#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:41:47 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178663 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/74/4077466.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_4077466
loop_
_publ_author_name
'Du, Shaowu'
'Ellis, Dianne D.'
'Jelliss, Paul A.'
'Kautz, Jason A.'
'Malget, John M.'
'Stone, F. Gordon A.'
_publ_section_title
;
 Studies with the Ruthenacarborane Complex
 [Ru(CO)(PPh3)(THF)(η5-7,8-C2B9H11)]:  Reactions with Terminal
 Alkynes†
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              1983
_journal_paper_doi               10.1021/om000018i
_journal_volume                  19
_journal_year                    2000
_chemical_formula_moiety         'C29 H39 B9 Cl2 N O P Ru'
_chemical_formula_structural
;'[Ru(CO)(PPh~3~)(CNBu^t^){\h^2^:\h^5^-9-E-C(H)=CH~2~-7,8-C~2~B~9~H~10~}]'

;
_chemical_formula_sum            'C29 H39 B9 Cl2 N O P Ru'
_chemical_formula_weight         717.84
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.821(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5524(14)
_cell_length_b                   21.874(3)
_cell_length_c                   16.1080(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      15
_cell_volume                     3625.4(7)
_computing_cell_refinement       'Enraf-Nonius CAD4 (1989)'
_computing_data_collection       'Enraf-Nonius CAD4 (1989)'
_computing_data_reduction        'XCAD4 Siemens Software (Harms, 1993)'
_computing_molecular_graphics    'XP in SHELXTL-PC (Bruker, 1995)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       'ω-2θ 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  0.0710
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6715
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        12.5
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  0.87765
_exptl_absorpt_correction_T_min  0.81258
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'applied with SHELXTL version 5.03'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpipped
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         6361
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0280P)²+4.5979P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                5070
_reflns_number_total             6361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om000018i.cif
_cod_data_source_block           14
_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 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Numerical'
changed to 'numerical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4077466
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Ru Ru 0.23954(3) 0.067335(12) 0.212384(16) 0.03452(9) Uani 1 1 d . A .
C1 C 0.0514(4) 0.07788(17) 0.1145(2) 0.0512(9) Uani 1 1 d . A .
H1 H -0.0091 0.0398 0.1281 0.061 Uiso 1 1 calc R . .
C2 C 0.1707(4) 0.06600(18) 0.0690(2) 0.0532(9) Uani 1 1 d . A .
H2 H 0.1947 0.0195 0.0514 0.064 Uiso 1 1 calc R . .
B3 B 0.2962(4) 0.1168(2) 0.0996(3) 0.0478(10) Uani 1 1 d . . .
B4 B 0.2380(4) 0.16784(18) 0.1730(3) 0.0433(9) Uani 1 1 d . A .
H4 H 0.3037 0.1938 0.2233 0.052 Uiso 1 1 calc R . .
B5 B 0.0836(4) 0.1394(2) 0.1835(3) 0.0472(10) Uani 1 1 d . . .
H5 H 0.0472 0.1456 0.2419 0.057 Uiso 1 1 calc R A .
B6 B 0.0290(5) 0.0967(2) 0.0091(3) 0.0671(14) Uani 1 1 d . . .
H6 H -0.0381 0.0735 -0.0434 0.080 Uiso 1 1 calc R A .
B7 B 0.1817(6) 0.1225(2) -0.0005(3) 0.0618(13) Uani 1 1 d . A .
H7 H 0.2138 0.1161 -0.0604 0.074 Uiso 1 1 calc R . .
B8 B 0.2217(5) 0.1880(2) 0.0644(3) 0.0547(11) Uani 1 1 d . A .
H8 H 0.2804 0.2254 0.0468 0.066 Uiso 1 1 calc R . .
B9 B 0.0915(5) 0.2022(2) 0.1143(3) 0.0531(11) Uani 1 1 d . A .
H9 H 0.0638 0.2487 0.1292 0.064 Uiso 1 1 calc R . .
