# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_ldb_au(meim)2f2+2tmsntf
_database_code_depnum_ccdc_archive 'CCDC 2331657'
loop_
_audit_author_name
_audit_author_address
'Keith White'
;La Trobe University
Australia
;
_audit_update_record             
;
2024-02-07 deposited with the CCDC.	2024-04-24 downloaded from the CCDC.
;
_audit_creation_date             2024-01-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H18 Au N6, 3(B F4), 2[C2H3N]'
_chemical_formula_sum            'C16 H24 Au B3 F12 N8'
_chemical_formula_weight         785.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.3073(3)
_cell_length_b                   15.7110(2)
_cell_length_c                   22.0225(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.885(2)
_cell_angle_gamma                90
_cell_volume                     5217.63(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    27058
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      70.8910
_cell_measurement_theta_min      4.0640
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.628
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.001
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3024
_exptl_crystal_recrystallization_method 
'Grown in 1:1 CD3CN/CDCl3, in vapour diffusion with pentane as antisolvent'
_exptl_crystal_size_max          0.126
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.091
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            51777
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.412
_diffrn_reflns_theta_min         4.063
_diffrn_ambient_temperature      179.99
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -91.00  -9.00   0.50    1.80    --  -38.50 132.00  18.00  164
  2  ω    -94.00 -14.00   0.50    1.80    --  -38.50 138.00-165.00  160
  3  ω     31.00  95.00   0.50    1.80    --   42.60-132.00 -51.00  128
  4  ω     35.00  98.00   0.50    1.80    --   42.60-138.00 132.00  126
  5  ω     37.00 121.00   0.50    7.22    --  100.00-138.00 132.00  168
  6  ω     95.00 163.00   0.50    7.22    --  100.00 132.00  18.00  136
  7  ω     91.00 163.00   0.50    7.22    --  100.00 138.00-165.00  144
  8  ω     37.00 117.00   0.50    7.22    --  100.00-132.00 -51.00  160
  9  ω    -49.00  31.00   0.50    1.80    --  -38.50  21.00 150.00  160
 10  ω   -112.00 -15.00   0.50    1.80    --  -38.50 -11.00  60.00  194
 11  ω   -101.00 -24.00   0.50    1.80    --  -38.50 -46.00  62.04  154
 12  ω   -101.00 -21.00   0.50    1.80    --  -38.50 -54.00-150.00  160
 13  ω    -52.00  24.00   0.50    1.80    --  -38.50  43.00  30.00  152
 14  ω   -103.00 -16.00   0.50    1.80    --  -38.50 -72.00 -98.18  174
 15  ω    -56.00  25.00   0.50    1.80    --  -38.50  54.00-120.00  162
 16  ω     35.00  98.00   0.50    1.80    --   42.60-138.00-180.00  126
 17  ω     29.00 105.00   0.50    1.80    --   42.60  43.00-150.00  152
 18  ω    -23.00  51.00   0.50    1.80    --   42.60 -32.00  60.00  148
 19  ω     35.00  98.00   0.50    1.80    --   42.60-138.00-150.00  126
 20  ω      8.00  79.00   0.50    1.80    --   42.60-104.00 -30.00  142
 21  ω     34.00 108.00   0.50    1.80    --   42.60  32.00-150.00  148
 22  ω     32.00 112.00   0.50    1.80    --   42.60  21.00   0.00  160
 23  ω    -21.00  63.00   0.50    1.80    --   42.60 -65.00 -30.00  168
 24  ω    105.00 170.00   0.50    7.22    --  100.00  96.00   0.00  130
 25  ω     87.00 164.00   0.50    7.22    --  100.00 145.00 150.00  154
 26  ω     30.00 106.00   0.50    7.22    --  100.00 -96.00 -60.00  152
 27  ω     35.00 109.00   0.50    7.22    --  100.00-117.00   0.00  148
 28  ω     37.00 119.00   0.50    7.22    --  100.00 -59.00 150.00  164
 29  ω     84.00 163.00   0.50    7.22    --  100.00  50.00-180.00  158
 30  ω     87.00 164.00   0.50    7.22    --  100.00 145.00   0.00  154
 31  ω     35.00 109.00   0.50    7.22    --  100.00 -33.00 -90.00  148
 32  ω     35.00 109.00   0.50    7.22    --  100.00-117.00 120.00  148
 33  ω     91.00 165.00   0.50    7.22    --  100.00  33.00-120.00  148
 34  ω     36.00 122.00   0.50    7.22    --  100.00 -68.00  90.00  172
 35  ω     87.00 163.00   0.50    7.22    --  100.00  42.00 -60.00  152
 36  ω    102.00 165.00   0.50    7.22    --  100.00 117.00-180.00  126
 37  ω     37.00 113.00   0.50    7.22    --  100.00 -42.00 120.00  152
 38  ω     38.00 126.00   0.50    7.22    --  100.00-145.00 -90.00  176
 39  ω    105.00 170.00   0.50    7.22    --  100.00  96.00 150.00  130
 40  ω    104.00 165.00   0.50    7.22    --  100.00  77.00 120.00  122
 41  ω     35.00 109.00   0.50    7.22    --  100.00-117.00 -60.00  148
 42  ω     30.00 106.00   0.50    7.22    --  100.00 -96.00 120.00  152
 43  ω    104.00 165.00   0.50    7.22    --  100.00  77.00  60.00  122
 44  ω     29.00 114.00   0.50    7.22    --  100.00 -17.00   0.00  170
 45  ω     35.00 109.00   0.50    7.22    --  100.00-117.00-120.00  148
 46  ω     82.00 163.00   0.50    7.22    --  100.00  59.00 150.00  162
 47  ω     30.00 106.00   0.50    7.22    --  100.00 -96.00   0.00  152
 48  ω     37.00 119.00   0.50    7.22    --  100.00 -59.00  60.00  164
 49  ω     30.00 106.00   0.50    7.22    --  100.00 -96.00-150.00  152
 50  ω     35.00 109.00   0.50    7.22    --  100.00 -33.00 -30.00  148
 51  ω     35.00 109.00   0.50    7.22    --  100.00 -33.00  30.00  148
 52  ω     35.00 109.00   0.50    7.22    --  100.00-117.00  30.00  148
 53  ω    105.00 170.00   0.50    7.22    --  100.00  96.00 120.00  130
 54  ω     38.00 126.00   0.50    7.22    --  100.00-145.00-180.00  176
 55  ω     29.00 114.00   0.50    7.22    --  100.00 -17.00-150.00  170
 56  ω    105.00 170.00   0.50    7.22    --  100.00  96.00-120.00  130
 57  ω     37.00 119.00   0.50    7.22    --  100.00 -59.00  30.00  164
 58  ω     32.00 109.00   0.50    7.22    --  100.00 -25.00-150.00  154
 59  ω     30.00 106.00   0.50    7.22    --  100.00 -96.00  30.00  152
 60  ω     37.00 119.00   0.50    7.22    --  100.00 -59.00 -90.00  164
 61  ω     36.00 122.00   0.50    7.22    --  100.00 -68.00 150.00  172
 62  ω     36.00 126.00   0.50    7.22    --  100.00 -77.00-150.00  180
 63  ω     56.00 148.00   0.50    7.22    --  100.00-175.00 167.76  184
 64  ω    106.00 153.00   0.50    7.22    --  100.00  77.00 -90.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4808
_reflns_number_total             5065
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         5065
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0358P)²+8.0444P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0856
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N6-C7 \\sim N6-C7A
 with sigma of 0.02
 N2-C5 \\sim N2-C5A
 with sigma of 0.02
 C7-C5 \\sim C7A-C5A
 with sigma of 0.02
 N6-C5 \\sim N6-C5A
 with sigma of 0.04
 N2-C7 \\sim N2-C7A
 with sigma of 0.04
3. Others
 Sof(C7A)=Sof(H7A)=Sof(C5A)=Sof(H5A)=1-FVAR(1)
 Sof(C7)=Sof(H7)=Sof(C5)=Sof(H5)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C1(H1), C6(H6), C3(H3), C7(H7), C5(H5), C7A(H7A), C5A(H5A)
4.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C10(H10A,H10B,H10C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.33361(2) 0.63787(2) 0.39506(2) 0.0459(3) Uani 1 1 d . . . . .
