#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:06:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179093 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/55/4305502.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_4305502
loop_
_publ_author_name
'Berta Cebrián-Losantos'
'Erwin Reisner'
'Christian R. Kowol'
'Alexander Roller'
'Sergiu Shova'
'Vladimir B. Arion'
'Bernhard K. Keppler'
_publ_section_title
;
Synthesis and Reactivity of the Aquation Product of the Antitumor
Complex trans-[RuIIICl4(indazole)2]-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6513
_journal_page_last               6523
_journal_paper_doi               10.1021/ic800506g
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C28 H22 Cl3 N6 Ru'
_chemical_formula_weight         649.94
_chemical_name_systematic
; 
mer,trans-[Trichloridoindazole-1-(1H-indazol-1-yl-1-
phenylmethanimineruthenium(III)] benzonitrile
solvate
;
_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                104.96(3)
_cell_angle_beta                 107.96(3)
_cell_angle_gamma                93.78(3)
_cell_formula_units_Z            2
_cell_length_a                   9.808(2)
_cell_length_b                   11.927(2)
_cell_length_c                   12.689(3)
_cell_measurement_temperature    100(2)
_cell_volume                     1347.0(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20700
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    0.910
_exptl_absorpt_correction_T_max  0.9645
_exptl_absorpt_correction_T_min  0.9308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             654
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0331
_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)+(0.0200P)²+0.3500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0626
_reflns_number_gt                4030
_reflns_number_total             5282
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800506g-file001_3.cif
_cod_data_source_block           BECE200
_cod_original_cell_volume        1347.0(5)
_cod_database_code               4305502
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 0.44592(3) 0.339557(19) 0.17319(2) 0.01133(7) Uani 1 1 d . . .
Cl1 Cl 0.42969(8) 0.24118(6) -0.01708(7) 0.01910(18) Uani 1 1 d . . .
Cl2 Cl 0.38078(8) 0.50987(6) 0.12046(7) 0.01684(17) Uani 1 1 d . . .
Cl3 Cl 0.47544(8) 0.42655(6) 0.36553(7) 0.02022(18) Uani 1 1 d . . .
N4 N 0.6599(3) 0.40454(18) 0.2075(2) 0.0137(5) Uani 1 1 d . . .
N2 N 0.2403(3) 0.26893(18) 0.1470(2) 0.0133(5) Uani 1 1 d . . .
N3 N 0.4752(3) 0.18761(19) 0.2162(2) 0.0156(6) Uani 1 1 d . . .
H30 H 0.5613 0.1658 0.2348 0.019 Uiso 1 1 calc R . .
N1 N 0.2324(3) 0.16211(18) 0.1731(2) 0.0140(5) Uani 1 1 d . . .
C10 C 0.7774(3) 0.4128(2) 0.2976(3) 0.0146(7) Uani 1 1 d . . .
H10 H 0.7793 0.3823 0.3602 0.018 Uiso 1 1 calc R . .
C9 C 0.3663(3) 0.0227(2) 0.2604(3) 0.0148(6) Uani 1 1 d . . .
C21 C 0.3298(3) 0.0303(3) 0.3586(3) 0.0215(7) Uani 1 1 d . . .
H21 H 0.2994 0.0997 0.3945 0.026 Uiso 1 1 calc R . .
C4 C -0.2097(3) 0.0783(3) 0.0882(3) 0.0218(7) Uani 1 1 d . . .
H4 H -0.3121 0.0635 0.0689 0.026 Uiso 1 1 calc R . .
C7 C 0.0877(3) 0.1170(2) 0.1491(2) 0.0126(6) Uani 1 1 d . . .
C12 C 1.0477(3) 0.5086(2) 0.3537(3) 0.0199(7) Uani 1 1 d . . .
H12 H 1.0869 0.4908 0.4248 0.024 Uiso 1 1 calc R . .
C2 C 0.0063(3) 0.2004(2) 0.1122(3) 0.0147(6) Uani 1 1 d . . .
C6 C 0.0227(3) 0.0120(2) 0.1546(3) 0.0170(7) Uani 1 1 d . . .
H6 H 0.0784 -0.0448 0.1786 0.020 Uiso 1 1 calc R . .
