# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

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

data_ESY392
_database_code_depnum_ccdc_archive 'CCDC 2402916'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;Indiana University
United States of America
;
_audit_update_record             
;
2024-11-14 deposited with the CCDC.	2024-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 (IDipp)AuGa(CP)(NacNac)*tol
;
_contact_author_fax              '+1 (812) 855-8300'
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         'C57 H77 Au Ga N4 P, C7 H8'
_chemical_formula_sum            'C64 H85 Au Ga N4 P'
_chemical_formula_weight         1208.01

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   12.71270(10)
_cell_length_b                   22.9597(2)
_cell_length_c                   21.0072(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.5020(10)
_cell_angle_gamma                90
_cell_volume                     6064.19(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    39077
_cell_measurement_theta_min      3.7990
_cell_measurement_theta_max      76.3950

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_F_000             2488
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    5.572
_shelx_estimated_absorpt_T_min   0.374
_shelx_estimated_absorpt_T_max   0.664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67050
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.57a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.5035
_diffrn_reflns_number            67534
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.831
_diffrn_reflns_theta_max         76.460
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12642
_reflns_number_gt                11600
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_structure_solution    'SUPERFLIP (Palatinus, Chapius 2007)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    .
_computing_publication_material  .
_refine_special_details          .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0248P)²+2.5763P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     .
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12642
_refine_ls_number_parameters     728
_refine_ls_number_restraints     129
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0211
_refine_ls_wR_factor_ref         0.0523
_refine_ls_wR_factor_gt          0.0505
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.31987(2) 0.13218(2) 0.19871(2) 0.01819(3) Uani 1 1 d . . . . .
Ga1 Ga 0.29060(2) 0.23526(2) 0.18456(2) 0.01811(5) Uani 1 1 d . . . . .
N1 N 0.29074(13) -0.00263(7) 0.21684(7) 0.0203(3) Uani 1 1 d . . . . .
N2 N 0.43960(13) 0.02797(7) 0.26491(7) 0.0199(3) Uani 1 1 d . . . . .
N3 N 0.14521(13) 0.26750(7) 0.15287(7) 0.0193(3) Uani 1 1 d . . . . .
N4 N 0.35605(14) 0.27769(7) 0.11658(8) 0.0229(3) Uani 1 1 d . . . . .
C1 C 0.33015(16) 0.29137(9) 0.25885(9) 0.0243(4) Uani 1 1 d . . . . .
P1 P 0.36730(5) 0.33087(3) 0.31774(3) 0.03721(13) Uani 1 1 d . . . . .
C2 C 0.35222(15) 0.04589(8) 0.22435(8) 0.0183(3) Uani 1 1 d . . . . .
C3 C 0.33757(17) -0.04940(9) 0.25216(10) 0.0267(4) Uani 1 1 d . . . . .
H3 H 0.308950 -0.087418 0.254594 0.032 Uiso 1 1 calc R U . . .
C4 C 0.43196(17) -0.02985(9) 0.28230(10) 0.0253(4) Uani 1 1 d . . . . .
H4 H 0.483292 -0.051559 0.310097 0.030 Uiso 1 1 calc R U . . .
C5 C 0.19140(16) -0.00805(8) 0.17418(9) 0.0225(4) Uani 1 1 d . . . . .
C6 C 0.09719(17) 0.00159(9) 0.19839(10) 0.0266(4) Uani 1 1 d . . . . .
C7 C 0.00205(18) -0.00771(11) 0.15650(12) 0.0357(5) Uani 1 1 d . . . . .
H7 H -0.064059 -0.001377 0.171358 0.043 Uiso 1 1 calc R U . . .
C8 C 0.0032(2) -0.02593(11) 0.09394(12) 0.0377(5) Uani 1 1 d . . . . .
H8 H -0.061992 -0.032357 0.066347 0.045 Uiso 1 1 calc R U . . .
C9 C 0.0981(2) -0.03485(10) 0.07131(10) 0.0342(5) Uani 1 1 d . . . . .
H9 H 0.097460 -0.046930 0.028001 0.041 Uiso 1 1 calc R U . . .
C10 C 0.19504(18) -0.02651(9) 0.11065(10) 0.0264(4) Uani 1 1 d . . . . .
C11 C 0.09429(19) 0.02049(11) 0.26721(11) 0.0334(5) Uani 1 1 d . . . . .
H11 H 0.169163 0.022161 0.289860 0.040 Uiso 1 1 calc R U . . .
C12 C 0.0466(3) 0.08127(14) 0.26863(15) 0.0581(8) Uani 1 1 d . . . . .
H12A H 0.045171 0.092960 0.313360 0.087 Uiso 1 1 calc R U . . .
H12B H 0.089949 0.108915 0.248221 0.087 Uiso 1 1 calc R U . . .
H12C H -0.026056 0.081033 0.245212 0.087 Uiso 1 1 calc R U . . .
C13 C 0.0337(3) -0.02309(15) 0.30239(15) 0.0636(9) Uani 1 1 d . . . . .
H13A H 0.033008 -0.009833 0.346676 0.095 Uiso 1 1 calc R U . . .
H13B H -0.039556 -0.026318 0.280245 0.095 Uiso 1 1 calc R U . . .
H13C H 0.068458 -0.061210 0.302941 0.095 Uiso 1 1 calc R U . . .
C14 C 0.2995(2) -0.03622(10) 0.08556(11) 0.0333(5) Uani 1 1 d . . . . .
H14 H 0.356246 -0.039389 0.123811 0.040 Uiso 1 1 calc R U . . .
C15 C 0.3264(3) 0.01605(13) 0.04668(15) 0.0500(7) Uani 1 1 d . . . . .
H15A H 0.394067 0.009114 0.030817 0.075 Uiso 1 1 calc R U . . .
H15B H 0.269988 0.021931 0.010106 0.075 Uiso 1 1 calc R U . . .
H15C H 0.332614 0.050822 0.074031 0.075 Uiso 1 1 calc R U . . .
C16 C 0.3017(3) -0.09230(13) 0.04721(16) 0.0579(8) Uani 1 1 d . . . . .
H16A H 0.370907 -0.096165 0.032336 0.087 Uiso 1 1 calc R U . . .
H16B H 0.290396 -0.125589 0.074603 0.087 Uiso 1 1 calc R U . . .
H16C H 0.245299 -0.091274 0.010001 0.087 Uiso 1 1 calc R U . . .
C17 C 0.53470(17) 0.06162(9) 0.28461(10) 0.0272(4) Uani 1 1 d . . . . .
C18 C 0.5435(3) 0.09335(11) 0.34165(12) 0.0447(7) Uani 1 1 d . . . . .
C19 C 0.6432(4) 0.12038(13) 0.36098(18) 0.0754(14) Uani 1 1 d . . . . .
H19 H 0.653254 0.142841 0.399383 0.091 Uiso 1 1 calc R U . . .
C20 C 0.7257(3) 0.11520(17) 0.3261(2) 0.0848(16) Uani 1 1 d . . . . .
H20 H 0.792045 0.133275 0.340896 0.102 Uiso 1 1 calc R U . . .
