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

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

data_03124
_database_code_depnum_ccdc_archive 'CCDC 2160186'
loop_
_audit_author_name
_audit_author_address
'Josefina Perles '
;Universidad Autonoma de Madrid
Spain
;
_audit_update_record             
;
2022-03-19 deposited with the CCDC.	2022-04-27 downloaded from the CCDC.
;
_chemical_name_systematic        
'Synthesis of [Au(4-ethynyl-7-(4-nonylphenyl)benzo[c][1,2,5]thiadiazole) (1,3-diethyl-1H-benzo[d]imidazol-3-ium)]'
_chemical_name_common            'ME 114 imida_200K'
_chemical_formula_moiety         C34H39AuN4S
_chemical_formula_sum            'C34 H39 Au N4 S'
_chemical_formula_iupac          ?
_chemical_formula_weight         732.72

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4798(3)
_cell_length_b                   12.6101(3)
_cell_length_c                   14.3603(4)
_cell_angle_alpha                97.6410(10)
_cell_angle_beta                 100.288(2)
_cell_angle_gamma                109.9550(10)
_cell_volume                     1552.35(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9941
_cell_measurement_theta_min      2.3527
_cell_measurement_theta_max      26.4130
_cell_measurement_temperature    200.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.067
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             732

_exptl_absorpt_coefficient_mu    4.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_T_max  0.74

_exptl_special_details           
;
;

_diffrn_ambient_temperature      200.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            82971
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17

_refine_special_details          
;
;

