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#$Date: 2018-08-17 01:15:30 +0300 (Fri, 17 Aug 2018) $
#$Revision: 209830 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/07/49/4074953.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_4074953
loop_
_publ_author_name
'Hermatschweiler, René'
'Fernández, Ignacio'
'Pregosin, Paul S.'
'Breher, Frank'
_publ_section_title
;
 Catalytic Allylic Alkylation and Allylic Phenolation Reactions with
 Ruthenium Complexes. Solid-State Structures of a Model Catalytic DMF
 Intermediate, [Ru(Cp*)(Cl)(η3-C3H5)(DMF)](PF6), and a New Tetranuclear
 Salt, [Ru(Cp){Ru(Cp)(η6-p-CH3C6H4CN)}3](PF6)4
;
_journal_coden_ASTM              ORGND7
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1440
_journal_page_last               1447
_journal_paper_doi               10.1021/om051050l
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C44 H41 N3 Ru4, 4(F6 P)'
_chemical_formula_sum            'C44 H41 F24 N3 P4 Ru4'
_chemical_formula_weight         1595.96
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   17.5476(5)
_cell_length_b                   17.5476(5)
_cell_length_c                   30.2034(17)
_cell_measurement_temperature    200(2)
_cell_volume                     8054.2(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep32 for Windows'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker Apex with CCD'
_diffrn_measurement_method       'phi and omega 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  0.0756
_diffrn_reflns_av_sigmaI/netI    0.0861
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            17798
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    1.343
_exptl_absorpt_correction_T_max  0.9867
_exptl_absorpt_correction_T_min  0.9736
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.974
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular shaped crystal'
_exptl_crystal_F_000             4668
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.994
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         4187
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0458
_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)+(0.0203P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0939
_reflns_number_gt                3465
_reflns_number_total             4187
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om051050lsi20051208_101828.cif
_cod_data_source_block           '[Ru(Cp){Ru(Cp)(p-CH3C6H4CN)}3](PF6)4_14'
_cod_original_sg_symbol_Hall     R3-2"c
_cod_original_sg_symbol_H-M      R3c
_cod_database_code               4074953
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
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
Ru1 Ru 0.40420(3) 0.36375(3) 0.166236(12) 0.03977(13) Uani 1 1 d .
Ru2 Ru 0.6667 0.3333 0.03971(3) 0.03856(18) Uani 1 3 d S
C12 C 0.5188(4) 0.4385(4) 0.1248(2) 0.0437(13) Uani 1 1 d .
C11 C 0.4475(5) 0.4394(4) 0.1054(2) 0.0468(14) Uani 1 1 d .
H11 H 0.4308 0.4191 0.0759 0.056 Uiso 1 1 calc R
C13 C 0.5431(5) 0.4656(4) 0.1699(2) 0.0505(15) Uani 1 1 d .
H13 H 0.5908 0.4635 0.1836 0.061 Uiso 1 1 calc R
C14 C 0.4937(5) 0.4950(5) 0.1927(2) 0.0544(17) Uani 1 1 d .
H14 H 0.5083 0.5124 0.2227 0.065 Uiso 1 1 calc R
C10 C 0.4005(5) 0.4704(5) 0.1295(2) 0.0552(17) Uani 1 1 d .
H10 H 0.3522 0.4714 0.1160 0.066 Uiso 1 1 calc R
C15 C 0.4235(5) 0.5004(4) 0.1739(2) 0.0488(16) Uani 1 1 d .
P1 P 0.66376(14) 0.74345(15) 0.17357(7) 0.0666(6) Uani 1 1 d .
F1 F 0.6995(10) 0.6918(11) 0.1558(7) 0.264(10) Uani 1 1 d .
N1 N 0.6037(3) 0.3786(3) 0.08014(18) 0.0451(12) Uani 1 1 d .
C16 C 0.5672(4) 0.4035(4) 0.1005(2) 0.0454(13) Uani 1 1 d .
F2 F 0.6240(5) 0.6786(5) 0.2135(2) 0.163(5) Uani 1 1 d .
C21 C 0.3859(7) 0.2355(5) 0.1784(4) 0.077(3) Uani 1 1 d .
H21 H 0.4289 0.2195 0.1714 0.092 Uiso 1 1 calc R
F3 F 0.5792(4) 0.6881(5) 0.1473(2) 0.125(3) Uani 1 1 d .
C20 C 0.3816(9) 0.2703(6) 0.2170(4) 0.092(3) Uani 1 1 d .
H20 H 0.4215 0.2842 0.2409 0.110 Uiso 1 1 calc R
C17 C 0.3755(6) 0.5347(5) 0.1992(3) 0.075(2) Uani 1 1 d .
