#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:07:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179094 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/56/4305642.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_4305642
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         'C22 H40 B20 Ru2 S6'
_chemical_formula_sum            'C22 H40 B20 Ru2 S6'
_chemical_formula_weight         915.24
_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                117.938(4)
_cell_angle_beta                 98.632(5)
_cell_angle_gamma                90.543(6)
_cell_formula_units_Z            2
_cell_length_a                   11.722(5)
_cell_length_b                   13.909(5)
_cell_length_c                   13.911(5)
_cell_measurement_reflns_used    1441
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.19
_cell_measurement_theta_min      2.31
_cell_volume                     1972.8(13)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker Smart Apex 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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0983
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10449
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.103
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.054
_refine_diff_density_min         -1.385
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         7557
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0639
_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)+(0.0767P)²+0.12P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1447
_reflns_number_gt                5000
_reflns_number_total             7557
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800619z-file001_3.cif
_cod_data_source_block           2a
_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_cell_volume        1972.6(13)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4305642
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 0.4985(7) 0.5667(6) 0.1921(6) 0.0444(16) Uani 1 1 d . . .
H1A H 0.4658 0.5651 0.1237 0.053 Uiso 1 1 d R . .
B2 B 0.4464(7) 0.4742(6) 0.2340(7) 0.0506(19) Uani 1 1 d . . .
H2A H 0.3828 0.4196 0.1905 0.061 Uiso 1 1 d R . .
B3 B 0.4637(7) 0.5487(6) 0.3794(6) 0.0484(18) Uani 1 1 d . . .
H3A H 0.4089 0.5344 0.4169 0.058 Uiso 1 1 d R . .
B4 B 0.5208(7) 0.6807(7) 0.4227(7) 0.0495(18) Uani 1 1 d . . .
H4A H 0.4986 0.7433 0.4836 0.059 Uiso 1 1 d R . .
B5 B 0.6516(7) 0.5941(6) 0.2451(6) 0.0488(18) Uani 1 1 d . . .
H5A H 0.7077 0.6112 0.2104 0.059 Uiso 1 1 d R . .
B6 B 0.5900(7) 0.4623(7) 0.1996(7) 0.0525(19) Uani 1 1 d . . .
H6A H 0.6097 0.4012 0.1359 0.063 Uiso 1 1 d R . .
B7 B 0.5601(8) 0.4533(8) 0.3173(8) 0.065(2) Uani 1 1 d . . .
H7A H 0.5636 0.3866 0.3218 0.078 Uiso 1 1 d R . .
B8 B 0.6124(8) 0.5834(8) 0.4353(8) 0.064(2) Uani 1 1 d . . .
H8A H 0.6432 0.5867 0.5048 0.076 Uiso 1 1 d R . .
B9 B 0.6693(6) 0.6693(7) 0.3896(6) 0.0463(18) Uani 1 1 d . . .
H9A H 0.7326 0.7247 0.4308 0.056 Uiso 1 1 d R . .
B10 B 0.6888(9) 0.5293(8) 0.3254(8) 0.068(2) Uani 1 1 d . . .
H10A H 0.7639 0.5040 0.3325 0.081 Uiso 1 1 d R . .
B11 B 0.4162(7) 1.0340(7) 0.1700(7) 0.055(2) Uani 1 1 d . . .
H11A H 0.4960 1.0206 0.1817 0.066 Uiso 1 1 d R . .
B12 B 0.3298(7) 0.9660(7) 0.0390(7) 0.0520(19) Uani 1 1 d . . .
H12A H 0.3598 0.9174 -0.0258 0.062 Uiso 1 1 d R . .
B13 B 0.1785(7) 0.9433(8) 0.0550(8) 0.060(2) Uani 1 1 d . . .
H13A H 0.1220 0.8863 0.0001 0.072 Uiso 1 1 d R . .
B14 B 0.1875(8) 0.9947(7) 0.1944(7) 0.0544(19) Uani 1 1 d . . .
H14A H 0.1387 0.9619 0.2228 0.065 Uiso 1 1 d R . .
B15 B 0.3688(8) 1.1580(7) 0.2462(8) 0.057(2) Uani 1 1 d . . .
H15A H 0.4190 1.2202 0.3021 0.068 Uiso 1 1 d R . .
B16 B 0.3676(8) 1.1090(8) 0.1054(8) 0.062(2) Uani 1 1 d . . .
H16A H 0.4178 1.1423 0.0787 0.075 Uiso 1 1 d R . .
B17 B 0.2176(8) 1.0545(7) 0.0366(8) 0.059(2) Uani 1 1 d . . .
H17A H 0.1862 1.0578 -0.0295 0.071 Uiso 1 1 d R . .
B18 B 0.1396(8) 1.0722(7) 0.1346(7) 0.057(2) Uani 1 1 d . . .
H18A H 0.0599 1.0861 0.1241 0.068 Uiso 1 1 d R . .
B19 B 0.2207(6) 1.1354(7) 0.2654(7) 0.0491(18) Uani 1 1 d . . .
H19A H 0.1866 1.1859 0.3263 0.059 Uiso 1 1 d R . .
B20 B 0.2426(7) 1.1702(7) 0.1620(7) 0.0544(19) Uani 1 1 d . . .
