#------------------------------------------------------------------------------
#$Date: 2016-03-21 09:48:01 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178628 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/39/4073996.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_4073996
loop_
_publ_author_name
'Viciano, Mónica'
'Sanaú, Mercedes'
'Peris, Eduardo'
_publ_section_title
;
 Ruthenium Janus-Head Complexes with a Triazolediylidene Ligand.
 Structural Features and Catalytic Applications
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              6050
_journal_paper_doi               10.1021/om7007919
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C50 H74 B3 Cl5 F12 N6 Ru4'
_chemical_formula_weight         1601.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           8
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 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                 111.0560(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.6064(11)
_cell_length_b                   15.2933(8)
_cell_length_c                   11.5848(6)
_cell_measurement_temperature    563(2)
_cell_volume                     3407.1(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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, 1990)'
_diffrn_ambient_temperature      563(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            12595
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.135
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.191
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.226
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.10(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         6311
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0935P)²+6.1102P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1535
_reflns_number_gt                4980
_reflns_number_total             6311
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7007919-file003.cif
_cod_data_source_block           str880m
_cod_original_sg_symbol_H-M      Cm
_cod_database_code               4073996
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, 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
Ru1 Ru 0.37032(3) 0.20486(4) 0.25317(4) 0.0258(2) Uani 1 1 d .
Ru2 Ru 0.37338(3) 0.20335(4) -0.07033(4) 0.0259(2) Uani 1 1 d .
Cl1 Cl 0.44672(10) 0.16950(15) 0.1418(2) 0.0329(4) Uani 1 1 d .
Cl2 Cl 0.29363(11) 0.23310(16) 0.0392(2) 0.0351(5) Uani 1 1 d .
N1 N 0.3780(5) 0.0000 0.2602(12) 0.025(2) Uani 1 2 d S
C1 C 0.3380(4) 0.0750(5) 0.2338(8) 0.0258(15) Uani 1 1 d .
N2 N 0.2737(3) 0.0458(4) 0.1871(7) 0.0284(15) Uani 1 1 d .
C2 C 0.3400(4) 0.0760(5) -0.0930(7) 0.0249(15) Uani 1 1 d .
N3 N 0.3806(6) 0.0000 -0.0619(13) 0.023(2) Uani 1 2 d S
C3 C 0.4528(6) 0.0000 0.3299(13) 0.036(3) Uani 1 2 d S
H3B H 0.4701 -0.0588 0.3371 0.054 Uiso 0.50 1 calc PR
H3C H 0.4616 0.0236 0.4109 0.054 Uiso 0.50 1 calc PR
H3D H 0.4757 0.0352 0.2876 0.054 Uiso 0.50 1 calc PR
N4 N 0.2754(3) 0.0453(4) -0.1371(7) 0.0265(14) Uani 1 1 d .
C4 C 0.2085(5) 0.0924(8) 0.1540(11) 0.051(3) Uani 1 1 d .
H4B H 0.1706 0.0520 0.1218 0.076 Uiso 1 1 calc R
H4C H 0.2059 0.1355 0.0922 0.076 Uiso 1 1 calc R
H4D H 0.2056 0.1207 0.2260 0.076 Uiso 1 1 calc R
C6 C 0.4561(5) 0.0000 -0.0306(14) 0.035(3) Uani 1 2 d S
H6A H 0.4734 -0.0586 -0.0128 0.052 Uiso 0.50 1 calc PR
H6B H 0.4776 0.0362 0.0407 0.052 Uiso 0.50 1 calc PR
H6C H 0.4667 0.0224 -0.0991 0.052 Uiso 0.50 1 calc PR
C7 C 0.2108(4) 0.0942(6) -0.1928(10) 0.040(2) Uani 1 1 d .
H7A H 0.1722 0.0545 -0.2160 0.060 Uiso 1 1 calc R
H7B H 0.2116 0.1244 -0.2649 0.060 Uiso 1 1 calc R
H7C H 0.2062 0.1358 -0.1342 0.060 Uiso 1 1 calc R
C11 C 0.4074(6) 0.3408(6) 0.3185(10) 0.047(3) Uani 1 1 d .
H11A H 0.4186 0.3811 0.2627 0.056 Uiso 1 1 calc R
C12 C 0.4581(5) 0.2822(6) 0.3904(9) 0.040(2) Uani 1 1 d .
C13 C 0.4374(5) 0.2128(6) 0.4494(9) 0.035(2) Uani 1 1 d .
H13A H 0.4702 0.1652 0.4857 0.042 Uiso 1 1 calc R
C14 C 0.3681(6) 0.2033(6) 0.4405(11) 0.036(2) Uani 1 1 d .
H14A H 0.3537 0.1502 0.4719 0.043 Uiso 1 1 calc R
C15 C 0.3169(6) 0.2642(8) 0.3698(11) 0.051(3) Uani 1 1 d .
C16 C 0.3384(7) 0.3303(8) 0.3083(11) 0.053(3) Uani 1 1 d .
H16A H 0.3027 0.3645 0.2455 0.064 Uiso 1 1 calc R
C17 C 0.5330(6) 0.2962(9) 0.4008(11) 0.062(3) Uani 1 1 d .
H17A H 0.5317 0.3141 0.3188 0.075 Uiso 1 1 calc R
C18 C 0.5777(6) 0.2107(10) 0.4351(17) 0.083(5) Uani 1 1 d .
