#------------------------------------------------------------------------------
#$Date: 2022-05-07 04:46:28 +0300 (Sat, 07 May 2022) $
#$Revision: 275187 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/25/2022599.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2022599
loop_
_publ_author_name
'Takase, Tsugiko'
'Yamanaka, Takashi'
'Tamura, Chihiro'
'Oyama, Dai'
_publ_section_title
;
 Isolation and structural comparison of RuII-dnp complexes [dnp =
 2,6-bis(1,8-naphthyridin-2-yl)pyridine] with axially or equatorially
 coordinating NCS ligands
;
_journal_coeditor_code           WM5641
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989022004443
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          '[Ru (N C S) (C21 H13 N5) (C5 H5 N)2] N C S'
_chemical_formula_moiety         'C33 H23 N9 Ru S2 +, N C S -'
_chemical_formula_sum            'C33 H23 N9 Ru S2'
_chemical_formula_weight         710.79
_chemical_name_systematic
;trans-[2,6-Bis(1,8-naphthyridin-2-yl)pyridine-κ³'N,N',N'']bis(pyridine-κN)(thiocyanato-κN)ruthenium(II)
thiocyanate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 108.535(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.6556(10)
_cell_length_b                   14.0986(7)
_cell_length_c                   17.4421(14)
_cell_measurement_reflns_used    7649
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      3.14
_cell_volume                     2950.7(4)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2015)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2015)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2015)
;
_computing_molecular_graphics
;
Mercury (Macrae et al.,  2020), ORTEP-3 for Windows (Farrugia,
2012)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2019), PLATON (Spek, 2020) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare et al.,  1993)
;
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 28.626
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30135
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.141
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(REQAB; Rigaku, 1998)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1440.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.13
_refine_diff_density_min         -0.81
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6758
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0451P)²+2.9803P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                6058
_reflns_number_total             6758
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            wm5641sup1.cif
_cod_data_source_block           II
_cod_database_code               2022599
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru1 0.73332(2) 0.38197(2) 0.79490(2) 0.01220(7) Uani d 1 . .
S S1 0.39862(5) 0.39265(5) 0.87218(4) 0.02286(14) Uani d 1 . .
S S2 1.08750(7) 0.12965(7) 0.89031(6) 0.0466(2) Uani d 1 . .
N N1 0.70294(18) 0.38857(15) 0.98054(13) 0.0213(4) Uani d 1 . .
N N2 0.83872(16) 0.38102(13) 0.91797(12) 0.0155(4) Uani d 1 . .
N N3 0.88229(16) 0.37934(13) 0.78244(13) 0.0161(4) Uani d 1 . .
N N4 0.69378(17) 0.37739(13) 0.66605(12) 0.0155(4) Uani d 1 . .
N N5 0.50056(17) 0.38259(15) 0.62868(13) 0.0195(4) Uani d 1 . .
N N6 0.73064(15) 0.52961(14) 0.79703(11) 0.0144(4) Uani d 1 . .
N N7 0.71689(16) 0.23463(14) 0.79725(11) 0.0148(4) Uani d 1 . .
N N8 0.57797(16) 0.38875(13) 0.81029(12) 0.0150(4) Uani d 1 . .
N N9 1.1118(3) 0.1261(2) 1.0511(3) 0.0605(10) Uani d 1 . .
C C1 0.6735(2) 0.38898(19) 1.04670(16) 0.0250(6) Uani d 1 . .
H H1 0.596645 0.395157 1.040937 0.030 Uiso calc 1 . .
C C2 0.7502(2) 0.38073(18) 1.12584(16) 0.0257(6) Uani d 1 . .
H H2 0.725046 0.381745 1.171672 0.031 Uiso calc 1 . .
C C3 0.8603(2) 0.37134(19) 1.13490(16) 0.0263(6) Uani d 1 . .
H H3 0.913218 0.365204 1.187311 0.032 Uiso calc 1 . .
C C4 0.8955(2) 0.37077(18) 1.06568(16) 0.0222(5) Uani d 1 . .
C C5 0.8121(2) 0.37965(16) 0.98896(15) 0.0170(5) Uani d 1 . .
