#------------------------------------------------------------------------------
#$Date: 2020-01-04 05:04:49 +0200 (Sat, 04 Jan 2020) $
#$Revision: 246536 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/72/4517225.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_4517225
loop_
_publ_author_name
'Popp, John'
'Hanf, Schirin'
'Hey-Hawkins, Evamarie'
_publ_section_title
;
 Facile Arene Ligand Exchange in p-Cymene Ruthenium(II) Complexes of
 Tertiary P-Chiral Ferrocenyl Phosphines
;
_journal_issue                   27
_journal_name_full               'ACS Omega'
_journal_page_first              22540
_journal_paper_doi               10.1021/acsomega.9b03251
_journal_volume                  4
_journal_year                    2019
_chemical_formula_sum            'C42.5 H46 Cl4 Fe O2 P Ru'
_chemical_formula_weight         918.48
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-08-21T11:22:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.327(2)
_cell_angle_beta                 101.504(2)
_cell_angle_gamma                110.961(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0321(2)
_cell_length_b                   12.8901(3)
_cell_length_c                   17.3984(3)
_cell_measurement_reflns_used    28748
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      32.245
_cell_measurement_theta_min      2.686
_cell_volume                     2051.46(8)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 16.356
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            67517
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         2.159
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.056
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.96578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        'Thu Jun 30 08:38:56 2016'
;
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_description       prism
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.586
_refine_diff_density_min         -1.097
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         12522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0506P)²+3.4948P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1107
_reflns_Friedel_coverage         0
_reflns_number_gt                11003
_reflns_number_total             12522
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao9b03251_si_004.cif
_cod_data_source_block           x2505_out
_cod_depositor_comments
'Adding full bibliography for 4517222--4517226.cif.'
_cod_original_formula_sum        'C42.50 H46 Cl4 Fe O2 P Ru'
_cod_database_code               4517225
loop_
_symmetry_equiv_pos_as_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
Cl1 Cl 0.35945(6) 0.45562(5) 0.31533(3) 0.01792(11) Uani 1 1 d . . .
P1 P 0.03826(6) 0.26224(5) 0.30791(3) 0.01374(11) Uani 1 1 d . . .
Ru1 Ru 0.21575(2) 0.38217(2) 0.41281(2) 0.01297(5) Uani 1 1 d . . .
Fe1 Fe 0.11741(4) 0.04166(3) 0.23014(2) 0.01737(8) Uani 1 1 d . . .
O1 O -0.2726(2) -0.37711(17) -0.07660(12) 0.0293(4) Uani 1 1 d . . .
C1 C 0.3119(4) 0.6323(3) 0.1571(2) 0.0392(7) Uani 1 1 d . . .
H1A H 0.3179 0.5613 0.1716 0.047 Uiso 1 1 calc R U .
H1B H 0.2244 0.6364 0.1704 0.047 Uiso 1 1 calc R U .
Cl2 Cl 0.31790(6) 0.23869(5) 0.43325(3) 0.01857(11) Uani 1 1 d . . .
O2 O -0.2145(2) 0.33007(17) 0.32820(11) 0.0241(4) Uani 1 1 d . . .
Cl3 Cl 0.46627(11) 0.74123(9) 0.21137(6) 0.0575(3) Uani 1 1 d . . .
Cl4 Cl 0.29832(10) 0.63884(8) 0.05532(5) 0.04156(18) Uani 1 1 d . . .
C10 C 0.3391(3) 0.53817(19) 0.49442(14) 0.0179(4) Uani 1 1 d . . .
H10 H 0.4408 0.5812 0.4923 0.022 Uiso 1 1 calc R U .
C11 C 0.1648(3) 0.3668(2) 0.53149(14) 0.0187(4) Uani 1 1 d . . .
C17 C 0.0937(3) 0.19310(19) 0.23627(14) 0.0166(4) Uani 1 1 d . . .
C20 C -0.1099(3) 0.1475(2) 0.33504(15) 0.0185(4) Uani 1 1 d . . .
C21 C 0.1983(3) -0.0832(2) 0.23741(17) 0.0245(5) Uani 1 1 d . . .
H21 H 0.2668 -0.0923 0.2073 0.029 Uiso 1 1 calc R U .
C23 C 0.0806(3) 0.47763(19) 0.43109(14) 0.0169(4) Uani 1 1 d . . .
H23 H 0.0038 0.4803 0.3873 0.02 Uiso 1 1 calc R U .
C25 C 0.3099(3) 0.4472(2) 0.53980(14) 0.0186(4) Uani 1 1 d . . .
H25 H 0.3921 0.4288 0.5684 0.022 Uiso 1 1 calc R U .
C26 C 0.0516(3) 0.3836(2) 0.47712(14) 0.0179(4) Uani 1 1 d . . .
