# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_CCAuCl2
_database_code_depnum_ccdc_archive 'CCDC 2468916'
loop_
_audit_author_name
_audit_author_address
'Jeremy Forte'
;Sorbonne Universite, CNRS
France
;
_audit_update_record             
;
2025-07-01 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_audit_creation_date             2023-11-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H48 Au2 Cl2'
_chemical_formula_sum            'C40 H48 Au2 Cl2'
_chemical_formula_weight         993.61
_chemical_melting_point          ?
_vrf_PLAT342_CCAuCl2             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02181 Ang.  
RESPONSE: Low bond precision is probably due to the bad quality 
of the data of this twinned crystal.
;
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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.543(7)
_cell_length_b                   5.976(3)
_cell_length_c                   20.466(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.769(10)
_cell_angle_gamma                90
_cell_volume                     1762.2(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1054
_cell_measurement_temperature    200
_cell_measurement_theta_max      19.23
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.920
_shelx_estimated_absorpt_T_min   0.185
_exptl_absorpt_coefficient_mu    8.494
_exptl_absorpt_correction_T_max  0.745160
_exptl_absorpt_correction_T_min  0.391594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0608 before and 0.0447 after correction.
 
For component 2:
 wR2(int) was 0.0972 before and 0.0622 after correction.
 The Ratio of minimum to maximum transmission is 0.56.

Final HKLF 4 output contains 18597 reflections, Rint = 0.1356
 (3033 with I > 3sig(I), Rint = 0.0507)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1154
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3514
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.009
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2641
_reflns_number_total             3514
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.747
_refine_diff_density_min         -2.512
_refine_diff_density_rms         0.280
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         3514
_refine_ls_number_restraints     129
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0683
_refine_ls_restrained_S_all      1.043
_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)+(0.0140P)²+53.5186P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1200
_refine_special_details          
;The model have been refined as a 2-component twin (twin law : 1 0 0 0 -1 0 0 0 -1) with a ratio of 84/16.
Restraint commands are applied on the cycles to get correct ADPs parameters and bond lengths.,Twin
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.04626(5) 0.78330(9) 0.05651(3) 0.01780(19) Uani 1 1 d . . . . .
Cl1 Cl -0.1039(3) 0.9047(7) 0.0026(2) 0.0257(11) Uani 1 1 d . . . . .
C1 C 0.1692(11) 0.678(2) 0.1008(8) 0.022(4) Uani 1 1 d D . . . .
C2 C 0.2521(8) 0.776(3) 0.0929(7) 0.019(3) Uani 1 1 d D . . . .
H2 H 0.252303 0.902334 0.064781 0.023 Uiso 1 1 calc R U . . .
C3 C 0.3357(10) 0.696(3) 0.1248(7) 0.023(4) Uani 1 1 d D . . . .
C4 C 0.4288(12) 0.809(3) 0.1172(8) 0.031(5) Uani 1 1 d . . . . .
C5 C 0.4671(16) 0.899(4) 0.1848(10) 0.057(7) Uani 1 1 d . . . . .
H5A H 0.420379 0.994307 0.201256 0.085 Uiso 1 1 calc R U . . .
H5B H 0.523049 0.987683 0.181369 0.085 Uiso 1 1 calc R U . . .
H5C H 0.482709 0.774370 0.215293 0.085 Uiso 1 1 calc R U . . .
C6 C 0.4955(16) 0.637(4) 0.0929(12) 0.065(7) Uani 1 1 d . . . . .
H6A H 0.515316 0.529558 0.128217 0.098 Uiso 1 1 calc R U . . .
H6B H 0.549956 0.714732 0.080589 0.098 Uiso 1 1 calc R U . . .
H6C H 0.463737 0.557345 0.054488 0.098 Uiso 1 1 calc R U . . .
C7 C 0.4188(15) 1.004(3) 0.0705(10) 0.046(6) Uani 1 1 d . . . . .
H7A H 0.392976 0.952422 0.026351 0.069 Uiso 1 1 calc R U . . .
H7B H 0.479859 1.071753 0.068732 0.069 Uiso 1 1 calc R U . . .
H7C H 0.377217 1.115534 0.085857 0.069 Uiso 1 1 calc R U . . .
C8 C 0.3325(12) 0.497(3) 0.1597(9) 0.032(4) Uani 1 1 d D . . . .
H8 H 0.388908 0.429643 0.179098 0.038 Uiso 1 1 calc R U . . .
C9 C 0.2490(10) 0.394(3) 0.1669(9) 0.029(4) Uani 1 1 d D . . . .
H9 H 0.248749 0.259586 0.191884 0.034 Uiso 1 1 calc R U . . .
C10 C 0.1666(12) 0.485(2) 0.1381(8) 0.022(4) Uani 1 1 d D . . . .
C11 C 0.0750(12) 0.398(2) 0.1425(8) 0.024(4) Uani 1 1 d D . . . .
C12 C 0.0482(12) 0.221(3) 0.1793(7) 0.031(4) Uani 1 1 d D U . . .
H12 H 0.094674 0.132672 0.204172 0.038 Uiso 1 1 calc R U . . .
C13 C -0.0440(11) 0.170(3) 0.1809(7) 0.032(4) Uani 1 1 d D U . . .
H13 H -0.060242 0.047954 0.206993 0.039 Uiso 1 1 calc R U . . .
C14 C -0.1123(12) 0.294(2) 0.1448(7) 0.024(3) Uani 1 1 d D U . . .
C15 C -0.2174(11) 0.238(3) 0.1490(8) 0.024(4) Uani 1 1 d . . . . .
C16 C -0.2326(16) -0.013(3) 0.1534(11) 0.047(6) Uani 1 1 d . . . . .
H16A H -0.219503 -0.084933 0.112584 0.070 Uiso 1 1 calc R U . . .
H16B H -0.297158 -0.042675 0.159648 0.070 Uiso 1 1 calc R U . . .
H16C H -0.190979 -0.074251 0.190832 0.070 Uiso 1 1 calc R U . . .
C17 C -0.2468(14) 0.353(3) 0.2088(9) 0.033(5) Uani 1 1 d . . . . .
H17A H -0.204148 0.311444 0.248189 0.050 Uiso 1 1 calc R U . . .
H17B H -0.309924 0.305932 0.214257 0.050 Uiso 1 1 calc R U . . .
H17C H -0.245497 0.515523 0.202787 0.050 Uiso 1 1 calc R U . . .
C18 C -0.2784(13) 0.324(3) 0.0885(9) 0.038(5) Uani 1 1 d . . . . .
H18A H -0.288552 0.485156 0.093143 0.057 Uiso 1 1 calc R U . . .
H18B H -0.338230 0.246121 0.083886 0.057 Uiso 1 1 calc R U . . .
H18C H -0.248061 0.296681 0.049352 0.057 Uiso 1 1 calc R U . . .
C19 C -0.0876(12) 0.472(2) 0.1077(8) 0.025(4) Uani 1 1 d D . . . .
H19 H -0.134493 0.558292 0.082620 0.030 Uiso 1 1 calc R U . . .
C20 C 0.0043(10) 0.524(3) 0.1068(8) 0.020(4) Uani 1 1 d 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 Cl1 2.432(4) 3_575 ?
Au1 Cl1 2.421(5) . ?
Au1 C1 1.993(15) . ?
Au1 C20 2.000(16) . ?
C1 C2 1.369(13) . ?
C1 C10 1.390(13) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(13) . ?
