#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:28:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179846 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/42/7014267.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_7014267
loop_
_publ_author_name
'Basato, Marino'
'Biffis, Andrea'
'Tubaro, Cristina'
'Graiff, Claudia'
'Tiripicchio, Antonio'
_publ_section_title
;
 Nucleophilic substitution on a Ru-coordinated Cp ring by a carborane
 anion.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4092
_journal_page_last               4093
_journal_paper_doi               10.1039/b413803a
_journal_year                    2004
_chemical_formula_sum            'C44 H43 B10 D5 P2 Ru'
_chemical_formula_weight         852.96
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                92.832(3)
_cell_angle_beta                 100.141(3)
_cell_angle_gamma                102.892(3)
_cell_formula_units_Z            2
_cell_length_a                   10.7174(18)
_cell_length_b                   17.715(3)
_cell_length_c                   11.843(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2148.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'Bruker AXS SMART 1000'
_diffrn_measurement_method       'omega scan'
_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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23548
_diffrn_reflns_theta_full        28.11
_diffrn_reflns_theta_max         28.11
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         9470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0290
_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)+(0.0442P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0745
_reflns_number_gt                7876
_reflns_number_total             9470
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b413803a.txt
_cod_data_source_block           sadf
_cod_original_cell_volume        2148.4(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014267
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.084547(14) 0.214179(8) 0.114398(12) 0.03306(5) Uani 1 1 d . . .
P1 P 0.12669(5) 0.15792(3) 0.28022(4) 0.03536(11) Uani 1 1 d . . .
P2 P 0.20061(5) 0.33687(3) 0.18101(4) 0.03625(11) Uani 1 1 d . . .
B1 B -0.4797(2) 0.23925(16) -0.1616(2) 0.0556(6) Uani 1 1 d . . .
H1 H -0.5768 0.2506 -0.1897 0.062(2) Uiso 1 1 calc R . .
B2 B -0.4443(2) 0.14929(15) -0.1986(2) 0.0520(6) Uani 1 1 d . . .
H2 H -0.5178 0.1014 -0.2516 0.062(2) Uiso 1 1 calc R . .
B3 B -0.3734(2) 0.23404(16) -0.2588(2) 0.0536(6) Uani 1 1 d . . .
H3 H -0.4007 0.2416 -0.3508 0.062(2) Uiso 1 1 calc R . .
B4 B -0.3342(3) 0.31289(16) -0.1517(2) 0.0559(6) Uani 1 1 d . . .
H4 H -0.3365 0.3723 -0.1736 0.062(2) Uiso 1 1 calc R . .
B5 B -0.3820(3) 0.27697(16) -0.0244(2) 0.0561(6) Uani 1 1 d . . .
H5 H -0.4155 0.3129 0.0369 0.062(2) Uiso 1 1 calc R . .
B6 B -0.4512(2) 0.17530(16) -0.0546(2) 0.0544(6) Uani 1 1 d . . .
H6 H -0.5299 0.1447 -0.0134 0.062(2) Uiso 1 1 calc R . .
B7 B -0.3264(2) 0.13126(14) -0.0849(2) 0.0461(5) Uani 1 1 d . . .
H7 H -0.3216 0.0720 -0.0640 0.062(2) Uiso 1 1 calc R . .
B8 B -0.2883(2) 0.21031(15) 0.0230(2) 0.0489(6) Uani 1 1 d . . .
H8 H -0.2605 0.2024 0.1148 0.062(2) Uiso 1 1 calc R . .
B9 B -0.2156(2) 0.29521(14) -0.0371(2) 0.0490(6) Uani 1 1 d . . .
H9 H -0.1403 0.3426 0.0153 0.062(2) Uiso 1 1 calc R . .
B10 B -0.2110(2) 0.26781(13) -0.1826(2) 0.0456(5) Uani 1 1 d . . .
H10 H -0.1321 0.2965 -0.2251 0.062(2) Uiso 1 1 calc R . .
C1 C -0.05954(18) 0.18755(10) -0.05170(15) 0.0359(4) Uani 1 1 d . . .
