#------------------------------------------------------------------------------
#$Date: 2025-03-04 22:24:31 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298286 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/76/7717618.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_7717618
loop_
_publ_author_name
'Varmužová, Věra'
'Císařová, Ivana'
'Schulz, Jiří'
'Kalíková, Květa'
'Štěpnička, Petr'
_publ_section_title
;
 Pd-catalysed C-H bond functionalisation route to
 1,2-dihydroferroceno[c]isoquinoline and its annellated derivatives
 and the reactivity of these compounds.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1495
_journal_page_last               1503
_journal_paper_doi               10.1039/d4dt03063j
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C28 H32 Fe N O2 Ru S, F6 P, 2(C H2 Cl2)'
_chemical_formula_sum            'C30 H36 Cl4 F6 Fe N O2 P Ru S'
_chemical_formula_weight         918.35
_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
;
2024-10-07 deposited with the CCDC.	2024-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                105.218(2)
_cell_angle_beta                 97.607(2)
_cell_angle_gamma                94.929(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3915(4)
_cell_length_b                   10.6510(5)
_cell_length_c                   18.0749(9)
_cell_measurement_reflns_used    9138
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.59
_cell_volume                     1715.44(14)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.16'
_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 0.997
_diffrn_measured_fraction_theta_max 0.996
_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  0.0202
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            43822
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         1.997
_exptl_absorpt_coefficient_mu    1.346
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.81
_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    1.778
_exptl_crystal_description       prism
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         7831
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0183
_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)+(0.0204P)²+1.1745P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0463
_refine_ls_wR_factor_ref         0.0470
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7502
_reflns_number_total             7831
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03063j3.cif
_cod_data_source_block           vv170
_cod_depositor_comments
'Adding full bibliography for 7717615--7717622.cif.'
_cod_database_code               7717618
_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   0.756
_shelx_estimated_absorpt_t_max   0.924
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
Ru1 Ru 0.36311(2) 0.76207(2) 0.67941(2) 0.01094(3) Uani 1 1 d . . . . .
Fe1 Fe 0.39761(2) 0.41703(2) 0.84030(2) 0.01307(4) Uani 1 1 d . . . . .
S1 S 0.78007(4) 0.68248(3) 0.87646(2) 0.01858(7) Uani 1 1 d . . . . .
O2 O 0.75576(12) 0.75554(11) 0.95128(6) 0.0265(2) Uani 1 1 d . . . . .
O1 O 0.87516(11) 0.74205(12) 0.83626(7) 0.0286(2) Uani 1 1 d . . . . .
C1 C 0.25042(15) 0.54722(13) 0.84173(8) 0.0165(2) Uani 1 1 d . . . . .
H1 H 0.149364 0.526039 0.823332 0.020 Uiso 1 1 calc R U . . .
C2 C 0.32115(15) 0.55971(13) 0.91859(8) 0.0185(3) Uani 1 1 d . . . . .
H2 H 0.274611 0.548297 0.960367 0.022 Uiso 1 1 calc R U . . .
C3 C 0.47339(15) 0.59219(13) 0.92264(8) 0.0167(3) Uani 1 1 d . . . . .
H3 H 0.545655 0.605349 0.966952 0.020 Uiso 1 1 calc R U . . .
C3A C 0.49634(14) 0.60109(12) 0.84783(7) 0.0137(2) Uani 1 1 d . . . . .
N4 N 0.62140(11) 0.64306(11) 0.81983(6) 0.0145(2) Uani 1 1 d . . . . .
C5 C 0.62167(14) 0.58413(13) 0.73608(7) 0.0154(2) Uani 1 1 d . . . . .
H5A H 0.637346 0.490937 0.727100 0.019 Uiso 1 1 calc R U . . .
H5B H 0.702543 0.630181 0.719533 0.019 Uiso 1 1 calc R U . . .
C5A C 0.48063(13) 0.59298(12) 0.68796(7) 0.0128(2) Uani 1 1 d . . . . .
C6 C 0.47903(14) 0.60915(12) 0.61244(7) 0.0147(2) Uani 1 1 d . . . . .