C21 C 0.7126(2) 0.08415(16) 0.27030(19) 0.0646(10) Uani 1 1 d . . . . .
H21 H 0.770509 0.080694 0.246661 0.078 Uiso 1 1 calc R U . . .
C22 C 0.61637(19) 0.05736(11) 0.24706(13) 0.0378(5) Uani 1 1 d . . . . .
C23 C 0.4535(3) 0.09879(14) 0.38025(12) 0.0605(9) Uani 1 1 d . . . . .
H23 H 0.394805 0.071652 0.362703 0.073 Uiso 1 1 calc R U . A 1
C24 C 0.4073(12) 0.1567(4) 0.3959(6) 0.083(3) Uani 0.58(2) 1 d . . P B 1
H24A H 0.349711 0.150359 0.421364 0.124 Uiso 0.58(2) 1 calc R U P B 1
H24B H 0.462989 0.180546 0.420620 0.124 Uiso 0.58(2) 1 calc R U P B 1
H24C H 0.379343 0.176920 0.355852 0.124 Uiso 0.58(2) 1 calc R U P B 1
C25 C 0.5035(10) 0.0786(6) 0.4495(3) 0.071(3) Uani 0.58(2) 1 d . . P B 1
H25A H 0.449600 0.080824 0.478279 0.107 Uiso 0.58(2) 1 calc R U P B 1
H25B H 0.528690 0.038415 0.447746 0.107 Uiso 0.58(2) 1 calc R U P B 1
H25C H 0.563379 0.104094 0.465670 0.107 Uiso 0.58(2) 1 calc R U P B 1
C24A C 0.4373(10) 0.1679(5) 0.3782(6) 0.050(3) Uani 0.42(2) 1 d . . P B 2
H24D H 0.379480 0.178416 0.402155 0.076 Uiso 0.42(2) 1 calc R U P B 2
H24E H 0.503177 0.187000 0.397911 0.076 Uiso 0.42(2) 1 calc R U P B 2
H24F H 0.419453 0.180741 0.333450 0.076 Uiso 0.42(2) 1 calc R U P B 2
C25A C 0.4486(14) 0.0558(5) 0.4390(6) 0.060(4) Uani 0.42(2) 1 d . . P B 2
H25D H 0.385749 0.064809 0.459179 0.090 Uiso 0.42(2) 1 calc R U P B 2
H25E H 0.444196 0.015529 0.423436 0.090 Uiso 0.42(2) 1 calc R U P B 2
H25F H 0.512800 0.060601 0.470694 0.090 Uiso 0.42(2) 1 calc R U P B 2
C26 C 0.6025(2) 0.02583(15) 0.18282(14) 0.0502(7) Uani 1 1 d . . . . .
H26 H 0.527330 0.011598 0.175324 0.060 Uiso 1 1 calc R U . C 1
C27 C 0.616(2) 0.0627(7) 0.1263(6) 0.089(5) Uani 0.55(3) 1 d . . P D 1
H27A H 0.605430 0.038873 0.087229 0.134 Uiso 0.55(3) 1 calc R U P D 1
H27B H 0.563004 0.094176 0.122232 0.134 Uiso 0.55(3) 1 calc R U P D 1
H27C H 0.687412 0.079473 0.132338 0.134 Uiso 0.55(3) 1 calc R U P D 1
C28 C 0.6764(7) -0.0312(6) 0.1828(8) 0.079(4) Uani 0.55(3) 1 d . . P D 1
H28A H 0.667967 -0.055630 0.219973 0.118 Uiso 0.55(3) 1 calc R U P D 1
H28B H 0.655234 -0.053241 0.143081 0.118 Uiso 0.55(3) 1 calc R U P D 1
H28C H 0.750962 -0.019289 0.185466 0.118 Uiso 0.55(3) 1 calc R U P D 1
C27A C 0.5778(8) 0.0778(7) 0.1311(7) 0.050(3) Uani 0.45(3) 1 d . . P D 2
H27D H 0.510323 0.096464 0.136388 0.075 Uiso 0.45(3) 1 calc R U P D 2
H27E H 0.635233 0.106642 0.138044 0.075 Uiso 0.45(3) 1 calc R U P D 2
H27F H 0.572963 0.061914 0.087477 0.075 Uiso 0.45(3) 1 calc R U P D 2
C28A C 0.7032(18) -0.0022(13) 0.1752(7) 0.097(7) Uani 0.45(3) 1 d . . P D 2
H28D H 0.695371 -0.022740 0.133869 0.146 Uiso 0.45(3) 1 calc R U P D 2
H28E H 0.758893 0.027440 0.176295 0.146 Uiso 0.45(3) 1 calc R U P D 2
H28F H 0.722714 -0.030054 0.210286 0.146 Uiso 0.45(3) 1 calc R U P D 2
C29 C 0.13477(16) 0.31973(8) 0.12557(9) 0.0215(4) Uani 1 1 d . . . . .
C30 C 0.22002(17) 0.35164(8) 0.10783(9) 0.0239(4) Uani 1 1 d . . . . .
H30 H 0.208469 0.392231 0.101368 0.029 Uiso 1 1 calc R U . . .
C31 C 0.32039(17) 0.33067(9) 0.09852(9) 0.0240(4) Uani 1 1 d . . . . .
C32 C 0.02492(17) 0.34613(9) 0.10960(11) 0.0290(4) Uani 1 1 d . . . . .
H32A H 0.030330 0.384468 0.089833 0.044 Uiso 1 1 calc R U . . .
H32B H -0.019906 0.320648 0.079501 0.044 Uiso 1 1 calc R U . . .
H32C H -0.006768 0.350368 0.149135 0.044 Uiso 1 1 calc R U . . .
C33 C 0.3881(2) 0.37057(10) 0.06443(12) 0.0346(5) Uani 1 1 d . . . . .
H33A H 0.350639 0.407535 0.054548 0.052 Uiso 1 1 calc R U . . .
H33B H 0.455721 0.377903 0.092220 0.052 Uiso 1 1 calc R U . . .
H33C H 0.401823 0.352213 0.024354 0.052 Uiso 1 1 calc R U . . .
C34 C 0.05075(16) 0.23614(9) 0.16225(10) 0.0236(4) Uani 1 1 d . . . . .
C35 C 0.00617(17) 0.24416(10) 0.21889(11) 0.0282(4) Uani 1 1 d . . . . .
C36 C -0.08874(19) 0.21480(11) 0.22477(13) 0.0369(5) Uani 1 1 d . . . . .
H36 H -0.120512 0.219850 0.262583 0.044 Uiso 1 1 calc R U . . .
C37 C -0.13641(19) 0.17886(11) 0.17666(14) 0.0403(6) Uani 1 1 d . . . . .
H37 H -0.201560 0.160058 0.180957 0.048 Uiso 1 1 calc R U . . .
C38 C -0.09004(19) 0.17004(11) 0.12231(13) 0.0380(5) Uani 1 1 d . . . . .
H38 H -0.122783 0.144287 0.089903 0.046 Uiso 1 1 calc R U . . .
C39 C 0.00427(17) 0.19822(9) 0.11382(10) 0.0283(4) Uani 1 1 d . . . . .