C2 C -0.0321(2) 0.11628(12) -0.01546(19) 0.0461(5) Uani 1 1 d . . .
C3 C 0.1015(2) 0.12054(14) -0.0162(2) 0.0576(6) Uani 1 1 d . . .
C4 C 0.1575(2) 0.19179(15) -0.05163(18) 0.0536(6) Uani 1 1 d . . .
C5 C 0.05882(19) 0.23412(14) -0.07285(16) 0.0427(5) Uani 1 1 d . . .
C6 C -0.18974(17) 0.20675(10) -0.07547(15) 0.0347(4) Uani 1 1 d . . .
C7 C -0.28325(18) 0.17020(12) -0.20676(16) 0.0416(4) Uani 1 1 d . . .
C8 C -0.2296(2) 0.12071(14) -0.28465(18) 0.0596(6) Uani 1 1 d . . .
H8A H -0.2914 0.1043 -0.3555 0.165(10) Uiso 1 1 calc R . .
H8B H -0.2141 0.0759 -0.2473 0.165(10) Uiso 1 1 calc R . .
H8C H -0.1492 0.1505 -0.3007 0.165(10) Uiso 1 1 calc R . .
C9 C 0.00229(19) 0.06680(11) 0.28545(17) 0.0405(4) Uani 1 1 d . . .
C10 C 0.0299(2) 0.00431(11) 0.34325(18) 0.0481(5) Uani 1 1 d . . .
H10A H 0.1145 0.0070 0.3817 0.0693(14) Uiso 1 1 calc R . .
C11 C -0.0676(2) -0.06235(12) 0.3442(2) 0.0562(6) Uani 1 1 d . . .
H11 H -0.0473 -0.1040 0.3823 0.0693(14) Uiso 1 1 calc R . .
C12 C -0.1929(2) -0.06710(13) 0.2895(2) 0.0559(6) Uani 1 1 d . . .
H12 H -0.2578 -0.1115 0.2911 0.0693(14) Uiso 1 1 calc R . .
C13 C -0.2228(2) -0.00591(13) 0.2320(2) 0.0591(6) Uani 1 1 d . . .
H13 H -0.3078 -0.0091 0.1942 0.0693(14) Uiso 1 1 calc R . .
C14 C -0.1257(2) 0.06084(12) 0.2305(2) 0.0524(5) Uani 1 1 d . . .
H14 H -0.1469 0.1021 0.1921 0.0693(14) Uiso 1 1 calc R . .
C15 C 0.28025(18) 0.12529(10) 0.31700(16) 0.0379(4) Uani 1 1 d . . .
C16 C 0.3320(2) 0.10950(12) 0.42766(17) 0.0472(5) Uani 1 1 d . . .
H16 H 0.2876 0.1143 0.4874 0.0693(14) Uiso 1 1 calc R . .
C17 C 0.4493(2) 0.08663(13) 0.44924(19) 0.0558(6) Uani 1 1 d . . .
H17 H 0.4836 0.0774 0.5236 0.0693(14) Uiso 1 1 calc R . .
C18 C 0.5145(2) 0.07765(14) 0.3618(2) 0.0587(6) Uani 1 1 d . . .
H18 H 0.5933 0.0628 0.3768 0.0693(14) Uiso 1 1 calc R . .
C19 C 0.4632(2) 0.09074(14) 0.2516(2) 0.0564(6) Uani 1 1 d . . .
H19 H 0.5058 0.0830 0.1916 0.0693(14) Uiso 1 1 calc R . .
C20 C 0.3484(2) 0.11536(12) 0.23008(18) 0.0459(5) Uani 1 1 d . . .
H20 H 0.3161 0.1255 0.1557 0.0693(14) Uiso 1 1 calc R . .
C21 C 0.1200(2) 0.21223(11) 0.41550(16) 0.0443(5) Uani 1 1 d . . .
C22 C -0.0014(2) 0.21444(13) 0.44154(19) 0.0562(6) Uani 1 1 d . . .
H22 H -0.0770 0.1860 0.3931 0.0693(14) Uiso 1 1 calc R . .
