#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:26:16 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179790 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/86/7008627.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_7008627
loop_
_publ_author_name
'McGrath, Thomas D.'
'Stone, F Gordon A'
'Sukcharoenphon, Kengkaj'
_publ_section_title
;
 Substitution, cage functionalization, and oxidation of the
 charge-compensated triruthenium monocarbollide cluster complex
 [1-SMe2-2,2-(CO)2-7,11-(mu-H)2-2,7,11-{Ru2(CO)6}-closo-2,1-RuCB10H8].
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2500
_journal_page_last               2507
_journal_paper_doi               10.1039/b505243b
_journal_year                    2005
_chemical_formula_sum            'C17 H34 B10 O6 Ru3 S3'
_chemical_formula_weight         841.93
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.522(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.336(3)
_cell_length_b                   13.428(2)
_cell_length_c                   16.324(3)
_cell_measurement_reflns_used    7507
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      29.38
_cell_measurement_theta_min      2.84
_cell_volume                     3146.2(10)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2003)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2003)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2003)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 2000)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'Bruker SHELXTL (Bruker, 2000)'
_computing_structure_solution    'Bruker SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker-Nonius X8 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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41854
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         29.42
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    1.652
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.544
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         8656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0232
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0276P)²+0.5920P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0559
_refine_ls_wR_factor_ref         0.0580
_reflns_number_gt                7260
_reflns_number_total             8656
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b505243b.txt
_cod_data_source_block           9
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        3146.2(9)
_cod_original_sg_symbol_H-M      'P2(1)/c '
_cod_database_code               7008627
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.255947(11) 0.925930(11) 0.453910(10) 0.01273(4) Uani 1 1 d . . .
Ru2 Ru 0.324410(11) 0.752820(11) 0.577673(11) 0.01444(4) Uani 1 1 d . . .
Ru3 Ru 0.136510(11) 0.801688(11) 0.487382(11) 0.01470(4) Uani 1 1 d . . .
H23 H 0.2312(16) 0.7840(18) 0.5985(17) 0.031(7) Uiso 1 1 d . . .
C1 C 0.23972(14) 1.09465(14) 0.43058(13) 0.0151(4) Uani 1 1 d . . .
B3 B 0.33951(17) 1.06214(16) 0.53256(15) 0.0165(4) Uani 1 1 d . . .
H3 H 0.4106 1.0563 0.5387 0.020 Uiso 1 1 calc R . .
B4 B 0.28430(18) 1.18183(17) 0.51794(16) 0.0193(5) Uani 1 1 d . . .
H4 H 0.3198 1.2520 0.5148 0.023 Uiso 1 1 calc R . .
B5 B 0.16161(17) 1.16578(17) 0.44822(16) 0.0196(5) Uani 1 1 d . . .
H5 H 0.1165 1.2254 0.3997 0.023 Uiso 1 1 calc R . .
B6 B 0.13913(16) 1.03562(16) 0.41764(16) 0.0164(4) Uani 1 1 d . . .
H6 H 0.0792 1.0135 0.3490 0.020 Uiso 1 1 calc R . .
B7 B 0.30200(16) 0.98544(16) 0.59997(15) 0.0152(4) Uani 1 1 d . . .
B8 B 0.32139(17) 1.11526(16) 0.62313(16) 0.0177(5) Uani 1 1 d . . .
H8 H 0.3814 1.1423 0.6896 0.021 Uiso 1 1 calc R . .
B9 B 0.21121(18) 1.17737(17) 0.57090(16) 0.0208(5) Uani 1 1 d . . .
H9 H 0.1983 1.2446 0.6037 0.025 Uiso 1 1 calc R . .
B10 B 0.12224(18) 1.08691(17) 0.50970(17) 0.0202(5) Uani 1 1 d . . .
H10 H 0.0504 1.0946 0.5015 0.024 Uiso 1 1 calc R . .
B11 B 0.17543(16) 0.96796(16) 0.52658(16) 0.0165(4) Uani 1 1 d . . .
