# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_pa167
_database_code_depnum_ccdc_archive 'CCDC 2311517'
loop_
_audit_author_name
_audit_author_address
'Laurens Bourda'
;Ghent University
Belgium
;
_audit_update_record             
;
2023-12-01 deposited with the CCDC.	2024-06-27 downloaded from the CCDC.
;
_audit_creation_date             2023-10-02
_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         'C40 H41 Au F6 N2 O'
_chemical_formula_sum            'C40 H41 Au F6 N2 O'
_chemical_formula_weight         876.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         C40H41Au1F6N2O1
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'
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'

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

_cell_length_a                   11.3889(3)
_cell_length_b                   14.3510(5)
_cell_length_c                   23.1192(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.739(2)
_cell_angle_gamma                90
_cell_volume                     3770.61(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16031
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      28.5650
_cell_measurement_theta_min      2.9380
_shelx_estimated_absorpt_T_max   0.890
_shelx_estimated_absorpt_T_min   0.570
_exptl_absorpt_coefficient_mu    3.964
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            42903
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.646
_diffrn_reflns_theta_min         2.492
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  43.00   1.00   17.50    --   10.01 -77.00 120.00   85
  2  ω     39.00  99.00   1.00   17.50    --   10.01 178.00-180.00   60
  3  ω    -18.00  83.00   1.00   17.50    --   10.01  57.00 -60.00  101
  4  ω    -42.00  21.00   1.00   17.50    --  -11.26 -77.00  30.00   63
  5  ω    -63.00 -26.00   1.00   17.50    --   10.01 -57.00 -30.00   37
  6  ω     37.00  97.00   1.00   17.50    --   10.01-178.00 -30.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0036020000
_diffrn_orient_matrix_UB_12      0.0411527000
_diffrn_orient_matrix_UB_13      0.0167619000
_diffrn_orient_matrix_UB_21      -0.0231665000
_diffrn_orient_matrix_UB_22      -0.0262519000
_diffrn_orient_matrix_UB_23      0.0226629000
_diffrn_orient_matrix_UB_31      0.0578445000
_diffrn_orient_matrix_UB_32      -0.0077369000
_diffrn_orient_matrix_UB_33      0.0122774000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7327
_reflns_number_total             9586
_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 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_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         1.641
_refine_diff_density_min         -1.520
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         9586
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.040
_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)+(0.0218P)²+2.7940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0717
_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 Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C32(H32), C35(H35), C38(H38)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
 C23(H23), C28(H28), C29(H29), C30(H30)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C37(H37A,
 H37B,H37C)
;
_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 0.11238(2) 0.72432(2) 0.41175(2) 0.02409(5) Uani 1 1 d . . . . .
F1 F -0.0154(3) 0.5631(2) 0.28561(12) 0.0681(9) Uani 1 1 d . . . . .
F2 F -0.1932(3) 0.6066(2) 0.28976(12) 0.0713(9) Uani 1 1 d . . . . .
F3 F -0.0959(3) 0.64781(19) 0.21761(10) 0.0590(8) Uani 1 1 d . . . . .
F4 F -0.2302(2) 0.7963(2) 0.30292(11) 0.0674(9) Uani 1 1 d . . . . .
F5 F -0.1137(2) 0.83239(19) 0.23734(9) 0.0482(7) Uani 1 1 d . . . . .
F6 F -0.0771(3) 0.8786(2) 0.32467(12) 0.0789(10) Uani 1 1 d . . . . .
O1 O -0.0426(2) 0.7027(2) 0.36646(11) 0.0416(8) Uani 1 1 d . . . . .
N1 N 0.3016(2) 0.72535(19) 0.50849(11) 0.0180(6) Uani 1 1 d . . . . .
N2 N 0.3669(2) 0.76203(19) 0.42461(11) 0.0183(6) Uani 1 1 d . . . . .
C1 C 0.2674(3) 0.7398(2) 0.45136(15) 0.0213(8) Uani 1 1 d . . . . .