H20A H 0.2243 1.2401 0.1691 0.065 Uiso 1 1 d R . .
C1 C 0.5501(6) 0.6823(5) 0.3068(5) 0.0449(15) Uani 1 1 d . . .
C2 C 0.4326(6) 0.6134(5) 0.3016(6) 0.0468(15) Uani 1 1 d . . .
C3 C 0.3019(6) 0.9375(6) 0.1392(6) 0.0496(16) Uani 1 1 d . . .
C4 C 0.3276(6) 1.0469(6) 0.2630(6) 0.0510(16) Uani 1 1 d . . .
C5 C 0.4693(6) 0.8012(5) 0.1165(5) 0.0469(15) Uani 1 1 d . . .
H5B H 0.4814 0.7975 0.0503 0.056 Uiso 1 1 d R . .
C6 C 0.5642(6) 0.7973(6) 0.1878(6) 0.0529(17) Uani 1 1 d . . .
C7 C 0.6813(3) 0.7873(4) 0.1666(4) 0.0569(18) Uani 1 1 d G . .
C8 C 0.7051(3) 0.7166(4) 0.0626(3) 0.0590(18) Uani 1 1 d G . .
H8B H 0.6419 0.6776 0.0055 0.071 Uiso 1 1 d R . .
C9 C 0.8189(4) 0.7080(4) 0.0448(3) 0.0575(18) Uani 1 1 d G . .
H9B H 0.8419 0.6609 -0.0223 0.069 Uiso 1 1 d R . .
C10 C 0.9091(3) 0.7701(4) 0.1310(4) 0.0583(18) Uani 1 1 d G . .
H10B H 0.9802 0.7652 0.1187 0.070 Uiso 1 1 d R . .
C11 C 0.8853(3) 0.8408(4) 0.2350(3) 0.0570(18) Uani 1 1 d G . .
H11B H 0.9492 0.8806 0.2901 0.068 Uiso 1 1 d R . .
C12 C 0.7714(4) 0.8494(4) 0.2529(3) 0.0547(17) Uani 1 1 d G . .
H12B H 0.7524 0.8948 0.3215 0.066 Uiso 1 1 d R . .
C13 C 0.1116(6) 0.7484(6) 0.5751(6) 0.0515(16) Uani 1 1 d . . .
C14 C 0.1937(6) 0.6620(6) 0.5440(6) 0.0500(16) Uani 1 1 d . . .
H14B H 0.2675 0.6693 0.5916 0.060 Uiso 1 1 d R . .
C15 C 0.1641(6) 0.5766(6) 0.4419(6) 0.0490(15) Uani 1 1 d . . .
H15B H 0.2224 0.5245 0.4160 0.059 Uiso 1 1 d R . .
C16 C 0.0702(6) 0.5685(6) 0.3602(6) 0.0532(17) Uani 1 1 d . . .
C17 C -0.0030(6) 0.6612(6) 0.3921(6) 0.0529(17) Uani 1 1 d . . .
H17B H -0.0594 0.6671 0.3360 0.064 Uiso 1 1 d R . .
C18 C 0.0221(6) 0.7454(6) 0.4986(6) 0.0532(17) Uani 1 1 d . . .
H18B H -0.0152 0.8128 0.5151 0.064 Uiso 1 1 d R . .
C19 C 0.1537(6) 0.8405(6) 0.6959(6) 0.0606(19) Uani 1 1 d . . .
H19B H 0.1074 0.8318 0.7432 0.091 Uiso 1 1 d R . .
H19C H 0.2338 0.8369 0.7206 0.091 Uiso 1 1 d R . .
H19D H 0.1438 0.9100 0.6984 0.091 Uiso 1 1 d R . .
C20 C 0.0447(6) 0.4717(6) 0.2415(6) 0.0570(18) Uani 1 1 d . . .
H20B H 0.1186 0.4494 0.2166 0.068 Uiso 1 1 d R . .
C21 C -0.0167(6) 0.3782(6) 0.2466(7) 0.062(2) Uani 1 1 d . . .
H21B H -0.0848 0.4006 0.2794 0.092 Uiso 1 1 d R . .
H21C H 0.0347 0.3531 0.2889 0.092 Uiso 1 1 d R . .
H21D H -0.0385 0.3202 0.1722 0.092 Uiso 1 1 d R . .
C22 C -0.0265(6) 0.5007(6) 0.1616(6) 0.0596(19) Uani 1 1 d . . .
H22B H -0.0999 0.5221 0.1837 0.089 Uiso 1 1 d R . .
H22C H -0.0389 0.4382 0.0894 0.089 Uiso 1 1 d R . .
H22D H 0.0141 0.5600 0.1599 0.089 Uiso 1 1 d R . .
Ru1 Ru 0.34617(4) 0.84395(4) 0.32139(4) 0.03927(15) Uani 1 1 d . . .
Ru2 Ru 0.18071(4) 0.72087(4) 0.42258(4) 0.04105(15) Uani 1 1 d . . .
S1 S 0.53399(13) 0.81748(13) 0.31797(14) 0.0445(4) Uani 1 1 d . . .