H17A H 0.3208 0.4855 0.2108 0.113 Uiso 1 1 calc R
H17B H 0.3615 0.5709 0.1798 0.113 Uiso 1 1 calc R
H17C H 0.4121 0.5707 0.2239 0.113 Uiso 1 1 calc R
C22 C 0.3213(9) 0.2260(5) 0.1507(3) 0.095(4) Uani 1 1 d .
H22 H 0.3103 0.2040 0.1212 0.114 Uiso 1 1 calc R
C23 C 0.2726(6) 0.2571(6) 0.1763(5) 0.093(3) Uani 1 1 d U
H23 H 0.2222 0.2600 0.1674 0.111 Uiso 1 1 calc R
F4 F 0.7480(5) 0.8019(5) 0.2022(3) 0.140(3) Uani 1 1 d .
F5 F 0.7017(6) 0.8101(5) 0.1362(2) 0.162(4) Uani 1 1 d .
F6 F 0.6264(8) 0.7986(9) 0.1970(4) 0.206(5) Uani 1 1 d .
C24 C 0.3159(9) 0.2819(7) 0.2167(4) 0.103(4) Uani 1 1 d .
H24 H 0.2986 0.3045 0.2408 0.123 Uiso 1 1 calc R
P2 P 0.6667 0.3333 0.22982(14) 0.0672(9) Uani 1 3 d S
F8 F 0.6162(8) 0.3673(8) 0.2554(5) 0.212(6) Uani 1 1 d .
C30 C 0.5889(7) 0.2839(8) -0.0194(3) 0.059(2) Uani 0.83333 1 d P
H30 H 0.5272 0.2449 -0.0200 0.071 Uiso 0.83333 1 calc PR
C31 C 0.6187(8) 0.3616(9) -0.0191(3) 0.064(3) Uani 0.83333 1 d P
H31 H 0.5796 0.3843 -0.0185 0.077 Uiso 0.83333 1 calc PR
F7 F 0.5864(6) 0.2827(6) 0.1982(5) 0.178(4) 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 0.0000 0.0000 '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'
F F 0.0171 0.0103 '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'
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
C20 Ru1 C24 34.6(5) . .
C20 Ru1 C21 36.4(4) . .
C24 Ru1 C21 59.6(4) . .
C20 Ru1 C23 61.5(5) . .
C24 Ru1 C23 37.8(5) . .
C21 Ru1 C23 61.9(4) . .
C20 Ru1 C22 62.2(4) . .
C24 Ru1 C22 63.0(4) . .
C21 Ru1 C22 36.7(4) . .
C23 Ru1 C22 39.2(4) . .
C20 Ru1 C12 129.8(5) . .
C24 Ru1 C12 164.0(5) . .
C21 Ru1 C12 110.0(3) . .
C23 Ru1 C12 151.4(4) . .
C22 Ru1 C12 117.0(3) . .
C20 Ru1 C11 162.4(4) . .
C24 Ru1 C11 158.5(5) . .
C21 Ru1 C11 127.7(3) . .
C23 Ru1 C11 123.2(4) . .
C22 Ru1 C11 109.6(3) . .
C12 Ru1 C11 37.4(3) . .
C20 Ru1 C13 107.1(4) . .
C24 Ru1 C13 130.6(5) . .
C21 Ru1 C13 111.7(3) . .
C23 Ru1 C13 168.0(4) . .
C22 Ru1 C13 141.0(4) . .
C12 Ru1 C13 38.5(3) . .
C11 Ru1 C13 68.7(3) . .
C20 Ru1 C14 107.9(3) . .
C24 Ru1 C14 110.2(4) . .
C21 Ru1 C14 134.0(4) . .
C23 Ru1 C14 139.4(4) . .
C22 Ru1 C14 169.9(4) . .
C12 Ru1 C14 67.3(2) . .
C11 Ru1 C14 79.5(3) . .
C13 Ru1 C14 37.1(3) . .
C20 Ru1 C10 160.4(4) . .
C24 Ru1 C10 127.6(5) . .
C21 Ru1 C10 157.9(4) . .
C23 Ru1 C10 109.6(3) . .
C22 Ru1 C10 123.5(4) . .
C12 Ru1 C10 66.9(3) . .
C11 Ru1 C10 37.3(2) . .
C13 Ru1 C10 80.0(3) . .
C14 Ru1 C10 66.5(3) . .
C20 Ru1 C15 127.9(4) . .
C24 Ru1 C15 108.3(4) . .
C21 Ru1 C15 164.3(4) . .
C23 Ru1 C15 115.9(4) . .
C22 Ru1 C15 150.4(5) . .
C12 Ru1 C15 79.3(2) . .
C11 Ru1 C15 67.4(2) . .
C13 Ru1 C15 67.3(3) . .
C14 Ru1 C15 36.7(3) . .
C10 Ru1 C15 37.1(3) . .