H26 H -0.0451 0.3238 0.4643 0.021 Uiso 1 1 calc R U .
C27 C -0.0448(3) -0.19612(19) 0.13944(15) 0.0199(4) Uani 1 1 d . . .
C28 C -0.1665(3) 0.3683(2) 0.26149(15) 0.0203(5) Uani 1 1 d . . .
C32 C 0.2632(3) 0.6543(2) 0.38978(16) 0.0213(5) Uani 1 1 d . . .
H32 H 0.3472 0.6559 0.3685 0.026 Uiso 1 1 calc R U .
C34 C -0.2767(3) -0.2891(2) 0.04737(17) 0.0270(5) Uani 1 1 d . . .
H34 H -0.3777 -0.3095 0.0348 0.032 Uiso 1 1 calc R U .
C36 C 0.0411(3) -0.1290(2) 0.21352(15) 0.0210(5) Uani 1 1 d . . .
C42 C -0.0518(3) 0.34115(19) 0.24405(14) 0.0167(4) Uani 1 1 d . . .
C43 C 0.2246(3) 0.55449(19) 0.43811(14) 0.0173(4) Uani 1 1 d . . .
C45 C -0.0533(3) 0.4511(2) 0.13137(16) 0.0253(5) Uani 1 1 d . . .
H45 H -0.0152 0.4788 0.0879 0.03 Uiso 1 1 calc R U .
C46 C 0.0037(3) 0.3836(2) 0.17858(14) 0.0198(4) Uani 1 1 d . . .
H46 H 0.08 0.3665 0.1663 0.024 Uiso 1 1 calc R U .
C49 C -0.0063(3) 0.1216(2) 0.16888(15) 0.0228(5) Uani 1 1 d . . .
H49 H -0.1132 0.0964 0.1584 0.027 Uiso 1 1 calc R U .
C51 C 0.2381(3) 0.2070(2) 0.22835(17) 0.0228(5) Uani 1 1 d . . .
H51 H 0.329 0.2503 0.2657 0.027 Uiso 1 1 calc R U .
C53 C -0.0843(3) 0.1031(2) 0.40656(16) 0.0226(5) Uani 1 1 d . . .
H53 H 0.0065 0.134 0.4408 0.027 Uiso 1 1 calc R U .
C59 C -0.1958(3) -0.2283(2) 0.11830(17) 0.0268(5) Uani 1 1 d . . .
H59 H -0.2443 -0.2086 0.1528 0.032 Uiso 1 1 calc R U .
C60 C -0.1670(3) 0.4771(2) 0.14925(18) 0.0304(6) Uani 1 1 d . . .
H60 H -0.2052 0.5222 0.1178 0.037 Uiso 1 1 calc R U .
C61 C -0.0143(3) -0.0939(2) 0.27490(16) 0.0245(5) Uani 1 1 d . . .
H61 H -0.1176 -0.1113 0.2751 0.029 Uiso 1 1 calc R U .
C62 C -0.2058(3) -0.3191(2) -0.00464(16) 0.0228(5) Uani 1 1 d . . .
C64 C -0.0546(3) -0.2893(2) 0.01572(16) 0.0258(5) Uani 1 1 d . . .
H64 H -0.0063 -0.3098 -0.0185 0.031 Uiso 1 1 calc R U .
C68 C 0.0767(4) 0.0942(2) 0.12043(16) 0.0296(6) Uani 1 1 d . . .
H68 H 0.0372 0.0466 0.0708 0.035 Uiso 1 1 calc R U .
C69 C 0.0236(3) -0.2293(2) 0.08671(16) 0.0240(5) Uani 1 1 d . . .
H69 H 0.1243 -0.2105 0.0997 0.029 Uiso 1 1 calc R U .
C72 C -0.3558(3) 0.0101(3) 0.3052(2) 0.0348(7) Uani 1 1 d . . .
H72 H -0.447 -0.0209 0.2714 0.042 Uiso 1 1 calc R U .
C73 C 0.3115(3) 0.7624(2) 0.44375(18) 0.0251(5) Uani 1 1 d . . .
H73A H 0.3354 0.8255 0.413 0.038 Uiso 1 1 calc R U .
H73B H 0.3958 0.7679 0.4835 0.038 Uiso 1 1 calc R U .
H73C H 0.2334 0.761 0.4683 0.038 Uiso 1 1 calc R U .
C75 C 0.1406(4) 0.6488(2) 0.32028(17) 0.0299(6) Uani 1 1 d . . .
H75A H 0.1745 0.7106 0.2895 0.045 Uiso 1 1 calc R U .
H75B H 0.0586 0.652 0.3394 0.045 Uiso 1 1 calc R U .