F11 F 0.1215(3) 0.3241(2) 0.4436(2) 0.0829(11) Uani 1 1 d . . . . .
F8 F 0.3225(3) 0.6154(3) 0.52490(19) 0.0972(13) Uani 1 1 d . . . . .
F1 F 0.2748(3) 0.6493(3) 0.2659(2) 0.0872(11) Uani 1 1 d . . . . .
F3 F 0.1831(3) 0.6741(2) 0.17565(17) 0.0840(11) Uani 1 1 d . . . . .
N1 N 0.3398(2) 0.7640(2) 0.4059(2) 0.0486(9) Uani 1 1 d . . . . .
F10 F 0.0741(2) 0.4032(3) 0.5168(2) 0.0852(11) Uani 1 1 d . . . . .
N4 N 0.2061(3) 0.6388(2) 0.3969(2) 0.0510(10) Uani 1 1 d . . . . .
F9 F 0.2194(2) 0.3989(3) 0.5125(2) 0.0910(12) Uani 1 1 d . . . . .
F4 F 0.1368(3) 0.5965(3) 0.2508(2) 0.0979(13) Uani 1 1 d . . . . .
N3 N 0.4597(3) 0.6386(2) 0.3868(2) 0.0568(11) Uani 1 1 d . . . . .
N6 N 0.3351(3) 0.3776(3) 0.4057(2) 0.0521(10) Uani 1 1 d D . . . .
N2 N 0.3284(3) 0.5110(2) 0.3844(2) 0.0514(9) Uani 1 1 d D . . . .
F12 F 0.1223(4) 0.4669(2) 0.4385(2) 0.1071(15) Uani 1 1 d . . . . .
F2 F 0.1567(3) 0.7375(3) 0.2632(2) 0.1011(14) Uani 1 1 d . . . . .
N5 N 0.3165(3) 0.8976(3) 0.3898(2) 0.0571(11) Uani 1 1 d . . . . .
F5 F 0.4618(3) 0.6215(4) 0.5164(2) 0.1153(17) Uani 1 1 d . . . . .
C2 C 0.2883(3) 0.8206(3) 0.3726(3) 0.0537(11) Uani 1 1 d . . . . .
H2 H 0.239127 0.807752 0.341420 0.064 Uiso 1 1 calc R U . . .
C11 C 0.1308(4) 0.6364(3) 0.3881(3) 0.0551(12) Uani 1 1 d . . . . .
F7 F 0.4229(4) 0.5338(3) 0.5837(3) 0.133(2) Uani 1 1 d . . . . .
F6 F 0.4187(4) 0.6716(4) 0.6006(3) 0.144(2) Uani 1 1 d . . . . .
C8 C 0.3480(4) 0.2978(3) 0.4406(3) 0.0656(14) Uani 1 1 d . . . . .
H8A H 0.379754 0.309279 0.482288 0.098 Uiso 1 1 calc R U . . .
H8B H 0.382647 0.258185 0.419800 0.098 Uiso 1 1 calc R U . . .
H8C H 0.290136 0.272451 0.442880 0.098 Uiso 1 1 calc R U . . .
C1 C 0.4036(4) 0.8077(3) 0.4458(3) 0.0623(13) Uani 1 1 d . . . . .
H1 H 0.449733 0.783532 0.475058 0.075 Uiso 1 1 calc R U . . .
C9 C 0.5300(4) 0.6440(3) 0.3788(3) 0.0604(13) Uani 1 1 d . . . . .
C6 C 0.3490(4) 0.4550(3) 0.4279(3) 0.0607(13) Uani 1 1 d . . . . .
H6 H 0.370869 0.468144 0.469832 0.073 Uiso 1 1 calc R U . . .
C3 C 0.3881(4) 0.8916(3) 0.4351(3) 0.0653(14) Uani 1 1 d . . . . .
H3 H 0.421140 0.937557 0.455647 0.078 Uiso 1 1 calc R U . . .
C12 C 0.0355(4) 0.6341(4) 0.3762(4) 0.0727(17) Uani 1 1 d . . . . .
H12A H 0.015395 0.584274 0.350834 0.109 Uiso 1 1 calc R U . . .
H12B H 0.012703 0.685961 0.354333 0.109 Uiso 1 1 calc R U . . .
H12C H 0.013491 0.630465 0.415361 0.109 Uiso 1 1 calc R U . . .
C10 C 0.6204(4) 0.6525(4) 0.3691(4) 0.0754(17) Uani 1 1 d . . . . .
H10A H 0.625177 0.632056 0.327780 0.113 Uiso 1 1 calc R U . . .
H10B H 0.659442 0.618712 0.399982 0.113 Uiso 1 1 calc R U . . .
H10C H 0.638104 0.712456 0.373053 0.113 Uiso 1 1 calc R U . . .
C4 C 0.2776(5) 0.9776(4) 0.3630(4) 0.0795(18) Uani 1 1 d . . . . .
H4A H 0.309463 0.996482 0.330456 0.119 Uiso 1 1 calc R U . . .
H4B H 0.282425 1.021255 0.395241 0.119 Uiso 1 1 calc R U . . .
H4C H 0.215001 0.968470 0.345591 0.119 Uiso 1 1 calc R U . . .
B2 B 0.4066(4) 0.6112(4) 0.5584(3) 0.0596(14) Uani 1 1 d . . . . .
B1 B 0.1879(5) 0.6649(4) 0.2376(3) 0.0637(15) Uani 1 1 d . . . . .
C7 C 0.2850(14) 0.3844(6) 0.3495(6) 0.061(4) Uani 0.56(4) 1 d D . P A 1
H7 H 0.258985 0.338957 0.324209 0.074 Uiso 0.56(4) 1 calc R U P A 1
B3 B 0.1351(4) 0.3982(4) 0.4772(4) 0.0636(16) Uani 1 1 d . . . . .
C5 C 0.2786(15) 0.4677(6) 0.3358(7) 0.065(4) Uani 0.56(4) 1 d D . P A 1
H5 H 0.245859 0.492323 0.299485 0.078 Uiso 0.56(4) 1 calc R U P A 1
C7A C 0.332(3) 0.3862(9) 0.3443(6) 0.078(7) Uani 0.44(4) 1 d D . P A 2
H7A H 0.329270 0.340769 0.315567 0.094 Uiso 0.44(4) 1 calc R U P A 2
C5A C 0.332(3) 0.4694(8) 0.3303(6) 0.078(8) Uani 0.44(4) 1 d D . P A 2
H5A H 0.334470 0.494090 0.291254 0.094 Uiso 0.44(4) 1 calc R U P A 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 N1 1.997(4) . ?
Au1 N4 1.959(4) . ?
Au1 N3 1.969(5) . ?
Au1 N2 2.006(4) . ?
F11 B3 1.375(8) . ?
F8 B2 1.371(8) . ?
F1 B1 1.390(8) . ?
F3 B1 1.362(8) . ?
N1 C2 1.322(6) . ?
N1 C1 1.379(7) . ?
F10 B3 1.384(8) . ?
N4 C11 1.137(7) . ?
F9 B3 1.386(8) . ?
F4 B1 1.390(8) . ?
N3 C9 1.123(7) . ?
N6 C8 1.467(6) . ?
N6 C6 1.314(6) . ?
N6 C7 1.345(12) . ?
N6 C7A 1.352(14) . ?
N2 C6 1.299(7) . ?
N2 C5 1.382(11) . ?
N2 C5A 1.368(13) . ?
F12 B3 1.368(8) . ?
F2 B1 1.392(8) . ?
N5 C2 1.319(7) . ?
N5 C3 1.354(8) . ?
N5 C4 1.470(7) . ?
F5 B2 1.366(8) . ?
C2 H2 0.9500 . ?
C11 C12 1.437(8) . ?
F7 B2 1.343(8) . ?