H6 H 0.567376 0.618230 0.593003 0.018 Uiso 1 1 calc R U . . .
C7 C 0.34637(14) 0.61179(12) 0.56598(7) 0.0156(2) Uani 1 1 d . . . . .
H7 H 0.345508 0.623009 0.515496 0.019 Uiso 1 1 calc R U . . .
C8 C 0.21496(14) 0.59767(12) 0.59496(8) 0.0159(2) Uani 1 1 d . . . . .
H8 H 0.125749 0.598554 0.563558 0.019 Uiso 1 1 calc R U . . .
C9 C 0.21544(14) 0.58222(12) 0.67041(8) 0.0145(2) Uani 1 1 d . . . . .
H9 H 0.126866 0.574576 0.689831 0.017 Uiso 1 1 calc R U . . .
C9A C 0.34811(13) 0.57814(12) 0.71716(7) 0.0127(2) Uani 1 1 d . . . . .
C9B C 0.35943(14) 0.57242(12) 0.79738(7) 0.0132(2) Uani 1 1 d . . . . .
C10 C 0.27423(16) 0.23947(13) 0.79260(8) 0.0205(3) Uani 1 1 d . . . . .
H10 H 0.172288 0.225644 0.776483 0.025 Uiso 1 1 calc R U . . .
C11 C 0.34772(16) 0.24524(13) 0.86783(8) 0.0190(3) Uani 1 1 d . . . . .
H11 H 0.303477 0.236109 0.910768 0.023 Uiso 1 1 calc R U . . .
C12 C 0.49938(16) 0.26712(13) 0.86725(8) 0.0201(3) Uani 1 1 d . . . . .
H12 H 0.573990 0.275325 0.909835 0.024 Uiso 1 1 calc R U . . .
C13 C 0.51964(17) 0.27457(13) 0.79166(9) 0.0221(3) Uani 1 1 d . . . . .
H13 H 0.609922 0.288108 0.774835 0.026 Uiso 1 1 calc R U . . .
C14 C 0.38018(17) 0.25804(13) 0.74594(8) 0.0221(3) Uani 1 1 d . . . . .
H14 H 0.361236 0.259237 0.693202 0.026 Uiso 1 1 calc R U . . .
C15 C 0.84083(17) 0.53379(16) 0.88430(9) 0.0262(3) Uani 1 1 d . . . . .
H15A H 0.933051 0.552378 0.919959 0.039 Uiso 1 1 calc R U . . .
H15B H 0.854415 0.481234 0.833006 0.039 Uiso 1 1 calc R U . . .
H15C H 0.768818 0.485058 0.904305 0.039 Uiso 1 1 calc R U . . .
C16 C 0.40563(15) 0.92516(12) 0.78609(8) 0.0168(3) Uani 1 1 d . . . . .
C17 C 0.50855(14) 0.94319(12) 0.73662(8) 0.0162(2) Uani 1 1 d . . . . .
C18 C 0.43049(14) 0.95531(12) 0.66560(8) 0.0156(2) Uani 1 1 d . . . . .
C19 C 0.27936(14) 0.94447(12) 0.67116(8) 0.0150(2) Uani 1 1 d . . . . .
C20 C 0.26405(15) 0.92447(12) 0.74526(8) 0.0162(2) Uani 1 1 d . . . . .
C21 C 0.43860(19) 0.91685(14) 0.86796(8) 0.0260(3) Uani 1 1 d . . . . .
H21A H 0.426720 1.000424 0.903962 0.039 Uiso 1 1 calc R U . . .
H21B H 0.538537 0.898262 0.878408 0.039 Uiso 1 1 calc R U . . .
H21C H 0.372095 0.846425 0.875064 0.039 Uiso 1 1 calc R U . . .
C22 C 0.67009(16) 0.95633(15) 0.75671(10) 0.0268(3) Uani 1 1 d . . . . .
H22A H 0.711290 0.920716 0.709642 0.040 Uiso 1 1 calc R U . . .
H22B H 0.696326 0.907738 0.794581 0.040 Uiso 1 1 calc R U . . .
H22C H 0.708330 1.049151 0.779059 0.040 Uiso 1 1 calc R U . . .