C40 C 0.05753(19) 0.28233(11) 0.27365(11) 0.0334(5) Uani 1 1 d . . . . .
H40 H 0.117064 0.304109 0.258246 0.040 Uiso 1 1 calc R U . . .
C41 C 0.1053(2) 0.24435(13) 0.33056(12) 0.0468(6) Uani 1 1 d . . . . .
H41A H 0.138386 0.269297 0.365789 0.070 Uiso 1 1 calc R U . . .
H41B H 0.048996 0.221020 0.345260 0.070 Uiso 1 1 calc R U . . .
H41C H 0.159161 0.218437 0.317063 0.070 Uiso 1 1 calc R U . . .
C42 C -0.0199(2) 0.32724(13) 0.29474(14) 0.0484(7) Uani 1 1 d . . . . .
H42A H 0.017053 0.350738 0.330117 0.073 Uiso 1 1 calc R U . . .
H42B H -0.046087 0.352645 0.258354 0.073 Uiso 1 1 calc R U . . .
H42C H -0.079936 0.307006 0.309223 0.073 Uiso 1 1 calc R U . . .
C43 C 0.0534(2) 0.18700(10) 0.05349(11) 0.0350(5) Uani 1 1 d . . . . .
H43 H 0.115639 0.213776 0.054122 0.042 Uiso 1 1 calc R U . . .
C44 C 0.0943(2) 0.12487(12) 0.05329(13) 0.0459(6) Uani 1 1 d . . . . .
H44A H 0.125887 0.118132 0.014103 0.069 Uiso 1 1 calc R U . . .
H44B H 0.148245 0.118644 0.091097 0.069 Uiso 1 1 calc R U . . .
H44C H 0.035158 0.097719 0.054534 0.069 Uiso 1 1 calc R U . . .
C45 C -0.0241(3) 0.19942(14) -0.00771(13) 0.0562(8) Uani 1 1 d . . . . .
H45A H 0.010749 0.191630 -0.045428 0.084 Uiso 1 1 calc R U . . .
H45B H -0.086709 0.174271 -0.008969 0.084 Uiso 1 1 calc R U . . .
H45C H -0.046270 0.240316 -0.008016 0.084 Uiso 1 1 calc R U . . .
C46 C 0.45058(17) 0.25705(9) 0.09345(10) 0.0271(4) Uani 1 1 d . . . . .
C47 C 0.55109(19) 0.26684(10) 0.12877(12) 0.0330(5) Uani 1 1 d . . . . .
C48 C 0.6405(2) 0.24971(12) 0.10184(15) 0.0454(6) Uani 1 1 d . . . . .
H48 H 0.709321 0.256211 0.125197 0.054 Uiso 1 1 calc R U . . .
C49 C 0.6310(2) 0.22371(13) 0.04242(15) 0.0494(7) Uani 1 1 d . . . . .
H49 H 0.692859 0.213417 0.024585 0.059 Uiso 1 1 calc R U . . .
C50 C 0.5315(2) 0.21253(12) 0.00861(13) 0.0430(6) Uani 1 1 d . . . . .
H50 H 0.525580 0.193941 -0.032169 0.052 Uiso 1 1 calc R U . . .
C51 C 0.4394(2) 0.22811(11) 0.03340(11) 0.0346(5) Uani 1 1 d . . . . .
C52 C 0.56465(19) 0.29324(12) 0.19581(13) 0.0387(5) Uani 1 1 d . . . . .
H52 H 0.495021 0.310766 0.202309 0.046 Uiso 1 1 calc R U . . .
C53 C 0.5914(2) 0.24492(14) 0.24634(14) 0.0486(7) Uani 1 1 d . . . . .
H53A H 0.600118 0.262016 0.289542 0.073 Uiso 1 1 calc R U . . .
H53B H 0.533511 0.216346 0.242077 0.073 Uiso 1 1 calc R U . . .
H53C H 0.657605 0.225605 0.239586 0.073 Uiso 1 1 calc R U . . .
C54 C 0.6486(2) 0.34126(15) 0.20566(17) 0.0575(8) Uani 1 1 d . . . . .
H54A H 0.653667 0.356517 0.249577 0.086 Uiso 1 1 calc R U . . .
H54B H 0.717589 0.325323 0.198927 0.086 Uiso 1 1 calc R U . . .
H54C H 0.628321 0.372763 0.174797 0.086 Uiso 1 1 calc R U . . .
C55 C 0.3315(2) 0.21207(15) -0.00297(12) 0.0501(7) Uani 1 1 d . . . . .
H55 H 0.284778 0.205357 0.030673 0.060 Uiso 1 1 calc R U . E 1
C56 C 0.3306(9) 0.1520(5) -0.0421(4) 0.049(2) Uani 0.71(2) 1 d . . P F 1
H56A H 0.366342 0.121669 -0.013939 0.074 Uiso 0.71(2) 1 calc R U P F 1
H56B H 0.256964 0.140232 -0.056985 0.074 Uiso 0.71(2) 1 calc R U P F 1
H56C H 0.368022 0.157275 -0.079271 0.074 Uiso 0.71(2) 1 calc R U P F 1
C57 C 0.2784(8) 0.2565(2) -0.0452(4) 0.058(2) Uani 0.71(2) 1 d . . P F 1
H57A H 0.209649 0.241622 -0.066216 0.087 Uiso 0.71(2) 1 calc R U P F 1
H57B H 0.266955 0.291217 -0.019991 0.087 Uiso 0.71(2) 1 calc R U P F 1
H57C H 0.322661 0.266649 -0.078022 0.087 Uiso 0.71(2) 1 calc R U P F 1
C56A C 0.325(3) 0.1613(13) -0.0262(14) 0.084(10) Uani 0.29(2) 1 d . . P F 2
H56D H 0.252512 0.154785 -0.048754 0.126 Uiso 0.29(2) 1 calc R U P F 2
H56E H 0.375798 0.156859 -0.056529 0.126 Uiso 0.29(2) 1 calc R U P F 2
H56F H 0.340530 0.132793 0.008624 0.126 Uiso 0.29(2) 1 calc R U P F 2
C57A C 0.3225(16) 0.2613(5) -0.0706(9) 0.055(4) Uani 0.29(2) 1 d . . P F 2
H57D H 0.327427 0.301589 -0.054910 0.083 Uiso 0.29(2) 1 calc R U P F 2
H57E H 0.380904 0.253513 -0.095049 0.083 Uiso 0.29(2) 1 calc R U P F 2
H57F H 0.254373 0.255621 -0.098427 0.083 Uiso 0.29(2) 1 calc R U P F 2
C1S C 0.7228(5) 0.9586(3) 0.3803(3) 0.0421(14) Uani 0.5 1 d D U P G -1
H1S1 H 0.735461 0.925725 0.352686 0.063 Uiso 0.5 1 calc R U P G -1
H1S2 H 0.647098 0.968790 0.372907 0.063 Uiso 0.5 1 calc R U P G -1
H1S3 H 0.764855 0.992203 0.369977 0.063 Uiso 0.5 1 calc R U P G -1
C2S C 0.7536(2) 0.94282(12) 0.44664(12) 0.0465(14) Uani 0.5 1 d DG U P G -1
C3S C 0.7425(2) 0.98331(12) 0.49487(14) 0.0524(13) Uani 0.5 1 d DG U P G -1
H3S H 0.722200 1.022240 0.483724 0.063 Uiso 0.5 1 calc R U P G -1
C4S C 0.7612(2) 0.96652(15) 0.55951(15) 0.0609(16) Uani 0.5 1 d DG U P G -1
H4S H 0.753623 0.994047 0.592291 0.073 Uiso 0.5 1 calc R U P G -1
C5S C 0.7910(3) 0.90924(16) 0.57591(15) 0.0666(18) Uani 0.5 1 d DG U P G -1