_reflns_number_total             5673
_reflns_number_gt                5359
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0157
_refine_ls_R_factor_gt           0.0138
_refine_ls_wR_factor_gt          0.0350
_refine_ls_wR_factor_ref         0.0356
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.107
_refine_ls_number_reflns         5673
_refine_ls_number_parameters     364
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0186P)²+0.4478P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'direct methods'
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.328
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au1 0.68667(2) -0.26960(2) 0.50744(2) 0.02905(4) Uani d . . . 1 . .
C C1 0.5696(3) -0.18690(18) 0.56606(16) 0.0325(5) Uani d . . . 1 . .
C C2 0.5134(2) -0.12901(18) 0.60805(16) 0.0313(5) Uani d . . . 1 . .
C C3 0.4568(2) -0.05449(18) 0.66094(15) 0.0293(5) Uani d . . . 1 . .
C C4 0.4460(3) 0.04330(19) 0.63350(16) 0.0330(5) Uani d . . . 1 . .
H H4 0.4724 0.0605 0.575 0.04 Uiso calc U . R 1 . .
C C5 0.3975(3) 0.11898(18) 0.68866(16) 0.0320(5) Uani d . . . 1 . .
H H5 0.3931 0.1849 0.665 0.038 Uiso calc U . R 1 . .
C C6 0.3560(2) 0.10430(17) 0.77426(15) 0.0277(4) Uani d . . . 1 . .
C C7 0.3643(2) 0.00246(18) 0.80462(15) 0.0285(4) Uani d . . . 1 . .
C C8 0.4126(2) -0.07549(17) 0.74847(15) 0.0302(5) Uani d . . . 1 . .
C C9 0.3102(2) 0.18933(17) 0.83018(15) 0.0285(4) Uani d . . . 1 . .
C C10 0.2645(3) 0.26795(19) 0.78594(17) 0.0336(5) Uani d . . . 1 . .
H H10 0.2597 0.2647 0.7189 0.04 Uiso calc U . R 1 . .
C C11 0.2262(3) 0.3505(2) 0.83698(17) 0.0362(5) Uani d . . . 1 . .
H H11 0.1958 0.4029 0.8044 0.043 Uiso calc U . R 1 . .
C C12 0.2309(2) 0.35846(19) 0.93397(17) 0.0342(5) Uani d . . . 1 . .
C C13 0.2746(3) 0.2800(2) 0.97808(17) 0.0407(6) Uani d . . . 1 . .
H H13 0.2779 0.2831 1.0449 0.049 Uiso calc U . R 1 . .
C C14 0.3136(3) 0.1970(2) 0.92802(17) 0.0372(5) Uani d . . . 1 . .
H H14 0.3432 0.1445 0.9609 0.045 Uiso calc U . R 1 . .
C C15 0.1894(3) 0.4485(2) 0.99052(18) 0.0409(6) Uani d . . . 1 . .
H H15A 0.1574 0.4941 0.946 0.049 Uiso calc U . R 1 . .
H H15B 0.0998 0.4091 1.0164 0.049 Uiso calc U . R 1 . .
C C16 0.3196(3) 0.5295(2) 1.07331(18) 0.0425(6) Uani d . . . 1 . .
H H16A 0.4056 0.5742 1.0469 0.051 Uiso calc U . R 1 . .
H H16B 0.3581 0.4835 1.1146 0.051 Uiso calc U . R 1 . .
C C17 0.2733(3) 0.6138(2) 1.13612(18) 0.0432(6) Uani d . . . 1 . .
H H17A 0.1754 0.5699 1.1522 0.052 Uiso calc U . R 1 . .
H H17B 0.3537 0.6483 1.1976 0.052 Uiso calc U . R 1 . .
C C18 0.2519(3) 0.71004(19) 1.09005(17) 0.0349(5) Uani d . . . 1 . .
H H18A 0.1737 0.676 1.0276 0.042 Uiso calc U . R 1 . .
H H18B 0.3506 0.7561 1.0761 0.042 Uiso calc U . R 1 . .
C C19 0.2009(3) 0.78968(19) 1.15320(17) 0.0352(5) Uani d . . . 1 . .
H H19A 0.0997 0.744 1.1644 0.042 Uiso calc U . R 1 . .
H H19B 0.2763 0.8202 1.2168 0.042 Uiso calc U . R 1 . .
C C20 0.1862(3) 0.8901(2) 1.11111(17) 0.0396(5) Uani d . . . 1 . .
H H20A 0.1093 0.8599 1.048 0.047 Uiso calc U . R 1 . .
H H20B 0.2869 0.9354 1.099 0.047 Uiso calc U . R 1 . .
C C21 0.1375(3) 0.9698(2) 1.17614(18) 0.0407(6) Uani d . . . 1 . .
H H21A 0.0323 0.9263 1.1829 0.049 Uiso calc U . R 1 . .
H H21B 0.2085 0.9938 1.2413 0.049 Uiso calc U . R 1 . .
C C22 0.1374(4) 1.0756(3) 1.1395(2) 0.0671(9) Uani d . . . 1 . .
H H22A 0.0659 1.0515 1.0745 0.081 Uiso calc U . R 1 . .
H H22B 0.2424 1.1187 1.1322 0.081 Uiso calc U . R 1 . .
C C23 0.0901(4) 1.1554(3) 1.2041(2) 0.0677(9) Uani d . . . 1 . .
H H23A -0.0135 1.1134 1.2122 0.101 Uiso calc U . R 1 . .
H H23B 0.0894 1.221 1.1747 0.101 Uiso calc U . R 1 . .
H H23C 0.1639 1.1834 1.2675 0.101 Uiso calc U . R 1 . .
C C24 0.8188(2) -0.34556(17) 0.45426(15) 0.0274(4) Uani d . . . 1 . .
C C25 0.9041(3) -0.47524(19) 0.38662(15) 0.0316(5) Uani d . . . 1 . .
C C26 0.9215(3) -0.5743(2) 0.34333(18) 0.0437(6) Uani d . . . 1 . .
H H26 0.8365 -0.6459 0.3203 0.052 Uiso calc U . R 1 . .
C C27 1.0682(4) -0.5625(3) 0.3359(2) 0.0547(7) Uani d . . . 1 . .
H H27 1.0851 -0.6281 0.3072 0.066 Uiso calc U . R 1 . .
C C28 1.1925(3) -0.4581(3) 0.3687(2) 0.0540(7) Uani d . . . 1 . .
H H28 1.2918 -0.4543 0.3618 0.065 Uiso calc U . R 1 . .
C C29 1.1761(3) -0.3604(2) 0.41063(18) 0.0440(6) Uani d . . . 1 . .
H H29 1.2614 -0.2889 0.433 0.053 Uiso calc U . R 1 . .
C C30 1.0284(2) -0.37110(18) 0.41893(15) 0.0305(5) Uani d . . . 1 . .
C C31 0.6221(3) -0.54484(19) 0.38907(18) 0.0376(5) Uani d . . . 1 . .
H H31A 0.5675 -0.5237 0.4368 0.045 Uiso calc U . R 1 . .
