#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/58/4325869.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_4325869
loop_
_publ_author_name
'Ivan D. Grishin'
'Dmitrii I. D'yachihin'
'Alexander V. Piskunov'
'Fedor M. Dolgushin'
'Alexander F. Smol'yakov'
'Mikhail M. Il'in'
'Vadim A. Davankov'
'Igor T. Chizhevsky'
'Dmitry F. Grishin'
_publ_section_title
;
 Carborane Complexes of Ruthenium(III): Studies on Thermal Reaction
 Chemistry and the Catalyst Design for Atom Transfer Radical
 Polymerization of Methyl Methacrylate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7574
_journal_page_last               7585
_journal_paper_doi               10.1021/ic200487w
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety
'C30 H39 B9 Cl P2 Ru, 0.3(C7 H16), 0.2(C6 H14)'
_chemical_formula_sum            'C33.3 H46.6 B9 Cl P2 Ru'
_chemical_formula_weight         742.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.7650(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.4511(5)
_cell_length_b                   18.6812(7)
_cell_length_c                   30.6394(12)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     7126.1(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_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  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            42314
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       prism
_exptl_crystal_F_000             3059
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.039
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         9476
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0325
_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)+(0.0313P)²+12.8394P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0740
_reflns_number_gt                7917
_reflns_number_total             9476
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200487w_si_002_2.cif
_cod_data_source_block           ot
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C33.30 H46.60 B9 Cl P2 Ru'
_cod_database_code               4325869
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Ru3 Ru 0.487753(11) 0.753630(8) 0.143346(4) 0.01114(4) Uani 1 1 d . . .
Cl1 Cl 0.60768(4) 0.70616(3) 0.196684(15) 0.01788(9) Uani 1 1 d . . .
P1 P 0.61917(4) 0.76397(3) 0.089225(16) 0.01473(10) Uani 1 1 d . . .
P2 P 0.44826(4) 0.63353(3) 0.122986(15) 0.01284(9) Uani 1 1 d . . .
C1 C 0.35768(15) 0.78218(10) 0.19053(6) 0.0147(4) Uani 1 1 d . . .
H1C H 0.3624(19) 0.7470(12) 0.2109(8) 0.015(6) Uiso 1 1 d . . .
C2 C 0.45369(16) 0.84045(10) 0.19051(6) 0.0151(4) Uani 1 1 d . . .
H2C H 0.506(2) 0.8350(13) 0.2113(8) 0.021(6) Uiso 1 1 d . . .
C13 C 0.66577(17) 0.68122(11) 0.06335(6) 0.0193(4) Uani 1 1 d . . .
H13A H 0.6042 0.6587 0.0478 0.023 Uiso 1 1 calc R . .
H13B H 0.7199 0.6938 0.0412 0.023 Uiso 1 1 calc R . .
C14 C 0.71528(17) 0.62597(12) 0.09486(7) 0.0227(4) Uani 1 1 d . . .
H14A H 0.7865 0.6115 0.0839 0.027 Uiso 1 1 calc R . .
H14B H 0.7263 0.6486 0.1238 0.027 Uiso 1 1 calc R . .
C15 C 0.64597(17) 0.55953(11) 0.10016(7) 0.0215(4) Uani 1 1 d . . .
H15A H 0.6928 0.5195 0.1097 0.026 Uiso 1 1 calc R . .
H15B H 0.6152 0.5467 0.0712 0.026 Uiso 1 1 calc R . .
C16 C 0.55432(17) 0.56619(10) 0.13232(6) 0.0179(4) Uani 1 1 d . . .
H16A H 0.5866 0.5757 0.1614 0.022 Uiso 1 1 calc R . .
H16B H 0.5189 0.5188 0.1340 0.022 Uiso 1 1 calc R . .
C17 C 0.74507(16) 0.80553(11) 0.10817(7) 0.0188(4) Uani 1 1 d . . .
C18 C 0.75795(17) 0.83426(11) 0.14998(7) 0.0222(4) Uani 1 1 d . . .
H18A H 0.7003 0.8321 0.1699 0.027 Uiso 1 1 calc R . .
