#------------------------------------------------------------------------------
#$Date: 2018-07-17 04:39:33 +0300 (Tue, 17 Jul 2018) $
#$Revision: 209075 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/11/7231165.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_7231165
loop_
_publ_author_name
'Xu, Lei'
'Jiang, Liping'
'Li, Shasha'
'Zhang, Guofang'
'Zhang, Weiqiang'
'Gao, Ziwei'
_publ_section_title
;
 Reaction of FcCCC(O)R (Fc = ferrocenyl) with Ru3(CO)12 leading to
 unexpected nitro-group reduced ruthenoles and 1,2-CO-inserted
 triruthenium clusters
;
_journal_issue                   45
_journal_name_full               'RSC Advances'
_journal_page_first              25268
_journal_paper_doi               10.1039/C8RA04548H
_journal_volume                  8
_journal_year                    2018
_chemical_formula_sum            'C43 H31 Fe2 O8 Ru2 S2'
_chemical_formula_weight         1053.64
_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
_audit_update_record
;
2017-12-21 deposited with the CCDC.
2018-07-09 downloaded from the CCDC.
;
_cell_angle_alpha                92.359(3)
_cell_angle_beta                 109.803(2)
_cell_angle_gamma                108.441(3)
_cell_formula_units_Z            2
_cell_length_a                   11.9891(10)
_cell_length_b                   12.0802(10)
_cell_length_c                   15.8425(14)
_cell_measurement_reflns_used    31056
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.72
_cell_volume                     2019.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0555
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            56992
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    1.594
_exptl_absorpt_correction_T_max  0.8568
_exptl_absorpt_correction_T_min  0.7959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1050
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.148
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         7909
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0435
_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)+(0.0140P)²+14.0462P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.1041
_reflns_number_gt                6500
_reflns_number_total             7909
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ra04548h2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7231165
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
Ru1 Ru 0.17320(3) 0.27484(3) 0.22878(3) 0.01983(10) Uani 1 1 d .
Ru2 Ru 0.43193(3) 0.33582(3) 0.30630(3) 0.01963(10) Uani 1 1 d .
Fe1 Fe 0.61148(6) 0.21913(6) 0.11634(5) 0.02134(16) Uani 1 1 d .
Fe2 Fe 0.23415(7) 0.08295(7) 0.46907(5) 0.02593(17) Uani 1 1 d .
O1 O 0.3414(3) 0.4968(3) 0.1209(3) 0.0302(8) Uani 1 1 d .
O2 O 0.5196(3) 0.0737(3) 0.3020(2) 0.0249(7) Uani 1 1 d .
O3 O -0.0308(3) 0.0797(3) 0.0803(3) 0.0351(9) Uani 1 1 d .
O4 O 0.0848(4) 0.4806(4) 0.1605(4) 0.0610(15) Uani 1 1 d .
O5 O 0.0237(4) 0.2637(4) 0.3555(3) 0.0424(10) Uani 1 1 d .
O6 O 0.6494(4) 0.5324(4) 0.2828(3) 0.0564(13) Uani 1 1 d .
O7 O 0.3734(4) 0.5111(4) 0.4126(3) 0.0468(11) Uani 1 1 d .
O8 O 0.6140(4) 0.2820(4) 0.4747(3) 0.0483(12) Uani 1 1 d .
S1 S 0.2114(2) 0.42832(16) -0.07836(13) 0.0656(6) Uani 1 1 d .
C1 C 0.4362(4) 0.2200(4) 0.1065(3) 0.0192(9) Uani 1 1 d .
C2 C 0.4245(4) 0.1148(4) 0.0527(3) 0.0224(10) Uani 1 1 d .
H2 H 0.3858 0.0332 0.0603 0.027 Uiso 1 1 calc R
C3 C 0.4794(4) 0.1497(4) -0.0132(3) 0.0249(10) Uani 1 1 d .