B10 B -0.0257(5) 0.1444(2) 0.0812(3) 0.0610(13) Uani 1 1 d . A .
H10 H -0.1302 0.1522 0.0758 0.073 Uiso 1 1 calc R . .
B11 B 0.0583(5) 0.1753(2) 0.0085(3) 0.0576(12) Uani 1 1 d . A .
H11 H 0.0102 0.2045 -0.0449 0.069 Uiso 1 1 calc R . .
C3 C 0.3962(3) 0.08837(16) 0.2831(2) 0.0420(8) Uani 1 1 d . . .
O3 O 0.4917(3) 0.10540(15) 0.32519(18) 0.0668(8) Uani 1 1 d . A .
C4 C 0.4387(5) 0.1004(3) 0.0934(3) 0.0829(15) Uani 0.50 1 d P A 1
H4A H 0.4552 0.0608 0.0778 0.099 Uiso 0.50 1 calc PR A 1
C5 C 0.5387(11) 0.1402(7) 0.1093(8) 0.110(5) Uani 0.602(12) 1 d PD A 1
H5A H 0.525(11) 0.1813(15) 0.120(7) 0.132 Uiso 0.602(12) 1 d PD A 1
H5B H 0.618(5) 0.124(5) 0.103(7) 0.132 Uiso 0.602(12) 1 d PD A 1
C4A C 0.4387(5) 0.1004(3) 0.0934(3) 0.0829(15) Uani 0.50 1 d P A 2
H4A1 H 0.5040 0.1286 0.1146 0.099 Uiso 0.50 1 calc PR A 2
C5A C 0.473(2) 0.0475(13) 0.0589(19) 0.189(15) Uani 0.398(12) 1 d PD A 2
H5A1 H 0.393(13) 0.031(12) 0.032(15) 0.227 Uiso 0.398(12) 1 d PD A 2
H5A2 H 0.559(7) 0.045(11) 0.054(15) 0.227 Uiso 0.398(12) 1 d PD A 2
C6 C 0.2956(3) -0.01894(18) 0.2050(2) 0.0445(8) Uani 1 1 d . . .
N6 N 0.3302(3) -0.06784(15) 0.19544(19) 0.0499(7) Uani 1 1 d . A .
C7 C 0.3726(4) -0.13013(16) 0.1861(2) 0.0471(9) Uani 1 1 d . . .
C8 C 0.4997(4) -0.1397(2) 0.2504(3) 0.0736(13) Uani 1 1 d . A .
H8A H 0.5647 -0.1129 0.2374 0.110 Uiso 1 1 calc R . .
H8B H 0.5273 -0.1814 0.2480 0.110 Uiso 1 1 calc R . .
H8C H 0.4876 -0.1309 0.3065 0.110 Uiso 1 1 calc R . .
C9 C 0.3886(6) -0.1370(2) 0.0957(3) 0.0899(17) Uani 1 1 d . A .
H9A H 0.4566 -0.1103 0.0866 0.135 Uiso 1 1 calc R . .
H9B H 0.3087 -0.1264 0.0569 0.135 Uiso 1 1 calc R . .
H9C H 0.4108 -0.1785 0.0860 0.135 Uiso 1 1 calc R . .
C10 C 0.2681(5) -0.1721(2) 0.2041(3) 0.0837(15) Uani 1 1 d . A .
H10A H 0.1887 -0.1653 0.1626 0.126 Uiso 1 1 calc R . .
H10B H 0.2543 -0.1638 0.2599 0.126 Uiso 1 1 calc R . .
H10C H 0.2948 -0.2139 0.2012 0.126 Uiso 1 1 calc R . .
P P 0.16335(8) 0.03970(4) 0.33271(5) 0.0355(2) Uani 1 1 d . . .
C11 C 0.2307(3) -0.03006(15) 0.3875(2) 0.0402(8) Uani 1 1 d . A .
