#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:07:35 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305372 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/06/7720662.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7720662
loop_
_publ_author_name
'Rezazgui, David'
'Císařová, Ivana'
'Štěpnička, Petr'
'Schulz, Jiří'
_publ_section_title
;
 Synthesis of hybrid phosphinoferrocene ligands bearing amine pendants and
 catalytic evaluation of their gold(I) complexes.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5397
_journal_page_last               5407
_journal_paper_doi               10.1039/d6dt00321d
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C26 H26 Au Cl Fe N P S, 2(C H2 Cl2)'
_chemical_formula_sum            'C28 H30 Au Cl5 Fe N P S'
_chemical_formula_weight         873.62
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2025-12-18 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                108.334(4)
_cell_angle_beta                 92.424(5)
_cell_angle_gamma                92.944(5)
_cell_formula_units_Z            4
_cell_length_a                   9.5110(13)
_cell_length_b                   17.971(2)
_cell_length_c                   19.045(3)
_cell_measurement_reflns_used    4827
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.36
_cell_volume                     3080.0(7)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.15'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            27727
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.533
_diffrn_reflns_theta_min         2.148
_exptl_absorpt_coefficient_mu    5.803
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sevvana, M., Ruf, M., Usón, I., Sheldrick, G. M., and Herbst-Irmer, R. (2019)
"Non-merohedral twinning: from minerals to proteins"
Acta. Cryst. D75, 1040-1050.

;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_description       bar
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.330
_refine_diff_density_min         -1.089
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         27727
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0576P)²+10.7359P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1067
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25127
_reflns_number_total             27727
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00321d3.cif
_cod_data_source_block           dr603
_cod_depositor_comments
'Adding full bibliography for 7720642--7720664.cif.'
_cod_original_cell_volume        3079.9(7)
_cod_database_code               7720662
_shelx_shelxl_version_number     2017/1
_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.
;
_shelx_estimated_absorpt_t_min   0.375
_shelx_estimated_absorpt_t_max   0.801
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.25438(2) 0.32388(2) 0.41087(2) 0.02037(6) Uani 1 1 d . . . . .
Cl1 Cl 0.26012(19) 0.32645(10) 0.29125(8) 0.0328(3) Uani 1 1 d . . . . .
Fe1 Fe 0.00910(8) 0.16490(5) 0.48840(4) 0.01920(16) Uani 1 1 d . . . . .
P1 P 0.25113(15) 0.31970(8) 0.52651(8) 0.0175(3) Uani 1 1 d . . . . .
S1 S 0.49119(17) 0.08976(10) 0.27295(9) 0.0301(3) Uani 1 1 d . . . . .
N1 N 0.2922(5) 0.1483(3) 0.4074(3) 0.0203(10) Uani 1 1 d . . . . .
C1 C 0.2201(6) 0.1516(3) 0.4718(3) 0.0205(11) Uani 1 1 d . . . . .
C2 C 0.1974(6) 0.2239(3) 0.5297(3) 0.0196(11) Uani 1 1 d . . . . .
C3 C 0.1269(6) 0.2038(3) 0.5865(3) 0.0223(11) Uani 1 1 d . . . . .
H3 H 0.099920 0.239856 0.631373 0.027 Uiso 1 1 calc R U . . .
C4 C 0.1039(7) 0.1207(4) 0.5646(3) 0.0266(13) Uani 1 1 d . . . . .
H4 H 0.058711 0.091702 0.592282 0.032 Uiso 1 1 calc R U . . .
C5 C 0.1604(6) 0.0883(3) 0.4940(4) 0.0253(12) Uani 1 1 d . . . . .
H5 H 0.158670 0.033981 0.466459 0.030 Uiso 1 1 calc R U . . .
C6 C -0.1025(8) 0.1471(6) 0.3901(4) 0.046(2) Uani 1 1 d . . . . .
H6 H -0.065792 0.128080 0.342604 0.055 Uiso 1 1 calc R U . . .
C7 C -0.1041(8) 0.2245(5) 0.4323(6) 0.049(2) Uani 1 1 d . . . . .
H7 H -0.069032 0.268053 0.418549 0.059 Uiso 1 1 calc R U . . .
C8 C -0.1646(9) 0.2289(6) 0.4978(5) 0.059(3) Uani 1 1 d . . . . .
H8 H -0.177856 0.275671 0.536876 0.071 Uiso 1 1 calc R U . . .
C9 C -0.2020(8) 0.1542(8) 0.4966(5) 0.061(3) Uani 1 1 d . . . . .
H9 H -0.246336 0.140156 0.534810 0.073 Uiso 1 1 calc R U . . .
C10 C -0.1638(9) 0.1011(5) 0.4288(5) 0.053(2) Uani 1 1 d . . . . .
H10 H -0.177404 0.045451 0.413016 0.063 Uiso 1 1 calc R U . . .
