
H24 H 0.153406 0.488895 0.398602 0.035 Uiso 1 1 calc R U . . .
C43 C 0.47614(16) 0.48967(14) 0.59037(14) 0.0213(6) Uani 1 1 d . . . . .
H43 H 0.491715 0.451459 0.566076 0.026 Uiso 1 1 calc R U . . .
C35 C 0.44489(19) 0.28506(16) 0.79122(14) 0.0287(7) Uani 1 1 d . . . . .
H35 H 0.460356 0.255358 0.824593 0.034 Uiso 1 1 calc R U . . .
C26 C 0.19436(18) 0.30343(17) 0.33856(15) 0.0297(7) Uani 1 1 d . . . . .
H26 H 0.213855 0.335130 0.308639 0.036 Uiso 1 1 calc R U . . .
C41 C 0.4901(2) 0.60702(16) 0.61917(15) 0.0325(8) Uani 1 1 d . . . . .
H41 H 0.514600 0.649248 0.614454 0.039 Uiso 1 1 calc R U . . .
C20 C 0.31080(18) 0.43562(18) 0.34594(15) 0.0310(7) Uani 1 1 d . . . . .
H20 H 0.346335 0.400916 0.351901 0.037 Uiso 1 1 calc R U . . .
C22 C 0.2719(2) 0.5368(2) 0.29086(18) 0.0463(10) Uani 1 1 d . . . . .
H22 H 0.280346 0.570896 0.259399 0.056 Uiso 1 1 calc R U . . .
C23 C 0.2087(2) 0.53794(18) 0.32786(18) 0.0438(9) Uani 1 1 d . . . . .
H23 H 0.173498 0.572978 0.321971 0.053 Uiso 1 1 calc R U . . .
C28 C 0.1346(2) 0.19678(18) 0.3595(2) 0.0436(10) Uani 1 1 d . . . . .
H28 H 0.113655 0.155694 0.344163 0.052 Uiso 1 1 calc R U . . .
C21 C 0.3223(2) 0.4859(2) 0.30009(16) 0.0429(10) Uani 1 1 d . . . . .
H21 H 0.365692 0.485009 0.274751 0.052 Uiso 1 1 calc R U . . .
C42 C 0.51269(18) 0.55119(16) 0.58396(15) 0.0296(7) Uani 1 1 d . . . . .
H42 H 0.553209 0.554922 0.555405 0.036 Uiso 1 1 calc R U . . .
C29 C 0.13643(18) 0.20980(17) 0.42465(18) 0.0342(8) Uani 1 1 d . . . . .
H29 H 0.116623 0.177947 0.454257 0.041 Uiso 1 1 calc R U . . .
C27 C 0.1628(2) 0.2429(2) 0.31663(18) 0.0449(10) Uani 1 1 d . . . . .
H27 H 0.160948 0.233714 0.271749 0.054 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 2.2671(6) . ?
Au1 C1 1.978(2) . ?
N1 C1 1.355(3) . ?
N1 C2 1.379(3) . ?
N1 C12 1.445(3) . ?
N2 C1 1.367(3) . ?
N2 C11 1.426(3) . ?
N2 C3 1.407(3) . ?
C11 C6 1.408(3) . ?
C11 C10 1.390(4) . ?
C13 C18 1.528(3) . ?
C13 C14 1.393(3) . ?
C13 C12 1.397(3) . ?
C25 C18 1.529(4) . ?
C25 C30 1.392(4) . ?
C25 C26 1.389(4) . ?
C3 C4 1.433(3) . ?
C3 C2 1.356(4) . ?
C32 C31 1.524(3) . ?
C32 C33 1.386(4) . ?
C32 C37 1.394(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.337(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C44 1.529(3) . ?
C45 C46 1.531(3) . ?
C6 C7 1.407(4) . ?
C6 C5 1.449(4) . ?
C38 C31 1.523(4) . ?
C38 C39 1.384(4) . ?
C38 C43 1.394(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(3) . ?
C16 C15 1.397(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C15 1.511(3) . ?
C17 C31 1.524(3) . ?
C17 C12 1.404(3) . ?
C2 H2 0.9500 . ?
C19 C18 1.519(4) . ?
C19 C24 1.390(4) . ?
C19 C20 1.387(4) . ?
C18 H18 1.0000 . ?
C7 H7 0.9500 . ?
C7 C8 1.370(4) . ?
C31 H31 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47 C46 1.523(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.396(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.380(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C33 H33 0.9500 . ?
C33 C34 1.384(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(4) . ?
C37 H37 0.9500 . ?
C37 C36 1.391(4) . ?
C5 H5 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.386(4) . ?
C9 H9 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.380(5) . ?
C30 H30 0.9500 . ?
C30 C29 1.391(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.373(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.383(5) . ?
C24 H24 0.9500 . ?
C24 C23 1.384(5) . ?
C43 H43 0.9500 . ?
C43 C42 1.390(4) . ?
C35 H35 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.400(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.384(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(6) . ?
C22 C21 1.374(5) . ?
C23 H23 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.378(5) . ?
C28 C27 1.373(6) . ?
C21 H21 0.9500 . ?
C42 H42 0.9500 . ?
C29 H29 0.9500 . ?
C27 H27 0.9500 . ?

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
C1 Au1 Cl2 173.94(7) . . ?
C1 N1 C2 112.2(2) . . ?
C1 N1 C12 122.7(2) . . ?
C2 N1 C12 124.4(2) . . ?
C1 N2 C11 128.5(2) . . ?
C1 N2 C3 110.4(2) . . ?
C3 N2 C11 121.0(2) . . ?
N1 C1 Au1 119.61(17) . . ?
N1 C1 N2 104.3(2) . . ?
N2 C1 Au1 136.02(19) . . ?
C6 C11 N2 116.8(2) . . ?
C10 C11 N2 122.2(2) . . ?
C10 C11 C6 121.0(2) . . ?
C14 C13 C18 122.3(2) . . ?
C14 C13 C12 117.3(2) . . ?
C12 C13 C18 120.3(2) . . ?
C30 C25 C18 117.8(2) . . ?
C26 C25 C18 123.4(3) . . ?
C26 C25 C30 118.8(3) . . ?
N2 C3 C4 120.0(2) . . ?
C2 C3 N2 106.4(2) . . ?
C2 C3 C4 133.3(3) . . ?
C33 C32 C31 122.6(2) . . ?
C33 C32 C37 118.7(3) . . ?
C37 C32 C31 118.7(2) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4 120.3 . . ?
H45A C45 H45B 107.8 . . ?
C44 C45 H45A 109.1 . . ?
C44 C45 H45B 109.1 . . ?
C44 C45 C46 112.6(2) . . ?
C46 C45 H45A 109.1 . . ?
C46 C45 H45B 109.1 . . ?
C11 C6 C5 121.0(2) . . ?
C7 C6 C11 117.5(3) . . ?
C7 C6 C5 121.5(2) . . ?
C39 C38 C31 119.3(3) . . ?
C39 C38 C43 118.8(3) . . ?
C43 C38 C31 121.8(2) . . ?
C17 C16 H16 118.9 . . ?
C17 C16 C15 122.3(2) . . ?
C15 C16 H16 118.9 . . ?
C45 C44 H44A 108.4 . . ?
C45 C44 H44B 108.4 . . ?
H44A C44 H44B 107.4 . . ?
C15 C44 C45 115.7(2) . . ?
C15 C44 H44A 108.4 . . ?
C15 C44 H44B 108.4 . . ?
C16 C17 C31 122.5(2) . . ?
C16 C17 C12 117.6(2) . . ?
C12 C17 C31 119.9(2) . . ?
N1 C2 H2 126.7 . . ?
C3 C2 N1 106.7(2) . . ?
C3 C2 H2 126.7 . . ?
C24 C19 C18 119.4(3) . . ?
C20 C19 C18 122.1(3) . . ?
C20 C19 C24 118.5(3) . . ?
C13 C18 C25 110.7(2) . . ?
C13 C18 H18 106.1 . . ?
C25 C18 H18 106.1 . . ?
C19 C18 C13 113.1(2) . . ?
C19 C18 C25 114.1(2) . . ?
C19 C18 H18 106.1 . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.5(3) . . ?
C8 C7 H7 119.3 . . ?
C32 C31 H31 105.8 . . ?
C38 C31 C32 113.9(2) . . ?
C38 C31 C17 112.4(2) . . ?
C38 C31 H31 105.8 . . ?