C8 C 0.3634(3) 0.1253(2) 0.2150(3) 0.0142(6) Uani 1 1 d . . .
C19 C 0.3804(3) -0.1650(3) 0.3498(3) 0.0294(9) Uani 1 1 d . . .
H19 H 0.3858 -0.2297 0.3809 0.035 Uiso 1 1 calc R . .
C17 C 0.4108(3) -0.0777(2) 0.2069(3) 0.0195(7) Uani 1 1 d . . .
H17 H 0.4382 -0.0814 0.1407 0.023 Uiso 1 1 calc R . .
C13 C 1.1345(3) 0.5691(2) 0.3140(3) 0.0237(8) Uani 1 1 d . . .
H13 H 1.2349 0.5926 0.3576 0.028 Uiso 1 1 calc R . .
C1 C 0.1080(3) 0.2919(2) 0.1130(2) 0.0138(6) Uani 1 1 d . . .
H1 H 0.0830 0.3605 0.0916 0.017 Uiso 1 1 calc R . .
C11 C 0.8993(3) 0.4731(2) 0.2874(3) 0.0153(7) Uani 1 1 d . . .
C16 C 0.8454(3) 0.5017(2) 0.1830(3) 0.0153(7) Uani 1 1 d . . .
C14 C 1.0770(3) 0.5969(3) 0.2094(3) 0.0245(8) Uani 1 1 d . . .
H14 H 1.1399 0.6395 0.1843 0.029 Uiso 1 1 calc R . .
C5 C -0.1259(3) -0.0052(3) 0.1233(3) 0.0212(7) Uani 1 1 d . . .
H5 H -0.1738 -0.0761 0.1254 0.025 Uiso 1 1 calc R . .
C3 C -0.1455(3) 0.1812(3) 0.0814(3) 0.0183(7) Uani 1 1 d . . .
H3 H -0.2020 0.2372 0.0567 0.022 Uiso 1 1 calc R . .
C15 C 0.9331(3) 0.5647(3) 0.1426(3) 0.0224(7) Uani 1 1 d . . .
H15 H 0.8950 0.5841 0.0722 0.027 Uiso 1 1 calc R . .
N5 N 0.7013(3) 0.45833(19) 0.1376(2) 0.0148(5) Uani 1 1 d . . .
H50 H 0.6426 0.4643 0.0718 0.018 Uiso 1 1 calc R . .
C20 C 0.3377(3) -0.0637(3) 0.4045(3) 0.0273(8) Uani 1 1 d . . .
H20 H 0.3141 -0.0589 0.4726 0.033 Uiso 1 1 calc R . .
C18 C 0.4151(3) -0.1728(3) 0.2513(3) 0.0276(8) Uani 1 1 d . . .
H18 H 0.4419 -0.2433 0.2137 0.033 Uiso 1 1 calc R . .
N6 N 0.7490(3) 0.1145(2) 0.3524(3) 0.0299(7) Uani 1 1 d . . .
C24 C 1.1007(3) 0.2598(2) 0.4438(3) 0.0199(7) Uani 1 1 d . . .
H24 H 1.0632 0.2668 0.3677 0.024 Uiso 1 1 calc R . .
C22 C 0.8672(4) 0.1476(3) 0.4114(3) 0.0215(7) Uani 1 1 d . . .
C23 C 1.0154(3) 0.1953(2) 0.4842(3) 0.0186(7) Uani 1 1 d . . .
C28 C 1.0708(4) 0.1826(3) 0.5942(3) 0.0262(8) Uani 1 1 d . . .
H28 H 1.0133 0.1378 0.6216 0.031 Uiso 1 1 calc R . .
C26 C 1.2931(3) 0.3023(2) 0.6244(3) 0.0235(8) Uani 1 1 d . . .
H26 H 1.3879 0.3408 0.6734 0.028 Uiso 1 1 calc R . .
C25 C 1.2384(3) 0.3130(2) 0.5137(3) 0.0203(7) Uani 1 1 d . . .
H25 H 1.2964 0.3573 0.4862 0.024 Uiso 1 1 calc R . .
C27 C 1.2105(4) 0.2359(3) 0.6637(3) 0.0284(8) Uani 1 1 d . . .