H11 H 0.1245(15) 0.9092(16) 0.5378(15) 0.020 Uiso 1 1 d . . .
B12 B 0.22052(17) 1.05638(17) 0.61977(16) 0.0180(5) Uani 1 1 d . . .
H12 H 0.2135 1.0443 0.6840 0.022 Uiso 1 1 calc R . .
C21 C 0.18626(15) 0.87001(15) 0.33145(14) 0.0209(4) Uani 1 1 d . . .
O21 O 0.14554(12) 0.84281(13) 0.25649(11) 0.0334(4) Uani 1 1 d . . .
C22 C 0.36758(15) 0.88367(15) 0.45337(14) 0.0186(4) Uani 1 1 d . . .
O22 O 0.43444(11) 0.86950(12) 0.44866(11) 0.0268(3) Uani 1 1 d . . .
C23 C 0.43433(16) 0.71806(15) 0.57200(14) 0.0208(4) Uani 1 1 d . . .
O23 O 0.50245(11) 0.69591(12) 0.57353(12) 0.0309(4) Uani 1 1 d . . .
C24 C 0.35627(16) 0.65477(16) 0.66930(15) 0.0224(4) Uani 1 1 d . . .
O24 O 0.37880(13) 0.59473(12) 0.72610(12) 0.0356(4) Uani 1 1 d . . .
C25 C 0.06172(15) 0.73248(15) 0.52808(15) 0.0200(4) Uani 1 1 d . . .
O25 O 0.01372(11) 0.69450(12) 0.55184(12) 0.0294(4) Uani 1 1 d . . .
C26 C 0.02864(15) 0.82453(16) 0.37094(15) 0.0233(5) Uani 1 1 d . . .
O26 O -0.03743(12) 0.83583(14) 0.30130(12) 0.0393(4) Uani 1 1 d . . .
S1 S 0.23899(4) 1.12623(4) 0.32287(3) 0.02356(12) Uani 1 1 d . . .
C11 C 0.25044(17) 1.25966(16) 0.31868(16) 0.0268(5) Uani 1 1 d . . .
H11A H 0.1932 1.2919 0.3106 0.040 Uiso 1 1 calc R . .
H11B H 0.2610 1.2770 0.2662 0.040 Uiso 1 1 calc R . .
H11C H 0.3033 1.2825 0.3770 0.040 Uiso 1 1 calc R . .
C12 C 0.35151(19) 1.09339(18) 0.33672(18) 0.0339(6) Uani 1 1 d . . .
H12A H 0.3541 1.1094 0.2794 0.051 Uiso 1 1 calc R . .
H12B H 0.3621 1.0219 0.3494 0.051 Uiso 1 1 calc R . .
H12C H 0.3998 1.1309 0.3889 0.051 Uiso 1 1 calc R . .
S3 S 0.20555(4) 0.67159(4) 0.44539(3) 0.01807(10) Uani 1 1 d . A .
C31 C 0.17474(18) 0.54079(16) 0.45972(17) 0.0285(5) Uani 1 1 d . . .
