#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:27:37 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178900 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/29/4112923.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_4112923
loop_
_publ_author_name
'Shin Takemoto'
'Tomoharu Kobayashi'
'Hiroyuki Matsuzaka'
_publ_section_title
;
 Reactivity of Amido Ligands on a Dinuclear Ru(II) Center: Formation of
 Imido Complexes and C-N Coupling Reaction with Alkyne
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10802
_journal_page_last               10803
_journal_paper_doi               10.1021/ja047920s
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C40 H45 N Ru2'
_chemical_formula_weight         741.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.2289(14)
_cell_length_b                   12.5086(13)
_cell_length_c                   17.0085(11)
_cell_measurement_temperature    296(2)
_cell_volume                     3452.7(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'rigaku raxis rapid'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1153
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29986
_diffrn_reflns_theta_full        27.33
_diffrn_reflns_theta_max         27.33
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_T_max  0.9152
_exptl_absorpt_correction_T_min  0.6612
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0436
_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)+(0.0485P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                2465
_reflns_number_total             3894
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja047920ssi20040410_061307.cif
_cod_data_source_block           '[(Cp*Ru)2(PhNCPhCPh)](6)'
_cod_database_code               4112923
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, z'
'x, -y, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, -z'
'-x, y, -z-1/2'
'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
Ru1 Ru 0.035493(18) 0.23787(2) 0.328115(17) 0.03411(11) Uani 1 1 d .
N1 N 0.0658(2) 0.3071(3) 0.2250(2) 0.0413(8) Uani 1 1 d .
C1 C 0.0000 0.3765(5) 0.2500 0.0343(12) Uani 1 2 d S
C2 C 0.0000 0.4943(5) 0.2500 0.0458(15) Uani 1 2 d S
C3 C 0.0599(3) 0.5502(4) 0.2909(3) 0.0631(14) Uani 1 1 d .
H3 H 0.1004 0.5136 0.3188 0.076 Uiso 1 1 calc R
C4 C 0.0590(4) 0.6605(5) 0.2901(4) 0.087(2) Uani 1 1 d .
H4 H 0.0996 0.6977 0.3174 0.104 Uiso 1 1 calc R
C5 C 0.0000 0.7165(8) 0.2500 0.094(3) Uani 1 2 d S
C6 C 0.1401(3) 0.3393(3) 0.1837(2) 0.0408(10) Uani 1 1 d .
C7 C 0.2097(3) 0.2766(5) 0.1916(3) 0.0647(15) Uani 1 1 d .
H7 H 0.2093 0.2188 0.2260 0.078 Uiso 1 1 calc R
C8 C 0.2803(3) 0.2993(7) 0.1484(3) 0.0840(19) Uani 1 1 d .
H8 H 0.3267 0.2563 0.1540 0.101 Uiso 1 1 calc R
C9 C 0.2821(4) 0.3837(6) 0.0981(4) 0.0805(19) Uani 1 1 d .
H9 H 0.3294 0.3980 0.0690 0.097 Uiso 1 1 calc R
C10 C 0.2152(4) 0.4466(5) 0.0906(3) 0.0809(18) Uani 1 1 d .
H10 H 0.2167 0.5050 0.0568 0.097 Uiso 1 1 calc R
C11 C 0.1437(3) 0.4249(4) 0.1329(3) 0.0617(14) Uani 1 1 d .
H11 H 0.0979 0.4688 0.1268 0.074 Uiso 1 1 calc R
C12 C 0.1165(3) 0.1191(4) 0.3785(3) 0.0521(12) Uani 1 1 d .
C13 C 0.1316(3) 0.2182(4) 0.4149(3) 0.0507(12) Uani 1 1 d .
C14 C 0.0565(3) 0.2500(4) 0.4537(3) 0.0584(14) Uani 1 1 d .
C15 C -0.0031(3) 0.1693(5) 0.4411(3) 0.0633(15) Uani 1 1 d .
C16 C 0.0313(3) 0.0907(4) 0.3933(3) 0.0580(13) Uani 1 1 d .
