#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:52:01 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179132 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/94/4309428.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_4309428
loop_
_publ_author_name
'Sounak Sarkar'
'Biprajit Sarkar'
'Nripen Chanda'
'Sanjib Kar'
'Shaikh M. Mobin'
'Jan Fiedler'
'Wolfgang Kaim'
'Goutam Kumar Lahiri'
_publ_section_title
;
Complex Series [Ru(tpy)(dpk)(X)]n+ (tpy = 2,2':6',2''-Terpyridine;
dpk = 2,2'-Dipyridyl Ketone; X = Cl-, CH3CN, NO2-, NO+, NO., NO-):
Substitution and Electron Transfer, Structure, and Spectroscopy
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6092
_journal_page_last               6099
_journal_paper_doi               10.1021/ic050533e
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C26 H21 Cl2 N5 O6 Ru'
_chemical_formula_weight         671.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 106.066(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.698(4)
_cell_length_b                   7.9640(11)
_cell_length_c                   22.463(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.0800
_cell_measurement_theta_min      5.7600
_cell_volume                     5277.2(13)
_computing_cell_refinement       'Argus (Nonius, MACH3 software)'
_computing_data_collection       'Argus (Nonius, MACH3 software)'
_computing_data_reduction        'Maxus (Nonius software)'
_computing_molecular_graphics    Ortep
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.462
_diffrn_measured_fraction_theta_max 0.462
_diffrn_measurement_device_type  'Nonius MACH3'
_diffrn_measurement_method       ω/q-scan
_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  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            5333
_diffrn_reflns_theta_full        24.95
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         1.38
_diffrn_standards_decay_%        <3%
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.849
_exptl_absorpt_correction_T_max  0.8000
_exptl_absorpt_correction_T_min  0.7554
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         4647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          10.503
_refine_ls_shift/su_mean         0.044
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0468P)²+6.4121P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0939
_reflns_number_gt                3514
_reflns_number_total             4647
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050533esi20050407_095656.cif
_cod_data_source_block           gk214b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Psi-scan' changed to
'psi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0468P)^2^+6.4121P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0468P)^2^+6.4121P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5277.2(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4309428
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.109397(10) 0.22960(3) 0.129046(13) 0.03419(11) Uani 1 d . . .
Cl1 Cl 0.05922(4) 0.07061(13) 0.04811(5) 0.0540(3) Uani 1 d . . .
N1 N 0.15134(10) 0.3658(4) 0.19991(14) 0.0358(7) Uani 1 d . . .
N2 N 0.09310(11) 0.0815(4) 0.19638(15) 0.0409(8) Uani 1 d . . .
N3 N 0.16280(11) 0.0974(4) 0.11168(14) 0.0412(8) Uani 1 d . . .
N4 N 0.12283(11) 0.3711(4) 0.06499(14) 0.0375(7) Uani 1 d . . .
N5 N 0.05753(11) 0.4057(4) 0.11677(14) 0.0392(7) Uani 1 d . . .
C1 C 0.19065(15) 0.4305(5) 0.1950(2) 0.0453(10) Uani 1 d . . .
C2 C 0.21705(18) 0.5378(6) 0.2375(2) 0.0545(12) Uani 1 d . . .
C3 C 0.20301(18) 0.5883(6) 0.2873(2) 0.0575(12) Uani 1 d . . .
C4 C 0.16328(17) 0.5222(6) 0.2944(2) 0.0521(11) Uani 1 d . . .
C5 C 0.13863(14) 0.4080(5) 0.25092(18) 0.0421(9) Uani 1 d . . .
C6 C 0.09814(15) 0.3298(6) 0.26379(19) 0.0473(10) Uani 1 d . . .
C7 C 0.08661(13) 0.1490(5) 0.24855(19) 0.0422(9) Uani 1 d . . .
C8 C 0.07023(17) 0.0576(7) 0.2902(2) 0.0589(12) Uani 1 d . . .
C9 C 0.06198(18) -0.1122(7) 0.2794(3) 0.0692(16) Uani 1 d . . .
C10 C 0.06923(19) -0.1815(7) 0.2281(3) 0.0646(15) Uani 1 d . . .
