#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:06:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179093 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/55/4305501.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_4305501
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            'C25 H29 Cl3 N9 O Ru'
_chemical_formula_weight         678.99
_chemical_name_systematic
; 
mer,trans-[Trichloridobis(indazole)(kappaN3-N6,N6-
dimethyladenineruthenium(III)] tetrahydrofuran 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                116.63(3)
_cell_angle_beta                 103.45(3)
_cell_angle_gamma                103.08(3)
_cell_formula_units_Z            2
_cell_length_a                   10.690(2)
_cell_length_b                   12.757(3)
_cell_length_c                   12.957(3)
_cell_measurement_temperature    120(2)
_cell_volume                     1420.8(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(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  0.0150
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10774
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_T_max  0.9496
_exptl_absorpt_correction_T_min  0.8451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             690
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5575
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0477P)²+1.2015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0816
_reflns_number_gt                4996
_reflns_number_total             5575
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800506g-file001_2.cif
_cod_data_source_block           BECE069
_cod_original_cell_volume        1420.8(5)
_cod_database_code               4305501
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 0.932072(18) 0.520210(16) 0.739932(16) 0.01983(7) Uani 1 1 d . . .
Cl1 Cl 0.78430(6) 0.42739(5) 0.53186(5) 0.02559(13) Uani 1 1 d . . .
Cl2 Cl 1.07414(6) 0.61698(6) 0.95112(5) 0.02528(13) Uani 1 1 d . . .
Cl3 Cl 1.10530(6) 0.45749(6) 0.67976(6) 0.03003(14) Uani 1 1 d . . .
N1 N 0.6337(2) 0.69538(19) 0.77634(19) 0.0259(4) Uani 1 1 d . . .
C2 C 0.7252(2) 0.6461(2) 0.7489(2) 0.0247(5) Uani 1 1 d . . .
H2 H 0.7524 0.6518 0.6862 0.030 Uiso 1 1 calc R . .
N3 N 0.78539(19) 0.58841(18) 0.79868(17) 0.0207(4) Uani 1 1 d . . .
C4 C 0.7413(2) 0.5865(2) 0.8878(2) 0.0224(5) Uani 1 1 d . . .
C5 C 0.6450(2) 0.6352(2) 0.9260(2) 0.0262(5) Uani 1 1 d . . .
C6 C 0.5866(2) 0.6917(2) 0.8651(2) 0.0274(5) Uani 1 1 d . . .
N7 N 0.6238(2) 0.6157(2) 1.01938(19) 0.0295(5) Uani 1 1 d . . .
C8 C 0.7043(3) 0.5554(2) 1.0330(2) 0.0290(5) Uani 1 1 d . . .
H8 H 0.7115 0.5281 1.0906 0.035 Uiso 1 1 calc R . .
N9 N 0.7767(2) 0.53540(19) 0.95677(18) 0.0257(4) Uani 1 1 d . . .
H9 H 0.8354 0.4966 0.9530 0.031 Uiso 1 1 calc R . .
N10 N 0.4898(2) 0.7401(2) 0.8854(2) 0.0333(5) Uani 1 1 d . . .
C11 C 0.4320(3) 0.7880(3) 0.8111(3) 0.0466(7) Uani 1 1 d . . .
H11A H 0.3623 0.8186 0.8383 0.070 Uiso 1 1 calc R . .
H11B H 0.3880 0.7199 0.7227 0.070 Uiso 1 1 calc R . .
H11C H 0.5064 0.8579 0.8222 0.070 Uiso 1 1 calc R . .
C12 C 0.4387(3) 0.7532(3) 0.9831(3) 0.0437(7) Uani 1 1 d . . .
H12A H 0.3676 0.7897 0.9793 0.066 Uiso 1 1 calc R . .
H12B H 0.5159 0.8090 1.0648 0.066 Uiso 1 1 calc R . .
H12C H 0.3981 0.6696 0.9712 0.066 Uiso 1 1 calc R . .
N13 N 0.8449(2) 0.35028(18) 0.72777(18) 0.0231(4) Uani 1 1 d . . .
N14 N 0.7057(2) 0.28965(19) 0.6884(2) 0.0271(4) Uani 1 1 d . . .
H14 H 0.6423 0.3162 0.6641 0.033 Uiso 1 1 calc R . .
N22 N 1.0213(2) 0.68737(18) 0.74883(18) 0.0230(4) Uani 1 1 d . . .
N23 N 1.0383(2) 0.68800(19) 0.64867(19) 0.0265(4) Uani 1 1 d . . .
