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#$Date: 2023-05-05 04:51:52 +0300 (Fri, 05 May 2023) $
#$Revision: 283261 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/19/7711952.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_7711952
loop_
_publ_author_name
'Schulz, Jiří'
'Antala, Jakub'
'Císařová, Ivana'
'Štěpnička, Petr'
_publ_section_title
;
 Beyond phosphorus: synthesis, reactivity, coordination behaviour and
 catalytic properties of 1,1'-bis(diphenylstibino)ferrocene.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1198
_journal_page_last               1211
_journal_paper_doi               10.1039/d2dt03770j
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C54 H56 Cl4 Fe Ru2 Sb2, C H2 Cl2'
_chemical_formula_sum            'C55 H58 Cl6 Fe Ru2 Sb2'
_chemical_formula_weight         1433.20
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-11-11 deposited with the CCDC.	2022-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                104.707(2)
_cell_angle_beta                 92.922(2)
_cell_angle_gamma                108.949(2)
_cell_formula_units_Z            1
_cell_length_a                   9.2480(5)
_cell_length_b                   12.3490(7)
_cell_length_c                   12.7685(7)
_cell_measurement_reflns_used    9732
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.68
_cell_volume                     1319.74(13)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.10'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_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  0.0177
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25843
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.679
_exptl_absorpt_coefficient_mu    2.178
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_description       prism
_exptl_crystal_F_000             706
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.0109(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         6008
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0170
_refine_ls_R_factor_gt           0.0160
_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)+(0.0139P)²+1.0485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0380
_refine_ls_wR_factor_ref         0.0387
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5772
_reflns_number_total             6008
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03770j3.cif
_cod_data_source_block           ja2
_cod_depositor_comments
'Adding full bibliography for 7711945--7711966.cif.'
_cod_original_cell_volume        1319.73(13)
_cod_database_code               7711952
_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   0.526
_shelx_estimated_absorpt_t_max   0.677
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
Ru Ru 0.41447(2) 0.74528(2) 0.57390(2) 0.01084(4) Uani 1 1 d . . . . .
Fe Fe 0.500000 1.000000 1.000000 0.01573(7) Uani 1 2 d S . P . .
Sb1 Sb 0.41806(2) 0.71804(2) 0.76899(2) 0.01175(4) Uani 1 1 d . . . . .
Cl1 Cl 0.59862(5) 0.94106(4) 0.66652(3) 0.02645(9) Uani 1 1 d . . . . .
Cl2 Cl 0.63031(5) 0.67550(4) 0.55879(3) 0.02115(8) Uani 1 1 d . . . . .
C1 C 0.35909(17) 0.84414(14) 0.88789(12) 0.0155(3) Uani 1 1 d . . . . .
C2 C 0.33056(18) 0.94467(14) 0.86730(13) 0.0189(3) Uani 1 1 d . . . . .
H2 H 0.341461 0.967054 0.801436 0.023 Uiso 1 1 calc R U . . .
C3 C 0.28326(19) 1.00526(16) 0.96184(15) 0.0246(4) Uani 1 1 d . . . . .
H3 H 0.256706 1.074785 0.969935 0.030 Uiso 1 1 calc R U . . .
C4 C 0.28251(19) 0.94406(17) 1.04214(14) 0.0259(4) Uani 1 1 d . . . . .
H4 H 0.255113 0.965373 1.113214 0.031 Uiso 1 1 calc R U . . .
C5 C 0.33004(18) 0.84494(15) 0.99759(13) 0.0206(3) Uani 1 1 d . . . . .
H5 H 0.340650 0.789189 1.034068 0.025 Uiso 1 1 calc R U . . .
C11 C 0.24700(17) 0.55510(14) 0.77399(12) 0.0150(3) Uani 1 1 d . . . . .
C12 C 0.13928(19) 0.54892(15) 0.84748(13) 0.0197(3) Uani 1 1 d . . . . .
H12 H 0.144181 0.619046 0.902049 0.024 Uiso 1 1 calc R U . . .
C14 C 0.0169(2) 0.33748(16) 0.76085(15) 0.0254(4) Uani 1 1 d . . . . .
H14 H -0.061551 0.263542 0.756400 0.030 Uiso 1 1 calc R U . . .