C23 C -0.0110(3) 0.25824(16) 0.5381(2) 0.0754(8) Uani 1 1 d . . .
H23 H -0.0926 0.2596 0.5536 0.0693(14) Uiso 1 1 calc R . .
C24 C 0.0993(4) 0.29950(16) 0.6108(2) 0.0836(9) Uani 1 1 d . . .
H24 H 0.0927 0.3282 0.6765 0.0693(14) Uiso 1 1 calc R . .
C25 C 0.2190(4) 0.29870(15) 0.5874(2) 0.0812(9) Uani 1 1 d . . .
H25 H 0.2937 0.3271 0.6370 0.0693(14) Uiso 1 1 calc R . .
C26 C 0.2303(3) 0.25557(12) 0.48938(19) 0.0596(6) Uani 1 1 d . . .
H26 H 0.3124 0.2560 0.4736 0.0693(14) Uiso 1 1 calc R . .
C27 C 0.3625(2) 0.34878(11) 0.27503(17) 0.0451(5) Uani 1 1 d . . .
C28 C 0.4435(2) 0.30359(13) 0.2443(2) 0.0540(5) Uani 1 1 d . . .
H28 H 0.4167 0.2709 0.1763 0.0693(14) Uiso 1 1 calc R . .
C29 C 0.5633(2) 0.30597(16) 0.3126(2) 0.0720(7) Uani 1 1 d . . .
H29 H 0.6170 0.2761 0.2894 0.0693(14) Uiso 1 1 calc R . .
C30 C 0.6028(3) 0.35218(18) 0.4140(3) 0.0844(9) Uani 1 1 d . . .
H30 H 0.6828 0.3531 0.4605 0.0693(14) Uiso 1 1 calc R . .
C31 C 0.5244(3) 0.39746(18) 0.4477(3) 0.0876(9) Uani 1 1 d . . .
H31 H 0.5517 0.4292 0.5167 0.0693(14) Uiso 1 1 calc R . .
C32 C 0.4045(3) 0.39581(14) 0.3789(2) 0.0664(7) Uani 1 1 d . . .
H32 H 0.3517 0.4263 0.4022 0.0693(14) Uiso 1 1 calc R . .
C33 C 0.24139(19) 0.39491(11) 0.06054(17) 0.0421(4) Uani 1 1 d . . .
C34 C 0.3492(2) 0.39321(14) 0.0132(2) 0.0609(6) Uani 1 1 d . . .
H34 H 0.4083 0.3657 0.0466 0.0693(14) Uiso 1 1 calc R . .
C35 C 0.3718(3) 0.43149(17) -0.0831(2) 0.0790(8) Uani 1 1 d . . .
H35 H 0.4446 0.4286 -0.1143 0.0693(14) Uiso 1 1 calc R . .
C36 C 0.2876(3) 0.47344(16) -0.1323(2) 0.0756(8) Uani 1 1 d . . .
H36 H 0.3037 0.4999 -0.1961 0.0693(14) Uiso 1 1 calc R . .
C37 C 0.1790(3) 0.47645(15) -0.0873(2) 0.0698(7) Uani 1 1 d . . .
H37 H 0.1213 0.5048 -0.1207 0.0693(14) Uiso 1 1 calc R . .
C38 C 0.1553(2) 0.43693(13) 0.00863(19) 0.0557(5) Uani 1 1 d . . .
H38 H 0.0811 0.4387 0.0382 0.0693(14) Uiso 1 1 calc R . .
C39 C 0.1275(2) 0.40462(11) 0.25564(16) 0.0428(4) Uani 1 1 d . . .
C40 C 0.0101(2) 0.37948(12) 0.29069(17) 0.0509(5) Uani 1 1 d . . .
H40 H -0.0317 0.3270 0.2792 0.0693(14) Uiso 1 1 calc R . .
C41 C -0.0466(3) 0.43190(15) 0.3430(2) 0.0687(7) Uani 1 1 d . . .
H41 H -0.1261 0.4142 0.3656 0.0693(14) Uiso 1 1 calc R . .
C42 C 0.0142(3) 0.50921(14) 0.3614(2) 0.0699(8) Uani 1 1 d . . .