H18A H 0.5774 0.1884 0.5124 0.124 Uiso 1 1 calc R
H18B H 0.6246 0.2235 0.4424 0.124 Uiso 1 1 calc R
H18C H 0.5584 0.1678 0.3715 0.124 Uiso 1 1 calc R
C19 C 0.5608(8) 0.3719(11) 0.4852(16) 0.107(6) Uani 1 1 d .
H19A H 0.5433 0.4253 0.4417 0.160 Uiso 1 1 calc R
H19B H 0.6107 0.3719 0.5131 0.160 Uiso 1 1 calc R
H19C H 0.5465 0.3673 0.5551 0.160 Uiso 1 1 calc R
C20 C 0.2432(6) 0.2559(12) 0.3729(13) 0.076(4) Uani 1 1 d .
H20A H 0.2413 0.2848 0.4452 0.114 Uiso 1 1 calc R
H20B H 0.2319 0.1952 0.3751 0.114 Uiso 1 1 calc R
H20C H 0.2105 0.2826 0.3002 0.114 Uiso 1 1 calc R
C21 C 0.4060(7) 0.1934(7) -0.2285(10) 0.042(3) Uani 1 1 d .
H21A H 0.4145 0.1354 -0.2563 0.050 Uiso 1 1 calc R
C22 C 0.4605(5) 0.2363(6) -0.1338(9) 0.037(2) Uani 1 1 d .
C23 C 0.4426(6) 0.3147(7) -0.0845(11) 0.046(2) Uani 1 1 d .
H23A H 0.4764 0.3378 -0.0074 0.055 Uiso 1 1 calc R
C24 C 0.3753(6) 0.3453(7) -0.1211(12) 0.049(3) Uani 1 1 d .
H24A H 0.3635 0.3902 -0.0714 0.059 Uiso 1 1 calc R
C25 C 0.3211(6) 0.3008(7) -0.2144(12) 0.052(3) Uani 1 1 d .
C26 C 0.3375(7) 0.2253(8) -0.2673(10) 0.047(3) Uani 1 1 d .
H26A H 0.2997 0.1891 -0.3218 0.056 Uiso 1 1 calc R
C27 C 0.5336(5) 0.2079(7) -0.1019(12) 0.051(3) Uani 1 1 d .
H27A H 0.5329 0.1451 -0.1191 0.062 Uiso 1 1 calc R
C28 C 0.5824(7) 0.2220(13) 0.0379(15) 0.095(6) Uani 1 1 d .
H28A H 0.5893 0.2835 0.0546 0.142 Uiso 1 1 calc R
H28B H 0.6264 0.1943 0.0526 0.142 Uiso 1 1 calc R
H28C H 0.5609 0.1968 0.0912 0.142 Uiso 1 1 calc R
C29 C 0.5648(8) 0.2536(10) -0.1867(15) 0.081(4) Uani 1 1 d .
H29A H 0.5397 0.2368 -0.2708 0.122 Uiso 1 1 calc R
H29B H 0.6127 0.2371 -0.1639 0.122 Uiso 1 1 calc R
H29C H 0.5616 0.3158 -0.1787 0.122 Uiso 1 1 calc R
C30 C 0.2480(3) 0.3364(5) -0.2501(9) 0.070(4) Uani 1 1 d .
H30A H 0.2348 0.3373 -0.1787 0.105 Uiso 1 1 calc R
H30B H 0.2165 0.2998 -0.3126 0.105 Uiso 1 1 calc R
H30C H 0.2464 0.3947 -0.2816 0.105 Uiso 1 1 calc R
B1 B 0.7690(2) 0.5000(5) 0.5379(5) 0.053(4) Uani 1 2 d SR
F1 F 0.7903(2) 0.5000(5) 0.4399(5) 0.144(7) Uani 1 2 d SR
F2 F 0.7395(2) 0.5737(5) 0.5386(5) 0.115(4) Uani 1 1 d R
F3 F 0.8325(2) 0.5000(5) 0.6520(5) 0.128(5) Uani 1 2 d SR
B2 B 0.5263(2) 0.5000(4) 0.1519(5) 0.046(4) Uani 1 2 d SR
F4 F 0.5112(3) 0.5000(4) 0.0261(6) 0.216(12) Uani 1 2 d SR
F5 F 0.5570(2) 0.5733(4) 0.1760(6) 0.152(6) Uani 1 1 d R
F6 F 0.4690(2) 0.5000(5) 0.1671(5) 0.229(16) Uani 1 2 d SR
B3 B 0.5493(2) 1.0000(5) 0.6856(5) 0.066(5) Uani 1 2 d SR
F7 F 0.5648(2) 1.0000(5) 0.8065(5) 0.157(8) Uani 1 2 d SR
F8 F 0.6015(2) 1.0000(4) 0.7160(5) 0.45(4) Uani 1 2 d SR
F9 F 0.5385(2) 0.9290(5) 0.6410(5) 0.209(9) Uani 1 1 d R
Cl3 Cl 0.5751(3) 0.5000(6) 0.8685(6) 0.295(11) Uani 1 2 d SR
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'
F F 0.0171 0.0103 '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
C1 Ru1 C14 88.7(3) . .
C1 Ru1 C16 138.4(4) . .
C14 Ru1 C16 66.8(4) . .
C1 Ru1 C13 102.8(3) . .
C14 Ru1 C13 37.2(4) . .
