#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/07/7050771.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_7050771
loop_
_publ_author_name
'Štěpnička, Petr'
_publ_section_title
;
 Synthesis, characterization and diastereoselective coordination of a
 planarly chiral, hybrid ferrocene ligand,
 (Sp)-2-(diphenylphosphino)ferrocenecarboxylic acid
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              567
_journal_paper_doi               10.1039/b109495p
_journal_volume                  26
_journal_year                    2002
_chemical_formula_moiety         'C33H32ClFeO2PRu * 0.7 CH2Cl2'
_chemical_formula_sum            'C33.7 H33.4 Cl2.4 Fe O2 P Ru'
_chemical_formula_weight         743.37
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      92
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   23.9653(2)
_cell_length_b                   23.9653(2)
_cell_length_c                   11.3015(1)
_cell_measurement_reflns_used    115407
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.0
_cell_volume                     6490.85(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Giacovazzo, 1994)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 0.110
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method
;
CCD
(rotation scans, rotation per image 1.4° ω,
exposure per frame 210 s, 350 images collected)
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            90352
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.188
_exptl_absorpt_correction_T_max  0.800
_exptl_absorpt_correction_T_min  0.609
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            'rusty orange'
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3019
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         5727
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0930P)²+6.5210P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1460
_reflns_number_gt                5328
_reflns_number_total             5727
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b109495p.txt
_cod_data_source_block           cyrupfc
_cod_original_cell_volume        6490.9(1)
_cod_original_sg_symbol_H-M      P41212
_cod_original_formula_sum        'C33.70 H33.40 Cl2.40 Fe O2 P Ru'
_cod_database_code               7050771
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, -z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'-y, -x, -z+1/2'
'y, x, -z'
'y+1/2, -x+1/2, z+3/4'
'-y+1/2, x+1/2, z+1/4'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.21818(2) 0.12073(2) 0.70000(4) 0.05084(17) Uani 1 1 d . . .
Fe Fe 0.32707(4) -0.03646(4) 0.57721(7) 0.0537(2) Uani 1 1 d . . .
P P 0.27979(6) 0.05804(6) 0.78719(12) 0.0457(3) Uani 1 1 d . . .
Cl Cl 0.29010(8) 0.14071(10) 0.55957(15) 0.0793(6) Uani 1 1 d . . .
O1 O 0.1877(2) -0.0059(2) 0.4464(4) 0.0674(12) Uani 1 1 d . . .
O2 O 0.1939(2) 0.06395(19) 0.5724(4) 0.0637(12) Uani 1 1 d . . .
C1 C 0.2450(3) -0.0219(2) 0.6119(5) 0.0479(13) Uani 1 1 d . . .
C2 C 0.2786(2) -0.0090(2) 0.7124(5) 0.0461(12) Uani 1 1 d . . .
C3 C 0.3064(3) -0.0585(3) 0.7466(6) 0.0565(15) Uani 1 1 d . . .
H3 H 0.3308 -0.0623 0.8102 0.068 Uiso 1 1 calc R . .
C4 C 0.2905(3) -0.1015(3) 0.6667(6) 0.0650(17) Uani 1 1 d . . .
H4 H 0.3029 -0.1382 0.6687 0.078 Uiso 1 1 calc R . .
C5 C 0.2532(3) -0.0791(3) 0.5846(6) 0.0619(16) Uani 1 1 d . . .
H5 H 0.2365 -0.0984 0.5226 0.074 Uiso 1 1 calc R . .
C6 C 0.3470(3) 0.0098(4) 0.4339(6) 0.078(2) Uani 1 1 d . . .
H6 H 0.3234 0.0344 0.3944 0.094 Uiso 1 1 calc R . .
C7 C 0.3831(3) 0.0230(3) 0.5315(6) 0.0677(18) Uani 1 1 d . . .
H7 H 0.3873 0.0577 0.5670 0.081 Uiso 1 1 calc R . .
