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#$Date: 2022-06-24 12:46:36 +0300 (Fri, 24 Jun 2022) $
#$Revision: 276249 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/55/8105518.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_8105518
loop_
_publ_author_name
'Yeo, Chien Ing'
'Tan, Yee Seng'
'Tiekink, Edward R.T.'
_publ_section_title
;
 Crystal structure of (μ2-1,1′-bis(diphenylphosphino)ferrocene-κ2
 P,P′)-bis[(Z)N-(3-fluorophenyl)-O-methylthiocarbamato-S]digold(I)
 chloroform solvate, C50H42Au2F2FeN2O2P2S2, CHCl3
;
_journal_issue                   6
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1551
_journal_page_last               1553
_journal_paper_doi               10.1515/ncrs-2020-0386
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C50 H42 Au2 F2 Fe N2 O2 P2 S2, C H Cl3'
_chemical_formula_sum            'C51 H43 Au2 Cl3 F2 Fe N2 O2 P2 S2'
_chemical_formula_weight         1436.06
_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-2018/3
_cell_angle_alpha                110.3090(10)
_cell_angle_beta                 103.1320(10)
_cell_angle_gamma                105.6010(10)
_cell_formula_units_Z            1
_cell_length_a                   8.32760(10)
_cell_length_b                   13.11160(10)
_cell_length_c                   13.55470(10)
_cell_measurement_reflns_used    97618
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.4640
_cell_measurement_theta_min      3.6990
_cell_volume                     1249.87(3)
_computing_cell_refinement       'CrysAlisPro [1]'
_computing_data_collection       'CrysAlisPro [1]'
_computing_data_reduction        'CrysAlisPro [1]'
_computing_molecular_graphics    'ORTEP-3 for Windows [4]'
_computing_publication_material  'SHELXL-2018/3 [3]'
_computing_structure_refinement  'SHELXL-2018/3 [3]'
_computing_structure_solution    'SHELXT 2014/5 [2]'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2558
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0089
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            123988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.269
_diffrn_reflns_theta_min         3.719
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    16.384
_exptl_absorpt_correction_T_max  0.771
_exptl_absorpt_correction_T_min  0.256
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'CrysAlisPro [1]'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_description       prism
_exptl_crystal_F_000             694
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         5168
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0154
_refine_ls_R_factor_gt           0.0153
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0195P)²+1.4990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0387
_refine_ls_wR_factor_ref         0.0387
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5144
_reflns_number_total             5168
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2020-0386_suppl.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        1249.86(2)
_cod_database_code               8105518
_shelx_shelxl_version_number     2018/3
_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   0.171
_shelx_estimated_absorpt_t_max   0.560
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
Au Au 0.45643(2) 0.34168(2) 0.77818(2) 0.01626(3) Uani 1 1 d . . . . .
Fe Fe 1.000000 0.500000 1.000000 0.01450(9) Uani 1 2 d S . P . .
S1 S 0.31541(8) 0.37156(5) 0.62939(4) 0.02324(11) Uani 1 1 d . . . . .
P1 P 0.57851(7) 0.30475(4) 0.92180(4) 0.01350(9) Uani 1 1 d . . . . .
O1 O 0.5854(2) 0.33053(16) 0.58040(14) 0.0294(4) Uani 1 1 d . . . . .
N1 N 0.3507(3) 0.28430(19) 0.42603(17) 0.0278(4) Uani 1 1 d . . . . .
C1 C 0.4183(3) 0.3229(2) 0.53228(19) 0.0233(4) Uani 1 1 d . . . . .
