#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:39:36 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179121 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/83/4308350.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_4308350
loop_
_publ_author_name
'Alexander Egger'
'Vladimir B. Arion'
'Erwin Reisner'
'Berta Cebrián-Losantos'
'Sergiu Shova'
'Günter Trettenhahn'
'Bernhard K. Keppler'
_publ_section_title
;
Reactions of Potent Antitumor Complex trans-[RuIIICl4(indazole)2]- with a
DNA-Relevant Nucleobase and Thioethers: Insight into Biological Action
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              122
_journal_page_last               132
_journal_paper_doi               10.1021/ic048967h
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C22 H25 Cl5 N9 O Ru'
_chemical_formula_weight         709.83
_chemical_name_systematic
; 
mer-[Trichlorobis(indazole)(9-methyladenine)ruthenium(III)].CH2Cl2.CH3OH 
;
_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                102.31(3)
_cell_angle_beta                 98.72(3)
_cell_angle_gamma                98.82(3)
_cell_formula_units_Z            2
_cell_length_a                   9.486(2)
_cell_length_b                   11.427(2)
_cell_length_c                   13.972(3)
_cell_measurement_temperature    120(2)
_cell_volume                     1435.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16191
_diffrn_reflns_theta_full        30.48
_diffrn_reflns_theta_max         30.48
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    1.046
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             714
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.376
_refine_diff_density_min         -1.341
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         8631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0362
_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)+(0.0453P)²+1.5957P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0937
_reflns_number_gt                7309
_reflns_number_total             8631
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048967hsi20040730_115801.cif
_cod_data_source_block           Bece025t
_cod_original_cell_volume        1435.3(5)
_cod_database_code               4308350
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 0.800193(18) 0.504600(14) 0.292821(12) 0.01650(5) Uani 1 1 d . . .
Cl1 Cl 0.81404(6) 0.44148(5) 0.12425(4) 0.02319(11) Uani 1 1 d . . .
Cl2 Cl 0.77486(6) 0.56885(5) 0.45924(4) 0.02184(11) Uani 1 1 d . . .
Cl3 Cl 0.89709(6) 0.34077(5) 0.33087(4) 0.02386(11) Uani 1 1 d . . .
Cl4 Cl 0.87952(10) 0.76817(8) 0.04235(7) 0.0538(2) Uani 1 1 d . . .
Cl5 Cl 0.72719(13) 0.54068(11) -0.10062(9) 0.0840(4) Uani 1 1 d . . .
N1 N 0.8651(2) 0.98339(16) 0.38256(14) 0.0210(4) Uani 1 1 d . . .
C2 C 0.7867(2) 1.02098(19) 0.31139(17) 0.0228(4) Uani 1 1 d . . .
H2 H 0.8010 1.1049 0.3183 0.027 Uiso 1 1 calc R . .
N3 N 0.6903(2) 0.95338(16) 0.23164(14) 0.0209(4) Uani 1 1 d . . .
C4 C 0.6799(2) 0.83387(18) 0.22767(15) 0.0173(4) Uani 1 1 d . . .
C5 C 0.7565(2) 0.78095(18) 0.29416(15) 0.0166(4) Uani 1 1 d . . .
C6 C 0.8516(2) 0.86227(18) 0.37856(15) 0.0181(4) Uani 1 1 d . . .
N7 N 0.71463(19) 0.65369(15) 0.25948(13) 0.0175(3) Uani 1 1 d . . .
C8 C 0.6153(2) 0.63593(19) 0.17798(16) 0.0210(4) Uani 1 1 d . . .
H8 H 0.5678 0.5590 0.1399 0.025 Uiso 1 1 calc R . .
N9 N 0.5898(2) 0.74085(16) 0.15560(13) 0.0191(3) Uani 1 1 d . . .
N10 N 0.9284(2) 0.83082(17) 0.45331(14) 0.0247(4) Uani 1 1 d . . .
H10A H 0.9838 0.8862 0.5016 0.030 Uiso 1 1 calc R . .
H10B H 0.9228 0.7550 0.4535 0.030 Uiso 1 1 calc R . .
C11 C 0.4913(3) 0.7547(2) 0.06923(18) 0.0295(5) Uani 1 1 d . . .
H11A H 0.4951 0.8399 0.0724 0.044 Uiso 1 1 calc R . .
H11B H 0.3939 0.7167 0.0696 0.044 Uiso 1 1 calc R . .
