#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:21:14 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179786 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/82/7008287.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_7008287
loop_
_publ_author_name
'Burke, Anthony'
'Ellis, David'
'Ferrer, Daniel'
'Ormsby, Daniel L.'
'Rosair, Georgina M.'
'Welch, Alan J.'
_publ_section_title
;
 Synthetic, spectroscopic, computational and structural studies of some
 13-vertex ruthenacarboranes.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1716
_journal_page_last               1721
_journal_paper_doi               10.1039/b500944h
_journal_year                    2005
_chemical_formula_moiety         'C24 H34 B10 Ru'
_chemical_formula_sum            'C24 H34 B10 Ru'
_chemical_formula_weight         531.68
_chemical_name_systematic
;
?
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 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                 107.80(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.011(3)
_cell_length_b                   13.616(2)
_cell_length_c                   11.955(3)
_cell_measurement_reflns_used    31
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      12.44
_cell_measurement_theta_min      5.29
_cell_volume                     1241.6(6)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2934
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  0.8907
_exptl_absorpt_correction_T_min  0.7829
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North et al., 1968'
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.965
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         2696
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0331
_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)+(0.0538P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0842
_reflns_number_gt                2568
_reflns_number_total             2696
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b500944h.txt
_cod_data_source_block           3alpha
_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        1241.5(5)
_cod_original_sg_symbol_H-M      Pc
_cod_database_code               7008287
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, 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
Ru4 Ru 0.43682(4) 0.76724(2) 0.87917(3) 0.01400(12) Uani 1 1 d . . .
C1 C 0.3939(8) 0.6637(4) 1.0056(4) 0.0165(11) Uani 1 1 d . . .
B2 B 0.3260(10) 0.7647(6) 1.0328(6) 0.0180(15) Uani 1 1 d . . .
H2C H 0.1799 0.7661 1.0122 0.022 Uiso 1 1 calc R . .
B3 B 0.5876(8) 0.6463(5) 1.0109(5) 0.0183(13) Uani 1 1 d . . .
H3C H 0.6153 0.5722 0.9800 0.022 Uiso 1 1 calc R . .
B5 B 0.5139(9) 0.6934(5) 1.1519(5) 0.0220(12) Uani 1 1 d . . .
H5C H 0.489(9) 0.642(5) 1.211(5) 0.026 Uiso 1 1 d . . .
C6 C 0.4402(8) 0.8741(4) 1.0301(5) 0.0154(11) Uani 1 1 d . . .
B7 B 0.7198(10) 0.7480(5) 0.9965(6) 0.0181(14) Uani 1 1 d . . .
H7C H 0.8115 0.7318 0.9443 0.022 Uiso 1 1 calc R . .
B8 B 0.7446(8) 0.6990(5) 1.1387(5) 0.0190(11) Uani 1 1 d . . .
H8C H 0.8506 0.6468 1.1862 0.023 Uiso 1 1 calc R . .
B9 B 0.4568(9) 0.8267(4) 1.1629(5) 0.0211(13) Uani 1 1 d . . .
H9C H 0.3826 0.8531 1.2228 0.025 Uiso 1 1 calc R . .
B10 B 0.6325(9) 0.8696(5) 0.9964(5) 0.0166(12) Uani 1 1 d . . .
H10C H 0.6635 0.9277 0.9394 0.020 Uiso 1 1 calc R . .
B11 B 0.6735(9) 0.7850(5) 1.2212(5) 0.0219(13) Uani 1 1 d . . .
H11C H 0.7324 0.7819 1.3190 0.026 Uiso 1 1 calc R . .
C11 C 0.2659(7) 0.5788(4) 0.9830(4) 0.0190(11) Uani 1 1 d . . .
C12 C 0.2792(8) 0.5015(4) 0.9095(4) 0.0225(11) Uani 1 1 d . . .
H12 H 0.3703 0.5021 0.8740 0.027 Uiso 1 1 calc R . .
B12 B 0.6256(9) 0.8976(5) 1.1422(5) 0.0205(12) Uani 1 1 d . . .