C17 C 0.1780(4) 0.0474(5) 0.3380(4) 0.100(2) Uani 1 1 d .
H17A H 0.1688 0.0494 0.2822 0.149 Uiso 1 1 calc R
H17B H 0.1714 -0.0246 0.3566 0.149 Uiso 1 1 calc R
H17C H 0.2328 0.0716 0.3493 0.149 Uiso 1 1 calc R
C18 C 0.2122(4) 0.2761(6) 0.4193(4) 0.092(2) Uani 1 1 d .
H18A H 0.2419 0.2530 0.4651 0.138 Uiso 1 1 calc R
H18B H 0.2023 0.3517 0.4226 0.138 Uiso 1 1 calc R
H18C H 0.2441 0.2608 0.3732 0.138 Uiso 1 1 calc R
C19 C 0.0445(5) 0.3491(6) 0.5022(4) 0.107(3) Uani 1 1 d .
H19A H 0.0509 0.3319 0.5569 0.160 Uiso 1 1 calc R
H19B H -0.0098 0.3771 0.4934 0.160 Uiso 1 1 calc R
H19C H 0.0847 0.4017 0.4874 0.160 Uiso 1 1 calc R
C20 C -0.0906(4) 0.1695(7) 0.4730(4) 0.106(3) Uani 1 1 d .
H20A H -0.1265 0.1348 0.4361 0.158 Uiso 1 1 calc R
H20B H -0.1084 0.2419 0.4807 0.158 Uiso 1 1 calc R
H20C H -0.0921 0.1320 0.5222 0.158 Uiso 1 1 calc R
C21 C -0.0102(5) -0.0100(5) 0.3664(4) 0.106(3) Uani 1 1 d .
H21A H -0.0057 -0.0635 0.4067 0.159 Uiso 1 1 calc R
H21B H 0.0158 -0.0352 0.3193 0.159 Uiso 1 1 calc R
H21C H -0.0673 0.0043 0.3561 0.159 Uiso 1 1 calc R
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'
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
N1 Ru1 N1 68.47(17) . 7_556
N1 Ru1 C16 145.50(19) . .
N1 Ru1 C16 124.05(17) 7_556 .
N1 Ru1 C13 117.82(15) . .
N1 Ru1 C13 156.99(17) 7_556 .
C16 Ru1 C13 64.72(18) . .
N1 Ru1 C12 119.46(16) . .
N1 Ru1 C12 161.05(18) 7_556 .
C16 Ru1 C12 39.29(18) . .
C13 Ru1 C12 38.01(18) . .
N1 Ru1 C14 142.01(19) . .
N1 Ru1 C14 121.79(17) 7_556 .
C16 Ru1 C14 63.7(2) . .
C13 Ru1 C14 38.91(18) . .
C12 Ru1 C14 64.02(18) . .
N1 Ru1 C15 176.72(18) . .
N1 Ru1 C15 108.68(18) 7_556 .
C16 Ru1 C15 37.4(2) . .
C13 Ru1 C15 64.12(18) . .
C12 Ru1 C15 63.77(19) . .
C14 Ru1 C15 37.8(2) . .
N1 Ru1 C1 38.82(11) . .
N1 Ru1 C1 38.55(11) 7_556 .
C16 Ru1 C1 162.26(15) . .
C13 Ru1 C1 132.29(15) . .
C12 Ru1 C1 156.33(13) . .
C14 Ru1 C1 124.46(17) . .
C15 Ru1 C1 137.90(16) . .
N1 Ru1 Ru1 45.51(10) . 7_556
N1 Ru1 Ru1 44.12(10) 7_556 7_556
C16 Ru1 Ru1 117.45(14) . 7_556
C13 Ru1 Ru1 156.00(13) . 7_556
C12 Ru1 Ru1 127.28(13) . 7_556
C14 Ru1 Ru1 165.09(14) . 7_556
C15 Ru1 Ru1 133.62(15) . 7_556
C1 Ru1 Ru1 50.13(10) . 7_556
C1 N1 C6 126.3(4) . .