C8 C 0.4107(3) -0.0265(4) 0.5633(7) 0.076(2) Uani 1 1 d . . .
H8 H 0.4366 -0.0303 0.6240 0.091 Uiso 1 1 calc R . .
C9 C 0.3921(4) -0.0698(4) 0.4860(8) 0.089(3) Uani 1 1 d . . .
H9 H 0.4034 -0.1070 0.4867 0.107 Uiso 1 1 calc R . .
C10 C 0.3540(4) -0.0456(4) 0.4101(6) 0.086(3) Uani 1 1 d . . .
H10 H 0.3355 -0.0647 0.3502 0.103 Uiso 1 1 calc R . .
C11 C 0.2080(3) 0.0154(3) 0.5383(5) 0.0540(14) Uani 1 1 d . . .
C12 C 0.3520(3) 0.0792(3) 0.8093(5) 0.0510(14) Uani 1 1 d . . .
C13 C 0.3666(3) 0.1359(3) 0.8001(6) 0.0657(18) Uani 1 1 d . . .
H13 H 0.3402 0.1623 0.7774 0.079 Uiso 1 1 calc R . .
C14 C 0.4219(4) 0.1521(4) 0.8262(6) 0.081(2) Uani 1 1 d . . .
H14 H 0.4320 0.1894 0.8191 0.098 Uiso 1 1 calc R . .
C15 C 0.4600(3) 0.1151(4) 0.8605(6) 0.076(2) Uani 1 1 d . . .
H15 H 0.4961 0.1268 0.8780 0.091 Uiso 1 1 calc R . .
C16 C 0.4462(3) 0.0591(3) 0.8703(7) 0.0699(19) Uani 1 1 d . . .
H16 H 0.4728 0.0331 0.8940 0.084 Uiso 1 1 calc R . .
C17 C 0.3925(3) 0.0426(3) 0.8444(6) 0.0610(16) Uani 1 1 d . . .
H17 H 0.3834 0.0050 0.8512 0.073 Uiso 1 1 calc R . .
C18 C 0.2601(3) 0.0397(3) 0.9388(5) 0.0545(15) Uani 1 1 d . . .
C19 C 0.2215(4) -0.0013(3) 0.9592(6) 0.075(2) Uani 1 1 d . . .
H19 H 0.2077 -0.0217 0.8956 0.090 Uiso 1 1 calc R . .
C20 C 0.2024(4) -0.0134(4) 1.0725(7) 0.087(3) Uani 1 1 d . . .
H20 H 0.1761 -0.0414 1.0843 0.105 Uiso 1 1 calc R . .
C21 C 0.2228(4) 0.0167(4) 1.1672(6) 0.082(3) Uani 1 1 d . . .
H21 H 0.2109 0.0088 1.2437 0.099 Uiso 1 1 calc R . .
C22 C 0.2620(4) 0.0593(4) 1.1463(6) 0.079(3) Uani 1 1 d . . .
H22 H 0.2751 0.0804 1.2095 0.095 Uiso 1 1 calc R . .
C23 C 0.2810(3) 0.0701(3) 1.0352(5) 0.0638(17) Uani 1 1 d . . .
H23 H 0.3078 0.0976 1.0232 0.077 Uiso 1 1 calc R . .
C24 C 0.1295(3) 0.1219(4) 0.7530(8) 0.085(2) Uani 1 1 d . . .
C25 C 0.1354(4) 0.1633(4) 0.6636(7) 0.090(3) Uani 1 1 d . . .
H25 H 0.1118 0.1635 0.5983 0.108 Uiso 1 1 calc R . .
C26 C 0.1779(5) 0.2045(4) 0.6756(7) 0.095(3) Uani 1 1 d . . .
H26 H 0.1815 0.2313 0.6166 0.114 Uiso 1 1 calc R . .