H12C H 0.6590 0.9714 1.1846 0.025 Uiso 1 1 calc R . .
B13 B 0.7940(9) 0.8224(5) 1.1232(5) 0.0220(13) Uani 1 1 d . . .
H13C H 0.9324 0.8499 1.1527 0.026 Uiso 1 1 calc R . .
C13 C 0.1612(8) 0.4235(4) 0.8873(5) 0.0257(12) Uani 1 1 d . . .
H13 H 0.1708 0.3721 0.8359 0.031 Uiso 1 1 calc R . .
C14 C 0.0284(8) 0.4210(4) 0.9408(5) 0.0270(12) Uani 1 1 d . . .
H14 H -0.0543 0.3688 0.9245 0.032 Uiso 1 1 calc R . .
C15 C 0.0185(8) 0.4944(4) 1.0168(5) 0.0278(13) Uani 1 1 d . . .
H15 H -0.0677 0.4909 1.0563 0.033 Uiso 1 1 calc R . .
C16 C 0.1347(9) 0.5752(6) 1.0373(6) 0.0239(15) Uani 1 1 d . . .
H16 H 0.1234 0.6269 1.0879 0.029 Uiso 1 1 calc R . .
C40 C 0.5024(11) 0.7254(5) 0.7123(6) 0.0208(16) Uani 1 1 d . . .
C41 C 0.3533(9) 0.6719(4) 0.7195(5) 0.0203(12) Uani 1 1 d . . .
H41 H 0.3556 0.6022 0.7161 0.024 Uiso 1 1 calc R . .
C42 C 0.2014(10) 0.7188(5) 0.7314(5) 0.0253(14) Uani 1 1 d . . .
H42 H 0.1050 0.6801 0.7360 0.030 Uiso 1 1 calc R . .
C43 C 0.1916(9) 0.8231(5) 0.7365(5) 0.0230(13) Uani 1 1 d . . .
C44 C 0.3435(9) 0.8765(4) 0.7368(5) 0.0199(12) Uani 1 1 d . . .
H44 H 0.3440 0.9458 0.7460 0.024 Uiso 1 1 calc R . .
C45 C 0.4946(8) 0.8298(5) 0.7238(4) 0.0184(12) Uani 1 1 d . . .
H45 H 0.5927 0.8686 0.7226 0.022 Uiso 1 1 calc R . .
C46 C 0.0283(9) 0.8733(5) 0.7441(5) 0.0332(14) Uani 1 1 d . . .
H46A H -0.0648 0.8663 0.6691 0.050 Uiso 1 1 calc R . .
H46B H 0.0526 0.9432 0.7612 0.050 Uiso 1 1 calc R . .
H46C H -0.0093 0.8433 0.8069 0.050 Uiso 1 1 calc R . .
C47 C 0.6631(8) 0.6800(4) 0.6945(5) 0.0255(12) Uani 1 1 d . . .
H47 H 0.7675 0.7157 0.7459 0.031 Uiso 1 1 calc R . .
C48 C 0.6860(12) 0.5704(6) 0.7265(7) 0.038(2) Uani 1 1 d . . .
H48A H 0.5865 0.5333 0.6760 0.057 Uiso 1 1 calc R . .
H48B H 0.6910 0.5616 0.8089 0.057 Uiso 1 1 calc R . .
H48C H 0.7949 0.5463 0.7152 0.057 Uiso 1 1 calc R . .
C49 C 0.6584(10) 0.6962(5) 0.5665(5) 0.0370(15) Uani 1 1 d . . .
H49A H 0.6457 0.7664 0.5481 0.055 Uiso 1 1 calc R . .
H49B H 0.5589 0.6603 0.5141 0.055 Uiso 1 1 calc R . .
H49C H 0.7677 0.6720 0.5557 0.055 Uiso 1 1 calc R . .
C61 C 0.3206(8) 0.9644(4) 0.9949(4) 0.0192(11) Uani 1 1 d . . .