C C6 1.0075(2) 0.3633(2) 1.06873(17) 0.0302(6) Uani d 1 . .
H H4 1.064516 0.355198 1.119123 0.036 Uiso calc 1 . .
C C7 1.0338(2) 0.3677(2) 0.99887(17) 0.0287(6) Uani d 1 . .
H H5 1.109374 0.363961 1.000289 0.034 Uiso calc 1 . .
C C8 0.9484(2) 0.37788(17) 0.92474(16) 0.0192(5) Uani d 1 . .
C C9 0.9741(2) 0.38180(16) 0.84863(16) 0.0189(5) Uani d 1 . .
C C10 1.0804(2) 0.38683(18) 0.84086(17) 0.0236(5) Uani d 1 . .
H H6 1.144589 0.388480 0.887533 0.028 Uiso calc 1 . .
C C11 1.0912(2) 0.38939(18) 0.76456(18) 0.0257(6) Uani d 1 . .
H H7 1.162986 0.394404 0.758536 0.031 Uiso calc 1 . .
C C12 0.9974(2) 0.38464(18) 0.69684(17) 0.0236(5) Uani d 1 . .
H H8 1.004151 0.385025 0.644116 0.028 Uiso calc 1 . .
C C13 0.8932(2) 0.37929(16) 0.70748(15) 0.0181(5) Uani d 1 . .
C C14 0.7866(2) 0.37476(16) 0.64229(16) 0.0192(5) Uani d 1 . .
C C15 0.7840(2) 0.3661(2) 0.56132(16) 0.0258(6) Uani d 1 . .
H H9 0.851351 0.365671 0.548224 0.031 Uiso calc 1 . .
C C16 0.6846(2) 0.3583(2) 0.50232(16) 0.0284(6) Uani d 1 . .
H H10 0.681492 0.349725 0.447630 0.034 Uiso calc 1 . .
C C17 0.5856(2) 0.36317(19) 0.52286(15) 0.0228(5) Uani d 1 . .
C C18 0.5922(2) 0.37458(16) 0.60530(15) 0.0176(5) Uani d 1 . .
C C19 0.4790(2) 0.3594(2) 0.46440(16) 0.0307(6) Uani d 1 . .
H H11 0.471574 0.350438 0.408944 0.037 Uiso calc 1 . .
C C20 0.3871(2) 0.3686(2) 0.48793(16) 0.0288(6) Uani d 1 . .
H H12 0.314452 0.367060 0.449543 0.035 Uiso calc 1 . .
C C21 0.4027(2) 0.38040(18) 0.57117(16) 0.0225(5) Uani d 1 . .
H H13 0.338013 0.387331 0.587133 0.027 Uiso calc 1 . .
C C22 0.69873(19) 0.57334(17) 0.85510(15) 0.0179(5) Uani d 1 . .
H H14 0.684341 0.535624 0.895819 0.022 Uiso calc 1 . .
C C23 0.6862(2) 0.67017(18) 0.85773(16) 0.0228(5) Uani d 1 . .
H H15 0.664358 0.698350 0.899817 0.027 Uiso calc 1 . .
C C24 0.7058(2) 0.72600(18) 0.79841(16) 0.0254(6) Uani d 1 . .
H H16 0.696320 0.792839 0.798536 0.030 Uiso calc 1 . .
C C25 0.7396(2) 0.68249(18) 0.73875(16) 0.0239(5) Uani d 1 . .
H H17 0.754158 0.719108 0.697497 0.029 Uiso calc 1 . .
C C26 0.7518(2) 0.58469(18) 0.74030(15) 0.0189(5) Uani d 1 . .
H H18 0.775997 0.555269 0.699798 0.023 Uiso calc 1 . .
C C27 0.8032(2) 0.17690(17) 0.83344(14) 0.0174(5) Uani d 1 . .
H H19 0.875293 0.203965 0.855670 0.021 Uiso calc 1 . .
C C28 0.7914(2) 0.07944(18) 0.83963(15) 0.0206(5) Uani d 1 . .
H H20 0.854209 0.040994 0.865668 0.025 Uiso calc 1 . .