N1 Ru2 N1 88.3(2) . 3_665
N1 Ru2 N1 88.3(2) . 2_655
N1 Ru2 N1 88.3(2) 3_665 2_655
N1 Ru2 C31 93.1(3) . .
N1 Ru2 C31 137.5(4) 3_665 .
N1 Ru2 C31 134.2(4) 2_655 .
N1 Ru2 C31 137.5(4) . 2_655
N1 Ru2 C31 134.2(4) 3_665 2_655
N1 Ru2 C31 93.1(3) 2_655 2_655
C31 Ru2 C31 57.0(4) . 2_655
N1 Ru2 C31 134.2(4) . 3_665
N1 Ru2 C31 93.1(3) 3_665 3_665
N1 Ru2 C31 137.5(4) 2_655 3_665
C31 Ru2 C31 57.0(4) . 3_665
C31 Ru2 C31 57.0(4) 2_655 3_665
N1 Ru2 C30 104.3(3) . 3_665
N1 Ru2 C30 107.1(4) 3_665 3_665
N1 Ru2 C30 160.1(3) 2_655 3_665
C31 Ru2 C30 31.9(4) . 3_665
C31 Ru2 C30 67.2(4) 2_655 3_665
C31 Ru2 C30 32.3(4) 3_665 3_665
N1 Ru2 C30 107.1(4) . .
N1 Ru2 C30 160.1(3) 3_665 .
N1 Ru2 C30 104.3(3) 2_655 .
C31 Ru2 C30 32.3(4) . .
C31 Ru2 C30 31.9(4) 2_655 .
C31 Ru2 C30 67.2(4) 3_665 .
C30 Ru2 C30 57.6(4) 3_665 .
N1 Ru2 C30 160.1(3) . 2_655
N1 Ru2 C30 104.3(3) 3_665 2_655
N1 Ru2 C30 107.1(4) 2_655 2_655
C31 Ru2 C30 67.2(4) . 2_655
C31 Ru2 C30 32.3(4) 2_655 2_655
C31 Ru2 C30 31.9(4) 3_665 2_655
C30 Ru2 C30 57.6(4) 3_665 2_655
C30 Ru2 C30 57.6(4) . 2_655
C11 C12 C13 121.1(6) . .
C11 C12 C16 120.4(6) . .
C13 C12 C16 118.4(6) . .
C11 C12 Ru1 71.4(4) . .
C13 C12 Ru1 71.6(3) . .
C16 C12 Ru1 126.3(4) . .
C12 C11 C10 119.7(6) . .
C12 C11 Ru1 71.2(3) . .
C10 C11 Ru1 72.7(4) . .
C12 C11 H11 120.1 . .
C10 C11 H11 120.1 . .
Ru1 C11 H11 128.1 . .
C14 C13 C12 117.0(7) . .
C14 C13 Ru1 71.5(4) . .
C12 C13 Ru1 69.9(4) . .
C14 C13 H13 121.5 . .
C12 C13 H13 121.5 . .
Ru1 C13 H13 129.3 . .
C13 C14 C15 123.7(6) . .
C13 C14 Ru1 71.4(4) . .
C15 C14 Ru1 74.4(4) . .
C13 C14 H14 118.1 . .
C15 C14 H14 118.1 . .
Ru1 C14 H14 128.5 . .
C11 C10 C15 121.4(7) . .
C11 C10 Ru1 70.0(3) . .
C15 C10 Ru1 73.5(4) . .
C11 C10 H10 119.3 . .
C15 C10 H10 119.3 . .
Ru1 C10 H10 129.7 . .
C14 C15 C10 117.0(6) . .
C14 C15 C17 121.2(7) . .
C10 C15 C17 121.8(7) . .
C14 C15 Ru1 68.9(4) . .
C10 C15 Ru1 69.3(4) . .
C17 C15 Ru1 132.4(5) . .
F1 P1 F5 92.7(10) . .
F1 P1 F3 89.8(7) . .
F5 P1 F3 91.0(4) . .
F1 P1 F2 90.3(10) . .
F5 P1 F2 176.8(7) . .
F3 P1 F2 89.9(4) . .
F1 P1 F4 93.0(7) . .
F5 P1 F4 89.9(4) . .
F3 P1 F4 177.1(6) . .
F2 P1 F4 89.0(4) . .
F1 P1 F6 175.3(10) . .
F5 P1 F6 91.0(7) . .
F3 P1 F6 93.1(6) . .
F2 P1 F6 86.0(7) . .
F4 P1 F6 84.1(6) . .
C16 N1 Ru2 176.7(5) . .
N1 C16 C12 176.8(7) . .
C20 C21 C22 111.1(10) . .
C20 C21 Ru1 71.4(5) . .
C22 C21 Ru1 72.5(5) . .