C19 C 0.85454(17) 0.86604(12) 0.16267(8) 0.0263(5) Uani 1 1 d . . .
H19A H 0.8624 0.8858 0.1911 0.032 Uiso 1 1 calc R . .
C20 C 0.93917(18) 0.86878(12) 0.13382(8) 0.0281(5) Uani 1 1 d . . .
H20A H 1.0056 0.8896 0.1427 0.034 Uiso 1 1 calc R . .
C21 C 0.92704(18) 0.84127(13) 0.09218(8) 0.0288(5) Uani 1 1 d . . .
H21A H 0.9849 0.8437 0.0723 0.035 Uiso 1 1 calc R . .
C22 C 0.83093(17) 0.81013(12) 0.07933(7) 0.0241(4) Uani 1 1 d . . .
H22A H 0.8231 0.7917 0.0506 0.029 Uiso 1 1 calc R . .
C23 C 0.58645(16) 0.81791(11) 0.04086(6) 0.0174(4) Uani 1 1 d . . .
C24 C 0.61551(17) 0.89003(11) 0.03846(7) 0.0223(4) Uani 1 1 d . . .
H24A H 0.6546 0.9116 0.0618 0.027 Uiso 1 1 calc R . .
C25 C 0.58727(19) 0.93011(12) 0.00191(8) 0.0275(5) Uani 1 1 d . . .
H25A H 0.6077 0.9790 0.0004 0.033 Uiso 1 1 calc R . .
C26 C 0.52994(19) 0.89983(13) -0.03222(7) 0.0289(5) Uani 1 1 d . . .
H26A H 0.5099 0.9280 -0.0568 0.035 Uiso 1 1 calc R . .
C27 C 0.50169(19) 0.82820(13) -0.03044(7) 0.0268(5) Uani 1 1 d . . .
H27A H 0.4630 0.8070 -0.0540 0.032 Uiso 1 1 calc R . .
C28 C 0.52997(17) 0.78743(12) 0.00580(7) 0.0217(4) Uani 1 1 d . . .
H28A H 0.5107 0.7383 0.0068 0.026 Uiso 1 1 calc R . .
C29 C 0.39360(16) 0.61163(10) 0.06921(6) 0.0151(4) Uani 1 1 d . . .
C30 C 0.34721(17) 0.66410(10) 0.04288(6) 0.0181(4) Uani 1 1 d . . .
H30A H 0.3476 0.7126 0.0523 0.022 Uiso 1 1 calc R . .
C31 C 0.30039(19) 0.64618(12) 0.00299(7) 0.0242(4) Uani 1 1 d . . .
H31A H 0.2691 0.6824 -0.0149 0.029 Uiso 1 1 calc R . .
C32 C 0.29925(19) 0.57541(12) -0.01087(7) 0.0247(5) Uani 1 1 d . . .
H32A H 0.2673 0.5632 -0.0382 0.030 Uiso 1 1 calc R . .
C33 C 0.34456(19) 0.52283(11) 0.01512(7) 0.0245(5) Uani 1 1 d . . .
H33A H 0.3435 0.4744 0.0057 0.029 Uiso 1 1 calc R . .
C34 C 0.39170(18) 0.54043(11) 0.05498(6) 0.0210(4) Uani 1 1 d . . .
H34A H 0.4228 0.5040 0.0727 0.025 Uiso 1 1 calc R . .
C35 C 0.34788(17) 0.59564(10) 0.15963(6) 0.0171(4) Uani 1 1 d . . .
C36 C 0.25042(18) 0.56863(11) 0.14448(7) 0.0223(4) Uani 1 1 d . . .
H36A H 0.2322 0.5721 0.1143 0.027 Uiso 1 1 calc R . .
C37 C 0.17951(19) 0.53669(12) 0.17305(8) 0.0287(5) Uani 1 1 d . . .
H37A H 0.1131 0.5183 0.1623 0.034 Uiso 1 1 calc R . .
C38 C 0.2047(2) 0.53150(12) 0.21691(8) 0.0320(5) Uani 1 1 d . . .
H38A H 0.1560 0.5093 0.2363 0.038 Uiso 1 1 calc R . .
