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#$Date: 2022-04-09 02:03:27 +0300 (Sat, 09 Apr 2022) $
#$Revision: 274441 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/99/7709946.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_7709946
loop_
_publ_author_name
'Schulz, Jiří'
'Císařová, Ivana'
'Gyepes, Róbert'
'Štěpnička, Petr'
_publ_section_title
;
 Metallation of a gold(I) metalloligand with P,C-bridging
 phosphinoferrocenyl groups enables the construction of defined
 multimetallic arrays.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt00850e
_journal_year                    2022
_chemical_formula_moiety         'C44 H36 Au2 Fe2 P2, C H Cl3'
_chemical_formula_sum            'C45 H37 Au2 Cl3 Fe2 P2'
_chemical_formula_weight         1251.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-11-27 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.3350(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1146(2)
_cell_length_b                   18.5309(4)
_cell_length_c                   22.2454(4)
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.39
_cell_volume                     4125.47(14)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Instrument Service v2016.1.0.1'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            72720
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.521
_diffrn_reflns_theta_min         1.850
_exptl_absorpt_coefficient_mu    8.084
_exptl_absorpt_correction_T_max  0.21
_exptl_absorpt_correction_T_min  0.10
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS-2014/5 - Bruker AXS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.015
_exptl_crystal_description       prism
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.920
_refine_diff_density_min         -2.293
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         9486
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0201P)²+22.6550P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0620
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8441
_reflns_number_total             9486
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00850e3.cif
_cod_data_source_block           js348_sq
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7709946
_shelx_shelxl_version_number     2014/7
_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   0.132
_shelx_estimated_absorpt_t_max   0.211
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'
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 0.40935(2) 0.42333(2) 0.75696(2) 0.01844(4) Uani 1 1 d . . . . .
Au2 Au 0.82971(2) 0.42550(2) 0.75706(2) 0.01650(4) Uani 1 1 d . . . . .
Fe1 Fe 0.61447(6) 0.42281(3) 0.90688(3) 0.01690(11) Uani 1 1 d . . . . .
Fe2 Fe 0.63369(6) 0.47397(3) 0.61406(3) 0.01759(11) Uani 1 1 d . . . . .
P1 P 0.91082(10) 0.45028(5) 0.85584(4) 0.01556(19) Uani 1 1 d . . . . .
P2 P 0.33538(10) 0.48107(6) 0.66738(5) 0.0184(2) Uani 1 1 d . . . . .
C1 C 0.4806(4) 0.3746(2) 0.83701(18) 0.0177(8) Uani 1 1 d . . . . .
C2 C 0.4277(4) 0.3763(2) 0.89349(19) 0.0213(8) Uani 1 1 d . . . . .
H2 H 0.3467 0.3992 0.8996 0.026 Uiso 1 1 calc R U . . .
C3 C 0.5149(4) 0.3386(2) 0.9391(2) 0.0259(9) Uani 1 1 d . . . . .
H3 H 0.5015 0.3317 0.9801 0.031 Uiso 1 1 calc R U . . .
C4 C 0.6254(4) 0.3133(2) 0.9121(2) 0.0258(9) Uani 1 1 d . . . . .
H4 H 0.6996 0.2867 0.9318 0.031 Uiso 1 1 calc R U . . .
C5 C 0.6040(4) 0.3353(2) 0.84979(19) 0.0205(8) Uani 1 1 d . . . . .
H5 H 0.6627 0.3254 0.8211 0.025 Uiso 1 1 calc R U . . .
C6 C 0.7847(4) 0.4778(2) 0.89956(18) 0.0176(8) Uani 1 1 d . . . . .
C7 C 0.6699(4) 0.5206(2) 0.8763(2) 0.0210(8) Uani 1 1 d . . . . .
H7 H 0.6485 0.5385 0.8361 0.025 Uiso 1 1 calc R U . . .
C8 C 0.5948(4) 0.5311(2) 0.9248(2) 0.0257(9) Uani 1 1 d . . . . .
H8 H 0.5140 0.5579 0.9224 0.031 Uiso 1 1 calc R U . . .
