# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3C_Au_Cz
_database_code_depnum_ccdc_archive 'CCDC 2110631'
loop_
_audit_author_name
_audit_author_address
'Alexander Romanov'
;University of East Anglia
United Kingdom
;
_audit_update_record             
;
2021-09-19 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H31 Au N2'
_chemical_formula_sum            'C40 H31 Au N2'
_chemical_formula_weight         736.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   15.6793(11)
_cell_length_b                   12.7012(6)
_cell_length_c                   15.9435(11)
_cell_angle_alpha                90
_cell_angle_beta                 110.255(8)
_cell_angle_gamma                90
_cell_volume                     2978.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    140.0(4)
_cell_measurement_reflns_used    10038
_cell_measurement_theta_min      3.2450
_cell_measurement_theta_max      32.6690

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_F_000             1456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    4.971
_shelx_estimated_absorpt_T_min   0.503
_shelx_estimated_absorpt_T_max   0.692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.63178
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;                                                         
CrysAlisPro, Agilent Technologies,                        
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01)                           
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.         
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140.0(4)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/Sapphire3 CCD'
_diffrn_measurement_method       'Thin slice ω scans'
_diffrn_detector_area_resol_mean 16.0050
_diffrn_reflns_number            29952
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.080
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7177
_reflns_number_gt                5899
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;                                                        
CrysAlisPro, Agilent Technologies,                       
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)                          
;
_computing_cell_refinement       
;                                                        
CrysAlisPro, Agilent Technologies,                       
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)                          
;
_computing_data_reduction        
;                                                        
CrysAlisPro, Agilent Technologies,                       
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)                          
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+0.1000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7177
_refine_ls_number_parameters     390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0253
_refine_ls_wR_factor_ref         0.0597
_refine_ls_wR_factor_gt          0.0563
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.40554(2) 0.00787(2) 0.27632(2) 0.01705(4) Uani 1 1 d . . . . .
C4 C 0.3524(2) -0.2179(2) 0.30014(19) 0.0170(6) Uani 1 1 d . . . . .
N1 N 0.36549(18) -0.30908(17) 0.17996(16) 0.0176(5) Uani 1 1 d . . . . .
C41 C 0.4751(2) 0.2292(2) 0.2609(2) 0.0202(6) Uani 1 1 d . . . . .
C29 C 0.4290(2) 0.2138(2) 0.3770(2) 0.0197(6) Uani 1 1 d . . . . .
C3 C 0.3447(2) -0.3194(2) 0.25638(19) 0.0179(6) Uani 1 1 d . . . . .
C2 C 0.4076(2) -0.2010(2) 0.1807(2) 0.0179(6) Uani 1 1 d . . . . .
C36 C 0.5076(2) 0.3207(2) 0.3141(2) 0.0196(6) Uani 1 1 d . . . . .
C30 C 0.3919(2) 0.1782(2) 0.4395(2) 0.0237(7) Uani 1 1 d . . . . .
H30A H 0.358682 0.115963 0.430370 0.028 Uiso 1 1 calc R U . . .
C34 C 0.4783(2) 0.3095(2) 0.3895(2) 0.0201(6) Uani 1 1 d . . . . .
C5 C 0.3292(2) -0.2004(2) 0.3814(2) 0.0183(6) Uani 1 1 d . . . . .
C26 C 0.3390(2) -0.4891(2) 0.1469(2) 0.0247(7) Uani 1 1 d . . . . .
H26A H 0.334824 -0.546188 0.109132 0.030 Uiso 1 1 calc R U . . .
C6 C 0.2564(2) -0.2517(2) 0.3947(2) 0.0226(7) Uani 1 1 d . . . . .
H6A H 0.220415 -0.297303 0.351208 0.027 Uiso 1 1 calc R U . . .
C18 C 0.3668(2) -0.1405(2) 0.09234(19) 0.0186(6) Uani 1 1 d . . . . .
C23 C 0.4168(2) -0.1167(2) 0.0379(2) 0.0261(7) Uani 1 1 d . . . . .
H23A H 0.474674 -0.144870 0.050639 0.031 Uiso 1 1 calc R U . . .
N2 N 0.42808(19) 0.16415(18) 0.29926(17) 0.0207(6) Uani 1 1 d . . . . .
C10 C 0.3806(2) -0.1313(2) 0.4474(2) 0.0211(6) Uani 1 1 d . . . . .
H10A H 0.429304 -0.096019 0.439634 0.025 Uiso 1 1 calc R U . . .
