#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:44:04 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178913 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/42/4114209.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_4114209
loop_
_publ_author_name
'Oscar Tutusaus'
'Clara Viñas'
'Rosario Núñez'
'Francesc Teixidor'
'Albert Demonceau'
'Sébastien Delfosse'
'Alfred F. Noels'
'Ignasi Mata'
'Elies Molins'
_publ_contact_author             'I. Mata'
_publ_contact_author_email       ignasi@icmab.es
_publ_section_title
;
 The Modulating Possibilities of Dicarbollide Clusters: Optimizing the
 Kharasch Catalysts
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11830
_journal_page_last               11831
_journal_paper_doi               10.1021/ja036342x
_journal_volume                  125
_journal_year                    2003
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C41 H49 B9 Cl2 P2 Ru1 S1'
_chemical_formula_structural     'C41 H49 B9 Cl2 P2 Ru1 S1'
_chemical_formula_sum            'C41 H49 B9 Cl2 P2 Ru S'
_chemical_formula_weight         905.06
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_creation_date             2001-07-27T15:36:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                97.31
_cell_angle_beta                 97.65
_cell_angle_gamma                100.65
_cell_formula_units_Z            2
_cell_length_a                   11.483
_cell_length_b                   12.888
_cell_length_c                   15.22
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     2167.128
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_orient_matrix_type
;
  x-axis points to radiation source
  the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      0.41497E-1
_diffrn_orient_matrix_UB_12      -0.11596E-1
_diffrn_orient_matrix_UB_13      -0.53073E-1
_diffrn_orient_matrix_UB_21      0.49831E-1
_diffrn_orient_matrix_UB_22      -0.43266E-1
_diffrn_orient_matrix_UB_23      0.32783E-1
_diffrn_orient_matrix_UB_31      -0.62085E-1
_diffrn_orient_matrix_UB_32      -0.0662
_diffrn_orient_matrix_UB_33      -0.24755E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_unetI/netI     0.3183
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9123
_diffrn_reflns_theta_full        26.24
_diffrn_reflns_theta_max         26.24
_diffrn_reflns_theta_min         3.42
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 52
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  0.9577
_exptl_absorpt_correction_T_min  0.6972
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
        Number of psi-scan sets used was   7
        Theta correction was applied.
        Averaged transmission function was used.
        No Fourier smoothing was applied.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       prism
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.542
_refine_diff_density_min         -1.588
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.96
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         8721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.96
_refine_ls_R_factor_all          0.2209
_refine_ls_R_factor_gt           0.082
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1809
_refine_ls_wR_factor_ref         0.2315
_reflns_number_gt                3420
_reflns_number_total             8721
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja036342xsi20030826_123555.cif
_cod_data_source_block           tex3
_cod_original_cell_volume        2167.1
_cod_database_code               4114209
#BEGIN Tags that were not found in dictionaries:
_exptl_absorpt_factor_mur        0.036
_exptl_absorpt_correction_t_ave  0.8398
_diffrn_standards_decay_corr_max 1
_diffrn_standards_decay_corr_min 1
#END Tags that were not found in dictionaries
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
Ru3 Ru 0.78043(8) 0.70394(7) 0.75270(6) 0.0295(3) Uani 1 1 d .
H H 0.850(8) 0.822(7) 0.749(6) 0.044 Uiso 1 1 d .
P1 P 0.6728(2) 0.7708(2) 0.64057(17) 0.0329(6) Uani 1 1 d .
P2 P 0.6955(2) 0.7753(2) 0.86847(17) 0.0319(6) Uani 1 1 d .
S S 1.0362(2) 0.7480(2) 0.90918(17) 0.0416(7) Uani 1 1 d .
C1 C 0.7191(8) 0.5204(8) 0.7220(6) 0.038(3) Uani 1 1 d .
H1 H 0.6205 0.5034 0.7059 0.046 Uiso 1 1 calc R
C2 C 0.8021(9) 0.5669(7) 0.6548(7) 0.035(2) Uani 1 1 d .
H2 H 0.7585 0.5862 0.5918 0.042 Uiso 1 1 calc R
C1S C 1.1457(11) 0.8071(10) 0.8485(8) 0.069(4) Uani 1 1 d .