H23 H 1.0168 0.6194 0.5760 0.032 Uiso 1 1 calc R . .
C13 C 0.9062(3) 0.2817(2) 0.7550(2) 0.0266(5) Uani 1 1 d . . .
H13 H 1.0038 0.3023 0.7842 0.032 Uiso 1 1 calc R . .
C14 C 0.8060(3) 0.1734(2) 0.7344(2) 0.0277(5) Uani 1 1 d . . .
C15 C 0.8100(3) 0.0729(3) 0.7527(3) 0.0361(6) Uani 1 1 d . . .
H15 H 0.8956 0.0651 0.7815 0.043 Uiso 1 1 calc R . .
C16 C 0.6860(3) -0.0132(3) 0.7275(3) 0.0399(7) Uani 1 1 d . . .
H16 H 0.6865 -0.0805 0.7408 0.048 Uiso 1 1 calc R . .
C17 C 0.5587(3) -0.0040(3) 0.6823(3) 0.0408(7) Uani 1 1 d . . .
H17 H 0.4750 -0.0663 0.6643 0.049 Uiso 1 1 calc R . .
C18 C 0.5515(3) 0.0920(3) 0.6634(3) 0.0383(6) Uani 1 1 d . . .
H18 H 0.4651 0.0977 0.6327 0.046 Uiso 1 1 calc R . .
C19 C 0.6782(3) 0.1820(2) 0.6917(2) 0.0275(5) Uani 1 1 d . . .
C20 C 1.0661(3) 0.8068(2) 0.8403(2) 0.0298(5) Uani 1 1 d . . .
H20 H 1.0670 0.8338 0.9218 0.036 Uiso 1 1 calc R . .
C21 C 1.1126(3) 0.8886(2) 0.7996(2) 0.0294(5) Uani 1 1 d . . .
C22 C 1.1669(3) 1.0207(3) 0.8523(3) 0.0453(7) Uani 1 1 d . . .
H22 H 1.1825 1.0778 0.9368 0.054 Uiso 1 1 calc R . .
C23 C 1.1964(3) 1.0644(3) 0.7783(3) 0.0493(8) Uani 1 1 d . . .
H23A H 1.2315 1.1532 0.8118 0.059 Uiso 1 1 calc R . .
C24 C 1.1758(3) 0.9808(3) 0.6536(3) 0.0433(7) Uani 1 1 d . . .
H24 H 1.1984 1.0150 0.6055 0.052 Uiso 1 1 calc R . .
C25 C 1.1245(3) 0.8522(3) 0.5993(3) 0.0359(6) Uani 1 1 d . . .
H25 H 1.1111 0.7962 0.5152 0.043 Uiso 1 1 calc R . .
C26 C 1.0926(2) 0.8076(2) 0.6750(2) 0.0259(5) Uani 1 1 d . . .
O1 O 0.49390(18) 0.36960(18) 0.64129(17) 0.0343(4) Uani 1 1 d . . .
C27 C 0.3943(3) 0.3369(3) 0.6908(3) 0.0356(6) Uani 1 1 d . . .
H27A H 0.3735 0.4111 0.7410 0.043 Uiso 1 1 calc R . .
H27B H 0.4291 0.3047 0.7437 0.043 Uiso 1 1 calc R . .
C28 C 0.2671(3) 0.2347(3) 0.5759(3) 0.0367(6) Uani 1 1 d . . .
H28A H 0.1818 0.2272 0.5944 0.044 Uiso 1 1 calc R . .
H28B H 0.2765 0.1515 0.5408 0.044 Uiso 1 1 calc R . .
C29 C 0.2663(3) 0.2837(3) 0.4881(3) 0.0327(6) Uani 1 1 d . . .
H29A H 0.2150 0.3411 0.5005 0.039 Uiso 1 1 calc R . .
H29B H 0.2236 0.2128 0.3996 0.039 Uiso 1 1 calc R . .
C30 C 0.4208(3) 0.3552(3) 0.5254(3) 0.0381(6) Uani 1 1 d . . .
H30A H 0.4535 0.3067 0.4605 0.046 Uiso 1 1 calc R . .
H30B H 0.4363 0.4392 0.5352 0.046 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'
O O 0.0106 0.0060 '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
N22 Ru1 N13 178.50(7) . . ?
N22 Ru1 N3 88.45(8) . . ?
N13 Ru1 N3 92.94(8) . . ?
N22 Ru1 Cl3 88.11(6) . . ?
N13 Ru1 Cl3 90.51(6) . . ?
N3 Ru1 Cl3 176.31(5) . . ?