C25 C 0.3222(2) -0.5032(2) 0.2259(2) 0.0241(7) Uani 1 1 d . . . . .
H25A H 0.309625 -0.570235 0.242055 0.029 Uiso 1 1 calc R U . . .
C37 C 0.5563(2) 0.3968(2) 0.2860(2) 0.0266(7) Uani 1 1 d . . . . .
H37A H 0.578499 0.456288 0.320634 0.032 Uiso 1 1 calc R U . . .
C32 C 0.4561(2) 0.3316(2) 0.5294(2) 0.0270(7) Uani 1 1 d . . . . .
H32A H 0.465193 0.370050 0.581446 0.032 Uiso 1 1 calc R U . . .
C19 C 0.2795(2) -0.0987(2) 0.0708(2) 0.0235(7) Uani 1 1 d . . . . .
H19A H 0.244546 -0.115875 0.105550 0.028 Uiso 1 1 calc R U . . .
C24 C 0.3238(2) -0.4191(2) 0.2805(2) 0.0213(6) Uani 1 1 d . . . . .
H24A H 0.311154 -0.428526 0.332887 0.026 Uiso 1 1 calc R U . . .
C39 C 0.5392(3) 0.2920(3) 0.1546(2) 0.0298(8) Uani 1 1 d . . . . .
H39A H 0.550184 0.283803 0.101264 0.036 Uiso 1 1 calc R U . . .
C7 C 0.2371(2) -0.2353(2) 0.4725(2) 0.0255(7) Uani 1 1 d . . . . .
H7A H 0.188245 -0.270151 0.480362 0.031 Uiso 1 1 calc R U . . .
C27 C 0.3618(2) -0.3916(2) 0.1237(2) 0.0219(7) Uani 1 1 d . . . . .
C12 C 0.5116(2) -0.2145(2) 0.2144(2) 0.0197(6) Uani 1 1 d . . . . .
C33 C 0.4924(2) 0.3678(2) 0.4677(2) 0.0257(7) Uani 1 1 d . . . . .
H33A H 0.525680 0.430034 0.477672 0.031 Uiso 1 1 calc R U . . .
C20 C 0.2442(2) -0.0318(2) -0.0019(2) 0.0290(7) Uani 1 1 d . . . . .
H20A H 0.186195 -0.003912 -0.015205 0.035 Uiso 1 1 calc R U . . .
C17 C 0.5549(2) -0.3108(2) 0.2411(2) 0.0227(7) Uani 1 1 d . . . . .
H17A H 0.520069 -0.371614 0.234018 0.027 Uiso 1 1 calc R U . . .
C16 C 0.6489(2) -0.3181(3) 0.2780(2) 0.0288(7) Uani 1 1 d . . . . .
H16A H 0.676239 -0.383190 0.295959 0.035 Uiso 1 1 calc R U . . .
C22 C 0.3804(3) -0.0506(3) -0.0359(2) 0.0295(8) Uani 1 1 d . . . . .
H22A H 0.413755 -0.036115 -0.072705 0.035 Uiso 1 1 calc R U . . .
C31 C 0.4057(2) 0.2379(2) 0.5156(2) 0.0270(7) Uani 1 1 d . . . . .
H31A H 0.381361 0.215622 0.558090 0.032 Uiso 1 1 calc R U . . .
C8 C 0.2899(3) -0.1675(2) 0.5387(2) 0.0264(7) Uani 1 1 d . . . . .
C9 C 0.3607(2) -0.1141(2) 0.5245(2) 0.0249(7) Uani 1 1 d . . . . .
H9A H 0.395167 -0.066347 0.566924 0.030 Uiso 1 1 calc R U . . .
C40 C 0.4920(2) 0.2149(2) 0.1811(2) 0.0254(7) Uani 1 1 d . . . . .
H40A H 0.471882 0.154734 0.146742 0.030 Uiso 1 1 calc R U . . .
C14 C 0.6599(3) -0.1324(3) 0.2613(2) 0.0306(8) Uani 1 1 d . . . . .
H14A H 0.695172 -0.071985 0.267727 0.037 Uiso 1 1 calc R U . . .
C28 C 0.3825(3) -0.3749(2) 0.0402(2) 0.0353(9) Uani 1 1 d . . . . .
H28A H 0.440612 -0.341172 0.054548 0.053 Uiso 1 1 calc R U . . .
