# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_18RPA009
_database_code_depnum_ccdc_archive 'CCDC 1955199'
loop_
_audit_author_name
_audit_author_address
'Javier Ruiz'
;University of Oviedo
Spain
;
_audit_update_record             
;
2019-09-23 deposited with the CCDC.	2020-04-17 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            18RPA009
_chemical_formula_moiety         'C36 H39 Au3 N6'
_chemical_formula_sum            'C36 H39 Au3 N6'
_chemical_formula_iupac          ?
_chemical_formula_weight         1146.63

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.621(2)
_cell_length_b                   14.8023(14)
_cell_length_c                   13.5101(14)
_cell_angle_alpha                90
_cell_angle_beta                 102.987(4)
_cell_angle_gamma                90
_cell_volume                     3628.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9345
_cell_measurement_theta_min      2.7869
_cell_measurement_theta_max      32.9541
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.219
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.064
_exptl_crystal_density_diffrn    2.099
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2136

_exptl_absorpt_coefficient_mu    12.132
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.06
_exptl_absorpt_correction_T_max  0.51

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec high brillance I\muS microsource'
_diffrn_source_type              'INCOATEC microfocus sealed tube'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'

_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 CMOS'
_diffrn_measurement_method       'φ or ω oscillation scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            93768
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         33.21
_diffrn_reflns_theta_full        33.21
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20

_refine_special_details          
;
;

_reflns_number_total             13830
_reflns_number_gt                11162
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1344
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_restrained_S_all      1.205
_refine_ls_number_reflns         13830
_refine_ls_number_parameters     490
_refine_ls_number_restraints     144
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0305P)²+38.1528P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.733
_refine_diff_density_min         -1.768
_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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker APEX3 software'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  ?

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 0.19041(2) 0.45226(2) 0.72987(2) 0.03548(7) Uani d . . . 1.0 . .
N N1 0.1513(4) 0.6184(5) 0.4760(5) 0.0404(14) Uani d . . . 1.0 . .
C C2 0.1958(5) 0.5720(5) 0.5559(6) 0.0365(15) Uani d . . . 1.0 . .
N N3 0.1515(4) 0.5393(5) 0.6126(5) 0.0387(14) Uani d . . . 1.0 . .
C C4 0.0794(5) 0.5635(7) 0.5710(7) 0.051(2) Uani d . . . 1.0 . .
H H4 0.037947 0.548733 0.597866 0.062 Uiso calc U . R 1.0 . .
C C5 0.0777(5) 0.6130(7) 0.4833(7) 0.049(2) Uani d . . . 1.0 . .
C C6 0.1772(4) 0.6590(6) 0.3939(6) 0.0397(17) Uani d . . . 1.0 . .
C C7 0.1976(5) 0.6021(7) 0.3225(6) 0.0458(19) Uani d . . . 1.0 . .
C C8 0.2262(5) 0.6408(7) 0.2455(7) 0.049(2) Uani d . . . 1.0 . .
H H8 0.241696 0.603398 0.197027 0.059 Uiso calc U . R 1.0 . .
C C9 0.2319(5) 0.7338(7) 0.2398(7) 0.049(2) Uani d . . . 1.0 . .
H H9 0.252077 0.759702 0.187689 0.059 Uiso calc U . R 1.0 . .
C C10 0.2090(5) 0.7892(7) 0.3081(7) 0.049(2) Uani d . . . 1.0 . .
H H10 0.211294 0.852924 0.300765 0.059 Uiso calc U . R 1.0 . .
C C11 0.1824(5) 0.7527(6) 0.3885(6) 0.0434(18) Uani d . . . 1.0 . .
C C12 0.1891(6) 0.5016(6) 0.3276(7) 0.049(2) Uani d . . . 1.0 . .
H H12A 0.140121 0.4873 0.338686 0.074 Uiso calc U . R 1.0 . .
H H12B 0.226895 0.477465 0.383817 0.074 Uiso calc U . R 1.0 . .
H H12C 0.194702 0.474471 0.263612 0.074 Uiso calc U . R 1.0 . .
C C13 0.1605(6) 0.8157(7) 0.4633(7) 0.052(2) Uani d . . . 1.0 . .
H H13A 0.113219 0.844031 0.43236 0.078 Uiso calc U . R 1.0 . .
H H13B 0.198249 0.862493 0.482797 0.078 Uiso calc U . R 1.0 . .
H H13C 0.155664 0.781749 0.523771 0.078 Uiso calc U . R 1.0 . .
C C14 0.0152(5) 0.6528(8) 0.4094(8) 0.061(3) Uani d . . . 1.0 . .
H H14A 0.021972 0.718333 0.406496 0.091 Uiso calc U . R 1.0 . .
H H14B -0.030778 0.639889 0.430474 0.091 Uiso calc U . R 1.0 . .
H H14C 0.012878 0.626653 0.342097 0.091 Uiso calc U . R 1.0 . .
Au Au21 0.30363(2) 0.55410(2) 0.58611(2) 0.03571(7) Uani d . . . 1.0 . .
N N21 0.5130(4) 0.4704(5) 0.7261(6) 0.0430(15) Uani d . . . 1.0 . .
C C22 0.4387(5) 0.4718(6) 0.7077(6) 0.0414(17) Uani d . . . 1.0 . .
N N23 0.4138(4) 0.5284(5) 0.6291(6) 0.0447(16) Uani d . . . 1.0 . .
C C24 0.4752(5) 0.5616(6) 0.5999(8) 0.050(2) Uani d . . . 1.0 . .
H H24 0.473904 0.603114 0.545858 0.06 Uiso calc U . R 1.0 . .
C C25 0.5380(5) 0.5266(7) 0.6594(7) 0.048(2) Uani d . . . 1.0 . .
C C26 0.5578(5) 0.4209(7) 0.8078(7) 0.049(2) Uani d . . . 1.0 . .
C C27 0.5756(5) 0.3320(8) 0.7963(9) 0.060(3) Uani d . . . 1.0 . .
C C28 0.6149(6) 0.2875(9) 0.8816(11) 0.071(4) Uani d . . . 1.0 . .
H H28 0.6267 0.225547 0.875846 0.086 Uiso calc U . R 1.0 . .
C C29 0.6374(6) 0.3289(12) 0.9734(12) 0.088(5) Uani d . . . 1.0 . .
H H29 0.664859 0.296344 1.029895 0.106 Uiso calc U . R 1.0 . .
C C30 0.6202(6) 0.4174(12) 0.9836(9) 0.078(4) Uani d . . . 1.0 . .
H H30 0.635581 0.446465 1.047554 0.094 Uiso calc U . R 1.0 . .
C C31 0.5800(5) 0.4655(8) 0.9004(8) 0.058(2) Uani d . . . 1.0 . .
C C32 0.5505(8) 0.2855(9) 0.6946(12) 0.081(4) Uani d . . . 1.0 . .
H H32A 0.496889 0.291224 0.671617 0.122 Uiso calc U . R 1.0 . .
H H32B 0.563924 0.22146 0.70151 0.122 Uiso calc U . R 1.0 . .
H H32C 0.574401 0.313828 0.644825 0.122 Uiso calc U . R 1.0 . .
C C33 0.5585(7) 0.5621(9) 0.9136(10) 0.072(3) Uani d . . . 1.0 . .
H H33A 0.584508 0.60196 0.875398 0.108 Uiso calc U . R 1.0 . .
H H33B 0.571786 0.578188 0.985742 0.108 Uiso calc U . R 1.0 . .
H H33C 0.50519 0.569119 0.888089 0.108 Uiso calc U . R 1.0 . .
C C34 0.6177(5) 0.5409(8) 0.6588(9) 0.062(3) Uani d . . . 1.0 . .
H H34A 0.639891 0.483095 0.646544 0.093 Uiso calc U . R 1.0 . .
H H34B 0.643636 0.565228 0.724568 0.093 Uiso calc U . R 1.0 . .
H H34C 0.621539 0.583598 0.604827 0.093 Uiso calc U . R 1.0 . .
Au Au41 0.37511(2) 0.40464(3) 0.78216(3) 0.04787(9) Uani d . . . 1.0 . .
N N41 0.2018(4) 0.3147(5) 0.9004(5) 0.0405(14) Uani d . . . 1.0 . .
C C42 0.2344(5) 0.3640(5) 0.8358(6) 0.0381(16) Uani d . . . 1.0 . .
N N43 0.3061(4) 0.3408(6) 0.8575(6) 0.0486(17) Uani d . . . 1.0 . .
C C44 0.3180(6) 0.2749(7) 0.9338(8) 0.055(2) Uani d . . . 1.0 . .
H H44 0.363863 0.246873 0.962349 0.066 Uiso calc U . R 1.0 . .
C C45 0.2545(5) 0.2580(6) 0.9595(7) 0.0438(18) Uani d . . . 1.0 . .
C C46A 0.1240(10) 0.3050(18) 0.8904(18) 0.049(5) Uani d . P D 0.507(19) A 1
C C47A 0.0835(11) 0.2480(16) 0.8200(17) 0.051(4) Uani d . P D 0.507(19) A 1
C C48A 0.0095(11) 0.2384(19) 0.8159(15) 0.064(5) Uani d . P D 0.507(19) A 1
H H48A -0.019284 0.198491 0.767827 0.077 Uiso calc U P R 0.507(19) A 1
C C49A -0.0236(13) 0.288(2) 0.8826(18) 0.077(7) Uani d . P D 0.507(19) A 1
H H49A -0.074929 0.281581 0.878913 0.092 Uiso calc U P R 0.507(19) A 1
C C50A 0.0189(12) 0.345(2) 0.9542(18) 0.073(6) Uani d . P D 0.507(19) A 1
H H50A -0.003343 0.379417 0.998635 0.088 Uiso calc U P R 0.507(19) A 1
C C51A 0.0942(11) 0.3512(16) 0.9599(16) 0.053(4) Uani d . P D 0.507(19) A 1
C C52A 0.1151(12) 0.2025(12) 0.7450(15) 0.050(4) Uani d . P D 0.507(19) A 1
H H52A 0.086809 0.147562 0.722095 0.074 Uiso calc U P R 0.507(19) A 1
H H52B 0.166351 0.186352 0.775242 0.074 Uiso calc U P R 0.507(19) A 1
H H52C 0.113437 0.242729 0.68698 0.074 Uiso calc U P R 0.507(19) A 1
C C53A 0.1414(16) 0.4140(16) 1.035(2) 0.068(6) Uani d . P D 0.507(19) A 1
H H53A 0.184032 0.380813 1.07415 0.102 Uiso calc U P R 0.507(19) A 1
H H53B 0.112501 0.438084 1.081395 0.102 Uiso calc U P R 0.507(19) A 1
H H53C 0.158554 0.463939 0.998689 0.102 Uiso calc U P R 0.507(19) A 1
C C46B 0.1257(10) 0.3343(14) 0.9106(16) 0.040(3) Uani d . P D 0.493(19) A 2
C C47B 0.0698(10) 0.2836(15) 0.8531(19) 0.053(4) Uani d . P D 0.493(19) A 2
C C48B -0.0016(11) 0.306(2) 0.855(2) 0.074(6) Uani d . P D 0.493(19) A 2
H H48B -0.041591 0.274064 0.813812 0.089 Uiso calc U P R 0.493(19) A 2
C C49B -0.0152(14) 0.3753(18) 0.919(2) 0.083(7) Uani d . P D 0.493(19) A 2
H H49B -0.064535 0.389664 0.920794 0.099 Uiso calc U P R 0.493(19) A 2
C C50B 0.0425(15) 0.4238(18) 0.9789(17) 0.080(6) Uani d . P D 0.493(19) A 2
H H50B 0.033141 0.472286 1.020373 0.096 Uiso calc U P R 0.493(19) A 2
C C51B 0.1144(13) 0.3993(18) 0.9767(14) 0.059(5) Uani d . P D 0.493(19) A 2
C C52B 0.0820(16) 0.2120(15) 0.786(2) 0.065(6) Uani d . P D 0.493(19) A 2
H H52D 0.063029 0.230375 0.715604 0.097 Uiso calc U P R 0.493(19) A 2
H H52E 0.056303 0.157353 0.800404 0.097 Uiso calc U P R 0.493(19) A 2
H H52F 0.134914 0.199708 0.797716 0.097 Uiso calc U P R 0.493(19) A 2
C C53B 0.180(2) 0.448(2) 1.0416(18) 0.087(8) Uani d . P D 0.493(19) A 2
H H53D 0.212186 0.468972 0.998673 0.131 Uiso calc U P R 0.493(19) A 2
H H53E 0.206685 0.406307 1.093213 0.131 Uiso calc U P R 0.493(19) A 2
H H53F 0.162237 0.499595 1.074883 0.131 Uiso calc U P R 0.493(19) A 2
C C54 0.2357(6) 0.1957(6) 1.0380(7) 0.050(2) Uani d . . . 1.0 . .
H H54A 0.191444 0.160936 1.007584 0.075 Uiso calc U . R 1.0 . .
H H54B 0.226512 0.23133 1.095028 0.075 Uiso calc U . R 1.0 . .
H H54C 0.276882 0.15421 1.062513 0.075 Uiso calc U . R 1.0 . .


_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 C42 . 1.974(8) ?
Au1 N3 . 2.045(7) ?
N1 C2 . 1.387(10) ?
N1 C5 . 1.397(11) ?
N1 C6 . 1.437(10) ?
C2 N3 . 1.337(10) ?
C2 Au21 . 1.974(8) ?
N3 C4 . 1.380(11) ?
C4 C5 . 1.387(12) ?
C4 H4 . 0.95 ?
C5 C14 . 1.476(12) ?
C6 C11 . 1.394(12) ?
C6 C7 . 1.395(13) ?
C7 C8 . 1.394(12) ?
C7 C12 . 1.499(13) ?
C8 C9 . 1.384(14) ?
C8 H8 . 0.95 ?
C9 C10 . 1.372(14) ?
C9 H9 . 0.95 ?
C10 C11 . 1.400(12) ?
C10 H10 . 0.95 ?
C11 C13 . 1.497(13) ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
Au21 N23 . 2.039(7) ?
N21 C22 . 1.349(10) ?
N21 C25 . 1.380(11) ?
N21 C26 . 1.428(11) ?
C22 N23 . 1.350(10) ?
C22 Au41 . 1.986(8) ?
N23 C24 . 1.381(11) ?
C24 C25 . 1.364(13) ?
C24 H24 . 0.95 ?
C25 C34 . 1.501(12) ?
C26 C27 . 1.374(15) ?
C26 C31 . 1.392(15) ?
C27 C28 . 1.385(16) ?
C27 C32 . 1.514(19) ?
C28 C29 . 1.36(2) ?
C28 H28 . 0.95 ?
C29 C30 . 1.36(2) ?
C29 H29 . 0.95 ?
C30 C31 . 1.398(15) ?
C30 H30 . 0.95 ?
C31 C33 . 1.507(17) ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?
C33 H33A . 0.98 ?
C33 H33B . 0.98 ?
C33 H33C . 0.98 ?
C34 H34A . 0.98 ?
C34 H34B . 0.98 ?
C34 H34C . 0.98 ?
Au41 N43 . 2.042(7) ?
N41 C42 . 1.378(10) ?
N41 C45 . 1.398(11) ?
N41 C46A . 1.432(19) ?
N41 C46B . 1.483(18) ?
C42 N43 . 1.346(11) ?
N43 C44 . 1.400(11) ?
C44 C45 . 1.328(13) ?
C44 H44 . 0.95 ?
C45 C54 . 1.505(12) ?
C46A C47A . 1.37(2) ?
C46A C51A . 1.38(2) ?
C47A C48A . 1.37(2) ?
C47A C52A . 1.45(3) ?
C48A C49A . 1.40(3) ?
C48A H48A . 0.95 ?
C49A C50A . 1.39(3) ?
C49A H49A . 0.95 ?
C50A C51A . 1.39(3) ?
C50A H50A . 0.95 ?
C51A C53A . 1.51(3) ?
C52A H52A . 0.98 ?
C52A H52B . 0.98 ?
C52A H52C . 0.98 ?
C53A H53A . 0.98 ?
C53A H53B . 0.98 ?
C53A H53C . 0.98 ?
C46B C51B . 1.36(2) ?
C46B C47B . 1.37(2) ?
C47B C48B . 1.38(3) ?
C47B C52B . 1.44(3) ?
C48B C49B . 1.40(4) ?
C48B H48B . 0.95 ?
C49B C50B . 1.39(4) ?
C49B H49B . 0.95 ?
C50B C51B . 1.39(3) ?
C50B H50B . 0.95 ?
C51B C53B . 1.51(3) ?
C52B H52D . 0.98 ?
C52B H52E . 0.98 ?
C52B H52F . 0.98 ?
C53B H53D . 0.98 ?
C53B H53E . 0.98 ?
C53B H53F . 0.98 ?
C54 H54A . 0.98 ?
C54 H54B . 0.98 ?
C54 H54C . 0.98 ?