C C29 0.6872(2) 0.03930(18) 0.80747(16) 0.0236(5) Uani d 1 . .
H H21 0.677155 -0.027208 0.810502 0.028 Uiso calc 1 . .
C C30 0.5974(2) 0.09807(18) 0.77057(16) 0.0215(5) Uani d 1 . .
H H22 0.524601 0.072233 0.748726 0.026 Uiso calc 1 . .
C C31 0.6145(2) 0.19431(17) 0.76586(15) 0.0183(5) Uani d 1 . .
H H23 0.552640 0.233747 0.739781 0.022 Uiso calc 1 . .
C C32 0.50337(19) 0.38985(16) 0.83534(14) 0.0156(4) Uani d 1 . .
C C33 1.1013(3) 0.1275(2) 0.9913(3) 0.0385(8) Uani d 1 . .
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 Ru1 N8 . . 178.11(8) ?
N3 Ru1 N6 . . 92.43(7) ?
N8 Ru1 N6 . . 85.99(7) ?
N3 Ru1 N7 . . 95.07(7) ?
N8 Ru1 N7 . . 86.49(7) ?
N6 Ru1 N7 . . 172.39(7) ?
N3 Ru1 N2 . . 78.26(8) ?
N8 Ru1 N2 . . 100.68(8) ?
N6 Ru1 N2 . . 89.82(7) ?
N7 Ru1 N2 . . 90.47(7) ?
N3 Ru1 N4 . . 78.22(8) ?
N8 Ru1 N4 . . 102.88(8) ?
N6 Ru1 N4 . . 92.82(7) ?
N7 Ru1 N4 . . 89.95(7) ?
N2 Ru1 N4 . . 156.42(8) ?
C1 N1 C5 . . 118.0(2) ?
C8 N2 C5 . . 117.1(2) ?
C8 N2 Ru1 . . 112.50(16) ?
C5 N2 Ru1 . . 130.37(16) ?
C9 N3 C13 . . 119.9(2) ?
C9 N3 Ru1 . . 119.92(17) ?
C13 N3 Ru1 . . 120.09(16) ?
C14 N4 C18 . . 116.5(2) ?
C14 N4 Ru1 . . 112.51(16) ?
C18 N4 Ru1 . . 130.93(16) ?
C21 N5 C18 . . 117.1(2) ?
C26 N6 C22 . . 117.6(2) ?
C26 N6 Ru1 . . 123.63(16) ?
C22 N6 Ru1 . . 118.65(16) ?
C27 N7 C31 . . 117.6(2) ?
C27 N7 Ru1 . . 122.59(16) ?
C31 N7 Ru1 . . 119.71(16) ?
C32 N8 Ru1 . . 166.03(19) ?
N1 C1 C2 . . 123.7(3) ?
N1 C1 H1 . . 118.1 ?
C2 C1 H1 . . 118.1 ?
C3 C2 C1 . . 118.7(3) ?
C3 C2 H2 . . 120.6 ?
C1 C2 H2 . . 120.6 ?
C2 C3 C4 . . 119.4(2) ?
C2 C3 H3 . . 120.3 ?
C4 C3 H3 . . 120.3 ?
C6 C4 C3 . . 123.8(2) ?
C6 C4 C5 . . 118.7(2) ?
C3 C4 C5 . . 117.6(2) ?
N1 C5 N2 . . 115.7(2) ?
N1 C5 C4 . . 122.6(2) ?
N2 C5 C4 . . 121.7(2) ?
C7 C6 C4 . . 119.5(2) ?
C7 C6 H4 . . 120.2 ?
C4 C6 H4 . . 120.2 ?
C6 C7 C8 . . 119.5(2) ?
C6 C7 H5 . . 120.3 ?
C8 C7 H5 . . 120.3 ?
N2 C8 C7 . . 123.4(2) ?
N2 C8 C9 . . 115.9(2) ?
C7 C8 C9 . . 120.7(2) ?
N3 C9 C10 . . 120.7(2) ?
N3 C9 C8 . . 113.2(2) ?
C10 C9 C8 . . 126.1(2) ?
C11 C10 C9 . . 119.2(2) ?
C11 C10 H6 . . 120.4 ?
