#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/56/4305640.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_4305640
loop_
_publ_author_name
'Dehong Wu'
'Yuguang Li'
'Lei Han'
'Yizhi Li'
'Hong Yan'
_publ_contact_author_address
;
    State Key Laboratory of Coordination Chemistry, 
    Nanjing University, 
    Nanjing 210093, 
    P. R. China
;
_publ_contact_author_email       hyan1965@nju.edu.cn
_publ_contact_author_fax         '(+86)-25- 83314502'
_publ_contact_author_name        'Hong Yan'
_publ_contact_author_phone       '(+86)-25- 83314502'
_publ_section_title
;
Mixed-Valent Diruthenium Half-Sandwich Complexes Containing Two Chelating
1,2-Dicarba-closo-dodecaborane-1,2-dithiolate Ligands: Reactivity towards
Phenylacetylene, 1,4-Diethynylbenzene, and Ethynylferrocene
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6524
_journal_page_last               6531
_journal_paper_doi               10.1021/ic800619z
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C40 H78 B40 Fe Ru4 S12  3(H2O)'
_chemical_formula_sum            'C40 H84 B40 Fe O3 Ru4 S12'
_chemical_formula_weight         1890.45
_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                96.638(3)
_cell_angle_beta                 117.232(2)
_cell_angle_gamma                91.548(3)
_cell_formula_units_Z            2
_cell_length_a                   16.6027(11)
_cell_length_b                   16.9671(16)
_cell_length_c                   17.283(2)
_cell_measurement_reflns_used    8165
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      2.38
_cell_volume                     4282.3(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0772
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23416
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    1.182
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            grey-purple
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1884
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.574
_refine_diff_density_min         -2.631
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     956
_refine_ls_number_reflns         16471
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0691
_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)+(0.11P)²+1.99P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1793
_refine_ls_wR_factor_ref         0.1869
_reflns_number_gt                11252
_reflns_number_total             16471
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800619z-file001_1.cif
_cod_data_source_block           8a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     '-P 1  '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4305640
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
B1 B 0.5355(6) -0.0981(5) 0.1914(5) 0.0414(18) Uani 1 1 d . . .
H1 H 0.4782 -0.1250 0.1784 0.050 Uiso 1 1 d R . .
B2 B 0.6404(5) -0.1139(5) 0.2813(5) 0.0421(18) Uani 1 1 d . . .
H2 H 0.6418 -0.1503 0.3203 0.051 Uiso 1 1 d R . .
B3 B 0.7087(5) -0.0237(5) 0.3234(5) 0.0422(19) Uani 1 1 d . . .
H3 H 0.7484 -0.0102 0.3853 0.051 Uiso 1 1 d R . .
B4 B 0.6528(5) 0.0506(5) 0.2602(5) 0.0343(15) Uani 1 1 d . . .
H4 H 0.6592 0.1054 0.2851 0.041 Uiso 1 1 d R . .
B5 B 0.6211(7) -0.1459(6) 0.1740(6) 0.057(2) Uani 1 1 d . . .
H5 H 0.6132 -0.2012 0.1502 0.068 Uiso 1 1 d R . .
B6 B 0.7311(6) -0.0984(5) 0.2570(5) 0.0440(19) Uani 1 1 d . . .
H6 H 0.7836 -0.1281 0.2797 0.053 Uiso 1 1 d R . .
B7 B 0.7360(6) 0.0028(5) 0.2401(5) 0.0416(18) Uani 1 1 d . . .
H7 H 0.7930 0.0313 0.2550 0.050 Uiso 1 1 d R . .
B8 B 0.6367(6) 0.0202(6) 0.1523(6) 0.049(2) Uani 1 1 d . . .
H8 H 0.6310 0.0576 0.1127 0.058 Uiso 1 1 d R . .
B9 B 0.5636(6) -0.0717(5) 0.1066(5) 0.0400(18) Uani 1 1 d . . .
H9 H 0.5209 -0.0825 0.0452 0.048 Uiso 1 1 d R . .
B10 B 0.6841(6) -0.0723(5) 0.1481(6) 0.051(2) Uani 1 1 d . . .
H10 H 0.7101 -0.0853 0.1093 0.061 Uiso 1 1 d R . .
B11 B 0.2136(5) 0.1232(5) 0.2804(4) 0.0358(15) Uani 1 1 d . . .
H11 H 0.2223 0.1228 0.2291 0.043 Uiso 1 1 d R . .
B12 B 0.1486(5) 0.1952(5) 0.3086(5) 0.0350(15) Uani 1 1 d . . .
H12 H 0.1208 0.2350 0.2717 0.042 Uiso 1 1 d R . .
B13 B 0.1983(5) 0.2194(4) 0.4226(5) 0.0316(14) Uani 1 1 d . . .
H13 H 0.1979 0.2721 0.4494 0.038 Uiso 1 1 d R . .
B14 B 0.2898(5) 0.1605(4) 0.4699(5) 0.0387(16) Uani 1 1 d . . .
H14 H 0.3429 0.1808 0.5238 0.046 Uiso 1 1 d R . .
B15 B 0.1077(5) 0.0937(5) 0.2789(6) 0.0410(17) Uani 1 1 d . . .
H15 H 0.0553 0.0746 0.2240 0.049 Uiso 1 1 d R . .
B16 B 0.0999(5) 0.1506(5) 0.3659(5) 0.0396(16) Uani 1 1 d . . .
H16 H 0.0418 0.1640 0.3601 0.047 Uiso 1 1 d R . .
B17 B 0.1889(5) 0.1310(4) 0.4663(5) 0.0356(16) Uani 1 1 d . . .
H17 H 0.1823 0.1327 0.5188 0.043 Uiso 1 1 d R . .
B18 B 0.2531(5) 0.0599(5) 0.4410(5) 0.0359(15) Uani 1 1 d . . .
H18 H 0.2839 0.0204 0.4769 0.043 Uiso 1 1 d R . .
B19 B 0.2039(5) 0.0351(4) 0.3251(4) 0.0317(14) Uani 1 1 d . . .
H19 H 0.2074 -0.0165 0.2979 0.038 Uiso 1 1 d R . .
B20 B 0.1317(5) 0.0530(5) 0.3775(5) 0.0404(17) Uani 1 1 d . . .
H20 H 0.0929 0.0106 0.3785 0.048 Uiso 1 1 d R . .
B21 B 0.5415(5) 0.4303(4) 0.2317(5) 0.0343(15) Uani 1 1 d . . .
H21 H 0.5236 0.4709 0.2626 0.041 Uiso 1 1 d R . .
B22 B 0.5109(6) 0.4294(4) 0.1166(5) 0.0398(17) Uani 1 1 d . . .
H22 H 0.4760 0.4694 0.0842 0.048 Uiso 1 1 d R . .
B23 B 0.4901(6) 0.3304(5) 0.0648(5) 0.0434(19) Uani 1 1 d . . .
H23 H 0.4451 0.3150 0.0047 0.052 Uiso 1 1 d R . .
B24 B 0.5124(5) 0.2666(4) 0.1502(6) 0.0384(17) Uani 1 1 d . . .
H24 H 0.4773 0.2164 0.1363 0.046 Uiso 1 1 d R . .
B25 B 0.6242(6) 0.4482(4) 0.1953(5) 0.0397(17) Uani 1 1 d . . .
H25 H 0.6570 0.4996 0.2087 0.048 Uiso 1 1 d R . .
B26 B 0.5978(6) 0.3866(5) 0.1013(7) 0.051(2) Uani 1 1 d . . .
H26 H 0.6142 0.4033 0.0587 0.061 Uiso 1 1 d R . .
B27 B 0.5959(6) 0.2821(5) 0.1169(6) 0.049(2) Uani 1 1 d . . .
H27 H 0.6118 0.2400 0.0857 0.059 Uiso 1 1 d R . .
B28 B 0.6260(5) 0.2859(5) 0.2282(6) 0.0432(19) Uani 1 1 d . . .
H28 H 0.6585 0.2463 0.2630 0.052 Uiso 1 1 d R . .
B29 B 0.6460(5) 0.3859(5) 0.2786(6) 0.0424(18) Uani 1 1 d . . .
H29 H 0.6880 0.4015 0.3396 0.051 Uiso 1 1 d R . .
B30 B 0.6788(5) 0.3584(5) 0.1960(6) 0.0432(18) Uani 1 1 d . . .
H30 H 0.7419 0.3587 0.2100 0.052 Uiso 1 1 d R . .
B31 B 0.1919(5) 0.4869(4) 0.1660(5) 0.0326(15) Uani 1 1 d . . .
H31 H 0.2225 0.4912 0.1310 0.039 Uiso 1 1 d R . .
B32 B 0.2112(5) 0.5632(4) 0.2578(5) 0.0319(14) Uani 1 1 d . . .
H32 H 0.2548 0.6079 0.2723 0.038 Uiso 1 1 d R . .
B33 B 0.2022(6) 0.5154(5) 0.3398(5) 0.0419(18) Uani 1 1 d . . .
H33 H 0.2403 0.5343 0.4011 0.050 Uiso 1 1 d R . .
B34 B 0.1727(5) 0.4124(4) 0.3008(5) 0.0338(15) Uani 1 1 d . . .
H34 H 0.1945 0.3733 0.3400 0.041 Uiso 1 1 d R . .
B35 B 0.1039(6) 0.5495(5) 0.1648(5) 0.0403(18) Uani 1 1 d . . .
H35 H 0.0848 0.5894 0.1265 0.048 Uiso 1 1 d R . .
B36 B 0.1123(7) 0.5684(5) 0.2711(6) 0.049(2) Uani 1 1 d . . .
H36 H 0.0982 0.6179 0.2930 0.059 Uiso 1 1 d R . .
B37 B 0.0857(5) 0.4743(4) 0.2973(5) 0.0374(16) Uani 1 1 d . . .
H37 H 0.0572 0.4703 0.3342 0.045 Uiso 1 1 d R . .
B38 B 0.0630(5) 0.4007(5) 0.2062(6) 0.0406(17) Uani 1 1 d . . .
H38 H 0.0217 0.3537 0.1889 0.049 Uiso 1 1 d R . .
B39 B 0.0743(5) 0.4476(5) 0.1235(5) 0.0365(16) Uani 1 1 d . . .
H39 H 0.0399 0.4275 0.0620 0.044 Uiso 1 1 d R . .
B40 B 0.0258(5) 0.4971(4) 0.1870(5) 0.0376(17) Uani 1 1 d . . .
H40 H -0.0372 0.5068 0.1618 0.045 Uiso 1 1 d R . .
C1 C 0.5513(4) -0.0019(4) 0.1787(4) 0.0272(12) Uani 1 1 d . . .
C2 C 0.5947(4) -0.0248(4) 0.2799(4) 0.0308(13) Uani 1 1 d . . .
C3 C 0.2964(4) 0.1054(3) 0.3836(4) 0.0282(12) Uani 1 1 d . . .
C4 C 0.2659(4) 0.1965(4) 0.3718(4) 0.0316(13) Uani 1 1 d . . .