F1 F -0.2568(3) 0.0653(2) 0.2115(3) 0.0487(10) Uani 0.592(5) 1 d . . P A 1
C2 C 0.1761(3) 0.2779(2) 0.37891(19) 0.0272(5) Uani 0.592(5) 1 d . . P A 1
C3 C 0.1425(4) 0.3784(3) 0.3867(2) 0.0348(6) Uani 0.592(5) 1 d . . P A 1
H3 H 0.236784 0.453628 0.425506 0.042 Uiso 0.592(5) 1 calc R U P A 1
C4 C -0.0305(4) 0.3671(3) 0.3372(2) 0.0420(7) Uani 0.592(5) 1 d . . P A 1
H4 H -0.053256 0.436184 0.344892 0.050 Uiso 0.592(5) 1 calc R U P A 1
C5 C -0.1700(4) 0.2598(3) 0.2775(2) 0.0397(7) Uani 0.592(5) 1 d . . P A 1
H5 H -0.287719 0.253455 0.243817 0.048 Uiso 0.592(5) 1 calc R U P A 1
C6 C -0.1319(4) 0.1622(3) 0.2688(2) 0.0388(6) Uani 0.592(5) 1 d . . P A 1
C7 C 0.0372(3) 0.1682(2) 0.3175(2) 0.0303(5) Uani 0.592(5) 1 d . . P A 1
H7 H 0.058289 0.098518 0.309305 0.036 Uiso 0.592(5) 1 calc R U P A 1
F1' F -0.0843(5) 0.4492(3) 0.3442(3) 0.0363(12) Uani 0.408(5) 1 d . . P A 2
C2' C 0.1761(3) 0.2779(2) 0.37891(19) 0.0272(5) Uani 0.408(5) 1 d . . P A 2
C3' C 0.1425(4) 0.3784(3) 0.3867(2) 0.0348(6) Uani 0.408(5) 1 d . . P A 2
H3' H 0.236784 0.453628 0.425506 0.042 Uiso 0.408(5) 1 calc R U P A 2
C4' C -0.0305(4) 0.3671(3) 0.3372(2) 0.0420(7) Uani 0.408(5) 1 d . . P A 2
C5' C -0.1700(4) 0.2598(3) 0.2775(2) 0.0397(7) Uani 0.408(5) 1 d . . P A 2
H5' H -0.287719 0.253455 0.243817 0.048 Uiso 0.408(5) 1 calc R U P A 2
C6' C -0.1319(4) 0.1622(3) 0.2688(2) 0.0388(6) Uani 0.408(5) 1 d . . P A 2
H6' H -0.226204 0.087084 0.227218 0.047 Uiso 0.408(5) 1 calc R U P A 2
C7' C 0.0372(3) 0.1682(2) 0.3175(2) 0.0303(5) Uani 0.408(5) 1 d . . P A 2
H7' H 0.058289 0.098518 0.309305 0.036 Uiso 0.408(5) 1 calc R U P A 2
C8 C 0.6778(4) 0.2941(3) 0.5045(2) 0.0387(6) Uani 1 1 d . . . . .
H8A H 0.614528 0.210000 0.454137 0.058 Uiso 1 1 calc R U . . .
H8B H 0.799639 0.308510 0.548048 0.058 Uiso 1 1 calc R U . . .
H8C H 0.681881 0.339014 0.459848 0.058 Uiso 1 1 calc R U . . .
C11 C 0.7782(3) 0.42193(17) 1.02663(17) 0.0153(4) Uani 1 1 d . . . . .
C12 C 0.9308(3) 0.4161(2) 1.09540(18) 0.0196(4) Uani 1 1 d . . . . .
H12 H 0.946794 0.346465 1.093458 0.024 Uiso 1 1 calc R U . . .
C13 C 1.0537(3) 0.5332(2) 1.16701(18) 0.0256(5) Uani 1 1 d . . . . .
H13 H 1.166715 0.555670 1.221521 0.031 Uiso 1 1 calc R U . . .
C14 C 0.9786(3) 0.6112(2) 1.14312(19) 0.0263(5) Uani 1 1 d . . . . .
H14 H 1.033045 0.694599 1.179118 0.032 Uiso 1 1 calc R U . . .
C15 C 0.8096(3) 0.54384(18) 1.05696(18) 0.0201(4) Uani 1 1 d . . . . .
H15 H 0.730718 0.573791 1.024820 0.024 Uiso 1 1 calc R U . . .
C21 C 0.4276(3) 0.27759(17) 0.99589(17) 0.0159(4) Uani 1 1 d . . . . .
C22 C 0.2548(3) 0.19333(19) 0.93185(19) 0.0201(4) Uani 1 1 d . . . . .
H22 H 0.220999 0.151187 0.852737 0.024 Uiso 1 1 calc R U . . .
C23 C 0.1329(3) 0.1714(2) 0.9838(2) 0.0235(4) Uani 1 1 d . . . . .
H23 H 0.015681 0.113932 0.940316 0.028 Uiso 1 1 calc R U . . .
C24 C 0.1816(3) 0.2331(2) 1.0993(2) 0.0235(4) Uani 1 1 d . . . . .
H24 H 0.097664 0.217616 1.134673 0.028 Uiso 1 1 calc R U . . .
C25 C 0.3520(3) 0.3173(2) 1.16331(19) 0.0225(4) Uani 1 1 d . . . . .