C23 C 0.49571(18) 0.98419(14) 0.59987(9) 0.0251(3) Uani 1 1 d . . . . .
H23A H 0.515036 1.079350 0.608938 0.038 Uiso 1 1 calc R U . . .
H23B H 0.428241 0.946333 0.551191 0.038 Uiso 1 1 calc R U . . .
H23C H 0.586605 0.945824 0.596372 0.038 Uiso 1 1 calc R U . . .
C24 C 0.16021(16) 0.96222(14) 0.61236(9) 0.0239(3) Uani 1 1 d . . . . .
H24A H 0.068041 0.919091 0.618806 0.036 Uiso 1 1 calc R U . . .
H24B H 0.180454 0.923160 0.559968 0.036 Uiso 1 1 calc R U . . .
H24C H 0.154203 1.056021 0.619841 0.036 Uiso 1 1 calc R U . . .
C25 C 0.12562(17) 0.91340(15) 0.77693(10) 0.0268(3) Uani 1 1 d . . . . .
H25A H 0.105816 1.001042 0.804088 0.040 Uiso 1 1 calc R U . . .
H25B H 0.134272 0.859502 0.813301 0.040 Uiso 1 1 calc R U . . .
H25C H 0.046085 0.872405 0.734141 0.040 Uiso 1 1 calc R U . . .
P1 P 0.13009(4) 0.70530(4) 0.36180(2) 0.01907(7) Uani 1 1 d . . . . .
F1 F 0.29978(10) 0.69711(11) 0.38192(6) 0.0383(2) Uani 1 1 d . . . . .
F2 F 0.10412(12) 0.67076(14) 0.44004(6) 0.0473(3) Uani 1 1 d . . . . .
F3 F 0.10537(11) 0.55239(10) 0.31672(8) 0.0455(3) Uani 1 1 d . . . . .
F4 F 0.15578(14) 0.73818(14) 0.28360(7) 0.0526(3) Uani 1 1 d . . . . .
F5 F 0.15426(13) 0.85736(11) 0.40671(8) 0.0493(3) Uani 1 1 d . . . . .
F6 F -0.04000(10) 0.71145(10) 0.34222(6) 0.0325(2) Uani 1 1 d . . . . .
C1S C 0.81442(17) 0.77515(18) 0.50978(10) 0.0304(3) Uani 1 1 d . . . . .
H1S1 H 0.830675 0.871091 0.534060 0.037 Uiso 1 1 calc R U . . .
H1S2 H 0.881690 0.753712 0.471791 0.037 Uiso 1 1 calc R U . . .
Cl1S Cl 0.63421(4) 0.72930(3) 0.46104(2) 0.02367(7) Uani 1 1 d . . . . .
Cl2S Cl 0.85159(4) 0.69293(4) 0.58234(2) 0.03046(9) Uani 1 1 d . . . . .
C2S C 1.05794(16) 0.89432(15) 1.06299(9) 0.0244(3) Uani 1 1 d . . . . .
H2S1 H 0.961688 0.894805 1.033227 0.029 Uiso 1 1 calc R U . . .
H2S2 H 1.083486 0.979464 1.103297 0.029 Uiso 1 1 calc R U . . .
Cl3S Cl 1.04908(5) 0.76667(5) 1.10804(3) 0.03992(10) Uani 1 1 d . . . . .
Cl4S Cl 1.18699(6) 0.87619(5) 1.00012(3) 0.04462(11) 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Ru Ru -1.2594 0.8363 '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
C20 Ru1 C17 64.06(5) . . ?
C20 Ru1 C18 64.11(5) . . ?
C17 Ru1 C18 38.26(5) . . ?
C20 Ru1 C19 38.27(5) . . ?
C17 Ru1 C19 63.94(5) . . ?
C18 Ru1 C19 38.21(5) . . ?
C20 Ru1 C16 38.18(5) . . ?
C17 Ru1 C16 38.23(5) . . ?
C18 Ru1 C16 63.99(5) . . ?
C19 Ru1 C16 63.86(5) . . ?
C20 Ru1 C6 175.23(5) . . ?
C17 Ru1 C6 111.41(5) . . ?