F6 B2 1.318(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C1 H1 0.9500 . ?
C1 C3 1.352(8) . ?
C9 C10 1.442(8) . ?
C6 H6 0.9500 . ?
C3 H3 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C5 1.342(12) . ?
C5 H5 0.9500 . ?
C7A H7A 0.9500 . ?
C7A C5A 1.343(15) . ?
C5A H5A 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
N1 Au1 N2 179.55(17) . . ?
N4 Au1 N1 90.97(15) . . ?
N4 Au1 N3 175.88(19) . . ?
N4 Au1 N2 89.44(16) . . ?
N3 Au1 N1 88.77(15) . . ?
N3 Au1 N2 90.83(16) . . ?
C2 N1 Au1 126.1(4) . . ?
C2 N1 C1 107.9(4) . . ?
C1 N1 Au1 125.7(3) . . ?
C11 N4 Au1 168.8(5) . . ?
C9 N3 Au1 174.6(5) . . ?
C6 N6 C8 126.8(5) . . ?
C6 N6 C7 107.4(6) . . ?
C6 N6 C7A 104.8(8) . . ?
C7 N6 C8 123.7(6) . . ?
C7A N6 C8 126.0(7) . . ?
C6 N2 Au1 125.9(4) . . ?
C6 N2 C5 105.6(6) . . ?
C6 N2 C5A 106.1(7) . . ?
C5 N2 Au1 125.8(5) . . ?
C5A N2 Au1 124.8(7) . . ?
C2 N5 C3 109.3(4) . . ?
C2 N5 C4 125.5(5) . . ?
C3 N5 C4 125.2(5) . . ?
N1 C2 H2 125.6 . . ?
N5 C2 N1 108.9(5) . . ?
N5 C2 H2 125.6 . . ?
N4 C11 C12 179.3(7) . . ?
N6 C8 H8A 109.5 . . ?
N6 C8 H8B 109.5 . . ?
N6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C1 H1 126.5 . . ?
C3 C1 N1 106.9(5) . . ?
C3 C1 H1 126.5 . . ?
N3 C9 C10 178.9(6) . . ?
N6 C6 H6 124.8 . . ?
N2 C6 N6 110.5(5) . . ?
N2 C6 H6 124.8 . . ?
N5 C3 H3 126.5 . . ?
C1 C3 N5 107.0(5) . . ?
C1 C3 H3 126.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C4 H4A 109.5 . . ?
N5 C4 H4B 109.5 . . ?
N5 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
F5 B2 F8 105.2(6) . . ?
F7 B2 F8 110.9(6) . . ?
F7 B2 F5 107.1(6) . . ?
F6 B2 F8 110.5(6) . . ?
F6 B2 F5 111.4(6) . . ?
F6 B2 F7 111.5(7) . . ?
F1 B1 F2 109.4(6) . . ?
F3 B1 F1 110.6(6) . . ?
F3 B1 F4 110.8(6) . . ?
F3 B1 F2 110.8(5) . . ?
F4 B1 F1 107.4(5) . . ?
F4 B1 F2 107.7(6) . . ?
N6 C7 H7 126.5 . . ?
C5 C7 N6 107.0(9) . . ?
C5 C7 H7 126.5 . . ?
F11 B3 F10 109.3(5) . . ?
F11 B3 F9 110.4(5) . . ?
F10 B3 F9 108.1(6) . . ?
F12 B3 F11 109.9(6) . . ?
F12 B3 F10 107.8(5) . . ?
F12 B3 F9 111.3(5) . . ?
N2 C5 H5 126.4 . . ?
C7 C5 N2 107.3(9) . . ?
C7 C5 H5 126.4 . . ?
N6 C7A H7A 125.5 . . ?
C5A C7A N6 109.0(11) . . ?
C5A C7A H7A 125.5 . . ?
N2 C5A H5A 127.3 . . ?
C7A C5A N2 105.3(11) . . ?
C7A C5A H5A 127.3 . . ?

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
Au1 N1 C2 N5 -174.8(3) . . . . ?
Au1 N1 C1 C3 174.9(4) . . . . ?
Au1 N2 C6 N6 177.7(3) . . . . ?
Au1 N2 C5 C7 -172.7(8) . . . . ?
Au1 N2 C5A C7A 176.6(13) . . . . ?
N1 C1 C3 N5 -0.2(7) . . . . ?
N6 C7 C5 N2 1.8(15) . . . . ?
N6 C7A C5A N2 -5(2) . . . . ?
C2 N1 C1 C3 0.3(6) . . . . ?
C2 N5 C3 C1 0.0(6) . . . . ?
C8 N6 C6 N2 -178.2(5) . . . . ?
C8 N6 C7 C5 171.6(10) . . . . ?
C8 N6 C7A C5A -171.2(15) . . . . ?
C1 N1 C2 N5 -0.3(6) . . . . ?
C6 N6 C7 C5 7.4(13) . . . . ?
C6 N6 C7A C5A -8(2) . . . . ?
C6 N2 C5 C7 -10.4(15) . . . . ?
C6 N2 C5A C7A 16(2) . . . . ?
C3 N5 C2 N1 0.2(6) . . . . ?
C4 N5 C2 N1 179.1(5) . . . . ?
C4 N5 C3 C1 -178.9(5) . . . . ?
C7 N6 C6 N2 -14.6(12) . . . . ?
C5 N2 C6 N6 15.5(13) . . . . ?
C7A N6 C6 N2 18.6(19) . . . . ?
C5A N2 C6 N6 -22(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 340 electrons were 
found in a volume of 820Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[C2H3N] per Asymmetric Unit 
which account for 352 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.219 0.250 204.8 84.7 '4 C2H3N'
2 0.000 -0.219 0.750 204.8 84.7 '4 C2H3N'
3 0.500 0.281 0.750 204.8 84.7 '4 C2H3N'
4 0.500 0.719 0.250 204.8 84.7 '4 C2H3N'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_ldb_au(meim)2(mecn)2-3bf4+2mes
_database_code_depnum_ccdc_archive 'CCDC 2331658'
loop_
_audit_author_name
_audit_author_address
'Keith White'
;La Trobe University
Australia
;
_audit_update_record             
;
2024-02-07 deposited with the CCDC.	2024-04-24 downloaded from the CCDC.