C20 C21 H21 124.4 . .
C22 C21 H21 124.4 . .
Ru1 C21 H21 123.2 . .
C24 C20 C21 109.4(11) . .
C24 C20 Ru1 72.9(6) . .
C21 C20 Ru1 72.2(5) . .
C24 C20 H20 125.3 . .
C21 C20 H20 125.3 . .
Ru1 C20 H20 121.3 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C21 C22 C23 103.9(9) . .
C21 C22 Ru1 70.9(5) . .
C23 C22 Ru1 69.9(5) . .
C21 C22 H22 128.1 . .
C23 C22 H22 128.1 . .
Ru1 C22 H22 123.0 . .
C24 C23 C22 104.7(10) . .
C24 C23 Ru1 70.7(5) . .
C22 C23 Ru1 70.9(5) . .
C24 C23 H23 127.6 . .
C22 C23 H23 127.6 . .
Ru1 C23 H23 122.6 . .
C20 C24 C23 110.8(11) . .
C20 C24 Ru1 72.6(6) . .
C23 C24 Ru1 71.5(6) . .
C20 C24 H24 124.6 . .
C23 C24 H24 124.6 . .
Ru1 C24 H24 122.9 . .
F8 P2 F8 96.0(8) . 3_665
F8 P2 F8 96.0(9) . 2_655
F8 P2 F8 96.0(8) 3_665 2_655
F8 P2 F7 89.9(6) . .
F8 P2 F7 172.9(9) 3_665 .
F8 P2 F7 87.4(7) 2_655 .
F8 P2 F7 87.4(7) . 3_665
F8 P2 F7 89.9(6) 3_665 3_665
F8 P2 F7 172.9(9) 2_655 3_665
F7 P2 F7 86.4(8) . 3_665
F8 P2 F7 172.9(9) . 2_655
F8 P2 F7 87.3(7) 3_665 2_655
F8 P2 F7 89.9(6) 2_655 2_655
F7 P2 F7 86.4(8) . 2_655
F7 P2 F7 86.4(8) 3_665 2_655
C31 C30 C31 118.0(12) 2_655 .
C31 C30 Ru2 73.0(6) 2_655 .
C31 C30 Ru2 72.8(6) . .
C31 C30 H30 121.0 2_655 .
C31 C30 H30 121.0 . .
Ru2 C30 H30 124.8 . .
C30 C31 C30 122.0(12) 3_665 .
C30 C31 C31 91.2(7) 3_665 2_655
C30 C31 C31 90.8(7) . 3_665
C31 C31 C31 59.999(1) 2_655 3_665
C30 C31 Ru2 75.1(6) 3_665 .
C30 C31 Ru2 74.9(6) . .
C31 C31 Ru2 61.5(2) 2_655 .
C31 C31 Ru2 61.5(2) 3_665 .
C30 C31 H31 119.0 3_665 .
C30 C31 H31 119.0 . .
C31 C31 H31 149.8 2_655 .
C31 C31 H31 150.2 3_665 .
Ru2 C31 H31 122.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C20 2.131(8) .
Ru1 C24 2.135(8) .
Ru1 C21 2.140(7) .
Ru1 C23 2.146(9) .
Ru1 C22 2.160(8) .
Ru1 C12 2.166(6) .
Ru1 C11 2.169(6) .
Ru1 C13 2.189(7) .
Ru1 C14 2.189(7) .
Ru1 C10 2.204(7) .
Ru1 C15 2.259(6) .
Ru2 N1 2.055(5) .
Ru2 N1 2.055(5) 3_665
Ru2 N1 2.055(5) 2_655
Ru2 C31 2.127(8) .
Ru2 C31 2.127(8) 2_655
Ru2 C31 2.127(8) 3_665
Ru2 C30 2.150(8) 3_665
Ru2 C30 2.150(8) .
Ru2 C30 2.150(8) 2_655
C12 C11 1.389(9) .
C12 C13 1.436(10) .
C12 C16 1.470(9) .
C11 C10 1.397(10) .
C11 H11 0.9500 .
C13 C14 1.393(10) .
C13 H13 0.9500 .
C14 C15 1.402(12) .
C14 H14 0.9500 .
C10 C15 1.422(10) .
C10 H10 0.9500 .
C15 C17 1.472(10) .
P1 F1 1.440(10) .
P1 F5 1.518(7) .
P1 F3 1.527(6) .
P1 F2 1.562(7) .
P1 F4 1.571(6) .
P1 F6 1.582(10) .
N1 C16 1.121(8) .
C21 C20 1.334(15) .
C21 C22 1.352(15) .
C21 H21 0.9500 .
C20 C24 1.267(17) .
C20 H20 0.9500 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C22 C23 1.446(16) .
C22 H22 0.9500 .
C23 C24 1.388(18) .
