#------------------------------------------------------------------------------
#$Date: 2024-04-05 03:07:11 +0300 (Fri, 05 Apr 2024) $
#$Revision: 291034 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/30/7063027.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_7063027
loop_
_publ_author_name
'Antala, Jakub'
'Schulz, Jiří'
'Císařová, Ivana'
'Štěpnička, Petr'
_publ_section_title
;
 Synthesis, reactivity and coordination behaviour of a ferrocene
 phosphinostibine and intramolecular interactions in its P(v) and Sb(v)
 derivatives
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5107
_journal_page_last               5119
_journal_paper_doi               10.1039/D4NJ00349G
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C44 H54 Cl Fe P Ru Sb, F6 P, C2 H4 Cl2'
_chemical_formula_sum            'C46 H58 Cl3 F6 Fe P2 Ru Sb'
_chemical_formula_weight         1171.88
_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
;
2023-12-20 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.5020(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3150(4)
_cell_length_b                   15.3071(7)
_cell_length_c                   28.3613(11)
_cell_measurement_reflns_used    9621
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.55
_cell_volume                     4870.1(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo with PHOTON III'
_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  0.0299
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            64011
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         1.815
_exptl_absorpt_coefficient_mu    1.436
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_description       prism
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.907
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         11139
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0288
_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)+(0.0268P)²+6.0545P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0676
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9962
_reflns_number_total             11139
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj00349g3.cif
_cod_data_source_block           ja16_sq
_cod_depositor_comments
'Adding full bibliography for 7063018--7063034.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7063027
_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   0.743
_shelx_estimated_absorpt_t_max   0.882
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
Ru Ru 0.69526(2) 0.30252(2) 0.36920(2) 0.02307(5) Uani 1 1 d . . . . .
Cl Cl 0.76522(5) 0.34542(4) 0.44949(2) 0.03183(13) Uani 1 1 d . . . . .
Fe Fe 1.04061(3) 0.46734(2) 0.40651(2) 0.02704(8) Uani 1 1 d . . . . .
Sb Sb 0.72093(2) 0.47024(2) 0.35810(2) 0.02379(5) Uani 1 1 d . . . . .
P P 0.89655(5) 0.27526(4) 0.35655(2) 0.02376(12) Uani 1 1 d . . . . .
C1 C 0.88107(19) 0.52875(16) 0.38910(8) 0.0272(5) Uani 1 1 d . . . . .
C2 C 0.9218(2) 0.53923(17) 0.43879(8) 0.0295(5) Uani 1 1 d . . . . .
H2 H 0.8811 0.5205 0.4642 0.035 Uiso 1 1 calc R U . . .
C3 C 1.0339(2) 0.58259(18) 0.44334(9) 0.0334(5) Uani 1 1 d . . . . .
H3 H 1.0806 0.5982 0.4724 0.040 Uiso 1 1 calc R U . . .
C4 C 1.0640(2) 0.59851(19) 0.39704(9) 0.0351(6) Uani 1 1 d . . . . .
H4 H 1.1343 0.6265 0.3898 0.042 Uiso 1 1 calc R U . . .
C5 C 0.9703(2) 0.56510(18) 0.36338(8) 0.0307(5) Uani 1 1 d . . . . .
H5 H 0.9675 0.5667 0.3298 0.037 Uiso 1 1 calc R U . . .
C6 C 1.01958(19) 0.33979(17) 0.38646(8) 0.0271(5) Uani 1 1 d . . . . .
C7 C 1.0547(2) 0.34668(18) 0.43700(9) 0.0311(5) Uani 1 1 d . . . . .
H7 H 1.0106 0.3260 0.4610 0.037 Uiso 1 1 calc R U . . .
C8 C 1.1667(2) 0.38971(19) 0.44461(9) 0.0361(6) Uani 1 1 d . . . . .
H8 H 1.2107 0.4023 0.4747 0.043 Uiso 1 1 calc R U . . .
C9 C 1.2017(2) 0.4108(2) 0.39989(10) 0.0377(6) Uani 1 1 d . . . . .
H9 H 1.2729 0.4402 0.3948 0.045 Uiso 1 1 calc R U . . .