H42 H -0.0233 0.5438 0.3976 0.0693(14) Uiso 1 1 calc R . .
C43 C 0.1301(3) 0.53582(13) 0.3265(2) 0.0678(7) Uani 1 1 d . . .
H43 H 0.1705 0.5886 0.3377 0.0693(14) Uiso 1 1 calc R . .
C44 C 0.1874(2) 0.48415(12) 0.27428(19) 0.0566(6) Uani 1 1 d . . .
H44 H 0.2665 0.5025 0.2514 0.0693(14) Uiso 1 1 calc R . .
D1 D -0.0187(18) 0.2282(10) 0.1850(15) 0.040(5) Uiso 1 1 d . . .
D2 D -0.086(2) 0.0774(13) 0.0118(19) 0.056(7) Uiso 1 1 d . . .
D3 D 0.140(2) 0.0776(13) -0.0010(19) 0.061(7) Uiso 1 1 d . . .
D4 D 0.241(2) 0.2074(13) -0.0607(19) 0.059(7) Uiso 1 1 d . . .
D5 D 0.065(2) 0.2798(12) -0.0906(18) 0.045(6) Uiso 1 1 d . . .
CT01 C 0.0452 0.1701 -0.0416 0.010 Uiso 0.00 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ru Ru -1.2594 0.8363 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
D D 0.0000 0.0000 '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'
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
D1 Ru1 CT01 124.7(7) . . ?
D1 Ru1 C1 93.3(7) . . ?
CT01 Ru1 C1 33.02(5) . . ?
D1 Ru1 C5 119.9(7) . . ?
CT01 Ru1 C5 32.28(6) . . ?
C1 Ru1 C5 37.01(7) . . ?
D1 Ru1 C2 101.9(7) . . ?
CT01 Ru1 C2 32.57(6) . . ?
C1 Ru1 C2 37.21(7) . . ?
C5 Ru1 C2 61.37(8) . . ?
D1 Ru1 P1 74.2(7) . . ?
CT01 Ru1 P1 129.969(17) . . ?
C1 Ru1 P1 137.74(5) . . ?
C5 Ru1 P1 160.91(6) . . ?
C2 Ru1 P1 104.97(6) . . ?
D1 Ru1 C3 136.7(7) . . ?
CT01 Ru1 C3 31.67(6) . . ?
C1 Ru1 C3 61.29(7) . . ?
C5 Ru1 C3 60.34(9) . . ?
C2 Ru1 C3 36.64(8) . . ?
P1 Ru1 C3 100.63(7) . . ?
D1 Ru1 P2 87.3(7) . . ?
CT01 Ru1 P2 126.293(14) . . ?
C1 Ru1 P2 122.68(5) . . ?
C5 Ru1 P2 96.09(6) . . ?
C2 Ru1 P2 157.37(6) . . ?
P1 Ru1 P2 97.38(2) . . ?
C3 Ru1 P2 135.48(7) . . ?
D1 Ru1 C4 154.4(7) . . ?
CT01 Ru1 C4 31.82(6) . . ?
C1 Ru1 C4 61.41(7) . . ?
C5 Ru1 C4 36.57(8) . . ?
C2 Ru1 C4 60.75(9) . . ?
P1 Ru1 C4 126.32(6) . . ?
C3 Ru1 C4 35.49(9) . . ?
P2 Ru1 C4 102.90(7) . . ?
C21 P1 C15 103.04(9) . . ?
C21 P1 C9 99.98(9) . . ?
C15 P1 C9 101.59(8) . . ?
C21 P1 Ru1 117.36(6) . . ?
C15 P1 Ru1 119.60(6) . . ?
C9 P1 Ru1 112.43(7) . . ?
C39 P2 C27 102.55(9) . . ?
C39 P2 C33 98.95(9) . . ?
C27 P2 C33 102.15(9) . . ?
C39 P2 Ru1 120.90(7) . . ?
C27 P2 Ru1 118.09(6) . . ?
C33 P2 Ru1 111.10(6) . . ?
B3 B1 B2 59.96(15) . . ?