S2 S 0.29147(14) 0.66061(13) 0.27521(13) 0.0433(4) Uani 1 1 d . . .
S3 S 0.32899(13) 0.81034(13) 0.14347(12) 0.0393(3) Uani 1 1 d . . .
S4 S 0.38502(15) 1.03373(13) 0.38122(13) 0.0459(4) Uani 1 1 d . . .
S5 S 0.17001(13) 0.87742(13) 0.39426(12) 0.0411(4) Uani 1 1 d . . .
S6 S 0.31109(13) 0.88278(13) 0.50160(12) 0.0426(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'
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
C2 B1 C1 59.0(4) . . ?
C2 B1 B2 60.3(4) . . ?
C1 B1 B2 107.2(5) . . ?
C2 B1 B5 106.4(5) . . ?
C1 B1 B5 59.8(4) . . ?
B2 B1 B5 106.0(6) . . ?
C2 B1 B6 106.2(5) . . ?
C1 B1 B6 104.8(6) . . ?
B2 B1 B6 59.7(4) . . ?
B5 B1 B6 57.1(4) . . ?
C2 B1 H1A 123.5 . . ?
C1 B1 H1A 122.7 . . ?
B2 B1 H1A 122.5 . . ?
B5 B1 H1A 122.1 . . ?
B6 B1 H1A 123.2 . . ?
C2 B2 B7 105.2(5) . . ?
C2 B2 B3 58.4(4) . . ?
B7 B2 B3 59.4(5) . . ?
C2 B2 B1 56.6(4) . . ?
B7 B2 B1 109.1(6) . . ?
B3 B2 B1 105.4(5) . . ?
C2 B2 B6 105.1(5) . . ?
B7 B2 B6 60.2(5) . . ?
B3 B2 B6 106.8(6) . . ?
B1 B2 B6 62.0(4) . . ?
C2 B2 H2A 124.1 . . ?
B7 B2 H2A 121.8 . . ?
B3 B2 H2A 121.9 . . ?
B1 B2 H2A 122.5 . . ?
B6 B2 H2A 123.1 . . ?
C2 B3 B4 57.8(4) . . ?
C2 B3 B7 106.8(6) . . ?
B4 B3 B7 111.6(6) . . ?
C2 B3 B8 105.7(6) . . ?
B4 B3 B8 61.7(5) . . ?
B7 B3 B8 61.8(5) . . ?
C2 B3 B2 59.9(4) . . ?
B4 B3 B2 109.0(6) . . ?
B7 B3 B2 59.9(5) . . ?
B8 B3 B2 109.2(6) . . ?
C2 B3 H3A 123.4 . . ?
B4 B3 H3A 121.0 . . ?
B7 B3 H3A 120.4 . . ?
B8 B3 H3A 122.6 . . ?
B2 B3 H3A 119.7 . . ?
C2 B4 C1 58.3(4) . . ?
C2 B4 B3 60.3(4) . . ?
C1 B4 B3 105.8(5) . . ?
C2 B4 B8 106.3(6) . . ?
C1 B4 B8 103.5(6) . . ?
B3 B4 B8 60.0(5) . . ?
C2 B4 B9 105.4(5) . . ?
C1 B4 B9 58.3(4) . . ?
B3 B4 B9 106.2(5) . . ?
B8 B4 B9 57.7(5) . . ?
C2 B4 H4A 121.9 . . ?
C1 B4 H4A 123.1 . . ?
B3 B4 H4A 122.7 . . ?
B8 B4 H4A 124.9 . . ?
B9 B4 H4A 123.5 . . ?
C1 B5 B6 106.6(5) . . ?
C1 B5 B10 105.6(6) . . ?
B6 B5 B10 60.8(5) . . ?
C1 B5 B9 59.8(4) . . ?
B6 B5 B9 110.2(6) . . ?
B10 B5 B9 60.2(5) . . ?
C1 B5 B1 56.3(4) . . ?
B6 B5 B1 62.8(4) . . ?
B10 B5 B1 109.3(5) . . ?
B9 B5 B1 107.5(5) . . ?
C1 B5 H5A 122.7 . . ?
B6 B5 H5A 123.7 . . ?
B10 B5 H5A 121.2 . . ?
B9 B5 H5A 117.0 . . ?
B1 B5 H5A 124.1 . . ?
B5 B6 B10 59.8(5) . . ?
B5 B6 B7 107.9(6) . . ?
B10 B6 B7 60.7(5) . . ?
B5 B6 B2 107.3(6) . . ?
B10 B6 B2 107.0(6) . . ?
B7 B6 B2 58.4(5) . . ?
B5 B6 B1 60.1(4) . . ?
B10 B6 B1 106.5(6) . . ?
B7 B6 B1 104.7(6) . . ?
B2 B6 B1 58.3(4) . . ?
B5 B6 H6A 121.1 . . ?
B10 B6 H6A 121.8 . . ?
B7 B6 H6A 123.0 . . ?
B2 B6 H6A 123.2 . . ?
B1 B6 H6A 123.5 . . ?
B3 B7 B2 60.7(5) . . ?
B3 B7 B6 108.8(7) . . ?
B2 B7 B6 61.5(5) . . ?
B3 B7 B10 106.5(7) . . ?