C10 C 1.1120(2) 0.38012(18) 0.36396(9) 0.0323(6) Uani 1 1 d . . . . .
H10 H 1.1131 0.3855 0.3306 0.039 Uiso 1 1 calc R U . . .
C11 C 0.92654(19) 0.28103(17) 0.29372(8) 0.0266(5) Uani 1 1 d . . . . .
H11 H 1.0150 0.2827 0.2941 0.032 Uiso 1 1 calc R U . . .
C12 C 0.8799(2) 0.20151(18) 0.26435(8) 0.0315(5) Uani 1 1 d . . . . .
H12A H 0.9190 0.1481 0.2785 0.038 Uiso 1 1 calc R U . . .
H12B H 0.7930 0.1957 0.2652 0.038 Uiso 1 1 calc R U . . .
C13 C 0.9039(2) 0.2099(2) 0.21273(9) 0.0379(6) Uani 1 1 d . . . . .
H13A H 0.9911 0.2098 0.2118 0.045 Uiso 1 1 calc R U . . .
H13B H 0.8696 0.1588 0.1944 0.045 Uiso 1 1 calc R U . . .
C14 C 0.8509(2) 0.2930(2) 0.18954(9) 0.0401(7) Uani 1 1 d . . . . .
H14A H 0.7629 0.2905 0.1873 0.048 Uiso 1 1 calc R U . . .
H14B H 0.8724 0.2977 0.1569 0.048 Uiso 1 1 calc R U . . .
C15 C 0.8964(2) 0.3733(2) 0.21818(9) 0.0385(6) Uani 1 1 d . . . . .
H15A H 0.8549 0.4259 0.2041 0.046 Uiso 1 1 calc R U . . .
H15B H 0.9827 0.3805 0.2165 0.046 Uiso 1 1 calc R U . . .
C16 C 0.8760(2) 0.36550(17) 0.27031(8) 0.0296(5) Uani 1 1 d . . . . .
H16A H 0.9137 0.4160 0.2882 0.036 Uiso 1 1 calc R U . . .
H16B H 0.7893 0.3680 0.2722 0.036 Uiso 1 1 calc R U . . .
C17 C 0.9430(2) 0.16325(17) 0.37523(8) 0.0290(5) Uani 1 1 d . . . . .
H17 H 0.8887 0.1224 0.3552 0.035 Uiso 1 1 calc R U . . .
C18 C 0.9283(2) 0.14351(19) 0.42718(9) 0.0346(6) Uani 1 1 d . . . . .
H18A H 0.9861 0.1785 0.4486 0.042 Uiso 1 1 calc R U . . .
H18B H 0.8469 0.1600 0.4332 0.042 Uiso 1 1 calc R U . . .
C19 C 0.9489(3) 0.0465(2) 0.43753(11) 0.0448(7) Uani 1 1 d . . . . .
H19A H 0.8895 0.0117 0.4168 0.054 Uiso 1 1 calc R U . . .
H19B H 0.9383 0.0342 0.4710 0.054 Uiso 1 1 calc R U . . .
C20 C 1.0745(3) 0.0200(2) 0.42889(11) 0.0522(8) Uani 1 1 d . . . . .
H20A H 1.1339 0.0508 0.4518 0.063 Uiso 1 1 calc R U . . .
H20B H 1.0852 -0.0436 0.4341 0.063 Uiso 1 1 calc R U . . .
C21 C 1.0952(3) 0.0427(2) 0.37818(11) 0.0468(7) Uani 1 1 d . . . . .
H21A H 1.0423 0.0064 0.3555 0.056 Uiso 1 1 calc R U . . .
H21B H 1.1786 0.0289 0.3740 0.056 Uiso 1 1 calc R U . . .
C22 C 1.0707(2) 0.13961(19) 0.36688(9) 0.0355(6) Uani 1 1 d . . . . .
H22A H 1.0811 0.1514 0.3333 0.043 Uiso 1 1 calc R U . . .
H22B H 1.1284 0.1762 0.3875 0.043 Uiso 1 1 calc R U . . .