H1A H 1.203 0.863 0.888 0.104 Uiso 1 1 calc R
H1B H 1.1073 0.8366 0.8005 0.104 Uiso 1 1 calc R
H1C H 1.1861 0.7539 0.8243 0.104 Uiso 1 1 calc R
C2S C 1.1291(12) 0.6818(11) 0.9780(9) 0.081(5) Uani 1 1 d .
H2A H 1.154 0.6268 0.9408 0.122 Uiso 1 1 calc R
H2B H 1.0843 0.6505 1.0205 0.122 Uiso 1 1 calc R
H2C H 1.1985 0.7327 1.0096 0.122 Uiso 1 1 calc R
C11 C 0.6976(10) 0.9145(7) 0.6311(6) 0.041(3) Uani 1 1 d .
C12 C 0.6063(12) 0.9657(10) 0.6003(8) 0.065(4) Uani 1 1 d .
H12 H 0.5269 0.9289 0.5865 0.078 Uiso 1 1 calc R
C13 C 0.6375(15) 1.0734(11) 0.5910(9) 0.080(5) Uani 1 1 d .
H13 H 0.5778 1.1096 0.5728 0.097 Uiso 1 1 calc R
C14 C 0.7549(17) 1.1261(9) 0.6085(9) 0.091(6) Uani 1 1 d .
H14 H 0.7737 1.1979 0.6024 0.109 Uiso 1 1 calc R
C15 C 0.8430(14) 1.0770(9) 0.6342(9) 0.076(4) Uani 1 1 d .
H15 H 0.9227 1.1126 0.6418 0.092 Uiso 1 1 calc R
C16 C 0.8151(12) 0.9725(10) 0.6495(7) 0.065(4) Uani 1 1 d .
H16 H 0.8761 0.9404 0.6726 0.079 Uiso 1 1 calc R
C21 C 0.5099(9) 0.7220(8) 0.6266(6) 0.038(3) Uani 1 1 d .
C22 C 0.4672(10) 0.6154(8) 0.5892(6) 0.038(3) Uani 1 1 d .
H22 H 0.519 0.5741 0.568 0.046 Uiso 1 1 calc R
C23 C 0.3462(11) 0.5712(11) 0.5838(7) 0.057(3) Uani 1 1 d .
H23 H 0.3168 0.5011 0.5556 0.068 Uiso 1 1 calc R
C24 C 0.2698(12) 0.6274(14) 0.6185(9) 0.080(5) Uani 1 1 d .
H24 H 0.1891 0.5961 0.6142 0.096 Uiso 1 1 calc R
C25 C 0.3124(12) 0.7310(14) 0.6599(9) 0.077(5) Uani 1 1 d .
H25 H 0.2597 0.7694 0.6836 0.093 Uiso 1 1 calc R
C26 C 0.4342(10) 0.7803(11) 0.6674(7) 0.056(3) Uani 1 1 d .
H26 H 0.4635 0.8492 0.6983 0.067 Uiso 1 1 calc R
C31 C 0.7031(9) 0.7339(8) 0.5237(6) 0.034(2) Uani 1 1 d .
C32 C 0.8152(10) 0.7298(8) 0.5078(6) 0.042(3) Uani 1 1 d .
H32 H 0.8774 0.7404 0.5559 0.051 Uiso 1 1 calc R
C33 C 0.8384(12) 0.7105(10) 0.4228(9) 0.064(4) Uani 1 1 d .
H33 H 0.9165 0.7087 0.4135 0.077 Uiso 1 1 calc R
C34 C 0.7485(16) 0.6935(11) 0.3504(8) 0.077(5) Uani 1 1 d .
H34 H 0.7649 0.6775 0.2925 0.093 Uiso 1 1 calc R
C35 C 0.6375(14) 0.7000(11) 0.3635(8) 0.069(4) Uani 1 1 d .
H35 H 0.5775 0.6918 0.3142 0.083 Uiso 1 1 calc R
C36 C 0.6093(11) 0.7188(9) 0.4498(7) 0.053(3) Uani 1 1 d .
H36 H 0.5312 0.7213 0.4586 0.064 Uiso 1 1 calc R
C41 C 0.6424(9) 0.9019(8) 0.8633(6) 0.032(2) Uani 1 1 d .
C42 C 0.7192(10) 0.9865(8) 0.8403(6) 0.040(3) Uani 1 1 d .
H42 H 0.7939 0.9784 0.8265 0.048 Uiso 1 1 calc R
C43 C 0.6846(12) 1.0821(9) 0.8379(7) 0.057(3) Uani 1 1 d .