C27 C 0.2150(5) 0.2066(3) 0.7730(7) 0.088(3) Uani 1 1 d . . .
C28 C 0.2071(4) 0.1666(3) 0.8639(6) 0.070(2) Uani 1 1 d . . .
H28 H 0.2299 0.1673 0.9305 0.084 Uiso 1 1 calc R . .
C29 C 0.1641(3) 0.1251(4) 0.8542(6) 0.071(2) Uani 1 1 d . . .
H29 H 0.1590 0.0998 0.9156 0.086 Uiso 1 1 calc R . .
C30 C 0.0883(5) 0.0761(6) 0.7410(13) 0.138(5) Uani 1 1 d . . .
H30A H 0.0901 0.0524 0.8094 0.165 Uiso 1 1 calc R . .
H30B H 0.0966 0.0547 0.6714 0.165 Uiso 1 1 calc R . .
H30C H 0.0515 0.0916 0.7343 0.165 Uiso 1 1 calc R . .
C31 C 0.2559(6) 0.2506(3) 0.7911(12) 0.128(5) Uani 1 1 d . . .
H31 H 0.2816 0.2334 0.8478 0.154 Uiso 1 1 calc R . .
C32 C 0.2952(7) 0.2682(6) 0.6904(16) 0.190(8) Uani 1 1 d . . .
H32A H 0.3095 0.2356 0.6516 0.227 Uiso 1 1 calc R . .
H32B H 0.3256 0.2895 0.7222 0.227 Uiso 1 1 calc R . .
H32C H 0.2750 0.2905 0.6343 0.227 Uiso 1 1 calc R . .
C33 C 0.2353(2) 0.3003(2) 0.8580(5) 0.203(9) Uani 1 1 d . . .
H33A H 0.2653 0.3264 0.8682 0.244 Uiso 1 1 calc R . .
H33B H 0.2218 0.2888 0.9341 0.244 Uiso 1 1 calc R . .
H33C H 0.2056 0.3178 0.8146 0.244 Uiso 1 1 calc R . .
Cl91 Cl 0.3679(2) 0.3924(2) -0.0474(5) 0.115(2) Uiso 0.40 1 d PR . .
Cl92 Cl 0.3677(2) 0.2741(2) 0.0109(5) 0.113(2) Uiso 0.40 1 d PR . .
C91 C 0.3812(2) 0.3429(2) 0.0617(5) 0.083(5) Uiso 0.40 1 d PR . .
H911 H 0.3575 0.3507 0.1316 0.100 Uiso 0.40 1 d PR . .
H912 H 0.4207 0.3457 0.0866 0.100 Uiso 0.40 1 d PR . .
Cl93 Cl 0.5985(2) 0.5984(2) 0.1294(5) 0.146(3) Uiso 0.15 1 d PR . .
Cl94 Cl 0.5984(2) 0.5982(2) -0.1281(5) 0.146(3) Uiso 0.15 1 d PR . .
C92 C 0.6275(2) 0.6275(2) 0.0000(5) 0.152(12) Uiso 0.30 2 d SPR . .
H921 H 0.6683 0.6210 0.0024 0.182 Uiso 0.15 1 d PR . .
H922 H 0.6211 0.6682 0.0025 0.182 Uiso 0.15 1 d PR . .
Cl95 Cl 0.6376(2) 0.6698(2) 0.1199(5) 0.146(3) Uiso 0.15 1 d PR . .
Cl96 Cl 0.6702(2) 0.6374(2) -0.1185(5) 0.146(3) Uiso 0.15 1 d PR . .
C93 C 0.6246(2) 0.6246(2) 0.0000(5) 0.152(12) Uiso 0.30 2 d SPR . .
H931 H 0.5855 0.6294 -0.0244 0.182 Uiso 0.15 1 d PR . .
H932 H 0.6292 0.5857 0.0292 0.182 Uiso 0.15 1 d PR . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O2 Ru C28 153.5(3) . . ?