C9 C 0.6597(4) 0.4952(2) 0.9772(2) 0.0253(9) Uani 1 1 d . . . . .
H9 H 0.6297 0.4937 1.0157 0.030 Uiso 1 1 calc R U . . .
C10 C 0.7772(4) 0.4620(2) 0.96217(18) 0.0213(8) Uani 1 1 d . . . . .
H10 H 0.8395 0.4342 0.9887 0.026 Uiso 1 1 calc R U . . .
C11 C 1.0322(4) 0.5237(2) 0.86369(18) 0.0186(8) Uani 1 1 d . . . . .
C12 C 1.1567(4) 0.5123(2) 0.84531(19) 0.0234(9) Uani 1 1 d . . . . .
H12 H 1.1798 0.4657 0.8324 0.028 Uiso 1 1 calc R U . . .
C13 C 1.2463(5) 0.5685(3) 0.8458(2) 0.0310(10) Uani 1 1 d . . . . .
H13 H 1.3312 0.5604 0.8336 0.037 Uiso 1 1 calc R U . . .
C14 C 1.2132(5) 0.6365(3) 0.8641(2) 0.0376(12) Uani 1 1 d . . . . .
H14 H 1.2744 0.6753 0.8636 0.045 Uiso 1 1 calc R U . . .
C15 C 1.0905(6) 0.6481(3) 0.8830(3) 0.0402(13) Uani 1 1 d . . . . .
H15 H 1.0685 0.6947 0.8964 0.048 Uiso 1 1 calc R U . . .
C16 C 0.9993(5) 0.5920(2) 0.8826(2) 0.0277(10) Uani 1 1 d . . . . .
H16 H 0.9149 0.6003 0.8953 0.033 Uiso 1 1 calc R U . . .
C17 C 0.9974(4) 0.3762(2) 0.89786(18) 0.0187(8) Uani 1 1 d . . . . .
C18 C 0.9723(4) 0.3055(2) 0.8776(2) 0.0258(9) Uani 1 1 d . . . . .
H18 H 0.9120 0.2965 0.8415 0.031 Uiso 1 1 calc R U . . .
C19 C 1.0356(5) 0.2487(3) 0.9104(3) 0.0386(12) Uani 1 1 d . . . . .
H19 H 1.0172 0.2005 0.8972 0.046 Uiso 1 1 calc R U . . .
C20 C 1.1259(5) 0.2617(3) 0.9625(3) 0.0390(13) Uani 1 1 d . . . . .
H20 H 1.1709 0.2226 0.9842 0.047 Uiso 1 1 calc R U . . .
C21 C 1.1500(5) 0.3313(3) 0.9827(2) 0.0344(11) Uani 1 1 d . . . . .
H21 H 1.2112 0.3401 1.0185 0.041 Uiso 1 1 calc R U . . .
C22 C 1.0855(4) 0.3885(2) 0.9508(2) 0.0258(9) Uani 1 1 d . . . . .
H22 H 1.1016 0.4364 0.9653 0.031 Uiso 1 1 calc R U . . .
C31 C 0.7589(4) 0.4039(2) 0.66830(18) 0.0182(8) Uani 1 1 d . . . . .
C32 C 0.8166(4) 0.4253(2) 0.61618(19) 0.0229(8) Uani 1 1 d . . . . .
H32 H 0.8997 0.4494 0.6170 0.028 Uiso 1 1 calc R U . . .
C33 C 0.7301(5) 0.4048(2) 0.56282(19) 0.0249(9) Uani 1 1 d . . . . .
H33 H 0.7456 0.4125 0.5222 0.030 Uiso 1 1 calc R U . . .
C34 C 0.6169(5) 0.3708(2) 0.5809(2) 0.0258(9) Uani 1 1 d . . . . .
H34 H 0.5425 0.3519 0.5546 0.031 Uiso 1 1 calc R U . . .
C35 C 0.6344(4) 0.3700(2) 0.64561(19) 0.0214(8) Uani 1 1 d . . . . .
H35 H 0.5734 0.3501 0.6698 0.026 Uiso 1 1 calc R U . . .