C13 C 0.0253(2) 0.44040(16) 0.84069(14) 0.0241(3) Uani 1 1 d . . . . .
H13 H -0.047330 0.436516 0.890881 0.029 Uiso 1 1 calc R U . . .
C15 C 0.1226(2) 0.34260(15) 0.68797(14) 0.0233(3) Uani 1 1 d . . . . .
H15 H 0.117019 0.272147 0.633567 0.028 Uiso 1 1 calc R U . . .
C16 C 0.23716(19) 0.45096(15) 0.69423(13) 0.0188(3) Uani 1 1 d . . . . .
H16 H 0.309371 0.454106 0.643763 0.023 Uiso 1 1 calc R U . . .
C17 C 0.61638(18) 0.71159(14) 0.85502(12) 0.0155(3) Uani 1 1 d . . . . .
C18 C 0.76354(18) 0.76846(15) 0.83312(13) 0.0180(3) Uani 1 1 d . . . . .
H18 H 0.775575 0.803045 0.774159 0.022 Uiso 1 1 calc R U . . .
C19 C 0.89301(19) 0.77428(16) 0.89831(13) 0.0218(3) Uani 1 1 d . . . . .
H19 H 0.993576 0.812609 0.883470 0.026 Uiso 1 1 calc R U . . .
C20 C 0.8756(2) 0.72437(17) 0.98467(14) 0.0236(3) Uani 1 1 d . . . . .
H20 H 0.964325 0.729711 1.029459 0.028 Uiso 1 1 calc R U . . .
C21 C 0.7288(2) 0.66649(18) 1.00609(14) 0.0258(4) Uani 1 1 d . . . . .
H21 H 0.717255 0.631726 1.064936 0.031 Uiso 1 1 calc R U . . .
C22 C 0.59906(19) 0.65971(16) 0.94102(13) 0.0210(3) Uani 1 1 d . . . . .
H22 H 0.498637 0.619779 0.955091 0.025 Uiso 1 1 calc R U . . .
C31 C 0.36648(18) 0.70519(14) 0.39226(12) 0.0154(3) Uani 1 1 d . . . . .
C32 C 0.33989(18) 0.81081(14) 0.44200(12) 0.0169(3) Uani 1 1 d . . . . .
H32 H 0.387998 0.880751 0.420499 0.020 Uiso 1 1 calc R U . . .
C33 C 0.24124(18) 0.81467(15) 0.52470(13) 0.0186(3) Uani 1 1 d . . . . .
H33 H 0.228414 0.888038 0.559372 0.022 Uiso 1 1 calc R U . . .
C34 C 0.16275(18) 0.71146(16) 0.55563(13) 0.0191(3) Uani 1 1 d . . . . .
C35 C 0.19145(18) 0.60428(15) 0.50605(13) 0.0179(3) Uani 1 1 d . . . . .
H35 H 0.141440 0.533830 0.526277 0.022 Uiso 1 1 calc R U . . .
C36 C 0.29281(18) 0.60174(14) 0.42767(12) 0.0161(3) Uani 1 1 d . . . . .
H36 H 0.312848 0.530243 0.397640 0.019 Uiso 1 1 calc R U . . .
C37 C 0.4765(2) 0.69770(16) 0.30911(13) 0.0220(3) Uani 1 1 d . . . . .
H37 H 0.535705 0.648296 0.327031 0.026 Uiso 1 1 calc R U . . .
C38 C 0.5929(3) 0.8173(2) 0.3118(2) 0.0433(5) Uani 1 1 d . . . . .
H38A H 0.539762 0.865074 0.286807 0.065 Uiso 1 1 calc R U . . .
H38B H 0.668818 0.805048 0.263547 0.065 Uiso 1 1 calc R U . . .
H38C H 0.645839 0.859287 0.386779 0.065 Uiso 1 1 calc R U . . .
C39 C 0.3841(3) 0.6314(3) 0.19561(16) 0.0466(6) Uani 1 1 d . . . . .
H39A H 0.329002 0.679510 0.173477 0.070 Uiso 1 1 calc R U . . .
H39B H 0.309420 0.554661 0.197093 0.070 Uiso 1 1 calc R U . . .
H39C H 0.454469 0.617252 0.143204 0.070 Uiso 1 1 calc R U . . .