B2 B7 B10 108.3(7) . . ?
B6 B7 B10 59.2(5) . . ?
B3 B7 B8 59.6(5) . . ?
B2 B7 B8 108.1(6) . . ?
B6 B7 B8 106.2(7) . . ?
B10 B7 B8 58.2(5) . . ?
B3 B7 H7A 122.3 . . ?
B2 B7 H7A 122.4 . . ?
B6 B7 H7A 122.2 . . ?
B10 B7 H7A 121.4 . . ?
B8 B7 H7A 121.5 . . ?
B10 B8 B3 107.7(7) . . ?
B10 B8 B9 60.1(5) . . ?
B3 B8 B9 109.2(7) . . ?
B10 B8 B4 109.6(7) . . ?
B3 B8 B4 58.3(5) . . ?
B9 B8 B4 63.0(5) . . ?
B10 B8 B7 60.7(6) . . ?
B3 B8 B7 58.5(5) . . ?
B9 B8 B7 108.9(7) . . ?
B4 B8 B7 106.3(7) . . ?
B10 B8 H8A 120.9 . . ?
B3 B8 H8A 121.0 . . ?
B9 B8 H8A 122.7 . . ?
B4 B8 H8A 123.3 . . ?
B7 B8 H8A 119.6 . . ?
C1 B9 B5 59.5(4) . . ?
C1 B9 B10 105.0(6) . . ?
B5 B9 B10 59.7(5) . . ?
C1 B9 B8 103.4(5) . . ?
B5 B9 B8 106.8(6) . . ?
B10 B9 B8 59.5(5) . . ?
C1 B9 B4 56.6(4) . . ?
B5 B9 B4 105.8(5) . . ?
B10 B9 B4 106.2(6) . . ?
B8 B9 B4 59.3(4) . . ?
C1 B9 H9A 124.0 . . ?
B5 B9 H9A 120.5 . . ?
B10 B9 H9A 122.5 . . ?
B8 B9 H9A 124.6 . . ?
B4 B9 H9A 124.4 . . ?
B8 B10 B5 107.7(7) . . ?
B8 B10 B9 60.4(5) . . ?
B5 B10 B9 60.1(5) . . ?
B8 B10 B6 109.4(7) . . ?
B5 B10 B6 59.4(5) . . ?
B9 B10 B6 109.0(7) . . ?
B8 B10 B7 61.1(5) . . ?
B5 B10 B7 107.2(7) . . ?
B9 B10 B7 109.4(6) . . ?
B6 B10 B7 60.2(5) . . ?
B8 B10 H10A 121.8 . . ?
B5 B10 H10A 122.1 . . ?
B9 B10 H10A 121.2 . . ?
B6 B10 H10A 120.4 . . ?
B7 B10 H10A 121.4 . . ?
B15 B11 B16 61.4(5) . . ?
B15 B11 C4 61.1(5) . . ?
B16 B11 C4 108.8(6) . . ?
B15 B11 C3 106.0(6) . . ?
B16 B11 C3 105.8(6) . . ?
C4 B11 C3 57.2(4) . . ?
B15 B11 B12 110.4(6) . . ?
B16 B11 B12 61.5(5) . . ?
C4 B11 B12 106.2(5) . . ?
C3 B11 B12 57.9(4) . . ?
B15 B11 H11A 121.7 . . ?
B16 B11 H11A 123.1 . . ?
C4 B11 H11A 121.1 . . ?
C3 B11 H11A 122.8 . . ?
B12 B11 H11A 121.2 . . ?
C3 B12 B11 60.9(5) . . ?
C3 B12 B16 105.7(6) . . ?
B11 B12 B16 58.5(5) . . ?
C3 B12 B17 102.0(6) . . ?
B11 B12 B17 106.5(6) . . ?
B16 B12 B17 61.5(5) . . ?
C3 B12 B13 58.7(4) . . ?
B11 B12 B13 108.8(6) . . ?
B16 B12 B13 107.8(6) . . ?
B17 B12 B13 56.8(5) . . ?
C3 B12 H12A 125.8 . . ?
B11 B12 H12A 122.6 . . ?
B16 B12 H12A 121.2 . . ?
B17 B12 H12A 122.8 . . ?
B13 B12 H12A 121.6 . . ?
B14 B13 B18 59.3(5) . . ?
B14 B13 C3 57.6(5) . . ?
B18 B13 C3 102.2(6) . . ?
B14 B13 B17 105.5(6) . . ?
B18 B13 B17 57.9(5) . . ?
C3 B13 B17 102.6(6) . . ?
B14 B13 B12 103.8(6) . . ?
B18 B13 B12 104.6(6) . . ?
C3 B13 B12 55.7(4) . . ?
B17 B13 B12 60.3(5) . . ?
B14 B13 H13A 124.5 . . ?
B18 B13 H13A 120.9 . . ?
C3 B13 H13A 130.5 . . ?
B17 B13 H13A 119.9 . . ?
B12 B13 H13A 125.1 . . ?
C3 B14 B18 106.5(6) . . ?
C3 B14 B13 62.3(5) . . ?
B18 B14 B13 60.6(5) . . ?
C3 B14 C4 58.4(5) . . ?
B18 B14 C4 107.0(6) . . ?
