# 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_ph154
_database_code_depnum_ccdc_archive 'CCDC 1923124'
loop_
_audit_author_name
_audit_author_address
'Klaus Wurst'
;General, Inorganic and Theoretical Chemistry University of Innsbruck
Austria
;
_audit_update_record             
;
2020-01-22 deposited with the CCDC.	2020-03-05 downloaded from the CCDC.
;

_vrf_PLAT201_ph154               
;
PROBLEM:  isotropical refinement of carnon atoms       
RESPONSE: positional disorder of side chains
          see: _refine_special_details
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H25 Au Br N3 O2'
_chemical_formula_weight         628.32

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   10.039(2)
_cell_length_b                   21.238(5)
_cell_length_c                   21.261(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.419(6)
_cell_angle_gamma                90
_cell_volume                     4443.3(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    183(2)
_cell_measurement_reflns_used    9980
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      25.3

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_F_000             2416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    8.441
_shelx_estimated_absorpt_T_min   0.364
_shelx_estimated_absorpt_T_max   0.590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.310
_exptl_absorpt_correction_T_max  0.619
_exptl_absorpt_process_details   'Bruker SADABS-2014/5)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      183(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec Microfocus'
_diffrn_radiation_monochromator  'multi layered optics'
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4
_diffrn_reflns_number            74130
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.152
_diffrn_reflns_theta_max         25.452
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8206
_reflns_number_gt                7049
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Apex II'
_computing_cell_refinement       'Bruker SAINT-V 8.34A'
_computing_data_reduction        'Bruker SAINT-V 8.34A'
_computing_structure_solution    'Bruker Apex II'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Two molecules into the asymmetric unit. Positional disorder in range
 of62:38 for ethylgroup at N2 (C17, C18) and in range 76:24 for two 
 carbon atoms of the propylgroup at N4 (C115-C116 C117). For hydrogen
 calculation C115=C15A with equal coordinates and displacement 
 parameters. All positional disordered carbon atoms were refined with
 isotropic displacement parameters.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0052P)²+16.1821P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8206
_refine_ls_number_parameters     505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0613
_refine_ls_wR_factor_gt          0.0590
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.38853(2) 0.47984(2) 1.05437(2) 0.04915(7) Uani 1 1 d . . . . .
Au2 Au 0.86646(2) 0.55921(2) 0.49007(2) 0.03650(6) Uani 1 1 d . . . . .
Br1 Br 0.52821(6) 0.50572(3) 1.15626(3) 0.04961(15) Uani 1 1 d . . . . .
Br2 Br 0.94248(6) 0.66625(3) 0.48550(3) 0.04705(14) Uani 1 1 d . . . . .
O1 O -0.2127(4) 0.61911(18) 0.68845(18) 0.0486(10) Uani 1 1 d . . . . .
O2 O 0.0236(4) 0.22950(19) 0.68908(19) 0.0532(10) Uani 1 1 d . . . . .
O3 O 0.5261(4) 0.18351(19) 0.2822(2) 0.0603(12) Uani 1 1 d . . . . .
O4 O 0.4655(6) 0.2118(2) 0.6650(3) 0.0898(17) Uani 1 1 d . . . . .
N1 N 0.1856(5) 0.5052(2) 0.9346(2) 0.0471(12) Uani 1 1 d . . . . .
N2 N 0.2481(5) 0.4080(2) 0.9362(2) 0.0494(12) Uani 1 1 d . . . . .
N3 N 0.0009(4) 0.5833(2) 0.7370(2) 0.0467(12) Uani 1 1 d . . . . .
N4 N 0.7626(4) 0.43409(19) 0.43740(19) 0.0338(9) Uani 1 1 d . . . . .
N5 N 0.7473(4) 0.4409(2) 0.5371(2) 0.0397(10) Uani 1 1 d . . . . .
N6 N 0.7030(4) 0.2370(2) 0.3470(2) 0.0450(11) Uani 1 1 d . . . . .
C1 C 0.2660(6) 0.4619(3) 0.9700(3) 0.0482(15) Uani 1 1 d . . . . .
C2 C 0.1146(5) 0.4778(3) 0.8780(3) 0.0423(13) Uani 1 1 d . . . . .
C3 C 0.1550(5) 0.4170(3) 0.8784(3) 0.0419(13) Uani 1 1 d . . . . .
C4 C 0.0236(5) 0.5146(3) 0.8283(2) 0.0391(13) Uani 1 1 d . . . . .
C5 C -0.1168(5) 0.5163(3) 0.8235(3) 0.0452(14) Uani 1 1 d . . . . .