H43 H 0.7351 1.1381 0.8203 0.068 Uiso 1 1 calc R
C44 C 0.5789(15) 1.0967(12) 0.8604(9) 0.074(4) Uani 1 1 d .
H44 H 0.5575 1.1628 0.8598 0.089 Uiso 1 1 calc R
C45 C 0.5022(13) 1.0131(11) 0.8845(9) 0.066(4) Uani 1 1 d .
H45 H 0.4284 1.0232 0.8986 0.079 Uiso 1 1 calc R
C46 C 0.5327(10) 0.9157(10) 0.8882(7) 0.051(3) Uani 1 1 d .
H46 H 0.4819 0.8605 0.9066 0.061 Uiso 1 1 calc R
C51 C 0.7922(9) 0.8077(8) 0.9793(6) 0.036(2) Uani 1 1 d .
C52 C 0.8537(10) 0.9100(9) 1.0147(7) 0.054(3) Uani 1 1 d .
H52 H 0.8411 0.9668 0.9852 0.065 Uiso 1 1 calc R
C53 C 0.9352(13) 0.9287(12) 1.0952(9) 0.079(4) Uani 1 1 d .
H53 H 0.9772 0.9979 1.1177 0.095 Uiso 1 1 calc R
C54 C 0.9538(12) 0.8473(12) 1.1408(8) 0.079(4) Uani 1 1 d .
H54 H 1.0085 0.8612 1.1938 0.094 Uiso 1 1 calc R
C55 C 0.8930(11) 0.7470(11) 1.1093(7) 0.061(4) Uani 1 1 d .
H55 H 0.9033 0.6911 1.1406 0.073 Uiso 1 1 calc R
C56 C 0.8134(10) 0.7289(9) 1.0277(7) 0.045(3) Uani 1 1 d .
H56 H 0.7729 0.6592 1.0054 0.054 Uiso 1 1 calc R
C61 C 0.5631(8) 0.6895(8) 0.8976(6) 0.036(2) Uani 1 1 d .
C62 C 0.5309(9) 0.6925(9) 0.9811(7) 0.043(3) Uani 1 1 d .
H62 H 0.5777 0.7434 1.0273 0.052 Uiso 1 1 calc R
C63 C 0.4324(11) 0.6240(10) 1.0013(9) 0.059(3) Uani 1 1 d .
H63 H 0.416 0.6267 1.0596 0.071 Uiso 1 1 calc R
C64 C 0.3589(10) 0.5506(10) 0.9301(9) 0.057(3) Uani 1 1 d .
H64 H 0.291 0.5045 0.9398 0.069 Uiso 1 1 calc R
C65 C 0.3896(9) 0.5488(9) 0.8468(9) 0.054(3) Uani 1 1 d .
H65 H 0.3403 0.5005 0.7999 0.065 Uiso 1 1 calc R
C66 C 0.4882(9) 0.6132(8) 0.8275(8) 0.045(3) Uani 1 1 d .
H66 H 0.5061 0.6073 0.7695 0.054 Uiso 1 1 calc R
B4 B 0.7854(11) 0.5677(9) 0.8261(7) 0.035(3) Uani 1 1 d .
H4 H 0.7366 0.5852 0.8819 0.042 Uiso 1 1 calc R
B5 B 0.7774(13) 0.4306(10) 0.7766(9) 0.050(4) Uani 1 1 d .
H5 H 0.7247 0.3626 0.8005 0.06 Uiso 1 1 calc R
B6 B 0.7862(12) 0.4317(9) 0.6617(9) 0.049(4) Uani 1 1 d .
H6 H 0.7394 0.3649 0.6091 0.059 Uiso 1 1 calc R
B7 B 0.9395(11) 0.6413(10) 0.7033(8) 0.041(3) Uani 1 1 d .
H7 H 0.9945 0.7052 0.6763 0.049 Uiso 1 1 calc R
B8 B 0.9309(11) 0.6378(10) 0.8185(9) 0.046(3) Uani 1 1 d .
B9 B 0.9153(11) 0.5036(9) 0.8381(8) 0.039(3) Uani 1 1 d .
H9B H 0.9524 0.4827 0.9024 0.046 Uiso 1 1 calc R
B10 B 0.9129(12) 0.4244(10) 0.7343(8) 0.046(3) Uani 1 1 d .