H3 H 0.4852 0.0964 -0.0586 0.030 Uiso 1 1 calc R
C4 C 0.5259(5) 0.2749(5) -0.0008(3) 0.0255(11) Uani 1 1 d .
H4 H 0.5694 0.3231 -0.0363 0.031 Uiso 1 1 calc R
C5 C 0.5001(4) 0.3191(4) 0.0719(3) 0.0210(10) Uani 1 1 d .
H5 H 0.5222 0.4028 0.0950 0.025 Uiso 1 1 calc R
C6 C 0.7251(5) 0.2391(5) 0.2503(4) 0.0282(11) Uani 1 1 d .
H6 H 0.7021 0.2496 0.3031 0.034 Uiso 1 1 calc R
C7 C 0.7085(5) 0.1295(5) 0.2020(4) 0.0317(12) Uani 1 1 d .
H7 H 0.6709 0.0510 0.2155 0.038 Uiso 1 1 calc R
C8 C 0.7535(5) 0.1528(5) 0.1304(4) 0.0356(13) Uani 1 1 d .
H8 H 0.7528 0.0932 0.0861 0.043 Uiso 1 1 calc R
C9 C 0.7983(5) 0.2774(5) 0.1330(4) 0.0329(12) Uani 1 1 d .
H9 H 0.8348 0.3189 0.0915 0.039 Uiso 1 1 calc R
C10 C 0.7821(5) 0.3313(5) 0.2080(4) 0.0305(12) Uani 1 1 d .
H10 H 0.8049 0.4164 0.2265 0.037 Uiso 1 1 calc R
C11 C 0.3672(4) 0.2243(4) 0.1673(3) 0.0181(9) Uani 1 1 d .
C12 C 0.3015(4) 0.3047(4) 0.1634(3) 0.0186(9) Uani 1 1 d .
C13 C 0.2959(4) 0.3887(4) 0.0976(4) 0.0238(10) Uani 1 1 d .
C14 C 0.2249(5) 0.3355(5) 0.0012(4) 0.0291(11) Uani 1 1 d .
C15 C 0.1697(5) 0.2192(5) -0.0395(3) 0.0280(11) Uani 1 1 d .
H15 H 0.1670 0.1560 -0.0077 0.034 Uiso 1 1 calc R
C16 C 0.1176(6) 0.2063(6) -0.1347(4) 0.0508(18) Uani 1 1 d .
H16 H 0.0774 0.1334 -0.1730 0.061 Uiso 1 1 calc R
C17 C 0.1323(9) 0.3118(8) -0.1647(5) 0.082(3) Uani 1 1 d .
H17 H 0.1023 0.3192 -0.2257 0.098 Uiso 1 1 calc R
C18 C 0.2408(4) 0.0739(4) 0.3395(3) 0.0211(10) Uani 1 1 d .
C19 C 0.1162(5) 0.0129(5) 0.3366(4) 0.0282(11) Uani 1 1 d .
H19 H 0.0407 0.0312 0.3032 0.034 Uiso 1 1 calc R
C20 C 0.1187(5) -0.0781(5) 0.3898(4) 0.0339(12) Uani 1 1 d .
H20 H 0.0458 -0.1340 0.3988 0.041 Uiso 1 1 calc R
C21 C 0.2474(6) -0.0744(5) 0.4281(4) 0.0365(13) Uani 1 1 d .
H21 H 0.2779 -0.1271 0.4679 0.044 Uiso 1 1 calc R
C22 C 0.3224(5) 0.0205(5) 0.3984(4) 0.0306(12) Uani 1 1 d .
H22 H 0.4142 0.0447 0.4145 0.037 Uiso 1 1 calc R
C23 C 0.2800(6) 0.2543(5) 0.5297(4) 0.0407(14) Uani 1 1 d .
H23 H 0.2949 0.3252 0.5012 0.049 Uiso 1 1 calc R
C24 C 0.1626(6) 0.1808(6) 0.5311(4) 0.0373(13) Uani 1 1 d .
