#------------------------------------------------------------------------------
#$Date: 2025-08-19 16:18:28 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301805 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/62/2226255.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2226255
loop_
_publ_author_name
'Ho, Soo Yei'
'Tiekink, Edward R. T.'
_publ_section_title
;
 [μ-1,1'-Bis(diphenylphosphino)ferrocene]bis{[(Z)-O-ethyl
 N-phenylthiocarbamato-κS]gold(I)} dichloromethane
 solvate
;
_journal_coeditor_code           PK2245
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m608
_journal_page_last               m609
_journal_paper_doi               10.1107/S160053681001562X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Au2 Fe (C9 H10 N O S)2 (C17 H14 P)2], C H2 Cl2'
_chemical_formula_moiety         'C52 H48 Au2 Fe N2 O2 P2 S2, C H2 Cl2'
_chemical_formula_sum            'C53 H50 Au2 Cl2 Fe N2 O2 P2 S2'
_chemical_formula_weight         1393.69
_chemical_name_systematic
;
[μ-1,1'-Bis(diphenylphosphino)ferrocene]bis{[(Z)-O-ethyl
N-phenylthiocarbamato-κS]gold(I)} dichloromethane solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.045(8)
_cell_angle_beta                 103.177(8)
_cell_angle_gamma                106.853(8)
_cell_formula_units_Z            1
_cell_length_a                   8.442(3)
_cell_length_b                   12.957(5)
_cell_length_c                   13.440(5)
_cell_measurement_reflns_used    4599
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      2.6
_cell_volume                     1253.5(8)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
'PATTY in DIRDIF92 (Beurskens et al.,  1992)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_av_sigmaI/netI    0.053
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8618
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.6
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.420
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             678
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.84
_refine_diff_density_min         -1.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5688
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.048
_refine_ls_R_factor_gt           0.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0684P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.100
_refine_ls_wR_factor_ref         0.106
_reflns_number_gt                5025
_reflns_number_total             5688
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            pk2245.cif
_cod_data_source_block           I
_cod_original_cell_volume        1253.5(9)
_cod_database_code               2226255
_cod_database_fobs_code          2226255
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au 0.54576(2) 0.149128(17) 0.224945(16) 0.02842(9) Uani d . 1 . .
Fe Fe 0.0000 0.0000 0.0000 0.0234(2) Uani d S 1 . .
S S1 0.6884(2) 0.11576(15) 0.37230(12) 0.0387(3) Uani d . 1 . .
P P1 0.42701(17) 0.19357(11) 0.08358(11) 0.0240(3) Uani d . 1 . .
O O1 0.4392(5) 0.1685(4) 0.4324(3) 0.0397(10) Uani d . 1 . .
N N1 0.6859(6) 0.2200(5) 0.5809(4) 0.0368(11) Uani d . 1 . .
C C1 0.6054(8) 0.1739(5) 0.4754(5) 0.0317(11) Uani d . 1 . .
C C2 0.8589(8) 0.2308(5) 0.6274(5) 0.0344(12) Uani d . 1 . .
C C3 0.8983(9) 0.1323(6) 0.6232(6) 0.0422(14) Uani d . 1 . .
H H3 0.8092 0.0561 0.5840 0.051 Uiso calc R 1 . .
C C4 1.0693(9) 0.1475(6) 0.6769(6) 0.0439(14) Uani d . 1 . .
H H4 1.0952 0.0810 0.6739 0.053 Uiso calc R 1 . .
C C5 1.2007(9) 0.2566(6) 0.7341(5) 0.0434(15) Uani d . 1 . .
H H5 1.3163 0.2649 0.7690 0.052 Uiso calc R 1 . .
C C6 1.1636(8) 0.3563(6) 0.7409(6) 0.0440(15) Uani d . 1 . .
H H6 1.2529 0.4323 0.7808 0.053 Uiso calc R 1 . .
C C7 0.9909(8) 0.3404(6) 0.6873(5) 0.0394(13) Uani d . 1 . .
H H7 0.9642 0.4070 0.6924 0.047 Uiso calc R 1 . .
C C8 0.3614(8) 0.2141(7) 0.5128(6) 0.0466(16) Uani d . 1 . .
H H8A 0.4412 0.2944 0.5658 0.056 Uiso calc R 1 . .
H H8B 0.3408 0.1646 0.5546 0.056 Uiso calc R 1 . .