H H31B 0.6306 -0.6193 0.3975 0.045 Uiso calc U . R 1 . .
C C32 0.5285(3) -0.5598(2) 0.2890(2) 0.0497(6) Uani d . . . 1 . .
H H32A 0.5198 -0.4864 0.2801 0.075 Uiso calc U . R 1 . .
H H32B 0.4251 -0.6185 0.2801 0.075 Uiso calc U . R 1 . .
H H32C 0.5795 -0.5843 0.2413 0.075 Uiso calc U . R 1 . .
C C33 1.0651(3) -0.17224(19) 0.50396(18) 0.0398(6) Uani d . . . 1 . .
H H33A 1.1671 -0.1662 0.5411 0.048 Uiso calc U . R 1 . .
H H33B 1.0136 -0.1431 0.5499 0.048 Uiso calc U . R 1 . .
C C34 1.0883(4) -0.0984(2) 0.4297(2) 0.0621(8) Uani d . . . 1 . .
H H34A 1.1389 -0.1271 0.3839 0.093 Uiso calc U . R 1 . .
H H34B 1.1534 -0.0185 0.462 0.093 Uiso calc U . R 1 . .
H H34C 0.9878 -0.1015 0.3946 0.093 Uiso calc U . R 1 . .
N N1 0.4114(2) -0.16753(16) 0.78608(14) 0.0402(5) Uani d . . . 1 . .
N N2 0.3292(2) -0.03272(17) 0.88505(14) 0.0400(5) Uani d . . . 1 . .
N N3 0.7776(2) -0.45619(14) 0.40883(12) 0.0279(4) Uani d . . . 1 . .
N N4 0.97140(19) -0.29356(14) 0.45973(13) 0.0291(4) Uani d . . . 1 . .
S S1 0.35611(9) -0.15166(6) 0.88503(5) 0.05122(17) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 C1 . 1.979(2) ?
Au1 C24 . 2.009(2) ?
C1 C2 . 1.201(3) ?
C2 C3 . 1.431(3) ?
C3 C4 . 1.374(3) ?
C3 C8 . 1.423(3) ?
C4 C5 . 1.407(3) ?
C4 H4 . 0.95 ?
C5 C6 . 1.372(3) ?
C5 H5 . 0.95 ?
C6 C7 . 1.432(3) ?
C6 C9 . 1.482(3) ?
C7 N2 . 1.347(3) ?
C7 C8 . 1.433(3) ?
C8 N1 . 1.341(3) ?
C9 C14 . 1.389(3) ?
C9 C10 . 1.392(3) ?
C10 C11 . 1.379(3) ?
C10 H10 . 0.95 ?
C11 C12 . 1.375(3) ?
C11 H11 . 0.95 ?
C12 C13 . 1.380(3) ?
C12 C15 . 1.509(3) ?
C13 C14 . 1.381(3) ?
C13 H13 . 0.95 ?
C14 H14 . 0.95 ?
C15 C16 . 1.508(3) ?
C15 H15A . 0.99 ?
C15 H15B . 0.99 ?
C16 C17 . 1.529(3) ?
C16 H16A . 0.99 ?
C16 H16B . 0.99 ?
C17 C18 . 1.512(3) ?
C17 H17A . 0.99 ?
C17 H17B . 0.99 ?
C18 C19 . 1.520(3) ?
C18 H18A . 0.99 ?
C18 H18B . 0.99 ?
C19 C20 . 1.511(3) ?
C19 H19A . 0.99 ?
C19 H19B . 0.99 ?
C20 C21 . 1.522(3) ?
C20 H20A . 0.99 ?
C20 H20B . 0.99 ?
C21 C22 . 1.498(4) ?
C21 H21A . 0.99 ?
C21 H21B . 0.99 ?
C22 C23 . 1.511(4) ?
C22 H22A . 0.99 ?
C22 H22B . 0.99 ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 N3 . 1.349(3) ?
C24 N4 . 1.352(3) ?
C25 N3 . 1.382(3) ?
C25 C30 . 1.384(3) ?
C25 C26 . 1.394(3) ?
C26 C27 . 1.373(4) ?
C26 H26 . 0.95 ?
C27 C28 . 1.386(4) ?
C27 H27 . 0.95 ?
C28 C29 . 1.368(4) ?
C28 H28 . 0.95 ?
C29 C30 . 1.389(3) ?
C29 H29 . 0.95 ?
C30 N4 . 1.383(3) ?
C31 N3 . 1.464(3) ?
C31 C32 . 1.499(4) ?
C31 H31A . 0.99 ?
C31 H31B . 0.99 ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?
C33 N4 . 1.465(3) ?
C33 C34 . 1.504(4) ?
C33 H33A . 0.99 ?
C33 H33B . 0.99 ?
C34 H34A . 0.98 ?
C34 H34B . 0.98 ?
C34 H34C . 0.98 ?
N1 S1 . 1.611(2) ?
N2 S1 . 1.605(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Au1 C24 . . 176.06(8) ?
C2 C1 Au1 . . 173.0(2) ?
C1 C2 C3 . . 176.2(2) ?
C4 C3 C8 . . 115.40(19) ?
C4 C3 C2 . . 123.1(2) ?
C8 C3 C2 . . 121.47(19) ?
C3 C4 C5 . . 122.6(2) ?
C3 C4 H4 . . 118.7 ?
C5 C4 H4 . . 118.7 ?
C6 C5 C4 . . 124.6(2) ?
C6 C5 H5 . . 117.7 ?
C4 C5 H5 . . 117.7 ?
C5 C6 C7 . . 114.32(19) ?
C5 C6 C9 . . 121.81(19) ?
C7 C6 C9 . . 123.86(19) ?
N2 C7 C6 . . 126.4(2) ?
N2 C7 C8 . . 112.19(19) ?
C6 C7 C8 . . 121.38(19) ?
N1 C8 C3 . . 124.5(2) ?
N1 C8 C7 . . 113.87(19) ?
C3 C8 C7 . . 121.67(19) ?
C14 C9 C10 . . 116.8(2) ?
C14 C9 C6 . . 122.75(19) ?
C10 C9 C6 . . 120.41(19) ?
C11 C10 C9 . . 121.6(2) ?
C11 C10 H10 . . 119.2 ?
C9 C10 H10 . . 119.2 ?
C12 C11 C10 . . 121.4(2) ?
C12 C11 H11 . . 119.3 ?
C10 C11 H11 . . 119.3 ?
C11 C12 C13 . . 117.2(2) ?
C11 C12 C15 . . 121.9(2) ?
C13 C12 C15 . . 120.9(2) ?
C12 C13 C14 . . 122.0(2) ?
C12 C13 H13 . . 119.0 ?
C14 C13 H13 . . 119.0 ?
C13 C14 C9 . . 120.8(2) ?
C13 C14 H14 . . 119.6 ?
C9 C14 H14 . . 119.6 ?
C16 C15 C12 . . 113.68(19) ?
C16 C15 H15A . . 108.8 ?
C12 C15 H15A . . 108.8 ?
C16 C15 H15B . . 108.8 ?
C12 C15 H15B . . 108.8 ?
H15A C15 H15B . . 107.7 ?
C15 C16 C17 . . 113.7(2) ?
C15 C16 H16A . . 108.8 ?
C17 C16 H16A . . 108.8 ?
C15 C16 H16B . . 108.8 ?
C17 C16 H16B . . 108.8 ?
H16A C16 H16B . . 107.7 ?
C18 C17 C16 . . 114.7(2) ?
C18 C17 H17A . . 108.6 ?
C16 C17 H17A . . 108.6 ?
C18 C17 H17B . . 108.6 ?
C16 C17 H17B . . 108.6 ?
H17A C17 H17B . . 107.6 ?
C17 C18 C19 . . 113.18(19) ?
C17 C18 H18A . . 108.9 ?
C19 C18 H18A . . 108.9 ?
C17 C18 H18B . . 108.9 ?
C19 C18 H18B . . 108.9 ?
H18A C18 H18B . . 107.8 ?
C20 C19 C18 . . 114.32(19) ?
C20 C19 H19A . . 108.7 ?
C18 C19 H19A . . 108.7 ?
C20 C19 H19B . . 108.7 ?
C18 C19 H19B . . 108.7 ?
H19A C19 H19B . . 107.6 ?
C19 C20 C21 . . 113.5(2) ?
C19 C20 H20A . . 108.9 ?
C21 C20 H20A . . 108.9 ?