C23 C 0.6975(2) 0.53900(16) 0.29181(8) 0.0275(5) Uani 1 1 d . . . . .
C24 C 0.6344(2) 0.50162(18) 0.25164(9) 0.0337(5) Uani 1 1 d . . . . .
H24 H 0.5997 0.4455 0.2538 0.040 Uiso 1 1 calc R U . . .
C25 C 0.6214(3) 0.5453(2) 0.20829(10) 0.0429(7) Uani 1 1 d . . . . .
H25 H 0.5772 0.5193 0.1811 0.051 Uiso 1 1 calc R U . . .
C26 C 0.6724(2) 0.6260(2) 0.20481(10) 0.0428(7) Uani 1 1 d . . . . .
H26 H 0.6664 0.6548 0.1749 0.051 Uiso 1 1 calc R U . . .
C27 C 0.7322(2) 0.6652(2) 0.24460(11) 0.0430(7) Uani 1 1 d . . . . .
H27 H 0.7656 0.7217 0.2423 0.052 Uiso 1 1 calc R U . . .
C28 C 0.7440(2) 0.62260(17) 0.28803(10) 0.0353(6) Uani 1 1 d . . . . .
H28 H 0.7841 0.6506 0.3155 0.042 Uiso 1 1 calc R U . . .
C29 C 0.5883(2) 0.53877(16) 0.39092(9) 0.0284(5) Uani 1 1 d . . . . .
C30 C 0.4943(2) 0.5773(2) 0.36223(10) 0.0395(6) Uani 1 1 d . . . . .
H30 H 0.4903 0.5738 0.3286 0.047 Uiso 1 1 calc R U . . .
C31 C 0.4058(3) 0.6212(2) 0.38227(11) 0.0500(8) Uani 1 1 d . . . . .
H31 H 0.3415 0.6473 0.3623 0.060 Uiso 1 1 calc R U . . .
C32 C 0.4106(3) 0.6272(2) 0.43080(12) 0.0496(8) Uani 1 1 d . . . . .
H32 H 0.3504 0.6579 0.4444 0.060 Uiso 1 1 calc R U . . .
C33 C 0.5032(3) 0.5883(3) 0.45960(11) 0.0537(8) Uani 1 1 d . . . . .
H33 H 0.5067 0.5921 0.4932 0.064 Uiso 1 1 calc R U . . .
C34 C 0.5915(2) 0.5435(2) 0.43984(10) 0.0455(7) Uani 1 1 d . . . . .
H34 H 0.6544 0.5161 0.4600 0.055 Uiso 1 1 calc R U . . .
C35 C 0.5535(2) 0.22453(19) 0.40321(9) 0.0356(6) Uani 1 1 d . . . . .
C36 C 0.6208(2) 0.16745(18) 0.37833(9) 0.0314(5) Uani 1 1 d . . . . .
H36 H 0.6599 0.1188 0.3943 0.038 Uiso 1 1 calc R U . . .
C37 C 0.6307(2) 0.18193(16) 0.32984(9) 0.0281(5) Uani 1 1 d . . . . .
H37 H 0.6782 0.1435 0.3140 0.034 Uiso 1 1 calc R U . . .
C38 C 0.57170(19) 0.25207(17) 0.30427(9) 0.0287(5) Uani 1 1 d . . . . .
C39 C 0.51236(19) 0.31292(18) 0.33037(9) 0.0314(5) Uani 1 1 d . . . . .
H39 H 0.4786 0.3640 0.3150 0.038 Uiso 1 1 calc R U . . .
C40 C 0.5025(2) 0.29904(18) 0.37888(9) 0.0340(6) Uani 1 1 d . . . . .
H40 H 0.4610 0.3404 0.3955 0.041 Uiso 1 1 calc R U . . .
C41 C 0.5318(3) 0.2089(2) 0.45416(10) 0.0488(8) Uani 1 1 d . . . . .
H41 H 0.5401 0.2663 0.4711 0.059 Uiso 1 1 calc R U . . .
C42 C 0.4016(3) 0.1787(3) 0.45288(13) 0.0733(12) Uani 1 1 d . . . . .