N22 Ru1 Cl1 90.55(7) . . ?
N13 Ru1 Cl1 88.90(7) . . ?
N3 Ru1 Cl1 89.56(6) . . ?
Cl3 Ru1 Cl1 91.80(4) . . ?
N22 Ru1 Cl2 89.17(7) . . ?
N13 Ru1 Cl2 91.44(7) . . ?
N3 Ru1 Cl2 88.19(6) . . ?
Cl3 Ru1 Cl2 90.44(4) . . ?
Cl1 Ru1 Cl2 177.74(2) . . ?
C2 N1 C6 120.7(2) . . ?
N1 C2 N3 128.0(2) . . ?
N1 C2 H2 116.0 . . ?
N3 C2 H2 116.0 . . ?
C2 N3 C4 111.59(19) . . ?
C2 N3 Ru1 120.35(15) . . ?
C4 N3 Ru1 128.03(15) . . ?
N3 C4 N9 128.6(2) . . ?
N3 C4 C5 126.3(2) . . ?
N9 C4 C5 105.0(2) . . ?
C4 C5 N7 110.6(2) . . ?
C4 C5 C6 117.0(2) . . ?
N7 C5 C6 132.3(2) . . ?
N10 C6 N1 117.4(2) . . ?
N10 C6 C5 126.2(2) . . ?
N1 C6 C5 116.4(2) . . ?
C8 N7 C5 103.4(2) . . ?
N7 C8 N9 113.8(2) . . ?
N7 C8 H8 123.1 . . ?
N9 C8 H8 123.1 . . ?
C4 N9 C8 107.2(2) . . ?
C4 N9 H9 126.4 . . ?
C8 N9 H9 126.4 . . ?
C6 N10 C11 120.9(2) . . ?
C6 N10 C12 123.9(2) . . ?
C11 N10 C12 115.2(2) . . ?
N10 C11 H11A 109.5 . . ?
N10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N10 C12 H12A 109.5 . . ?
N10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 N13 N14 107.38(19) . . ?
C13 N13 Ru1 129.62(17) . . ?
N14 N13 Ru1 123.00(15) . . ?
N13 N14 C19 110.4(2) . . ?
N13 N14 H14 124.8 . . ?
C19 N14 H14 124.8 . . ?
C20 N22 N23 107.09(19) . . ?
C20 N22 Ru1 131.12(17) . . ?
N23 N22 Ru1 121.75(15) . . ?
C26 N23 N22 111.1(2) . . ?
C26 N23 H23 124.5 . . ?
N22 N23 H23 124.5 . . ?
N13 C13 C14 110.3(2) . . ?
N13 C13 H13 124.9 . . ?
C14 C13 H13 124.9 . . ?
C19 C14 C15 119.7(2) . . ?
C19 C14 C13 104.9(2) . . ?
C15 C14 C13 135.4(3) . . ?
C16 C15 C14 117.8(3) . . ?
C16 C15 H15 121.1 . . ?
C14 C15 H15 121.1 . . ?
C15 C16 C17 121.5(2) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C18 C17 C16 122.0(3) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C17 C18 C19 116.8(3) . . ?
C17 C18 H18 121.6 . . ?
C19 C18 H18 121.6 . . ?
N14 C19 C14 107.1(2) . . ?
N14 C19 C18 130.7(2) . . ?
C14 C19 C18 122.2(2) . . ?
N22 C20 C21 110.3(2) . . ?
N22 C20 H20 124.9 . . ?
C21 C20 H20 124.9 . . ?
C26 C21 C22 119.2(2) . . ?
C26 C21 C20 104.8(2) . . ?
C22 C21 C20 136.0(3) . . ?
C23 C22 C21 118.1(3) . . ?
C23 C22 H22 120.9 . . ?
C21 C22 H22 120.9 . . ?
C22 C23 C24 121.5(3) . . ?
C22 C23 H23A 119.3 . . ?
C24 C23 H23A 119.3 . . ?
C25 C24 C23 122.2(3) . . ?
C25 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C24 C25 C26 116.2(3) . . ?
C24 C25 H25 121.9 . . ?
C26 C25 H25 121.9 . . ?
N23 C26 C21 106.8(2) . . ?
N23 C26 C25 130.4(2) . . ?
C21 C26 C25 122.8(2) . . ?
C30 O1 C27 108.6(2) . . ?
O1 C27 C28 104.0(2) . . ?
O1 C27 H27A 111.0 . . ?
C28 C27 H27A 111.0 . . ?
O1 C27 H27B 111.0 . . ?