C3 C4 1.54(2) . ?
C3 C8 1.392(14) . ?
C4 C5 1.52(2) . ?
C4 C6 1.54(3) . ?
C4 C7 1.50(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C9 1.387(14) . ?
C9 H9 0.9500 . ?
C9 C10 1.373(14) . ?
C10 C11 1.44(2) . ?
C11 C12 1.384(14) . ?
C11 C20 1.398(14) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(14) . ?
C13 H13 0.9500 . ?
C13 C14 1.372(14) . ?
C14 C15 1.58(2) . ?
C14 C19 1.381(14) . ?
C15 C16 1.52(2) . ?
C15 C17 1.51(2) . ?
C15 C18 1.51(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C20 1.376(14) . ?

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
Cl1 Au1 Cl1 83.91(16) . 3_575 ?
C1 Au1 Cl1 179.1(4) . . ?
C1 Au1 Cl1 96.9(4) . 3_575 ?
C1 Au1 C20 80.8(5) . . ?
C20 Au1 Cl1 177.6(4) . 3_575 ?
C20 Au1 Cl1 98.5(4) . . ?
Au1 Cl1 Au1 96.09(16) . 3_575 ?
C2 C1 Au1 124.2(10) . . ?
C2 C1 C10 120.6(14) . . ?
C10 C1 Au1 115.1(11) . . ?
C1 C2 H2 119.0 . . ?
C1 C2 C3 121.9(14) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 C4 122.0(13) . . ?
C2 C3 C8 116.6(15) . . ?
C8 C3 C4 121.2(14) . . ?
C3 C4 C6 110.0(16) . . ?
C5 C4 C3 106.5(14) . . ?
C5 C4 C6 111.2(17) . . ?
C7 C4 C3 113.2(15) . . ?
C7 C4 C5 107.1(17) . . ?
C7 C4 C6 108.8(16) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8 119.2 . . ?
C9 C8 C3 121.7(16) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(15) . . ?
C10 C9 H9 119.9 . . ?
C1 C10 C11 115.2(13) . . ?
C9 C10 C1 118.6(15) . . ?
C9 C10 C11 126.2(13) . . ?
C12 C11 C10 129.6(14) . . ?
C12 C11 C20 117.0(15) . . ?
C20 C11 C10 113.2(12) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 C11 122.0(16) . . ?
C13 C12 H12 119.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(15) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 119.5(13) . . ?
C13 C14 C19 119.3(15) . . ?
C19 C14 C15 121.1(13) . . ?
C16 C15 C14 111.1(15) . . ?
C17 C15 C14 109.3(13) . . ?
C17 C15 C16 109.8(15) . . ?
C18 C15 C14 110.5(13) . . ?
C18 C15 C16 108.0(15) . . ?
C18 C15 C17 108.1(15) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19 119.7 . . ?
C20 C19 C14 120.5(16) . . ?
C20 C19 H19 119.7 . . ?
C11 C20 Au1 115.6(11) . . ?
C19 C20 Au1 123.2(11) . . ?
C19 C20 C11 121.2(15) . . ?

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 C1 C2 C3 -179.9(12) . . . . ?
Au1 C1 C10 C9 176.1(13) . . . . ?
Au1 C1 C10 C11 -4(2) . . . . ?
C1 C2 C3 C4 -178.6(15) . . . . ?
C1 C2 C3 C8 7(2) . . . . ?
C1 C10 C11 C12 -174.6(17) . . . . ?
C1 C10 C11 C20 1(2) . . . . ?
C2 C1 C10 C9 0(3) . . . . ?
C2 C1 C10 C11 -179.9(16) . . . . ?
C2 C3 C4 C5 115.1(19) . . . . ?
C2 C3 C4 C6 -124.2(18) . . . . ?
C2 C3 C4 C7 -2(2) . . . . ?
C2 C3 C8 C9 -5(3) . . . . ?
C3 C8 C9 C10 1(3) . . . . ?
C4 C3 C8 C9 179.9(16) . . . . ?
C8 C3 C4 C5 -70(2) . . . . ?
C8 C3 C4 C6 50(2) . . . . ?
C8 C3 C4 C7 172.2(17) . . . . ?
C8 C9 C10 C1 1(3) . . . . ?
C8 C9 C10 C11 -178.8(18) . . . . ?
C9 C10 C11 C12 6(3) . . . . ?
C9 C10 C11 C20 -178.7(17) . . . . ?
C10 C1 C2 C3 -4(3) . . . . ?
C10 C11 C12 C13 175.7(18) . . . . ?
C10 C11 C20 Au1 2.0(19) . . . . ?
C10 C11 C20 C19 -177.2(16) . . . . ?
C11 C12 C13 C14 1(3) . . . . ?
C12 C11 C20 Au1 178.3(12) . . . . ?
C12 C11 C20 C19 -1(3) . . . . ?
C12 C13 C14 C15 -177.9(15) . . . . ?
C12 C13 C14 C19 -1(2) . . . . ?
C13 C14 C15 C16 -38(2) . . . . ?
C13 C14 C15 C17 83.7(18) . . . . ?
C13 C14 C15 C18 -157.5(15) . . . . ?
C13 C14 C19 C20 0(3) . . . . ?
C14 C19 C20 Au1 -178.3(12) . . . . ?
C14 C19 C20 C11 1(3) . . . . ?
C15 C14 C19 C20 177.2(15) . . . . ?
C19 C14 C15 C16 145.2(17) . . . . ?
C19 C14 C15 C17 -93.5(18) . . . . ?
C19 C14 C15 C18 25(2) . . . . ?
C20 C11 C12 C13 0(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.840(2)
2 0.160(2)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4b
_database_code_depnum_ccdc_archive 'CCDC 2468917'
loop_
_audit_author_name
_audit_author_address
'Jeremy Forte'
;Sorbonne Universite, CNRS
France
;
_audit_update_record             
;
2025-07-01 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_audit_creation_date             2023-12-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H55 Au Fe N2 P +, C H2 Cl2, F6 P -'
_chemical_formula_sum            'C50 H57 Au Cl2 F6 Fe N2 P2'
_chemical_formula_weight         1185.63
_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 0.0033 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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
P P 0.1023 0.0942 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.1491(7)
_cell_length_b                   14.0080(7)
_cell_length_c                   14.7986(8)
_cell_angle_alpha                81.866(2)
_cell_angle_beta                 73.881(2)
_cell_angle_gamma                78.051(2)
_cell_volume                     2551.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9742
_cell_measurement_temperature    200
_cell_measurement_theta_max      23.79
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   0.742
_shelx_estimated_absorpt_T_min   0.387
_exptl_absorpt_coefficient_mu    3.380
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0783 before and 0.0537 after correction.
The Ratio of minimum to maximum transmission is 0.8089.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1188
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'Slow evaporation of a saturated solution in DCM/Petroleum ether'
_exptl_crystal_size_max          0.347
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.094
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            59051
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.396
_diffrn_reflns_theta_min         1.638
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10057
_reflns_number_total             12763
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       "Bruker APEX4'"
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         12763
_refine_ls_number_restraints     133
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0228P)²+1.4559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0699
_refine_special_details          
;
'One Cp ligand is split and restrained to accomodate disorder. 
Two isopropyl groups as well as the dichloromethane molecule are split 
and resirained to accomodate disorder.'
;
_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
Au01 Au 0.72642(2) 0.17927(2) 0.73126(2) 0.02571(4) Uani 1 1 d . . . . .