C12 C 0.1547(4) -0.07819(17) 0.4045(3) 0.0556(10) Uani 1 1 d . . .
H12 H 0.0647 -0.0755 0.3873 0.067 Uiso 1 1 calc R A .
C13 C 0.2105(5) -0.13025(19) 0.4465(3) 0.0686(12) Uani 1 1 d . A .
H13 H 0.1578 -0.1621 0.4571 0.082 Uiso 1 1 calc R . .
C14 C 0.3423(5) -0.13498(19) 0.4723(2) 0.0643(12) Uani 1 1 d . . .
H14 H 0.3796 -0.1700 0.5001 0.077 Uiso 1 1 calc R A .
C15 C 0.4193(4) -0.0877(2) 0.4571(2) 0.0601(11) Uani 1 1 d . A .
H15 H 0.5091 -0.0905 0.4754 0.072 Uiso 1 1 calc R . .
C16 C 0.3645(4) -0.03565(18) 0.4147(2) 0.0507(9) Uani 1 1 d . . .
H16 H 0.4181 -0.0041 0.4044 0.061 Uiso 1 1 calc R A .
C21 C 0.1948(3) 0.09480(16) 0.4203(2) 0.0388(8) Uani 1 1 d . A .
C22 C 0.2331(4) 0.15415(16) 0.4087(2) 0.0468(9) Uani 1 1 d . . .
H22 H 0.2412 0.1669 0.3551 0.056 Uiso 1 1 calc R A .
C23 C 0.2594(4) 0.19459(19) 0.4763(2) 0.0601(11) Uani 1 1 d . A .
H23 H 0.2870 0.2341 0.4681 0.072 Uiso 1 1 calc R . .
C24 C 0.2451(4) 0.1769(2) 0.5553(2) 0.0625(11) Uani 1 1 d . . .
H24 H 0.2607 0.2046 0.6002 0.075 Uiso 1 1 calc R A .
C25 C 0.2075(4) 0.1183(2) 0.5680(2) 0.0600(11) Uani 1 1 d . A .
H25 H 0.1989 0.1062 0.6218 0.072 Uiso 1 1 calc R . .
C26 C 0.1827(4) 0.07727(18) 0.5017(2) 0.0512(9) Uani 1 1 d . . .
H26 H 0.1576 0.0376 0.5111 0.061 Uiso 1 1 calc R A .
C31 C -0.0118(3) 0.02720(15) 0.3094(2) 0.0390(8) Uani 1 1 d . A .
C32 C -0.0927(3) 0.06010(18) 0.3489(3) 0.0544(10) Uani 1 1 d . . .
H32 H -0.0578 0.0886 0.3906 0.065 Uiso 1 1 calc R A .
C33 C -0.2253(4) 0.0511(2) 0.3270(3) 0.0706(13) Uani 1 1 d . A .
H33 H -0.2791 0.0732 0.3547 0.085 Uiso 1 1 calc R . .
C34 C -0.2783(4) 0.0100(2) 0.2650(3) 0.0680(12) Uani 1 1 d . . .
H34 H -0.3679 0.0050 0.2495 0.082 Uiso 1 1 calc R A .
C35 C -0.1991(4) -0.0237(2) 0.2257(3) 0.0612(11) Uani 1 1 d . A .
H35 H -0.2351 -0.0522 0.1843 0.073 Uiso 1 1 calc R . .
C36 C -0.0656(4) -0.01551(17) 0.2476(2) 0.0495(9) Uani 1 1 d . . .
H36 H -0.0121 -0.0385 0.2210 0.059 Uiso 1 1 calc R A .