C19 C20 H20B . . 108.9 ?
C21 C20 H20B . . 108.9 ?
H20A C20 H20B . . 107.7 ?
C22 C21 C20 . . 113.8(2) ?
C22 C21 H21A . . 108.8 ?
C20 C21 H21A . . 108.8 ?
C22 C21 H21B . . 108.8 ?
C20 C21 H21B . . 108.8 ?
H21A C21 H21B . . 107.7 ?
C21 C22 C23 . . 114.0(3) ?
C21 C22 H22A . . 108.7 ?
C23 C22 H22A . . 108.7 ?
C21 C22 H22B . . 108.7 ?
C23 C22 H22B . . 108.7 ?
H22A C22 H22B . . 107.6 ?
C22 C23 H23A . . 109.5 ?
C22 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C22 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
N3 C24 N4 . . 106.25(18) ?
N3 C24 Au1 . . 128.35(15) ?
N4 C24 Au1 . . 125.39(15) ?
N3 C25 C30 . . 106.61(18) ?
N3 C25 C26 . . 132.0(2) ?
C30 C25 C26 . . 121.3(2) ?
C27 C26 C25 . . 116.2(2) ?
C27 C26 H26 . . 121.9 ?
C25 C26 H26 . . 121.9 ?
C26 C27 C28 . . 122.3(2) ?
C26 C27 H27 . . 118.9 ?
C28 C27 H27 . . 118.9 ?
C29 C28 C27 . . 121.8(3) ?
C29 C28 H28 . . 119.1 ?
C27 C28 H28 . . 119.1 ?
C28 C29 C30 . . 116.6(2) ?
C28 C29 H29 . . 121.7 ?
C30 C29 H29 . . 121.7 ?
N4 C30 C25 . . 106.00(18) ?
N4 C30 C29 . . 132.2(2) ?
C25 C30 C29 . . 121.8(2) ?
N3 C31 C32 . . 112.75(19) ?
N3 C31 H31A . . 109.0 ?
C32 C31 H31A . . 109.0 ?
N3 C31 H31B . . 109.0 ?
C32 C31 H31B . . 109.0 ?
H31A C31 H31B . . 107.8 ?
C31 C32 H32A . . 109.5 ?
C31 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C31 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
N4 C33 C34 . . 112.1(2) ?
N4 C33 H33A . . 109.2 ?
C34 C33 H33A . . 109.2 ?
N4 C33 H33B . . 109.2 ?
C34 C33 H33B . . 109.2 ?
H33A C33 H33B . . 107.9 ?
C33 C34 H34A . . 109.5 ?
C33 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C33 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C8 N1 S1 . . 105.92(15) ?
C7 N2 S1 . . 106.83(15) ?
C24 N3 C25 . . 110.43(17) ?
C24 N3 C31 . . 124.86(18) ?
C25 N3 C31 . . 124.67(18) ?
C24 N4 C30 . . 110.70(17) ?
C24 N4 C33 . . 125.01(19) ?
C30 N4 C33 . . 124.29(18) ?
N2 S1 N1 . . 101.18(10) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C8 C3 C4 C5 . . . . 1.1(3) ?
C2 C3 C4 C5 . . . . -176.7(2) ?
C3 C4 C5 C6 . . . . -0.1(4) ?
C4 C5 C6 C7 . . . . -0.5(3) ?
C4 C5 C6 C9 . . . . 178.2(2) ?
C5 C6 C7 N2 . . . . -179.5(2) ?
C9 C6 C7 N2 . . . . 1.7(3) ?
C5 C6 C7 C8 . . . . 0.1(3) ?
C9 C6 C7 C8 . . . . -178.63(19) ?
C4 C3 C8 N1 . . . . 178.3(2) ?
C2 C3 C8 N1 . . . . -3.8(3) ?
C4 C3 C8 C7 . . . . -1.5(3) ?
C2 C3 C8 C7 . . . . 176.35(19) ?
N2 C7 C8 N1 . . . . 0.8(3) ?
C6 C7 C8 N1 . . . . -178.88(19) ?
N2 C7 C8 C3 . . . . -179.35(19) ?
C6 C7 C8 C3 . . . . 1.0(3) ?
C5 C6 C9 C14 . . . . -159.7(2) ?
C7 C6 C9 C14 . . . . 18.9(3) ?
C5 C6 C9 C10 . . . . 18.8(3) ?
C7 C6 C9 C10 . . . . -162.6(2) ?
C14 C9 C10 C11 . . . . 0.7(3) ?
C6 C9 C10 C11 . . . . -177.9(2) ?
C9 C10 C11 C12 . . . . -0.2(3) ?
C10 C11 C12 C13 . . . . -0.5(3) ?
C10 C11 C12 C15 . . . . 179.9(2) ?
C11 C12 C13 C14 . . . . 0.6(4) ?
C15 C12 C13 C14 . . . . -179.8(2) ?
C12 C13 C14 C9 . . . . 0.0(4) ?
C10 C9 C14 C13 . . . . -0.6(3) ?
C6 C9 C14 C13 . . . . 177.9(2) ?
C11 C12 C15 C16 . . . . -119.6(3) ?
C13 C12 C15 C16 . . . . 60.8(3) ?
C12 C15 C16 C17 . . . . -174.8(2) ?
C15 C16 C17 C18 . . . . -73.7(3) ?
C16 C17 C18 C19 . . . . 178.1(2) ?
C17 C18 C19 C20 . . . . 177.1(2) ?
C18 C19 C20 C21 . . . . -179.1(2) ?
C19 C20 C21 C22 . . . . 174.5(2) ?
C20 C21 C22 C23 . . . . -179.6(3) ?
N3 C25 C26 C27 . . . . -177.5(2) ?
C30 C25 C26 C27 . . . . 0.7(3) ?
C25 C26 C27 C28 . . . . -0.4(4) ?
C26 C27 C28 C29 . . . . 0.0(4) ?
C27 C28 C29 C30 . . . . 0.1(4) ?
N3 C25 C30 N4 . . . . 0.2(2) ?
C26 C25 C30 N4 . . . . -178.3(2) ?
N3 C25 C30 C29 . . . . 178.0(2) ?
C26 C25 C30 C29 . . . . -0.6(3) ?
C28 C29 C30 N4 . . . . 177.2(2) ?
C28 C29 C30 C25 . . . . 0.1(3) ?
C3 C8 N1 S1 . . . . 179.19(18) ?
C7 C8 N1 S1 . . . . -1.0(2) ?
C6 C7 N2 S1 . . . . 179.45(18) ?
C8 C7 N2 S1 . . . . -0.2(2) ?
N4 C24 N3 C25 . . . . 0.9(2) ?
Au1 C24 N3 C25 . . . . -177.75(15) ?
N4 C24 N3 C31 . . . . 178.72(19) ?
Au1 C24 N3 C31 . . . . 0.1(3) ?
C30 C25 N3 C24 . . . . -0.7(2) ?
C26 C25 N3 C24 . . . . 177.6(2) ?
C30 C25 N3 C31 . . . . -178.54(19) ?
C26 C25 N3 C31 . . . . -0.2(4) ?
C32 C31 N3 C24 . . . . 96.2(3) ?
C32 C31 N3 C25 . . . . -86.2(3) ?
N3 C24 N4 C30 . . . . -0.7(2) ?
Au1 C24 N4 C30 . . . . 177.95(14) ?
N3 C24 N4 C33 . . . . -179.88(19) ?
Au1 C24 N4 C33 . . . . -1.2(3) ?
C25 C30 N4 C24 . . . . 0.3(2) ?
C29 C30 N4 C24 . . . . -177.1(2) ?
C25 C30 N4 C33 . . . . 179.47(19) ?
C29 C30 N4 C33 . . . . 2.0(4) ?
C34 C33 N4 C24 . . . . -99.5(3) ?
C34 C33 N4 C30 . . . . 81.5(3) ?
C7 N2 S1 N1 . . . . -0.33(18) ?
C8 N1 S1 N2 . . . . 0.76(18) ?