H5 H -0.1579 0.4935 0.8531 0.054 Uiso 1 1 calc R U . . .
C6 C -0.1955(5) 0.5514(3) 0.7756(3) 0.0440(13) Uani 1 1 d . . . . .
H6 H -0.2915 0.5526 0.7711 0.053 Uiso 1 1 calc R U . . .
C7 C -0.1316(5) 0.5848(3) 0.7341(2) 0.0383(12) Uani 1 1 d . . . . .
C8 C 0.0765(6) 0.5488(3) 0.7841(3) 0.0497(15) Uani 1 1 d . . . . .
H8 H 0.1721 0.5481 0.7870 0.060 Uiso 1 1 calc R U . . .
C9 C 0.1214(5) 0.3685(2) 0.8282(2) 0.0385(12) Uani 1 1 d . . . . .
C10 C -0.0003(6) 0.3344(3) 0.8194(3) 0.0513(15) Uani 1 1 d . . . . .
H10 H -0.0632 0.3426 0.8464 0.062 Uiso 1 1 calc R U . . .
C11 C -0.0304(6) 0.2896(3) 0.7725(3) 0.0496(15) Uani 1 1 d . . . . .
H11 H -0.1137 0.2671 0.7671 0.060 Uiso 1 1 calc R U . . .
C12 C 0.0609(5) 0.2767(2) 0.7325(3) 0.0390(12) Uani 1 1 d . . . . .
C13 C 0.1807(5) 0.3100(2) 0.7398(2) 0.0375(12) Uani 1 1 d . . . . .
H13 H 0.2430 0.3018 0.7125 0.045 Uiso 1 1 calc R U . . .
C14 C 0.2099(5) 0.3556(3) 0.7872(3) 0.0434(13) Uani 1 1 d . . . . .
H14 H 0.2925 0.3785 0.7918 0.052 Uiso 1 1 calc R U . . .
C15 C 0.1852(6) 0.5741(3) 0.9513(3) 0.0564(17) Uani 1 1 d . . . . .
H15A H 0.2742 0.5859 0.9779 0.068 Uiso 1 1 calc R U . . .
H15B H 0.1708 0.5996 0.9116 0.068 Uiso 1 1 calc R U . . .
C16 C 0.0758(7) 0.5872(3) 0.9870(3) 0.0639(18) Uani 1 1 d . . . . .
H16A H 0.0848 0.5593 1.0248 0.077 Uiso 1 1 calc R U . . .
H16B H -0.0142 0.5799 0.9591 0.077 Uiso 1 1 calc R U . . .
C17 C 0.0898(10) 0.6571(4) 1.0085(4) 0.100(3) Uani 1 1 d . . . . .
H17A H 0.0186 0.6674 1.0323 0.150 Uiso 1 1 calc R U . . .
H17B H 0.1792 0.6638 1.0361 0.150 Uiso 1 1 calc R U . . .
H17C H 0.0805 0.6843 0.9706 0.150 Uiso 1 1 calc R U . . .
C20 C -0.1464(6) 0.6515(3) 0.6438(3) 0.0549(16) Uani 1 1 d . . . . .
H20A H -0.0784 0.6806 0.6673 0.082 Uiso 1 1 calc R U . . .
H20B H -0.2139 0.6752 0.6133 0.082 Uiso 1 1 calc R U . . .
H20C H -0.1017 0.6208 0.6205 0.082 Uiso 1 1 calc R U . . .
C21 C 0.1213(7) 0.2092(3) 0.6532(3) 0.0563(16) Uani 1 1 d . . . . .
H21A H 0.1361 0.2426 0.6236 0.084 Uiso 1 1 calc R U . . .
H21B H 0.0879 0.1713 0.6288 0.084 Uiso 1 1 calc R U . . .
H21C H 0.2071 0.1997 0.6826 0.084 Uiso 1 1 calc R U . . .
C101 C 0.7907(5) 0.4720(2) 0.4895(2) 0.0343(11) Uani 1 1 d . . . . .
C102 C 0.7014(5) 0.3788(2) 0.4520(3) 0.0354(12) Uani 1 1 d . . . . .
C103 C 0.6912(5) 0.3832(2) 0.5146(3) 0.0386(12) Uani 1 1 d . . . . .
C104 C 0.6552(5) 0.3280(2) 0.4056(3) 0.0368(12) Uani 1 1 d . . . . .
C105 C 0.5171(6) 0.3201(3) 0.3798(3) 0.0588(18) Uani 1 1 d . . . . .