C62 C 0.1543(8) 0.9685(4) 1.0090(5) 0.0255(12) Uani 1 1 d . . .
H62 H 0.1126 0.9138 1.0421 0.031 Uiso 1 1 calc R . .
C63 C 0.0478(8) 1.0512(5) 0.9755(6) 0.0309(14) Uani 1 1 d . . .
H63 H -0.0671 1.0512 0.9827 0.037 Uiso 1 1 calc R . .
C64 C 0.1089(8) 1.1333(4) 0.9319(5) 0.0293(14) Uani 1 1 d . . .
H64 H 0.0364 1.1896 0.9091 0.035 Uiso 1 1 calc R . .
C65 C 0.2745(9) 1.1326(4) 0.9219(5) 0.0269(13) Uani 1 1 d . . .
H65 H 0.3184 1.1894 0.8942 0.032 Uiso 1 1 calc R . .
C66 C 0.3790(8) 1.0493(4) 0.9521(5) 0.0229(11) Uani 1 1 d . . .
H66 H 0.4930 1.0500 0.9434 0.027 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'
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
C1 Ru4 C44 152.2(3) . . ?
C1 Ru4 C45 162.0(2) . . ?
C44 Ru4 C45 37.3(2) . . ?
C1 Ru4 C41 98.5(2) . . ?
C44 Ru4 C41 77.9(2) . . ?
C45 Ru4 C41 65.9(2) . . ?
C1 Ru4 B10 101.4(2) . . ?
C44 Ru4 B10 94.0(2) . . ?
C45 Ru4 B10 90.0(2) . . ?
C41 Ru4 B10 149.9(3) . . ?
C1 Ru4 C42 94.8(2) . . ?
C44 Ru4 C42 65.7(2) . . ?
C45 Ru4 C42 78.2(2) . . ?
C41 Ru4 C42 36.9(3) . . ?
B10 Ru4 C42 158.5(3) . . ?
C1 Ru4 B2 40.8(2) . . ?
C44 Ru4 B2 120.6(3) . . ?
C45 Ru4 B2 156.4(3) . . ?
C41 Ru4 B2 126.4(3) . . ?
B10 Ru4 B2 82.9(3) . . ?
C42 Ru4 B2 100.9(3) . . ?
C1 Ru4 C40 125.0(2) . . ?
C44 Ru4 C40 67.0(2) . . ?
C45 Ru4 C40 37.0(2) . . ?
C41 Ru4 C40 36.7(3) . . ?
B10 Ru4 C40 113.4(3) . . ?
C42 Ru4 C40 66.6(3) . . ?
B2 Ru4 C40 162.4(3) . . ?
C1 Ru4 B7 80.6(3) . . ?
C44 Ru4 B7 126.0(3) . . ?
C45 Ru4 B7 97.8(3) . . ?
C41 Ru4 B7 116.0(2) . . ?
B10 Ru4 B7 46.8(2) . . ?
C42 Ru4 B7 151.9(3) . . ?
B2 Ru4 B7 93.5(3) . . ?
C40 Ru4 B7 93.3(3) . . ?
C1 Ru4 C43 116.7(2) . . ?
C44 Ru4 C43 36.5(2) . . ?
C45 Ru4 C43 66.5(2) . . ?
C41 Ru4 C43 66.0(2) . . ?
B10 Ru4 C43 122.2(3) . . ?
C42 Ru4 C43 36.4(3) . . ?
B2 Ru4 C43 98.5(2) . . ?
C40 Ru4 C43 78.9(2) . . ?
B7 Ru4 C43 162.5(3) . . ?
C1 Ru4 C6 80.3(2) . . ?
C44 Ru4 C6 95.61(19) . . ?
C45 Ru4 C6 117.2(3) . . ?
C41 Ru4 C6 164.0(2) . . ?
B10 Ru4 C6 44.1(2) . . ?
C42 Ru4 C6 127.1(3) . . ?
B2 Ru4 C6 45.0(2) . . ?
C40 Ru4 C6 152.6(2) . . ?