H25 H 0.384615 0.359716 1.242283 0.027 Uiso 1 1 calc R U . . .
C26 C 0.4757(3) 0.33958(18) 1.11171(18) 0.0183(4) Uani 1 1 d . . . . .
H26 H 0.592789 0.397064 1.155553 0.022 Uiso 1 1 calc R U . . .
C31 C 0.6231(3) 0.17129(17) 0.87648(17) 0.0166(4) Uani 1 1 d . . . . .
C32 C 0.6276(3) 0.12053(19) 0.76878(19) 0.0220(4) Uani 1 1 d . . . . .
H32 H 0.617237 0.159307 0.721449 0.026 Uiso 1 1 calc R U . . .
C33 C 0.6473(3) 0.0129(2) 0.7303(2) 0.0263(5) Uani 1 1 d . . . . .
H33 H 0.651058 -0.021340 0.656980 0.032 Uiso 1 1 calc R U . . .
C34 C 0.6613(3) -0.04423(19) 0.7986(2) 0.0251(5) Uani 1 1 d . . . . .
H34 H 0.672344 -0.118317 0.771493 0.030 Uiso 1 1 calc R U . . .
C35 C 0.6594(3) 0.00602(19) 0.9064(2) 0.0229(4) Uani 1 1 d . . . . .
H35 H 0.670834 -0.033015 0.953438 0.028 Uiso 1 1 calc R U . . .
C36 C 0.6408(3) 0.11374(18) 0.94581(19) 0.0191(4) Uani 1 1 d . . . . .
H36 H 0.640025 0.148349 1.019900 0.023 Uiso 1 1 calc R U . . .
C41 C 0.0333(7) 0.0640(5) 0.5186(4) 0.0343(12) Uani 0.5 1 d . . P B -3
H41 H 0.069902 0.128863 0.495681 0.041 Uiso 0.5 1 calc R U P B -3
Cl1 Cl -0.0393(2) 0.11231(13) 0.63193(12) 0.0438(3) Uani 0.5 1 d . . P B -3
Cl2 Cl 0.2189(2) 0.02762(16) 0.56068(19) 0.0580(4) Uani 0.5 1 d . . P B -3
Cl3 Cl -0.1383(3) -0.05837(18) 0.40422(15) 0.0766(7) Uani 0.5 1 d . . P B -3
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
Au Au -4.4197 7.2980 '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
P1 Au S1 176.615(19) . .
C11 Fe C11 180.0 2_767 .
C11 Fe C15 138.75(8) 2_767 .
C11 Fe C15 41.25(8) . .
C11 Fe C15 41.25(8) 2_767 2_767
C11 Fe C15 138.75(8) . 2_767
C15 Fe C15 180.0 . 2_767
C11 Fe C12 41.09(8) 2_767 2_767
C11 Fe C12 138.91(8) . 2_767
C15 Fe C12 111.04(9) . 2_767
C15 Fe C12 68.96(9) 2_767 2_767
C11 Fe C12 138.91(8) 2_767 .
C11 Fe C12 41.09(8) . .
C15 Fe C12 68.96(9) . .
C15 Fe C12 111.04(9) 2_767 .
C12 Fe C12 180.00(6) 2_767 .
C11 Fe C14 111.66(8) 2_767 .
C11 Fe C14 68.34(8) . .
C15 Fe C14 40.22(9) . .
C15 Fe C14 139.78(9) 2_767 .
C12 Fe C14 111.87(9) 2_767 .
C12 Fe C14 68.13(9) . .
C11 Fe C14 68.34(8) 2_767 2_767
C11 Fe C14 111.66(8) . 2_767
C15 Fe C14 139.78(9) . 2_767
C15 Fe C14 40.22(9) 2_767 2_767
C12 Fe C14 68.13(9) 2_767 2_767
C12 Fe C14 111.87(9) . 2_767
C14 Fe C14 180.0 . 2_767
C11 Fe C13 111.63(8) 2_767 .
C11 Fe C13 68.37(8) . .
C15 Fe C13 68.10(9) . .
C15 Fe C13 111.90(9) 2_767 .
C12 Fe C13 139.62(9) 2_767 .
C12 Fe C13 40.38(9) . .
C14 Fe C13 40.30(10) . .
C14 Fe C13 139.70(10) 2_767 .