C90 C 0.1520(13) 0.2553(5) 0.8129(8) 0.211(6) Uani 0.50 1 d PD B 1
H90A H 0.1152 0.2412 0.8596 0.254 Uiso 0.50 1 calc PR B 1
H90B H 0.1118 0.2943 0.7945 0.254 Uiso 0.50 1 calc PR B 1
Cl1 Cl 0.110(3) 0.2094(13) 0.7383(14) 0.329(14) Uani 0.312(15) 1 d PD B 1
Cl2 Cl 0.3235(19) 0.2688(7) 0.8546(13) 0.262(9) Uani 0.312(15) 1 d PD B 1
C90A C 0.1520(13) 0.2553(5) 0.8129(8) 0.211(6) Uani 0.50 1 d PD B 2
H90C H 0.0872 0.2875 0.8026 0.254 Uiso 0.50 1 calc PR B 2
H90D H 0.1694 0.2451 0.8730 0.254 Uiso 0.50 1 calc PR B 2
Cl3 Cl 0.2922(5) 0.2816(2) 0.7880(7) 0.182(4) Uani 0.688(15) 1 d PD B 2
Cl4 Cl 0.0907(6) 0.1915(2) 0.7540(3) 0.1327(19) Uani 0.688(15) 1 d PD B 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'
N N 0.0061 0.0033 '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'
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'
Cl Cl 0.1484 0.1585 '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_publ_flag
C3 Ru C6 92.06(15) y
C3 Ru B5 117.80(15) y
C6 Ru B5 149.91(15) y
C3 Ru C1 159.15(14) y
C6 Ru C1 106.40(14) y
B5 Ru C1 45.15(15) ?
C3 Ru C2 132.38(15) y
C6 Ru C2 87.65(14) y
B5 Ru C2 75.15(15) ?
C1 Ru C2 41.80(14) ?
C3 Ru B4 83.22(15) y
C6 Ru B4 151.56(15) y
B5 Ru B4 46.35(16) ?
C1 Ru B4 75.93(14) ?
C2 Ru B4 75.42(14) ?
C3 Ru B3 90.93(15) y
C6 Ru B3 105.40(15) y
B5 Ru B3 79.28(16) ?
C1 Ru B3 75.11(15) ?
C2 Ru B3 44.09(15) ?
B4 Ru B3 46.95(15) ?
C3 Ru P 88.78(11) y
C6 Ru P 88.04(10) y
B5 Ru P 88.99(11) y
C1 Ru P 101.22(10) y
C2 Ru P 138.74(11) y
B4 Ru P 119.75(11) y
B3 Ru P 166.57(11) y
C2 C1 B10 111.2(3) ?
C2 C1 B6 62.5(3) ?
B10 C1 B6 61.8(3) ?
C2 C1 B5 110.8(3) ?
B10 C1 B5 63.2(3) ?
B6 C1 B5 114.4(3) ?
C2 C1 Ru 69.31(18) ?
B10 C1 Ru 126.5(3) ?
B6 C1 Ru 128.6(3) ?
B5 C1 Ru 67.28(17) ?
C1 C2 B7 111.1(3) ?
C1 C2 B3 113.3(3) ?
B7 C2 B3 63.5(3) ?
C1 C2 B6 61.6(3) ?
B7 C2 B6 61.5(3) ?
B3 C2 B6 115.2(3) ?
C1 C2 Ru 68.89(17) ?
B7 C2 Ru 127.8(3) ?
B3 C2 Ru 69.27(18) ?
B6 C2 Ru 127.4(3) ?
C4 B3 C2 121.6(4) y
C4 B3 B8 122.7(4) y
C2 B3 B8 102.6(3) ?
C4 B3 B7 115.1(3) y
C2 B3 B7 57.6(2) ?
B8 B3 B7 59.4(3) ?
C4 B3 B4 130.0(4) y
C2 B3 B4 103.4(3) ?
B8 B3 B4 58.9(2) ?
B7 B3 B4 106.4(3) ?
C4 B3 Ru 111.2(3) y
C2 B3 Ru 66.64(18) ?
B8 B3 Ru 119.2(3) ?
B7 B3 Ru 120.1(3) ?
B4 B3 Ru 66.02(18) ?