Fe1 Fe 1.07218(4) 0.14219(4) 0.66419(4) 0.03196(13) Uani 1 1 d . . . . .
Cl2 Cl 0.10758(16) 0.45392(13) 0.81774(16) 0.1209(7) Uani 1 1 d D . . . .
Cl3 Cl -0.0093(8) 0.6435(8) 0.8419(9) 0.135(5) Uani 0.35 1 d . . P A 2
Cl4 Cl -0.0279(6) 0.6293(6) 0.8978(4) 0.138(3) Uani 0.65 1 d . . P A 1
P1 P 0.84734(7) 0.03921(6) 0.74833(7) 0.0251(2) Uani 1 1 d . . . . .
P2 P 0.35542(11) 0.72294(8) 0.76664(9) 0.0507(3) Uani 1 1 d . . . . .
F1 F 0.3440(4) 0.6819(3) 0.6785(3) 0.1301(16) Uani 1 1 d . . . . .
F2 F 0.4800(2) 0.6872(2) 0.7320(3) 0.0906(10) Uani 1 1 d . . . . .
F3 F 0.3446(3) 0.61982(19) 0.8231(2) 0.0987(12) Uani 1 1 d . . . . .
F4 F 0.2325(3) 0.7582(3) 0.8036(4) 0.152(2) Uani 1 1 d . . . . .
F5 F 0.3668(3) 0.82629(19) 0.7094(2) 0.0888(11) Uani 1 1 d . . . . .
F6 F 0.3733(3) 0.7648(2) 0.8540(2) 0.1023(12) Uani 1 1 d . . . . .
N1 N 0.5034(2) 0.2882(2) 0.7361(2) 0.0310(7) Uani 1 1 d . . . . .
N2 N 0.6081(2) 0.39323(19) 0.7086(2) 0.0310(7) Uani 1 1 d . . . . .
C1 C 0.8580(3) 0.0101(2) 0.8689(2) 0.0281(8) Uani 1 1 d . . . . .
C2 C 0.8982(3) -0.0843(3) 0.9010(3) 0.0352(9) Uani 1 1 d . . . . .
H2 H 0.919998 -0.134892 0.859526 0.042 Uiso 1 1 calc R U . . .
C3 C 0.9067(3) -0.1050(3) 0.9929(3) 0.0435(10) Uani 1 1 d . . . . .
H3 H 0.935312 -0.169560 1.014013 0.052 Uiso 1 1 calc R U . . .
C4 C 0.8742(3) -0.0331(3) 1.0537(3) 0.0463(11) Uani 1 1 d . . . . .
H4 H 0.879871 -0.048110 1.116982 0.056 Uiso 1 1 calc R U . . .
C5 C 0.8332(3) 0.0609(3) 1.0236(3) 0.0450(10) Uani 1 1 d . . . . .
H5 H 0.811039 0.110788 1.065909 0.054 Uiso 1 1 calc R U . . .
C6 C 0.8244(3) 0.0826(3) 0.9316(3) 0.0362(9) Uani 1 1 d . . . . .
H6 H 0.795336 0.147327 0.911111 0.043 Uiso 1 1 calc R U . . .
C7 C 0.8053(3) -0.0660(2) 0.7203(2) 0.0279(8) Uani 1 1 d . . . . .
C8 C 0.6959(3) -0.0685(3) 0.7399(3) 0.0383(9) Uani 1 1 d . . . . .
H8 H 0.644484 -0.014318 0.765403 0.046 Uiso 1 1 calc R U . . .
C9 C 0.6616(4) -0.1495(3) 0.7225(3) 0.0493(11) Uani 1 1 d . . . . .
H9 H 0.586927 -0.151171 0.736890 0.059 Uiso 1 1 calc R U . . .
C10 C 0.7360(4) -0.2280(3) 0.6840(3) 0.0498(11) Uani 1 1 d . . . . .
H10 H 0.712669 -0.283332 0.671206 0.060 Uiso 1 1 calc R U . . .
C11 C 0.8444(4) -0.2255(3) 0.6645(3) 0.0497(11) Uani 1 1 d . . . . .
H11 H 0.895470 -0.279445 0.638141 0.060 Uiso 1 1 calc R U . . .
C12 C 0.8795(3) -0.1457(2) 0.6825(3) 0.0369(9) Uani 1 1 d . . . . .
H12 H 0.954338 -0.145162 0.669169 0.044 Uiso 1 1 calc R U . . .
C13 C 0.9774(3) 0.2705(3) 0.7095(3) 0.0453(11) Uani 1 1 d D U . . .
H13A H 0.898664 0.290717 0.714593 0.054 Uiso 0.45 1 calc R U P B 2
H13 H 0.897416 0.281080 0.734202 0.054 Uiso 0.55 1 calc R U P C 1
C14A C 1.0524(11) 0.2338(16) 0.7648(13) 0.044(4) Uani 0.55 1 d D U P D 1
H14A H 1.035324 0.217881 0.831246 0.053 Uiso 0.55 1 calc R U P D 1
C14B C 1.0250(15) 0.223(2) 0.7810(16) 0.039(4) Uani 0.45 1 d D U P D 2
H14B H 0.987582 0.201525 0.842689 0.046 Uiso 0.45 1 calc R U P D 2
C15B C 1.1366(17) 0.2135(15) 0.7471(11) 0.048(4) Uani 0.45 1 d D U P D 2
H15B H 1.187597 0.185574 0.782248 0.058 Uiso 0.45 1 calc R U P D 2
C15A C 1.1575(12) 0.2253(11) 0.7030(9) 0.044(4) Uani 0.55 1 d D U P D 1
H15A H 1.223344 0.200250 0.719634 0.053 Uiso 0.55 1 calc R U P D 1
C16B C 1.1605(14) 0.2517(13) 0.6527(12) 0.054(6) Uani 0.45 1 d D U P D 2
H16B H 1.230141 0.252237 0.611430 0.065 Uiso 0.45 1 calc R U P D 2
C16A C 1.1448(13) 0.2615(11) 0.6112(10) 0.047(3) Uani 0.55 1 d D U P D 1
H16A H 1.202089 0.267757 0.556281 0.056 Uiso 0.55 1 calc R U P D 1
C17B C 1.0619(11) 0.2893(16) 0.6305(10) 0.047(4) Uani 0.45 1 d D U P D 2
H17B H 1.053500 0.322085 0.571582 0.056 Uiso 0.45 1 calc R U P D 2
C17A C 1.0333(10) 0.2870(13) 0.6140(8) 0.040(3) Uani 0.55 1 d D U P D 1
H17A H 1.002766 0.310301 0.562121 0.048 Uiso 0.55 1 calc R U P D 1
C18 C 0.9827(3) 0.0365(2) 0.6788(2) 0.0265(8) Uani 1 1 d . . . . .
C19 C 1.0785(3) -0.0035(2) 0.7095(3) 0.0303(8) Uani 1 1 d . . . . .
H19 H 1.081036 -0.033131 0.770863 0.036 Uiso 1 1 calc R U . . .
C20 C 1.1677(3) 0.0088(3) 0.6333(3) 0.0372(9) Uani 1 1 d . . . . .
H20 H 1.241037 -0.010663 0.634361 0.045 Uiso 1 1 calc R U . . .
C21 C 1.1296(3) 0.0549(3) 0.5547(3) 0.0418(10) Uani 1 1 d . . . . .
H21 H 1.173136 0.071695 0.493847 0.050 Uiso 1 1 calc R U . . .