C11 C 0.08395(16) -0.0853(5) 0.1873(2) 0.0518(11) Uani 1 d . . .
C12 C 0.18136(16) -0.0493(6) 0.1366(2) 0.0521(11) Uani 1 d . . .
C13 C 0.21155(18) -0.1367(7) 0.1133(3) 0.0635(14) Uani 1 d . . .
C14 C 0.22481(18) -0.0732(7) 0.0649(3) 0.0660(14) Uani 1 d . . .
C15 C 0.20747(16) 0.0782(7) 0.0400(2) 0.0577(12) Uani 1 d . . .
C16 C 0.17611(14) 0.1614(5) 0.06329(18) 0.0433(9) Uani 1 d . . .
C17 C 0.15514(14) 0.3227(5) 0.03861(18) 0.0428(10) Uani 1 d . . .
C18 C 0.16490(16) 0.4208(6) -0.0071(2) 0.0545(12) Uani 1 d . . .
C19 C 0.14126(18) 0.5691(7) -0.0234(2) 0.0623(14) Uani 1 d . . .
C20 C 0.10773(18) 0.6143(6) 0.0028(2) 0.0547(12) Uani 1 d . . .
C21 C 0.09770(14) 0.5124(5) 0.04715(18) 0.0414(9) Uani 1 d . . .
C22 C 0.06013(13) 0.5287(5) 0.07483(17) 0.0383(9) Uani 1 d . . .
C23 C 0.02644(16) 0.6487(5) 0.0572(2) 0.0472(11) Uani 1 d . . .
C24 C -0.01037(18) 0.6461(6) 0.0806(2) 0.0552(12) Uani 1 d . . .
C25 C -0.01346(16) 0.5202(6) 0.1207(2) 0.0512(11) Uani 1 d . . .
C26 C 0.02067(14) 0.4039(5) 0.1374(2) 0.0447(10) Uani 1 d . . .
Cl2 Cl 0.19403(4) 0.00555(14) 0.36953(5) 0.0524(3) Uani 1 d . . .
O1 O 0.07727(12) 0.4079(4) 0.29324(17) 0.0730(10) Uani 1 d . . .
O2 O 0.18755(14) 0.0163(6) 0.30456(16) 0.0916(13) Uani 1 d . . .
O3 O 0.18014(17) 0.1550(5) 0.3910(2) 0.1107(16) Uani 1 d . . .
O4 O 0.24005(12) -0.0250(6) 0.39899(19) 0.0971(13) Uani 1 d . . .
O5 O 0.16798(14) -0.1289(5) 0.38281(18) 0.0908(12) Uani 1 d . . .
O111 O 0.0614(12) 0.032(3) 0.4204(8) 0.71(3) Uani 1 d . . .
H11A H 0.0316(9) 0.072(4) 0.4105(14) 0.000(6) Uiso 1 d . . .
H111 H 0.0895(9) -0.002(4) 0.4290(14) 0.000(6) Uiso 1 d . . .
H26 H 0.0194(12) 0.318(5) 0.1663(16) 0.031(9) Uiso 1 d . . .
H4 H 0.1540(15) 0.541(6) 0.328(2) 0.057(13) Uiso 1 d . . .
H25 H -0.0371(17) 0.516(6) 0.140(2) 0.072(16) Uiso 1 d . . .
H15 H 0.2141(14) 0.128(5) 0.0065(19) 0.049(13) Uiso 1 d . . .
H14 H 0.2457(15) -0.130(6) 0.052(2) 0.057(13) Uiso 1 d . . .
H19 H 0.1498(16) 0.637(7) -0.049(2) 0.073(16) Uiso 1 d . . .
H24 H -0.0338(17) 0.713(6) 0.069(2) 0.073(16) Uiso 1 d . . .
H2 H 0.2412(13) 0.569(5) 0.2314(17) 0.037(12) Uiso 1 d . . .
H11 H 0.0874(13) -0.134(5) 0.1505(18) 0.038(11) Uiso 1 d . . .
H10 H 0.0645(16) -0.276(6) 0.221(2) 0.059(16) Uiso 1 d . . .