C11 Fe C13 68.37(8) 2_767 2_767
C11 Fe C13 111.63(8) . 2_767
C15 Fe C13 111.90(9) . 2_767
C15 Fe C13 68.10(9) 2_767 2_767
C12 Fe C13 40.38(9) 2_767 2_767
C12 Fe C13 139.62(9) . 2_767
C14 Fe C13 139.70(10) . 2_767
C14 Fe C13 40.30(10) 2_767 2_767
C13 Fe C13 180.0 . 2_767
C1 S1 Au 102.54(8) . .
C11 P1 C31 108.24(9) . .
C11 P1 C21 105.50(9) . .
C31 P1 C21 103.05(9) . .
C11 P1 Au 114.18(7) . .
C31 P1 Au 113.26(7) . .
C21 P1 Au 111.76(7) . .
C1 O1 C8 116.15(19) . .
C1 N1 C2' 118.4(2) . .
C1 N1 C2 118.4(2) . .
N1 C1 O1 120.1(2) . .
N1 C1 S1 126.07(19) . .
O1 C1 S1 113.85(16) . .
C3 C2 C7 119.3(2) . .
C3 C2 N1 121.4(2) . .
C7 C2 N1 119.1(2) . .
C4 C3 C2 119.2(3) . .
C4 C3 H3 120.4 . .
C2 C3 H3 120.4 . .
C5 C4 C3 122.4(3) . .
C5 C4 H4 118.8 . .
C3 C4 H4 118.8 . .
C6 C5 C4 117.1(3) . .
C6 C5 H5 121.5 . .
C4 C5 H5 121.5 . .
F1 C6 C5 116.9(3) . .
F1 C6 C7 120.0(3) . .
C5 C6 C7 123.1(3) . .
C6 C7 C2 118.9(3) . .
C6 C7 H7 120.5 . .
C2 C7 H7 120.5 . .
C3' C2' C7' 119.3(2) . .
C3' C2' N1 121.4(2) . .
C7' C2' N1 119.1(2) . .
C4' C3' C2' 119.2(3) . .
C4' C3' H3' 120.4 . .
C2' C3' H3' 120.4 . .
F1' C4' C5' 110.8(3) . .
F1' C4' C3' 126.7(4) . .
C5' C4' C3' 122.4(3) . .
C6' C5' C4' 117.1(3) . .
C6' C5' H5' 121.5 . .
C4' C5' H5' 121.5 . .
C5' C6' C7' 123.1(3) . .
C5' C6' H6' 118.5 . .
C7' C6' H6' 118.5 . .
C6' C7' C2' 118.9(3) . .
C6' C7' H7' 120.5 . .
C2' C7' H7' 120.5 . .
O1 C8 H8A 109.5 . .
O1 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
O1 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C12 C11 C15 107.78(18) . .
C12 C11 P1 128.98(16) . .
C15 C11 P1 123.24(16) . .
C12 C11 Fe 70.08(12) . .
C15 C11 Fe 69.82(12) . .
P1 C11 Fe 126.13(11) . .
C13 C12 C11 107.63(19) . .
C13 C12 Fe 70.41(12) . .
C11 C12 Fe 68.83(11) . .
C13 C12 H12 126.2 . .
C11 C12 H12 126.2 . .
Fe C12 H12 126.1 . .
C12 C13 C14 108.3(2) . .
C12 C13 Fe 69.21(12) . .
C14 C13 Fe 69.75(13) . .
C12 C13 H13 125.9 . .
C14 C13 H13 125.9 . .
Fe C13 H13 126.8 . .
C15 C14 C13 108.6(2) . .
C15 C14 Fe 69.21(12) . .
C13 C14 Fe 69.95(13) . .
C15 C14 H14 125.7 . .
C13 C14 H14 125.7 . .
Fe C14 H14 126.7 . .
C14 C15 C11 107.7(2) . .
C14 C15 Fe 70.57(13) . .
C11 C15 Fe 68.93(11) . .
C14 C15 H15 126.1 . .
C11 C15 H15 126.1 . .
Fe C15 H15 125.9 . .
C26 C21 C22 119.68(19) . .
C26 C21 P1 122.66(16) . .
C22 C21 P1 117.63(16) . .
C23 C22 C21 120.0(2) . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C22 C23 C24 120.1(2) . .
C22 C23 H23 119.9 . .
C24 C23 H23 119.9 . .
C25 C24 C23 120.3(2) . .
C25 C24 H24 119.9 . .
C23 C24 H24 119.9 . .
C24 C25 C26 119.9(2) . .
C24 C25 H25 120.0 . .
C26 C25 H25 120.0 . .