B7 Ru4 C6 79.7(2) . . ?
C43 Ru4 C6 100.0(2) . . ?
C1 Ru4 B3 40.0(2) . . ?
C44 Ru4 B3 166.8(2) . . ?
C45 Ru4 B3 129.5(3) . . ?
C41 Ru4 B3 97.1(2) . . ?
B10 Ru4 B3 84.2(2) . . ?
C42 Ru4 B3 117.2(2) . . ?
B2 Ru4 B3 72.2(2) . . ?
C40 Ru4 B3 101.7(2) . . ?
B7 Ru4 B3 45.3(2) . . ?
C43 Ru4 B3 151.4(2) . . ?
C6 Ru4 B3 92.1(2) . . ?
C11 C1 B2 116.9(5) . . ?
C11 C1 B3 120.3(5) . . ?
B2 C1 B3 122.5(5) . . ?
C11 C1 B5 119.0(4) . . ?
B2 C1 B5 73.1(4) . . ?
B3 C1 B5 76.1(4) . . ?
C11 C1 Ru4 128.0(4) . . ?
B2 C1 Ru4 73.1(3) . . ?
B3 C1 Ru4 76.0(3) . . ?
B5 C1 Ru4 112.7(4) . . ?
C1 B2 C6 122.1(6) . . ?
C1 B2 B9 116.7(5) . . ?
C6 B2 B9 56.5(3) . . ?
C1 B2 B5 58.5(4) . . ?
C6 B2 B5 98.2(5) . . ?
B9 B2 B5 59.6(4) . . ?
C1 B2 Ru4 66.1(3) . . ?
C6 B2 Ru4 68.8(3) . . ?
B9 B2 Ru4 115.1(4) . . ?
B5 B2 Ru4 100.9(4) . . ?
C1 B2 H2C 112.3 . . ?
C6 B2 H2C 119.8 . . ?
B9 B2 H2C 118.4 . . ?
B5 B2 H2C 132.8 . . ?
Ru4 B2 H2C 117.6 . . ?
C1 B3 B7 119.6(5) . . ?
C1 B3 B8 113.8(5) . . ?
B7 B3 B8 59.5(4) . . ?
C1 B3 B5 56.7(3) . . ?
B7 B3 B5 99.5(4) . . ?
B8 B3 B5 58.7(3) . . ?
C1 B3 Ru4 64.0(3) . . ?
B7 B3 Ru4 65.7(3) . . ?
B8 B3 Ru4 111.9(4) . . ?
B5 B3 Ru4 96.5(3) . . ?
C1 B3 H3C 114.8 . . ?
B7 B3 H3C 119.0 . . ?
B8 B3 H3C 118.8 . . ?
B5 B3 H3C 133.5 . . ?
Ru4 B3 H3C 121.7 . . ?
C1 B5 B11 135.3(4) . . ?
C1 B5 B9 102.7(4) . . ?
B11 B5 B9 56.9(3) . . ?
C1 B5 B8 100.1(4) . . ?
B11 B5 B8 55.9(3) . . ?
B9 B5 B8 103.3(4) . . ?
C1 B5 B2 48.4(3) . . ?
B11 B5 B2 105.6(4) . . ?
B9 B5 B2 55.4(3) . . ?
B8 B5 B2 117.7(4) . . ?
C1 B5 B3 47.3(3) . . ?
B11 B5 B3 104.7(4) . . ?
B9 B5 B3 119.7(4) . . ?
B8 B5 B3 54.1(3) . . ?
B2 B5 B3 84.8(4) . . ?
C1 B5 H5C 111(4) . . ?
B11 B5 H5C 114(4) . . ?
B9 B5 H5C 119(4) . . ?
B8 B5 H5C 118(4) . . ?
B2 B5 H5C 123(4) . . ?
B3 B5 H5C 120(4) . . ?
C61 C6 B9 115.4(5) . . ?
C61 C6 B12 112.8(5) . . ?
B9 C6 B12 62.0(4) . . ?