C2 C 0.4221(3) 0.7376(2) 0.51653(14) 0.0194(7) Uani 1 1 d . . . . .
C3 C 0.4629(3) 0.7614(2) 0.46462(14) 0.0201(7) Uani 1 1 d . . . . .
C4 C 0.2253(3) 0.6970(2) 0.55239(14) 0.0211(8) Uani 1 1 d . . . . .
C5 C 0.2026(3) 0.6019(3) 0.55781(15) 0.0263(8) Uani 1 1 d . . . . .
C6 C 0.1300(3) 0.5752(3) 0.60094(16) 0.0323(9) Uani 1 1 d . . . . .
H6 H 0.112590 0.511112 0.606039 0.039 Uiso 1 1 calc R U . . .
C7 C 0.0833(3) 0.6405(3) 0.63621(16) 0.0361(10) Uani 1 1 d . . . . .
H7 H 0.033308 0.621123 0.665265 0.043 Uiso 1 1 calc R U . . .
C8 C 0.1083(3) 0.7341(3) 0.62994(16) 0.0327(9) Uani 1 1 d . . . . .
H8 H 0.075772 0.777907 0.655232 0.039 Uiso 1 1 calc R U . . .
C9 C 0.1797(3) 0.7657(3) 0.58759(15) 0.0231(8) Uani 1 1 d . . . . .
C10 C 0.2555(4) 0.5302(3) 0.51875(17) 0.0356(10) Uani 1 1 d . . . . .
H10 H 0.302586 0.564767 0.490688 0.043 Uiso 1 1 calc R U . . .
C11 C 0.1602(4) 0.4758(3) 0.4835(2) 0.0545(13) Uani 1 1 d . . . . .
H11A H 0.114663 0.438748 0.509651 0.082 Uiso 1 1 calc R U . . .
H11B H 0.197077 0.434389 0.456236 0.082 Uiso 1 1 calc R U . . .
H11C H 0.107829 0.519556 0.461848 0.082 Uiso 1 1 calc R U . . .
C12 C 0.3399(4) 0.4658(3) 0.5537(2) 0.0534(13) Uani 1 1 d . . . . .
H12A H 0.400426 0.503127 0.575031 0.080 Uiso 1 1 calc R U . . .
H12B H 0.377361 0.423157 0.527398 0.080 Uiso 1 1 calc R U . . .
H12C H 0.296150 0.429767 0.581190 0.080 Uiso 1 1 calc R U . . .
C13 C 0.2066(3) 0.8687(3) 0.57969(16) 0.0277(8) Uani 1 1 d . . . . .
H13 H 0.273391 0.873049 0.553815 0.033 Uiso 1 1 calc R U . . .
C14 C 0.2444(5) 0.9176(3) 0.63584(19) 0.0530(13) Uani 1 1 d . . . . .
H14A H 0.181985 0.912261 0.662881 0.080 Uiso 1 1 calc R U . . .
H14B H 0.259340 0.983495 0.628078 0.080 Uiso 1 1 calc R U . . .
H14C H 0.316488 0.888562 0.652931 0.080 Uiso 1 1 calc R U . . .
C15 C 0.1022(4) 0.9188(3) 0.5495(2) 0.0524(13) Uani 1 1 d . . . . .
H15A H 0.080967 0.888494 0.512312 0.079 Uiso 1 1 calc R U . . .
H15B H 0.123068 0.983990 0.542808 0.079 Uiso 1 1 calc R U . . .
H15C H 0.035119 0.916272 0.573976 0.079 Uiso 1 1 calc R U . . .
C16 C 0.5186(3) 0.7302(2) 0.56075(14) 0.0185(7) Uani 1 1 d . . . . .
C17 C 0.5334(3) 0.7088(2) 0.61881(15) 0.0242(8) Uani 1 1 d . . . . .
H17 H 0.467947 0.693613 0.640491 0.029 Uiso 1 1 calc R U . . .
C18 C 0.6490(3) 0.7103(3) 0.64519(15) 0.0281(9) Uani 1 1 d . . . . .