B13 B14 C4 111.0(6) . . ?
C3 B14 B19 108.0(6) . . ?
B18 B14 B19 60.0(5) . . ?
B13 B14 B19 111.9(6) . . ?
C4 B14 B19 60.9(4) . . ?
C3 B14 H14A 122.9 . . ?
B18 B14 H14A 124.0 . . ?
B13 B14 H14A 120.3 . . ?
C4 B14 H14A 119.9 . . ?
B19 B14 H14A 118.8 . . ?
B11 B15 C4 60.2(5) . . ?
B11 B15 B16 59.9(5) . . ?
C4 B15 B16 107.0(6) . . ?
B11 B15 B20 107.0(6) . . ?
C4 B15 B20 103.7(6) . . ?
B16 B15 B20 60.8(5) . . ?
B11 B15 B19 108.1(6) . . ?
C4 B15 B19 58.7(4) . . ?
B16 B15 B19 108.3(6) . . ?
B20 B15 B19 58.0(4) . . ?
B11 B15 H15A 123.3 . . ?
C4 B15 H15A 123.5 . . ?
B16 B15 H15A 122.4 . . ?
B20 B15 H15A 122.6 . . ?
B19 B15 H15A 120.1 . . ?
B11 B16 B15 58.8(5) . . ?
B11 B16 B12 60.0(5) . . ?
B15 B16 B12 107.2(7) . . ?
B11 B16 B20 106.5(6) . . ?
B15 B16 B20 61.2(5) . . ?
B12 B16 B20 105.3(6) . . ?
B11 B16 B17 106.8(6) . . ?
B15 B16 B17 106.0(6) . . ?
B12 B16 B17 60.4(5) . . ?
B20 B16 B17 56.1(5) . . ?
B11 B16 H16A 123.2 . . ?
B15 B16 H16A 122.0 . . ?
B12 B16 H16A 122.6 . . ?
B20 B16 H16A 122.7 . . ?
B17 B16 H16A 122.9 . . ?
B18 B17 B20 59.2(5) . . ?
B18 B17 B13 60.1(5) . . ?
B20 B17 B13 109.2(7) . . ?
B18 B17 B12 108.2(6) . . ?
B20 B17 B12 107.2(6) . . ?
B13 B17 B12 62.9(5) . . ?
B18 B17 B16 107.7(6) . . ?
B20 B17 B16 60.8(5) . . ?
B13 B17 B16 110.1(6) . . ?
B12 B17 B16 58.1(5) . . ?
B18 B17 H17A 123.0 . . ?
B20 B17 H17A 120.8 . . ?
B13 B17 H17A 120.9 . . ?
B12 B17 H17A 122.0 . . ?
B16 B17 H17A 120.3 . . ?
B20 B18 B17 61.3(5) . . ?
B20 B18 B14 110.4(6) . . ?
B17 B18 B14 109.2(6) . . ?
B20 B18 B19 62.8(5) . . ?
B17 B18 B19 112.8(7) . . ?
B14 B18 B19 61.2(5) . . ?
B20 B18 B13 112.4(7) . . ?
B17 B18 B13 61.9(5) . . ?
B14 B18 B13 60.1(5) . . ?
B19 B18 B13 112.5(6) . . ?
B20 B18 H18A 118.7 . . ?
B17 B18 H18A 118.5 . . ?
B14 B18 H18A 123.0 . . ?
B19 B18 H18A 119.3 . . ?
B13 B18 H18A 118.8 . . ?
B18 B19 B14 58.8(5) . . ?
B18 B19 C4 104.9(6) . . ?
B14 B19 C4 59.4(4) . . ?
B18 B19 B20 57.4(5) . . ?
B14 B19 B20 104.4(6) . . ?
C4 B19 B20 104.5(5) . . ?
B18 B19 B15 105.2(6) . . ?
B14 B19 B15 105.5(6) . . ?
C4 B19 B15 57.8(4) . . ?
B20 B19 B15 60.0(5) . . ?
B18 B19 H19A 119.7 . . ?
B14 B19 H19A 125.4 . . ?
C4 B19 H19A 129.2 . . ?
B20 B19 H19A 118.9 . . ?
B15 B19 H19A 123.9 . . ?
B18 B20 B17 59.5(5) . . ?
B18 B20 B19 59.8(5) . . ?
B17 B20 B19 108.8(7) . . ?
B18 B20 B16 109.7(7) . . ?
B17 B20 B16 63.0(5) . . ?
B19 B20 B16 109.2(6) . . ?
B18 B20 B15 108.7(6) . . ?
B17 B20 B15 108.9(6) . . ?
B19 B20 B15 62.0(5) . . ?
B16 B20 B15 57.9(5) . . ?
B18 B20 H20A 122.1 . . ?
B17 B20 H20A 121.5 . . ?
B19 B20 H20A 120.2 . . ?
B16 B20 H20A 120.8 . . ?
B15 B20 H20A 120.9 . . ?
C2 C1 B1 60.4(4) . . ?
C2 C1 B4 59.4(4) . . ?
B1 C1 B4 112.1(5) . . ?
C2 C1 B5 110.5(5) . . ?
B1 C1 B5 63.8(4) . . ?
