#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/07/4060747.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_4060747
loop_
_publ_author_name
'Masako Terada'
'Munetaka Akita'
_publ_section_title
;
 Formal Hydrogenation of a Permetalated Ethene, (μ4-C=
 C)Fe2Ru2(η5-C5Me5)2(CO)8(dppm), via Successive Protonation-Hydride
 Reduction Leading to C2Hn Cluster Compounds
;
_journal_name_full               Organometallics
_journal_page_first              355
_journal_page_last               364
_journal_paper_doi               10.1021/om020722u
_journal_volume                  22
_journal_year                    2003
_chemical_formula_moiety         'C33 H35 Cl Fe2 O10 Ru2 '
_chemical_formula_sum            'C33 H35 Cl Fe2 O10 Ru2'
_chemical_formula_weight         940.92
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.139(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.920(6)
_cell_length_b                   11.830(1)
_cell_length_c                   18.874(2)
_cell_measurement_temperature    213
_cell_volume                     3487(1)
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SHELXS86
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6609
_diffrn_reflns_theta_max         27.51
_exptl_absorpt_coefficient_mu    1.796
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.99
_refine_diff_density_min         -1.41
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_number_parameters     448
_refine_ls_number_reflns         6149
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          -0.0240
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1386
_reflns_number_gt                6149
_reflns_number_total             6609
_reflns_threshold_expression     >2.0sigma(I)
_cod_original_formula_sum        'C33 H35 Cl Fe2 O10 Ru2 '
_cod_database_code               4060747
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-y,1/2+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_calc_flag
Ru(1) Ru 0.10696(2) 0.19680(3) 0.18952(2) 0.0264(1) Uani 1.00 d
Ru(2) Ru 0.11098(2) 0.13552(3) 0.34232(2) 0.0254(1) Uani 1.00 d
Fe(1) Fe -0.04437(4) 0.29703(6) 0.12670(3) 0.0255(2) Uani 1.00 d
Fe(2) Fe -0.02548(4) 0.22591(6) 0.38811(3) 0.0248(2) Uani 1.00 d