C17 C31 C32 112.4(2) . . ?
C17 C31 H31 105.8 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
C13 C14 H14 118.7 . . ?
C13 C14 C15 122.6(2) . . ?
C15 C14 H14 118.7 . . ?
C16 C15 C44 119.7(2) . . ?
C14 C15 C16 117.7(2) . . ?
C14 C15 C44 122.6(2) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 C11 119.6(2) . . ?
C9 C10 H10 120.2 . . ?
C45 C46 H46A 108.7 . . ?
C45 C46 H46B 108.7 . . ?
C47 C46 C45 114.1(2) . . ?
C47 C46 H46A 108.7 . . ?
C47 C46 H46B 108.7 . . ?
H46A C46 H46B 107.6 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.7(3) . . ?
C34 C33 H33 119.6 . . ?
C13 C12 N1 120.4(2) . . ?
C13 C12 C17 122.3(2) . . ?
C17 C12 N1 117.3(2) . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.8(3) . . ?
C9 C8 H8 120.1 . . ?
C32 C37 H37 119.8 . . ?
C36 C37 C32 120.4(3) . . ?
C36 C37 H37 119.8 . . ?
C4 C5 C6 121.1(2) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C38 C39 H39 119.7 . . ?
C38 C39 C40 120.6(3) . . ?
C40 C39 H39 119.7 . . ?
C10 C9 C8 120.5(3) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C37 C36 H36 119.9 . . ?
C35 C36 C37 120.2(3) . . ?
C35 C36 H36 119.9 . . ?
C25 C30 H30 119.5 . . ?
C29 C30 C25 121.0(3) . . ?
C29 C30 H30 119.5 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.5(3) . . ?
C41 C40 H40 119.8 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.3(3) . . ?
C35 C34 H34 119.9 . . ?
C19 C24 H24 119.4 . . ?
C23 C24 C19 121.3(3) . . ?
C23 C24 H24 119.4 . . ?
C38 C43 H43 119.8 . . ?
C42 C43 C38 120.3(3) . . ?
C42 C43 H43 119.8 . . ?
C36 C35 C34 119.7(3) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.9(3) . . ?
C27 C26 H26 120.1 . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.8(3) . . ?
C42 C41 H41 120.1 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.1(3) . . ?
C21 C20 H20 120.0 . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.4(3) . . ?
C24 C23 C22 119.7(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.3(3) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.0(3) . . ?
C22 C21 H21 119.5 . . ?
C43 C42 H42 120.0 . . ?
C41 C42 C43 120.0(3) . . ?
C41 C42 H42 120.0 . . ?
C30 C29 H29 120.2 . . ?
C28 C29 C30 119.6(3) . . ?
C28 C29 H29 120.2 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.5(3) . . ?
C28 C27 H27 119.8 . . ?

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
N2 C11 C6 C7 177.1(2) . . . . ?
N2 C11 C6 C5 -1.1(4) . . . . ?
N2 C11 C10 C9 -177.3(2) . . . . ?
N2 C3 C4 C5 -4.7(4) . . . . ?
N2 C3 C2 N1 -1.3(3) . . . . ?
C1 N1 C2 C3 0.3(3) . . . . ?
C1 N1 C12 C13 91.5(3) . . . . ?
C1 N1 C12 C17 -86.5(3) . . . . ?
C1 N2 C11 C6 176.4(2) . . . . ?
C1 N2 C11 C10 -4.5(4) . . . . ?
C1 N2 C3 C4 -172.9(2) . . . . ?
C1 N2 C3 C2 1.9(3) . . . . ?
C11 N2 C1 Au1 -7.4(4) . . . . ?
C11 N2 C1 N1 176.0(2) . . . . ?
C11 N2 C3 C4 9.2(3) . . . . ?
C11 N2 C3 C2 -176.0(2) . . . . ?
C11 C6 C7 C8 0.2(4) . . . . ?
C11 C6 C5 C4 5.5(4) . . . . ?
C11 C10 C9 C8 0.2(4) . . . . ?
C13 C14 C15 C16 3.3(4) . . . . ?
C13 C14 C15 C44 -177.4(2) . . . . ?
C25 C30 C29 C28 -0.3(5) . . . . ?
C25 C26 C27 C28 -0.1(5) . . . . ?
C3 N2 C1 Au1 174.9(2) . . . . ?
C3 N2 C1 N1 -1.7(3) . . . . ?
C3 N2 C11 C6 -6.1(3) . . . . ?
C3 N2 C11 C10 173.0(2) . . . . ?
C3 C4 C5 C6 -2.5(4) . . . . ?
C32 C33 C34 C35 -0.9(4) . . . . ?
C32 C37 C36 C35 -0.3(4) . . . . ?
C4 C3 C2 N1 172.6(3) . . . . ?
C45 C44 C15 C16 133.8(2) . . . . ?
C45 C44 C15 C14 -45.5(4) . . . . ?
C6 C11 C10 C9 1.7(4) . . . . ?
C6 C7 C8 C9 1.7(4) . . . . ?
C38 C39 C40 C41 -0.7(4) . . . . ?
C38 C43 C42 C41 -0.1(5) . . . . ?
C16 C17 C31 C32 -30.0(3) . . . . ?
C16 C17 C31 C38 100.0(3) . . . . ?
C16 C17 C12 N1 -176.5(2) . . . . ?
C16 C17 C12 C13 5.6(4) . . . . ?
C44 C45 C46 C47 61.0(3) . . . . ?
C17 C16 C15 C44 177.4(2) . . . . ?
C17 C16 C15 C14 -3.4(4) . . . . ?
C2 N1 C1 Au1 -176.42(17) . . . . ?
C2 N1 C1 N2 0.9(3) . . . . ?
C2 N1 C12 C13 -98.7(3) . . . . ?
C2 N1 C12 C17 83.3(3) . . . . ?
C2 C3 C4 C5 -177.9(3) . . . . ?
C19 C24 C23 C22 0.1(5) . . . . ?
C19 C20 C21 C22 0.4(5) . . . . ?
C18 C13 C14 C15 -175.9(2) . . . . ?
C18 C13 C12 N1 -6.5(4) . . . . ?
C18 C13 C12 C17 171.4(2) . . . . ?
C18 C25 C30 C29 -179.0(3) . . . . ?
C18 C25 C26 C27 179.1(3) . . . . ?
C18 C19 C24 C23 -178.5(3) . . . . ?
C18 C19 C20 C21 178.3(3) . . . . ?
C7 C6 C5 C4 -172.6(3) . . . . ?
C7 C8 C9 C10 -1.9(4) . . . . ?
C31 C32 C33 C34 -179.5(2) . . . . ?
C31 C32 C37 C36 -180.0(2) . . . . ?
C31 C38 C39 C40 -177.2(2) . . . . ?
C31 C38 C43 C42 177.5(3) . . . . ?
C31 C17 C12 N1 5.0(3) . . . . ?
C31 C17 C12 C13 -172.9(2) . . . . ?
C14 C13 C18 C25 33.4(3) . . . . ?
C14 C13 C18 C19 -96.1(3) . . . . ?
C14 C13 C12 N1 176.6(2) . . . . ?
C14 C13 C12 C17 -5.6(4) . . . . ?
C15 C16 C17 C31 177.5(2) . . . . ?
C15 C16 C17 C12 -0.9(4) . . . . ?
C10 C11 C6 C7 -2.0(4) . . . . ?
C10 C11 C6 C5 179.9(2) . . . . ?
C46 C45 C44 C15 178.8(2) . . . . ?
C33 C32 C31 C38 -21.7(4) . . . . ?
C33 C32 C31 C17 107.5(3) . . . . ?
C33 C32 C37 C36 -0.7(4) . . . . ?
C33 C34 C35 C36 0.0(4) . . . . ?
C12 N1 C1 Au1 -5.5(3) . . . . ?
C12 N1 C1 N2 171.8(2) . . . . ?
C12 N1 C2 C3 -170.5(2) . . . . ?
C12 C13 C18 C25 -143.4(2) . . . . ?
C12 C13 C18 C19 87.1(3) . . . . ?
C12 C13 C14 C15 1.0(4) . . . . ?
C12 C17 C31 C32 148.4(2) . . . . ?
C12 C17 C31 C38 -81.5(3) . . . . ?
C37 C32 C31 C38 157.6(2) . . . . ?
C37 C32 C31 C17 -73.2(3) . . . . ?
C37 C32 C33 C34 1.2(4) . . . . ?