H10 H 0.9496 0.3513 0.73 0.055 Uiso 1 1 calc R
B11 B 0.9256(11) 0.5088(9) 0.6524(8) 0.039(3) Uani 1 1 d .
H11B H 0.9684 0.4922 0.5931 0.047 Uiso 1 1 calc R
B12 B 1.0067(12) 0.5496(10) 0.7619(9) 0.050(4) Uani 1 1 d .
H12B H 1.1047 0.5582 0.7766 0.061 Uiso 1 1 calc R
C3 C 0.7836(16) 0.9843(15) 0.3975(11) 0.127(7) Uani 1 1 d .
H3A H 0.8093 0.9186 0.4075 0.152 Uiso 1 1 calc R
H3B H 0.7376 1.0021 0.4441 0.152 Uiso 1 1 calc R
Cl1 Cl 0.6932(7) 0.9617(5) 0.2979(4) 0.192(3) Uani 1 1 d .
Cl2 Cl 0.9072(5) 1.0827(6) 0.4082(5) 0.177(3) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
3 -6 -2
-2 -5 4
5 -1 5
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
B4 Ru3 C2 73.0(4) y
B4 Ru3 B8 47.0(5) y
C2 Ru3 B8 73.5(4) y
B4 Ru3 P2 85.8(3) y
C2 Ru3 P2 152.0(3) y
B8 Ru3 P2 105.3(4) y
B4 Ru3 B7 79.1(5) y
C2 Ru3 B7 44.1(4) y
B8 Ru3 B7 45.9(5) y
P2 Ru3 B7 149.5(3) y
B4 Ru3 C1 42.9(4) y
C2 Ru3 C1 40.9(4) y
B8 Ru3 C1 74.0(4) y
P2 Ru3 C1 111.3(3) y
B7 Ru3 C1 74.3(4) y
B4 Ru3 P1 145.3(3) y
C2 Ru3 P1 91.5(3) y
B8 Ru3 P1 157.0(4) y
P2 Ru3 P1 96.12(10) y
B7 Ru3 P1 111.4(3) y
C1 Ru3 P1 106.2(2) y
C21 P1 C11 106.8(5) y
C21 P1 C31 101.5(4) y
C11 P1 C31 92.2(4) y
C21 P1 Ru3 113.7(3) y
C11 P1 Ru3 122.8(3) y
C31 P1 Ru3 116.0(3) y
C51 P2 C61 99.6(5) y
C51 P2 C41 100.3(4) y
C61 P2 C41 101.2(5) y
C51 P2 Ru3 115.5(3) y
C61 P2 Ru3 116.8(3) y
C41 P2 Ru3 120.1(3) y
C1S S C2S 98.6(7) y
C1S S B8 103.0(6) y
C2S S B8 107.1(6) y
C2 C1 B4 109.2(8) y
C2 C1 B5 111.9(9) y
B4 C1 B5 65.7(7) y
C2 C1 B6 63.0(7) y
B4 C1 B6 116.2(8) y
B5 C1 B6 62.2(7) y
C2 C1 Ru3 67.1(5) y
B4 C1 Ru3 65.2(5) y
B5 C1 Ru3 126.5(6) y
B6 C1 Ru3 126.9(7) y
C1 C2 B7 115.6(8) y
C1 C2 B11 111.9(8) y
B7 C2 B11 61.5(7) y
C1 C2 B6 62.5(7) y
B7 C2 B6 113.8(8) y
B11 C2 B6 60.9(7) y
C1 C2 Ru3 72.1(5) y
B7 C2 Ru3 70.1(5) y
B11 C2 Ru3 127.8(6) y
B6 C2 Ru3 131.1(7) y
C16 C11 C12 118.5(11) ?
C16 C11 P1 117.6(9) y
C12 C11 P1 123.7(9) y
C11 C12 C13 118.4(12) ?
C14 C13 C12 120.6(12) ?
C15 C14 C13 121.5(12) ?
C14 C15 C16 119.4(14) ?
C15 C16 C11 121.3(13) ?
C22 C21 C26 120.0(10) ?
C22 C21 P1 116.4(8) y
C26 C21 P1 122.4(8) y
C23 C22 C21 119.2(11) ?
C24 C23 C22 121.8(12) ?
C23 C24 C25 119.4(12) ?
C24 C25 C26 121.4(12) ?
C21 C26 C25 117.8(12) ?
C32 C31 C36 118.9(9) ?