C16 Ru1 C13 78.1(4) . .
C1 Ru1 C15 104.3(4) . .
C14 Ru1 C15 37.7(4) . .
C16 Ru1 C15 36.9(5) . .
C13 Ru1 C15 67.2(4) . .
C1 Ru1 C11 167.1(4) . .
C14 Ru1 C11 78.5(4) . .
C16 Ru1 C11 36.5(5) . .
C13 Ru1 C11 65.8(4) . .
C15 Ru1 C11 66.4(4) . .
C1 Ru1 C12 135.9(3) . .
C14 Ru1 C12 66.7(4) . .
C16 Ru1 C12 65.6(4) . .
C13 Ru1 C12 36.8(4) . .
C15 Ru1 C12 78.7(4) . .
C11 Ru1 C12 36.2(4) . .
C1 Ru1 Cl1 88.5(2) . .
C14 Ru1 Cl1 140.7(3) . .
C16 Ru1 Cl1 131.9(4) . .
C13 Ru1 Cl1 106.0(3) . .
C15 Ru1 Cl1 166.5(3) . .
C11 Ru1 Cl1 100.3(3) . .
C12 Ru1 Cl1 89.0(3) . .
C1 Ru1 Cl2 89.7(2) . .
C14 Ru1 Cl2 140.3(3) . .
C16 Ru1 Cl2 89.3(3) . .
C13 Ru1 Cl2 166.6(2) . .
C15 Ru1 Cl2 105.2(3) . .
C11 Ru1 Cl2 101.2(3) . .
C12 Ru1 Cl2 132.8(3) . .
Cl1 Ru1 Cl2 78.91(7) . .
C2 Ru2 C26 92.3(4) . .
C2 Ru2 C21 90.9(4) . .
C26 Ru2 C21 37.9(5) . .
C2 Ru2 C25 119.6(4) . .
C26 Ru2 C25 37.5(5) . .
C21 Ru2 C25 68.0(5) . .
C2 Ru2 C22 116.5(3) . .
C26 Ru2 C22 68.1(4) . .
C21 Ru2 C22 37.6(4) . .
C25 Ru2 C22 80.2(4) . .
C2 Ru2 C24 156.6(4) . .
C26 Ru2 C24 66.8(5) . .
C21 Ru2 C24 78.9(4) . .
C25 Ru2 C24 37.1(5) . .
C22 Ru2 C24 66.7(4) . .
C2 Ru2 C23 153.6(4) . .
C26 Ru2 C23 78.0(4) . .
C21 Ru2 C23 66.3(4) . .
C25 Ru2 C23 65.6(4) . .
C22 Ru2 C23 37.2(4) . .
C24 Ru2 C23 35.5(4) . .
C2 Ru2 Cl1 89.2(2) . .
C26 Ru2 Cl1 162.5(4) . .
C21 Ru2 Cl1 124.7(3) . .
C25 Ru2 Cl1 149.8(3) . .
C22 Ru2 Cl1 95.7(3) . .
C24 Ru2 Cl1 113.9(3) . .
C23 Ru2 Cl1 93.1(3) . .
C2 Ru2 Cl2 89.2(2) . .
C26 Ru2 Cl2 118.7(4) . .
C21 Ru2 Cl2 156.6(3) . .
C25 Ru2 Cl2 91.7(3) . .
C22 Ru2 Cl2 153.8(3) . .
C24 Ru2 Cl2 91.9(3) . .
C23 Ru2 Cl2 117.0(3) . .
Cl1 Ru2 Cl2 78.78(7) . .
Ru1 Cl1 Ru2 101.72(8) . .
Ru1 Cl2 Ru2 100.49(8) . .
C1 N1 C1 112.3(10) 2 .
C1 N1 C3 123.3(5) 2 .
C1 N1 C3 123.3(5) . .
N2 C1 N1 104.0(7) . .
N2 C1 Ru1 127.2(6) . .
N1 C1 Ru1 128.8(6) . .
C1 N2 N2 109.8(4) . 2
C1 N2 C4 130.1(8) . .
N2 N2 C4 119.5(5) 2 .
N4 C2 N3 103.2(7) . .
N4 C2 Ru2 128.9(6) . .
N3 C2 Ru2 127.8(6) . .
C2 N3 C2 112.1(10) 2 .
C2 N3 C6 123.1(5) 2 .
C2 N3 C6 123.1(5) . .
C2 N4 N4 110.7(4) . 2
C2 N4 C7 128.2(7) . .
N4 N4 C7 120.8(4) 2 .
C16 C11 C12 119.9(10) . .
C16 C11 Ru1 69.7(6) . .
C12 C11 Ru1 72.5(5) . .
C11 C12 C13 118.6(10) . .
C11 C12 C17 118.5(9) . .
C13 C12 C17 123.0(10) . .
C11 C12 Ru1 71.3(6) . .
C13 C12 Ru1 69.0(5) . .
C17 C12 Ru1 131.4(8) . .
C14 C13 C12 121.3(9) . .
C14 C13 Ru1 70.9(6) . .
C12 C13 Ru1 74.2(6) . .
C13 C14 C15 120.0(10) . .
C13 C14 Ru1 71.8(6) . .
C15 C14 Ru1 72.4(7) . .
C16 C15 C14 117.5(10) . .
C16 C15 C20 124.6(12) . .
C14 C15 C20 117.8(12) . .
