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#$Date: 2026-04-05 14:07:35 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305372 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/06/7720664.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_7720664
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 H38 Au Cl Fe N O P, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C26.5 H39 Au Cl2 Fe N O P'
_chemical_formula_weight         742.27
_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   difmapd
_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                99.3590(10)
_cell_angle_beta                 104.1670(10)
_cell_angle_gamma                114.4370(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5333(3)
_cell_length_b                   11.7347(4)
_cell_length_c                   13.1950(4)
_cell_measurement_reflns_used    9513
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.25
_cell_volume                     1373.87(8)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service v8.5.0.27 Release'
_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, VERSION 2018'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_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  0.0210
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30432
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.474
_diffrn_reflns_theta_min         1.998
_exptl_absorpt_coefficient_mu    6.134
_exptl_absorpt_correction_T_max  0.67
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
J. Appl. Cryst. 48, 3-10.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_description       prism
_exptl_crystal_F_000             734
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         6283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0132
_refine_ls_R_factor_gt           0.0127
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0110P)²+0.8830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0303
_refine_ls_wR_factor_ref         0.0304
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6155
_reflns_number_total             6283
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00321d3.cif
_cod_data_source_block           dr96_sq
_cod_depositor_comments
'Adding full bibliography for 7720642--7720664.cif.'
_cod_original_cell_volume        1373.87(7)
_cod_original_formula_sum        'C26.50 H39 Au Cl2 Fe N O P'
_cod_database_code               7720664
_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   0.389
_shelx_estimated_absorpt_t_max   0.673
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 0.38207(2) 0.76201(2) 0.52121(2) 0.01969(2) Uani 1 1 d . . . . .
Cl1 Cl 0.42533(6) 0.77080(6) 0.70175(4) 0.04998(16) Uani 1 1 d . . . . .
Fe1 Fe 0.08741(2) 0.41420(2) 0.31796(2) 0.01365(4) Uani 1 1 d . . . . .
P1 P 0.32836(4) 0.73185(4) 0.34102(3) 0.01389(7) Uani 1 1 d . . . . .
O1 O 0.28726(16) 0.35955(13) -0.05409(10) 0.0291(3) Uani 1 1 d . . . . .
N1 N 0.21173(15) 0.45148(13) 0.12438(11) 0.0154(3) Uani 1 1 d . . . . .
C1 C 0.11770(17) 0.46593(15) 0.18061(12) 0.0144(3) Uani 1 1 d . . . . .
C2 C 0.15840(16) 0.57962(14) 0.26919(12) 0.0133(3) Uani 1 1 d . . . . .
C3 C 0.02810(17) 0.55475(15) 0.29812(13) 0.0148(3) Uani 1 1 d . . . . .
H3 H 0.021900 0.612448 0.353896 0.018 Uiso 1 1 calc R U . . .
C4 C -0.08945(17) 0.43004(15) 0.22973(13) 0.0173(3) Uani 1 1 d . . . . .
H4 H -0.187422 0.390046 0.231724 0.021 Uiso 1 1 calc R U . . .
C5 C -0.03476(17) 0.37558(15) 0.15781(13) 0.0170(3) Uani 1 1 d . . . . .
H5 H -0.090434 0.292569 0.103355 0.020 Uiso 1 1 calc R U . . .
C6 C 0.2029(2) 0.31595(17) 0.36760(14) 0.0229(3) Uani 1 1 d . . . . .
H6 H 0.263924 0.295345 0.333951 0.027 Uiso 1 1 calc R U . . .
C7 C 0.25044(19) 0.43121(17) 0.45234(14) 0.0214(3) Uani 1 1 d . . . . .
H7 H 0.349078 0.501544 0.485328 0.026 Uiso 1 1 calc R U . . .
C8 C 0.1252(2) 0.42366(17) 0.47965(14) 0.0221(3) Uani 1 1 d . . . . .
H8 H 0.125356 0.487978 0.533765 0.027 Uiso 1 1 calc R U . . .
C9 C -0.0002(2) 0.30269(17) 0.41150(15) 0.0238(4) Uani 1 1 d . . . . .
H9 H -0.098633 0.271587 0.412416 0.029 Uiso 1 1 calc R U . . .
C10 C 0.0475(2) 0.23638(17) 0.34169(15) 0.0248(4) Uani 1 1 d . . . . .
H10 H -0.013611 0.153573 0.287357 0.030 Uiso 1 1 calc R U . . .
C11 C 0.29223(17) 0.85997(15) 0.29778(14) 0.0178(3) Uani 1 1 d . . . . .
H11 H 0.389279 0.942688 0.327325 0.021 Uiso 1 1 calc R U . . .