H75C H 0.1114 0.5802 0.2882 0.045 Uiso 1 1 calc R U .
C76 C 0.1067(4) -0.0288(2) 0.33523(16) 0.0273(6) Uani 1 1 d . . .
H76 H 0.1007 0.0065 0.3838 0.033 Uiso 1 1 calc R U .
C81 C 0.1391(3) 0.2708(2) 0.58212(16) 0.0263(5) Uani 1 1 d . . .
H81A H 0.0391 0.2209 0.5668 0.039 Uiso 1 1 calc R U .
H81B H 0.1597 0.2982 0.6363 0.039 Uiso 1 1 calc R U .
H81C H 0.2022 0.2317 0.5757 0.039 Uiso 1 1 calc R U .
C84 C 0.2372(3) -0.0217(2) 0.31227(17) 0.0280(6) Uani 1 1 d . . .
H84 H 0.3368 0.0189 0.3423 0.034 Uiso 1 1 calc R U .
C86 C -0.2474(3) 0.1003(2) 0.28417(17) 0.0253(5) Uani 1 1 d . . .
H86 H -0.2662 0.1294 0.2362 0.03 Uiso 1 1 calc R U .
C89 C -0.4249(4) -0.4036(3) -0.1019(2) 0.0364(7) Uani 1 1 d . . .
H89A H -0.4462 -0.337 -0.0989 0.055 Uiso 1 1 calc R U .
H89B H -0.4756 -0.4559 -0.0688 0.055 Uiso 1 1 calc R U .
H89C H -0.4562 -0.436 -0.1554 0.055 Uiso 1 1 calc R U .
C91 C -0.2236(3) 0.4360(2) 0.21377(18) 0.0278(6) Uani 1 1 d . . .
H91 H -0.3 0.4534 0.2255 0.033 Uiso 1 1 calc R U .
C92 C -0.1937(4) 0.0122(2) 0.42749(19) 0.0321(6) Uani 1 1 d . . .
H92 H -0.1757 -0.017 0.4755 0.038 Uiso 1 1 calc R U .
C94 C -0.3285(4) -0.0340(3) 0.3767(2) 0.0383(7) Uani 1 1 d . . .
H94 H -0.4012 -0.0948 0.3904 0.046 Uiso 1 1 calc R U .
C101 C 0.2268(4) 0.1465(2) 0.15684(18) 0.0298(6) Uani 1 1 d . . .
H101 H 0.3088 0.141 0.1368 0.036 Uiso 1 1 calc R U .
C121 C -0.3646(3) 0.3078(3) 0.3280(2) 0.0366(7) Uani 1 1 d . . .
H12A H -0.3796 0.3769 0.3321 0.055 Uiso 1 1 calc R U .
H12B H -0.3905 0.2662 0.3718 0.055 Uiso 1 1 calc R U .
H12C H -0.4246 0.2652 0.2798 0.055 Uiso 1 1 calc R U .
C300 C 0.3523(9) -0.0160(7) 0.0051(5) 0.05 Uiso 0.5 1 d . U P
H30A H 0.2843 0.0159 0.0177 0.06 Uiso 0.5 1 calc R U P
H30B H 0.2984 -0.0941 -0.0123 0.06 Uiso 0.5 1 calc R U P
C320 C 0.4581(9) -0.0065(7) 0.0706(5) 0.05 Uiso 0.5 1 d . U P
H32A H 0.4112 -0.0487 0.1102 0.06 Uiso 0.5 1 calc R U P
H32B H 0.5014 0.0712 0.0911 0.06 Uiso 0.5 1 calc R U P
C310 C 0.4208(9) 0.0444(7) -0.0608(5) 0.05 Uiso 0.5 1 d . U P
H31A H 0.3475 0.0274 -0.1095 0.06 Uiso 0.5 1 calc R U P
H31B H 0.4591 0.1243 -0.0477 0.06 Uiso 0.5 1 calc R U 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 0 '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'
O O 0.0106 0.006 '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'
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
C17 P1 C20 102.35(11) . .
C17 P1 C42 100.69(11) . .
C20 P1 C42 105.24(11) . .
C17 P1 Ru1 120.01(8) . .
C20 P1 Ru1 116.44(8) . .
C42 P1 Ru1 110.11(8) . .
C26 Ru1 C23 38.25(9) . .
C26 Ru1 C11 37.37(9) . .
C23 Ru1 C11 68.12(9) . .
C26 Ru1 C43 68.10(9) . .
C23 Ru1 C43 37.15(8) . .
C11 Ru1 C43 80.44(9) . .
C26 Ru1 C25 66.75(9) . .
C23 Ru1 C25 78.72(9) . .
C11 Ru1 C25 37.39(9) . .
C43 Ru1 C25 66.61(9) . .