H23 H 0.0287(13) 0.722(5) 0.0297(17) 0.034(10) Uiso 1 d . . .
H8 H 0.0656(14) 0.117(5) 0.324(2) 0.053(13) Uiso 1 d . . .
H18 H 0.1867(17) 0.384(7) -0.028(2) 0.079(17) Uiso 1 d . . .
H13 H 0.2220(16) -0.230(6) 0.134(2) 0.063(14) Uiso 1 d . . .
H9 H 0.0547(16) -0.176(7) 0.310(2) 0.072(15) Uiso 1 d . . .
H12 H 0.1721(14) -0.087(5) 0.171(2) 0.054(13) Uiso 1 d . . .
H20 H 0.0931(15) 0.699(6) -0.007(2) 0.050(14) Uiso 1 d . . .
H1 H 0.1989(14) 0.404(5) 0.162(2) 0.049(13) Uiso 1 d . . .
H3 H 0.2189(14) 0.657(6) 0.317(2) 0.054(13) Uiso 1 d . . .
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'
O O 0.0106 0.0060 '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
N4 Ru N1 92.93(12) . . ?
N4 Ru N3 79.38(13) . . ?
N1 Ru N3 93.16(12) . . ?
N4 Ru N5 79.87(13) . . ?
N1 Ru N5 92.24(12) . . ?
N3 Ru N5 158.79(13) . . ?
N4 Ru N2 178.29(13) . . ?
N1 Ru N2 87.79(12) . . ?
N3 Ru N2 102.13(13) . . ?
N5 Ru N2 98.56(13) . . ?
N4 Ru Cl1 88.19(9) . . ?
N1 Ru Cl1 178.53(9) . . ?
N3 Ru Cl1 87.97(9) . . ?
N5 Ru Cl1 87.02(9) . . ?
N2 Ru Cl1 91.07(9) . . ?
C1 N1 C5 116.8(3) . . ?
C1 N1 Ru 121.5(3) . . ?
C5 N1 Ru 121.4(3) . . ?
C7 N2 C11 116.3(4) . . ?
C7 N2 Ru 121.7(3) . . ?
C11 N2 Ru 121.6(3) . . ?
C12 N3 C16 118.0(4) . . ?
C12 N3 Ru 128.7(3) . . ?
C16 N3 Ru 112.8(3) . . ?
C17 N4 C21 122.3(3) . . ?
C17 N4 Ru 119.3(3) . . ?
C21 N4 Ru 118.3(3) . . ?
C26 N5 C22 117.4(3) . . ?
C26 N5 Ru 129.5(3) . . ?
C22 N5 Ru 112.5(3) . . ?
N1 C1 C2 123.6(4) . . ?
N1 C1 H1 117(3) . . ?
C2 C1 H1 119(3) . . ?
C3 C2 C1 119.7(5) . . ?
C3 C2 H2 123(3) . . ?
C1 C2 H2 117(3) . . ?
C2 C3 C4 118.2(4) . . ?
C2 C3 H3 124(3) . . ?
C4 C3 H3 118(3) . . ?
C3 C4 C5 119.6(4) . . ?
C3 C4 H4 122(3) . . ?
C5 C4 H4 118(3) . . ?
N1 C5 C4 121.9(4) . . ?
N1 C5 C6 120.9(4) . . ?
C4 C5 C6 117.2(4) . . ?
O1 C6 C5 119.1(4) . . ?
O1 C6 C7 119.4(4) . . ?
C5 C6 C7 121.0(4) . . ?
N2 C7 C8 123.0(4) . . ?
N2 C7 C6 119.8(3) . . ?
C8 C7 C6 117.2(4) . . ?
C7 C8 C9 118.5(5) . . ?
C7 C8 H8 117(3) . . ?
C9 C8 H8 125(3) . . ?
C10 C9 C8 119.0(5) . . ?
C10 C9 H9 122(3) . . ?
C8 C9 H9 118(3) . . ?
C9 C10 C11 120.5(5) . . ?
C9 C10 H10 121(4) . . ?
C11 C10 H10 119(4) . . ?
N2 C11 C10 122.7(5) . . ?