C5 C 0.5453(4) 0.3314(3) 0.2439(4) 0.0314(13) Uani 1 1 d . . .
C6 C 0.4669(4) 0.3570(4) 0.1497(4) 0.0327(13) Uani 1 1 d . . .
C7 C 0.1620(4) 0.4009(3) 0.1935(4) 0.0270(11) Uani 1 1 d . . .
C8 C 0.2427(4) 0.4671(4) 0.2740(4) 0.0384(14) Uani 1 1 d . . .
C9 C 0.3650(4) -0.0045(4) 0.0665(5) 0.0433(16) Uani 1 1 d . . .
H9A H 0.3592 -0.0166 0.0102 0.052 Uiso 1 1 calc R . .
C10 C 0.3034(4) -0.0367(4) 0.0848(4) 0.0359(14) Uani 1 1 d . . .
C11 C 0.2215(5) -0.0881(4) 0.0181(4) 0.0404(15) Uani 1 1 d . . .
C12 C 0.2133(5) -0.1299(5) -0.0619(4) 0.0488(17) Uani 1 1 d . . .
H12A H 0.2599 -0.1293 -0.0818 0.059 Uiso 1 1 calc R . .
C13 C 0.1314(5) -0.1701(4) -0.1049(5) 0.0503(18) Uani 1 1 d . . .
H13A H 0.1082 -0.2043 -0.1618 0.060 Uiso 1 1 calc R . .
C14 C 0.0825(5) -0.1559(5) -0.0551(6) 0.058(2) Uani 1 1 d . . .
H14A H 0.0203 -0.1770 -0.0716 0.070 Uiso 1 1 calc R . .
C15 C 0.1411(5) -0.1073(5) 0.0208(6) 0.055(2) Uani 1 1 d . . .
H15A H 0.1274 -0.0876 0.0687 0.067 Uiso 1 1 calc R . .
C16 C 0.2948(5) -0.2408(4) 0.1259(5) 0.0484(17) Uani 1 1 d . . .
H16A H 0.3369 -0.2049 0.1789 0.058 Uiso 1 1 calc R . .
C17 C 0.3108(5) -0.2684(5) 0.0564(5) 0.0495(18) Uani 1 1 d . . .
H17A H 0.3662 -0.2557 0.0517 0.059 Uiso 1 1 calc R . .
C18 C 0.2361(6) -0.3182(5) -0.0050(5) 0.0514(18) Uani 1 1 d . . .
H18A H 0.2297 -0.3456 -0.0609 0.062 Uiso 1 1 calc R . .
C19 C 0.1685(6) -0.3217(5) 0.0243(5) 0.058(2) Uani 1 1 d . . .
H19A H 0.1090 -0.3526 -0.0054 0.070 Uiso 1 1 calc R . .
C20 C 0.2085(6) -0.2724(5) 0.1080(6) 0.061(2) Uani 1 1 d . . .
H20A H 0.1798 -0.2620 0.1462 0.073 Uiso 1 1 calc R . .
C21 C 0.6447(5) 0.2087(4) 0.5679(4) 0.0419(15) Uani 1 1 d . . .
C22 C 0.6283(4) 0.2874(4) 0.5515(4) 0.0387(14) Uani 1 1 d . . .
H22A H 0.6575 0.3136 0.5220 0.046 Uiso 1 1 calc R . .
C23 C 0.5594(4) 0.3257(4) 0.5674(4) 0.0379(14) Uani 1 1 d . . .
H23A H 0.5417 0.3774 0.5480 0.045 Uiso 1 1 calc R . .
C24 C 0.5125(4) 0.2859(4) 0.6024(5) 0.0427(15) Uani 1 1 d . . .
C25 C 0.5283(4) 0.2055(4) 0.6136(5) 0.0425(15) Uani 1 1 d . . .
H25A H 0.4852 0.1729 0.6235 0.051 Uiso 1 1 calc R . .
C26 C 0.5915(5) 0.1670(4) 0.5926(4) 0.0430(16) Uani 1 1 d . . .
H26A H 0.5940 0.1093 0.5919 0.052 Uiso 1 1 calc R . .
C27 C 0.7211(5) 0.1715(5) 0.5540(5) 0.0478(17) Uani 1 1 d . . .
H27A H 0.7288 0.1200 0.5731 0.072 Uiso 1 1 calc R . .
H27B H 0.7767 0.2053 0.5876 0.072 Uiso 1 1 calc R . .
H27C H 0.7055 0.1660 0.4928 0.072 Uiso 1 1 calc R . .
C28 C 0.4498(5) 0.3271(5) 0.6338(5) 0.0508(18) Uani 1 1 d . . .
H28A H 0.3993 0.2879 0.6212 0.061 Uiso 1 1 calc R . .
C29 C 0.5031(6) 0.3491(5) 0.7335(5) 0.060(2) Uani 1 1 d . . .
H29A H 0.5180 0.3015 0.7603 0.090 Uiso 1 1 calc R . .
H29B H 0.4668 0.3786 0.7546 0.090 Uiso 1 1 calc R . .
H29C H 0.5581 0.3812 0.7484 0.090 Uiso 1 1 calc R . .
C30 C 0.4085(5) 0.3997(5) 0.5886(5) 0.056(2) Uani 1 1 d . . .
H30A H 0.3701 0.3827 0.5270 0.084 Uiso 1 1 calc R . .
H30B H 0.4565 0.4376 0.5963 0.084 Uiso 1 1 calc R . .
H30C H 0.3733 0.4241 0.6144 0.084 Uiso 1 1 calc R . .
C31 C 0.2030(5) 0.3803(4) -0.0639(5) 0.0419(15) Uani 1 1 d . . .
C32 C 0.2251(5) 0.3048(4) -0.0926(4) 0.0436(16) Uani 1 1 d . . .
H32A H 0.2833 0.3011 -0.0938 0.052 Uiso 1 1 calc R . .
C33 C 0.1689(5) 0.2351(4) -0.1091(5) 0.0459(16) Uani 1 1 d . . .
H33A H 0.1905 0.1838 -0.1197 0.055 Uiso 1 1 calc R . .
C34 C 0.0957(5) 0.2348(4) -0.0969(5) 0.0457(16) Uani 1 1 d . . .
C35 C 0.0777(5) 0.3070(4) -0.0647(4) 0.0400(15) Uani 1 1 d . . .
H35A H 0.0315 0.3070 -0.0442 0.048 Uiso 1 1 calc R . .
C36 C 0.1283(5) 0.3785(4) -0.0516(5) 0.0427(16) Uani 1 1 d . . .
H36A H 0.1175 0.4261 -0.0209 0.051 Uiso 1 1 calc R . .
C37 C 0.2586(5) 0.4575(4) -0.0509(5) 0.0506(18) Uani 1 1 d . . .
H37A H 0.2612 0.4924 -0.0018 0.076 Uiso 1 1 calc R . .
H37B H 0.2307 0.4825 -0.1029 0.076 Uiso 1 1 calc R . .
H37C H 0.3191 0.4465 -0.0396 0.076 Uiso 1 1 calc R . .
C38 C 0.0252(6) 0.1663(5) -0.1161(5) 0.056(2) Uani 1 1 d . . .
H38A H -0.0041 0.1754 -0.0783 0.067 Uiso 1 1 calc R . .
C39 C -0.0459(6) 0.1594(5) -0.2151(6) 0.070(3) Uani 1 1 d . . .
H39A H -0.0863 0.1120 -0.2313 0.105 Uiso 1 1 calc R . .
H39B H -0.0149 0.1569 -0.2504 0.105 Uiso 1 1 calc R . .
H39C H -0.0802 0.2052 -0.2244 0.105 Uiso 1 1 calc R . .
C40 C 0.0647(6) 0.0831(5) -0.1096(6) 0.077(3) Uani 1 1 d . . .
H40A H 0.1109 0.0818 -0.0504 0.115 Uiso 1 1 calc R . .
H40B H 0.0906 0.0746 -0.1490 0.115 Uiso 1 1 calc R . .
H40C H 0.0168 0.0420 -0.1252 0.115 Uiso 1 1 calc R . .
Fe1 Fe 0.19918(8) -0.20684(7) 0.01335(8) 0.0552(3) Uani 1 1 d . . .
O1 O 0.9153(8) 0.9833(8) 0.4838(10) 0.056(3) Uani 0.40 1 d P . .
H1D H 0.9189 0.9379 0.4596 0.067 Uiso 0.40 1 d PR . .
H1A H 0.9640 1.0128 0.4998 0.067 Uiso 0.40 1 d PR . .
O2 O 1.0139(10) 0.3523(12) 0.5211(12) 0.053(4) Uani 0.30 1 d P . .
H2A H 0.9688 0.3340 0.4719 0.063 Uiso 0.30 1 d PR . .
H2B H 0.9990 0.3915 0.5456 0.063 Uiso 0.30 1 d PR . .
O3 O 0.1323(14) 0.1652(12) 0.0944(14) 0.066(5) Uiso 0.30 1 d P . .
H3C H 0.1742 0.1549 0.0805 0.079 Uiso 0.30 1 d PR . .
H3D H 0.1429 0.2133 0.1190 0.079 Uiso 0.30 1 d PR . .
O4 O 0.8758(10) 0.2241(8) 0.4292(10) 0.060(4) Uani 0.40 1 d P . .
H4A H 0.9047 0.2559 0.4769 0.071 Uiso 0.40 1 d PR . .
H4B H 0.8960 0.1785 0.4354 0.071 Uiso 0.40 1 d PR . .
O5 O 0.8789(12) 0.2564(12) 0.3453(14) 0.061(5) Uani 0.30 1 d P . .
H5A H 0.9334 0.2624 0.3536 0.073 Uiso 0.30 1 d PR . .
H5B H 0.8476 0.2238 0.2986 0.073 Uiso 0.30 1 d PR . .
O6 O 0.8822(11) 0.3463(12) 0.5125(11) 0.066(5) Uani 0.30 1 d P . .
H6D H 0.8820 0.3203 0.4673 0.079 Uiso 0.30 1 d PR . .
H6C H 0.9290 0.3376 0.5583 0.079 Uiso 0.30 1 d PR . .
O7 O 0.8988(7) 0.5286(6) 0.3800(7) 0.035(2) Uani 0.40 1 d P . .
H7A H 0.9009 0.5731 0.4094 0.042 Uiso 0.40 1 d PR . .
H7C H 0.8525 0.5239 0.3296 0.042 Uiso 0.40 1 d PR . .
O8 O 0.7982(10) 0.6800(9) 0.3226(14) 0.058(5) Uani 0.30 1 d P . .
H8D H 0.8251 0.6384 0.3386 0.070 Uiso 0.30 1 d PR . .
H8A H 0.8215 0.7038 0.2960 0.070 Uiso 0.30 1 d PR . .
O9 O 0.9367(11) 0.7146(11) 0.3399(13) 0.060(5) Uani 0.30 1 d P . .
H9C H 0.9751 0.7127 0.3930 0.072 Uiso 0.30 1 d PR . .