;
_audit_creation_date             2024-01-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H26 Au N5, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C21 H29 Au B2 F8 N6'
_chemical_formula_weight         736.09
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Au1 N4 C19 H27 B F12'
_chemical_oxdiff_usercomment     
'Clear plate crystals grown from MeCN/CHCl3/Pentane - assumed Au1 but magic button suggests [Au(MeIm)2(Mes)(MeCN)]2BF4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.40830(10)
_cell_length_b                   19.4220(2)
_cell_length_c                   15.7483(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.4730(10)
_cell_angle_gamma                90
_cell_volume                     2798.46(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    35825
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      70.8930
_cell_measurement_theta_min      3.6450
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.565
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1432
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -10 5 0.0381
1 12 -4 0.0192
6 4 -5 0.1030
-1 -8 -7 0.0505
-1 -12 3 0.0395
1 0 10 0.0246
1 10 6 0.0339
-1 -2 -9 0.0510
-4 -9 5 0.0339
-1 12 -3 0.0294
3 -11 1 0.0407

_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.9934 -9.9837 4.7855 -0.0843 -0.3576 0.9301
0.9101 11.6222 -3.9093 0.0008 0.0091 -1.0000
5.5174 4.2548 -4.7770 0.1963 0.8232 -0.5327
-1.1103 -7.5449 -7.3278 0.9284 -0.2226 0.2975
-0.9519 -12.0249 2.9258 0.1035 -0.0259 0.9943
0.5207 -0.2398 9.6975 -0.9062 0.2165 0.3631
1.2114 9.6869 5.5841 -0.8316 0.1997 -0.5182
-0.7350 -2.2352 -9.4228 0.9584 -0.2292 -0.1701
-3.8317 -8.7649 4.9782 -0.1195 -0.5043 0.8552
-0.7912 11.8322 -2.8713 -0.0642 -0.2624 -0.9628
2.5896 -10.9771 1.4662 0.1297 0.5369 0.8336

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            55968
_diffrn_reflns_point_group_measured_fraction_full 0.858
_diffrn_reflns_point_group_measured_fraction_max 0.848
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.356
_diffrn_reflns_theta_min         3.675
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -105.00 -30.00   0.50    3.95    --  -38.50 -30.00 115.00  150
  2  ω    -46.00  28.00   0.50    3.95    --  -38.50  30.00 -83.00  148
  3  ω    -24.00  51.00   0.50    3.95    --   42.60 -30.00 115.00  150
  4  ω     35.00 109.00   0.50    3.95    --   42.60  30.00 -83.00  148
  5  ω     92.00 166.00   0.50   15.81    --  100.00  30.00 -83.00  148
  6  ω     34.00 108.00   0.50   15.81    --  100.00 -30.00 115.00  148
  7  ω   -102.00 -18.00   0.50    3.95    --  -38.50 -65.00 -60.00  168
  8  ω    -47.00  27.00   0.50    3.95    --  -38.50  32.00   0.00  148
  9  ω    -56.00  25.00   0.50    3.95    --  -38.50  54.00 150.00  162
 10  ω   -108.00 -28.00   0.50    3.95    --  -38.50 -21.00 -30.00  160
 11  ω   -101.00 -21.00   0.50    3.95    --  -38.50 -54.00 -30.00  160
 12  ω    -52.00  24.00   0.50    3.95    --  -38.50  43.00 120.00  152
 13  ω   -102.00 -16.00   0.50    3.95    --  -38.50 -70.00  34.13  172
 14  ω   -112.00 -15.00   0.50    3.95    --  -38.50 -11.00   0.00  194
 15  ω   -103.00 -15.00   0.50    3.95    --  -38.50 -74.00 -92.57  176
 16  ω    -64.00  26.00   0.50    3.95    --  -38.50  77.00  30.00  180
 17  ω      8.00  79.00   0.50    3.95    --   42.60-104.00 120.00  142
 18  ω     35.00  98.00   0.50    3.95    --   42.60-138.00 -60.00  126
 19  ω      8.00  79.00   0.50    3.95    --   42.60-104.00  30.00  142
 20  ω     35.00  98.00   0.50    3.95    --   42.60-138.00-150.00  126
 21  ω     34.00 108.00   0.50    3.95    --   42.60  32.00  90.00  148
 22  ω     20.00 107.00   0.50    3.95    --   42.60  74.00-152.82  174
 23  ω     35.00  98.00   0.50    3.95    --   42.60-138.00   0.00  126
 24  ω     35.00  98.00   0.50    3.95    --   42.60-138.00 -90.00  126
 25  ω     35.00 109.00   0.50   15.81    --  100.00-117.00 -90.00  148
 26  ω     86.00 171.00   0.50   15.81    --  100.00  17.00-180.00  170
 27  ω    105.00 170.00   0.50   15.81    --  100.00  96.00 -60.00  130
 28  ω     87.00 163.00   0.50   15.81    --  100.00  42.00  60.00  152
 29  ω     37.00 113.00   0.50   15.81    --  100.00 -42.00  30.00  152
 30  ω     70.00 175.00   0.50   15.81    --  100.00   8.00  30.00  210
 31  ω     36.00 122.00   0.50   15.81    --  100.00 -68.00 -30.00  172
 32  ω     30.00 106.00   0.50   15.81    --  100.00 -96.00-150.00  152
 33  ω    102.00 165.00   0.50   15.81    --  100.00 117.00-180.00  126
 34  ω     34.00 128.00   0.50   15.81    --  100.00 -87.00   0.00  188
 35  ω     30.00 106.00   0.50   15.81    --  100.00 -96.00-180.00  152
 36  ω     35.00 109.00   0.50   15.81    --  100.00-117.00   0.00  148
 37  ω    105.00 170.00   0.50   15.81    --  100.00  96.00-180.00  130
 38  ω     37.00 119.00   0.50   15.81    --  100.00 -59.00-150.00  164
 39  ω     30.00 106.00   0.50   15.81    --  100.00 -96.00   0.00  152
 40  ω     34.00 108.00   0.50   15.81    --  100.00-111.00-178.65  148
 41  ω     35.00 109.00   0.50   15.81    --  100.00 -33.00-180.00  148
 42  ω     70.00 175.00   0.50   15.81    --  100.00   8.00 -60.00  210
 43  ω     35.00 126.00   0.50   15.81    --  100.00 -81.00 106.65  182
 44  ω     35.00 109.00   0.50   15.81    --  100.00-117.00 -30.00  148
 45  ω     37.00 118.00   0.50   15.81    --  100.00 -52.00  12.99  162
 46  ω     36.00 122.00   0.50   15.81    --  100.00 -68.00  60.00  172
 47  ω     91.00 168.00   0.50   15.81    --  100.00  25.00 120.00  154
 48  ω     38.00 126.00   0.50   15.81    --  100.00-145.00 150.00  176
 49  ω     94.00 165.00   0.50   15.81    --  100.00  33.00 -60.00  142
 50  ω     35.00  64.00   0.50   15.81    --  100.00-117.00-120.00   58
 51  ω     76.00 103.00   0.50   15.81    --  100.00-117.00-120.00   54
 52  ω     35.00 112.00   0.50   15.81    --  100.00 -17.00-120.00  154
 53  ω     70.00 114.00   0.50   15.81    --  100.00 -59.00 120.00   88
 54  ω     77.00 116.00   0.50   15.81    --  100.00 -50.00-150.00   78
 55  ω     30.00 111.00   0.50   15.81    --  100.00 -17.00   0.00  162
 56  ω     81.00 125.00   0.50   15.81    --  100.00-145.00-150.00   88
 57  ω     48.00  80.00   0.50   15.81    --  100.00 -96.00  60.00   64
 58  ω     40.00  69.00   0.50   15.81    --  100.00 -57.00-113.96   58
 59  ω    117.00 142.00   0.50   15.81    --  100.00   8.00 120.00   50
 60  ω     85.00 112.00   0.50   15.81    --  100.00 -42.00 -90.00   54
 61  ω    117.00 143.00   0.50   15.81    --  100.00 117.00-120.00   52
 62  ω     70.00  95.00   0.50   15.81    --  100.00   8.00 120.00   50
 63  ω     92.00 119.00   0.50   15.81    --  100.00 -59.00 -90.00   54
 64  ω     45.00  71.00   0.50   15.81    --  100.00 -59.00 -90.00   52
 65  ω     94.00 163.00   0.50   15.81    --  100.00  42.00-180.00  138
 66  ω    123.00 169.00   0.50   15.81    --  100.00  96.00 150.00   92
 67  ω     38.00  69.00   0.50   15.81    --  100.00 -42.00 -90.00   62
 68  ω    113.00 139.00   0.50   15.81    --  100.00 117.00 120.00   52
 69  ω     82.00 108.00   0.50   15.81    --  100.00-111.00 -65.07   52
 70  ω     43.00  99.00   0.50   15.81    --  100.00-117.00 -60.00  112
 71  ω     36.00  78.00   0.50   15.81    --  100.00-117.00 120.00   84
 72  ω     84.00 109.00   0.50   15.81    --  100.00-117.00 120.00   50
 73  ω     55.00  80.00   0.50   15.81    --  100.00 -42.00 150.00   50
 74  ω     70.00  97.00   0.50   15.81    --  100.00-107.00 -30.23   54
 75  ω    130.00 156.00   0.50   15.81    --  100.00  77.00 -90.00   52
 76  ω     78.00 110.00   0.50   15.81    --  100.00 -57.00-113.96   64
 77  ω     38.00  74.00   0.50   15.81    --  100.00-145.00 -90.00   72
 78  ω    100.00 126.00   0.50   15.81    --  100.00-145.00 -90.00   52
 79  ω     50.00  76.00   0.50   15.81    --  100.00 -87.00-150.00   52
 80  ω     30.00 100.00   0.50   15.81    --  100.00 -96.00 150.00  140
 81  ω     98.00 126.00   0.50   15.81    --  100.00-145.00  90.00   56
 82  ω     39.00  65.00   0.50   15.81    --  100.00-145.00  90.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0222012000
_diffrn_orient_matrix_UB_12      -0.0294723000
_diffrn_orient_matrix_UB_13      -0.0929873000
_diffrn_orient_matrix_UB_21      0.1666626000
_diffrn_orient_matrix_UB_22      -0.0078308000
_diffrn_orient_matrix_UB_23      0.0131836000
_diffrn_orient_matrix_UB_31      -0.0088293000
_diffrn_orient_matrix_UB_32      -0.0732022000
_diffrn_orient_matrix_UB_33      0.0361078000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.650
_reflns_Friedel_fraction_full    0.708
_reflns_Friedel_fraction_max     0.690
_reflns_number_gt                8851
_reflns_number_total             9233
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 40.53 (release 29-04-2019))'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.409
_refine_diff_density_min         -1.979
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details 
;
 Flack x determined using 3307 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         9233
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0374
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0730P)²+0.6736P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.0988
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C15(H15), C16(H16), C12(H12), C33(H33), C34(H34), C11(H11), C14(H14),
 C29(H29), C24(H24), C30(H30), C4(H4), C31(H31), C10(H10), C35(H35), C23(H23)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C32(H32A,H32B,H32C), C38(H38A,H38B,H38C), C27(H27A,H27B,
 H27C), C19(H19A,H19B,H19C), C36(H36A,H36B,H36C), C7(H7A,H7B,H7C), C9(H9A,H9B,
 H9C), C17(H17A,H17B,H17C), C13(H13A,H13B,H13C), C26(H26A,H26B,H26C), C42(H42A,
 H42B,H42C), C28(H28A,H28B,H28C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.79928(4) 0.48367(2) 0.44220(2) 0.03936(11) Uani 1 1 d . . . . .