C22 C 1.0158(3) 0.0720(3) 0.5819(3) 0.0359(9) Uani 1 1 d . . . . .
H22 H 0.969667 0.101890 0.542605 0.043 Uiso 1 1 calc R U . . .
C23 C 0.6074(3) 0.2963(2) 0.7233(2) 0.0258(8) Uani 1 1 d . . . . .
C24 C 0.5060(3) 0.4460(3) 0.7114(3) 0.0422(10) Uani 1 1 d . . . . .
H24 H 0.486424 0.515215 0.702497 0.051 Uiso 1 1 calc R U . . .
C25 C 0.4398(3) 0.3803(3) 0.7291(3) 0.0418(10) Uani 1 1 d . . . . .
H25 H 0.364400 0.394074 0.735510 0.050 Uiso 1 1 calc R U . . .
C26 C 0.4652(3) 0.1958(2) 0.7553(3) 0.0297(8) Uani 1 1 d . . . . .
C27 C 0.4266(3) 0.1627(3) 0.8496(3) 0.0340(9) Uani 1 1 d . . . . .
C28 C 0.4237(3) 0.2175(3) 0.9315(3) 0.0440(10) Uani 1 1 d . . . . .
H28 H 0.446939 0.281587 0.905064 0.053 Uiso 1 1 calc R U . . .
C29 C 0.3103(4) 0.2390(4) 0.9954(4) 0.088(2) Uani 1 1 d . . . . .
H29A H 0.260878 0.273057 0.957685 0.132 Uiso 1 1 calc R U . . .
H29B H 0.309494 0.280374 1.043833 0.132 Uiso 1 1 calc R U . . .
H29C H 0.287672 0.177279 1.025875 0.132 Uiso 1 1 calc R U . . .
C30 C 0.5009(5) 0.1622(4) 0.9872(4) 0.0836(18) Uani 1 1 d . . . . .
H30A H 0.477809 0.100321 1.016513 0.125 Uiso 1 1 calc R U . . .
H30B H 0.501891 0.201716 1.036430 0.125 Uiso 1 1 calc R U . . .
H30C H 0.573196 0.148471 0.944905 0.125 Uiso 1 1 calc R U . . .
C31 C 0.3913(3) 0.0725(3) 0.8659(3) 0.0405(10) Uani 1 1 d . . . . .
H31 H 0.363785 0.046898 0.929019 0.049 Uiso 1 1 calc R U . . .
C32 C 0.3957(3) 0.0199(3) 0.7920(3) 0.0421(10) Uani 1 1 d . . . . .
H32 H 0.371088 -0.040975 0.804790 0.051 Uiso 1 1 calc R U . . .
C33 C 0.4353(3) 0.0554(3) 0.7005(3) 0.0415(10) Uani 1 1 d . . . . .
H33 H 0.438194 0.017945 0.650804 0.050 Uiso 1 1 calc R U . . .
C34 C 0.4714(3) 0.1447(3) 0.6782(3) 0.0343(9) Uani 1 1 d . . . . .
C35 C 0.5171(3) 0.1820(3) 0.5770(3) 0.0448(10) Uani 1 1 d D . . . .
H35 H 0.534304 0.247108 0.581667 0.054 Uiso 0.55 1 calc R U P E 1
H35A H 0.521708 0.253036 0.571439 0.054 Uiso 0.45 1 calc R U P F 2
C36 C 0.6252(3) 0.1206(4) 0.5349(3) 0.0581(13) Uani 1 1 d . . . . .
H36A H 0.673318 0.117367 0.575697 0.087 Uiso 1 1 calc R U . . .
H36B H 0.656646 0.150496 0.472009 0.087 Uiso 1 1 calc R U . . .
H36C H 0.615320 0.054297 0.529760 0.087 Uiso 1 1 calc R U . . .
C37A C 0.4346(15) 0.2054(12) 0.5172(16) 0.071(5) Uani 0.55 1 d D U P G 1
H37A H 0.401963 0.147755 0.520566 0.106 Uiso 0.55 1 calc R U P G 1
H37B H 0.470922 0.223168 0.451402 0.106 Uiso 0.55 1 calc R U P G 1
H37C H 0.378569 0.260287 0.541583 0.106 Uiso 0.55 1 calc R U P G 1
C37B C 0.449(2) 0.1618(16) 0.513(2) 0.088(8) Uani 0.45 1 d D U P G 2
H37D H 0.458245 0.091028 0.510246 0.131 Uiso 0.45 1 calc R U P G 2
H37E H 0.473639 0.193439 0.449515 0.131 Uiso 0.45 1 calc R U P G 2
H37F H 0.373263 0.188274 0.539647 0.131 Uiso 0.45 1 calc R U P G 2
C38 C 0.7034(3) 0.4363(2) 0.6886(3) 0.0323(9) Uani 1 1 d . . . . .
C39 C 0.7307(3) 0.4661(3) 0.7633(3) 0.0414(10) Uani 1 1 d . . . . .
C40 C 0.6650(4) 0.4539(3) 0.8638(3) 0.0612(14) Uani 1 1 d D . . . .
H40 H 0.596349 0.438308 0.857984 0.073 Uiso 0.5 1 calc R U P H 1
H40A H 0.602460 0.421418 0.868838 0.073 Uiso 0.5 1 calc R U P I 2
C41 C 0.6306(5) 0.5481(4) 0.9108(4) 0.093(2) Uani 1 1 d . . . . .
H41A H 0.694217 0.571069 0.915662 0.139 Uiso 1 1 calc R U . . .
H41B H 0.583757 0.536849 0.974122 0.139 Uiso 1 1 calc R U . . .
H41C H 0.591358 0.597709 0.873160 0.139 Uiso 1 1 calc R U . . .
C42B C 0.740(2) 0.3950(13) 0.923(2) 0.124(11) Uani 0.45 1 d D . P J 2
H42A H 0.774050 0.332361 0.897024 0.186 Uiso 0.45 1 calc R U P J 2
H42B H 0.698101 0.382830 0.988603 0.186 Uiso 0.45 1 calc R U P J 2
H42C H 0.795607 0.432388 0.922603 0.186 Uiso 0.45 1 calc R U P J 2
C42A C 0.713(2) 0.3623(8) 0.9192(17) 0.117(8) Uani 0.55 1 d D . P J 1
H42D H 0.719731 0.304303 0.886224 0.176 Uiso 0.55 1 calc R U P J 1
H42E H 0.664809 0.354816 0.982668 0.176 Uiso 0.55 1 calc R U P J 1
H42F H 0.783506 0.369279 0.923874 0.176 Uiso 0.55 1 calc R U P J 1
C43 C 0.8237(4) 0.5071(3) 0.7410(3) 0.0478(11) Uani 1 1 d . . . . .
H43 H 0.845794 0.527549 0.789990 0.057 Uiso 1 1 calc R U . . .
C44 C 0.8837(3) 0.5185(3) 0.6492(3) 0.0466(11) Uani 1 1 d . . . . .
H44 H 0.946922 0.546339 0.635727 0.056 Uiso 1 1 calc R U . . .
C45 C 0.8537(3) 0.4902(3) 0.5770(3) 0.0407(10) Uani 1 1 d . . . . .
H45 H 0.895519 0.499898 0.513942 0.049 Uiso 1 1 calc R U . . .
C46 C 0.7626(3) 0.4472(2) 0.5947(3) 0.0343(9) Uani 1 1 d . . . . .