C18 Ru1 C6 111.52(5) . . ?
C19 Ru1 C6 139.27(5) . . ?
C16 Ru1 C6 138.99(5) . . ?
C20 Ru1 C5A 144.18(5) . . ?
C17 Ru1 C5A 108.58(5) . . ?
C18 Ru1 C5A 133.16(5) . . ?
C19 Ru1 C5A 171.32(5) . . ?
C16 Ru1 C5A 113.49(5) . . ?
C6 Ru1 C5A 37.27(5) . . ?
C20 Ru1 C7 144.81(5) . . ?
C17 Ru1 C7 133.47(5) . . ?
C18 Ru1 C7 109.18(5) . . ?
C19 Ru1 C7 114.20(5) . . ?
C16 Ru1 C7 171.69(5) . . ?
C6 Ru1 C7 37.14(5) . . ?
C5A Ru1 C7 67.12(5) . . ?
C20 Ru1 C9 105.46(5) . . ?
C17 Ru1 C9 157.24(5) . . ?
C18 Ru1 C9 157.74(5) . . ?
C19 Ru1 C9 121.46(5) . . ?
C16 Ru1 C9 121.07(5) . . ?
C6 Ru1 C9 79.30(5) . . ?
C5A Ru1 C9 67.17(5) . . ?
C7 Ru1 C9 67.10(5) . . ?
C20 Ru1 C8 117.12(5) . . ?
C17 Ru1 C8 165.33(5) . . ?
C18 Ru1 C8 127.61(5) . . ?
C19 Ru1 C8 107.22(5) . . ?
C16 Ru1 C8 150.68(5) . . ?
C6 Ru1 C8 66.82(5) . . ?
C5A Ru1 C8 79.10(5) . . ?
C7 Ru1 C8 37.09(5) . . ?
C9 Ru1 C8 37.12(5) . . ?
C20 Ru1 C9A 116.43(5) . . ?
C17 Ru1 C9A 126.81(5) . . ?
C18 Ru1 C9A 164.64(5) . . ?
C19 Ru1 C9A 150.45(5) . . ?
C16 Ru1 C9A 106.28(5) . . ?
C6 Ru1 C9A 67.19(5) . . ?
C5A Ru1 C9A 37.35(4) . . ?
C7 Ru1 C9A 79.32(5) . . ?
C9 Ru1 C9A 37.15(4) . . ?
C8 Ru1 C9A 66.86(5) . . ?
C1 Fe1 C2 40.94(5) . . ?
C1 Fe1 C14 119.16(6) . . ?
C2 Fe1 C14 155.13(6) . . ?
C1 Fe1 C10 103.30(6) . . ?
C2 Fe1 C10 119.46(6) . . ?
C14 Fe1 C10 40.72(6) . . ?
C1 Fe1 C9B 41.04(5) . . ?
C2 Fe1 C9B 68.71(5) . . ?
C14 Fe1 C9B 106.04(5) . . ?
C10 Fe1 C9B 120.40(5) . . ?
C1 Fe1 C11 120.38(6) . . ?
C2 Fe1 C11 106.33(6) . . ?
C14 Fe1 C11 68.42(6) . . ?
C10 Fe1 C11 40.75(5) . . ?
C9B Fe1 C11 156.75(6) . . ?
C1 Fe1 C3A 68.73(5) . . ?
C2 Fe1 C3A 68.13(5) . . ?
C14 Fe1 C3A 124.70(5) . . ?
C10 Fe1 C3A 158.78(5) . . ?
C9B Fe1 C3A 40.91(5) . . ?
C11 Fe1 C3A 160.22(5) . . ?
C1 Fe1 C3 69.14(5) . . ?
C2 Fe1 C3 40.84(5) . . ?
C14 Fe1 C3 161.99(6) . . ?
C10 Fe1 C3 156.91(6) . . ?
C9B Fe1 C3 68.93(5) . . ?
C11 Fe1 C3 123.06(5) . . ?
C3A Fe1 C3 40.45(5) . . ?
C1 Fe1 C12 158.44(6) . . ?
C2 Fe1 C12 124.52(6) . . ?
C14 Fe1 C12 68.21(6) . . ?