C28 C27 H27B 111.0 . . ?
H27A C27 H27B 109.0 . . ?
C27 C28 C29 101.8(2) . . ?
C27 C28 H28A 111.4 . . ?
C29 C28 H28A 111.4 . . ?
C27 C28 H28B 111.4 . . ?
C29 C28 H28B 111.4 . . ?
H28A C28 H28B 109.3 . . ?
C28 C29 C30 103.4(2) . . ?
C28 C29 H29A 111.1 . . ?
C30 C29 H29A 111.1 . . ?
C28 C29 H29B 111.1 . . ?
C30 C29 H29B 111.1 . . ?
H29A C29 H29B 109.0 . . ?
O1 C30 C29 106.9(2) . . ?
O1 C30 H30A 110.3 . . ?
C29 C30 H30A 110.3 . . ?
O1 C30 H30B 110.3 . . ?
C29 C30 H30B 110.3 . . ?
H30A C30 H30B 108.6 . . ?
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 N22 2.068(2) . ?
Ru1 N13 2.074(2) . ?
Ru1 N3 2.0914(19) . ?
Ru1 Cl3 2.3368(8) . ?
Ru1 Cl1 2.3401(14) . ?
Ru1 Cl2 2.3469(14) . ?
N1 C2 1.311(3) . ?
N1 C6 1.373(3) . ?
C2 N3 1.349(3) . ?
C2 H2 0.9500 . ?
N3 C4 1.352(3) . ?
C4 N9 1.357(3) . ?
C4 C5 1.394(3) . ?
C5 N7 1.396(3) . ?
C5 C6 1.419(4) . ?
C6 N10 1.338(3) . ?
N7 C8 1.309(3) . ?
C8 N9 1.363(3) . ?
C8 H8 0.9500 . ?
N9 H9 0.8800 . ?
N10 C11 1.450(4) . ?
N10 C12 1.451(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
N13 C13 1.323(3) . ?
N13 N14 1.358(3) . ?
N14 C19 1.360(3) . ?
N14 H14 0.8800 . ?
N22 C20 1.320(3) . ?
N22 N23 1.355(3) . ?
N23 C26 1.349(3) . ?
N23 H23 0.8800 . ?
C13 C14 1.413(4) . ?
C13 H13 0.9500 . ?
C14 C19 1.398(4) . ?
C14 C15 1.412(3) . ?
C15 C16 1.374(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.405(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.366(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.405(4) . ?
C18 H18 0.9500 . ?
C20 C21 1.412(4) . ?
C20 H20 0.9500 . ?
C21 C26 1.401(4) . ?
C21 C22 1.409(4) . ?
C22 C23 1.368(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.407(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.367(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.404(3) . ?
C25 H25 0.9500 . ?
O1 C30 1.429(3) . ?
O1 C27 1.441(3) . ?
C27 C28 1.510(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.524(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.531(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
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
C6 N1 C2 N3 -0.4(4) . . . . ?
N1 C2 N3 C4 -0.8(3) . . . . ?
N1 C2 N3 Ru1 -178.95(19) . . . . ?
N22 Ru1 N3 C2 43.90(18) . . . . ?
N13 Ru1 N3 C2 -135.54(18) . . . . ?
Cl1 Ru1 N3 C2 -46.66(17) . . . . ?
Cl2 Ru1 N3 C2 133.12(17) . . . . ?
N22 Ru1 N3 C4 -134.0(2) . . . . ?
N13 Ru1 N3 C4 46.6(2) . . . . ?
Cl1 Ru1 N3 C4 135.49(19) . . . . ?
Cl2 Ru1 N3 C4 -44.74(19) . . . . ?
C2 N3 C4 N9 178.9(2) . . . . ?
Ru1 N3 C4 N9 -3.1(4) . . . . ?
C2 N3 C4 C5 0.7(3) . . . . ?
Ru1 N3 C4 C5 178.68(18) . . . . ?
N3 C4 C5 N7 179.6(2) . . . . ?
N9 C4 C5 N7 1.0(3) . . . . ?
N3 C4 C5 C6 0.5(4) . . . . ?
N9 C4 C5 C6 -178.1(2) . . . . ?
C2 N1 C6 N10 -177.9(2) . . . . ?
C2 N1 C6 C5 1.5(3) . . . . ?
C4 C5 C6 N10 177.8(2) . . . . ?
N7 C5 C6 N10 -1.1(4) . . . . ?
C4 C5 C6 N1 -1.6(3) . . . . ?
N7 C5 C6 N1 179.6(2) . . . . ?