N2 C11 H11 118(2) . . ?
C10 C11 H11 120(2) . . ?
N3 C12 C13 122.2(5) . . ?
N3 C12 H12 115(3) . . ?
C13 C12 H12 123(3) . . ?
C14 C13 C12 120.0(5) . . ?
C14 C13 H13 125(3) . . ?
C12 C13 H13 115(3) . . ?
C13 C14 C15 119.0(5) . . ?
C13 C14 H14 118(3) . . ?
C15 C14 H14 123(3) . . ?
C14 C15 C16 119.9(5) . . ?
C14 C15 H15 124(3) . . ?
C16 C15 H15 116(3) . . ?
N3 C16 C15 121.1(4) . . ?
N3 C16 C17 115.5(3) . . ?
C15 C16 C17 123.5(4) . . ?
N4 C17 C18 120.1(4) . . ?
N4 C17 C16 112.5(3) . . ?
C18 C17 C16 127.4(4) . . ?
C19 C18 C17 118.2(5) . . ?
C19 C18 H18 121(3) . . ?
C17 C18 H18 121(3) . . ?
C20 C19 C18 120.9(5) . . ?
C20 C19 H19 121(3) . . ?
C18 C19 H19 118(3) . . ?
C19 C20 C21 120.0(5) . . ?
C19 C20 H20 122(3) . . ?
C21 C20 H20 118(3) . . ?
N4 C21 C20 118.4(4) . . ?
N4 C21 C22 113.5(3) . . ?
C20 C21 C22 127.9(4) . . ?
N5 C22 C23 120.4(4) . . ?
N5 C22 C21 115.5(3) . . ?
C23 C22 C21 123.8(4) . . ?
C24 C23 C22 120.7(4) . . ?
C24 C23 H23 121(3) . . ?
C22 C23 H23 118(3) . . ?
C25 C24 C23 118.5(5) . . ?
C25 C24 H24 117(3) . . ?
C23 C24 H24 125(3) . . ?
C24 C25 C26 119.2(5) . . ?
C24 C25 H25 122(3) . . ?
C26 C25 H25 118(3) . . ?
N5 C26 C25 123.7(4) . . ?
N5 C26 H26 116(2) . . ?
C25 C26 H26 120(2) . . ?
O3 Cl2 O4 110.4(3) . . ?
O3 Cl2 O5 109.1(3) . . ?
O4 Cl2 O5 108.8(3) . . ?
O3 Cl2 O2 109.5(3) . . ?
O4 Cl2 O2 109.3(3) . . ?
O5 Cl2 O2 109.6(3) . . ?
H11A O111 H111 177(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
Ru N4 1.959(3) . ?
Ru N1 2.058(3) . ?
Ru N3 2.074(3) . ?
Ru N5 2.082(3) . ?
Ru N2 2.085(3) . ?
Ru Cl1 2.3940(11) . ?
N1 C1 1.345(5) . ?
N1 C5 1.351(5) . ?
N2 C7 1.353(5) . ?
N2 C11 1.361(5) . ?
N3 C12 1.352(5) . ?
N3 C16 1.362(5) . ?
N4 C17 1.345(5) . ?
N4 C21 1.361(5) . ?
N5 C26 1.337(5) . ?
N5 C22 1.377(5) . ?
C1 C2 1.368(6) . ?
C1 H1 0.88(4) . ?
C2 C3 1.365(7) . ?
C2 H2 0.83(4) . ?
C3 C4 1.378(7) . ?
C3 H3 0.89(5) . ?
C4 C5 1.394(6) . ?
C4 H4 0.89(4) . ?
C5 C6 1.489(6) . ?
C6 O1 1.212(5) . ?
C6 C7 1.500(6) . ?
C7 C8 1.385(6) . ?
C8 C9 1.385(7) . ?
C8 H8 0.94(4) . ?
C9 C10 1.350(8) . ?
C9 H9 0.92(5) . ?
C10 C11 1.364(7) . ?
C10 H10 0.78(5) . ?
C11 H11 0.94(4) . ?
C12 C13 1.373(7) . ?
C12 H12 0.95(4) . ?
C13 C14 1.360(7) . ?