C39 C 0.3007(2) 0.55863(13) 0.23253(7) 0.0319(5) Uani 1 1 d . . .
H39A H 0.3179 0.5553 0.2628 0.038 Uiso 1 1 calc R . .
C40 C 0.37262(19) 0.59095(12) 0.20416(7) 0.0246(5) Uani 1 1 d . . .
H40A H 0.4385 0.6098 0.2151 0.030 Uiso 1 1 calc R . .
B4 B 0.30868(17) 0.76877(12) 0.13849(7) 0.0155(4) Uani 1 1 d . . .
H4B H 0.2651(19) 0.7223(13) 0.1301(8) 0.020(6) Uiso 1 1 d . . .
B5 B 0.23827(18) 0.82042(13) 0.17901(7) 0.0183(4) Uani 1 1 d . . .
H5B H 0.1659(19) 0.7983(13) 0.1934(8) 0.023(6) Uiso 1 1 d . . .
B6 B 0.33337(19) 0.86440(13) 0.21291(7) 0.0180(4) Uani 1 1 d . . .
H6B H 0.3283(18) 0.8698(12) 0.2479(7) 0.018(6) Uiso 1 1 d . . .
B7 B 0.47878(18) 0.87319(11) 0.13939(7) 0.0143(4) Uani 1 1 d . . .
H7B H 0.5537(18) 0.8963(12) 0.1314(7) 0.018(6) Uiso 1 1 d . . .
B8 B 0.38047(17) 0.82920(11) 0.10421(7) 0.0135(4) Uani 1 1 d . . .
H8B H 0.3828(17) 0.8262(11) 0.0699(7) 0.011(5) Uiso 1 1 d . . .
B9 B 0.25164(18) 0.85410(12) 0.12521(7) 0.0165(4) Uani 1 1 d . . .
H9B H 0.181(2) 0.8582(13) 0.1025(8) 0.026(7) Uiso 1 1 d . . .
B10 B 0.26730(19) 0.91251(12) 0.17061(7) 0.0178(4) Uani 1 1 d . . .
H10B H 0.2119(18) 0.9536(12) 0.1788(7) 0.017(6) Uiso 1 1 d . . .
B11 B 0.40727(19) 0.92392(12) 0.18002(7) 0.0175(4) Uani 1 1 d . . .
H11B H 0.4481(18) 0.9669(12) 0.1954(7) 0.018(6) Uiso 1 1 d . . .
B12 B 0.35718(18) 0.91812(12) 0.12582(7) 0.0158(4) Uani 1 1 d . . .
H12B H 0.3611(19) 0.9633(13) 0.1040(8) 0.023(6) Uiso 1 1 d . . .
C1R C 0.4728(3) 1.1679(2) 0.15564(18) 0.0901(16) Uani 1 1 d . B .
H1RA H 0.4685 1.1264 0.1362 0.135 Uiso 1 1 calc R . .
H1RB H 0.5481 1.1817 0.1599 0.135 Uiso 1 1 calc R . .
H1RC H 0.4328 1.2079 0.1426 0.135 Uiso 1 1 calc R . .
C2R C 0.4236(3) 1.1486(2) 0.20023(14) 0.0763(12) Uani 1 1 d . . .
H2RA H 0.4654 1.1094 0.2115 0.092 Uiso 0.60 1 d PR A 1
H2RB H 0.3531 1.1301 0.1941 0.092 Uiso 0.60 1 d PR A 1
H2RG H 0.4205 1.0976 0.2040 0.092 Uiso 0.40 1 d PR A 2
H2RH H 0.3532 1.1686 0.2036 0.092 Uiso 0.40 1 d PR A 2
C3R C 0.4111(6) 1.2006(3) 0.23727(18) 0.0521(14) Uani 0.60 1 d P B 1
H3RA H 0.3875 1.1748 0.2625 0.063 Uiso 0.60 1 d PR B 1
H3RB H 0.3547 1.2333 0.2293 0.063 Uiso 0.60 1 d PR B 1
C4R C 0.5000 1.2389(9) 0.2500 0.116(5) Uani 0.60 2 d SP . 1
H4RA H 0.4802 1.2693 0.2739 0.140 Uiso 0.60 1 d PR . 1
C3R' C 0.4977(12) 1.1802(8) 0.2293(3) 0.114(6) Uani 0.40 1 d P . 2
H3RE H 0.4990 1.2298 0.2212 0.136 Uiso 0.40 1 d PR . 2
H3RF H 0.5659 1.1611 0.2209 0.136 Uiso 0.40 1 d PR . 2
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'
P P 0.1023 0.0942 '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'
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
C2 Ru3 B7 45.24(7) . .
