#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:51:16 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179211 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/41/4314125.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_4314125
loop_
_publ_author_name
'Zhaohui Li'
'Alicia M. Beatty'
'Thomas P. Fehlner'
_publ_section_title
;
 Molecular QCA Cells. 1. Structure and Functionalization of an
 Unsymmetrical Dinuclear Mixed-Valence Complex for Surface Binding
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5707
_journal_page_last               5714
_journal_paper_doi               10.1021/ic026254y
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C62 H53 Cl Fe P4 Ru'
_chemical_formula_weight         1114.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                118.1750(10)
_cell_angle_beta                 109.1280(10)
_cell_angle_gamma                90.8880(10)
_cell_formula_units_Z            1
_cell_length_a                   10.0782(5)
_cell_length_b                   12.2991(7)
_cell_length_c                   12.5576(7)
_cell_measurement_reflns_used    5878
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.33
_cell_volume                     1268.99(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14025
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.310
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         6301
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.310
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0004P)²+2.1823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                6097
_reflns_number_total             6301
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic026254ysi20030722_013248_1.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4314125
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 1.5000 0.0000 0.5000 0.01915(7) Uani 1 2 d S . .
Fe1 Fe 1.95738(8) 0.47495(7) 0.96271(7) 0.02244(15) Uani 0.50 1 d P . .
Cl1 Cl 1.3116(3) -0.1687(2) 0.2947(3) 0.0251(5) Uani 0.50 1 d P . .
P1 P 1.30925(7) 0.10662(6) 0.50193(6) 0.02082(13) Uani 1 1 d . . .
P2 P 1.37159(7) -0.04524(6) 0.60383(6) 0.02058(13) Uani 1 1 d . . .
C1 C 1.3109(3) 0.2643(2) 0.6287(3) 0.0239(5) Uani 1 1 d . . .
C2 C 1.4350(3) 0.3415(3) 0.7330(3) 0.0477(9) Uani 1 1 d . . .
H2A H 1.5239 0.3127 0.7419 0.057 Uiso 1 1 d R . .
C3 C 1.4301(4) 0.4617(4) 0.8246(4) 0.0735(15) Uani 1 1 d . . .
H3A H 1.5171 0.5161 0.8960 0.088 Uiso 1 1 d R . .
C4 C 1.3042(4) 0.5032(3) 0.8150(4) 0.0481(9) Uani 1 1 d . . .
H4A H 1.3032 0.5863 0.8792 0.058 Uiso 1 1 d R . .
C5 C 1.1799(4) 0.4267(3) 0.7131(3) 0.0345(6) Uani 1 1 d . . .
H5A H 1.0906 0.4544 0.7074 0.041 Uiso 1 1 d R . .
C6 C 1.1829(3) 0.3079(3) 0.6195(3) 0.0323(6) Uani 1 1 d . . .
H6A H 1.0957 0.2554 0.5470 0.039 Uiso 1 1 d R . .
C7 C 1.1935(3) 0.1097(2) 0.3578(2) 0.0229(5) Uani 1 1 d . . .
C8 C 1.2418(3) 0.2018(3) 0.3357(3) 0.0295(6) Uani 1 1 d . . .
H8A H 1.3321 0.2592 0.3954 0.035 Uiso 1 1 d R . .
C9 C 1.1590(3) 0.2122(3) 0.2292(3) 0.0317(6) Uani 1 1 d . . .
H9A H 1.1933 0.2746 0.2139 0.038 Uiso 1 1 d R . .
C10 C 1.0270(3) 0.1317(3) 0.1443(3) 0.0297(6) Uani 1 1 d . . .
H10A H 0.9692 0.1391 0.0711 0.036 Uiso 1 1 d R . .
C11 C 0.9797(3) 0.0390(3) 0.1639(3) 0.0297(6) Uani 1 1 d . . .
H11A H 0.8882 -0.0167 0.1049 0.036 Uiso 1 1 d R . .
C12 C 1.0628(3) 0.0274(3) 0.2700(3) 0.0255(5) Uani 1 1 d . . .
H12A H 1.0296 -0.0380 0.2820 0.031 Uiso 1 1 d R . .
C13 C 1.2085(3) 0.0028(2) 0.5308(3) 0.0229(5) Uani 1 1 d . . .
H13A H 1.1399 -0.0664 0.4517 0.027 Uiso 1 1 d R . .
H13B H 1.1635 0.0476 0.5912 0.027 Uiso 1 1 d R . .
C14 C 1.3104(3) -0.2031(2) 0.5703(2) 0.0226(5) Uani 1 1 d . . .
C15 C 1.3562(3) -0.3052(3) 0.4890(3) 0.0278(5) Uani 1 1 d . . .
H15A H 1.4161 -0.2930 0.4482 0.033 Uiso 1 1 d R . .
C16 C 1.3138(3) -0.4254(3) 0.4655(3) 0.0327(6) Uani 1 1 d . . .
H16A H 1.3485 -0.4947 0.4122 0.039 Uiso 1 1 d R . .
C17 C 1.2226(3) -0.4445(3) 0.5199(3) 0.0347(6) Uani 1 1 d . . .