C C9 0.1920(10) 0.2139(8) 0.4508(6) 0.0551(19) Uani d . 1 . .
H H9A 0.1370 0.2436 0.5031 0.083 Uiso calc R 1 . .
H H9B 0.1142 0.1342 0.3983 0.083 Uiso calc R 1 . .
H H9C 0.2139 0.2640 0.4106 0.083 Uiso calc R 1 . .
C C10 0.2261(7) 0.0814(4) -0.0219(4) 0.0255(10) Uani d . 1 . .
C C11 0.1892(7) -0.0416(5) -0.0552(5) 0.0312(11) Uani d . 1 . .
H H11 0.2615 -0.0753 -0.0247 0.037 Uiso calc R 1 . .
C C12 0.0209(8) -0.1038(5) -0.1443(5) 0.0377(14) Uani d . 1 . .
H H12 -0.0363 -0.1860 -0.1833 0.045 Uiso calc R 1 . .
C C13 -0.0434(8) -0.0202(5) -0.1629(5) 0.0372(13) Uani d . 1 . .
H H13 -0.1520 -0.0377 -0.2161 0.045 Uiso calc R 1 . .
C C14 0.0802(7) 0.0937(5) -0.0894(5) 0.0304(11) Uani d . 1 . .
H H14 0.0693 0.1650 -0.0853 0.036 Uiso calc R 1 . .
C C15 0.5783(7) 0.2270(4) 0.0097(5) 0.0268(10) Uani d . 1 . .
C C16 0.5327(8) 0.1678(5) -0.1046(5) 0.0320(11) Uani d . 1 . .
H H16 0.4185 0.1101 -0.1479 0.038 Uiso calc R 1 . .
C C17 0.6581(9) 0.1949(6) -0.1545(5) 0.0395(13) Uani d . 1 . .
H H17 0.6282 0.1551 -0.2319 0.047 Uiso calc R 1 . .
C C18 0.8269(8) 0.2804(6) -0.0905(6) 0.0426(15) Uani d . 1 . .
H H18 0.9102 0.2990 -0.1247 0.051 Uiso calc R 1 . .
C C19 0.8716(8) 0.3371(6) 0.0215(6) 0.0425(14) Uani d . 1 . .
H H19 0.9861 0.3945 0.0643 0.051 Uiso calc R 1 . .
C C20 0.7489(7) 0.3110(5) 0.0738(5) 0.0335(12) Uani d . 1 . .
H H20 0.7812 0.3498 0.1515 0.040 Uiso calc R 1 . .
C C21 0.3847(7) 0.3269(5) 0.1315(5) 0.0294(11) Uani d . 1 . .
C C22 0.3700(7) 0.3903(5) 0.0660(5) 0.0321(11) Uani d . 1 . .
H H22 0.3774 0.3630 -0.0056 0.038 Uiso calc R 1 . .
C C23 0.3444(8) 0.4938(5) 0.1063(6) 0.0372(13) Uani d . 1 . .
H H23 0.3335 0.5363 0.0615 0.045 Uiso calc R 1 . .
C C24 0.3348(8) 0.5355(5) 0.2118(6) 0.0379(13) Uani d . 1 . .
H H24 0.3199 0.6068 0.2393 0.046 Uiso calc R 1 . .
C C25 0.3471(9) 0.4717(6) 0.2762(6) 0.0454(15) Uani d . 1 . .
H H25 0.3379 0.4988 0.3473 0.055 Uiso calc R 1 . .
C C26 0.3728(8) 0.3689(5) 0.2371(5) 0.0353(12) Uani d . 1 . .
H H26 0.3824 0.3265 0.2821 0.042 Uiso calc R 1 . .
Cl Cl1 0.1902(6) 0.5357(4) 0.5501(4) 0.1365(14) Uani d DU 1 A -1
C C27 0.0112(19) 0.5715(19) 0.548(2) 0.085(6) Uani d PDU 0.50 A -1
H H27A 0.0327 0.6434 0.5342 0.103 Uiso calc PR 0.50 A -1
H H27B 0.0018 0.5900 0.6223 0.103 Uiso calc PR 0.50 A -1
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'
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'
S S 0.1246 0.1234 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P1 Au S1 . . 175.35(5) ?
C10 Fe C10 . 2 180.0(3) ?
C10 Fe C14 . 2 138.7(2) ?