C47 C 0.7330(3) 0.4121(3) 0.5141(3) 0.0415(10) Uani 1 1 d . . . . .
H47 H 0.666354 0.383184 0.541984 0.050 Uiso 1 1 calc R U . . .
C48 C 0.8206(4) 0.3316(4) 0.4662(4) 0.0714(15) Uani 1 1 d . . . . .
H48A H 0.886361 0.358300 0.435945 0.107 Uiso 1 1 calc R U . . .
H48B H 0.796355 0.306945 0.418426 0.107 Uiso 1 1 calc R U . . .
H48C H 0.835238 0.277817 0.513569 0.107 Uiso 1 1 calc R U . . .
C49 C 0.7072(6) 0.4962(4) 0.4434(4) 0.102(2) Uani 1 1 d . . . . .
H49A H 0.771507 0.525423 0.413761 0.154 Uiso 1 1 calc R U . . .
H49B H 0.649540 0.545823 0.475641 0.154 Uiso 1 1 calc R U . . .
H49C H 0.683895 0.472058 0.394755 0.154 Uiso 1 1 calc R U . . .
C50 C 0.1017(5) 0.5647(5) 0.8620(6) 0.120(3) Uani 1 1 d D . . . .
H50C H 0.096730 0.553981 0.930584 0.144 Uiso 0.35 1 calc R U P A 2
H50D H 0.167442 0.592302 0.830012 0.144 Uiso 0.35 1 calc R U P A 2
H50A H 0.134203 0.551116 0.916418 0.144 Uiso 0.65 1 calc R U P A 1
H50B H 0.145238 0.605886 0.812638 0.144 Uiso 0.65 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au01 P1 2.2874(8) . ?
Au01 C23 2.034(3) . ?
Fe1 C13 2.044(4) . ?
Fe1 C14A 2.03(3) . ?
Fe1 C15A 2.007(14) . ?
Fe1 C16B 2.070(18) . ?
Fe1 C16A 2.048(15) . ?
Fe1 C17B 2.04(2) . ?
Fe1 C17A 2.069(17) . ?
Fe1 C18 2.028(3) . ?
Fe1 C19 2.048(3) . ?
Fe1 C20 2.057(3) . ?
Fe1 C21 2.047(4) . ?
Fe1 C22 2.035(4) . ?
Cl2 C50 1.747(6) . ?
Cl3 C50 1.710(12) . ?
Cl4 C50 1.732(9) . ?
P1 C1 1.811(4) . ?
P1 C7 1.814(3) . ?
P1 C18 1.787(4) . ?
P2 F1 1.553(3) . ?
P2 F2 1.569(3) . ?
P2 F3 1.576(3) . ?
P2 F4 1.553(4) . ?
P2 F5 1.584(3) . ?
P2 F6 1.584(3) . ?
N1 C23 1.353(4) . ?
N1 C25 1.393(4) . ?
N1 C26 1.447(4) . ?
N2 C23 1.346(4) . ?
N2 C24 1.385(4) . ?
N2 C38 1.442(4) . ?
C1 C2 1.387(5) . ?
C1 C6 1.394(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.368(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.393(5) . ?
C7 C12 1.390(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(5) . ?
C12 H12 0.9500 . ?
C13 H13A 1.0000 . ?
C13 H13 1.0000 . ?
C13 C14A 1.424(13) . ?
C13 C14B 1.395(15) . ?
C13 C17B 1.408(14) . ?
C13 C17A 1.411(12) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.422(13) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.397(15) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.396(14) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.423(13) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.404(14) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.426(12) . ?
C17B H17B 0.9500 . ?
C17A H17A 0.9500 . ?
C18 C19 1.435(5) . ?
C18 C22 1.427(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.405(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.414(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.416(5) . ?
C22 H22 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.345(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(5) . ?
C26 C34 1.406(5) . ?
C27 C28 1.512(5) . ?
C27 C31 1.401(5) . ?
C28 H28 1.0000 . ?
C28 C29 1.523(6) . ?
C28 C30 1.506(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.385(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.369(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.394(5) . ?
C34 C35 1.511(5) . ?
C35 H35 1.0000 . ?
C35 H35A 1.0000 . ?
C35 C36 1.517(5) . ?
C35 C37A 1.539(11) . ?
C35 C37B 1.553(14) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C38 C39 1.393(5) . ?
C38 C46 1.395(5) . ?
C39 C40 1.505(6) . ?
C39 C43 1.395(6) . ?
C40 H40 1.0000 . ?
C40 H40A 1.0000 . ?
C40 C41 1.506(6) . ?
C40 C42B 1.540(5) . ?
C40 C42A 1.538(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42B H42A 0.9800 . ?
C42B H42B 0.9800 . ?
C42B H42C 0.9800 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C43 H43 0.9500 . ?
C43 C44 1.374(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.369(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.394(5) . ?
C46 C47 1.523(5) . ?
C47 H47 1.0000 . ?
C47 C48 1.529(6) . ?
C47 C49 1.511(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50C 0.9900 . ?
C50 H50D 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?

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
C23 Au01 P1 174.38(9) . . ?
C13 Fe1 C16B 67.6(5) . . ?
C13 Fe1 C16A 67.2(5) . . ?
C13 Fe1 C17A 40.1(3) . . ?
C13 Fe1 C19 135.81(16) . . ?
C13 Fe1 C20 173.94(17) . . ?
C13 Fe1 C21 145.63(17) . . ?
C14A Fe1 C13 40.9(4) . . ?
C14A Fe1 C16A 68.1(6) . . ?
C14A Fe1 C17A 68.8(6) . . ?
C14A Fe1 C19 116.1(4) . . ?
C14A Fe1 C20 133.9(4) . . ?
C14A Fe1 C21 166.2(4) . . ?
C14A Fe1 C22 152.8(4) . . ?
C15A Fe1 C13 69.1(5) . . ?
C15A Fe1 C14A 41.2(4) . . ?
C15A Fe1 C16A 41.1(3) . . ?
C15A Fe1 C17A 69.8(5) . . ?
C15A Fe1 C18 157.1(4) . . ?
C15A Fe1 C19 122.1(4) . . ?
C15A Fe1 C20 108.8(5) . . ?
C15A Fe1 C21 125.0(4) . . ?
C15A Fe1 C22 160.9(4) . . ?
C16A Fe1 C17A 40.5(3) . . ?
C16A Fe1 C19 151.5(4) . . ?
C16A Fe1 C20 115.2(5) . . ?
C17B Fe1 C13 40.4(4) . . ?
C17B Fe1 C16B 40.0(4) . . ?
C17B Fe1 C19 175.3(4) . . ?
C17B Fe1 C20 143.4(4) . . ?
C17B Fe1 C21 116.9(4) . . ?
C18 Fe1 C13 110.99(15) . . ?
C18 Fe1 C14A 123.6(4) . . ?
C18 Fe1 C16B 178.4(5) . . ?
C18 Fe1 C16A 161.5(3) . . ?
C18 Fe1 C17B 139.5(4) . . ?
C18 Fe1 C17A 126.0(3) . . ?
C18 Fe1 C19 41.22(13) . . ?
C18 Fe1 C20 68.56(14) . . ?
C18 Fe1 C21 68.62(15) . . ?
C18 Fe1 C22 41.12(14) . . ?
C19 Fe1 C16B 139.1(5) . . ?
C19 Fe1 C17A 167.3(3) . . ?