C21 C26 C25 120.0(2) . .
C21 C26 H26 120.0 . .
C25 C26 H26 120.0 . .
C32 C31 C36 119.29(19) . .
C32 C31 P1 119.93(16) . .
C36 C31 P1 120.62(16) . .
C31 C32 C33 120.1(2) . .
C31 C32 H32 120.0 . .
C33 C32 H32 120.0 . .
C34 C33 C32 120.2(2) . .
C34 C33 H33 119.9 . .
C32 C33 H33 119.9 . .
C33 C34 C35 120.3(2) . .
C33 C34 H34 119.8 . .
C35 C34 H34 119.8 . .
C34 C35 C36 120.0(2) . .
C34 C35 H35 120.0 . .
C36 C35 H35 120.0 . .
C35 C36 C31 120.2(2) . .
C35 C36 H36 119.9 . .
C31 C36 H36 119.9 . .
Cl3 C41 Cl1 110.4(3) . .
Cl3 C41 Cl2 109.9(3) . .
Cl1 C41 Cl2 109.5(3) . .
Cl3 C41 H41 109.0 . .
Cl1 C41 H41 109.0 . .
Cl2 C41 H41 109.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au P1 2.2533(5) .
Au S1 2.3065(5) .
Fe C11 2.033(2) 2_767
Fe C11 2.033(2) .
Fe C15 2.045(2) .
Fe C15 2.045(2) 2_767
Fe C12 2.049(2) 2_767
Fe C12 2.049(2) .
Fe C14 2.062(2) .
Fe C14 2.062(2) 2_767
Fe C13 2.065(2) .
Fe C13 2.065(2) 2_767
S1 C1 1.760(2) .
P1 C11 1.784(2) .
P1 C31 1.812(2) .
P1 C21 1.816(2) .
O1 C1 1.357(3) .
O1 C8 1.448(3) .
N1 C1 1.273(3) .
N1 C2' 1.416(3) .
N1 C2 1.416(3) .
F1 C6 1.240(4) .
C2 C3 1.393(4) .
C2 C7 1.391(4) .
C3 C4 1.387(4) .
C3 H3 0.9500 .
C4 C5 1.374(5) .
C4 H4 0.9500 .
C5 C6 1.371(4) .
C5 H5 0.9500 .
C6 C7 1.381(4) .
C7 H7 0.9500 .
F1' C4' 1.255(5) .
C2' C3' 1.393(4) .
C2' C7' 1.391(4) .
C3' C4' 1.387(4) .
C3' H3' 0.9500 .
C4' C5' 1.374(5) .
C5' C6' 1.371(4) .
C5' H5' 0.9500 .
C6' C7' 1.381(4) .
C6' H6' 0.9500 .
C7' H7' 0.9500 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C11 C12 1.433(3) .
C11 C15 1.436(3) .
C12 C13 1.420(3) .
C12 H12 0.9500 .
C13 C14 1.422(4) .
C13 H13 0.9500 .
C14 C15 1.412(3) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C21 C26 1.393(3) .
C21 C22 1.399(3) .
C22 C23 1.385(3) .
C22 H22 0.9500 .
C23 C24 1.388(3) .
C23 H23 0.9500 .
C24 C25 1.385(3) .
C24 H24 0.9500 .
C25 C26 1.394(3) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C31 C32 1.393(3) .
C31 C36 1.401(3) .
C32 C33 1.394(3) .
C32 H32 0.9500 .
C33 C34 1.382(4) .
C33 H33 0.9500 .
C34 C35 1.384(3) .
C34 H34 0.9500 .
C35 C36 1.391(3) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C41 Cl3 1.747(5) .
C41 Cl1 1.755(6) .
C41 Cl2 1.768(6) .
C41 H41 1.0000 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C2' N1 C1 O1 -179.9(2) . . . .
C2 N1 C1 O1 -179.9(2) . . . .
C2' N1 C1 S1 -0.6(3) . . . .
C2 N1 C1 S1 -0.6(3) . . . .
C8 O1 C1 N1 0.7(3) . . . .
C8 O1 C1 S1 -178.67(18) . . . .
Au S1 C1 N1 154.5(2) . . . .
Au S1 C1 O1 -26.15(18) . . . .
C1 N1 C2 C3 75.1(3) . . . .
C1 N1 C2 C7 -108.9(3) . . . .
C7 C2 C3 C4 2.8(4) . . . .
N1 C2 C3 C4 178.7(2) . . . .