C37 C36 C35 C34 0.6(4) . . . . ?
C5 C6 C7 C8 178.4(3) . . . . ?
C39 C38 C31 C32 -88.2(3) . . . . ?
C39 C38 C31 C17 142.5(2) . . . . ?
C39 C38 C43 C42 -0.9(4) . . . . ?
C39 C40 C41 C42 -0.3(5) . . . . ?
C30 C25 C18 C13 63.3(3) . . . . ?
C30 C25 C18 C19 -167.7(2) . . . . ?
C30 C25 C26 C27 -0.5(4) . . . . ?
C40 C41 C42 C43 0.8(5) . . . . ?
C24 C19 C18 C13 -136.4(3) . . . . ?
C24 C19 C18 C25 95.8(3) . . . . ?
C24 C19 C20 C21 -0.5(5) . . . . ?
C43 C38 C31 C32 93.4(3) . . . . ?
C43 C38 C31 C17 -35.9(3) . . . . ?
C43 C38 C39 C40 1.3(4) . . . . ?
C26 C25 C18 C13 -116.4(3) . . . . ?
C26 C25 C18 C19 12.6(4) . . . . ?
C26 C25 C30 C29 0.7(4) . . . . ?
C20 C19 C18 C13 44.9(4) . . . . ?
C20 C19 C18 C25 -82.9(3) . . . . ?
C20 C19 C24 C23 0.3(5) . . . . ?
C23 C22 C21 C20 0.0(6) . . . . ?
C21 C22 C23 C24 -0.2(6) . . . . ?
C29 C28 C27 C26 0.5(6) . . . . ?
C27 C28 C29 C30 -0.4(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_AuL7_o_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2433312'
loop_
_audit_author_name
_audit_author_address
'HIMANSHU SONKER'
;IIT kanpur, India
India
;
_audit_update_record             
;
2025-03-22 deposited with the CCDC.	2025-06-17 downloaded from the CCDC.
;
_audit_creation_date             2025-03-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.17 svn.r577a77a9 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H33 Au Cl N2, C H Cl3'
_chemical_formula_sum            'C37 H34 Au Cl4 N2'
_chemical_formula_weight         845.43
_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.8388(4)
_cell_length_b                   15.3932(4)
_cell_length_c                   16.2823(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.8670(10)
_cell_angle_gamma                90
_cell_volume                     3367.42(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9808
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.650
_shelx_estimated_absorpt_T_min   0.601
_exptl_absorpt_coefficient_mu    4.716
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5344
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0797 before and 0.0577 after correction.
The Ratio of minimum to maximum transmission is 0.7166.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            75095
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.326
_diffrn_reflns_theta_min         1.847
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7247
_reflns_number_total             8389
_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 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.155
_refine_diff_density_min         -1.231
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         8389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0274
_refine_ls_restrained_S_all      1.049
_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)+(0.0329P)²+8.1062P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0745
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Au1(0.7) Cl02(0.7) Au2(0.3) Cl1(0.3)
3.a Ternary CH refined with riding coordinates:
 C21(H21), C18(H18), C24(H24), C37(H37)
3.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C16(H16), C32(H32), C6(H6), C9(H9), C14(H14), C5(H5), C8(H8),
 C4(H4), C33(H33), C34(H34), C36(H36), C35(H35), C26(H26), C30(H30), C29(H29),
 C27(H27), C28(H28)
3.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C20(H20A,H20B,H20C), C19(H19A,H19B,
 H19C)
;
_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 0.23937(10) 0.78410(11) 0.68540(10) 0.0152(2) Uani 0.7 1 d . . P A 1
Cl02 Cl 0.3831(3) 0.7840(3) 0.7871(2) 0.0223(6) Uani 0.7 1 d . . P A 1
Cl2 Cl 0.49937(10) 0.87290(9) 0.63831(9) 0.0539(3) Uani 1 1 d . . . . .
Cl4 Cl 0.67947(10) 0.96802(9) 0.64042(9) 0.0565(3) Uani 1 1 d . . . . .
Cl3 Cl 0.56999(12) 0.88663(12) 0.48566(9) 0.0711(4) Uani 1 1 d . . . . .
N1 N 0.0877(2) 0.70427(17) 0.55158(18) 0.0173(5) Uani 1 1 d . . . . .
N2 N 0.0322(2) 0.82995(17) 0.57499(18) 0.0180(5) Uani 1 1 d . . . . .
C1 C 0.1134(3) 0.7766(2) 0.5986(2) 0.0177(6) Uani 1 1 d . . . . .
C2 C 0.0190(3) 0.9164(2) 0.6031(2) 0.0201(7) Uani 1 1 d . . . . .
C11 C -0.0064(3) 0.7098(2) 0.4995(2) 0.0205(7) Uani 1 1 d . . . . .
H11 H -0.039609 0.666603 0.461296 0.025 Uiso 1 1 calc R U . . .
C15 C 0.2550(2) 0.4745(2) 0.5537(2) 0.0184(6) Uani 1 1 d . . . . .
C17 C 0.1412(2) 0.5615(2) 0.6128(2) 0.0188(6) Uani 1 1 d . . . . .
C21 C 0.0735(3) 0.5699(2) 0.6729(2) 0.0226(7) Uani 1 1 d . . . . .
H21 H 0.043259 0.629243 0.665672 0.027 Uiso 1 1 calc R U . . .
C16 C 0.1944(2) 0.4853(2) 0.6099(2) 0.0182(6) Uani 1 1 d . . . . .
H16 H 0.189177 0.439239 0.647432 0.022 Uiso 1 1 calc R U . . .
C10 C -0.0428(3) 0.7892(2) 0.5133(2) 0.0208(7) Uani 1 1 d . . . . .
C32 C 0.4182(3) 0.2962(2) 0.6612(2) 0.0255(7) Uani 1 1 d . . . . .
H32 H 0.369603 0.251390 0.649539 0.031 Uiso 1 1 calc R U . . .
C3 C 0.0928(3) 0.9585(2) 0.6635(2) 0.0243(7) Uani 1 1 d . . . . .
C12 C 0.1501(2) 0.62802(19) 0.5558(2) 0.0166(6) Uani 1 1 d . . . . .
C6 C -0.0852(3) 1.0438(2) 0.5913(3) 0.0277(8) Uani 1 1 d . . . . .
H6 H -0.145611 1.073306 0.567010 0.033 Uiso 1 1 calc R U . . .
C9 C -0.1339(3) 0.8329(2) 0.4781(2) 0.0249(7) Uani 1 1 d . . . . .
H9 H -0.184565 0.804852 0.436829 0.030 Uiso 1 1 calc R U . . .
C14 C 0.2663(3) 0.5437(2) 0.5014(2) 0.0198(7) Uani 1 1 d . . . . .
H14 H 0.311151 0.538114 0.465752 0.024 Uiso 1 1 calc R U . . .
C22 C 0.1321(3) 0.5607(3) 0.7650(2) 0.0296(8) Uani 1 1 d . . . . .
H22A H 0.161266 0.502416 0.774006 0.044 Uiso 1 1 calc R U . . .
H22B H 0.087356 0.569573 0.802653 0.044 Uiso 1 1 calc R U . . .
H22C H 0.185341 0.604221 0.777336 0.044 Uiso 1 1 calc R U . . .
C31 C 0.4002(3) 0.3747(2) 0.6173(2) 0.0223(7) Uani 1 1 d . . . . .
C18 C 0.2232(3) 0.6941(2) 0.4392(2) 0.0251(7) Uani 1 1 d . . . . .
H18 H 0.177129 0.742293 0.445710 0.030 Uiso 1 1 calc R U . . .
C23 C -0.0112(3) 0.5035(3) 0.6516(3) 0.0303(8) Uani 1 1 d . . . . .
H23A H -0.047634 0.510595 0.592434 0.045 Uiso 1 1 calc R U . . .
H23B H -0.056659 0.512644 0.688581 0.045 Uiso 1 1 calc R U . . .
H23C H 0.016439 0.444625 0.660032 0.045 Uiso 1 1 calc R U . . .
C13 C 0.2128(2) 0.6216(2) 0.5004(2) 0.0193(6) Uani 1 1 d . . . . .
C5 C -0.0126(3) 1.0852(2) 0.6503(3) 0.0302(9) Uani 1 1 d . . . . .
H5 H -0.022854 1.143211 0.666315 0.036 Uiso 1 1 calc R U . . .