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
C42 Au1 N3 . . 174.7(3) ?
C2 N1 C5 . . 109.9(7) ?
C2 N1 C6 . . 124.2(7) ?
C5 N1 C6 . . 125.7(7) ?
N3 C2 N1 . . 106.6(7) ?
N3 C2 Au21 . . 124.3(6) ?
N1 C2 Au21 . . 129.1(6) ?
C2 N3 C4 . . 110.0(7) ?
C2 N3 Au1 . . 121.0(5) ?
C4 N3 Au1 . . 128.5(6) ?
N3 C4 C5 . . 108.5(8) ?
N3 C4 H4 . . 125.7 ?
C5 C4 H4 . . 125.7 ?
C4 C5 N1 . . 104.9(7) ?
C4 C5 C14 . . 130.7(8) ?
N1 C5 C14 . . 124.5(8) ?
C11 C6 C7 . . 122.1(8) ?
C11 C6 N1 . . 119.7(8) ?
C7 C6 N1 . . 118.2(8) ?
C8 C7 C6 . . 118.5(9) ?
C8 C7 C12 . . 120.2(9) ?
C6 C7 C12 . . 121.2(8) ?
C9 C8 C7 . . 119.8(9) ?
C9 C8 H8 . . 120.1 ?
C7 C8 H8 . . 120.1 ?
C10 C9 C8 . . 121.2(8) ?
C10 C9 H9 . . 119.4 ?
C8 C9 H9 . . 119.4 ?
C9 C10 C11 . . 120.6(9) ?
C9 C10 H10 . . 119.7 ?
C11 C10 H10 . . 119.7 ?
C6 C11 C10 . . 117.7(9) ?
C6 C11 C13 . . 123.5(8) ?
C10 C11 C13 . . 118.8(8) ?
C7 C12 H12A . . 109.5 ?
C7 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C7 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C11 C13 H13A . . 109.5 ?
C11 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C11 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C5 C14 H14A . . 109.5 ?
C5 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C5 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C2 Au21 N23 . . 174.5(3) ?
C22 N21 C25 . . 110.6(7) ?
C22 N21 C26 . . 123.2(7) ?
C25 N21 C26 . . 126.1(7) ?
N21 C22 N23 . . 108.1(7) ?
N21 C22 Au41 . . 127.0(6) ?
N23 C22 Au41 . . 124.8(6) ?
C22 N23 C24 . . 106.6(7) ?
C22 N23 Au21 . . 119.0(6) ?
C24 N23 Au21 . . 134.2(6) ?
C25 C24 N23 . . 110.5(8) ?
C25 C24 H24 . . 124.7 ?
N23 C24 H24 . . 124.7 ?
C24 C25 N21 . . 104.1(8) ?
C24 C25 C34 . . 131.3(9) ?
N21 C25 C34 . . 124.5(8) ?
C27 C26 C31 . . 121.6(10) ?
C27 C26 N21 . . 121.2(10) ?
C31 C26 N21 . . 117.1(9) ?
C26 C27 C28 . . 117.3(12) ?
C26 C27 C32 . . 120.3(10) ?
C28 C27 C32 . . 122.4(12) ?
C29 C28 C27 . . 122.6(13) ?
C29 C28 H28 . . 118.7 ?
C27 C28 H28 . . 118.7 ?
C28 C29 C30 . . 119.6(11) ?
C28 C29 H29 . . 120.2 ?
C30 C29 H29 . . 120.2 ?
C29 C30 C31 . . 120.2(13) ?
C29 C30 H30 . . 119.9 ?
C31 C30 H30 . . 119.9 ?
C26 C31 C30 . . 118.6(12) ?
C26 C31 C33 . . 121.5(10) ?
C30 C31 C33 . . 119.8(12) ?
C27 C32 H32A . . 109.5 ?
C27 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C27 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C31 C33 H33A . . 109.5 ?
C31 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C31 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C25 C34 H34A . . 109.5 ?
C25 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C25 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C22 Au41 N43 . . 177.1(3) ?
C42 N41 C45 . . 109.1(7) ?
C42 N41 C46A . . 125.0(12) ?
C45 N41 C46A . . 124.0(13) ?
C42 N41 C46B . . 121.4(10) ?
C45 N41 C46B . . 128.8(10) ?
N43 C42 N41 . . 106.4(7) ?
N43 C42 Au1 . . 123.8(6) ?
N41 C42 Au1 . . 129.8(6) ?
C42 N43 C44 . . 108.9(7) ?
C42 N43 Au41 . . 118.5(5) ?
C44 N43 Au41 . . 132.5(6) ?
C45 C44 N43 . . 108.7(8) ?
C45 C44 H44 . . 125.6 ?
N43 C44 H44 . . 125.6 ?
C44 C45 N41 . . 106.8(7) ?
C44 C45 C54 . . 131.4(9) ?
N41 C45 C54 . . 121.7(8) ?
C47A C46A C51A . . 122.5(18) ?
C47A C46A N41 . . 121.2(18) ?
C51A C46A N41 . . 116.2(17) ?
C46A C47A C48A . . 119.(2) ?
C46A C47A C52A . . 121.8(17) ?
C48A C47A C52A . . 119.(2) ?
C47A C48A C49A . . 120.(2) ?
C47A C48A H48A . . 119.9 ?
C49A C48A H48A . . 119.9 ?
C50A C49A C48A . . 119.9(19) ?
C50A C49A H49A . . 120.0 ?
C48A C49A H49A . . 120.0 ?
C51A C50A C49A . . 119.(2) ?
C51A C50A H50A . . 120.4 ?
C49A C50A H50A . . 120.4 ?
C46A C51A C50A . . 119.(2) ?
C46A C51A C53A . . 120.2(18) ?
C50A C51A C53A . . 121.(2) ?
C47A C52A H52A . . 109.5 ?
C47A C52A H52B . . 109.5 ?
H52A C52A H52B . . 109.5 ?
C47A C52A H52C . . 109.5 ?
H52A C52A H52C . . 109.5 ?
H52B C52A H52C . . 109.5 ?
C51A C53A H53A . . 109.5 ?
C51A C53A H53B . . 109.5 ?
H53A C53A H53B . . 109.5 ?
C51A C53A H53C . . 109.5 ?
H53A C53A H53C . . 109.5 ?
H53B C53A H53C . . 109.5 ?
C51B C46B C47B . . 123.2(19) ?
C51B C46B N41 . . 119.4(17) ?
C47B C46B N41 . . 117.4(16) ?
C46B C47B C48B . . 118.(2) ?
C46B C47B C52B . . 123.3(19) ?
C48B C47B C52B . . 119.(2) ?
C47B C48B C49B . . 120.(2) ?
C47B C48B H48B . . 120.1 ?
C49B C48B H48B . . 120.1 ?
C50B C49B C48B . . 121.(2) ?
C50B C49B H49B . . 119.5 ?
C48B C49B H49B . . 119.5 ?
C49B C50B C51B . . 118.(2) ?
C49B C50B H50B . . 120.9 ?
C51B C50B H50B . . 120.9 ?
C46B C51B C50B . . 119.(2) ?
C46B C51B C53B . . 119.6(18) ?
C50B C51B C53B . . 121.(2) ?
C47B C52B H52D . . 109.5 ?
C47B C52B H52E . . 109.5 ?
H52D C52B H52E . . 109.5 ?
C47B C52B H52F . . 109.5 ?
H52D C52B H52F . . 109.5 ?
H52E C52B H52F . . 109.5 ?
C51B C53B H53D . . 109.5 ?
C51B C53B H53E . . 109.5 ?
H53D C53B H53E . . 109.5 ?
C51B C53B H53F . . 109.5 ?
H53D C53B H53F . . 109.5 ?
H53E C53B H53F . . 109.5 ?
C45 C54 H54A . . 109.5 ?
C45 C54 H54B . . 109.5 ?
H54A C54 H54B . . 109.5 ?
C45 C54 H54C . . 109.5 ?
H54A C54 H54C . . 109.5 ?
H54B C54 H54C . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5 N1 C2 N3 . . . . -0.7(10) ?
C6 N1 C2 N3 . . . . -175.8(8) ?
C5 N1 C2 Au21 . . . . 179.1(7) ?
C6 N1 C2 Au21 . . . . 4.1(12) ?
N1 C2 N3 C4 . . . . 0.0(10) ?
Au21 C2 N3 C4 . . . . -179.9(7) ?
N1 C2 N3 Au1 . . . . 172.3(5) ?
Au21 C2 N3 Au1 . . . . -7.6(9) ?
C2 N3 C4 C5 . . . . 0.7(11) ?
Au1 N3 C4 C5 . . . . -170.8(7) ?
N3 C4 C5 N1 . . . . -1.1(12) ?
N3 C4 C5 C14 . . . . 178.4(11) ?
C2 N1 C5 C4 . . . . 1.1(11) ?
C6 N1 C5 C4 . . . . 176.1(9) ?
C2 N1 C5 C14 . . . . -178.4(10) ?
C6 N1 C5 C14 . . . . -3.4(16) ?
C2 N1 C6 C11 . . . . -107.7(9) ?
C5 N1 C6 C11 . . . . 78.0(12) ?
C2 N1 C6 C7 . . . . 71.3(11) ?
C5 N1 C6 C7 . . . . -103.0(11) ?
C11 C6 C7 C8 . . . . 2.1(13) ?
N1 C6 C7 C8 . . . . -176.9(8) ?
C11 C6 C7 C12 . . . . -177.9(8) ?
N1 C6 C7 C12 . . . . 3.2(12) ?
C6 C7 C8 C9 . . . . -1.7(13) ?
C12 C7 C8 C9 . . . . 178.2(9) ?
C7 C8 C9 C10 . . . . -0.8(14) ?
C8 C9 C10 C11 . . . . 3.1(14) ?
C7 C6 C11 C10 . . . . 0.1(13) ?
N1 C6 C11 C10 . . . . 179.0(7) ?
C7 C6 C11 C13 . . . . 179.5(8) ?
N1 C6 C11 C13 . . . . -1.6(12) ?
C9 C10 C11 C6 . . . . -2.6(13) ?
C9 C10 C11 C13 . . . . 177.9(9) ?
C25 N21 C22 N23 . . . . 0.1(11) ?
C26 N21 C22 N23 . . . . 176.7(8) ?
C25 N21 C22 Au41 . . . . -179.3(7) ?
C26 N21 C22 Au41 . . . . -2.6(14) ?
N21 C22 N23 C24 . . . . 0.0(10) ?
Au41 C22 N23 C24 . . . . 179.4(7) ?
N21 C22 N23 Au21 . . . . -175.8(6) ?
Au41 C22 N23 Au21 . . . . 3.6(11) ?
C22 N23 C24 C25 . . . . -0.1(11) ?
Au21 N23 C24 C25 . . . . 174.8(7) ?
N23 C24 C25 N21 . . . . 0.2(11) ?
N23 C24 C25 C34 . . . . 180.0(11) ?
C22 N21 C25 C24 . . . . -0.2(11) ?
C26 N21 C25 C24 . . . . -176.7(9) ?
C22 N21 C25 C34 . . . . -180.0(10) ?
C26 N21 C25 C34 . . . . 3.5(16) ?
C22 N21 C26 C27 . . . . 87.8(12) ?
C25 N21 C26 C27 . . . . -96.1(12) ?
C22 N21 C26 C31 . . . . -89.5(12) ?
C25 N21 C26 C31 . . . . 86.6(12) ?
C31 C26 C27 C28 . . . . 1.7(14) ?
N21 C26 C27 C28 . . . . -175.5(9) ?
C31 C26 C27 C32 . . . . 179.8(10) ?
N21 C26 C27 C32 . . . . 2.7(14) ?
C26 C27 C28 C29 . . . . -1.6(16) ?
C32 C27 C28 C29 . . . . -179.7(11) ?
C27 C28 C29 C30 . . . . 0.9(18) ?
C28 C29 C30 C31 . . . . -0.2(18) ?
C27 C26 C31 C30 . . . . -1.1(15) ?
N21 C26 C31 C30 . . . . 176.2(9) ?
C27 C26 C31 C33 . . . . -178.1(10) ?
N21 C26 C31 C33 . . . . -0.9(14) ?
C29 C30 C31 C26 . . . . 0.3(17) ?
C29 C30 C31 C33 . . . . 177.4(11) ?
C45 N41 C42 N43 . . . . -2.4(9) ?
C46A N41 C42 N43 . . . . -167.1(13) ?
C46B N41 C42 N43 . . . . 169.3(11) ?
C45 N41 C42 Au1 . . . . 177.5(6) ?
C46A N41 C42 Au1 . . . . 12.7(16) ?
C46B N41 C42 Au1 . . . . -10.8(15) ?
N41 C42 N43 C44 . . . . 1.8(10) ?
Au1 C42 N43 C44 . . . . -178.1(7) ?
N41 C42 N43 Au41 . . . . -176.9(6) ?
Au1 C42 N43 Au41 . . . . 3.2(10) ?
C42 N43 C44 C45 . . . . -0.5(12) ?
Au41 N43 C44 C45 . . . . 177.9(7) ?
N43 C44 C45 N41 . . . . -1.0(11) ?
N43 C44 C45 C54 . . . . -178.3(9) ?
C42 N41 C45 C44 . . . . 2.1(10) ?
C46A N41 C45 C44 . . . . 167.0(13) ?
C46B N41 C45 C44 . . . . -168.8(13) ?
C42 N41 C45 C54 . . . . 179.8(8) ?
C46A N41 C45 C54 . . . . -15.3(16) ?
C46B N41 C45 C54 . . . . 8.9(17) ?
C42 N41 C46A C47A . . . . 77.(3) ?
C45 N41 C46A C47A . . . . -86.(2) ?
C42 N41 C46A C51A . . . . -107.(2) ?
C45 N41 C46A C51A . . . . 90.(2) ?
C51A C46A C47A C48A . . . . 2.(4) ?
N41 C46A C47A C48A . . . . 177.6(19) ?
C51A C46A C47A C52A . . . . 178.(2) ?
N41 C46A C47A C52A . . . . -7.(3) ?
C46A C47A C48A C49A . . . . 1.(3) ?
C52A C47A C48A C49A . . . . -175.(2) ?
C47A C48A C49A C50A . . . . -1.(4) ?
C48A C49A C50A C51A . . . . -1.(4) ?
C47A C46A C51A C50A . . . . -5.(4) ?
N41 C46A C51A C50A . . . . 180.(2) ?
C47A C46A C51A C53A . . . . -179.(2) ?
N41 C46A C51A C53A . . . . 5.(3) ?
C49A C50A C51A C46A . . . . 4.(4) ?
C49A C50A C51A C53A . . . . 179.(2) ?
C42 N41 C46B C51B . . . . -85.(2) ?
C45 N41 C46B C51B . . . . 84.(2) ?
C42 N41 C46B C47B . . . . 95.7(19) ?
C45 N41 C46B C47B . . . . -94.3(19) ?
C51B C46B C47B C48B . . . . 7.(3) ?
N41 C46B C47B C48B . . . . -174.7(19) ?
C51B C46B C47B C52B . . . . -177.(2) ?
N41 C46B C47B C52B . . . . 2.(3) ?
C46B C47B C48B C49B . . . . -3.(4) ?
C52B C47B C48B C49B . . . . -180.(2) ?
C47B C48B C49B C50B . . . . 1.(4) ?
C48B C49B C50B C51B . . . . -2.(4) ?
C47B C46B C51B C50B . . . . -8.(3) ?
N41 C46B C51B C50B . . . . 173.7(18) ?
C47B C46B C51B C53B . . . . 176.(2) ?
N41 C46B C51B C53B . . . . -2.(3) ?
C49B C50B C51B C46B . . . . 5.(3) ?
C49B C50B C51B C53B . . . . -179.(2) ?