B8 B4 B5 106.8(3) ?
B8 B4 B9 59.4(2) ?
B5 B4 B9 59.8(2) ?
B8 B4 B3 59.2(2) ?
B5 B4 B3 107.0(3) ?
B9 B4 B3 106.8(3) ?
B8 B4 Ru 120.4(3) ?
B5 B4 Ru 65.76(18) ?
B9 B4 Ru 120.2(3) ?
B3 B4 Ru 67.03(18) ?
C1 B5 B9 103.2(3) ?
C1 B5 B4 105.3(3) ?
B9 B5 B4 60.1(2) ?
C1 B5 B10 57.5(2) ?
B9 B5 B10 59.2(3) ?
B4 B5 B10 107.8(3) ?
C1 B5 Ru 67.57(18) ?
B9 B5 Ru 122.4(3) ?
B4 B5 Ru 67.89(19) ?
B10 B5 Ru 121.6(3) ?
C1 B6 C2 55.9(2) ?
C1 B6 B7 103.8(3) ?
C2 B6 B7 58.2(3) ?
C1 B6 B11 104.9(3) ?
C2 B6 B11 104.7(3) ?
B7 B6 B11 60.9(3) ?
C1 B6 B10 58.6(3) ?
C2 B6 B10 103.5(3) ?
B7 B6 B10 108.3(4) ?
B11 B6 B10 60.2(3) ?
C2 B7 B6 60.3(3) ?
C2 B7 B8 104.1(3) ?
B6 B7 B8 108.3(4) ?
C2 B7 B11 105.3(3) ?
B6 B7 B11 59.6(3) ?
B8 B7 B11 60.5(3) ?
C2 B7 B3 58.9(2) ?
B6 B7 B3 110.4(3) ?
B8 B7 B3 60.0(2) ?
B11 B7 B3 109.5(3) ?
B9 B8 B7 107.7(3) ?
B9 B8 B4 60.7(2) ?
B7 B8 B4 109.8(3) ?
B9 B8 B3 110.0(3) ?
B7 B8 B3 60.6(3) ?
B4 B8 B3 61.9(2) ?
B9 B8 B11 59.6(3) ?
B7 B8 B11 59.8(3) ?
B4 B8 B11 109.3(3) ?
B3 B8 B11 109.5(3) ?
B11 B9 B8 60.6(3) ?
B11 B9 B10 59.6(3) ?
B8 B9 B10 107.5(3) ?
B11 B9 B5 108.7(3) ?
B8 B9 B5 107.3(3) ?
B10 B9 B5 60.7(2) ?
B11 B9 B4 109.5(3) ?
B8 B9 B4 59.9(2) ?
B10 B9 B4 108.9(3) ?
B5 B9 B4 60.0(2) ?
C1 B10 B6 59.6(3) ?
C1 B10 B11 105.3(3) ?
B6 B10 B11 59.8(3) ?
C1 B10 B9 105.3(3) ?
B6 B10 B9 108.3(4) ?
B11 B10 B9 60.1(3) ?
C1 B10 B5 59.4(2) ?
B6 B10 B5 109.5(3) ?
B11 B10 B5 108.6(3) ?
B9 B10 B5 60.1(2) ?
B6 B11 B10 60.0(3) ?
B6 B11 B9 108.6(3) ?
B10 B11 B9 60.3(3) ?
B6 B11 B7 59.5(3) ?
B10 B11 B7 107.0(3) ?
B9 B11 B7 107.7(3) ?
B6 B11 B8 107.6(3) ?
B10 B11 B8 107.4(3) ?
B9 B11 B8 59.8(3) ?
B7 B11 B8 59.7(3) ?
O3 C3 Ru 175.4(3) y
C5 C4 B3 124.2(8) y
N6 C6 Ru 175.2(3) y
C6 N6 C7 178.0(4) y
N6 C7 C9 107.2(3) y
N6 C7 C10 107.1(3) y
C9 C7 C10 111.5(4) y
N6 C7 C8 107.8(3) y
C9 C7 C8 112.0(4) y
C10 C7 C8 111.0(4) ?