H28B H 0.336424 -0.331125 -0.000002 0.053 Uiso 1 1 calc R U . . .
H28C H 0.383795 -0.441589 0.012382 0.053 Uiso 1 1 calc R U . . .
C38 C 0.5709(2) 0.3826(2) 0.2066(2) 0.0288(8) Uani 1 1 d . . . . .
H38A H 0.602198 0.433707 0.186982 0.035 Uiso 1 1 calc R U . . .
C21 C 0.2955(3) -0.0065(2) -0.0545(2) 0.0306(8) Uani 1 1 d . . . . .
H21A H 0.272696 0.039887 -0.102225 0.037 Uiso 1 1 calc R U . . .
C13 C 0.5666(2) -0.1252(2) 0.2249(2) 0.0258(7) Uani 1 1 d . . . . .
H13A H 0.539728 -0.059797 0.207141 0.031 Uiso 1 1 calc R U . . .
C1 C 0.3858(2) -0.1460(2) 0.25631(19) 0.0167(6) Uani 1 1 d . . . . .
C15 C 0.7019(3) -0.2291(3) 0.2883(2) 0.0307(8) Uani 1 1 d . . . . .
H15A H 0.764857 -0.233737 0.312981 0.037 Uiso 1 1 calc R U . . .
C11 C 0.2703(3) -0.1528(3) 0.6239(2) 0.0426(10) Uani 1 1 d . . . . .
H11A H 0.214386 -0.187524 0.618871 0.064 Uiso 1 1 calc R U . . .
H11B H 0.265084 -0.078981 0.634305 0.064 Uiso 1 1 calc R U . . .
H11C H 0.318965 -0.182374 0.672964 0.064 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 C1 1.987(3) . ?
Au1 N2 2.027(2) . ?
C4 C1 1.361(4) . ?
C4 C3 1.450(4) . ?
C4 C5 1.478(4) . ?
N1 C27 1.367(3) . ?
N1 C3 1.372(4) . ?
N1 C2 1.521(3) . ?
C41 N2 1.383(4) . ?
C41 C40 1.398(4) . ?
C41 C36 1.424(4) . ?
C29 N2 1.386(4) . ?
C29 C30 1.392(4) . ?
C29 C34 1.418(4) . ?
C3 C24 1.396(4) . ?
C2 C1 1.530(4) . ?
C2 C18 1.537(4) . ?
C2 C12 1.540(4) . ?
C36 C37 1.398(4) . ?
C36 C34 1.436(4) . ?
C30 C31 1.382(4) . ?
C30 H30A 0.9300 . ?
C34 C33 1.400(4) . ?
C5 C6 1.392(4) . ?
C5 C10 1.394(4) . ?
C26 C27 1.374(4) . ?
C26 C25 1.385(5) . ?
C26 H26A 0.9300 . ?
C6 C7 1.390(4) . ?
C6 H6A 0.9300 . ?
C18 C23 1.389(4) . ?
C18 C19 1.396(4) . ?
C23 C22 1.396(4) . ?
C23 H23A 0.9300 . ?
C10 C9 1.385(4) . ?
C10 H10A 0.9300 . ?
C25 C24 1.373(4) . ?
C25 H25A 0.9300 . ?
C37 C38 1.375(5) . ?
C37 H37A 0.9300 . ?
C32 C33 1.375(5) . ?
C32 C31 1.404(5) . ?
C32 H32A 0.9300 . ?
C19 C20 1.388(4) . ?
C19 H19A 0.9300 . ?
C24 H24A 0.9300 . ?
C39 C40 1.379(4) . ?
C39 C38 1.405(5) . ?
C39 H39A 0.9300 . ?
C7 C8 1.392(5) . ?
C7 H7A 0.9300 . ?
C27 C28 1.491(4) . ?
C12 C17 1.393(4) . ?
C12 C13 1.400(4) . ?
C33 H33A 0.9300 . ?
C20 C21 1.386(5) . ?
C20 H20A 0.9300 . ?
C17 C16 1.388(5) . ?
C17 H17A 0.9300 . ?
C16 C15 1.378(5) . ?
C16 H16A 0.9300 . ?
C22 C21 1.378(5) . ?
C22 H22A 0.9300 . ?
C31 H31A 0.9300 . ?
C8 C9 1.385(5) . ?
C8 C11 1.505(4) . ?
C9 H9A 0.9300 . ?
C40 H40A 0.9300 . ?
C14 C13 1.377(5) . ?
C14 C15 1.390(5) . ?