H105 H 0.4525 0.3484 0.3912 0.071 Uiso 1 1 calc R U . . .
C106 C 0.4745(6) 0.2714(3) 0.3381(4) 0.065(2) Uani 1 1 d . . . . .
H106 H 0.3810 0.2657 0.3197 0.078 Uiso 1 1 calc R U . . .
C107 C 0.5722(6) 0.2311(3) 0.3236(3) 0.0452(14) Uani 1 1 d . . . . .
C108 C 0.7418(5) 0.2851(3) 0.3880(3) 0.0424(13) Uani 1 1 d . . . . .
H108 H 0.8360 0.2894 0.4057 0.051 Uiso 1 1 calc R U . . .
C109 C 0.6351(6) 0.3380(3) 0.5553(3) 0.0426(13) Uani 1 1 d . . . . .
C110 C 0.5008(6) 0.3435(3) 0.5627(3) 0.0625(18) Uani 1 1 d . . . . .
H110 H 0.4458 0.3770 0.5425 0.075 Uiso 1 1 calc R U . . .
C111 C 0.4472(7) 0.2996(4) 0.5997(4) 0.072(2) Uani 1 1 d . . . . .
H111 H 0.3552 0.3029 0.6043 0.086 Uiso 1 1 calc R U . . .
C112 C 0.5272(7) 0.2516(3) 0.6296(3) 0.0611(18) Uani 1 1 d . . . . .
C113 C 0.6593(7) 0.2460(3) 0.6226(3) 0.0586(17) Uani 1 1 d . . . . .
H113 H 0.7138 0.2123 0.6428 0.070 Uiso 1 1 calc R U . . .
C114 C 0.7137(6) 0.2893(3) 0.5861(3) 0.0518(15) Uani 1 1 d . . . . .
H114 H 0.8060 0.2856 0.5821 0.062 Uiso 1 1 calc R U . . .
C118 C 0.7702(7) 0.4622(3) 0.6045(3) 0.0530(16) Uani 1 1 d . . . . .
H11A H 0.6900 0.4509 0.6228 0.064 Uiso 1 1 calc R U . . .
H11B H 0.7787 0.5087 0.6056 0.064 Uiso 1 1 calc R U . . .
C119 C 0.8982(7) 0.4333(3) 0.6466(3) 0.0583(17) Uani 1 1 d . . . . .
H11C H 0.9081 0.4491 0.6906 0.087 Uiso 1 1 calc R U . . .
H11D H 0.8897 0.3874 0.6466 0.087 Uiso 1 1 calc R U . . .
H11E H 0.9784 0.4452 0.6295 0.087 Uiso 1 1 calc R U . . .
C120 C 0.6250(7) 0.1407(3) 0.2664(4) 0.067(2) Uani 1 1 d . . . . .
H12A H 0.6901 0.1639 0.2464 0.101 Uiso 1 1 calc R U . . .
H12B H 0.5792 0.1088 0.2363 0.101 Uiso 1 1 calc R U . . .
H12C H 0.6733 0.1200 0.3055 0.101 Uiso 1 1 calc R U . . .
C121 C 0.5464(11) 0.1602(4) 0.6954(5) 0.110(3) Uani 1 1 d . . . . .
H12D H 0.5743 0.1336 0.6626 0.165 Uiso 1 1 calc R U . . .
H12E H 0.4928 0.1351 0.7201 0.165 Uiso 1 1 calc R U . . .
H12F H 0.6273 0.1767 0.7243 0.165 Uiso 1 1 calc R U . . .