C10 Fe1 C12 68.34(6) . . ?
C9B Fe1 C12 160.33(6) . . ?
C11 Fe1 C12 40.56(6) . . ?
C3A Fe1 C12 125.82(6) . . ?
C3 Fe1 C12 110.39(6) . . ?
C1 Fe1 C13 156.75(6) . . ?
C2 Fe1 C13 162.07(6) . . ?
C14 Fe1 C13 40.60(6) . . ?
C10 Fe1 C13 68.38(6) . . ?
C9B Fe1 C13 123.11(5) . . ?
C11 Fe1 C13 68.26(6) . . ?
C3A Fe1 C13 110.84(6) . . ?
C3 Fe1 C13 126.66(6) . . ?
C12 Fe1 C13 40.45(6) . . ?
O1 S1 O2 119.23(7) . . ?
O1 S1 N4 106.59(6) . . ?
O2 S1 N4 106.93(6) . . ?
O1 S1 C15 108.40(8) . . ?
O2 S1 C15 108.62(7) . . ?
N4 S1 C15 106.37(7) . . ?
C2 C1 C9B 107.48(12) . . ?
C2 C1 Fe1 69.54(8) . . ?
C9B C1 Fe1 69.64(7) . . ?
C2 C1 H1 126.3 . . ?
C9B C1 H1 126.3 . . ?
Fe1 C1 H1 126.1 . . ?
C1 C2 C3 109.00(12) . . ?
C1 C2 Fe1 69.52(8) . . ?
C3 C2 Fe1 70.32(8) . . ?
C1 C2 H2 125.5 . . ?
C3 C2 H2 125.5 . . ?
Fe1 C2 H2 126.2 . . ?
C3A C3 C2 107.12(12) . . ?
C3A C3 Fe1 69.77(7) . . ?
C2 C3 Fe1 68.84(8) . . ?
C3A C3 H3 126.4 . . ?
C2 C3 H3 126.4 . . ?
Fe1 C3 H3 126.5 . . ?
N4 C3A C3 132.16(12) . . ?
N4 C3A C9B 118.84(11) . . ?
C3 C3A C9B 108.68(11) . . ?
N4 C3A Fe1 131.75(9) . . ?
C3 C3A Fe1 69.78(7) . . ?
C9B C3A Fe1 68.96(7) . . ?
C3A N4 C5 114.78(10) . . ?
C3A N4 S1 120.77(9) . . ?
C5 N4 S1 116.74(9) . . ?
N4 C5 C5A 111.31(10) . . ?
N4 C5 H5A 109.4 . . ?
C5A C5 H5A 109.4 . . ?
N4 C5 H5B 109.4 . . ?
C5A C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C6 C5A C9A 120.09(11) . . ?
C6 C5A C5 120.14(11) . . ?
C9A C5A C5 119.69(11) . . ?
C6 C5A Ru1 71.31(7) . . ?
C9A C5A Ru1 71.96(7) . . ?
C5 C5A Ru1 131.96(9) . . ?
C7 C6 C5A 120.23(12) . . ?
C7 C6 Ru1 71.58(7) . . ?
C5A C6 Ru1 71.42(7) . . ?
C7 C6 H6 119.9 . . ?
C5A C6 H6 119.9 . . ?
Ru1 C6 H6 129.6 . . ?
C6 C7 C8 119.75(12) . . ?
C6 C7 Ru1 71.29(7) . . ?
C8 C7 Ru1 71.53(7) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
Ru1 C7 H7 129.4 . . ?
C7 C8 C9 120.47(12) . . ?
C7 C8 Ru1 71.38(7) . . ?
C9 C8 Ru1 71.37(7) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
Ru1 C8 H8 130.0 . . ?
C8 C9 C9A 120.13(12) . . ?
C8 C9 Ru1 71.52(7) . . ?
C9A C9 Ru1 71.97(7) . . ?
C8 C9 H9 119.9 . . ?
C9A C9 H9 119.9 . . ?
Ru1 C9 H9 128.9 . . ?
C9 C9A C5A 119.31(11) . . ?
C9 C9A C9B 123.61(11) . . ?