H9D H 0.9500 0.6835 0.3059 0.072 Uiso 0.30 1 d PR . .
Ru1 Ru 0.42504(3) 0.08799(3) 0.26295(4) 0.03830(14) Uani 1 1 d . . .
Ru2 Ru 0.49814(4) 0.21459(3) 0.47296(4) 0.04208(15) Uani 1 1 d . . .
Ru3 Ru 0.35310(4) 0.31079(3) 0.25686(4) 0.04369(15) Uani 1 1 d . . .
Ru4 Ru 0.21724(3) 0.29071(3) 0.02819(4) 0.03570(14) Uani 1 1 d . . .
S1 S 0.45669(11) 0.05974(11) 0.14494(12) 0.0418(4) Uani 1 1 d . . .
S2 S 0.54045(11) 0.00442(10) 0.34578(10) 0.0354(3) Uani 1 1 d . . .
S3 S 0.40956(11) 0.09057(10) 0.39745(11) 0.0409(4) Uani 1 1 d . . .
S4 S 0.35606(11) 0.27057(10) 0.38812(12) 0.0412(4) Uani 1 1 d . . .
S5 S 0.50852(11) 0.31296(10) 0.32706(11) 0.0391(4) Uani 1 1 d . . .
S6 S 0.35331(11) 0.36712(10) 0.14037(11) 0.0393(4) Uani 1 1 d . . .
S7 S 0.19417(11) 0.30695(10) 0.16132(12) 0.0423(4) Uani 1 1 d . . .
S8 S 0.35952(11) 0.44517(10) 0.32320(11) 0.0395(4) Uani 1 1 d . . .
S9 S 0.31085(11) -0.01589(9) 0.19127(10) 0.0337(3) Uani 1 1 d . . .
S10 S 0.54045(11) 0.19506(10) 0.35880(11) 0.0394(4) Uani 1 1 d . . .
S11 S 0.26443(11) 0.16766(9) 0.07026(11) 0.0385(4) Uani 1 1 d . . .
S12 S 0.34392(10) 0.18495(10) 0.20034(11) 0.0395(4) 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'
B B 0.0013 0.0007 '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'
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'
O O 0.0106 0.0060 '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
C1 B1 C2 57.9(4) . . ?
C1 B1 B5 103.9(6) . . ?
C2 B1 B5 104.5(6) . . ?
C1 B1 B2 103.5(6) . . ?
C2 B1 B2 58.3(4) . . ?
B5 B1 B2 58.8(5) . . ?
C1 B1 B9 57.6(4) . . ?
C2 B1 B9 104.5(6) . . ?
B5 B1 B9 59.9(4) . . ?
B2 B1 B9 105.9(6) . . ?
C1 B1 H1 125.1 . . ?
C2 B1 H1 123.9 . . ?
B5 B1 H1 123.4 . . ?
B2 B1 H1 123.4 . . ?
B9 B1 H1 123.2 . . ?
C2 B2 B5 106.7(5) . . ?
C2 B2 B3 58.4(4) . . ?
B5 B2 B3 110.6(6) . . ?
C2 B2 B6 106.4(6) . . ?
B5 B2 B6 62.4(5) . . ?
B3 B2 B6 60.8(5) . . ?
C2 B2 B1 59.2(4) . . ?
B5 B2 B1 60.6(5) . . ?
B3 B2 B1 108.7(5) . . ?
B6 B2 B1 110.7(6) . . ?
C2 B2 H2 122.0 . . ?
B5 B2 H2 122.4 . . ?
B3 B2 H2 119.9 . . ?
B6 B2 H2 122.0 . . ?
B1 B2 H2 120.3 . . ?
C2 B3 B2 59.6(4) . . ?
C2 B3 B4 60.6(4) . . ?
B2 B3 B4 109.9(6) . . ?
C2 B3 B6 106.8(6) . . ?
B2 B3 B6 60.0(5) . . ?
B4 B3 B6 109.3(5) . . ?
C2 B3 B7 105.7(5) . . ?
B2 B3 B7 107.3(6) . . ?
B4 B3 B7 59.6(4) . . ?
B6 B3 B7 59.9(4) . . ?
C2 B3 H3 122.6 . . ?
B2 B3 H3 120.8 . . ?
B4 B3 H3 120.3 . . ?
B6 B3 H3 121.9 . . ?
B7 B3 H3 123.6 . . ?
C2 B4 C1 56.7(4) . . ?
C2 B4 B3 57.6(4) . . ?
C1 B4 B3 102.5(5) . . ?
C2 B4 B7 104.6(5) . . ?
C1 B4 B7 102.4(5) . . ?
B3 B4 B7 61.1(4) . . ?
C2 B4 B8 104.7(6) . . ?
C1 B4 B8 58.5(4) . . ?
B3 B4 B8 107.1(5) . . ?
B7 B4 B8 58.1(4) . . ?
C2 B4 H4 123.4 . . ?
C1 B4 H4 125.3 . . ?
B3 B4 H4 122.7 . . ?
B7 B4 H4 124.7 . . ?
B8 B4 H4 123.3 . . ?
B2 B5 B1 60.6(5) . . ?
B2 B5 B9 108.4(6) . . ?
B1 B5 B9 61.3(4) . . ?
B2 B5 B6 59.2(5) . . ?
B1 B5 B6 108.1(7) . . ?
B9 B5 B6 106.7(7) . . ?
B2 B5 B10 106.4(7) . . ?
B1 B5 B10 108.3(6) . . ?
B9 B5 B10 59.1(5) . . ?
B6 B5 B10 58.9(5) . . ?
B2 B5 H5 122.8 . . ?
B1 B5 H5 122.2 . . ?
B9 B5 H5 121.9 . . ?
B6 B5 H5 121.5 . . ?
B10 B5 H5 121.3 . . ?
B2 B6 B3 59.3(5) . . ?
B2 B6 B7 107.3(5) . . ?
B3 B6 B7 60.6(5) . . ?
B2 B6 B10 107.4(6) . . ?
B3 B6 B10 107.7(5) . . ?
B7 B6 B10 59.1(5) . . ?
B2 B6 B5 58.4(5) . . ?
B3 B6 B5 106.2(6) . . ?
B7 B6 B5 107.2(6) . . ?
B10 B6 B5 60.9(5) . . ?
B2 B6 H6 121.8 . . ?
B3 B6 H6 123.1 . . ?
B7 B6 H6 123.4 . . ?
B10 B6 H6 121.5 . . ?
B5 B6 H6 121.1 . . ?
B8 B7 B10 61.6(5) . . ?
B8 B7 B4 61.0(4) . . ?
B10 B7 B4 110.5(6) . . ?
B8 B7 B6 109.9(7) . . ?
B10 B7 B6 60.8(5) . . ?
B4 B7 B6 108.6(5) . . ?
B8 B7 B3 107.9(5) . . ?
B10 B7 B3 108.2(6) . . ?
B4 B7 B3 59.2(4) . . ?
B6 B7 B3 59.5(4) . . ?
B8 B7 H7 121.7 . . ?
B10 B7 H7 121.4 . . ?
B4 B7 H7 120.4 . . ?
B6 B7 H7 120.6 . . ?
B3 B7 H7 121.4 . . ?
B7 B8 C1 105.8(5) . . ?
B7 B8 B4 60.9(4) . . ?
C1 B8 B4 60.3(4) . . ?
B7 B8 B10 60.5(5) . . ?
C1 B8 B10 104.0(6) . . ?
B4 B8 B10 109.5(6) . . ?
B7 B8 B9 108.6(6) . . ?
C1 B8 B9 57.7(4) . . ?
B4 B8 B9 109.3(6) . . ?
B10 B8 B9 59.8(5) . . ?
B7 B8 H8 125.8 . . ?
C1 B8 H8 122.1 . . ?
B4 B8 H8 122.3 . . ?
B10 B8 H8 122.3 . . ?
B9 B8 H8 117.4 . . ?
C1 B9 B10 104.5(6) . . ?
C1 B9 B5 102.9(5) . . ?
B10 B9 B5 61.3(5) . . ?
C1 B9 B8 58.7(4) . . ?
B10 B9 B8 59.4(5) . . ?
B5 B9 B8 107.4(6) . . ?
C1 B9 B1 57.5(4) . . ?
B10 B9 B1 107.9(5) . . ?
B5 B9 B1 58.8(4) . . ?
B8 B9 B1 106.6(5) . . ?
C1 B9 H9 123.2 . . ?
B10 B9 H9 123.5 . . ?
B5 B9 H9 124.9 . . ?
B8 B9 H9 121.1 . . ?
B1 B9 H9 121.9 . . ?
B7 B10 B8 57.9(5) . . ?
B7 B10 B9 107.3(6) . . ?
B8 B10 B9 60.7(5) . . ?
B7 B10 B6 60.1(5) . . ?
B8 B10 B6 106.4(6) . . ?
B9 B10 B6 108.1(6) . . ?
B7 B10 B5 107.4(6) . . ?
B8 B10 B5 107.2(6) . . ?
B9 B10 B5 59.6(5) . . ?
B6 B10 B5 60.2(5) . . ?
B7 B10 H10 122.0 . . ?
B8 B10 H10 121.3 . . ?
B9 B10 H10 121.1 . . ?
B6 B10 H10 123.0 . . ?
B5 B10 H10 123.3 . . ?
C4 B11 C3 56.3(3) . . ?
C4 B11 B19 104.2(5) . . ?
C3 B11 B19 58.5(4) . . ?
C4 B11 B15 103.6(5) . . ?
C3 B11 B15 103.8(5) . . ?
B19 B11 B15 60.4(4) . . ?
C4 B11 B12 58.5(4) . . ?
C3 B11 B12 102.7(5) . . ?
B19 B11 B12 106.4(5) . . ?
B15 B11 B12 58.2(4) . . ?
C4 B11 H11 123.0 . . ?
C3 B11 H11 125.3 . . ?
B19 B11 H11 124.0 . . ?
B15 B11 H11 124.8 . . ?
B12 B11 H11 122.7 . . ?
C4 B12 B13 59.9(4) . . ?
C4 B12 B16 106.2(5) . . ?
B13 B12 B16 61.1(4) . . ?
C4 B12 B15 105.4(5) . . ?
B13 B12 B15 109.3(5) . . ?
B16 B12 B15 59.7(4) . . ?
C4 B12 B11 58.5(4) . . ?
B13 B12 B11 109.2(5) . . ?
B16 B12 B11 108.4(5) . . ?
B15 B12 B11 60.4(4) . . ?
C4 B12 H12 122.6 . . ?
B13 B12 H12 119.9 . . ?
B16 B12 H12 123.2 . . ?
B15 B12 H12 123.1 . . ?
B11 B12 H12 120.5 . . ?
C4 B13 B12 60.0(4) . . ?
C4 B13 B14 59.7(4) . . ?
B12 B13 B14 108.4(5) . . ?
C4 B13 B16 105.3(5) . . ?
B12 B13 B16 59.8(4) . . ?