H11C H 0.5202 0.7167 0.0091 0.044 Uiso 1 1 calc R . .
N12 N 0.59427(19) 0.39721(15) 0.26525(13) 0.0176(3) Uani 1 1 d . . .
N13 N 0.56254(19) 0.28369(15) 0.20240(13) 0.0180(3) Uani 1 1 d . . .
H13 H 0.6177 0.2549 0.1635 0.022 Uiso 1 1 calc R . .
C14 C 0.4826(2) 0.4099(2) 0.31086(17) 0.0258(5) Uani 1 1 d . . .
H14 H 0.4755 0.4798 0.3567 0.031 Uiso 1 1 calc R . .
C15 C 0.3758(2) 0.3013(2) 0.27959(17) 0.0255(5) Uani 1 1 d . . .
C16 C 0.2400(3) 0.2615(3) 0.3028(2) 0.0422(7) Uani 1 1 d . . .
H16 H 0.2007 0.3127 0.3483 0.051 Uiso 1 1 calc R . .
C17 C 0.1674(3) 0.1449(3) 0.2562(2) 0.0425(7) Uani 1 1 d . . .
H17 H 0.0788 0.1160 0.2719 0.051 Uiso 1 1 calc R . .
C18 C 0.2241(3) 0.0678(2) 0.1849(2) 0.0316(5) Uani 1 1 d . . .
H18 H 0.1706 -0.0099 0.1541 0.038 Uiso 1 1 calc R . .
C19 C 0.3559(2) 0.1038(2) 0.15938(18) 0.0244(4) Uani 1 1 d . . .
H19 H 0.3926 0.0530 0.1120 0.029 Uiso 1 1 calc R . .
C20 C 0.4317(2) 0.22244(19) 0.20975(16) 0.0187(4) Uani 1 1 d . . .
N21 N 1.0089(2) 0.60627(17) 0.32221(14) 0.0207(4) Uani 1 1 d . . .
N22 N 1.1056(2) 0.60970(17) 0.40561(15) 0.0247(4) Uani 1 1 d . . .
H22 H 1.0894 0.5675 0.4483 0.030 Uiso 1 1 calc R . .
C23 C 1.0719(3) 0.6831(2) 0.27539(17) 0.0237(4) Uani 1 1 d . . .
H23 H 1.0294 0.6979 0.2158 0.028 Uiso 1 1 calc R . .
C24 C 1.2136(3) 0.7393(2) 0.32953(17) 0.0239(4) Uani 1 1 d . . .
C25 C 1.3267(3) 0.8291(2) 0.3194(2) 0.0315(5) Uani 1 1 d . . .
H25 H 1.3172 0.8648 0.2654 0.038 Uiso 1 1 calc R . .
C26 C 1.4510(3) 0.8624(2) 0.3914(2) 0.0342(6) Uani 1 1 d . . .
H26 H 1.5260 0.9221 0.3861 0.041 Uiso 1 1 calc R . .
C27 C 1.4675(3) 0.8084(3) 0.4726(2) 0.0350(6) Uani 1 1 d . . .
H27 H 1.5543 0.8318 0.5188 0.042 Uiso 1 1 calc R . .
C28 C 1.3589(3) 0.7217(2) 0.4861(2) 0.0335(6) Uani 1 1 d . . .
H28 H 1.3693 0.6871 0.5407 0.040 Uiso 1 1 calc R . .
C29 C 1.2312(2) 0.6887(2) 0.41235(18) 0.0247(5) Uani 1 1 d . . .
C30 C 0.8807(5) 0.6527(5) -0.0602(4) 0.112(3) Uani 1 1 d . . .
H30A H 0.8969 0.6895 -0.1151 0.135 Uiso 1 1 calc R . .
H30B H 0.9628 0.6144 -0.0443 0.135 Uiso 1 1 calc R . .
C31 C 0.8196(3) 0.1147(2) 0.0709(2) 0.0294(5) Uani 1 1 d . . .
H31A H 0.8263 0.1571 0.0189 0.044 Uiso 1 1 calc R . .
H31B H 0.8450 0.0362 0.0510 0.044 Uiso 1 1 calc R . .
H31C H 0.8851 0.1613 0.1309 0.044 Uiso 1 1 calc R . .
O1 O 0.67528(18) 0.09947(15) 0.08864(12) 0.0235(3) Uani 1 1 d . . .