H42A H 0.3913 0.1218 0.4370 0.110 Uiso 1 1 calc R U . . .
H42B H 0.3484 0.2216 0.4354 0.110 Uiso 1 1 calc R U . . .
H42C H 0.3822 0.1736 0.4854 0.110 Uiso 1 1 calc R U . . .
C43 C 0.6172(3) 0.1452(3) 0.48169(12) 0.0687(11) Uani 1 1 d . . . . .
H43A H 0.6082 0.0875 0.4667 0.103 Uiso 1 1 calc R U . . .
H43B H 0.5993 0.1411 0.5145 0.103 Uiso 1 1 calc R U . . .
H43C H 0.6992 0.1657 0.4817 0.103 Uiso 1 1 calc R U . . .
C44 C 0.5619(2) 0.25677(19) 0.25079(9) 0.0345(6) Uani 1 1 d . . . . .
H44A H 0.4795 0.2703 0.2377 0.052 Uiso 1 1 calc R U . . .
H44B H 0.5849 0.2004 0.2383 0.052 Uiso 1 1 calc R U . . .
H44C H 0.6149 0.3026 0.2416 0.052 Uiso 1 1 calc R U . . .
P1A P 0.25700(6) 0.45632(6) 0.23861(4) 0.0581(3) Uani 1 1 d . . . . .
F1 F 0.19453(19) 0.36742(15) 0.21854(14) 0.1151(12) Uani 1 1 d . . . . .
F2 F 0.2911(2) 0.4139(2) 0.28976(11) 0.1156(13) Uani 1 1 d . . . . .
F3 F 0.37996(15) 0.42142(16) 0.22377(9) 0.0751(7) Uani 1 1 d . . . . .
F4 F 0.22283(19) 0.49900(15) 0.18814(8) 0.0703(6) Uani 1 1 d . . . . .
F5 F 0.13494(15) 0.49005(14) 0.25461(9) 0.0702(6) Uani 1 1 d . . . . .
F6 F 0.32071(16) 0.54528(14) 0.25717(7) 0.0614(5) 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'
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'
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
C39 Ru C37 65.64(9) . . ?
C39 Ru C40 36.94(9) . . ?
C37 Ru C40 77.32(9) . . ?
C39 Ru C36 77.59(10) . . ?
C37 Ru C36 36.64(9) . . ?
C40 Ru C36 65.15(10) . . ?
C39 Ru C38 36.42(9) . . ?
C37 Ru C38 36.35(9) . . ?
C40 Ru C38 65.70(9) . . ?
C36 Ru C38 65.61(9) . . ?
C39 Ru C35 65.84(10) . . ?
C37 Ru C35 65.24(9) . . ?
C40 Ru C35 36.28(10) . . ?
C36 Ru C35 35.87(9) . . ?
C38 Ru C35 77.16(9) . . ?
C39 Ru P 141.60(7) . . ?
C37 Ru P 92.11(6) . . ?
C40 Ru P 168.44(7) . . ?
C36 Ru P 103.55(7) . . ?
C38 Ru P 108.27(6) . . ?
C35 Ru P 134.47(7) . . ?
C39 Ru Cl 128.41(7) . . ?
C37 Ru Cl 138.29(7) . . ?
C40 Ru Cl 95.52(7) . . ?
C36 Ru Cl 102.89(7) . . ?
C38 Ru Cl 160.57(6) . . ?
C35 Ru Cl 84.63(7) . . ?
P Ru Cl 89.28(2) . . ?
C39 Ru Sb 88.90(7) . . ?
C37 Ru Sb 142.07(6) . . ?
C40 Ru Sb 99.46(7) . . ?
C36 Ru Sb 164.50(6) . . ?
C38 Ru Sb 107.46(7) . . ?
C35 Ru Sb 130.84(7) . . ?
P Ru Sb 91.744(17) . . ?
Cl Ru Sb 79.469(17) . . ?
C5 Fe C10 106.32(11) . . ?
C5 Fe C7 158.08(10) . . ?
C10 Fe C7 69.03(10) . . ?
C5 Fe C1 41.26(9) . . ?