C12 C 0.2347(2) 0.83171(16) 0.17333(14) 0.0225(3) Uani 1 1 d . . . . .
H12A H 0.141089 0.747675 0.140636 0.027 Uiso 1 1 calc R U . . .
H12B H 0.308571 0.822824 0.143097 0.027 Uiso 1 1 calc R U . . .
C13 C 0.2066(2) 0.94196(17) 0.14235(16) 0.0276(4) Uani 1 1 d . . . . .
H13A H 0.302698 1.023212 0.166208 0.033 Uiso 1 1 calc R U . . .
H13B H 0.161622 0.917444 0.061721 0.033 Uiso 1 1 calc R U . . .
C14 C 0.1035(2) 0.96812(18) 0.19517(17) 0.0312(4) Uani 1 1 d . . . . .
H14A H 0.092969 1.043257 0.177375 0.037 Uiso 1 1 calc R U . . .
H14B H 0.003710 0.890260 0.165196 0.037 Uiso 1 1 calc R U . . .
C15 C 0.1651(2) 0.99823(17) 0.31898(17) 0.0282(4) Uani 1 1 d . . . . .
H15A H 0.095557 1.012269 0.351562 0.034 Uiso 1 1 calc R U . . .
H15B H 0.261544 1.079819 0.349564 0.034 Uiso 1 1 calc R U . . .
C16 C 0.1868(2) 0.88563(16) 0.34872(16) 0.0241(4) Uani 1 1 d . . . . .
H16A H 0.089441 0.805295 0.322025 0.029 Uiso 1 1 calc R U . . .
H16B H 0.228440 0.907536 0.429370 0.029 Uiso 1 1 calc R U . . .
C17 C 0.47693(17) 0.72703(15) 0.29535(13) 0.0161(3) Uani 1 1 d . . . . .
H17 H 0.439699 0.698851 0.213451 0.019 Uiso 1 1 calc R U . . .
C18 C 0.52027(17) 0.62770(16) 0.33428(13) 0.0176(3) Uani 1 1 d . . . . .
H18A H 0.554921 0.652618 0.415277 0.021 Uiso 1 1 calc R U . . .
H18B H 0.432243 0.539563 0.305450 0.021 Uiso 1 1 calc R U . . .
C19 C 0.64338(19) 0.62359(19) 0.29485(15) 0.0245(4) Uani 1 1 d . . . . .
H19A H 0.670908 0.559880 0.321368 0.029 Uiso 1 1 calc R U . . .
H19B H 0.606499 0.593657 0.213780 0.029 Uiso 1 1 calc R U . . .
C20 C 0.7793(2) 0.7574(2) 0.33609(19) 0.0356(5) Uani 1 1 d . . . . .
H20A H 0.855714 0.753056 0.306726 0.043 Uiso 1 1 calc R U . . .
H20B H 0.821719 0.783942 0.417015 0.043 Uiso 1 1 calc R U . . .
C21 C 0.7392(2) 0.8592(2) 0.3007(2) 0.0360(5) Uani 1 1 d . . . . .
H21A H 0.708479 0.838130 0.219993 0.043 Uiso 1 1 calc R U . . .
H21B H 0.828132 0.946706 0.332773 0.043 Uiso 1 1 calc R U . . .
C22 C 0.61359(19) 0.86358(17) 0.33672(16) 0.0259(4) Uani 1 1 d . . . . .
H22A H 0.585749 0.925750 0.307502 0.031 Uiso 1 1 calc R U . . .
H22B H 0.648351 0.895427 0.417671 0.031 Uiso 1 1 calc R U . . .
C23 C 0.1873(2) 0.31624(16) 0.09058(15) 0.0233(3) Uani 1 1 d . . . . .
H23A H 0.085365 0.258763 0.037124 0.028 Uiso 1 1 calc R U . . .
H23B H 0.197691 0.283379 0.155032 0.028 Uiso 1 1 calc R U . . .
C24 C 0.2998(2) 0.31310(19) 0.03924(15) 0.0277(4) Uani 1 1 d . . . . .
H24A H 0.401250 0.368394 0.093849 0.033 Uiso 1 1 calc R U . . .
H24B H 0.283858 0.222112 0.017116 0.033 Uiso 1 1 calc R U . . .
C25 C 0.3087(2) 0.49013(18) -0.02365(14) 0.0245(4) Uani 1 1 d . . . . .
H25A H 0.298381 0.520954 -0.089244 0.029 Uiso 1 1 calc R U . . .
H25B H 0.410598 0.548649 0.029437 0.029 Uiso 1 1 calc R U . . .
C26 C 0.19677(18) 0.49782(16) 0.02719(13) 0.0180(3) Uani 1 1 d . . . . .