C1 N1 Ru1 79.7(2) . .
C6 N1 Ru1 137.9(3) . .
C1 N1 Ru1 78.0(2) . 7_556
C6 N1 Ru1 124.4(2) . 7_556
Ru1 N1 Ru1 90.37(14) . 7_556
N1 C1 N1 105.9(5) . 7_556
N1 C1 C2 127.0(2) . .
N1 C1 C2 127.0(2) 7_556 .
N1 C1 Ru1 63.5(2) . 7_556
N1 C1 Ru1 61.5(2) 7_556 7_556
C2 C1 Ru1 140.13(10) . 7_556
N1 C1 Ru1 61.5(2) . .
N1 C1 Ru1 63.5(2) 7_556 .
C2 C1 Ru1 140.13(10) . .
Ru1 C1 Ru1 79.75(19) 7_556 .
C3 C2 C3 119.4(7) 7_556 .
C3 C2 C1 120.3(3) 7_556 .
C3 C2 C1 120.3(3) . .
C4 C3 C2 119.5(6) . .
C4 C3 H3 120.3 . .
C2 C3 H3 120.3 . .
C3 C4 C5 121.6(7) . .
C3 C4 H4 119.2 . .
C5 C4 H4 119.2 . .
C4 C5 C4 118.4(9) . 7_556
C7 C6 C11 117.9(4) . .
C7 C6 N1 118.3(4) . .
C11 C6 N1 123.7(4) . .
C6 C7 C8 120.4(5) . .
C6 C7 H7 119.8 . .
C8 C7 H7 119.8 . .
C9 C8 C7 120.6(6) . .
C9 C8 H8 119.7 . .
C7 C8 H8 119.7 . .
C10 C9 C8 119.7(5) . .
C10 C9 H9 120.2 . .
C8 C9 H9 120.2 . .
C9 C10 C11 120.6(6) . .
C9 C10 H10 119.7 . .
C11 C10 H10 119.7 . .
C6 C11 C10 120.7(5) . .
C6 C11 H11 119.6 . .
C10 C11 H11 119.6 . .
C13 C12 C16 107.7(4) . .
C13 C12 C17 127.6(5) . .
C16 C12 C17 124.4(5) . .
C13 C12 Ru1 71.0(2) . .
C16 C12 Ru1 69.9(2) . .
C17 C12 Ru1 129.1(3) . .
C12 C13 C14 107.3(4) . .
C12 C13 C18 126.9(5) . .
C14 C13 C18 125.6(5) . .
C12 C13 Ru1 71.0(2) . .
C14 C13 Ru1 70.8(2) . .
C18 C13 Ru1 127.6(3) . .
C13 C14 C15 108.2(5) . .
C13 C14 C19 126.0(5) . .
C15 C14 C19 125.7(5) . .
C13 C14 Ru1 70.3(2) . .
C15 C14 Ru1 72.2(3) . .
C19 C14 Ru1 125.4(4) . .
C16 C15 C14 108.5(5) . .
C16 C15 C20 125.7(6) . .
C14 C15 C20 125.7(6) . .
C16 C15 Ru1 69.5(3) . .
C14 C15 Ru1 70.0(3) . .
C20 C15 Ru1 125.3(4) . .
C15 C16 C12 108.1(5) . .
C15 C16 C21 126.2(6) . .
C12 C16 C21 125.5(6) . .
C15 C16 Ru1 73.1(3) . .
C12 C16 Ru1 70.8(2) . .
C21 C16 Ru1 125.1(4) . .
C12 C17 H17A 109.5 . .
C12 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C12 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C13 C18 H18A 109.5 . .
C13 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C13 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C14 C19 H19A 109.5 . .
C14 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C14 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C15 C20 H20A 109.5 . .
C15 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C15 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C16 C21 H21A 109.5 . .
C16 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C16 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N1 2.016(3) .
Ru1 N1 2.066(3) 7_556
Ru1 C16 2.150(4) .
Ru1 C13 2.162(4) .
