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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/7/71/19/7711959.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_7711959
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         'C44 H43 Cl Fe Ru Sb2'
_chemical_formula_sum            'C44 H43 Cl Fe Ru Sb2'
_chemical_formula_weight         1007.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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
;
2022-11-11 deposited with the CCDC.	2022-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.336(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6926(6)
_cell_length_b                   30.7225(15)
_cell_length_c                   11.8129(6)
_cell_measurement_reflns_used    9423
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.79
_cell_volume                     3735.0(3)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Instrument Service vV6.2.1'
_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 0.993
_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  0.0300
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            116841
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.618
_diffrn_reflns_theta_min         2.365
_exptl_absorpt_coefficient_mu    2.311
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS-2014/5 - Bruker AXS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_description       bar
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         8630
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0198
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0113P)²+5.0777P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0400
_refine_ls_wR_factor_ref         0.0410
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7965
_reflns_number_total             8630
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03770j3.cif
_cod_data_source_block           mo_js332
_cod_depositor_comments
'Adding full bibliography for 7711945--7711966.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7711959
_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   0.655
_shelx_estimated_absorpt_t_max   0.874
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Sb1 Sb 0.86116(2) 0.33523(2) 0.39916(2) 0.01223(3) Uani 1 1 d . . . . .
Sb2 Sb 0.53998(2) 0.37610(2) 0.15434(2) 0.01312(3) Uani 1 1 d . . . . .
Ru Ru 0.72946(2) 0.40509(2) 0.36386(2) 0.01272(4) Uani 1 1 d . . . . .
Fe Fe 0.59361(3) 0.25530(2) 0.21958(3) 0.01240(6) Uani 1 1 d . . . . .
Cl Cl 0.62104(5) 0.36572(2) 0.47068(5) 0.02089(10) Uani 1 1 d . . . . .
C1 C 0.77951(19) 0.27243(6) 0.35016(19) 0.0138(4) Uani 1 1 d . . . . .
C2 C 0.7155(2) 0.25097(7) 0.41174(19) 0.0161(4) Uani 1 1 d . . . . .
H2 H 0.6998 0.2628 0.4774 0.019 Uiso 1 1 calc R U . . .
C3 C 0.6793(2) 0.20864(7) 0.3572(2) 0.0183(4) Uani 1 1 d . . . . .
H3 H 0.6357 0.1873 0.3806 0.022 Uiso 1 1 calc R U . . .
C4 C 0.7195(2) 0.20379(7) 0.2620(2) 0.0185(4) Uani 1 1 d . . . . .
H4 H 0.7070 0.1788 0.2102 0.022 Uiso 1 1 calc R U . . .
C5 C 0.7819(2) 0.24302(7) 0.2579(2) 0.0169(4) Uani 1 1 d . . . . .
H5 H 0.8189 0.2487 0.2031 0.020 Uiso 1 1 calc R U . . .
C6 C 0.48230(19) 0.30958(7) 0.12987(19) 0.0152(4) Uani 1 1 d . . . . .
C7 C 0.43061(19) 0.28617(7) 0.2005(2) 0.0189(4) Uani 1 1 d . . . . .
H7 H 0.4182 0.2975 0.2687 0.023 Uiso 1 1 calc R U . . .
C8 C 0.4011(2) 0.24300(7) 0.1508(2) 0.0228(5) Uani 1 1 d . . . . .
H8 H 0.3647 0.2207 0.1795 0.027 Uiso 1 1 calc R U . . .
C9 C 0.4356(2) 0.23905(7) 0.0512(2) 0.0224(5) Uani 1 1 d . . . . .
H9 H 0.4268 0.2136 0.0019 0.027 Uiso 1 1 calc R U . . .
C10 C 0.4856(2) 0.27986(7) 0.03784(19) 0.0181(4) Uani 1 1 d . . . . .
H10 H 0.5160 0.2863 -0.0219 0.022 Uiso 1 1 calc R U . . .