O2 Ru C29 115.1(3) . . ?
C28 Ru C29 38.6(3) . . ?
O2 Ru C24 85.8(3) . . ?
C28 Ru C24 69.1(3) . . ?
C29 Ru C24 37.7(3) . . ?
O2 Ru C27 149.4(3) . . ?
C28 Ru C27 37.7(3) . . ?
C29 Ru C27 68.7(3) . . ?
C24 Ru C27 81.6(4) . . ?
O2 Ru C26 112.5(3) . . ?
C28 Ru C26 66.3(3) . . ?
C29 Ru C26 78.4(3) . . ?
C24 Ru C26 66.9(4) . . ?
C27 Ru C26 37.0(4) . . ?
O2 Ru C25 85.6(3) . . ?
C28 Ru C25 79.6(3) . . ?
C29 Ru C25 66.6(3) . . ?
C24 Ru C25 37.0(3) . . ?
C27 Ru C25 67.7(4) . . ?
C26 Ru C25 36.8(4) . . ?
O2 Ru P 92.81(13) . . ?
C28 Ru P 92.52(19) . . ?
C29 Ru P 94.00(19) . . ?
C24 Ru P 120.3(3) . . ?
C27 Ru P 117.6(2) . . ?
C26 Ru P 154.5(3) . . ?
C25 Ru P 157.3(3) . . ?
O2 Ru Cl 82.61(16) . . ?
C28 Ru Cl 123.6(2) . . ?
C29 Ru Cl 162.1(3) . . ?
C24 Ru Cl 150.6(3) . . ?
C27 Ru Cl 94.9(3) . . ?
C26 Ru Cl 92.8(3) . . ?
C25 Ru Cl 114.8(2) . . ?
P Ru Cl 87.31(6) . . ?
C10 Fe C6 39.6(4) . . ?
C10 Fe C7 67.9(4) . . ?
C6 Fe C7 41.6(3) . . ?
C10 Fe C8 67.8(4) . . ?
C6 Fe C8 68.8(3) . . ?
C7 Fe C8 40.6(3) . . ?
C10 Fe C2 158.1(3) . . ?
C6 Fe C2 124.1(3) . . ?
C7 Fe C2 110.1(3) . . ?
C8 Fe C2 125.9(3) . . ?
C10 Fe C9 40.0(4) . . ?
C6 Fe C9 68.2(4) . . ?
C7 Fe C9 68.8(4) . . ?
C8 Fe C9 41.2(4) . . ?
C2 Fe C9 161.5(3) . . ?
C10 Fe C1 120.7(3) . . ?
C6 Fe C1 106.8(3) . . ?
C7 Fe C1 124.7(3) . . ?
C8 Fe C1 162.0(3) . . ?
C2 Fe C1 41.1(2) . . ?
C9 Fe C1 155.0(3) . . ?
C10 Fe C5 105.2(3) . . ?
C6 Fe C5 120.8(3) . . ?
C7 Fe C5 159.4(3) . . ?
C8 Fe C5 156.8(3) . . ?
C2 Fe C5 68.6(3) . . ?
C9 Fe C5 119.2(4) . . ?
C1 Fe C5 40.7(3) . . ?
C10 Fe C3 158.3(3) . . ?
C6 Fe C3 161.6(3) . . ?
C7 Fe C3 125.5(3) . . ?
C8 Fe C3 110.0(3) . . ?
C2 Fe C3 40.6(2) . . ?
C9 Fe C3 123.9(3) . . ?
C1 Fe C3 68.3(2) . . ?
C5 Fe C3 67.9(3) . . ?
C10 Fe C4 121.2(4) . . ?
C6 Fe C4 155.8(3) . . ?
C7 Fe C4 160.5(3) . . ?
C8 Fe C4 123.4(3) . . ?
C2 Fe C4 68.4(3) . . ?
C9 Fe C4 106.2(3) . . ?