C115 C 0.7912(5) 0.4506(3) 0.3741(2) 0.0399(13) Uani 0.76 1 d . . P A 1
H11F H 0.7827 0.4123 0.3471 0.048 Uiso 0.76 1 calc R U P A 1
H11G H 0.8862 0.4656 0.3797 0.048 Uiso 0.76 1 calc R U P A 1
C116 C 0.6956(8) 0.5015(4) 0.3394(4) 0.053(2) Uiso 0.76 1 d . . P A 1
H11H H 0.7160 0.5421 0.3623 0.063 Uiso 0.76 1 calc R U P A 1
H11I H 0.7124 0.5069 0.2954 0.063 Uiso 0.76 1 calc R U P A 1
C117 C 0.5474(10) 0.4854(5) 0.3358(5) 0.076(3) Uiso 0.76 1 d . . P A 1
H11J H 0.4903 0.5191 0.3133 0.115 Uiso 0.76 1 calc R U P A 1
H11K H 0.5261 0.4457 0.3124 0.115 Uiso 0.76 1 calc R U P A 1
H11L H 0.5297 0.4809 0.3793 0.115 Uiso 0.76 1 calc R U P A 1
C18 C 0.3037(11) 0.3433(5) 0.9625(5) 0.045(2) Uiso 0.62 1 d . . P B 1
H18A H 0.2960 0.3389 1.0080 0.054 Uiso 0.62 1 calc R U P B 1
H18B H 0.2512 0.3090 0.9376 0.054 Uiso 0.62 1 calc R U P B 1
C19 C 0.4502(12) 0.3399(6) 0.9566(6) 0.068(3) Uiso 0.62 1 d . . P B 1
H19A H 0.4883 0.2992 0.9729 0.102 Uiso 0.62 1 calc R U P B 1
H19B H 0.4565 0.3442 0.9113 0.102 Uiso 0.62 1 calc R U P B 1
H19C H 0.5012 0.3740 0.9815 0.102 Uiso 0.62 1 calc R U P B 1
C15A C 0.7912(5) 0.4506(3) 0.3741(2) 0.0399(13) Uani 0.24 1 d . . P A 2
H15C H 0.8484 0.4889 0.3785 0.048 Uiso 0.24 1 calc R U P A 2
H15D H 0.8438 0.4160 0.3594 0.048 Uiso 0.24 1 calc R U P A 2
C16A C 0.670(3) 0.4616(13) 0.3260(12) 0.053(6) Uiso 0.24 1 d . . P A 2
H16C H 0.6085 0.4247 0.3228 0.064 Uiso 0.24 1 calc R U P A 2
H16D H 0.6937 0.4686 0.2836 0.064 Uiso 0.24 1 calc R U P A 2
C17A C 0.597(4) 0.5214(18) 0.3467(18) 0.089(10) Uiso 0.24 1 d . . P A 2
H17D H 0.5146 0.5299 0.3148 0.134 Uiso 0.24 1 calc R U P A 2
H17E H 0.5738 0.5139 0.3886 0.134 Uiso 0.24 1 calc R U P A 2
H17F H 0.6587 0.5576 0.3495 0.134 Uiso 0.24 1 calc R U P A 2
C18A C 0.3467(18) 0.3578(7) 0.9477(8) 0.043(4) Uiso 0.38 1 d . . P B 2
H18C H 0.4317 0.3717 0.9763 0.051 Uiso 0.38 1 calc R U P B 2
H18D H 0.3679 0.3419 0.9070 0.051 Uiso 0.38 1 calc R U P B 2
C19A C 0.274(2) 0.3088(12) 0.9797(11) 0.090(7) Uiso 0.38 1 d . . P B 2
H19D H 0.3321 0.2717 0.9899 0.135 Uiso 0.38 1 calc R U P B 2
H19E H 0.2526 0.3262 1.0192 0.135 Uiso 0.38 1 calc R U P B 2
H19F H 0.1893 0.2967 0.9506 0.135 Uiso 0.38 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.000(5) . ?
Au1 Br1 2.3996(7) . ?
Au2 C101 2.001(5) . ?
Au2 Br2 2.4060(8) . ?
O1 C7 1.349(6) . ?
O1 C20 1.437(7) . ?
O2 C12 1.364(6) . ?
O2 C21 1.423(7) . ?
O3 C107 1.360(6) . ?
O3 C120 1.435(7) . ?
O4 C112 1.359(7) . ?
O4 C121 1.440(10) . ?
N1 C1 1.350(7) . ?
N1 C2 1.398(7) . ?
N1 C15 1.506(8) . ?
N2 C1 1.346(7) . ?
N2 C3 1.403(6) . ?
N2 C18A 1.441(16) . ?
N2 C18 1.545(11) . ?
N3 C7 1.320(7) . ?
N3 C8 1.347(7) . ?
N4 C101 1.353(6) . ?
N4 C102 1.389(6) . ?
N4 C15A 1.472(6) . ?
N4 C115 1.472(6) . ?
N5 C101 1.350(6) . ?
N5 C103 1.394(6) . ?
N5 C118 1.478(7) . ?
N6 C107 1.315(7) . ?
N6 C108 1.350(7) . ?
C2 C3 1.352(8) . ?
C2 C4 1.477(7) . ?
C3 C9 1.473(7) . ?
C4 C8 1.374(8) . ?
C4 C5 1.393(7) . ?
C5 C6 1.378(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(8) . ?
C6 H6 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.389(7) . ?
C9 C10 1.401(8) . ?