C10 Fe C14 2 2 41.3(2) ?
C10 Fe C14 . . 41.3(2) ?
C10 Fe C14 2 . 138.7(2) ?
C14 Fe C14 2 . 180.0(3) ?
C10 Fe C11 . 2 139.0(2) ?
C10 Fe C11 2 2 41.0(2) ?
C14 Fe C11 2 2 69.0(2) ?
C14 Fe C11 . 2 111.0(2) ?
C10 Fe C11 . . 41.0(2) ?
C10 Fe C11 2 . 139.0(2) ?
C14 Fe C11 2 . 111.0(2) ?
C14 Fe C11 . . 69.0(2) ?
C11 Fe C11 2 . 180.0(3) ?
C10 Fe C13 . 2 111.7(2) ?
C10 Fe C13 2 2 68.3(2) ?
C14 Fe C13 2 2 40.1(2) ?
C14 Fe C13 . 2 139.9(2) ?
C11 Fe C13 2 2 68.3(2) ?
C11 Fe C13 . 2 111.7(2) ?
C10 Fe C13 . . 68.3(2) ?
C10 Fe C13 2 . 111.7(2) ?
C14 Fe C13 2 . 139.9(2) ?
C14 Fe C13 . . 40.1(2) ?
C11 Fe C13 2 . 111.7(2) ?
C11 Fe C13 . . 68.3(2) ?
C13 Fe C13 2 . 180.0(3) ?
C10 Fe C12 . . 68.4(2) ?
C10 Fe C12 2 . 111.6(2) ?
C14 Fe C12 2 . 112.2(2) ?
C14 Fe C12 . . 67.8(2) ?
C11 Fe C12 2 . 139.1(2) ?
C11 Fe C12 . . 40.9(2) ?
C13 Fe C12 2 . 140.1(3) ?
C13 Fe C12 . . 39.9(3) ?
C10 Fe C12 . 2 111.6(2) ?
C10 Fe C12 2 2 68.4(2) ?
C14 Fe C12 2 2 67.8(2) ?
C14 Fe C12 . 2 112.2(2) ?
C11 Fe C12 2 2 40.9(2) ?
C11 Fe C12 . 2 139.1(2) ?
C13 Fe C12 2 2 39.9(3) ?
C13 Fe C12 . 2 140.1(3) ?
C12 Fe C12 . 2 180.0(4) ?
C1 S1 Au . . 102.6(2) ?
C10 P1 C21 . . 106.8(2) ?
C10 P1 C15 . . 105.4(2) ?
C21 P1 C15 . . 103.4(2) ?
C10 P1 Au . . 115.79(18) ?
C21 P1 Au . . 112.8(2) ?
C15 P1 Au . . 111.77(18) ?
C1 O1 C8 . . 116.2(5) ?
C1 N1 C2 . . 121.6(5) ?
N1 C1 O1 . . 120.3(5) ?
N1 C1 S1 . . 126.6(5) ?
O1 C1 S1 . . 113.1(4) ?
C7 C2 N1 . . 119.6(6) ?
C7 C2 C3 . . 118.6(6) ?
N1 C2 C3 . . 121.5(6) ?
C4 C3 C2 . . 119.6(6) ?
C4 C3 H3 . . 120.2 ?
C2 C3 H3 . . 120.2 ?
C5 C4 C3 . . 121.4(6) ?
C5 C4 H4 . . 119.3 ?
C3 C4 H4 . . 119.3 ?
C4 C5 C6 . . 119.9(6) ?
C4 C5 H5 . . 120.1 ?
C6 C5 H5 . . 120.1 ?
C7 C6 C5 . . 118.4(6) ?
C7 C6 H6 . . 120.8 ?
C5 C6 H6 . . 120.8 ?
C2 C7 C6 . . 122.1(6) ?
C2 C7 H7 . . 119.0 ?
C6 C7 H7 . . 119.0 ?
O1 C8 C9 . . 108.1(5) ?
O1 C8 H8A . . 110.1 ?
C9 C8 H8A . . 110.1 ?
O1 C8 H8B . . 110.1 ?
C9 C8 H8B . . 110.1 ?
H8A C8 H8B . . 108.4 ?
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 C14 . . 108.0(5) ?
C11 C10 P1 . . 122.9(4) ?
C14 C10 P1 . . 129.0(4) ?
C11 C10 Fe . . 70.1(3) ?