C40 C 0.0520(2) 0.71376(19) 0.63772(14) 0.0288(4) Uani 1 1 d . . . . .
H40A H 0.084908 0.793652 0.689897 0.043 Uiso 1 1 calc R U . . .
H40B H 0.050925 0.654975 0.677062 0.043 Uiso 1 1 calc R U . . .
H40C H -0.051956 0.694155 0.599694 0.043 Uiso 1 1 calc R U . . .
C1S C 1.0767(5) 1.0252(4) 0.4154(4) 0.0358(9) Uiso 0.5 1 d . . P . .
H1S H 1.155295 0.986447 0.413144 0.043 Uiso 0.5 1 d R U P . .
H2S H 1.131374 1.112743 0.438620 0.043 Uiso 0.5 1 d R U P . .
Cl1S Cl 0.95766(11) 0.98594(9) 0.51288(8) 0.03029(19) Uani 0.5 1 d . . P . .
Cl2S Cl 0.97383(11) 0.98249(9) 0.28252(8) 0.03238(19) Uani 0.5 1 d . . P . .
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'
Fe Fe 0.3463 0.8444 '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'
Sb Sb -0.5866 1.5461 '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
C36 Ru C35 37.75(6) . . ?
C36 Ru C33 80.48(6) . . ?
C35 Ru C33 67.79(6) . . ?
C36 Ru C32 67.37(6) . . ?
C35 Ru C32 79.86(6) . . ?
C33 Ru C32 38.02(6) . . ?
C36 Ru C34 68.47(6) . . ?
C35 Ru C34 37.93(6) . . ?
C33 Ru C34 37.42(6) . . ?
C32 Ru C34 67.98(6) . . ?
C36 Ru C31 38.01(6) . . ?
C35 Ru C31 68.23(6) . . ?
C33 Ru C31 67.92(6) . . ?
C32 Ru C31 36.77(6) . . ?
C34 Ru C31 80.81(6) . . ?
C36 Ru Cl1 152.49(4) . . ?
C35 Ru Cl1 159.06(5) . . ?
C33 Ru Cl1 93.67(5) . . ?
C32 Ru Cl1 91.48(4) . . ?
C34 Ru Cl1 121.13(5) . . ?
C31 Ru Cl1 114.96(4) . . ?
C36 Ru Cl2 88.25(4) . . ?
C35 Ru Cl2 113.55(5) . . ?
C33 Ru Cl2 157.44(4) . . ?
C32 Ru Cl2 119.46(4) . . ?
C34 Ru Cl2 151.23(5) . . ?
C31 Ru Cl2 91.22(4) . . ?
Cl1 Ru Cl2 87.336(16) . . ?
C36 Ru Sb1 123.25(4) . . ?
C35 Ru Sb1 95.64(4) . . ?
C33 Ru Sb1 115.98(4) . . ?
C32 Ru Sb1 153.36(4) . . ?
C34 Ru Sb1 92.26(4) . . ?
C31 Ru Sb1 161.25(4) . . ?
Cl1 Ru Sb1 83.553(11) . . ?
Cl2 Ru Sb1 86.541(10) . . ?
C5 Fe C5 180.0 2_677 . ?
C5 Fe C4 40.86(7) 2_677 2_677 ?
C5 Fe C4 139.14(7) . 2_677 ?
C5 Fe C4 139.14(7) 2_677 . ?
C5 Fe C4 40.86(7) . . ?
C4 Fe C4 180.0 2_677 . ?
C5 Fe C1 138.89(6) 2_677 . ?
C5 Fe C1 41.11(6) . . ?
C4 Fe C1 111.28(6) 2_677 . ?
C4 Fe C1 68.72(6) . . ?
C5 Fe C1 41.11(6) 2_677 2_677 ?
C5 Fe C1 138.89(6) . 2_677 ?
C4 Fe C1 68.72(6) 2_677 2_677 ?
C4 Fe C1 111.28(6) . 2_677 ?
C1 Fe C1 180.00(8) . 2_677 ?
C5 Fe C2 68.56(7) 2_677 2_677 ?
C5 Fe C2 111.44(7) . 2_677 ?
C4 Fe C2 68.04(7) 2_677 2_677 ?
C4 Fe C2 111.96(7) . 2_677 ?