H5S H 0.803695 0.897830 0.619842 0.080 Uiso 0.5 1 calc R U P G -1
C6S C 0.8021(3) 0.86875(13) 0.52768(16) 0.0671(18) Uani 0.5 1 d DG U P G -1
H6S H 0.822378 0.829813 0.538827 0.081 Uiso 0.5 1 calc R U P G -1
C7S C 0.7834(3) 0.88553(11) 0.46304(14) 0.0573(18) Uani 0.5 1 d DG U P G -1
H7S H 0.790981 0.858009 0.430257 0.069 Uiso 0.5 1 calc R U P G -1
C1T C 0.7051(3) 0.94635(18) 0.40037(17) 0.100(4) Uani 0.5 1 d DG U P G -2
H1T1 H 0.668979 0.909116 0.404388 0.149 Uiso 0.5 1 calc R U P G -2
H1T2 H 0.659113 0.978334 0.410256 0.149 Uiso 0.5 1 calc R U P G -2
H1T3 H 0.720659 0.950724 0.356298 0.149 Uiso 0.5 1 calc R U P G -2
C2T C 0.8046(2) 0.94765(11) 0.44544(12) 0.0540(16) Uani 0.5 1 d DG U P G -2
C3T C 0.8193(2) 0.89933(10) 0.48470(12) 0.069(2) Uani 0.5 1 d DG U P G -2
H3T H 0.769512 0.868249 0.479008 0.083 Uiso 0.5 1 calc R U P G -2
C4T C 0.9064(3) 0.89611(15) 0.53223(15) 0.089(2) Uani 0.5 1 d DG U P G -2
H4T H 0.916559 0.862815 0.559280 0.107 Uiso 0.5 1 calc R U P G -2
C5T C 0.9787(3) 0.9412(2) 0.54050(17) 0.094(3) Uani 0.5 1 d DG U P G -2
H5T H 1.038697 0.939001 0.573252 0.112 Uiso 0.5 1 calc R U P G -2
C6T C 0.9640(3) 0.98953(19) 0.50124(19) 0.079(2) Uani 0.5 1 d DG U P G -2
H6T H 1.013801 1.020617 0.506934 0.095 Uiso 0.5 1 calc R U P G -2
C7T C 0.8769(3) 0.99275(15) 0.45371(16) 0.0575(15) Uani 0.5 1 d DG U P G -2
H7T H 0.866770 1.026043 0.426647 0.069 Uiso 0.5 1 calc R U P G -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 C2 2.0782(18) . ?
Au1 Ga1 2.4074(2) . ?
Ga1 N4 2.0079(16) . ?
Ga1 N3 2.0108(16) . ?
Ga1 C1 2.029(2) . ?
N1 C2 1.357(2) . ?
N1 C3 1.388(2) . ?
N1 C5 1.442(2) . ?
N2 C2 1.360(2) . ?
N2 C4 1.384(2) . ?
N2 C17 1.443(3) . ?
N3 C29 1.327(2) . ?
N3 C34 1.439(3) . ?
N4 C31 1.334(3) . ?
N4 C46 1.441(3) . ?
C1 P1 1.550(2) . ?
C3 C4 1.348(3) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 C6 1.386(3) . ?
C5 C10 1.408(3) . ?
C6 C7 1.403(3) . ?
C6 C11 1.515(3) . ?
C7 C8 1.381(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.376(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(3) . ?
C9 H9 0.9500 . ?
C10 C14 1.516(3) . ?
C11 C13 1.520(4) . ?
C11 C12 1.524(4) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.519(3) . ?
C14 C16 1.521(3) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.393(3) . ?
C17 C22 1.397(3) . ?
C18 C19 1.416(5) . ?
C18 C23 1.502(5) . ?
C19 C20 1.370(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.361(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(4) . ?
C21 H21 0.9500 . ?
C22 C26 1.519(4) . ?
C23 C24 1.510(9) . ?
C23 C25 1.568(6) . ?
C23 C25A 1.589(9) . ?
C23 C24A 1.601(12) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26 C28A 1.462(12) . ?
C26 C27 1.488(13) . ?
C26 C28 1.611(11) . ?
C26 C27A 1.613(13) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29 C30 1.403(3) . ?
C29 C32 1.514(3) . ?
C30 C31 1.404(3) . ?
C30 H30 0.9500 . ?
C31 C33 1.508(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C39 1.402(3) . ?
C34 C35 1.404(3) . ?
C35 C36 1.403(3) . ?
C35 C40 1.515(3) . ?
C36 C37 1.374(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.375(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.397(3) . ?
C38 H38 0.9500 . ?
C39 C43 1.516(3) . ?
C40 C41 1.531(4) . ?
C40 C42 1.535(3) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.519(4) . ?
C43 C45 1.527(4) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.398(3) . ?
C46 C51 1.414(3) . ?
C47 C48 1.398(3) . ?
C47 C52 1.519(4) . ?
C48 C49 1.373(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.380(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.396(3) . ?
C50 H50 0.9500 . ?
C51 C55 1.514(4) . ?
C52 C54 1.527(4) . ?
C52 C53 1.538(4) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56A 1.26(3) . ?
C55 C57 1.452(6) . ?
C55 C56 1.606(9) . ?
C55 C57A 1.806(16) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C56A H56D 0.9800 . ?
C56A H56E 0.9800 . ?
C56A H56F 0.9800 . ?
C57A H57D 0.9800 . ?
C57A H57E 0.9800 . ?
C57A H57F 0.9800 . ?
C1S C2S 1.438(6) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.3977(17) . ?
C2S C7S 1.3977(17) . ?
C3S C4S 1.3975(17) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.3977(17) . ?
C4S H4S 0.9500 . ?
C5S C6S 1.3976(17) . ?
C5S H5S 0.9500 . ?
C6S C7S 1.3975(17) . ?
C6S H6S 0.9500 . ?
C7S H7S 0.9500 . ?
C1T C2T 1.4639(18) . ?
C1T H1T1 0.9800 . ?
C1T H1T2 0.9800 . ?
C1T H1T3 0.9800 . ?
C2T C7T 1.3785(17) . ?
C2T C3T 1.3786(17) . ?
C3T C4T 1.3784(17) . ?
C3T H3T 0.9500 . ?
C4T C5T 1.3785(17) . ?
C4T H4T 0.9500 . ?
C5T C6T 1.3785(17) . ?
C5T H5T 0.9500 . ?
C6T C7T 1.3785(17) . ?