C14 C10 Fe . . 69.9(3) ?
P1 C10 Fe . . 127.3(3) ?
C10 C11 C12 . . 107.0(5) ?
C10 C11 Fe . . 68.9(3) ?
C12 C11 Fe . . 70.4(3) ?
C10 C11 H11 . . 126.5 ?
C12 C11 H11 . . 126.5 ?
Fe C11 H11 . . 125.8 ?
C13 C12 C11 . . 108.1(5) ?
C13 C12 Fe . . 69.5(3) ?
C11 C12 Fe . . 68.7(3) ?
C13 C12 H12 . . 126.0 ?
C11 C12 H12 . . 126.0 ?
Fe C12 H12 . . 127.4 ?
C14 C13 C12 . . 109.3(5) ?
C14 C13 Fe . . 69.5(3) ?
C12 C13 Fe . . 70.6(4) ?
C14 C13 H13 . . 125.3 ?
C12 C13 H13 . . 125.3 ?
Fe C13 H13 . . 126.1 ?
C13 C14 C10 . . 107.5(5) ?
C13 C14 Fe . . 70.3(3) ?
C10 C14 Fe . . 68.9(3) ?
C13 C14 H14 . . 126.2 ?
C10 C14 H14 . . 126.2 ?
Fe C14 H14 . . 126.1 ?
C16 C15 C20 . . 120.0(5) ?
C16 C15 P1 . . 122.6(4) ?
C20 C15 P1 . . 117.3(4) ?
C15 C16 C17 . . 119.3(5) ?
C15 C16 H16 . . 120.3 ?
C17 C16 H16 . . 120.3 ?
C18 C17 C16 . . 120.4(6) ?
C18 C17 H17 . . 119.8 ?
C16 C17 H17 . . 119.8 ?
C19 C18 C17 . . 120.1(5) ?
C19 C18 H18 . . 119.9 ?
C17 C18 H18 . . 119.9 ?
C18 C19 C20 . . 120.7(6) ?
C18 C19 H19 . . 119.7 ?
C20 C19 H19 . . 119.7 ?
C15 C20 C19 . . 119.5(6) ?
C15 C20 H20 . . 120.3 ?
C19 C20 H20 . . 120.3 ?
C22 C21 C26 . . 119.1(5) ?
C22 C21 P1 . . 121.0(4) ?
C26 C21 P1 . . 119.8(5) ?
C23 C22 C21 . . 119.7(6) ?
C23 C22 H22 . . 120.1 ?
C21 C22 H22 . . 120.1 ?
C22 C23 C24 . . 120.7(6) ?
C22 C23 H23 . . 119.6 ?
C24 C23 H23 . . 119.6 ?
C25 C24 C23 . . 119.5(6) ?
C25 C24 H24 . . 120.2 ?
C23 C24 H24 . . 120.2 ?
C26 C25 C24 . . 120.3(6) ?
C26 C25 H25 . . 119.8 ?
C24 C25 H25 . . 119.8 ?
C25 C26 C21 . . 120.6(6) ?
C25 C26 H26 . . 119.7 ?
C21 C26 H26 . . 119.7 ?
Cl1 C27 Cl1 2_566 . 116.5(11) ?
Cl1 C27 H27A . . 108.2 ?
Cl1 C27 H27A 2_566 . 108.2 ?
Cl1 C27 H27B . . 108.2 ?
Cl1 C27 H27B 2_566 . 108.2 ?
H27A C27 H27B . . 107.3 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au P1 . 2.2562(15) y
Au S1 . 2.3029(16) y
Fe C10 . 2.030(5) ?
Fe C10 2 2.030(5) ?
Fe C14 2 2.043(5) ?
Fe C14 . 2.043(5) ?
Fe C11 2 2.046(5) ?
Fe C11 . 2.046(5) ?
Fe C13 2 2.054(6) ?
Fe C13 . 2.054(6) ?
Fe C12 . 2.068(5) ?
Fe C12 2 2.068(5) ?
S1 C1 . 1.755(6) ?
P1 C10 . 1.788(5) ?
P1 C21 . 1.817(5) ?
P1 C15 . 1.824(5) ?
O1 C1 . 1.362(7) ?
O1 C8 . 1.449(7) ?
N1 C1 . 1.277(7) ?
N1 C2 . 1.398(7) ?
C2 C7 . 1.368(9) ?