C2 Ru3 C1 42.44(7) . .
B7 Ru3 C1 76.26(7) . .
C2 Ru3 B4 75.71(8) . .
B7 Ru3 B4 79.77(8) . .
C1 Ru3 B4 44.88(7) . .
C2 Ru3 B8 76.90(7) . .
B7 Ru3 B8 47.46(8) . .
C1 Ru3 B8 76.64(7) . .
B4 Ru3 B8 46.59(8) . .
C2 Ru3 P1 122.69(5) . .
B7 Ru3 P1 85.10(6) . .
C1 Ru3 P1 161.24(5) . .
B4 Ru3 P1 129.85(6) . .
B8 Ru3 P1 89.23(5) . .
C2 Ru3 Cl1 87.05(5) . .
B7 Ru3 Cl1 116.15(6) . .
C1 Ru3 Cl1 95.62(5) . .
B4 Ru3 Cl1 134.98(6) . .
B8 Ru3 Cl1 162.87(6) . .
P1 Ru3 Cl1 94.528(18) . .
C2 Ru3 P2 145.13(5) . .
B7 Ru3 P2 156.44(6) . .
C1 Ru3 P2 104.13(5) . .
B4 Ru3 P2 84.26(6) . .
B8 Ru3 P2 109.23(6) . .
P1 Ru3 P2 92.057(17) . .
Cl1 Ru3 P2 87.368(17) . .
C23 P1 C13 100.48(9) . .
C23 P1 C17 101.69(9) . .
C13 P1 C17 102.66(9) . .
C23 P1 Ru3 117.75(6) . .
C13 P1 Ru3 117.52(7) . .
C17 P1 Ru3 114.24(7) . .
C29 P2 C35 102.58(9) . .
C29 P2 C16 104.21(9) . .
C35 P2 C16 97.72(9) . .
C29 P2 Ru3 121.52(6) . .
C35 P2 Ru3 110.11(6) . .
C16 P2 Ru3 117.25(7) . .
C2 C1 B5 111.42(15) . .
C2 C1 B6 61.99(13) . .
B5 C1 B6 62.76(13) . .
C2 C1 B4 110.56(15) . .
B5 C1 B4 64.24(13) . .
B6 C1 B4 116.13(15) . .
C2 C1 Ru3 67.71(9) . .
B5 C1 Ru3 127.42(13) . .
B6 C1 Ru3 127.10(13) . .
B4 C1 Ru3 67.59(10) . .
C2 C1 H1C 116.5(15) . .
B5 C1 H1C 120.1(15) . .
B6 C1 H1C 112.7(14) . .
B4 C1 H1C 123.5(14) . .
Ru3 C1 H1C 103.2(15) . .
C1 C2 B11 111.70(15) . .
C1 C2 B7 112.61(15) . .
B11 C2 B7 64.13(13) . .
C1 C2 B6 61.69(13) . .
B11 C2 B6 62.47(13) . .
B7 C2 B6 116.32(15) . .
C1 C2 Ru3 69.85(10) . .
B11 C2 Ru3 128.18(13) . .
B7 C2 Ru3 68.08(9) . .
B6 C2 Ru3 128.85(13) . .
C1 C2 H2C 116.7(15) . .
B11 C2 H2C 118.4(15) . .
B7 C2 H2C 122.6(15) . .
B6 C2 H2C 111.9(15) . .
Ru3 C2 H2C 103.3(15) . .
C14 C13 P1 114.89(14) . .
C14 C13 H13A 108.5 . .
P1 C13 H13A 108.5 . .
C14 C13 H13B 108.5 . .
P1 C13 H13B 108.5 . .