Au2 Au 0.47604(4) 0.37696(2) 0.87763(2) 0.04274(11) Uani 1 1 d . . . . .
F16 F 0.5294(8) 0.2677(5) 0.7278(7) 0.078(2) Uani 1 1 d . . . . .
F10 F 1.1296(12) 0.3271(6) 0.5844(6) 0.100(3) Uani 1 1 d . . . . .
F9 F 1.0962(14) 0.3589(7) 0.4457(7) 0.118(4) Uani 1 1 d . . . . .
N2 N 0.6150(9) 0.4260(5) 0.4234(6) 0.0450(18) Uani 1 1 d . . . . .
N8 N 0.4193(9) 0.4133(5) 0.7465(5) 0.0457(19) Uani 1 1 d . . . . .
N5 N 0.4720(10) 0.3423(5) 0.4408(6) 0.051(2) Uani 1 1 d . . . . .
N6 N 0.2969(10) 0.3156(5) 0.8533(6) 0.050(2) Uani 1 1 d . . . . .
C5 C 0.6300(13) 0.6092(5) 0.2214(7) 0.052(3) Uani 1 1 d . . . . .
H5 H 0.577994 0.651443 0.210991 0.063 Uiso 1 1 calc R U . . .
N3 N 0.8677(9) 0.4512(5) 0.5723(6) 0.047(2) Uani 1 1 d . . . . .
N4 N 1.1460(10) 0.6161(5) 0.5159(8) 0.060(3) Uani 1 1 d . . . . .
N7 N 0.6556(10) 0.4380(5) 0.9045(6) 0.050(2) Uani 1 1 d . . . . .
N1 N 0.9797(9) 0.5431(5) 0.4584(6) 0.0453(18) Uani 1 1 d . . . . .
C15 C 0.6098(11) 0.3656(6) 0.4649(7) 0.047(2) Uani 1 1 d . . . . .
H15 H 0.688964 0.343707 0.504054 0.056 Uiso 1 1 calc R U . . .
F1 F 0.7777(11) 0.5981(6) 0.6174(9) 0.115(4) Uani 1 1 d . . . . .
F4 F 0.6507(10) 0.5281(5) 0.6841(6) 0.084(2) Uani 1 1 d . . . . .
C37 C 0.3837(12) 0.4336(6) 0.6789(8) 0.052(2) Uani 1 1 d . . . . .
N10 N 0.7915(12) 0.5256(6) 0.8955(7) 0.060(2) Uani 1 1 d . . . . .
C1 C 0.7379(10) 0.5199(5) 0.3175(6) 0.040(2) Uani 1 1 d . . . . .
C2 C 0.7760(10) 0.4844(6) 0.2506(6) 0.047(2) Uani 1 1 d . . . . .
C21 C 0.5963(12) 0.2817(6) 1.0221(7) 0.050(2) Uani 1 1 d . . . . .
C6 C 0.6670(13) 0.5759(6) 0.1520(7) 0.055(3) Uani 1 1 d . . . . .
F13 F 0.6806(17) 0.3084(11) 0.6488(7) 0.188(9) Uani 1 1 d . . . . .
F2 F 0.6152(16) 0.6419(7) 0.6824(8) 0.128(5) Uani 1 1 d . . . . .
C16 C 0.3908(12) 0.3881(7) 0.3835(8) 0.058(3) Uani 1 1 d . . . . .
H16 H 0.289540 0.384366 0.356829 0.069 Uiso 1 1 calc R U . . .
C12 C 1.1816(13) 0.5926(8) 0.4429(9) 0.065(3) Uani 1 1 d . . . . .
H12 H 1.263862 0.606058 0.421515 0.077 Uiso 1 1 calc R U . . .
C20 C 0.5213(12) 0.3431(6) 1.0017(6) 0.048(2) Uani 1 1 d . . . . .
C8 C 0.6294(15) 0.6232(7) 0.3806(8) 0.060(3) Uani 1 1 d . . . . .
H8A H 0.589856 0.591934 0.418264 0.089 Uiso 1 1 calc R U . . .
H8B H 0.556410 0.658420 0.356813 0.089 Uiso 1 1 calc R U . . .
H8C H 0.717901 0.645361 0.414850 0.089 Uiso 1 1 calc R U . . .
C33 C 0.7946(11) 0.4218(8) 0.9522(8) 0.054(3) Uani 1 1 d . . . . .
H33 H 0.824350 0.380635 0.983915 0.065 Uiso 1 1 calc R U . . .
N9 N 0.1274(10) 0.2490(5) 0.7808(7) 0.051(2) Uani 1 1 d . . . . .
C3 C 0.6663(11) 0.5829(5) 0.3067(7) 0.048(2) Uani 1 1 d . . . . .
C34 C 0.6602(12) 0.5008(5) 0.8723(7) 0.048(2) Uani 1 1 d . . . . .
H34 H 0.578881 0.524259 0.837215 0.058 Uiso 1 1 calc R U . . .
F14 F 0.7698(11) 0.2837(7) 0.7831(6) 0.110(4) Uani 1 1 d . . . . .
F3 F 0.5397(13) 0.5849(8) 0.5616(7) 0.130(5) Uani 1 1 d . . . . .
C11 C 1.0237(13) 0.5859(7) 0.5246(9) 0.061(3) Uani 1 1 d . . . . .
H11 H 0.975990 0.593626 0.570681 0.073 Uiso 1 1 calc R U . . .
C32 C 0.0455(14) 0.2032(8) 0.7113(10) 0.074(4) Uani 1 1 d . . . . .
H32A H 0.085635 0.207233 0.659441 0.111 Uiso 1 1 calc R U . . .
H32B H -0.057762 0.216562 0.696522 0.111 Uiso 1 1 calc R U . . .
H32C H 0.054435 0.155441 0.732027 0.111 Uiso 1 1 calc R U . . .
C14 C 0.4806(11) 0.4398(7) 0.3718(7) 0.053(3) Uani 1 1 d . . . . .
H14 H 0.454708 0.478558 0.334506 0.063 Uiso 1 1 calc R U . . .
F12 F 0.9070(10) 0.3173(7) 0.4914(11) 0.143(6) Uani 1 1 d . . . . .