C23 H23 0.9500 .
C24 H24 0.9500 .
P2 F8 1.504(9) .
P2 F8 1.504(9) 3_665
P2 F8 1.504(9) 2_655
P2 F7 1.560(10) .
P2 F7 1.560(10) 3_665
P2 F7 1.560(10) 2_655
C30 C31 1.177(13) 2_655
C30 C31 1.191(13) .
C30 H30 0.9500 .
C31 C30 1.177(13) 3_665
C31 H31 0.9500 .
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_site_symmetry_1
_geom_torsion_site_symmetry_4
C20 Ru1 C12 C11 162.3(5) . .
C24 Ru1 C12 C11 173.2(12) . .
C21 Ru1 C12 C11 126.6(5) . .
C23 Ru1 C12 C11 59.0(8) . .
C22 Ru1 C12 C11 87.2(5) . .
C13 Ru1 C12 C11 -133.3(6) . .
C14 Ru1 C12 C11 -102.9(4) . .
C10 Ru1 C12 C11 -29.8(4) . .
C15 Ru1 C12 C11 -66.6(4) . .
C20 Ru1 C12 C13 -64.4(6) . .
C24 Ru1 C12 C13 -53.6(14) . .
C21 Ru1 C12 C13 -100.1(5) . .
C23 Ru1 C12 C13 -167.7(6) . .
C22 Ru1 C12 C13 -139.5(5) . .
C11 Ru1 C12 C13 133.3(6) . .
C14 Ru1 C12 C13 30.4(4) . .
C10 Ru1 C12 C13 103.4(5) . .
C15 Ru1 C12 C13 66.7(4) . .
C20 Ru1 C12 C16 47.8(7) . .
C24 Ru1 C12 C16 58.6(15) . .
C21 Ru1 C12 C16 12.1(7) . .
C23 Ru1 C12 C16 -55.5(10) . .
C22 Ru1 C12 C16 -27.3(8) . .
C11 Ru1 C12 C16 -114.6(7) . .
C13 Ru1 C12 C16 112.2(8) . .
C14 Ru1 C12 C16 142.6(7) . .
C10 Ru1 C12 C16 -144.4(7) . .
C15 Ru1 C12 C16 178.9(6) . .
C13 C12 C11 C10 2.5(9) . .
C16 C12 C11 C10 178.1(6) . .
Ru1 C12 C11 C10 56.3(5) . .
C13 C12 C11 Ru1 -53.8(5) . .
C16 C12 C11 Ru1 121.8(5) . .
C20 Ru1 C11 C12 -50.4(13) . .
C24 Ru1 C11 C12 -174.9(9) . .
C21 Ru1 C11 C12 -72.5(5) . .
C23 Ru1 C11 C12 -150.6(5) . .
C22 Ru1 C11 C12 -109.2(5) . .
C13 Ru1 C11 C12 29.1(4) . .
C14 Ru1 C11 C12 66.1(4) . .
C10 Ru1 C11 C12 130.9(6) . .
C15 Ru1 C11 C12 102.4(4) . .
C20 Ru1 C11 C10 178.8(11) . .
C24 Ru1 C11 C10 54.3(11) . .
C21 Ru1 C11 C10 156.7(5) . .
C23 Ru1 C11 C10 78.5(6) . .
C22 Ru1 C11 C10 120.0(6) . .
C12 Ru1 C11 C10 -130.9(6) . .
C13 Ru1 C11 C10 -101.8(5) . .
C14 Ru1 C11 C10 -64.7(5) . .
C15 Ru1 C11 C10 -28.4(4) . .
C11 C12 C13 C14 -1.8(9) . .
C16 C12 C13 C14 -177.4(6) . .
Ru1 C12 C13 C14 -55.5(5) . .
C11 C12 C13 Ru1 53.7(5) . .
C16 C12 C13 Ru1 -122.0(5) . .
C20 Ru1 C13 C14 -97.2(6) . .
C24 Ru1 C13 C14 -67.7(7) . .
C21 Ru1 C13 C14 -135.5(5) . .
C23 Ru1 C13 C14 -80.2(19) . .
C22 Ru1 C13 C14 -163.9(6) . .
C12 Ru1 C13 C14 129.3(6) . .
C11 Ru1 C13 C14 101.0(5) . .
C10 Ru1 C13 C14 64.0(5) . .
C15 Ru1 C13 C14 27.5(4) . .
C20 Ru1 C13 C12 133.5(5) . .
C24 Ru1 C13 C12 163.0(6) . .
C21 Ru1 C13 C12 95.2(5) . .
C23 Ru1 C13 C12 150.5(17) . .
C22 Ru1 C13 C12 66.9(7) . .
C11 Ru1 C13 C12 -28.3(4) . .
C14 Ru1 C13 C12 -129.3(6) . .