C19 Fe1 C20 40.02(14) . . ?
C20 Fe1 C16B 112.7(5) . . ?
C20 Fe1 C17A 145.2(4) . . ?
C21 Fe1 C16B 113.0(5) . . ?
C21 Fe1 C16A 102.0(5) . . ?
C21 Fe1 C17A 110.4(4) . . ?
C21 Fe1 C19 67.78(15) . . ?
C21 Fe1 C20 40.30(15) . . ?
C22 Fe1 C13 115.64(16) . . ?
C22 Fe1 C16B 140.1(5) . . ?
C22 Fe1 C16A 121.6(3) . . ?
C22 Fe1 C17B 114.9(4) . . ?
C22 Fe1 C17A 101.5(3) . . ?
C22 Fe1 C19 68.67(14) . . ?
C22 Fe1 C20 68.28(15) . . ?
C22 Fe1 C21 40.59(15) . . ?
C1 P1 Au01 112.28(11) . . ?
C1 P1 C7 105.00(16) . . ?
C7 P1 Au01 111.03(12) . . ?
C18 P1 Au01 117.14(11) . . ?
C18 P1 C1 104.88(16) . . ?
C18 P1 C7 105.57(16) . . ?
F1 P2 F2 87.8(2) . . ?
F1 P2 F3 89.1(2) . . ?
F1 P2 F4 93.6(3) . . ?
F1 P2 F5 90.68(19) . . ?
F1 P2 F6 177.1(3) . . ?
F2 P2 F3 89.21(18) . . ?
F2 P2 F5 90.51(19) . . ?
F2 P2 F6 89.5(2) . . ?
F3 P2 F5 179.7(2) . . ?
F3 P2 F6 91.81(19) . . ?
F4 P2 F2 178.5(3) . . ?
F4 P2 F3 90.2(2) . . ?
F4 P2 F5 90.1(2) . . ?
F4 P2 F6 89.2(2) . . ?
F5 P2 F6 88.39(17) . . ?
C23 N1 C25 110.6(3) . . ?
C23 N1 C26 123.9(3) . . ?
C25 N1 C26 125.5(3) . . ?
C23 N2 C24 111.2(3) . . ?
C23 N2 C38 124.4(3) . . ?
C24 N2 C38 124.4(3) . . ?
C2 C1 P1 121.1(3) . . ?
C2 C1 C6 118.8(3) . . ?
C6 C1 P1 120.1(3) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.3(4) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.5(4) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(4) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.9(4) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.3(4) . . ?
C5 C6 H6 119.8 . . ?
C8 C7 P1 119.2(3) . . ?
C12 C7 P1 121.7(3) . . ?
C12 C7 C8 119.1(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(4) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.1(4) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.5(4) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 120.9(4) . . ?
C12 C11 H11 119.5 . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 119.9(4) . . ?
C11 C12 H12 120.0 . . ?
Fe1 C13 H13A 126.6 . . ?
Fe1 C13 H13 125.2 . . ?
C14A C13 Fe1 69.0(11) . . ?
C14A C13 H13 125.2 . . ?
C14B C13 Fe1 71.7(14) . . ?
C14B C13 H13A 126.6 . . ?
C14B C13 C17B 106.6(11) . . ?
C17B C13 Fe1 69.5(9) . . ?
C17B C13 H13A 126.6 . . ?
C17A C13 Fe1 70.9(7) . . ?
C17A C13 H13 125.2 . . ?
C17A C13 C14A 109.6(9) . . ?
Fe1 C14A H14A 126.8 . . ?
C13 C14A Fe1 70.1(10) . . ?
C13 C14A H14A 126.1 . . ?
C15A C14A Fe1 68.5(11) . . ?
C15A C14A C13 107.8(12) . . ?
C15A C14A H14A 126.1 . . ?
Fe1 C14B H14B 125.1 . . ?
C13 C14B Fe1 68.8(12) . . ?
C13 C14B H14B 125.6 . . ?
C13 C14B C15B 108.8(16) . . ?
C15B C14B Fe1 72.0(16) . . ?
C15B C14B H14B 125.6 . . ?
Fe1 C15B H15B 128.1 . . ?
C14B C15B Fe1 69.1(16) . . ?
C14B C15B H15B 125.7 . . ?
C16B C15B Fe1 68.6(13) . . ?
C16B C15B C14B 108.5(18) . . ?
C16B C15B H15B 125.7 . . ?
Fe1 C15A H15A 123.8 . . ?
C14A C15A Fe1 70.2(12) . . ?
C14A C15A H15A 126.7 . . ?
C14A C15A C16A 106.7(13) . . ?
C16A C15A Fe1 71.0(8) . . ?
C16A C15A H15A 126.7 . . ?
Fe1 C16B H16B 123.9 . . ?
C15B C16B Fe1 72.5(13) . . ?
C15B C16B H16B 126.6 . . ?
C15B C16B C17B 106.8(16) . . ?
C17B C16B Fe1 68.7(11) . . ?
C17B C16B H16B 126.6 . . ?
Fe1 C16A H16A 128.1 . . ?
C15A C16A Fe1 67.9(8) . . ?
C15A C16A H16A 125.1 . . ?
C15A C16A C17A 109.8(13) . . ?
C17A C16A Fe1 70.5(9) . . ?
C17A C16A H16A 125.1 . . ?
Fe1 C17B H17B 124.6 . . ?
C13 C17B Fe1 70.2(8) . . ?
C13 C17B H17B 125.4 . . ?
C16B C17B Fe1 71.4(11) . . ?
C16B C17B C13 109.1(11) . . ?
C16B C17B H17B 125.4 . . ?
Fe1 C17A H17A 126.6 . . ?
C13 C17A Fe1 69.0(6) . . ?
C13 C17A C16A 106.0(10) . . ?
C13 C17A H17A 127.0 . . ?
C16A C17A Fe1 68.9(9) . . ?
C16A C17A H17A 127.0 . . ?
P1 C18 Fe1 126.16(17) . . ?
C19 C18 Fe1 70.1(2) . . ?
C19 C18 P1 126.4(3) . . ?
C22 C18 Fe1 69.7(2) . . ?
C22 C18 P1 126.4(3) . . ?
C22 C18 C19 107.2(3) . . ?
Fe1 C19 H19 126.7 . . ?
C18 C19 Fe1 68.65(19) . . ?
C18 C19 H19 125.9 . . ?
C20 C19 Fe1 70.3(2) . . ?
C20 C19 C18 108.3(3) . . ?
C20 C19 H19 125.9 . . ?
Fe1 C20 H20 126.6 . . ?
C19 C20 Fe1 69.65(19) . . ?
C19 C20 H20 125.9 . . ?
C19 C20 C21 108.2(3) . . ?
C21 C20 Fe1 69.5(2) . . ?
C21 C20 H20 125.9 . . ?
Fe1 C21 H21 126.3 . . ?
C20 C21 Fe1 70.2(2) . . ?
C20 C21 H21 125.7 . . ?
C20 C21 C22 108.5(3) . . ?
C22 C21 Fe1 69.3(2) . . ?
C22 C21 H21 125.7 . . ?
Fe1 C22 H22 126.1 . . ?
C18 C22 Fe1 69.2(2) . . ?
C18 C22 H22 126.1 . . ?
C21 C22 Fe1 70.2(2) . . ?
C21 C22 C18 107.8(3) . . ?
C21 C22 H22 126.1 . . ?
N1 C23 Au01 123.3(2) . . ?