C13 H13 0.89(5) . ?
C14 C15 1.373(7) . ?
C14 H14 0.89(4) . ?
C15 C16 1.386(6) . ?
C15 H15 0.92(4) . ?
C16 C17 1.474(6) . ?
C17 C18 1.388(6) . ?
C18 C19 1.381(7) . ?
C18 H18 0.96(5) . ?
C19 C20 1.368(7) . ?
C19 H19 0.87(5) . ?
C20 C21 1.383(6) . ?
C20 H20 0.81(4) . ?
C21 C22 1.460(6) . ?
C22 C23 1.383(6) . ?
C23 C24 1.371(7) . ?
C23 H23 0.87(4) . ?
C24 C25 1.369(7) . ?
C24 H24 0.87(5) . ?
C25 C26 1.371(6) . ?
C25 H25 0.94(5) . ?
C26 H26 0.95(4) . ?
Cl2 O3 1.395(4) . ?
Cl2 O4 1.405(4) . ?
Cl2 O5 1.417(4) . ?
Cl2 O2 1.420(4) . ?
O111 H11A 0.94(5) . ?
O111 H111 0.87(5) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C25 H25 O1 0.94(5) 2.35(5) 3.235(6) 156(4) 2
C2 H2 O2 0.83(4) 2.57(4) 3.322(7) 152(4) 4
C19 H19 O3 0.87(5) 2.48(5) 3.350(6) 173(4) 6_565
C1 H1 O4 0.88(4) 2.67(4) 3.405(6) 143(4) 4
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
N4 Ru N1 C1 -36.6(3) . . . . ?
N3 Ru N1 C1 42.9(3) . . . . ?
N5 Ru N1 C1 -116.6(3) . . . . ?
N2 Ru N1 C1 144.9(3) . . . . ?
Cl1 Ru N1 C1 -176(3) . . . . ?
N4 Ru N1 C5 136.9(3) . . . . ?
N3 Ru N1 C5 -143.6(3) . . . . ?
N5 Ru N1 C5 56.9(3) . . . . ?
N2 Ru N1 C5 -41.6(3) . . . . ?
Cl1 Ru N1 C5 -3(4) . . . . ?
N4 Ru N2 C7 -75(4) . . . . ?
N1 Ru N2 C7 40.3(3) . . . . ?
N3 Ru N2 C7 133.0(3) . . . . ?
N5 Ru N2 C7 -51.7(3) . . . . ?
Cl1 Ru N2 C7 -138.8(3) . . . . ?
N4 Ru N2 C11 99(4) . . . . ?
N1 Ru N2 C11 -146.5(3) . . . . ?
N3 Ru N2 C11 -53.7(3) . . . . ?
N5 Ru N2 C11 121.6(3) . . . . ?
Cl1 Ru N2 C11 34.4(3) . . . . ?
N4 Ru N3 C12 -177.7(4) . . . . ?
N1 Ru N3 C12 89.9(4) . . . . ?
N5 Ru N3 C12 -165.5(3) . . . . ?
N2 Ru N3 C12 1.5(4) . . . . ?
Cl1 Ru N3 C12 -89.1(3) . . . . ?
N4 Ru N3 C16 -6.2(3) . . . . ?
N1 Ru N3 C16 -98.6(3) . . . . ?
N5 Ru N3 C16 6.0(5) . . . . ?
N2 Ru N3 C16 173.0(3) . . . . ?
Cl1 Ru N3 C16 82.4(3) . . . . ?
N1 Ru N4 C17 95.7(3) . . . . ?
N3 Ru N4 C17 3.1(3) . . . . ?
N5 Ru N4 C17 -172.5(3) . . . . ?
N2 Ru N4 C17 -149(4) . . . . ?
Cl1 Ru N4 C17 -85.2(3) . . . . ?
N1 Ru N4 C21 -86.7(3) . . . . ?
N3 Ru N4 C21 -179.4(3) . . . . ?
N5 Ru N4 C21 5.0(3) . . . . ?
N2 Ru N4 C21 28(4) . . . . ?
Cl1 Ru N4 C21 92.3(3) . . . . ?