C2 C3 . 1.398(9) ?
C3 C4 . 1.384(9) ?
C3 H3 . 0.9400 ?
C4 C5 . 1.360(10) ?
C4 H4 . 0.9400 ?
C5 C6 . 1.397(10) ?
C5 H5 . 0.9400 ?
C6 C7 . 1.393(9) ?
C6 H6 . 0.9400 ?
C7 H7 . 0.9400 ?
C8 C9 . 1.480(9) ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C9 H9C . 0.9700 ?
C10 C11 . 1.429(7) ?
C10 C14 . 1.435(7) ?
C11 C12 . 1.437(8) ?
C11 H11 . 0.9400 ?
C12 C13 . 1.405(9) ?
C12 H12 . 0.9400 ?
C13 C14 . 1.406(8) ?
C13 H13 . 0.9400 ?
C14 H14 . 0.9400 ?
C15 C16 . 1.387(8) ?
C15 C20 . 1.395(7) ?
C16 C17 . 1.396(8) ?
C16 H16 . 0.9400 ?
C17 C18 . 1.391(9) ?
C17 H17 . 0.9400 ?
C18 C19 . 1.357(10) ?
C18 H18 . 0.9400 ?
C19 C20 . 1.399(8) ?
C19 H19 . 0.9400 ?
C20 H20 . 0.9400 ?
C21 C22 . 1.387(8) ?
C21 C26 . 1.393(8) ?
C22 C23 . 1.382(8) ?
C22 H22 . 0.9400 ?
C23 C24 . 1.383(9) ?
C23 H23 . 0.9400 ?
C24 C25 . 1.376(10) ?
C24 H24 . 0.9400 ?
C25 C26 . 1.372(9) ?
C25 H25 . 0.9400 ?
C26 H26 . 0.9400 ?
Cl1 C27 . 1.701(5) ?
Cl1 C27 2_566 1.74(2) ?
C27 H27A . 0.9800 ?
C27 H27B . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C9 H9a Cg1 1_455 0.97 2.75 3.623(9) 150
C11 H11 Cg2 2_655 0.94 2.78 3.619(7) 150
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
P1 Au S1 C1 . . . . 106.4(6) ?
S1 Au P1 C10 . . . . 160.4(6) ?
S1 Au P1 C21 . . . . -76.2(6) ?
S1 Au P1 C15 . . . . 39.7(6) ?
C2 N1 C1 O1 . . . . -177.6(5) ?
C2 N1 C1 S1 . . . . 1.0(9) ?
C8 O1 C1 N1 . . . . -1.7(8) ?
C8 O1 C1 S1 . . . . 179.5(5) ?
Au S1 C1 N1 . . . . -149.8(5) ?
Au S1 C1 O1 . . . . 28.9(5) ?
C1 N1 C2 C7 . . . . 115.8(7) ?
C1 N1 C2 C3 . . . . -70.2(8) ?
C7 C2 C3 C4 . . . . -1.5(9) ?
N1 C2 C3 C4 . . . . -175.5(6) ?
C2 C3 C4 C5 . . . . 0.0(10) ?
C3 C4 C5 C6 . . . . 1.1(10) ?
C4 C5 C6 C7 . . . . -0.6(10) ?
N1 C2 C7 C6 . . . . 176.1(6) ?
C3 C2 C7 C6 . . . . 2.0(9) ?
C5 C6 C7 C2 . . . . -1.0(10) ?
C1 O1 C8 C9 . . . . 173.2(6) ?
C21 P1 C10 C11 . . . . -160.4(4) ?
C15 P1 C10 C11 . . . . 90.1(5) ?
Au P1 C10 C11 . . . . -33.9(5) ?
C21 P1 C10 C14 . . . . 22.0(6) ?
C15 P1 C10 C14 . . . . -87.4(5) ?
Au P1 C10 C14 . . . . 148.5(4) ?
C21 P1 C10 Fe . . . . -71.4(4) ?
C15 P1 C10 Fe . . . . 179.2(3) ?
Au P1 C10 Fe . . . . 55.1(4) ?
C10 Fe C10 C11 2 . . . -16E1(5) ?
C14 Fe C10 C11 2 . . . 61.1(5) ?
C14 Fe C10 C11 . . . . -118.9(5) ?
C11 Fe C10 C11 2 . . . 180.0 ?