B4 C1 B5 113.5(5) . . ?
C2 C1 B9 111.7(5) . . ?
B1 C1 B9 114.4(5) . . ?
B4 C1 B9 65.1(4) . . ?
B5 C1 B9 60.7(4) . . ?
C2 C1 S1 117.1(5) . . ?
B1 C1 S1 123.0(5) . . ?
B4 C1 S1 110.4(4) . . ?
B5 C1 S1 126.8(4) . . ?
B9 C1 S1 117.2(4) . . ?
C1 C2 B4 62.3(4) . . ?
C1 C2 B1 60.6(4) . . ?
B4 C2 B1 114.7(5) . . ?
C1 C2 B3 110.0(6) . . ?
B4 C2 B3 61.9(5) . . ?
B1 C2 B3 113.4(5) . . ?
C1 C2 B2 110.5(5) . . ?
B4 C2 B2 113.9(6) . . ?
B1 C2 B2 63.0(4) . . ?
B3 C2 B2 61.7(4) . . ?
C1 C2 S2 118.3(5) . . ?
B4 C2 S2 121.4(5) . . ?
B1 C2 S2 111.8(5) . . ?
B3 C2 S2 125.2(5) . . ?
B2 C2 S2 118.0(5) . . ?
C4 C3 B14 62.7(5) . . ?
C4 C3 B12 112.1(5) . . ?
B14 C3 B12 113.8(6) . . ?
C4 C3 B11 60.9(4) . . ?
B14 C3 B11 112.4(6) . . ?
B12 C3 B11 61.2(5) . . ?
C4 C3 B13 112.6(6) . . ?
B14 C3 B13 60.1(5) . . ?
B12 C3 B13 65.6(5) . . ?
B11 C3 B13 114.6(6) . . ?
C4 C3 S3 113.1(4) . . ?
B14 C3 S3 113.6(5) . . ?
B12 C3 S3 125.1(5) . . ?
B11 C3 S3 120.5(5) . . ?
B13 C3 S3 120.1(5) . . ?
C3 C4 B11 61.9(5) . . ?
C3 C4 B14 58.9(4) . . ?
B11 C4 B14 110.1(6) . . ?
C3 C4 B15 107.9(5) . . ?
B11 C4 B15 58.7(5) . . ?
B14 C4 B15 110.2(5) . . ?
C3 C4 B19 107.4(5) . . ?
B11 C4 B19 110.8(5) . . ?
B14 C4 B19 59.7(5) . . ?
B15 C4 B19 63.5(4) . . ?
C3 C4 S4 120.1(5) . . ?
B11 C4 S4 119.2(5) . . ?
B14 C4 S4 120.6(5) . . ?
B15 C4 S4 122.5(5) . . ?
B19 C4 S4 122.3(5) . . ?
C6 C5 S3 123.5(5) . . ?
C6 C5 H5B 118.5 . . ?
S3 C5 H5B 118.0 . . ?
C5 C6 C7 124.8(6) . . ?
C5 C6 S1 114.9(5) . . ?
C7 C6 S1 120.1(5) . . ?
C8 C7 C12 120.0 . . ?
C8 C7 C6 121.2(4) . . ?
C12 C7 C6 118.8(4) . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8B 117.8 . . ?
C9 C8 H8B 122.2 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9B 115.0 . . ?
C8 C9 H9B 125.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10B 120.6 . . ?
C9 C10 H10B 119.4 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11B 116.5 . . ?
C12 C11 H11B 123.5 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12B 122.4 . . ?
C7 C12 H12B 117.6 . . ?
C18 C13 C14 120.6(6) . . ?
C18 C13 C19 128.8(7) . . ?
C14 C13 C19 110.2(6) . . ?
C18 C13 Ru2 71.3(4) . . ?
C14 C13 Ru2 68.0(4) . . ?
C19 C13 Ru2 127.5(5) . . ?
C15 C14 C13 115.3(6) . . ?
C15 C14 Ru2 70.8(4) . . ?
C13 C14 Ru2 72.8(4) . . ?
C15 C14 H14B 121.8 . . ?
C13 C14 H14B 122.6 . . ?
Ru2 C14 H14B 121.2 . . ?
C14 C15 C16 125.7(7) . . ?
C14 C15 Ru2 73.1(4) . . ?
C16 C15 Ru2 72.4(4) . . ?
C14 C15 H15B 116.3 . . ?
C16 C15 H15B 116.3 . . ?
Ru2 C15 H15B 116.7 . . ?
C15 C16 C17 116.7(7) . . ?
C15 C16 C20 123.6(7) . . ?
C17 C16 C20 119.7(6) . . ?
C15 C16 Ru2 69.5(4) . . ?
C17 C16 Ru2 70.8(4) . . ?
C20 C16 Ru2 128.3(5) . . ?
C18 C17 C16 117.9(7) . . ?
C18 C17 Ru2 72.7(4) . . ?
C16 C17 Ru2 69.9(4) . . ?
C18 C17 H17B 121.1 . . ?
C16 C17 H17B 120.4 . . ?
Ru2 C17 H17B 120.6 . . ?
C13 C18 C17 123.3(7) . . ?
C13 C18 Ru2 73.3(4) . . ?
