# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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. 
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data_mo_CHEM0208
_database_code_depnum_ccdc_archive 'CCDC 1552808'
_audit_update_record             
;
2017-05-29 deposited with the CCDC.
2017-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H26 Au F3 N2'
_chemical_formula_sum            'C40 H26 Au F3 N2'
_chemical_formula_weight         788.59

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'
F F 0.0171 0.0103 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   10.6675(4)
_cell_length_b                   10.7859(4)
_cell_length_c                   29.4456(13)
_cell_angle_alpha                87.9570(10)
_cell_angle_beta                 86.6440(10)
_cell_angle_gamma                64.1090(10)
_cell_volume                     3042.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    332
_cell_measurement_theta_min      3
_cell_measurement_theta_max      45

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_F_000             1544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.055
_exptl_absorpt_coefficient_mu    4.887
_shelx_estimated_absorpt_T_min   0.482
_shelx_estimated_absorpt_T_max   0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6502
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS 2014/5 (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS HB micro-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE FIXED-CHI PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            75889
_diffrn_reflns_av_unetI/netI     0.0763
_diffrn_reflns_av_R_equivalents  0.1208
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.079
_diffrn_reflns_theta_max         25.079
_diffrn_reflns_theta_full        25.079
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10772
_reflns_number_gt                7965
_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       'APEX3 v2015.5-2 (Bruker-AXS, 2015)'
_computing_cell_refinement       'SAINT v8.34A (Bruker-AXS, 2007)'
_computing_data_reduction        'SAINT v8.34A (Bruker-AXS, 2007)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+7.7986P] 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         10772
_refine_ls_number_parameters     829
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.0565
_refine_ls_wR_factor_gt          0.0507
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.008
_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 0.89766(2) 0.70969(2) -0.00825(2) 0.01269(7) Uani 1 1 d . . . . .
N1 N 0.8167(4) 0.6969(4) 0.05605(14) 0.0117(10) Uani 1 1 d . . . . .
N2 N 1.1567(4) 0.5671(4) 0.14958(14) 0.0114(10) Uani 1 1 d . . . . .
F1 F 0.4625(3) 0.6577(3) 0.14405(11) 0.0267(8) Uani 1 1 d . U . . .
F2 F 0.4238(4) 0.8655(4) 0.14426(16) 0.0609(12) Uani 1 1 d . U . . .
F3 F 0.4122(4) 0.7734(5) 0.08286(14) 0.0654(13) Uani 1 1 d . U . . .
C1 C 0.4838(6) 0.7519(6) 0.1195(2) 0.0221(14) Uani 1 1 d . . . . .
C2 C 0.6829(5) 0.7294(5) 0.06596(18) 0.0144(13) Uani 1 1 d . . . . .
H2 H 0.6188 0.7648 0.0424 0.017 Uiso 1 1 calc R U . . .
C3 C 0.6335(5) 0.7138(5) 0.10883(18) 0.0135(12) Uani 1 1 d . . . . .
C4 C 0.7287(5) 0.6583(5) 0.14252(19) 0.0165(13) Uani 1 1 d . . . . .
H4 H 0.6984 0.6433 0.1723 0.020 Uiso 1 1 calc R U . . .
C5 C 0.8672(6) 0.6249(5) 0.13267(18) 0.0120(13) Uani 1 1 d . . . . .
H5 H 0.9323 0.5870 0.1558 0.014 Uiso 1 1 calc R U . . .
C6 C 0.9128(5) 0.6458(5) 0.08956(18) 0.0119(12) Uani 1 1 d . . . . .
C7 C 1.0565(5) 0.6108(5) 0.07300(18) 0.0106(12) Uani 1 1 d . . . . .
C8 C 1.0791(5) 0.6212(5) 0.02545(18) 0.0123(12) Uani 1 1 d . . . . .
C9 C 1.2131(6) 0.5728(5) 0.00653(19) 0.0158(13) Uani 1 1 d . . . . .