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1955200'
loop_
_audit_author_name
_audit_author_address
'Javier Ruiz'
;University of Oviedo
Spain
;
_audit_update_record             
;
2019-09-23 deposited with the CCDC.	2020-04-17 downloaded from the CCDC.
;

_audit_creation_date             2017-02-08T11:22:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        ' '
_chemical_name_common            DS-423
_chemical_formula_moiety         'C12 H15 Au3 N6'
_chemical_formula_sum            'C12 H15 Au3 N6'
_chemical_formula_weight         834.2

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

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.8780(5)
_cell_length_b                   7.8195(2)
_cell_length_c                   20.0027(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.1130(10)
_cell_angle_gamma                90
_cell_volume                     3101.13(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9962
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      32.59
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    3.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2928

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

_exptl_absorpt_coefficient_mu    28.316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.118
_exptl_absorpt_correction_T_max  0.32
_shelx_estimated_absorpt_T_min   0.132
_shelx_estimated_absorpt_T_max   0.601

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

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      -0.010155
_diffrn_orient_matrix_ub_12      -0.053251
_diffrn_orient_matrix_ub_13      0.043601
_diffrn_orient_matrix_ub_21      -0.00463
_diffrn_orient_matrix_ub_22      -0.11422
_diffrn_orient_matrix_ub_23      -0.022343
_diffrn_orient_matrix_ub_31      0.049186
_diffrn_orient_matrix_ub_32      -0.021746
_diffrn_orient_matrix_ub_33      0.010585
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.097
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_number            77069
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.042
_diffrn_reflns_theta_max         32.639
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.993
_reflns_Friedel_coverage         0
_reflns_number_total             11278
_reflns_number_gt                8254
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_reflns_reduction_process 
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

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

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.37A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0062P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11278
_refine_ls_number_parameters     385
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.067
_refine_ls_wR_factor_gt          0.0595
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.112
_refine_diff_density_min         -2.229
_refine_diff_density_rms         0.423

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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 0.11188(2) 0.46982(3) 0.38418(2) 0.01299(5) Uani 1 1 d . . . . .
N1 N 0.0268(3) 0.6592(6) 0.2741(3) 0.0151(11) Uani 1 1 d . . . . .
C2 C 0.0864(3) 0.5899(8) 0.2985(3) 0.0110(12) Uani 1 1 d . . . . .
N3 N 0.1304(3) 0.6141(6) 0.2527(3) 0.0159(12) Uani 1 1 d . . . . .
C4 C 0.0984(3) 0.6980(8) 0.1985(3) 0.0169(14) Uani 1 1 d . . . . .
H4 H 0.1184 0.729968 0.158663 0.02 Uiso 1 1 calc R U . . .
C5 C 0.0343(4) 0.7264(8) 0.2119(3) 0.0179(14) Uani 1 1 d . . . . .
H5 H 0.000668 0.782249 0.183717 0.021 Uiso 1 1 calc R U . . .
C6 C -0.0345(3) 0.6723(9) 0.3097(3) 0.0215(15) Uani 1 1 d . . . . .
H6A H -0.047088 0.792855 0.313625 0.032 Uiso 1 1 calc R U . . .
H6B H -0.0265 0.622695 0.354585 0.032 Uiso 1 1 calc R U . . .
H6C H -0.071078 0.610079 0.284893 0.032 Uiso 1 1 calc R U . . .
Au11 Au 0.23047(2) 0.56188(3) 0.27269(2) 0.01349(5) Uani 1 1 d . . . . .
N11 N 0.3807(3) 0.5410(6) 0.2606(3) 0.0131(11) Uani 1 1 d . . . . .
C12 C 0.3262(3) 0.5062(8) 0.2960(3) 0.0162(13) Uani 1 1 d . . . . .
N13 N 0.3489(3) 0.4149(7) 0.3501(3) 0.0158(12) Uani 1 1 d . . . . .
C14 C 0.4172(3) 0.3955(9) 0.3497(3) 0.0181(14) Uani 1 1 d . . . . .
H14 H 0.445428 0.337737 0.382783 0.022 Uiso 1 1 calc R U . . .
C15 C 0.4379(3) 0.4728(8) 0.2940(3) 0.0174(14) Uani 1 1 d . . . . .
H15 H 0.482699 0.478879 0.280536 0.021 Uiso 1 1 calc R U . . .
C16 C 0.3787(4) 0.6385(9) 0.1990(3) 0.0209(15) Uani 1 1 d . . . . .
H16A H 0.385 0.561425 0.161302 0.031 Uiso 1 1 calc R U . . .
H16B H 0.414781 0.7242 0.201902 0.031 Uiso 1 1 calc R U . . .
H16C H 0.334949 0.696012 0.191964 0.031 Uiso 1 1 calc R U . . .
Au21 Au 0.28111(2) 0.34458(3) 0.41798(2) 0.01480(6) Uani 1 1 d . . . . .
N21 N 0.2139(3) 0.1961(6) 0.5362(3) 0.0150(12) Uani 1 1 d . . . . .
C22 C 0.2095(4) 0.2854(8) 0.4786(3) 0.0170(14) Uani 1 1 d . . . . .
N23 N 0.1450(3) 0.3401(7) 0.4685(3) 0.0140(11) Uani 1 1 d . . . . .
C24 C 0.1095(4) 0.2836(9) 0.5207(3) 0.0225(16) Uani 1 1 d . . . . .
H24 H 0.062969 0.3038 0.525832 0.027 Uiso 1 1 calc R U . . .
C25 C 0.1519(4) 0.1945(9) 0.5637(3) 0.0194(15) Uani 1 1 d . . . . .
H25 H 0.141353 0.141678 0.604376 0.023 Uiso 1 1 calc R U . . .
C26 C 0.2747(4) 0.1125(8) 0.5659(3) 0.0194(15) Uani 1 1 d . . . . .
H26A H 0.311284 0.125682 0.535915 0.029 Uiso 1 1 calc R U . . .
H26B H 0.265648 -0.009361 0.572258 0.029 Uiso 1 1 calc R U . . .
H26C H 0.287954 0.165216 0.609268 0.029 Uiso 1 1 calc R U . . .
Au31 Au 0.38513(2) 0.63509(3) 0.53140(2) 0.01331(5) Uani 1 1 d . . . . .
N31 N 0.4722(3) 0.8194(7) 0.4361(3) 0.0155(11) Uani 1 1 d . . . . .
C32 C 0.4109(3) 0.7689(8) 0.4535(3) 0.0131(13) Uani 1 1 d . . . . .
N33 N 0.3646(3) 0.8291(7) 0.4064(3) 0.0172(12) Uani 1 1 d . . . . .
C34 C 0.3988(4) 0.9149(8) 0.3590(3) 0.0204(15) Uani 1 1 d . . . . .
H34 H 0.378469 0.970215 0.320397 0.024 Uiso 1 1 calc R U . . .
C35 C 0.4650(4) 0.9079(8) 0.3761(3) 0.0189(15) Uani 1 1 d . . . . .
H35 H 0.500138 0.95449 0.35185 0.023 Uiso 1 1 calc R U . . .
C36 C 0.5347(4) 0.7912(9) 0.4755(3) 0.0231(16) Uani 1 1 d . . . . .
H36A H 0.571037 0.853369 0.455461 0.035 Uiso 1 1 calc R U . . .
H36B H 0.545052 0.668649 0.47648 0.035 Uiso 1 1 calc R U . . .
H36C H 0.530463 0.832326 0.521241 0.035 Uiso 1 1 calc R U . . .
Au41 Au 0.26444(2) 0.82229(3) 0.42375(2) 0.01427(6) Uani 1 1 d . . . . .
N41 N 0.1154(3) 0.9022(7) 0.4191(3) 0.0144(11) Uani 1 1 d . . . . .
C42 C 0.1702(3) 0.8294(8) 0.4515(3) 0.0125(12) Uani 1 1 d . . . . .
N43 N 0.1509(3) 0.7616(7) 0.5090(2) 0.0138(11) Uani 1 1 d . . . . .
C44 C 0.0823(3) 0.7912(8) 0.5117(3) 0.0145(13) Uani 1 1 d . . . . .
H44 H 0.05551 0.756286 0.546719 0.017 Uiso 1 1 calc R U . . .
C45 C 0.0601(4) 0.8786(8) 0.4558(3) 0.0169(14) Uani 1 1 d . . . . .
H45 H 0.015326 0.915952 0.444231 0.02 Uiso 1 1 calc R U . . .
C46 C 0.1160(4) 0.9904(9) 0.3549(3) 0.0199(15) Uani 1 1 d . . . . .
H46A H 0.138427 0.918501 0.323066 0.03 Uiso 1 1 calc R U . . .
H46B H 0.140418 1.098781 0.361027 0.03 Uiso 1 1 calc R U . . .
H46C H 0.069544 1.013144 0.337399 0.03 Uiso 1 1 calc R U . . .
Au51 Au 0.21902(2) 0.64035(3) 0.57337(2) 0.01205(5) Uani 1 1 d . . . . .
N51 N 0.2874(3) 0.4360(6) 0.6884(2) 0.0126(11) Uani 1 1 d . . . . .
C52 C 0.2904(3) 0.5196(7) 0.6294(3) 0.0120(12) Uani 1 1 d . . . . .
N53 N 0.3538(3) 0.5028(7) 0.6115(2) 0.0134(11) Uani 1 1 d . . . . .
C54 C 0.3895(4) 0.4057(8) 0.6593(3) 0.0150(13) Uani 1 1 d . . . . .
H54 H 0.435539 0.373801 0.658361 0.018 Uiso 1 1 calc R U . . .
C55 C 0.3491(3) 0.3636(8) 0.7071(3) 0.0143(13) Uani 1 1 d . . . . .
H55 H 0.36048 0.297173 0.746014 0.017 Uiso 1 1 calc R U . . .
C56 C 0.2286(4) 0.4238(9) 0.7278(4) 0.0229(16) Uani 1 1 d . . . . .
H56A H 0.189797 0.477717 0.703243 0.034 Uiso 1 1 calc R U . . .
H56B H 0.238047 0.48235 0.770794 0.034 Uiso 1 1 calc R U . . .
H56C H 0.218524 0.303217 0.735896 0.034 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C2 1.987(6) . ?
Au1 N23 2.037(5) . ?
N1 C2 1.362(8) . ?
N1 C5 1.369(8) . ?
N1 C6 1.458(8) . ?
C2 N3 1.324(8) . ?
N3 C4 1.383(8) . ?
N3 Au11 2.041(6) . ?
C4 C5 1.338(9) . ?
C4 H4 0.95 . ?
C5 H5 0.95 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
Au11 C12 1.975(7) . ?
N11 C12 1.364(8) . ?
N11 C15 1.382(8) . ?
N11 C16 1.448(8) . ?
C12 N13 1.346(8) . ?
N13 C14 1.367(9) . ?
N13 Au21 2.056(5) . ?
C14 C15 1.358(9) . ?
C14 H14 0.95 . ?
C15 H15 0.95 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
Au21 C22 1.990(7) . ?
N21 C22 1.345(8) . ?
N21 C25 1.384(9) . ?
N21 C26 1.462(9) . ?
C22 N23 1.353(9) . ?
N23 C24 1.376(8) . ?
C24 C25 1.353(10) . ?
C24 H24 0.95 . ?
C25 H25 0.95 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
Au31 C32 1.974(6) . ?
Au31 N53 2.042(5) . ?
N31 C32 1.351(8) . ?
N31 C35 1.384(8) . ?
N31 C36 1.439(9) . ?
C32 N33 1.354(8) . ?
N33 C34 1.379(8) . ?
N33 Au41 2.046(6) . ?
C34 C35 1.338(10) . ?
C34 H34 0.95 . ?
C35 H35 0.95 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
Au41 C42 1.993(6) . ?
N41 C42 1.352(8) . ?
N41 C45 1.377(8) . ?
N41 C46 1.459(8) . ?
C42 N43 1.347(8) . ?
N43 C44 1.388(8) . ?
N43 Au51 2.034(5) . ?
C44 C45 1.357(9) . ?
C44 H44 0.95 . ?
C45 H45 0.95 . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
Au51 C52 1.983(6) . ?
N51 C52 1.355(7) . ?
N51 C55 1.378(8) . ?
N51 C56 1.458(8) . ?
C52 N53 1.341(8) . ?
N53 C54 1.377(8) . ?
C54 C55 1.333(9) . ?
C54 H54 0.95 . ?
C55 H55 0.95 . ?
C56 H56A 0.98 . ?
C56 H56B 0.98 . ?
C56 H56C 0.98 . ?