C17 C18 Ru2 71.2(4) . . ?
C13 C18 H18B 117.7 . . ?
C17 C18 H18B 117.6 . . ?
Ru2 C18 H18B 118.0 . . ?
C13 C19 H19B 108.6 . . ?
C13 C19 H19C 111.0 . . ?
H19B C19 H19C 109.5 . . ?
C13 C19 H19D 108.8 . . ?
H19B C19 H19D 109.5 . . ?
H19C C19 H19D 109.5 . . ?
C22 C20 C21 110.9(6) . . ?
C22 C20 C16 112.5(6) . . ?
C21 C20 C16 107.4(6) . . ?
C22 C20 H20B 108.4 . . ?
C21 C20 H20B 109.1 . . ?
C16 C20 H20B 108.6 . . ?
C20 C21 H21B 111.0 . . ?
C20 C21 H21C 109.9 . . ?
H21B C21 H21C 109.5 . . ?
C20 C21 H21D 107.6 . . ?
H21B C21 H21D 109.5 . . ?
H21C C21 H21D 109.5 . . ?
C20 C22 H22B 110.1 . . ?
C20 C22 H22C 109.0 . . ?
H22B C22 H22C 109.5 . . ?
C20 C22 H22D 109.4 . . ?
H22B C22 H22D 109.5 . . ?
H22C C22 H22D 109.5 . . ?
S1 Ru1 S3 87.35(6) . . ?
S1 Ru1 S2 93.79(6) . . ?
S3 Ru1 S2 94.81(6) . . ?
S1 Ru1 S4 91.41(6) . . ?
S3 Ru1 S4 89.37(6) . . ?
S2 Ru1 S4 173.47(6) . . ?
S1 Ru1 S5 157.56(6) . . ?
S3 Ru1 S5 115.01(6) . . ?
S2 Ru1 S5 83.04(6) . . ?
S4 Ru1 S5 90.65(6) . . ?
S1 Ru1 S6 107.53(6) . . ?
S3 Ru1 S6 165.10(6) . . ?
S2 Ru1 S6 83.69(6) . . ?
S4 Ru1 S6 90.98(6) . . ?
S5 Ru1 S6 50.08(6) . . ?
C15 Ru2 C14 36.1(3) . . ?
C15 Ru2 C16 38.1(3) . . ?
C14 Ru2 C16 68.4(3) . . ?
C15 Ru2 C17 68.9(3) . . ?
C14 Ru2 C17 82.0(3) . . ?
C16 Ru2 C17 39.3(3) . . ?
C15 Ru2 C18 78.2(3) . . ?
C14 Ru2 C18 68.4(3) . . ?
C16 Ru2 C18 67.2(3) . . ?
C17 Ru2 C18 36.1(2) . . ?
C15 Ru2 C13 65.8(3) . . ?
C14 Ru2 C13 39.2(3) . . ?
C16 Ru2 C13 78.8(3) . . ?
C17 Ru2 C13 65.4(3) . . ?
C18 Ru2 C13 35.4(3) . . ?
C15 Ru2 S5 171.91(19) . . ?
C14 Ru2 S5 145.63(19) . . ?
C16 Ru2 S5 134.7(2) . . ?
C17 Ru2 S5 103.0(2) . . ?
C18 Ru2 S5 95.5(2) . . ?
C13 Ru2 S5 111.7(2) . . ?
C15 Ru2 S6 136.90(19) . . ?
C14 Ru2 S6 106.91(19) . . ?
C16 Ru2 S6 175.0(2) . . ?
C17 Ru2 S6 143.45(19) . . ?
C18 Ru2 S6 113.3(2) . . ?
C13 Ru2 S6 98.77(19) . . ?
S5 Ru2 S6 50.25(6) . . ?
C15 Ru2 S2 101.46(19) . . ?
C14 Ru2 S2 124.42(19) . . ?
C16 Ru2 S2 97.80(19) . . ?
C17 Ru2 S2 121.56(18) . . ?
C18 Ru2 S2 156.64(19) . . ?
C13 Ru2 S2 163.42(19) . . ?
S5 Ru2 S2 82.34(6) . . ?
S6 Ru2 S2 83.24(6) . . ?
C6 S1 C1 101.9(3) . . ?
C6 S1 Ru1 108.3(2) . . ?
C1 S1 Ru1 106.2(2) . . ?
C2 S2 Ru1 101.2(2) . . ?
C2 S2 Ru2 115.7(2) . . ?
Ru1 S2 Ru2 91.26(6) . . ?
C5 S3 C3 98.1(3) . . ?
C5 S3 Ru1 105.2(2) . . ?
C3 S3 Ru1 108.4(2) . . ?
C4 S4 Ru1 103.5(2) . . ?
S6 S5 Ru2 64.98(7) . . ?
S6 S5 Ru1 65.37(7) . . ?
Ru2 S5 Ru1 91.35(6) . . ?
S5 S6 Ru2 64.77(7) . . ?
S5 S6 Ru1 64.55(7) . . ?
Ru2 S6 Ru1 90.86(5) . . ?
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 C2 1.666(9) . ?
B1 C1 1.669(10) . ?
B1 B2 1.778(10) . ?