C11 C 0.9830(2) 0.33233(7) 0.3105(2) 0.0171(4) Uani 1 1 d . . . . .
C12 C 0.9209(2) 0.32872(7) 0.1765(2) 0.0216(4) Uani 1 1 d . . . . .
H12 H 0.8290 0.3259 0.1303 0.026 Uiso 1 1 calc R U . . .
C13 C 0.9922(2) 0.32926(8) 0.1104(2) 0.0275(5) Uani 1 1 d . . . . .
H13 H 0.9497 0.3257 0.0197 0.033 Uiso 1 1 calc R U . . .
C14 C 1.1254(2) 0.33503(8) 0.1770(2) 0.0278(5) Uani 1 1 d . . . . .
H14 H 1.1741 0.3362 0.1317 0.033 Uiso 1 1 calc R U . . .
C15 C 1.1874(2) 0.33906(8) 0.3090(2) 0.0264(5) Uani 1 1 d . . . . .
H15 H 1.2789 0.3431 0.3544 0.032 Uiso 1 1 calc R U . . .
C16 C 1.1169(2) 0.33724(7) 0.3762(2) 0.0205(4) Uani 1 1 d . . . . .
H16 H 1.1606 0.3394 0.4674 0.025 Uiso 1 1 calc R U . . .
C17 C 0.99072(19) 0.32013(7) 0.59561(19) 0.0161(4) Uani 1 1 d . . . . .
C18 C 0.9738(2) 0.34227(7) 0.6894(2) 0.0206(4) Uani 1 1 d . . . . .
H18 H 0.9092 0.3642 0.6648 0.025 Uiso 1 1 calc R U . . .
C19 C 1.0511(2) 0.33237(8) 0.8191(2) 0.0250(5) Uani 1 1 d . . . . .
H19 H 1.0400 0.3479 0.8828 0.030 Uiso 1 1 calc R U . . .
C20 C 1.1434(2) 0.30012(8) 0.8547(2) 0.0265(5) Uani 1 1 d . . . . .
H20 H 1.1959 0.2933 0.9431 0.032 Uiso 1 1 calc R U . . .
C21 C 1.1600(2) 0.27771(8) 0.7623(2) 0.0278(5) Uani 1 1 d . . . . .
H21 H 1.2239 0.2555 0.7873 0.033 Uiso 1 1 calc R U . . .
C22 C 1.0834(2) 0.28750(7) 0.6322(2) 0.0222(5) Uani 1 1 d . . . . .
H22 H 1.0947 0.2718 0.5689 0.027 Uiso 1 1 calc R U . . .
C23 C 0.5338(2) 0.38434(7) -0.0288(2) 0.0183(4) Uani 1 1 d . . . . .
C24 C 0.4268(2) 0.37188(7) -0.1441(2) 0.0231(5) Uani 1 1 d . . . . .
H24 H 0.3536 0.3588 -0.1432 0.028 Uiso 1 1 calc R U . . .
C25 C 0.4274(3) 0.37859(8) -0.2608(2) 0.0318(6) Uani 1 1 d . . . . .
H25 H 0.3540 0.3705 -0.3391 0.038 Uiso 1 1 calc R U . . .
C26 C 0.5342(3) 0.39696(8) -0.2628(2) 0.0362(6) Uani 1 1 d . . . . .
H26 H 0.5342 0.4013 -0.3425 0.043 Uiso 1 1 calc R U . . .
C27 C 0.6406(3) 0.40891(8) -0.1498(3) 0.0335(6) Uani 1 1 d . . . . .
H27 H 0.7140 0.4216 -0.1513 0.040 Uiso 1 1 calc R U . . .
C28 C 0.6407(2) 0.40247(7) -0.0327(2) 0.0248(5) Uani 1 1 d . . . . .
H28 H 0.7148 0.4106 0.0452 0.030 Uiso 1 1 calc R U . . .
C29 C 0.3616(2) 0.40818(7) 0.1172(2) 0.0196(4) Uani 1 1 d . . . . .