H24 H 0.0814 0.1920 0.5029 0.045 Uiso 1 1 calc R
C25 C 0.1811(6) 0.0873(6) 0.5793(4) 0.0354(13) Uani 1 1 d .
H25 H 0.1159 0.0239 0.5908 0.042 Uiso 1 1 calc R
C26 C 0.3117(6) 0.1025(6) 0.6074(4) 0.0389(14) Uani 1 1 d .
H26 H 0.3527 0.0515 0.6421 0.047 Uiso 1 1 calc R
C27 C 0.3727(6) 0.2059(6) 0.5778(4) 0.0458(16) Uani 1 1 d .
H27 H 0.4630 0.2379 0.5879 0.055 Uiso 1 1 calc R
C28 C 0.2704(4) 0.1601(4) 0.2784(3) 0.0189(9) Uani 1 1 d .
C29 C 0.3507(4) 0.1470(4) 0.2332(3) 0.0184(9) Uani 1 1 d .
C30 C 0.4127(4) 0.0531(4) 0.2489(3) 0.0200(10) Uani 1 1 d .
C31 C 0.3308(4) -0.0645(4) 0.1963(3) 0.0219(10) Uani 1 1 d .
C32 C 0.1960(4) -0.1003(4) 0.1371(3) 0.0194(10) Uani 1 1 d U
H32 H 0.1449 -0.0543 0.1265 0.023 Uiso 1 1 calc R
C33 C 0.1602(6) -0.2251(5) 0.0986(4) 0.0396(14) Uani 1 1 d .
H33 H 0.0794 -0.2689 0.0573 0.048 Uiso 1 1 calc R
C34 C 0.2523(6) -0.2716(5) 0.1272(4) 0.0362(13) Uani 1 1 d .
H34 H 0.2403 -0.3496 0.1074 0.043 Uiso 1 1 calc R
C35 C 0.0420(5) 0.1558(4) 0.1371(4) 0.0243(10) Uani 1 1 d .
C36 C 0.1195(5) 0.4077(5) 0.1880(4) 0.0339(13) Uani 1 1 d .
C37 C 0.0829(5) 0.2646(5) 0.3123(3) 0.0270(11) Uani 1 1 d .
C38 C 0.5684(5) 0.4596(5) 0.2920(4) 0.0333(12) Uani 1 1 d .
C39 C 0.3844(5) 0.4413(5) 0.3680(4) 0.0324(12) Uani 1 1 d .
C40 C 0.5470(5) 0.3040(5) 0.4130(4) 0.0328(12) Uani 1 1 d .
C41 C 0.0863(15) 0.5950(14) 0.3637(15) 0.262(16) Uani 1 1 d .
H41A H 0.1305 0.5432 0.3892 0.393 Uiso 1 1 calc R
H41B H 0.1462 0.6699 0.3640 0.393 Uiso 1 1 calc R
H41C H 0.0297 0.5604 0.3022 0.393 Uiso 1 1 calc R
C42 C 0.0103(15) 0.6131(8) 0.4203(7) 0.115(5) Uani 1 1 d .
H42A H 0.0650 0.6796 0.4689 0.139 Uiso 1 1 calc R
H42B H -0.0586 0.6354 0.3818 0.139 Uiso 1 1 calc R
C43 C -0.0422(11) 0.5154(9) 0.4603(6) 0.158(7) Uani 1 1 d D
H43A H -0.0848 0.4459 0.4132 0.190 Uiso 1 1 calc R
H43B H -0.1067 0.5311 0.4776 0.190 Uiso 1 1 calc R
S2 S 0.39004(14) -0.17699(13) 0.20143(11) 0.0378(3) 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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 '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
C35 Ru1 C37 95.5(2) . .
C35 Ru1 C36 97.1(2) . .
C37 Ru1 C36 88.1(2) . .