C16 C15 Ru1 70.6(7) . .
C14 C15 Ru1 69.9(6) . .
C20 C15 Ru1 133.6(9) . .
C11 C16 C15 122.7(11) . .
C11 C16 Ru1 73.8(6) . .
C15 C16 Ru1 72.5(6) . .
C19 C17 C12 107.6(12) . .
C19 C17 C18 115.5(12) . .
C12 C17 C18 112.9(10) . .
C26 C21 C22 120.8(10) . .
C26 C21 Ru2 70.5(7) . .
C22 C21 Ru2 73.4(6) . .
C21 C22 C23 116.8(10) . .
C21 C22 C27 120.5(10) . .
C23 C22 C27 122.1(9) . .
C21 C22 Ru2 69.0(6) . .
C23 C22 Ru2 72.8(6) . .
C27 C22 Ru2 136.0(7) . .
C24 C23 C22 122.5(10) . .
C24 C23 Ru2 71.8(6) . .
C22 C23 Ru2 70.0(5) . .
C23 C24 C25 120.1(11) . .
C23 C24 Ru2 72.7(6) . .
C25 C24 Ru2 69.7(6) . .
C26 C25 C24 118.7(11) . .
C26 C25 C30 123.3(10) . .
C24 C25 C30 118.0(10) . .
C26 C25 Ru2 69.3(6) . .
C24 C25 Ru2 73.2(6) . .
C30 C25 Ru2 128.1(9) . .
C25 C26 C21 121.2(10) . .
C25 C26 Ru2 73.2(7) . .
C21 C26 Ru2 71.6(6) . .
C22 C27 C29 109.4(10) . .
C22 C27 C28 115.4(10) . .
C29 C27 C28 109.7(10) . .
F2 B1 F2 123.0(3) . 2_565
F2 B1 F1 107.6 . .
F2 B1 F1 107.6(2) 2_565 .
F2 B1 F3 105.1 . .
F2 B1 F3 105.1(2) 2_565 .
F1 B1 F3 107.4 . .
F6 B2 F5 112.89(5) . .
F6 B2 F5 112.9(2) . 2_565
F5 B2 F5 124.3(3) . 2_565
F6 B2 F4 106.4 . .
F5 B2 F4 97.95(9) . .
F5 B2 F4 97.95(10) 2_565 .
F8 B3 F9 99.3 . .
F8 B3 F9 99.29(11) . 2_575
F9 B3 F9 132.0(3) . 2_575
F8 B3 F7 78.9 . .
F9 B3 F7 113.4 . .
F9 B3 F7 113.4(3) 2_575 .
B3 F7 F8 41.2 . .
B3 F8 F7 60.0 . .
B3 F8 F9 44.4 . .
F7 F8 F9 82.6 . .
B3 F8 F9 44.4(3) . 2_575
F7 F8 F9 82.6 . 2_575
F9 F8 F9 80.8(4) . 2_575
B3 F9 F8 36.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C1 2.080(8) .
Ru1 C14 2.186(11) .
Ru1 C16 2.196(11) .
Ru1 C13 2.198(10) .
Ru1 C15 2.220(11) .
Ru1 C11 2.249(9) .
Ru1 C12 2.265(9) .
Ru1 Cl1 2.428(2) .
Ru1 Cl2 2.452(2) .
Ru2 C2 2.051(8) .
Ru2 C26 2.157(11) .
Ru2 C21 2.172(11) .
Ru2 C25 2.208(11) .
Ru2 C22 2.229(9) .
Ru2 C24 2.253(10) .
Ru2 C23 2.265(9) .
Ru2 Cl1 2.433(2) .
Ru2 Cl2 2.453(2) .
N1 C1 1.382(10) 2
N1 C1 1.382(10) .
N1 C3 1.459(14) .
C1 N2 1.317(10) .
N2 N2 1.401(13) 2
N2 C4 1.446(11) .
C2 N4 1.328(10) .
C2 N3 1.402(10) .
N3 C2 1.402(10) 2
N3 C6 1.465(15) .
N4 N4 1.387(13) 2
N4 C7 1.459(10) .
C11 C16 1.391(17) .
C11 C12 1.402(15) .
C12 C13 1.409(14) .
C12 C17 1.520(15) .
C13 C14 1.400(15) .
C14 C15 1.424(16) .
C15 C16 1.398(19) .
C15 C20 1.537(15) .
C17 C19 1.490(18) .
C17 C18 1.565(19) .
C21 C26 1.406(17) .
C21 C22 1.419(15) .
C22 C23 1.432(15) .
C22 C27 1.481(14) .
C23 C24 1.379(16) .
C24 C25 1.418(17) .
C25 C26 1.405(17) .
C25 C30 1.512(13) .
C27 C29 1.523(16) .
C27 C28 1.58(2) .
B1 F2 1.2818 .
B1 F2 1.282(14) 2_565
B1 F1 1.3553(10) .
B1 F3 1.4879 .
B2 F6 1.2549 .
B2 F5 1.2676(14) .
B2 F5 1.268(13) 2_565
B2 F4 1.3768(19) .
B3 F8 1.0035 .
B3 F9 1.1880 .
B3 F9 1.188(12) 2_575
B3 F7 1.3195 .
F7 F8 1.4956 .
F8 F9 1.6743 .
F8 F9 1.674(9) 2_575
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
C1 Ru1 Cl1 Ru2 92.4(2) . .