C11 C 0.4220(6) 0.3456(3) 0.5776(3) 0.0204(11) Uani 1 1 d . . . . .
C12 C 0.4817(7) 0.2970(4) 0.6131(3) 0.0257(12) Uani 1 1 d . . . . .
H12 H 0.435684 0.247538 0.609228 0.031 Uiso 1 1 calc R U . . .
C13 C 0.6096(7) 0.3215(4) 0.6542(4) 0.0301(14) Uani 1 1 d . . . . .
H13 H 0.650857 0.288441 0.678540 0.036 Uiso 1 1 calc R U . . .
C14 C 0.6765(7) 0.3925(4) 0.6602(4) 0.0314(14) Uani 1 1 d . . . . .
H14 H 0.764131 0.408257 0.688196 0.038 Uiso 1 1 calc R U . . .
C15 C 0.6175(7) 0.4415(4) 0.6256(4) 0.0317(14) Uani 1 1 d . . . . .
H15 H 0.663243 0.491406 0.630870 0.038 Uiso 1 1 calc R U . . .
C16 C 0.4912(7) 0.4178(3) 0.5832(4) 0.0272(13) Uani 1 1 d . . . . .
H16 H 0.452009 0.450692 0.558088 0.033 Uiso 1 1 calc R U . . .
C17 C 0.1397(6) 0.3896(3) 0.5860(3) 0.0207(11) Uani 1 1 d . . . . .
C18 C 0.1560(6) 0.4082(3) 0.6632(3) 0.0229(12) Uani 1 1 d . . . . .
H18 H 0.220116 0.381320 0.684541 0.028 Uiso 1 1 calc R U . . .
C19 C 0.0791(7) 0.4654(4) 0.7081(3) 0.0269(13) Uani 1 1 d . . . . .
H19 H 0.088868 0.477203 0.760375 0.032 Uiso 1 1 calc R U . . .
C20 C -0.0125(7) 0.5060(3) 0.6771(4) 0.0278(13) Uani 1 1 d . . . . .
H20 H -0.062643 0.546749 0.708249 0.033 Uiso 1 1 calc R U . . .
C21 C -0.0306(7) 0.4870(4) 0.6013(4) 0.0296(14) Uani 1 1 d . . . . .
H21 H -0.095663 0.513556 0.580199 0.035 Uiso 1 1 calc R U . . .
C22 C 0.0457(7) 0.4292(4) 0.5554(4) 0.0253(12) Uani 1 1 d . . . . .
H22 H 0.033712 0.416840 0.503163 0.030 Uiso 1 1 calc R U . . .
C23 C 0.2481(7) 0.0790(4) 0.3438(4) 0.0328(15) Uani 1 1 d . . . . .
H23A H 0.143807 0.071859 0.339294 0.039 Uiso 1 1 calc R U . . .
H23B H 0.284892 0.031772 0.352289 0.039 Uiso 1 1 calc R U . . .
C24 C 0.3010(7) 0.0867(5) 0.2724(4) 0.0371(17) Uani 1 1 d . . . . .
H24A H 0.268122 0.135375 0.265202 0.045 Uiso 1 1 calc R U . . .
H24B H 0.260803 0.041649 0.230205 0.045 Uiso 1 1 calc R U . . .
C25 C 0.5205(6) 0.1717(4) 0.3576(3) 0.0254(12) Uani 1 1 d . . . . .
H25A H 0.623068 0.181474 0.370843 0.031 Uiso 1 1 calc R U . . .
H25B H 0.485813 0.219329 0.349120 0.031 Uiso 1 1 calc R U . . .
C26 C 0.4475(6) 0.1574(4) 0.4212(3) 0.0226(12) Uani 1 1 d . . . . .
H26A H 0.481019 0.109357 0.429365 0.027 Uiso 1 1 calc R U . . .
H26B H 0.472655 0.202088 0.466863 0.027 Uiso 1 1 calc R U . . .
Au2 Au 0.33525(2) 0.28854(2) 0.88980(2) 0.01971(6) Uani 1 1 d . . . . .
Cl2 Cl 0.3355(2) 0.26993(9) 0.76529(8) 0.0353(4) Uani 1 1 d . . . . .
Fe2 Fe 0.54662(8) 0.15472(5) 0.99276(4) 0.01726(16) Uani 1 1 d . . . . .
P2 P 0.33538(15) 0.30360(8) 1.01048(7) 0.0168(3) Uani 1 1 d . . . . .
S2 S 0.03378(16) 0.05968(10) 0.76949(9) 0.0286(3) Uani 1 1 d . . . . .
N2 N 0.2503(5) 0.1260(3) 0.9098(3) 0.0193(10) Uani 1 1 d . . . . .
C51 C 0.3323(6) 0.1381(3) 0.9770(3) 0.0181(10) Uani 1 1 d . . . . .