C35 Ru1 C12 95.73(19) . .
C37 Ru1 C12 168.3(2) . .
C36 Ru1 C12 93.6(2) . .
C35 Ru1 C28 92.72(19) . .
C37 Ru1 C28 98.88(19) . .
C36 Ru1 C28 167.39(19) . .
C12 Ru1 C28 77.45(18) . .
C35 Ru1 Ru2 135.11(15) . .
C37 Ru1 Ru2 116.73(15) . .
C36 Ru1 Ru2 113.39(15) . .
C12 Ru1 Ru2 52.14(13) . .
C28 Ru1 Ru2 54.07(12) . .
C39 Ru2 C38 94.3(2) . .
C39 Ru2 C40 97.1(2) . .
C38 Ru2 C40 91.4(2) . .
C39 Ru2 C12 104.1(2) . .
C38 Ru2 C12 95.5(2) . .
C40 Ru2 C12 157.2(2) . .
C39 Ru2 C29 139.0(2) . .
C38 Ru2 C29 124.9(2) . .
C40 Ru2 C29 94.1(2) . .
C12 Ru2 C29 64.25(16) . .
C39 Ru2 C28 102.9(2) . .
C38 Ru2 C28 160.3(2) . .
C40 Ru2 C28 96.0(2) . .
C12 Ru2 C28 71.18(17) . .
C29 Ru2 C28 36.48(16) . .
C39 Ru2 C11 140.5(2) . .
C38 Ru2 C11 95.72(19) . .
C40 Ru2 C11 120.8(2) . .
C12 Ru2 C11 36.92(16) . .
C29 Ru2 C11 37.26(16) . .
C28 Ru2 C11 64.82(16) . .
C39 Ru2 Ru1 71.92(16) . .
C38 Ru2 Ru1 132.01(18) . .
C40 Ru2 Ru1 134.91(17) . .
C12 Ru2 Ru1 48.08(12) . .
C29 Ru2 Ru1 72.34(11) . .
C28 Ru2 Ru1 48.09(12) . .
C11 Ru2 Ru1 73.06(11) . .
C9 Fe1 C5 122.1(2) . .
C9 Fe1 C10 40.9(2) . .
C5 Fe1 C10 106.8(2) . .
C9 Fe1 C4 104.1(2) . .
C5 Fe1 C4 40.41(19) . .
C10 Fe1 C4 118.8(2) . .
C9 Fe1 C2 154.3(2) . .
C5 Fe1 C2 68.67(19) . .
C10 Fe1 C2 164.4(2) . .
C4 Fe1 C2 68.2(2) . .
C9 Fe1 C6 68.9(2) . .
C5 Fe1 C6 122.4(2) . .
C10 Fe1 C6 40.9(2) . .
C4 Fe1 C6 155.7(2) . .
C2 Fe1 C6 127.9(2) . .
C9 Fe1 C8 40.7(2) . .
C5 Fe1 C8 158.7(2) . .
C10 Fe1 C8 68.3(2) . .
C4 Fe1 C8 122.2(2) . .
C2 Fe1 C8 121.4(2) . .
C6 Fe1 C8 68.3(2) . .
C9 Fe1 C7 68.3(2) . .
C5 Fe1 C7 159.0(2) . .
C10 Fe1 C7 68.2(2) . .
C4 Fe1 C7 160.2(2) . .
C2 Fe1 C7 110.3(2) . .
C6 Fe1 C7 40.6(2) . .
C8 Fe1 C7 40.3(2) . .
C9 Fe1 C1 160.9(2) . .
C5 Fe1 C1 41.13(18) . .
C10 Fe1 C1 125.8(2) . .
C4 Fe1 C1 68.67(19) . .
C2 Fe1 C1 41.11(18) . .
C6 Fe1 C1 110.1(2) . .
C8 Fe1 C1 158.1(2) . .
C7 Fe1 C1 124.1(2) . .