C10 C11 1.369(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.395(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.377(7) . ?
C13 C14 1.386(7) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.479(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.552(9) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C102 C103 1.358(7) . ?
C102 C104 1.474(7) . ?
C103 C109 1.476(7) . ?
C104 C108 1.361(7) . ?
C104 C105 1.397(7) . ?
C105 C106 1.375(8) . ?
C105 H105 0.9500 . ?
C106 C107 1.381(8) . ?
C106 H106 0.9500 . ?
C108 H108 0.9500 . ?
C109 C114 1.383(8) . ?
C109 C110 1.393(8) . ?
C110 C111 1.395(8) . ?
C110 H110 0.9500 . ?
C111 C112 1.373(9) . ?
C111 H111 0.9500 . ?
C112 C113 1.369(9) . ?
C113 C114 1.384(8) . ?
C113 H113 0.9500 . ?
C114 H114 0.9500 . ?
C118 C119 1.541(9) . ?
C118 H11A 0.9900 . ?
C118 H11B 0.9900 . ?
C119 H11C 0.9800 . ?
C119 H11D 0.9800 . ?
C119 H11E 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C115 C116 1.536(10) . ?
C115 H11F 0.9900 . ?
C115 H11G 0.9900 . ?
C116 C117 1.514(13) . ?
C116 H11H 0.9900 . ?
C116 H11I 0.9900 . ?
C117 H11J 0.9800 . ?
C117 H11K 0.9800 . ?
C117 H11L 0.9800 . ?
C18 C19 1.502(15) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C15A C16A 1.45(3) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C16A C17A 1.57(4) . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A C19A 1.51(3) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 Br1 177.09(16) . . ?
C101 Au2 Br2 175.80(14) . . ?
C7 O1 C20 116.1(4) . . ?
C12 O2 C21 117.3(4) . . ?
C107 O3 C120 117.5(5) . . ?
C112 O4 C121 116.4(6) . . ?
C1 N1 C2 110.1(5) . . ?
C1 N1 C15 124.0(5) . . ?
C2 N1 C15 125.7(4) . . ?
C1 N2 C3 110.3(4) . . ?
C1 N2 C18A 121.6(8) . . ?
C3 N2 C18A 124.4(8) . . ?
C1 N2 C18 124.3(5) . . ?
C3 N2 C18 124.7(6) . . ?
C7 N3 C8 117.6(5) . . ?
C101 N4 C102 110.5(4) . . ?
C101 N4 C15A 124.0(4) . . ?
C102 N4 C15A 125.5(4) . . ?
C101 N4 C115 124.0(4) . . ?
C102 N4 C115 125.5(4) . . ?
C101 N5 C103 110.0(4) . . ?
C101 N5 C118 124.5(4) . . ?
C103 N5 C118 125.2(4) . . ?
C107 N6 C108 117.0(5) . . ?
N2 C1 N1 106.3(4) . . ?
N2 C1 Au1 129.4(4) . . ?
N1 C1 Au1 124.4(4) . . ?
C3 C2 N1 106.9(5) . . ?
C3 C2 C4 130.6(5) . . ?
N1 C2 C4 122.2(5) . . ?
C2 C3 N2 106.4(5) . . ?
C2 C3 C9 129.7(5) . . ?
N2 C3 C9 123.8(5) . . ?
C8 C4 C5 117.3(5) . . ?
C8 C4 C2 120.0(5) . . ?
C5 C4 C2 122.7(5) . . ?
C6 C5 C4 119.5(5) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C7 118.6(5) . . ?
C5 C6 H6 120.7 . . ?
C7 C6 H6 120.7 . . ?
N3 C7 O1 120.4(5) . . ?
N3 C7 C6 123.1(5) . . ?
O1 C7 C6 116.4(5) . . ?
N3 C8 C4 123.9(5) . . ?
N3 C8 H8 118.0 . . ?
C4 C8 H8 118.0 . . ?
C14 C9 C10 117.6(5) . . ?
C14 C9 C3 120.6(5) . . ?
C10 C9 C3 121.8(5) . . ?
C11 C10 C9 121.2(5) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 120.2(5) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
O2 C12 C13 124.8(5) . . ?
O2 C12 C11 115.5(5) . . ?
C13 C12 C11 119.6(5) . . ?
C12 C13 C14 119.7(5) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C9 121.7(5) . . ?
C13 C14 H14 119.2 . . ?
C9 C14 H14 119.2 . . ?
C16 C15 N1 109.9(5) . . ?
C16 C15 H15A 109.7 . . ?