C36 C 0.4676(4) 0.5241(2) 0.63515(18) 0.0190(8) Uani 1 1 d . . . . .
C37 C 0.5855(4) 0.5544(2) 0.6697(2) 0.0220(8) Uani 1 1 d . . . . .
H37 H 0.6061 0.5554 0.7127 0.026 Uiso 1 1 calc R U . . .
C38 C 0.6660(4) 0.5828(2) 0.6280(2) 0.0241(9) Uani 1 1 d . . . . .
H38 H 0.7498 0.6061 0.6384 0.029 Uiso 1 1 calc R U . . .
C39 C 0.6002(4) 0.5704(2) 0.5682(2) 0.0234(9) Uani 1 1 d . . . . .
H39 H 0.6324 0.5839 0.5318 0.028 Uiso 1 1 calc R U . . .
C40 C 0.4780(4) 0.5344(2) 0.57220(18) 0.0199(8) Uani 1 1 d . . . . .
H40 H 0.4142 0.5196 0.5389 0.024 Uiso 1 1 calc R U . . .
C41 C 0.2153(4) 0.5527(2) 0.67466(19) 0.0202(8) Uani 1 1 d . . . . .
C42 C 0.2350(5) 0.6234(3) 0.6578(2) 0.0329(11) Uani 1 1 d . . . . .
H42 H 0.3127 0.6357 0.6407 0.039 Uiso 1 1 calc R U . . .
C43 C 0.1422(5) 0.6767(3) 0.6658(3) 0.0390(12) Uani 1 1 d . . . . .
H43 H 0.1564 0.7250 0.6540 0.047 Uiso 1 1 calc R U . . .
C44 C 0.0292(5) 0.6591(3) 0.6910(2) 0.0336(11) Uani 1 1 d . . . . .
H44 H -0.0338 0.6954 0.6971 0.040 Uiso 1 1 calc R U . . .
C45 C 0.0081(5) 0.5886(3) 0.7074(2) 0.0298(10) Uani 1 1 d . . . . .
H45 H -0.0700 0.5766 0.7244 0.036 Uiso 1 1 calc R U . . .
C46 C 0.0995(4) 0.5358(2) 0.6994(2) 0.0251(9) Uani 1 1 d . . . . .
H46 H 0.0839 0.4874 0.7107 0.030 Uiso 1 1 calc R U . . .
C47 C 0.2490(4) 0.4270(2) 0.6053(2) 0.0221(8) Uani 1 1 d . . . . .
C48 C 0.2630(5) 0.3520(3) 0.6045(2) 0.0338(11) Uani 1 1 d . . . . .
H48 H 0.3149 0.3281 0.6376 0.041 Uiso 1 1 calc R U . . .
C49 C 0.2008(5) 0.3120(3) 0.5550(3) 0.0387(12) Uani 1 1 d . . . . .
H49 H 0.2112 0.2611 0.5544 0.046 Uiso 1 1 calc R U . . .
C50 C 0.1240(5) 0.3467(3) 0.5069(2) 0.0333(11) Uani 1 1 d . . . . .
H50 H 0.0808 0.3195 0.4735 0.040 Uiso 1 1 calc R U . . .
C51 C 0.1101(4) 0.4211(3) 0.5076(2) 0.0275(9) Uani 1 1 d . . . . .
H51 H 0.0586 0.4450 0.4744 0.033 Uiso 1 1 calc R U . . .
C52 C 0.1711(4) 0.4604(2) 0.5564(2) 0.0222(8) Uani 1 1 d . . . . .
H52 H 0.1598 0.5113 0.5568 0.027 Uiso 1 1 calc R U . . .
C1S C 0.9021(6) 0.2425(3) 0.6909(3) 0.0477(15) Uani 1 1 d . . . . .
H1S H 0.8978 0.2959 0.6971 0.057 Uiso 1 1 calc R U . . .
Cl1S Cl 0.9088(2) 0.22351(12) 0.61734(7) 0.0754(6) Uani 1 1 d . . . . .