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: MeOH/THF/hexane'
_chemical_properties_physical    Heat-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_03157
_database_code_depnum_ccdc_archive 'CCDC 2160187'
loop_
_audit_author_name
_audit_author_address
'Josefina Perles '
;Universidad Autonoma de Madrid
Spain
;
_audit_update_record             
;
2022-03-19 deposited with the CCDC.	2022-04-27 downloaded from the CCDC.
;
_chemical_name_systematic        
'Au(4-ethynyl-7-(4-nonylphenyl)benzo[c][1,2,5]thiadiazole) (1,3-diethyl-1H-phenanthro[9,10-d]imidazol-3-ium)'
_chemical_name_common            'me114 pheni1mi_200K'
_chemical_formula_moiety         C42H44AuN4S
_chemical_formula_sum            'C42 H43 Au N4 O S'
_chemical_formula_iupac          ?
_chemical_formula_weight         848.83

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1580(4)
_cell_length_b                   12.2292(5)
_cell_length_c                   14.6217(7)
_cell_angle_alpha                86.513(3)
_cell_angle_beta                 68.107(2)
_cell_angle_gamma                84.983(2)
_cell_volume                     1843.34(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9022
_cell_measurement_theta_min      2.7145
_cell_measurement_theta_max      26.4041
_cell_measurement_temperature    200.(2)

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.108
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             852

_exptl_absorpt_coefficient_mu    4.085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_T_max  0.67

_exptl_special_details           
;
;

_diffrn_ambient_temperature      200.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            62560
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17

_refine_special_details          
;
;