H17A H 1.1929 -0.5277 0.5028 0.042 Uiso 1 1 d R . .
C18 C 1.1749(3) -0.3439(3) 0.5991(3) 0.0327(6) Uani 1 1 d . . .
H18A H 1.1105 -0.3574 0.6355 0.039 Uiso 1 1 d R . .
C19 C 1.2190(3) -0.2232(2) 0.6247(3) 0.0264(5) Uani 1 1 d . . .
H19A H 1.1872 -0.1535 0.6809 0.032 Uiso 1 1 d R . .
C20 C 1.4262(3) 0.0496(2) 0.7806(2) 0.0227(5) Uani 1 1 d . . .
C21 C 1.5620(3) 0.0467(3) 0.8569(3) 0.0278(5) Uani 1 1 d . . .
H21A H 1.6223 -0.0012 0.8150 0.033 Uiso 1 1 d R . .
C22 C 1.6086(3) 0.1124(3) 0.9924(3) 0.0323(6) Uani 1 1 d . . .
H22A H 1.7019 0.1104 1.0441 0.039 Uiso 1 1 d R . .
C23 C 1.5221(3) 0.1816(3) 1.0531(3) 0.0328(6) Uani 1 1 d . . .
H23A H 1.5545 0.2265 1.1467 0.039 Uiso 1 1 d R . .
C24 C 1.3886(3) 0.1869(3) 0.9788(3) 0.0322(6) Uani 1 1 d . . .
H24A H 1.3281 0.2344 1.0208 0.039 Uiso 1 1 d R . .
C25 C 1.3409(3) 0.1213(3) 0.8430(3) 0.0278(5) Uani 1 1 d . . .
H25A H 1.2488 0.1261 0.7922 0.033 Uiso 1 1 d R . .
C31 C 1.8932(5) 0.2808(5) 0.8674(5) 0.0219(9) Uani 0.50 1 d P . .
C32 C 1.9272(11) 0.3377(11) 1.0045(11) 0.0246(18) Uani 0.50 1 d P . .
H32A H 1.8583 0.3325 1.0404 0.029 Uiso 0.50 1 d PR . .
C33 C 2.0689(9) 0.4063(7) 1.0753(8) 0.0341(18) Uani 0.50 1 d P . .
H33A H 2.1146 0.4515 1.1688 0.041 Uiso 0.50 1 d PR . .
C34 C 2.1268(10) 0.3908(11) 0.9819(13) 0.037(3) Uani 0.50 1 d P . .
H34A H 2.2229 0.4254 1.0002 0.045 Uiso 0.50 1 d PR . .
C35 C 2.0219(8) 0.3162(7) 0.8558(8) 0.0266(14) Uani 0.50 1 d P . .
H35A H 2.0301 0.2937 0.7742 0.032 Uiso 0.50 1 d PR . .
C36 C 1.7613(8) 0.2019(6) 0.7604(7) 0.0232(11) Uani 0.50 1 d P . .
C37 C 1.6574(12) 0.1301(7) 0.6685(10) 0.0191(19) Uani 0.50 1 d P . .
C41 C 1.7943(6) 0.5406(5) 0.8786(6) 0.0288(11) Uani 0.50 1 d P . .
H41A H 1.7067 0.4864 0.8080 0.035 Uiso 0.50 1 d PR . .
C42 C 1.9208(9) 0.5733(7) 0.8664(8) 0.0281(15) Uani 0.50 1 d P . .
H42A H 1.9313 0.5498 0.7855 0.034 Uiso 0.50 1 d PR . .
C43 C 2.0275(12) 0.6472(13) 0.9943(15) 0.035(3) Uani 0.50 1 d P . .
H43A H 2.1253 0.6819 1.0171 0.043 Uiso 0.50 1 d PR . .
C44 C 1.9665(9) 0.6614(7) 1.0859(8) 0.0288(16) Uani 0.50 1 d P . .
H44A H 2.0152 0.7053 1.1791 0.035 Uiso 0.50 1 d PR . .
C45 C 1.8248(10) 0.5952(10) 1.0149(10) 0.0244(16) Uani 0.50 1 d P . .
H45A H 1.7565 0.5876 1.0505 0.029 Uiso 0.50 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'
Cl Cl 0.1484 0.1585 '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'
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
C37 Ru1 C37 180.000(1) . 2_856 ?
C37 Ru1 P2 94.2(3) . . ?
C37 Ru1 P2 85.8(3) 2_856 . ?
C37 Ru1 P2 85.8(3) . 2_856 ?
C37 Ru1 P2 94.2(3) 2_856 2_856 ?
P2 Ru1 P2 180.000(1) . 2_856 ?
C37 Ru1 P1 100.9(3) . . ?
C37 Ru1 P1 79.1(3) 2_856 . ?
P2 Ru1 P1 70.47(2) . . ?
P2 Ru1 P1 109.53(2) 2_856 . ?
C37 Ru1 P1 79.1(3) . 2_856 ?
C37 Ru1 P1 100.9(3) 2_856 2_856 ?