Cl2S Cl 0.7672(2) 0.20011(12) 0.71690(13) 0.0885(7) Uani 1 1 d . . . . .
Cl3S Cl 1.0425(2) 0.20674(15) 0.73484(9) 0.0866(7) 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'
P P 0.1023 0.0942 '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'
Au Au -2.0133 8.8022 '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
C1 Au1 P2 177.95(11) . . ?
C31 Au2 P1 179.33(13) . . ?
C6 Fe1 C4 117.79(17) . . ?
C6 Fe1 C10 41.35(16) . . ?
C4 Fe1 C10 106.72(18) . . ?
C6 Fe1 C3 151.64(17) . . ?
C4 Fe1 C3 40.86(19) . . ?
C10 Fe1 C3 117.14(17) . . ?
C6 Fe1 C7 41.38(16) . . ?
C4 Fe1 C7 152.71(18) . . ?
C10 Fe1 C7 69.41(17) . . ?
C3 Fe1 C7 165.41(18) . . ?
C6 Fe1 C5 108.40(16) . . ?
C4 Fe1 C5 40.98(17) . . ?
C10 Fe1 C5 128.22(17) . . ?
C3 Fe1 C5 68.27(18) . . ?
C7 Fe1 C5 119.15(17) . . ?
C6 Fe1 C2 166.17(16) . . ?
C4 Fe1 C2 68.41(18) . . ?
C10 Fe1 C2 151.59(17) . . ?
C3 Fe1 C2 40.71(17) . . ?
C7 Fe1 C2 127.87(17) . . ?
C5 Fe1 C2 67.42(17) . . ?
C6 Fe1 C9 68.65(17) . . ?
C4 Fe1 C9 126.99(19) . . ?
C10 Fe1 C9 40.54(17) . . ?
C3 Fe1 C9 107.32(18) . . ?
C7 Fe1 C9 68.48(18) . . ?
C5 Fe1 C9 165.81(18) . . ?
C2 Fe1 C9 118.71(17) . . ?
C6 Fe1 C8 68.46(17) . . ?
C4 Fe1 C8 165.02(19) . . ?
C10 Fe1 C8 68.25(18) . . ?
C3 Fe1 C8 127.57(18) . . ?
C7 Fe1 C8 40.46(17) . . ?
C5 Fe1 C8 152.96(18) . . ?
C2 Fe1 C8 108.85(18) . . ?
C9 Fe1 C8 40.24(18) . . ?
C6 Fe1 C1 128.06(16) . . ?
C4 Fe1 C1 69.09(16) . . ?
C10 Fe1 C1 166.39(17) . . ?
C3 Fe1 C1 68.77(16) . . ?
C7 Fe1 C1 108.01(16) . . ?
C5 Fe1 C1 40.42(16) . . ?
C2 Fe1 C1 40.30(15) . . ?
C9 Fe1 C1 152.14(17) . . ?
C8 Fe1 C1 119.04(17) . . ?
C36 Fe2 C37 41.28(16) . . ?
C36 Fe2 C40 41.13(16) . . ?
C37 Fe2 C40 68.91(16) . . ?
C36 Fe2 C34 118.80(18) . . ?
C37 Fe2 C34 152.37(19) . . ?
C40 Fe2 C34 109.21(17) . . ?
C36 Fe2 C35 108.23(17) . . ?
C37 Fe2 C35 117.93(17) . . ?
C40 Fe2 C35 129.45(17) . . ?
C34 Fe2 C35 40.70(17) . . ?
C36 Fe2 C32 165.38(17) . . ?
C37 Fe2 C32 126.92(17) . . ?
C40 Fe2 C32 152.10(17) . . ?
C34 Fe2 C32 67.99(18) . . ?
C35 Fe2 C32 67.68(17) . . ?
C36 Fe2 C33 152.65(17) . . ?
C37 Fe2 C33 165.22(18) . . ?
C40 Fe2 C33 119.07(17) . . ?
C34 Fe2 C33 40.38(19) . . ?
C35 Fe2 C33 67.95(18) . . ?
C32 Fe2 C33 40.47(17) . . ?