Ru1 C12 2.161(4) .
Ru1 C14 2.168(4) .
Ru1 C15 2.196(5) .
Ru1 C1 2.259(5) .
Ru1 Ru1 2.8962(6) 7_556
N1 C1 1.439(5) .
N1 C6 1.453(5) .
N1 Ru1 2.066(3) 7_556
C1 N1 1.439(5) 7_556
C1 C2 1.474(9) .
C1 Ru1 2.259(5) 7_556
C2 C3 1.385(6) 7_556
C2 C3 1.385(6) .
C3 C4 1.381(8) .
C3 H3 0.9300 .
C4 C5 1.368(8) .
C4 H4 0.9300 .
C5 C4 1.368(8) 7_556
C6 C7 1.382(6) .
C6 C11 1.378(6) .
C7 C8 1.390(7) .
C7 H7 0.9300 .
C8 C9 1.359(9) .
C8 H8 0.9300 .
C9 C10 1.348(9) .
C9 H9 0.9300 .
C10 C11 1.391(7) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C13 1.408(7) .
C12 C16 1.450(6) .
C12 C17 1.508(7) .
C13 C14 1.442(7) .
C13 C18 1.497(7) .
C14 C15 1.413(8) .
C14 C19 1.502(8) .
C15 C16 1.392(8) .
C15 C20 1.520(7) .
C16 C21 1.501(8) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
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
N1 Ru1 N1 C1 31.7(2) 7_556 .
C16 Ru1 N1 C1 150.9(3) . .
C13 Ru1 N1 C1 -123.9(2) . .
C12 Ru1 N1 C1 -167.4(2) . .
C14 Ru1 N1 C1 -82.8(3) . .
C15 Ru1 N1 C1 2(3) . .
Ru1 Ru1 N1 C1 77.7(2) 7_556 .
N1 Ru1 N1 C6 165.8(4) 7_556 .
C16 Ru1 N1 C6 -74.9(5) . .
C13 Ru1 N1 C6 10.2(5) . .
C12 Ru1 N1 C6 -33.3(5) . .
C14 Ru1 N1 C6 51.3(5) . .
C15 Ru1 N1 C6 136(3) . .
C1 Ru1 N1 C6 134.1(5) . .
Ru1 Ru1 N1 C6 -148.1(5) 7_556 .
N1 Ru1 N1 Ru1 -46.04(17) 7_556 7_556
C16 Ru1 N1 Ru1 73.2(3) . 7_556
C13 Ru1 N1 Ru1 158.37(17) . 7_556
C12 Ru1 N1 Ru1 114.85(19) . 7_556
C14 Ru1 N1 Ru1 -160.5(2) . 7_556
C15 Ru1 N1 Ru1 -76(3) . 7_556
C1 Ru1 N1 Ru1 -77.7(2) . 7_556
C6 N1 C1 N1 169.8(4) . 7_556
Ru1 N1 C1 N1 -46.85(8) . 7_556
Ru1 N1 C1 N1 45.75(8) 7_556 7_556
C6 N1 C1 C2 -10.2(4) . .
Ru1 N1 C1 C2 133.15(8) . .
Ru1 N1 C1 C2 -134.25(8) 7_556 .
C6 N1 C1 Ru1 124.0(4) . 7_556
Ru1 N1 C1 Ru1 -92.59(12) . 7_556
C6 N1 C1 Ru1 -143.4(4) . .
Ru1 N1 C1 Ru1 92.59(12) 7_556 .
N1 Ru1 C1 N1 -128.4(3) 7_556 .
C16 Ru1 C1 N1 -115.4(6) . .
C13 Ru1 C1 N1 82.9(3) . .
C12 Ru1 C1 N1 28.2(5) . .
C14 Ru1 C1 N1 132.2(3) . .
C15 Ru1 C1 N1 -179.9(3) . .
Ru1 Ru1 C1 N1 -65.3(2) 7_556 .