C10 Ru1 C13 C12 -65.3(4) . .
C15 Ru1 C13 C12 -101.8(4) . .
C12 C13 C14 C15 -0.9(10) . .
Ru1 C13 C14 C15 -55.5(6) . .
C12 C13 C14 Ru1 54.7(5) . .
C20 Ru1 C14 C13 95.0(6) . .
C24 Ru1 C14 C13 131.5(6) . .
C21 Ru1 C14 C13 64.8(6) . .
C23 Ru1 C14 C13 161.7(6) . .
C22 Ru1 C14 C13 86(2) . .
C12 Ru1 C14 C13 -31.5(4) . .
C11 Ru1 C14 C13 -68.5(4) . .
C10 Ru1 C14 C13 -105.2(5) . .
C15 Ru1 C14 C13 -134.6(6) . .
C20 Ru1 C14 C15 -130.4(6) . .
C24 Ru1 C14 C15 -93.9(6) . .
C21 Ru1 C14 C15 -160.6(5) . .
C23 Ru1 C14 C15 -63.7(7) . .
C22 Ru1 C14 C15 -140(2) . .
C12 Ru1 C14 C15 103.1(4) . .
C11 Ru1 C14 C15 66.1(4) . .
C13 Ru1 C14 C15 134.6(6) . .
C10 Ru1 C14 C15 29.4(4) . .
C12 C11 C10 C15 -0.6(9) . .
Ru1 C11 C10 C15 54.9(6) . .
C12 C11 C10 Ru1 -55.5(5) . .
C20 Ru1 C10 C11 -178.9(10) . .
C24 Ru1 C10 C11 -157.9(6) . .
C21 Ru1 C10 C11 -56.4(10) . .
C23 Ru1 C10 C11 -119.5(6) . .
C22 Ru1 C10 C11 -78.1(6) . .
C12 Ru1 C10 C11 29.9(4) . .
C13 Ru1 C10 C11 67.9(4) . .
C14 Ru1 C10 C11 104.1(5) . .
C15 Ru1 C10 C11 133.2(6) . .
C20 Ru1 C10 C15 47.9(12) . .
C24 Ru1 C10 C15 68.9(7) . .
C21 Ru1 C10 C15 170.4(8) . .
C23 Ru1 C10 C15 107.2(6) . .
C22 Ru1 C10 C15 148.7(5) . .
C12 Ru1 C10 C15 -103.3(5) . .
C11 Ru1 C10 C15 -133.2(6) . .
C13 Ru1 C10 C15 -65.4(4) . .
C14 Ru1 C10 C15 -29.1(4) . .
C13 C14 C15 C10 2.6(10) . .
Ru1 C14 C15 C10 -51.6(5) . .
C13 C14 C15 C17 -178.1(7) . .
Ru1 C14 C15 C17 127.7(6) . .
C13 C14 C15 Ru1 54.3(6) . .
C11 C10 C15 C14 -1.9(9) . .
Ru1 C10 C15 C14 51.4(5) . .
C11 C10 C15 C17 178.8(6) . .
Ru1 C10 C15 C17 -127.9(6) . .
C11 C10 C15 Ru1 -53.3(6) . .
C20 Ru1 C15 C14 66.7(7) . .
C24 Ru1 C15 C14 99.4(6) . .
C21 Ru1 C15 C14 61.7(13) . .
C23 Ru1 C15 C14 139.5(5) . .
C22 Ru1 C15 C14 166.7(6) . .
C12 Ru1 C15 C14 -66.1(4) . .
C11 Ru1 C15 C14 -103.2(4) . .
C13 Ru1 C15 C14 -27.8(4) . .
C10 Ru1 C15 C14 -131.7(6) . .
C20 Ru1 C15 C10 -161.6(6) . .
C24 Ru1 C15 C10 -128.9(6) . .
C21 Ru1 C15 C10 -166.6(12) . .
C23 Ru1 C15 C10 -88.7(6) . .
C22 Ru1 C15 C10 -61.5(7) . .
C12 Ru1 C15 C10 65.6(4) . .
C11 Ru1 C15 C10 28.5(4) . .
C13 Ru1 C15 C10 104.0(5) . .
C14 Ru1 C15 C10 131.7(6) . .
C20 Ru1 C15 C17 -46.9(10) . .
C24 Ru1 C15 C17 -14.2(10) . .
C21 Ru1 C15 C17 -51.9(16) . .
C23 Ru1 C15 C17 25.9(10) . .
C22 Ru1 C15 C17 53.1(11) . .
C12 Ru1 C15 C17 -179.7(8) . .
C11 Ru1 C15 C17 143.2(9) . .
C13 Ru1 C15 C17 -141.4(9) . .
C14 Ru1 C15 C17 -113.6(9) . .