C26 Ru1 C10 78.91(9) . .
C23 Ru1 C10 66.51(9) . .
C11 Ru1 C10 66.77(9) . .
C43 Ru1 C10 37.26(9) . .
C25 Ru1 C10 36.04(9) . .
C26 Ru1 P1 92.56(7) . .
C23 Ru1 P1 94.42(6) . .
C11 Ru1 P1 117.21(7) . .
C43 Ru1 P1 121.00(7) . .
C25 Ru1 P1 154.44(7) . .
C10 Ru1 P1 158.26(6) . .
C26 Ru1 Cl2 118.75(7) . .
C23 Ru1 Cl2 156.93(7) . .
C11 Ru1 Cl2 90.58(7) . .
C43 Ru1 Cl2 151.26(7) . .
C25 Ru1 Cl2 89.75(6) . .
C10 Ru1 Cl2 114.25(6) . .
P1 Ru1 Cl2 87.42(2) . .
C26 Ru1 Cl1 150.72(7) . .
C23 Ru1 Cl1 112.62(6) . .
C11 Ru1 Cl1 156.62(7) . .
C43 Ru1 Cl1 87.55(6) . .
C25 Ru1 Cl1 119.26(7) . .
C10 Ru1 Cl1 91.62(6) . .
P1 Ru1 Cl1 86.17(2) . .
Cl2 Ru1 Cl1 90.45(2) . .
C49 Fe1 C21 150.77(10) . .
C49 Fe1 C68 40.78(11) . .
C21 Fe1 C68 115.49(11) . .
C49 Fe1 C101 68.56(12) . .
C21 Fe1 C101 104.48(12) . .
C68 Fe1 C101 40.63(13) . .
C49 Fe1 C51 69.00(11) . .
C21 Fe1 C51 125.17(11) . .
C68 Fe1 C51 68.83(12) . .
C101 Fe1 C51 40.89(11) . .
C49 Fe1 C61 109.43(12) . .
C21 Fe1 C61 68.89(12) . .
C68 Fe1 C61 127.25(12) . .
C101 Fe1 C61 163.52(11) . .
C51 Fe1 C61 155.07(11) . .
C49 Fe1 C84 167.73(11) . .
C21 Fe1 C84 40.95(11) . .
C68 Fe1 C84 150.14(13) . .
C101 Fe1 C84 116.94(13) . .
C51 Fe1 C84 107.37(12) . .
C61 Fe1 C84 68.60(12) . .
C49 Fe1 C76 130.36(12) . .
C21 Fe1 C76 68.50(12) . .
C68 Fe1 C76 166.73(13) . .
C101 Fe1 C76 152.49(13) . .
C51 Fe1 C76 120.25(11) . .
C61 Fe1 C76 40.74(11) . .
C84 Fe1 C76 40.42(13) . .
C49 Fe1 C36 117.83(11) . .
C21 Fe1 C36 41.27(11) . .
C68 Fe1 C36 105.19(11) . .
C101 Fe1 C36 124.22(11) . .
C51 Fe1 C36 162.62(11) . .
C61 Fe1 C36 41.06(10) . .
C84 Fe1 C36 69.22(11) . .
C76 Fe1 C36 68.92(11) . .
C49 Fe1 C17 41.40(9) . .
C21 Fe1 C17 164.47(10) . .
C68 Fe1 C17 69.10(10) . .
C101 Fe1 C17 68.75(10) . .
C51 Fe1 C17 40.80(10) . .
C61 Fe1 C17 121.34(10) . .
C84 Fe1 C17 128.39(10) . .
C76 Fe1 C17 110.67(10) . .
C36 Fe1 C17 154.04(10) . .
C62 O1 C89 117.6(2) . .
Cl4 C1 Cl3 111.99(18) . .
Cl4 C1 H1A 109.2 . .
Cl3 C1 H1A 109.2 . .
Cl4 C1 H1B 109.2 . .
Cl3 C1 H1B 109.2 . .
H1A C1 H1B 107.9 . .
C28 O2 C121 117.3(2) . .
C25 C10 C43 121.0(2) . .
C25 C10 Ru1 71.80(13) . .
C43 C10 Ru1 70.45(13) . .
C25 C10 H10 118.7 . .
C43 C10 H10 118.7 . .
Ru1 C10 H10 118.7 . .
C26 C11 C25 118.0(2) . .
C26 C11 C81 123.0(2) . .
C25 C11 C81 119.0(2) . .
C26 C11 Ru1 69.59(13) . .
C25 C11 Ru1 72.49(14) . .
C81 C11 Ru1 130.52(18) . .
C51 C17 C49 107.0(2) . .
C51 C17 P1 128.76(19) . .
C49 C17 P1 123.81(19) . .