N1 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
N1 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C15 C16 C17 107.3(6) . . ?
C15 C16 H16A 110.2 . . ?
C17 C16 H16A 110.2 . . ?
C15 C16 H16B 110.2 . . ?
C17 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 C20 H20A 109.5 . . ?
O1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O2 C21 H21A 109.5 . . ?
O2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N5 C101 N4 106.0(4) . . ?
N5 C101 Au2 128.7(4) . . ?
N4 C101 Au2 125.0(4) . . ?
C103 C102 N4 106.5(4) . . ?
C103 C102 C104 129.2(5) . . ?
N4 C102 C104 124.3(5) . . ?
C102 C103 N5 107.0(4) . . ?
C102 C103 C109 129.9(5) . . ?
N5 C103 C109 123.2(5) . . ?
C108 C104 C105 116.8(5) . . ?
C108 C104 C102 122.7(5) . . ?
C105 C104 C102 120.4(5) . . ?
C106 C105 C104 120.1(5) . . ?
C106 C105 H105 120.0 . . ?
C104 C105 H105 120.0 . . ?
C105 C106 C107 117.8(5) . . ?
C105 C106 H106 121.1 . . ?
C107 C106 H106 121.1 . . ?
N6 C107 O3 120.1(5) . . ?
N6 C107 C106 123.9(5) . . ?
O3 C107 C106 116.1(5) . . ?
N6 C108 C104 124.4(5) . . ?
N6 C108 H108 117.8 . . ?
C104 C108 H108 117.8 . . ?
C114 C109 C110 118.9(5) . . ?
C114 C109 C103 121.0(5) . . ?
C110 C109 C103 120.1(5) . . ?
C109 C110 C111 119.9(6) . . ?
C109 C110 H110 120.1 . . ?
C111 C110 H110 120.1 . . ?
C112 C111 C110 120.1(6) . . ?
C112 C111 H111 120.0 . . ?
C110 C111 H111 120.0 . . ?
O4 C112 C113 124.3(7) . . ?
O4 C112 C111 115.4(6) . . ?
C113 C112 C111 120.3(6) . . ?
C112 C113 C114 120.1(6) . . ?
C112 C113 H113 120.0 . . ?
C114 C113 H113 120.0 . . ?
C109 C114 C113 120.7(6) . . ?
C109 C114 H114 119.6 . . ?
C113 C114 H114 119.6 . . ?
N5 C118 C119 113.2(5) . . ?
N5 C118 H11A 108.9 . . ?
C119 C118 H11A 108.9 . . ?
N5 C118 H11B 108.9 . . ?
C119 C118 H11B 108.9 . . ?
H11A C118 H11B 107.8 . . ?
C118 C119 H11C 109.5 . . ?
C118 C119 H11D 109.5 . . ?
H11C C119 H11D 109.5 . . ?
C118 C119 H11E 109.5 . . ?
H11C C119 H11E 109.5 . . ?
H11D C119 H11E 109.5 . . ?
O3 C120 H12A 109.5 . . ?
O3 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
O3 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
O4 C121 H12D 109.5 . . ?
O4 C121 H12E 109.5 . . ?
H12D C121 H12E 109.5 . . ?
O4 C121 H12F 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
N4 C115 C116 113.0(5) . . ?
N4 C115 H11F 109.0 . . ?
C116 C115 H11F 109.0 . . ?
N4 C115 H11G 109.0 . . ?
C116 C115 H11G 109.0 . . ?
H11F C115 H11G 107.8 . . ?
C117 C116 C115 112.3(7) . . ?
C117 C116 H11H 109.1 . . ?
C115 C116 H11H 109.1 . . ?
C117 C116 H11I 109.1 . . ?
C115 C116 H11I 109.1 . . ?
H11H C116 H11I 107.9 . . ?
C116 C117 H11J 109.5 . . ?
C116 C117 H11K 109.5 . . ?
H11J C117 H11K 109.5 . . ?
C116 C117 H11L 109.5 . . ?
H11J C117 H11L 109.5 . . ?
H11K C117 H11L 109.5 . . ?
C19 C18 N2 107.6(10) . . ?
C19 C18 H18A 110.2 . . ?
N2 C18 H18A 110.2 . . ?
C19 C18 H18B 110.2 . . ?
N2 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16A C15A N4 113.2(11) . . ?
C16A C15A H15C 108.9 . . ?
N4 C15A H15C 108.9 . . ?
C16A C15A H15D 108.9 . . ?
N4 C15A H15D 108.9 . . ?