B14 B13 B16 105.2(5) . . ?
C4 B13 B17 104.5(5) . . ?
B12 B13 B17 107.5(5) . . ?
B14 B13 B17 57.4(4) . . ?
B16 B13 B17 59.3(4) . . ?
C4 B13 H13 123.4 . . ?
B12 B13 H13 121.0 . . ?
B14 B13 H13 122.6 . . ?
B16 B13 H13 123.4 . . ?
B17 B13 H13 123.5 . . ?
B17 B14 C3 107.8(5) . . ?
B17 B14 B18 62.2(4) . . ?
C3 B14 B18 59.1(4) . . ?
B17 B14 C4 107.9(5) . . ?
C3 B14 C4 56.8(4) . . ?
B18 B14 C4 105.8(5) . . ?
B17 B14 B13 62.0(4) . . ?
C3 B14 B13 106.0(5) . . ?
B18 B14 B13 111.2(6) . . ?
C4 B14 B13 59.4(4) . . ?
B17 B14 H14 122.7 . . ?
C3 B14 H14 122.3 . . ?
B18 B14 H14 122.0 . . ?
C4 B14 H14 121.5 . . ?
B13 B14 H14 120.6 . . ?
B16 B15 B12 60.0(5) . . ?
B16 B15 B20 59.5(5) . . ?
B12 B15 B20 107.9(6) . . ?
B16 B15 B11 109.4(6) . . ?
B12 B15 B11 61.4(4) . . ?
B20 B15 B11 108.9(5) . . ?
B16 B15 B19 108.0(6) . . ?
B12 B15 B19 108.3(5) . . ?
B20 B15 B19 60.6(4) . . ?
B11 B15 B19 59.6(4) . . ?
B16 B15 H15 122.4 . . ?
B12 B15 H15 121.5 . . ?
B20 B15 H15 122.0 . . ?
B11 B15 H15 119.9 . . ?
B19 B15 H15 121.3 . . ?
B15 B16 B12 60.3(4) . . ?
B15 B16 B20 61.4(4) . . ?
B12 B16 B20 109.7(5) . . ?
B15 B16 B17 109.0(5) . . ?
B12 B16 B17 108.0(5) . . ?
B20 B16 B17 60.4(5) . . ?
B15 B16 B13 108.2(5) . . ?
B12 B16 B13 59.1(4) . . ?
B20 B16 B13 109.5(5) . . ?
B17 B16 B13 60.6(4) . . ?
B15 B16 H16 120.4 . . ?
B12 B16 H16 120.7 . . ?
B20 B16 H16 120.8 . . ?
B17 B16 H16 122.5 . . ?
B13 B16 H16 121.6 . . ?
B14 B17 B16 108.3(5) . . ?
B14 B17 B20 108.8(5) . . ?
B16 B17 B20 59.6(4) . . ?
B14 B17 B18 59.6(4) . . ?
B16 B17 B18 107.7(5) . . ?
B20 B17 B18 60.7(4) . . ?
B14 B17 B13 60.6(4) . . ?
B16 B17 B13 60.0(4) . . ?
B20 B17 B13 108.4(5) . . ?
B18 B17 B13 108.0(4) . . ?
B14 B17 H17 121.5 . . ?
B16 B17 H17 122.2 . . ?
B20 B17 H17 120.7 . . ?
B18 B17 H17 121.4 . . ?
B13 B17 H17 122.1 . . ?
C3 B18 B14 60.0(4) . . ?
C3 B18 B19 59.8(4) . . ?
B14 B18 B19 109.2(5) . . ?
C3 B18 B17 105.3(5) . . ?
B14 B18 B17 58.2(4) . . ?
B19 B18 B17 108.7(5) . . ?
C3 B18 B20 106.7(5) . . ?
B14 B18 B20 106.7(5) . . ?
B19 B18 B20 61.2(4) . . ?
B17 B18 B20 59.5(4) . . ?
C3 B18 H18 122.1 . . ?
B14 B18 H18 123.1 . . ?
B19 B18 H18 118.5 . . ?
B17 B18 H18 124.7 . . ?
B20 B18 H18 122.1 . . ?
C3 B19 B18 58.0(4) . . ?
C3 B19 B11 59.4(4) . . ?
B18 B19 B11 108.1(5) . . ?
C3 B19 B15 104.2(5) . . ?
B18 B19 B15 106.6(5) . . ?
B11 B19 B15 60.0(4) . . ?
C3 B19 B20 104.3(5) . . ?
B18 B19 B20 59.9(4) . . ?
B11 B19 B20 108.1(5) . . ?
B15 B19 B20 59.2(4) . . ?
C3 B19 H19 123.7 . . ?
B18 B19 H19 121.7 . . ?
B11 B19 H19 120.5 . . ?
B15 B19 H19 124.1 . . ?
B20 B19 H19 123.5 . . ?
B16 B20 B17 60.0(4) . . ?
B16 B20 B15 59.0(4) . . ?
B17 B20 B15 106.9(6) . . ?
B16 B20 B18 107.3(6) . . ?
B17 B20 B18 59.8(4) . . ?
B15 B20 B18 106.6(5) . . ?
B16 B20 B19 107.4(5) . . ?
B17 B20 B19 107.1(5) . . ?
B15 B20 B19 60.3(4) . . ?
B18 B20 B19 58.8(4) . . ?
B16 B20 H20 122.7 . . ?
B17 B20 H20 123.1 . . ?
B15 B20 H20 121.9 . . ?
B18 B20 H20 122.5 . . ?
B19 B20 H20 121.2 . . ?
C5 B21 C6 58.0(4) . . ?
C5 B21 B29 58.1(4) . . ?
C6 B21 B29 104.1(5) . . ?
C5 B21 B25 104.0(5) . . ?
C6 B21 B25 102.0(5) . . ?
B29 B21 B25 60.5(4) . . ?
C5 B21 B22 103.5(5) . . ?
C6 B21 B22 57.0(4) . . ?
B29 B21 B22 106.2(5) . . ?
B25 B21 B22 57.8(4) . . ?
C5 B21 H21 126.4 . . ?
C6 B21 H21 124.2 . . ?
B29 B21 H21 124.7 . . ?
B25 B21 H21 123.6 . . ?
B22 B21 H21 121.2 . . ?
C6 B22 B25 105.5(5) . . ?
C6 B22 B26 104.5(5) . . ?
B25 B22 B26 58.1(5) . . ?
C6 B22 B23 58.9(4) . . ?
B25 B22 B23 109.8(6) . . ?
B26 B22 B23 62.0(5) . . ?
C6 B22 B21 59.1(4) . . ?
B25 B22 B21 60.3(4) . . ?
B26 B22 B21 106.2(6) . . ?
B23 B22 B21 109.3(5) . . ?
C6 B22 H22 123.5 . . ?
B25 B22 H22 122.9 . . ?
B26 B22 H22 124.3 . . ?
B23 B22 H22 119.2 . . ?
B21 B22 H22 121.4 . . ?
C6 B23 B22 58.7(4) . . ?
C6 B23 B26 101.9(6) . . ?
B22 B23 B26 58.7(5) . . ?
C6 B23 B27 102.7(6) . . ?
B22 B23 B27 107.9(6) . . ?
B26 B23 B27 60.3(5) . . ?
C6 B23 B24 58.4(4) . . ?
B22 B23 B24 106.8(5) . . ?
B26 B23 B24 103.9(6) . . ?
B27 B23 B24 57.0(4) . . ?
C6 B23 H23 124.8 . . ?
B22 B23 H23 121.9 . . ?
B26 B23 H23 125.7 . . ?
B27 B23 H23 123.2 . . ?
B24 B23 H23 122.6 . . ?
C5 B24 C6 58.4(4) . . ?
C5 B24 B28 58.4(4) . . ?
C6 B24 B28 104.9(5) . . ?
C5 B24 B27 105.4(6) . . ?
C6 B24 B27 105.0(5) . . ?
B28 B24 B27 60.0(5) . . ?
C5 B24 B23 104.5(5) . . ?
C6 B24 B23 56.7(4) . . ?
B28 B24 B23 108.2(5) . . ?
B27 B24 B23 61.5(4) . . ?
C5 B24 H24 124.9 . . ?
C6 B24 H24 122.9 . . ?
B28 B24 H24 124.5 . . ?
B27 B24 H24 122.7 . . ?
B23 B24 H24 120.4 . . ?
B26 B25 B22 61.1(5) . . ?
B26 B25 B21 109.8(6) . . ?
B22 B25 B21 61.9(4) . . ?
B26 B25 B29 106.5(6) . . ?
B22 B25 B29 108.7(5) . . ?
B21 B25 B29 59.6(4) . . ?
B26 B25 B30 58.6(5) . . ?
B22 B25 B30 108.1(5) . . ?
B21 B25 B30 107.6(5) . . ?
B29 B25 B30 59.1(5) . . ?
B26 B25 H25 121.8 . . ?
B22 B25 H25 122.1 . . ?
B21 B25 H25 121.6 . . ?
B29 B25 H25 121.5 . . ?
B30 B25 H25 121.1 . . ?
B25 B26 B30 63.7(6) . . ?
B25 B26 B22 60.8(5) . . ?
B30 B26 B22 111.8(7) . . ?
B25 B26 B23 109.8(6) . . ?
B30 B26 B23 110.9(6) . . ?
B22 B26 B23 59.3(5) . . ?
B25 B26 B27 111.6(7) . . ?
B30 B26 B27 60.8(5) . . ?
B22 B26 B27 108.8(6) . . ?
B23 B26 B27 60.8(5) . . ?
B25 B26 H26 120.0 . . ?
B30 B26 H26 120.2 . . ?
B22 B26 H26 120.2 . . ?
B23 B26 H26 119.7 . . ?
B27 B26 H26 120.8 . . ?
B28 B27 B24 59.6(5) . . ?
B28 B27 B30 60.1(5) . . ?
B24 B27 B30 107.5(6) . . ?
B28 B27 B26 104.0(6) . . ?
B24 B27 B26 106.4(6) . . ?
B30 B27 B26 56.4(5) . . ?
B28 B27 B23 108.0(6) . . ?
B24 B27 B23 61.6(4) . . ?
B30 B27 B23 105.6(6) . . ?
B26 B27 B23 58.9(4) . . ?
B28 B27 H27 122.0 . . ?
B24 B27 H27 122.1 . . ?
B30 B27 H27 122.0 . . ?
B26 B27 H27 124.7 . . ?
B23 B27 H27 122.7 . . ?
C5 B28 B24 59.6(4) . . ?
C5 B28 B27 106.7(6) . . ?
B24 B28 B27 60.4(5) . . ?
C5 B28 B29 59.0(4) . . ?
B24 B28 B29 109.3(5) . . ?
B27 B28 B29 110.1(6) . . ?
C5 B28 B30 105.4(5) . . ?
B24 B28 B30 109.1(5) . . ?
B27 B28 B30 61.3(5) . . ?
B29 B28 B30 60.0(5) . . ?
C5 B28 H28 121.6 . . ?