C51 C17 Fe1 69.25(13) . .
C49 C17 Fe1 68.59(13) . .
P1 C17 Fe1 132.79(13) . .
C53 C20 C86 119.0(2) . .
C53 C20 P1 119.31(19) . .
C86 C20 P1 121.6(2) . .
C84 C21 C36 108.3(3) . .
C84 C21 Fe1 69.71(15) . .
C36 C21 Fe1 69.79(14) . .
C84 C21 H21 125.9 . .
C36 C21 H21 125.9 . .
Fe1 C21 H21 125.9 . .
C43 C23 C26 120.4(2) . .
C43 C23 Ru1 72.77(13) . .
C26 C23 Ru1 70.08(13) . .
C43 C23 H23 119.2 . .
C26 C23 H23 119.2 . .
Ru1 C23 H23 119.2 . .
C10 C25 C11 121.1(2) . .
C10 C25 Ru1 72.15(14) . .
C11 C25 Ru1 70.12(13) . .
C10 C25 H25 118.7 . .
C11 C25 H25 118.7 . .
Ru1 C25 H25 118.7 . .
C11 C26 C23 121.1(2) . .
C11 C26 Ru1 73.04(14) . .
C23 C26 Ru1 71.68(13) . .
C11 C26 H26 119.1 . .
C23 C26 H26 119.1 . .
Ru1 C26 H26 119.1 . .
C59 C27 C69 117.1(2) . .
C59 C27 C36 122.1(2) . .
C69 C27 C36 120.8(2) . .
O2 C28 C91 122.2(2) . .
O2 C28 C42 117.4(2) . .
C91 C28 C42 120.3(2) . .
C43 C32 C75 113.4(2) . .
C43 C32 C73 109.6(2) . .
C75 C32 C73 111.2(2) . .
C43 C32 H32 107.5 . .
C75 C32 H32 107.5 . .
C73 C32 H32 107.5 . .
C62 C34 C59 119.6(3) . .
C62 C34 H34 120.2 . .
C59 C34 H34 120.2 . .
C61 C36 C21 106.8(2) . .
C61 C36 C27 127.0(2) . .
C21 C36 C27 126.2(2) . .
C61 C36 Fe1 69.22(14) . .
C21 C36 Fe1 68.95(14) . .
C27 C36 Fe1 125.61(17) . .
C46 C42 C28 118.5(2) . .
C46 C42 P1 118.49(18) . .
C28 C42 P1 122.80(19) . .
C23 C43 C10 118.3(2) . .
C23 C43 C32 123.1(2) . .
C10 C43 C32 118.6(2) . .
C23 C43 Ru1 70.08(13) . .
C10 C43 Ru1 72.29(13) . .
C32 C43 Ru1 129.78(17) . .
C60 C45 C46 119.9(3) . .
C60 C45 H45 120.1 . .
C46 C45 H45 120.1 . .
C45 C46 C42 121.0(2) . .
C45 C46 H46 119.5 . .
C42 C46 H46 119.5 . .
C68 C49 C17 108.3(2) . .
C68 C49 Fe1 69.89(16) . .
C17 C49 Fe1 70.01(14) . .
C68 C49 H49 125.8 . .
C17 C49 H49 125.8 . .
Fe1 C49 H49 125.8 . .
C101 C51 C17 108.1(2) . .
C101 C51 Fe1 69.50(15) . .
C17 C51 Fe1 69.95(14) . .
C101 C51 H51 125.9 . .
C17 C51 H51 125.9 . .
Fe1 C51 H51 125.9 . .
C20 C53 C92 120.6(3) . .
C20 C53 H53 119.7 . .
C92 C53 H53 119.7 . .
C27 C59 C34 122.2(3) . .
C27 C59 H59 118.9 . .
C34 C59 H59 118.9 . .
C91 C60 C45 120.1(3) . .
C91 C60 H60 120 . .
C45 C60 H60 120 . .
C76 C61 C36 108.4(3) . .
C76 C61 Fe1 69.88(15) . .
C36 C61 Fe1 69.72(14) . .
C76 C61 H61 125.8 . .
C36 C61 H61 125.8 . .
Fe1 C61 H61 125.8 . .
O1 C62 C34 125.1(3) . .
O1 C62 C64 115.5(2) . .
C34 C62 C64 119.4(2) . .
C69 C64 C62 120.1(3) . .
C69 C64 H64 120 . .
C62 C64 H64 120 . .
C101 C68 C49 108.0(2) . .
C101 C68 Fe1 69.73(16) . .
C49 C68 Fe1 69.33(15) . .
C101 C68 H68 126 . .
C49 C68 H68 126 . .
Fe1 C68 H68 126 . .
C64 C69 C27 121.7(3) . .