C32A C 0.0990(12) 0.5081(10) 0.3667(10) 0.036(3) Uani 0.37(3) 1 d P A 1
H32A H 0.1144 0.5283 0.3180 0.054 Uiso 0.37(3) 1 calc PR A 1
H32B H 0.0400 0.5390 0.3550 0.054 Uiso 0.37(3) 1 calc PR A 1
H32C H 0.0928 0.4354 0.3662 0.054 Uiso 0.37(3) 1 calc PR A 1
C33A C 0.2680(10) 0.4840(11) 0.4794(10) 0.027(2) Uani 0.37(3) 1 d P A 1
H33A H 0.3186 0.5045 0.5402 0.041 Uiso 0.37(3) 1 calc PR A 1
H33B H 0.2844 0.5006 0.4306 0.041 Uiso 0.37(3) 1 calc PR A 1
H33C H 0.2584 0.4120 0.4796 0.041 Uiso 0.37(3) 1 calc PR A 1
C32B C 0.0725(9) 0.5300(8) 0.3791(7) 0.052(3) Uani 0.63(3) 1 d P A 2
H32D H 0.0706 0.5445 0.3193 0.078 Uiso 0.63(3) 1 calc PR A 2
H32E H 0.0322 0.5769 0.3890 0.078 Uiso 0.63(3) 1 calc PR A 2
H32F H 0.0507 0.4619 0.3783 0.078 Uiso 0.63(3) 1 calc PR A 2
C33B C 0.2385(13) 0.4742(7) 0.4430(13) 0.057(3) Uani 0.63(3) 1 d P A 2
H33D H 0.2390 0.4945 0.3855 0.086 Uiso 0.63(3) 1 calc PR A 2
H33E H 0.2167 0.4052 0.4368 0.086 Uiso 0.63(3) 1 calc PR A 2
H33F H 0.3017 0.4792 0.4956 0.086 Uiso 0.63(3) 1 calc PR A 2
C34 C 0.1674(2) 0.51840(18) 0.54637(19) 0.0397(7) Uani 1 1 d . A .
H34A H 0.1509 0.4482 0.5461 0.060 Uiso 1 1 calc R . .
H34B H 0.1191 0.5606 0.5478 0.060 Uiso 1 1 calc R . .
H34C H 0.2273 0.5319 0.6015 0.060 Uiso 1 1 calc R . .
S7 S 0.39516(3) 0.89437(4) 0.67734(3) 0.01514(10) Uani 1 1 d . . .
C71 C 0.40848(15) 0.88322(15) 0.79724(13) 0.0192(4) Uani 1 1 d . . .
C72 C 0.32228(15) 0.84024(16) 0.79745(14) 0.0224(4) Uani 1 1 d . . .
H72A H 0.3098 0.7736 0.7696 0.034 Uiso 1 1 calc R . .
H72B H 0.2687 0.8836 0.7611 0.034 Uiso 1 1 calc R . .
H72C H 0.3329 0.8359 0.8617 0.034 Uiso 1 1 calc R . .
C73 C 0.42945(17) 0.98726(16) 0.84015(14) 0.0262(5) Uani 1 1 d . . .
H73A H 0.4848 1.0139 0.8391 0.039 Uiso 1 1 calc R . .
H73B H 0.4409 0.9836 0.9047 0.039 Uiso 1 1 calc R . .
H73C H 0.3762 1.0310 0.8041 0.039 Uiso 1 1 calc R . .
C74 C 0.49442(15) 0.81695(17) 0.84952(15) 0.0248(5) Uani 1 1 d . . .
H74A H 0.4809 0.7499 0.8225 0.037 Uiso 1 1 calc R . .
H74B H 0.5104 0.8133 0.9154 0.037 Uiso 1 1 calc R . .
H74C H 0.5469 0.8452 0.8441 0.037 Uiso 1 1 calc R . .
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'
O O 0.0106 0.0060 '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
C22 Ru1 C21 88.39(9) . . ?
C22 Ru1 B11 152.28(9) . . ?
C21 Ru1 B11 116.56(9) . . ?
C22 Ru1 B6 151.81(8) . . ?
C21 Ru1 B6 88.59(9) . . ?
B11 Ru1 B6 48.10(8) . . ?
C22 Ru1 B7 105.66(8) . . ?
C21 Ru1 B7 164.56(9) . . ?
B11 Ru1 B7 48.37(9) . . ?
B6 Ru1 B7 81.98(8) . . ?
C22 Ru1 B3 85.68(9) . . ?
C21 Ru1 B3 143.08(8) . . ?
B11 Ru1 B3 80.99(8) . . ?
B6 Ru1 B3 80.07(9) . . ?
B7 Ru1 B3 46.98(8) . . ?
C22 Ru1 C1 109.10(8) . . ?
C21 Ru1 C1 104.46(8) . . ?
B11 Ru1 C1 77.69(7) . . ?
B6 Ru1 C1 45.11(8) . . ?
B7 Ru1 C1 77.35(7) . . ?