N1 Ru1 C1 N1 128.4(3) . 7_556
C16 Ru1 C1 N1 12.9(6) . 7_556
C13 Ru1 C1 N1 -148.8(2) . 7_556
C12 Ru1 C1 N1 156.5(4) . 7_556
C14 Ru1 C1 N1 -99.4(3) . 7_556
C15 Ru1 C1 N1 -51.5(4) . 7_556
Ru1 Ru1 C1 N1 63.09(19) 7_556 7_556
N1 Ru1 C1 C2 -114.7(2) . .
N1 Ru1 C1 C2 116.91(19) 7_556 .
C16 Ru1 C1 C2 129.8(6) . .
C13 Ru1 C1 C2 -31.87(19) . .
C12 Ru1 C1 C2 -86.6(4) . .
C14 Ru1 C1 C2 17.48(18) . .
C15 Ru1 C1 C2 65.4(3) . .
Ru1 Ru1 C1 C2 180.000(1) 7_556 .
N1 Ru1 C1 Ru1 65.3(2) . 7_556
N1 Ru1 C1 Ru1 -63.09(19) 7_556 7_556
C16 Ru1 C1 Ru1 -50.2(6) . 7_556
C13 Ru1 C1 Ru1 148.13(19) . 7_556
C12 Ru1 C1 Ru1 93.4(4) . 7_556
C14 Ru1 C1 Ru1 -162.52(18) . 7_556
C15 Ru1 C1 Ru1 -114.6(3) . 7_556
N1 C1 C2 C3 122.7(3) . 7_556
N1 C1 C2 C3 -57.3(3) 7_556 7_556
Ru1 C1 C2 C3 30.9(3) 7_556 7_556
Ru1 C1 C2 C3 -149.1(3) . 7_556
N1 C1 C2 C3 -57.3(3) . .
N1 C1 C2 C3 122.7(3) 7_556 .
Ru1 C1 C2 C3 -149.1(3) 7_556 .
Ru1 C1 C2 C3 30.9(3) . .
C3 C2 C3 C4 -0.2(4) 7_556 .
C1 C2 C3 C4 179.8(4) . .
C2 C3 C4 C5 0.4(9) . .
C3 C4 C5 C4 -0.2(4) . 7_556
C1 N1 C6 C7 154.2(4) . .
Ru1 N1 C6 C7 35.3(6) . .
Ru1 N1 C6 C7 -104.9(4) 7_556 .
C1 N1 C6 C11 -30.2(6) . .
Ru1 N1 C6 C11 -149.1(4) . .
Ru1 N1 C6 C11 70.7(5) 7_556 .
C11 C6 C7 C8 -0.9(8) . .
N1 C6 C7 C8 174.9(5) . .
C6 C7 C8 C9 0.3(9) . .
C7 C8 C9 C10 0.7(10) . .
C8 C9 C10 C11 -1.0(10) . .
C7 C6 C11 C10 0.5(8) . .
N1 C6 C11 C10 -175.1(5) . .
C9 C10 C11 C6 0.4(9) . .
N1 Ru1 C12 C13 98.5(3) . .
N1 Ru1 C12 C13 -151.2(4) 7_556 .
C16 Ru1 C12 C13 -118.0(4) . .
C14 Ru1 C12 C13 -38.5(3) . .
C15 Ru1 C12 C13 -80.8(3) . .
C1 Ru1 C12 C13 78.6(5) . .
Ru1 Ru1 C12 C13 152.9(2) 7_556 .
N1 Ru1 C12 C16 -143.5(3) . .
N1 Ru1 C12 C16 -33.2(6) 7_556 .
C13 Ru1 C12 C16 118.0(4) . .
C14 Ru1 C12 C16 79.4(3) . .
C15 Ru1 C12 C16 37.1(3) . .
C1 Ru1 C12 C16 -163.4(4) . .
Ru1 Ru1 C12 C16 -89.1(3) 7_556 .
N1 Ru1 C12 C17 -25.0(6) . .
N1 Ru1 C12 C17 85.3(7) 7_556 .
C16 Ru1 C12 C17 118.5(7) . .
C13 Ru1 C12 C17 -123.5(7) . .