C32 C31 P1 121.1(7) y
C36 C31 P1 119.8(8) y
C31 C32 C33 121.1(11) ?
C32 C33 C34 121.0(13) ?
C35 C34 C33 119.5(12) ?
C34 C35 C36 121.4(13) ?
C35 C36 C31 118.1(12) ?
C42 C41 C46 120.2(10) ?
C42 C41 P2 117.7(7) y
C46 C41 P2 122.0(8) y
C43 C42 C41 119.5(11) ?
C44 C43 C42 121.2(13) ?
C43 C44 C45 119.7(12) ?
C46 C45 C44 121.4(13) ?
C45 C46 C41 117.9(12) ?
C56 C51 C52 116.3(10) ?
C56 C51 P2 120.9(8) y
C52 C51 P2 122.6(9) y
C51 C52 C53 120.3(12) ?
C54 C53 C52 121.2(13) ?
C55 C54 C53 120.0(11) ?
C54 C55 C56 118.3(12) ?
C51 C56 C55 123.8(11) ?
C62 C61 C66 116.9(10) ?
C62 C61 P2 125.7(8) y
C66 C61 P2 117.4(7) y
C61 C62 C63 124.1(11) ?
C62 C63 C64 117.5(11) ?
C65 C64 C63 118.3(11) ?
C64 C65 C66 124.1(11) ?
C65 C66 C61 118.9(11) ?
C1 B4 B8 106.0(8) y
C1 B4 B5 58.3(6) y
B8 B4 B5 105.8(9) y
C1 B4 B9 103.1(8) y
B8 B4 B9 58.9(7) y
B5 B4 B9 57.7(6) y
C1 B4 Ru3 72.0(6) y
B8 B4 Ru3 67.6(6) y
B5 B4 Ru3 126.0(7) y
B9 B4 Ru3 122.4(7) y
C1 B5 B9 104.6(8) y
C1 B5 B6 60.0(7) y
B9 B5 B6 107.3(10) y
C1 B5 B10 104.3(9) y
B9 B5 B10 59.9(7) y
B6 B5 B10 58.6(7) y
C1 B5 B4 56.1(6) y
B9 B5 B4 61.8(6) y
B6 B5 B4 106.6(8) y
B10 B5 B4 107.9(9) y
C1 B6 B10 104.5(8) y
C1 B6 C2 54.5(6) y
B10 B6 C2 104.1(8) y
C1 B6 B11 103.9(8) y
B10 B6 B11 60.6(7) y
C2 B6 B11 59.2(7) y
C1 B6 B5 57.9(7) y
B10 B6 B5 60.9(8) y
C2 B6 B5 101.8(7) y
B11 B6 B5 108.8(9) y
C2 B7 B11 59.8(6) y
C2 B7 B8 100.6(8) y
B11 B7 B8 106.7(9) y
C2 B7 B12 103.1(8) y
B11 B7 B12 59.6(7) y
B8 B7 B12 59.3(7) y
C2 B7 Ru3 65.8(5) y
B11 B7 Ru3 122.2(7) y
B8 B7 Ru3 65.1(6) y
B12 B7 Ru3 119.8(8) y
B12 B8 B4 109.1(9) y
B12 B8 B9 59.4(7) y
B4 B8 B9 62.3(7) y
B12 B8 B7 60.8(7) y
B4 B8 B7 108.0(8) y
B9 B8 B7 108.9(8) y
B12 B8 S 113.8(8) y
B4 B8 S 126.9(8) y
B9 B8 S 117.4(8) y
B7 B8 S 119.4(8) y
B12 B8 Ru3 124.6(8) y
B4 B8 Ru3 65.4(5) y
B9 B8 Ru3 123.6(7) y
B7 B8 Ru3 69.0(6) y
S B8 Ru3 109.9(6) y
B12 B9 B5 108.1(9) y
B12 B9 B10 59.1(7) y
B5 B9 B10 60.4(7) y
B12 B9 B8 60.0(7) y
B5 B9 B8 108.0(9) y
B10 B9 B8 106.9(9) y
B12 B9 B4 106.8(9) y
B5 B9 B4 60.5(7) y
B10 B9 B4 107.3(8) y
B8 B9 B4 58.8(7) y
B6 B10 B12 109.5(9) y
B6 B10 B11 60.4(7) y
B12 B10 B11 60.6(7) y
B6 B10 B9 108.8(9) y
B12 B10 B9 60.1(7) y
B11 B10 B9 108.3(9) y
B6 B10 B5 60.6(7) y
B12 B10 B5 108.4(9) y
B11 B10 B5 108.3(9) y