C9 C10 H6 . . 120.4 ?
C10 C11 C12 . . 120.1(2) ?
C10 C11 H7 . . 120.0 ?
C12 C11 H7 . . 120.0 ?
C11 C12 C13 . . 118.7(2) ?
C11 C12 H8 . . 120.6 ?
C13 C12 H8 . . 120.6 ?
N3 C13 C12 . . 121.3(2) ?
N3 C13 C14 . . 113.4(2) ?
C12 C13 C14 . . 125.3(2) ?
N4 C14 C15 . . 124.0(2) ?
N4 C14 C13 . . 115.6(2) ?
C15 C14 C13 . . 120.3(2) ?
C16 C15 C14 . . 119.3(2) ?
C16 C15 H9 . . 120.3 ?
C14 C15 H9 . . 120.3 ?
C15 C16 C17 . . 119.3(2) ?
C15 C16 H10 . . 120.4 ?
C17 C16 H10 . . 120.4 ?
C16 C17 C19 . . 122.5(2) ?
C16 C17 C18 . . 119.4(2) ?
C19 C17 C18 . . 118.1(2) ?
N5 C18 N4 . . 116.4(2) ?
N5 C18 C17 . . 122.3(2) ?
N4 C18 C17 . . 121.3(2) ?
C20 C19 C17 . . 119.5(2) ?
C20 C19 H11 . . 120.2 ?
C17 C19 H11 . . 120.2 ?
C19 C20 C21 . . 118.0(3) ?
C19 C20 H12 . . 121.0 ?
C21 C20 H12 . . 121.0 ?
N5 C21 C20 . . 125.0(2) ?
N5 C21 H13 . . 117.5 ?
C20 C21 H13 . . 117.5 ?
N6 C22 C23 . . 122.8(2) ?
N6 C22 H14 . . 118.6 ?
C23 C22 H14 . . 118.6 ?
C22 C23 C24 . . 119.3(2) ?
C22 C23 H15 . . 120.3 ?
C24 C23 H15 . . 120.3 ?
C23 C24 C25 . . 118.7(2) ?
C23 C24 H16 . . 120.6 ?
C25 C24 H16 . . 120.6 ?
C26 C25 C24 . . 118.9(2) ?
C26 C25 H17 . . 120.5 ?
C24 C25 H17 . . 120.5 ?
N6 C26 C25 . . 122.6(2) ?
N6 C26 H18 . . 118.7 ?
C25 C26 H18 . . 118.7 ?
N7 C27 C28 . . 122.8(2) ?
N7 C27 H19 . . 118.6 ?
C28 C27 H19 . . 118.6 ?
C29 C28 C27 . . 119.1(2) ?
C29 C28 H20 . . 120.4 ?
C27 C28 H20 . . 120.4 ?
C28 C29 C30 . . 118.7(2) ?
C28 C29 H21 . . 120.7 ?
C30 C29 H21 . . 120.7 ?
C31 C30 C29 . . 119.5(2) ?
C31 C30 H22 . . 120.2 ?
C29 C30 H22 . . 120.2 ?
N7 C31 C30 . . 122.3(2) ?
N7 C31 H23 . . 118.9 ?
C30 C31 H23 . . 118.9 ?
N8 C32 S1 . . 179.0(2) ?
N9 C33 S2 . . 178.4(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 N3 . 1.966(2) ?
Ru1 N8 . 2.069(2) ?
Ru1 N6 . 2.0824(19) ?
Ru1 N7 . 2.0893(19) ?
Ru1 N2 . 2.137(2) ?
Ru1 N4 . 2.142(2) ?
S1 C32 . 1.647(2) ?
S2 C33 . 1.715(4) ?
N1 C1 . 1.320(3) ?
N1 C5 . 1.348(3) ?
N2 C8 . 1.355(3) ?
N2 C5 . 1.383(3) ?
N3 C9 . 1.353(3) ?
N3 C13 . 1.358(3) ?
N4 C14 . 1.365(3) ?
N4 C18 . 1.382(3) ?
N5 C21 . 1.323(3) ?
N5 C18 . 1.351(3) ?
N6 C26 . 1.350(3) ?