C2 C3 C4 C5 -2.0(4) . . . .
C3 C4 C5 C6 0.3(4) . . . .
C4 C5 C6 F1 -177.5(3) . . . .
C4 C5 C6 C7 0.6(4) . . . .
F1 C6 C7 C2 178.3(3) . . . .
C5 C6 C7 C2 0.2(4) . . . .
C3 C2 C7 C6 -2.0(4) . . . .
N1 C2 C7 C6 -178.0(2) . . . .
C1 N1 C2' C3' 75.1(3) . . . .
C1 N1 C2' C7' -108.9(3) . . . .
C7' C2' C3' C4' 2.8(4) . . . .
N1 C2' C3' C4' 178.7(2) . . . .
C2' C3' C4' F1' 174.1(3) . . . .
C2' C3' C4' C5' -2.0(4) . . . .
F1' C4' C5' C6' -176.4(3) . . . .
C3' C4' C5' C6' 0.3(4) . . . .
C4' C5' C6' C7' 0.6(4) . . . .
C5' C6' C7' C2' 0.2(4) . . . .
C3' C2' C7' C6' -2.0(4) . . . .
N1 C2' C7' C6' -178.0(2) . . . .
C31 P1 C11 C12 -20.3(2) . . . .
C21 P1 C11 C12 89.5(2) . . . .
Au P1 C11 C12 -147.42(17) . . . .
C31 P1 C11 C15 160.63(17) . . . .
C21 P1 C11 C15 -89.61(18) . . . .
Au P1 C11 C15 33.49(19) . . . .
C31 P1 C11 Fe 72.48(15) . . . .
C21 P1 C11 Fe -177.76(12) . . . .
Au P1 C11 Fe -54.66(14) . . . .
C15 C11 C12 C13 0.1(2) . . . .
P1 C11 C12 C13 -179.12(16) . . . .
Fe C11 C12 C13 59.98(15) . . . .
C15 C11 C12 Fe -59.90(14) . . . .
P1 C11 C12 Fe 120.90(17) . . . .
C11 C12 C13 C14 0.0(2) . . . .
Fe C12 C13 C14 58.98(15) . . . .
C11 C12 C13 Fe -58.98(14) . . . .
C12 C13 C14 C15 -0.1(3) . . . .
Fe C13 C14 C15 58.57(15) . . . .
C12 C13 C14 Fe -58.65(15) . . . .
C13 C14 C15 C11 0.1(2) . . . .
Fe C14 C15 C11 59.15(14) . . . .
C13 C14 C15 Fe -59.03(15) . . . .
C12 C11 C15 C14 -0.1(2) . . . .
P1 C11 C15 C14 179.13(15) . . . .
Fe C11 C15 C14 -60.19(15) . . . .
C12 C11 C15 Fe 60.06(14) . . . .
P1 C11 C15 Fe -120.68(15) . . . .
C11 P1 C21 C26 -1.5(2) . . . .
C31 P1 C21 C26 111.92(18) . . . .
Au P1 C21 C26 -126.14(16) . . . .
C11 P1 C21 C22 176.33(16) . . . .
C31 P1 C21 C22 -70.24(18) . . . .
Au P1 C21 C22 51.70(17) . . . .
C26 C21 C22 C23 -0.4(3) . . . .
P1 C21 C22 C23 -178.34(17) . . . .
C21 C22 C23 C24 0.2(3) . . . .
C22 C23 C24 C25 0.2(3) . . . .
C23 C24 C25 C26 -0.4(3) . . . .
C22 C21 C26 C25 0.2(3) . . . .
P1 C21 C26 C25 177.99(16) . . . .
C24 C25 C26 C21 0.2(3) . . . .
C11 P1 C31 C32 -110.58(18) . . . .
C21 P1 C31 C32 138.00(18) . . . .
Au P1 C31 C32 17.09(19) . . . .
C11 P1 C31 C36 73.97(19) . . . .
C21 P1 C31 C36 -37.44(19) . . . .
Au P1 C31 C36 -158.36(15) . . . .
C36 C31 C32 C33 0.8(3) . . . .
P1 C31 C32 C33 -174.73(17) . . . .
C31 C32 C33 C34 0.4(4) . . . .
C32 C33 C34 C35 -1.2(4) . . . .
C33 C34 C35 C36 0.9(3) . . . .
C34 C35 C36 C31 0.3(3) . . . .
C32 C31 C36 C35 -1.1(3) . . . .
P1 C31 C36 C35 174.36(17) . . . .