C1 Fe C4 67.9(3) . . ?
C5 Fe C4 39.8(3) . . ?
C3 Fe C4 40.6(3) . . ?
C2 P C12 109.0(3) . . ?
C2 P C18 102.7(3) . . ?
C12 P C18 100.6(3) . . ?
C2 P Ru 111.38(19) . . ?
C12 P Ru 118.8(2) . . ?
C18 P Ru 112.81(19) . . ?
C11 O2 Ru 137.7(4) . . ?
C5 C1 C2 107.6(5) . . ?
C5 C1 C11 122.3(6) . . ?
C2 C1 C11 130.0(6) . . ?
C5 C1 Fe 70.0(4) . . ?
C2 C1 Fe 69.2(3) . . ?
C11 C1 Fe 124.3(4) . . ?
C3 C2 C1 107.6(5) . . ?
C3 C2 P 127.4(5) . . ?
C1 C2 P 124.8(4) . . ?
C3 C2 Fe 70.4(4) . . ?
C1 C2 Fe 69.8(3) . . ?
P C2 Fe 129.0(3) . . ?
C2 C3 C4 107.9(6) . . ?
C2 C3 Fe 69.0(3) . . ?
C4 C3 Fe 69.9(4) . . ?
C5 C4 C3 108.4(6) . . ?
C5 C4 Fe 69.8(4) . . ?
C3 C4 Fe 69.5(4) . . ?
C4 C5 C1 108.4(6) . . ?
C4 C5 Fe 70.4(4) . . ?
C1 C5 Fe 69.3(4) . . ?
C10 C6 C7 106.9(8) . . ?
C10 C6 Fe 69.7(5) . . ?
C7 C6 Fe 69.3(4) . . ?
C8 C7 C6 107.2(8) . . ?
C8 C7 Fe 69.8(4) . . ?
C6 C7 Fe 69.1(4) . . ?
C7 C8 C9 108.1(7) . . ?
C7 C8 Fe 69.7(4) . . ?
C9 C8 Fe 69.7(5) . . ?
C10 C9 C8 106.3(8) . . ?
C10 C9 Fe 69.1(5) . . ?
C8 C9 Fe 69.1(4) . . ?
C6 C10 C9 111.6(8) . . ?
C6 C10 Fe 70.7(4) . . ?
C9 C10 Fe 71.0(5) . . ?
O1 C11 O2 121.4(6) . . ?
O1 C11 C1 116.3(6) . . ?
O2 C11 C1 122.1(6) . . ?
C17 C12 C13 117.8(6) . . ?
C17 C12 P 122.4(5) . . ?
C13 C12 P 119.6(5) . . ?
C12 C13 C14 118.8(7) . . ?
C15 C14 C13 121.5(8) . . ?
C14 C15 C16 120.3(8) . . ?
C17 C16 C15 119.0(7) . . ?
C12 C17 C16 122.7(7) . . ?
C19 C18 C23 118.9(6) . . ?
C19 C18 P 120.2(5) . . ?
C23 C18 P 120.7(5) . . ?
C18 C19 C20 121.8(8) . . ?
C21 C20 C19 119.3(9) . . ?
C20 C21 C22 119.1(7) . . ?
C23 C22 C21 121.1(8) . . ?
C22 C23 C18 119.9(8) . . ?
C29 C24 C25 118.5(9) . . ?
C29 C24 C30 120.3(10) . . ?
C25 C24 C30 121.2(10) . . ?
C29 C24 Ru 69.8(4) . . ?
C25 C24 Ru 73.8(5) . . ?
C30 C24 Ru 127.3(7) . . ?
C24 C25 C26 119.1(8) . . ?
C24 C25 Ru 69.2(4) . . ?
C26 C25 Ru 70.6(5) . . ?
C27 C26 C25 123.2(8) . . ?
C27 C26 Ru 70.5(4) . . ?