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
C2 Au1 N23 175.2(2) . . ?
C2 N1 C5 109.2(5) . . ?
C2 N1 C6 126.1(6) . . ?
C5 N1 C6 124.5(6) . . ?
N3 C2 N1 107.2(5) . . ?
N3 C2 Au1 121.6(5) . . ?
N1 C2 Au1 131.2(5) . . ?
C2 N3 C4 108.7(6) . . ?
C2 N3 Au11 121.3(4) . . ?
C4 N3 Au11 129.5(5) . . ?
C5 C4 N3 108.3(6) . . ?
C5 C4 H4 125.9 . . ?
N3 C4 H4 125.9 . . ?
C4 C5 N1 106.6(6) . . ?
C4 C5 H5 126.7 . . ?
N1 C5 H5 126.7 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C12 Au11 N3 177.3(3) . . ?
C12 N11 C15 109.2(5) . . ?
C12 N11 C16 124.9(6) . . ?
C15 N11 C16 125.8(5) . . ?
N13 C12 N11 106.8(6) . . ?
N13 C12 Au11 124.7(5) . . ?
N11 C12 Au11 128.4(5) . . ?
C12 N13 C14 109.3(6) . . ?
C12 N13 Au21 118.3(5) . . ?
C14 N13 Au21 132.2(5) . . ?
C15 C14 N13 108.3(6) . . ?
C15 C14 H14 125.9 . . ?
N13 C14 H14 125.9 . . ?
C14 C15 N11 106.4(6) . . ?
C14 C15 H15 126.8 . . ?
N11 C15 H15 126.8 . . ?
N11 C16 H16A 109.5 . . ?
N11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 Au21 N13 175.2(3) . . ?
C22 N21 C25 109.9(6) . . ?
C22 N21 C26 125.5(6) . . ?
C25 N21 C26 124.7(5) . . ?
N21 C22 N23 107.2(6) . . ?
N21 C22 Au21 129.6(5) . . ?
N23 C22 Au21 123.2(5) . . ?
C22 N23 C24 108.5(6) . . ?
C22 N23 Au1 121.9(4) . . ?
C24 N23 Au1 129.5(5) . . ?
C25 C24 N23 108.4(7) . . ?
C25 C24 H24 125.8 . . ?
N23 C24 H24 125.8 . . ?
C24 C25 N21 106.0(6) . . ?
C24 C25 H25 127 . . ?
N21 C25 H25 127 . . ?
N21 C26 H26A 109.5 . . ?
N21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 Au31 N53 177.1(2) . . ?
C32 N31 C35 109.4(6) . . ?
C32 N31 C36 124.9(5) . . ?
C35 N31 C36 125.6(6) . . ?
N31 C32 N33 107.4(5) . . ?
N31 C32 Au31 130.5(5) . . ?
N33 C32 Au31 122.1(5) . . ?
C32 N33 C34 107.7(6) . . ?
C32 N33 Au41 119.6(4) . . ?
C34 N33 Au41 131.5(5) . . ?
C35 C34 N33 109.3(6) . . ?
C35 C34 H34 125.4 . . ?
N33 C34 H34 125.4 . . ?
C34 C35 N31 106.2(6) . . ?
C34 C35 H35 126.9 . . ?
N31 C35 H35 126.9 . . ?
N31 C36 H36A 109.5 . . ?
N31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 Au41 N33 172.9(2) . . ?
C42 N41 C45 109.5(5) . . ?
C42 N41 C46 124.4(6) . . ?
C45 N41 C46 126.1(6) . . ?
N43 C42 N41 107.9(5) . . ?
N43 C42 Au41 123.9(5) . . ?
N41 C42 Au41 128.2(5) . . ?
C42 N43 C44 107.9(5) . . ?
C42 N43 Au51 120.5(4) . . ?
C44 N43 Au51 131.6(4) . . ?
C45 C44 N43 108.3(6) . . ?
C45 C44 H44 125.8 . . ?
N43 C44 H44 125.8 . . ?
C44 C45 N41 106.4(6) . . ?
C44 C45 H45 126.8 . . ?
N41 C45 H45 126.8 . . ?
N41 C46 H46A 109.5 . . ?
N41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C52 Au51 N43 175.0(2) . . ?
C52 N51 C55 109.9(5) . . ?
C52 N51 C56 126.1(6) . . ?
C55 N51 C56 124.0(5) . . ?
N53 C52 N51 106.6(5) . . ?
N53 C52 Au51 123.0(4) . . ?
N51 C52 Au51 130.4(5) . . ?
C52 N53 C54 108.4(5) . . ?
C52 N53 Au31 120.3(4) . . ?
C54 N53 Au31 130.8(5) . . ?
C55 C54 N53 109.1(6) . . ?
C55 C54 H54 125.5 . . ?
N53 C54 H54 125.5 . . ?
C54 C55 N51 106.0(6) . . ?
C54 C55 H55 127 . . ?
N51 C55 H55 127 . . ?
N51 C56 H56A 109.5 . . ?
N51 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N51 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 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
C5 N1 C2 N3 0.4(7) . . . . ?
C6 N1 C2 N3 -175.5(6) . . . . ?
C5 N1 C2 Au1 -179.2(5) . . . . ?
C6 N1 C2 Au1 4.9(9) . . . . ?
N1 C2 N3 C4 -0.6(7) . . . . ?
Au1 C2 N3 C4 179.1(4) . . . . ?
N1 C2 N3 Au11 171.1(4) . . . . ?
Au1 C2 N3 Au11 -9.2(7) . . . . ?
C2 N3 C4 C5 0.6(8) . . . . ?
Au11 N3 C4 C5 -170.2(4) . . . . ?
N3 C4 C5 N1 -0.3(7) . . . . ?
C2 N1 C5 C4 0.0(7) . . . . ?
C6 N1 C5 C4 175.9(6) . . . . ?
C15 N11 C12 N13 -1.1(7) . . . . ?
C16 N11 C12 N13 -179.4(6) . . . . ?
C15 N11 C12 Au11 -177.5(5) . . . . ?
C16 N11 C12 Au11 4.2(9) . . . . ?
N11 C12 N13 C14 1.4(7) . . . . ?
Au11 C12 N13 C14 177.9(5) . . . . ?
N11 C12 N13 Au21 177.9(4) . . . . ?
Au11 C12 N13 Au21 -5.5(7) . . . . ?
C12 N13 C14 C15 -1.2(8) . . . . ?
Au21 N13 C14 C15 -177.1(5) . . . . ?
N13 C14 C15 N11 0.5(7) . . . . ?
C12 N11 C15 C14 0.4(7) . . . . ?
C16 N11 C15 C14 178.7(6) . . . . ?
C25 N21 C22 N23 -0.5(7) . . . . ?
C26 N21 C22 N23 179.4(5) . . . . ?
C25 N21 C22 Au21 176.6(5) . . . . ?
C26 N21 C22 Au21 -3.5(9) . . . . ?
N21 C22 N23 C24 0.1(7) . . . . ?
Au21 C22 N23 C24 -177.2(4) . . . . ?
N21 C22 N23 Au1 -176.2(4) . . . . ?
Au21 C22 N23 Au1 6.4(7) . . . . ?
C22 N23 C24 C25 0.3(7) . . . . ?
Au1 N23 C24 C25 176.3(4) . . . . ?
N23 C24 C25 N21 -0.7(7) . . . . ?
C22 N21 C25 C24 0.7(7) . . . . ?
C26 N21 C25 C24 -179.2(6) . . . . ?
C35 N31 C32 N33 -1.9(7) . . . . ?
C36 N31 C32 N33 175.7(6) . . . . ?
C35 N31 C32 Au31 178.7(5) . . . . ?
C36 N31 C32 Au31 -3.8(9) . . . . ?
N31 C32 N33 C34 1.0(7) . . . . ?
Au31 C32 N33 C34 -179.5(4) . . . . ?
N31 C32 N33 Au41 -167.7(4) . . . . ?
Au31 C32 N33 Au41 11.8(7) . . . . ?
C32 N33 C34 C35 0.2(8) . . . . ?
Au41 N33 C34 C35 167.2(5) . . . . ?
N33 C34 C35 N31 -1.4(8) . . . . ?
C32 N31 C35 C34 2.0(7) . . . . ?
C36 N31 C35 C34 -175.5(6) . . . . ?
C45 N41 C42 N43 -0.9(7) . . . . ?
C46 N41 C42 N43 179.6(5) . . . . ?
C45 N41 C42 Au41 -179.7(5) . . . . ?
C46 N41 C42 Au41 0.8(9) . . . . ?
N41 C42 N43 C44 0.8(7) . . . . ?
Au41 C42 N43 C44 179.7(4) . . . . ?
N41 C42 N43 Au51 -179.6(4) . . . . ?
Au41 C42 N43 Au51 -0.7(7) . . . . ?
C42 N43 C44 C45 -0.5(7) . . . . ?
Au51 N43 C44 C45 -180.0(4) . . . . ?
N43 C44 C45 N41 -0.1(7) . . . . ?
C42 N41 C45 C44 0.6(7) . . . . ?
C46 N41 C45 C44 -179.9(6) . . . . ?
C55 N51 C52 N53 -1.1(7) . . . . ?
C56 N51 C52 N53 178.3(6) . . . . ?
C55 N51 C52 Au51 176.7(5) . . . . ?
C56 N51 C52 Au51 -3.9(9) . . . . ?
N51 C52 N53 C54 1.0(7) . . . . ?
Au51 C52 N53 C54 -177.0(4) . . . . ?
N51 C52 N53 Au31 -172.0(4) . . . . ?
Au51 C52 N53 Au31 10.0(7) . . . . ?
C52 N53 C54 C55 -0.6(7) . . . . ?
Au31 N53 C54 C55 171.4(4) . . . . ?
N53 C54 C55 N51 0.0(7) . . . . ?
C52 N51 C55 C54 0.7(7) . . . . ?
C56 N51 C55 C54 -178.7(6) . . . . ?

####################################################################### 
# 
# 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_18RPA006
_database_code_depnum_ccdc_archive 'CCDC 1955202'
loop_
_audit_author_name
_audit_author_address
'Javier Ruiz'
;University of Oviedo
Spain
;
_audit_update_record             
;
2019-09-23 deposited with the CCDC.	2020-04-17 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            'DS-603 - 18RPA006'
_chemical_formula_moiety         'C12 H14 Au Cl N2'
_chemical_formula_sum            'C12 H14 Au Cl N2'
_chemical_formula_iupac          ?
_chemical_formula_weight         418.67

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   9.7911(2)
_cell_length_b                   11.5080(2)
_cell_length_c                   11.9686(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.2034(12)
_cell_angle_gamma                90
_cell_volume                     1347.58(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7618
_cell_measurement_theta_min      2.4561
_cell_measurement_theta_max      29.7866
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             784

_exptl_absorpt_coefficient_mu    11.091
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.33
_exptl_absorpt_correction_T_max  0.43

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'sealed x-ray tube'
_diffrn_source_type              'SIEMENS KFN MO 2K-90'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker AXS X8 APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            29419
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_theta_min         2.46
_diffrn_reflns_theta_max         32.11
_diffrn_reflns_theta_full        32.11
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17

_refine_special_details          
;
;

_reflns_number_total             4724
_reflns_number_gt                3656
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_gt          0.0517
_refine_ls_wR_factor_ref         0.0560
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_number_reflns         4724
_refine_ls_number_parameters     151
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0226P)²+0.5484P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.549
_refine_diff_density_min         -1.014
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker APEX3 software'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  ?

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 0.46829(2) 0.40829(2) 0.36883(2) 0.02132(4) Uani d . . . 1 . .
Cl Cl1 0.62479(9) 0.51419(8) 0.27447(8) 0.0296(2) Uani d . . . 1 . .
C C1 0.3441(3) 0.2984(3) 0.4414(3) 0.0214(7) Uani d . . . 1 . .
N N2 0.2993(3) 0.1980(2) 0.3937(2) 0.0208(6) Uani d . . . 1 . .
C C3 0.2292(3) 0.1307(3) 0.4695(3) 0.0223(7) Uani d . . . 1 . .
C C4 0.2298(4) 0.1926(3) 0.5649(3) 0.0274(8) Uani d . . . 1 . .
H H4 0.189851 0.170524 0.632795 0.033 Uiso calc U . R 1 . .
N N5 0.2996(3) 0.2947(3) 0.5451(3) 0.0266(7) Uani d . . . 1 . .
H H5 0.315(4) 0.363(4) 0.590(3) 0.032 Uiso d U . . 1 . .
C C6 0.3185(4) 0.1695(3) 0.2780(3) 0.0246(8) Uani d . . . 1 . .
C C7 0.4360(5) 0.1107(3) 0.2507(4) 0.0353(10) Uani d . . . 1 . .
C C8 0.4515(7) 0.0877(4) 0.1375(5) 0.0590(16) Uani d . . . 1 . .
H H8 0.529832 0.046572 0.114865 0.071 Uiso calc U . R 1 . .
C C9 0.3552(8) 0.1235(4) 0.0581(4) 0.0655(18) Uani d . . . 1 . .
H H9 0.368303 0.107412 -0.018586 0.079 Uiso calc U . R 1 . .
C C10 0.2416(6) 0.1815(4) 0.0884(4) 0.0519(14) Uani d . . . 1 . .
H H10 0.17614 0.204961 0.032222 0.062 Uiso calc U . R 1 . .
C C11 0.2191(4) 0.2073(3) 0.1996(3) 0.0313(9) Uani d . . . 1 . .
C C12 0.5408(4) 0.0755(4) 0.3382(4) 0.0474(12) Uani d . . . 1 . .
H H12A 0.604047 0.019579 0.306409 0.071 Uiso calc U . R 1 . .
H H12B 0.495449 0.039692 0.401094 0.071 Uiso calc U . R 1 . .
H H12C 0.59175 0.14424 0.36442 0.071 Uiso calc U . R 1 . .
C C13 0.0974(4) 0.2752(4) 0.2349(4) 0.0443(11) Uani d . . . 1 . .
H H13A 0.041967 0.297993 0.168599 0.067 Uiso calc U . R 1 . .
H H13B 0.12831 0.344924 0.27553 0.067 Uiso calc U . R 1 . .
H H13C 0.042512 0.227061 0.283624 0.067 Uiso calc U . R 1 . .
C C14 0.1745(4) 0.0132(3) 0.4411(3) 0.0290(8) Uani d . . . 1 . .
H H14A 0.10485 0.019796 0.380367 0.044 Uiso calc U . R 1 . .
H H14B 0.133518 -0.020719 0.507014 0.044 Uiso calc U . R 1 . .
H H14C 0.249003 -0.03668 0.417207 0.044 Uiso calc U . R 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 . 1.978(3) ?
Au1 Cl1 . 2.2895(9) ?
C1 N5 . 1.332(4) ?
C1 N2 . 1.354(4) ?
N2 C3 . 1.393(4) ?
N2 C6 . 1.442(4) ?
C3 C4 . 1.346(5) ?
C3 C14 . 1.489(5) ?
C4 N5 . 1.384(5) ?
C4 H4 . 0.95 ?
N5 H5 . 0.96(4) ?
C6 C7 . 1.384(5) ?
C6 C11 . 1.395(5) ?
C7 C8 . 1.394(6) ?
C7 C12 . 1.494(7) ?
C8 C9 . 1.375(9) ?
C8 H8 . 0.95 ?
C9 C10 . 1.358(8) ?
C9 H9 . 0.95 ?
C10 C11 . 1.390(6) ?
C10 H10 . 0.95 ?
C11 C13 . 1.499(6) ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?

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 Cl1 . . 172.39(10) ?
N5 C1 N2 . . 104.7(3) ?
N5 C1 Au1 . . 131.2(3) ?
N2 C1 Au1 . . 123.7(2) ?
C1 N2 C3 . . 111.0(3) ?
C1 N2 C6 . . 123.1(3) ?
C3 N2 C6 . . 125.8(3) ?
C4 C3 N2 . . 105.8(3) ?
C4 C3 C14 . . 131.6(3) ?
N2 C3 C14 . . 122.5(3) ?
C3 C4 N5 . . 106.8(3) ?
C3 C4 H4 . . 126.6 ?
N5 C4 H4 . . 126.6 ?
C1 N5 C4 . . 111.6(3) ?
C1 N5 H5 . . 116.(2) ?
C4 N5 H5 . . 132.(2) ?
C7 C6 C11 . . 123.9(4) ?
C7 C6 N2 . . 118.6(3) ?
C11 C6 N2 . . 117.4(3) ?
C6 C7 C8 . . 116.4(5) ?
C6 C7 C12 . . 121.4(4) ?
C8 C7 C12 . . 122.2(4) ?
C9 C8 C7 . . 121.2(5) ?
C9 C8 H8 . . 119.4 ?
C7 C8 H8 . . 119.4 ?
C10 C9 C8 . . 120.6(5) ?
C10 C9 H9 . . 119.7 ?
C8 C9 H9 . . 119.7 ?
C9 C10 C11 . . 121.5(5) ?
C9 C10 H10 . . 119.3 ?
C11 C10 H10 . . 119.3 ?
C10 C11 C6 . . 116.4(4) ?
C10 C11 C13 . . 122.6(4) ?
C6 C11 C13 . . 121.0(4) ?
C7 C12 H12A . . 109.5 ?
C7 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C7 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C11 C13 H13A . . 109.5 ?
C11 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C11 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C3 C14 H14A . . 109.5 ?
C3 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C3 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N5 C1 N2 C3 . . . . -1.3(4) ?
Au1 C1 N2 C3 . . . . 171.7(2) ?
N5 C1 N2 C6 . . . . 176.3(3) ?
Au1 C1 N2 C6 . . . . -10.7(5) ?
C1 N2 C3 C4 . . . . 0.9(4) ?
C6 N2 C3 C4 . . . . -176.7(3) ?
C1 N2 C3 C14 . . . . -177.0(3) ?
C6 N2 C3 C14 . . . . 5.4(5) ?
N2 C3 C4 N5 . . . . -0.2(4) ?
C14 C3 C4 N5 . . . . 177.5(4) ?
N2 C1 N5 C4 . . . . 1.2(4) ?
Au1 C1 N5 C4 . . . . -171.0(3) ?
C3 C4 N5 C1 . . . . -0.7(4) ?
C1 N2 C6 C7 . . . . 89.7(4) ?
C3 N2 C6 C7 . . . . -93.0(4) ?
C1 N2 C6 C11 . . . . -87.8(4) ?
C3 N2 C6 C11 . . . . 89.5(4) ?
C11 C6 C7 C8 . . . . -1.2(6) ?
N2 C6 C7 C8 . . . . -178.5(3) ?
C11 C6 C7 C12 . . . . 178.1(4) ?
N2 C6 C7 C12 . . . . 0.8(5) ?
C6 C7 C8 C9 . . . . 0.9(7) ?
C12 C7 C8 C9 . . . . -178.4(4) ?
C7 C8 C9 C10 . . . . -0.6(8) ?
C8 C9 C10 C11 . . . . 0.4(7) ?
C9 C10 C11 C6 . . . . -0.6(6) ?
C9 C10 C11 C13 . . . . 177.6(4) ?
C7 C6 C11 C10 . . . . 1.0(5) ?
N2 C6 C11 C10 . . . . 178.3(3) ?
C7 C6 C11 C13 . . . . -177.2(4) ?
N2 C6 C11 C13 . . . . 0.1(5) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N5 H5 Cl1 3_666 0.96(4) 2.21(4) 3.151(3) 164.(3) ?