H1 H 0.6673 0.0568 0.1286 0.035 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'
O O 0.0106 0.0060 '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
N21 Ru1 N12 177.75(7) . . ?
N21 Ru1 N7 90.46(7) . . ?
N12 Ru1 N7 91.78(7) . . ?
N21 Ru1 Cl3 89.02(6) . . ?
N12 Ru1 Cl3 88.75(5) . . ?
N7 Ru1 Cl3 179.41(5) . . ?
N21 Ru1 Cl1 90.05(7) . . ?
N12 Ru1 Cl1 90.24(6) . . ?
N7 Ru1 Cl1 88.36(6) . . ?
Cl3 Ru1 Cl1 91.91(3) . . ?
N21 Ru1 Cl2 92.02(7) . . ?
N12 Ru1 Cl2 87.75(6) . . ?
N7 Ru1 Cl2 89.83(6) . . ?
Cl3 Ru1 Cl2 89.91(3) . . ?
Cl1 Ru1 Cl2 177.26(2) . . ?
C2 N1 C6 120.00(18) . . ?
N3 C2 N1 128.24(19) . . ?
N3 C2 H2 115.9 . . ?
N1 C2 H2 115.9 . . ?
C2 N3 C4 111.14(18) . . ?
N3 C4 N9 125.53(19) . . ?
N3 C4 C5 127.27(19) . . ?
N9 C4 C5 107.20(17) . . ?
C4 C5 N7 107.96(17) . . ?
C4 C5 C6 116.50(18) . . ?
N7 C5 C6 135.52(19) . . ?
N10 C6 N1 117.18(18) . . ?
N10 C6 C5 126.09(19) . . ?
N1 C6 C5 116.72(18) . . ?
C8 N7 C5 105.22(17) . . ?
C8 N7 Ru1 119.25(14) . . ?
C5 N7 Ru1 134.30(14) . . ?
N7 C8 N9 113.05(18) . . ?
N7 C8 H8 123.5 . . ?
N9 C8 H8 123.5 . . ?
C8 N9 C4 106.54(17) . . ?
C8 N9 C11 127.52(19) . . ?
C4 N9 C11 125.88(18) . . ?
C6 N10 H10A 120.0 . . ?
C6 N10 H10B 120.0 . . ?
H10A N10 H10B 120.0 . . ?
N9 C11 H11A 109.5 . . ?
N9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 N12 N13 107.39(18) . . ?
C14 N12 Ru1 130.70(15) . . ?
N13 N12 Ru1 121.05(14) . . ?
C20 N13 N12 110.52(18) . . ?
C20 N13 H13 124.7 . . ?
N12 N13 H13 124.7 . . ?
N12 C14 C15 110.1(2) . . ?
N12 C14 H14 124.9 . . ?
C15 C14 H14 124.9 . . ?
C20 C15 C16 119.7(2) . . ?
C20 C15 C14 104.9(2) . . ?
C16 C15 C14 135.4(2) . . ?
C17 C16 C15 117.9(3) . . ?
C17 C16 H16 121.0 . . ?
C15 C16 H16 121.0 . . ?
C16 C17 C18 121.5(2) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C19 C18 C17 122.3(2) . . ?
C19 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C18 C19 C20 115.8(2) . . ?
C18 C19 H19 122.1 . . ?
C20 C19 H19 122.1 . . ?
N13 C20 C15 107.07(19) . . ?
N13 C20 C19 130.2(2) . . ?
C15 C20 C19 122.7(2) . . ?
C23 N21 N22 107.22(18) . . ?
C23 N21 Ru1 131.17(15) . . ?
N22 N21 Ru1 121.42(15) . . ?
C29 N22 N21 110.81(19) . . ?
C29 N22 H22 124.6 . . ?
N21 N22 H22 124.6 . . ?
N21 C23 C24 110.1(2) . . ?
N21 C23 H23 125.0 . . ?
C24 C23 H23 125.0 . . ?
C29 C24 C25 119.2(2) . . ?
C29 C24 C23 104.9(2) . . ?
C25 C24 C23 135.8(2) . . ?
C26 C25 C24 118.2(2) . . ?
C26 C25 H25 120.9 . . ?
C24 C25 H25 120.9 . . ?
C25 C26 C27 121.5(2) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C28 C27 C26 122.1(2) . . ?
C28 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C27 C28 C29 116.0(2) . . ?
C27 C28 H28 122.0 . . ?