C25 C26 Ru 72.5(4) . . ?
C26 C27 C28 117.1(9) . . ?
C26 C27 C31 124.0(9) . . ?
C28 C27 C31 118.6(9) . . ?
C26 C27 Ru 72.5(5) . . ?
C28 C27 Ru 69.4(4) . . ?
C31 C27 Ru 134.6(8) . . ?
C27 C28 C29 120.6(8) . . ?
C27 C28 Ru 73.0(4) . . ?
C29 C28 Ru 70.8(4) . . ?
C24 C29 C28 121.3(7) . . ?
C24 C29 Ru 72.5(4) . . ?
C28 C29 Ru 70.6(4) . . ?
C27 C31 C33 115.3(10) . . ?
C27 C31 C32 120.5(11) . . ?
C33 C31 C32 110.9(8) . . ?
C91 Cl91 Cl91 113.6(8) 6 6 ?
C91 Cl91 C91 93.4(8) 6 . ?
Cl91 Cl91 C91 20.86(6) 6 . ?
C91 Cl91 Cl92 25.6(7) 6 6 ?
Cl91 Cl91 Cl92 99.6(4) 6 6 ?
C91 Cl91 Cl92 83.1(2) . 6 ?
C91 Cl92 Cl91 9.5(3) . 6 ?
Cl91 C91 Cl91 45.6(8) 6 . ?
Cl91 C91 Cl92 144.9(9) 6 . ?
Cl91 C91 Cl92 111.8 . . ?
Cl91 C91 C91 65.8(8) 6 6 ?
Cl91 C91 C91 20.8 . 6 ?
Cl92 C91 C91 97.1(2) . 6 ?
Cl94 Cl93 C93 52(10) 6 . ?
Cl94 Cl93 C92 54(10) 6 . ?
C93 Cl93 C92 2.8 . . ?
Cl94 Cl93 Cl95 100(10) 6 . ?
C93 Cl93 Cl95 57.1 . . ?
C92 Cl93 Cl95 54.4 . . ?
Cl94 Cl93 Cl96 99(10) 6 6 ?
C93 Cl93 Cl96 56.6(3) . 6 ?
C92 Cl93 Cl96 54.0(3) . 6 ?
Cl95 Cl93 Cl96 0.5(3) . 6 ?
Cl93 Cl94 C93 127(10) 6 . ?
Cl93 Cl94 C92 125(10) 6 . ?
C93 Cl94 C92 2.8 . . ?
Cl93 Cl94 Cl95 79(10) 6 6 ?
C93 Cl94 Cl95 57.1(3) . 6 ?
C92 Cl94 Cl95 54.5(3) . 6 ?
Cl93 Cl94 Cl96 80(10) 6 . ?
C93 Cl94 Cl96 56.7 . . ?
C92 Cl94 Cl96 54.1 . . ?
Cl95 Cl94 Cl96 0.5(3) 6 . ?
Cl96 C92 Cl96 116.90(19) 6 . ?
Cl96 C92 Cl95 117.2 6 6 ?
Cl96 C92 Cl95 0.6(3) . 6 ?
Cl96 C92 Cl95 0.6(3) 6 . ?
Cl96 C92 Cl95 117.2 . . ?
Cl95 C92 Cl95 117.53(19) 6 . ?
Cl96 C92 Cl94 69.2(4) 6 6 ?
Cl96 C92 Cl94 161.0(3) . 6 ?
Cl95 C92 Cl94 161.4(7) 6 6 ?
Cl95 C92 Cl94 68.8(2) . 6 ?
Cl96 C92 Cl94 161.0(3) 6 . ?
Cl96 C92 Cl94 69.2 . . ?
Cl95 C92 Cl94 68.8(2) 6 . ?
Cl95 C92 Cl94 161.4 . . ?
Cl94 C92 Cl94 111.2(2) 6 . ?
Cl96 C92 Cl93 160.9(7) 6 6 ?