H15C C15A H15D 107.7 . . ?
C15A C16A C17A 108(2) . . ?
C15A C16A H16C 110.1 . . ?
C17A C16A H16C 110.1 . . ?
C15A C16A H16D 110.1 . . ?
C17A C16A H16D 110.1 . . ?
H16C C16A H16D 108.5 . . ?
C16A C17A H17D 109.5 . . ?
C16A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
C16A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
N2 C18A C19A 102.0(15) . . ?
N2 C18A H18C 111.4 . . ?
C19A C18A H18C 111.4 . . ?
N2 C18A H18D 111.4 . . ?
C19A C18A H18D 111.4 . . ?
H18C C18A H18D 109.2 . . ?
C18A C19A H19D 109.5 . . ?
C18A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C18A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 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
C3 N2 C1 N1 0.0(7) . . . . ?
C18A N2 C1 N1 159.4(10) . . . . ?
C18 N2 C1 N1 -170.7(7) . . . . ?
C3 N2 C1 Au1 -178.1(4) . . . . ?
C18A N2 C1 Au1 -18.7(12) . . . . ?
C18 N2 C1 Au1 11.3(10) . . . . ?
C2 N1 C1 N2 0.9(7) . . . . ?
C15 N1 C1 N2 -173.3(5) . . . . ?
C2 N1 C1 Au1 179.1(4) . . . . ?
C15 N1 C1 Au1 4.8(8) . . . . ?
C1 N1 C2 C3 -1.5(7) . . . . ?
C15 N1 C2 C3 172.7(5) . . . . ?
C1 N1 C2 C4 -177.1(5) . . . . ?
C15 N1 C2 C4 -2.9(9) . . . . ?
N1 C2 C3 N2 1.4(6) . . . . ?
C4 C2 C3 N2 176.5(6) . . . . ?
N1 C2 C3 C9 -174.2(6) . . . . ?
C4 C2 C3 C9 0.9(11) . . . . ?
C1 N2 C3 C2 -0.9(7) . . . . ?
C18A N2 C3 C2 -159.6(10) . . . . ?
C18 N2 C3 C2 169.7(7) . . . . ?
C1 N2 C3 C9 175.0(5) . . . . ?
C18A N2 C3 C9 16.3(12) . . . . ?
C18 N2 C3 C9 -14.4(10) . . . . ?
C3 C2 C4 C8 -92.3(8) . . . . ?
N1 C2 C4 C8 82.2(7) . . . . ?
C3 C2 C4 C5 87.5(8) . . . . ?
N1 C2 C4 C5 -98.1(7) . . . . ?
C8 C4 C5 C6 0.2(8) . . . . ?
C2 C4 C5 C6 -179.6(5) . . . . ?
C4 C5 C6 C7 -1.0(8) . . . . ?
C8 N3 C7 O1 179.2(5) . . . . ?
C8 N3 C7 C6 -2.0(8) . . . . ?
C20 O1 C7 N3 1.4(7) . . . . ?
C20 O1 C7 C6 -177.4(5) . . . . ?
C5 C6 C7 N3 2.0(8) . . . . ?
C5 C6 C7 O1 -179.1(5) . . . . ?
C7 N3 C8 C4 1.1(9) . . . . ?
C5 C4 C8 N3 -0.2(9) . . . . ?
C2 C4 C8 N3 179.6(5) . . . . ?
C2 C3 C9 C14 97.6(7) . . . . ?
N2 C3 C9 C14 -77.2(8) . . . . ?
C2 C3 C9 C10 -81.5(8) . . . . ?
N2 C3 C9 C10 103.6(7) . . . . ?
C14 C9 C10 C11 0.7(8) . . . . ?
C3 C9 C10 C11 179.8(5) . . . . ?
C9 C10 C11 C12 0.3(9) . . . . ?
C21 O2 C12 C13 6.5(8) . . . . ?
C21 O2 C12 C11 -171.9(5) . . . . ?
C10 C11 C12 O2 177.5(5) . . . . ?
C10 C11 C12 C13 -1.0(9) . . . . ?
O2 C12 C13 C14 -177.7(5) . . . . ?
C11 C12 C13 C14 0.6(8) . . . . ?
C12 C13 C14 C9 0.4(8) . . . . ?
C10 C9 C14 C13 -1.0(8) . . . . ?
C3 C9 C14 C13 179.8(5) . . . . ?
C1 N1 C15 C16 -95.4(7) . . . . ?
C2 N1 C15 C16 91.2(7) . . . . ?
N1 C15 C16 C17 174.5(5) . . . . ?