P2 Ru1 P1 109.53(2) . 2_856 ?
P2 Ru1 P1 70.47(2) 2_856 2_856 ?
P1 Ru1 P1 180.0 . 2_856 ?
C37 Ru1 Cl1 177.0(4) . . ?
C37 Ru1 Cl1 3.0(4) 2_856 . ?
P2 Ru1 Cl1 84.97(7) . . ?
P2 Ru1 Cl1 95.03(7) 2_856 . ?
P1 Ru1 Cl1 81.56(7) . . ?
P1 Ru1 Cl1 98.44(7) 2_856 . ?
C37 Ru1 Cl1 3.0(4) . 2_856 ?
C37 Ru1 Cl1 177.0(4) 2_856 2_856 ?
P2 Ru1 Cl1 95.03(7) . 2_856 ?
P2 Ru1 Cl1 84.97(7) 2_856 2_856 ?
P1 Ru1 Cl1 98.44(7) . 2_856 ?
P1 Ru1 Cl1 81.56(7) 2_856 2_856 ?
Cl1 Ru1 Cl1 180.0 . 2_856 ?
Fe1 Fe1 C33 92.9(3) 2_967 2_967 ?
Fe1 Fe1 C44 92.6(3) 2_967 2_967 ?
C33 Fe1 C44 137.5(4) 2_967 2_967 ?
Fe1 Fe1 C34 88.1(4) 2_967 2_967 ?
C33 Fe1 C34 46.8(5) 2_967 2_967 ?
C44 Fe1 C34 175.5(5) 2_967 2_967 ?
Fe1 Fe1 C43 88.7(4) 2_967 2_967 ?
C33 Fe1 C43 175.5(5) 2_967 2_967 ?
C44 Fe1 C43 46.5(5) 2_967 2_967 ?
C34 Fe1 C43 129.1(6) 2_967 2_967 ?
Fe1 Fe1 C34 63.8(4) 2_967 . ?
C33 Fe1 C34 129.6(4) 2_967 . ?
C44 Fe1 C34 29.1(4) 2_967 . ?
C34 Fe1 C34 151.84(17) 2_967 . ?
C43 Fe1 C34 54.8(5) 2_967 . ?
Fe1 Fe1 C33 59.1(2) 2_967 . ?
C33 Fe1 C33 151.97(12) 2_967 . ?
C44 Fe1 C33 52.2(4) 2_967 . ?
C34 Fe1 C33 124.9(5) 2_967 . ?
C43 Fe1 C33 29.9(5) 2_967 . ?
C34 Fe1 C33 40.9(4) . . ?
Fe1 Fe1 C45 97.4(3) 2_967 . ?
C33 Fe1 C45 56.1(4) 2_967 . ?
C44 Fe1 C45 162.8(4) 2_967 . ?
C34 Fe1 C45 13.3(4) 2_967 . ?
C43 Fe1 C45 119.5(5) 2_967 . ?
C34 Fe1 C45 159.1(6) . . ?
C33 Fe1 C45 122.7(4) . . ?
Fe1 Fe1 C43 63.3(4) 2_967 . ?
C33 Fe1 C43 29.9(5) 2_967 . ?
C44 Fe1 C43 129.5(4) 2_967 . ?
C34 Fe1 C43 54.6(5) 2_967 . ?
C43 Fe1 C43 152.04(19) 2_967 . ?
C34 Fe1 C43 107.9(5) . . ?
C33 Fe1 C43 122.2(5) . . ?
C45 Fe1 C43 67.7(4) . . ?
Fe1 Fe1 C32 97.3(3) 2_967 . ?
C33 Fe1 C32 162.9(4) 2_967 . ?
C44 Fe1 C32 55.9(4) 2_967 . ?
C34 Fe1 C32 119.6(5) 2_967 . ?
C43 Fe1 C32 12.8(5) 2_967 . ?
C34 Fe1 C32 67.4(4) . . ?
C33 Fe1 C32 40.4(4) . . ?
C45 Fe1 C32 108.7(4) . . ?
C43 Fe1 C32 158.5(7) . . ?
Fe1 Fe1 C42 103.3(3) 2_967 . ?
C33 Fe1 C42 16.5(3) 2_967 . ?
C44 Fe1 C42 123.1(4) 2_967 . ?
C34 Fe1 C42 61.0(5) 2_967 . ?
C43 Fe1 C42 165.1(5) 2_967 . ?
C34 Fe1 C42 122.9(4) . . ?
C33 Fe1 C42 158.7(4) . . ?
C45 Fe1 C42 68.1(3) . . ?
C43 Fe1 C42 40.9(5) . . ?
C32 Fe1 C42 159.4(4) . . ?
Fe1 Fe1 C35 103.4(2) 2_967 . ?
C33 Fe1 C35 123.0(4) 2_967 . ?
C44 Fe1 C35 16.7(3) 2_967 . ?
C34 Fe1 C35 165.9(5) 2_967 . ?
C43 Fe1 C35 60.5(5) 2_967 . ?
C34 Fe1 C35 40.4(4) . . ?
C33 Fe1 C35 68.9(3) . . ?