C10 Ru1 C15 C17 114.7(10) . .
C24 Ru1 C21 C20 -35.6(8) . .
C23 Ru1 C21 C20 -79.2(8) . .
C22 Ru1 C21 C20 -120.3(10) . .
C12 Ru1 C21 C20 130.9(8) . .
C11 Ru1 C21 C20 168.9(7) . .
C13 Ru1 C21 C20 89.7(8) . .
C14 Ru1 C21 C20 53.7(9) . .
C10 Ru1 C21 C20 -151.4(9) . .
C15 Ru1 C21 C20 6.7(17) . .
C20 Ru1 C21 C22 120.3(10) . .
C24 Ru1 C21 C22 84.7(8) . .
C23 Ru1 C21 C22 41.2(7) . .
C12 Ru1 C21 C22 -108.7(6) . .
C11 Ru1 C21 C22 -70.7(7) . .
C13 Ru1 C21 C22 -150.0(6) . .
C14 Ru1 C21 C22 174.0(6) . .
C10 Ru1 C21 C22 -31.1(12) . .
C15 Ru1 C21 C22 127.0(13) . .
C22 C21 C20 C24 1.9(11) . .
Ru1 C21 C20 C24 63.8(7) . .
C22 C21 C20 Ru1 -61.9(6) . .
C21 Ru1 C20 C24 -117.7(11) . .
C23 Ru1 C20 C24 -37.3(8) . .
C22 Ru1 C20 C24 -82.0(9) . .
C12 Ru1 C20 C24 174.8(7) . .
C11 Ru1 C20 C24 -147.8(12) . .
C13 Ru1 C20 C24 138.8(7) . .
C14 Ru1 C20 C24 99.8(8) . .
C10 Ru1 C20 C24 30.0(15) . .
C15 Ru1 C20 C24 64.6(9) . .
C24 Ru1 C20 C21 117.7(11) . .
C23 Ru1 C20 C21 80.4(8) . .
C22 Ru1 C20 C21 35.6(7) . .
C12 Ru1 C20 C21 -67.6(8) . .
C11 Ru1 C20 C21 -30.1(17) . .
C13 Ru1 C20 C21 -103.5(7) . .
C14 Ru1 C20 C21 -142.5(7) . .
C10 Ru1 C20 C21 147.7(9) . .
C15 Ru1 C20 C21 -177.7(6) . .
C20 C21 C22 C23 -1.3(9) . .
Ru1 C21 C22 C23 -62.6(5) . .
C20 C21 C22 Ru1 61.3(6) . .
C20 Ru1 C22 C21 -35.4(7) . .
C24 Ru1 C22 C21 -74.5(7) . .
C23 Ru1 C22 C21 -113.4(9) . .
C12 Ru1 C22 C21 87.5(6) . .
C11 Ru1 C22 C21 127.6(6) . .
C13 Ru1 C22 C21 47.6(8) . .
C14 Ru1 C22 C21 -25(3) . .
C10 Ru1 C22 C21 166.5(5) . .
C15 Ru1 C22 C21 -154.0(6) . .
C20 Ru1 C22 C23 78.0(7) . .
C24 Ru1 C22 C23 39.0(7) . .
C21 Ru1 C22 C23 113.4(9) . .
C12 Ru1 C22 C23 -159.0(6) . .
C11 Ru1 C22 C23 -119.0(7) . .
C13 Ru1 C22 C23 161.0(7) . .
C14 Ru1 C22 C23 88(3) . .
C10 Ru1 C22 C23 -80.0(7) . .
C15 Ru1 C22 C23 -40.5(10) . .
C21 C22 C23 C24 0.2(9) . .
Ru1 C22 C23 C24 -63.0(6) . .
C21 C22 C23 Ru1 63.3(6) . .
C20 Ru1 C23 C24 34.1(7) . .
C21 Ru1 C23 C24 75.6(8) . .
C22 Ru1 C23 C24 114.0(10) . .
C12 Ru1 C23 C24 155.7(8) . .
C11 Ru1 C23 C24 -165.8(7) . .
C13 Ru1 C23 C24 16(2) . .
C14 Ru1 C23 C24 -50.4(9) . .
C10 Ru1 C23 C24 -126.7(7) . .
C15 Ru1 C23 C24 -86.9(8) . .
C20 Ru1 C23 C22 -80.0(7) . .
C24 Ru1 C23 C22 -114.0(10) . .
C21 Ru1 C23 C22 -38.4(6) . .
C12 Ru1 C23 C22 41.7(10) . .
C11 Ru1 C23 C22 80.2(7) . .
C13 Ru1 C23 C22 -98(2) . .
C14 Ru1 C23 C22 -164.4(6) . .
C10 Ru1 C23 C22 119.3(6) . .
C15 Ru1 C23 C22 159.1(6) . .