C5A C9A C9B 116.79(11) . . ?
C9 C9A Ru1 70.88(7) . . ?
C5A C9A Ru1 70.69(7) . . ?
C9B C9A Ru1 125.32(9) . . ?
C1 C9B C3A 107.72(11) . . ?
C1 C9B C9A 130.98(12) . . ?
C3A C9B C9A 121.23(11) . . ?
C1 C9B Fe1 69.32(7) . . ?
C3A C9B Fe1 70.13(7) . . ?
C9A C9B Fe1 128.26(9) . . ?
C14 C10 C11 107.96(13) . . ?
C14 C10 Fe1 69.64(8) . . ?
C11 C10 Fe1 70.02(8) . . ?
C14 C10 H10 126.0 . . ?
C11 C10 H10 126.0 . . ?
Fe1 C10 H10 125.9 . . ?
C10 C11 C12 107.88(12) . . ?
C10 C11 Fe1 69.24(8) . . ?
C12 C11 Fe1 70.09(8) . . ?
C10 C11 H11 126.1 . . ?
C12 C11 H11 126.1 . . ?
Fe1 C11 H11 126.2 . . ?
C11 C12 C13 108.12(13) . . ?
C11 C12 Fe1 69.36(8) . . ?
C13 C12 Fe1 69.83(8) . . ?
C11 C12 H12 125.9 . . ?
C13 C12 H12 125.9 . . ?
Fe1 C12 H12 126.4 . . ?
C14 C13 C12 107.66(13) . . ?
C14 C13 Fe1 68.88(8) . . ?
C12 C13 Fe1 69.71(8) . . ?
C14 C13 H13 126.2 . . ?
C12 C13 H13 126.2 . . ?
Fe1 C13 H13 126.8 . . ?
C10 C14 C13 108.38(13) . . ?
C10 C14 Fe1 69.64(8) . . ?
C13 C14 Fe1 70.52(8) . . ?
C10 C14 H14 125.8 . . ?
C13 C14 H14 125.8 . . ?
Fe1 C14 H14 125.6 . . ?
S1 C15 H15A 109.5 . . ?
S1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
S1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C20 C16 C17 107.92(11) . . ?
C20 C16 C21 125.21(13) . . ?
C17 C16 C21 126.77(13) . . ?
C20 C16 Ru1 70.47(7) . . ?
C17 C16 Ru1 70.62(7) . . ?
C21 C16 Ru1 127.31(9) . . ?
C18 C17 C16 108.06(12) . . ?
C18 C17 C22 125.28(13) . . ?
C16 C17 C22 126.54(13) . . ?
C18 C17 Ru1 70.91(7) . . ?
C16 C17 Ru1 71.15(7) . . ?
C22 C17 Ru1 126.64(9) . . ?
C19 C18 C17 107.90(11) . . ?
C19 C18 C23 125.91(13) . . ?
C17 C18 C23 126.05(13) . . ?
C19 C18 Ru1 71.00(7) . . ?
C17 C18 Ru1 70.83(7) . . ?
C23 C18 Ru1 127.14(9) . . ?
C18 C19 C20 108.02(11) . . ?
C18 C19 C24 125.59(12) . . ?
C20 C19 C24 126.21(13) . . ?
C18 C19 Ru1 70.79(7) . . ?
C20 C19 Ru1 70.55(7) . . ?
C24 C19 Ru1 128.04(9) . . ?
C16 C20 C19 108.09(11) . . ?
C16 C20 C25 125.55(13) . . ?
C19 C20 C25 126.26(13) . . ?
C16 C20 Ru1 71.35(7) . . ?
C19 C20 Ru1 71.18(7) . . ?
C25 C20 Ru1 126.08(9) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
F4 P1 F5 90.52(8) . . ?
F4 P1 F2 179.45(8) . . ?
F5 P1 F2 90.03(7) . . ?
F4 P1 F3 89.56(7) . . ?
F5 P1 F3 179.84(7) . . ?
F2 P1 F3 89.89(7) . . ?
F4 P1 F6 91.05(6) . . ?
F5 P1 F6 90.09(6) . . ?
F2 P1 F6 88.99(6) . . ?