C30 C 0.3449(2) 0.41726(8) 0.2240(2) 0.0296(5) Uani 1 1 d . . . . .
H30 H 0.4087 0.4079 0.3068 0.035 Uiso 1 1 calc R U . . .
C31 C 0.2364(3) 0.43972(9) 0.2115(3) 0.0366(6) Uani 1 1 d . . . . .
H31 H 0.2260 0.4453 0.2852 0.044 Uiso 1 1 calc R U . . .
C32 C 0.1438(3) 0.45393(9) 0.0920(3) 0.0381(6) Uani 1 1 d . . . . .
H32 H 0.0693 0.4692 0.0830 0.046 Uiso 1 1 calc R U . . .
C33 C 0.1599(3) 0.44582(9) -0.0132(3) 0.0388(6) Uani 1 1 d . . . . .
H33 H 0.0966 0.4558 -0.0953 0.047 Uiso 1 1 calc R U . . .
C34 C 0.2680(2) 0.42305(8) -0.0016(2) 0.0305(5) Uani 1 1 d . . . . .
H34 H 0.2776 0.4177 -0.0758 0.037 Uiso 1 1 calc R U . . .
C35 C 0.6955(2) 0.47165(7) 0.4053(2) 0.0216(5) Uani 1 1 d . . . . .
C36 C 0.7171(2) 0.47209(7) 0.2962(2) 0.0212(4) Uani 1 1 d . . . . .
C37 C 0.8452(2) 0.45514(7) 0.3352(2) 0.0207(4) Uani 1 1 d . . . . .
C38 C 0.9034(2) 0.44566(7) 0.4709(2) 0.0216(5) Uani 1 1 d . . . . .
C39 C 0.8112(2) 0.45511(7) 0.5133(2) 0.0225(5) Uani 1 1 d . . . . .
C40 C 0.5819(3) 0.49017(8) 0.4138(3) 0.0349(6) Uani 1 1 d . . . . .
H40A H 0.6039 0.5193 0.4522 0.052 Uiso 1 1 calc R U . . .
H40B H 0.5598 0.4713 0.4673 0.052 Uiso 1 1 calc R U . . .
H40C H 0.5074 0.4922 0.3274 0.052 Uiso 1 1 calc R U . . .
C41 C 0.6267(3) 0.49198(8) 0.1687(2) 0.0299(5) Uani 1 1 d . . . . .
H41A H 0.5368 0.4847 0.1462 0.045 Uiso 1 1 calc R U . . .
H41B H 0.6467 0.4806 0.1026 0.045 Uiso 1 1 calc R U . . .
H41C H 0.6376 0.5237 0.1740 0.045 Uiso 1 1 calc R U . . .
C42 C 0.9185(2) 0.45573(8) 0.2597(3) 0.0299(5) Uani 1 1 d . . . . .
H42A H 0.8583 0.4621 0.1693 0.045 Uiso 1 1 calc R U . . .
H42B H 0.9590 0.4273 0.2662 0.045 Uiso 1 1 calc R U . . .
H42C H 0.9859 0.4782 0.2943 0.045 Uiso 1 1 calc R U . . .
C43 C 1.0441(2) 0.43354(8) 0.5532(3) 0.0304(5) Uani 1 1 d . . . . .
H43A H 1.0977 0.4599 0.5757 0.046 Uiso 1 1 calc R U . . .
H43B H 1.0710 0.4136 0.5055 0.046 Uiso 1 1 calc R U . . .
H43C H 1.0550 0.4193 0.6320 0.046 Uiso 1 1 calc R U . . .
C44 C 0.8275(3) 0.45130(8) 0.6466(2) 0.0330(6) Uani 1 1 d . . . . .
H44A H 0.9117 0.4378 0.7030 0.049 Uiso 1 1 calc R U . . .
H44B H 0.7577 0.4332 0.6449 0.049 Uiso 1 1 calc R U . . .
H44C H 0.8239 0.4803 0.6792 0.049 Uiso 1 1 calc R U . . .