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1955201'
loop_
_audit_author_name
_audit_author_address
'Javier Ruiz'
;University of Oviedo
Spain
;
_audit_update_record             
;
2019-09-23 deposited with the CCDC.	2020-04-17 downloaded from the CCDC.
;

_audit_creation_date             2019-07-02T10:11:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C72 H78 Ag Au6 N12, B F4, 3(C2 H4 Cl2)'
_chemical_formula_sum            'C78 H90 Ag Au6 B Cl6 F4 N12 '
_chemical_formula_weight         2784.82

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5440(11)
_cell_length_b                   18.4996(18)
_cell_length_c                   20.653(2)
_cell_angle_alpha                81.069(3)
_cell_angle_beta                 87.896(3)
_cell_angle_gamma                76.262(3)
_cell_volume                     4232.5(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1932
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      27.1
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       plate
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    2.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2612

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

_exptl_absorpt_coefficient_mu    10.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS-2016/2'
_exptl_absorpt_correction_T_min  0.3238
_exptl_absorpt_correction_T_max  0.4444
_shelx_estimated_absorpt_T_min   0.312
_shelx_estimated_absorpt_T_max   0.478

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

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_number            264323
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         0.998
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_Friedel_coverage         0
_reflns_number_total             24760
_reflns_number_gt                20154
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'APPEX3v2018.7-2 (BRUKER AXS, 2005)'
_computing_cell_refinement       'APPEX3v2018.7-2 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX3v2018.7-2 (BRUKER AXS, 2005)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_atom_sites_solution_hydrogens   geom

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

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0153P)²+5.2483P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         24760
_refine_ls_number_parameters     1094
_refine_ls_number_restraints     71
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0269
_refine_ls_wR_factor_ref         0.0544
_refine_ls_wR_factor_gt          0.0505
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.093
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.17

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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 0.006 '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'