C52 C 0.3741(6) 0.2150(3) 1.0289(3) 0.0172(10) Uani 1 1 d . . . . .
C53 C 0.4523(6) 0.2039(3) 1.0900(3) 0.0198(11) Uani 1 1 d . . . . .
H53 H 0.492305 0.244303 1.132541 0.024 Uiso 1 1 calc R U . . .
C54 C 0.4596(6) 0.1212(3) 1.0760(3) 0.0216(11) Uani 1 1 d . . . . .
H54 H 0.505995 0.097245 1.107588 0.026 Uiso 1 1 calc R U . . .
C55 C 0.3857(6) 0.0811(3) 1.0069(3) 0.0202(11) Uani 1 1 d . . . . .
H55 H 0.373969 0.025706 0.984507 0.024 Uiso 1 1 calc R U . . .
C56 C 0.6234(7) 0.1593(4) 0.8959(3) 0.0284(13) Uani 1 1 d . . . . .
H56 H 0.569147 0.162046 0.853826 0.034 Uiso 1 1 calc R U . . .
C57 C 0.6815(6) 0.2239(4) 0.9559(4) 0.0266(13) Uani 1 1 d . . . . .
H57 H 0.671541 0.277786 0.961466 0.032 Uiso 1 1 calc R U . . .
C58 C 0.7561(7) 0.1950(4) 1.0059(4) 0.0301(14) Uani 1 1 d . . . . .
H58 H 0.805893 0.225953 1.050759 0.036 Uiso 1 1 calc R U . . .
C59 C 0.7444(6) 0.1114(4) 0.9780(4) 0.0275(13) Uani 1 1 d . . . . .
H59 H 0.784950 0.076872 1.000724 0.033 Uiso 1 1 calc R U . . .
C60 C 0.6613(6) 0.0889(4) 0.9100(4) 0.0278(13) Uani 1 1 d . . . . .
H60 H 0.635509 0.036629 0.879340 0.033 Uiso 1 1 calc R U . . .
C61 C 0.1651(6) 0.3294(3) 1.0483(3) 0.0205(11) Uani 1 1 d . . . . .
C62 C 0.0768(7) 0.3705(4) 1.0160(3) 0.0251(12) Uani 1 1 d . . . . .
H62 H 0.102438 0.381849 0.972636 0.030 Uiso 1 1 calc R U . . .
C63 C -0.0500(7) 0.3950(4) 1.0477(4) 0.0285(13) Uani 1 1 d . . . . .
H63 H -0.110258 0.423389 1.025972 0.034 Uiso 1 1 calc R U . . .
C64 C -0.0874(7) 0.3782(3) 1.1103(3) 0.0261(13) Uani 1 1 d . . . . .
H64 H -0.173923 0.394459 1.131333 0.031 Uiso 1 1 calc R U . . .
C65 C 0.0005(7) 0.3375(4) 1.1428(3) 0.0256(12) Uani 1 1 d . . . . .
H65 H -0.025196 0.326853 1.186527 0.031 Uiso 1 1 calc R U . . .
C66 C 0.1263(6) 0.3121(3) 1.1117(3) 0.0204(11) Uani 1 1 d . . . . .
H66 H 0.185460 0.283238 1.133417 0.024 Uiso 1 1 calc R U . . .
C67 C 0.4566(6) 0.3828(3) 1.0686(3) 0.0209(11) Uani 1 1 d . . . . .
C68 C 0.5449(6) 0.4239(3) 1.0351(3) 0.0206(11) Uani 1 1 d . . . . .
H68 H 0.548403 0.406662 0.982711 0.025 Uiso 1 1 calc R U . . .
C69 C 0.6277(6) 0.4897(3) 1.0774(4) 0.0261(13) Uani 1 1 d . . . . .
H69 H 0.688039 0.517100 1.053958 0.031 Uiso 1 1 calc R U . . .
C70 C 0.6228(7) 0.5156(4) 1.1536(4) 0.0291(14) Uani 1 1 d . . . . .
H70 H 0.677817 0.561545 1.182346 0.035 Uiso 1 1 calc R U . . .
C71 C 0.5380(7) 0.4748(4) 1.1879(4) 0.0287(13) Uani 1 1 d . . . . .
H71 H 0.537334 0.491613 1.240404 0.034 Uiso 1 1 calc R U . . .
C72 C 0.4534(6) 0.4090(3) 1.1459(3) 0.0236(12) Uani 1 1 d . . . . .
H72 H 0.393421 0.381842 1.169752 0.028 Uiso 1 1 calc R U . . .
C73 C 0.2807(6) 0.0557(4) 0.8502(3) 0.0268(13) Uani 1 1 d . . . . .
H73A H 0.236428 0.008684 0.859169 0.032 Uiso 1 1 calc R U . . .
H73B H 0.383849 0.050757 0.849730 0.032 Uiso 1 1 calc R U . . .