B24 B28 H28 121.3 . . ?
B27 B28 H28 123.6 . . ?
B29 B28 H28 118.7 . . ?
B30 B28 H28 123.0 . . ?
C5 B29 B28 57.9(4) . . ?
C5 B29 B30 104.6(6) . . ?
B28 B29 B30 60.2(5) . . ?
C5 B29 B21 59.1(4) . . ?
B28 B29 B21 108.0(6) . . ?
B30 B29 B21 109.0(6) . . ?
C5 B29 B25 104.3(6) . . ?
B28 B29 B25 107.8(6) . . ?
B30 B29 B25 60.5(4) . . ?
B21 B29 B25 59.9(4) . . ?
C5 B29 H29 123.0 . . ?
B28 B29 H29 121.9 . . ?
B30 B29 H29 124.1 . . ?
B21 B29 H29 119.5 . . ?
B25 B29 H29 123.8 . . ?
B26 B30 B29 106.8(6) . . ?
B26 B30 B28 107.9(6) . . ?
B29 B30 B28 59.8(5) . . ?
B26 B30 B27 62.8(5) . . ?
B29 B30 B27 107.7(6) . . ?
B28 B30 B27 58.6(5) . . ?
B26 B30 B25 57.7(5) . . ?
B29 B30 B25 60.4(4) . . ?
B28 B30 B25 107.4(5) . . ?
B27 B30 B25 108.5(5) . . ?
B26 B30 H30 123.1 . . ?
B29 B30 H30 120.9 . . ?
B28 B30 H30 121.5 . . ?
B27 B30 H30 121.5 . . ?
B25 B30 H30 122.4 . . ?
C7 B31 C8 58.4(4) . . ?
C7 B31 B39 57.4(4) . . ?
C8 B31 B39 103.3(5) . . ?
C7 B31 B35 101.5(5) . . ?
C8 B31 B35 101.6(5) . . ?
B39 B31 B35 57.8(4) . . ?
C7 B31 B32 104.3(5) . . ?
C8 B31 B32 58.4(4) . . ?
B39 B31 B32 104.4(5) . . ?
B35 B31 B32 57.5(4) . . ?
C7 B31 H31 126.5 . . ?
C8 B31 H31 125.1 . . ?
B39 B31 H31 124.8 . . ?
B35 B31 H31 124.5 . . ?
B32 B31 H31 121.9 . . ?
C8 B32 B35 104.4(5) . . ?
C8 B32 B36 105.5(5) . . ?
B35 B32 B36 60.3(5) . . ?
C8 B32 B33 58.4(4) . . ?
B35 B32 B33 107.4(5) . . ?
B36 B32 B33 60.2(4) . . ?
C8 B32 B31 58.4(4) . . ?
B35 B32 B31 61.1(4) . . ?
B36 B32 B31 110.3(5) . . ?
B33 B32 B31 108.1(5) . . ?
C8 B32 H32 122.5 . . ?
B35 B32 H32 124.0 . . ?
B36 B32 H32 123.7 . . ?
B33 B32 H32 122.0 . . ?
B31 B32 H32 118.7 . . ?
C8 B33 B34 59.2(4) . . ?
C8 B33 B32 59.9(4) . . ?
B34 B33 B32 108.8(5) . . ?
C8 B33 B36 106.2(5) . . ?
B34 B33 B36 108.5(6) . . ?
B32 B33 B36 59.6(4) . . ?
C8 B33 B37 106.2(5) . . ?
B34 B33 B37 60.1(4) . . ?
B32 B33 B37 108.5(5) . . ?
B36 B33 B37 60.5(5) . . ?
C8 B33 H33 122.6 . . ?
B34 B33 H33 121.1 . . ?
B32 B33 H33 120.8 . . ?
B36 B33 H33 122.6 . . ?
B37 B33 H33 122.6 . . ?
C8 B34 C7 57.8(4) . . ?
C8 B34 B33 58.8(4) . . ?
C7 B34 B33 104.9(5) . . ?
C8 B34 B38 105.9(5) . . ?
C7 B34 B38 59.1(4) . . ?
B33 B34 B38 108.0(5) . . ?
C8 B34 B37 106.6(5) . . ?
C7 B34 B37 105.5(5) . . ?
B33 B34 B37 61.1(4) . . ?
B38 B34 B37 59.5(4) . . ?
C8 B34 H34 122.5 . . ?
C7 B34 H34 124.3 . . ?
B33 B34 H34 121.3 . . ?
B38 B34 H34 123.2 . . ?
B37 B34 H34 122.6 . . ?
B32 B35 B40 110.0(5) . . ?
B32 B35 B39 110.0(5) . . ?
B40 B35 B39 61.1(5) . . ?
B32 B35 B36 60.1(5) . . ?
B40 B35 B36 61.3(5) . . ?
B39 B35 B36 110.2(5) . . ?
B32 B35 B31 61.3(4) . . ?
B40 B35 B31 110.9(5) . . ?
B39 B35 B31 60.9(4) . . ?
B36 B35 B31 110.3(5) . . ?
B32 B35 H35 119.8 . . ?
B40 B35 H35 120.8 . . ?
B39 B35 H35 121.3 . . ?
B36 B35 H35 120.2 . . ?
B31 B35 H35 119.8 . . ?
B32 B36 B35 59.6(4) . . ?
B32 B36 B33 60.2(4) . . ?
B35 B36 B33 106.8(5) . . ?
B32 B36 B40 107.9(5) . . ?
B35 B36 B40 59.1(5) . . ?
B33 B36 B40 107.9(5) . . ?
B32 B36 B37 109.1(5) . . ?
B35 B36 B37 107.0(6) . . ?
B33 B36 B37 60.7(5) . . ?
B40 B36 B37 59.8(4) . . ?
B32 B36 H36 120.8 . . ?
B35 B36 H36 122.5 . . ?
B33 B36 H36 122.0 . . ?
B40 B36 H36 122.1 . . ?
B37 B36 H36 121.9 . . ?
B38 B37 B34 60.3(4) . . ?
B38 B37 B40 59.7(4) . . ?
B34 B37 B40 107.1(5) . . ?
B38 B37 B36 107.3(5) . . ?
B34 B37 B36 106.1(5) . . ?
B40 B37 B36 59.8(5) . . ?
B38 B37 B33 106.9(5) . . ?
B34 B37 B33 58.9(4) . . ?
B40 B37 B33 106.3(5) . . ?
B36 B37 B33 58.7(5) . . ?
B38 B37 H37 122.2 . . ?
B34 B37 H37 122.1 . . ?
B40 B37 H37 122.8 . . ?
B36 B37 H37 122.6 . . ?
B33 B37 H37 122.5 . . ?
C7 B38 B37 106.6(6) . . ?
C7 B38 B40 104.4(5) . . ?
B37 B38 B40 60.7(4) . . ?
C7 B38 B34 59.8(4) . . ?
B37 B38 B34 60.3(4) . . ?
B40 B38 B34 108.0(6) . . ?
C7 B38 B39 57.1(4) . . ?
B37 B38 B39 108.8(6) . . ?
B40 B38 B39 60.0(4) . . ?
B34 B38 B39 107.1(5) . . ?
C7 B38 H38 122.0 . . ?
B37 B38 H38 124.3 . . ?
B40 B38 H38 122.9 . . ?
B34 B38 H38 122.9 . . ?
B39 B38 H38 119.3 . . ?
C7 B39 B35 105.0(5) . . ?
C7 B39 B40 106.5(5) . . ?
B35 B39 B40 59.5(4) . . ?
C7 B39 B38 60.3(4) . . ?
B35 B39 B38 106.7(5) . . ?
B40 B39 B38 59.6(4) . . ?
C7 B39 B31 58.3(3) . . ?
B35 B39 B31 61.3(4) . . ?
B40 B39 B31 109.8(6) . . ?
B38 B39 B31 109.0(5) . . ?
C7 B39 H39 122.4 . . ?
B35 B39 H39 123.5 . . ?
B40 B39 H39 123.4 . . ?
B38 B39 H39 122.1 . . ?
B31 B39 H39 118.9 . . ?
B35 B40 B38 107.4(5) . . ?
B35 B40 B39 59.5(4) . . ?
B38 B40 B39 60.4(4) . . ?
B35 B40 B36 59.6(5) . . ?
B38 B40 B36 107.6(5) . . ?
B39 B40 B36 107.6(5) . . ?
B35 B40 B37 107.8(6) . . ?
B38 B40 B37 59.6(4) . . ?
B39 B40 B37 108.2(4) . . ?
B36 B40 B37 60.3(5) . . ?
B35 B40 H40 122.1 . . ?
B38 B40 H40 122.5 . . ?
B39 B40 H40 122.3 . . ?
B36 B40 H40 121.2 . . ?
B37 B40 H40 121.3 . . ?
C2 C1 B1 61.7(4) . . ?
C2 C1 B9 113.2(4) . . ?
B1 C1 B9 64.8(4) . . ?
C2 C1 B8 110.4(5) . . ?
B1 C1 B8 116.6(5) . . ?
B9 C1 B8 63.7(5) . . ?
C2 C1 B4 61.2(4) . . ?
B1 C1 B4 115.1(5) . . ?
B9 C1 B4 115.1(5) . . ?
B8 C1 B4 61.2(4) . . ?
C2 C1 S1 117.4(3) . . ?
B1 C1 S1 119.8(4) . . ?
B9 C1 S1 122.5(4) . . ?
B8 C1 S1 117.9(4) . . ?
B4 C1 S1 112.1(4) . . ?
C1 C2 B3 110.0(4) . . ?
C1 C2 B2 108.7(5) . . ?
B3 C2 B2 62.0(5) . . ?
C1 C2 B1 60.4(4) . . ?
B3 C2 B1 114.3(5) . . ?
B2 C2 B1 62.5(4) . . ?
C1 C2 B4 62.1(4) . . ?
B3 C2 B4 61.8(4) . . ?
B2 C2 B4 112.9(5) . . ?
B1 C2 B4 114.7(5) . . ?
C1 C2 S2 118.8(4) . . ?
B3 C2 S2 121.8(4) . . ?
B2 C2 S2 122.6(4) . . ?
B1 C2 S2 116.2(5) . . ?
B4 C2 S2 116.7(4) . . ?
C4 C3 B18 111.9(4) . . ?
C4 C3 B14 62.5(4) . . ?
B18 C3 B14 60.9(4) . . ?
C4 C3 B19 111.3(4) . . ?
B18 C3 B19 62.2(4) . . ?
B14 C3 B19 111.9(5) . . ?
C4 C3 B11 61.6(4) . . ?
B18 C3 B11 113.6(5) . . ?
B14 C3 B11 113.6(5) . . ?
B19 C3 B11 62.1(4) . . ?
C4 C3 S3 115.6(4) . . ?
B18 C3 S3 121.5(4) . . ?
B14 C3 S3 116.4(4) . . ?
B19 C3 S3 123.6(4) . . ?
B11 C3 S3 118.0(4) . . ?