C38 C 0.3357(19) 0.4600(8) 0.5932(9) 0.083(5) Uani 1 1 d . . . . .
H38A H 0.261675 0.429253 0.558841 0.124 Uiso 1 1 calc R U . . .
H38B H 0.418872 0.463306 0.565818 0.124 Uiso 1 1 calc R U . . .
H38C H 0.293330 0.505877 0.595781 0.124 Uiso 1 1 calc R U . . .
C18 C 0.8959(12) 0.4367(5) 0.6453(8) 0.050(2) Uani 1 1 d . . . . .
C27 C 0.3869(16) 0.4486(7) 1.0400(10) 0.067(3) Uani 1 1 d . . . . .
H27A H 0.297252 0.440348 0.994983 0.101 Uiso 1 1 calc R U . . .
H27B H 0.448779 0.481476 1.018045 0.101 Uiso 1 1 calc R U . . .
H27C H 0.361646 0.467455 1.092317 0.101 Uiso 1 1 calc R U . . .
C19 C 0.9396(18) 0.4192(8) 0.7357(9) 0.072(4) Uani 1 1 d . . . . .
H19A H 0.932679 0.369197 0.742463 0.109 Uiso 1 1 calc R U . . .
H19B H 0.875356 0.442261 0.767621 0.109 Uiso 1 1 calc R U . . .
H19C H 1.040711 0.433987 0.759119 0.109 Uiso 1 1 calc R U . . .
C22 C 0.4684(12) 0.3816(7) 1.0626(7) 0.053(2) Uani 1 1 d . . . . .
C29 C 0.2066(14) 0.3014(7) 0.9062(9) 0.059(3) Uani 1 1 d . . . . .
H29 H 0.216951 0.317915 0.964103 0.070 Uiso 1 1 calc R U . . .
C36 C 0.8357(16) 0.5948(8) 0.8713(11) 0.079(4) Uani 1 1 d . . . . .
H36A H 0.748340 0.622423 0.847496 0.118 Uiso 1 1 calc R U . . .
H36B H 0.893430 0.590168 0.827211 0.118 Uiso 1 1 calc R U . . .
H36C H 0.894698 0.617623 0.923197 0.118 Uiso 1 1 calc R U . . .
C24 C 0.4871(15) 0.3531(7) 1.1464(8) 0.062(3) Uani 1 1 d . . . . .
H24 H 0.449286 0.377044 1.188956 0.074 Uiso 1 1 calc R U . . .
F11 F 1.0840(9) 0.2436(5) 0.4819(9) 0.103(4) Uani 1 1 d . . . . .
C30 C 0.2485(10) 0.2826(6) 0.7788(7) 0.047(2) Uani 1 1 d . . . . .
H30 H 0.294015 0.283076 0.730886 0.056 Uiso 1 1 calc R U . . .
C7 C 0.6310(19) 0.6078(7) 0.0618(9) 0.075(4) Uani 1 1 d . . . . .
H7A H 0.686422 0.584281 0.024785 0.113 Uiso 1 1 calc R U . . .
H7B H 0.657287 0.656716 0.066112 0.113 Uiso 1 1 calc R U . . .
H7C H 0.526162 0.603042 0.035976 0.113 Uiso 1 1 calc R U . . .
C9 C 0.8511(14) 0.4146(6) 0.2644(9) 0.060(3) Uani 1 1 d . . . . .
H9A H 0.955566 0.420273 0.267125 0.090 Uiso 1 1 calc R U . . .
H9B H 0.807735 0.383978 0.215783 0.090 Uiso 1 1 calc R U . . .
H9C H 0.838429 0.394481 0.319256 0.090 Uiso 1 1 calc R U . . .
C4 C 0.7383(14) 0.5139(6) 0.1685(7) 0.055(3) Uani 1 1 d . . . . .
H4 H 0.763013 0.490134 0.121229 0.066 Uiso 1 1 calc R U . . .
C31 C 0.0982(13) 0.2596(7) 0.8624(9) 0.059(3) Uani 1 1 d . . . . .
H31 H 0.018932 0.241342 0.883195 0.071 Uiso 1 1 calc R U . . .
C10 C 1.0787(11) 0.5464(7) 0.4058(8) 0.054(3) Uani 1 1 d . . . . .
H10 H 1.074876 0.520994 0.353751 0.065 Uiso 1 1 calc R U . . .
N11 N 0.1849(17) 0.4929(11) 0.2243(10) 0.103(5) Uani 1 1 d . . . . .
F8 F 0.2038(18) 0.4946(7) 0.8487(11) 0.168(7) Uani 1 1 d . . . . .
B1 B 0.6461(15) 0.5881(9) 0.6359(10) 0.061(3) Uani 1 1 d . . . . .
C41 C -0.040(2) 0.7719(13) 0.8507(13) 0.098(5) Uani 1 1 d . . . . .
C17 C 0.4212(14) 0.2766(7) 0.4726(10) 0.065(3) Uani 1 1 d . . . . .
H17A H 0.432539 0.239035 0.433196 0.098 Uiso 1 1 calc R U . . .
H17B H 0.318103 0.280867 0.474230 0.098 Uiso 1 1 calc R U . . .
H17C H 0.479691 0.266699 0.531476 0.098 Uiso 1 1 calc R U . . .
C35 C 0.8797(12) 0.4767(9) 0.9442(8) 0.062(3) Uani 1 1 d . . . . .
H35 H 0.981836 0.480635 0.968139 0.075 Uiso 1 1 calc R U . . .
B3 B 1.0530(14) 0.3118(9) 0.5006(13) 0.071(5) Uani 1 1 d . . . . .
C13 C 1.2291(16) 0.6671(8) 0.5785(14) 0.094(6) Uani 1 1 d . . . . .
H13A H 1.328421 0.650049 0.602149 0.141 Uiso 1 1 calc R U . . .
H13B H 1.180018 0.674075 0.626381 0.141 Uiso 1 1 calc R U . . .
H13C H 1.233501 0.710975 0.548444 0.141 Uiso 1 1 calc R U . . .
F5 F 0.3699(11) 0.5725(8) 0.8414(12) 0.158(7) Uani 1 1 d . . . . .
F6 F 0.1854(16) 0.5946(12) 0.8990(18) 0.238(14) Uani 1 1 d . . . . .
C26 C 0.575(2) 0.2637(9) 1.2613(9) 0.090(5) Uani 1 1 d . . . . .
H26A H 0.608592 0.300735 1.303533 0.135 Uiso 1 1 calc R U . . .
H26B H 0.646771 0.226213 1.271594 0.135 Uiso 1 1 calc R U . . .
H26C H 0.480628 0.246378 1.268244 0.135 Uiso 1 1 calc R U . . .
C25 C 0.5585(17) 0.2914(7) 1.1690(7) 0.067(4) Uani 1 1 d . . . . .
C42 C -0.043(2) 0.7456(9) 0.7644(13) 0.094(5) Uani 1 1 d . . . . .
H42A H -0.047439 0.784196 0.723724 0.141 Uiso 1 1 calc R U . . .
H42B H -0.129247 0.716287 0.744793 0.141 Uiso 1 1 calc R U . . .
H42C H 0.045519 0.718611 0.766117 0.141 Uiso 1 1 calc R U . . .
F7 F 0.1427(15) 0.5781(14) 0.7616(15) 0.244(15) Uani 1 1 d . . . . .
F15 F 0.6897(12) 0.2043(10) 0.6884(18) 0.233(13) Uani 1 1 d . . . . .
B4 B 0.6637(16) 0.2693(9) 0.7114(10) 0.064(3) Uani 1 1 d . . . . .
C39 C 0.1792(19) 0.5393(11) 0.1818(11) 0.087(5) Uani 1 1 d . . . . .
C28 C 0.6596(17) 0.2417(7) 0.9569(9) 0.066(3) Uani 1 1 d . . . . .
H28A H 0.582149 0.231932 0.904872 0.098 Uiso 1 1 calc R U . . .
H28B H 0.701077 0.198337 0.983360 0.098 Uiso 1 1 calc R U . . .