C10 Fe C1 124.49(10) . . ?
C7 Fe C1 122.60(10) . . ?
C5 Fe C6 121.06(10) . . ?
C10 Fe C6 41.21(9) . . ?
C7 Fe C6 41.39(9) . . ?
C1 Fe C6 107.86(9) . . ?
C5 Fe C2 69.13(10) . . ?
C10 Fe C2 162.47(9) . . ?
C7 Fe C2 108.51(10) . . ?
C1 Fe C2 41.12(9) . . ?
C6 Fe C2 125.52(9) . . ?
C5 Fe C4 40.95(10) . . ?
C10 Fe C4 119.80(11) . . ?
C7 Fe C4 160.17(10) . . ?
C1 Fe C4 68.99(10) . . ?
C6 Fe C4 156.19(10) . . ?
C2 Fe C4 68.57(10) . . ?
C5 Fe C9 122.70(11) . . ?
C10 Fe C9 40.70(10) . . ?
C7 Fe C9 68.56(11) . . ?
C1 Fe C9 160.61(10) . . ?
C6 Fe C9 69.05(10) . . ?
C2 Fe C9 156.02(10) . . ?
C4 Fe C9 105.71(11) . . ?
C5 Fe C8 159.34(10) . . ?
C10 Fe C8 68.29(10) . . ?
C7 Fe C8 40.62(10) . . ?
C1 Fe C8 158.03(10) . . ?
C6 Fe C8 68.91(10) . . ?
C2 Fe C8 121.90(10) . . ?
C4 Fe C8 122.96(11) . . ?
C9 Fe C8 40.36(11) . . ?
C5 Fe C3 68.65(10) . . ?
C10 Fe C3 155.13(10) . . ?
C7 Fe C3 124.62(10) . . ?
C1 Fe C3 68.72(10) . . ?
C6 Fe C3 162.25(10) . . ?
C2 Fe C3 40.58(9) . . ?
C4 Fe C3 40.49(10) . . ?
C9 Fe C3 120.10(10) . . ?
C8 Fe C3 107.37(10) . . ?
C1 Sb C23 99.12(9) . . ?
C1 Sb C29 102.93(9) . . ?
C23 Sb C29 97.33(9) . . ?
C1 Sb Ru 118.11(7) . . ?
C23 Sb Ru 125.96(7) . . ?
C29 Sb Ru 109.53(7) . . ?
C6 P C17 101.39(11) . . ?
C6 P C11 101.33(10) . . ?
C17 P C11 103.76(11) . . ?
C6 P Ru 121.37(8) . . ?
C17 P Ru 111.09(8) . . ?
C11 P Ru 115.64(7) . . ?
C5 C1 C2 107.4(2) . . ?
C5 C1 Fe 69.02(14) . . ?
C2 C1 Fe 69.65(13) . . ?
C5 C1 Sb 125.25(17) . . ?
C2 C1 Sb 127.33(17) . . ?
Fe C1 Sb 126.24(12) . . ?
C3 C2 C1 108.1(2) . . ?
C3 C2 Fe 70.20(14) . . ?
C1 C2 Fe 69.23(13) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe C2 H2 126.2 . . ?
C4 C3 C2 108.3(2) . . ?
C4 C3 Fe 69.40(15) . . ?
C2 C3 Fe 69.22(14) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe C3 H3 127.1 . . ?
C3 C4 C5 108.1(2) . . ?
C3 C4 Fe 70.10(16) . . ?
C5 C4 Fe 68.82(15) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Fe C4 H4 126.7 . . ?
C4 C5 C1 108.1(2) . . ?
C4 C5 Fe 70.24(15) . . ?
C1 C5 Fe 69.73(14) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.0 . . ?
Fe C5 H5 125.7 . . ?
C10 C6 C7 106.8(2) . . ?
C10 C6 P 125.66(18) . . ?
C7 C6 P 126.66(18) . . ?
C10 C6 Fe 69.30(15) . . ?
C7 C6 Fe 69.23(15) . . ?
P C6 Fe 134.64(13) . . ?
C8 C7 C6 108.0(2) . . ?