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
C1 C 0.1927(3) 0.7695(2) 0.18325(19) 0.0171(8) Uani 1 1 d . . . . .
C2 C 0.2332(3) 0.6863(2) 0.11421(19) 0.0197(8) Uani 1 1 d . . . . .
H2 H 0.267555 0.641537 0.096572 0.024 Uiso 1 1 calc R U . . .
C3 C 0.1539(3) 0.7465(2) 0.08315(19) 0.0200(8) Uani 1 1 d . . . . .
C4 C 0.1014(4) 0.7611(3) 0.0165(2) 0.0290(10) Uani 1 1 d . . . . .
H4A H 0.117007 0.807954 -0.007354 0.044 Uiso 1 1 calc R U . . .
H4B H 0.015078 0.765818 0.019979 0.044 Uiso 1 1 calc R U . . .
H4C H 0.137294 0.71929 -0.007181 0.044 Uiso 1 1 calc R U . . .
C5 C 0.0395(3) 0.8678(2) 0.11757(18) 0.0171(8) Uani 1 1 d . . . . .
C6 C -0.0760(4) 0.8654(2) 0.13659(19) 0.0215(8) Uani 1 1 d . . . . .
C7 C -0.1611(4) 0.9334(2) 0.1295(2) 0.0258(9) Uani 1 1 d . . . . .
H7 H -0.241152 0.933821 0.142112 0.031 Uiso 1 1 calc R U . . .
C8 C -0.1316(4) 1.0004(2) 0.1046(2) 0.0262(9) Uani 1 1 d . . . . .
H8 H -0.190252 1.046468 0.101668 0.031 Uiso 1 1 calc R U . . .
C9 C -0.0157(4) 0.9999(2) 0.0839(2) 0.0253(9) Uani 1 1 d . . . . .
H9 H 0.003943 1.045875 0.065579 0.03 Uiso 1 1 calc R U . . .
C10 C 0.0722(3) 0.9331(2) 0.08944(19) 0.0207(8) Uani 1 1 d . . . . .
C11 C -0.1104(4) 0.7933(3) 0.1639(2) 0.0313(10) Uani 1 1 d . . . . .
H11A H -0.196038 0.799231 0.157372 0.047 Uiso 1 1 calc R U . . .
H11B H -0.092284 0.781042 0.210918 0.047 Uiso 1 1 calc R U . . .
H11C H -0.065473 0.752503 0.1414 0.047 Uiso 1 1 calc R U . . .
C12 C 0.1971(4) 0.9315(2) 0.0655(2) 0.0267(9) Uani 1 1 d . . . . .
H12A H 0.20322 0.982618 0.04731 0.04 Uiso 0.5 1 calc R U P . .
H12B H 0.252991 0.911747 0.102157 0.04 Uiso 0.5 1 calc R U P . .
H12C H 0.216584 0.899043 0.031479 0.04 Uiso 0.5 1 calc R U P . .
H12D H 0.245311 0.879654 0.07332 0.04 Uiso 0.5 1 calc R U P . .
H12E H 0.195539 0.950525 0.018473 0.04 Uiso 0.5 1 calc R U P . .
H12F H 0.231946 0.963229 0.089151 0.04 Uiso 0.5 1 calc R U P . .
C13 C 0.4406(3) 0.5737(2) 0.3313(2) 0.0207(8) Uani 1 1 d . . . . .
C14 C 0.5379(3) 0.5454(2) 0.42539(19) 0.0194(8) Uani 1 1 d . . . . .
H14 H 0.571472 0.551266 0.465018 0.023 Uiso 1 1 calc R U . . .
C15 C 0.5466(3) 0.4791(2) 0.40363(19) 0.0193(8) Uani 1 1 d . . . . .
C16 C 0.6076(4) 0.4011(2) 0.4309(2) 0.0272(9) Uani 1 1 d . . . . .
H16A H 0.550955 0.368714 0.433877 0.041 Uiso 1 1 calc R U . . .
H16B H 0.638221 0.400262 0.474709 0.041 Uiso 1 1 calc R U . . .
H16C H 0.673943 0.38255 0.402228 0.041 Uiso 1 1 calc R U . . .
C17 C 0.4534(4) 0.4433(2) 0.3093(2) 0.0218(8) Uani 1 1 d . . . . .
C18 C 0.5346(4) 0.4087(2) 0.2654(2) 0.0240(9) Uani 1 1 d . . . . .
C19 C 0.5041(4) 0.3535(2) 0.2354(2) 0.0320(11) Uani 1 1 d . . . . .
H19 H 0.557716 0.329158 0.205169 0.038 Uiso 1 1 calc R U . . .
C20 C 0.3963(5) 0.3337(2) 0.2492(2) 0.0356(12) Uani 1 1 d . . . . .
H20 H 0.376889 0.295696 0.228535 0.043 Uiso 1 1 calc R U . . .
C21 C 0.3172(4) 0.3687(3) 0.2926(2) 0.0351(11) Uani 1 1 d . . . . .
H21 H 0.24356 0.354558 0.301279 0.042 Uiso 1 1 calc R U . . .
C22 C 0.3432(4) 0.4246(2) 0.3241(2) 0.0269(9) Uani 1 1 d . . . . .
C23 C 0.6497(4) 0.4319(3) 0.2504(2) 0.0332(11) Uani 1 1 d . . . . .
H23A H 0.693835 0.403519 0.217318 0.05 Uiso 1 1 calc R U . . .
H23B H 0.697606 0.421566 0.290422 0.05 Uiso 1 1 calc R U . . .
H23C H 0.633038 0.485907 0.233542 0.05 Uiso 1 1 calc R U . . .
C24 C 0.2562(4) 0.4641(3) 0.3699(2) 0.0337(11) Uani 1 1 d . . . . .
H24A H 0.212284 0.512646 0.346648 0.05 Uiso 1 1 calc R U . . .
H24B H 0.29924 0.472557 0.406969 0.05 Uiso 1 1 calc R U . . .
H24C H 0.200091 0.433146 0.385955 0.05 Uiso 1 1 calc R U . . .
C25 C 0.3156(3) 0.8196(2) 0.3905(2) 0.0190(8) Uani 1 1 d . . . . .
C26 C 0.1884(4) 0.9296(2) 0.3615(2) 0.0233(9) Uani 1 1 d . . . . .
H26 H 0.130126 0.968337 0.33721 0.028 Uiso 1 1 calc R U . . .
C27 C 0.2366(4) 0.9346(2) 0.4188(2) 0.0234(9) Uani 1 1 d . . . . .
C28 C 0.2145(5) 0.9956(2) 0.4597(2) 0.0354(11) Uani 1 1 d . . . . .
H28A H 0.290682 1.005794 0.470074 0.053 Uiso 1 1 calc R U . . .
H28B H 0.174674 0.980019 0.50035 0.053 Uiso 1 1 calc R U . . .
H28C H 0.163706 1.041202 0.435575 0.053 Uiso 1 1 calc R U . . .
C29 C 0.3864(4) 0.8466(2) 0.4957(2) 0.0205(8) Uani 1 1 d . . . . .
C30 C 0.4913(4) 0.8723(2) 0.4955(2) 0.0228(9) Uani 1 1 d . . . . .
C31 C 0.5525(4) 0.8575(2) 0.5546(2) 0.0272(9) Uani 1 1 d . . . . .
H31 H 0.622868 0.875198 0.556785 0.033 Uiso 1 1 calc R U . . .
C32 C 0.5141(4) 0.8179(3) 0.6102(2) 0.0298(10) Uani 1 1 d . . . . .
H32 H 0.558996 0.807604 0.649576 0.036 Uiso 1 1 calc R U . . .
C33 C 0.4105(4) 0.7932(2) 0.6085(2) 0.0255(9) Uani 1 1 d . . . . .
H33 H 0.384445 0.766143 0.646959 0.031 Uiso 1 1 calc R U . . .
C34 C 0.3436(4) 0.8076(2) 0.5509(2) 0.0220(8) Uani 1 1 d . . . . .
C35 C 0.5357(4) 0.9121(3) 0.4347(2) 0.0329(11) Uani 1 1 d . . . . .
H35A H 0.480296 0.917029 0.398585 0.049 Uiso 0.5 1 calc R U P . .
H35B H 0.541384 0.962238 0.442022 0.049 Uiso 0.5 1 calc R U P . .
H35C H 0.614637 0.883175 0.423589 0.049 Uiso 0.5 1 calc R U P . .
H35D H 0.610582 0.924599 0.444212 0.049 Uiso 0.5 1 calc R U P . .
H35E H 0.549494 0.87939 0.400776 0.049 Uiso 0.5 1 calc R U P . .
H35F H 0.476241 0.958453 0.419208 0.049 Uiso 0.5 1 calc R U P . .
C36 C 0.2297(4) 0.7833(2) 0.5485(2) 0.0286(10) Uani 1 1 d . . . . .
H36A H 0.166201 0.826739 0.531189 0.043 Uiso 1 1 calc R U . . .
H36B H 0.2086 0.762671 0.592706 0.043 Uiso 1 1 calc R U . . .
H36C H 0.239614 0.744699 0.519865 0.043 Uiso 1 1 calc R U . . .
C37 C 0.5657(3) 0.6986(2) 0.11037(19) 0.0196(8) Uani 1 1 d . . . . .
C38 C 0.4576(4) 0.7659(2) 0.02588(19) 0.0219(8) Uani 1 1 d . . . . .
H38 H 0.404142 0.806157 0.00009 0.026 Uiso 1 1 calc R U . . .
C39 C 0.5134(4) 0.7003(2) 0.0061(2) 0.0224(9) Uani 1 1 d . . . . .
C40 C 0.5150(5) 0.6730(3) -0.0577(2) 0.0377(12) Uani 1 1 d . . . . .
H40A H 0.4564 0.70882 -0.087224 0.057 Uiso 1 1 calc R U . . .
H40B H 0.494976 0.623727 -0.05104 0.057 Uiso 1 1 calc R U . . .
H40C H 0.59467 0.668251 -0.077188 0.057 Uiso 1 1 calc R U . . .
C41 C 0.6621(4) 0.5860(2) 0.0610(2) 0.0237(9) Uani 1 1 d . . . . .
C42 C 0.7820(4) 0.5841(3) 0.0479(2) 0.0308(10) Uani 1 1 d . . . . .
C43 C 0.8600(4) 0.5136(3) 0.0513(2) 0.0354(11) Uani 1 1 d . . . . .
H43 H 0.942496 0.510448 0.043343 0.042 Uiso 1 1 calc R U . . .
C44 C 0.8205(4) 0.4483(3) 0.0661(2) 0.0349(11) Uani 1 1 d . . . . .
H44 H 0.875168 0.400766 0.067249 0.042 Uiso 1 1 calc R U . . .
C45 C 0.7019(4) 0.4519(2) 0.0792(2) 0.0293(10) Uani 1 1 d . . . . .
H45 H 0.675556 0.406628 0.089841 0.035 Uiso 1 1 calc R U . . .
C46 C 0.6191(4) 0.5211(2) 0.0770(2) 0.0247(9) Uani 1 1 d . . . . .
C47 C 0.8250(4) 0.6554(3) 0.0317(3) 0.0414(13) Uani 1 1 d . . . . .
H47A H 0.911666 0.642829 0.025507 0.062 Uiso 1 1 calc R U . . .
H47B H 0.80505 0.684918 0.067799 0.062 Uiso 1 1 calc R U . . .
H47C H 0.786429 0.684829 -0.00859 0.062 Uiso 1 1 calc R U . . .
C48 C 0.4915(4) 0.5253(2) 0.0957(2) 0.0286(10) Uani 1 1 d . . . . .
H48A H 0.440934 0.54457 0.056826 0.043 Uiso 1 1 calc R U . . .
H48B H 0.468157 0.559097 0.128517 0.043 Uiso 1 1 calc R U . . .
H48C H 0.48188 0.474936 0.114106 0.043 Uiso 1 1 calc R U . . .
C49 C 0.7323(3) 0.6961(2) 0.32040(19) 0.0187(8) Uani 1 1 d . . . . .
C50 C 0.7851(3) 0.5731(2) 0.3202(2) 0.0227(9) Uani 1 1 d . . . . .
H50 H 0.792771 0.525404 0.306609 0.027 Uiso 1 1 calc R U . . .
C51 C 0.8319(4) 0.5846(2) 0.3748(2) 0.0219(9) Uani 1 1 d . . . . .
C52 C 0.9067(4) 0.5321(3) 0.4276(2) 0.0334(11) Uani 1 1 d . . . . .
H52A H 0.925078 0.480942 0.416588 0.05 Uiso 1 1 calc R U . . .
H52B H 0.863136 0.532981 0.469231 0.05 Uiso 1 1 calc R U . . .
H52C H 0.981072 0.547798 0.43178 0.05 Uiso 1 1 calc R U . . .
C53 C 0.8433(4) 0.6997(2) 0.42103(19) 0.0213(8) Uani 1 1 d . . . . .
C54 C 0.9515(4) 0.7201(3) 0.4072(2) 0.0314(10) Uani 1 1 d . . . . .
C55 C 0.9944(4) 0.7549(3) 0.4528(3) 0.0423(13) Uani 1 1 d . . . . .
H55 H 1.066021 0.77142 0.4439 0.051 Uiso 1 1 calc R U . . .
C56 C 0.9347(4) 0.7660(3) 0.5107(3) 0.0415(13) Uani 1 1 d . . . . .
H56 H 0.965916 0.789627 0.541472 0.05 Uiso 1 1 calc R U . . .
C57 C 0.8300(4) 0.7431(3) 0.5245(2) 0.0339(11) Uani 1 1 d . . . . .
H57 H 0.791369 0.749162 0.565353 0.041 Uiso 1 1 calc R U . . .
C58 C 0.7807(4) 0.7111(2) 0.4790(2) 0.0262(9) Uani 1 1 d . . . . .
C59 C 1.0204(4) 0.7041(3) 0.3458(2) 0.0407(13) Uani 1 1 d . . . . .
H59A H 1.018622 0.653724 0.337372 0.061 Uiso 1 1 calc R U . . .
H59B H 1.103231 0.70676 0.351212 0.061 Uiso 1 1 calc R U . . .
H59C H 0.984358 0.741575 0.308725 0.061 Uiso 1 1 calc R U . . .
C60 C 0.6662(4) 0.6871(3) 0.4921(2) 0.0294(10) Uani 1 1 d . . . . .
H60A H 0.607031 0.715577 0.459045 0.044 Uiso 1 1 calc R U . . .
H60B H 0.63689 0.696862 0.535745 0.044 Uiso 1 1 calc R U . . .
H60C H 0.679641 0.633227 0.489914 0.044 Uiso 1 1 calc R U . . .
C61 C 0.5012(3) 0.9270(2) 0.19675(18) 0.0161(7) Uani 1 1 d . . . . .
C62 C 0.5737(4) 0.9782(2) 0.2710(2) 0.0205(8) Uani 1 1 d . . . . .
H62 H 0.616314 0.982951 0.308039 0.025 Uiso 1 1 calc R U . . .
C63 C 0.5079(4) 1.0362(2) 0.2303(2) 0.0205(8) Uani 1 1 d . . . . .
C64 C 0.4859(4) 1.1191(2) 0.2267(2) 0.0292(10) Uani 1 1 d . . . . .
H64A H 0.506445 1.141178 0.182776 0.044 Uiso 1 1 calc R U . . .
H64B H 0.535109 1.130937 0.259335 0.044 Uiso 1 1 calc R U . . .
H64C H 0.401467 1.139826 0.235432 0.044 Uiso 1 1 calc R U . . .
C65 C 0.3803(3) 1.0462(2) 0.13326(19) 0.0169(8) Uani 1 1 d . . . . .
C66 C 0.2591(3) 1.0678(2) 0.1495(2) 0.0203(8) Uani 1 1 d . . . . .
C67 C 0.1830(4) 1.1158(2) 0.1027(2) 0.0266(9) Uani 1 1 d . . . . .
H67 H 0.101052 1.132718 0.112926 0.032 Uiso 1 1 calc R U . . .
C68 C 0.2248(4) 1.1395(2) 0.0414(2) 0.0268(10) Uani 1 1 d . . . . .
H68 H 0.171223 1.171725 0.009542 0.032 Uiso 1 1 calc R U . . .
C69 C 0.3450(4) 1.1164(2) 0.0261(2) 0.0248(9) Uani 1 1 d . . . . .
H69 H 0.372665 1.132095 -0.016476 0.03 Uiso 1 1 calc R U . . .
C70 C 0.4247(3) 1.0706(2) 0.0723(2) 0.0180(8) Uani 1 1 d . . . . .
C71 C 0.2136(4) 1.0366(2) 0.2145(2) 0.0269(9) Uani 1 1 d . . . . .
H71A H 0.129042 1.060731 0.218958 0.04 Uiso 1 1 calc R U . . .
H71B H 0.258983 1.046609 0.249971 0.04 Uiso 1 1 calc R U . . .
H71C H 0.223258 0.98217 0.216999 0.04 Uiso 1 1 calc R U . . .
C72 C 0.5558(3) 1.0473(2) 0.0571(2) 0.0249(9) Uani 1 1 d . . . . .
H72A H 0.568277 1.059378 0.009862 0.037 Uiso 1 1 calc R U . . .
H72B H 0.584517 0.992946 0.070889 0.037 Uiso 1 1 calc R U . . .
H72C H 0.599822 1.074304 0.080693 0.037 Uiso 1 1 calc R U . . .
N1 N 0.2564(3) 0.70027(18) 0.17603(15) 0.0173(7) Uani 1 1 d . . . . .
N2 N 0.1296(3) 0.79824(18) 0.12653(15) 0.0177(7) Uani 1 1 d . . . . .
N3 N 0.4728(3) 0.60340(17) 0.38107(16) 0.0180(7) Uani 1 1 d . . . . .
N4 N 0.4838(3) 0.49763(17) 0.34440(16) 0.0183(7) Uani 1 1 d . . . . .
N5 N 0.2370(3) 0.85901(18) 0.34341(16) 0.0183(7) Uani 1 1 d . . . . .
N6 N 0.3157(3) 0.86531(18) 0.43661(16) 0.0197(7) Uani 1 1 d . . . . .
N7 N 0.4907(3) 0.76515(17) 0.08968(15) 0.0177(7) Uani 1 1 d . . . . .
N8 N 0.5805(3) 0.65828(19) 0.05926(17) 0.0218(7) Uani 1 1 d . . . . .
N9 N 0.7236(3) 0.64134(18) 0.28656(16) 0.0208(7) Uani 1 1 d . . . . .
N10 N 0.7990(3) 0.66195(18) 0.37518(16) 0.0196(7) Uani 1 1 d . . . . .
N11 N 0.5702(3) 0.91079(17) 0.25113(15) 0.0169(7) Uani 1 1 d . . . . .
N12 N 0.4626(3) 1.00337(17) 0.18382(15) 0.0166(6) Uani 1 1 d . . . . .
B1 B 0.7911(4) 0.2064(3) 0.1598(2) 0.0220(10) Uani 1 1 d . . . . .
F1 F 0.7328(3) 0.2133(2) 0.22024(17) 0.0743(12) Uani 1 1 d . . . . .
F2 F 0.8979(2) 0.15782(18) 0.17040(17) 0.0534(9) Uani 1 1 d . . . . .
F3 F 0.7211(3) 0.18171(18) 0.1188(2) 0.0686(11) Uani 1 1 d . . . . .
F4 F 0.7990(4) 0.27818(18) 0.13316(16) 0.0775(12) Uani 1 1 d . . . . .
Ag1 Ag 0.45281(2) 0.75709(2) 0.25826(2) 0.01706(6) Uani 1 1 d . . . . .
Au1 Au 0.20776(2) 0.81789(2) 0.26110(2) 0.01519(3) Uani 1 1 d . . . . .
Au2 Au 0.35171(2) 0.63264(2) 0.25259(2) 0.01668(3) Uani 1 1 d . . . . .
Au3 Au 0.40093(2) 0.71365(2) 0.38896(2) 0.01588(3) Uani 1 1 d . . . . .
Au4 Au 0.48327(2) 0.85050(2) 0.14295(2) 0.01488(3) Uani 1 1 d . . . . .
Au5 Au 0.64282(2) 0.66653(2) 0.19741(2) 0.01806(3) Uani 1 1 d . . . . .
Au6 Au 0.65439(2) 0.80370(2) 0.29046(2) 0.01621(3) Uani 1 1 d . . . . .
Cl1 Cl 0.8865(2) -0.08675(15) 0.32083(18) 0.0470(7) Uani 0.658(4) 1 d D . P A 1
C73 C 0.8581(7) 0.0057(5) 0.2781(4) 0.0294(18) Uani 0.658(4) 1 d D . P A 1
H73A H 0.932216 0.014719 0.256243 0.035 Uiso 0.658(4) 1 calc R U P A 1
H73B H 0.797717 0.011396 0.243672 0.035 Uiso 0.658(4) 1 calc R U P A 1
C74 C 0.8135(8) 0.0642(5) 0.3229(4) 0.0331(19) Uani 0.658(4) 1 d D . P A 1
H74A H 0.746402 0.051009 0.349585 0.04 Uiso 0.658(4) 1 calc R U P A 1
H74B H 0.783528 0.113952 0.296039 0.04 Uiso 0.658(4) 1 calc R U P A 1
Cl2 Cl 0.9282(3) 0.0697(2) 0.37569(17) 0.0530(9) Uani 0.658(4) 1 d D . P A 1
Cl1B Cl 0.8653(6) -0.0866(3) 0.3633(4) 0.076(2) Uani 0.342(4) 1 d . . P A 2
C73B C 0.8807(18) -0.0371(13) 0.2918(11) 0.061(5) Uani 0.342(4) 1 d . . P A 2
H73C H 0.965843 -0.048414 0.279084 0.073 Uiso 0.342(4) 1 calc R U P A 2
H73D H 0.835307 -0.052131 0.25851 0.073 Uiso 0.342(4) 1 calc R U P A 2
C74B C 0.838(2) 0.0456(13) 0.2924(13) 0.062(7) Uani 0.342(4) 1 d . . P A 2
H74C H 0.755059 0.055974 0.309103 0.074 Uiso 0.342(4) 1 calc R U P A 2
H74D H 0.836708 0.072023 0.246845 0.074 Uiso 0.342(4) 1 calc R U P A 2
Cl2B Cl 0.9268(5) 0.0827(3) 0.3411(4) 0.0490(15) Uani 0.342(4) 1 d . . P A 2
Cl3 Cl 0.1694(9) 0.1978(6) 0.3101(4) 0.064(2) Uani 0.658(4) 1 d . . P A 1
C75 C 0.0717(9) 0.2400(6) 0.2490(4) 0.046(2) Uani 0.658(4) 1 d . . P A 1
H75A H 0.106187 0.277013 0.219559 0.055 Uiso 0.658(4) 1 calc R U P A 1
H75B H 0.059862 0.201586 0.223065 0.055 Uiso 0.658(4) 1 calc R U P A 1
C76 C -0.0454(13) 0.2788(7) 0.2730(7) 0.049(3) Uani 0.658(4) 1 d . . P A 1
H76A H -0.083676 0.240627 0.298027 0.059 Uiso 0.658(4) 1 calc R U P A 1
H76B H -0.096722 0.303671 0.234697 0.059 Uiso 0.658(4) 1 calc R U P A 1
Cl4 Cl -0.0395(8) 0.3481(5) 0.3240(3) 0.0420(11) Uani 0.658(4) 1 d . . P A 1
Cl3B Cl 0.1741(16) 0.1891(11) 0.3170(5) 0.039(2) Uani 0.342(4) 1 d . . P A 2
C75B C 0.0257(18) 0.2255(11) 0.2803(11) 0.055(5) Uani 0.342(4) 1 d . . P A 2
H75C H 0.02621 0.201777 0.240429 0.066 Uiso 0.342(4) 1 calc R U P A 2
H75D H -0.030694 0.205489 0.311299 0.066 Uiso 0.342(4) 1 calc R U P A 2
C76B C -0.027(4) 0.3052(15) 0.262(2) 0.097(13) Uani 0.342(4) 1 d . . P A 2
H76C H -0.109953 0.31104 0.247197 0.116 Uiso 0.342(4) 1 calc R U P A 2
H76D H 0.017432 0.324157 0.223202 0.116 Uiso 0.342(4) 1 calc R U P A 2
Cl4B Cl -0.0290(18) 0.3606(11) 0.3202(9) 0.072(5) Uani 0.342(4) 1 d . . P A 2
Cl5 Cl 0.1524(11) 0.3924(5) 0.1258(5) 0.0622(13) Uani 0.658(4) 1 d . . P A 1
C77 C 0.1532(10) 0.4847(8) 0.1482(7) 0.054(3) Uani 0.658(4) 1 d . . P A 1