C61 C6 B10 119.7(5) . . ?
B9 C6 B10 113.1(5) . . ?
B12 C6 B10 63.8(4) . . ?
C61 C6 B2 113.6(5) . . ?
B9 C6 B2 63.1(4) . . ?
B12 C6 B2 118.8(4) . . ?
B10 C6 B2 119.1(5) . . ?
C61 C6 Ru4 115.6(3) . . ?
B9 C6 Ru4 118.3(4) . . ?
B12 C6 Ru4 122.2(4) . . ?
B10 C6 Ru4 65.8(3) . . ?
B2 C6 Ru4 66.3(3) . . ?
B13 B7 B8 59.1(4) . . ?
B13 B7 B3 114.5(5) . . ?
B8 B7 B3 60.8(4) . . ?
B13 B7 B10 60.1(3) . . ?
B8 B7 B10 106.0(5) . . ?
B3 B7 B10 118.2(5) . . ?
B13 B7 Ru4 118.0(4) . . ?
B8 B7 Ru4 115.4(5) . . ?
B3 B7 Ru4 69.0(3) . . ?
B10 B7 Ru4 65.3(3) . . ?
B13 B7 H7C 118.9 . . ?
B8 B7 H7C 123.9 . . ?
B3 B7 H7C 114.3 . . ?
B10 B7 H7C 120.1 . . ?
Ru4 B7 H7C 112.1 . . ?
B11 B8 B13 62.3(4) . . ?
B11 B8 B7 109.2(5) . . ?
B13 B8 B7 60.1(3) . . ?
B11 B8 B3 119.0(5) . . ?
B13 B8 B3 114.4(4) . . ?
B7 B8 B3 59.7(3) . . ?
B11 B8 B5 59.0(4) . . ?
B13 B8 B5 107.7(5) . . ?
B7 B8 B5 105.4(4) . . ?
B3 B8 B5 67.1(4) . . ?
B11 B8 H8C 118.0 . . ?
B13 B8 H8C 120.1 . . ?
B7 B8 H8C 124.6 . . ?
B3 B8 H8C 113.7 . . ?
B5 B8 H8C 122.5 . . ?
C6 B9 B12 59.5(4) . . ?
C6 B9 B11 106.4(5) . . ?
B12 B9 B11 61.2(4) . . ?
C6 B9 B2 60.4(4) . . ?
B12 B9 B2 114.2(4) . . ?
B11 B9 B2 115.8(5) . . ?
C6 B9 B5 104.7(4) . . ?
B12 B9 B5 107.9(5) . . ?
B11 B9 B5 59.0(3) . . ?
B2 B9 B5 65.0(4) . . ?
C6 B9 H9C 125.2 . . ?
B12 B9 H9C 120.0 . . ?
B11 B9 H9C 120.2 . . ?
B2 B9 H9C 114.9 . . ?
B5 B9 H9C 122.8 . . ?
C6 B10 B13 106.5(4) . . ?
C6 B10 B7 114.3(5) . . ?
B13 B10 B7 59.1(4) . . ?
C6 B10 B12 57.8(3) . . ?
B13 B10 B12 58.9(4) . . ?
B7 B10 B12 108.8(5) . . ?
C6 B10 Ru4 70.2(3) . . ?
B13 B10 Ru4 119.6(4) . . ?
B7 B10 Ru4 68.0(3) . . ?
B12 B10 Ru4 120.9(4) . . ?
C6 B10 H10C 120.1 . . ?
B13 B10 H10C 122.3 . . ?
B7 B10 H10C 119.5 . . ?
B12 B10 H10C 121.2 . . ?
Ru4 B10 H10C 107.5 . . ?
B8 B11 B9 116.7(4) . . ?
B8 B11 B12 109.5(4) . . ?
B9 B11 B12 59.0(4) . . ?
B8 B11 B5 65.1(4) . . ?
B9 B11 B5 64.1(4) . . ?
B12 B11 B5 110.2(4) . . ?
B8 B11 B13 59.2(4) . . ?