H18 H 0.660052 0.696812 0.685410 0.034 Uiso 1 1 calc R U . . .
C19 C 0.7455(3) 0.7302(3) 0.61531(16) 0.0288(9) Uani 1 1 d . . . . .
H19 H 0.821549 0.728585 0.634749 0.035 Uiso 1 1 calc R U . . .
C20 C 0.7333(3) 0.7533(2) 0.55534(16) 0.0262(8) Uani 1 1 d . . . . .
C21 C 0.8233(3) 0.7750(3) 0.51809(17) 0.0285(8) Uani 1 1 d . . . . .
H21 H 0.903059 0.775331 0.532967 0.034 Uiso 1 1 calc R U . . .
C22 C 0.7966(3) 0.7957(3) 0.46061(17) 0.0306(9) Uani 1 1 d . . . . .
H22 H 0.858859 0.810415 0.436731 0.037 Uiso 1 1 calc R U . . .
C23 C 0.6793(3) 0.7958(2) 0.43577(16) 0.0251(8) Uani 1 1 d . . . . .
H23 H 0.662903 0.811000 0.396071 0.030 Uiso 1 1 calc R U . . .
C24 C 0.5907(3) 0.7737(2) 0.47025(15) 0.0208(7) Uani 1 1 d . . . . .
C25 C 0.6186(3) 0.7524(2) 0.53019(15) 0.0205(8) Uani 1 1 d . . . . .
C26 C 0.3640(3) 0.7924(2) 0.36494(14) 0.0215(8) Uani 1 1 d . . . . .
C27 C 0.3408(3) 0.8868(3) 0.35462(15) 0.0278(8) Uani 1 1 d . . . . .
C28 C 0.3296(4) 0.9153(3) 0.29704(16) 0.0340(9) Uani 1 1 d . . . . .
H28 H 0.314124 0.978903 0.288198 0.041 Uiso 1 1 calc R U . . .
C29 C 0.3405(4) 0.8529(3) 0.25284(17) 0.0394(10) Uani 1 1 d . . . . .
H29 H 0.330561 0.873456 0.213771 0.047 Uiso 1 1 calc R U . . .
C30 C 0.3657(4) 0.7609(3) 0.26443(16) 0.0374(10) Uani 1 1 d . . . . .
H30 H 0.374752 0.719057 0.233201 0.045 Uiso 1 1 calc R U . . .
C31 C 0.3782(3) 0.7277(3) 0.32142(16) 0.0288(8) Uani 1 1 d . . . . .
C32 C 0.3275(4) 0.9557(3) 0.40356(18) 0.0392(10) Uani 1 1 d . . . . .
H32 H 0.331453 0.919722 0.440664 0.047 Uiso 1 1 calc R U . . .
C33 C 0.4305(4) 1.0253(3) 0.4069(2) 0.0625(15) Uani 1 1 d . . . . .
H33A H 0.505163 0.991123 0.409772 0.094 Uiso 1 1 calc R U . . .
H33B H 0.425461 1.065127 0.441069 0.094 Uiso 1 1 calc R U . . .
H33C H 0.426607 1.064066 0.371890 0.094 Uiso 1 1 calc R U . . .
C34 C 0.2100(4) 1.0045(3) 0.3981(2) 0.0518(12) Uani 1 1 d . . . . .
H34A H 0.206182 1.044869 0.363852 0.078 Uiso 1 1 calc R U . . .
H34B H 0.200491 1.042358 0.432816 0.078 Uiso 1 1 calc R U . . .
H34C H 0.146864 0.958100 0.394201 0.078 Uiso 1 1 calc R U . . .
C35 C 0.4044(4) 0.6254(3) 0.33390(17) 0.0406(11) Uani 1 1 d . . . . .
H35 H 0.426668 0.619207 0.376290 0.049 Uiso 1 1 calc R U . . .
C36 C 0.2942(5) 0.5653(3) 0.3200(2) 0.0576(14) Uani 1 1 d . . . . .