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
C1 Sb1 C11 98.51(8) . . ?
C1 Sb1 C17 95.43(8) . . ?
C11 Sb1 C17 103.28(8) . . ?
C1 Sb1 Ru 124.34(5) . . ?
C11 Sb1 Ru 116.47(6) . . ?
C17 Sb1 Ru 114.91(6) . . ?
C6 Sb2 C23 96.87(8) . . ?
C6 Sb2 C29 101.41(8) . . ?
C23 Sb2 C29 100.05(8) . . ?
C6 Sb2 Ru 122.39(5) . . ?
C23 Sb2 Ru 122.06(6) . . ?
C29 Sb2 Ru 110.22(6) . . ?
C37 Ru C35 64.27(8) . . ?
C37 Ru C36 38.50(8) . . ?
C35 Ru C36 38.09(8) . . ?
C37 Ru C39 64.15(8) . . ?
C35 Ru C39 38.50(9) . . ?
C36 Ru C39 64.03(8) . . ?
C37 Ru C38 38.46(8) . . ?
C35 Ru C38 63.73(8) . . ?
C36 Ru C38 63.91(8) . . ?
C39 Ru C38 37.68(8) . . ?
C37 Ru Cl 157.86(6) . . ?
C35 Ru Cl 98.70(6) . . ?
C36 Ru Cl 133.00(6) . . ?
C39 Ru Cl 93.72(6) . . ?
C38 Ru Cl 122.57(6) . . ?
C37 Ru Sb1 104.31(6) . . ?
C35 Ru Sb1 155.39(6) . . ?
C36 Ru Sb1 141.19(6) . . ?
C39 Ru Sb1 117.34(6) . . ?
C38 Ru Sb1 93.49(6) . . ?
Cl Ru Sb1 85.509(14) . . ?
C37 Ru Sb2 114.19(6) . . ?
C35 Ru Sb2 112.01(6) . . ?
C36 Ru Sb2 95.54(6) . . ?
C39 Ru Sb2 149.97(6) . . ?
C38 Ru Sb2 152.53(6) . . ?
Cl Ru Sb2 84.616(14) . . ?
Sb1 Ru Sb2 92.475(7) . . ?
C2 Fe C8 119.39(9) . . ?
C2 Fe C9 155.06(9) . . ?
C8 Fe C9 40.83(9) . . ?
C2 Fe C3 40.94(8) . . ?
C8 Fe C3 102.72(9) . . ?
C9 Fe C3 118.83(9) . . ?
C2 Fe C7 106.06(9) . . ?
C8 Fe C7 40.92(9) . . ?
C9 Fe C7 68.82(9) . . ?
C3 Fe C7 119.63(9) . . ?
C2 Fe C1 40.98(8) . . ?
C8 Fe C1 157.87(9) . . ?
C9 Fe C1 161.20(9) . . ?
C3 Fe C1 68.64(8) . . ?
C7 Fe C1 124.38(8) . . ?
C2 Fe C10 161.99(8) . . ?
C8 Fe C10 68.58(9) . . ?
C9 Fe C10 40.82(9) . . ?
C3 Fe C10 156.87(9) . . ?
C7 Fe C10 68.56(9) . . ?
C1 Fe C10 126.89(8) . . ?
C2 Fe C4 68.64(8) . . ?
C8 Fe C4 118.91(9) . . ?
C9 Fe C4 105.24(9) . . ?
C3 Fe C4 40.51(9) . . ?
C7 Fe C4 155.12(9) . . ?
C1 Fe C4 68.46(8) . . ?
C10 Fe C4 123.58(9) . . ?
C2 Fe C5 68.46(8) . . ?
C8 Fe C5 156.68(9) . . ?
C9 Fe C5 123.38(9) . . ?
C3 Fe C5 68.05(8) . . ?
C7 Fe C5 162.25(9) . . ?
C1 Fe C5 40.60(8) . . ?
C10 Fe C5 111.14(9) . . ?