C64 C69 H69 119.1 . .
C27 C69 H69 119.1 . .
C86 C72 C94 120.3(3) . .
C86 C72 H72 119.9 . .
C94 C72 H72 119.9 . .
C32 C73 H73A 109.5 . .
C32 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C32 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C32 C75 H75A 109.5 . .
C32 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
C32 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
C84 C76 C61 108.4(2) . .
C84 C76 Fe1 69.55(16) . .
C61 C76 Fe1 69.38(15) . .
C84 C76 H76 125.8 . .
C61 C76 H76 125.8 . .
Fe1 C76 H76 125.8 . .
C11 C81 H81A 109.5 . .
C11 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
C11 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
C76 C84 C21 108.1(3) . .
C76 C84 Fe1 70.02(16) . .
C21 C84 Fe1 69.34(15) . .
C76 C84 H84 125.9 . .
C21 C84 H84 125.9 . .
Fe1 C84 H84 125.9 . .
C72 C86 C20 120.1(3) . .
C72 C86 H86 119.9 . .
C20 C86 H86 119.9 . .
O1 C89 H89A 109.5 . .
O1 C89 H89B 109.5 . .
H89A C89 H89B 109.5 . .
O1 C89 H89C 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
C60 C91 C28 120.3(3) . .
C60 C91 H91 119.9 . .
C28 C91 H91 119.9 . .
C94 C92 C53 119.8(3) . .
C94 C92 H92 120.1 . .
C53 C92 H92 120.1 . .
C92 C94 C72 120.1(3) . .
C92 C94 H94 120 . .
C72 C94 H94 120 . .
C68 C101 C51 108.5(2) . .
C68 C101 Fe1 69.65(16) . .
C51 C101 Fe1 69.61(15) . .
C68 C101 H101 125.7 . .
C51 C101 H101 125.7 . .
Fe1 C101 H101 125.7 . .
O2 C121 H12A 109.5 . .
O2 C121 H12B 109.5 . .
H12A C121 H12B 109.5 . .
O2 C121 H12C 109.5 . .
H12A C121 H12C 109.5 . .
H12B C121 H12C 109.5 . .
C320 C300 C310 110.4(7) . .
C320 C300 H30A 109.6 . .
C310 C300 H30A 109.6 . .
C320 C300 H30B 109.6 . .
C310 C300 H30B 109.6 . .
H30A C300 H30B 108.1 . .
C300 C320 C310 117.0(8) . 2_655
C300 C320 H32A 108 . .
C310 C320 H32A 108 2_655 .
C300 C320 H32B 108 . .
C310 C320 H32B 108 2_655 .
H32A C320 H32B 107.3 . .
C320 C310 C300 108.6(7) 2_655 .
C320 C310 H31A 110 2_655 .
C300 C310 H31A 110 . .
C320 C310 H31B 110 2_655 .
C300 C310 H31B 110 . .
H31A C310 H31B 108.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 Ru1 2.4224(6) .
P1 C17 1.810(2) .
P1 C20 1.826(2) .
P1 C42 1.832(2) .
P1 Ru1 2.3650(6) .
Ru1 C26 2.173(2) .
Ru1 C23 2.194(2) .
Ru1 C11 2.218(2) .
Ru1 C43 2.229(2) .
Ru1 C25 2.249(2) .
Ru1 C10 2.253(2) .
Ru1 Cl2 2.4115(6) .
Fe1 C49 2.035(3) .
Fe1 C21 2.040(3) .
Fe1 C68 2.042(3) .
Fe1 C101 2.043(3) .
Fe1 C51 2.044(2) .
Fe1 C61 2.045(3) .
Fe1 C84 2.045(3) .
Fe1 C76 2.051(3) .
Fe1 C36 2.051(2) .
Fe1 C17 2.054(2) .
O1 C62 1.368(3) .
O1 C89 1.414(4) .
C1 Cl4 1.753(3) .
C1 Cl3 1.763(3) .
C1 H1A 0.97 .
C1 H1B 0.97 .
O2 C28 1.372(3) .
O2 C121 1.427(3) .
C10 C25 1.393(3) .
C10 C43 1.432(3) .
C10 H10 0.98 .
C11 C26 1.407(3) .
C11 C25 1.432(3) .
C11 C81 1.501(4) .
C17 C51 1.429(3) .
C17 C49 1.445(3) .
C20 C53 1.389(4) .
C20 C86 1.402(3) .
C21 C84 1.429(4) .
C21 C36 1.442(4) .
C21 H21 0.98 .
C23 C43 1.409(3) .
C23 C26 1.431(3) .
C23 H23 0.98 .
C25 H25 0.98 .
C26 H26 0.98 .
C27 C59 1.389(4) .
C27 C69 1.397(4) .