B9 B10 B5 59.8(7) y
C2 B11 B7 58.7(6) y
C2 B11 B6 59.9(7) y
B7 B11 B6 110.5(8) y
C2 B11 B10 103.4(9) y
B7 B11 B10 109.1(9) y
B6 B11 B10 59.0(7) y
C2 B11 B12 103.5(8) y
B7 B11 B12 61.3(7) y
B6 B11 B12 107.2(10) y
B10 B11 B12 59.0(7) y
B10 B12 B9 60.8(8) y
B10 B12 B11 60.4(7) y
B9 B12 B11 108.6(10) y
B10 B12 B8 108.7(10) y
B9 B12 B8 60.6(7) y
B11 B12 B8 106.8(8) y
B10 B12 B7 108.5(9) y
B9 B12 B7 109.1(9) y
B11 B12 B7 59.1(7) y
B8 B12 B7 59.9(7) y
Cl1 C3 Cl2 115.2(10) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ru3 B4 2.203(11) y
Ru3 C2 2.234(9) y
Ru3 B8 2.239(13) y
Ru3 P2 2.298(3) y
Ru3 B7 2.304(12) y
Ru3 C1 2.307(10) y
Ru3 P1 2.321(3) y
P1 C21 1.835(10) y
P1 C11 1.849(10) y
P1 C31 1.877(9) y
P2 C51 1.844(10) y
P2 C61 1.848(10) y
P2 C41 1.850(10) y
S C1S 1.774(12) y
S C2S 1.797(12) y
S B8 1.951(12) y
C1 C2 1.587(14) y
C1 B4 1.651(14) y
C1 B5 1.692(16) y
C1 B6 1.730(15) y
C2 B7 1.705(15) y
C2 B11 1.725(15) y
C2 B6 1.737(15) y
C11 C16 1.389(15) ?
C11 C12 1.398(14) ?
C12 C13 1.399(17) ?
C13 C14 1.37(2) ?
C14 C15 1.331(19) ?
C15 C16 1.381(16) ?
C21 C22 1.389(13) ?
C21 C26 1.405(14) ?
C22 C23 1.388(14) ?
C23 C24 1.354(18) ?
C24 C25 1.37(2) ?
C25 C26 1.408(17) ?
C31 C32 1.350(14) ?
C31 C36 1.416(13) ?
C32 C33 1.357(14) ?
C33 C34 1.372(18) ?
C34 C35 1.332(19) ?
C35 C36 1.396(16) ?
C41 C42 1.384(14) ?
C41 C46 1.398(14) ?
C42 C43 1.366(14) ?
C43 C44 1.343(17) ?
C44 C45 1.380(19) ?
C45 C46 1.370(16) ?
C51 C56 1.367(14) ?
C51 C52 1.378(14) ?
C52 C53 1.403(15) ?
C53 C54 1.363(18) ?
C54 C55 1.345(17) ?
C55 C56 1.406(14) ?
C61 C62 1.367(13) ?
C61 C66 1.422(13) ?
C62 C63 1.395(15) ?
C63 C64 1.408(17) ?
C64 C65 1.360(16) ?
C65 C66 1.363(14) ?
B4 B8 1.773(18) y
B4 B5 1.813(16) y
B4 B9 1.835(16) y
B5 B9 1.761(17) y
B5 B6 1.766(19) y
B5 B10 1.772(19) y
B6 B10 1.730(18) y
B6 B11 1.755(19) y
B7 B11 1.753(16) y
B7 B8 1.774(18) y
B7 B12 1.791(18) y
B8 B12 1.763(17) y
B8 B9 1.773(17) y
B9 B12 1.75(2) y
B9 B10 1.763(17) y
B10 B12 1.734(19) y
B10 B11 1.759(18) y
B11 B12 1.762(17) y
C3 Cl1 1.678(16) ?
C3 Cl2 1.694(16) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
S B8 Ru3 P1 104.5(8) y
S B8 Ru3 P2 -53.4(7) y
S B8 Ru3 H 37(3) y
C1S S B8 B7 -15.0(10) y
C1S S B8 B4 -165.1(10) y
C2S S B8 B7 -118.4(9) y
C2S S B8 B4 91.5(11) y