H27 H 1.2498 0.2268 0.7388 0.034 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'
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
_geom_angle_publ_flag
N2 Ru1 N3 77.77(9) . . ?
N2 Ru1 N4 176.05(9) . . ?
N3 Ru1 N4 98.59(9) . . ?
N2 Ru1 Cl3 89.36(8) . . ?
N3 Ru1 Cl3 86.58(8) . . ?
N4 Ru1 Cl3 88.88(8) . . ?
N2 Ru1 Cl1 92.36(8) . . ?
N3 Ru1 Cl1 89.49(8) . . ?
N4 Ru1 Cl1 89.12(8) . . ?
Cl3 Ru1 Cl1 175.28(3) . . ?
N2 Ru1 Cl2 95.01(7) . . ?
N3 Ru1 Cl2 172.76(7) . . ?
N4 Ru1 Cl2 88.61(7) . . ?
Cl3 Ru1 Cl2 92.79(4) . . ?
Cl1 Ru1 Cl2 91.44(4) . . ?
C10 N4 N5 107.1(2) . . ?
C10 N4 Ru1 130.8(2) . . ?
N5 N4 Ru1 121.90(18) . . ?
C1 N2 N1 107.3(2) . . ?
C1 N2 Ru1 139.78(19) . . ?
N1 N2 Ru1 112.95(17) . . ?
C8 N3 Ru1 117.26(19) . . ?
C8 N3 H30 121.4 . . ?
Ru1 N3 H30 121.4 . . ?
C8 N1 C7 134.7(2) . . ?
C8 N1 N2 115.7(2) . . ?
C7 N1 N2 109.6(2) . . ?
N4 C10 C11 110.4(3) . . ?
N4 C10 H10 124.8 . . ?
C11 C10 H10 124.8 . . ?
C21 C9 C17 120.9(3) . . ?
C21 C9 C8 119.2(3) . . ?
C17 C9 C8 119.8(3) . . ?
C9 C21 C20 119.7(3) . . ?
C9 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C3 C4 C5 120.9(3) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C7 N1 131.9(3) . . ?
C6 C7 C2 122.1(3) . . ?
N1 C7 C2 106.0(2) . . ?
C13 C12 C11 118.9(3) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C7 C2 C3 120.2(3) . . ?
C7 C2 C1 106.1(3) . . ?
C3 C2 C1 133.7(3) . . ?
C5 C6 C7 116.6(3) . . ?
C5 C6 H6 121.7 . . ?
C7 C6 H6 121.7 . . ?
N3 C8 N1 116.0(2) . . ?
N3 C8 C9 125.0(3) . . ?
N1 C8 C9 118.9(3) . . ?
C18 C19 C20 120.9(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C9 C17 C18 119.2(3) . . ?
C9 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C12 C13 C14 120.9(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
N2 C1 C2 110.9(2) . . ?
N2 C1 H1 124.5 . . ?
C2 C1 H1 124.5 . . ?
C16 C11 C12 118.8(3) . . ?
C16 C11 C10 104.8(3) . . ?
C12 C11 C10 136.3(3) . . ?
N5 C16 C15 130.7(3) . . ?
N5 C16 C11 106.7(2) . . ?
C15 C16 C11 122.6(3) . . ?
C15 C14 C13 122.1(3) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C6 C5 C4 122.3(3) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C4 C3 C2 117.8(3) . . ?
C4 C3 H3 121.1 . . ?
C2 C3 H3 121.1 . . ?
C14 C15 C16 116.7(3) . . ?
C14 C15 H15 121.7 . . ?
C16 C15 H15 121.7 . . ?
N4 N5 C16 110.9(2) . . ?
N4 N5 H50 124.5 . . ?
C16 N5 H50 124.5 . . ?
C21 C20 C19 119.3(3) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C25 C24 C23 120.0(3) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
N6 C22 C23 176.9(3) . . ?
C28 C23 C24 120.1(3) . . ?
C28 C23 C22 121.3(3) . . ?
C24 C23 C22 118.5(3) . . ?
C27 C28 C23 119.4(3) . . ?
C27 C28 H28 120.3 . . ?
C23 C28 H28 120.3 . . ?