H13A C13 H13B 107.5 . .
C15 C14 C13 113.05(18) . .
C15 C14 H14A 109.0 . .
C13 C14 H14A 109.0 . .
C15 C14 H14B 109.0 . .
C13 C14 H14B 109.0 . .
H14A C14 H14B 107.8 . .
C14 C15 C16 115.69(17) . .
C14 C15 H15A 108.4 . .
C16 C15 H15A 108.4 . .
C14 C15 H15B 108.4 . .
C16 C15 H15B 108.4 . .
H15A C15 H15B 107.4 . .
C15 C16 P2 119.79(14) . .
C15 C16 H16A 107.4 . .
P2 C16 H16A 107.4 . .
C15 C16 H16B 107.4 . .
P2 C16 H16B 107.4 . .
H16A C16 H16B 106.9 . .
C18 C17 C22 118.46(19) . .
C18 C17 P1 122.66(15) . .
C22 C17 P1 118.87(16) . .
C19 C18 C17 120.6(2) . .
C19 C18 H18A 119.7 . .
C17 C18 H18A 119.7 . .
C20 C19 C18 120.0(2) . .
C20 C19 H19A 120.0 . .
C18 C19 H19A 120.0 . .
C21 C20 C19 120.0(2) . .
C21 C20 H20A 120.0 . .
C19 C20 H20A 120.0 . .
C20 C21 C22 120.2(2) . .
C20 C21 H21A 119.9 . .
C22 C21 H21A 119.9 . .
C21 C22 C17 120.8(2) . .
C21 C22 H22A 119.6 . .
C17 C22 H22A 119.6 . .
C28 C23 C24 118.72(19) . .
C28 C23 P1 120.11(16) . .
C24 C23 P1 121.16(16) . .
C25 C24 C23 120.0(2) . .
C25 C24 H24A 120.0 . .
C23 C24 H24A 120.0 . .
C26 C25 C24 120.9(2) . .
C26 C25 H25A 119.6 . .
C24 C25 H25A 119.6 . .
C25 C26 C27 119.7(2) . .
C25 C26 H26A 120.1 . .
C27 C26 H26A 120.1 . .
C26 C27 C28 120.0(2) . .
C26 C27 H27A 120.0 . .
C28 C27 H27A 120.0 . .
C27 C28 C23 120.7(2) . .
C27 C28 H28A 119.6 . .
C23 C28 H28A 119.6 . .
C30 C29 C34 118.95(17) . .
C30 C29 P2 120.93(15) . .
C34 C29 P2 119.99(15) . .
C31 C30 C29 120.48(18) . .
C31 C30 H30A 119.8 . .
C29 C30 H30A 119.8 . .
C30 C31 C32 120.09(19) . .
C30 C31 H31A 120.0 . .
C32 C31 H31A 120.0 . .
C33 C32 C31 119.91(19) . .
C33 C32 H32A 120.0 . .
C31 C32 H32A 120.0 . .
C32 C33 C34 120.27(19) . .
C32 C33 H33A 119.9 . .
C34 C33 H33A 119.9 . .
C33 C34 C29 120.30(19) . .
C33 C34 H34A 119.9 . .
C29 C34 H34A 119.9 . .
C36 C35 C40 118.94(19) . .
C36 C35 P2 122.38(15) . .
C40 C35 P2 118.61(16) . .
C37 C36 C35 120.4(2) . .
C37 C36 H36A 119.8 . .
C35 C36 H36A 119.8 . .
C38 C37 C36 120.5(2) . .
C38 C37 H37A 119.8 . .
C36 C37 H37A 119.8 . .
C39 C38 C37 119.8(2) . .
C39 C38 H38A 120.1 . .
C37 C38 H38A 120.1 . .
C38 C39 C40 120.3(2) . .
C38 C39 H39A 119.9 . .
C40 C39 H39A 119.9 . .
C39 C40 C35 120.0(2) . .
C39 C40 H40A 120.0 . .
C35 C40 H40A 120.0 . .
C1 B4 B8 106.19(15) . .
C1 B4 B9 102.48(15) . .
B8 B4 B9 60.29(12) . .
C1 B4 B5 56.94(12) . .