F3 P1 F6 89.78(6) . . ?
F4 P1 F1 89.68(7) . . ?
F5 P1 F1 90.51(6) . . ?
F2 P1 F1 90.28(6) . . ?
F3 P1 F1 89.62(6) . . ?
F6 P1 F1 179.06(6) . . ?
Cl1S C1S Cl2S 111.19(9) . . ?
Cl1S C1S H1S1 109.4 . . ?
Cl2S C1S H1S1 109.4 . . ?
Cl1S C1S H1S2 109.4 . . ?
Cl2S C1S H1S2 109.4 . . ?
H1S1 C1S H1S2 108.0 . . ?
Cl4S C2S Cl3S 111.45(9) . . ?
Cl4S C2S H2S1 109.3 . . ?
Cl3S C2S H2S1 109.3 . . ?
Cl4S C2S H2S2 109.3 . . ?
Cl3S C2S H2S2 109.3 . . ?
H2S1 C2S H2S2 108.0 . . ?
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
Ru1 C20 2.1824(13) . ?
Ru1 C17 2.1869(13) . ?
Ru1 C18 2.1879(13) . ?
Ru1 C19 2.1906(13) . ?
Ru1 C16 2.1939(13) . ?
Ru1 C6 2.2185(13) . ?
Ru1 C5A 2.2200(12) . ?
Ru1 C7 2.2223(13) . ?
Ru1 C9 2.2224(12) . ?
Ru1 C8 2.2243(13) . ?
Ru1 C9A 2.2367(12) . ?
Fe1 C1 2.0382(13) . ?
Fe1 C2 2.0384(13) . ?
Fe1 C14 2.0409(14) . ?
Fe1 C10 2.0409(14) . ?
Fe1 C9B 2.0425(13) . ?
Fe1 C11 2.0513(13) . ?
Fe1 C3A 2.0581(13) . ?
Fe1 C3 2.0581(13) . ?
Fe1 C12 2.0609(14) . ?
Fe1 C13 2.0625(14) . ?
S1 O1 1.4299(11) . ?
S1 O2 1.4305(11) . ?
S1 N4 1.6455(11) . ?
S1 C15 1.7623(16) . ?
C1 C2 1.4256(19) . ?
C1 C9B 1.4303(18) . ?
C1 H1 0.9500 . ?
C2 C3 1.4294(19) . ?
C2 H2 0.9500 . ?
C3 C3A 1.4230(18) . ?
C3 H3 0.9500 . ?
C3A N4 1.4217(16) . ?
C3A C9B 1.4331(17) . ?
N4 C5 1.4792(16) . ?
C5 C5A 1.5097(17) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5A C6 1.4183(18) . ?
C5A C9A 1.4270(17) . ?
C6 C7 1.4141(18) . ?
C6 H6 0.9500 . ?
C7 C8 1.4144(19) . ?
C7 H7 0.9500 . ?
C8 C9 1.4153(18) . ?
C8 H8 0.9500 . ?
C9 C9A 1.4206(17) . ?
C9 H9 0.9500 . ?
C9A C9B 1.4576(17) . ?
C10 C14 1.420(2) . ?
C10 C11 1.4246(19) . ?
C10 H10 0.9500 . ?
C11 C12 1.425(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.426(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.424(2) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C20 1.4312(19) . ?
C16 C17 1.4346(19) . ?
C16 C21 1.4987(19) . ?
C17 C18 1.4338(19) . ?
C17 C22 1.4980(19) . ?
C18 C19 1.4331(18) . ?
C18 C23 1.4944(19) . ?
C19 C20 1.4336(18) . ?
C19 C24 1.4981(19) . ?
C20 C25 1.4960(19) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
P1 F4 1.5857(11) . ?
P1 F5 1.5911(11) . ?
P1 F2 1.5950(10) . ?
P1 F3 1.5995(11) . ?
P1 F6 1.6005(10) . ?
P1 F1 1.6020(10) . ?
C1S Cl1S 1.7653(16) . ?
C1S Cl2S 1.7729(17) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S Cl4S 1.7571(16) . ?
C2S Cl3S 1.7601(16) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