H36A H 0.228922 0.589242 0.341274 0.086 Uiso 1 1 calc R U . . .
H36B H 0.310733 0.500688 0.331545 0.086 Uiso 1 1 calc R U . . .
H36C H 0.272724 0.567735 0.278263 0.086 Uiso 1 1 calc R U . . .
C37 C 0.5068(4) 0.5900(3) 0.3011(2) 0.0546(13) Uani 1 1 d . . . . .
H37A H 0.487154 0.595206 0.259321 0.082 Uiso 1 1 calc R U . . .
H37B H 0.522295 0.524653 0.311195 0.082 Uiso 1 1 calc R U . . .
H37C H 0.576997 0.627387 0.311624 0.082 Uiso 1 1 calc R U . . .
C38 C -0.0432(3) 0.7201(3) 0.30811(15) 0.0353(10) Uani 1 1 d . . . . .
H38 H 0.039596 0.731766 0.298004 0.042 Uiso 1 1 calc R U . . .
C39 C -0.0889(4) 0.6351(4) 0.27524(18) 0.0445(12) Uani 1 1 d . . . . .
C40 C -0.1155(4) 0.8067(4) 0.29320(18) 0.0474(12) 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 O1 2.017(2) . ?
Au1 C1 1.948(3) . ?
F1 C39 1.342(5) . ?
F2 C39 1.320(5) . ?
F3 C39 1.342(5) . ?
F4 C40 1.348(5) . ?
F5 C40 1.345(5) . ?
F6 C40 1.321(5) . ?
O1 C38 1.371(4) . ?
N1 C1 1.368(4) . ?
N1 C2 1.385(4) . ?
N1 C4 1.437(4) . ?
N2 C1 1.364(5) . ?
N2 C3 1.386(4) . ?
N2 C26 1.445(4) . ?
C2 C3 1.358(5) . ?
C2 C16 1.455(4) . ?
C3 C24 1.463(5) . ?
C4 C5 1.397(5) . ?
C4 C9 1.399(5) . ?
C5 C6 1.390(5) . ?
C5 C10 1.520(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.372(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(5) . ?
C9 C13 1.523(5) . ?
C10 H10 1.0000 . ?
C10 C11 1.528(5) . ?
C10 C12 1.526(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.513(5) . ?
C13 C15 1.520(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.377(5) . ?
C16 C25 1.415(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.415(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.365(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.423(5) . ?
C20 C21 1.416(5) . ?
C20 C25 1.394(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.376(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.419(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.364(5) . ?
C24 C25 1.434(5) . ?
C26 C27 1.398(5) . ?
C26 C31 1.386(5) . ?
C27 C28 1.390(5) . ?
C27 C32 1.518(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.370(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.373(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.400(5) . ?
C31 C35 1.522(5) . ?
C32 H32 1.0000 . ?
C32 C33 1.539(6) . ?
C32 C34 1.509(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35 1.0000 . ?
C35 C36 1.540(6) . ?
C35 C37 1.519(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 1.0000 . ?
C38 C39 1.512(6) . ?
C38 C40 1.517(6) . ?

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 O1 175.89(13) . . ?
C38 O1 Au1 115.5(2) . . ?
C1 N1 C2 109.1(3) . . ?
C1 N1 C4 125.3(3) . . ?
C2 N1 C4 125.5(3) . . ?
C1 N2 C3 109.8(3) . . ?
C1 N2 C26 122.4(3) . . ?
C3 N2 C26 127.4(3) . . ?
N1 C1 Au1 129.0(3) . . ?
N2 C1 Au1 124.6(2) . . ?
N2 C1 N1 106.3(3) . . ?
N1 C2 C16 141.4(3) . . ?
C3 C2 N1 107.9(3) . . ?
C3 C2 C16 110.7(3) . . ?
N2 C3 C24 142.7(3) . . ?
C2 C3 N2 106.9(3) . . ?
C2 C3 C24 110.3(3) . . ?
C5 C4 N1 117.6(3) . . ?
C5 C4 C9 123.9(3) . . ?