C14 Ru1 Cl1 Ru2 178.5(4) . .
C16 Ru1 Cl1 Ru2 -76.5(4) . .
C13 Ru1 Cl1 Ru2 -164.7(3) . .
C15 Ru1 Cl1 Ru2 -106.9(14) . .
C11 Ru1 Cl1 Ru2 -97.1(3) . .
C12 Ru1 Cl1 Ru2 -131.7(3) . .
Cl2 Ru1 Cl1 Ru2 2.45(9) . .
C2 Ru2 Cl1 Ru1 -91.8(2) . .
C26 Ru2 Cl1 Ru1 173.1(11) . .
C21 Ru2 Cl1 Ru1 177.6(3) . .
C25 Ru2 Cl1 Ru1 71.3(7) . .
C22 Ru2 Cl1 Ru1 151.7(3) . .
C24 Ru2 Cl1 Ru1 84.7(4) . .
C23 Ru2 Cl1 Ru1 114.5(3) . .
Cl2 Ru2 Cl1 Ru1 -2.45(9) . .
C1 Ru1 Cl2 Ru2 -90.9(2) . .
C14 Ru1 Cl2 Ru2 -178.5(4) . .
C16 Ru1 Cl2 Ru2 130.7(4) . .
C13 Ru1 Cl2 Ru2 110.3(13) . .
C15 Ru1 Cl2 Ru2 164.4(3) . .
C11 Ru1 Cl2 Ru2 96.0(3) . .
C12 Ru1 Cl2 Ru2 75.7(4) . .
Cl1 Ru1 Cl2 Ru2 -2.42(9) . .
C2 Ru2 Cl2 Ru1 91.7(2) . .
C26 Ru2 Cl2 Ru1 -176.1(4) . .
C21 Ru2 Cl2 Ru1 -177.8(7) . .
C25 Ru2 Cl2 Ru1 -148.7(3) . .
C22 Ru2 Cl2 Ru1 -77.6(6) . .
C24 Ru2 Cl2 Ru1 -111.6(3) . .
C23 Ru2 Cl2 Ru1 -85.3(3) . .
Cl1 Ru2 Cl2 Ru1 2.41(9) . .
C1 N1 C1 N2 -2.2(15) 2 .
C3 N1 C1 N2 -171.1(12) . .
C1 N1 C1 Ru1 -179.2(4) 2 .
C3 N1 C1 Ru1 12.0(19) . .
C14 Ru1 C1 N2 93.0(8) . .
C16 Ru1 C1 N2 41.3(10) . .
C13 Ru1 C1 N2 127.7(8) . .
C15 Ru1 C1 N2 58.3(8) . .
C11 Ru1 C1 N2 100.6(17) . .
C12 Ru1 C1 N2 146.8(7) . .
Cl1 Ru1 C1 N2 -126.2(7) . .
Cl2 Ru1 C1 N2 -47.3(7) . .
C14 Ru1 C1 N1 -90.7(10) . .
C16 Ru1 C1 N1 -142.4(10) . .
C13 Ru1 C1 N1 -56.0(11) . .
C15 Ru1 C1 N1 -125.4(10) . .
C11 Ru1 C1 N1 -83.0(19) . .
C12 Ru1 C1 N1 -36.9(12) . .
Cl1 Ru1 C1 N1 50.1(10) . .
Cl2 Ru1 C1 N1 129.0(10) . .
N1 C1 N2 N2 1.3(9) . 2
Ru1 C1 N2 N2 178.4(4) . 2
N1 C1 N2 C4 172.7(11) . .
Ru1 C1 N2 C4 -10.2(14) . .
C26 Ru2 C2 N4 -67.9(8) . .
C21 Ru2 C2 N4 -105.8(8) . .
C25 Ru2 C2 N4 -40.7(9) . .
C22 Ru2 C2 N4 -134.5(7) . .
C24 Ru2 C2 N4 -42.3(14) . .
C23 Ru2 C2 N4 -135.1(9) . .
Cl1 Ru2 C2 N4 129.6(7) . .
Cl2 Ru2 C2 N4 50.8(7) . .
C26 Ru2 C2 N3 114.1(10) . .
C21 Ru2 C2 N3 76.2(10) . .
C25 Ru2 C2 N3 141.3(10) . .
C22 Ru2 C2 N3 47.5(10) . .
C24 Ru2 C2 N3 139.7(12) . .
C23 Ru2 C2 N3 46.9(14) . .
Cl1 Ru2 C2 N3 -48.4(10) . .
Cl2 Ru2 C2 N3 -127.2(10) . .
N4 C2 N3 C2 2.8(14) . 2
Ru2 C2 N3 C2 -178.8(4) . 2
N4 C2 N3 C6 168.3(12) . .
Ru2 C2 N3 C6 -13.3(18) . .
N3 C2 N4 N4 -1.7(8) . 2
Ru2 C2 N4 N4 180.0(5) . 2
N3 C2 N4 C7 -175.0(10) . .
Ru2 C2 N4 C7 6.7(13) . .
C1 Ru1 C11 C16 -74.1(18) . .
C14 Ru1 C11 C16 -66.3(8) . .
C13 Ru1 C11 C16 -103.2(8) . .
C15 Ru1 C11 C16 -28.7(7) . .
C12 Ru1 C11 C16 -132.3(11) . .
Cl1 Ru1 C11 C16 153.8(7) . .