Cl96 C92 Cl93 68.9(2) . 6 ?
Cl95 C92 Cl93 68.4(4) 6 6 ?
Cl95 C92 Cl93 161.3(3) . 6 ?
Cl94 C92 Cl93 111.6 6 6 ?
Cl94 C92 Cl93 0.4(2) . 6 ?
Cl96 C92 Cl93 68.9(2) 6 . ?
Cl96 C92 Cl93 160.9 . . ?
Cl95 C92 Cl93 161.3(3) 6 . ?
Cl95 C92 Cl93 68.4 . . ?
Cl94 C92 Cl93 0.4(2) 6 . ?
Cl94 C92 Cl93 111.6 . . ?
Cl93 C92 Cl93 112.1(2) 6 . ?
Cl96 Cl95 C92 66(10) 6 . ?
Cl96 Cl95 C93 68(10) 6 . ?
C92 Cl95 C93 2.8 . . ?
Cl96 Cl95 Cl93 113(10) 6 . ?
C92 Cl95 Cl93 57.1 . . ?
C93 Cl95 Cl93 54.5 . . ?
Cl96 Cl95 Cl94 113(10) 6 6 ?
C92 Cl95 Cl94 56.7(3) . 6 ?
C93 Cl95 Cl94 54.1(3) . 6 ?
Cl93 Cl95 Cl94 0.5(3) . 6 ?
Cl95 Cl96 C92 113(10) 6 . ?
Cl95 Cl96 C93 111(10) 6 . ?
C92 Cl96 C93 2.8 . . ?
Cl95 Cl96 Cl93 66(10) 6 6 ?
C92 Cl96 Cl93 57.1(3) . 6 ?
C93 Cl96 Cl93 54.5(3) . 6 ?
Cl95 Cl96 Cl94 66(10) 6 . ?
C92 Cl96 Cl94 56.7 . . ?
C93 Cl96 Cl94 54.0 . . ?
Cl93 Cl96 Cl94 0.5(3) 6 . ?
Cl94 C93 Cl94 116.80(19) 6 . ?
Cl94 C93 Cl93 117.2 6 6 ?
Cl94 C93 Cl93 0.4(2) . 6 ?
Cl94 C93 Cl93 0.4(2) 6 . ?
Cl94 C93 Cl93 117.2 . . ?
Cl93 C93 Cl93 117.62(19) 6 . ?
Cl94 C93 Cl96 69.2(4) 6 6 ?
Cl94 C93 Cl96 161.0(3) . 6 ?
Cl93 C93 Cl96 160.8(6) 6 6 ?
Cl93 C93 Cl96 68.9(2) . 6 ?
Cl94 C93 Cl96 161.0(3) 6 . ?
Cl94 C93 Cl96 69.2 . . ?
Cl93 C93 Cl96 68.9(2) 6 . ?
Cl93 C93 Cl96 160.8 . . ?
Cl96 C93 Cl96 111.3(2) 6 . ?
Cl94 C93 Cl95 161.5(7) 6 6 ?
Cl94 C93 Cl95 68.8(2) . 6 ?
Cl93 C93 Cl95 68.4(4) 6 6 ?
Cl93 C93 Cl95 161.3(3) . 6 ?
Cl96 C93 Cl95 111.6 6 6 ?
Cl96 C93 Cl95 0.6(3) . 6 ?
Cl94 C93 Cl95 68.8(2) 6 . ?
Cl94 C93 Cl95 161.5 . . ?
Cl93 C93 Cl95 161.2(3) 6 . ?
Cl93 C93 Cl95 68.4 . . ?
Cl96 C93 Cl95 0.6(3) 6 . ?
Cl96 C93 Cl95 111.6 . . ?
Cl95 C93 Cl95 112.0(2) 6 . ?
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 O2 2.066(4) . ?
Ru C28 2.171(6) . ?