B3 Ru1 C1 44.77(8) . . ?
C22 Ru1 Ru3 125.18(6) . . ?
C21 Ru1 Ru3 81.30(6) . . ?
B11 Ru1 Ru3 53.48(6) . . ?
B6 Ru1 Ru3 81.94(6) . . ?
B7 Ru1 Ru3 85.28(6) . . ?
B3 Ru1 Ru3 130.69(5) . . ?
C1 Ru1 Ru3 125.66(5) . . ?
C22 Ru1 Ru2 73.56(6) . . ?
C21 Ru1 Ru2 104.43(6) . . ?
B11 Ru1 Ru2 87.81(6) . . ?
B6 Ru1 Ru2 134.12(6) . . ?
B7 Ru1 Ru2 74.31(6) . . ?
B3 Ru1 Ru2 108.66(6) . . ?
C1 Ru1 Ru2 151.05(5) . . ?
Ru3 Ru1 Ru2 57.787(11) . . ?
H23 Ru2 C24 87.1(8) . . ?
H23 Ru2 C23 172.7(8) . . ?
C24 Ru2 C23 87.56(9) . . ?
H23 Ru2 S3 83.0(8) . . ?
C24 Ru2 S3 101.46(7) . . ?
C23 Ru2 S3 102.99(7) . . ?
H23 Ru2 S7 82.1(8) . . ?
C24 Ru2 S7 98.90(7) . . ?
C23 Ru2 S7 93.84(7) . . ?
S3 Ru2 S7 153.992(19) . . ?
H23 Ru2 Ru3 37.6(8) . . ?
C24 Ru2 Ru3 113.95(7) . . ?
C23 Ru2 Ru3 149.71(6) . . ?
S3 Ru2 Ru3 53.695(15) . . ?
S7 Ru2 Ru3 102.969(16) . . ?
H23 Ru2 Ru1 82.2(8) . . ?
C24 Ru2 Ru1 168.28(7) . . ?
C23 Ru2 Ru1 102.70(6) . . ?
S3 Ru2 Ru1 81.949(17) . . ?
S7 Ru2 Ru1 75.026(18) . . ?
Ru3 Ru2 Ru1 58.994(6) . . ?
H23 Ru2 B7 65.7(8) . . ?
C24 Ru2 B7 127.02(7) . . ?
C23 Ru2 B7 114.16(8) . . ?
S3 Ru2 B7 117.80(4) . . ?
S7 Ru2 B7 36.22(4) . . ?
Ru3 Ru2 B7 70.77(4) . . ?
Ru1 Ru2 B7 43.43(4) . . ?
H11 Ru3 H23 82.2(11) . . ?
H11 Ru3 C25 90.2(7) . . ?
H23 Ru3 C25 88.2(8) . . ?
H11 Ru3 C26 94.6(7) . . ?
H23 Ru3 C26 175.8(8) . . ?
C25 Ru3 C26 89.11(9) . . ?
H11 Ru3 B11 30.8(7) . . ?
H23 Ru3 B11 81.7(8) . . ?
C25 Ru3 B11 120.86(8) . . ?
C26 Ru3 B11 96.97(9) . . ?
H11 Ru3 S3 160.7(7) . . ?
H23 Ru3 S3 83.8(8) . . ?
C25 Ru3 S3 102.57(6) . . ?
C26 Ru3 S3 99.96(7) . . ?
B11 Ru3 S3 133.39(6) . . ?
H11 Ru3 Ru2 107.1(7) . . ?
H23 Ru3 Ru2 37.9(8) . . ?
C25 Ru3 Ru2 115.70(7) . . ?
C26 Ru3 Ru2 146.22(6) . . ?
B11 Ru3 Ru2 89.61(6) . . ?
S3 Ru3 Ru2 54.308(15) . . ?
H11 Ru3 Ru1 81.0(7) . . ?
H23 Ru3 Ru1 86.0(8) . . ?
C25 Ru3 Ru1 170.04(6) . . ?
C26 Ru3 Ru1 96.20(6) . . ?