B3 B1 B6 107.86(17) . . ?
B2 B1 B6 59.65(15) . . ?
B3 B1 B4 59.64(15) . . ?
B2 B1 B4 107.46(18) . . ?
B6 B1 B4 108.04(18) . . ?
B3 B1 B5 107.64(18) . . ?
B2 B1 B5 107.49(17) . . ?
B6 B1 B5 60.14(15) . . ?
B4 B1 B5 59.99(15) . . ?
C7 B2 B6 106.28(16) . . ?
C7 B2 B3 59.13(13) . . ?
B6 B2 B3 108.37(19) . . ?
C7 B2 B7 59.36(12) . . ?
B6 B2 B7 60.14(14) . . ?
B3 B2 B7 108.26(17) . . ?
C7 B2 B1 105.97(17) . . ?
B6 B2 B1 60.25(15) . . ?
B3 B2 B1 60.00(15) . . ?
B7 B2 B1 108.28(18) . . ?
C7 B3 B4 105.75(17) . . ?
C7 B3 B10 59.04(12) . . ?
B4 B3 B10 60.07(14) . . ?
C7 B3 B2 58.54(13) . . ?
B4 B3 B2 108.14(19) . . ?
B10 B3 B2 107.56(17) . . ?
C7 B3 B1 105.55(17) . . ?
B4 B3 B1 60.41(15) . . ?
B10 B3 B1 108.30(18) . . ?
B2 B3 B1 60.05(15) . . ?
B3 B4 B10 60.10(14) . . ?
B3 B4 B1 59.95(15) . . ?
B10 B4 B1 107.96(19) . . ?
B3 B4 B5 107.95(19) . . ?
B10 B4 B5 107.74(17) . . ?
B1 B4 B5 60.05(15) . . ?
B3 B4 B9 108.42(17) . . ?
B10 B4 B9 60.19(14) . . ?
B1 B4 B9 108.18(18) . . ?
B5 B4 B9 59.82(15) . . ?
B8 B5 B9 60.27(14) . . ?
B8 B5 B4 108.26(17) . . ?
B9 B5 B4 60.15(14) . . ?
B8 B5 B1 108.34(18) . . ?
B9 B5 B1 108.37(18) . . ?
B4 B5 B1 59.96(15) . . ?
B8 B5 B6 60.32(14) . . ?
B9 B5 B6 108.39(17) . . ?
B4 B5 B6 107.73(19) . . ?
B1 B5 B6 59.76(15) . . ?
B2 B6 B7 60.15(14) . . ?
B2 B6 B1 60.10(15) . . ?
B7 B6 B1 108.17(17) . . ?
B2 B6 B5 107.81(18) . . ?
B7 B6 B5 107.37(17) . . ?
B1 B6 B5 60.10(15) . . ?
B2 B6 B8 108.00(17) . . ?
B7 B6 B8 59.93(13) . . ?
B1 B6 B8 107.88(18) . . ?
B5 B6 B8 59.40(15) . . ?
C7 B7 C6 59.14(11) . . ?
C7 B7 B6 105.19(17) . . ?
C6 B7 B6 105.62(17) . . ?
C7 B7 B2 58.39(13) . . ?
C6 B7 B2 105.94(16) . . ?
B6 B7 B2 59.71(14) . . ?
C7 B7 B8 106.01(16) . . ?
C6 B7 B8 58.54(12) . . ?
B6 B7 B8 60.33(14) . . ?
B2 B7 B8 107.97(18) . . ?
C6 B8 B5 105.47(16) . . ?
C6 B8 B7 59.50(12) . . ?
B5 B8 B7 107.92(17) . . ?
C6 B8 B9 58.45(12) . . ?
B5 B8 B9 60.14(14) . . ?
B7 B8 B9 107.79(16) . . ?
C6 B8 B6 105.91(16) . . ?
B5 B8 B6 60.28(15) . . ?
B7 B8 B6 59.74(14) . . ?
B9 B8 B6 108.26(17) . . ?
C6 B9 B5 105.43(17) . . ?
C6 B9 B8 58.95(12) . . ?