C74 C 0.2241(7) 0.0595(4) 0.7747(4) 0.0308(14) Uani 1 1 d . . . . .
H74A H 0.253636 0.013744 0.734816 0.037 Uiso 1 1 calc R U . . .
H74B H 0.265309 0.107765 0.766753 0.037 Uiso 1 1 calc R U . . .
C75 C 0.0189(6) 0.1406(4) 0.8535(3) 0.0254(12) Uani 1 1 d . . . . .
H75A H 0.057128 0.189789 0.846213 0.030 Uiso 1 1 calc R U . . .
H75B H -0.081985 0.146243 0.863363 0.030 Uiso 1 1 calc R U . . .
C76 C 0.0967(6) 0.1294(3) 0.9198(3) 0.0204(11) Uani 1 1 d . . . . .
H76A H 0.080402 0.173369 0.964731 0.024 Uiso 1 1 calc R U . . .
H76B H 0.059438 0.080000 0.927005 0.024 Uiso 1 1 calc R U . . .
C1S C 0.8067(12) 0.3358(6) 0.8401(5) 0.064(3) Uani 1 1 d . . . . .
H1S1 H 0.816188 0.314064 0.881648 0.077 Uiso 1 1 calc R U . . .
H1S2 H 0.724446 0.307469 0.807267 0.077 Uiso 1 1 calc R U . . .
Cl1S Cl 0.7762(3) 0.43608(16) 0.87544(14) 0.0682(7) Uani 1 1 d . . . . .
Cl2S Cl 0.9573(3) 0.31992(15) 0.79076(16) 0.0698(7) Uani 1 1 d . . . . .
C2S C 0.6473(9) 0.4005(4) 0.3417(4) 0.0402(17) Uani 1 1 d . . . . .
H2S1 H 0.545631 0.400913 0.328560 0.048 Uiso 1 1 calc R U . . .
H2S2 H 0.694737 0.450145 0.339826 0.048 Uiso 1 1 calc R U . . .
Cl3S Cl 0.7182(3) 0.32046(13) 0.27697(13) 0.0555(5) Uani 1 1 d . . . . .
Cl4S Cl 0.6693(3) 0.39523(12) 0.43229(11) 0.0502(5) Uani 1 1 d . . . . .
C3S C 1.0068(7) 0.1361(4) 0.1889(4) 0.0330(14) Uani 1 1 d . . . . .
H3S1 H 1.014421 0.096633 0.215086 0.040 Uiso 1 1 calc R U . . .
H3S2 H 1.060435 0.185044 0.219471 0.040 Uiso 1 1 calc R U . . .
Cl5S Cl 1.0811(2) 0.10109(13) 0.10210(11) 0.0483(5) Uani 1 1 d . . . . .
Cl6S Cl 0.8286(2) 0.15469(11) 0.17902(12) 0.0433(4) Uani 1 1 d . . . . .
C4S C 0.5402(8) 0.1061(4) 0.6834(4) 0.0389(16) Uani 1 1 d . . . . .
H4S1 H 0.483145 0.149923 0.709251 0.047 Uiso 1 1 calc R U . . .
H4S2 H 0.521514 0.062750 0.704153 0.047 Uiso 1 1 calc R U . . .
Cl7S Cl 0.7201(2) 0.13783(11) 0.69966(11) 0.0427(4) Uani 1 1 d . . . . .
Cl8S Cl 0.4879(2) 0.07343(13) 0.58826(12) 0.0503(5) Uani 1 1 d . . . . .
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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
P1 Au1 Cl1 179.04(6) . . ?
C9 Fe1 C2 148.5(4) . . ?
C9 Fe1 C10 40.9(4) . . ?
C2 Fe1 C10 169.6(4) . . ?
C9 Fe1 C6 67.0(3) . . ?
C2 Fe1 C6 131.6(3) . . ?
C10 Fe1 C6 39.9(4) . . ?
C9 Fe1 C3 115.5(3) . . ?
C2 Fe1 C3 41.0(2) . . ?
C10 Fe1 C3 148.4(3) . . ?
C6 Fe1 C3 169.3(3) . . ?
C9 Fe1 C8 39.2(4) . . ?
C2 Fe1 C8 117.6(3) . . ?
C10 Fe1 C8 67.3(3) . . ?
C6 Fe1 C8 66.5(3) . . ?
C3 Fe1 C8 108.4(3) . . ?
C9 Fe1 C7 65.9(4) . . ?
C2 Fe1 C7 110.7(3) . . ?
C10 Fe1 C7 66.6(3) . . ?
C6 Fe1 C7 39.2(4) . . ?
C3 Fe1 C7 131.0(3) . . ?
C8 Fe1 C7 39.4(4) . . ?
C9 Fe1 C1 168.5(4) . . ?
C2 Fe1 C1 41.5(2) . . ?