C14 Ru1 C12 C17 -162.0(6) . .
C15 Ru1 C12 C17 155.7(6) . .
C1 Ru1 C12 C17 -44.9(8) . .
Ru1 Ru1 C12 C17 29.4(6) 7_556 .
C16 C12 C13 C14 1.2(5) . .
C17 C12 C13 C14 -173.0(5) . .
Ru1 C12 C13 C14 61.8(3) . .
C16 C12 C13 C18 176.2(5) . .
C17 C12 C13 C18 2.0(8) . .
Ru1 C12 C13 C18 -123.2(5) . .
C16 C12 C13 Ru1 -60.6(3) . .
C17 C12 C13 Ru1 125.2(5) . .
N1 Ru1 C13 C12 -103.2(3) . .
N1 Ru1 C13 C12 156.4(4) 7_556 .
C16 Ru1 C13 C12 38.2(3) . .
C14 Ru1 C13 C12 116.9(4) . .
C15 Ru1 C13 C12 79.8(3) . .
C1 Ru1 C13 C12 -147.9(2) . .
Ru1 Ru1 C13 C12 -62.9(4) 7_556 .
N1 Ru1 C13 C14 139.9(3) . .
N1 Ru1 C13 C14 39.5(5) 7_556 .
C16 Ru1 C13 C14 -78.7(3) . .
C12 Ru1 C13 C14 -116.9(4) . .
C15 Ru1 C13 C14 -37.1(3) . .
C1 Ru1 C13 C14 95.2(3) . .
Ru1 Ru1 C13 C14 -179.8(3) 7_556 .
N1 Ru1 C13 C18 19.3(6) . .
N1 Ru1 C13 C18 -81.2(7) 7_556 .
C16 Ru1 C13 C18 160.6(6) . .
C12 Ru1 C13 C18 122.4(6) . .
C14 Ru1 C13 C18 -120.7(7) . .
C15 Ru1 C13 C18 -157.8(6) . .
C1 Ru1 C13 C18 -25.4(6) . .
Ru1 Ru1 C13 C18 59.5(7) 7_556 .
C12 C13 C14 C15 0.7(5) . .
C18 C13 C14 C15 -174.4(5) . .
Ru1 C13 C14 C15 62.6(3) . .
C12 C13 C14 C19 178.0(5) . .
C18 C13 C14 C19 3.0(8) . .
Ru1 C13 C14 C19 -120.0(5) . .
C12 C13 C14 Ru1 -62.0(3) . .
C18 C13 C14 Ru1 123.0(5) . .
N1 Ru1 C14 C13 -67.7(4) . .
N1 Ru1 C14 C13 -163.0(3) 7_556 .
C16 Ru1 C14 C13 81.6(3) . .
C12 Ru1 C14 C13 37.6(3) . .
C15 Ru1 C14 C13 117.6(4) . .
C1 Ru1 C14 C13 -116.7(3) . .
Ru1 Ru1 C14 C13 179.7(4) 7_556 .
N1 Ru1 C14 C15 174.7(3) . .
N1 Ru1 C14 C15 79.4(4) 7_556 .
C16 Ru1 C14 C15 -36.0(3) . .
C13 Ru1 C14 C15 -117.6(4) . .
C12 Ru1 C14 C15 -80.0(3) . .
C1 Ru1 C14 C15 125.7(3) . .
Ru1 Ru1 C14 C15 62.1(7) 7_556 .
N1 Ru1 C14 C19 53.1(6) . .
N1 Ru1 C14 C19 -42.2(6) 7_556 .
C16 Ru1 C14 C19 -157.5(6) . .
C13 Ru1 C14 C19 120.8(7) . .
C12 Ru1 C14 C19 158.5(6) . .
C15 Ru1 C14 C19 -121.6(7) . .
C1 Ru1 C14 C19 4.1(6) . .
Ru1 Ru1 C14 C19 -59.5(9) 7_556 .
C13 C14 C15 C16 -2.4(5) . .
C19 C14 C15 C16 -179.8(5) . .