N2 C23 Au01 131.7(3) . . ?
N2 C23 N1 104.9(3) . . ?
N2 C24 H24 126.6 . . ?
C25 C24 N2 106.7(3) . . ?
C25 C24 H24 126.6 . . ?
N1 C25 H25 126.7 . . ?
C24 C25 N1 106.6(3) . . ?
C24 C25 H25 126.7 . . ?
C27 C26 N1 117.4(3) . . ?
C27 C26 C34 124.4(3) . . ?
C34 C26 N1 118.2(3) . . ?
C26 C27 C28 123.5(3) . . ?
C26 C27 C31 116.1(4) . . ?
C31 C27 C28 120.4(3) . . ?
C27 C28 H28 107.9 . . ?
C27 C28 C29 111.3(4) . . ?
C29 C28 H28 107.9 . . ?
C30 C28 C27 111.2(4) . . ?
C30 C28 H28 107.9 . . ?
C30 C28 C29 110.6(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 H31 119.3 . . ?
C32 C31 C27 121.3(4) . . ?
C32 C31 H31 119.3 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.3(4) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.0 . . ?
C32 C33 C34 122.0(4) . . ?
C34 C33 H33 119.0 . . ?
C26 C34 C35 122.6(3) . . ?
C33 C34 C26 115.9(3) . . ?
C33 C34 C35 121.4(4) . . ?
C34 C35 H35 104.4 . . ?
C34 C35 H35A 111.5 . . ?
C34 C35 C36 111.1(3) . . ?
C34 C35 C37A 113.8(10) . . ?
C34 C35 C37B 110.0(13) . . ?
C36 C35 H35 104.4 . . ?
C36 C35 H35A 111.5 . . ?
C36 C35 C37A 117.1(8) . . ?
C36 C35 C37B 100.7(9) . . ?
C37A C35 H35 104.4 . . ?
C37B C35 H35A 111.5 . . ?
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 C37A H37A 109.5 . . ?
C35 C37A H37B 109.5 . . ?
C35 C37A H37C 109.5 . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C35 C37B H37D 109.5 . . ?
C35 C37B H37E 109.5 . . ?
C35 C37B H37F 109.5 . . ?
H37D C37B H37E 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
C39 C38 N2 118.6(3) . . ?
C39 C38 C46 123.4(4) . . ?
C46 C38 N2 118.0(3) . . ?
C38 C39 C40 122.3(4) . . ?
C38 C39 C43 116.8(4) . . ?
C43 C39 C40 120.9(4) . . ?
C39 C40 H40 104.1 . . ?
C39 C40 H40A 111.7 . . ?
C39 C40 C41 113.0(4) . . ?
C39 C40 C42B 108.0(13) . . ?
C39 C40 C42A 112.3(12) . . ?
C41 C40 H40 104.1 . . ?
C41 C40 H40A 111.7 . . ?
C41 C40 C42B 100.2(10) . . ?
C41 C40 C42A 117.5(9) . . ?
C42B C40 H40A 111.7 . . ?
C42A C40 H40 104.1 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42B H42A 109.5 . . ?
C40 C42B H42B 109.5 . . ?
C40 C42B H42C 109.5 . . ?
H42A C42B H42B 109.5 . . ?
H42A C42B H42C 109.5 . . ?
H42B C42B H42C 109.5 . . ?
C40 C42A H42D 109.5 . . ?
C40 C42A H42E 109.5 . . ?
C40 C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C39 C43 H43 119.5 . . ?
C44 C43 C39 121.0(4) . . ?
C44 C43 H43 119.5 . . ?
C43 C44 H44 119.6 . . ?
C45 C44 C43 120.9(4) . . ?
C45 C44 H44 119.6 . . ?
C44 C45 H45 119.5 . . ?
C44 C45 C46 121.0(4) . . ?
C46 C45 H45 119.5 . . ?
C38 C46 C47 122.7(3) . . ?
C45 C46 C38 116.9(4) . . ?
C45 C46 C47 120.3(4) . . ?
C46 C47 H47 107.4 . . ?
C46 C47 C48 111.7(3) . . ?
C48 C47 H47 107.4 . . ?
C49 C47 C46 111.4(4) . . ?
C49 C47 H47 107.4 . . ?
C49 C47 C48 111.2(4) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Cl2 C50 H50C 110.1 . . ?
Cl2 C50 H50D 110.1 . . ?
Cl2 C50 H50A 108.9 . . ?
Cl2 C50 H50B 108.9 . . ?
Cl3 C50 Cl2 108.0(5) . . ?
Cl3 C50 H50C 110.1 . . ?
Cl3 C50 H50D 110.1 . . ?
Cl4 C50 Cl2 113.3(4) . . ?
Cl4 C50 H50A 108.9 . . ?
Cl4 C50 H50B 108.9 . . ?
H50C C50 H50D 108.4 . . ?
H50A C50 H50B 107.7 . . ?

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
Au01 P1 C1 C2 159.2(3) . . . . ?
Au01 P1 C1 C6 -20.1(3) . . . . ?
Au01 P1 C7 C8 -32.7(3) . . . . ?
Au01 P1 C7 C12 149.4(3) . . . . ?
Au01 P1 C18 Fe1 48.0(2) . . . . ?
Au01 P1 C18 C19 139.0(3) . . . . ?
Au01 P1 C18 C22 -42.2(3) . . . . ?
Fe1 C13 C14A C15A 58.3(14) . . . . ?
Fe1 C13 C14B C15B 61.2(19) . . . . ?
Fe1 C13 C17B C16B -61.0(14) . . . . ?
Fe1 C13 C17A C16A -59.3(10) . . . . ?
Fe1 C14A C15A C16A 62.1(11) . . . . ?
Fe1 C14B C15B C16B 57.4(17) . . . . ?
Fe1 C15B C16B C17B 60.4(14) . . . . ?
Fe1 C15A C16A C17A 58.1(11) . . . . ?
Fe1 C16B C17B C13 60.3(12) . . . . ?
Fe1 C16A C17A C13 59.3(9) . . . . ?
Fe1 C18 C19 C20 -59.4(2) . . . . ?
Fe1 C18 C22 C21 59.8(3) . . . . ?
Fe1 C19 C20 C21 -58.9(3) . . . . ?
Fe1 C20 C21 C22 -58.9(3) . . . . ?
Fe1 C21 C22 C18 -59.2(2) . . . . ?
P1 C1 C2 C3 179.4(3) . . . . ?
P1 C1 C6 C5 -179.5(3) . . . . ?
P1 C7 C8 C9 -177.6(3) . . . . ?
P1 C7 C12 C11 178.3(3) . . . . ?
P1 C18 C19 Fe1 -120.9(3) . . . . ?
P1 C18 C19 C20 179.8(3) . . . . ?
P1 C18 C22 Fe1 120.6(3) . . . . ?
P1 C18 C22 C21 -179.6(3) . . . . ?
N1 C26 C27 C28 -0.6(5) . . . . ?
N1 C26 C27 C31 -179.3(3) . . . . ?
N1 C26 C34 C33 178.9(3) . . . . ?
N1 C26 C34 C35 0.5(5) . . . . ?
N2 C24 C25 N1 -0.4(5) . . . . ?
N2 C38 C39 C40 0.8(5) . . . . ?
N2 C38 C39 C43 179.8(3) . . . . ?
N2 C38 C46 C45 179.2(3) . . . . ?
N2 C38 C46 C47 -2.5(5) . . . . ?