Ru C29 2.174(6) . ?
Ru C24 2.209(8) . ?
Ru C27 2.218(8) . ?
Ru C26 2.244(8) . ?
Ru C25 2.269(7) . ?
Ru P 2.3253(15) . ?
Ru Cl 2.3913(18) . ?
Fe C10 2.008(7) . ?
Fe C6 2.021(7) . ?
Fe C7 2.024(7) . ?
Fe C8 2.025(7) . ?
Fe C2 2.029(5) . ?
Fe C9 2.033(8) . ?
Fe C1 2.036(6) . ?
Fe C5 2.046(7) . ?
Fe C3 2.047(6) . ?
Fe C4 2.053(7) . ?
P C2 1.816(6) . ?
P C12 1.821(7) . ?
P C18 1.831(6) . ?
O1 C11 1.256(8) . ?
O2 C11 1.271(8) . ?
C1 C5 1.419(9) . ?
C1 C2 1.427(8) . ?
C1 C11 1.508(8) . ?
C2 C3 1.416(8) . ?
C3 C4 1.421(10) . ?
C4 C5 1.395(9) . ?
C6 C10 1.366(13) . ?
C6 C7 1.436(10) . ?
C7 C8 1.404(11) . ?
C8 C9 1.429(13) . ?
C9 C10 1.381(13) . ?
C12 C17 1.367(9) . ?
C12 C13 1.407(9) . ?
C13 C14 1.414(11) . ?
C14 C15 1.330(13) . ?
C15 C16 1.387(12) . ?
C16 C17 1.379(10) . ?
C18 C19 1.371(11) . ?
C18 C23 1.402(10) . ?
C19 C20 1.390(9) . ?
C20 C21 1.380(13) . ?
C21 C22 1.407(13) . ?
C22 C23 1.361(10) . ?
C24 C29 1.416(11) . ?
C24 C25 1.422(13) . ?
C24 C30 1.483(14) . ?
C25 C26 1.425(14) . ?
C26 C27 1.415(14) . ?
C27 C28 1.417(10) . ?
C27 C31 1.453(15) . ?
C28 C29 1.435(12) . ?
C31 C33 1.496(11) . ?
C31 C32 1.537(18) . ?
Cl91 C91 0.677(4) 6 ?
Cl91 Cl91 1.357(10) 6 ?
Cl91 C91 1.7417 . ?
Cl91 Cl92 2.359(5) 6 ?
Cl92 C91 1.7738 . ?
Cl92 Cl91 2.360(5) 6 ?
C91 Cl91 0.677(4) 6 ?
C91 C91 1.906(10) 6 ?
Cl93 Cl94 0.017(10) 6 ?
Cl93 C93 1.7099 . ?
Cl93 C92 1.7638 . ?
Cl93 Cl95 1.9533 . ?
Cl93 Cl96 1.961(3) 6 ?
Cl94 Cl93 0.017(10) 6 ?
Cl94 C93 1.6998 . ?
Cl94 C92 1.7543 . ?
Cl94 Cl95 1.956(3) 6 ?
Cl94 Cl96 1.9635 . ?
C92 Cl96 1.701(9) 6 ?
C92 Cl96 1.7012 . ?
C92 Cl95 1.708(9) 6 ?
C92 Cl95 1.7085 . ?
C92 Cl94 1.754(9) 6 ?
C92 Cl93 1.764(9) 6 ?
Cl95 Cl96 0.019(11) 6 ?
Cl95 C93 1.7624 . ?
Cl95 Cl94 1.956(3) 6 ?
Cl96 Cl95 0.019(11) 6 ?
Cl96 C93 1.7556 . ?
Cl96 Cl93 1.961(3) 6 ?
C93 Cl94 1.700(9) 6 ?
C93 Cl93 1.710(9) 6 ?
C93 Cl96 1.755(9) 6 ?
C93 Cl95 1.762(9) 6 ?