C9 C4 N1 118.4(3) . . ?
C4 C5 C10 121.7(3) . . ?
C6 C5 C4 117.1(4) . . ?
C6 C5 C10 121.1(4) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.7(4) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.7(4) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.2 . . ?
C7 C8 C9 121.6(4) . . ?
C9 C8 H8 119.2 . . ?
C4 C9 C13 121.9(3) . . ?
C8 C9 C4 115.9(3) . . ?
C8 C9 C13 122.2(3) . . ?
C5 C10 H10 107.4 . . ?
C5 C10 C11 111.5(4) . . ?
C5 C10 C12 110.8(3) . . ?
C11 C10 H10 107.4 . . ?
C12 C10 H10 107.4 . . ?
C12 C10 C11 112.0(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 107.4 . . ?
C14 C13 C9 113.3(3) . . ?
C14 C13 H13 107.4 . . ?
C14 C13 C15 110.2(3) . . ?
C15 C13 C9 110.9(3) . . ?
C15 C13 H13 107.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C2 137.7(3) . . ?
C17 C16 C25 119.1(3) . . ?
C25 C16 C2 103.2(3) . . ?
C16 C17 H17 121.1 . . ?
C16 C17 C18 117.9(3) . . ?
C18 C17 H17 121.1 . . ?
C17 C18 H18 118.6 . . ?
C19 C18 C17 122.8(3) . . ?
C19 C18 H18 118.6 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.7(3) . . ?
C20 C19 H19 119.6 . . ?
C21 C20 C19 127.9(3) . . ?
C25 C20 C19 115.7(4) . . ?
C25 C20 C21 116.4(3) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.8(3) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 118.9 . . ?
C21 C22 C23 122.2(4) . . ?
C23 C22 H22 118.9 . . ?
C22 C23 H23 120.8 . . ?
C24 C23 C22 118.4(3) . . ?
C24 C23 H23 120.8 . . ?
C23 C24 C3 138.2(3) . . ?
C23 C24 C25 119.3(3) . . ?
C25 C24 C3 102.5(3) . . ?
C16 C25 C24 113.3(3) . . ?
C20 C25 C16 123.8(3) . . ?
C20 C25 C24 122.9(3) . . ?
C27 C26 N2 116.6(3) . . ?
C31 C26 N2 119.7(3) . . ?
C31 C26 C27 123.7(3) . . ?
C26 C27 C32 122.1(3) . . ?
C28 C27 C26 116.9(3) . . ?
C28 C27 C32 121.0(3) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 121.0(4) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.7(4) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 119.4 . . ?
C29 C30 C31 121.2(4) . . ?
C31 C30 H30 119.4 . . ?
C26 C31 C30 116.5(3) . . ?
C26 C31 C35 122.6(3) . . ?
C30 C31 C35 120.9(4) . . ?
C27 C32 H32 107.5 . . ?
C27 C32 C33 110.3(4) . . ?
C33 C32 H32 107.5 . . ?
C34 C32 C27 111.8(3) . . ?
C34 C32 H32 107.5 . . ?
C34 C32 C33 111.9(4) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35 107.8 . . ?
C31 C35 C36 110.7(4) . . ?
C36 C35 H35 107.8 . . ?
C37 C35 C31 112.0(4) . . ?
C37 C35 H35 107.8 . . ?
C37 C35 C36 110.5(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O1 C38 H38 108.4 . . ?
O1 C38 C39 109.1(4) . . ?
O1 C38 C40 109.9(3) . . ?
C39 C38 H38 108.4 . . ?
C39 C38 C40 112.5(3) . . ?
C40 C38 H38 108.4 . . ?
F1 C39 C38 110.0(3) . . ?
F2 C39 F1 106.1(4) . . ?
F2 C39 F3 107.3(3) . . ?
F2 C39 C38 114.1(4) . . ?
F3 C39 F1 106.2(4) . . ?
F3 C39 C38 112.7(4) . . ?
F4 C40 C38 112.9(4) . . ?
F5 C40 F4 105.4(3) . . ?