H28C H 0.736404 0.269074 0.940373 0.098 Uiso 1 1 calc R U . . .
N12 N -0.032(2) 0.7893(14) 0.9195(13) 0.139(9) Uani 1 1 d . . . . .
C23 C 0.6107(15) 0.2565(6) 1.1074(9) 0.063(3) Uani 1 1 d . . . . .
H23 H 0.658478 0.213675 1.122774 0.076 Uiso 1 1 calc R U . . .
C40 C 0.169(4) 0.5953(13) 0.1239(16) 0.151(11) Uani 1 1 d . . . . .
H40A H 0.066462 0.610070 0.105551 0.227 Uiso 1 1 calc R U . . .
H40B H 0.203570 0.581240 0.072510 0.227 Uiso 1 1 calc R U . . .
H40C H 0.228495 0.633503 0.153195 0.227 Uiso 1 1 calc R U . . .
B2 B 0.2242(18) 0.5597(9) 0.8322(18) 0.089(6) Uani 1 1 d . . . . .


_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 N2 2.027(9) . ?
Au1 N3 2.097(9) . ?
Au1 N1 2.019(9) . ?
Au1 C1 2.039(8) . ?
Au2 N8 2.128(8) . ?
Au2 N6 2.026(10) . ?
Au2 N7 2.026(9) . ?
Au2 C20 2.011(10) . ?
F16 B4 1.347(15) . ?
F10 B3 1.38(2) . ?
F9 B3 1.38(2) . ?
N2 C15 1.349(14) . ?
N2 C14 1.362(13) . ?
N8 C37 1.111(14) . ?
N5 C15 1.342(13) . ?
N5 C16 1.367(16) . ?
N5 C17 1.489(14) . ?
N6 C29 1.349(15) . ?
N6 C30 1.321(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(16) . ?
C5 C3 1.403(16) . ?
N3 C18 1.152(15) . ?
N4 C12 1.350(19) . ?
N4 C11 1.327(16) . ?
N4 C13 1.486(17) . ?
N7 C33 1.383(14) . ?
N7 C34 1.326(14) . ?
N1 C11 1.322(15) . ?
N1 C10 1.385(13) . ?
C15 H15 0.9500 . ?
F1 B1 1.350(16) . ?
F4 B1 1.386(19) . ?
C37 C38 1.416(17) . ?
N10 C34 1.296(15) . ?
N10 C36 1.484(18) . ?
N10 C35 1.372(18) . ?
C1 C2 1.375(14) . ?
C1 C3 1.388(14) . ?
C2 C9 1.521(16) . ?
C2 C4 1.382(16) . ?
C21 C20 1.384(16) . ?
C21 C28 1.515(17) . ?
C21 C23 1.407(16) . ?
C6 C7 1.514(17) . ?
C6 C4 1.374(18) . ?
F13 B4 1.284(19) . ?
F2 B1 1.35(2) . ?
C16 H16 0.9500 . ?
C16 C14 1.353(17) . ?
C12 H12 0.9500 . ?
C12 C10 1.349(17) . ?
C20 C22 1.396(16) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C3 1.508(16) . ?
C33 H33 0.9500 . ?
C33 C35 1.36(2) . ?
N9 C32 1.479(16) . ?
N9 C30 1.321(14) . ?
N9 C31 1.390(16) . ?
C34 H34 0.9500 . ?
F14 B4 1.350(18) . ?
F3 B1 1.352(18) . ?
C11 H11 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C14 H14 0.9500 . ?
F12 B3 1.352(15) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C18 C19 1.429(18) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 C22 1.511(18) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C22 C24 1.405(16) . ?
C29 H29 0.9500 . ?
C29 C31 1.360(18) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.38(2) . ?
F11 B3 1.403(19) . ?
C30 H30 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C4 H4 0.9500 . ?
C31 H31 0.9500 . ?
C10 H10 0.9500 . ?
N11 C39 1.12(2) . ?
F8 B2 1.31(2) . ?
C41 C42 1.45(3) . ?
C41 N12 1.12(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C35 H35 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
F5 B2 1.368(19) . ?
F6 B2 1.37(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C25 1.524(16) . ?
C25 C23 1.36(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
F7 B2 1.25(3) . ?
F15 B4 1.35(2) . ?
C39 C40 1.41(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C23 H23 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
N2 Au1 N3 91.9(4) . . ?
N2 Au1 C1 90.5(4) . . ?
N1 Au1 N2 178.3(4) . . ?
N1 Au1 N3 89.5(3) . . ?
N1 Au1 C1 88.0(4) . . ?
C1 Au1 N3 177.1(4) . . ?
N6 Au2 N8 90.1(4) . . ?
N7 Au2 N8 91.0(4) . . ?
N7 Au2 N6 178.9(4) . . ?
C20 Au2 N8 177.7(4) . . ?
C20 Au2 N6 88.3(4) . . ?
C20 Au2 N7 90.6(4) . . ?
C15 N2 Au1 122.4(7) . . ?
C15 N2 C14 109.1(9) . . ?
C14 N2 Au1 128.5(8) . . ?
C37 N8 Au2 176.6(10) . . ?
C15 N5 C16 108.7(9) . . ?
C15 N5 C17 123.9(10) . . ?
C16 N5 C17 127.3(9) . . ?
C29 N6 Au2 128.2(8) . . ?
C30 N6 Au2 123.5(7) . . ?
C30 N6 C29 108.2(10) . . ?
C6 C5 H5 118.7 . . ?
C6 C5 C3 122.5(10) . . ?
C3 C5 H5 118.7 . . ?
C18 N3 Au1 174.2(9) . . ?
C12 N4 C13 126.6(12) . . ?
C11 N4 C12 109.3(11) . . ?
C11 N4 C13 124.1(14) . . ?
C33 N7 Au2 128.1(9) . . ?
C34 N7 Au2 123.9(8) . . ?
C34 N7 C33 107.8(11) . . ?
C11 N1 Au1 124.0(8) . . ?
C11 N1 C10 108.2(10) . . ?
C10 N1 Au1 127.8(8) . . ?
N2 C15 H15 126.3 . . ?
N5 C15 N2 107.4(9) . . ?
N5 C15 H15 126.3 . . ?
N8 C37 C38 178.8(15) . . ?
C34 N10 C36 124.8(12) . . ?
C34 N10 C35 108.2(11) . . ?
C35 N10 C36 127.0(11) . . ?
C2 C1 Au1 119.9(7) . . ?
C2 C1 C3 123.7(9) . . ?
C3 C1 Au1 116.2(7) . . ?
C1 C2 C9 122.2(9) . . ?
C1 C2 C4 116.9(11) . . ?
C4 C2 C9 120.9(10) . . ?
C20 C21 C28 122.9(10) . . ?
C20 C21 C23 116.9(11) . . ?
C23 C21 C28 120.2(11) . . ?
C5 C6 C7 120.6(11) . . ?
C4 C6 C5 117.5(11) . . ?
C4 C6 C7 121.9(11) . . ?
N5 C16 H16 126.2 . . ?
C14 C16 N5 107.6(9) . . ?
C14 C16 H16 126.2 . . ?
N4 C12 H12 126.3 . . ?
C10 C12 N4 107.4(10) . . ?
C10 C12 H12 126.3 . . ?
C21 C20 Au2 119.2(8) . . ?
C21 C20 C22 123.1(10) . . ?
C22 C20 Au2 117.6(8) . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
N7 C33 H33 127.0 . . ?
C35 C33 N7 106.0(12) . . ?
C35 C33 H33 127.0 . . ?
C30 N9 C32 125.7(10) . . ?
C30 N9 C31 107.9(10) . . ?
C31 N9 C32 126.3(10) . . ?
C5 C3 C8 120.1(10) . . ?
C1 C3 C5 116.1(10) . . ?
C1 C3 C8 123.7(10) . . ?
N7 C34 H34 124.8 . . ?
N10 C34 N7 110.4(11) . . ?
N10 C34 H34 124.8 . . ?