C7 C -0.0716(3) 0.9575(2) 0.5661(2) 0.0237(7) Uani 1 1 d . . . . .
C8 C -0.1480(3) 0.9140(2) 0.5036(2) 0.0264(8) Uani 1 1 d . . . . .
H8 H -0.208986 0.942991 0.480212 0.032 Uiso 1 1 calc R U . . .
C24 C 0.3047(3) 0.3864(2) 0.5492(2) 0.0203(7) Uani 1 1 d . . . . .
H24 H 0.257137 0.341633 0.560421 0.024 Uiso 1 1 calc R U . . .
C4 C 0.0756(3) 1.0433(2) 0.6865(3) 0.0291(8) Uani 1 1 d . . . . .
H4 H 0.125087 1.072588 0.727728 0.035 Uiso 1 1 calc R U . . .
C33 C 0.5068(3) 0.2828(2) 0.7221(2) 0.0274(8) Uani 1 1 d . . . . .
H33 H 0.518100 0.229216 0.751830 0.033 Uiso 1 1 calc R U . . .
C34 C 0.5776(3) 0.3469(3) 0.7391(2) 0.0286(8) Uani 1 1 d . . . . .
H34 H 0.638087 0.337843 0.780401 0.034 Uiso 1 1 calc R U . . .
C25 C 0.3173(3) 0.3686(2) 0.4598(2) 0.0225(7) Uani 1 1 d . . . . .
C36 C 0.4731(3) 0.4387(2) 0.6361(2) 0.0260(7) Uani 1 1 d . . . . .
H36 H 0.462132 0.492780 0.607270 0.031 Uiso 1 1 calc R U . . .
C35 C 0.5604(3) 0.4254(2) 0.6954(3) 0.0278(8) Uani 1 1 d . . . . .
H35 H 0.609477 0.469801 0.706747 0.033 Uiso 1 1 calc R U . . .
C20 C 0.1935(3) 0.6623(3) 0.3477(3) 0.0376(10) Uani 1 1 d . . . . .
H20A H 0.229509 0.608631 0.342338 0.056 Uiso 1 1 calc R U . . .
H20B H 0.210118 0.706812 0.310304 0.056 Uiso 1 1 calc R U . . .
H20C H 0.121682 0.651113 0.331814 0.056 Uiso 1 1 calc R U . . .
C26 C 0.2320(3) 0.3594(3) 0.3944(2) 0.0306(8) Uani 1 1 d . . . . .
H26 H 0.168545 0.358705 0.407184 0.037 Uiso 1 1 calc R U . . .
C30 C 0.4093(3) 0.3630(2) 0.4400(3) 0.0293(8) Uani 1 1 d . . . . .
H30 H 0.468514 0.366978 0.483705 0.035 Uiso 1 1 calc R U . . .
C29 C 0.4153(3) 0.3516(3) 0.3565(3) 0.0357(9) Uani 1 1 d . . . . .
H29 H 0.478634 0.346099 0.343998 0.043 Uiso 1 1 calc R U . . .
C27 C 0.2384(4) 0.3512(3) 0.3105(3) 0.0380(10) Uani 1 1 d . . . . .
H27 H 0.179614 0.347619 0.266317 0.046 Uiso 1 1 calc R U . . .
C28 C 0.3306(4) 0.3482(3) 0.2921(3) 0.0395(10) Uani 1 1 d . . . . .
H28 H 0.335558 0.343854 0.235088 0.047 Uiso 1 1 calc R U . . .
C19 C 0.3298(4) 0.7300(3) 0.4610(3) 0.0405(10) Uani 1 1 d . . . . .
H19A H 0.348570 0.746248 0.520933 0.061 Uiso 1 1 calc R U . . .
H19B H 0.333202 0.781286 0.426139 0.061 Uiso 1 1 calc R U . . .
H19C H 0.375553 0.685440 0.449881 0.061 Uiso 1 1 calc R U . . .
C37 C 0.6045(4) 0.8777(3) 0.5945(3) 0.0459(11) Uani 1 1 d . . . . .
H37 H 0.644050 0.823229 0.609608 0.055 Uiso 1 1 calc R U . . .
Au2 Au 0.2444(3) 0.7858(3) 0.6841(2) 0.0270(8) Uani 0.3 1 d . . P A 2
Cl1 Cl 0.3940(11) 0.7863(9) 0.7819(9) 0.066(4) Uani 0.3 1 d . . P A 2


_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
AU1a Cl02 2.263(5) . ?
AU1a C1 1.967(4) . ?
AU2b Cl1 2.289(15) . ?
Cl2 C37 1.769(5) . ?
Cl4 C37 1.788(5) . ?
Cl3 C37 1.726(5) . ?
N1 C1 1.349(4) . ?
N1 C11 1.377(4) . ?
N1 C12 1.449(4) . ?
N2 C1 1.370(4) . ?
N2 C2 1.433(4) . ?
N2 C10 1.407(4) . ?
C1 Au2 2.010(5) . ?
C2 C3 1.396(5) . ?
C2 C7 1.405(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.361(5) . ?
C15 C16 1.392(5) . ?
C15 C14 1.395(4) . ?
C15 C24 1.530(4) . ?
C17 C21 1.514(5) . ?
C17 C16 1.392(4) . ?
C17 C12 1.407(4) . ?
C21 H21 1.0000 . ?
C21 C22 1.532(5) . ?
C21 C23 1.531(5) . ?
C16 H16 0.9500 . ?
C10 C9 1.423(5) . ?
C32 H32 0.9500 . ?
C32 C31 1.396(5) . ?
C32 C33 1.395(6) . ?
C3 C4 1.394(5) . ?
C12 C13 1.397(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.371(6) . ?
C6 C7 1.416(5) . ?
C9 H9 0.9500 . ?
C9 C8 1.344(5) . ?
C14 H14 0.9500 . ?
C14 C13 1.407(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C31 C24 1.519(5) . ?
C31 C36 1.392(5) . ?
C18 H18 1.0000 . ?
C18 C13 1.526(5) . ?
C18 C20 1.528(6) . ?
C18 C19 1.534(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C4 1.381(6) . ?
C7 C8 1.445(6) . ?
C8 H8 0.9500 . ?
C24 H24 1.0000 . ?
C24 C25 1.532(5) . ?
C4 H4 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.372(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.393(5) . ?
C25 C26 1.394(5) . ?
C25 C30 1.389(5) . ?
C36 H36 0.9500 . ?
C36 C35 1.369(5) . ?
C35 H35 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C27 1.396(5) . ?
C30 H30 0.9500 . ?
C30 C29 1.392(6) . ?
C29 H29 0.9500 . ?
C29 C28 1.373(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.380(6) . ?
C28 H28 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C37 H37 1.0000 . ?

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
C1 N1 C11 112.3(3) . . ?
C1 N1 C12 124.7(3) . . ?
C11 N1 C12 123.0(3) . . ?
C1 N2 C2 128.8(3) . . ?
C1 N2 C10 110.4(3) . . ?
C10 N2 C2 120.9(3) . . ?
N1 C1 Au1 121.6(2) . . ?
N1 C1 N2 104.4(3) . . ?
N1 C1 Au2 121.5(3) . . ?
N2 C1 Au1 133.8(2) . . ?
N2 C1 Au2 134.0(3) . . ?
C3 C2 N2 121.9(3) . . ?
C3 C2 C7 121.3(3) . . ?
C7 C2 N2 116.7(3) . . ?
N1 C11 H11 126.7 . . ?
C10 C11 N1 106.6(3) . . ?
C10 C11 H11 126.7 . . ?
C16 C15 C14 118.9(3) . . ?
C16 C15 C24 119.0(3) . . ?
C14 C15 C24 122.0(3) . . ?
C16 C17 C21 120.5(3) . . ?
C16 C17 C12 117.4(3) . . ?
C12 C17 C21 122.0(3) . . ?
C17 C21 H21 107.9 . . ?
C17 C21 C22 111.1(3) . . ?
C17 C21 C23 110.8(3) . . ?
C22 C21 H21 107.9 . . ?
C23 C21 H21 107.9 . . ?
C23 C21 C22 111.0(3) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 C15 122.0(3) . . ?
C17 C16 H16 119.0 . . ?
N2 C10 C9 120.6(3) . . ?
C11 C10 N2 106.2(3) . . ?
C1 AU1a Cl02 176.46(16) . . ?
C11 C10 C9 133.2(3) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C1 AU2b Cl1 176.1(4) . . ?