C6T H6T 0.9500 . ?
C7T H7T 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
C2 Au1 Ga1 172.01(5) . . ?
N4 Ga1 N3 92.48(7) . . ?
N4 Ga1 C1 99.05(8) . . ?
N3 Ga1 C1 97.59(7) . . ?
N4 Ga1 Au1 119.48(5) . . ?
N3 Ga1 Au1 121.37(5) . . ?
C1 Ga1 Au1 120.86(6) . . ?
C2 N1 C3 112.26(16) . . ?
C2 N1 C5 125.44(16) . . ?
C3 N1 C5 122.17(17) . . ?
C2 N2 C4 111.89(16) . . ?
C2 N2 C17 126.16(16) . . ?
C4 N2 C17 121.76(17) . . ?
C29 N3 C34 118.63(16) . . ?
C29 N3 Ga1 120.27(13) . . ?
C34 N3 Ga1 121.02(12) . . ?
C31 N4 C46 117.98(16) . . ?
C31 N4 Ga1 119.06(13) . . ?
C46 N4 Ga1 122.28(13) . . ?
P1 C1 Ga1 175.54(13) . . ?
N1 C2 N2 103.17(16) . . ?
N1 C2 Au1 131.62(14) . . ?
N2 C2 Au1 124.24(13) . . ?
C4 C3 N1 105.97(18) . . ?
C4 C3 H3 127.0 . . ?
N1 C3 H3 127.0 . . ?
C3 C4 N2 106.72(17) . . ?
C3 C4 H4 126.6 . . ?
N2 C4 H4 126.6 . . ?
C6 C5 C10 123.18(19) . . ?
C6 C5 N1 118.88(18) . . ?
C10 C5 N1 117.82(18) . . ?
C5 C6 C7 117.2(2) . . ?
C5 C6 C11 122.68(19) . . ?
C7 C6 C11 120.1(2) . . ?
C8 C7 C6 120.9(2) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C9 C8 C7 120.5(2) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 121.3(2) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C9 C10 C5 117.0(2) . . ?
C9 C10 C14 121.2(2) . . ?
C5 C10 C14 121.82(19) . . ?
C6 C11 C13 111.2(2) . . ?
C6 C11 C12 110.3(2) . . ?
C13 C11 C12 111.2(2) . . ?
C6 C11 H11 108.0 . . ?
C13 C11 H11 108.0 . . ?
C12 C11 H11 108.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 C15 110.5(2) . . ?
C10 C14 C16 113.2(2) . . ?
C15 C14 C16 111.1(2) . . ?
C10 C14 H14 107.2 . . ?
C15 C14 H14 107.2 . . ?
C16 C14 H14 107.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 123.4(2) . . ?
C18 C17 N2 119.0(2) . . ?
C22 C17 N2 117.5(2) . . ?
C17 C18 C19 115.5(3) . . ?
C17 C18 C23 122.5(3) . . ?
C19 C18 C23 122.0(3) . . ?
C20 C19 C18 122.1(3) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 121.5(4) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C17 117.3(3) . . ?
C21 C22 C26 120.2(3) . . ?
C17 C22 C26 122.5(2) . . ?
C18 C23 C24 122.9(7) . . ?
C18 C23 C25 103.9(4) . . ?
C24 C23 C25 100.1(6) . . ?
C18 C23 C25A 119.3(5) . . ?
C18 C23 C24A 100.0(5) . . ?
C25A C23 C24A 128.1(7) . . ?
C18 C23 H23 109.6 . . ?
C24 C23 H23 109.6 . . ?
C25 C23 H23 109.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C24A H24D 109.5 . . ?
C23 C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C23 C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C23 C25A H25D 109.5 . . ?
C23 C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C23 C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C28A C26 C22 108.6(10) . . ?
C27 C26 C22 115.2(6) . . ?
C27 C26 C28 109.2(7) . . ?
C22 C26 C28 113.3(6) . . ?
C28A C26 C27A 109.7(7) . . ?
C22 C26 C27A 103.4(6) . . ?
C27 C26 H26 106.2 . . ?
C22 C26 H26 106.2 . . ?
C28 C26 H26 106.2 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C27A H27D 109.5 . . ?
C26 C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C26 C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C26 C28A H28D 109.5 . . ?
C26 C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C26 C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
N3 C29 C30 123.67(18) . . ?
N3 C29 C32 119.18(18) . . ?
C30 C29 C32 117.10(18) . . ?
C29 C30 C31 127.68(18) . . ?
C29 C30 H30 116.2 . . ?
C31 C30 H30 116.2 . . ?
N4 C31 C30 123.42(18) . . ?
N4 C31 C33 119.70(19) . . ?
C30 C31 C33 116.85(18) . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C39 C34 C35 121.1(2) . . ?
C39 C34 N3 118.85(18) . . ?
C35 C34 N3 120.02(18) . . ?
C36 C35 C34 118.2(2) . . ?
C36 C35 C40 119.4(2) . . ?
C34 C35 C40 122.46(19) . . ?
C37 C36 C35 121.0(2) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C36 C37 C38 120.2(2) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C37 C38 C39 121.3(2) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C38 C39 C34 118.2(2) . . ?
C38 C39 C43 119.7(2) . . ?
C34 C39 C43 122.05(19) . . ?
C35 C40 C41 109.9(2) . . ?
C35 C40 C42 112.7(2) . . ?
C41 C40 C42 110.8(2) . . ?
C35 C40 H40 107.8 . . ?
C41 C40 H40 107.8 . . ?
C42 C40 H40 107.8 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C43 C44 110.2(2) . . ?
C39 C43 C45 112.2(2) . . ?
C44 C43 C45 110.6(2) . . ?
C39 C43 H43 107.9 . . ?
C44 C43 H43 107.9 . . ?
C45 C43 H43 107.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C51 120.8(2) . . ?
C47 C46 N4 120.7(2) . . ?
C51 C46 N4 118.5(2) . . ?
C46 C47 C48 118.3(2) . . ?
C46 C47 C52 121.7(2) . . ?
C48 C47 C52 120.0(2) . . ?
C49 C48 C47 121.5(3) . . ?
C49 C48 H48 119.2 . . ?
C47 C48 H48 119.2 . . ?
C48 C49 C50 120.0(2) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C49 C50 C51 121.0(2) . . ?
C49 C50 H50 119.5 . . ?
C51 C50 H50 119.5 . . ?
C50 C51 C46 118.3(2) . . ?
C50 C51 C55 119.8(2) . . ?
C46 C51 C55 121.9(2) . . ?
C47 C52 C54 113.3(2) . . ?
C47 C52 C53 109.6(2) . . ?
C54 C52 C53 110.4(2) . . ?
C47 C52 H52 107.8 . . ?
C54 C52 H52 107.8 . . ?
C53 C52 H52 107.8 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56A C55 C51 115.1(17) . . ?
C57 C55 C51 116.3(4) . . ?
C57 C55 C56 108.9(5) . . ?
C51 C55 C56 113.9(5) . . ?
C56A C55 C57A 106.4(14) . . ?
C51 C55 C57A 101.0(6) . . ?
C57 C55 H55 105.6 . . ?