C1 Fe C2 139.28(6) . 2_677 ?
C1 Fe C2 40.72(6) 2_677 2_677 ?
C5 Fe C2 111.44(7) 2_677 . ?
C5 Fe C2 68.56(7) . . ?
C4 Fe C2 111.96(7) 2_677 . ?
C4 Fe C2 68.04(7) . . ?
C1 Fe C2 40.72(6) . . ?
C1 Fe C2 139.28(6) 2_677 . ?
C2 Fe C2 180.0 2_677 . ?
C5 Fe C3 68.38(7) 2_677 2_677 ?
C5 Fe C3 111.62(7) . 2_677 ?
C4 Fe C3 40.33(8) 2_677 2_677 ?
C4 Fe C3 139.67(8) . 2_677 ?
C1 Fe C3 111.64(6) . 2_677 ?
C1 Fe C3 68.36(6) 2_677 2_677 ?
C2 Fe C3 40.29(7) 2_677 2_677 ?
C2 Fe C3 139.71(7) . 2_677 ?
C5 Fe C3 111.62(7) 2_677 . ?
C5 Fe C3 68.38(7) . . ?
C4 Fe C3 139.67(8) 2_677 . ?
C4 Fe C3 40.33(8) . . ?
C1 Fe C3 68.36(6) . . ?
C1 Fe C3 111.64(6) 2_677 . ?
C2 Fe C3 139.71(6) 2_677 . ?
C2 Fe C3 40.29(7) . . ?
C3 Fe C3 180.0 2_677 . ?
C1 Sb1 C17 101.74(6) . . ?
C1 Sb1 C11 100.93(6) . . ?
C17 Sb1 C11 101.03(6) . . ?
C1 Sb1 Ru 115.65(4) . . ?
C17 Sb1 Ru 122.15(4) . . ?
C11 Sb1 Ru 112.37(4) . . ?
C2 C1 C5 106.98(14) . . ?
C2 C1 Fe 69.69(9) . . ?
C5 C1 Fe 68.67(9) . . ?
C2 C1 Sb1 123.50(11) . . ?
C5 C1 Sb1 129.41(12) . . ?
Fe C1 Sb1 129.64(7) . . ?
C3 C2 C1 108.56(15) . . ?
C3 C2 Fe 70.05(9) . . ?
C1 C2 Fe 69.59(9) . . ?
C3 C2 H2 125.7 . . ?
C1 C2 H2 125.7 . . ?
Fe C2 H2 126.2 . . ?
C4 C3 C2 108.21(15) . . ?
C4 C3 Fe 69.36(10) . . ?
C2 C3 Fe 69.66(9) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Fe C3 H3 126.7 . . ?
C3 C4 C5 108.14(15) . . ?
C3 C4 Fe 70.31(10) . . ?
C5 C4 Fe 69.01(9) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe C4 H4 126.3 . . ?
C4 C5 C1 108.10(16) . . ?
C4 C5 Fe 70.13(10) . . ?
C1 C5 Fe 70.22(9) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Fe C5 H5 125.3 . . ?
C16 C11 C12 118.93(15) . . ?
C16 C11 Sb1 117.25(11) . . ?
C12 C11 Sb1 123.68(12) . . ?
C13 C12 C11 120.09(16) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C15 C14 C13 120.04(16) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C12 C13 C14 120.33(16) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C14 C15 C16 119.99(16) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 120.62(15) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
C18 C17 C22 120.07(14) . . ?
C18 C17 Sb1 120.41(11) . . ?
C22 C17 Sb1 119.23(11) . . ?
C17 C18 C19 119.56(15) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 120.27(15) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 120.32(15) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C22 119.76(16) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C17 120.02(15) . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
C32 C31 C36 117.86(14) . . ?
C32 C31 C37 123.20(15) . . ?
C36 C31 C37 118.82(14) . . ?
C32 C31 Ru 70.85(9) . . ?
C36 C31 Ru 68.54(8) . . ?
C37 C31 Ru 128.72(11) . . ?
C31 C32 C33 120.93(15) . . ?
C31 C32 Ru 72.37(9) . . ?
C33 C32 Ru 69.74(9) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
Ru C32 H32 131.2 . . ?
C34 C33 C32 121.20(15) . . ?
C34 C33 Ru 72.64(9) . . ?