C4 C5 N7 C8 -1.0(3) . . . . ?
C6 C5 N7 C8 178.0(3) . . . . ?
C5 N7 C8 N9 0.6(3) . . . . ?
N3 C4 N9 C8 -179.2(2) . . . . ?
C5 C4 N9 C8 -0.6(3) . . . . ?
N7 C8 N9 C4 0.1(3) . . . . ?
N1 C6 N10 C11 3.3(4) . . . . ?
C5 C6 N10 C11 -176.0(3) . . . . ?
N1 C6 N10 C12 -174.4(2) . . . . ?
C5 C6 N10 C12 6.2(4) . . . . ?
N3 Ru1 N13 C13 -142.9(2) . . . . ?
Cl3 Ru1 N13 C13 35.8(2) . . . . ?
Cl1 Ru1 N13 C13 127.6(2) . . . . ?
Cl2 Ru1 N13 C13 -54.6(2) . . . . ?
N3 Ru1 N13 N14 36.63(18) . . . . ?
Cl3 Ru1 N13 N14 -144.67(17) . . . . ?
Cl1 Ru1 N13 N14 -52.88(17) . . . . ?
Cl2 Ru1 N13 N14 124.88(17) . . . . ?
C13 N13 N14 C19 0.6(3) . . . . ?
Ru1 N13 N14 C19 -178.98(15) . . . . ?
N3 Ru1 N22 C20 53.4(2) . . . . ?
Cl3 Ru1 N22 C20 -125.3(2) . . . . ?
Cl1 Ru1 N22 C20 143.0(2) . . . . ?
Cl2 Ru1 N22 C20 -34.8(2) . . . . ?
N3 Ru1 N22 N23 -123.83(17) . . . . ?
Cl3 Ru1 N22 N23 57.50(17) . . . . ?
Cl1 Ru1 N22 N23 -34.28(17) . . . . ?
Cl2 Ru1 N22 N23 147.96(17) . . . . ?
C20 N22 N23 C26 -0.7(3) . . . . ?
Ru1 N22 N23 C26 177.17(15) . . . . ?
N14 N13 C13 C14 -0.5(3) . . . . ?
Ru1 N13 C13 C14 179.01(15) . . . . ?
N13 C13 C14 C19 0.3(3) . . . . ?
N13 C13 C14 C15 -176.2(3) . . . . ?
C19 C14 C15 C16 -0.1(4) . . . . ?
C13 C14 C15 C16 175.9(3) . . . . ?
C14 C15 C16 C17 1.4(4) . . . . ?
C15 C16 C17 C18 -1.3(5) . . . . ?
C16 C17 C18 C19 -0.1(4) . . . . ?
N13 N14 C19 C14 -0.4(3) . . . . ?
N13 N14 C19 C18 177.9(3) . . . . ?
C15 C14 C19 N14 177.2(2) . . . . ?
C13 C14 C19 N14 0.1(3) . . . . ?
C15 C14 C19 C18 -1.3(4) . . . . ?
C13 C14 C19 C18 -178.4(2) . . . . ?
C17 C18 C19 N14 -176.7(3) . . . . ?
C17 C18 C19 C14 1.4(4) . . . . ?
N23 N22 C20 C21 0.6(3) . . . . ?
Ru1 N22 C20 C21 -176.92(16) . . . . ?
N22 C20 C21 C26 -0.4(3) . . . . ?
N22 C20 C21 C22 178.4(3) . . . . ?
C26 C21 C22 C23 0.8(4) . . . . ?
C20 C21 C22 C23 -177.9(3) . . . . ?
C21 C22 C23 C24 -1.1(5) . . . . ?
C22 C23 C24 C25 0.6(5) . . . . ?
C23 C24 C25 C26 0.2(4) . . . . ?
N22 N23 C26 C21 0.4(3) . . . . ?
N22 N23 C26 C25 -178.6(3) . . . . ?
C22 C21 C26 N23 -179.1(2) . . . . ?
C20 C21 C26 N23 0.0(3) . . . . ?
C22 C21 C26 C25 0.0(4) . . . . ?
C20 C21 C26 C25 179.1(2) . . . . ?
C24 C25 C26 N23 178.3(3) . . . . ?
C24 C25 C26 C21 -0.5(4) . . . . ?
C30 O1 C27 C28 32.7(3) . . . . ?
O1 C27 C28 C29 -39.4(3) . . . . ?
C27 C28 C29 C30 31.4(3) . . . . ?
C27 O1 C30 C29 -12.2(3) . . . . ?
C28 C29 C30 O1 -12.9(3) . . . . ?