C45 Fe1 C35 159.2(3) . . ?
C43 Fe1 C35 123.3(4) . . ?
C32 Fe1 C35 67.8(4) . . ?
C42 Fe1 C35 107.5(3) . . ?
C37 Cl1 C36 148.3(19) 2_856 2_856 ?
C37 Cl1 C31 153.3(17) 2_856 2_856 ?
C36 Cl1 C31 5.1(4) 2_856 2_856 ?
C37 Cl1 Ru1 12.5(16) 2_856 . ?
C36 Cl1 Ru1 159.4(5) 2_856 . ?
C31 Cl1 Ru1 163.9(2) 2_856 . ?
C7 P1 C1 99.41(12) . . ?
C7 P1 C13 109.11(12) . . ?
C1 P1 C13 102.38(12) . . ?
C7 P1 Ru1 121.98(8) . . ?
C1 P1 Ru1 127.26(9) . . ?
C13 P1 Ru1 93.90(8) . . ?
C7 P1 P2 142.67(9) . . ?
C1 P1 P2 110.01(8) . . ?
C13 P1 P2 43.35(8) . . ?
Ru1 P1 P2 54.613(19) . . ?
C20 P2 C14 102.46(11) . . ?
C20 P2 C13 106.83(12) . . ?
C14 P2 C13 105.81(11) . . ?
C20 P2 Ru1 120.05(8) . . ?
C14 P2 Ru1 125.06(9) . . ?
C13 P2 Ru1 94.11(8) . . ?
C20 P2 P1 108.69(8) . . ?
C14 P2 P1 141.18(8) . . ?
C13 P2 P1 43.26(8) . . ?
Ru1 P2 P1 54.920(19) . . ?
C2 C1 C6 118.8(3) . . ?
C2 C1 P1 122.0(2) . . ?
C6 C1 P1 119.2(2) . . ?
C1 C2 C3 119.3(3) . . ?
C4 C3 C2 121.4(3) . . ?
C3 C4 C5 119.8(3) . . ?
C4 C5 C6 119.7(3) . . ?
C5 C6 C1 120.9(3) . . ?
C12 C7 C8 118.8(2) . . ?
C12 C7 P1 124.4(2) . . ?
C8 C7 P1 116.8(2) . . ?
C9 C8 C7 120.6(3) . . ?
C10 C9 C8 120.0(3) . . ?
C11 C10 C9 119.8(2) . . ?
C10 C11 C12 120.4(3) . . ?
C7 C12 C11 120.3(2) . . ?
P1 C13 P2 93.40(11) . . ?
C19 C14 C15 119.3(2) . . ?
C19 C14 P2 121.2(2) . . ?
C15 C14 P2 119.5(2) . . ?
C16 C15 C14 120.2(3) . . ?
C17 C16 C15 120.1(3) . . ?
C18 C17 C16 120.1(3) . . ?
C17 C18 C19 120.0(3) . . ?
C18 C19 C14 120.3(3) . . ?
C25 C20 C21 118.8(2) . . ?
C25 C20 P2 124.3(2) . . ?
C21 C20 P2 116.9(2) . . ?
C22 C21 C20 120.2(3) . . ?
C23 C22 C21 120.4(3) . . ?
C22 C23 C24 119.9(3) . . ?
C23 C24 C25 120.0(3) . . ?
C24 C25 C20 120.6(3) . . ?
C44 C31 C32 80.1(6) 2_967 . ?
C44 C31 C43 60.7(6) 2_967 2_967 ?
C32 C31 C43 19.4(5) . 2_967 ?
C44 C31 C35 25.2(3) 2_967 . ?
C32 C31 C35 105.3(6) . . ?
C43 C31 C35 85.9(6) 2_967 . ?
C44 C31 C36 150.8(6) 2_967 . ?
C32 C31 C36 129.0(6) . . ?
C43 C31 C36 148.5(6) 2_967 . ?
C35 C31 C36 125.7(5) . . ?
C44 C31 Fe1 57.9(4) 2_967 . ?
C32 C31 Fe1 68.3(5) . . ?
C43 C31 Fe1 59.0(5) 2_967 . ?
C35 C31 Fe1 68.5(4) . . ?
C36 C31 Fe1 128.5(4) . . ?
C44 C31 Cl1 151.2(5) 2_967 2_856 ?
C32 C31 Cl1 128.7(5) . 2_856 ?
C43 C31 Cl1 148.1(5) 2_967 2_856 ?
C35 C31 Cl1 126.0(5) . 2_856 ?
C36 C31 Cl1 2.7(2) . 2_856 ?
Fe1 C31 Cl1 125.8(2) . 2_856 ?
C43 C32 C33 30(3) 2_967 . ?
C43 C32 C31 81(3) 2_967 . ?
C33 C32 C31 110.6(8) . . ?
C43 C32 C42 51(3) 2_967 2_967 ?
C33 C32 C42 20.9(5) . 2_967 ?
C31 C32 C42 131.5(8) . 2_967 ?
C43 C32 C44 32(3) 2_967 2_967 ?
C33 C32 C44 62.1(6) . 2_967 ?