B1 B5 1.799(11) . ?
B1 B6 1.845(12) . ?
B1 H1A 0.9600 . ?
B2 C2 1.733(10) . ?
B2 B7 1.750(13) . ?
B2 B3 1.765(11) . ?
B2 B6 1.806(11) . ?
B2 H2A 0.9600 . ?
B3 C2 1.706(11) . ?
B3 B4 1.731(11) . ?
B3 B7 1.741(11) . ?
B3 B8 1.761(12) . ?
B3 H3A 0.9599 . ?
B4 C2 1.662(11) . ?
B4 C1 1.709(10) . ?
B4 B8 1.791(12) . ?
B4 B9 1.856(10) . ?
B4 H4A 0.9600 . ?
B5 C1 1.734(10) . ?
B5 B6 1.741(10) . ?
B5 B10 1.749(14) . ?
B5 B9 1.755(10) . ?
B5 H5A 0.9600 . ?
B6 B10 1.765(13) . ?
B6 B7 1.783(14) . ?
B6 H6A 0.9600 . ?
B7 B10 1.792(14) . ?
B7 B8 1.800(13) . ?
B7 H7A 0.9600 . ?
B8 B10 1.746(13) . ?
B8 B9 1.761(13) . ?
B8 H8A 0.9600 . ?
B9 C1 1.740(10) . ?
B9 B10 1.756(12) . ?
B9 H9A 0.9600 . ?
B10 H10A 0.9600 . ?
B11 B15 1.700(12) . ?
B11 B16 1.720(13) . ?
B11 C4 1.725(10) . ?
B11 C3 1.742(10) . ?
B11 B12 1.748(12) . ?
B11 H11A 0.9600 . ?
B12 C3 1.690(10) . ?
B12 B16 1.774(13) . ?
B12 B17 1.817(12) . ?
B12 B13 1.862(11) . ?
B12 H12A 0.9600 . ?
B13 B14 1.710(12) . ?
B13 B18 1.718(13) . ?
B13 C3 1.747(10) . ?
B13 B17 1.749(13) . ?
B13 H13A 0.9601 . ?
B14 C3 1.667(11) . ?
B14 B18 1.697(12) . ?
B14 C4 1.731(11) . ?
B14 B19 1.737(12) . ?
B14 H14A 0.9599 . ?
B15 C4 1.741(11) . ?
B15 B16 1.745(13) . ?
B15 B20 1.805(12) . ?
B15 B19 1.840(11) . ?
B15 H15A 0.9600 . ?
B16 B20 1.798(12) . ?
B16 B17 1.836(13) . ?
B16 H16A 0.9599 . ?
B17 B18 1.680(13) . ?
B17 B20 1.710(12) . ?
B17 H17A 0.9601 . ?
B18 B20 1.675(13) . ?
B18 B19 1.718(12) . ?
B18 H18A 0.9600 . ?
B19 C4 1.758(11) . ?
B19 B20 1.768(11) . ?
B19 H19A 0.9599 . ?
B20 H20A 0.9601 . ?
C1 C2 1.643(9) . ?
C1 S1 1.826(7) . ?
C2 S2 1.835(7) . ?
C3 C4 1.659(10) . ?
C3 S3 1.827(7) . ?
C4 S4 1.772(7) . ?
C5 C6 1.394(10) . ?
C5 S3 1.734(7) . ?
C5 H5B 0.9300 . ?
C6 C7 1.442(8) . ?
C6 S1 1.789(7) . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 C9 1.3900 . ?
C8 H8B 0.9414 . ?
C9 C10 1.3900 . ?
C9 H9B 0.9375 . ?
C10 C11 1.3900 . ?
C10 H10B 0.8732 . ?
C11 C12 1.3900 . ?
C11 H11B 0.9365 . ?
C12 H12B 0.9284 . ?
C13 C18 1.363(10) . ?
C13 C14 1.489(10) . ?
C13 C19 1.559(10) . ?
C13 Ru2 2.251(7) . ?
C14 C15 1.346(9) . ?
C14 Ru2 2.184(7) . ?
C14 H14B 0.9800 . ?
C15 C16 1.420(10) . ?
C15 Ru2 2.156(7) . ?
C15 H15B 0.9800 . ?
C16 C17 1.481(10) . ?
C16 C20 1.546(10) . ?
C16 Ru2 2.193(7) . ?
C17 C18 1.374(10) . ?
C17 Ru2 2.206(7) . ?
C17 H17B 0.9800 . ?
C18 Ru2 2.226(7) . ?
C18 H18B 0.9800 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 H19D 0.9600 . ?
C20 C22 1.499(11) . ?
C20 C21 1.515(11) . ?
C20 H20B 0.9800 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 H21D 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 H22D 0.9600 . ?
Ru1 S1 2.2394(19) . ?
Ru1 S3 2.2692(18) . ?
Ru1 S2 2.3742(19) . ?
Ru1 S4 2.3818(19) . ?
Ru1 S5 2.3901(17) . ?
Ru1 S6 2.4062(18) . ?
Ru2 S5 2.3887(19) . ?
Ru2 S6 2.3929(18) . ?
Ru2 S2 2.4084(17) . ?
S5 S6 2.030(2) . ?