Cl(1) Cl -0.0728(1) -0.2021(2) 0.2467(1) 0.0656(5) Uani 1.00 d
O(1) O 0.0496(2) 0.0309(3) 0.1746(2) 0.0314(7) Uani 1.00 d
O(2) O 0.0377(2) -0.0035(3) 0.2903(2) 0.0290(7) Uani 1.00 d
O(11) O 0.2567(3) 0.1124(5) 0.1257(3) 0.067(1) Uani 1.00 d
O(12) O 0.1953(3) 0.4147(4) 0.2355(2) 0.052(1) Uani 1.00 d
O(13) O 0.0857(3) 0.2882(4) 0.0364(2) 0.047(1) Uani 1.00 d
O(14) O 0.0024(3) 0.5285(4) 0.1681(3) 0.059(1) Uani 1.00 d
O(15) O 0.2370(3) -0.0506(4) 0.4014(2) 0.0478(10) Uani 1.00 d
O(16) O 0.2346(3) 0.3165(4) 0.4042(2) 0.051(1) Uani 1.00 d
O(17) O 0.0761(3) 0.0701(4) 0.4900(2) 0.0416(9) Uani 1.00 d
O(18) O -0.1473(3) 0.0494(4) 0.3334(2) 0.051(1) Uani 1.00 d
C(1) C -0.0073(3) 0.2536(4) 0.2260(2) 0.0256(9) Uani 1.00 d
C(2) C 0.0010(3) 0.2373(4) 0.2931(3) 0.0253(9) Uani 1.00 d
C(3) C 0.0334(3) -0.0290(4) 0.2248(2) 0.0272(9) Uani 1.00 d
C(4) C 0.0110(3) -0.1525(5) 0.2052(3) 0.035(1) Uani 1.00 d
C(5) C 0.0966(3) -0.2275(4) 0.2299(3) 0.031(1) Uani 1.00 d
C(11) C 0.2029(3) 0.1402(5) 0.1520(3) 0.041(1) Uani 1.00 d
C(12) C 0.1625(3) 0.3325(5) 0.2156(3) 0.037(1) Uani 1.00 d
C(13) C 0.0565(3) 0.2719(5) 0.0879(3) 0.035(1) Uani 1.00 d
C(14) C -0.0143(4) 0.4368(5) 0.1513(3) 0.038(1) Uani 1.00 d
C(15) C 0.1939(3) 0.0221(5) 0.3791(3) 0.034(1) Uani 1.00 d
C(16) C 0.1850(3) 0.2481(5) 0.3820(3) 0.035(1) Uani 1.00 d
C(17) C 0.0553(3) 0.1191(4) 0.4358(3) 0.031(1) Uani 1.00 d
C(18) C -0.0987(3) 0.1164(4) 0.3554(3) 0.033(1) Uani 1.00 d
C(30) C -0.1639(3) 0.3605(4) 0.0762(3) 0.0299(10) Uani 1.00 d
C(31) C -0.1773(3) 0.2713(5) 0.1234(3) 0.0310(10) Uani 1.00 d
C(32) C -0.1420(3) 0.1707(4) 0.1001(3) 0.0306(10) Uani 1.00 d
C(33) C -0.1095(3) 0.1970(5) 0.0374(3) 0.034(1) Uani 1.00 d
C(34) C -0.1210(3) 0.3142(5) 0.0231(2) 0.0306(10) Uani 1.00 d
C(35) C -0.1973(4) 0.4789(5) 0.0779(3) 0.041(1) Uani 1.00 d
C(36) C -0.2287(4) 0.2759(6) 0.1826(3) 0.043(1) Uani 1.00 d
C(37) C -0.1526(4) 0.0563(5) 0.1310(4) 0.047(1) Uani 1.00 d
C(38) C -0.0728(4) 0.1119(6) -0.0071(3) 0.049(1) Uani 1.00 d
C(39) C -0.0964(4) 0.3752(5) -0.0395(3) 0.040(1) Uani 1.00 d
C(40) C 0.0033(3) 0.4007(4) 0.4120(3) 0.033(1) Uani 1.00 d
C(41) C 0.0194(4) 0.3372(4) 0.4773(3) 0.034(1) Uani 1.00 d
C(42) C -0.0571(4) 0.2827(4) 0.4854(3) 0.035(1) Uani 1.00 d