C31 C32 C44 48.6(4) . 2_967 ?
C42 C32 C44 82.9(6) 2_967 2_967 ?
C43 C32 Fe1 56(3) 2_967 . ?
C33 C32 Fe1 69.3(5) . . ?
C31 C32 Fe1 71.1(5) . . ?
C42 C32 Fe1 81.6(5) 2_967 . ?
C44 C32 Fe1 54.7(4) 2_967 . ?
C43 C32 Fe1 43(3) 2_967 2_967 ?
C33 C32 Fe1 47.2(5) . 2_967 ?
C31 C32 Fe1 89.7(5) . 2_967 ?
C42 C32 Fe1 57.9(4) 2_967 2_967 ?
C44 C32 Fe1 57.4(4) 2_967 2_967 ?
Fe1 C32 Fe1 23.65(13) . 2_967 ?
C42 C33 C43 119(2) 2_967 2_967 ?
C42 C33 C41 84.5(13) 2_967 2_967 ?
C43 C33 C41 155.9(13) 2_967 2_967 ?
C42 C33 C32 105.6(16) 2_967 . ?
C43 C33 C32 13.7(11) 2_967 . ?
C41 C33 C32 169.4(9) 2_967 . ?
C42 C33 C34 148.0(17) 2_967 . ?
C43 C33 C34 92.5(11) 2_967 . ?
C41 C33 C34 63.6(7) 2_967 . ?
C32 C33 C34 106.2(8) . . ?
C42 C33 C44 174.9(16) 2_967 2_967 ?
C43 C33 C44 57.0(9) 2_967 2_967 ?
C41 C33 C44 99.0(7) 2_967 2_967 ?
C32 C33 C44 70.7(6) . 2_967 ?
C34 C33 C44 35.5(6) . 2_967 ?
C42 C33 Fe1 110.6(13) 2_967 2_967 ?
C43 C33 Fe1 91.3(9) 2_967 2_967 ?
C41 C33 Fe1 82.6(5) 2_967 2_967 ?
C32 C33 Fe1 96.5(6) . 2_967 ?
C34 C33 Fe1 69.3(6) . 2_967 ?
C44 C33 Fe1 73.6(4) 2_967 2_967 ?
C42 C33 C45 136.3(15) 2_967 2_967 ?
C43 C33 C45 104.1(11) 2_967 2_967 ?
C41 C33 C45 51.9(5) 2_967 2_967 ?
C32 C33 C45 117.8(8) . 2_967 ?
C34 C33 C45 11.6(6) . 2_967 ?
C44 C33 C45 47.1(5) 2_967 2_967 ?
Fe1 C33 C45 70.2(5) 2_967 2_967 ?
C42 C33 Fe1 126.2(14) 2_967 . ?
C43 C33 Fe1 63.5(9) 2_967 . ?
C41 C33 Fe1 106.6(5) 2_967 . ?
C32 C33 Fe1 70.3(5) . . ?
C34 C33 Fe1 69.3(6) . . ?
C44 C33 Fe1 56.3(3) 2_967 . ?
Fe1 C33 Fe1 28.03(12) 2_967 . ?
C45 C33 Fe1 75.8(5) 2_967 . ?
C45 C34 C44 139(3) 2_967 2_967 ?
C45 C34 C35 117(3) 2_967 . ?
C44 C34 C35 22.0(7) 2_967 . ?
C45 C34 C33 133(3) 2_967 . ?
C44 C34 C33 87.7(9) 2_967 . ?
C35 C34 C33 109.7(7) . . ?
C45 C34 C41 78(2) 2_967 2_967 ?
C44 C34 C41 142.9(12) 2_967 2_967 ?
C35 C34 C41 164.9(9) . 2_967 ?
C33 C34 C41 55.3(6) . 2_967 ?
C45 C34 C43 168(3) 2_967 2_967 ?
C44 C34 C43 53.0(8) 2_967 2_967 ?
C35 C34 C43 74.9(7) . 2_967 ?
C33 C34 C43 34.8(6) . 2_967 ?
C41 C34 C43 90.0(8) 2_967 2_967 ?
C45 C34 Fe1 109(3) 2_967 2_967 ?
C44 C34 Fe1 89.6(8) 2_967 2_967 ?
C35 C34 Fe1 98.3(7) . 2_967 ?
C33 C34 Fe1 63.9(6) . 2_967 ?
C41 C34 Fe1 76.9(6) 2_967 2_967 ?
C43 C34 Fe1 69.0(6) 2_967 2_967 ?
C45 C34 C42 124(3) 2_967 2_967 ?
C44 C34 C42 97.3(9) 2_967 2_967 ?
C35 C34 C42 119.3(7) . 2_967 ?
C33 C34 C42 9.6(5) . 2_967 ?
C41 C34 C42 45.7(5) 2_967 2_967 ?
C43 C34 C42 44.3(6) 2_967 2_967 ?
Fe1 C34 C42 65.3(4) 2_967 2_967 ?
C45 C34 Fe1 127(3) 2_967 . ?
C44 C34 Fe1 61.7(7) 2_967 . ?