B11 Ru3 Ru1 50.21(5) . . ?
S3 Ru3 Ru1 84.852(18) . . ?
Ru2 Ru3 Ru1 63.219(13) . . ?
B4 C1 B5 62.45(13) . . ?
B4 C1 B3 62.87(13) . . ?
B5 C1 B3 114.14(15) . . ?
B4 C1 B6 114.34(15) . . ?
B5 C1 B6 62.77(13) . . ?
B3 C1 B6 113.58(14) . . ?
B4 C1 S1 116.91(13) . . ?
B5 C1 S1 111.81(13) . . ?
B3 C1 S1 123.98(14) . . ?
B6 C1 S1 114.94(13) . . ?
B4 C1 Ru1 124.54(12) . . ?
B5 C1 Ru1 123.77(12) . . ?
B3 C1 Ru1 67.16(10) . . ?
B6 C1 Ru1 66.32(10) . . ?
S1 C1 Ru1 109.94(9) . . ?
C1 B3 B8 103.98(16) . . ?
C1 B3 B4 57.90(12) . . ?
B8 B3 B4 58.94(12) . . ?
C1 B3 B7 106.81(16) . . ?
B8 B3 B7 59.20(12) . . ?
B4 B3 B7 107.09(16) . . ?
C1 B3 Ru1 68.07(10) . . ?
B8 B3 Ru1 119.68(13) . . ?
B4 B3 Ru1 120.96(15) . . ?
B7 B3 Ru1 66.47(10) . . ?
C1 B4 B8 105.97(15) . . ?
C1 B4 B9 105.31(16) . . ?
B8 B4 B9 60.58(13) . . ?
C1 B4 B5 59.03(13) . . ?
B8 B4 B5 108.57(16) . . ?
B9 B4 B5 59.69(14) . . ?
C1 B4 B3 59.23(12) . . ?
B8 B4 B3 60.16(13) . . ?
B9 B4 B3 108.38(16) . . ?
B5 B4 B3 108.40(16) . . ?
C1 B5 B9 105.18(16) . . ?
C1 B5 B10 105.09(16) . . ?
B9 B5 B10 60.52(14) . . ?
C1 B5 B4 58.52(13) . . ?
B9 B5 B4 60.01(13) . . ?
B10 B5 B4 108.13(17) . . ?
C1 B5 B6 59.14(12) . . ?
B9 B5 B6 108.67(16) . . ?
B10 B5 B6 59.92(13) . . ?
B4 B5 B6 108.15(16) . . ?
C1 B6 B10 103.74(15) . . ?
C1 B6 B5 58.09(12) . . ?
B10 B6 B5 59.23(12) . . ?
C1 B6 B11 105.02(15) . . ?
B10 B6 B11 58.83(12) . . ?
B5 B6 B11 106.49(15) . . ?
C1 B6 Ru1 68.57(10) . . ?
B10 B6 Ru1 118.77(14) . . ?
B5 B6 Ru1 121.64(14) . . ?
B11 B6 Ru1 65.07(10) . . ?
B8 B7 B12 60.79(13) . . ?
B8 B7 B3 59.69(12) . . ?
B12 B7 B3 107.67(15) . . ?
B8 B7 B11 107.06(16) . . ?
B12 B7 B11 58.97(12) . . ?
B3 B7 B11 106.08(15) . . ?
B8 B7 S7 119.14(15) . . ?
B12 B7 S7 130.97(14) . . ?
B3 B7 S7 112.04(14) . . ?
B11 B7 S7 130.33(14) . . ?
B8 B7 Ru1 120.19(12) . . ?
B12 B7 Ru1 118.33(14) . . ?
B3 B7 Ru1 66.56(10) . . ?
B11 B7 Ru1 64.36(9) . . ?
S7 B7 Ru1 103.35(10) . . ?
B8 B7 Ru2 165.02(14) . . ?
B12 B7 Ru2 132.79(13) . . ?
B3 B7 Ru2 113.38(11) . . ?
B11 B7 Ru2 87.44(10) . . ?