C33 C32 C31 120.7(3) . . ?
C4 C3 C2 118.7(4) . . ?
C17 C12 N1 118.4(3) . . ?
C13 C12 N1 118.8(3) . . ?
C13 C12 C17 122.7(3) . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.9(4) . . ?
C7 C6 H6 119.6 . . ?
C10 C9 H9 120.2 . . ?
C8 C9 C10 119.6(4) . . ?
C8 C9 H9 120.2 . . ?
C15 C14 H14 119.3 . . ?
C15 C14 C13 121.5(3) . . ?
C13 C14 H14 119.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C32 C31 C24 119.7(3) . . ?
C36 C31 C32 118.0(3) . . ?
C36 C31 C24 122.3(3) . . ?
C13 C18 H18 108.1 . . ?
C13 C18 C20 110.9(3) . . ?
C13 C18 C19 110.4(3) . . ?
C20 C18 H18 108.1 . . ?
C20 C18 C19 111.1(3) . . ?
C19 C18 H18 108.1 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C12 C13 C14 117.3(3) . . ?
C12 C13 C18 122.7(3) . . ?
C14 C13 C18 120.0(3) . . ?
C6 C5 H5 119.8 . . ?
C6 C5 C4 120.4(3) . . ?
C4 C5 H5 119.8 . . ?
C2 C7 C6 117.7(4) . . ?
C2 C7 C8 121.4(3) . . ?
C6 C7 C8 120.9(3) . . ?
C9 C8 C7 120.8(3) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C15 C24 H24 106.2 . . ?
C15 C24 C25 111.0(3) . . ?
C31 C24 C15 113.2(3) . . ?
C31 C24 H24 106.2 . . ?
C31 C24 C25 113.3(3) . . ?
C25 C24 H24 106.2 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.9(4) . . ?
C5 C4 H4 119.6 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.1(3) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.6(4) . . ?
C35 C34 H34 120.2 . . ?
C26 C25 C24 118.4(3) . . ?
C30 C25 C24 123.4(3) . . ?
C30 C25 C26 118.2(3) . . ?
C31 C36 H36 119.3 . . ?
C35 C36 C31 121.3(3) . . ?
C35 C36 H36 119.3 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.3(4) . . ?
C36 C35 H35 119.9 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 121.0(4) . . ?
C27 C26 H26 119.5 . . ?
C25 C30 H30 119.8 . . ?
C25 C30 C29 120.5(4) . . ?
C29 C30 H30 119.8 . . ?
C30 C29 H29 119.7 . . ?
C28 C29 C30 120.7(4) . . ?
C28 C29 H29 119.7 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.6(4) . . ?
C28 C27 H27 120.2 . . ?
C29 C28 C27 119.8(4) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Cl2 C37 Cl4 108.3(3) . . ?
Cl2 C37 H37 108.7 . . ?
Cl4 C37 H37 108.7 . . ?
Cl3 C37 Cl2 111.5(3) . . ?
Cl3 C37 Cl4 111.0(3) . . ?
Cl3 C37 H37 108.7 . . ?

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
C11 N1 C1 AU1a 175.1(2) . . . . ?
N1 C11 C10 N2 -0.2(4) . . . . ?
N1 C11 C10 C9 178.8(4) . . . . ?
C11 N1 C1 AU2b 177.5(2) . . . . ?
C12 N1 C1 AU1a -3.6(4) . . . . ?
C12 N1 C1 AU2b -1.2(4) . . . . ?
N1 C12 C13 C14 -175.0(3) . . . . ?
N1 C12 C13 C18 3.9(5) . . . . ?
N2 C2 C3 C4 178.7(3) . . . . ?
C2 N2 C1 AU1a 7.2(5) . . . . ?
N2 C2 C7 C6 -178.4(3) . . . . ?
N2 C2 C7 C8 0.9(5) . . . . ?
C2 N2 C1 AU2b 4.4(5) . . . . ?
C10 N2 C1 AU1a -174.4(3) . . . . ?
C10 N2 C1 AU2b -177.3(3) . . . . ?
N2 C10 C9 C8 0.6(5) . . . . ?
C1 N1 C11 C10 0.3(4) . . . . ?
C1 N1 C12 C17 90.6(4) . . . . ?
C1 N1 C12 C13 -92.4(4) . . . . ?
C1 N2 C2 C3 -1.1(5) . . . . ?
C1 N2 C2 C7 178.1(3) . . . . ?
C1 N2 C10 C11 0.1(4) . . . . ?
C1 N2 C10 C9 -179.1(3) . . . . ?
C2 N2 C1 N1 -178.2(3) . . . . ?
C2 N2 C10 C11 178.5(3) . . . . ?
C2 N2 C10 C9 -0.6(5) . . . . ?
C2 C3 C4 C5 -0.3(5) . . . . ?
C2 C7 C8 C9 -1.0(5) . . . . ?
C11 N1 C1 N2 -0.2(4) . . . . ?
C11 N1 C12 C17 -88.0(4) . . . . ?
C11 N1 C12 C13 89.0(4) . . . . ?
C11 C10 C9 C8 -178.4(4) . . . . ?
C15 C14 C13 C12 2.0(5) . . . . ?
C15 C14 C13 C18 -176.9(3) . . . . ?
C15 C24 C25 C26 -64.6(4) . . . . ?
C15 C24 C25 C30 113.9(4) . . . . ?
C17 C12 C13 C14 1.8(5) . . . . ?
C17 C12 C13 C18 -179.3(3) . . . . ?
C21 C17 C16 C15 178.0(3) . . . . ?
C21 C17 C12 N1 -3.6(5) . . . . ?
C21 C17 C12 C13 179.5(3) . . . . ?
C16 C15 C14 C13 -4.3(5) . . . . ?
C16 C15 C24 C31 -82.8(4) . . . . ?
C16 C15 C24 C25 148.5(3) . . . . ?
C16 C17 C21 C22 61.2(4) . . . . ?
C16 C17 C21 C23 -62.7(4) . . . . ?
C16 C17 C12 N1 173.8(3) . . . . ?
C16 C17 C12 C13 -3.1(5) . . . . ?
C10 N2 C1 N1 0.1(3) . . . . ?
C10 N2 C2 C3 -179.2(3) . . . . ?
C10 N2 C2 C7 -0.1(4) . . . . ?
C10 C9 C8 C7 0.2(5) . . . . ?
C32 C31 C24 C15 136.1(3) . . . . ?
C32 C31 C24 C25 -96.4(4) . . . . ?
C32 C31 C36 C35 0.5(5) . . . . ?
C32 C33 C34 C35 0.2(6) . . . . ?
C3 C2 C7 C6 0.7(5) . . . . ?
C3 C2 C7 C8 -180.0(3) . . . . ?
C12 N1 C1 N2 -178.9(3) . . . . ?
C12 N1 C11 C10 179.0(3) . . . . ?
C12 C17 C21 C22 -121.5(4) . . . . ?
C12 C17 C21 C23 114.6(4) . . . . ?
C12 C17 C16 C15 0.6(5) . . . . ?
C6 C5 C4 C3 0.6(6) . . . . ?
C6 C7 C8 C9 178.3(3) . . . . ?
C14 C15 C16 C17 3.0(5) . . . . ?
C14 C15 C24 C31 99.1(4) . . . . ?
C14 C15 C24 C25 -29.6(4) . . . . ?
C31 C32 C33 C34 -0.4(6) . . . . ?
C31 C24 C25 C26 166.8(3) . . . . ?
C31 C24 C25 C30 -14.7(5) . . . . ?
C31 C36 C35 C34 -0.7(6) . . . . ?
C5 C6 C7 C2 -0.4(5) . . . . ?
C5 C6 C7 C8 -179.7(3) . . . . ?
C7 C2 C3 C4 -0.4(5) . . . . ?
C7 C6 C5 C4 -0.2(6) . . . . ?
C24 C15 C16 C17 -175.2(3) . . . . ?
C24 C15 C14 C13 173.8(3) . . . . ?
C24 C31 C36 C35 -177.3(3) . . . . ?
C24 C25 C26 C27 174.0(4) . . . . ?
C24 C25 C30 C29 -176.3(3) . . . . ?
C33 C32 C31 C24 177.9(3) . . . . ?
C33 C32 C31 C36 0.1(5) . . . . ?
C33 C34 C35 C36 0.4(6) . . . . ?
C25 C26 C27 C28 2.9(6) . . . . ?