C27 C36 1.471(4) .
C28 C91 1.399(4) .
C28 C42 1.401(3) .
C32 C43 1.516(3) .
C32 C75 1.524(4) .
C32 C73 1.542(4) .
C32 H32 0.98 .
C34 C62 1.387(4) .
C34 C59 1.389(4) .
C34 H34 0.93 .
C36 C61 1.437(4) .
C42 C46 1.396(3) .
C45 C60 1.387(4) .
C45 C46 1.392(3) .
C45 H45 0.93 .
C46 H46 0.93 .
C49 C68 1.420(4) .
C49 H49 0.98 .
C51 C101 1.428(4) .
C51 H51 0.98 .
C53 C92 1.398(4) .
C53 H53 0.93 .
C59 H59 0.93 .
C60 C91 1.382(4) .
C60 H60 0.93 .
C61 C76 1.426(4) .
C61 H61 0.98 .
C62 C64 1.393(4) .
C64 C69 1.381(4) .
C64 H64 0.93 .
C68 C101 1.418(5) .
C68 H68 0.98 .
C69 H69 0.93 .
C72 C86 1.388(4) .
C72 C94 1.389(5) .
C72 H72 0.93 .
C73 H73A 0.96 .
C73 H73B 0.96 .
C73 H73C 0.96 .
C75 H75A 0.96 .
C75 H75B 0.96 .
C75 H75C 0.96 .
C76 C84 1.415(4) .
C76 H76 0.98 .
C81 H81A 0.96 .
C81 H81B 0.96 .
C81 H81C 0.96 .
C84 H84 0.98 .
C86 H86 0.93 .
C89 H89A 0.96 .
C89 H89B 0.96 .
C89 H89C 0.96 .
C91 H91 0.93 .
C92 C94 1.381(5) .
C92 H92 0.93 .
C94 H94 0.93 .
C101 H101 0.98 .
C121 H12A 0.96 .
C121 H12B 0.96 .
C121 H12C 0.96 .
C300 C320 1.365(12) .
C300 C310 1.527(12) .
C300 H30A 0.97 .
C300 H30B 0.97 .
C320 C310 1.501(12) 2_655
C320 H32A 0.97 .
C320 H32B 0.97 .
C310 C320 1.501(12) 2_655
C310 H31A 0.97 .
C310 H31B 0.97 .
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
_geom_torsion_site_symmetry_4
C20 P1 C17 C51 -136.9(2) .
C42 P1 C17 C51 114.7(2) .
Ru1 P1 C17 C51 -6.1(3) .
C20 P1 C17 C49 51.5(2) .
C42 P1 C17 C49 -56.9(2) .
Ru1 P1 C17 C49 -177.77(17) .
C20 P1 C17 Fe1 -39.7(2) .
C42 P1 C17 Fe1 -148.12(17) .
Ru1 P1 C17 Fe1 91.01(17) .
C17 P1 C20 C53 103.8(2) .
C42 P1 C20 C53 -151.4(2) .
Ru1 P1 C20 C53 -29.1(2) .
C17 P1 C20 C86 -73.8(2) .
C42 P1 C20 C86 31.1(2) .
Ru1 P1 C20 C86 153.33(19) .
C43 C10 C25 C11 0.2(4) .
Ru1 C10 C25 C11 -52.3(2) .
C43 C10 C25 Ru1 52.5(2) .
C26 C11 C25 C10 -1.2(3) .
C81 C11 C25 C10 -179.7(2) .
Ru1 C11 C25 C10 53.2(2) .
C26 C11 C25 Ru1 -54.42(19) .
C81 C11 C25 Ru1 127.2(2) .
C25 C11 C26 C23 0.4(3) .
C81 C11 C26 C23 178.8(2) .
Ru1 C11 C26 C23 -55.4(2) .
C25 C11 C26 Ru1 55.9(2) .
C81 C11 C26 Ru1 -125.8(2) .
C43 C23 C26 C11 1.4(4) .
Ru1 C23 C26 C11 56.1(2) .
C43 C23 C26 Ru1 -54.7(2) .
C121 O2 C28 C91 32.7(4) .
C121 O2 C28 C42 -150.2(3) .
C84 C21 C36 C61 0.2(3) .
Fe1 C21 C36 C61 -59.13(17) .
C84 C21 C36 C27 178.7(2) .
Fe1 C21 C36 C27 119.4(2) .
C84 C21 C36 Fe1 59.28(18) .
C59 C27 C36 C61 4.2(4) .
C69 C27 C36 C61 -176.5(2) .
C59 C27 C36 C21 -174.1(3) .
C69 C27 C36 C21 5.2(4) .
C59 C27 C36 Fe1 -85.5(3) .
C69 C27 C36 Fe1 93.9(3) .