C14 H14A 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C38 H38A 0.9300 . ?
C21 H21A 0.9300 . ?
C13 H13A 0.9300 . ?
C15 H15A 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 N2 178.71(11) . . ?
C1 C4 C3 109.4(3) . . ?
C1 C4 C5 127.2(3) . . ?
C3 C4 C5 123.4(2) . . ?
C27 N1 C3 122.7(2) . . ?
C27 N1 C2 128.1(2) . . ?
C3 N1 C2 108.3(2) . . ?
N2 C41 C40 128.5(3) . . ?
N2 C41 C36 111.1(3) . . ?
C40 C41 C36 120.4(3) . . ?
N2 C29 C30 128.0(3) . . ?
N2 C29 C34 110.6(3) . . ?
C30 C29 C34 121.3(3) . . ?
N1 C3 C24 118.8(2) . . ?
N1 C3 C4 109.7(2) . . ?
C24 C3 C4 131.5(3) . . ?
N1 C2 C1 101.8(2) . . ?
N1 C2 C18 113.7(2) . . ?
C1 C2 C18 111.0(2) . . ?
N1 C2 C12 107.9(2) . . ?
C1 C2 C12 105.9(2) . . ?
C18 C2 C12 115.4(2) . . ?
C37 C36 C41 119.7(3) . . ?
C37 C36 C34 134.9(3) . . ?
C41 C36 C34 105.4(2) . . ?
C31 C30 C29 118.2(3) . . ?
C31 C30 H30A 120.9 . . ?
C29 C30 H30A 120.9 . . ?
C33 C34 C29 119.3(3) . . ?
C33 C34 C36 134.1(3) . . ?
C29 C34 C36 106.5(2) . . ?
C6 C5 C10 118.0(3) . . ?
C6 C5 C4 121.8(3) . . ?
C10 C5 C4 120.2(3) . . ?
C27 C26 C25 120.7(3) . . ?
C27 C26 H26A 119.7 . . ?
C25 C26 H26A 119.7 . . ?
C7 C6 C5 120.6(3) . . ?
C7 C6 H6A 119.7 . . ?
C5 C6 H6A 119.7 . . ?
C23 C18 C19 118.8(3) . . ?
C23 C18 C2 122.4(3) . . ?
C19 C18 C2 118.5(3) . . ?
C18 C23 C22 120.2(3) . . ?
C18 C23 H23A 119.9 . . ?
C22 C23 H23A 119.9 . . ?
C41 N2 C29 106.4(2) . . ?
C41 N2 Au1 126.3(2) . . ?
C29 N2 Au1 123.63(19) . . ?
C9 C10 C5 121.3(3) . . ?
C9 C10 H10A 119.3 . . ?
C5 C10 H10A 119.3 . . ?
C24 C25 C26 120.6(3) . . ?
C24 C25 H25A 119.7 . . ?
C26 C25 H25A 119.7 . . ?
C38 C37 C36 119.3(3) . . ?
C38 C37 H37A 120.4 . . ?
C36 C37 H37A 120.4 . . ?
C33 C32 C31 121.4(3) . . ?
C33 C32 H32A 119.3 . . ?
C31 C32 H32A 119.3 . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 H19A 119.6 . . ?
C18 C19 H19A 119.6 . . ?
C25 C24 C3 119.1(3) . . ?
C25 C24 H24A 120.5 . . ?
C3 C24 H24A 120.5 . . ?
C40 C39 C38 121.2(3) . . ?
C40 C39 H39A 119.4 . . ?
C38 C39 H39A 119.4 . . ?
C6 C7 C8 120.8(3) . . ?
C6 C7 H7A 119.6 . . ?
C8 C7 H7A 119.6 . . ?
N1 C27 C26 118.1(3) . . ?
N1 C27 C28 120.2(3) . . ?
C26 C27 C28 121.7(3) . . ?
C17 C12 C13 117.4(3) . . ?
C17 C12 C2 123.3(3) . . ?
C13 C12 C2 119.2(3) . . ?
C32 C33 C34 118.9(3) . . ?
C32 C33 H33A 120.5 . . ?
C34 C33 H33A 120.5 . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 H20A 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C16 C17 C12 121.5(3) . . ?
C16 C17 H17A 119.3 . . ?
C12 C17 H17A 119.3 . . ?
C15 C16 C17 120.2(3) . . ?
C15 C16 H16A 119.9 . . ?
C17 C16 H16A 119.9 . . ?