C13 Fe C10 C11 2 . . . 98.6(4) ?
C13 Fe C10 C11 . . . . -81.4(4) ?
C12 Fe C10 C11 . . . . -38.4(4) ?
C12 Fe C10 C11 2 . . . 141.6(4) ?
C10 Fe C10 C14 2 . . . -4E1(5) ?
C14 Fe C10 C14 2 . . . 180.0 ?
C11 Fe C10 C14 2 . . . -61.1(5) ?
C11 Fe C10 C14 . . . . 118.9(5) ?
C13 Fe C10 C14 2 . . . -142.5(3) ?
C13 Fe C10 C14 . . . . 37.5(3) ?
C12 Fe C10 C14 . . . . 80.5(4) ?
C12 Fe C10 C14 2 . . . -99.5(4) ?
C10 Fe C10 P1 2 . . . 8E1(5) ?
C14 Fe C10 P1 2 . . . -55.7(5) ?
C14 Fe C10 P1 . . . . 124.3(5) ?
C11 Fe C10 P1 2 . . . 63.2(5) ?
C11 Fe C10 P1 . . . . -116.8(5) ?
C13 Fe C10 P1 2 . . . -18.3(4) ?
C13 Fe C10 P1 . . . . 161.7(4) ?
C12 Fe C10 P1 . . . . -155.2(4) ?
C12 Fe C10 P1 2 . . . 24.8(4) ?
C14 C10 C11 C12 . . . . 0.6(6) ?
P1 C10 C11 C12 . . . . -177.4(4) ?
Fe C10 C11 C12 . . . . 60.4(4) ?
C14 C10 C11 Fe . . . . -59.8(4) ?
P1 C10 C11 Fe . . . . 122.2(4) ?
C10 Fe C11 C10 2 . . . 180.0 ?
C14 Fe C11 C10 2 . . . -141.8(3) ?
C14 Fe C11 C10 . . . . 38.2(3) ?
C11 Fe C11 C10 2 . . . 1E1(10) ?
C13 Fe C11 C10 2 . . . -98.6(4) ?
C13 Fe C11 C10 . . . . 81.4(4) ?
C12 Fe C11 C10 . . . . 118.1(5) ?
C12 Fe C11 C10 2 . . . -61.9(5) ?
C10 Fe C11 C12 . . . . -118.1(5) ?
C10 Fe C11 C12 2 . . . 61.9(5) ?
C14 Fe C11 C12 2 . . . 100.1(4) ?
C14 Fe C11 C12 . . . . -79.9(4) ?
C11 Fe C11 C12 2 . . . -11E1(10) ?
C13 Fe C11 C12 2 . . . 143.3(4) ?
C13 Fe C11 C12 . . . . -36.7(4) ?
C12 Fe C11 C12 2 . . . 180.0 ?
C10 C11 C12 C13 . . . . -0.9(6) ?
Fe C11 C12 C13 . . . . 58.5(4) ?
C10 C11 C12 Fe . . . . -59.4(4) ?
C10 Fe C12 C13 . . . . -81.5(4) ?
C10 Fe C12 C13 2 . . . 98.5(4) ?
C14 Fe C12 C13 2 . . . 143.1(3) ?
C14 Fe C12 C13 . . . . -36.9(3) ?
C11 Fe C12 C13 2 . . . 59.9(5) ?
C11 Fe C12 C13 . . . . -120.1(5) ?
C13 Fe C12 C13 2 . . . 180.0000(10) ?
C12 Fe C12 C13 2 . . . -5E1(3) ?
C10 Fe C12 C11 . . . . 38.5(3) ?
C10 Fe C12 C11 2 . . . -141.5(3) ?
C14 Fe C12 C11 2 . . . -96.8(3) ?
C14 Fe C12 C11 . . . . 83.2(3) ?
C11 Fe C12 C11 2 . . . 180.0 ?
C13 Fe C12 C11 2 . . . -59.9(5) ?
C13 Fe C12 C11 . . . . 120.1(5) ?
C12 Fe C12 C11 2 . . . 7E1(3) ?
C11 C12 C13 C14 . . . . 0.9(6) ?
Fe C12 C13 C14 . . . . 58.9(4) ?
C11 C12 C13 Fe . . . . -58.0(4) ?
C10 Fe C13 C14 . . . . -38.5(3) ?
C10 Fe C13 C14 2 . . . 141.5(3) ?