Cl2 Ru1 C11 C16 73.2(7) . .
C1 Ru1 C11 C12 58.3(19) . .
C14 Ru1 C11 C12 66.1(7) . .
C16 Ru1 C11 C12 132.3(11) . .
C13 Ru1 C11 C12 29.1(6) . .
C15 Ru1 C11 C12 103.7(7) . .
Cl1 Ru1 C11 C12 -73.9(6) . .
Cl2 Ru1 C11 C12 -154.5(6) . .
C16 C11 C12 C13 1.0(15) . .
Ru1 C11 C12 C13 -52.1(8) . .
C16 C11 C12 C17 -179.2(10) . .
Ru1 C11 C12 C17 127.6(10) . .
C16 C11 C12 Ru1 53.1(9) . .
C1 Ru1 C12 C11 -164.2(6) . .
C14 Ru1 C12 C11 -102.8(7) . .
C16 Ru1 C12 C11 -28.8(7) . .
C13 Ru1 C12 C11 -132.1(10) . .
C15 Ru1 C12 C11 -65.2(7) . .
Cl1 Ru1 C12 C11 109.0(6) . .
Cl2 Ru1 C12 C11 35.2(8) . .
C1 Ru1 C12 C13 -32.1(8) . .
C14 Ru1 C12 C13 29.3(6) . .
C16 Ru1 C12 C13 103.3(7) . .
C15 Ru1 C12 C13 66.9(7) . .
C11 Ru1 C12 C13 132.1(10) . .
Cl1 Ru1 C12 C13 -118.9(6) . .
Cl2 Ru1 C12 C13 167.3(5) . .
C1 Ru1 C12 C17 84.0(11) . .
C14 Ru1 C12 C17 145.3(11) . .
C16 Ru1 C12 C17 -140.7(11) . .
C13 Ru1 C12 C17 116.1(13) . .
C15 Ru1 C12 C17 -177.1(11) . .
C11 Ru1 C12 C17 -111.8(12) . .
Cl1 Ru1 C12 C17 -2.8(10) . .
Cl2 Ru1 C12 C17 -76.7(11) . .
C11 C12 C13 C14 -2.1(15) . .
C17 C12 C13 C14 178.2(10) . .
Ru1 C12 C13 C14 -55.2(9) . .
C11 C12 C13 Ru1 53.1(8) . .
C17 C12 C13 Ru1 -126.6(10) . .
C1 Ru1 C13 C14 -70.2(6) . .
C16 Ru1 C13 C14 67.1(6) . .
C15 Ru1 C13 C14 30.1(6) . .
C11 Ru1 C13 C14 103.4(6) . .
C12 Ru1 C13 C14 132.1(9) . .
Cl1 Ru1 C13 C14 -162.3(5) . .
Cl2 Ru1 C13 C14 87.9(14) . .
C1 Ru1 C13 C12 157.7(6) . .
C14 Ru1 C13 C12 -132.1(9) . .
C16 Ru1 C13 C12 -64.9(7) . .
C15 Ru1 C13 C12 -102.0(7) . .
C11 Ru1 C13 C12 -28.7(6) . .
Cl1 Ru1 C13 C12 65.6(6) . .
Cl2 Ru1 C13 C12 -44.1(16) . .
C12 C13 C14 C15 0.5(15) . .
Ru1 C13 C14 C15 -56.2(9) . .
C12 C13 C14 Ru1 56.8(9) . .
C1 Ru1 C14 C13 113.4(5) . .
C16 Ru1 C14 C13 -101.2(6) . .
C15 Ru1 C14 C13 -131.0(9) . .
C11 Ru1 C14 C13 -64.9(6) . .
C12 Ru1 C14 C13 -28.9(5) . .
Cl1 Ru1 C14 C13 27.4(7) . .
Cl2 Ru1 C14 C13 -158.7(4) . .
C1 Ru1 C14 C15 -115.7(7) . .
C16 Ru1 C14 C15 29.8(7) . .
C13 Ru1 C14 C15 131.0(9) . .
C11 Ru1 C14 C15 66.1(7) . .
C12 Ru1 C14 C15 102.0(7) . .
Cl1 Ru1 C14 C15 158.3(6) . .
Cl2 Ru1 C14 C15 -27.8(8) . .
C13 C14 C15 C16 2.0(16) . .
Ru1 C14 C15 C16 -54.0(9) . .
C13 C14 C15 C20 -174.5(10) . .
Ru1 C14 C15 C20 129.6(11) . .
C13 C14 C15 Ru1 55.9(9) . .
C1 Ru1 C15 C16 -161.1(7) . .
C14 Ru1 C15 C16 130.5(10) . .
C13 Ru1 C15 C16 100.8(7) . .
C11 Ru1 C15 C16 28.3(7) . .
C12 Ru1 C15 C16 64.1(7) . .
Cl1 Ru1 C15 C16 38.8(17) . .
Cl2 Ru1 C15 C16 -67.5(7) . .
C1 Ru1 C15 C14 68.4(7) . .
C16 Ru1 C15 C14 -130.5(10) . .
C13 Ru1 C15 C14 -29.7(6) . .
C11 Ru1 C15 C14 -102.2(7) . .
C12 Ru1 C15 C14 -66.4(6) . .
Cl1 Ru1 C15 C14 -91.7(15) . .
Cl2 Ru1 C15 C14 162.0(6) . .