C21 C22 C23 120.6(3) . . ?
C21 C22 H22A 119.7 . . ?
C23 C22 H22A 119.7 . . ?
C30 C31 C32 120.8(3) . . ?
C30 C31 H31A 119.6 . . ?
C32 C31 H31A 119.6 . . ?
C9 C8 C7 118.6(3) . . ?
C9 C8 C11 120.9(3) . . ?
C7 C8 C11 120.5(3) . . ?
C8 C9 C10 120.5(3) . . ?
C8 C9 H9A 119.8 . . ?
C10 C9 H9A 119.8 . . ?
C39 C40 C41 118.6(3) . . ?
C39 C40 H40A 120.7 . . ?
C41 C40 H40A 120.7 . . ?
C13 C14 C15 120.6(3) . . ?
C13 C14 H14A 119.7 . . ?
C15 C14 H14A 119.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C37 C38 C39 120.8(3) . . ?
C37 C38 H38A 119.6 . . ?
C39 C38 H38A 119.6 . . ?
C22 C21 C20 119.6(3) . . ?
C22 C21 H21A 120.2 . . ?
C20 C21 H21A 120.2 . . ?
C14 C13 C12 121.2(3) . . ?
C14 C13 H13A 119.4 . . ?
C12 C13 H13A 119.4 . . ?
C4 C1 C2 109.1(2) . . ?
C4 C1 Au1 130.1(2) . . ?
C2 C1 Au1 120.76(19) . . ?
C16 C15 C14 119.2(3) . . ?
C16 C15 H15A 120.4 . . ?
C14 C15 H15A 120.4 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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
C27 N1 C3 C24 3.6(4) . . . . ?
C2 N1 C3 C24 -166.2(3) . . . . ?
C27 N1 C3 C4 -178.4(3) . . . . ?
C2 N1 C3 C4 11.8(3) . . . . ?
C1 C4 C3 N1 -5.5(4) . . . . ?
C5 C4 C3 N1 176.2(3) . . . . ?
C1 C4 C3 C24 172.1(3) . . . . ?
C5 C4 C3 C24 -6.2(5) . . . . ?
C27 N1 C2 C1 178.0(3) . . . . ?
C3 N1 C2 C1 -12.8(3) . . . . ?
C27 N1 C2 C18 58.6(4) . . . . ?
C3 N1 C2 C18 -132.3(3) . . . . ?
C27 N1 C2 C12 -70.8(4) . . . . ?
C3 N1 C2 C12 98.4(3) . . . . ?
N2 C41 C36 C37 -179.5(3) . . . . ?
C40 C41 C36 C37 0.3(5) . . . . ?
N2 C41 C36 C34 0.2(3) . . . . ?
C40 C41 C36 C34 179.9(3) . . . . ?
N2 C29 C30 C31 176.0(3) . . . . ?
C34 C29 C30 C31 -1.2(5) . . . . ?
N2 C29 C34 C33 -175.6(3) . . . . ?
C30 C29 C34 C33 2.0(5) . . . . ?
N2 C29 C34 C36 1.4(3) . . . . ?
C30 C29 C34 C36 179.0(3) . . . . ?
C37 C36 C34 C33 -5.0(6) . . . . ?
C41 C36 C34 C33 175.4(3) . . . . ?
C37 C36 C34 C29 178.6(4) . . . . ?
C41 C36 C34 C29 -0.9(3) . . . . ?
C1 C4 C5 C6 145.2(3) . . . . ?
C3 C4 C5 C6 -36.8(4) . . . . ?
C1 C4 C5 C10 -35.0(5) . . . . ?
C3 C4 C5 C10 143.0(3) . . . . ?
C10 C5 C6 C7 -1.1(4) . . . . ?
C4 C5 C6 C7 178.8(3) . . . . ?
N1 C2 C18 C23 -113.8(3) . . . . ?
C1 C2 C18 C23 132.1(3) . . . . ?
C12 C2 C18 C23 11.6(4) . . . . ?
N1 C2 C18 C19 72.9(3) . . . . ?
C1 C2 C18 C19 -41.2(3) . . . . ?
C12 C2 C18 C19 -161.6(3) . . . . ?
C19 C18 C23 C22 1.2(4) . . . . ?
C2 C18 C23 C22 -172.1(3) . . . . ?
C40 C41 N2 C29 -179.1(3) . . . . ?
C36 C41 N2 C29 0.7(3) . . . . ?