C35 C34 Fe1 70.8(5) . . ?
C33 C34 Fe1 69.8(5) . . ?
C41 C34 Fe1 102.2(7) 2_967 . ?
C43 C34 Fe1 56.8(5) 2_967 . ?
Fe1 C34 Fe1 28.16(17) 2_967 . ?
C42 C34 Fe1 75.6(4) 2_967 . ?
C44 C35 C34 36.6(12) 2_967 . ?
C44 C35 C31 71.6(13) 2_967 . ?
C34 C35 C31 108.2(7) . . ?
C44 C35 C45 51.8(12) 2_967 2_967 ?
C34 C35 C45 15.2(5) . 2_967 ?
C31 C35 C45 123.4(7) . 2_967 ?
C44 C35 C43 24.6(12) 2_967 2_967 ?
C34 C35 C43 61.2(6) . 2_967 ?
C31 C35 C43 47.0(5) . 2_967 ?
C45 C35 C43 76.4(6) 2_967 2_967 ?
C44 C35 Fe1 56.2(11) 2_967 . ?
C34 C35 Fe1 68.8(6) . . ?
C31 C35 Fe1 70.7(4) . . ?
C45 C35 Fe1 77.5(4) 2_967 . ?
C43 C35 Fe1 53.9(5) 2_967 . ?
C44 C35 Fe1 44.5(11) 2_967 2_967 ?
C34 C35 Fe1 47.1(5) . 2_967 ?
C31 C35 Fe1 85.9(4) . 2_967 ?
C45 C35 Fe1 55.2(4) 2_967 2_967 ?
C43 C35 Fe1 53.6(4) 2_967 2_967 ?
Fe1 C35 Fe1 22.26(9) . 2_967 ?
Cl1 C36 C37 12.2(7) 2_856 . ?
Cl1 C36 C31 172.2(7) 2_856 . ?
C37 C36 C31 175.3(7) . . ?
Cl1 C37 C36 19.5(12) 2_856 . ?
Cl1 C37 Ru1 165(2) 2_856 . ?
C36 C37 Ru1 172.2(9) . . ?
C33 C41 C42 26.0(3) 2_967 . ?
C33 C41 C45 81.1(6) 2_967 . ?
C42 C41 C45 107.1(6) . . ?
C33 C41 C34 61.2(6) 2_967 2_967 ?
C42 C41 C34 87.2(6) . 2_967 ?
C45 C41 C34 19.9(4) . 2_967 ?
C33 C41 Fe1 57.5(4) 2_967 . ?
C42 C41 Fe1 69.7(4) . . ?
C45 C41 Fe1 69.0(4) . . ?
C34 C41 Fe1 59.6(5) 2_967 . ?
C33 C42 C41 69.5(14) 2_967 . ?
C33 C42 C43 38.3(13) 2_967 . ?
C41 C42 C43 107.8(8) . . ?
C33 C42 C32 53.5(13) 2_967 2_967 ?
C41 C42 C32 123.0(7) . 2_967 ?
C43 C42 C32 15.2(6) . 2_967 ?
C33 C42 C34 22.4(13) 2_967 2_967 ?
C41 C42 C34 47.2(4) . 2_967 ?
C43 C42 C34 60.6(6) . 2_967 ?
C32 C42 C34 75.8(6) 2_967 2_967 ?
C33 C42 Fe1 52.9(11) 2_967 . ?
C41 C42 Fe1 70.0(4) . . ?
C43 C42 Fe1 69.2(6) . . ?
C32 C42 Fe1 77.9(5) 2_967 . ?
C34 C42 Fe1 53.7(4) 2_967 . ?
C33 C42 Fe1 41.9(11) 2_967 2_967 ?
C41 C42 Fe1 85.3(4) . 2_967 ?
C43 C42 Fe1 47.5(6) . 2_967 ?
C32 C42 Fe1 55.6(4) 2_967 2_967 ?
C34 C42 Fe1 53.1(4) 2_967 2_967 ?
Fe1 C42 Fe1 22.30(9) . 2_967 ?
C32 C43 C33 137(4) 2_967 2_967 ?
C32 C43 C44 137(4) 2_967 . ?
C33 C43 C44 86.3(10) 2_967 . ?
C32 C43 C42 114(3) 2_967 . ?
C33 C43 C42 22.4(8) 2_967 . ?
C44 C43 C42 108.6(8) . . ?
C32 C43 C31 80(3) 2_967 2_967 ?
C33 C43 C31 143.8(12) 2_967 2_967 ?
C44 C43 C31 57.5(7) . 2_967 ?
C42 C43 C31 166.0(9) . 2_967 ?
C32 C43 C34 171(4) 2_967 2_967 ?
C33 C43 C34 52.8(8) 2_967 2_967 ?
C44 C43 C34 33.5(6) . 2_967 ?
C42 C43 C34 75.1(7) . 2_967 ?
C31 C43 C34 91.0(8) 2_967 2_967 ?
C32 C43 Fe1 111(3) 2_967 2_967 ?
C33 C43 Fe1 86.6(9) 2_967 2_967 ?