F5 C40 C38 113.6(4) . . ?
F6 C40 F4 106.5(4) . . ?
F6 C40 F5 106.8(4) . . ?
F6 C40 C38 111.0(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 O1 C38 C39 126.3(3) . . . . ?
Au1 O1 C38 C40 -110.0(3) . . . . ?
O1 C38 C39 F1 -63.9(5) . . . . ?
O1 C38 C39 F2 55.1(5) . . . . ?
O1 C38 C39 F3 177.9(3) . . . . ?
O1 C38 C40 F4 -64.4(4) . . . . ?
O1 C38 C40 F5 175.6(3) . . . . ?
O1 C38 C40 F6 55.1(5) . . . . ?
N1 C2 C3 N2 -1.0(4) . . . . ?
N1 C2 C3 C24 -179.0(3) . . . . ?
N1 C2 C16 C17 -2.5(8) . . . . ?
N1 C2 C16 C25 177.3(4) . . . . ?
N1 C4 C5 C6 179.1(3) . . . . ?
N1 C4 C5 C10 -0.3(5) . . . . ?
N1 C4 C9 C8 -178.9(3) . . . . ?
N1 C4 C9 C13 1.3(5) . . . . ?
N2 C3 C24 C23 2.7(8) . . . . ?
N2 C3 C24 C25 -175.6(4) . . . . ?
N2 C26 C27 C28 -175.6(3) . . . . ?
N2 C26 C27 C32 4.1(5) . . . . ?
N2 C26 C31 C30 175.4(3) . . . . ?
N2 C26 C31 C35 -3.7(6) . . . . ?
C1 N1 C2 C3 1.1(4) . . . . ?
C1 N1 C2 C16 -175.8(4) . . . . ?
C1 N1 C4 C5 83.9(4) . . . . ?
C1 N1 C4 C9 -97.0(4) . . . . ?
C1 N2 C3 C2 0.5(4) . . . . ?
C1 N2 C3 C24 177.5(4) . . . . ?
C1 N2 C26 C27 83.3(4) . . . . ?
C1 N2 C26 C31 -93.7(4) . . . . ?
C2 N1 C1 Au1 175.1(2) . . . . ?
C2 N1 C1 N2 -0.8(4) . . . . ?
C2 N1 C4 C5 -92.4(4) . . . . ?
C2 N1 C4 C9 86.7(4) . . . . ?
C2 C3 C24 C23 179.5(4) . . . . ?
C2 C3 C24 C25 1.3(4) . . . . ?
C2 C16 C17 C18 179.8(4) . . . . ?
C2 C16 C25 C20 -179.3(3) . . . . ?
C2 C16 C25 C24 0.5(4) . . . . ?
C3 N2 C1 Au1 -176.0(2) . . . . ?
C3 N2 C1 N1 0.2(4) . . . . ?
C3 N2 C26 C27 -88.5(4) . . . . ?
C3 N2 C26 C31 94.5(4) . . . . ?
C3 C2 C16 C17 -179.4(4) . . . . ?
C3 C2 C16 C25 0.4(4) . . . . ?
C3 C24 C25 C16 -1.1(4) . . . . ?
C3 C24 C25 C20 178.7(3) . . . . ?
C4 N1 C1 Au1 -1.7(5) . . . . ?
C4 N1 C1 N2 -177.6(3) . . . . ?
C4 N1 C2 C3 178.0(3) . . . . ?
C4 N1 C2 C16 1.1(6) . . . . ?
C4 C5 C6 C7 0.1(5) . . . . ?
C4 C5 C10 C11 -119.3(4) . . . . ?
C4 C5 C10 C12 115.2(4) . . . . ?
C4 C9 C13 C14 -131.9(4) . . . . ?
C4 C9 C13 C15 103.6(4) . . . . ?
C5 C4 C9 C8 0.2(5) . . . . ?
C5 C4 C9 C13 -179.6(3) . . . . ?
C5 C6 C7 C8 -0.6(6) . . . . ?