_reflns_number_total             6749
_reflns_number_gt                6356
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0195
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0590
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_number_reflns         6749
_refine_ls_number_parameters     452
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0344P)²+1.9181P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.133
_refine_diff_density_min         -0.299
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au1 0.07596(2) 0.57202(2) 0.39574(2) 0.02867(5) Uani d . . . 1 . .
C C1 0.1622(3) 0.6651(3) 0.4554(2) 0.0325(7) Uani d . . . 1 . .
C C2 0.2108(3) 0.7259(2) 0.4909(2) 0.0279(6) Uani d . . . 1 . .
C C3 0.2670(3) 0.8000(2) 0.5325(2) 0.0258(6) Uani d . . . 1 . .
C C4 0.3783(3) 0.7741(2) 0.5496(2) 0.0278(6) Uani d . . . 1 . .
H H4 0.4207 0.7032 0.5333 0.033 Uiso calc U . R 1 . .
C C5 0.4333(3) 0.8483(2) 0.5906(2) 0.0274(6) Uani d . . . 1 . .
H H5 0.5104 0.8237 0.6013 0.033 Uiso calc U . R 1 . .
C C6 0.3830(3) 0.9533(2) 0.6160(2) 0.0229(6) Uani d . . . 1 . .
C C7 0.2664(3) 0.9849(2) 0.5974(2) 0.0241(6) Uani d . . . 1 . .
C C8 0.2098(3) 0.9087(2) 0.5571(2) 0.0253(6) Uani d . . . 1 . .
C C9 0.4454(3) 1.0270(2) 0.6587(2) 0.0238(6) Uani d . . . 1 . .
C C10 0.5727(3) 1.0040(3) 0.6518(2) 0.0296(7) Uani d . . . 1 . .
H H10 0.6196 0.9401 0.6189 0.036 Uiso calc U . R 1 . .
C C11 0.6329(3) 1.0714(3) 0.6912(3) 0.0328(7) Uani d . . . 1 . .
H H11 0.7199 1.0526 0.6849 0.039 Uiso calc U . R 1 . .
C C12 0.5693(3) 1.1661(3) 0.7397(2) 0.0287(6) Uani d . . . 1 . .
C C13 0.4424(3) 1.1900(3) 0.7451(3) 0.0379(8) Uani d . . . 1 . .
H H13 0.3963 1.255 0.7765 0.045 Uiso calc U . R 1 . .
C C14 0.3820(3) 1.1227(3) 0.7067(3) 0.0369(8) Uani d . . . 1 . .
H H14 0.295 1.1417 0.7129 0.044 Uiso calc U . R 1 . .
C C15 0.6310(3) 1.2439(3) 0.7823(3) 0.0341(7) Uani d . . . 1 . .
H H15A 0.5649 1.2708 0.8448 0.041 Uiso calc U . R 1 . .
H H15B 0.6552 1.3081 0.7362 0.041 Uiso calc U . R 1 . .
C C16 0.7495(3) 1.1989(3) 0.8029(3) 0.0323(7) Uani d . . . 1 . .
H H16A 0.8207 1.1802 0.7398 0.039 Uiso calc U . R 1 . .
H H16B 0.7295 1.1307 0.8441 0.039 Uiso calc U . R 1 . .
C C17 0.7936(3) 1.2812(3) 0.8554(3) 0.0330(7) Uani d . . . 1 . .
H H17A 0.7231 1.2976 0.9194 0.04 Uiso calc U . R 1 . .
H H17B 0.8092 1.3504 0.8153 0.04 Uiso calc U . R 1 . .
C C18 0.9158(3) 1.2419(3) 0.8742(3) 0.0353(7) Uani d . . . 1 . .
H H18A 0.8977 1.177 0.9199 0.042 Uiso calc U . R 1 . .
H H18B 0.984 1.2184 0.8112 0.042 Uiso calc U . R 1 . .
C C19 0.9662(3) 1.3290(3) 0.9175(3) 0.0350(7) Uani d . . . 1 . .
H H19A 0.9836 1.394 0.8719 0.042 Uiso calc U . R 1 . .
H H19B 0.8981 1.352 0.9806 0.042 Uiso calc U . R 1 . .
C C20 1.0884(3) 1.2911(3) 0.9357(3) 0.0385(8) Uani d . . . 1 . .
H H20A 1.1548 1.2637 0.8735 0.046 Uiso calc U . R 1 . .
H H20B 1.0696 1.229 0.9845 0.046 Uiso calc U . R 1 . .
C C21 1.1428(3) 1.3804(3) 0.9730(3) 0.0406(8) Uani d . . . 1 . .
H H21A 1.1623 1.4421 0.9238 0.049 Uiso calc U . R 1 . .
H H21B 1.0758 1.4083 1.0348 0.049 Uiso calc U . R 1 . .
C C22 1.2637(4) 1.3434(4) 0.9926(3) 0.0498(10) Uani d . . . 1 . .
H H22A 1.3286 1.3107 0.9323 0.06 Uiso calc U . R 1 . .
H H22B 1.2427 1.2853 1.0453 0.06 Uiso calc U . R 1 . .
C C23 1.3232(5) 1.4349(4) 1.0234(4) 0.0662(13) Uani d . . . 1 . .
H H23A 1.3404 1.4945 0.9733 0.099 Uiso calc U . R 1 . .
H H23B 1.4045 1.4063 1.03 0.099 Uiso calc U . R 1 . .
H H23C 1.263 1.4628 1.0868 0.099 Uiso calc U . R 1 . .
C C24 -0.0134(3) 0.4817(2) 0.3325(2) 0.0272(6) Uani d . . . 1 . .
C C25 -0.1648(3) 0.4228(2) 0.2840(2) 0.0256(6) Uani d . . . 1 . .
C C26 -0.2786(3) 0.4109(3) 0.2628(2) 0.0302(7) Uani d . . . 1 . .
C C27 -0.3897(3) 0.4849(3) 0.2914(3) 0.0422(8) Uani d . . . 1 . .
H H27 -0.3917 0.5479 0.327 0.051 Uiso calc U . R 1 . .
C C28 -0.4956(4) 0.4668(3) 0.2683(3) 0.0516(10) Uani d . . . 1 . .
H H28 -0.5706 0.5162 0.2892 0.062 Uiso calc U . R 1 . .
C C29 -0.4918(4) 0.3766(4) 0.2145(3) 0.0502(10) Uani d . . . 1 . .
H H29 -0.563 0.3659 0.1961 0.06 Uiso calc U . R 1 . .
C C30 -0.3868(3) 0.3029(3) 0.1877(3) 0.0412(8) Uani d . . . 1 . .
H H30 -0.3866 0.2412 0.1512 0.049 Uiso calc U . R 1 . .
C C31 -0.2783(3) 0.3155(3) 0.2124(2) 0.0311(7) Uani d . . . 1 . .
C C32 -0.1727(3) 0.2303(3) 0.1917(2) 0.0289(6) Uani d . . . 1 . .
C C33 -0.1770(3) 0.1303(3) 0.1491(3) 0.0383(8) Uani d . . . 1 . .
H H33 -0.2482 0.121 0.1303 0.046 Uiso calc U . R 1 . .
C C34 -0.0836(4) 0.0477(3) 0.1343(3) 0.0436(9) Uani d . . . 1 . .
H H34 -0.0893 -0.0178 0.1047 0.052 Uiso calc U . R 1 . .
C C35 0.0206(4) 0.0588(3) 0.1623(3) 0.0443(9) Uani d . . . 1 . .
H H35 0.0857 0.0004 0.153 0.053 Uiso calc U . R 1 . .
C C36 0.0293(3) 0.1542(3) 0.2034(3) 0.0361(7) Uani d . . . 1 . .
H H36 0.1012 0.1612 0.222 0.043 Uiso calc U . R 1 . .
C C37 -0.0655(3) 0.2418(2) 0.2186(2) 0.0271(6) Uani d . . . 1 . .
C C38 -0.0646(3) 0.3433(2) 0.2626(2) 0.0249(6) Uani d . . . 1 . .
C C39 -0.2024(3) 0.6123(3) 0.3618(3) 0.0419(8) Uani d . . . 1 . .
H H39A -0.2499 0.6387 0.3185 0.05 Uiso calc U . R 1 . .
H H39B -0.1403 0.6673 0.3575 0.05 Uiso calc U . R 1 . .
C C40 -0.2967(4) 0.6034(4) 0.4660(3) 0.0591(11) Uani d . . . 1 . .
H H40A -0.3604 0.5511 0.4702 0.089 Uiso calc U . R 1 . .
H H40B -0.3411 0.6756 0.4867 0.089 Uiso calc U . R 1 . .
H H40C -0.2501 0.5776 0.5092 0.089 Uiso calc U . R 1 . .
C C41 0.1559(3) 0.3324(3) 0.2834(3) 0.0337(7) Uani d . . . 1 . .
H H41A 0.2128 0.3911 0.2812 0.04 Uiso calc U . R 1 . .
H H41B 0.1946 0.2936 0.2205 0.04 Uiso calc U . R 1 . .
C C42 0.1517(4) 0.2528(3) 0.3665(3) 0.0463(9) Uani d . . . 1 . .
H H42A 0.1192 0.2917 0.4287 0.069 Uiso calc U . R 1 . .
H H42B 0.239 0.2195 0.3551 0.069 Uiso calc U . R 1 . .
H H42C 0.0941 0.1953 0.3701 0.069 Uiso calc U . R 1 . .
N N1 0.1031(2) 0.9503(2) 0.5424(2) 0.0305(6) Uani d . . . 1 . .
N N2 0.1999(3) 1.0835(2) 0.6120(2) 0.0321(6) Uani d . . . 1 . .
N N3 -0.1305(2) 0.5070(2) 0.32636(19) 0.0280(5) Uani d . . . 1 . .
N N4 0.0278(2) 0.3828(2) 0.29225(18) 0.0258(5) Uani d . . . 1 . .
S S1 0.07950(8) 1.07569(7) 0.57738(7) 0.03668(19) Uani d . . . 1 . .
O O1WA 0.5570(13) 0.9514(12) 0.9851(11) 0.068(3) Uiso d . P . 0.25 A 1
O O1WB 0.5807(14) 1.0745(12) 1.0424(10) 0.072(4) Uiso d . P . 0.25 B 2
O O1WC 0.5386(15) 0.9071(13) 0.9409(11) 0.077(4) Uiso d . P . 0.25 C 3
O O1WD 0.6037(12) 0.9777(10) 1.0199(9) 0.059(3) Uiso d . P . 0.25 D 4