O2 C28 C42 C46 -176.9(2) .
C91 C28 C42 C46 0.3(4) .
O2 C28 C42 P1 -2.2(3) .
C91 C28 C42 P1 175.1(2) .
C17 P1 C42 C46 -34.5(2) .
C20 P1 C42 C46 -140.61(19) .
Ru1 P1 C42 C46 93.15(19) .
C17 P1 C42 C28 150.7(2) .
C20 P1 C42 C28 44.6(2) .
Ru1 P1 C42 C28 -81.6(2) .
C26 C23 C43 C10 -2.4(3) .
Ru1 C23 C43 C10 -55.78(19) .
C26 C23 C43 C32 178.6(2) .
Ru1 C23 C43 C32 125.2(2) .
C26 C23 C43 Ru1 53.4(2) .
C25 C10 C43 C23 1.6(3) .
Ru1 C10 C43 C23 54.69(19) .
C25 C10 C43 C32 -179.3(2) .
Ru1 C10 C43 C32 -126.2(2) .
C25 C10 C43 Ru1 -53.1(2) .
C75 C32 C43 C23 -13.8(3) .
C73 C32 C43 C23 111.1(3) .
C75 C32 C43 C10 167.2(2) .
C73 C32 C43 C10 -67.9(3) .
C75 C32 C43 Ru1 77.0(3) .
C73 C32 C43 Ru1 -158.14(18) .
C60 C45 C46 C42 0.0(4) .
C28 C42 C46 C45 -0.2(4) .
P1 C42 C46 C45 -175.15(19) .
C51 C17 C49 C68 -0.8(3) .
P1 C17 C49 C68 172.38(18) .
Fe1 C17 C49 C68 -59.62(18) .
C51 C17 C49 Fe1 58.80(17) .
P1 C17 C49 Fe1 -128.00(18) .
C49 C17 C51 C101 0.8(3) .
P1 C17 C51 C101 -171.93(19) .
Fe1 C17 C51 C101 59.21(18) .
C49 C17 C51 Fe1 -58.39(16) .
P1 C17 C51 Fe1 128.9(2) .
C86 C20 C53 C92 0.3(4) .
P1 C20 C53 C92 -177.3(2) .
C69 C27 C59 C34 -1.2(4) .
C36 C27 C59 C34 178.1(3) .
C62 C34 C59 C27 0.0(4) .
C46 C45 C60 C91 0.0(4) .
C21 C36 C61 C76 -0.4(3) .
C27 C36 C61 C76 -179.0(2) .
Fe1 C36 C61 C76 -59.38(18) .
C21 C36 C61 Fe1 58.96(17) .
C27 C36 C61 Fe1 -119.6(2) .
C89 O1 C62 C34 3.5(4) .
C89 O1 C62 C64 -176.4(3) .
C59 C34 C62 O1 -178.9(3) .
C59 C34 C62 C64 1.0(4) .
O1 C62 C64 C69 179.2(2) .
C34 C62 C64 C69 -0.8(4) .
C17 C49 C68 C101 0.5(3) .
Fe1 C49 C68 C101 -59.19(19) .
C17 C49 C68 Fe1 59.70(17) .
C62 C64 C69 C27 -0.5(4) .
C59 C27 C69 C64 1.5(4) .
C36 C27 C69 C64 -177.9(2) .
C36 C61 C76 C84 0.5(3) .
Fe1 C61 C76 C84 -58.75(18) .
C36 C61 C76 Fe1 59.28(17) .
C61 C76 C84 C21 -0.4(3) .
Fe1 C76 C84 C21 -59.07(18) .
C61 C76 C84 Fe1 58.64(18) .
C36 C21 C84 C76 0.2(3) .
Fe1 C21 C84 C76 59.50(18) .
C36 C21 C84 Fe1 -59.33(18) .
C94 C72 C86 C20 -0.1(5) .
C53 C20 C86 C72 -0.3(4) .
P1 C20 C86 C72 177.3(2) .
C45 C60 C91 C28 0.1(4) .
O2 C28 C91 C60 176.8(3) .
C42 C28 C91 C60 -0.3(4) .
C20 C53 C92 C94 0.1(5) .
C53 C92 C94 C72 -0.5(5) .
C86 C72 C94 C92 0.5(5) .
C49 C68 C101 C51 0.0(3) .
Fe1 C68 C101 C51 -58.94(19) .
C49 C68 C101 Fe1 58.95(18) .
C17 C51 C101 C68 -0.5(3) .
Fe1 C51 C101 C68 58.96(19) .
C17 C51 C101 Fe1 -59.48(17) .
C310 C300 C320 C310 -55.1(11) 2_655
C320 C300 C310 C320 50.5(11) 2_655