C51 C55 H55 105.6 . . ?
C56 C55 H55 105.6 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C56A H56D 109.5 . . ?
C55 C56A H56E 109.5 . . ?
H56D C56A H56E 109.5 . . ?
C55 C56A H56F 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
C55 C57A H57D 109.5 . . ?
C55 C57A H57E 109.5 . . ?
H57D C57A H57E 109.5 . . ?
C55 C57A H57F 109.5 . . ?
H57D C57A H57F 109.5 . . ?
H57E C57A H57F 109.5 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C3S C2S C7S 120.0 . . ?
C3S C2S C1S 119.5(3) . . ?
C7S C2S C1S 120.1(3) . . ?
C4S C3S C2S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C7S C6S C5S 120.0 . . ?
C7S C6S H6S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
C6S C7S C2S 120.0 . . ?
C6S C7S H7S 120.0 . . ?
C2S C7S H7S 120.0 . . ?
C2T C1T H1T1 109.5 . . ?
C2T C1T H1T2 109.5 . . ?
H1T1 C1T H1T2 109.5 . . ?
C2T C1T H1T3 109.5 . . ?
H1T1 C1T H1T3 109.5 . . ?
H1T2 C1T H1T3 109.5 . . ?
C7T C2T C3T 120.0 . . ?
C7T C2T C1T 126.4 . . ?
C3T C2T C1T 113.5 . . ?
C4T C3T C2T 120.0 . . ?
C4T C3T H3T 120.0 . . ?
C2T C3T H3T 120.0 . . ?
C3T C4T C5T 120.0 . . ?
C3T C4T H4T 120.0 . . ?
C5T C4T H4T 120.0 . . ?
C6T C5T C4T 120.0 . . ?
C6T C5T H5T 120.0 . . ?
C4T C5T H5T 120.0 . . ?
C7T C6T C5T 120.0 . . ?
C7T C6T H6T 120.0 . . ?
C5T C6T H6T 120.0 . . ?
C6T C7T C2T 120.0 . . ?
C6T C7T H7T 120.0 . . ?
C2T C7T H7T 120.0 . . ?

_refine_diff_density_max         0.555
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.063



####################################################################### 
# 
# 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_ESY349
_database_code_depnum_ccdc_archive 'CCDC 2402917'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;Indiana University
United States of America
;
_audit_update_record             
;
2024-11-14 deposited with the CCDC.	2024-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 [AuFe(dppe)2(CP)]2*2C6H6
;
_contact_author_fax              '+1 (812) 855-8300'
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         'C42 H96 Au2 Fe2 P10, 2(C6 H6)'
_chemical_formula_sum            'C54 H108 Au2 Fe2 P10'
_chemical_formula_weight         1572.73

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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8473(2)
_cell_length_b                   13.0366(3)
_cell_length_c                   13.6086(4)
_cell_angle_alpha                81.050(2)
_cell_angle_beta                 74.529(2)
_cell_angle_gamma                76.115(2)
_cell_volume                     1626.66(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    27090
_cell_measurement_theta_min      4.5930
_cell_measurement_theta_max      76.4190

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_F_000             792
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    14.356
_shelx_estimated_absorpt_T_min   0.182
_shelx_estimated_absorpt_T_max   0.393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.44419
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.5035
_diffrn_reflns_number            36191
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.634
_diffrn_reflns_theta_max         76.303
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6750
_reflns_number_gt                6453
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    .
_computing_publication_material  .
_refine_special_details          .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0380P)²+3.9292P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     .
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6750
_refine_ls_number_parameters     315
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0687
_refine_ls_wR_factor_gt          0.0676
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.48199(2) 1.10687(2) -0.03846(2) 0.01795(5) Uani 1 1 d . . . . .
Fe1 Fe 0.30989(5) 0.82705(4) 0.18272(4) 0.01511(10) Uani 1 1 d . . . . .
C1 C 0.3027(3) 0.9605(3) 0.1219(3) 0.0202(6) Uani 1 1 d . . . . .
P1 P 0.26249(9) 1.08964(6) 0.08073(7) 0.02053(16) Uani 1 1 d . . . . .
P2 P 0.43117(9) 0.65830(6) 0.19638(7) 0.02044(16) Uani 1 1 d . . . . .
P3 P 0.44090(9) 0.85077(7) 0.28462(6) 0.01988(16) Uani 1 1 d . . . . .
P4 P 0.18959(9) 0.80542(6) 0.07279(6) 0.01842(16) Uani 1 1 d . . . . .
P5 P 0.09729(8) 0.85251(6) 0.29183(6) 0.01883(16) Uani 1 1 d . . . . .
C2 C 0.5740(4) 0.6446(3) 0.2664(3) 0.0308(8) Uani 1 1 d . . . . .
H2A H 0.539561 0.617222 0.338643 0.037 Uiso 1 1 calc R U . . .
H2B H 0.660720 0.593250 0.234980 0.037 Uiso 1 1 calc R U . . .
C3 C 0.6123(4) 0.7519(3) 0.2623(3) 0.0282(7) Uani 1 1 d . . . . .
H3A H 0.674762 0.769380 0.194509 0.034 Uiso 1 1 calc R U . . .
H3B H 0.664102 0.750779 0.315701 0.034 Uiso 1 1 calc R U . . .
C4 C 0.3353(4) 0.5564(3) 0.2730(3) 0.0295(8) Uani 1 1 d . . . . .
H4A H 0.283739 0.583532 0.339928 0.035 Uiso 1 1 calc R U . . .
H4B H 0.260879 0.551301 0.238406 0.035 Uiso 1 1 calc R U . . .
C5 C 0.4177(6) 0.4432(3) 0.2951(5) 0.0503(12) Uani 1 1 d . . . . .
H5A H 0.446744 0.406477 0.232829 0.075 Uiso 1 1 calc R U . . .
H5B H 0.355468 0.404833 0.349351 0.075 Uiso 1 1 calc R U . . .
H5C H 0.503511 0.445721 0.317364 0.075 Uiso 1 1 calc R U . . .
C6 C 0.5308(4) 0.5868(3) 0.0820(3) 0.0338(8) Uani 1 1 d . . . . .
H6A H 0.544320 0.509701 0.103693 0.041 Uiso 1 1 calc R U . . .
H6B H 0.468883 0.602596 0.032692 0.041 Uiso 1 1 calc R U . . .
C7 C 0.6753(5) 0.6101(4) 0.0261(4) 0.0526(13) Uani 1 1 d . . . . .
H7A H 0.666414 0.686905 0.009428 0.079 Uiso 1 1 calc R U . . .
H7B H 0.710100 0.574909 -0.037222 0.079 Uiso 1 1 calc R U . . .
H7C H 0.743615 0.583575 0.069628 0.079 Uiso 1 1 calc R U . . .
C8 C 0.3734(4) 0.8226(3) 0.4246(3) 0.0278(7) Uani 1 1 d . . . . .
H8A H 0.283478 0.875541 0.446623 0.033 Uiso 1 1 calc R U . . .
H8B H 0.347370 0.752123 0.437082 0.033 Uiso 1 1 calc R U . . .