C10 Fe1 C1 130.0(3) . . ?
C6 Fe1 C1 110.5(3) . . ?
C3 Fe1 C1 69.1(2) . . ?
C8 Fe1 C1 151.5(4) . . ?
C7 Fe1 C1 119.9(3) . . ?
C9 Fe1 C4 107.6(3) . . ?
C2 Fe1 C4 68.8(2) . . ?
C10 Fe1 C4 116.2(3) . . ?
C6 Fe1 C4 150.0(3) . . ?
C3 Fe1 C4 40.6(2) . . ?
C8 Fe1 C4 129.1(4) . . ?
C7 Fe1 C4 167.6(4) . . ?
C1 Fe1 C4 68.5(2) . . ?
C9 Fe1 C5 129.6(4) . . ?
C2 Fe1 C5 69.0(2) . . ?
C10 Fe1 C5 108.3(3) . . ?
C6 Fe1 C5 118.7(3) . . ?
C3 Fe1 C5 68.5(2) . . ?
C8 Fe1 C5 166.9(4) . . ?
C7 Fe1 C5 151.8(3) . . ?
C1 Fe1 C5 40.7(2) . . ?
C4 Fe1 C5 40.5(3) . . ?
C2 P1 C11 105.7(3) . . ?
C2 P1 C17 107.7(3) . . ?
C11 P1 C17 102.2(3) . . ?
C2 P1 Au1 112.33(19) . . ?
C11 P1 Au1 113.47(19) . . ?
C17 P1 Au1 114.6(2) . . ?
C24 S1 C25 95.4(3) . . ?
C1 N1 C23 113.4(5) . . ?
C1 N1 C26 112.9(4) . . ?
C23 N1 C26 111.6(4) . . ?
N1 C1 C5 128.9(5) . . ?
N1 C1 C2 123.9(5) . . ?
C5 C1 C2 107.2(5) . . ?
N1 C1 Fe1 128.3(4) . . ?
C5 C1 Fe1 69.9(3) . . ?
C2 C1 Fe1 68.1(3) . . ?
C3 C2 C1 107.8(5) . . ?
C3 C2 P1 128.2(4) . . ?
C1 C2 P1 123.9(4) . . ?
C3 C2 Fe1 69.9(3) . . ?
C1 C2 Fe1 70.4(3) . . ?
P1 C2 Fe1 125.1(3) . . ?
C4 C3 C2 108.4(5) . . ?
C4 C3 Fe1 70.5(3) . . ?
C2 C3 Fe1 69.1(3) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe1 C3 H3 126.2 . . ?
C3 C4 C5 108.3(5) . . ?
C3 C4 Fe1 68.9(3) . . ?
C5 C4 Fe1 69.9(3) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
Fe1 C4 H4 126.8 . . ?
C4 C5 C1 108.3(5) . . ?
C4 C5 Fe1 69.6(3) . . ?
C1 C5 Fe1 69.5(3) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Fe1 C5 H5 126.7 . . ?
C7 C6 C10 108.4(7) . . ?
C7 C6 Fe1 70.7(5) . . ?
C10 C6 Fe1 69.9(4) . . ?
C7 C6 H6 125.8 . . ?
C10 C6 H6 125.8 . . ?
Fe1 C6 H6 125.2 . . ?
C6 C7 C8 109.0(7) . . ?
C6 C7 Fe1 70.0(4) . . ?
C8 C7 Fe1 70.2(5) . . ?
C6 C7 H7 125.5 . . ?
C8 C7 H7 125.5 . . ?
Fe1 C7 H7 125.9 . . ?
C9 C8 C7 107.9(7) . . ?
C9 C8 Fe1 69.7(5) . . ?
C7 C8 Fe1 70.5(4) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
Fe1 C8 H8 125.4 . . ?
C8 C9 C10 108.6(8) . . ?
C8 C9 Fe1 71.1(5) . . ?
C10 C9 Fe1 69.9(5) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 H9 125.7 . . ?
Fe1 C9 H9 124.8 . . ?
C6 C10 C9 106.1(8) . . ?
C6 C10 Fe1 70.2(4) . . ?
C9 C10 Fe1 69.2(4) . . ?
C6 C10 H10 127.0 . . ?
C9 C10 H10 127.0 . . ?
Fe1 C10 H10 125.3 . . ?
C12 C11 C16 119.8(6) . . ?
C12 C11 P1 121.7(5) . . ?
C16 C11 P1 118.5(5) . . ?
C13 C12 C11 119.3(6) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C14 C13 C12 120.8(6) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 120.3(6) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C16 119.9(6) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C11 119.9(6) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?
C22 C17 C18 119.5(5) . . ?
C22 C17 P1 120.1(4) . . ?
C18 C17 P1 120.3(4) . . ?