C1 Ru1 C15 C20 -41.3(14) . .
C14 Ru1 C15 C20 -109.7(16) . .
C16 Ru1 C15 C20 119.8(16) . .
C13 Ru1 C15 C20 -139.4(14) . .
C11 Ru1 C15 C20 148.1(15) . .
C12 Ru1 C15 C20 -176.1(14) . .
Cl1 Ru1 C15 C20 158.6(11) . .
Cl2 Ru1 C15 C20 52.3(14) . .
C12 C11 C16 C15 1.6(17) . .
Ru1 C11 C16 C15 56.0(10) . .
C12 C11 C16 Ru1 -54.4(9) . .
C14 C15 C16 C11 -3.1(17) . .
C20 C15 C16 C11 173.1(12) . .
Ru1 C15 C16 C11 -56.7(10) . .
C14 C15 C16 Ru1 53.6(9) . .
C20 C15 C16 Ru1 -130.2(12) . .
C1 Ru1 C16 C11 161.1(6) . .
C14 Ru1 C16 C11 102.5(8) . .
C13 Ru1 C16 C11 65.2(7) . .
C15 Ru1 C16 C11 132.9(11) . .
C12 Ru1 C16 C11 28.6(7) . .
Cl1 Ru1 C16 C11 -35.7(9) . .
Cl2 Ru1 C16 C11 -110.1(7) . .
C1 Ru1 C16 C15 28.2(9) . .
C14 Ru1 C16 C15 -30.4(7) . .
C13 Ru1 C16 C15 -67.8(7) . .
C11 Ru1 C16 C15 -132.9(11) . .
C12 Ru1 C16 C15 -104.3(7) . .
Cl1 Ru1 C16 C15 -168.6(5) . .
Cl2 Ru1 C16 C15 117.0(7) . .
C11 C12 C17 C19 74.7(14) . .
C13 C12 C17 C19 -105.6(14) . .
Ru1 C12 C17 C19 164.2(10) . .
C11 C12 C17 C18 -156.7(11) . .
C13 C12 C17 C18 23.0(16) . .
Ru1 C12 C17 C18 -67.2(14) . .
C2 Ru2 C21 C26 92.6(7) . .
C25 Ru2 C21 C26 -29.2(7) . .
C22 Ru2 C21 C26 -132.2(9) . .
C24 Ru2 C21 C26 -66.2(7) . .
C23 Ru2 C21 C26 -101.2(7) . .
Cl1 Ru2 C21 C26 -177.8(5) . .
Cl2 Ru2 C21 C26 2.4(11) . .
C2 Ru2 C21 C22 -135.2(6) . .
C26 Ru2 C21 C22 132.2(9) . .
C25 Ru2 C21 C22 103.0(7) . .
C24 Ru2 C21 C22 66.0(6) . .
C23 Ru2 C21 C22 31.1(6) . .
Cl1 Ru2 C21 C22 -45.6(7) . .
Cl2 Ru2 C21 C22 134.6(7) . .
C26 C21 C22 C23 -2.5(14) . .
Ru2 C21 C22 C23 -56.8(8) . .
C26 C21 C22 C27 -173.8(10) . .
Ru2 C21 C22 C27 131.9(9) . .
C26 C21 C22 Ru2 54.3(9) . .
C2 Ru2 C22 C21 51.9(7) . .
C26 Ru2 C22 C21 -29.4(6) . .
C25 Ru2 C22 C21 -66.4(7) . .
C24 Ru2 C22 C21 -102.5(7) . .
C23 Ru2 C22 C21 -128.6(9) . .
Cl1 Ru2 C22 C21 143.8(6) . .
Cl2 Ru2 C22 C21 -140.1(6) . .
C2 Ru2 C22 C23 -179.5(6) . .
C26 Ru2 C22 C23 99.2(7) . .
C21 Ru2 C22 C23 128.6(9) . .
C25 Ru2 C22 C23 62.2(7) . .
C24 Ru2 C22 C23 26.0(6) . .
Cl1 Ru2 C22 C23 -87.6(6) . .
Cl2 Ru2 C22 C23 -11.5(10) . .
C2 Ru2 C22 C27 -60.8(11) . .
C26 Ru2 C22 C27 -142.1(12) . .
C21 Ru2 C22 C27 -112.8(13) . .
C25 Ru2 C22 C27 -179.2(11) . .
C24 Ru2 C22 C27 144.7(12) . .
C23 Ru2 C22 C27 118.7(13) . .
Cl1 Ru2 C22 C27 31.1(11) . .
Cl2 Ru2 C22 C27 107.2(11) . .
C21 C22 C23 C24 3.6(15) . .
C27 C22 C23 C24 174.7(10) . .
Ru2 C22 C23 C24 -51.3(10) . .
C21 C22 C23 Ru2 54.9(8) . .
C27 C22 C23 Ru2 -134.0(9) . .
C2 Ru2 C23 C24 137.0(9) . .
C26 Ru2 C23 C24 66.7(8) . .
C21 Ru2 C23 C24 104.7(8) . .
C25 Ru2 C23 C24 29.2(8) . .
C22 Ru2 C23 C24 136.1(10) . .
Cl1 Ru2 C23 C24 -128.5(7) . .
Cl2 Ru2 C23 C24 -49.6(8) . .
C2 Ru2 C23 C22 0.9(12) . .
C26 Ru2 C23 C22 -69.4(7) . .