C29 C28 H28 122.0 . . ?
N22 C29 C24 106.9(2) . . ?
N22 C29 C28 130.2(2) . . ?
C24 C29 C28 122.9(2) . . ?
Cl5 C30 Cl4 116.4(3) . . ?
Cl5 C30 H30A 108.2 . . ?
Cl4 C30 H30A 108.2 . . ?
Cl5 C30 H30B 108.2 . . ?
Cl4 C30 H30B 108.2 . . ?
H30A C30 H30B 107.3 . . ?
O1 C31 H31A 109.5 . . ?
O1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C31 O1 H1 109.5 . . ?
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 N21 2.069(2) . ?
Ru1 N12 2.0748(19) . ?
Ru1 N7 2.1039(17) . ?
Ru1 Cl3 2.3315(8) . ?
Ru1 Cl1 2.3416(8) . ?
Ru1 Cl2 2.3450(8) . ?
Cl4 C30 1.732(4) . ?
Cl5 C30 1.717(4) . ?
N1 C2 1.335(3) . ?
N1 C6 1.358(3) . ?
C2 N3 1.335(3) . ?
C2 H2 0.9300 . ?
N3 C4 1.343(3) . ?
C4 N9 1.370(3) . ?
C4 C5 1.388(3) . ?
C5 N7 1.404(3) . ?
C5 C6 1.422(3) . ?
C6 N10 1.327(3) . ?
N7 C8 1.320(3) . ?
C8 N9 1.349(3) . ?
C8 H8 0.9300 . ?
N9 C11 1.463(3) . ?
N10 H10A 0.8600 . ?
N10 H10B 0.8600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
N12 C14 1.327(3) . ?
N12 N13 1.363(2) . ?
N13 C20 1.358(3) . ?
N13 H13 0.8600 . ?
C14 C15 1.416(3) . ?
C14 H14 0.9300 . ?
C15 C20 1.405(3) . ?
C15 C16 1.407(4) . ?
C16 C17 1.375(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.410(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.379(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.411(3) . ?
C19 H19 0.9300 . ?
N21 C23 1.326(3) . ?
N21 N22 1.359(3) . ?
N22 C29 1.358(3) . ?
N22 H22 0.8600 . ?
C23 C24 1.418(3) . ?
C23 H23 0.9300 . ?
C24 C29 1.399(3) . ?
C24 C25 1.413(3) . ?
C25 C26 1.374(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.403(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.380(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.410(3) . ?
C28 H28 0.9300 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 O1 1.419(3) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
O1 H1 0.8200 . ?
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 0.2(4) . . . . ?
N1 C2 N3 C4 -1.2(4) . . . . ?
C2 N3 C4 N9 179.4(2) . . . . ?
C2 N3 C4 C5 -0.7(3) . . . . ?
N3 C4 C5 N7 -178.1(2) . . . . ?
N9 C4 C5 N7 1.8(2) . . . . ?
N3 C4 C5 C6 3.3(3) . . . . ?
N9 C4 C5 C6 -176.78(19) . . . . ?
C2 N1 C6 N10 -177.6(2) . . . . ?
C2 N1 C6 C5 2.6(3) . . . . ?
C4 C5 C6 N10 176.2(2) . . . . ?
N7 C5 C6 N10 -1.9(4) . . . . ?
C4 C5 C6 N1 -4.1(3) . . . . ?
N7 C5 C6 N1 177.8(2) . . . . ?
C4 C5 N7 C8 -1.6(2) . . . . ?
C6 C5 N7 C8 176.6(3) . . . . ?
C4 C5 N7 Ru1 165.07(16) . . . . ?
C6 C5 N7 Ru1 -16.7(4) . . . . ?
N21 Ru1 N7 C8 133.10(18) . . . . ?
N12 Ru1 N7 C8 -47.14(18) . . . . ?
Cl3 Ru1 N7 C8 161(5) . . . . ?
Cl1 Ru1 N7 C8 43.06(17) . . . . ?
Cl2 Ru1 N7 C8 -134.88(17) . . . . ?
N21 Ru1 N7 C5 -32.1(2) . . . . ?
N12 Ru1 N7 C5 147.6(2) . . . . ?
Cl3 Ru1 N7 C5 -5(6) . . . . ?
Cl1 Ru1 N7 C5 -122.2(2) . . . . ?
Cl2 Ru1 N7 C5 59.9(2) . . . . ?