B5 B9 B8 59.59(14) . . ?
C6 B9 B10 59.32(12) . . ?
B5 B9 B10 107.42(18) . . ?
B8 B9 B10 107.63(16) . . ?
C6 B9 B4 105.75(17) . . ?
B5 B9 B4 60.03(15) . . ?
B8 B9 B4 107.63(18) . . ?
B10 B9 B4 59.57(14) . . ?
C7 B10 C6 59.35(11) . . ?
C7 B10 B4 105.47(17) . . ?
C6 B10 B4 105.41(16) . . ?
C7 B10 B3 58.91(13) . . ?
C6 B10 B3 106.58(16) . . ?
B4 B10 B3 59.84(15) . . ?
C7 B10 B9 106.02(16) . . ?
C6 B10 B9 58.20(12) . . ?
B4 B10 B9 60.25(14) . . ?
B3 B10 B9 108.26(17) . . ?
CT01 C1 C5 53.30(12) . . ?
CT01 C1 C2 53.57(12) . . ?
C5 C1 C2 106.87(18) . . ?
CT01 C1 C6 174.81(16) . . ?
C5 C1 C6 125.87(17) . . ?
C2 C1 C6 126.96(17) . . ?
CT01 C1 Ru1 58.58(7) . . ?
C5 C1 Ru1 71.78(10) . . ?
C2 C1 Ru1 71.71(10) . . ?
C6 C1 Ru1 126.56(12) . . ?
D2 C2 CT01 174.0(15) . . ?
D2 C2 C3 124.6(14) . . ?
CT01 C2 C3 53.28(14) . . ?
D2 C2 C1 127.4(14) . . ?
CT01 C2 C1 54.26(12) . . ?
C3 C2 C1 107.5(2) . . ?
D2 C2 Ru1 116.1(14) . . ?
CT01 C2 Ru1 58.26(8) . . ?
C3 C2 Ru1 72.79(12) . . ?
C1 C2 Ru1 71.08(10) . . ?
D3 C3 CT01 174.5(14) . . ?
D3 C3 C4 128.2(14) . . ?
CT01 C3 C4 55.10(15) . . ?
D3 C3 C2 122.2(14) . . ?
CT01 C3 C2 54.22(13) . . ?
C4 C3 C2 109.3(2) . . ?
D3 C3 Ru1 127.0(14) . . ?
CT01 C3 Ru1 57.09(8) . . ?
C4 C3 Ru1 72.93(12) . . ?
C2 C3 Ru1 70.57(11) . . ?
D4 C4 CT01 178.7(15) . . ?
D4 C4 C3 125.6(15) . . ?
CT01 C4 C3 54.12(14) . . ?
D4 C4 C5 126.8(15) . . ?
CT01 C4 C5 53.42(13) . . ?
C3 C4 C5 107.5(2) . . ?
D4 C4 Ru1 124.8(14) . . ?
CT01 C4 Ru1 56.41(8) . . ?
C3 C4 Ru1 71.58(13) . . ?
C5 C4 Ru1 69.92(11) . . ?
D5 C5 CT01 175.5(15) . . ?
D5 C5 C1 122.3(15) . . ?
CT01 C5 C1 54.64(11) . . ?
D5 C5 C4 128.9(15) . . ?
CT01 C5 C4 54.07(14) . . ?
C1 C5 C4 108.7(2) . . ?
D5 C5 Ru1 118.2(15) . . ?
CT01 C5 Ru1 58.30(8) . . ?
C1 C5 Ru1 71.21(11) . . ?
C4 C5 Ru1 73.51(12) . . ?
C1 C6 C7 115.04(14) . . ?
C1 C6 B9 123.75(15) . . ?
C7 C6 B9 110.00(15) . . ?
C1 C6 B8 125.45(15) . . ?
C7 C6 B8 109.51(14) . . ?
B9 C6 B8 62.60(14) . . ?
C1 C6 B10 115.58(15) . . ?
C7 C6 B10 60.07(12) . . ?
B9 C6 B10 62.48(13) . . ?
B8 C6 B10 113.10(15) . . ?
C1 C6 B7 117.63(15) . . ?