S7 B7 Ru2 48.86(5) . . ?
Ru1 B7 Ru2 62.25(5) . . ?
B4 B8 B7 110.21(15) . . ?
B4 B8 B9 60.03(13) . . ?
B7 B8 B9 108.60(17) . . ?
B4 B8 B3 60.91(12) . . ?
B7 B8 B3 61.11(12) . . ?
B9 B8 B3 108.55(16) . . ?
B4 B8 B12 107.92(17) . . ?
B7 B8 B12 59.81(12) . . ?
B9 B8 B12 59.55(13) . . ?
B3 B8 B12 108.01(16) . . ?
B5 B9 B4 60.30(13) . . ?
B5 B9 B12 108.70(16) . . ?
B4 B9 B12 108.32(16) . . ?
B5 B9 B8 108.11(16) . . ?
B4 B9 B8 59.39(13) . . ?
B12 B9 B8 60.70(13) . . ?
B5 B9 B10 59.88(13) . . ?
B4 B9 B10 107.85(16) . . ?
B12 B9 B10 60.29(14) . . ?
B8 B9 B10 108.31(16) . . ?
B11 B10 B5 109.96(16) . . ?
B11 B10 B9 108.50(17) . . ?
B5 B10 B9 59.60(13) . . ?
B11 B10 B6 61.58(12) . . ?
B5 B10 B6 60.85(13) . . ?
B9 B10 B6 108.68(16) . . ?
B11 B10 B12 60.10(13) . . ?
B5 B10 B12 108.03(17) . . ?
B9 B10 B12 59.73(13) . . ?
B6 B10 B12 109.26(16) . . ?
H11 B11 B10 106.6(10) . . ?
H11 B11 B12 109.5(10) . . ?
B10 B11 B12 60.46(13) . . ?
H11 B11 B6 122.7(10) . . ?
B10 B11 B6 59.59(12) . . ?
B12 B11 B6 107.97(15) . . ?
H11 B11 B7 128.1(10) . . ?
B10 B11 B7 107.46(16) . . ?
B12 B11 B7 58.94(12) . . ?
B6 B11 B7 108.15(15) . . ?
H11 B11 Ru1 122.3(10) . . ?
B10 B11 Ru1 121.05(13) . . ?
B12 B11 Ru1 120.94(14) . . ?
B6 B11 Ru1 66.83(10) . . ?
B7 B11 Ru1 67.27(10) . . ?
H11 B11 Ru3 46.0(10) . . ?
B10 B11 Ru3 140.48(15) . . ?
B12 B11 Ru3 144.98(14) . . ?
B6 B11 Ru3 106.91(13) . . ?
B7 B11 Ru3 112.05(12) . . ?
Ru1 B11 Ru3 76.31(7) . . ?
B9 B12 B7 108.44(15) . . ?
B9 B12 B11 108.17(16) . . ?
B7 B12 B11 62.09(13) . . ?
B9 B12 B10 59.98(14) . . ?
B7 B12 B10 109.16(15) . . ?
B11 B12 B10 59.44(13) . . ?
B9 B12 B8 59.76(13) . . ?
B7 B12 B8 59.40(12) . . ?
B11 B12 B8 108.42(15) . . ?
B10 B12 B8 107.33(16) . . ?
O21 C21 Ru1 175.41(19) . . ?
O22 C22 Ru1 171.71(17) . . ?
O23 C23 Ru2 176.33(18) . . ?
O24 C24 Ru2 177.8(2) . . ?
O25 C25 Ru3 176.71(18) . . ?
O26 C26 Ru3 178.0(2) . . ?
C12 S1 C1 106.83(10) . . ?
C12 S1 C11 97.47(11) . . ?
C1 S1 C11 108.52(10) . . ?
C31 S3 Ru3 117.74(8) . . ?
C31 S3 Ru2 118.04(8) . . ?
Ru3 S3 Ru2 71.997(19) . . ?
C33B C31 C32A 87.1(5) . . ?
C33B C31 C34 115.3(6) . . ?