C44 C43 Fe1 65.4(6) . 2_967 ?
C42 C43 Fe1 97.2(7) . 2_967 ?
C31 C43 Fe1 78.4(7) 2_967 2_967 ?
C34 C43 Fe1 68.4(6) 2_967 2_967 ?
C32 C43 C35 127(3) 2_967 2_967 ?
C33 C43 C35 96.7(10) 2_967 2_967 ?
C44 C43 C35 10.4(5) . 2_967 ?
C42 C43 C35 119.0(7) . 2_967 ?
C31 C43 C35 47.1(5) 2_967 2_967 ?
C34 C43 C35 43.9(6) 2_967 2_967 ?
Fe1 C43 C35 65.6(5) 2_967 2_967 ?
C32 C43 Fe1 127(3) 2_967 . ?
C33 C43 Fe1 58.9(7) 2_967 . ?
C44 C43 Fe1 70.5(5) . . ?
C42 C43 Fe1 69.9(6) . . ?
C31 C43 Fe1 103.6(7) 2_967 . ?
C34 C43 Fe1 56.4(5) 2_967 . ?
Fe1 C43 Fe1 27.96(18) 2_967 . ?
C35 C43 Fe1 75.7(5) 2_967 . ?
C35 C44 C34 121.4(18) 2_967 2_967 ?
C35 C44 C31 83.2(13) 2_967 2_967 ?
C34 C44 C31 155.3(12) 2_967 2_967 ?
C35 C44 C45 107.8(15) 2_967 . ?
C34 C44 C45 13.6(10) 2_967 . ?
C31 C44 C45 168.9(8) 2_967 . ?
C35 C44 C43 145.0(17) 2_967 . ?
C34 C44 C43 93.5(11) 2_967 . ?
C31 C44 C43 61.8(7) 2_967 . ?
C45 C44 C43 107.1(8) . . ?
C35 C44 C33 177.4(15) 2_967 2_967 ?
C34 C44 C33 56.8(9) 2_967 2_967 ?
C31 C44 C33 98.6(6) 2_967 2_967 ?
C45 C44 C33 70.3(6) . 2_967 ?
C43 C44 C33 36.7(6) . 2_967 ?
C35 C44 Fe1 107.0(13) 2_967 2_967 ?
C34 C44 Fe1 89.2(9) 2_967 2_967 ?
C31 C44 Fe1 81.3(4) 2_967 2_967 ?
C45 C44 Fe1 95.0(6) . 2_967 ?
C43 C44 Fe1 68.2(7) . 2_967 ?
C33 C44 Fe1 71.4(4) 2_967 2_967 ?
C35 C44 C32 134.6(15) 2_967 2_967 ?
C34 C44 C32 104.0(10) 2_967 2_967 ?
C31 C44 C32 51.3(5) 2_967 2_967 ?
C45 C44 C32 117.6(7) . 2_967 ?
C43 C44 C32 10.5(8) . 2_967 ?
C33 C44 C32 47.2(5) 2_967 2_967 ?
Fe1 C44 C32 69.4(5) 2_967 2_967 ?
C35 C44 Fe1 123.4(13) 2_967 . ?
C34 C44 Fe1 61.9(8) 2_967 . ?
C31 C44 Fe1 105.0(5) 2_967 . ?
C45 C44 Fe1 69.2(5) . . ?
C43 C44 Fe1 68.9(6) . . ?
C33 C44 Fe1 54.3(3) 2_967 . ?
Fe1 C44 Fe1 27.61(12) 2_967 . ?
C32 C44 Fe1 75.0(5) 2_967 . ?
C34 C45 C44 28(2) 2_967 . ?
C34 C45 C41 82(2) 2_967 . ?
C44 C45 C41 109.5(8) . . ?
C34 C45 C35 48(2) 2_967 2_967 ?
C44 C45 C35 20.3(4) . 2_967 ?
C41 C45 C35 129.8(7) . 2_967 ?
C34 C45 C33 35(2) 2_967 2_967 ?
C44 C45 C33 62.5(6) . 2_967 ?
C41 C45 C33 47.0(4) . 2_967 ?
C35 C45 C33 82.8(6) 2_967 2_967 ?
C34 C45 Fe1 57(2) 2_967 . ?
C44 C45 Fe1 70.9(5) . . ?
C41 C45 Fe1 70.0(4) . . ?
C35 C45 Fe1 81.7(5) 2_967 . ?
C33 C45 Fe1 53.7(4) 2_967 . ?
C34 C45 Fe1 43(2) 2_967 2_967 ?
C44 C45 Fe1 48.8(4) . 2_967 ?
C41 C45 Fe1 88.4(5) . 2_967 ?
C35 C45 Fe1 58.1(4) 2_967 2_967 ?
C33 C45 Fe1 56.6(4) 2_967 2_967 ?
Fe1 C45 Fe1 23.68(11) . 2_967 ?
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
Ru1 C37 2.019(9) . ?
Ru1 C37 2.019(9) 2_856 ?
Ru1 P2 2.3352(6) . ?
Ru1 P2 2.3352(6) 2_856 ?
Ru1 P1 2.3440(6) . ?