C3 C4 B13 110.4(5) . . ?
C3 C4 B11 62.2(4) . . ?
B13 C4 B11 113.2(5) . . ?
C3 C4 B12 110.8(5) . . ?
B13 C4 B12 60.1(4) . . ?
B11 C4 B12 63.0(4) . . ?
C3 C4 B14 60.8(4) . . ?
B13 C4 B14 60.9(4) . . ?
B11 C4 B14 112.7(5) . . ?
B12 C4 B14 109.4(5) . . ?
C3 C4 S4 114.9(4) . . ?
B13 C4 S4 118.5(4) . . ?
B11 C4 S4 123.7(4) . . ?
B12 C4 S4 129.6(4) . . ?
B14 C4 S4 110.6(4) . . ?
C6 C5 B28 110.4(5) . . ?
C6 C5 B24 61.7(4) . . ?
B28 C5 B24 62.1(5) . . ?
C6 C5 B29 110.5(5) . . ?
B28 C5 B29 63.1(5) . . ?
B24 C5 B29 114.7(5) . . ?
C6 C5 B21 61.5(4) . . ?
B28 C5 B21 115.3(5) . . ?
B24 C5 B21 115.6(5) . . ?
B29 C5 B21 62.8(4) . . ?
C6 C5 S5 117.2(4) . . ?
B28 C5 S5 125.6(4) . . ?
B24 C5 S5 121.5(4) . . ?
B29 C5 S5 118.1(5) . . ?
B21 C5 S5 109.6(4) . . ?
C5 C6 B22 110.9(5) . . ?
C5 C6 B23 112.2(5) . . ?
B22 C6 B23 62.4(4) . . ?
C5 C6 B24 59.9(4) . . ?
B22 C6 B24 115.1(5) . . ?
B23 C6 B24 64.9(4) . . ?
C5 C6 B21 60.5(4) . . ?
B22 C6 B21 63.9(4) . . ?
B23 C6 B21 116.2(5) . . ?
B24 C6 B21 113.2(5) . . ?
C5 C6 S6 116.4(4) . . ?
B22 C6 S6 117.3(4) . . ?
B23 C6 S6 125.6(5) . . ?
B24 C6 S6 123.3(4) . . ?
B21 C6 S6 108.1(4) . . ?
C8 C7 B39 111.1(5) . . ?
C8 C7 B31 61.6(4) . . ?
B39 C7 B31 64.3(4) . . ?
C8 C7 B38 109.1(5) . . ?
B39 C7 B38 62.5(4) . . ?
B31 C7 B38 115.7(5) . . ?
C8 C7 B34 59.8(4) . . ?
B39 C7 B34 112.6(4) . . ?
B31 C7 B34 113.4(5) . . ?
B38 C7 B34 61.1(4) . . ?
C8 C7 S7 119.0(4) . . ?
B39 C7 S7 123.5(4) . . ?
B31 C7 S7 120.1(4) . . ?
B38 C7 S7 118.2(4) . . ?
B34 C7 S7 114.0(4) . . ?
C7 C8 B33 111.1(5) . . ?
C7 C8 B34 62.5(4) . . ?
B33 C8 B34 62.0(4) . . ?
C7 C8 B32 109.4(5) . . ?
B33 C8 B32 61.7(4) . . ?
B34 C8 B32 112.6(5) . . ?
C7 C8 B31 60.0(4) . . ?
B33 C8 B31 114.9(5) . . ?
B34 C8 B31 114.4(5) . . ?
B32 C8 B31 63.3(4) . . ?
C7 C8 S8 120.0(5) . . ?
B33 C8 S8 118.6(4) . . ?
B34 C8 S8 115.4(4) . . ?
B32 C8 S8 122.3(5) . . ?
B31 C8 S8 118.8(4) . . ?
C10 C9 S1 121.8(6) . . ?
C10 C9 H9A 119.1 . . ?
S1 C9 H9A 119.1 . . ?
C9 C10 C11 123.2(6) . . ?
C9 C10 S9 121.2(5) . . ?
C11 C10 S9 115.5(5) . . ?
C15 C11 C12 106.7(7) . . ?
C15 C11 C10 128.6(7) . . ?
C12 C11 C10 124.6(7) . . ?
C15 C11 Fe1 68.3(4) . . ?
C12 C11 Fe1 69.5(4) . . ?
C10 C11 Fe1 125.6(4) . . ?
C13 C12 C11 108.1(7) . . ?
C13 C12 Fe1 70.2(5) . . ?
C11 C12 Fe1 69.3(4) . . ?
C13 C12 H12A 125.9 . . ?
C11 C12 H12A 125.9 . . ?
Fe1 C12 H12A 125.9 . . ?
C12 C13 C14 109.7(7) . . ?
C12 C13 Fe1 71.3(5) . . ?
C14 C13 Fe1 69.9(4) . . ?
C12 C13 H13A 125.2 . . ?
C14 C13 H13A 125.2 . . ?
Fe1 C13 H13A 125.2 . . ?
C15 C14 C13 105.7(7) . . ?
C15 C14 Fe1 68.3(5) . . ?
C13 C14 Fe1 68.5(4) . . ?
C15 C14 H14A 127.1 . . ?
C13 C14 H14A 127.1 . . ?
Fe1 C14 H14A 127.1 . . ?
C14 C15 C11 109.7(8) . . ?
C14 C15 Fe1 71.8(5) . . ?
C11 C15 Fe1 71.2(4) . . ?
C14 C15 H15A 125.1 . . ?
C11 C15 H15A 125.1 . . ?
Fe1 C15 H15A 125.1 . . ?
C17 C16 C20 108.6(7) . . ?
C17 C16 Fe1 70.0(4) . . ?
C20 C16 Fe1 70.0(5) . . ?
C17 C16 H16A 125.7 . . ?
C20 C16 H16A 125.7 . . ?
Fe1 C16 H16A 125.7 . . ?
C16 C17 C18 108.4(7) . . ?
C16 C17 Fe1 70.3(4) . . ?
C18 C17 Fe1 70.5(4) . . ?
C16 C17 H17A 125.8 . . ?
C18 C17 H17A 125.8 . . ?
Fe1 C17 H17A 125.8 . . ?
C17 C18 C19 109.7(7) . . ?
C17 C18 Fe1 69.7(4) . . ?
C19 C18 Fe1 70.2(5) . . ?
C17 C18 H18A 125.2 . . ?
C19 C18 H18A 125.2 . . ?
Fe1 C18 H18A 125.2 . . ?
C18 C19 C20 104.5(7) . . ?
C18 C19 Fe1 68.9(4) . . ?
C20 C19 Fe1 68.8(5) . . ?
C18 C19 H19A 127.7 . . ?
C20 C19 H19A 127.7 . . ?
Fe1 C19 H19A 127.7 . . ?
C16 C20 C19 108.8(8) . . ?
C16 C20 Fe1 69.8(5) . . ?
C19 C20 Fe1 70.3(5) . . ?
C16 C20 H20A 125.6 . . ?
C19 C20 H20A 125.6 . . ?
Fe1 C20 H20A 125.6 . . ?
C26 C21 C22 119.8(6) . . ?
C26 C21 C27 121.9(6) . . ?
C22 C21 C27 118.3(6) . . ?
C26 C21 Ru2 70.7(4) . . ?
C22 C21 Ru2 69.8(4) . . ?
C27 C21 Ru2 130.5(5) . . ?
C21 C22 C23 119.9(6) . . ?
C21 C22 Ru2 73.3(4) . . ?
C23 C22 Ru2 71.7(4) . . ?
C21 C22 H22A 119.8 . . ?
C23 C22 H22A 119.8 . . ?
Ru2 C22 H22A 119.8 . . ?
C24 C23 C22 119.9(6) . . ?
C24 C23 Ru2 76.4(4) . . ?
C22 C23 Ru2 70.0(4) . . ?
C24 C23 H23A 119.9 . . ?
C22 C23 H23A 119.9 . . ?
Ru2 C23 H23A 119.9 . . ?
C23 C24 C25 117.8(6) . . ?
C23 C24 C28 122.5(6) . . ?
C25 C24 C28 119.6(7) . . ?
C23 C24 Ru2 68.1(4) . . ?
C25 C24 Ru2 70.1(4) . . ?
C28 C24 Ru2 136.8(5) . . ?
C26 C25 C24 121.7(7) . . ?
C26 C25 Ru2 69.0(4) . . ?
C24 C25 Ru2 74.1(4) . . ?
C26 C25 H25A 118.5 . . ?
C24 C25 H25A 118.5 . . ?
Ru2 C25 H25A 118.5 . . ?
C21 C26 C25 120.2(6) . . ?
C21 C26 Ru2 73.8(4) . . ?
C25 C26 Ru2 74.3(4) . . ?
C21 C26 H26A 119.8 . . ?
C25 C26 H26A 119.8 . . ?
Ru2 C26 H26A 119.8 . . ?
C21 C27 H27A 109.5 . . ?
C21 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C21 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C24 107.7(6) . . ?
C29 C28 C30 111.6(6) . . ?
C24 C28 C30 114.6(7) . . ?
C29 C28 H28A 107.5 . . ?
C24 C28 H28A 107.5 . . ?
C30 C28 H28A 107.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 116.0(7) . . ?
C36 C31 C37 122.0(7) . . ?
C32 C31 C37 122.0(7) . . ?
C36 C31 Ru4 71.6(4) . . ?
C32 C31 Ru4 68.3(4) . . ?
C37 C31 Ru4 131.7(5) . . ?
C33 C32 C31 120.4(7) . . ?
C33 C32 Ru4 72.0(4) . . ?
C31 C32 Ru4 74.1(4) . . ?
C33 C32 H32A 119.6 . . ?
C31 C32 H32A 119.6 . . ?
Ru4 C32 H32A 119.6 . . ?
C34 C33 C32 122.6(7) . . ?
C34 C33 Ru4 74.7(5) . . ?
C32 C33 Ru4 70.7(4) . . ?
C34 C33 H33A 118.3 . . ?
C32 C33 H33A 118.3 . . ?
Ru4 C33 H33A 118.3 . . ?
C33 C34 C35 116.7(7) . . ?
C33 C34 C38 129.3(7) . . ?
C35 C34 C38 114.0(7) . . ?
C33 C34 Ru4 70.8(4) . . ?
C35 C34 Ru4 69.0(4) . . ?
C38 C34 Ru4 132.1(5) . . ?
C34 C35 C36 123.0(7) . . ?
C34 C35 Ru4 74.7(4) . . ?
C36 C35 Ru4 74.1(4) . . ?
C34 C35 H35A 118.3 . . ?
C36 C35 H35A 118.3 . . ?
Ru4 C35 H35A 118.3 . . ?
C31 C36 C35 121.1(7) . . ?
C31 C36 Ru4 73.5(4) . . ?
C35 C36 Ru4 69.3(4) . . ?
C31 C36 H36A 118.7 . . ?
C35 C36 H36A 118.7 . . ?
Ru4 C36 H36A 118.7 . . ?