C5 N7 C8 N9 0.8(3) . . . . ?
Ru1 N7 C8 N9 -168.30(15) . . . . ?
N7 C8 N9 C4 0.3(3) . . . . ?
N7 C8 N9 C11 177.6(2) . . . . ?
N3 C4 N9 C8 178.6(2) . . . . ?
C5 C4 N9 C8 -1.3(2) . . . . ?
N3 C4 N9 C11 1.3(4) . . . . ?
C5 C4 N9 C11 -178.7(2) . . . . ?
N21 Ru1 N12 C14 110.6(18) . . . . ?
N7 Ru1 N12 C14 -63.4(2) . . . . ?
Cl3 Ru1 N12 C14 116.3(2) . . . . ?
Cl1 Ru1 N12 C14 -151.8(2) . . . . ?
Cl2 Ru1 N12 C14 26.3(2) . . . . ?
N21 Ru1 N12 N13 -57.4(19) . . . . ?
N7 Ru1 N12 N13 128.61(15) . . . . ?
Cl3 Ru1 N12 N13 -51.67(15) . . . . ?
Cl1 Ru1 N12 N13 40.24(15) . . . . ?
Cl2 Ru1 N12 N13 -141.63(15) . . . . ?
C14 N12 N13 C20 -1.5(2) . . . . ?
Ru1 N12 N13 C20 168.93(14) . . . . ?
N13 N12 C14 C15 1.5(3) . . . . ?
Ru1 N12 C14 C15 -167.70(16) . . . . ?
N12 C14 C15 C20 -0.9(3) . . . . ?
N12 C14 C15 C16 178.8(3) . . . . ?
C20 C15 C16 C17 0.7(4) . . . . ?
C14 C15 C16 C17 -179.0(3) . . . . ?
C15 C16 C17 C18 -1.9(5) . . . . ?
C16 C17 C18 C19 1.3(5) . . . . ?
C17 C18 C19 C20 0.5(4) . . . . ?
N12 N13 C20 C15 0.9(2) . . . . ?
N12 N13 C20 C19 179.9(2) . . . . ?
C16 C15 C20 N13 -179.8(2) . . . . ?
C14 C15 C20 N13 0.0(3) . . . . ?
C16 C15 C20 C19 1.1(4) . . . . ?
C14 C15 C20 C19 -179.1(2) . . . . ?
C18 C19 C20 N13 179.4(2) . . . . ?
C18 C19 C20 C15 -1.7(3) . . . . ?
N12 Ru1 N21 C23 144.3(18) . . . . ?
N7 Ru1 N21 C23 -41.7(2) . . . . ?
Cl3 Ru1 N21 C23 138.6(2) . . . . ?
Cl1 Ru1 N21 C23 46.7(2) . . . . ?
Cl2 Ru1 N21 C23 -131.5(2) . . . . ?
N12 Ru1 N21 N22 -41.3(19) . . . . ?
N7 Ru1 N21 N22 132.71(17) . . . . ?
Cl3 Ru1 N21 N22 -47.01(17) . . . . ?
Cl1 Ru1 N21 N22 -138.93(16) . . . . ?
Cl2 Ru1 N21 N22 42.86(17) . . . . ?
C23 N21 N22 C29 -0.1(3) . . . . ?
Ru1 N21 N22 C29 -175.69(16) . . . . ?
N22 N21 C23 C24 -0.4(3) . . . . ?
Ru1 N21 C23 C24 174.63(16) . . . . ?
N21 C23 C24 C29 0.7(3) . . . . ?
N21 C23 C24 C25 -177.1(3) . . . . ?
C29 C24 C25 C26 0.7(4) . . . . ?
C23 C24 C25 C26 178.3(3) . . . . ?
C24 C25 C26 C27 0.7(4) . . . . ?
C25 C26 C27 C28 -1.7(5) . . . . ?
C26 C27 C28 C29 1.2(4) . . . . ?
N21 N22 C29 C24 0.5(3) . . . . ?
N21 N22 C29 C28 179.2(3) . . . . ?
C25 C24 C29 N22 177.5(2) . . . . ?
C23 C24 C29 N22 -0.7(3) . . . . ?
C25 C24 C29 C28 -1.3(4) . . . . ?
C23 C24 C29 C28 -179.5(2) . . . . ?
C27 C28 C29 N22 -178.2(3) . . . . ?
C27 C28 C29 C24 0.3(4) . . . . ?