C9 Fe1 C3 117.9(2) . .
C5 Fe1 C3 68.2(2) . .
C10 Fe1 C3 153.2(2) . .
C4 Fe1 C3 40.3(2) . .
C2 Fe1 C3 40.53(19) . .
C6 Fe1 C3 163.7(2) . .
C8 Fe1 C3 106.3(2) . .
C7 Fe1 C3 125.6(2) . .
C1 Fe1 C3 68.74(19) . .
C26 Fe2 C22 116.5(2) . .
C26 Fe2 C20 122.0(2) . .
C22 Fe2 C20 68.6(2) . .
C26 Fe2 C19 160.8(2) . .
C22 Fe2 C19 68.3(2) . .
C20 Fe2 C19 40.3(2) . .
C26 Fe2 C24 68.1(2) . .
C22 Fe2 C24 167.1(2) . .
C20 Fe2 C24 120.3(2) . .
C19 Fe2 C24 111.6(2) . .
C26 Fe2 C25 40.6(2) . .
C22 Fe2 C25 150.2(2) . .
C20 Fe2 C25 105.1(2) . .
C19 Fe2 C25 126.5(2) . .
C24 Fe2 C25 40.5(2) . .
C26 Fe2 C21 102.6(2) . .
C22 Fe2 C21 40.6(2) . .
C20 Fe2 C21 41.1(2) . .
C19 Fe2 C21 68.4(2) . .
C24 Fe2 C21 152.1(2) . .
C25 Fe2 C21 115.5(2) . .
C26 Fe2 C27 40.6(3) . .
C22 Fe2 C27 107.4(2) . .
C20 Fe2 C27 159.8(3) . .
C19 Fe2 C27 158.4(2) . .
C24 Fe2 C27 67.6(3) . .
C25 Fe2 C27 68.0(2) . .
C21 Fe2 C27 123.1(3) . .
C26 Fe2 C23 68.4(3) . .
C22 Fe2 C23 128.5(2) . .
C20 Fe2 C23 156.6(3) . .
C19 Fe2 C23 124.7(2) . .
C24 Fe2 C23 40.2(2) . .
C25 Fe2 C23 68.2(2) . .
C21 Fe2 C23 162.4(3) . .
C27 Fe2 C23 40.4(3) . .
C26 Fe2 C18 153.8(2) . .
C22 Fe2 C18 40.87(19) . .
C20 Fe2 C18 68.2(2) . .
C19 Fe2 C18 40.35(19) . .
C24 Fe2 C18 130.8(2) . .
C25 Fe2 C18 165.6(2) . .
C21 Fe2 C18 68.4(2) . .
C27 Fe2 C18 122.6(2) . .
C23 Fe2 C18 112.6(2) . .
C17 S1 C14 91.4(3) . .
C5 C1 C2 106.6(4) . .
C5 C1 C11 125.9(4) . .
C2 C1 C11 125.7(4) . .
C5 C1 Fe1 69.1(3) . .
C2 C1 Fe1 69.2(3) . .
C11 C1 Fe1 138.4(3) . .
C3 C2 C1 108.3(4) . .
C3 C2 Fe1 70.1(3) . .
C1 C2 Fe1 69.7(3) . .
C3 C2 H2 125.8 . .
C1 C2 H2 125.8 . .
Fe1 C2 H2 125.8 . .
C4 C3 C2 108.0(4) . .
C4 C3 Fe1 69.5(3) . .
C2 C3 Fe1 69.4(3) . .
C4 C3 H3 126.0 . .
C2 C3 H3 126.0 . .
Fe1 C3 H3 126.0 . .
C5 C4 C3 108.7(4) . .
C5 C4 Fe1 69.7(3) . .
C3 C4 Fe1 70.2(3) . .
C5 C4 H4 125.6 . .
C3 C4 H4 125.6 . .
Fe1 C4 H4 125.6 . .