C9 C 0.4725(5) 0.8227(4) 0.4941(3) 0.0435(11) Uani 1 1 d . . . . .
H9A H 0.557288 0.764938 0.479637 0.065 Uiso 1 1 calc R U . . .
H9B H 0.420460 0.812545 0.565934 0.065 Uiso 1 1 calc R U . . .
H9C H 0.503088 0.890765 0.481307 0.065 Uiso 1 1 calc R U . . .
C10 C 0.5040(4) 0.9744(3) 0.2775(3) 0.0279(7) Uani 1 1 d . . . . .
H10A H 0.584825 0.959017 0.311575 0.033 Uiso 1 1 calc R U . . .
H10B H 0.541936 0.997702 0.204559 0.033 Uiso 1 1 calc R U . . .
C11 C 0.3895(5) 1.0656(3) 0.3262(3) 0.0346(9) Uani 1 1 d . . . . .
H11A H 0.312141 1.085389 0.289722 0.052 Uiso 1 1 calc R U . . .
H11B H 0.433002 1.126854 0.321908 0.052 Uiso 1 1 calc R U . . .
H11C H 0.349734 1.043264 0.398236 0.052 Uiso 1 1 calc R U . . .
C12 C 0.0073(4) 0.8862(3) 0.1125(3) 0.0255(7) Uani 1 1 d . . . . .
H12A H 0.009711 0.962645 0.099762 0.031 Uiso 1 1 calc R U . . .
H12B H -0.056800 0.871879 0.073522 0.031 Uiso 1 1 calc R U . . .
C13 C -0.0465(4) 0.8556(3) 0.2259(3) 0.0274(7) Uani 1 1 d . . . . .
H13A H -0.071555 0.784870 0.236544 0.033 Uiso 1 1 calc R U . . .
H13B H -0.134068 0.907845 0.254430 0.033 Uiso 1 1 calc R U . . .
C14 C 0.2351(4) 0.8503(3) -0.0644(3) 0.0281(7) Uani 1 1 d . . . . .
H14A H 0.149893 0.855969 -0.091914 0.034 Uiso 1 1 calc R U . . .
H14B H 0.255238 0.922388 -0.072250 0.034 Uiso 1 1 calc R U . . .
C15 C 0.3633(5) 0.7796(4) -0.1288(3) 0.0391(9) Uani 1 1 d . . . . .
H15A H 0.451234 0.781015 -0.108717 0.059 Uiso 1 1 calc R U . . .
H15B H 0.373055 0.805582 -0.201425 0.059 Uiso 1 1 calc R U . . .
H15C H 0.348276 0.706648 -0.117938 0.059 Uiso 1 1 calc R U . . .
C16 C 0.1486(4) 0.6742(3) 0.0730(3) 0.0262(7) Uani 1 1 d . . . . .
H16A H 0.240924 0.623830 0.050236 0.031 Uiso 1 1 calc R U . . .
H16B H 0.105863 0.649510 0.144640 0.031 Uiso 1 1 calc R U . . .
C17 C 0.0478(6) 0.6671(4) 0.0071(4) 0.0477(12) Uani 1 1 d . . . . .
H17A H -0.043315 0.718117 0.026673 0.072 Uiso 1 1 calc R U . . .
H17B H 0.029274 0.595104 0.017851 0.072 Uiso 1 1 calc R U . . .
H17C H 0.093033 0.683395 -0.065255 0.072 Uiso 1 1 calc R U . . .
C18 C 0.0429(4) 0.7618(3) 0.4069(3) 0.0323(8) Uani 1 1 d . . . . .
H18A H 0.056505 0.690504 0.384595 0.039 Uiso 1 1 calc R U . . .
H18B H 0.110055 0.755970 0.451178 0.039 Uiso 1 1 calc R U . . .
C19 C -0.1089(5) 0.7901(5) 0.4719(4) 0.0519(13) Uani 1 1 d . . . . .
H19A H -0.120406 0.854941 0.503877 0.078 Uiso 1 1 calc R U . . .
H19B H -0.127276 0.731838 0.525216 0.078 Uiso 1 1 calc R U . . .
H19C H -0.177471 0.801746 0.428606 0.078 Uiso 1 1 calc R U . . .
C20 C 0.0452(4) 0.9837(3) 0.3438(3) 0.0338(8) Uani 1 1 d . . . . .
H20A H 0.060780 0.971707 0.413965 0.041 Uiso 1 1 calc R U . . .
H20B H 0.113833 1.027225 0.302087 0.041 Uiso 1 1 calc R U . . .
C21 C -0.1040(6) 1.0500(4) 0.3497(4) 0.0493(12) Uani 1 1 d . . . . .
H21A H -0.120578 1.067928 0.280660 0.074 Uiso 1 1 calc R U . . .
H21B H -0.113718 1.115342 0.380452 0.074 Uiso 1 1 calc R U . . .
H21C H -0.174970 1.009826 0.392000 0.074 Uiso 1 1 calc R U . . .
C1S C 0.0478(9) 0.6617(6) 0.7241(5) 0.0715(18) Uani 1 1 d . . . . .
H1S H 0.010549 0.712041 0.773215 0.086 Uiso 1 1 calc R U . . .
C2S C -0.0385(9) 0.5976(7) 0.7102(6) 0.087(2) Uani 1 1 d . . . . .
H2S H -0.135286 0.603435 0.749099 0.104 Uiso 1 1 calc R U . . .
C3S C 0.0194(9) 0.5258(7) 0.6389(6) 0.086(2) Uani 1 1 d . . . . .
H3S H -0.038680 0.481865 0.628356 0.103 Uiso 1 1 calc R U . . .
C4S C 0.1568(8) 0.5156(5) 0.5832(5) 0.0683(16) Uani 1 1 d . . . . .
H4S H 0.194658 0.464460 0.534897 0.082 Uiso 1 1 calc R U . . .
C5S C 0.2418(7) 0.5796(5) 0.5965(5) 0.0651(17) Uani 1 1 d . . . . .
H5S H 0.338266 0.573274 0.556938 0.078 Uiso 1 1 calc R U . . .
C6S C 0.1870(7) 0.6519(4) 0.6667(6) 0.0648(18) Uani 1 1 d . . . . .
H6S H 0.245707 0.696043 0.675989 0.078 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.165(3) 2_675 ?
Au1 P1 2.3671(8) . ?
Au1 Fe1 2.6402(5) 2_675 ?
Au1 Au1 2.7933(2) 2_675 ?
Fe1 C1 1.801(3) . ?
Fe1 P5 2.2044(9) . ?
Fe1 P4 2.2267(9) . ?
Fe1 P3 2.2276(9) . ?
Fe1 P2 2.2430(9) . ?
C1 P1 1.676(3) . ?
P2 C4 1.841(4) . ?
P2 C6 1.858(4) . ?
P2 C2 1.860(4) . ?
P3 C10 1.842(4) . ?
P3 C3 1.846(4) . ?
P3 C8 1.852(4) . ?
P4 C14 1.835(4) . ?
P4 C12 1.837(4) . ?
P4 C16 1.848(4) . ?
P5 C18 1.849(4) . ?
P5 C20 1.858(4) . ?