C14 Fe C13 C14 2 . . . 180.0 ?
C11 Fe C13 C14 2 . . . 97.2(4) ?
C11 Fe C13 C14 . . . . -82.8(4) ?
C13 Fe C13 C14 2 . . . 5E1(6) ?
C12 Fe C13 C14 . . . . -120.4(5) ?
C12 Fe C13 C14 2 . . . 59.6(5) ?
C10 Fe C13 C12 . . . . 81.9(3) ?
C10 Fe C13 C12 2 . . . -98.1(3) ?
C14 Fe C13 C12 2 . . . -59.6(5) ?
C14 Fe C13 C12 . . . . 120.4(5) ?
C11 Fe C13 C12 2 . . . -142.4(3) ?
C11 Fe C13 C12 . . . . 37.6(3) ?
C13 Fe C13 C12 2 . . . 17E1(6) ?
C12 Fe C13 C12 2 . . . 180.0000(10) ?
C12 C13 C14 C10 . . . . -0.5(6) ?
Fe C13 C14 C10 . . . . 59.1(4) ?
C12 C13 C14 Fe . . . . -59.6(4) ?
C11 C10 C14 C13 . . . . -0.1(6) ?
P1 C10 C14 C13 . . . . 177.8(4) ?
Fe C10 C14 C13 . . . . -60.0(4) ?
C11 C10 C14 Fe . . . . 59.9(4) ?
P1 C10 C14 Fe . . . . -122.2(4) ?
C10 Fe C14 C13 . . . . 118.7(5) ?
C10 Fe C14 C13 2 . . . -61.3(5) ?
C14 Fe C14 C13 2 . . . -14E1(10) ?
C11 Fe C14 C13 2 . . . -99.3(4) ?
C11 Fe C14 C13 . . . . 80.7(4) ?
C13 Fe C14 C13 2 . . . 180.0 ?
C12 Fe C14 C13 . . . . 36.7(4) ?
C12 Fe C14 C13 2 . . . -143.3(4) ?
C10 Fe C14 C10 2 . . . 180.0 ?
C14 Fe C14 C10 2 . . . 11E1(10) ?
C11 Fe C14 C10 2 . . . 142.0(3) ?
C11 Fe C14 C10 . . . . -38.0(3) ?
C13 Fe C14 C10 2 . . . 61.3(5) ?
C13 Fe C14 C10 . . . . -118.7(5) ?
C12 Fe C14 C10 . . . . -82.1(3) ?
C12 Fe C14 C10 2 . . . 97.9(3) ?
C10 P1 C15 C16 . . . . -2.2(5) ?
C21 P1 C15 C16 . . . . -114.1(5) ?
Au P1 C15 C16 . . . . 124.4(4) ?
C10 P1 C15 C20 . . . . -178.4(4) ?
C21 P1 C15 C20 . . . . 69.7(5) ?
Au P1 C15 C20 . . . . -51.9(5) ?
C20 C15 C16 C17 . . . . -1.2(8) ?
P1 C15 C16 C17 . . . . -177.3(4) ?
C15 C16 C17 C18 . . . . -0.1(9) ?
C16 C17 C18 C19 . . . . 0.8(9) ?
C17 C18 C19 C20 . . . . -0.3(10) ?
C16 C15 C20 C19 . . . . 1.7(8) ?
P1 C15 C20 C19 . . . . 178.1(4) ?
C18 C19 C20 C15 . . . . -0.9(9) ?
C10 P1 C21 C22 . . . . -73.8(5) ?
C15 P1 C21 C22 . . . . 37.1(5) ?
Au P1 C21 C22 . . . . 157.9(4) ?
C10 P1 C21 C26 . . . . 108.5(5) ?
C15 P1 C21 C26 . . . . -140.7(4) ?
Au P1 C21 C26 . . . . -19.8(5) ?
C26 C21 C22 C23 . . . . 0.2(8) ?
P1 C21 C22 C23 . . . . -177.6(4) ?
C21 C22 C23 C24 . . . . 0.6(9) ?
C22 C23 C24 C25 . . . . -1.4(9) ?
C23 C24 C25 C26 . . . . 1.5(10) ?
C24 C25 C26 C21 . . . . -0.7(10) ?
C22 C21 C26 C25 . . . . -0.1(9) ?
P1 C21 C26 C25 . . . . 177.7(5) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139078991