C31 C37 H37A 109.5 . . ?
C31 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C31 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 C39 107.6(6) . . ?
C34 C38 C40 113.0(7) . . ?
C39 C38 C40 103.0(7) . . ?
C34 C38 H38A 111.0 . . ?
C39 C38 H38A 111.0 . . ?
C40 C38 H38A 111.0 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C15 Fe1 C13 68.1(4) . . ?
C15 Fe1 C11 40.5(3) . . ?
C13 Fe1 C11 67.1(3) . . ?
C15 Fe1 C17 149.8(3) . . ?
C13 Fe1 C17 127.8(3) . . ?
C11 Fe1 C17 116.1(3) . . ?
C15 Fe1 C12 68.4(3) . . ?
C13 Fe1 C12 38.5(3) . . ?
C11 Fe1 C12 41.2(3) . . ?
C17 Fe1 C12 107.0(3) . . ?
C15 Fe1 C16 118.9(3) . . ?
C13 Fe1 C16 165.3(3) . . ?
C11 Fe1 C16 108.9(3) . . ?
C17 Fe1 C16 39.8(3) . . ?
C12 Fe1 C16 129.3(3) . . ?
C15 Fe1 C14 39.9(3) . . ?
C13 Fe1 C14 41.6(4) . . ?
C11 Fe1 C14 67.7(3) . . ?
C17 Fe1 C14 168.0(3) . . ?
C12 Fe1 C14 67.8(3) . . ?
C16 Fe1 C14 151.7(4) . . ?
C15 Fe1 C20 110.9(4) . . ?
C13 Fe1 C20 152.7(3) . . ?
C11 Fe1 C20 131.0(3) . . ?
C17 Fe1 C20 67.5(3) . . ?
C12 Fe1 C20 168.6(3) . . ?
C16 Fe1 C20 40.2(3) . . ?
C14 Fe1 C20 119.5(4) . . ?
C15 Fe1 C18 170.0(3) . . ?
C13 Fe1 C18 108.5(3) . . ?
C11 Fe1 C18 148.0(3) . . ?
C17 Fe1 C18 39.8(3) . . ?
C12 Fe1 C18 115.2(3) . . ?
C16 Fe1 C18 66.8(3) . . ?
C14 Fe1 C18 131.4(3) . . ?
C20 Fe1 C18 67.5(3) . . ?
C15 Fe1 C19 131.4(4) . . ?
C13 Fe1 C19 117.8(3) . . ?
C11 Fe1 C19 170.0(3) . . ?
C17 Fe1 C19 68.6(3) . . ?
C12 Fe1 C19 147.9(3) . . ?
C16 Fe1 C19 68.5(3) . . ?
C14 Fe1 C19 109.6(3) . . ?
C20 Fe1 C19 41.0(3) . . ?
C18 Fe1 C19 40.9(3) . . ?
H1D O1 H1A 109.5 . . ?
H2A O2 H2B 109.5 . . ?
H3C O3 H3D 107.9 . . ?
O5 O4 H4A 113.2 . . ?
O5 O4 H4B 110.4 . . ?
H4A O4 H4B 109.9 . . ?
O4 O5 H5A 110.5 . . ?
O4 O5 H5B 110.3 . . ?
H5A O5 H5B 109.5 . . ?
H6D O6 H6C 109.5 . . ?
H7A O7 H7C 109.5 . . ?
H8D O8 H8A 109.5 . . ?
H9C O9 H9D 109.5 . . ?
S12 Ru1 S9 97.52(6) . . ?
S12 Ru1 S1 89.99(7) . . ?
S9 Ru1 S1 85.55(6) . . ?
S12 Ru1 S2 167.62(6) . . ?
S9 Ru1 S2 94.82(6) . . ?
S1 Ru1 S2 89.99(6) . . ?
S12 Ru1 S10 84.90(6) . . ?
S9 Ru1 S10 170.58(6) . . ?
S1 Ru1 S10 103.59(6) . . ?
S2 Ru1 S10 83.07(6) . . ?
S12 Ru1 S3 102.98(6) . . ?
S9 Ru1 S3 91.30(6) . . ?
S1 Ru1 S3 166.96(6) . . ?
S2 Ru1 S3 77.65(6) . . ?
S10 Ru1 S3 79.29(6) . . ?
C22 Ru2 C26 65.9(3) . . ?
C22 Ru2 C23 38.3(2) . . ?
C26 Ru2 C23 78.7(2) . . ?
C22 Ru2 C21 36.9(2) . . ?
C26 Ru2 C21 35.6(3) . . ?
C23 Ru2 C21 67.2(2) . . ?
C22 Ru2 C25 76.7(3) . . ?
C26 Ru2 C25 36.7(3) . . ?
C23 Ru2 C25 64.6(2) . . ?
C21 Ru2 C25 64.3(3) . . ?
C22 Ru2 C24 65.7(2) . . ?
C26 Ru2 C24 66.0(2) . . ?
C23 Ru2 C24 35.5(2) . . ?
C21 Ru2 C24 76.9(2) . . ?
C25 Ru2 C24 35.8(2) . . ?
C22 Ru2 S10 86.97(19) . . ?
C26 Ru2 S10 113.3(2) . . ?
C23 Ru2 S10 115.56(19) . . ?
C21 Ru2 S10 87.42(19) . . ?
C25 Ru2 S10 149.80(18) . . ?
C24 Ru2 S10 150.79(18) . . ?
C22 Ru2 S3 152.30(17) . . ?
C26 Ru2 S3 95.71(19) . . ?
C23 Ru2 S3 162.79(19) . . ?
C21 Ru2 S3 116.98(18) . . ?
C25 Ru2 S3 101.24(18) . . ?
C24 Ru2 S3 127.44(18) . . ?
S10 Ru2 S3 81.63(6) . . ?
C22 Ru2 S4 123.16(17) . . ?
C26 Ru2 S4 150.2(2) . . ?
C23 Ru2 S4 93.44(16) . . ?
C21 Ru2 S4 159.73(18) . . ?
C25 Ru2 S4 114.06(18) . . ?
C24 Ru2 S4 90.91(17) . . ?
S10 Ru2 S4 96.14(6) . . ?
S3 Ru2 S4 83.30(6) . . ?
S12 Ru3 S5 89.62(6) . . ?
S12 Ru3 S6 96.67(7) . . ?
S5 Ru3 S6 92.31(6) . . ?
S12 Ru3 S7 86.82(6) . . ?
S5 Ru3 S7 170.13(7) . . ?
S6 Ru3 S7 78.98(6) . . ?
S12 Ru3 S8 176.84(7) . . ?
S5 Ru3 S8 91.53(6) . . ?
S6 Ru3 S8 86.23(6) . . ?
S7 Ru3 S8 92.52(6) . . ?
S12 Ru3 S4 91.10(7) . . ?
S5 Ru3 S4 87.10(6) . . ?
S6 Ru3 S4 172.20(6) . . ?
S7 Ru3 S4 102.17(6) . . ?
S8 Ru3 S4 86.02(6) . . ?
C35 Ru4 C32 76.4(3) . . ?
C35 Ru4 C33 63.5(3) . . ?
C32 Ru4 C33 37.3(3) . . ?
C35 Ru4 C36 36.6(2) . . ?
C32 Ru4 C36 64.5(3) . . ?
C33 Ru4 C36 76.0(3) . . ?
C35 Ru4 C34 36.4(3) . . ?
C32 Ru4 C34 65.2(3) . . ?
C33 Ru4 C34 34.6(3) . . ?
C36 Ru4 C34 65.7(3) . . ?
C35 Ru4 C31 65.0(2) . . ?
C32 Ru4 C31 37.6(3) . . ?
C33 Ru4 C31 66.9(3) . . ?
C36 Ru4 C31 34.9(2) . . ?
C34 Ru4 C31 78.1(3) . . ?
C35 Ru4 S11 122.96(18) . . ?
C32 Ru4 S11 109.85(18) . . ?
C33 Ru4 S11 87.59(18) . . ?
C36 Ru4 S11 158.44(19) . . ?
C34 Ru4 S11 92.84(19) . . ?
C31 Ru4 S11 146.99(19) . . ?
C35 Ru4 S6 140.14(19) . . ?
C32 Ru4 S6 102.7(2) . . ?
C33 Ru4 S6 136.0(2) . . ?
C36 Ru4 S6 106.25(19) . . ?
C34 Ru4 S6 167.3(2) . . ?
C31 Ru4 S6 89.80(18) . . ?
S11 Ru4 S6 95.27(6) . . ?
C35 Ru4 S7 96.07(19) . . ?
C32 Ru4 S7 166.15(18) . . ?
C33 Ru4 S7 148.2(2) . . ?
C36 Ru4 S7 102.5(2) . . ?
C34 Ru4 S7 115.3(2) . . ?
C31 Ru4 S7 128.67(19) . . ?
S11 Ru4 S7 84.00(6) . . ?
S6 Ru4 S7 75.45(6) . . ?
C9 S1 C1 103.7(3) . . ?
C9 S1 Ru1 105.1(3) . . ?
C1 S1 Ru1 107.66(16) . . ?
C2 S2 Ru1 105.66(18) . . ?
C3 S3 Ru2 105.35(19) . . ?
C3 S3 Ru1 114.58(18) . . ?
Ru2 S3 Ru1 97.62(7) . . ?
C4 S4 Ru3 116.70(18) . . ?
C4 S4 Ru2 105.96(19) . . ?
Ru3 S4 Ru2 110.06(7) . . ?
C5 S5 S10 107.80(17) . . ?
C5 S5 Ru3 105.61(18) . . ?
S10 S5 Ru3 106.92(8) . . ?
C6 S6 Ru3 105.64(19) . . ?
C6 S6 Ru4 124.02(19) . . ?
Ru3 S6 Ru4 95.63(7) . . ?
C7 S7 Ru3 104.53(18) . . ?
C7 S7 Ru4 118.84(17) . . ?
Ru3 S7 Ru4 92.21(6) . . ?
C7 S7 H3D 135.9 . . ?
Ru3 S7 H3D 113.5 . . ?
Ru4 S7 H3D 82.0 . . ?
C8 S8 Ru3 103.6(2) . . ?
C10 S9 Ru1 104.3(2) . . ?
S5 S10 Ru2 91.55(8) . . ?
S5 S10 Ru1 115.40(8) . . ?
Ru2 S10 Ru1 98.63(7) . . ?
S12 S11 Ru4 107.47(9) . . ?
S12 S11 H3C 92.5 . . ?
Ru4 S11 H3C 87.2 . . ?
S11 S12 Ru1 118.78(9) . . ?
S11 S12 Ru3 111.37(9) . . ?
Ru1 S12 Ru3 129.00(8) . . ?
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
B1 C1 1.701(10) . ?
B1 C2 1.724(11) . ?
B1 B5 1.779(12) . ?
B1 B2 1.779(11) . ?
B1 B9 1.825(10) . ?
B1 H1 0.9600 . ?
B2 C2 1.706(9) . ?
B2 B5 1.746(13) . ?