C(43) C -0.1230(3) 0.3147(4) 0.4252(3) 0.034(1) Uani 1.00 d
C(44) C -0.0849(3) 0.3882(4) 0.3803(3) 0.0302(10) Uani 1.00 d
C(45) C -0.1294(4) 0.4502(5) 0.3143(3) 0.045(1) Uani 1.00 d
C(46) C 0.0622(4) 0.4786(5) 0.3833(4) 0.051(2) Uani 1.00 d
C(47) C 0.1014(4) 0.3352(6) 0.5314(3) 0.053(2) Uani 1.00 d
C(48) C -0.0710(5) 0.2109(5) 0.5479(3) 0.057(2) Uani 1.00 d
C(49) C -0.2154(4) 0.2840(6) 0.4165(4) 0.051(2) Uani 1.00 d
H(1) H 0.166(4) 0.148(6) 0.260(3) 0.0531(2) Uiso 1.00 calc
H(4) H -0.0070 -0.1579 0.1542 0.0423 Uiso 1.00 calc
H(5A) H 0.0845 -0.3050(6) 0.217(2) 0.0309 Uiso 1.00 calc
H(5B) H 0.1154 -0.222(2) 0.2812(4) 0.0309 Uiso 1.00 calc
H(5C) H 0.1408 -0.200(2) 0.206(1) 0.0309 Uiso 1.00 calc
H(35A) H -0.2564 0.4810(7) 0.055(2) 0.0411 Uiso 1.00 calc
H(35B) H -0.1648 0.5285(7) 0.053(2) 0.0411 Uiso 1.00 calc
H(35C) H -0.1919 0.503(1) 0.1271(3) 0.0411 Uiso 1.00 calc
H(36A) H -0.1937 0.251(3) 0.2272(5) 0.0432 Uiso 1.00 calc
H(36B) H -0.2775 0.227(3) 0.171(1) 0.0432 Uiso 1.00 calc
H(36C) H -0.2475 0.3520(9) 0.188(1) 0.0432 Uiso 1.00 calc
H(37A) H -0.1373 0.0596(9) 0.1827(4) 0.0468 Uiso 1.00 calc
H(37B) H -0.1161 0.0032(8) 0.113(2) 0.0468 Uiso 1.00 calc
H(37C) H -0.2111 0.033(1) 0.117(2) 0.0468 Uiso 1.00 calc
H(38A) H -0.0347 0.1491(8) -0.033(2) 0.0494 Uiso 1.00 calc
H(38B) H -0.1184 0.077(2) -0.041(2) 0.0494 Uiso 1.00 calc
H(38C) H -0.0420 0.055(2) 0.0240(4) 0.0494 Uiso 1.00 calc
H(39A) H -0.1364 0.357(2) -0.0829(4) 0.0405 Uiso 1.00 calc
H(39B) H -0.0399 0.352(2) -0.044(1) 0.0405 Uiso 1.00 calc
H(39C) H -0.0971 0.4552(6) -0.0312(9) 0.0405 Uiso 1.00 calc
H(45A) H -0.1196 0.5299(6) 0.3210(9) 0.0452 Uiso 1.00 calc
H(45B) H -0.1897 0.435(3) 0.307(1) 0.0452 Uiso 1.00 calc
H(45C) H -0.1073 0.425(2) 0.2731(4) 0.0452 Uiso 1.00 calc
H(46A) H 0.0382 0.5533(10) 0.379(2) 0.0511 Uiso 1.00 calc
H(46B) H 0.0697 0.453(2) 0.337(1) 0.0511 Uiso 1.00 calc
H(46C) H 0.1166 0.480(3) 0.416(1) 0.0511 Uiso 1.00 calc
H(47A) H 0.1487 0.329(4) 0.5068(4) 0.0529 Uiso 1.00 calc
H(47B) H 0.1015 0.272(2) 0.563(1) 0.0529 Uiso 1.00 calc
H(47C) H 0.1068 0.404(2) 0.559(2) 0.0529 Uiso 1.00 calc
H(48A) H -0.1091 0.150(2) 0.5304(4) 0.0566 Uiso 1.00 calc
H(48B) H -0.0956 0.256(1) 0.581(1) 0.0566 Uiso 1.00 calc
H(48C) H -0.0171 0.181(3) 0.572(1) 0.0566 Uiso 1.00 calc