C21 Ru2 C23 C22 -31.4(6) . .
C25 Ru2 C23 C22 -106.9(7) . .
C24 Ru2 C23 C22 -136.1(10) . .
Cl1 Ru2 C23 C22 95.3(6) . .
Cl2 Ru2 C23 C22 174.3(5) . .
C22 C23 C24 C25 -2.6(17) . .
Ru2 C23 C24 C25 -53.1(9) . .
C22 C23 C24 Ru2 50.6(9) . .
C2 Ru2 C24 C23 -130.2(9) . .
C26 Ru2 C24 C23 -102.2(8) . .
C21 Ru2 C24 C23 -64.5(7) . .
C25 Ru2 C24 C23 -132.4(11) . .
C22 Ru2 C24 C23 -27.1(7) . .
Cl1 Ru2 C24 C23 58.7(8) . .
Cl2 Ru2 C24 C23 137.3(7) . .
C2 Ru2 C24 C25 2.2(14) . .
C26 Ru2 C24 C25 30.2(7) . .
C21 Ru2 C24 C25 68.0(8) . .
C22 Ru2 C24 C25 105.3(8) . .
C23 Ru2 C24 C25 132.4(11) . .
Cl1 Ru2 C24 C25 -168.9(6) . .
Cl2 Ru2 C24 C25 -90.3(7) . .
C23 C24 C25 C26 0.4(17) . .
Ru2 C24 C25 C26 -54.1(9) . .
C23 C24 C25 C30 179.3(10) . .
Ru2 C24 C25 C30 124.7(11) . .
C23 C24 C25 Ru2 54.5(10) . .
C2 Ru2 C25 C26 -48.4(8) . .
C21 Ru2 C25 C26 29.5(7) . .
C22 Ru2 C25 C26 66.5(7) . .
C24 Ru2 C25 C26 130.5(11) . .
C23 Ru2 C25 C26 102.4(8) . .
Cl1 Ru2 C25 C26 151.1(6) . .
Cl2 Ru2 C25 C26 -138.5(7) . .
C2 Ru2 C25 C24 -179.0(6) . .
C26 Ru2 C25 C24 -130.5(11) . .
C21 Ru2 C25 C24 -101.1(8) . .
C22 Ru2 C25 C24 -64.0(7) . .
C23 Ru2 C25 C24 -28.1(7) . .
Cl1 Ru2 C25 C24 20.5(11) . .
Cl2 Ru2 C25 C24 91.0(7) . .
C2 Ru2 C25 C30 68.3(10) . .
C26 Ru2 C25 C30 116.7(13) . .
C21 Ru2 C25 C30 146.2(11) . .
C22 Ru2 C25 C30 -176.8(10) . .
C24 Ru2 C25 C30 -112.8(13) . .
C23 Ru2 C25 C30 -140.9(11) . .
Cl1 Ru2 C25 C30 -92.2(10) . .
Cl2 Ru2 C25 C30 -21.8(9) . .
C24 C25 C26 C21 0.6(17) . .
C30 C25 C26 C21 -178.2(11) . .
Ru2 C25 C26 C21 -55.4(10) . .
C24 C25 C26 Ru2 56.0(10) . .
C30 C25 C26 Ru2 -122.8(11) . .
C22 C21 C26 C25 0.5(16) . .
Ru2 C21 C26 C25 56.2(10) . .
C22 C21 C26 Ru2 -55.6(9) . .
C2 Ru2 C26 C25 139.4(7) . .
C21 Ru2 C26 C25 -132.1(10) . .
C22 Ru2 C26 C25 -103.0(7) . .
C24 Ru2 C26 C25 -29.9(7) . .
C23 Ru2 C26 C25 -65.4(7) . .
Cl1 Ru2 C26 C25 -126.0(11) . .
Cl2 Ru2 C26 C25 49.0(7) . .
C2 Ru2 C26 C21 -88.5(6) . .
C25 Ru2 C26 C21 132.1(10) . .
C22 Ru2 C26 C21 29.1(6) . .
C24 Ru2 C26 C21 102.2(7) . .
C23 Ru2 C26 C21 66.7(7) . .
Cl1 Ru2 C26 C21 6.0(15) . .
Cl2 Ru2 C26 C21 -178.9(5) . .
C21 C22 C27 C29 86.2(13) . .
C23 C22 C27 C29 -84.6(14) . .
Ru2 C22 C27 C29 176.9(9) . .
C21 C22 C27 C28 -149.6(11) . .
C23 C22 C27 C28 39.6(15) . .
Ru2 C22 C27 C28 -58.9(14) . .
F9 B3 F7 F8 95.4 . .
F9 B3 F7 F8 -95.40(8) 2_575 .
F9 B3 F8 F7 -112.2 . .
F9 B3 F8 F7 112.2(2) 2_575 .
F9 B3 F8 F9 -135.5(3) 2_575 .
F7 B3 F8 F9 112.2 . .
F9 B3 F8 F9 135.5(3) . 2_575
F7 B3 F8 F9 -112.2(3) . 2_575
B3 F7 F8 F9 -40.8 . .
B3 F7 F8 F9 40.8(4) . 2_575
F9 B3 F9 F8 111.6 2_575 .
F7 B3 F9 F8 -81.8 . .
F7 F8 F9 B3 53.9 . .
F9 F8 F9 B3 -29.8 2_575 .