H9 H 1.2285 0.5798 -0.0254 0.019 Uiso 1 1 calc R U . . .
C10 C 1.3259(6) 0.5134(5) 0.03456(19) 0.0161(13) Uani 1 1 d . . . . .
H10 H 1.4183 0.4743 0.0214 0.019 Uiso 1 1 calc R U . . .
C11 C 1.3047(5) 0.5110(5) 0.08112(18) 0.0138(13) Uani 1 1 d . . . . .
H11 H 1.3828 0.4736 0.0998 0.017 Uiso 1 1 calc R U . . .
C12 C 1.1722(5) 0.5619(5) 0.10094(18) 0.0107(12) Uani 1 1 d . . . . .
C13 C 1.1012(5) 0.6987(5) 0.17034(18) 0.0132(12) Uani 1 1 d . . . . .
C14 C 1.1160(5) 0.8071(5) 0.14805(18) 0.0151(13) Uani 1 1 d . . . . .
H14 H 1.1663 0.7925 0.1195 0.018 Uiso 1 1 calc R U . . .
C15 C 1.0575(5) 0.9373(5) 0.16728(19) 0.0173(13) Uani 1 1 d . . . . .
H15 H 1.0674 1.0115 0.1518 0.021 Uiso 1 1 calc R U . . .
C16 C 0.9849(6) 0.9590(6) 0.20899(19) 0.0209(14) Uani 1 1 d . . . . .
H16 H 0.9446 1.0479 0.2222 0.025 Uiso 1 1 calc R U . . .
C17 C 0.9717(6) 0.8503(5) 0.23121(19) 0.0233(14) Uani 1 1 d . . . . .
H17 H 0.9229 0.8645 0.2600 0.028 Uiso 1 1 calc R U . . .
C18 C 1.0281(5) 0.7217(5) 0.21220(18) 0.0181(13) Uani 1 1 d . . . . .
H18 H 1.0171 0.6481 0.2277 0.022 Uiso 1 1 calc R U . . .
C19 C 1.2143(5) 0.4413(5) 0.17460(18) 0.0121(13) Uani 1 1 d . U . . .
C20 C 1.2159(5) 0.3247(5) 0.15595(19) 0.0162(13) Uani 1 1 d . . . . .
H20 H 1.1786 0.3299 0.1270 0.019 Uiso 1 1 calc R U . . .
C21 C 1.2716(5) 0.2002(6) 0.1794(2) 0.0208(14) Uani 1 1 d . . . . .
H21 H 1.2726 0.1206 0.1663 0.025 Uiso 1 1 calc R U . . .
C22 C 1.3259(5) 0.1899(5) 0.22165(19) 0.0183(13) Uani 1 1 d . . . . .
H22 H 1.3629 0.1045 0.2378 0.022 Uiso 1 1 calc R U . . .
C23 C 1.3253(5) 0.3065(5) 0.23987(19) 0.0180(13) Uani 1 1 d . . . . .
H23 H 1.3632 0.3007 0.2687 0.022 Uiso 1 1 calc R U . . .
C24 C 1.2704(5) 0.4314(5) 0.21686(18) 0.0150(13) Uani 1 1 d . . . . .
H24 H 1.2709 0.5105 0.2299 0.018 Uiso 1 1 calc R U . . .
C25 C 0.9971(5) 0.7113(5) -0.06576(19) 0.0161(13) Uani 1 1 d . . . . .
C26 C 1.0687(6) 0.7039(5) -0.09927(19) 0.0153(13) Uani 1 1 d . . . . .
C27 C 1.1665(6) 0.6903(5) -0.13729(18) 0.0147(13) Uani 1 1 d . . . . .
C28 C 1.1400(6) 0.6682(5) -0.18108(18) 0.0153(13) Uani 1 1 d . . . . .
H28 H 1.0541 0.6667 -0.1870 0.018 Uiso 1 1 calc R U . . .
C29 C 1.2388(6) 0.6482(5) -0.21622(19) 0.0182(13) Uani 1 1 d . . . . .