C4 C5 C1 108.3(4) . .
C4 C5 Fe1 69.9(3) . .
C1 C5 Fe1 69.8(3) . .
C4 C5 H5 125.8 . .
C1 C5 H5 125.8 . .
Fe1 C5 H5 125.8 . .
C7 C6 C10 107.4(5) . .
C7 C6 Fe1 69.7(3) . .
C10 C6 Fe1 69.5(3) . .
C7 C6 H6 126.3 . .
C10 C6 H6 126.3 . .
Fe1 C6 H6 126.3 . .
C8 C7 C6 108.6(5) . .
C8 C7 Fe1 69.8(3) . .
C6 C7 Fe1 69.7(3) . .
C8 C7 H7 125.7 . .
C6 C7 H7 125.7 . .
Fe1 C7 H7 125.7 . .
C7 C8 C9 108.2(5) . .
C7 C8 Fe1 69.8(3) . .
C9 C8 Fe1 69.3(3) . .
C7 C8 H8 125.9 . .
C9 C8 H8 125.9 . .
Fe1 C8 H8 125.9 . .
C8 C9 C10 107.7(5) . .
C8 C9 Fe1 70.1(3) . .
C10 C9 Fe1 69.8(3) . .
C8 C9 H9 126.1 . .
C10 C9 H9 126.1 . .
Fe1 C9 H9 126.1 . .
C9 C10 C6 108.0(5) . .
C9 C10 Fe1 69.3(3) . .
C6 C10 Fe1 69.7(3) . .
C9 C10 H10 126.0 . .
C6 C10 H10 126.0 . .
Fe1 C10 H10 126.0 . .
C12 C11 C29 111.5(4) . .
C12 C11 C1 122.0(4) . .
C29 C11 C1 126.5(4) . .
C12 C11 Ru2 68.7(3) . .
C29 C11 Ru2 70.5(3) . .
C1 C11 Ru2 130.7(3) . .
C11 C12 C13 122.7(4) . .
C11 C12 Ru1 117.8(3) . .
C13 C12 Ru1 117.7(3) . .
C11 C12 Ru2 74.4(3) . .
C13 C12 Ru2 128.8(3) . .
Ru1 C12 Ru2 79.78(16) . .
O1 C13 C14 120.8(5) . .
O1 C13 C12 123.1(5) . .
C14 C13 C12 116.0(4) . .
C15 C14 C13 130.4(5) . .
C15 C14 S1 111.2(4) . .
C13 C14 S1 118.3(4) . .
C14 C15 C16 112.3(5) . .
C14 C15 H15 123.9 . .
C16 C15 H15 123.9 . .
C17 C16 C15 112.6(6) . .
C17 C16 H16 123.7 . .
C15 C16 H16 123.7 . .
C16 C17 S1 112.4(5) . .
C16 C17 H17 123.8 . .
S1 C17 H17 123.8 . .
C19 C18 C22 106.7(4) . .
C19 C18 C28 124.0(4) . .
C22 C18 C28 128.3(4) . .
C19 C18 Fe2 68.7(3) . .
C22 C18 Fe2 68.2(3) . .
C28 C18 Fe2 136.2(3) . .
C20 C19 C18 109.2(5) . .
C20 C19 Fe2 69.7(3) . .
C18 C19 Fe2 71.0(3) . .
C20 C19 H19 125.4 . .
C18 C19 H19 125.4 . .
Fe2 C19 H19 125.4 . .
C19 C20 C21 107.9(5) . .
C19 C20 Fe2 69.9(3) . .
C21 C20 Fe2 69.7(3) . .
C19 C20 H20 126.0 . .
C21 C20 H20 126.0 . .
Fe2 C20 H20 126.0 . .
C22 C21 C20 107.4(5) . .
C22 C21 Fe2 69.3(3) . .
C20 C21 Fe2 69.3(3) . .
C22 C21 H21 126.3 . .