C7 C6 B7 60.13(12) . . ?
B9 C6 B7 113.15(16) . . ?
B8 C6 B7 61.96(13) . . ?
B10 C6 B7 111.49(15) . . ?
C8 C7 B2 121.64(17) . . ?
C8 C7 C6 118.05(16) . . ?
B2 C7 C6 110.27(15) . . ?
C8 C7 B3 122.24(17) . . ?
B2 C7 B3 62.33(14) . . ?
C6 C7 B3 110.06(15) . . ?
C8 C7 B10 117.99(17) . . ?
B2 C7 B10 113.11(16) . . ?
C6 C7 B10 60.58(12) . . ?
B3 C7 B10 62.06(13) . . ?
C8 C7 B7 117.10(18) . . ?
B2 C7 B7 62.25(13) . . ?
C6 C7 B7 60.73(12) . . ?
B3 C7 B7 113.20(16) . . ?
B10 C7 B7 112.43(16) . . ?
C14 C9 C10 117.76(18) . . ?
C14 C9 P1 118.75(15) . . ?
C10 C9 P1 123.48(15) . . ?
C9 C10 C11 120.8(2) . . ?
C12 C11 C10 120.6(2) . . ?
C11 C12 C13 119.7(2) . . ?
C12 C13 C14 120.0(2) . . ?
C9 C14 C13 121.2(2) . . ?
C20 C15 C16 117.56(18) . . ?
C20 C15 P1 118.60(14) . . ?
C16 C15 P1 123.83(15) . . ?
C17 C16 C15 120.6(2) . . ?
C18 C17 C16 120.5(2) . . ?
C17 C18 C19 119.8(2) . . ?
C18 C19 C20 120.1(2) . . ?
C19 C20 C15 121.49(19) . . ?
C26 C21 C22 117.8(2) . . ?
C26 C21 P1 122.90(17) . . ?
C22 C21 P1 119.15(17) . . ?
C23 C22 C21 121.0(3) . . ?
C24 C23 C22 120.1(3) . . ?
C25 C24 C23 120.1(3) . . ?
C24 C25 C26 120.5(3) . . ?
C21 C26 C25 120.4(3) . . ?
C28 C27 C32 117.7(2) . . ?
C28 C27 P2 117.65(16) . . ?
C32 C27 P2 124.43(18) . . ?
C29 C28 C27 121.5(2) . . ?
C30 C29 C28 120.0(3) . . ?
C29 C30 C31 120.1(3) . . ?
C30 C31 C32 120.0(3) . . ?
C31 C32 C27 120.6(3) . . ?
C34 C33 C38 117.65(19) . . ?
C34 C33 P2 122.48(16) . . ?
C38 C33 P2 119.64(16) . . ?
C33 C34 C35 121.6(2) . . ?
C36 C35 C34 120.2(3) . . ?
C35 C36 C37 119.7(2) . . ?
C36 C37 C38 120.0(2) . . ?
C33 C38 C37 120.8(2) . . ?
C40 C39 C44 117.95(19) . . ?
C40 C39 P2 121.40(15) . . ?
C44 C39 P2 120.60(17) . . ?
C39 C40 C41 120.8(2) . . ?
C42 C41 C40 120.3(3) . . ?
C41 C42 C43 120.1(2) . . ?
C42 C43 C44 120.0(2) . . ?
C43 C44 C39 120.8(2) . . ?
C3 CT01 C5 143.28(16) . . ?
C3 CT01 C2 72.50(16) . . ?
C5 CT01 C2 144.22(14) . . ?
C3 CT01 C4 70.78(16) . . ?
C5 CT01 C4 72.51(15) . . ?
C2 CT01 C4 143.28(15) . . ?
C3 CT01 C1 144.66(16) . . ?
C5 CT01 C1 72.06(12) . . ?
C2 CT01 C1 72.16(13) . . ?
C4 CT01 C1 144.56(15) . . ?
C3 CT01 Ru1 91.25(10) . . ?
C5 CT01 Ru1 89.42(9) . . ?
C2 CT01 Ru1 89.17(10) . . ?