H29 H 1.2213 0.6309 -0.2460 0.022 Uiso 1 1 calc R U . . .
C30 C 1.3619(5) 0.6534(5) -0.20812(19) 0.0179(13) Uani 1 1 d . . . . .
H30 H 1.4288 0.6407 -0.2324 0.022 Uiso 1 1 calc R U . . .
C31 C 1.3886(6) 0.6769(5) -0.16493(19) 0.0187(14) Uani 1 1 d . . . . .
H31 H 1.4732 0.6816 -0.1595 0.022 Uiso 1 1 calc R U . . .
C32 C 1.2917(5) 0.6937(5) -0.12945(19) 0.0167(13) Uani 1 1 d . . . . .
H32 H 1.3112 0.7077 -0.0995 0.020 Uiso 1 1 calc R U . . .
C33 C 0.7074(6) 0.7982(5) -0.03649(17) 0.0138(13) Uani 1 1 d . . . . .
C34 C 0.5904(6) 0.8449(5) -0.04819(18) 0.0161(13) Uani 1 1 d . . . . .
C35 C 0.4453(6) 0.8981(5) -0.05821(19) 0.0164(13) Uani 1 1 d . . . . .
C36 C 0.3496(6) 0.8965(6) -0.0243(2) 0.0281(15) Uani 1 1 d . . . . .
H36 H 0.3818 0.8592 0.0048 0.034 Uiso 1 1 calc R U . . .
C37 C 0.2100(6) 0.9473(6) -0.0317(2) 0.0280(15) Uani 1 1 d . . . . .
H37 H 0.1467 0.9456 -0.0079 0.034 Uiso 1 1 calc R U . . .
C38 C 0.1623(6) 1.0006(5) -0.0735(2) 0.0257(15) Uani 1 1 d . . . . .
H38 H 0.0658 1.0352 -0.0789 0.031 Uiso 1 1 calc R U . . .
C39 C 0.2553(6) 1.0040(5) -0.1083(2) 0.0210(14) Uani 1 1 d . . . . .
H39 H 0.2221 1.0420 -0.1372 0.025 Uiso 1 1 calc R U . . .
C40 C 0.3953(6) 0.9522(5) -0.1007(2) 0.0192(14) Uani 1 1 d . . . . .
H40 H 0.4585 0.9534 -0.1246 0.023 Uiso 1 1 calc R U . . .
Au2 Au 0.38452(2) 0.39522(2) 0.51504(2) 0.01203(6) Uani 1 1 d . . . . .
N3 N 0.3536(4) 0.4341(4) 0.44675(15) 0.0116(10) Uani 1 1 d . . . . .
N4 N 0.7511(4) 0.1952(4) 0.37178(15) 0.0155(11) Uani 1 1 d . . . . .
F4 F -0.0293(3) 0.6495(3) 0.39202(11) 0.0260(8) Uani 1 1 d . . . . .
F5 F 0.0596(3) 0.7906(3) 0.37891(13) 0.0363(9) Uani 1 1 d . . . . .
F6 F 0.0634(3) 0.6565(4) 0.32579(11) 0.0375(10) Uani 1 1 d . . . . .
C41 C 0.0781(6) 0.6620(6) 0.37032(19) 0.0202(14) Uani 1 1 d . . . . .
C42 C 0.2306(6) 0.5229(5) 0.43070(19) 0.0152(13) Uani 1 1 d . . . . .
H42 H 0.1522 0.5642 0.4513 0.018 Uiso 1 1 calc R U . . .
C43 C 0.2153(5) 0.5555(5) 0.38513(18) 0.0132(12) Uani 1 1 d . . . . .
C44 C 0.3286(6) 0.4942(5) 0.35535(19) 0.0165(13) Uani 1 1 d . . . . .
H44 H 0.3206 0.5156 0.3238 0.020 Uiso 1 1 calc R U . . .
C45 C 0.4541(6) 0.4012(5) 0.37184(18) 0.0136(13) Uani 1 1 d . . . . .