N6 C22 . 1.352(3) ?
N7 C27 . 1.348(3) ?
N7 C31 . 1.361(3) ?
N8 C32 . 1.160(3) ?
N9 C33 . 1.009(5) ?
C1 C2 . 1.417(4) ?
C1 H1 . 0.9500 ?
C2 C3 . 1.358(4) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.413(4) ?
C3 H3 . 0.9500 ?
C4 C6 . 1.407(4) ?
C4 C5 . 1.422(3) ?
C6 C7 . 1.363(4) ?
C6 H4 . 0.9500 ?
C7 C8 . 1.405(4) ?
C7 H5 . 0.9500 ?
C8 C9 . 1.465(4) ?
C9 C10 . 1.396(3) ?
C10 C11 . 1.381(4) ?
C10 H6 . 0.9500 ?
C11 C12 . 1.384(4) ?
C11 H7 . 0.9500 ?
C12 C13 . 1.391(3) ?
C12 H8 . 0.9500 ?
C13 C14 . 1.464(4) ?
C14 C15 . 1.407(4) ?
C15 C16 . 1.353(4) ?
C15 H9 . 0.9500 ?
C16 C17 . 1.410(4) ?
C16 H10 . 0.9500 ?
C17 C19 . 1.410(4) ?
C17 C18 . 1.423(3) ?
C19 C20 . 1.357(4) ?
C19 H11 . 0.9500 ?
C20 C21 . 1.412(4) ?
C20 H12 . 0.9500 ?
C21 H13 . 0.9500 ?
C22 C23 . 1.377(4) ?
C22 H14 . 0.9500 ?
C23 C24 . 1.384(4) ?
C23 H15 . 0.9500 ?
C24 C25 . 1.387(4) ?
C24 H16 . 0.9500 ?
C25 C26 . 1.387(4) ?
C25 H17 . 0.9500 ?
C26 H18 . 0.9500 ?
C27 C28 . 1.390(3) ?
C27 H19 . 0.9500 ?
C28 C29 . 1.379(4) ?
C28 H20 . 0.9500 ?
C29 C30 . 1.389(4) ?
C29 H21 . 0.9500 ?
C30 C31 . 1.381(3) ?
C30 H22 . 0.9500 ?
C31 H23 . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C12 H8 N9 4_565 0.95 2.43 3.305(5) 152
C20 H12 S2 4_465 0.95 2.73 3.629(3) 159
C22 H14 N1 1_555 0.95 2.51 3.391(3) 154
C27 H19 S2 1_555 0.95 2.76 3.479(3) 133
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5 N1 C1 C2 . . . . 0.1(4) ?
N1 C1 C2 C3 . . . . -0.4(4) ?
C1 C2 C3 C4 . . . . 0.5(4) ?
C2 C3 C4 C6 . . . . 178.7(3) ?
C2 C3 C4 C5 . . . . -0.4(4) ?
C1 N1 C5 N2 . . . . -179.1(2) ?
C1 N1 C5 C4 . . . . 0.0(4) ?
C8 N2 C5 N1 . . . . 176.2(2) ?
Ru1 N2 C5 N1 . . . . -6.5(3) ?
C8 N2 C5 C4 . . . . -2.9(3) ?
Ru1 N2 C5 C4 . . . . 174.35(17) ?
C6 C4 C5 N1 . . . . -179.0(2) ?
C3 C4 C5 N1 . . . . 0.1(4) ?
C6 C4 C5 N2 . . . . 0.0(4) ?
C3 C4 C5 N2 . . . . 179.2(2) ?
C3 C4 C6 C7 . . . . -177.0(3) ?
C5 C4 C6 C7 . . . . 2.1(4) ?
C4 C6 C7 C8 . . . . -1.2(4) ?
C5 N2 C8 C7 . . . . 3.9(3) ?
Ru1 N2 C8 C7 . . . . -173.8(2) ?
C5 N2 C8 C9 . . . . -178.5(2) ?
Ru1 N2 C8 C9 . . . . 3.7(2) ?
C6 C7 C8 N2 . . . . -1.9(4) ?
C6 C7 C8 C9 . . . . -179.3(3) ?