C36 Fe2 C38 68.65(17) . . ?
C37 Fe2 C38 40.54(17) . . ?
C40 Fe2 C38 68.09(17) . . ?
C34 Fe2 C38 166.34(19) . . ?
C35 Fe2 C38 151.20(18) . . ?
C32 Fe2 C38 107.72(18) . . ?
C33 Fe2 C38 128.12(19) . . ?
C36 Fe2 C39 68.63(17) . . ?
C37 Fe2 C39 68.26(17) . . ?
C40 Fe2 C39 40.44(17) . . ?
C34 Fe2 C39 129.23(18) . . ?
C35 Fe2 C39 167.54(17) . . ?
C32 Fe2 C39 118.40(18) . . ?
C33 Fe2 C39 108.92(18) . . ?
C38 Fe2 C39 40.19(17) . . ?
C36 Fe2 C31 127.38(16) . . ?
C37 Fe2 C31 106.48(16) . . ?
C40 Fe2 C31 166.74(17) . . ?
C34 Fe2 C31 68.74(16) . . ?
C35 Fe2 C31 40.64(16) . . ?
C32 Fe2 C31 40.46(16) . . ?
C33 Fe2 C31 68.47(16) . . ?
C38 Fe2 C31 117.07(17) . . ?
C39 Fe2 C31 150.81(17) . . ?
C6 P1 C17 105.38(19) . . ?
C6 P1 C11 104.96(19) . . ?
C17 P1 C11 104.32(19) . . ?
C6 P1 Au2 113.39(13) . . ?
C17 P1 Au2 115.11(14) . . ?
C11 P1 Au2 112.71(13) . . ?
C36 P2 C41 104.88(19) . . ?
C36 P2 C47 104.14(19) . . ?
C41 P2 C47 102.42(19) . . ?
C36 P2 Au1 112.78(14) . . ?
C41 P2 Au1 113.63(14) . . ?
C47 P2 Au1 117.59(14) . . ?
C2 C1 C5 105.1(3) . . ?
C2 C1 Au1 128.8(3) . . ?
C5 C1 Au1 125.8(3) . . ?
C2 C1 Fe1 68.0(2) . . ?
C5 C1 Fe1 67.8(2) . . ?
Au1 C1 Fe1 124.49(19) . . ?
C3 C2 C1 110.0(4) . . ?
C3 C2 Fe1 69.0(2) . . ?
C1 C2 Fe1 71.7(2) . . ?
C3 C2 H2 125.0 . . ?
C1 C2 H2 125.0 . . ?
Fe1 C2 H2 125.8 . . ?
C4 C3 C2 107.7(4) . . ?
C4 C3 Fe1 69.3(2) . . ?
C2 C3 Fe1 70.2(2) . . ?
C4 C3 H3 126.1 . . ?
C2 C3 H3 126.1 . . ?
Fe1 C3 H3 125.9 . . ?
C3 C4 C5 107.2(4) . . ?
C3 C4 Fe1 69.8(3) . . ?
C5 C4 Fe1 70.2(2) . . ?
C3 C4 H4 126.4 . . ?
C5 C4 H4 126.4 . . ?
Fe1 C4 H4 125.2 . . ?
C4 C5 C1 110.0(4) . . ?
C4 C5 Fe1 68.8(2) . . ?
C1 C5 Fe1 71.8(2) . . ?
C4 C5 H5 125.0 . . ?
C1 C5 H5 125.0 . . ?
Fe1 C5 H5 125.9 . . ?
C10 C6 C7 107.9(4) . . ?
C10 C6 P1 127.7(3) . . ?
C7 C6 P1 124.4(3) . . ?
C10 C6 Fe1 69.8(2) . . ?
C7 C6 Fe1 69.8(2) . . ?
P1 C6 Fe1 125.5(2) . . ?
C8 C7 C6 107.2(4) . . ?
C8 C7 Fe1 70.5(2) . . ?
C6 C7 Fe1 68.8(2) . . ?
C8 C7 H7 126.4 . . ?
C6 C7 H7 126.4 . . ?