C8 C7 Fe 70.27(16) . . ?
C6 C7 Fe 69.38(15) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Fe C7 H7 126.0 . . ?
C9 C8 C7 108.6(2) . . ?
C9 C8 Fe 69.71(15) . . ?
C7 C8 Fe 69.11(14) . . ?
C9 C8 H8 125.7 . . ?
C7 C8 H8 125.7 . . ?
Fe C8 H8 127.1 . . ?
C8 C9 C10 108.1(2) . . ?
C8 C9 Fe 69.93(14) . . ?
C10 C9 Fe 69.17(14) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
Fe C9 H9 126.5 . . ?
C9 C10 C6 108.5(2) . . ?
C9 C10 Fe 70.14(15) . . ?
C6 C10 Fe 69.49(14) . . ?
C9 C10 H10 125.8 . . ?
C6 C10 H10 125.8 . . ?
Fe C10 H10 126.2 . . ?
C12 C11 C16 110.69(19) . . ?
C12 C11 P 113.01(17) . . ?
C16 C11 P 110.58(16) . . ?
C12 C11 H11 107.4 . . ?
C16 C11 H11 107.4 . . ?
P C11 H11 107.4 . . ?
C13 C12 C11 111.2(2) . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C12 112.0(2) . . ?
C14 C13 H13A 109.2 . . ?
C12 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 C15 110.9(2) . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C16 111.6(2) . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C11 C16 C15 112.9(2) . . ?
C11 C16 H16A 109.0 . . ?
C15 C16 H16A 109.0 . . ?
C11 C16 H16B 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C18 C17 C22 108.91(19) . . ?
C18 C17 P 113.26(18) . . ?
C22 C17 P 114.31(18) . . ?
C18 C17 H17 106.6 . . ?
C22 C17 H17 106.6 . . ?
P C17 H17 106.6 . . ?
C19 C18 C17 110.1(2) . . ?
C19 C18 H18A 109.6 . . ?
C17 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.2 . . ?
C18 C19 C20 110.4(3) . . ?
C18 C19 H19A 109.6 . . ?
C20 C19 H19A 109.6 . . ?
C18 C19 H19B 109.6 . . ?
C20 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
C21 C20 C19 110.5(2) . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C20 C21 C22 111.8(2) . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 C17 110.0(2) . . ?
C21 C22 H22A 109.7 . . ?
C17 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
C17 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C24 C23 C28 118.3(2) . . ?
C24 C23 Sb 120.67(19) . . ?
C28 C23 Sb 120.98(18) . . ?
C23 C24 C25 120.8(3) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C26 C25 C24 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.0(3) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C28 120.3(3) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C23 120.5(3) . . ?
C27 C28 H28 119.8 . . ?
C23 C28 H28 119.8 . . ?
C30 C29 C34 119.0(2) . . ?
C30 C29 Sb 118.80(18) . . ?
C34 C29 Sb 122.20(19) . . ?
C29 C30 C31 120.4(3) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C32 C31 C30 120.4(3) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 119.6(3) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C32 C33 C34 120.4(3) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C29 C34 C33 120.3(3) . . ?
C29 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C36 C35 C40 117.9(2) . . ?
C36 C35 C41 123.1(3) . . ?
C40 C35 C41 119.0(3) . . ?
C36 C35 Ru 70.16(14) . . ?
C40 C35 Ru 68.97(14) . . ?
C41 C35 Ru 133.41(18) . . ?
C35 C36 C37 120.5(2) . . ?
C35 C36 Ru 73.97(15) . . ?
C37 C36 Ru 70.53(14) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
Ru C36 H36 127.9 . . ?
C36 C37 C38 121.8(2) . . ?
C36 C37 Ru 72.83(14) . . ?
C38 C37 Ru 74.34(14) . . ?
C36 C37 H37 119.1 . . ?
C38 C37 H37 119.1 . . ?
Ru C37 H37 125.5 . . ?
C39 C38 C37 117.2(2) . . ?
C39 C38 C44 121.2(2) . . ?
C37 C38 C44 121.3(2) . . ?
C39 C38 Ru 68.85(13) . . ?