C13 N3 C9 C10 . . . . 1.7(3) ?
Ru1 N3 C9 C10 . . . . -175.39(18) ?
C13 N3 C9 C8 . . . . -177.8(2) ?
Ru1 N3 C9 C8 . . . . 5.1(3) ?
N2 C8 C9 N3 . . . . -5.7(3) ?
C7 C8 C9 N3 . . . . 171.9(2) ?
N2 C8 C9 C10 . . . . 174.8(2) ?
C7 C8 C9 C10 . . . . -7.5(4) ?
N3 C9 C10 C11 . . . . 0.1(4) ?
C8 C9 C10 C11 . . . . 179.5(2) ?
C9 C10 C11 C12 . . . . -1.6(4) ?
C10 C11 C12 C13 . . . . 1.3(4) ?
C9 N3 C13 C12 . . . . -2.0(3) ?
Ru1 N3 C13 C12 . . . . 175.11(18) ?
C9 N3 C13 C14 . . . . 179.0(2) ?
Ru1 N3 C13 C14 . . . . -3.9(3) ?
C11 C12 C13 N3 . . . . 0.5(4) ?
C11 C12 C13 C14 . . . . 179.4(2) ?
C18 N4 C14 C15 . . . . -2.3(3) ?
Ru1 N4 C14 C15 . . . . 176.3(2) ?
C18 N4 C14 C13 . . . . 179.1(2) ?
Ru1 N4 C14 C13 . . . . -2.3(2) ?
N3 C13 C14 N4 . . . . 4.0(3) ?
C12 C13 C14 N4 . . . . -175.0(2) ?
N3 C13 C14 C15 . . . . -174.6(2) ?
C12 C13 C14 C15 . . . . 6.4(4) ?
N4 C14 C15 C16 . . . . -1.0(4) ?
C13 C14 C15 C16 . . . . 177.5(2) ?
C14 C15 C16 C17 . . . . 2.7(4) ?
C15 C16 C17 C19 . . . . 177.5(3) ?
C15 C16 C17 C18 . . . . -1.0(4) ?
C21 N5 C18 N4 . . . . 179.7(2) ?
C21 N5 C18 C17 . . . . -0.7(3) ?
C14 N4 C18 N5 . . . . -176.4(2) ?
Ru1 N4 C18 N5 . . . . 5.3(3) ?
C14 N4 C18 C17 . . . . 4.0(3) ?
Ru1 N4 C18 C17 . . . . -174.26(18) ?
C16 C17 C18 N5 . . . . 177.9(2) ?
C19 C17 C18 N5 . . . . -0.6(4) ?
C16 C17 C18 N4 . . . . -2.5(4) ?
C19 C17 C18 N4 . . . . 179.0(2) ?
C16 C17 C19 C20 . . . . -177.1(3) ?
C18 C17 C19 C20 . . . . 1.3(4) ?
C17 C19 C20 C21 . . . . -0.8(4) ?
C18 N5 C21 C20 . . . . 1.3(4) ?
C19 C20 C21 N5 . . . . -0.5(4) ?
C26 N6 C22 C23 . . . . 0.7(3) ?
Ru1 N6 C22 C23 . . . . -174.93(18) ?
N6 C22 C23 C24 . . . . 0.6(4) ?
C22 C23 C24 C25 . . . . -1.2(4) ?
C23 C24 C25 C26 . . . . 0.4(4) ?
C22 N6 C26 C25 . . . . -1.5(3) ?
Ru1 N6 C26 C25 . . . . 173.92(18) ?
C24 C25 C26 N6 . . . . 0.9(4) ?
C31 N7 C27 C28 . . . . 0.0(3) ?
Ru1 N7 C27 C28 . . . . 175.82(17) ?
N7 C27 C28 C29 . . . . 0.1(4) ?
C27 C28 C29 C30 . . . . -0.6(4) ?
C28 C29 C30 C31 . . . . 1.0(4) ?
C27 N7 C31 C30 . . . . 0.4(3) ?
Ru1 N7 C31 C30 . . . . -175.53(18) ?
C29 C30 C31 N7 . . . . -0.9(4) ?

_cod_database_fobs_code 2022599