C31 P C11 104.00(16) ?
C31 P C21 105.04(15) ?
C11 P C21 101.12(15) ?
C31 P Ru 112.81(11) ?
C11 P Ru 116.67(11) ?
C21 P Ru 115.65(11) ?
C12 C11 C16 117.6(3) ?
C12 C11 P 123.4(3) ?
C16 C11 P 119.0(3) ?
C11 C12 C13 121.2(4) ?
C14 C13 C12 120.3(4) ?
C13 C14 C15 119.5(4) ?
C14 C15 C16 120.6(4) ?
C15 C16 C11 120.8(4) ?
C22 C21 C26 118.3(3) ?
C22 C21 P 121.4(3) ?
C26 C21 P 120.3(3) ?
C23 C22 C21 120.4(3) ?
C24 C23 C22 120.5(4) ?
C23 C24 C25 119.8(4) ?
C24 C25 C26 120.4(4) ?
C25 C26 C21 120.5(4) ?
C32 C31 C36 119.0(3) ?
C32 C31 P 122.1(3) ?
C36 C31 P 118.8(3) ?
C31 C32 C33 120.4(4) ?
C34 C33 C32 120.5(4) ?
C33 C34 C35 119.9(4) ?
C34 C35 C36 120.2(4) ?
C35 C36 C31 120.0(4) ?
Cl1 C90 Cl2 118.7(12) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ru C3 1.846(4) y
Ru C6 1.989(4) y
Ru B5 2.251(4) y
Ru C1 2.256(3) y
Ru C2 2.262(3) y
Ru B4 2.287(4) y
Ru B3 2.305(4) y
Ru P 2.3366(9) y
C1 C2 1.612(6) ?
C1 B10 1.695(6) ?
C1 B6 1.712(6) ?
C1 B5 1.730(6) ?
C2 B7 1.690(6) ?
C2 B3 1.715(6) ?
C2 B6 1.725(6) ?
B3 C4 1.571(7) y
B3 B8 1.780(6) ?
B3 B7 1.791(6) ?
B3 B4 1.829(6) ?
B4 B8 1.775(6) ?
B4 B5 1.786(6) ?
B4 B9 1.788(6) ?
B5 B9 1.783(6) ?
B5 B10 1.794(6) ?
B6 B7 1.746(8) ?
B6 B11 1.747(7) ?
B6 B10 1.750(8) ?
B7 B8 1.768(6) ?
B7 B11 1.770(7) ?
B8 B9 1.766(7) ?
B8 B11 1.781(7) ?
B9 B11 1.763(6) ?
B9 B10 1.767(7) ?
B10 B11 1.754(7) ?
C3 O3 1.145(4) y
C4 C5 1.347(13) y
C6 N6 1.152(4) y
N6 C7 1.453(4) y
C7 C9 1.510(5) ?
C7 C10 1.512(6) ?
C7 C8 1.516(5) ?
P C31 1.823(3) ?
P C11 1.826(3) ?
P C21 1.830(3) ?
C11 C12 1.386(5) ?
C11 C16 1.388(5) ?
C12 C13 1.387(5) ?
C13 C14 1.364(6) ?
C14 C15 1.371(6) ?
C15 C16 1.385(5) ?
C21 C22 1.385(5) ?
C21 C26 1.399(5) ?
C22 C23 1.382(5) ?
C23 C24 1.370(5) ?
C24 C25 1.371(6) ?
C25 C26 1.375(5) ?
C31 C32 1.376(5) ?
C31 C36 1.391(5) ?
C32 C33 1.379(5) ?
C33 C34 1.368(6) ?
C34 C35 1.370(6) ?
C35 C36 1.386(5) ?
C90 Cl1 1.55(2) ?
C90 Cl2 1.810(18) ?