C25 C30 C29 C28 1.9(6) . . . . ?
C36 C31 C24 C15 -46.2(4) . . . . ?
C36 C31 C24 C25 81.3(4) . . . . ?
C20 C18 C13 C12 -120.2(4) . . . . ?
C20 C18 C13 C14 58.6(4) . . . . ?
C26 C25 C30 C29 2.3(5) . . . . ?
C26 C27 C28 C29 1.3(7) . . . . ?
C30 C25 C26 C27 -4.6(6) . . . . ?
C30 C29 C28 C27 -3.7(6) . . . . ?
C19 C18 C13 C12 116.2(4) . . . . ?
C19 C18 C13 C14 -64.9(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_AuL5_o_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2432304'
loop_
_audit_author_name
_audit_author_address
'HIMANSHU SONKER'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2025-03-19 deposited with the CCDC.	2025-06-17 downloaded from the CCDC.
;
_audit_creation_date             2025-02-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.17 svn.r577a77a9 for OlexSys, GUI svn.r6817)
;
_chemical_formula_moiety         'C43 H31 Au Cl2 N2'
_chemical_formula_sum            'C43 H31 Au1 Cl2 N2'
_chemical_formula_weight         843.610
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Au -1.91220 8.83481 16.88190 18.59130 25.55820 5.86000 0.46110 8.62160 1.48260
36.39560 12.06580 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cl 0.14908 0.15974 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   20.900(3)
_cell_length_b                   19.148(4)
_cell_length_c                   18.831(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.274(5)
_cell_angle_gamma                90
_cell_volume                     7530(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      2.39
_exptl_absorpt_coefficient_mu    4.081
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5393
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1115 before and 0.0714 after correction.
The Ratio of minimum to maximum transmission is 0.7232.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_description       block
_exptl_crystal_F_000             3320.988
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.9994
_diffrn_reflns_Laue_measured_fraction_max 0.9978
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            62696
_diffrn_reflns_point_group_measured_fraction_full 0.9994
_diffrn_reflns_point_group_measured_fraction_max 0.9978
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.13
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              27
_reflns_limit_h_min              -27
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                7838
_reflns_number_total             9380
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_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  'olex2.refine 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.8653
_refine_diff_density_min         -1.2067
_refine_diff_density_rms         0.1427
_refine_ls_d_res_high            0.7484
_refine_ls_d_res_low             9.5738
_refine_ls_goodness_of_fit_ref   1.0236
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    62
_refine_ls_number_parameters     433
_refine_ls_number_reflns         9380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0286
_refine_ls_restrained_S_all      1.0236
_refine_ls_shift/su_max          -0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0182P)²+16.1799P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0647
_olex2_refinement_description    
;
;
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_refinement_flags_posn
Au1 Au 0.329981(5) 0.543613(6) 0.690133(6) 0.02133(4) Uani 1.000000 .
Cl2 Cl 0.06664(4) 0.64890(4) 0.49611(4) 0.03387(19) Uani 1.000000 .
Cl1 Cl 0.36343(5) 0.45858(5) 0.61635(6) 0.0466(2) Uani 1.000000 .
N1 N 0.23750(11) 0.64122(12) 0.75336(12) 0.0168(5) Uani 1.000000 .
N2 N 0.31770(11) 0.62658(12) 0.82678(12) 0.0185(5) Uani 1.000000 .
C1 C 0.29622(13) 0.61084(14) 0.75979(15) 0.0175(6) Uani 1.000000 .
C25 C 0.30778(13) 0.74877(13) 0.66467(15) 0.0171(5) Uani 1.000000 .
C31 C 0.16388(13) 0.51700(14) 0.71842(15) 0.0174(6) Uani 1.000000 .
H31 H 0.21023(13) 0.50699(14) 0.72903(15) 0.0209(7) Uiso 1.000000 R
C17 C 0.16144(13) 0.58209(14) 0.67132(15) 0.0168(5) Uani 1.000000 .
C30 C 0.32978(14) 0.70981(14) 0.60819(15) 0.0194(6) Uani 1.000000 .
H30 H 0.30018(14) 0.69345(14) 0.57238(15) 0.0232(7) Uiso 1.000000 R
C18 C 0.23713(13) 0.76615(14) 0.66989(15) 0.0184(6) Uani 1.000000 .
H18 H 0.22979(13) 0.77598(14) 0.72108(15) 0.0221(7) Uiso 1.000000 R
C19 C 0.21787(14) 0.83167(14) 0.62859(17) 0.0242(6) Uani 1.000000 .
C16 C 0.12161(13) 0.58522(15) 0.61042(15) 0.0201(6) Uani 1.000000 .
H16 H 0.09675(13) 0.54575(15) 0.59613(15) 0.0241(7) Uiso 1.000000 R
C11 C 0.37799(14) 0.60993(15) 0.86080(17) 0.0238(6) Uani 1.000000 .
C12 C 0.19750(13) 0.64158(14) 0.68923(14) 0.0159(5) Uani 1.000000 .
C38 C 0.13426(14) 0.53090(14) 0.78968(15) 0.0186(6) Uani 1.000000 .
C3 C 0.27131(14) 0.66476(15) 0.86286(15) 0.0216(6) Uani 1.000000 .
C13 C 0.19503(13) 0.70356(14) 0.64871(15) 0.0168(5) Uani 1.000000 .
C26 C 0.35165(14) 0.77203(15) 0.71642(17) 0.0236(6) Uani 1.000000 .
H26 H 0.33733(14) 0.79898(15) 0.75505(17) 0.0283(8) Uiso 1.000000 R
C29 C 0.39431(14) 0.69458(15) 0.60352(17) 0.0241(6) Uani 1.000000 .
H29 H 0.40885(14) 0.66859(15) 0.56432(17) 0.0289(8) Uiso 1.000000 R
C20 C 0.24667(16) 0.85183(15) 0.56689(17) 0.0275(7) Uani 1.000000 .
H20 H 0.28203(16) 0.82585(15) 0.55086(17) 0.0330(8) Uiso 1.000000 R
C2 C 0.22158(14) 0.67421(14) 0.81559(15) 0.0205(6) Uani 1.000000 .
H2 H 0.18307(14) 0.69882(14) 0.82362(15) 0.0246(7) Uiso 1.000000 R
C14 C 0.15415(13) 0.70466(15) 0.58876(16) 0.0209(6) Uani 1.000000 .
H14 H 0.15081(13) 0.74552(15) 0.56024(16) 0.0251(7) Uiso 1.000000 R
C32 C 0.13668(14) 0.45309(14) 0.67980(15) 0.0188(6) Uani 1.000000 .
C37 C 0.07279(15) 0.43368(16) 0.68282(17) 0.0247(6) Uani 1.000000 .
H37 H 0.04508(15) 0.45950(16) 0.71179(17) 0.0297(8) Uiso 1.000000 R
C10 C 0.42781(15) 0.58073(16) 0.82424(19) 0.0289(7) Uani 1.000000 .
H10 H 0.42375(15) 0.57495(16) 0.77416(19) 0.0346(9) Uiso 1.000000 R
C34 C 0.15226(17) 0.35749(17) 0.59859(18) 0.0333(8) Uani 1.000000 .
H34 H 0.17972(17) 0.33128(17) 0.56968(18) 0.0399(9) Uiso 1.000000 R
C4 C 0.28099(17) 0.67972(17) 0.93629(17) 0.0296(7) Uani 1.000000 .
H4 H 0.24934(17) 0.70440(17) 0.96104(17) 0.0355(9) Uiso 1.000000 R
C15 C 0.11831(13) 0.64617(15) 0.57067(15) 0.0209(6) Uani 1.000000 .
C27 C 0.41626(15) 0.75647(16) 0.71255(19) 0.0301(7) Uani 1.000000 .
H27 H 0.44589(15) 0.77257(16) 0.74846(19) 0.0361(9) Uiso 1.000000 R
C28 C 0.43747(15) 0.71735(15) 0.65614(18) 0.0283(7) Uani 1.000000 .
H28 H 0.48161(15) 0.70620(15) 0.65363(18) 0.0340(8) Uiso 1.000000 R
C43 C 0.08110(14) 0.57341(17) 0.79586(16) 0.0245(6) Uani 1.000000 .
H43 H 0.06191(14) 0.59456(17) 0.75466(16) 0.0295(8) Uiso 1.000000 R
C6 C 0.38521(16) 0.62433(18) 0.93356(17) 0.0320(8) Uani 1.000000 .