C103 N5 C101 N4 -0.1(6) . . . . ?
C118 N5 C101 N4 173.6(5) . . . . ?
C103 N5 C101 Au2 174.8(4) . . . . ?
C118 N5 C101 Au2 -11.4(8) . . . . ?
C102 N4 C101 N5 -0.1(5) . . . . ?
C15A N4 C101 N5 178.8(4) . . . . ?
C115 N4 C101 N5 178.8(4) . . . . ?
C102 N4 C101 Au2 -175.3(3) . . . . ?
C15A N4 C101 Au2 3.6(7) . . . . ?
C115 N4 C101 Au2 3.6(7) . . . . ?
C101 N4 C102 C103 0.3(6) . . . . ?
C15A N4 C102 C103 -178.6(4) . . . . ?
C115 N4 C102 C103 -178.6(4) . . . . ?
C101 N4 C102 C104 178.7(5) . . . . ?
C15A N4 C102 C104 -0.2(8) . . . . ?
C115 N4 C102 C104 -0.2(8) . . . . ?
N4 C102 C103 N5 -0.4(6) . . . . ?
C104 C102 C103 N5 -178.6(5) . . . . ?
N4 C102 C103 C109 -179.7(5) . . . . ?
C104 C102 C103 C109 2.1(10) . . . . ?
C101 N5 C103 C102 0.3(6) . . . . ?
C118 N5 C103 C102 -173.3(5) . . . . ?
C101 N5 C103 C109 179.7(5) . . . . ?
C118 N5 C103 C109 6.0(8) . . . . ?
C103 C102 C104 C108 -103.3(7) . . . . ?
N4 C102 C104 C108 78.7(7) . . . . ?
C103 C102 C104 C105 73.6(8) . . . . ?
N4 C102 C104 C105 -104.4(7) . . . . ?
C108 C104 C105 C106 -1.0(10) . . . . ?
C102 C104 C105 C106 -178.0(6) . . . . ?
C104 C105 C106 C107 0.7(11) . . . . ?
C108 N6 C107 O3 -179.8(5) . . . . ?
C108 N6 C107 C106 0.7(9) . . . . ?
C120 O3 C107 N6 0.6(8) . . . . ?
C120 O3 C107 C106 -179.8(6) . . . . ?
C105 C106 C107 N6 -0.6(11) . . . . ?
C105 C106 C107 O3 179.9(6) . . . . ?
C107 N6 C108 C104 -1.0(9) . . . . ?
C105 C104 C108 N6 1.1(9) . . . . ?
C102 C104 C108 N6 178.1(5) . . . . ?
C102 C103 C109 C114 84.4(8) . . . . ?
N5 C103 C109 C114 -94.8(7) . . . . ?
C102 C103 C109 C110 -94.9(8) . . . . ?
N5 C103 C109 C110 85.9(7) . . . . ?
C114 C109 C110 C111 -1.1(10) . . . . ?
C103 C109 C110 C111 178.2(6) . . . . ?
C109 C110 C111 C112 0.9(11) . . . . ?
C121 O4 C112 C113 -1.2(11) . . . . ?
C121 O4 C112 C111 178.5(7) . . . . ?
C110 C111 C112 O4 179.4(7) . . . . ?
C110 C111 C112 C113 -0.9(11) . . . . ?
O4 C112 C113 C114 -179.3(6) . . . . ?
C111 C112 C113 C114 1.0(11) . . . . ?
C110 C109 C114 C113 1.3(9) . . . . ?
C103 C109 C114 C113 -178.0(6) . . . . ?
C112 C113 C114 C109 -1.2(10) . . . . ?
C101 N5 C118 C119 -93.9(6) . . . . ?
C103 N5 C118 C119 78.9(7) . . . . ?
C101 N4 C115 C116 -72.1(7) . . . . ?
C102 N4 C115 C116 106.7(6) . . . . ?
N4 C115 C116 C117 -52.1(9) . . . . ?
C1 N2 C18 C19 -81.8(10) . . . . ?
C3 N2 C18 C19 108.9(8) . . . . ?
C101 N4 C15A C16A -110.9(13) . . . . ?
C102 N4 C15A C16A 67.9(13) . . . . ?
N4 C15A C16A C17A 65(2) . . . . ?
C1 N2 C18A C19A 108.4(13) . . . . ?
C3 N2 C18A C19A -95.2(14) . . . . ?

_refine_diff_density_max         1.158
_refine_diff_density_min         -1.476
_refine_diff_density_rms         0.104