H26A H 0.214632 0.589503 0.048408 0.022 Uiso 1 1 calc R U . . .
H26B H 0.094732 0.442811 -0.026710 0.022 Uiso 1 1 calc R U . . .
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'
O O 0.0106 0.0060 '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'
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 174.338(18) . . ?
C3 Fe1 C4 40.90(6) . . ?
C3 Fe1 C9 116.92(7) . . ?
C4 Fe1 C9 102.25(7) . . ?
C3 Fe1 C10 152.40(7) . . ?
C4 Fe1 C10 117.53(7) . . ?
C9 Fe1 C10 40.74(7) . . ?
C3 Fe1 C2 41.48(6) . . ?
C4 Fe1 C2 69.47(6) . . ?
C9 Fe1 C2 154.71(7) . . ?
C10 Fe1 C2 164.25(7) . . ?
C3 Fe1 C8 105.15(7) . . ?
C4 Fe1 C8 120.31(7) . . ?
C9 Fe1 C8 40.67(7) . . ?
C10 Fe1 C8 68.43(7) . . ?
C2 Fe1 C8 121.74(7) . . ?
C3 Fe1 C5 68.61(6) . . ?
C4 Fe1 C5 40.64(6) . . ?
C9 Fe1 C5 120.81(7) . . ?
C10 Fe1 C5 106.32(7) . . ?
C2 Fe1 C5 69.10(6) . . ?
C8 Fe1 C5 157.01(7) . . ?
C3 Fe1 C1 69.31(6) . . ?
C4 Fe1 C1 68.97(6) . . ?
C9 Fe1 C1 159.40(7) . . ?
C10 Fe1 C1 125.51(7) . . ?
C2 Fe1 C1 41.40(6) . . ?
C8 Fe1 C1 159.79(7) . . ?
C5 Fe1 C1 40.74(6) . . ?
C3 Fe1 C7 125.40(7) . . ?
C4 Fe1 C7 159.08(7) . . ?
C9 Fe1 C7 68.13(7) . . ?
C10 Fe1 C7 68.02(7) . . ?
C2 Fe1 C7 110.90(7) . . ?
C8 Fe1 C7 40.53(7) . . ?
C5 Fe1 C7 160.21(7) . . ?
C1 Fe1 C7 126.05(6) . . ?
C3 Fe1 C6 163.85(7) . . ?
C4 Fe1 C6 155.23(7) . . ?
C9 Fe1 C6 68.21(7) . . ?
C10 Fe1 C6 40.55(7) . . ?
C2 Fe1 C6 128.50(7) . . ?
C8 Fe1 C6 68.08(7) . . ?
C5 Fe1 C6 123.37(7) . . ?
C1 Fe1 C6 111.68(6) . . ?
C7 Fe1 C6 40.17(7) . . ?
C2 P1 C17 109.44(7) . . ?
C2 P1 C11 105.79(7) . . ?
C17 P1 C11 107.58(7) . . ?
C2 P1 Au1 108.76(5) . . ?
C17 P1 Au1 112.35(5) . . ?
C11 P1 Au1 112.67(5) . . ?
C24 O1 C25 110.04(13) . . ?
C1 N1 C23 113.56(13) . . ?
C1 N1 C26 111.97(12) . . ?
C23 N1 C26 108.49(12) . . ?
N1 C1 C5 126.94(14) . . ?
N1 C1 C2 125.54(13) . . ?
C5 C1 C2 107.47(13) . . ?
N1 C1 Fe1 129.31(11) . . ?
C5 C1 Fe1 69.32(9) . . ?
C2 C1 Fe1 68.82(8) . . ?
C3 C2 C1 106.76(13) . . ?
C3 C2 P1 119.97(11) . . ?
C1 C2 P1 133.26(11) . . ?
C3 C2 Fe1 68.43(8) . . ?
C1 C2 Fe1 69.78(8) . . ?
P1 C2 Fe1 126.57(8) . . ?
C4 C3 C2 108.90(13) . . ?
C4 C3 Fe1 70.14(9) . . ?
C2 C3 Fe1 70.09(8) . . ?
C4 C3 H3 125.5 . . ?
C2 C3 H3 125.5 . . ?
Fe1 C3 H3 125.8 . . ?
C3 C4 C5 107.91(13) . . ?
C3 C4 Fe1 68.96(9) . . ?
C5 C4 Fe1 70.11(9) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Fe1 C4 H4 126.5 . . ?
C4 C5 C1 108.95(14) . . ?
C4 C5 Fe1 69.25(9) . . ?
C1 C5 Fe1 69.94(9) . . ?
C4 C5 H5 125.5 . . ?
C1 C5 H5 125.5 . . ?
Fe1 C5 H5 126.9 . . ?