B2 B3 1.746(13) . ?
B2 B6 1.759(11) . ?
B2 H2 0.9599 . ?
B3 C2 1.685(10) . ?
B3 B4 1.759(10) . ?
B3 B6 1.773(11) . ?
B3 B7 1.793(10) . ?
B3 H3 0.9600 . ?
B4 C2 1.738(10) . ?
B4 C1 1.753(10) . ?
B4 B7 1.766(10) . ?
B4 B8 1.769(10) . ?
B4 H4 0.9600 . ?
B5 B9 1.800(11) . ?
B5 B6 1.817(15) . ?
B5 B10 1.829(14) . ?
B5 H5 0.9600 . ?
B6 B7 1.780(12) . ?
B6 B10 1.793(11) . ?
B6 H6 0.9600 . ?
B7 B8 1.717(11) . ?
B7 B10 1.763(14) . ?
B7 H7 0.9599 . ?
B8 C1 1.722(10) . ?
B8 B10 1.783(11) . ?
B8 B9 1.807(14) . ?
B8 H8 0.9603 . ?
B9 C1 1.704(8) . ?
B9 B10 1.791(12) . ?
B9 H9 0.9600 . ?
B10 H10 0.9601 . ?
B11 C4 1.740(9) . ?
B11 C3 1.750(9) . ?
B11 B19 1.796(10) . ?
B11 B15 1.802(10) . ?
B11 B12 1.820(10) . ?
B11 H11 0.9600 . ?
B12 C4 1.741(9) . ?
B12 B13 1.743(10) . ?
B12 B16 1.755(11) . ?
B12 B15 1.760(11) . ?
B12 H12 0.9602 . ?
B13 C4 1.739(8) . ?
B13 B14 1.764(10) . ?
B13 B16 1.778(11) . ?
B13 B17 1.789(10) . ?
B13 H13 0.9599 . ?
B14 B17 1.706(11) . ?
B14 C3 1.716(9) . ?
B14 B18 1.732(11) . ?
B14 C4 1.744(10) . ?
B14 H14 0.9599 . ?
B15 B16 1.749(11) . ?
B15 B20 1.791(11) . ?
B15 B19 1.811(10) . ?
B15 H15 0.9600 . ?
B16 B20 1.758(11) . ?
B16 B17 1.765(11) . ?
B16 H16 0.9600 . ?
B17 B20 1.771(12) . ?
B17 B18 1.777(10) . ?
B17 H17 0.9599 . ?
B18 C3 1.701(9) . ?
B18 B19 1.773(10) . ?
B18 B20 1.793(11) . ?
B18 H18 0.9600 . ?
B19 C3 1.733(9) . ?
B19 B20 1.816(10) . ?
B19 H19 0.9599 . ?
B20 H20 0.9599 . ?
B21 C5 1.715(9) . ?
B21 C6 1.730(9) . ?
B21 B29 1.777(11) . ?
B21 B25 1.783(10) . ?
B21 B22 1.811(11) . ?
B21 H21 0.9601 . ?
B22 C6 1.692(9) . ?
B22 B25 1.737(12) . ?
B22 B26 1.743(12) . ?
B22 B23 1.755(11) . ?
B22 H22 0.9601 . ?
B23 C6 1.696(9) . ?
B23 B26 1.801(12) . ?
B23 B27 1.836(12) . ?
B23 B24 1.838(11) . ?
B23 H23 0.9600 . ?
B24 C5 1.696(10) . ?
B24 C6 1.727(9) . ?
B24 B28 1.738(12) . ?
B24 B27 1.751(11) . ?
B24 H24 0.9601 . ?
B25 B26 1.691(12) . ?
B25 B29 1.793(11) . ?
B25 B30 1.794(11) . ?
B25 H25 0.9599 . ?
B26 B30 1.709(12) . ?
B26 B27 1.827(12) . ?
B26 H26 0.9600 . ?
B27 B28 1.744(12) . ?
B27 B30 1.793(13) . ?
B27 H27 0.9601 . ?
B28 C5 1.675(9) . ?
B28 B29 1.764(12) . ?
B28 B30 1.771(11) . ?
B28 H28 0.9599 . ?
B29 C5 1.696(9) . ?
B29 B30 1.769(12) . ?
B29 H29 0.9600 . ?
B30 H30 0.9600 . ?
B31 C7 1.714(8) . ?
B31 C8 1.740(9) . ?
B31 B39 1.816(11) . ?
B31 B35 1.822(10) . ?
B31 B32 1.825(10) . ?
B31 H31 0.9600 . ?
B32 C8 1.740(9) . ?
B32 B35 1.755(11) . ?
B32 B36 1.762(11) . ?
B32 B33 1.772(10) . ?
B32 H32 0.9600 . ?
B33 C8 1.713(9) . ?
B33 B34 1.770(11) . ?
B33 B36 1.773(11) . ?
B33 B37 1.809(12) . ?
B33 H33 0.9601 . ?
B34 C8 1.722(10) . ?
B34 C7 1.767(9) . ?
B34 B38 1.791(11) . ?
B34 B37 1.791(9) . ?
B34 H34 0.9598 . ?
B35 B40 1.758(11) . ?
B35 B39 1.758(11) . ?
B35 B36 1.767(11) . ?
B35 H35 0.9598 . ?
B36 B40 1.797(14) . ?
B36 B37 1.806(11) . ?
B36 H36 0.9601 . ?
B37 B38 1.777(11) . ?
B37 B40 1.797(11) . ?
B37 H37 0.9601 . ?
B38 C7 1.755(9) . ?
B38 B40 1.778(10) . ?
B38 B39 1.792(10) . ?
B38 H38 0.9600 . ?
B39 C7 1.697(8) . ?
B39 B40 1.786(10) . ?
B39 H39 0.9601 . ?
B40 H40 0.9601 . ?
C1 C2 1.658(7) . ?
C1 S1 1.814(5) . ?
C2 S2 1.785(5) . ?
C3 C4 1.646(8) . ?
C3 S3 1.810(5) . ?
C4 S4 1.826(6) . ?
C5 C6 1.670(9) . ?
C5 S5 1.854(6) . ?
C6 S6 1.832(6) . ?
C7 C8 1.686(9) . ?
C7 S7 1.803(6) . ?
C8 S8 1.796(6) . ?
C9 C10 1.323(10) . ?
C9 S1 1.738(7) . ?
C9 H9A 0.9300 . ?
C10 C11 1.485(10) . ?
C10 S9 1.779(6) . ?
C11 C15 1.389(11) . ?
C11 C12 1.425(10) . ?
C11 Fe1 2.025(6) . ?
C12 C13 1.332(10) . ?
C12 Fe1 2.027(7) . ?
C12 H12A 0.9800 . ?
C13 C14 1.437(12) . ?
C13 Fe1 2.014(7) . ?
C13 H13A 0.9800 . ?
C14 C15 1.374(11) . ?
C14 Fe1 2.032(8) . ?
C14 H14A 0.9800 . ?
C15 Fe1 1.988(8) . ?
C15 H15A 0.9800 . ?
C16 C17 1.379(10) . ?
C16 C20 1.396(12) . ?
C16 Fe1 2.030(8) . ?
C16 H16A 0.9800 . ?
C17 C18 1.381(12) . ?
C17 Fe1 2.026(7) . ?
C17 H17A 0.9800 . ?
C18 C19 1.429(12) . ?
C18 Fe1 2.036(7) . ?
C18 H18A 0.9800 . ?
C19 C20 1.430(11) . ?
C19 Fe1 2.052(9) . ?
C19 H19A 0.9800 . ?
C20 Fe1 2.033(10) . ?
C20 H20A 0.9800 . ?
C21 C26 1.358(10) . ?
C21 C22 1.405(9) . ?
C21 C27 1.532(9) . ?
C21 Ru2 2.241(7) . ?
C22 C23 1.446(9) . ?
C22 Ru2 2.195(6) . ?
C22 H22A 0.9800 . ?
C23 C24 1.388(10) . ?
C23 Ru2 2.217(7) . ?
C23 H23A 0.9800 . ?
C24 C25 1.415(9) . ?
C24 C28 1.528(10) . ?
C24 Ru2 2.324(7) . ?
C25 C26 1.411(10) . ?
C25 Ru2 2.272(7) . ?
C25 H25A 0.9800 . ?
C26 Ru2 2.202(6) . ?
C26 H26A 0.9800 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.526(11) . ?
C28 C30 1.542(11) . ?
C28 H28A 0.9800 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C36 1.352(10) . ?
C31 C32 1.437(10) . ?
C31 C37 1.515(10) . ?
C31 Ru4 2.266(7) . ?
C32 C33 1.404(10) . ?
C32 Ru4 2.189(7) . ?
C32 H32A 0.9800 . ?
C33 C34 1.325(11) . ?
C33 Ru4 2.205(7) . ?
C33 H33A 0.9800 . ?
C34 C35 1.385(10) . ?
C34 C38 1.520(10) . ?
C34 Ru4 2.253(7) . ?
C35 C36 1.390(10) . ?
C35 Ru4 2.181(6) . ?
C35 H35A 0.9800 . ?
C36 Ru4 2.243(6) . ?
C36 H36A 0.9800 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.559(11) . ?
C38 C40 1.567(12) . ?
C38 H38A 0.9800 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
O1 H1D 0.8500 . ?
O1 H1A 0.8500 . ?
O2 H2A 0.8499 . ?
O2 H2B 0.8498 . ?
O3 H3C 0.8500 . ?
O3 H3D 0.8499 . ?
O4 O5 1.63(2) . ?
O4 H4A 0.8500 . ?
O4 H4B 0.8501 . ?
O5 H5A 0.8500 . ?
O5 H5B 0.8500 . ?
O6 H6D 0.8500 . ?
O6 H6C 0.8500 . ?
O7 H7A 0.8499 . ?
O7 H7C 0.8500 . ?
O8 H8D 0.8501 . ?
O8 H8A 0.8498 . ?
O9 H9C 0.8501 . ?
O9 H9D 0.8501 . ?
Ru1 S12 2.2110(17) . ?
Ru1 S9 2.3240(17) . ?
Ru1 S1 2.3311(19) . ?
Ru1 S2 2.4161(15) . ?
Ru1 S10 2.4346(18) . ?
Ru1 S3 2.4486(19) . ?
Ru2 S10 2.3720(19) . ?
Ru2 S3 2.3948(19) . ?
Ru2 S4 2.4279(17) . ?
Ru3 S12 2.2137(18) . ?
Ru3 S5 2.2916(17) . ?
Ru3 S6 2.3276(18) . ?
Ru3 S7 2.3816(17) . ?
Ru3 S8 2.4073(18) . ?
Ru3 S4 2.4232(19) . ?
Ru4 S11 2.3281(16) . ?
Ru4 S6 2.4074(18) . ?
Ru4 S7 2.486(2) . ?
S5 S10 2.151(2) . ?
S7 H3D 1.6947 . ?
S11 S12 1.998(2) . ?
S11 H3C 1.5980 . ?