H45 H 0.5320 0.3570 0.3512 0.016 Uiso 1 1 calc R U . . .
C46 C 0.4687(5) 0.3710(5) 0.41803(18) 0.0097(12) Uani 1 1 d . . . . .
C47 C 0.5965(5) 0.2859(5) 0.44147(18) 0.0112(12) Uani 1 1 d . . . . .
C48 C 0.5839(5) 0.2862(5) 0.48949(18) 0.0126(12) Uani 1 1 d . . . . .
C49 C 0.7018(5) 0.2211(5) 0.51463(19) 0.0144(13) Uani 1 1 d . . . . .
H49 H 0.6929 0.2217 0.5469 0.017 Uiso 1 1 calc R U . . .
C50 C 0.8328(6) 0.1550(5) 0.49283(18) 0.0167(13) Uani 1 1 d . U . . .
H50 H 0.9136 0.1132 0.5102 0.020 Uiso 1 1 calc R U . . .
C51 C 0.8455(6) 0.1501(5) 0.44614(18) 0.0162(13) Uani 1 1 d . . . . .
H51 H 0.9353 0.1039 0.4315 0.019 Uiso 1 1 calc R U . . .
C52 C 0.7291(5) 0.2117(5) 0.42002(18) 0.0116(12) Uani 1 1 d . . . . .
C53 C 0.8388(5) 0.2471(5) 0.34791(17) 0.0102(12) Uani 1 1 d . . . . .
C54 C 0.8145(5) 0.3821(5) 0.35479(18) 0.0147(13) Uani 1 1 d . . . . .
H54 H 0.7437 0.4367 0.3763 0.018 Uiso 1 1 calc R U . . .
C55 C 0.8924(5) 0.4376(5) 0.33052(18) 0.0174(13) Uani 1 1 d . . . . .
H55 H 0.8739 0.5310 0.3350 0.021 Uiso 1 1 calc R U . . .
C56 C 0.9972(6) 0.3589(6) 0.29973(19) 0.0196(14) Uani 1 1 d . . . . .
H56 H 1.0499 0.3977 0.2826 0.023 Uiso 1 1 calc R U . . .
C57 C 1.0244(6) 0.2230(6) 0.29410(19) 0.0230(14) Uani 1 1 d . . . . .
H57 H 1.0980 0.1674 0.2735 0.028 Uiso 1 1 calc R U . . .
C58 C 0.9461(5) 0.1668(5) 0.31796(19) 0.0197(14) Uani 1 1 d . . . . .
H58 H 0.9659 0.0730 0.3138 0.024 Uiso 1 1 calc R U . . .
C59 C 0.7116(5) 0.1029(5) 0.35028(18) 0.0127(12) Uani 1 1 d . . . . .
C60 C 0.6840(5) 0.1204(5) 0.30446(19) 0.0172(13) Uani 1 1 d . . . . .
H60 H 0.6939 0.1927 0.2877 0.021 Uiso 1 1 calc R U . . .
C61 C 0.6424(6) 0.0343(5) 0.2831(2) 0.0233(14) Uani 1 1 d . . . . .
H61 H 0.6254 0.0465 0.2516 0.028 Uiso 1 1 calc R U . . .
C62 C 0.6254(6) -0.0692(6) 0.3070(2) 0.0257(15) Uani 1 1 d . . . . .
H62 H 0.5942 -0.1270 0.2924 0.031 Uiso 1 1 calc R U . . .
C63 C 0.6539(6) -0.0890(6) 0.3529(2) 0.0289(16) Uani 1 1 d . . . . .
H63 H 0.6441 -0.1617 0.3695 0.035 Uiso 1 1 calc R U . . .
C64 C 0.6968(6) -0.0024(5) 0.3746(2) 0.0205(14) Uani 1 1 d . . . . .
H64 H 0.7158 -0.0157 0.4059 0.025 Uiso 1 1 calc R U . . .