H(49A) H -0.2444 0.340(2) 0.440(2) 0.0513 Uiso 1.00 calc
H(49B) H -0.2205 0.211(2) 0.438(2) 0.0513 Uiso 1.00 calc
H(49C) H -0.2406 0.281(4) 0.3660(4) 0.0513 Uiso 1.00 calc
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.148 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.346 0.844
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.259 0.836
;International Tables for Crystallography
(1992, 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_publ_flag
Ru(2) Ru(1) Fe(1) 112.26(2) yes
Ru(2) Ru(1) O(1) 80.43(9) yes
Ru(2) Ru(1) C(1) 68.2(1) yes
Ru(2) Ru(1) C(11) 113.8(2) yes
Ru(2) Ru(1) C(12) 91.9(2) yes
Ru(2) Ru(1) C(13) 156.1(1) yes
Fe(1) Ru(1) O(1) 91.27(9) yes
Fe(1) Ru(1) C(1) 44.2(1) yes
Fe(1) Ru(1) C(11) 133.3(2) yes
Fe(1) Ru(1) C(12) 94.3(2) yes
Fe(1) Ru(1) C(13) 44.1(1) yes
O(1) Ru(1) C(1) 87.9(2) yes
O(1) Ru(1) C(11) 88.9(2) yes
O(1) Ru(1) C(12) 171.9(2) yes
O(1) Ru(1) C(13) 100.7(2) yes
C(1) Ru(1) C(11) 175.9(2) yes
C(1) Ru(1) C(12) 91.9(2) yes
C(1) Ru(1) C(13) 87.9(2) yes
C(11) Ru(1) C(12) 91.6(3) yes
C(11) Ru(1) C(13) 90.1(2) yes
C(12) Ru(1) C(13) 87.5(2) yes
Ru(1) Ru(2) Fe(2) 110.26(2) yes
Ru(1) Ru(2) O(2) 80.48(9) yes
Ru(1) Ru(2) C(2) 65.5(1) yes
Ru(1) Ru(2) C(15) 114.1(2) yes
Ru(1) Ru(2) C(16) 96.4(2) yes
Ru(1) Ru(2) C(17) 153.4(1) yes
Fe(2) Ru(2) O(2) 92.84(10) yes
Fe(2) Ru(2) C(2) 44.7(1) yes
Fe(2) Ru(2) C(15) 134.4(2) yes
Fe(2) Ru(2) C(16) 94.3(2) yes
Fe(2) Ru(2) C(17) 44.3(1) yes
O(2) Ru(2) C(2) 84.7(1) yes
O(2) Ru(2) C(15) 84.5(2) yes
O(2) Ru(2) C(16) 172.9(2) yes
O(2) Ru(2) C(17) 91.9(2) yes
C(2) Ru(2) C(15) 169.1(2) yes
C(2) Ru(2) C(16) 99.9(2) yes
C(2) Ru(2) C(17) 88.5(2) yes
C(15) Ru(2) C(16) 91.0(2) yes
C(15) Ru(2) C(17) 90.2(2) yes
C(16) Ru(2) C(17) 93.7(2) yes
Ru(1) Fe(1) C(1) 52.0(1) yes
Ru(1) Fe(1) C(13) 50.6(1) yes
Ru(1) Fe(1) C(14) 97.0(2) yes
Ru(1) Fe(1) C(30) 175.3(1) yes
Ru(1) Fe(1) C(31) 137.5(1) yes
Ru(1) Fe(1) C(32) 109.7(1) yes
Ru(1) Fe(1) C(33) 110.5(1) yes
Ru(1) Fe(1) C(34) 138.3(1) yes
C(1) Fe(1) C(13) 102.1(2) yes
C(1) Fe(1) C(14) 88.7(2) yes
C(1) Fe(1) C(30) 128.3(2) yes
C(1) Fe(1) C(31) 96.1(2) yes
C(1) Fe(1) C(32) 96.6(2) yes
C(1) Fe(1) C(33) 128.8(2) yes
C(1) Fe(1) C(34) 160.9(2) yes
C(13) Fe(1) C(14) 92.4(3) yes