C33 C 0.17628(16) 0.41464(16) 0.63705(17) 0.0267(7) Uani 1.000000 .
C8 C 0.49077(17) 0.5703(2) 0.9329(2) 0.0429(10) Uani 1.000000 .
H8 H 0.52844(17) 0.5547(2) 0.9580(2) 0.0515(12) Uiso 1.000000 R
C9 C 0.48345(16) 0.56000(18) 0.8608(2) 0.0364(9) Uani 1.000000 .
H9 H 0.51681(16) 0.53853(18) 0.8358(2) 0.0437(10) Uiso 1.000000 R
C39 C 0.16172(17) 0.50062(18) 0.85064(17) 0.0327(8) Uani 1.000000 .
C36 C 0.04891(17) 0.37709(17) 0.64410(17) 0.0305(7) Uani 1.000000 .
H36 H 0.00502(17) 0.36473(17) 0.64638(17) 0.0366(9) Uiso 1.000000 R
C35 C 0.08858(18) 0.33889(17) 0.60245(18) 0.0342(8) Uani 1.000000 .
H35 H 0.07230(18) 0.29983(17) 0.57641(18) 0.0411(9) Uiso 1.000000 R
C5 C 0.33524(17) 0.65875(19) 0.97060(18) 0.0356(8) Uani 1.000000 .
H5 H 0.34069(17) 0.66680(19) 1.02025(18) 0.0427(10) Uiso 1.000000 R
C7 C 0.44320(18) 0.6032(2) 0.9684(2) 0.0425(10) Uani 1.000000 .
C21 C 0.2247(2) 0.90964(17) 0.5277(2) 0.0404(9) Uani 1.000000 .
H21 H 0.2448(2) 0.92241(17) 0.4852(2) 0.0484(11) Uiso 1.000000 R
C40 C 0.1361(2) 0.5133(2) 0.91651(19) 0.0424(9) Uani 1.000000 .
C24 C 0.16809(19) 0.87210(19) 0.6516(3) 0.0519(11) Uani 1.000000 .
H24 H 0.14843(19) 0.86083(19) 0.6948(3) 0.0623(14) Uiso 1.000000 R
C42 C 0.05562(16) 0.58535(18) 0.86190(18) 0.0319(7) Uani 1.000000 .
H42 H 0.01895(16) 0.61427(18) 0.86542(18) 0.0383(9) Uiso 1.000000 R
C41 C 0.08315(19) 0.55559(19) 0.92207(18) 0.0370(8) Uani 1.000000 .
C22 C 0.1746(2) 0.94750(19) 0.5506(3) 0.0602(14) Uani 1.000000 .
H22 H 0.1592(2) 0.98656(19) 0.5240(3) 0.0723(16) Uiso 1.000000 R
C23 C 0.1466(2) 0.9294(2) 0.6118(4) 0.0799(18) Uani 1.000000 .
H23 H 0.1117(2) 0.9562(2) 0.6277(4) 0.096(2) Uiso 1.000000 R
H7 H 0.44943(18) 0.6121(2) 1.0178(2) 0.0510(12) Uiso 1.000000 R
H39 H 0.19806(17) 0.47118(18) 0.84734(17) 0.0392(9) Uiso 1.000000 R
H40 H 0.1553(2) 0.4927(2) 0.95800(19) 0.0509(11) Uiso 1.000000 R
H41 H 0.06582(19) 0.56407(19) 0.96715(18) 0.0444(10) Uiso 1.000000 R
H33 H 0.22003(16) 0.42734(16) 0.63399(17) 0.0320(8) Uiso 1.000000 R


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 Cl1 2.2689(9) . ?
Au1 C1 1.987(3) . ?
Cl2 C15 1.738(3) . ?
N1 C1 1.359(3) . ?
N1 C12 1.441(3) . ?
N1 C2 1.384(3) . ?
N2 C1 1.356(4) . ?
N2 C11 1.427(4) . ?
N2 C3 1.410(4) . ?
C25 C30 1.392(4) . ?
C25 C18 1.521(4) . ?
C25 C26 1.385(4) . ?
C31 H31 1.0000 . ?
C31 C17 1.529(4) . ?
C31 C38 1.523(4) . ?
C31 C32 1.522(4) . ?
C17 C16 1.391(4) . ?
C17 C12 1.400(4) . ?
C30 H30 0.9500 . ?
C30 C29 1.386(4) . ?
C18 H18 1.0000 . ?
C18 C19 1.522(4) . ?
C18 C13 1.530(4) . ?
C19 C20 1.384(5) . ?
C19 C24 1.381(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.387(4) . ?
C11 C10 1.388(5) . ?
C11 C6 1.400(5) . ?
C12 C13 1.411(4) . ?
C38 C43 1.386(4) . ?
C38 C39 1.389(4) . ?
C3 C2 1.354(4) . ?
C3 C4 1.419(4) . ?
C13 C14 1.389(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.388(4) . ?
C29 H29 0.9500 . ?
C29 C28 1.384(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.397(4) . ?
C2 H2 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.382(4) . ?
C32 C37 1.389(4) . ?
C32 C33 1.389(4) . ?
C37 H37 0.9500 . ?
C37 C36 1.388(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.386(5) . ?
C34 H34 0.9500 . ?
C34 C33 1.395(4) . ?
C34 C35 1.382(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.344(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(5) . ?
C28 H28 0.9500 . ?
C43 H43 0.9500 . ?
C43 C42 1.391(4) . ?
C6 C5 1.439(5) . ?
C6 C7 1.414(5) . ?
C33 H33 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.375(6) . ?
C8 C7 1.373(6) . ?
C9 H9 0.9500 . ?
C39 C40 1.392(5) . ?
C39 H39 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.374(5) . ?
C35 H35 0.9500 . ?
C5 H5 0.9500 . ?
C7 H7 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.358(6) . ?
C40 C41 1.379(5) . ?
C40 H40 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.394(6) . ?
C42 H42 0.9500 . ?
C42 C41 1.374(5) . ?
C41 H41 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.357(7) . ?
C23 H23 0.9500 . ?

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
C1 Au1 Cl1 174.40(8) . . ?
C12 N1 C1 124.6(2) . . ?
C2 N1 C1 111.5(2) . . ?
C2 N1 C12 123.8(2) . . ?
C11 N2 C1 128.5(3) . . ?
C3 N2 C1 110.8(2) . . ?
C3 N2 C11 120.8(2) . . ?
N1 C1 Au1 124.1(2) . . ?
N2 C1 Au1 130.2(2) . . ?
N2 C1 N1 104.6(2) . . ?
C18 C25 C30 121.2(3) . . ?
C26 C25 C30 118.7(3) . . ?
C26 C25 C18 120.1(3) . . ?
C17 C31 H31 106.37(14) . . ?
C38 C31 H31 106.37(15) . . ?
C38 C31 C17 111.3(2) . . ?
C32 C31 H31 106.37(15) . . ?
C32 C31 C17 112.0(2) . . ?
C32 C31 C38 113.8(2) . . ?
C16 C17 C31 121.2(2) . . ?
C12 C17 C31 121.2(3) . . ?
C12 C17 C16 117.5(3) . . ?
H30 C30 C25 119.57(17) . . ?
C29 C30 C25 120.9(3) . . ?
C29 C30 H30 119.57(18) . . ?
H18 C18 C25 106.86(15) . . ?
C19 C18 C25 112.7(2) . . ?
C19 C18 H18 106.86(16) . . ?
C13 C18 C25 111.2(2) . . ?
C13 C18 H18 106.86(15) . . ?
C13 C18 C19 112.0(2) . . ?
C20 C19 C18 122.9(3) . . ?
C24 C19 C18 119.3(3) . . ?
C24 C19 C20 117.8(3) . . ?
H16 C16 C17 120.12(16) . . ?
C15 C16 C17 119.8(3) . . ?
C15 C16 H16 120.12(17) . . ?
C10 C11 N2 122.3(3) . . ?
C6 C11 N2 117.0(3) . . ?
C6 C11 C10 120.7(3) . . ?
C17 C12 N1 119.1(2) . . ?
C13 C12 N1 117.7(2) . . ?
C13 C12 C17 123.1(3) . . ?
C43 C38 C31 122.1(3) . . ?
C39 C38 C31 119.1(3) . . ?
C39 C38 C43 118.8(3) . . ?
C2 C3 N2 106.1(2) . . ?