C65 C 0.4405(5) 0.3479(5) 0.57759(19) 0.0129(12) Uani 1 1 d . . . . .
C66 C 0.4838(5) 0.3192(5) 0.61481(19) 0.0132(13) Uani 1 1 d . . . . .
C67 C 0.5421(6) 0.2834(5) 0.65958(19) 0.0140(13) Uani 1 1 d . . . . .
C68 C 0.6726(6) 0.1742(5) 0.6644(2) 0.0219(14) Uani 1 1 d . . . . .
H68 H 0.7219 0.1199 0.6388 0.026 Uiso 1 1 calc R U . . .
C69 C 0.7306(6) 0.1447(6) 0.7064(2) 0.0296(16) Uani 1 1 d . . . . .
H69 H 0.8205 0.0704 0.7093 0.036 Uiso 1 1 calc R U . . .
C70 C 0.6614(6) 0.2203(6) 0.7441(2) 0.0233(14) Uani 1 1 d . . . . .
H70 H 0.7029 0.1988 0.7727 0.028 Uiso 1 1 calc R U . . .
C71 C 0.5314(6) 0.3272(6) 0.73986(19) 0.0201(14) Uani 1 1 d . . . . .
H71 H 0.4821 0.3801 0.7657 0.024 Uiso 1 1 calc R U . . .
C72 C 0.4724(6) 0.3579(5) 0.69799(18) 0.0169(13) Uani 1 1 d . . . . .
H72 H 0.3820 0.4316 0.6954 0.020 Uiso 1 1 calc R U . . .
C73 C 0.1814(6) 0.5133(5) 0.53433(17) 0.0149(13) Uani 1 1 d . U . . .
C74 C 0.0616(6) 0.5957(5) 0.54011(17) 0.0151(13) Uani 1 1 d . . . . .
C75 C -0.0807(5) 0.7009(5) 0.54546(19) 0.0152(13) Uani 1 1 d . . . . .
C76 C -0.1460(6) 0.7402(5) 0.58843(19) 0.0212(14) Uani 1 1 d . . . . .
H76 H -0.0972 0.6949 0.6146 0.025 Uiso 1 1 calc R U . . .
C77 C -0.2794(6) 0.8430(6) 0.5936(2) 0.0251(15) Uani 1 1 d . . . . .
H77 H -0.3228 0.8667 0.6232 0.030 Uiso 1 1 calc R U . . .
C78 C -0.3504(6) 0.9118(6) 0.5560(2) 0.0249(15) Uani 1 1 d . . . . .
H78 H -0.4415 0.9849 0.5596 0.030 Uiso 1 1 calc R U . . .
C79 C -0.2886(6) 0.8742(6) 0.5129(2) 0.0241(14) Uani 1 1 d . . . . .
H79 H -0.3379 0.9204 0.4869 0.029 Uiso 1 1 calc R U . . .
C80 C -0.1549(6) 0.7692(5) 0.50768(19) 0.0187(13) Uani 1 1 d . . . . .
H80 H -0.1132 0.7434 0.4780 0.022 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C25 1.949(6) . ?
Au1 C33 2.042(6) . ?
Au1 C8 2.046(5) . ?
Au1 N1 2.060(4) . ?
N1 C2 1.329(6) . ?
N1 C6 1.384(6) . ?
N2 C19 1.420(6) . ?
N2 C13 1.423(6) . ?
N2 C12 1.432(6) . ?
F1 C1 1.318(6) . ?
F2 C1 1.329(6) . ?
F3 C1 1.315(6) . ?
C1 C3 1.482(7) . ?
C2 C3 1.372(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(7) . ?
C4 C5 1.375(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.466(7) . ?
C7 C12 1.414(7) . ?
C7 C8 1.416(7) . ?
C8 C9 1.379(7) . ?
C9 C10 1.395(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.375(7) . ?
C11 H11 0.9500 . ?
C13 C14 1.384(7) . ?
C13 C18 1.389(7) . ?
C14 C15 1.390(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.373(7) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.384(7) . ?