C(13) Fe(1) C(30) 129.6(2) yes
C(13) Fe(1) C(31) 150.6(2) yes
C(13) Fe(1) C(32) 115.2(2) yes
C(13) Fe(1) C(33) 85.8(2) yes
C(13) Fe(1) C(34) 92.2(2) yes
C(14) Fe(1) C(30) 87.7(2) yes
C(14) Fe(1) C(31) 111.1(2) yes
C(14) Fe(1) C(32) 149.8(2) yes
C(14) Fe(1) C(33) 142.1(2) yes
C(14) Fe(1) C(34) 103.5(2) yes
C(30) Fe(1) C(31) 39.4(2) yes
C(30) Fe(1) C(32) 65.8(2) yes
C(30) Fe(1) C(33) 65.4(2) yes
C(30) Fe(1) C(34) 39.7(2) yes
C(31) Fe(1) C(32) 38.9(2) yes
C(31) Fe(1) C(33) 64.7(2) yes
C(31) Fe(1) C(34) 65.9(2) yes
C(32) Fe(1) C(33) 38.4(2) yes
C(32) Fe(1) C(34) 65.5(2) yes
C(33) Fe(1) C(34) 38.9(2) yes
Ru(2) Fe(2) C(2) 52.9(1) yes
Ru(2) Fe(2) C(17) 51.5(2) yes
Ru(2) Fe(2) C(18) 96.5(2) yes
Ru(2) Fe(2) C(40) 107.2(2) yes
Ru(2) Fe(2) C(41) 109.0(2) yes
Ru(2) Fe(2) C(42) 138.2(1) yes
Ru(2) Fe(2) C(43) 173.0(1) yes
Ru(2) Fe(2) C(44) 134.9(2) yes
C(2) Fe(2) C(17) 103.8(2) yes
C(2) Fe(2) C(18) 88.5(2) yes
C(2) Fe(2) C(40) 92.9(2) yes
C(2) Fe(2) C(41) 126.0(2) yes
C(2) Fe(2) C(42) 157.3(2) yes
C(2) Fe(2) C(43) 125.7(2) yes
C(2) Fe(2) C(44) 92.6(2) yes
C(17) Fe(2) C(18) 91.1(2) yes
C(17) Fe(2) C(40) 116.3(2) yes
C(17) Fe(2) C(41) 86.8(2) yes
C(17) Fe(2) C(42) 93.0(2) yes
C(17) Fe(2) C(43) 130.5(2) yes
C(17) Fe(2) C(44) 151.8(2) yes
C(18) Fe(2) C(40) 151.2(2) yes
C(18) Fe(2) C(41) 144.9(2) yes
C(18) Fe(2) C(42) 106.6(2) yes
C(18) Fe(2) C(43) 90.2(2) yes
C(18) Fe(2) C(44) 112.4(2) yes
C(40) Fe(2) C(41) 38.7(2) yes
C(40) Fe(2) C(42) 65.6(2) yes
C(40) Fe(2) C(43) 65.8(2) yes
C(40) Fe(2) C(44) 38.8(2) yes
C(41) Fe(2) C(42) 38.8(2) yes
C(41) Fe(2) C(43) 65.7(2) yes
C(41) Fe(2) C(44) 65.1(2) yes
C(42) Fe(2) C(43) 40.0(2) yes
C(42) Fe(2) C(44) 66.2(2) yes
C(43) Fe(2) C(44) 39.4(2) yes
Ru(1) O(1) C(3) 124.1(3) yes
Ru(2) O(2) C(3) 123.6(3) yes
Ru(1) C(1) Fe(1) 83.8(2) yes
Ru(1) C(1) C(2) 109.8(3) yes
Fe(1) C(1) C(2) 166.3(4) yes
Ru(2) C(2) Fe(2) 82.4(2) yes
Ru(2) C(2) C(1) 115.6(4) yes
Fe(2) C(2) C(1) 161.1(4) yes
O(1) C(3) O(2) 128.9(4) yes
O(1) C(3) C(4) 115.5(4) yes
O(2) C(3) C(4) 115.5(4) yes
Cl(1) C(4) C(3) 111.7(4) yes
Cl(1) C(4) C(5) 110.8(4) yes
C(3) C(4) C(5) 108.0(4) yes
Ru(1) C(11) O(11) 174.6(5) yes
Ru(1) C(12) O(12) 175.9(5) yes
Ru(1) C(13) Fe(1) 85.3(2) yes
Ru(1) C(13) O(13) 132.5(4) yes