N4 C11 H11 125.8 . . ?
N1 C11 N4 108.5(12) . . ?
N1 C11 H11 125.8 . . ?
N9 C32 H32A 109.5 . . ?
N9 C32 H32B 109.5 . . ?
N9 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C14 H14 126.4 . . ?
C16 C14 N2 107.1(11) . . ?
C16 C14 H14 126.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N3 C18 C19 176.7(13) . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C22 C27 122.9(10) . . ?
C20 C22 C24 116.6(11) . . ?
C24 C22 C27 120.4(11) . . ?
N6 C29 H29 125.8 . . ?
N6 C29 C31 108.3(11) . . ?
C31 C29 H29 125.8 . . ?
N10 C36 H36A 109.5 . . ?
N10 C36 H36B 109.5 . . ?
N10 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C22 C24 H24 118.9 . . ?
C25 C24 C22 122.1(11) . . ?
C25 C24 H24 118.9 . . ?
N6 C30 H30 125.1 . . ?
N9 C30 N6 109.8(10) . . ?
N9 C30 H30 125.1 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C9 H9A 109.5 . . ?
C2 C9 H9B 109.5 . . ?
C2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C4 H4 118.4 . . ?
C6 C4 C2 123.3(11) . . ?
C6 C4 H4 118.4 . . ?
N9 C31 H31 127.1 . . ?
C29 C31 N9 105.7(10) . . ?
C29 C31 H31 127.1 . . ?
N1 C10 H10 126.7 . . ?
C12 C10 N1 106.6(11) . . ?
C12 C10 H10 126.7 . . ?
F1 B1 F4 109.0(12) . . ?
F1 B1 F3 110.6(13) . . ?
F2 B1 F1 109.4(15) . . ?
F2 B1 F4 109.7(13) . . ?
F2 B1 F3 107.2(14) . . ?
F3 B1 F4 111.0(13) . . ?
N12 C41 C42 176(3) . . ?
N5 C17 H17A 109.5 . . ?
N5 C17 H17B 109.5 . . ?
N5 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N10 C35 H35 126.2 . . ?
C33 C35 N10 107.6(10) . . ?
C33 C35 H35 126.2 . . ?
F10 B3 F9 106.9(12) . . ?
F10 B3 F11 108.5(15) . . ?
F9 B3 F11 112.8(14) . . ?
F12 B3 F10 112.1(15) . . ?
F12 B3 F9 108.7(17) . . ?
F12 B3 F11 107.9(12) . . ?
N4 C13 H13A 109.5 . . ?
N4 C13 H13B 109.5 . . ?
N4 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
C24 C25 C26 119.2(13) . . ?
C23 C25 C24 118.9(11) . . ?
C23 C25 C26 121.9(14) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
F16 B4 F14 112.8(12) . . ?
F16 B4 F15 105.4(13) . . ?
F13 B4 F16 116.7(16) . . ?
F13 B4 F14 108.7(13) . . ?
F13 B4 F15 106.5(18) . . ?
F14 B4 F15 105.9(16) . . ?
N11 C39 C40 177(2) . . ?
C21 C28 H28A 109.5 . . ?
C21 C28 H28B 109.5 . . ?
C21 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21 C23 H23 118.8 . . ?
C25 C23 C21 122.4(12) . . ?
C25 C23 H23 118.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
F8 B2 F5 110.0(16) . . ?
F8 B2 F6 104(2) . . ?
F5 B2 F6 105.6(18) . . ?
F7 B2 F8 111(2) . . ?
F7 B2 F5 116(2) . . ?
F7 B2 F6 109(2) . . ?

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
Au1 N2 C15 N5 177.6(7) . . . . ?
Au1 N2 C14 C16 -177.1(8) . . . . ?
Au1 N1 C11 N4 179.3(7) . . . . ?
Au1 N1 C10 C12 -179.4(8) . . . . ?
Au1 C1 C2 C9 5.9(14) . . . . ?
Au1 C1 C2 C4 -176.3(8) . . . . ?
Au1 C1 C3 C5 177.2(8) . . . . ?
Au1 C1 C3 C8 -1.8(14) . . . . ?
Au2 N6 C29 C31 178.2(8) . . . . ?
Au2 N6 C30 N9 -177.6(7) . . . . ?
Au2 N7 C33 C35 173.9(8) . . . . ?
Au2 N7 C34 N10 -175.4(8) . . . . ?
Au2 C20 C22 C27 -3.4(16) . . . . ?
Au2 C20 C22 C24 173.1(9) . . . . ?
N5 C16 C14 N2 -1.3(14) . . . . ?
N6 C29 C31 N9 0.2(14) . . . . ?
C5 C6 C4 C2 -1.0(19) . . . . ?
N4 C12 C10 N1 0.4(14) . . . . ?
N7 C33 C35 N10 2.2(14) . . . . ?
C15 N2 C14 C16 1.5(14) . . . . ?
C15 N5 C16 C14 0.7(14) . . . . ?
C1 C2 C4 C6 0.4(18) . . . . ?
C2 C1 C3 C5 1.4(16) . . . . ?
C2 C1 C3 C8 -177.6(11) . . . . ?
C21 C20 C22 C27 179.9(12) . . . . ?
C21 C20 C22 C24 -3.6(18) . . . . ?
C6 C5 C3 C1 -2.1(17) . . . . ?
C6 C5 C3 C8 177.0(12) . . . . ?
C16 N5 C15 N2 0.2(13) . . . . ?
C12 N4 C11 N1 0.0(15) . . . . ?
C20 C21 C23 C25 -2.2(19) . . . . ?
C20 C22 C24 C25 2.2(19) . . . . ?
C33 N7 C34 N10 0.3(13) . . . . ?
C3 C5 C6 C7 -177.4(12) . . . . ?
C3 C5 C6 C4 1.9(19) . . . . ?
C3 C1 C2 C9 -178.5(10) . . . . ?
C3 C1 C2 C4 -0.6(16) . . . . ?
C34 N7 C33 C35 -1.5(13) . . . . ?
C34 N10 C35 C33 -2.1(14) . . . . ?
C11 N4 C12 C10 -0.2(15) . . . . ?
C11 N1 C10 C12 -0.4(14) . . . . ?
C32 N9 C30 N6 -176.5(11) . . . . ?
C32 N9 C31 C29 175.8(12) . . . . ?
C14 N2 C15 N5 -1.1(13) . . . . ?
C27 C22 C24 C25 178.8(13) . . . . ?
C22 C24 C25 C26 179.8(14) . . . . ?
C22 C24 C25 C23 -1(2) . . . . ?
C29 N6 C30 N9 1.6(13) . . . . ?
C36 N10 C34 N7 -179.7(12) . . . . ?
C36 N10 C35 C33 178.8(12) . . . . ?
C24 C25 C23 C21 1(2) . . . . ?
C30 N6 C29 C31 -1.1(14) . . . . ?
C30 N9 C31 C29 0.8(14) . . . . ?
C7 C6 C4 C2 178.3(12) . . . . ?
C9 C2 C4 C6 178.2(11) . . . . ?
C31 N9 C30 N6 -1.5(13) . . . . ?
C10 N1 C11 N4 0.2(14) . . . . ?
C17 N5 C15 N2 180.0(11) . . . . ?
C17 N5 C16 C14 -179.1(12) . . . . ?
C35 N10 C34 N7 1.1(13) . . . . ?
C13 N4 C12 C10 179.1(13) . . . . ?
C13 N4 C11 N1 -179.4(12) . . . . ?
C26 C25 C23 C21 -179.8(14) . . . . ?
C28 C21 C20 Au2 6.2(16) . . . . ?
C28 C21 C20 C22 -177.1(12) . . . . ?
C28 C21 C23 C25 178.5(13) . . . . ?
C23 C21 C20 Au2 -173.1(9) . . . . ?
C23 C21 C20 C22 3.6(17) . . . . ?

_olex2_exptl_crystal_mounting_method 
'Mounted on a nylon loop, coated in protective oil'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.568
_oxdiff_exptl_absorpt_empirical_full_min 0.324