Ru1 P1 2.3440(6) 2_856 ?
Ru1 Cl1 2.485(2) . ?
Ru1 Cl1 2.485(2) 2_856 ?
Fe1 Fe1 0.9520(14) 2_967 ?
Fe1 C33 1.738(8) 2_967 ?
Fe1 C44 1.776(7) 2_967 ?
Fe1 C34 1.810(12) 2_967 ?
Fe1 C43 1.814(13) 2_967 ?
Fe1 C34 2.016(11) . ?
Fe1 C33 2.023(8) . ?
Fe1 C45 2.030(10) . ?
Fe1 C43 2.030(12) . ?
Fe1 C32 2.036(11) . ?
Fe1 C42 2.040(7) . ?
Fe1 C35 2.043(7) . ?
Cl1 C37 0.480(8) 2_856 ?
Cl1 C36 0.759(7) 2_856 ?
Cl1 C31 2.194(5) 2_856 ?
P1 C7 1.823(3) . ?
P1 C1 1.834(3) . ?
P1 C13 1.853(3) . ?
P1 P2 2.6995(9) . ?
P2 C20 1.823(3) . ?
P2 C14 1.830(3) . ?
P2 C13 1.856(2) . ?
C1 C2 1.378(4) . ?
C1 C6 1.395(4) . ?
C2 C3 1.394(5) . ?
C3 C4 1.365(5) . ?
C4 C5 1.367(5) . ?
C5 C6 1.386(4) . ?
C7 C12 1.389(4) . ?
C7 C8 1.402(4) . ?
C8 C9 1.391(4) . ?
C9 C10 1.385(4) . ?
C10 C11 1.383(4) . ?
C11 C12 1.396(4) . ?
C14 C19 1.394(4) . ?
C14 C15 1.396(4) . ?
C15 C16 1.392(4) . ?
C16 C17 1.386(4) . ?
C17 C18 1.386(4) . ?
C18 C19 1.392(4) . ?
C20 C25 1.394(4) . ?
C20 C21 1.402(4) . ?
C21 C22 1.391(4) . ?
C22 C23 1.383(4) . ?
C23 C24 1.387(4) . ?
C24 C25 1.393(4) . ?
C31 C44 1.371(9) 2_967 ?
C31 C32 1.428(13) . ?
C31 C43 1.433(16) 2_967 ?
C31 C35 1.435(9) . ?
C31 C36 1.440(9) . ?
C31 Cl1 2.194(5) 2_856 ?
C32 C43 0.483(12) 2_967 ?
C32 C33 1.401(12) . ?
C32 C42 1.678(12) 2_967 ?
C32 C44 1.801(14) 2_967 ?
C32 Fe1 2.354(11) 2_967 ?
C33 C42 0.620(8) 2_967 ?
C33 C43 1.011(14) 2_967 ?
C33 C41 1.325(10) 2_967 ?
C33 C34 1.412(15) . ?
C33 C44 1.687(12) 2_967 ?
C33 Fe1 1.738(8) 2_967 ?
C33 C45 1.790(13) 2_967 ?
C34 C45 0.497(9) 2_967 ?
C34 C44 0.980(13) 2_967 ?
C34 C35 1.403(14) . ?
C34 C41 1.444(14) 2_967 ?
C34 C43 1.772(13) 2_967 ?
C34 Fe1 1.810(12) 2_967 ?
C34 C42 1.966(15) 2_967 ?
C35 C44 0.615(7) 2_967 ?
C35 C45 1.686(11) 2_967 ?
C35 C43 1.953(16) 2_967 ?
C35 Fe1 2.445(8) 2_967 ?
C36 Cl1 0.759(7) 2_856 ?
C36 C37 1.194(10) . ?
C37 Cl1 0.480(8) 2_856 ?
C41 C33 1.325(10) 2_967 ?
C41 C42 1.407(10) . ?
C41 C45 1.427(11) . ?
C41 C34 1.444(14) 2_967 ?
C42 C33 0.620(8) 2_967 ?
C42 C43 1.422(16) . ?
C42 C32 1.678(12) 2_967 ?
C42 C34 1.966(15) 2_967 ?
C42 Fe1 2.442(7) 2_967 ?
C43 C32 0.483(12) 2_967 ?
C43 C33 1.011(14) 2_967 ?
C43 C44 1.417(15) . ?
C43 C31 1.433(16) 2_967 ?
C43 C34 1.772(13) 2_967 ?
C43 Fe1 1.814(13) 2_967 ?
C43 C35 1.953(16) 2_967 ?
C44 C35 0.615(7) 2_967 ?
C44 C34 0.980(13) 2_967 ?
C44 C31 1.371(9) 2_967 ?
C44 C45 1.393(11) . ?
C44 C33 1.687(12) 2_967 ?
C44 Fe1 1.776(7) 2_967 ?
C44 C32 1.801(14) 2_967 ?
C45 C34 0.497(9) 2_967 ?
C45 C35 1.686(11) 2_967 ?
C45 C33 1.790(13) 2_967 ?
C45 Fe1 2.350(9) 2_967 ?