C32 C33 Ru 72.25(9) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
Ru C33 H33 127.9 . . ?
C33 C34 C35 117.81(14) . . ?
C33 C34 C40 121.22(16) . . ?
C35 C34 C40 120.97(16) . . ?
C33 C34 Ru 69.94(9) . . ?
C35 C34 Ru 69.69(9) . . ?
C40 C34 Ru 132.12(11) . . ?
C36 C35 C34 120.87(15) . . ?
C36 C35 Ru 70.67(9) . . ?
C34 C35 Ru 72.38(9) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
Ru C35 H35 130.0 . . ?
C35 C36 C31 121.21(14) . . ?
C35 C36 Ru 71.58(9) . . ?
C31 C36 Ru 73.45(9) . . ?
C35 C36 H36 119.4 . . ?
C31 C36 H36 119.4 . . ?
Ru C36 H36 127.7 . . ?
C38 C37 C31 113.81(16) . . ?
C38 C37 C39 111.75(18) . . ?
C31 C37 C39 109.38(15) . . ?
C38 C37 H37 107.2 . . ?
C31 C37 H37 107.2 . . ?
C39 C37 H37 107.2 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C34 C40 H40A 109.5 . . ?
C34 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C34 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Cl1S C1S Cl1S 18.85(15) 2_776 . ?
Cl1S C1S Cl2S 132.0(4) 2_776 . ?
Cl1S C1S Cl2S 113.2(2) . . ?
Cl1S C1S H1S 97.6 2_776 . ?
Cl1S C1S H1S 108.8 . . ?
Cl2S C1S H1S 108.8 . . ?
Cl1S C1S H2S 99.4 2_776 . ?
Cl1S C1S H2S 109.0 . . ?
Cl2S C1S H2S 109.1 . . ?
H1S C1S H2S 107.9 . . ?
Cl1S Cl1S C1S 139.0(3) 2_776 2_776 ?
Cl1S Cl1S C1S 22.19(17) 2_776 . ?
C1S Cl1S C1S 161.15(15) 2_776 . ?
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
Ru C36 2.1689(15) . ?
Ru C35 2.1807(15) . ?
Ru C33 2.1811(15) . ?
Ru C32 2.2143(15) . ?
Ru C34 2.2162(15) . ?
Ru C31 2.2339(15) . ?
Ru Cl1 2.4110(4) . ?
Ru Cl2 2.4158(4) . ?
Ru Sb1 2.5968(2) . ?
Fe C5 2.0368(17) 2_677 ?
Fe C5 2.0368(17) . ?
Fe C4 2.0516(17) 2_677 ?
Fe C4 2.0516(17) . ?
Fe C1 2.0576(15) . ?
Fe C1 2.0576(15) 2_677 ?
Fe C2 2.0589(15) 2_677 ?
Fe C2 2.0589(15) . ?
Fe C3 2.0640(16) 2_677 ?
Fe C3 2.0641(16) . ?
Sb1 C1 2.1125(15) . ?
Sb1 C17 2.1239(15) . ?
Sb1 C11 2.1363(15) . ?
C1 C2 1.432(2) . ?
C1 C5 1.438(2) . ?
C2 C3 1.420(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.419(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.427(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C11 C16 1.396(2) . ?
C11 C12 1.400(2) . ?
C12 C13 1.389(2) . ?
C12 H12 0.9500 . ?
C14 C15 1.381(3) . ?
C14 C13 1.389(3) . ?
C14 H14 0.9500 . ?
C13 H13 0.9500 . ?
C15 C16 1.392(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.393(2) . ?
C17 C22 1.397(2) . ?
C18 C19 1.394(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.391(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.391(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C31 C32 1.403(2) . ?
C31 C36 1.435(2) . ?
C31 C37 1.514(2) . ?
C32 C33 1.432(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.411(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.429(2) . ?
C34 C40 1.504(2) . ?
C35 C36 1.407(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.510(3) . ?
C37 C39 1.522(3) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C1S Cl1S 1.012(5) 2_776 ?
C1S Cl1S 1.760(5) . ?
C1S Cl2S 1.765(5) . ?
C1S H1S 0.9897 . ?
C1S H2S 0.9897 . ?
Cl1S Cl1S 0.8658(18) 2_776 ?