B9 B11 B13 108.2(4) . . ?
B12 B11 B13 58.9(3) . . ?
B5 B11 B13 110.0(4) . . ?
B8 B11 H11C 117.4 . . ?
B9 B11 H11C 118.5 . . ?
B12 B11 H11C 122.8 . . ?
B5 B11 H11C 117.9 . . ?
B13 B11 H11C 123.4 . . ?
C16 C11 C12 118.7(6) . . ?
C16 C11 C1 120.6(5) . . ?
C12 C11 C1 120.7(5) . . ?
C13 C12 C11 121.2(5) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C6 B12 B9 58.5(3) . . ?
C6 B12 B13 108.0(4) . . ?
B9 B12 B13 110.7(5) . . ?
C6 B12 B11 104.5(4) . . ?
B9 B12 B11 59.8(4) . . ?
B13 B12 B11 61.2(4) . . ?
C6 B12 B10 58.4(3) . . ?
B9 B12 B10 106.0(4) . . ?
B13 B12 B10 60.1(4) . . ?
B11 B12 B10 105.4(4) . . ?
C6 B12 H12C 123.8 . . ?
B9 B12 H12C 121.5 . . ?
B13 B12 H12C 119.5 . . ?
B11 B12 H12C 123.3 . . ?
B10 B12 H12C 123.6 . . ?
B8 B13 B12 109.7(5) . . ?
B8 B13 B7 60.8(4) . . ?
B12 B13 B7 111.9(4) . . ?
B8 B13 B10 107.9(4) . . ?
B12 B13 B10 61.0(3) . . ?
B7 B13 B10 60.8(3) . . ?
B8 B13 B11 58.5(3) . . ?
B12 B13 B11 59.9(4) . . ?
B7 B13 B11 106.8(5) . . ?
B10 B13 B11 105.1(5) . . ?
B8 B13 H13C 121.5 . . ?
B12 B13 H13C 119.2 . . ?
B7 B13 H13C 120.1 . . ?
B10 B13 H13C 122.5 . . ?
B11 B13 H13C 124.4 . . ?
C12 C13 C14 119.9(5) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 119.4(5) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 121.0(6) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C11 C16 C15 119.8(6) . . ?
C11 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C41 C40 C45 116.2(6) . . ?
C41 C40 C47 124.7(5) . . ?
C45 C40 C47 119.1(6) . . ?
C41 C40 Ru4 69.8(4) . . ?
C45 C40 Ru4 68.9(3) . . ?
C47 C40 Ru4 131.5(5) . . ?
C42 C41 C40 122.5(5) . . ?
C42 C41 Ru4 72.2(3) . . ?
C40 C41 Ru4 73.5(4) . . ?
C42 C41 H41 118.8 . . ?
C40 C41 H41 118.8 . . ?
Ru4 C41 H41 127.7 . . ?
C41 C42 C43 120.9(6) . . ?
C41 C42 Ru4 70.9(4) . . ?
C43 C42 Ru4 73.6(3) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
Ru4 C42 H42 128.1 . . ?
C44 C43 C42 117.0(6) . . ?
C44 C43 C46 121.9(6) . . ?
C42 C43 C46 121.1(6) . . ?
C44 C43 Ru4 68.3(3) . . ?
C42 C43 Ru4 69.9(3) . . ?
C46 C43 Ru4 131.8(4) . . ?
C43 C44 C45 122.1(5) . . ?
C43 C44 Ru4 75.2(3) . . ?
C45 C44 Ru4 71.6(3) . . ?
C43 C44 H44 119.0 . . ?
C45 C44 H44 119.0 . . ?
Ru4 C44 H44 126.2 . . ?
C44 C45 C40 121.3(6) . . ?
C44 C45 Ru4 71.1(3) . . ?
C40 C45 Ru4 74.0(4) . . ?
C44 C45 H45 119.4 . . ?
C40 C45 H45 119.4 . . ?
Ru4 C45 H45 127.7 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C40 C47 C49 108.8(5) . . ?