C4 CT01 Ru1 91.77(10) . . ?
C1 CT01 Ru1 88.40(8) . . ?
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 D1 1.553(18) . ?
Ru1 CT01 1.9071(3) . ?
Ru1 C1 2.2339(18) . ?
Ru1 C5 2.241(2) . ?
Ru1 C2 2.2422(19) . ?
Ru1 P1 2.2663(6) . ?
Ru1 C3 2.271(2) . ?
Ru1 P2 2.2742(6) . ?
Ru1 C4 2.288(2) . ?
P1 C21 1.848(2) . ?
P1 C15 1.8518(19) . ?
P1 C9 1.8616(19) . ?
P2 C39 1.842(2) . ?
P2 C27 1.851(2) . ?
P2 C33 1.857(2) . ?
B1 B3 1.770(4) . ?
B1 B2 1.771(4) . ?
B1 B6 1.773(4) . ?
B1 B4 1.778(4) . ?
B1 B5 1.779(4) . ?
B2 C7 1.704(3) . ?
B2 B6 1.763(4) . ?
B2 B3 1.769(4) . ?
B2 B7 1.771(3) . ?
B3 C7 1.714(3) . ?
B3 B4 1.764(4) . ?
B3 B10 1.769(3) . ?
B4 B10 1.768(3) . ?
B4 B5 1.778(4) . ?
B4 B9 1.780(4) . ?
B5 B8 1.764(4) . ?
B5 B9 1.774(4) . ?
B5 B6 1.780(4) . ?
B6 B7 1.770(3) . ?
B6 B8 1.781(3) . ?
B7 C7 1.721(3) . ?
B7 C6 1.732(3) . ?
B7 B8 1.774(4) . ?
B8 C6 1.714(3) . ?
B8 B9 1.776(4) . ?
B9 C6 1.705(3) . ?
B9 B10 1.779(4) . ?
B10 C7 1.717(3) . ?
B10 C6 1.725(3) . ?
C1 CT01 1.2177(18) . ?
C1 C5 1.420(3) . ?
C1 C2 1.428(3) . ?
C1 C6 1.492(2) . ?
C2 D2 0.90(2) . ?
C2 CT01 1.207(2) . ?
C2 C3 1.419(3) . ?
C3 D3 0.95(2) . ?
C3 CT01 1.193(2) . ?
C3 C4 1.390(3) . ?
C4 D4 0.90(2) . ?
C4 CT01 1.207(2) . ?
C4 C5 1.422(3) . ?
C5 D5 0.84(2) . ?
C5 CT01 1.197(2) . ?
C6 C7 1.704(2) . ?
C7 C8 1.511(3) . ?
C9 C14 1.389(3) . ?
C9 C10 1.390(3) . ?
C10 C11 1.394(3) . ?
C11 C12 1.367(3) . ?
C12 C13 1.375(3) . ?
C13 C14 1.393(3) . ?
C15 C20 1.389(3) . ?
C15 C16 1.397(3) . ?
C16 C17 1.390(3) . ?
C17 C18 1.369(3) . ?
C18 C19 1.376(3) . ?
C19 C20 1.381(3) . ?
C21 C26 1.384(3) . ?
C21 C22 1.398(3) . ?
C22 C23 1.382(3) . ?
C23 C24 1.367(4) . ?
C24 C25 1.363(4) . ?
C25 C26 1.396(3) . ?
C27 C28 1.386(3) . ?
C27 C32 1.395(3) . ?
C28 C29 1.382(3) . ?
C29 C30 1.364(4) . ?
C30 C31 1.377(4) . ?
C31 C32 1.389(4) . ?
C33 C34 1.376(3) . ?
C33 C38 1.391(3) . ?
C34 C35 1.386(3) . ?
C35 C36 1.365(4) . ?
C36 C37 1.373(4) . ?
C37 C38 1.395(3) . ?
C39 C40 1.381(3) . ?
C39 C44 1.400(3) . ?
C40 C41 1.394(3) . ?
C41 C42 1.367(4) . ?
C42 C43 1.369(4) . ?
C43 C44 1.387(3) . ?