Fe(1) C(13) O(13) 142.1(4) yes
Fe(1) C(14) O(14) 177.5(6) yes
Ru(2) C(15) O(15) 174.0(5) yes
Ru(2) C(16) O(16) 175.9(5) yes
Ru(2) C(17) Fe(2) 84.2(2) yes
Ru(2) C(17) O(17) 132.7(4) yes
Fe(2) C(17) O(17) 142.8(5) yes
Fe(2) C(18) O(18) 177.6(5) yes
Fe(1) C(30) C(31) 71.5(3) yes
Fe(1) C(30) C(34) 70.5(3) yes
Fe(1) C(30) C(35) 128.2(3) yes
C(31) C(30) C(34) 107.8(4) yes
C(31) C(30) C(35) 125.6(5) yes
C(34) C(30) C(35) 126.4(5) yes
Fe(1) C(31) C(30) 69.1(3) yes
Fe(1) C(31) C(32) 71.2(3) yes
Fe(1) C(31) C(36) 130.7(3) yes
C(30) C(31) C(32) 108.1(4) yes
C(30) C(31) C(36) 127.3(5) yes
C(32) C(31) C(36) 124.2(5) yes
Fe(1) C(32) C(31) 69.9(3) yes
Fe(1) C(32) C(33) 71.1(3) yes
Fe(1) C(32) C(37) 132.1(3) yes
C(31) C(32) C(33) 107.8(5) yes
C(31) C(32) C(37) 123.7(5) yes
C(33) C(32) C(37) 127.7(5) yes
Fe(1) C(33) C(32) 70.5(3) yes
Fe(1) C(33) C(34) 68.7(3) yes
Fe(1) C(33) C(38) 128.8(4) yes
C(32) C(33) C(34) 108.7(5) yes
C(32) C(33) C(38) 124.5(5) yes
C(34) C(33) C(38) 126.8(5) yes
Fe(1) C(34) C(30) 69.8(2) yes
Fe(1) C(34) C(33) 72.4(3) yes
Fe(1) C(34) C(39) 125.8(3) yes
C(30) C(34) C(33) 107.7(4) yes
C(30) C(34) C(39) 127.0(5) yes
C(33) C(34) C(39) 125.2(5) yes
Fe(2) C(40) C(41) 70.7(3) yes
Fe(2) C(40) C(44) 70.0(3) yes
Fe(2) C(40) C(46) 130.1(4) yes
C(41) C(40) C(44) 107.9(5) yes
C(41) C(40) C(46) 128.3(5) yes
C(44) C(40) C(46) 123.4(5) yes
Fe(2) C(41) C(40) 70.6(3) yes
Fe(2) C(41) C(42) 69.0(3) yes
Fe(2) C(41) C(47) 129.8(4) yes
C(40) C(41) C(42) 108.6(4) yes
C(40) C(41) C(47) 126.0(5) yes
C(42) C(41) C(47) 125.2(5) yes
Fe(2) C(42) C(41) 72.2(3) yes
Fe(2) C(42) C(43) 69.9(3) yes
Fe(2) C(42) C(48) 126.9(4) yes
C(41) C(42) C(43) 107.8(4) yes
C(41) C(42) C(48) 127.1(5) yes
C(43) C(42) C(48) 124.9(6) yes
Fe(2) C(43) C(42) 70.1(3) yes
Fe(2) C(43) C(44) 71.4(3) yes
Fe(2) C(43) C(49) 128.1(4) yes
C(42) C(43) C(44) 107.4(5) yes
C(42) C(43) C(49) 125.1(5) yes
C(44) C(43) C(49) 127.2(5) yes
Fe(2) C(44) C(40) 71.2(3) yes
Fe(2) C(44) C(43) 69.2(3) yes
Fe(2) C(44) C(45) 129.1(4) yes
C(40) C(44) C(43) 108.2(4) yes
C(40) C(44) C(45) 124.6(5) yes
C(43) C(44) C(45) 127.1(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ru(1) Ru(2) 2.9624(5) yes
Ru(1) Fe(1) 2.741(1) yes
Ru(1) O(1) 2.160(4) yes