Fe1 C7 H7 125.9 . . ?
C9 C8 C7 108.9(4) . . ?
C9 C8 Fe1 69.9(3) . . ?
C7 C8 Fe1 69.1(2) . . ?
C9 C8 H8 125.5 . . ?
C7 C8 H8 125.5 . . ?
Fe1 C8 H8 127.1 . . ?
C8 C9 C10 108.3(4) . . ?
C8 C9 Fe1 69.9(2) . . ?
C10 C9 Fe1 68.9(2) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe1 C9 H9 126.9 . . ?
C9 C10 C6 107.6(4) . . ?
C9 C10 Fe1 70.5(2) . . ?
C6 C10 Fe1 68.9(2) . . ?
C9 C10 H10 126.2 . . ?
C6 C10 H10 126.2 . . ?
Fe1 C10 H10 126.0 . . ?
C16 C11 C12 119.5(4) . . ?
C16 C11 P1 121.4(3) . . ?
C12 C11 P1 118.8(3) . . ?
C13 C12 C11 120.2(4) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 120.3(4) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C15 119.9(4) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 120.4(5) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 119.8(4) . . ?
C11 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C22 C17 C18 119.4(4) . . ?
C22 C17 P1 121.1(3) . . ?
C18 C17 P1 119.5(3) . . ?
C19 C18 C17 119.7(4) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 120.3(5) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 119.9(4) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.2(5) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C17 120.4(4) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
C32 C31 C35 106.1(4) . . ?
C32 C31 Au2 127.2(3) . . ?
C35 C31 Au2 126.5(3) . . ?
C32 C31 Fe2 69.0(2) . . ?
C35 C31 Fe2 68.8(2) . . ?
Au2 C31 Fe2 122.67(19) . . ?
C33 C32 C31 109.3(4) . . ?
C33 C32 Fe2 69.8(2) . . ?
C31 C32 Fe2 70.6(2) . . ?
C33 C32 H32 125.4 . . ?
C31 C32 H32 125.4 . . ?
Fe2 C32 H32 125.9 . . ?
C34 C33 C32 107.9(4) . . ?
C34 C33 Fe2 69.6(2) . . ?
C32 C33 Fe2 69.7(2) . . ?
C34 C33 H33 126.0 . . ?
C32 C33 H33 126.0 . . ?
Fe2 C33 H33 126.2 . . ?
C33 C34 C35 107.7(4) . . ?
C33 C34 Fe2 70.0(3) . . ?
C35 C34 Fe2 69.7(2) . . ?
C33 C34 H34 126.2 . . ?
C35 C34 H34 126.2 . . ?
Fe2 C34 H34 125.7 . . ?
C34 C35 C31 109.0(4) . . ?
C34 C35 Fe2 69.6(2) . . ?
C31 C35 Fe2 70.6(2) . . ?
C34 C35 H35 125.5 . . ?
C31 C35 H35 125.5 . . ?
Fe2 C35 H35 126.0 . . ?
C40 C36 C37 107.3(4) . . ?
C40 C36 P2 127.9(3) . . ?
C37 C36 P2 124.7(3) . . ?
C40 C36 Fe2 69.8(2) . . ?
C37 C36 Fe2 69.6(2) . . ?
P2 C36 Fe2 125.3(2) . . ?
C38 C37 C36 107.8(4) . . ?
C38 C37 Fe2 70.4(2) . . ?
C36 C37 Fe2 69.1(2) . . ?
C38 C37 H37 126.1 . . ?
C36 C37 H37 126.1 . . ?
Fe2 C37 H37 126.0 . . ?
C39 C38 C37 108.5(4) . . ?
C39 C38 Fe2 70.0(2) . . ?
C37 C38 Fe2 69.1(2) . . ?
C39 C38 H38 125.7 . . ?
C37 C38 H38 125.7 . . ?
Fe2 C38 H38 126.8 . . ?
C38 C39 C40 108.2(4) . . ?
C38 C39 Fe2 69.8(2) . . ?
C40 C39 Fe2 69.1(2) . . ?
C38 C39 H39 125.9 . . ?