C32A C31 C34 119.8(7) . . ?
C33B C31 C32B 110.4(4) . . ?
C32A C31 C32B 23.7(4) . . ?
C34 C31 C32B 103.9(5) . . ?
C33B C31 C33A 21.1(6) . . ?
C32A C31 C33A 108.2(6) . . ?
C34 C31 C33A 102.3(6) . . ?
C32B C31 C33A 131.3(5) . . ?
C33B C31 S3 106.6(4) . . ?
C32A C31 S3 106.9(5) . . ?
C34 C31 S3 116.83(16) . . ?
C32B C31 S3 103.0(3) . . ?
C33A C31 S3 100.7(6) . . ?
C71 S7 B7 113.93(9) . . ?
C71 S7 Ru2 115.00(7) . . ?
B7 S7 Ru2 94.91(7) . . ?
C72 C71 C73 110.54(18) . . ?
C72 C71 C74 112.39(17) . . ?
C73 C71 C74 109.32(18) . . ?
C72 C71 S7 112.77(14) . . ?
C73 C71 S7 107.19(13) . . ?
C74 C71 S7 104.32(14) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C22 1.914(2) . ?
Ru1 C21 1.919(2) . ?
Ru1 B11 2.224(2) . ?
Ru1 B6 2.255(2) . ?
Ru1 B7 2.275(2) . ?
Ru1 B3 2.277(2) . ?
Ru1 C1 2.2916(19) . ?
Ru1 Ru3 2.8119(4) . ?
Ru1 Ru2 2.9288(4) . ?
Ru2 H23 1.76(2) . ?
Ru2 C24 1.870(2) . ?
Ru2 C23 1.900(2) . ?
Ru2 S3 2.3704(6) . ?
Ru2 S7 2.4083(6) . ?
Ru2 Ru3 2.7757(5) . ?
Ru2 B7 3.186(2) . ?
Ru3 H11 1.72(2) . ?
Ru3 H23 1.75(2) . ?
Ru3 C25 1.890(2) . ?
Ru3 C26 1.901(2) . ?
Ru3 B11 2.326(2) . ?
Ru3 S3 2.3520(6) . ?
C1 B4 1.715(3) . ?
C1 B5 1.725(3) . ?
C1 B3 1.740(3) . ?
C1 B6 1.744(3) . ?
C1 S1 1.8031(19) . ?
B3 B8 1.789(3) . ?
B3 B4 1.802(3) . ?
B3 B7 1.814(3) . ?
B4 B8 1.767(3) . ?
B4 B9 1.778(3) . ?
B4 B5 1.783(4) . ?
B5 B9 1.772(3) . ?
B5 B10 1.777(3) . ?
B5 B6 1.807(3) . ?
B6 B10 1.790(3) . ?
B6 B11 1.825(3) . ?
B7 B8 1.780(3) . ?
B7 B12 1.787(3) . ?
B7 B11 1.844(3) . ?
B7 S7 1.890(2) . ?
B8 B9 1.788(4) . ?
B8 B12 1.805(3) . ?
B9 B12 1.784(3) . ?
B9 B10 1.789(4) . ?
B10 B11 1.776(3) . ?
B10 B12 1.794(4) . ?
B11 H11 1.22(2) . ?
B11 B12 1.788(3) . ?
C21 O21 1.138(3) . ?
C22 O22 1.147(2) . ?
C23 O23 1.140(3) . ?
C24 O24 1.149(3) . ?
C25 O25 1.147(2) . ?
C26 O26 1.144(3) . ?
S1 C12 1.797(3) . ?
S1 C11 1.806(2) . ?
S3 C31 1.872(2) . ?
C31 C33B 1.494(10) . ?
C31 C32A 1.495(14) . ?
C31 C34 1.506(3) . ?
C31 C32B 1.563(10) . ?
C31 C33A 1.594(14) . ?
S7 C71 1.8691(19) . ?
C71 C72 1.523(3) . ?
C71 C73 1.527(3) . ?
C71 C74 1.532(3) . ?