C19 C24 1.393(7) . ?
C20 C21 1.385(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(7) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.195(7) . ?
C26 C27 1.451(8) . ?
C27 C32 1.384(7) . ?
C27 C28 1.387(7) . ?
C28 C29 1.385(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.374(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.375(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(7) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.191(7) . ?
C34 C35 1.441(7) . ?
C35 C36 1.392(8) . ?
C35 C40 1.394(7) . ?
C36 C37 1.372(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.369(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.394(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.376(7) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
Au2 C65 1.950(6) . ?
Au2 C73 2.034(6) . ?
Au2 C48 2.041(5) . ?
Au2 N3 2.055(4) . ?
N3 C42 1.343(6) . ?
N3 C46 1.369(6) . ?
N4 C59 1.419(6) . ?
N4 C53 1.426(6) . ?
N4 C52 1.431(6) . ?
F4 C41 1.334(6) . ?
F5 C41 1.345(6) . ?
F6 C41 1.336(6) . ?
C41 C43 1.491(7) . ?
C42 C43 1.376(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.373(7) . ?
C44 C45 1.379(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.389(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.466(7) . ?
C47 C52 1.408(7) . ?
C47 C48 1.412(7) . ?
C48 C49 1.387(7) . ?
C49 C50 1.390(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.374(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.389(7) . ?
C51 H51 0.9500 . ?
C53 C58 1.382(7) . ?
C53 C54 1.383(7) . ?
C54 C55 1.377(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.378(7) . ?
C55 H55 0.9500 . ?
C56 C57 1.379(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.379(7) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C64 1.383(7) . ?
C59 C60 1.387(7) . ?
C60 C61 1.375(7) . ?
C60 H60 0.9500 . ?
C61 C62 1.372(8) . ?
C61 H61 0.9500 . ?
C62 C63 1.389(8) . ?
C62 H62 0.9500 . ?
C63 C64 1.393(7) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C66 1.192(7) . ?
C66 C67 1.457(8) . ?
C67 C72 1.386(7) . ?
C67 C68 1.387(7) . ?
C68 C69 1.380(8) . ?
C68 H68 0.9500 . ?
C69 C70 1.374(8) . ?
C69 H69 0.9500 . ?
C70 C71 1.371(7) . ?
C70 H70 0.9500 . ?
C71 C72 1.381(7) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C74 1.203(7) . ?
C74 C75 1.448(7) . ?
C75 C80 1.394(7) . ?
C75 C76 1.394(7) . ?
C76 C77 1.374(7) . ?
C76 H76 0.9500 . ?
C77 C78 1.380(8) . ?
C77 H77 0.9500 . ?
C78 C79 1.382(8) . ?
C78 H78 0.9500 . ?
C79 C80 1.384(7) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C25 Au1 C33 93.0(2) . . ?
C25 Au1 C8 92.1(2) . . ?
C33 Au1 C8 174.9(2) . . ?
C25 Au1 N1 172.82(19) . . ?
C33 Au1 N1 94.15(19) . . ?
C8 Au1 N1 80.76(19) . . ?
C2 N1 C6 120.3(5) . . ?
C2 N1 Au1 124.2(4) . . ?
C6 N1 Au1 115.4(3) . . ?
C19 N2 C13 123.1(4) . . ?
C19 N2 C12 118.4(4) . . ?
C13 N2 C12 117.9(4) . . ?
F3 C1 F1 106.7(5) . . ?
F3 C1 F2 107.3(5) . . ?
F1 C1 F2 104.7(5) . . ?
F3 C1 C3 112.6(5) . . ?
F1 C1 C3 113.2(5) . . ?
F2 C1 C3 111.8(5) . . ?
N1 C2 C3 122.7(5) . . ?
N1 C2 H2 118.7 . . ?
C3 C2 H2 118.7 . . ?
C2 C3 C4 118.0(5) . . ?
C2 C3 C1 122.1(5) . . ?
C4 C3 C1 119.8(5) . . ?