C19 C18 C17 120.0(6) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.2(6) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 119.9(6) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.4(6) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C17 120.0(6) . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
N1 C23 C24 111.7(6) . . ?
N1 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
N1 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 S1 111.8(5) . . ?
C23 C24 H24A 109.3 . . ?
S1 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
S1 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
C26 C25 S1 112.5(4) . . ?
C26 C25 H25A 109.1 . . ?
S1 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
S1 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
N1 C26 C25 111.9(5) . . ?
N1 C26 H26A 109.2 . . ?
C25 C26 H26A 109.2 . . ?
N1 C26 H26B 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
P2 Au2 Cl2 178.64(5) . . ?
C57 Fe2 C52 108.6(2) . . ?
C57 Fe2 C56 40.7(3) . . ?
C52 Fe2 C56 118.1(2) . . ?
C57 Fe2 C51 129.1(2) . . ?
C52 Fe2 C51 41.6(2) . . ?
C56 Fe2 C51 107.6(2) . . ?
C57 Fe2 C60 68.6(3) . . ?
C52 Fe2 C60 151.6(2) . . ?
C56 Fe2 C60 41.1(3) . . ?
C51 Fe2 C60 116.9(2) . . ?
C57 Fe2 C53 118.7(2) . . ?
C52 Fe2 C53 40.9(2) . . ?
C56 Fe2 C53 152.1(2) . . ?
C51 Fe2 C53 69.1(2) . . ?
C60 Fe2 C53 165.8(3) . . ?
C57 Fe2 C55 166.8(3) . . ?
C52 Fe2 C55 69.1(2) . . ?
C56 Fe2 C55 127.9(3) . . ?
C51 Fe2 C55 40.7(2) . . ?
C60 Fe2 C55 106.9(2) . . ?
C53 Fe2 C55 68.6(2) . . ?
C57 Fe2 C54 152.0(3) . . ?
C52 Fe2 C54 68.7(2) . . ?
C56 Fe2 C54 165.8(3) . . ?
C51 Fe2 C54 68.5(2) . . ?
C60 Fe2 C54 127.3(3) . . ?
C53 Fe2 C54 40.8(2) . . ?
C55 Fe2 C54 40.5(2) . . ?
C57 Fe2 C58 40.1(3) . . ?
C52 Fe2 C58 129.0(2) . . ?
C56 Fe2 C58 67.9(3) . . ?
C51 Fe2 C58 167.5(2) . . ?
C60 Fe2 C58 68.1(3) . . ?
C53 Fe2 C58 109.0(3) . . ?
C55 Fe2 C58 151.2(3) . . ?
C54 Fe2 C58 118.7(3) . . ?
C57 Fe2 C59 67.9(3) . . ?
C52 Fe2 C59 166.8(3) . . ?
C56 Fe2 C59 68.2(3) . . ?
C51 Fe2 C59 150.4(2) . . ?
C60 Fe2 C59 40.4(3) . . ?
C53 Fe2 C59 128.5(3) . . ?
C55 Fe2 C59 117.3(2) . . ?
C54 Fe2 C59 108.0(2) . . ?
C58 Fe2 C59 40.3(3) . . ?
C52 P2 C67 108.3(3) . . ?
C52 P2 C61 106.1(3) . . ?
C67 P2 C61 103.3(3) . . ?
C52 P2 Au2 111.43(18) . . ?
C67 P2 Au2 114.5(2) . . ?
C61 P2 Au2 112.64(19) . . ?
C75 S2 C74 97.1(3) . . ?
C51 N2 C73 114.1(5) . . ?
C51 N2 C76 113.2(4) . . ?
C73 N2 C76 111.2(4) . . ?
N2 C51 C55 128.7(5) . . ?
N2 C51 C52 123.6(5) . . ?
C55 C51 C52 107.7(5) . . ?
N2 C51 Fe2 126.9(4) . . ?
C55 C51 Fe2 70.1(3) . . ?
C52 C51 Fe2 69.1(3) . . ?
C53 C52 C51 107.7(5) . . ?
C53 C52 P2 130.0(4) . . ?
C51 C52 P2 122.2(4) . . ?
C53 C52 Fe2 70.2(3) . . ?
C51 C52 Fe2 69.4(3) . . ?
P2 C52 Fe2 123.4(3) . . ?
C52 C53 C54 107.9(5) . . ?
C52 C53 Fe2 69.0(3) . . ?
C54 C53 Fe2 69.7(3) . . ?
C52 C53 H53 126.1 . . ?
C54 C53 H53 126.1 . . ?
Fe2 C53 H53 126.8 . . ?
C55 C54 C53 108.5(5) . . ?
C55 C54 Fe2 69.7(3) . . ?
C53 C54 Fe2 69.5(3) . . ?
C55 C54 H54 125.8 . . ?
C53 C54 H54 125.8 . . ?
Fe2 C54 H54 126.6 . . ?