B8 B4 B5 108.48(15) . .
B9 B4 B5 59.09(12) . .
C1 B4 Ru3 67.53(10) . .
B8 B4 Ru3 67.41(10) . .
B9 B4 Ru3 121.11(13) . .
B5 B4 Ru3 120.71(13) . .
C1 B4 H4B 121.4(13) . .
B8 B4 H4B 129.5(13) . .
B9 B4 H4B 118.5(13) . .
B5 B4 H4B 110.8(13) . .
Ru3 B4 H4B 114.8(13) . .
C1 B5 B6 59.40(12) . .
C1 B5 B9 104.59(15) . .
B6 B5 B9 108.11(16) . .
C1 B5 B10 105.10(16) . .
B6 B5 B10 59.94(13) . .
B9 B5 B10 60.04(13) . .
C1 B5 B4 58.82(12) . .
B6 B5 B4 108.93(15) . .
B9 B5 B4 59.94(12) . .
B10 B5 B4 108.41(15) . .
C1 B5 H5B 119.1(13) . .
B6 B5 H5B 119.3(13) . .
B9 B5 H5B 126.8(13) . .
B10 B5 H5B 126.6(13) . .
B4 B5 H5B 119.1(13) . .
C1 B6 C2 56.31(11) . .
C1 B6 B5 57.84(12) . .
C2 B6 B5 103.03(15) . .
C1 B6 B11 103.89(15) . .
C2 B6 B11 58.12(12) . .
B5 B6 B11 107.89(16) . .
C1 B6 B10 104.20(15) . .
C2 B6 B10 103.84(15) . .
B5 B6 B10 60.31(13) . .
B11 B6 B10 60.24(13) . .
C1 B6 H6B 119.7(12) . .
C2 B6 H6B 119.0(12) . .
B5 B6 H6B 125.4(12) . .
B11 B6 H6B 123.0(12) . .
B10 B6 H6B 130.3(12) . .
C2 B7 B12 102.56(15) . .
C2 B7 B11 57.35(12) . .
B12 B7 B11 59.16(12) . .
C2 B7 B8 104.55(15) . .
B12 B7 B8 60.60(12) . .
B11 B7 B8 108.15(15) . .
C2 B7 Ru3 66.68(10) . .
B12 B7 Ru3 121.72(13) . .
B11 B7 Ru3 120.66(13) . .
B8 B7 Ru3 67.27(9) . .
C2 B7 H7B 121.9(12) . .
B12 B7 H7B 120.3(13) . .
B11 B7 H7B 112.9(13) . .
B8 B7 H7B 129.4(12) . .
Ru3 B7 H7B 112.0(13) . .
B4 B8 B9 59.86(12) . .
B4 B8 B12 106.26(15) . .
B9 B8 B12 58.96(12) . .
B4 B8 B7 105.96(14) . .
B9 B8 B7 105.54(14) . .
B12 B8 B7 58.58(12) . .
B4 B8 Ru3 66.00(10) . .
B9 B8 Ru3 119.50(13) . .
B12 B8 Ru3 118.16(12) . .
B7 B8 Ru3 65.27(9) . .
B4 B8 H8B 124.9(12) . .
B9 B8 H8B 114.0(12) . .
B12 B8 H8B 114.8(12) . .
B7 B8 H8B 126.1(12) . .
Ru3 B8 H8B 118.0(12) . .
B5 B9 B12 107.91(16) . .
B5 B9 B10 60.07(13) . .
B12 B9 B10 60.33(13) . .
B5 B9 B4 60.97(13) . .
B12 B9 B4 107.81(15) . .
B10 B9 B4 109.26(15) . .
B5 B9 B8 109.64(15) . .
B12 B9 B8 60.95(12) . .
B10 B9 B8 110.49(16) . .
B4 B9 B8 59.84(12) . .
B5 B9 H9B 121.5(13) . .
B12 B9 H9B 122.3(13) . .
B10 B9 H9B 121.6(13) . .
B4 B9 H9B 120.6(13) . .
B8 B9 H9B 119.4(13) . .
B6 B10 B11 59.78(13) . .
B6 B10 B9 107.84(15) . .