H77A H 0.229637 0.483094 0.169261 0.065 Uiso 0.658(4) 1 calc R U P A 1
H77B H 0.141413 0.523955 0.109012 0.065 Uiso 0.658(4) 1 calc R U P A 1
C78 C 0.0489(8) 0.5009(5) 0.1965(5) 0.054(2) Uani 0.658(4) 1 d . . P A 1
H78A H 0.062407 0.462575 0.236381 0.065 Uiso 0.658(4) 1 calc R U P A 1
H78B H -0.026899 0.500147 0.175964 0.065 Uiso 0.658(4) 1 calc R U P A 1
Cl6 Cl 0.0436(3) 0.59091(14) 0.21636(15) 0.0680(10) Uani 0.658(4) 1 d . . P A 1
Cl5B Cl 0.143(2) 0.4083(12) 0.1347(11) 0.0622(13) Uani 0.342(4) 1 d D . P A 2
C77B C 0.1978(15) 0.4834(14) 0.1550(13) 0.052(6) Uani 0.342(4) 1 d D . P A 2
H77C H 0.280014 0.46325 0.172017 0.063 Uiso 0.342(4) 1 calc R U P A 2
H77D H 0.201582 0.519424 0.114607 0.063 Uiso 0.342(4) 1 calc R U P A 2
C78B C 0.1252(11) 0.5242(8) 0.2040(8) 0.045(4) Uani 0.342(4) 1 d D . P A 2
H78C H 0.16828 0.560064 0.216996 0.054 Uiso 0.342(4) 1 calc R U P A 2
H78D H 0.118598 0.487467 0.243488 0.054 Uiso 0.342(4) 1 calc R U P A 2
Cl6B Cl -0.0227(4) 0.5755(3) 0.1785(2) 0.0569(16) Uani 0.342(4) 1 d D . P A 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.345(5) . ?
C1 N2 1.367(5) . ?
C1 Au1 1.989(4) . ?
C2 C3 1.352(5) . ?
C2 N1 1.389(5) . ?
C2 H2 0.95 . ?
C3 N2 1.384(5) . ?
C3 C4 1.485(5) . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 C6 1.385(5) . ?
C5 C10 1.386(5) . ?
C5 N2 1.442(5) . ?
C6 C7 1.392(6) . ?
C6 C11 1.502(6) . ?
C7 C8 1.379(6) . ?
C7 H7 0.95 . ?
C8 C9 1.388(6) . ?
C8 H8 0.95 . ?
C9 C10 1.392(5) . ?
C9 H9 0.95 . ?
C10 C12 1.502(6) . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C12 H12D 0.98 . ?
C12 H12E 0.98 . ?
C12 H12F 0.98 . ?
C13 N3 1.340(5) . ?
C13 N4 1.364(5) . ?
C13 Au2 1.982(4) . ?
C14 C15 1.352(5) . ?
C14 N3 1.385(5) . ?
C14 H14 0.95 . ?
C15 N4 1.398(5) . ?
C15 C16 1.480(5) . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 C18 1.394(6) . ?
C17 C22 1.407(6) . ?
C17 N4 1.439(5) . ?
C18 C19 1.391(6) . ?
C18 C23 1.499(6) . ?
C19 C20 1.387(7) . ?
C19 H19 0.95 . ?
C20 C21 1.377(7) . ?
C20 H20 0.95 . ?
C21 C22 1.397(6) . ?
C21 H21 0.95 . ?
C22 C24 1.494(6) . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 N5 1.353(5) . ?
C25 N6 1.368(5) . ?
C25 Au3 1.979(4) . ?
C26 C27 1.350(6) . ?
C26 N5 1.396(5) . ?
C26 H26 0.95 . ?
C27 N6 1.391(5) . ?
C27 C28 1.481(6) . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 C34 1.393(6) . ?
C29 C30 1.402(5) . ?
C29 N6 1.443(5) . ?
C30 C31 1.389(6) . ?
C30 C35 1.492(6) . ?
C31 C32 1.382(6) . ?
C31 H31 0.95 . ?
C32 C33 1.381(6) . ?
C32 H32 0.95 . ?
C33 C34 1.398(6) . ?
C33 H33 0.95 . ?
C34 C36 1.491(5) . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C35 H35D 0.98 . ?
C35 H35E 0.98 . ?
C35 H35F 0.98 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 N7 1.343(5) . ?
C37 N8 1.368(5) . ?
C37 Au5 1.978(4) . ?
C38 C39 1.348(6) . ?
C38 N7 1.382(5) . ?
C38 H38 0.95 . ?
C39 N8 1.385(5) . ?
C39 C40 1.482(6) . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 C42 1.394(6) . ?
C41 C46 1.395(6) . ?
C41 N8 1.436(5) . ?
C42 C43 1.391(6) . ?
C42 C47 1.503(6) . ?
C43 C44 1.379(7) . ?
C43 H43 0.95 . ?
C44 C45 1.373(6) . ?
C44 H44 0.95 . ?
C45 C46 1.399(6) . ?
C45 H45 0.95 . ?
C46 C48 1.496(6) . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
C49 N9 1.341(5) . ?
C49 N10 1.372(5) . ?
C49 Au6 1.991(4) . ?
C50 C51 1.335(6) . ?
C50 N9 1.386(5) . ?
C50 H50 0.95 . ?
C51 N10 1.391(5) . ?
C51 C52 1.491(5) . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
C53 C58 1.394(6) . ?
C53 C54 1.395(6) . ?
C53 N10 1.434(5) . ?
C54 C55 1.386(7) . ?
C54 C59 1.503(7) . ?
C55 C56 1.377(7) . ?
C55 H55 0.95 . ?
C56 C57 1.379(6) . ?
C56 H56 0.95 . ?
C57 C58 1.387(6) . ?
C57 H57 0.95 . ?
C58 C60 1.494(6) . ?
C59 H59A 0.98 . ?
C59 H59B 0.98 . ?
C59 H59C 0.98 . ?
C60 H60A 0.98 . ?
C60 H60B 0.98 . ?
C60 H60C 0.98 . ?
C61 N11 1.354(5) . ?
C61 N12 1.364(5) . ?
C61 Au4 1.981(4) . ?
C62 C63 1.347(5) . ?
C62 N11 1.382(5) . ?
C62 H62 0.95 . ?
C63 N12 1.391(5) . ?
C63 C64 1.483(5) . ?
C64 H64A 0.98 . ?
C64 H64B 0.98 . ?
C64 H64C 0.98 . ?
C65 C70 1.391(5) . ?
C65 C66 1.404(5) . ?
C65 N12 1.442(5) . ?
C66 C67 1.386(6) . ?
C66 C71 1.505(6) . ?
C67 C68 1.383(6) . ?
C67 H67 0.95 . ?
C68 C69 1.392(6) . ?
C68 H68 0.95 . ?
C69 C70 1.386(5) . ?
C69 H69 0.95 . ?
C70 C72 1.507(5) . ?
C71 H71A 0.98 . ?
C71 H71B 0.98 . ?
C71 H71C 0.98 . ?
C72 H72A 0.98 . ?
C72 H72B 0.98 . ?
C72 H72C 0.98 . ?
N1 Au2 2.033(3) . ?
N3 Au3 2.041(3) . ?
N5 Au1 2.037(3) . ?
N7 Au4 2.044(3) . ?
N9 Au5 2.032(3) . ?
N11 Au6 2.043(3) . ?
B1 F2 1.345(5) . ?
B1 F4 1.379(5) . ?
B1 F3 1.387(6) . ?
B1 F1 1.406(6) . ?
Ag1 Au3 2.7798(4) . ?
Ag1 Au4 2.7803(4) . ?
Ag1 Au1 2.7871(4) . ?
Ag1 Au6 2.8010(4) . ?
Ag1 Au5 2.8113(4) . ?
Ag1 Au2 2.8365(4) . ?
Cl1 C73 1.761(9) . ?
C73 C74 1.517(10) . ?
C73 H73A 0.99 . ?
C73 H73B 0.99 . ?
C74 Cl2 1.777(9) . ?
C74 H74A 0.99 . ?
C74 H74B 0.99 . ?
Cl1B C73B 1.64(2) . ?
C73B C74B 1.49(3) . ?
C73B H73C 0.99 . ?
C73B H73D 0.99 . ?
C74B Cl2B 1.78(2) . ?
C74B H74C 0.99 . ?
C74B H74D 0.99 . ?
Cl3 C75 1.689(13) . ?
C75 C76 1.480(17) . ?
C75 H75A 0.99 . ?
C75 H75B 0.99 . ?
C76 Cl4 1.794(14) . ?
C76 H76A 0.99 . ?
C76 H76B 0.99 . ?
Cl3B C75B 1.83(2) . ?
C75B C76B 1.45(3) . ?
C75B H75C 0.99 . ?
C75B H75D 0.99 . ?
C76B Cl4B 1.70(4) . ?
C76B H76C 0.99 . ?
C76B H76D 0.99 . ?
Cl5 C77 1.839(13) . ?
C77 C78 1.538(15) . ?
C77 H77A 0.99 . ?
C77 H77B 0.99 . ?
C78 Cl6 1.763(10) . ?
C78 H78A 0.99 . ?
C78 H78B 0.99 . ?
Cl5B C77B 1.771(19) . ?
C77B C78B 1.474(18) . ?
C77B H77C 0.99 . ?
C77B H77D 0.99 . ?
C78B Cl6B 1.798(12) . ?
C78B H78C 0.99 . ?
C78B H78D 0.99 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 106.9(3) . . ?
N1 C1 Au1 122.9(3) . . ?
N2 C1 Au1 130.0(3) . . ?
C3 C2 N1 109.1(3) . . ?
C3 C2 H2 125.4 . . ?
N1 C2 H2 125.4 . . ?
C2 C3 N2 105.5(3) . . ?
C2 C3 C4 131.0(4) . . ?
N2 C3 C4 123.5(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C10 123.6(4) . . ?
C6 C5 N2 117.8(3) . . ?
C10 C5 N2 118.5(3) . . ?
C5 C6 C7 117.0(4) . . ?
C5 C6 C11 122.6(4) . . ?
C7 C6 C11 120.4(4) . . ?
C8 C7 C6 121.4(4) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C9 119.6(4) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C8 C9 C10 121.0(4) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C5 C10 C9 117.2(4) . . ?
C5 C10 C12 121.2(4) . . ?
C9 C10 C12 121.6(4) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H12D C12 H12E 109.5 . . ?
H12D C12 H12F 109.5 . . ?
H12E C12 H12F 109.5 . . ?
N3 C13 N4 107.5(3) . . ?
N3 C13 Au2 124.8(3) . . ?
N4 C13 Au2 127.7(3) . . ?
C15 C14 N3 109.6(3) . . ?
C15 C14 H14 125.2 . . ?
N3 C14 H14 125.2 . . ?
C14 C15 N4 105.1(3) . . ?
C14 C15 C16 131.7(4) . . ?
N4 C15 C16 123.2(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 122.8(4) . . ?
C18 C17 N4 119.9(4) . . ?
C22 C17 N4 117.2(4) . . ?
C19 C18 C17 117.9(4) . . ?
C19 C18 C23 121.5(4) . . ?
C17 C18 C23 120.6(4) . . ?
C20 C19 C18 120.6(4) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21 C20 C19 120.6(4) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 121.2(5) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C17 116.9(4) . . ?
C21 C22 C24 121.4(4) . . ?
C17 C22 C24 121.6(4) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C25 N6 107.1(3) . . ?
N5 C25 Au3 122.6(3) . . ?
N6 C25 Au3 130.2(3) . . ?
C27 C26 N5 109.8(4) . . ?
C27 C26 H26 125.1 . . ?
N5 C26 H26 125.1 . . ?
C26 C27 N6 105.2(3) . . ?
C26 C27 C28 131.7(4) . . ?
N6 C27 C28 123.0(4) . . ?
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 . . ?
C34 C29 C30 123.4(4) . . ?
C34 C29 N6 118.3(3) . . ?
C30 C29 N6 118.2(4) . . ?
C31 C30 C29 116.4(4) . . ?
C31 C30 C35 122.0(4) . . ?
C29 C30 C35 121.6(4) . . ?
C32 C31 C30 122.0(4) . . ?
C32 C31 H31 119 . . ?
C30 C31 H31 119 . . ?
C33 C32 C31 120.0(4) . . ?
C33 C32 H32 120 . . ?
C31 C32 H32 120 . . ?
C32 C33 C34 120.8(4) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C29 C34 C33 117.4(4) . . ?
C29 C34 C36 120.9(4) . . ?
C33 C34 C36 121.7(4) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
H35D C35 H35E 109.5 . . ?
H35D C35 H35F 109.5 . . ?
H35E C35 H35F 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N7 C37 N8 106.9(3) . . ?
N7 C37 Au5 126.4(3) . . ?
N8 C37 Au5 126.7(3) . . ?
C39 C38 N7 109.1(4) . . ?
C39 C38 H38 125.5 . . ?
N7 C38 H38 125.5 . . ?
C38 C39 N8 105.8(3) . . ?
C38 C39 C40 131.7(4) . . ?
N8 C39 C40 122.4(4) . . ?
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 . . ?
C42 C41 C46 122.8(4) . . ?
C42 C41 N8 118.1(4) . . ?
C46 C41 N8 119.1(4) . . ?
C43 C42 C41 117.2(4) . . ?
C43 C42 C47 121.6(4) . . ?
C41 C42 C47 121.2(4) . . ?
C44 C43 C42 121.6(4) . . ?
C44 C43 H43 119.2 . . ?
C42 C43 H43 119.2 . . ?
C45 C44 C43 119.9(4) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 121.3(4) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
C41 C46 C45 117.2(4) . . ?
C41 C46 C48 121.3(4) . . ?
C45 C46 C48 121.4(4) . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N9 C49 N10 106.8(3) . . ?
N9 C49 Au6 122.1(3) . . ?
N10 C49 Au6 131.1(3) . . ?
C51 C50 N9 109.5(4) . . ?
C51 C50 H50 125.3 . . ?
N9 C50 H50 125.3 . . ?
C50 C51 N10 105.9(3) . . ?
C50 C51 C52 131.9(4) . . ?
N10 C51 C52 122.1(4) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C58 C53 C54 122.4(4) . . ?
C58 C53 N10 119.2(4) . . ?
C54 C53 N10 118.2(4) . . ?
C55 C54 C53 117.5(4) . . ?
C55 C54 C59 120.8(4) . . ?
C53 C54 C59 121.7(4) . . ?
C56 C55 C54 121.0(4) . . ?
C56 C55 H55 119.5 . . ?
C54 C55 H55 119.5 . . ?
C55 C56 C57 120.6(5) . . ?
C55 C56 H56 119.7 . . ?
C57 C56 H56 119.7 . . ?
C56 C57 C58 120.5(5) . . ?
C56 C57 H57 119.8 . . ?
C58 C57 H57 119.8 . . ?
C57 C58 C53 117.9(4) . . ?
C57 C58 C60 121.6(4) . . ?
C53 C58 C60 120.4(4) . . ?
C54 C59 H59A 109.5 . . ?
C54 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C54 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N11 C61 N12 107.2(3) . . ?
N11 C61 Au4 123.4(3) . . ?
N12 C61 Au4 128.9(3) . . ?
C63 C62 N11 110.1(3) . . ?
C63 C62 H62 124.9 . . ?
N11 C62 H62 124.9 . . ?
C62 C63 N12 105.2(3) . . ?
C62 C63 C64 132.8(4) . . ?
N12 C63 C64 121.9(4) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C70 C65 C66 122.3(3) . . ?
C70 C65 N12 119.1(3) . . ?
C66 C65 N12 118.3(3) . . ?
C67 C66 C65 117.8(4) . . ?
C67 C66 C71 121.6(4) . . ?
C65 C66 C71 120.6(4) . . ?
C68 C67 C66 120.8(4) . . ?
C68 C67 H67 119.6 . . ?
C66 C67 H67 119.6 . . ?
C67 C68 C69 120.3(4) . . ?
C67 C68 H68 119.9 . . ?
C69 C68 H68 119.9 . . ?
C70 C69 C68 120.6(4) . . ?
C70 C69 H69 119.7 . . ?
C68 C69 H69 119.7 . . ?
C69 C70 C65 118.1(4) . . ?
C69 C70 C72 121.1(4) . . ?
C65 C70 C72 120.8(3) . . ?
C66 C71 H71A 109.5 . . ?
C66 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C66 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C1 N1 C2 108.3(3) . . ?
C1 N1 Au2 120.2(3) . . ?
C2 N1 Au2 131.2(3) . . ?
C1 N2 C3 110.1(3) . . ?
C1 N2 C5 124.1(3) . . ?
C3 N2 C5 125.3(3) . . ?
C13 N3 C14 108.3(3) . . ?
C13 N3 Au3 119.9(3) . . ?
C14 N3 Au3 130.9(3) . . ?
C13 N4 C15 109.6(3) . . ?
C13 N4 C17 125.5(3) . . ?
C15 N4 C17 124.1(3) . . ?
C25 N5 C26 107.6(3) . . ?
C25 N5 Au1 123.0(3) . . ?
C26 N5 Au1 129.3(3) . . ?
C25 N6 C27 110.2(3) . . ?
C25 N6 C29 126.4(3) . . ?
C27 N6 C29 123.4(3) . . ?
C37 N7 C38 108.6(3) . . ?
C37 N7 Au4 117.5(3) . . ?
C38 N7 Au4 131.5(3) . . ?
C37 N8 C39 109.7(3) . . ?
C37 N8 C41 123.3(3) . . ?
C39 N8 C41 126.9(3) . . ?
C49 N9 C50 108.4(3) . . ?
C49 N9 Au5 120.7(3) . . ?
C50 N9 Au5 130.6(3) . . ?
C49 N10 C51 109.4(3) . . ?
C49 N10 C53 125.9(3) . . ?
C51 N10 C53 124.2(3) . . ?
C61 N11 C62 107.6(3) . . ?
C61 N11 Au6 123.3(3) . . ?
C62 N11 Au6 129.1(3) . . ?
C61 N12 C63 109.9(3) . . ?
C61 N12 C65 127.0(3) . . ?
C63 N12 C65 122.9(3) . . ?
F2 B1 F4 113.3(4) . . ?
F2 B1 F3 111.3(4) . . ?
F4 B1 F3 108.3(4) . . ?
F2 B1 F1 108.8(4) . . ?
F4 B1 F1 105.6(4) . . ?
F3 B1 F1 109.3(4) . . ?
Au3 Ag1 Au4 159.346(13) . . ?
Au3 Ag1 Au1 78.753(9) . . ?
Au4 Ag1 Au1 93.034(10) . . ?
Au3 Ag1 Au6 92.677(10) . . ?
Au4 Ag1 Au6 79.522(10) . . ?
Au1 Ag1 Au6 134.498(13) . . ?
Au3 Ag1 Au5 119.428(11) . . ?
Au4 Ag1 Au5 77.413(11) . . ?
Au1 Ag1 Au5 146.736(13) . . ?
Au6 Ag1 Au5 75.643(11) . . ?
Au3 Ag1 Au2 77.401(9) . . ?
Au4 Ag1 Au2 119.311(12) . . ?
Au1 Ag1 Au2 76.034(10) . . ?
Au6 Ag1 Au2 145.936(12) . . ?
Au5 Ag1 Au2 81.103(11) . . ?
C1 Au1 N5 174.46(14) . . ?
C1 Au1 Ag1 88.18(11) . . ?
N5 Au1 Ag1 87.03(9) . . ?
C13 Au2 N1 175.30(15) . . ?
C13 Au2 Ag1 92.33(12) . . ?
N1 Au2 Ag1 84.61(9) . . ?
C25 Au3 N3 173.34(14) . . ?
C25 Au3 Ag1 87.17(12) . . ?
N3 Au3 Ag1 90.87(9) . . ?
C61 Au4 N7 171.67(14) . . ?
C61 Au4 Ag1 88.40(10) . . ?
N7 Au4 Ag1 90.93(9) . . ?
C37 Au5 N9 175.83(15) . . ?
C37 Au5 Ag1 92.29(12) . . ?
N9 Au5 Ag1 86.15(9) . . ?
C49 Au6 N11 174.16(15) . . ?
C49 Au6 Ag1 88.19(11) . . ?
N11 Au6 Ag1 88.05(9) . . ?
C74 C73 Cl1 112.3(6) . . ?
C74 C73 H73A 109.2 . . ?
Cl1 C73 H73A 109.2 . . ?
C74 C73 H73B 109.2 . . ?
Cl1 C73 H73B 109.2 . . ?
H73A C73 H73B 107.9 . . ?
C73 C74 Cl2 111.5(6) . . ?
C73 C74 H74A 109.3 . . ?
Cl2 C74 H74A 109.3 . . ?
C73 C74 H74B 109.3 . . ?
Cl2 C74 H74B 109.3 . . ?
H74A C74 H74B 108 . . ?
C74B C73B Cl1B 112.4(18) . . ?
C74B C73B H73C 109.1 . . ?
Cl1B C73B H73C 109.1 . . ?
C74B C73B H73D 109.1 . . ?
Cl1B C73B H73D 109.1 . . ?
H73C C73B H73D 107.9 . . ?
C73B C74B Cl2B 113.8(14) . . ?
C73B C74B H74C 108.8 . . ?
Cl2B C74B H74C 108.8 . . ?
C73B C74B H74D 108.8 . . ?
Cl2B C74B H74D 108.8 . . ?
H74C C74B H74D 107.7 . . ?
C76 C75 Cl3 113.0(8) . . ?
C76 C75 H75A 109 . . ?
Cl3 C75 H75A 109 . . ?
C76 C75 H75B 109 . . ?
Cl3 C75 H75B 109 . . ?
H75A C75 H75B 107.8 . . ?
C75 C76 Cl4 114.8(9) . . ?
C75 C76 H76A 108.6 . . ?
Cl4 C76 H76A 108.6 . . ?
C75 C76 H76B 108.6 . . ?
Cl4 C76 H76B 108.6 . . ?
H76A C76 H76B 107.5 . . ?
C76B C75B Cl3B 123.2(19) . . ?
C76B C75B H75C 106.5 . . ?
Cl3B C75B H75C 106.5 . . ?
C76B C75B H75D 106.5 . . ?
Cl3B C75B H75D 106.5 . . ?
H75C C75B H75D 106.5 . . ?
C75B C76B Cl4B 116(3) . . ?
C75B C76B H76C 108.2 . . ?
Cl4B C76B H76C 108.2 . . ?
C75B C76B H76D 108.2 . . ?
Cl4B C76B H76D 108.2 . . ?
H76C C76B H76D 107.4 . . ?
C78 C77 Cl5 105.1(9) . . ?
C78 C77 H77A 110.7 . . ?
Cl5 C77 H77A 110.7 . . ?
C78 C77 H77B 110.7 . . ?
Cl5 C77 H77B 110.7 . . ?
H77A C77 H77B 108.8 . . ?
C77 C78 Cl6 106.2(7) . . ?
C77 C78 H78A 110.5 . . ?
Cl6 C78 H78A 110.5 . . ?
C77 C78 H78B 110.5 . . ?
Cl6 C78 H78B 110.5 . . ?
H78A C78 H78B 108.7 . . ?
C78B C77B Cl5B 113.9(14) . . ?
C78B C77B H77C 108.8 . . ?
Cl5B C77B H77C 108.8 . . ?
C78B C77B H77D 108.8 . . ?
Cl5B C77B H77D 108.8 . . ?
H77C C77B H77D 107.7 . . ?
C77B C78B Cl6B 115.9(12) . . ?
C77B C78B H78C 108.3 . . ?
Cl6B C78B H78C 108.3 . . ?
C77B C78B H78D 108.3 . . ?
Cl6B C78B H78D 108.3 . . ?
H78C C78B H78D 107.4 . . ?