C27 C26 C25 120.2(3) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C24 C25 C26 120.0(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C26 C27 C28 120.3(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
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 N2 2.026(2) . ?
Ru1 N3 2.036(2) . ?
Ru1 N4 2.059(2) . ?
Ru1 Cl3 2.3095(11) . ?
Ru1 Cl1 2.3467(11) . ?
Ru1 Cl2 2.3647(8) . ?
N4 C10 1.327(4) . ?
N4 N5 1.358(3) . ?
N2 C1 1.307(3) . ?
N2 N1 1.400(3) . ?
N3 C8 1.277(4) . ?
N3 H30 0.8800 . ?
N1 C8 1.378(4) . ?
N1 C7 1.395(3) . ?
C10 C11 1.412(4) . ?
C10 H10 0.9500 . ?
C9 C21 1.383(4) . ?
C9 C17 1.384(4) . ?
C9 C8 1.480(4) . ?
C21 C20 1.387(4) . ?
C21 H21 0.9500 . ?
C4 C3 1.377(4) . ?
C4 C5 1.406(4) . ?
C4 H4 0.9500 . ?
C7 C6 1.395(4) . ?
C7 C2 1.400(4) . ?
C12 C13 1.367(4) . ?
C12 C11 1.409(4) . ?
C12 H12 0.9500 . ?
C2 C3 1.405(4) . ?
C2 C1 1.425(4) . ?
C6 C5 1.374(4) . ?
C6 H6 0.9500 . ?
C19 C18 1.376(5) . ?
C19 C20 1.390(5) . ?
C19 H19 0.9500 . ?
C17 C18 1.389(4) . ?
C17 H17 0.9500 . ?
C13 C14 1.407(4) . ?
C13 H13 0.9500 . ?
C1 H1 0.9500 . ?
C11 C16 1.405(4) . ?
C16 N5 1.359(4) . ?
C16 C15 1.398(4) . ?
C14 C15 1.371(4) . ?
C14 H14 0.9500 . ?
C5 H5 0.9500 . ?
C3 H3 0.9500 . ?
C15 H15 0.9500 . ?
N5 H50 0.8800 . ?
C20 H20 0.9500 . ?
C18 H18 0.9500 . ?
N6 C22 1.146(4) . ?
C24 C25 1.368(4) . ?
C24 C23 1.392(4) . ?
C24 H24 0.9500 . ?
C22 C23 1.442(4) . ?
C23 C28 1.384(4) . ?
C28 C27 1.382(4) . ?
C28 H28 0.9500 . ?
C26 C27 1.378(5) . ?
C26 C25 1.383(4) . ?
C26 H26 0.9500 . ?
C25 H25 0.9500 . ?
C27 H27 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Ru1 N4 C10 -46.1(3) . . . . ?
Cl3 Ru1 N4 C10 40.3(2) . . . . ?
Cl1 Ru1 N4 C10 -135.4(2) . . . . ?
Cl2 Ru1 N4 C10 133.1(2) . . . . ?
N3 Ru1 N4 N5 139.7(2) . . . . ?
Cl3 Ru1 N4 N5 -133.91(19) . . . . ?
Cl1 Ru1 N4 N5 50.36(19) . . . . ?
Cl2 Ru1 N4 N5 -41.10(19) . . . . ?
N3 Ru1 N2 C1 -179.6(3) . . . . ?
Cl3 Ru1 N2 C1 93.8(3) . . . . ?
Cl1 Ru1 N2 C1 -90.6(3) . . . . ?
Cl2 Ru1 N2 C1 1.0(3) . . . . ?
N3 Ru1 N2 N1 0.92(18) . . . . ?
Cl3 Ru1 N2 N1 -85.72(18) . . . . ?
Cl1 Ru1 N2 N1 89.89(18) . . . . ?
Cl2 Ru1 N2 N1 -178.46(17) . . . . ?
N2 Ru1 N3 C8 -4.1(2) . . . . ?
N4 Ru1 N3 C8 174.3(2) . . . . ?
Cl3 Ru1 N3 C8 86.0(2) . . . . ?
C1 N2 N1 C8 -177.6(2) . . . . ?
Ru1 N2 N1 C8 2.0(3) . . . . ?