C20 C21 H21 126.3 . .
Fe2 C21 H21 126.3 . .
C21 C22 C18 108.6(5) . .
C21 C22 Fe2 70.1(3) . .
C18 C22 Fe2 70.9(3) . .
C21 C22 H22 125.7 . .
C18 C22 H22 125.7 . .
Fe2 C22 H22 125.7 . .
C24 C23 C27 107.1(5) . .
C24 C23 Fe2 69.4(3) . .
C27 C23 Fe2 69.4(4) . .
C24 C23 H23 126.5 . .
C27 C23 H23 126.5 . .
Fe2 C23 H23 126.5 . .
C23 C24 C25 109.1(5) . .
C23 C24 Fe2 70.4(3) . .
C25 C24 Fe2 69.8(3) . .
C23 C24 H24 125.5 . .
C25 C24 H24 125.5 . .
Fe2 C24 H24 125.5 . .
C26 C25 C24 107.4(5) . .
C26 C25 Fe2 69.1(3) . .
C24 C25 Fe2 69.7(3) . .
C26 C25 H25 126.3 . .
C24 C25 H25 126.3 . .
Fe2 C25 H25 126.3 . .
C27 C26 C25 108.0(5) . .
C27 C26 Fe2 70.3(3) . .
C25 C26 Fe2 70.3(3) . .
C27 C26 H26 126.0 . .
C25 C26 H26 126.0 . .
Fe2 C26 H26 126.0 . .
C26 C27 C23 108.5(5) . .
C26 C27 Fe2 69.1(3) . .
C23 C27 Fe2 70.2(3) . .
C26 C27 H27 125.7 . .
C23 C27 H27 125.7 . .
Fe2 C27 H27 125.7 . .
C29 C28 C18 118.1(4) . .
C29 C28 Ru1 114.8(3) . .
C18 C28 Ru1 125.6(3) . .
C29 C28 Ru2 71.0(2) . .
C18 C28 Ru2 131.2(3) . .
Ru1 C28 Ru2 77.84(15) . .
C28 C29 C11 116.7(4) . .
C28 C29 C30 122.5(4) . .
C11 C29 C30 120.7(4) . .
C28 C29 Ru2 72.5(3) . .
C11 C29 Ru2 72.2(2) . .
C30 C29 Ru2 127.6(3) . .
O2 C30 C31 122.9(4) . .
O2 C30 C29 122.7(4) . .
C31 C30 C29 114.4(4) . .
C30 C31 C32 126.5(4) . .
C30 C31 S2 119.8(4) . .
C32 C31 S2 113.7(3) . .
C33 C32 C31 104.6(4) . .
C33 C32 H32 127.7 . .
C31 C32 H32 127.7 . .
C34 C33 C32 115.6(5) . .
C34 C33 H33 122.2 . .
C32 C33 H33 122.2 . .
C33 C34 S2 114.1(4) . .
C33 C34 H34 122.9 . .
S2 C34 H34 122.9 . .
O3 C35 Ru1 174.4(4) . .
O4 C36 Ru1 176.6(6) . .
O5 C37 Ru1 173.5(4) . .
O6 C38 Ru2 179.3(5) . .
O7 C39 Ru2 170.5(5) . .
O8 C40 Ru2 178.0(5) . .
C42 C41 H41A 109.5 . .
C42 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C42 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C43 C42 C41 117.4(12) . .
C43 C42 H42A 107.9 . .
C41 C42 H42A 107.9 . .
C43 C42 H42B 107.9 . .
C41 C42 H42B 107.9 . .
H42A C42 H42B 107.2 . .
C42 C43 C43 119.1(14) . 2_566
C42 C43 H43A 107.5 . .
C43 C43 H43A 107.5 2_566 .
C42 C43 H43B 107.5 . .
C43 C43 H43B 107.5 2_566 .
H43A C43 H43B 107.0 . .