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 C1 . 1.980(3) ?
Au1 C24 . 2.018(3) ?
Au1 Au1 2_566 3.3597(3) ?
C1 C2 . 1.201(5) ?
C2 C3 . 1.427(4) ?
C3 C4 . 1.363(4) ?
C3 C8 . 1.429(4) ?
C4 C5 . 1.413(4) ?
C4 H4 . 0.95 ?
C5 C6 . 1.371(4) ?
C5 H5 . 0.95 ?
C6 C7 . 1.442(4) ?
C6 C9 . 1.480(4) ?
C7 N2 . 1.345(4) ?
C7 C8 . 1.436(4) ?
C8 N1 . 1.340(4) ?
C9 C10 . 1.390(4) ?
C9 C14 . 1.395(4) ?
C10 C11 . 1.381(4) ?
C10 H10 . 0.95 ?
C11 C12 . 1.388(4) ?
C11 H11 . 0.95 ?
C12 C13 . 1.393(4) ?
C12 C15 . 1.508(4) ?
C13 C14 . 1.373(4) ?
C13 H13 . 0.95 ?
C14 H14 . 0.95 ?
C15 C16 . 1.513(4) ?
C15 H15A . 0.99 ?
C15 H15B . 0.99 ?
C16 C17 . 1.519(4) ?
C16 H16A . 0.99 ?
C16 H16B . 0.99 ?
C17 C18 . 1.521(4) ?
C17 H17A . 0.99 ?
C17 H17B . 0.99 ?
C18 C19 . 1.518(4) ?
C18 H18A . 0.99 ?
C18 H18B . 0.99 ?
C19 C20 . 1.513(5) ?
C19 H19A . 0.99 ?
C19 H19B . 0.99 ?
C20 C21 . 1.515(5) ?
C20 H20A . 0.99 ?
C20 H20B . 0.99 ?
C21 C22 . 1.507(5) ?
C21 H21A . 0.99 ?
C21 H21B . 0.99 ?
C22 C23 . 1.519(6) ?
C22 H22A . 0.99 ?
C22 H22B . 0.99 ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 N4 . 1.344(4) ?
C24 N3 . 1.352(4) ?
C25 C38 . 1.372(4) ?
C25 N3 . 1.384(4) ?
C25 C26 . 1.435(4) ?
C26 C27 . 1.411(5) ?
C26 C31 . 1.418(5) ?
C27 C28 . 1.383(5) ?
C27 H27 . 0.95 ?
C28 C29 . 1.382(6) ?
C28 H28 . 0.95 ?
C29 C30 . 1.362(6) ?
C29 H29 . 0.95 ?
C30 C31 . 1.408(4) ?
C30 H30 . 0.95 ?
C31 C32 . 1.457(5) ?
C32 C37 . 1.411(4) ?
C32 C33 . 1.417(4) ?
C33 C34 . 1.352(5) ?
C33 H33 . 0.95 ?
C34 C35 . 1.388(5) ?
C34 H34 . 0.95 ?
C35 C36 . 1.372(5) ?
C35 H35 . 0.95 ?
C36 C37 . 1.405(4) ?
C36 H36 . 0.95 ?
C37 C38 . 1.435(4) ?
C38 N4 . 1.389(4) ?
C39 N3 . 1.470(4) ?
C39 C40 . 1.498(6) ?
C39 H39A . 0.99 ?
C39 H39B . 0.99 ?
C40 H40A . 0.98 ?
C40 H40B . 0.98 ?
C40 H40C . 0.98 ?
C41 N4 . 1.470(4) ?
C41 C42 . 1.498(5) ?
C41 H41A . 0.99 ?
C41 H41B . 0.99 ?
C42 H42A . 0.98 ?
C42 H42B . 0.98 ?
C42 H42C . 0.98 ?
N1 S1 . 1.615(3) ?
N2 S1 . 1.614(3) ?
O1WA O1WA 2_677 1.61(3) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Au1 C24 . . 178.07(12) ?
C1 Au1 Au1 . 2_566 95.46(10) ?
C24 Au1 Au1 . 2_566 85.94(8) ?
C2 C1 Au1 . . 176.8(3) ?
C1 C2 C3 . . 178.8(3) ?
C4 C3 C2 . . 123.3(3) ?
C4 C3 C8 . . 115.6(3) ?
C2 C3 C8 . . 121.1(3) ?
C3 C4 C5 . . 122.8(3) ?
C3 C4 H4 . . 118.6 ?
C5 C4 H4 . . 118.6 ?
C6 C5 C4 . . 124.3(3) ?
C6 C5 H5 . . 117.8 ?
C4 C5 H5 . . 117.8 ?
C5 C6 C7 . . 114.7(3) ?
C5 C6 C9 . . 121.7(3) ?
C7 C6 C9 . . 123.6(3) ?
N2 C7 C8 . . 112.2(2) ?
N2 C7 C6 . . 127.0(3) ?
C8 C7 C6 . . 120.7(3) ?
N1 C8 C3 . . 124.2(3) ?
N1 C8 C7 . . 113.9(3) ?
C3 C8 C7 . . 121.8(3) ?
C10 C9 C14 . . 116.4(3) ?
C10 C9 C6 . . 120.8(3) ?
C14 C9 C6 . . 122.8(3) ?
C11 C10 C9 . . 121.9(3) ?
C11 C10 H10 . . 119.0 ?
C9 C10 H10 . . 119.0 ?
C10 C11 C12 . . 121.6(3) ?
C10 C11 H11 . . 119.2 ?
C12 C11 H11 . . 119.2 ?
C11 C12 C13 . . 116.5(3) ?
C11 C12 C15 . . 123.9(3) ?
C13 C12 C15 . . 119.6(3) ?
C14 C13 C12 . . 122.1(3) ?
C14 C13 H13 . . 119.0 ?
C12 C13 H13 . . 119.0 ?
C13 C14 C9 . . 121.6(3) ?
C13 C14 H14 . . 119.2 ?
C9 C14 H14 . . 119.2 ?
C12 C15 C16 . . 116.9(3) ?
C12 C15 H15A . . 108.1 ?
C16 C15 H15A . . 108.1 ?
C12 C15 H15B . . 108.1 ?
C16 C15 H15B . . 108.1 ?
H15A C15 H15B . . 107.3 ?
C15 C16 C17 . . 111.6(3) ?
C15 C16 H16A . . 109.3 ?
C17 C16 H16A . . 109.3 ?
C15 C16 H16B . . 109.3 ?
C17 C16 H16B . . 109.3 ?
H16A C16 H16B . . 108.0 ?
C16 C17 C18 . . 113.8(3) ?
C16 C17 H17A . . 108.8 ?
C18 C17 H17A . . 108.8 ?
C16 C17 H17B . . 108.8 ?
C18 C17 H17B . . 108.8 ?
H17A C17 H17B . . 107.7 ?
C19 C18 C17 . . 113.2(3) ?
C19 C18 H18A . . 108.9 ?
C17 C18 H18A . . 108.9 ?
C19 C18 H18B . . 108.9 ?
C17 C18 H18B . . 108.9 ?
H18A C18 H18B . . 107.7 ?
C20 C19 C18 . . 113.7(3) ?
C20 C19 H19A . . 108.8 ?
C18 C19 H19A . . 108.8 ?
C20 C19 H19B . . 108.8 ?
C18 C19 H19B . . 108.8 ?
H19A C19 H19B . . 107.7 ?
C19 C20 C21 . . 113.4(3) ?
C19 C20 H20A . . 108.9 ?
C21 C20 H20A . . 108.9 ?
C19 C20 H20B . . 108.9 ?
C21 C20 H20B . . 108.9 ?
H20A C20 H20B . . 107.7 ?
C22 C21 C20 . . 114.0(3) ?
C22 C21 H21A . . 108.7 ?
C20 C21 H21A . . 108.7 ?
C22 C21 H21B . . 108.7 ?
C20 C21 H21B . . 108.7 ?
H21A C21 H21B . . 107.6 ?
C21 C22 C23 . . 113.9(4) ?
C21 C22 H22A . . 108.8 ?
C23 C22 H22A . . 108.8 ?
C21 C22 H22B . . 108.8 ?
C23 C22 H22B . . 108.8 ?
H22A C22 H22B . . 107.7 ?
C22 C23 H23A . . 109.5 ?
C22 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C22 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
N4 C24 N3 . . 106.1(2) ?
N4 C24 Au1 . . 127.5(2) ?
N3 C24 Au1 . . 126.3(2) ?
C38 C25 N3 . . 106.6(2) ?
C38 C25 C26 . . 122.2(3) ?
N3 C25 C26 . . 131.2(3) ?
C27 C26 C31 . . 119.0(3) ?
C27 C26 C25 . . 124.7(3) ?
C31 C26 C25 . . 116.3(3) ?
C28 C27 C26 . . 120.9(4) ?
C28 C27 H27 . . 119.6 ?
C26 C27 H27 . . 119.6 ?
C29 C28 C27 . . 119.7(4) ?
C29 C28 H28 . . 120.1 ?
C27 C28 H28 . . 120.1 ?
C30 C29 C28 . . 120.5(3) ?
C30 C29 H29 . . 119.8 ?
C28 C29 H29 . . 119.8 ?
C29 C30 C31 . . 122.0(4) ?
C29 C30 H30 . . 119.0 ?
C31 C30 H30 . . 119.0 ?
C30 C31 C26 . . 117.7(3) ?
C30 C31 C32 . . 121.1(3) ?
C26 C31 C32 . . 121.1(3) ?