C54 C55 C51 108.3(5) . . ?
C54 C55 Fe2 69.8(3) . . ?
C51 C55 Fe2 69.1(3) . . ?
C54 C55 H55 125.9 . . ?
C51 C55 H55 125.9 . . ?
Fe2 C55 H55 126.8 . . ?
C57 C56 C60 107.6(6) . . ?
C57 C56 Fe2 69.6(3) . . ?
C60 C56 Fe2 69.7(4) . . ?
C57 C56 H56 126.2 . . ?
C60 C56 H56 126.2 . . ?
Fe2 C56 H56 126.1 . . ?
C58 C57 C56 108.5(6) . . ?
C58 C57 Fe2 71.0(4) . . ?
C56 C57 Fe2 69.7(4) . . ?
C58 C57 H57 125.7 . . ?
C56 C57 H57 125.7 . . ?
Fe2 C57 H57 125.2 . . ?
C57 C58 C59 108.3(6) . . ?
C57 C58 Fe2 69.0(4) . . ?
C59 C58 Fe2 70.1(4) . . ?
C57 C58 H58 125.8 . . ?
C59 C58 H58 125.8 . . ?
Fe2 C58 H58 126.7 . . ?
C60 C59 C58 107.8(6) . . ?
C60 C59 Fe2 68.9(3) . . ?
C58 C59 Fe2 69.6(4) . . ?
C60 C59 H59 126.1 . . ?
C58 C59 H59 126.1 . . ?
Fe2 C59 H59 127.0 . . ?
C59 C60 C56 107.7(6) . . ?
C59 C60 Fe2 70.7(4) . . ?
C56 C60 Fe2 69.2(3) . . ?
C59 C60 H60 126.2 . . ?
C56 C60 H60 126.2 . . ?
Fe2 C60 H60 125.5 . . ?
C62 C61 C66 119.9(5) . . ?
C62 C61 P2 119.5(5) . . ?
C66 C61 P2 120.6(4) . . ?
C61 C62 C63 119.8(6) . . ?
C61 C62 H62 120.1 . . ?
C63 C62 H62 120.1 . . ?
C64 C63 C62 120.1(6) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C64 C65 120.3(6) . . ?
C63 C64 H64 119.8 . . ?
C65 C64 H64 119.8 . . ?
C64 C65 C66 120.3(6) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C65 C66 C61 119.6(5) . . ?
C65 C66 H66 120.2 . . ?
C61 C66 H66 120.2 . . ?
C68 C67 C72 118.8(5) . . ?
C68 C67 P2 119.0(4) . . ?
C72 C67 P2 121.9(5) . . ?
C69 C68 C67 120.7(5) . . ?
C69 C68 H68 119.7 . . ?
C67 C68 H68 119.7 . . ?
C70 C69 C68 120.2(6) . . ?
C70 C69 H69 119.9 . . ?
C68 C69 H69 119.9 . . ?
C71 C70 C69 120.0(6) . . ?
C71 C70 H70 120.0 . . ?
C69 C70 H70 120.0 . . ?
C70 C71 C72 120.3(6) . . ?
C70 C71 H71 119.9 . . ?
C72 C71 H71 119.9 . . ?
C71 C72 C67 120.1(6) . . ?
C71 C72 H72 120.0 . . ?
C67 C72 H72 120.0 . . ?
N2 C73 C74 110.8(5) . . ?
N2 C73 H73A 109.5 . . ?
C74 C73 H73A 109.5 . . ?
N2 C73 H73B 109.5 . . ?
C74 C73 H73B 109.5 . . ?
H73A C73 H73B 108.1 . . ?
C73 C74 S2 111.4(5) . . ?
C73 C74 H74A 109.4 . . ?
S2 C74 H74A 109.4 . . ?
C73 C74 H74B 109.4 . . ?
S2 C74 H74B 109.4 . . ?
H74A C74 H74B 108.0 . . ?
C76 C75 S2 112.5(4) . . ?
C76 C75 H75A 109.1 . . ?
S2 C75 H75A 109.1 . . ?
C76 C75 H75B 109.1 . . ?
S2 C75 H75B 109.1 . . ?
H75A C75 H75B 107.8 . . ?
N2 C76 C75 111.2(5) . . ?
N2 C76 H76A 109.4 . . ?
C75 C76 H76A 109.4 . . ?
N2 C76 H76B 109.4 . . ?
C75 C76 H76B 109.4 . . ?
H76A C76 H76B 108.0 . . ?
Cl2S C1S Cl1S 112.4(5) . . ?
Cl2S C1S H1S1 109.1 . . ?
Cl1S C1S H1S1 109.1 . . ?
Cl2S C1S H1S2 109.1 . . ?
Cl1S C1S H1S2 109.1 . . ?
H1S1 C1S H1S2 107.9 . . ?
Cl3S C2S Cl4S 111.3(4) . . ?