C34 S2 C31 92.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C35 1.871(5) .
Ru1 C37 1.960(5) .
Ru1 C36 1.966(6) .
Ru1 C12 2.080(5) .
Ru1 C28 2.095(5) .
Ru1 Ru2 2.7517(6) .
Ru2 C39 1.907(6) .
Ru2 C38 1.922(6) .
Ru2 C40 1.928(6) .
Ru2 C12 2.207(5) .
Ru2 C29 2.259(4) .
Ru2 C28 2.279(4) .
Ru2 C11 2.281(4) .
Fe1 C9 2.042(5) .
Fe1 C5 2.048(5) .
Fe1 C10 2.049(5) .
Fe1 C4 2.050(5) .
Fe1 C2 2.051(5) .
Fe1 C6 2.052(5) .
Fe1 C8 2.052(5) .
Fe1 C7 2.053(5) .
Fe1 C1 2.057(5) .
Fe1 C3 2.059(5) .
Fe2 C26 2.039(6) .
Fe2 C22 2.045(5) .
Fe2 C20 2.049(6) .
Fe2 C19 2.051(6) .
Fe2 C24 2.053(6) .
Fe2 C25 2.054(5) .
Fe2 C21 2.054(6) .
Fe2 C27 2.055(6) .
Fe2 C23 2.066(6) .
Fe2 C18 2.081(5) .
O1 C13 1.229(6) .
O2 C30 1.209(6) .
O3 C35 1.144(6) .
O4 C36 1.131(7) .
O5 C37 1.137(6) .
O6 C38 1.142(7) .
O7 C39 1.146(7) .
O8 C40 1.138(7) .
S1 C17 1.694(9) .
S1 C14 1.722(5) .
C1 C5 1.442(6) .
C1 C2 1.442(6) .
C1 C11 1.475(6) .
C2 C3 1.424(7) .
C2 H2 0.9800 .
C3 C4 1.416(7) .
C3 H3 0.9800 .
C4 C5 1.415(7) .
C4 H4 0.9800 .
C5 H5 0.9800 .
C6 C7 1.423(8) .
C6 C10 1.432(7) .
C6 H6 0.9800 .
C7 C8 1.415(8) .
C7 H7 0.9800 .
C8 C9 1.423(8) .
C8 H8 0.9800 .
C9 C10 1.429(8) .
C9 H9 0.9800 .
C10 H10 0.9800 .
C11 C12 1.423(6) .
C11 C29 1.451(7) .
C12 C13 1.485(7) .
C13 C14 1.470(7) .
C14 C15 1.370(8) .
C15 C16 1.403(8) .
C15 H15 0.9300 .
C16 C17 1.358(11) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C19 1.425(7) .
C18 C22 1.441(7) .
C18 C28 1.493(6) .
C19 C20 1.414(8) .
C19 H19 0.9800 .
C20 C21 1.439(8) .
C20 H20 0.9800 .
C21 C22 1.423(8) .
C21 H21 0.9800 .
C22 H22 0.9800 .
C23 C24 1.415(9) .
C23 C27 1.425(9) .
C23 H23 0.9800 .
C24 C25 1.422(8) .
C24 H24 0.9800 .
C25 C26 1.421(8) .
C25 H25 0.9800 .
C26 C27 1.420(9) .
C26 H26 0.9800 .
C27 H27 0.9800 .
C28 C29 1.421(6) .
C29 C30 1.528(6) .
C30 C31 1.464(7) .
C31 C32 1.475(6) .
C31 S2 1.714(5) .
C32 C33 1.472(7) .
C32 H32 0.9300 .
C33 C34 1.347(8) .
C33 H33 0.9300 .
C34 S2 1.672(6) .
C34 H34 0.9300 .
C41 C42 1.53(2) .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C42 C43 1.433(14) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 C43 1.470(10) 2_566
C43 H43A 0.9700 .
C43 H43B 0.9700 .