C5 C4 C3 119.7(5) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.8(5) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 N1 118.4(5) . . ?
C5 C6 C7 127.7(5) . . ?
N1 C6 C7 113.7(5) . . ?
C12 C7 C8 119.0(5) . . ?
C12 C7 C6 124.4(5) . . ?
C8 C7 C6 116.6(5) . . ?
C9 C8 C7 120.1(5) . . ?
C9 C8 Au1 126.9(4) . . ?
C7 C8 Au1 112.9(4) . . ?
C8 C9 C10 119.5(5) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 120.6(5) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 120.9(5) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C7 119.4(5) . . ?
C11 C12 N2 118.2(5) . . ?
C7 C12 N2 122.4(5) . . ?
C14 C13 C18 119.1(5) . . ?
C14 C13 N2 119.9(5) . . ?
C18 C13 N2 120.9(5) . . ?
C13 C14 C15 120.3(5) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 120.1(5) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 119.4(5) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C18 C17 C16 120.8(5) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C13 120.3(5) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
C20 C19 C24 119.2(5) . . ?
C20 C19 N2 118.6(5) . . ?
C24 C19 N2 122.2(5) . . ?
C19 C20 C21 120.0(5) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 121.1(5) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C23 C22 C21 118.5(5) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
C24 C23 C22 121.1(5) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C19 120.0(5) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C26 C25 Au1 174.1(5) . . ?
C25 C26 C27 174.7(6) . . ?
C32 C27 C28 119.2(5) . . ?
C32 C27 C26 119.4(5) . . ?
C28 C27 C26 121.4(5) . . ?
C29 C28 C27 120.0(5) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C28 120.3(5) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 120.2(5) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C32 119.9(5) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C27 C32 C31 120.5(5) . . ?
C27 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 Au1 171.9(5) . . ?
C33 C34 C35 174.7(6) . . ?
C36 C35 C40 117.8(5) . . ?
C36 C35 C34 119.2(5) . . ?
C40 C35 C34 122.9(5) . . ?
C37 C36 C35 121.8(6) . . ?
C37 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C38 C37 C36 119.7(6) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C39 120.0(6) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C40 C39 C38 120.0(6) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C35 120.7(5) . . ?
C39 C40 H40 119.7 . . ?
C35 C40 H40 119.7 . . ?
C65 Au2 C73 93.2(2) . . ?
C65 Au2 C48 92.3(2) . . ?
C73 Au2 C48 174.3(2) . . ?
C65 Au2 N3 172.34(19) . . ?
C73 Au2 N3 94.28(19) . . ?
C48 Au2 N3 80.20(19) . . ?
C42 N3 C46 120.9(5) . . ?
C42 N3 Au2 122.8(4) . . ?
C46 N3 Au2 116.2(3) . . ?
C59 N4 C53 120.3(4) . . ?
C59 N4 C52 119.1(4) . . ?
C53 N4 C52 119.1(4) . . ?
F4 C41 F6 107.1(4) . . ?
F4 C41 F5 105.4(4) . . ?
F6 C41 F5 107.0(5) . . ?
F4 C41 C43 112.4(5) . . ?
F6 C41 C43 112.3(5) . . ?
F5 C41 C43 112.2(4) . . ?
N3 C42 C43 121.7(5) . . ?
N3 C42 H42 119.1 . . ?
C43 C42 H42 119.1 . . ?
C44 C43 C42 118.9(5) . . ?
C44 C43 C41 122.4(5) . . ?
C42 C43 C41 118.5(5) . . ?
C43 C44 C45 119.2(5) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 H44 120.4 . . ?
C44 C45 C46 121.2(5) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
N3 C46 C45 118.0(5) . . ?
N3 C46 C47 113.8(5) . . ?
C45 C46 C47 128.1(5) . . ?
C52 C47 C48 118.7(5) . . ?
C52 C47 C46 125.2(5) . . ?
C48 C47 C46 116.0(5) . . ?
C49 C48 C47 120.1(5) . . ?