C6 C5 C10 C11 61.3(5) . . . . ?
C6 C5 C10 C12 -64.3(5) . . . . ?
C6 C7 C8 C9 0.8(6) . . . . ?
C7 C8 C9 C4 -0.6(5) . . . . ?
C7 C8 C9 C13 179.2(3) . . . . ?
C8 C9 C13 C14 48.3(5) . . . . ?
C8 C9 C13 C15 -76.2(5) . . . . ?
C9 C4 C5 C6 0.1(5) . . . . ?
C9 C4 C5 C10 -179.4(3) . . . . ?
C10 C5 C6 C7 179.6(3) . . . . ?
C16 C2 C3 N2 176.9(3) . . . . ?
C16 C2 C3 C24 -1.1(4) . . . . ?
C16 C17 C18 C19 -1.2(5) . . . . ?
C17 C16 C25 C20 0.6(5) . . . . ?
C17 C16 C25 C24 -179.7(3) . . . . ?
C17 C18 C19 C20 1.7(6) . . . . ?
C18 C19 C20 C21 -179.6(4) . . . . ?
C18 C19 C20 C25 -1.0(5) . . . . ?
C19 C20 C21 C22 179.8(4) . . . . ?
C19 C20 C25 C16 -0.1(5) . . . . ?
C19 C20 C25 C24 -179.8(3) . . . . ?
C20 C21 C22 C23 -0.4(6) . . . . ?
C21 C20 C25 C16 178.6(3) . . . . ?
C21 C20 C25 C24 -1.1(5) . . . . ?
C21 C22 C23 C24 -0.7(5) . . . . ?
C22 C23 C24 C3 -177.2(4) . . . . ?
C22 C23 C24 C25 0.9(5) . . . . ?
C23 C24 C25 C16 -179.7(3) . . . . ?
C23 C24 C25 C20 0.0(5) . . . . ?
C25 C16 C17 C18 0.1(5) . . . . ?
C25 C20 C21 C22 1.2(5) . . . . ?
C26 N2 C1 Au1 11.0(4) . . . . ?
C26 N2 C1 N1 -172.9(3) . . . . ?
C26 N2 C3 C2 173.1(3) . . . . ?
C26 N2 C3 C24 -9.9(7) . . . . ?
C26 C27 C28 C29 0.2(6) . . . . ?
C26 C27 C32 C33 112.3(4) . . . . ?
C26 C27 C32 C34 -122.6(4) . . . . ?
C26 C31 C35 C36 105.0(4) . . . . ?
C26 C31 C35 C37 -131.2(4) . . . . ?
C27 C26 C31 C30 -1.4(6) . . . . ?
C27 C26 C31 C35 179.5(4) . . . . ?
C27 C28 C29 C30 -1.6(7) . . . . ?
C28 C27 C32 C33 -68.1(5) . . . . ?
C28 C27 C32 C34 57.1(5) . . . . ?
C28 C29 C30 C31 1.5(7) . . . . ?
C29 C30 C31 C26 0.0(6) . . . . ?
C29 C30 C31 C35 179.1(4) . . . . ?
C30 C31 C35 C36 -74.1(5) . . . . ?
C30 C31 C35 C37 49.7(5) . . . . ?
C31 C26 C27 C28 1.3(6) . . . . ?
C31 C26 C27 C32 -179.1(4) . . . . ?
C32 C27 C28 C29 -179.4(4) . . . . ?
C39 C38 C40 F4 57.3(5) . . . . ?
C39 C38 C40 F5 -62.7(5) . . . . ?
C39 C38 C40 F6 176.9(4) . . . . ?
C40 C38 C39 F1 173.9(4) . . . . ?
C40 C38 C39 F2 -67.1(5) . . . . ?
C40 C38 C39 F3 55.7(5) . . . . ?

_olex2_date_sample_data_collection 2023-09-29
_olex2_exptl_crystal_mounting_method 'Mounted on a LythoLoop'
_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 1.338
_oxdiff_exptl_absorpt_empirical_full_min 0.791