C4 Fe C5 40.40(8) . . ?
C2 Fe C6 124.16(8) . . ?
C8 Fe C6 68.74(8) . . ?
C9 Fe C6 68.80(8) . . ?
C3 Fe C6 157.83(8) . . ?
C7 Fe C6 40.79(8) . . ?
C1 Fe C6 111.28(8) . . ?
C10 Fe C6 40.74(8) . . ?
C4 Fe C6 161.53(8) . . ?
C5 Fe C6 127.32(8) . . ?
C5 C1 C2 107.56(17) . . ?
C5 C1 Fe 70.16(11) . . ?
C2 C1 Fe 68.89(11) . . ?
C5 C1 Sb1 128.25(15) . . ?
C2 C1 Sb1 124.12(14) . . ?
Fe C1 Sb1 128.46(10) . . ?
C3 C2 C1 107.81(18) . . ?
C3 C2 Fe 69.77(11) . . ?
C1 C2 Fe 70.13(11) . . ?
C3 C2 H2 126.1 . . ?
C1 C2 H2 126.1 . . ?
Fe C2 H2 125.6 . . ?
C4 C3 C2 108.43(18) . . ?
C4 C3 Fe 70.37(12) . . ?
C2 C3 Fe 69.30(11) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe C3 H3 126.1 . . ?
C3 C4 C5 107.84(18) . . ?
C3 C4 Fe 69.12(12) . . ?
C5 C4 Fe 70.03(12) . . ?
C3 C4 H4 126.1 . . ?
C5 C4 H4 126.1 . . ?
Fe C4 H4 126.3 . . ?
C4 C5 C1 108.36(18) . . ?
C4 C5 Fe 69.58(12) . . ?
C1 C5 Fe 69.24(11) . . ?
C4 C5 H5 125.8 . . ?
C1 C5 H5 125.8 . . ?
Fe C5 H5 126.9 . . ?
C7 C6 C10 106.97(18) . . ?
C7 C6 Fe 68.56(11) . . ?
C10 C6 Fe 68.83(11) . . ?
C7 C6 Sb2 126.62(15) . . ?
C10 C6 Sb2 126.40(15) . . ?
Fe C6 Sb2 128.46(10) . . ?
C8 C7 C6 108.28(19) . . ?
C8 C7 Fe 69.14(12) . . ?
C6 C7 Fe 70.64(12) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Fe C7 H7 125.9 . . ?
C9 C8 C7 108.25(19) . . ?
C9 C8 Fe 69.60(12) . . ?
C7 C8 Fe 69.93(12) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
Fe C8 H8 126.2 . . ?
C8 C9 C10 108.05(19) . . ?
C8 C9 Fe 69.58(12) . . ?
C10 C9 Fe 70.21(12) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
Fe C9 H9 125.8 . . ?
C9 C10 C6 108.45(19) . . ?
C9 C10 Fe 68.97(12) . . ?
C6 C10 Fe 70.44(11) . . ?
C9 C10 H10 125.8 . . ?
C6 C10 H10 125.8 . . ?
Fe C10 H10 126.4 . . ?
C16 C11 C12 119.0(2) . . ?
C16 C11 Sb1 124.10(16) . . ?
C12 C11 Sb1 116.74(15) . . ?
C13 C12 C11 120.6(2) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C12 119.8(2) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 120.1(2) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.4(2) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 120.2(2) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C22 C17 C18 119.40(19) . . ?
C22 C17 Sb1 122.85(15) . . ?
C18 C17 Sb1 117.59(15) . . ?
C17 C18 C19 120.3(2) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 119.9(2) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.1(2) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 120.4(2) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 119.8(2) . . ?
C17 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C28 C23 C24 118.8(2) . . ?
C28 C23 Sb2 118.72(16) . . ?
C24 C23 Sb2 122.52(16) . . ?
C23 C24 C25 120.0(2) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 120.4(2) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C25 120.0(2) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.0(2) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C23 C28 C27 120.8(2) . . ?