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 0.7(4) . . . . ?
N1 C2 C3 C4 178.8(4) . . . . ?
C10 C5 C6 C7 -3.2(6) . . . . ?
N2 C5 C6 C7 178.0(3) . . . . ?
C10 C5 C6 C11 176.9(4) . . . . ?
N2 C5 C6 C11 -1.9(6) . . . . ?
C5 C6 C7 C8 0.1(6) . . . . ?
C11 C6 C7 C8 179.9(4) . . . . ?
C6 C7 C8 C9 2.3(6) . . . . ?
C7 C8 C9 C10 -1.8(6) . . . . ?
C6 C5 C10 C9 3.8(6) . . . . ?
N2 C5 C10 C9 -177.5(3) . . . . ?
C6 C5 C10 C12 -175.7(4) . . . . ?
N2 C5 C10 C12 3.1(6) . . . . ?
C8 C9 C10 C5 -1.2(6) . . . . ?
C8 C9 C10 C12 178.3(4) . . . . ?
N3 C14 C15 N4 -0.4(4) . . . . ?
N3 C14 C15 C16 178.5(4) . . . . ?
C22 C17 C18 C19 0.0(6) . . . . ?
N4 C17 C18 C19 176.4(3) . . . . ?
C22 C17 C18 C23 178.8(4) . . . . ?
N4 C17 C18 C23 -4.8(6) . . . . ?
C17 C18 C19 C20 -0.2(6) . . . . ?
C23 C18 C19 C20 -179.0(4) . . . . ?
C18 C19 C20 C21 0.4(7) . . . . ?
C19 C20 C21 C22 -0.3(7) . . . . ?
C20 C21 C22 C17 0.1(6) . . . . ?
C20 C21 C22 C24 178.3(4) . . . . ?
C18 C17 C22 C21 0.1(6) . . . . ?
N4 C17 C22 C21 -176.5(4) . . . . ?
C18 C17 C22 C24 -178.2(4) . . . . ?
N4 C17 C22 C24 5.3(6) . . . . ?
N5 C26 C27 N6 -0.6(5) . . . . ?
N5 C26 C27 C28 -178.4(5) . . . . ?
C34 C29 C30 C31 -0.5(6) . . . . ?
N6 C29 C30 C31 175.8(4) . . . . ?
C34 C29 C30 C35 178.3(4) . . . . ?
N6 C29 C30 C35 -5.4(6) . . . . ?
C29 C30 C31 C32 1.7(6) . . . . ?
C35 C30 C31 C32 -177.2(4) . . . . ?
C30 C31 C32 C33 -1.5(7) . . . . ?
C31 C32 C33 C34 0.2(7) . . . . ?
C30 C29 C34 C33 -0.7(6) . . . . ?
N6 C29 C34 C33 -177.0(4) . . . . ?
C30 C29 C34 C36 178.4(4) . . . . ?
N6 C29 C34 C36 2.2(6) . . . . ?
C32 C33 C34 C29 0.8(6) . . . . ?
C32 C33 C34 C36 -178.3(4) . . . . ?
N7 C38 C39 N8 0.8(5) . . . . ?
N7 C38 C39 C40 -176.6(4) . . . . ?
C46 C41 C42 C43 -0.1(7) . . . . ?
N8 C41 C42 C43 178.5(4) . . . . ?
C46 C41 C42 C47 -179.1(4) . . . . ?
N8 C41 C42 C47 -0.5(7) . . . . ?
C41 C42 C43 C44 1.0(7) . . . . ?
C47 C42 C43 C44 -180.0(5) . . . . ?
C42 C43 C44 C45 -1.4(8) . . . . ?
C43 C44 C45 C46 0.8(7) . . . . ?
C42 C41 C46 C45 -0.4(7) . . . . ?
N8 C41 C46 C45 -179.1(4) . . . . ?
C42 C41 C46 C48 175.4(4) . . . . ?
N8 C41 C46 C48 -3.3(6) . . . . ?
C44 C45 C46 C41 0.1(7) . . . . ?
C44 C45 C46 C48 -175.7(4) . . . . ?
N9 C50 C51 N10 -0.1(5) . . . . ?
N9 C50 C51 C52 -179.0(4) . . . . ?
C58 C53 C54 C55 -1.9(7) . . . . ?
N10 C53 C54 C55 -178.5(4) . . . . ?
C58 C53 C54 C59 177.3(4) . . . . ?
N10 C53 C54 C59 0.6(6) . . . . ?
C53 C54 C55 C56 2.7(7) . . . . ?
C59 C54 C55 C56 -176.5(5) . . . . ?
C54 C55 C56 C57 -0.5(8) . . . . ?
C55 C56 C57 C58 -2.5(8) . . . . ?
C56 C57 C58 C53 3.2(7) . . . . ?
C56 C57 C58 C60 -178.8(4) . . . . ?
C54 C53 C58 C57 -1.0(6) . . . . ?
N10 C53 C58 C57 175.6(4) . . . . ?
C54 C53 C58 C60 -179.0(4) . . . . ?
N10 C53 C58 C60 -2.4(6) . . . . ?
N11 C62 C63 N12 -0.1(4) . . . . ?
N11 C62 C63 C64 -176.4(4) . . . . ?
C70 C65 C66 C67 -0.9(6) . . . . ?
N12 C65 C66 C67 173.0(3) . . . . ?
C70 C65 C66 C71 176.4(4) . . . . ?
N12 C65 C66 C71 -9.6(6) . . . . ?
C65 C66 C67 C68 2.2(6) . . . . ?
C71 C66 C67 C68 -175.1(4) . . . . ?
C66 C67 C68 C69 -1.2(7) . . . . ?
C67 C68 C69 C70 -1.2(7) . . . . ?
C68 C69 C70 C65 2.4(6) . . . . ?
C68 C69 C70 C72 -177.9(4) . . . . ?
C66 C65 C70 C69 -1.4(6) . . . . ?
N12 C65 C70 C69 -175.3(3) . . . . ?
C66 C65 C70 C72 179.0(4) . . . . ?
N12 C65 C70 C72 5.1(6) . . . . ?
N2 C1 N1 C2 0.4(4) . . . . ?
Au1 C1 N1 C2 -174.5(3) . . . . ?
N2 C1 N1 Au2 -174.1(2) . . . . ?
Au1 C1 N1 Au2 11.0(4) . . . . ?
C3 C2 N1 C1 -0.7(4) . . . . ?
C3 C2 N1 Au2 173.0(3) . . . . ?
N1 C1 N2 C3 0.0(4) . . . . ?
Au1 C1 N2 C3 174.4(3) . . . . ?
N1 C1 N2 C5 172.3(3) . . . . ?
Au1 C1 N2 C5 -13.3(5) . . . . ?
C2 C3 N2 C1 -0.4(4) . . . . ?
C4 C3 N2 C1 -178.8(4) . . . . ?
C2 C3 N2 C5 -172.6(3) . . . . ?
C4 C3 N2 C5 9.1(6) . . . . ?
C6 C5 N2 C1 -86.6(5) . . . . ?
C10 C5 N2 C1 94.6(5) . . . . ?
C6 C5 N2 C3 84.5(5) . . . . ?
C10 C5 N2 C3 -94.3(5) . . . . ?
N4 C13 N3 C14 0.7(4) . . . . ?
Au2 C13 N3 C14 -177.2(3) . . . . ?
N4 C13 N3 Au3 -169.1(2) . . . . ?
Au2 C13 N3 Au3 13.1(5) . . . . ?
C15 C14 N3 C13 -0.2(5) . . . . ?
C15 C14 N3 Au3 168.0(3) . . . . ?
N3 C13 N4 C15 -0.9(4) . . . . ?
Au2 C13 N4 C15 176.9(3) . . . . ?
N3 C13 N4 C17 169.3(4) . . . . ?
Au2 C13 N4 C17 -13.0(6) . . . . ?
C14 C15 N4 C13 0.8(4) . . . . ?
C16 C15 N4 C13 -178.3(4) . . . . ?
C14 C15 N4 C17 -169.6(4) . . . . ?
C16 C15 N4 C17 11.4(6) . . . . ?
C18 C17 N4 C13 105.0(5) . . . . ?
C22 C17 N4 C13 -78.4(5) . . . . ?
C18 C17 N4 C15 -86.2(5) . . . . ?
C22 C17 N4 C15 90.4(5) . . . . ?
N6 C25 N5 C26 -0.3(4) . . . . ?
Au3 C25 N5 C26 176.5(3) . . . . ?
N6 C25 N5 Au1 177.5(2) . . . . ?
Au3 C25 N5 Au1 -5.7(4) . . . . ?
C27 C26 N5 C25 0.6(5) . . . . ?
C27 C26 N5 Au1 -177.1(3) . . . . ?
N5 C25 N6 C27 0.0(4) . . . . ?
Au3 C25 N6 C27 -176.5(3) . . . . ?
N5 C25 N6 C29 -179.9(3) . . . . ?
Au3 C25 N6 C29 3.6(6) . . . . ?
C26 C27 N6 C25 0.4(5) . . . . ?
C28 C27 N6 C25 178.5(4) . . . . ?
C26 C27 N6 C29 -179.7(4) . . . . ?
C28 C27 N6 C29 -1.7(6) . . . . ?
C34 C29 N6 C25 -84.3(5) . . . . ?
C30 C29 N6 C25 99.2(5) . . . . ?
C34 C29 N6 C27 95.8(5) . . . . ?
C30 C29 N6 C27 -80.6(5) . . . . ?
N8 C37 N7 C38 0.8(4) . . . . ?
Au5 C37 N7 C38 179.3(3) . . . . ?
N8 C37 N7 Au4 -163.5(2) . . . . ?
Au5 C37 N7 Au4 15.0(4) . . . . ?
C39 C38 N7 C37 -1.0(5) . . . . ?
C39 C38 N7 Au4 160.3(3) . . . . ?
N7 C37 N8 C39 -0.3(4) . . . . ?
Au5 C37 N8 C39 -178.8(3) . . . . ?
N7 C37 N8 C41 175.1(3) . . . . ?
Au5 C37 N8 C41 -3.4(6) . . . . ?
C38 C39 N8 C37 -0.4(5) . . . . ?
C40 C39 N8 C37 177.3(4) . . . . ?
C38 C39 N8 C41 -175.5(4) . . . . ?
C40 C39 N8 C41 2.2(7) . . . . ?
C42 C41 N8 C37 -81.6(5) . . . . ?
C46 C41 N8 C37 97.1(5) . . . . ?
C42 C41 N8 C39 92.9(5) . . . . ?
C46 C41 N8 C39 -88.4(5) . . . . ?
N10 C49 N9 C50 -0.1(4) . . . . ?
Au6 C49 N9 C50 -179.0(3) . . . . ?
N10 C49 N9 Au5 -175.2(2) . . . . ?
Au6 C49 N9 Au5 6.0(4) . . . . ?
C51 C50 N9 C49 0.1(5) . . . . ?
C51 C50 N9 Au5 174.5(3) . . . . ?
N9 C49 N10 C51 0.1(4) . . . . ?
Au6 C49 N10 C51 178.8(3) . . . . ?
N9 C49 N10 C53 171.6(3) . . . . ?
Au6 C49 N10 C53 -9.6(6) . . . . ?
C50 C51 N10 C49 0.0(4) . . . . ?
C52 C51 N10 C49 179.1(4) . . . . ?
C50 C51 N10 C53 -171.8(4) . . . . ?
C52 C51 N10 C53 7.3(6) . . . . ?
C58 C53 N10 C49 97.9(5) . . . . ?
C54 C53 N10 C49 -85.3(5) . . . . ?
C58 C53 N10 C51 -91.7(5) . . . . ?
C54 C53 N10 C51 85.1(5) . . . . ?
N12 C61 N11 C62 -0.3(4) . . . . ?
Au4 C61 N11 C62 172.5(3) . . . . ?
N12 C61 N11 Au6 -178.4(2) . . . . ?
Au4 C61 N11 Au6 -5.6(4) . . . . ?
C63 C62 N11 C61 0.2(4) . . . . ?
C63 C62 N11 Au6 178.2(3) . . . . ?
N11 C61 N12 C63 0.2(4) . . . . ?
Au4 C61 N12 C63 -172.0(3) . . . . ?
N11 C61 N12 C65 -175.5(3) . . . . ?
Au4 C61 N12 C65 12.3(6) . . . . ?
C62 C63 N12 C61 -0.1(4) . . . . ?
C64 C63 N12 C61 176.8(4) . . . . ?
C62 C63 N12 C65 175.9(3) . . . . ?
C64 C63 N12 C65 -7.3(6) . . . . ?
C70 C65 N12 C61 -91.4(5) . . . . ?
C66 C65 N12 C61 94.5(5) . . . . ?
C70 C65 N12 C63 93.4(5) . . . . ?
C66 C65 N12 C63 -80.8(5) . . . . ?
Cl1 C73 C74 Cl2 70.3(7) . . . . ?
Cl1B C73B C74B Cl2B 68(2) . . . . ?
Cl3 C75 C76 Cl4 56.3(12) . . . . ?
Cl3B C75B C76B Cl4B -52(4) . . . . ?
Cl5 C77 C78 Cl6 -177.7(7) . . . . ?
Cl5B C77B C78B Cl6B -66(2) . . . . ?