C40 C47 C48 114.0(6) . . ?
C49 C47 C48 110.6(5) . . ?
C40 C47 H47 107.7 . . ?
C49 C47 H47 107.7 . . ?
C48 C47 H47 107.7 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C62 C61 C66 116.7(5) . . ?
C62 C61 C6 122.5(5) . . ?
C66 C61 C6 120.7(5) . . ?
C61 C62 C63 121.3(6) . . ?
C61 C62 H62 119.3 . . ?
C63 C62 H62 119.3 . . ?
C64 C63 C62 120.3(6) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C65 C64 C63 119.5(6) . . ?
C65 C64 H64 120.3 . . ?
C63 C64 H64 120.3 . . ?
C64 C65 C66 120.4(6) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C65 C66 C61 121.7(6) . . ?
C65 C66 H66 119.1 . . ?
C61 C66 H66 119.1 . . ?
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
Ru4 C1 2.170(5) . ?
Ru4 C44 2.212(5) . ?
Ru4 C45 2.218(5) . ?
Ru4 C41 2.235(5) . ?
Ru4 B10 2.241(6) . ?
Ru4 C42 2.253(7) . ?
Ru4 B2 2.271(7) . ?
Ru4 C40 2.285(7) . ?
Ru4 B7 2.287(7) . ?
Ru4 C43 2.301(6) . ?
Ru4 C6 2.312(6) . ?
Ru4 B3 2.343(6) . ?
C1 C11 1.514(8) . ?
C1 B2 1.549(9) . ?
C1 B3 1.552(8) . ?
C1 B5 1.766(8) . ?
B2 C6 1.754(10) . ?
B2 B9 1.799(10) . ?
B2 B5 1.981(10) . ?
B2 H2C 1.1200 . ?
B3 B7 1.783(10) . ?
B3 B8 1.804(9) . ?
B3 B5 2.051(9) . ?
B3 H3C 1.1200 . ?
B5 B11 1.797(9) . ?
B5 B9 1.886(9) . ?
B5 B8 1.903(9) . ?
B5 H5C 1.05(7) . ?
C6 C61 1.536(8) . ?
C6 B9 1.681(8) . ?
C6 B12 1.699(8) . ?
C6 B10 1.709(9) . ?
B7 B13 1.768(9) . ?
B7 B8 1.781(9) . ?
B7 B10 1.798(9) . ?
B7 H7C 1.1200 . ?
B8 B11 1.736(9) . ?
B8 B13 1.749(9) . ?
B8 H8C 1.1200 . ?
B9 B12 1.740(9) . ?
B9 B11 1.755(9) . ?
B9 H9C 1.1200 . ?
B10 B13 1.785(9) . ?
B10 B12 1.801(8) . ?
B10 H10C 1.1200 . ?
B11 B12 1.780(8) . ?
B11 B13 1.804(9) . ?
B11 H11C 1.1200 . ?
C11 C16 1.394(8) . ?
C11 C12 1.396(8) . ?
C12 C13 1.391(8) . ?
C12 H12 0.9500 . ?
B12 B13 1.763(9) . ?
B12 H12C 1.1200 . ?
B13 H13C 1.1200 . ?
C13 C14 1.399(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.369(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.413(10) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C40 C41 1.423(10) . ?
C40 C45 1.431(9) . ?
C40 C47 1.501(10) . ?
C41 C42 1.419(10) . ?
C41 H41 0.9500 . ?
C42 C43 1.424(10) . ?
C42 H42 0.9500 . ?
C43 C44 1.417(9) . ?
C43 C46 1.504(9) . ?
C44 C45 1.418(9) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C49 1.534(8) . ?
C47 C48 1.538(9) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C61 C62 1.394(8) . ?
C61 C66 1.402(8) . ?
C62 C63 1.396(9) . ?
C62 H62 0.9500 . ?
C63 C64 1.384(10) . ?
C63 H63 0.9500 . ?
C64 C65 1.368(9) . ?
C64 H64 0.9500 . ?
C65 C66 1.390(8) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