B11 B10 B9 107.34(15) . .
B6 B10 B5 59.74(13) . .
B11 B10 B5 107.08(16) . .
B9 B10 B5 59.89(13) . .
B6 B10 B12 107.61(16) . .
B11 B10 B12 59.59(13) . .
B9 B10 B12 59.83(12) . .
B5 B10 B12 107.38(15) . .
B6 B10 H10B 119.4(12) . .
B11 B10 H10B 120.9(12) . .
B9 B10 H10B 124.2(12) . .
B5 B10 H10B 122.1(12) . .
B12 B10 H10B 123.6(12) . .
C2 B11 B6 59.41(12) . .
C2 B11 B12 103.71(15) . .
B6 B11 B12 108.48(16) . .
C2 B11 B10 104.61(16) . .
B6 B11 B10 59.98(13) . .
B12 B11 B10 60.49(13) . .
C2 B11 B7 58.52(12) . .
B6 B11 B7 109.13(16) . .
B12 B11 B7 59.50(12) . .
B10 B11 B7 108.46(15) . .
C2 B11 H11B 117.0(13) . .
B6 B11 H11B 118.3(12) . .
B12 B11 H11B 128.8(12) . .
B10 B11 H11B 128.9(13) . .
B7 B11 H11B 117.8(13) . .
B11 B12 B7 61.34(12) . .
B11 B12 B9 107.60(15) . .
B7 B12 B9 108.21(15) . .
B11 B12 B10 59.92(13) . .
B7 B12 B10 109.48(15) . .
B9 B12 B10 59.84(13) . .
B11 B12 B8 110.05(15) . .
B7 B12 B8 60.82(12) . .
B9 B12 B8 60.09(12) . .
B10 B12 B8 109.39(15) . .
B11 B12 H12B 121.0(13) . .
B7 B12 H12B 118.0(13) . .
B9 B12 H12B 124.1(13) . .
B10 B12 H12B 123.8(13) . .
B8 B12 H12B 118.8(13) . .
C2R C1R H1RA 109.5 . .
C2R C1R H1RB 109.5 . .
H1RA C1R H1RB 109.5 . .
C2R C1R H1RC 109.5 . .
H1RA C1R H1RC 109.5 . .
H1RB C1R H1RC 109.5 . .
C3R' C2R C1R 101.4(6) . .
C3R C2R C1R 124.1(4) . .
C3R C2R H2RA 106.4 . .
C1R C2R H2RA 106.1 . .
C3R C2R H2RB 106.0 . .
C1R C2R H2RB 106.5 . .
H2RA C2R H2RB 106.6 . .
C3R' C2R H2RG 111.6 . .
C3R C2R H2RG 123.0 . .
C1R C2R H2RG 110.9 . .
C3R' C2R H2RH 111.2 . .
C1R C2R H2RH 112.2 . .
H2RA C2R H2RH 138.5 . .
H2RG C2R H2RH 109.5 . .
C4R C3R C2R 117.5(6) . .
C4R C3R H3RA 106.8 . .
C2R C3R H3RA 108.5 . .
H2RH C3R H3RA 102.6 . .
C4R C3R H3RB 109.1 . .
C2R C3R H3RB 107.5 . .
H3RA C3R H3RB 107.0 . .
H2RH C3R H3RE 109.1 . .
H3RA C3R H3RE 140.4 . .
H3RB C3R H3RE 104.5 . .
C3R C4R C3R 117.0(13) . 2_655
C3R C4R H4RA 108.1 . .
C3R C4R H4RA 107.9 2_655 .
C3R C4R H3RE 100.4 2_655 .
H4RA C4R H3RE 149.2 . .
C3R' C3R' C2R 130.9(15) 2_655 .
C3R' C3R' H2RA 112.1 2_655 .
C3R' C3R' H3RE 105.0 2_655 .
C2R C3R' H3RE 104.8 . .
H2RA C3R' H3RE 140.4 . .
C3R' C3R' H3RF 103.9 2_655 .
C2R C3R' H3RF 104.4 . .
H3RE C3R' H3RF 105.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru3 C2 2.2169(19) .