C40 C39 H39 125.9 . . ?
Fe2 C39 H39 126.8 . . ?
C39 C40 C36 108.1(4) . . ?
C39 C40 Fe2 70.5(2) . . ?
C36 C40 Fe2 69.1(2) . . ?
C39 C40 H40 125.9 . . ?
C36 C40 H40 125.9 . . ?
Fe2 C40 H40 126.1 . . ?
C42 C41 C46 118.6(4) . . ?
C42 C41 P2 122.8(3) . . ?
C46 C41 P2 118.6(3) . . ?
C41 C42 C43 120.7(4) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C44 C43 C42 119.8(5) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C45 C44 C43 119.9(4) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C46 C45 C44 120.4(4) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C41 120.5(4) . . ?
C45 C46 H46 119.7 . . ?
C41 C46 H46 119.7 . . ?
C52 C47 C48 118.7(4) . . ?
C52 C47 P2 120.2(3) . . ?
C48 C47 P2 121.2(3) . . ?
C49 C48 C47 120.1(4) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C50 C49 C48 120.0(4) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C51 C50 C49 120.0(4) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C52 C51 C50 120.0(4) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C47 121.3(4) . . ?
C51 C52 H52 119.4 . . ?
C47 C52 H52 119.4 . . ?
Cl1S C1S Cl3S 108.8(3) . . ?
Cl1S C1S Cl2S 111.8(4) . . ?
Cl3S C1S Cl2S 104.9(4) . . ?
Cl1S C1S H1S 110.4 . . ?
Cl3S C1S H1S 110.4 . . ?
Cl2S C1S H1S 110.4 . . ?
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 2.033(4) . ?
Au1 P2 2.2897(10) . ?
Au2 C31 2.040(4) . ?
Au2 P1 2.2782(10) . ?
Fe1 C6 2.028(4) . ?
Fe1 C4 2.035(4) . ?
Fe1 C10 2.040(4) . ?
Fe1 C3 2.042(4) . ?
Fe1 C7 2.042(4) . ?
Fe1 C5 2.053(4) . ?
Fe1 C2 2.058(4) . ?
Fe1 C9 2.061(4) . ?
Fe1 C8 2.061(4) . ?
Fe1 C1 2.106(4) . ?
Fe2 C36 2.033(4) . ?
Fe2 C37 2.041(4) . ?
Fe2 C40 2.043(4) . ?
Fe2 C34 2.048(4) . ?
Fe2 C35 2.050(4) . ?
Fe2 C32 2.053(4) . ?
Fe2 C33 2.054(4) . ?
Fe2 C38 2.058(4) . ?
Fe2 C39 2.061(4) . ?
Fe2 C31 2.074(4) . ?
P1 C6 1.787(4) . ?
P1 C17 1.813(4) . ?
P1 C11 1.824(4) . ?
P2 C36 1.794(4) . ?
P2 C41 1.822(4) . ?
P2 C47 1.823(4) . ?
C1 C2 1.435(6) . ?
C1 C5 1.438(6) . ?
C2 C3 1.426(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.423(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.431(6) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.436(6) . ?
C6 C7 1.438(6) . ?
C7 C8 1.419(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.418(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.421(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.389(6) . ?
C11 C12 1.396(6) . ?
C12 C13 1.380(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.389(6) . ?
C17 C18 1.396(6) . ?
C18 C19 1.384(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.375(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(6) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C31 C32 1.427(6) . ?
C31 C35 1.432(6) . ?
C32 C33 1.420(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.416(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.425(6) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C40 1.432(6) . ?
C36 C37 1.436(6) . ?
C37 C38 1.420(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.415(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.419(6) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.386(6) . ?
C41 C46 1.400(6) . ?
C42 C43 1.390(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.383(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.380(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.376(6) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.391(6) . ?
C47 C48 1.398(6) . ?
C48 C49 1.397(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.386(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.385(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.378(6) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C1S Cl1S 1.685(6) . ?
C1S Cl3S 1.734(6) . ?
C1S Cl2S 1.744(7) . ?
C1S H1S 1.0000 . ?