C40 C41 N2 Au1 22.3(5) . . . . ?
C36 C41 N2 Au1 -158.0(2) . . . . ?
C30 C29 N2 C41 -178.7(3) . . . . ?
C34 C29 N2 C41 -1.3(3) . . . . ?
C30 C29 N2 Au1 -19.3(4) . . . . ?
C34 C29 N2 Au1 158.1(2) . . . . ?
C6 C5 C10 C9 0.3(4) . . . . ?
C4 C5 C10 C9 -179.5(3) . . . . ?
C27 C26 C25 C24 3.1(5) . . . . ?
C41 C36 C37 C38 0.9(5) . . . . ?
C34 C36 C37 C38 -178.6(3) . . . . ?
C23 C18 C19 C20 -2.1(4) . . . . ?
C2 C18 C19 C20 171.4(3) . . . . ?
C26 C25 C24 C3 -1.4(5) . . . . ?
N1 C3 C24 C25 -1.8(5) . . . . ?
C4 C3 C24 C25 -179.3(3) . . . . ?
C5 C6 C7 C8 0.0(5) . . . . ?
C3 N1 C27 C26 -2.0(5) . . . . ?
C2 N1 C27 C26 165.7(3) . . . . ?
C3 N1 C27 C28 178.2(3) . . . . ?
C2 N1 C27 C28 -14.1(5) . . . . ?
C25 C26 C27 N1 -1.3(5) . . . . ?
C25 C26 C27 C28 178.5(3) . . . . ?
N1 C2 C12 C17 -1.9(4) . . . . ?
C1 C2 C12 C17 106.5(3) . . . . ?
C18 C2 C12 C17 -130.3(3) . . . . ?
N1 C2 C12 C13 -177.3(3) . . . . ?
C1 C2 C12 C13 -68.9(3) . . . . ?
C18 C2 C12 C13 54.3(4) . . . . ?
C31 C32 C33 C34 0.1(5) . . . . ?
C29 C34 C33 C32 -1.4(5) . . . . ?
C36 C34 C33 C32 -177.4(3) . . . . ?
C18 C19 C20 C21 0.6(5) . . . . ?
C13 C12 C17 C16 1.0(4) . . . . ?
C2 C12 C17 C16 -174.5(3) . . . . ?
C12 C17 C16 C15 -0.7(5) . . . . ?
C18 C23 C22 C21 1.3(5) . . . . ?
C29 C30 C31 C32 -0.2(5) . . . . ?
C33 C32 C31 C30 0.8(5) . . . . ?
C6 C7 C8 C9 1.9(5) . . . . ?
C6 C7 C8 C11 -178.1(3) . . . . ?
C7 C8 C9 C10 -2.6(5) . . . . ?
C11 C8 C9 C10 177.4(3) . . . . ?
C5 C10 C9 C8 1.5(5) . . . . ?
C38 C39 C40 C41 0.8(5) . . . . ?
N2 C41 C40 C39 178.6(3) . . . . ?
C36 C41 C40 C39 -1.2(5) . . . . ?
C36 C37 C38 C39 -1.3(5) . . . . ?
C40 C39 C38 C37 0.4(5) . . . . ?
C23 C22 C21 C20 -2.8(5) . . . . ?
C19 C20 C21 C22 1.9(5) . . . . ?
C15 C14 C13 C12 0.1(5) . . . . ?
C17 C12 C13 C14 -0.7(5) . . . . ?
C2 C12 C13 C14 175.0(3) . . . . ?
C3 C4 C1 C2 -3.1(3) . . . . ?
C5 C4 C1 C2 175.1(3) . . . . ?
C3 C4 C1 Au1 175.7(2) . . . . ?
C5 C4 C1 Au1 -6.0(5) . . . . ?
N1 C2 C1 C4 9.5(3) . . . . ?
C18 C2 C1 C4 130.9(3) . . . . ?
C12 C2 C1 C4 -103.2(3) . . . . ?
N1 C2 C1 Au1 -169.48(19) . . . . ?
C18 C2 C1 Au1 -48.1(3) . . . . ?
C12 C2 C1 Au1 77.8(3) . . . . ?
C17 C16 C15 C14 0.1(5) . . . . ?
C13 C14 C15 C16 0.2(5) . . . . ?

_refine_diff_density_max         1.025
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.120


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Solution in 1,2-difluorobenzene was layered with Diethyl Ether'
_exptl_crystal_preparation       Luminescent