Ru(1) C(1) 2.173(5) yes
Ru(1) C(11) 1.923(6) yes
Ru(1) C(12) 1.852(6) yes
Ru(1) C(13) 2.125(5) yes
Ru(2) Fe(2) 2.708(1) yes
Ru(2) O(2) 2.142(3) yes
Ru(2) C(2) 2.180(4) yes
Ru(2) C(15) 1.916(5) yes
Ru(2) C(16) 1.839(5) yes
Ru(2) C(17) 2.131(5) yes
Fe(1) C(1) 1.923(4) yes
Fe(1) C(13) 1.912(6) yes
Fe(1) C(14) 1.759(6) yes
Fe(1) C(30) 2.097(5) yes
Fe(1) C(31) 2.127(5) yes
Fe(1) C(32) 2.145(5) yes
Fe(1) C(33) 2.154(5) yes
Fe(1) C(34) 2.105(4) yes
Fe(2) C(2) 1.924(5) yes
Fe(2) C(17) 1.901(5) yes
Fe(2) C(18) 1.772(5) yes
Fe(2) C(40) 2.147(5) yes
Fe(2) C(41) 2.148(5) yes
Fe(2) C(42) 2.106(5) yes
Fe(2) C(43) 2.103(6) yes
Fe(2) C(44) 2.132(5) yes
Cl(1) C(4) 1.772(6) yes
O(1) C(3) 1.249(6) yes
O(2) C(3) 1.263(5) yes
O(11) C(11) 1.121(8) yes
O(12) C(12) 1.133(7) yes
O(13) C(13) 1.172(7) yes
O(14) C(14) 1.147(7) yes
O(15) C(15) 1.129(7) yes
O(16) C(16) 1.152(7) yes
O(17) C(17) 1.166(6) yes
O(18) C(18) 1.128(7) yes
C(1) C(2) 1.263(7) yes
C(3) C(4) 1.532(7) yes
C(4) C(5) 1.618(7) yes
C(30) C(31) 1.424(7) yes
C(30) C(34) 1.426(7) yes
C(30) C(35) 1.501(8) yes
C(31) C(32) 1.423(8) yes
C(31) C(36) 1.508(8) yes
C(32) C(33) 1.414(8) yes
C(32) C(37) 1.496(8) yes
C(33) C(34) 1.418(8) yes
C(33) C(38) 1.499(9) yes
C(34) C(39) 1.499(8) yes
C(40) C(41) 1.424(7) yes
C(40) C(44) 1.423(7) yes
C(40) C(46) 1.489(9) yes
C(41) C(42) 1.413(8) yes
C(41) C(47) 1.495(8) yes
C(42) C(43) 1.441(7) yes
C(42) C(48) 1.504(9) yes
C(43) C(44) 1.429(8) yes
C(43) C(49) 1.492(8) yes
C(44) C(45) 1.499(7) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
Ru(1) Ru(2) 2.9624(5) .
Ru(1) Fe(1) 2.741(1) .
Ru(2) Fe(2) 2.708(1) .
O(11) C(46) 3.322(9) 2_545
O(11) O(12) 3.485(7) 2_545
O(11) O(16) 3.552(8) 2_545
O(12) O(15) 3.013(7) 2_555
O(12) C(15) 3.297(7) 2_555
O(12) C(11) 3.595(7) 2_555
O(13) O(15) 3.422(6) 2_555
O(14) C(39) 3.291(8) 3_565
O(14) C(5) 3.357(6) 1_565
O(15) C(12) 3.274(7) 2_545
O(15) C(39) 3.383(7) 4_555
O(15) C(35) 3.401(7) 4_555
O(15) C(48) 3.532(9) 3_556
O(16) C(33) 3.178(6) 4_555
O(16) C(34) 3.274(6) 4_555
O(16) C(38) 3.308(7) 4_555
O(16) C(39) 3.523(7) 4_555
O(17) O(17) 3.019(9) 3_556
O(17) C(48) 3.398(8) 3_556
O(17) C(17) 3.533(7) 3_556
O(17) O(18) 3.596(6) 3_556
O(18) C(35) 3.350(8) 2_445
C(38) C(38) 3.50(1) 3_555