C37 C32 C33 . . 117.5(3) ?
C37 C32 C31 . . 121.0(3) ?
C33 C32 C31 . . 121.4(3) ?
C34 C33 C32 . . 122.5(3) ?
C34 C33 H33 . . 118.7 ?
C32 C33 H33 . . 118.7 ?
C33 C34 C35 . . 119.8(3) ?
C33 C34 H34 . . 120.1 ?
C35 C34 H34 . . 120.1 ?
C36 C35 C34 . . 119.8(3) ?
C36 C35 H35 . . 120.1 ?
C34 C35 H35 . . 120.1 ?
C35 C36 C37 . . 121.6(3) ?
C35 C36 H36 . . 119.2 ?
C37 C36 H36 . . 119.2 ?
C36 C37 C32 . . 118.8(3) ?
C36 C37 C38 . . 124.9(3) ?
C32 C37 C38 . . 116.3(3) ?
C25 C38 N4 . . 106.2(3) ?
C25 C38 C37 . . 122.9(3) ?
N4 C38 C37 . . 130.9(3) ?
N3 C39 C40 . . 112.4(3) ?
N3 C39 H39A . . 109.1 ?
C40 C39 H39A . . 109.1 ?
N3 C39 H39B . . 109.1 ?
C40 C39 H39B . . 109.1 ?
H39A C39 H39B . . 107.9 ?
C39 C40 H40A . . 109.5 ?
C39 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C39 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
N4 C41 C42 . . 113.2(3) ?
N4 C41 H41A . . 108.9 ?
C42 C41 H41A . . 108.9 ?
N4 C41 H41B . . 108.9 ?
C42 C41 H41B . . 108.9 ?
H41A C41 H41B . . 107.7 ?
C41 C42 H42A . . 109.5 ?
C41 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C41 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
C8 N1 S1 . . 106.1(2) ?
C7 N2 S1 . . 107.0(2) ?
C24 N3 C25 . . 110.4(2) ?
C24 N3 C39 . . 120.5(3) ?
C25 N3 C39 . . 129.1(3) ?
C24 N4 C38 . . 110.6(2) ?
C24 N4 C41 . . 120.3(2) ?
C38 N4 C41 . . 129.0(2) ?
N2 S1 N1 . . 100.77(13) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C2 C3 C4 C5 . . . . 179.8(3) ?
C8 C3 C4 C5 . . . . 1.1(5) ?
C3 C4 C5 C6 . . . . -1.0(5) ?
C4 C5 C6 C7 . . . . -0.2(5) ?
C4 C5 C6 C9 . . . . -180.0(3) ?
C5 C6 C7 N2 . . . . -177.5(3) ?
C9 C6 C7 N2 . . . . 2.3(5) ?
C5 C6 C7 C8 . . . . 1.1(4) ?
C9 C6 C7 C8 . . . . -179.1(3) ?
C4 C3 C8 N1 . . . . 177.5(3) ?
C2 C3 C8 N1 . . . . -1.2(5) ?
C4 C3 C8 C7 . . . . -0.1(4) ?
C2 C3 C8 C7 . . . . -178.9(3) ?
N2 C7 C8 N1 . . . . -0.1(4) ?
C6 C7 C8 N1 . . . . -178.9(3) ?
N2 C7 C8 C3 . . . . 177.8(3) ?
C6 C7 C8 C3 . . . . -1.0(4) ?
C5 C6 C9 C10 . . . . 16.5(4) ?
C7 C6 C9 C10 . . . . -163.3(3) ?
C5 C6 C9 C14 . . . . -164.1(3) ?
C7 C6 C9 C14 . . . . 16.1(5) ?
C14 C9 C10 C11 . . . . 0.7(5) ?
C6 C9 C10 C11 . . . . -179.9(3) ?
C9 C10 C11 C12 . . . . -0.2(5) ?
C10 C11 C12 C13 . . . . -0.9(5) ?
C10 C11 C12 C15 . . . . -178.7(3) ?
C11 C12 C13 C14 . . . . 1.4(5) ?
C15 C12 C13 C14 . . . . 179.3(3) ?
C12 C13 C14 C9 . . . . -0.9(6) ?
C10 C9 C14 C13 . . . . -0.2(5) ?
C6 C9 C14 C13 . . . . -179.6(3) ?
C11 C12 C15 C16 . . . . -20.6(5) ?
C13 C12 C15 C16 . . . . 161.6(3) ?
C12 C15 C16 C17 . . . . -174.0(3) ?
C15 C16 C17 C18 . . . . -177.6(3) ?
C16 C17 C18 C19 . . . . 174.3(3) ?
C17 C18 C19 C20 . . . . -179.6(3) ?
C18 C19 C20 C21 . . . . 176.5(3) ?
C19 C20 C21 C22 . . . . 179.3(3) ?
C20 C21 C22 C23 . . . . 176.1(3) ?
C38 C25 C26 C27 . . . . 173.7(3) ?
N3 C25 C26 C27 . . . . -6.3(5) ?
C38 C25 C26 C31 . . . . -4.0(4) ?
N3 C25 C26 C31 . . . . 175.9(3) ?
C31 C26 C27 C28 . . . . -1.9(5) ?
C25 C26 C27 C28 . . . . -179.6(3) ?
C26 C27 C28 C29 . . . . -1.5(6) ?
C27 C28 C29 C30 . . . . 2.7(6) ?
C28 C29 C30 C31 . . . . -0.5(6) ?
C29 C30 C31 C26 . . . . -2.9(5) ?
C29 C30 C31 C32 . . . . 173.8(3) ?
C27 C26 C31 C30 . . . . 4.0(5) ?
C25 C26 C31 C30 . . . . -178.1(3) ?
C27 C26 C31 C32 . . . . -172.6(3) ?
C25 C26 C31 C32 . . . . 5.3(4) ?
C30 C31 C32 C37 . . . . -178.5(3) ?
C26 C31 C32 C37 . . . . -1.9(5) ?
C30 C31 C32 C33 . . . . -2.2(5) ?
C26 C31 C32 C33 . . . . 174.4(3) ?
C37 C32 C33 C34 . . . . 0.2(5) ?
C31 C32 C33 C34 . . . . -176.3(3) ?
C32 C33 C34 C35 . . . . 0.8(6) ?
C33 C34 C35 C36 . . . . -1.1(6) ?
C34 C35 C36 C37 . . . . 0.3(6) ?
C35 C36 C37 C32 . . . . 0.7(5) ?
C35 C36 C37 C38 . . . . 178.8(3) ?
C33 C32 C37 C36 . . . . -0.9(5) ?
C31 C32 C37 C36 . . . . 175.6(3) ?
C33 C32 C37 C38 . . . . -179.2(3) ?
C31 C32 C37 C38 . . . . -2.8(4) ?
N3 C25 C38 N4 . . . . -0.4(3) ?
C26 C25 C38 N4 . . . . 179.5(3) ?
N3 C25 C38 C37 . . . . 179.3(3) ?
C26 C25 C38 C37 . . . . -0.7(5) ?
C36 C37 C38 C25 . . . . -174.1(3) ?
C32 C37 C38 C25 . . . . 4.2(4) ?
C36 C37 C38 N4 . . . . 5.6(5) ?
C32 C37 C38 N4 . . . . -176.2(3) ?
C3 C8 N1 S1 . . . . -177.8(3) ?
C7 C8 N1 S1 . . . . 0.0(3) ?
C8 C7 N2 S1 . . . . 0.1(3) ?
C6 C7 N2 S1 . . . . 178.8(3) ?
N4 C24 N3 C25 . . . . 1.3(3) ?
Au1 C24 N3 C25 . . . . -176.0(2) ?
N4 C24 N3 C39 . . . . -178.4(3) ?
Au1 C24 N3 C39 . . . . 4.3(4) ?
C38 C25 N3 C24 . . . . -0.6(3) ?
C26 C25 N3 C24 . . . . 179.5(3) ?
C38 C25 N3 C39 . . . . 179.2(3) ?
C26 C25 N3 C39 . . . . -0.8(5) ?
C40 C39 N3 C24 . . . . -94.2(4) ?
C40 C39 N3 C25 . . . . 86.1(4) ?
N3 C24 N4 C38 . . . . -1.6(3) ?
Au1 C24 N4 C38 . . . . 175.7(2) ?
N3 C24 N4 C41 . . . . 177.6(3) ?
Au1 C24 N4 C41 . . . . -5.1(4) ?
C25 C38 N4 C24 . . . . 1.3(3) ?
C37 C38 N4 C24 . . . . -178.4(3) ?
C25 C38 N4 C41 . . . . -177.8(3) ?
C37 C38 N4 C41 . . . . 2.5(5) ?
C42 C41 N4 C24 . . . . 96.0(4) ?
C42 C41 N4 C38 . . . . -85.0(4) ?
C7 N2 S1 N1 . . . . -0.1(3) ?
C8 N1 S1 N2 . . . . 0.1(2) ?



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: MeOH/THF/hexane'
_chemical_properties_physical    Heat-sensitive
_exptl_crystal_preparation       Luminescent