C7 C6 C10 107.95(15) . . ?
C7 C6 Fe1 69.83(9) . . ?
C10 C6 Fe1 69.05(9) . . ?
C7 C6 H6 126.0 . . ?
C10 C6 H6 126.0 . . ?
Fe1 C6 H6 126.7 . . ?
C6 C7 C8 108.30(16) . . ?
C6 C7 Fe1 70.01(10) . . ?
C8 C7 Fe1 69.27(9) . . ?
C6 C7 H7 125.8 . . ?
C8 C7 H7 125.8 . . ?
Fe1 C7 H7 126.4 . . ?
C9 C8 C7 107.78(15) . . ?
C9 C8 Fe1 69.46(10) . . ?
C7 C8 Fe1 70.20(9) . . ?
C9 C8 H8 126.1 . . ?
C7 C8 H8 126.1 . . ?
Fe1 C8 H8 125.8 . . ?
C8 C9 C10 108.02(15) . . ?
C8 C9 Fe1 69.87(9) . . ?
C10 C9 Fe1 69.71(9) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
Fe1 C9 H9 126.0 . . ?
C9 C10 C6 107.95(16) . . ?
C9 C10 Fe1 69.55(9) . . ?
C6 C10 Fe1 70.40(9) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Fe1 C10 H10 125.6 . . ?
C12 C11 C16 110.92(14) . . ?
C12 C11 P1 113.60(11) . . ?
C16 C11 P1 110.80(11) . . ?
C12 C11 H11 107.0 . . ?
C16 C11 H11 107.0 . . ?
P1 C11 H11 107.0 . . ?
C11 C12 C13 111.17(14) . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C12 111.71(16) . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
C15 C14 C13 110.61(15) . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C14 C15 C16 110.65(15) . . ?
C14 C15 H15A 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C15 C16 C11 110.76(15) . . ?
C15 C16 H16A 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C18 C17 C22 110.14(13) . . ?
C18 C17 P1 110.85(11) . . ?
C22 C17 P1 110.75(11) . . ?
C18 C17 H17 108.3 . . ?
C22 C17 H17 108.3 . . ?
P1 C17 H17 108.3 . . ?
C19 C18 C17 110.41(13) . . ?
C19 C18 H18A 109.6 . . ?
C17 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C20 C19 C18 111.08(15) . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 C21 110.71(16) . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C20 C21 C22 111.98(16) . . ?
C20 C21 H21A 109.2 . . ?
C22 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 C17 110.84(15) . . ?
C21 C22 H22A 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
N1 C23 C24 109.41(14) . . ?
N1 C23 H23A 109.8 . . ?
C24 C23 H23A 109.8 . . ?
N1 C23 H23B 109.8 . . ?
C24 C23 H23B 109.8 . . ?
H23A C23 H23B 108.2 . . ?
O1 C24 C23 111.15(15) . . ?
O1 C24 H24A 109.4 . . ?
C23 C24 H24A 109.4 . . ?
O1 C24 H24B 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
O1 C25 C26 111.33(14) . . ?
O1 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
O1 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
N1 C26 C25 109.33(13) . . ?
N1 C26 H26A 109.8 . . ?
C25 C26 H26A 109.8 . . ?
N1 C26 H26B 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.3 . . ?
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 2.2362(4) . ?
Au1 Cl1 2.2898(5) . ?
Fe1 C3 2.0228(15) . ?
Fe1 C4 2.0385(16) . ?
Fe1 C9 2.0423(16) . ?
Fe1 C10 2.0445(16) . ?
Fe1 C2 2.0451(15) . ?
Fe1 C8 2.0478(16) . ?
Fe1 C5 2.0499(16) . ?
Fe1 C1 2.0580(15) . ?
Fe1 C7 2.0600(17) . ?
Fe1 C6 2.0623(16) . ?
P1 C2 1.8075(15) . ?
P1 C17 1.8273(16) . ?
P1 C11 1.8376(16) . ?
O1 C24 1.425(2) . ?
O1 C25 1.425(2) . ?
N1 C1 1.4206(19) . ?
N1 C23 1.469(2) . ?
N1 C26 1.471(2) . ?
C1 C5 1.430(2) . ?
C1 C2 1.451(2) . ?
C2 C3 1.441(2) . ?
C3 C4 1.419(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.420(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.416(2) . ?
C6 C10 1.423(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.423(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.421(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.422(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.531(2) . ?
C11 C16 1.533(2) . ?
C11 H11 1.0000 . ?
C12 C13 1.536(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.529(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.523(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.525(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.533(2) . ?
C17 C22 1.536(2) . ?
C17 H17 1.0000 . ?
C18 C19 1.526(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.514(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.524(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.528(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.512(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.518(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