C1 P1 C7 C8 88.9(3) . . . . ?
C1 P1 C7 C12 -89.1(3) . . . . ?
C1 P1 C18 Fe1 -77.2(2) . . . . ?
C1 P1 C18 C19 13.7(3) . . . . ?
C1 P1 C18 C22 -167.5(3) . . . . ?
C1 C2 C3 C4 0.9(6) . . . . ?
C2 C1 C6 C5 1.3(6) . . . . ?
C2 C3 C4 C5 -0.4(7) . . . . ?
C3 C4 C5 C6 0.3(6) . . . . ?
C4 C5 C6 C1 -0.8(6) . . . . ?
C6 C1 C2 C3 -1.3(6) . . . . ?
C7 P1 C1 C2 38.4(3) . . . . ?
C7 P1 C1 C6 -140.8(3) . . . . ?
C7 P1 C18 Fe1 172.2(2) . . . . ?
C7 P1 C18 C19 -96.9(3) . . . . ?
C7 P1 C18 C22 81.9(3) . . . . ?
C7 C8 C9 C10 -1.0(6) . . . . ?
C8 C7 C12 C11 0.4(6) . . . . ?
C8 C9 C10 C11 0.8(7) . . . . ?
C9 C10 C11 C12 -0.1(7) . . . . ?
C10 C11 C12 C7 -0.5(6) . . . . ?
C12 C7 C8 C9 0.4(6) . . . . ?
C13 C14A C15A Fe1 -59.3(13) . . . . ?
C13 C14A C15A C16A 3(2) . . . . ?
C13 C14B C15B Fe1 -59.2(17) . . . . ?
C13 C14B C15B C16B -2(3) . . . . ?
C14A C13 C17A Fe1 58.3(11) . . . . ?
C14A C13 C17A C16A -1.0(17) . . . . ?
C14A C15A C16A Fe1 -61.6(13) . . . . ?
C14A C15A C16A C17A -3.5(19) . . . . ?
C14B C13 C17B Fe1 62.5(14) . . . . ?
C14B C13 C17B C16B 1(2) . . . . ?
C14B C15B C16B Fe1 -57.7(19) . . . . ?
C14B C15B C16B C17B 3(3) . . . . ?
C15B C16B C17B Fe1 -62.8(15) . . . . ?
C15B C16B C17B C13 -3(2) . . . . ?
C15A C16A C17A Fe1 -56.6(11) . . . . ?
C15A C16A C17A C13 2.8(16) . . . . ?
C17B C13 C14B Fe1 -61.0(11) . . . . ?
C17B C13 C14B C15B 0(3) . . . . ?
C17A C13 C14A Fe1 -59.4(9) . . . . ?
C17A C13 C14A C15A -1(2) . . . . ?
C18 P1 C1 C2 -72.6(3) . . . . ?
C18 P1 C1 C6 108.2(3) . . . . ?
C18 P1 C7 C8 -160.6(3) . . . . ?
C18 P1 C7 C12 21.4(3) . . . . ?
C18 C19 C20 Fe1 58.3(2) . . . . ?
C18 C19 C20 C21 -0.6(4) . . . . ?
C19 C18 C22 Fe1 -60.4(2) . . . . ?
C19 C18 C22 C21 -0.7(4) . . . . ?
C19 C20 C21 Fe1 59.0(3) . . . . ?
C19 C20 C21 C22 0.2(4) . . . . ?
C20 C21 C22 Fe1 59.5(3) . . . . ?
C20 C21 C22 C18 0.3(4) . . . . ?
C22 C18 C19 Fe1 60.1(2) . . . . ?
C22 C18 C19 C20 0.8(4) . . . . ?
C23 N1 C25 C24 0.2(5) . . . . ?
C23 N1 C26 C27 93.3(4) . . . . ?
C23 N1 C26 C34 -85.4(4) . . . . ?
C23 N2 C24 C25 0.5(5) . . . . ?
C23 N2 C38 C39 -94.5(4) . . . . ?
C23 N2 C38 C46 86.5(4) . . . . ?
C24 N2 C23 Au01 -178.4(3) . . . . ?
C24 N2 C23 N1 -0.4(4) . . . . ?
C24 N2 C38 C39 88.2(5) . . . . ?
C24 N2 C38 C46 -90.7(4) . . . . ?
C25 N1 C23 Au01 178.3(3) . . . . ?
C25 N1 C23 N2 0.1(4) . . . . ?
C25 N1 C26 C27 -86.1(5) . . . . ?
C25 N1 C26 C34 95.2(4) . . . . ?
C26 N1 C23 Au01 -1.1(5) . . . . ?
C26 N1 C23 N2 -179.3(3) . . . . ?
C26 N1 C25 C24 179.6(4) . . . . ?
C26 C27 C28 C29 123.5(4) . . . . ?
C26 C27 C28 C30 -112.7(5) . . . . ?
C26 C27 C31 C32 0.4(6) . . . . ?
C26 C34 C35 C36 108.9(4) . . . . ?
C26 C34 C35 C37A -116.4(7) . . . . ?
C26 C34 C35 C37B -140.5(8) . . . . ?
C27 C26 C34 C33 0.3(5) . . . . ?
C27 C26 C34 C35 -178.1(4) . . . . ?
C27 C31 C32 C33 0.2(6) . . . . ?
C28 C27 C31 C32 -178.4(4) . . . . ?
C31 C27 C28 C29 -57.8(5) . . . . ?
C31 C27 C28 C30 66.0(5) . . . . ?
C31 C32 C33 C34 -0.5(6) . . . . ?
C32 C33 C34 C26 0.3(6) . . . . ?
C32 C33 C34 C35 178.7(4) . . . . ?
C33 C34 C35 C36 -69.4(5) . . . . ?
C33 C34 C35 C37A 65.3(8) . . . . ?
C33 C34 C35 C37B 41.2(8) . . . . ?
C34 C26 C27 C28 178.1(4) . . . . ?
C34 C26 C27 C31 -0.7(5) . . . . ?
C38 N2 C23 Au01 4.0(6) . . . . ?
C38 N2 C23 N1 -178.0(3) . . . . ?
C38 N2 C24 C25 178.1(4) . . . . ?
C38 C39 C40 C41 -125.9(5) . . . . ?
C38 C39 C40 C42B 124.2(9) . . . . ?
C38 C39 C40 C42A 98.2(9) . . . . ?
C38 C39 C43 C44 1.0(6) . . . . ?
C38 C46 C47 C48 -116.6(4) . . . . ?
C38 C46 C47 C49 118.4(5) . . . . ?
C39 C38 C46 C45 0.3(5) . . . . ?
C39 C38 C46 C47 178.6(3) . . . . ?
C39 C43 C44 C45 0.3(6) . . . . ?
C40 C39 C43 C44 -179.9(4) . . . . ?
C43 C39 C40 C41 55.1(6) . . . . ?
C43 C39 C40 C42B -54.8(9) . . . . ?
C43 C39 C40 C42A -80.8(9) . . . . ?
C43 C44 C45 C46 -1.3(6) . . . . ?
C44 C45 C46 C38 1.0(5) . . . . ?
C44 C45 C46 C47 -177.3(3) . . . . ?
C45 C46 C47 C48 61.7(5) . . . . ?
C45 C46 C47 C49 -63.4(5) . . . . ?
C46 C38 C39 C40 179.7(4) . . . . ?
C46 C38 C39 C43 -1.3(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