C23 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C34 C29 C30 117.9(2) . . ?
C34 C29 Sb2 125.45(17) . . ?
C30 C29 Sb2 116.44(16) . . ?
C31 C30 C29 121.1(2) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C32 C31 C30 120.0(3) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C33 C32 C31 119.5(2) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C33 C34 120.8(2) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C29 C34 C33 120.6(2) . . ?
C29 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C36 C35 C39 108.03(19) . . ?
C36 C35 C40 127.0(2) . . ?
C39 C35 C40 124.5(2) . . ?
C36 C35 Ru 71.17(12) . . ?
C39 C35 Ru 70.98(12) . . ?
C40 C35 Ru 129.43(16) . . ?
C35 C36 C37 108.1(2) . . ?
C35 C36 C41 124.7(2) . . ?
C37 C36 C41 126.9(2) . . ?
C35 C36 Ru 70.74(12) . . ?
C37 C36 Ru 70.39(12) . . ?
C41 C36 Ru 130.06(16) . . ?
C36 C37 C38 107.42(19) . . ?
C36 C37 C42 127.2(2) . . ?
C38 C37 C42 124.2(2) . . ?
C36 C37 Ru 71.11(12) . . ?
C38 C37 Ru 71.64(12) . . ?
C42 C37 Ru 132.24(15) . . ?
C39 C38 C37 108.3(2) . . ?
C39 C38 C43 127.1(2) . . ?
C37 C38 C43 124.1(2) . . ?
C39 C38 Ru 70.66(12) . . ?
C37 C38 Ru 69.90(12) . . ?
C43 C38 Ru 131.18(15) . . ?
C38 C39 C35 108.12(19) . . ?
C38 C39 C44 128.0(2) . . ?
C35 C39 C44 123.8(2) . . ?
C38 C39 Ru 71.66(12) . . ?
C35 C39 Ru 70.52(12) . . ?
C44 C39 Ru 125.58(16) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
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
Sb1 C1 2.108(2) . ?
Sb1 C11 2.133(2) . ?
Sb1 C17 2.135(2) . ?
Sb1 Ru 2.5577(2) . ?
Sb2 C6 2.128(2) . ?
Sb2 C23 2.145(2) . ?
Sb2 C29 2.156(2) . ?
Sb2 Ru 2.5735(2) . ?
Ru C37 2.178(2) . ?
Ru C35 2.182(2) . ?
Ru C36 2.188(2) . ?
Ru C39 2.188(2) . ?
Ru C38 2.202(2) . ?
Ru Cl 2.4861(5) . ?
Fe C2 2.032(2) . ?
Fe C8 2.033(2) . ?
Fe C9 2.033(2) . ?
Fe C3 2.039(2) . ?
Fe C7 2.043(2) . ?
Fe C1 2.049(2) . ?
Fe C10 2.049(2) . ?
Fe C4 2.055(2) . ?
Fe C5 2.061(2) . ?
Fe C6 2.071(2) . ?
C1 C5 1.426(3) . ?
C1 C2 1.429(3) . ?
C2 C3 1.424(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.417(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.421(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.434(3) . ?
C6 C10 1.434(3) . ?
C7 C8 1.425(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.418(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.424(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.387(3) . ?
C11 C12 1.398(3) . ?
C12 C13 1.387(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.386(3) . ?
C17 C18 1.392(3) . ?
C18 C19 1.394(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.376(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.389(3) . ?
C23 C24 1.396(3) . ?
C24 C25 1.397(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.374(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.396(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.384(3) . ?
C29 C30 1.394(3) . ?
C30 C31 1.388(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.380(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.365(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.394(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.426(3) . ?
C35 C39 1.441(3) . ?
C35 C40 1.492(3) . ?
C36 C37 1.440(3) . ?
C36 C41 1.498(3) . ?
C37 C38 1.443(3) . ?
C37 C42 1.502(3) . ?
C38 C39 1.418(3) . ?
C38 C43 1.507(3) . ?
C39 C44 1.499(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