Ru3 B7 2.240(2) .
Ru3 C1 2.2494(19) .
Ru3 B4 2.250(2) .
Ru3 B8 2.274(2) .
Ru3 P1 2.3531(5) .
Ru3 Cl1 2.3710(5) .
Ru3 P2 2.3784(5) .
P1 C23 1.833(2) .
P1 C13 1.835(2) .
P1 C17 1.836(2) .
P2 C29 1.8208(19) .
P2 C35 1.833(2) .
P2 C16 1.843(2) .
C1 C2 1.617(3) .
C1 B5 1.683(3) .
C1 B6 1.711(3) .
C1 B4 1.718(3) .
C1 H1C 0.91(2) .
C2 B11 1.692(3) .
C2 B7 1.714(3) .
C2 B6 1.716(3) .
C2 H2C 0.92(2) .
C13 C14 1.537(3) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.522(3) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.523(3) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.396(3) .
C17 C22 1.399(3) .
C18 C19 1.392(3) .
C18 H18A 0.9500 .
C19 C20 1.385(3) .
C19 H19A 0.9500 .
C20 C21 1.382(3) .
C20 H20A 0.9500 .
C21 C22 1.383(3) .
C21 H21A 0.9500 .
C22 H22A 0.9500 .
C23 C28 1.397(3) .
C23 C24 1.397(3) .
C24 C25 1.389(3) .
C24 H24A 0.9500 .
C25 C26 1.379(3) .
C25 H25A 0.9500 .
C26 C27 1.385(3) .
C26 H26A 0.9500 .
C27 C28 1.388(3) .
C27 H27A 0.9500 .
C28 H28A 0.9500 .
C29 C30 1.390(3) .
C29 C34 1.400(3) .
C30 C31 1.388(3) .
C30 H30A 0.9500 .
C31 C32 1.389(3) .
C31 H31A 0.9500 .
C32 C33 1.380(3) .
C32 H32A 0.9500 .
C33 C34 1.388(3) .
C33 H33A 0.9500 .
C34 H34A 0.9500 .
C35 C36 1.388(3) .
C35 C40 1.397(3) .
C36 C37 1.386(3) .
C36 H36A 0.9500 .
C37 C38 1.379(3) .
C37 H37A 0.9500 .
C38 C39 1.378(4) .
C38 H38A 0.9500 .
C39 C40 1.394(3) .
C39 H39A 0.9500 .
C40 H40A 0.9500 .
B4 B8 1.789(3) .
B4 B9 1.790(3) .
B4 B5 1.808(3) .
B4 H4B 1.05(2) .
B5 B6 1.767(3) .
B5 B9 1.774(3) .
B5 B10 1.777(3) .
B5 H5B 1.09(2) .
B6 B11 1.767(3) .
B6 B10 1.771(3) .
B6 H6B 1.08(2) .
B7 B12 1.776(3) .
B7 B11 1.808(3) .
B7 B8 1.817(3) .
B7 H7B 1.06(2) .
B8 B9 1.798(3) .
B8 B12 1.813(3) .
B8 H8B 1.05(2) .
B9 B12 1.777(3) .
B9 B10 1.777(3) .
B9 H9B 1.12(2) .
B10 B11 1.775(3) .
B10 B12 1.786(3) .
B10 H10B 1.06(2) .
B11 B12 1.770(3) .
B11 H11B 1.06(2) .
B12 H12B 1.08(2) .
C1R C2R 1.547(6) .
C1R H1RA 0.9800 .
C1R H1RB 0.9800 .
C1R H1RC 0.9800 .
C2R C3R' 1.405(9) .
C2R C3R 1.504(6) .
C2R H2RA 0.9600 .
C2R H2RB 0.9599 .
C2R H2RG 0.9600 .
C2R H2RH 0.9601 .
C3R C4R 1.370(10) .
C3R H3RA 0.9601 .
C3R H3RB 0.9601 .
C4R C3R 1.370(10) 2_655
C4R H4RA 0.9599 .
C4R H3RE 0.8977 .
C3R' C3R' 1.27(2) 2_655
C3R' H3RE 0.9599 .
C3R' H3RF 0.9601 .