C49 C48 Au2 126.2(4) . . ?
C47 C48 Au2 113.7(4) . . ?
C48 C49 C50 120.3(5) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C51 C50 C49 119.9(5) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C51 C52 121.1(5) . . ?
C50 C51 H51 119.5 . . ?
C52 C51 H51 119.5 . . ?
C51 C52 C47 119.7(5) . . ?
C51 C52 N4 117.3(5) . . ?
C47 C52 N4 123.0(5) . . ?
C58 C53 C54 119.3(5) . . ?
C58 C53 N4 121.8(5) . . ?
C54 C53 N4 118.8(5) . . ?
C55 C54 C53 120.3(5) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C54 C55 C56 120.5(5) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 H55 119.7 . . ?
C55 C56 C57 119.1(5) . . ?
C55 C56 H56 120.5 . . ?
C57 C56 H56 120.5 . . ?
C56 C57 C58 120.8(5) . . ?
C56 C57 H57 119.6 . . ?
C58 C57 H57 119.6 . . ?
C57 C58 C53 119.9(5) . . ?
C57 C58 H58 120.1 . . ?
C53 C58 H58 120.1 . . ?
C64 C59 C60 119.3(5) . . ?
C64 C59 N4 121.1(5) . . ?
C60 C59 N4 119.6(5) . . ?
C61 C60 C59 120.7(5) . . ?
C61 C60 H60 119.6 . . ?
C59 C60 H60 119.6 . . ?
C62 C61 C60 120.4(6) . . ?
C62 C61 H61 119.8 . . ?
C60 C61 H61 119.8 . . ?
C61 C62 C63 119.6(5) . . ?
C61 C62 H62 120.2 . . ?
C63 C62 H62 120.2 . . ?
C62 C63 C64 120.1(5) . . ?
C62 C63 H63 119.9 . . ?
C64 C63 H63 119.9 . . ?
C59 C64 C63 119.8(5) . . ?
C59 C64 H64 120.1 . . ?
C63 C64 H64 120.1 . . ?
C66 C65 Au2 175.1(5) . . ?
C65 C66 C67 177.7(6) . . ?
C72 C67 C68 118.2(5) . . ?
C72 C67 C66 121.9(5) . . ?
C68 C67 C66 119.9(5) . . ?
C69 C68 C67 119.8(5) . . ?
C69 C68 H68 120.1 . . ?
C67 C68 H68 120.1 . . ?
C70 C69 C68 121.5(5) . . ?
C70 C69 H69 119.3 . . ?
C68 C69 H69 119.3 . . ?
C71 C70 C69 119.2(5) . . ?
C71 C70 H70 120.4 . . ?
C69 C70 H70 120.4 . . ?
C70 C71 C72 119.9(5) . . ?
C70 C71 H71 120.1 . . ?
C72 C71 H71 120.1 . . ?
C71 C72 C67 121.4(5) . . ?
C71 C72 H72 119.3 . . ?
C67 C72 H72 119.3 . . ?
C74 C73 Au2 170.0(5) . . ?
C73 C74 C75 176.5(6) . . ?
C80 C75 C76 118.0(5) . . ?
C80 C75 C74 120.8(5) . . ?
C76 C75 C74 121.2(5) . . ?
C77 C76 C75 121.3(5) . . ?
C77 C76 H76 119.3 . . ?
C75 C76 H76 119.3 . . ?
C76 C77 C78 120.0(6) . . ?
C76 C77 H77 120.0 . . ?
C78 C77 H77 120.0 . . ?
C77 C78 C79 119.8(5) . . ?
C77 C78 H78 120.1 . . ?
C79 C78 H78 120.1 . . ?
C78 C79 C80 120.1(6) . . ?
C78 C79 H79 120.0 . . ?
C80 C79 H79 120.0 . . ?
C79 C80 C75 120.8(5) . . ?
C79 C80 H80 119.6 . . ?
C75 C80 H80 119.6 . . ?

_refine_diff_density_max         1.096
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.154