Ru1 C14 C15 C16 59.1(3) . .
C13 C14 C15 C20 178.9(4) . .
C19 C14 C15 C20 1.5(8) . .
Ru1 C14 C15 C20 -119.7(5) . .
C13 C14 C15 Ru1 -61.5(3) . .
C19 C14 C15 Ru1 121.2(5) . .
N1 Ru1 C15 C16 152(3) . .
N1 Ru1 C15 C16 122.1(3) 7_556 .
C13 Ru1 C15 C16 -81.6(3) . .
C12 Ru1 C15 C16 -39.1(3) . .
C14 Ru1 C15 C16 -119.8(5) . .
C1 Ru1 C15 C16 153.1(3) . .
Ru1 Ru1 C15 C16 78.5(3) 7_556 .
N1 Ru1 C15 C14 -89(3) . .
N1 Ru1 C15 C14 -118.1(3) 7_556 .
C16 Ru1 C15 C14 119.8(5) . .
C13 Ru1 C15 C14 38.2(3) . .
C12 Ru1 C15 C14 80.7(3) . .
C1 Ru1 C15 C14 -87.1(4) . .
Ru1 Ru1 C15 C14 -161.7(2) 7_556 .
N1 Ru1 C15 C20 32(4) . .
N1 Ru1 C15 C20 2.1(6) 7_556 .
C16 Ru1 C15 C20 -120.0(7) . .
C13 Ru1 C15 C20 158.5(7) . .
C12 Ru1 C15 C20 -159.0(7) . .
C14 Ru1 C15 C20 120.3(7) . .
C1 Ru1 C15 C20 33.1(7) . .
Ru1 Ru1 C15 C20 -41.4(7) 7_556 .
C14 C15 C16 C12 3.2(5) . .
C20 C15 C16 C12 -178.1(4) . .
Ru1 C15 C16 C12 62.5(3) . .
C14 C15 C16 C21 179.1(5) . .
C20 C15 C16 C21 -2.2(8) . .
Ru1 C15 C16 C21 -121.5(5) . .
C14 C15 C16 Ru1 -59.4(3) . .
C20 C15 C16 Ru1 119.4(5) . .
C13 C12 C16 C15 -2.7(5) . .
C17 C12 C16 C15 171.7(5) . .
Ru1 C12 C16 C15 -64.0(3) . .
C13 C12 C16 C21 -178.7(5) . .
C17 C12 C16 C21 -4.3(7) . .
Ru1 C12 C16 C21 120.0(5) . .
C13 C12 C16 Ru1 61.3(3) . .
C17 C12 C16 Ru1 -124.3(5) . .
N1 Ru1 C16 C15 -177.2(3) . .
N1 Ru1 C16 C15 -75.6(4) 7_556 .
C13 Ru1 C16 C15 79.8(3) . .
C12 Ru1 C16 C15 116.8(4) . .
C14 Ru1 C16 C15 36.4(3) . .
C1 Ru1 C16 C15 -85.3(6) . .
Ru1 Ru1 C16 C15 -126.9(3) 7_556 .
N1 Ru1 C16 C12 66.0(4) . .
N1 Ru1 C16 C12 167.6(2) 7_556 .
C13 Ru1 C16 C12 -37.0(3) . .
C14 Ru1 C16 C12 -80.4(3) . .
C15 Ru1 C16 C12 -116.8(4) . .
C1 Ru1 C16 C12 157.9(5) . .
Ru1 Ru1 C16 C12 116.3(3) 7_556 .
N1 Ru1 C16 C21 -54.5(7) . .
N1 Ru1 C16 C21 47.1(7) 7_556 .
C13 Ru1 C16 C21 -157.4(7) . .
C12 Ru1 C16 C21 -120.5(7) . .
C14 Ru1 C16 C21 159.1(7) . .
C15 Ru1 C16 C21 122.8(7) . .
C1 Ru1 C16 C21 37.4(10) . .
Ru1 Ru1 C16 C21 -4.2(6) 7_556 .