C1 N2 N1 C7 2.4(3) . . . . ?
Ru1 N2 N1 C7 -177.92(18) . . . . ?
N5 N4 C10 C11 0.0(3) . . . . ?
Ru1 N4 C10 C11 -174.87(18) . . . . ?
C17 C9 C21 C20 0.0(5) . . . . ?
C8 C9 C21 C20 -177.4(3) . . . . ?
C8 N1 C7 C6 -3.6(6) . . . . ?
N2 N1 C7 C6 176.3(3) . . . . ?
C8 N1 C7 C2 177.7(3) . . . . ?
N2 N1 C7 C2 -2.4(3) . . . . ?
C6 C7 C2 C3 1.3(4) . . . . ?
N1 C7 C2 C3 -179.8(3) . . . . ?
C6 C7 C2 C1 -177.4(3) . . . . ?
N1 C7 C2 C1 1.5(3) . . . . ?
N1 C7 C6 C5 -179.4(3) . . . . ?
C2 C7 C6 C5 -0.9(4) . . . . ?
Ru1 N3 C8 N1 6.5(3) . . . . ?
Ru1 N3 C8 C9 -170.2(2) . . . . ?
C7 N1 C8 N3 174.4(3) . . . . ?
N2 N1 C8 N3 -5.5(4) . . . . ?
C7 N1 C8 C9 -8.8(5) . . . . ?
N2 N1 C8 C9 171.3(2) . . . . ?
C21 C9 C8 N3 111.4(4) . . . . ?
C17 C9 C8 N3 -66.1(4) . . . . ?
C21 C9 C8 N1 -65.2(4) . . . . ?
C17 C9 C8 N1 117.4(3) . . . . ?
C21 C9 C17 C18 1.7(4) . . . . ?
C8 C9 C17 C18 179.1(3) . . . . ?
C11 C12 C13 C14 0.7(4) . . . . ?
N1 N2 C1 C2 -1.4(3) . . . . ?
Ru1 N2 C1 C2 179.1(2) . . . . ?
C7 C2 C1 N2 0.0(3) . . . . ?
C3 C2 C1 N2 -178.5(3) . . . . ?
C13 C12 C11 C16 -0.3(4) . . . . ?
C13 C12 C11 C10 -179.2(3) . . . . ?
N4 C10 C11 C16 0.3(3) . . . . ?
N4 C10 C11 C12 179.3(3) . . . . ?
C12 C11 C16 N5 -179.7(2) . . . . ?
C10 C11 C16 N5 -0.4(3) . . . . ?
C12 C11 C16 C15 -0.5(4) . . . . ?
C10 C11 C16 C15 178.8(3) . . . . ?
C12 C13 C14 C15 -0.4(5) . . . . ?
C7 C6 C5 C4 -0.4(5) . . . . ?
C3 C4 C5 C6 1.3(5) . . . . ?
C5 C4 C3 C2 -0.9(5) . . . . ?
C7 C2 C3 C4 -0.4(4) . . . . ?
C1 C2 C3 C4 177.8(3) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
N5 C16 C15 C14 179.7(3) . . . . ?
C11 C16 C15 C14 0.8(4) . . . . ?
C10 N4 N5 C16 -0.3(3) . . . . ?
Ru1 N4 N5 C16 175.15(17) . . . . ?
C15 C16 N5 N4 -178.7(3) . . . . ?
C11 C16 N5 N4 0.4(3) . . . . ?
C9 C21 C20 C19 -0.9(5) . . . . ?
C18 C19 C20 C21 0.1(5) . . . . ?
C20 C19 C18 C17 1.5(5) . . . . ?
C9 C17 C18 C19 -2.4(5) . . . . ?
C25 C24 C23 C28 -1.4(4) . . . . ?
C25 C24 C23 C22 175.5(3) . . . . ?
C24 C23 C28 C27 0.8(5) . . . . ?
C22 C23 C28 C27 -176.0(3) . . . . ?
C23 C24 C25 C26 0.3(4) . . . . ?
C27 C26 C25 C24 1.4(4) . . . . ?
C25 C26 C27 C28 -2.0(5) . . . . ?
C23 C28 C27 C26 0.9(5) . . . . ?