C21 C20 C24 C23 -1.7(12) . .
Ru1 C20 C24 C23 61.6(7) . .
C21 C20 C24 Ru1 -63.4(7) . .
C22 C23 C24 C20 0.9(11) . .
Ru1 C23 C24 C20 -62.3(7) . .
C22 C23 C24 Ru1 63.2(6) . .
C21 Ru1 C24 C20 37.6(7) . .
C23 Ru1 C24 C20 119.8(11) . .
C22 Ru1 C24 C20 79.4(8) . .
C12 Ru1 C24 C20 -14.7(18) . .
C11 Ru1 C24 C20 153.9(9) . .
C13 Ru1 C24 C20 -56.0(9) . .
C14 Ru1 C24 C20 -92.5(8) . .
C10 Ru1 C24 C20 -167.7(6) . .
C15 Ru1 C24 C20 -131.4(7) . .
C20 Ru1 C24 C23 -119.8(11) . .
C21 Ru1 C24 C23 -82.3(7) . .
C22 Ru1 C24 C23 -40.4(7) . .
C12 Ru1 C24 C23 -134.6(12) . .
C11 Ru1 C24 C23 34.1(14) . .
C13 Ru1 C24 C23 -175.8(6) . .
C14 Ru1 C24 C23 147.7(7) . .
C10 Ru1 C24 C23 72.4(8) . .
C15 Ru1 C24 C23 108.8(7) . .
N1 Ru2 C30 C31 -164.9(7) . 2_655
N1 Ru2 C30 C31 55.7(16) 3_665 2_655
N1 Ru2 C30 C31 -72.3(8) 2_655 2_655
C31 Ru2 C30 C31 127.5(12) . 2_655
C31 Ru2 C30 C31 63.7(6) 3_665 2_655
C30 Ru2 C30 C31 98.7(7) 3_665 2_655
C30 Ru2 C30 C31 29.1(8) 2_655 2_655
N1 Ru2 C30 C31 67.6(8) . .
N1 Ru2 C30 C31 -71.8(16) 3_665 .
N1 Ru2 C30 C31 160.3(8) 2_655 .
C31 Ru2 C30 C31 -127.5(12) 2_655 .
C31 Ru2 C30 C31 -63.8(6) 3_665 .
C30 Ru2 C30 C31 -28.8(7) 3_665 .
C30 Ru2 C30 C31 -98.3(6) 2_655 .
C31 C30 C31 C30 2(2) 2_655 3_665
Ru2 C30 C31 C30 61.1(11) . 3_665
Ru2 C30 C31 C31 59.2(10) . 2_655
C31 C30 C31 C31 0.9(10) 2_655 3_665
Ru2 C30 C31 C31 60.14(19) . 3_665
C31 C30 C31 Ru2 -59.2(10) 2_655 .
N1 Ru2 C31 C30 112.4(8) . 3_665
N1 Ru2 C31 C30 21.6(10) 3_665 3_665
N1 Ru2 C31 C30 -156.9(7) 2_655 3_665
C31 Ru2 C31 C30 -99.8(6) 2_655 3_665
C31 Ru2 C31 C30 -30.4(7) 3_665 3_665
C30 Ru2 C31 C30 -129.8(12) . 3_665
C30 Ru2 C31 C30 -64.8(6) 2_655 3_665
N1 Ru2 C31 C30 -117.8(8) . .
N1 Ru2 C31 C30 151.4(7) 3_665 .
N1 Ru2 C31 C30 -27.1(10) 2_655 .
C31 Ru2 C31 C30 30.1(8) 2_655 .
C31 Ru2 C31 C30 99.4(7) 3_665 .
C30 Ru2 C31 C30 129.8(12) 3_665 .
C30 Ru2 C31 C30 65.0(6) 2_655 .
N1 Ru2 C31 C31 -147.8(6) . 2_655
N1 Ru2 C31 C31 121.3(8) 3_665 2_655
N1 Ru2 C31 C31 -57.2(6) 2_655 2_655
C31 Ru2 C31 C31 69.34(17) 3_665 2_655
C30 Ru2 C31 C31 99.8(6) 3_665 2_655
C30 Ru2 C31 C31 -30.1(8) . 2_655
C30 Ru2 C31 C31 34.9(4) 2_655 2_655
N1 Ru2 C31 C31 142.8(6) . 3_665
N1 Ru2 C31 C31 52.0(7) 3_665 3_665
N1 Ru2 C31 C31 -126.5(7) 2_655 3_665
C31 Ru2 C31 C31 -69.34(17) 2_655 3_665
C30 Ru2 C31 C31 30.4(7) 3_665 3_665
C30 Ru2 C31 C31 -99.4(7) . 3_665
C30 Ru2 C31 C31 -34.4(4) 2_655 3_665