P5 C13 1.858(4) . ?
C2 C3 1.523(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.531(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.500(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.530(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.526(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.515(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.522(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.530(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.511(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.503(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C1S C6S 1.371(10) . ?
C1S C2S 1.391(9) . ?
C1S H1S 0.9500 . ?
C2S C3S 1.368(11) . ?
C2S H2S 0.9500 . ?
C3S C4S 1.349(10) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.375(9) . ?
C4S H4S 0.9500 . ?
C5S C6S 1.362(10) . ?
C5S H5S 0.9500 . ?
C6S H6S 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
C1 Au1 P1 151.30(9) 2_675 . ?
C1 Au1 Fe1 42.60(9) 2_675 2_675 ?
P1 Au1 Fe1 165.87(2) . 2_675 ?
C1 Au1 Au1 77.07(9) 2_675 2_675 ?
P1 Au1 Au1 74.26(2) . 2_675 ?
Fe1 Au1 Au1 119.644(13) 2_675 2_675 ?
C1 Fe1 P5 98.56(11) . . ?
C1 Fe1 P4 86.25(10) . . ?
P5 Fe1 P4 84.90(3) . . ?
C1 Fe1 P3 92.04(10) . . ?
P5 Fe1 P3 98.34(4) . . ?
P4 Fe1 P3 176.54(4) . . ?
C1 Fe1 P2 149.05(11) . . ?
P5 Fe1 P2 112.39(4) . . ?
P4 Fe1 P2 96.43(3) . . ?
P3 Fe1 P2 83.50(3) . . ?
C1 Fe1 Au1 54.47(10) . 2_675 ?
P5 Fe1 Au1 152.95(3) . 2_675 ?
P4 Fe1 Au1 94.19(3) . 2_675 ?
P3 Fe1 Au1 82.37(3) . 2_675 ?
P2 Fe1 Au1 94.60(3) . 2_675 ?
P1 C1 Fe1 168.4(2) . . ?
P1 C1 Au1 108.66(17) . 2_675 ?
Fe1 C1 Au1 82.94(13) . 2_675 ?
C1 P1 Au1 99.96(12) . . ?
C4 P2 C6 99.72(19) . . ?
C4 P2 C2 99.75(18) . . ?
C6 P2 C2 102.07(19) . . ?
C4 P2 Fe1 118.93(13) . . ?
C6 P2 Fe1 121.97(15) . . ?
C2 P2 Fe1 111.04(13) . . ?
C10 P3 C3 101.70(17) . . ?
C10 P3 C8 101.59(17) . . ?
C3 P3 C8 100.51(18) . . ?
C10 P3 Fe1 123.26(13) . . ?
C3 P3 Fe1 108.59(12) . . ?
C8 P3 Fe1 117.89(12) . . ?
C14 P4 C12 100.84(17) . . ?
C14 P4 C16 102.43(17) . . ?
C12 P4 C16 100.92(17) . . ?
C14 P4 Fe1 123.51(12) . . ?
C12 P4 Fe1 105.90(11) . . ?
C16 P4 Fe1 119.51(12) . . ?
C18 P5 C20 102.5(2) . . ?
C18 P5 C13 99.83(18) . . ?
C20 P5 C13 103.47(18) . . ?
C18 P5 Fe1 124.81(13) . . ?
C20 P5 Fe1 113.38(14) . . ?
C13 P5 Fe1 110.22(12) . . ?
C3 C2 P2 110.0(3) . . ?
C3 C2 H2A 109.7 . . ?
P2 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
P2 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C2 C3 P3 106.8(2) . . ?
C2 C3 H3A 110.4 . . ?
P3 C3 H3A 110.4 . . ?
C2 C3 H3B 110.4 . . ?
P3 C3 H3B 110.4 . . ?
H3A C3 H3B 108.6 . . ?
C5 C4 P2 120.6(3) . . ?
C5 C4 H4A 107.2 . . ?
P2 C4 H4A 107.2 . . ?
C5 C4 H4B 107.2 . . ?
P2 C4 H4B 107.2 . . ?
H4A C4 H4B 106.8 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 P2 117.8(3) . . ?
C7 C6 H6A 107.9 . . ?
P2 C6 H6A 107.9 . . ?
C7 C6 H6B 107.9 . . ?
P2 C6 H6B 107.9 . . ?
H6A C6 H6B 107.2 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 P3 118.3(3) . . ?
C9 C8 H8A 107.7 . . ?
P3 C8 H8A 107.7 . . ?
C9 C8 H8B 107.7 . . ?
P3 C8 H8B 107.7 . . ?
H8A C8 H8B 107.1 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 P3 114.8(3) . . ?
C11 C10 H10A 108.6 . . ?
P3 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
P3 C10 H10B 108.6 . . ?
H10A C10 H10B 107.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 P4 106.9(2) . . ?
C13 C12 H12A 110.3 . . ?
P4 C12 H12A 110.3 . . ?
C13 C12 H12B 110.3 . . ?
P4 C12 H12B 110.3 . . ?
H12A C12 H12B 108.6 . . ?
C12 C13 P5 108.9(2) . . ?
C12 C13 H13A 109.9 . . ?
P5 C13 H13A 109.9 . . ?
C12 C13 H13B 109.9 . . ?
P5 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
C15 C14 P4 115.4(3) . . ?
C15 C14 H14A 108.4 . . ?
P4 C14 H14A 108.4 . . ?
C15 C14 H14B 108.4 . . ?
P4 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 P4 117.5(3) . . ?
C17 C16 H16A 107.9 . . ?
P4 C16 H16A 107.9 . . ?
C17 C16 H16B 107.9 . . ?
P4 C16 H16B 107.9 . . ?
H16A C16 H16B 107.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 P5 117.8(3) . . ?
C19 C18 H18A 107.9 . . ?
P5 C18 H18A 107.9 . . ?
C19 C18 H18B 107.9 . . ?
P5 C18 H18B 107.9 . . ?
H18A C18 H18B 107.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 P5 120.3(3) . . ?
C21 C20 H20A 107.3 . . ?
P5 C20 H20A 107.3 . . ?
C21 C20 H20B 107.3 . . ?
P5 C20 H20B 107.3 . . ?
H20A C20 H20B 106.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C6S C1S C2S 119.8(7) . . ?
C6S C1S H1S 120.1 . . ?
C2S C1S H1S 120.1 . . ?
C3S C2S C1S 118.3(7) . . ?
C3S C2S H2S 120.9 . . ?
C1S C2S H2S 120.9 . . ?
C4S C3S C2S 121.9(6) . . ?
C4S C3S H3S 119.1 . . ?
C2S C3S H3S 119.1 . . ?
C3S C4S C5S 119.8(7) . . ?
C3S C4S H4S 120.1 . . ?
C5S C4S H4S 120.1 . . ?
C6S C5S C4S 119.6(7) . . ?
C6S C5S H5S 120.2 . . ?
C4S C5S H5S 120.2 . . ?
C5S C6S C1S 120.6(5) . . ?
C5S C6S H6S 119.7 . . ?
C1S C6S H6S 119.7 . . ?

_refine_diff_density_max         5.025
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.124