C37 C38 Ru 69.31(13) . . ?
C44 C38 Ru 138.42(17) . . ?
C40 C39 C38 121.0(2) . . ?
C40 C39 Ru 72.09(13) . . ?
C38 C39 Ru 74.73(13) . . ?
C40 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
Ru C39 H39 125.4 . . ?
C39 C40 C35 121.2(2) . . ?
C39 C40 Ru 70.97(13) . . ?
C35 C40 Ru 74.76(13) . . ?
C39 C40 H40 119.4 . . ?
C35 C40 H40 119.4 . . ?
Ru C40 H40 126.8 . . ?
C35 C41 C43 114.9(3) . . ?
C35 C41 C42 107.3(2) . . ?
C43 C41 C42 111.2(3) . . ?
C35 C41 H41 107.7 . . ?
C43 C41 H41 107.7 . . ?
C42 C41 H41 107.7 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C38 C44 H44A 109.5 . . ?
C38 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C38 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
F4 P1A F2 179.56(17) . . ?
F4 P1A F5 90.30(13) . . ?
F2 P1A F5 89.37(13) . . ?
F4 P1A F3 91.04(13) . . ?
F2 P1A F3 89.28(12) . . ?
F5 P1A F3 178.65(14) . . ?
F4 P1A F6 89.57(11) . . ?
F2 P1A F6 90.14(16) . . ?
F5 P1A F6 90.03(12) . . ?
F3 P1A F6 90.05(12) . . ?
F4 P1A F1 89.12(16) . . ?
F2 P1A F1 91.17(19) . . ?
F5 P1A F1 91.02(12) . . ?
F3 P1A F1 88.93(13) . . ?
F6 P1A F1 178.33(17) . . ?
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 C39 2.219(2) . ?
Ru C37 2.230(2) . ?
Ru C40 2.234(2) . ?
Ru C36 2.260(3) . ?
Ru C38 2.296(2) . ?
Ru C35 2.309(2) . ?
Ru P 2.3883(6) . ?
Ru Cl 2.4025(6) . ?
Ru Sb 2.6074(3) . ?
Fe C5 2.028(3) . ?
Fe C10 2.036(3) . ?
Fe C7 2.037(3) . ?
Fe C1 2.038(2) . ?
Fe C6 2.039(3) . ?
Fe C2 2.044(2) . ?
Fe C4 2.047(3) . ?
Fe C9 2.049(2) . ?
Fe C8 2.052(3) . ?
Fe C3 2.057(3) . ?
Sb C1 2.108(2) . ?
Sb C23 2.141(2) . ?
Sb C29 2.141(2) . ?
P C6 1.823(2) . ?
P C17 1.851(3) . ?
P C11 1.859(2) . ?
C1 C5 1.433(3) . ?
C1 C2 1.433(3) . ?
C2 C3 1.422(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.420(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.426(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.434(3) . ?
C6 C7 1.440(3) . ?
C7 C8 1.419(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.415(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.421(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.529(3) . ?
C11 C16 1.530(4) . ?
C11 H11 1.0000 . ?
C12 C13 1.529(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.519(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.525(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.531(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.534(3) . ?
C17 C22 1.538(3) . ?
C17 H17 1.0000 . ?
C18 C19 1.526(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.529(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.527(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.535(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.387(3) . ?
C23 C28 1.393(4) . ?
C24 C25 1.390(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.373(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.375(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.384(4) . ?
C29 C34 1.385(4) . ?
C30 C31 1.387(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.373(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.377(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.388(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.408(4) . ?
C35 C40 1.416(4) . ?
C35 C41 1.516(4) . ?
C36 C37 1.412(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.413(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.413(3) . ?
C38 C44 1.508(3) . ?
C39 C40 1.411(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C43 1.516(5) . ?
C41 C42 1.540(4) . ?
C41 H41 1.0000 . ?
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 . ?
P1A F4 1.575(2) . ?
P1A F2 1.590(3) . ?
P1A F5 1.595(2) . ?
P1A F3 1.597(2) . ?
P1A F6 1.597(2) . ?
P1A F1 1.603(3) . ?