Cl3S C2S H2S1 109.4 . . ?
Cl4S C2S H2S1 109.4 . . ?
Cl3S C2S H2S2 109.4 . . ?
Cl4S C2S H2S2 109.4 . . ?
H2S1 C2S H2S2 108.0 . . ?
Cl6S C3S Cl5S 111.5(4) . . ?
Cl6S C3S H3S1 109.3 . . ?
Cl5S C3S H3S1 109.3 . . ?
Cl6S C3S H3S2 109.3 . . ?
Cl5S C3S H3S2 109.3 . . ?
H3S1 C3S H3S2 108.0 . . ?
Cl7S C4S Cl8S 112.0(4) . . ?
Cl7S C4S H4S1 109.2 . . ?
Cl8S C4S H4S1 109.2 . . ?
Cl7S C4S H4S2 109.2 . . ?
Cl8S C4S H4S2 109.2 . . ?
H4S1 C4S H4S2 107.9 . . ?
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 P1 2.2286(14) . ?
Au1 Cl1 2.2961(15) . ?
Fe1 C9 2.025(8) . ?
Fe1 C2 2.028(6) . ?
Fe1 C10 2.034(7) . ?
Fe1 C6 2.038(7) . ?
Fe1 C3 2.039(6) . ?
Fe1 C8 2.043(7) . ?
Fe1 C7 2.046(7) . ?
Fe1 C1 2.059(6) . ?
Fe1 C4 2.059(6) . ?
Fe1 C5 2.065(6) . ?
P1 C2 1.790(6) . ?
P1 C11 1.818(6) . ?
P1 C17 1.824(6) . ?
S1 C24 1.806(7) . ?
S1 C25 1.809(6) . ?
N1 C1 1.416(8) . ?
N1 C23 1.466(7) . ?
N1 C26 1.481(7) . ?
C1 C5 1.433(8) . ?
C1 C2 1.449(8) . ?
C2 C3 1.426(8) . ?
C3 C4 1.421(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.427(9) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.371(12) . ?
C6 C10 1.391(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.377(14) . ?
C7 H7 0.9500 . ?
C8 C9 1.363(15) . ?
C8 H8 0.9500 . ?
C9 C10 1.417(14) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.391(8) . ?
C11 C16 1.395(8) . ?
C12 C13 1.391(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.366(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(9) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.389(8) . ?
C17 C18 1.400(8) . ?
C18 C19 1.380(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.376(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(9) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.515(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.505(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
Au2 P2 2.2280(14) . ?
Au2 Cl2 2.2884(15) . ?
Fe2 C57 2.036(6) . ?
Fe2 C52 2.036(5) . ?
Fe2 C56 2.037(6) . ?
Fe2 C51 2.040(6) . ?
Fe2 C60 2.044(6) . ?
Fe2 C53 2.052(6) . ?
Fe2 C55 2.053(6) . ?
Fe2 C54 2.055(6) . ?
Fe2 C58 2.062(6) . ?
Fe2 C59 2.069(6) . ?
P2 C52 1.787(5) . ?
P2 C67 1.820(6) . ?
P2 C61 1.823(6) . ?
S2 C75 1.808(6) . ?
S2 C74 1.809(6) . ?
N2 C51 1.421(7) . ?
N2 C73 1.460(7) . ?
N2 C76 1.483(7) . ?
C51 C55 1.424(8) . ?
C51 C52 1.447(7) . ?
C52 C53 1.427(8) . ?
C53 C54 1.431(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.421(8) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C57 1.418(9) . ?
C56 C60 1.433(9) . ?
C56 H56 0.9500 . ?
C57 C58 1.404(9) . ?
C57 H57 0.9500 . ?
C58 C59 1.424(9) . ?
C58 H58 0.9500 . ?
C59 C60 1.420(9) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.390(8) . ?
C61 C66 1.397(8) . ?
C62 C63 1.401(9) . ?
C62 H62 0.9500 . ?
C63 C64 1.375(10) . ?
C63 H63 0.9500 . ?
C64 C65 1.386(9) . ?
C64 H64 0.9500 . ?
C65 C66 1.391(8) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.391(8) . ?
C67 C72 1.400(8) . ?
C68 C69 1.386(8) . ?
C68 H68 0.9500 . ?
C69 C70 1.380(9) . ?
C69 H69 0.9500 . ?
C70 C71 1.379(10) . ?
C70 H70 0.9500 . ?
C71 C72 1.392(8) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C74 1.537(9) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.510(8) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C1S Cl2S 1.732(10) . ?
C1S Cl1S 1.758(10) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S Cl3S 1.760(8) . ?
C2S Cl4S 1.761(8) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S Cl6S 1.758(7) . ?
C3S Cl5S 1.766(7) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S Cl7S 1.759(8) . ?
C4S Cl8S 1.760(8) . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