C4 C3 N2 120.0(3) . . ?
C4 C3 C2 133.6(3) . . ?
C12 C13 C18 120.6(2) . . ?
C14 C13 C18 121.9(2) . . ?
C14 C13 C12 117.4(2) . . ?
H26 C26 C25 119.58(18) . . ?
C27 C26 C25 120.8(3) . . ?
C27 C26 H26 119.58(18) . . ?
H29 C29 C30 120.11(18) . . ?
C28 C29 C30 119.8(3) . . ?
C28 C29 H29 120.11(18) . . ?
H20 C20 C19 119.36(18) . . ?
C21 C20 C19 121.3(3) . . ?
C21 C20 H20 119.4(2) . . ?
C3 C2 N1 107.0(2) . . ?
H2 C2 N1 126.51(16) . . ?
H2 C2 C3 126.51(17) . . ?
H14 C14 C13 120.07(16) . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 120.07(17) . . ?
C37 C32 C31 122.5(3) . . ?
C33 C32 C31 118.9(3) . . ?
C33 C32 C37 118.5(3) . . ?
H37 C37 C32 119.55(18) . . ?
C36 C37 C32 120.9(3) . . ?
C36 C37 H37 119.6(2) . . ?
H10 C10 C11 119.99(19) . . ?
C9 C10 C11 120.0(3) . . ?
C9 C10 H10 120.0(2) . . ?
C33 C34 H34 119.9(2) . . ?
C35 C34 H34 119.93(19) . . ?
C35 C34 C33 120.1(3) . . ?
H4 C4 C3 120.23(19) . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4 120.2(2) . . ?
C16 C15 Cl2 118.5(2) . . ?
C14 C15 Cl2 119.2(2) . . ?
C14 C15 C16 122.3(3) . . ?
H27 C27 C26 120.08(18) . . ?
C28 C27 C26 119.8(3) . . ?
C28 C27 H27 120.08(18) . . ?
C27 C28 C29 120.0(3) . . ?
H28 C28 C29 120.02(18) . . ?
H28 C28 C27 120.02(18) . . ?
H43 C43 C38 119.73(18) . . ?
C42 C43 C38 120.5(3) . . ?
C42 C43 H43 119.7(2) . . ?
C5 C6 C11 120.8(3) . . ?
C7 C6 C11 117.0(3) . . ?
C7 C6 C5 122.1(3) . . ?
C34 C33 C32 120.4(3) . . ?
H33 C33 C32 119.78(18) . . ?
H33 C33 C34 119.8(2) . . ?
C9 C8 H8 120.3(2) . . ?
C7 C8 H8 120.3(2) . . ?
C7 C8 C9 119.4(3) . . ?
C8 C9 C10 120.5(4) . . ?
H9 C9 C10 119.7(2) . . ?
H9 C9 C8 119.7(2) . . ?
C40 C39 C38 120.2(3) . . ?
H39 C39 C38 119.91(18) . . ?
H39 C39 C40 119.9(2) . . ?
H36 C36 C37 119.9(2) . . ?
C35 C36 C37 120.2(3) . . ?
C35 C36 H36 119.91(19) . . ?
C36 C35 C34 119.8(3) . . ?
H35 C35 C34 120.11(19) . . ?
H35 C35 C36 120.11(19) . . ?
C6 C5 C4 121.3(3) . . ?
H5 C5 C4 119.4(2) . . ?
H5 C5 C6 119.37(19) . . ?
C8 C7 C6 122.0(3) . . ?
H7 C7 C6 119.0(2) . . ?
H7 C7 C8 119.0(2) . . ?
H21 C21 C20 120.1(2) . . ?
C22 C21 C20 119.7(4) . . ?
C22 C21 H21 120.1(3) . . ?
C41 C40 C39 120.6(3) . . ?
H40 C40 C39 119.7(2) . . ?
H40 C40 C41 119.7(2) . . ?
H24 C24 C19 119.9(2) . . ?
C23 C24 C19 120.2(4) . . ?
C23 C24 H24 119.9(3) . . ?
H42 C42 C43 119.8(2) . . ?
C41 C42 C43 120.4(3) . . ?
C41 C42 H42 119.8(2) . . ?
C42 C41 C40 119.5(3) . . ?
H41 C41 C40 120.3(2) . . ?
H41 C41 C42 120.3(2) . . ?
H22 C22 C21 120.1(3) . . ?
C23 C22 C21 119.8(4) . . ?
C23 C22 H22 120.1(3) . . ?
C22 C23 C24 121.2(4) . . ?
H23 C23 C24 119.4(3) . . ?
H23 C23 C22 119.4(3) . . ?

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 C1 N1 C12 -14.3(3) . . . . ?
Au1 C1 N1 C2 167.9(2) . . . . ?
Au1 C1 N2 C11 14.3(3) . . . . ?
Au1 C1 N2 C3 -166.2(2) . . . . ?
Cl2 C15 C16 C17 -178.5(2) . . . . ?
Cl2 C15 C14 C13 179.2(2) . . . . ?
N1 C1 N2 C11 -177.41(19) . . . . ?
N1 C1 N2 C3 2.0(2) . . . . ?
N1 C12 C17 C31 -0.1(3) . . . . ?
N1 C12 C17 C16 177.7(2) . . . . ?
N1 C12 C13 C18 4.2(3) . . . . ?
N1 C12 C13 C14 -177.1(2) . . . . ?
N1 C2 C3 N2 1.2(2) . . . . ?
N1 C2 C3 C4 -172.7(2) . . . . ?
N2 C11 C10 C9 -174.5(3) . . . . ?
N2 C11 C6 C5 -4.1(3) . . . . ?
N2 C11 C6 C7 175.5(3) . . . . ?
N2 C3 C4 C5 1.6(3) . . . . ?
C25 C30 C29 C28 1.0(3) . . . . ?
C25 C18 C19 C20 31.8(3) . . . . ?
C25 C18 C19 C24 -150.5(3) . . . . ?
C25 C18 C13 C12 64.3(3) . . . . ?
C25 C18 C13 C14 -114.4(2) . . . . ?
C25 C26 C27 C28 0.2(3) . . . . ?
C31 C17 C16 C15 177.0(3) . . . . ?
C31 C17 C12 C13 -177.7(2) . . . . ?
C31 C38 C43 C42 -179.5(3) . . . . ?
C31 C38 C39 C40 179.1(3) . . . . ?
C31 C32 C37 C36 176.8(3) . . . . ?
C31 C32 C33 C34 -177.4(3) . . . . ?
C17 C16 C15 C14 0.9(3) . . . . ?
C17 C12 C13 C18 -178.2(3) . . . . ?
C17 C12 C13 C14 0.5(3) . . . . ?
C30 C29 C28 C27 -1.3(3) . . . . ?
C18 C19 C20 C21 175.5(3) . . . . ?
C18 C19 C24 C23 -175.3(4) . . . . ?
C18 C13 C14 C15 178.2(3) . . . . ?
C19 C20 C21 C22 0.7(4) . . . . ?
C19 C24 C23 C22 -1.3(5) . . . . ?
C16 C15 C14 C13 -0.2(3) . . . . ?
C11 C10 C9 C8 -2.2(4) . . . . ?
C11 C6 C5 C4 -1.8(4) . . . . ?
C11 C6 C7 C8 0.3(4) . . . . ?
C12 C13 C14 C15 -0.5(3) . . . . ?
C38 C43 C42 C41 0.5(4) . . . . ?
C38 C39 C40 C41 0.4(4) . . . . ?
C3 C4 C5 C6 3.1(4) . . . . ?
C26 C27 C28 C29 0.7(4) . . . . ?
C20 C21 C22 C23 0.7(4) . . . . ?
C32 C37 C36 C35 0.6(4) . . . . ?
C32 C33 C34 C35 0.4(4) . . . . ?
C37 C36 C35 C34 -0.7(4) . . . . ?
C10 C9 C8 C7 -1.9(4) . . . . ?
C4 C5 C6 C7 178.6(3) . . . . ?
C43 C42 C41 C40 -0.4(4) . . . . ?
C6 C7 C8 C9 2.9(4) . . . . ?
C39 C40 C41 C42 -0.1(5) . . . . ?
C21 C22 C23 C24 -0.4(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.202 0.250 280.9 41.6 ?
2 0.000 -0.202 0.750 280.9 48.4 ?
3 0.500 0.298 0.750 280.9 48.4 ?
4 0.500 0.702 0.250 280.9 41.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