N4 Ru N5 C26 168.4(4) . . . . ?
N1 Ru N5 C26 -99.0(3) . . . . ?
N3 Ru N5 C26 156.3(4) . . . . ?
N2 Ru N5 C26 -10.9(4) . . . . ?
Cl1 Ru N5 C26 79.7(3) . . . . ?
N4 Ru N5 C22 -2.8(2) . . . . ?
N1 Ru N5 C22 89.8(3) . . . . ?
N3 Ru N5 C22 -14.9(5) . . . . ?
N2 Ru N5 C22 177.9(2) . . . . ?
Cl1 Ru N5 C22 -91.5(2) . . . . ?
C5 N1 C1 C2 -1.7(6) . . . . ?
Ru N1 C1 C2 172.1(3) . . . . ?
N1 C1 C2 C3 -2.0(7) . . . . ?
C1 C2 C3 C4 3.0(7) . . . . ?
C2 C3 C4 C5 -0.5(7) . . . . ?
C1 N1 C5 C4 4.3(6) . . . . ?
Ru N1 C5 C4 -169.5(3) . . . . ?
C1 N1 C5 C6 -173.8(4) . . . . ?
Ru N1 C5 C6 12.3(5) . . . . ?
C3 C4 C5 N1 -3.3(7) . . . . ?
C3 C4 C5 C6 174.9(4) . . . . ?
N1 C5 C6 O1 -151.8(4) . . . . ?
C4 C5 C6 O1 29.9(6) . . . . ?
N1 C5 C6 C7 36.5(6) . . . . ?
C4 C5 C6 C7 -141.7(4) . . . . ?
C11 N2 C7 C8 -2.0(6) . . . . ?
Ru N2 C7 C8 171.6(3) . . . . ?
C11 N2 C7 C6 176.9(4) . . . . ?
Ru N2 C7 C6 -9.5(5) . . . . ?
O1 C6 C7 N2 150.7(4) . . . . ?
C5 C6 C7 N2 -37.7(6) . . . . ?
O1 C6 C7 C8 -30.4(6) . . . . ?
C5 C6 C7 C8 141.2(4) . . . . ?
N2 C7 C8 C9 2.9(7) . . . . ?
C6 C7 C8 C9 -176.0(4) . . . . ?
C7 C8 C9 C10 -1.4(8) . . . . ?
C8 C9 C10 C11 -0.8(8) . . . . ?
C7 N2 C11 C10 -0.3(6) . . . . ?
Ru N2 C11 C10 -173.9(4) . . . . ?
C9 C10 C11 N2 1.7(8) . . . . ?
C16 N3 C12 C13 -2.3(6) . . . . ?
Ru N3 C12 C13 168.8(4) . . . . ?
N3 C12 C13 C14 2.2(8) . . . . ?
C12 C13 C14 C15 -0.2(8) . . . . ?
C13 C14 C15 C16 -1.6(8) . . . . ?
C12 N3 C16 C15 0.5(6) . . . . ?
Ru N3 C16 C15 -172.0(3) . . . . ?
C12 N3 C16 C17 -179.2(4) . . . . ?
Ru N3 C16 C17 8.3(4) . . . . ?
C14 C15 C16 N3 1.5(7) . . . . ?
C14 C15 C16 C17 -178.8(4) . . . . ?
C21 N4 C17 C18 2.1(6) . . . . ?
Ru N4 C17 C18 179.6(3) . . . . ?
C21 N4 C17 C16 -177.0(3) . . . . ?
Ru N4 C17 C16 0.4(4) . . . . ?
N3 C16 C17 N4 -5.9(5) . . . . ?
C15 C16 C17 N4 174.4(4) . . . . ?
N3 C16 C17 C18 175.0(4) . . . . ?
C15 C16 C17 C18 -4.7(7) . . . . ?
N4 C17 C18 C19 1.3(6) . . . . ?
C16 C17 C18 C19 -179.7(4) . . . . ?
C17 C18 C19 C20 -2.9(7) . . . . ?
C18 C19 C20 C21 1.3(8) . . . . ?
C17 N4 C21 C20 -3.8(6) . . . . ?
Ru N4 C21 C20 178.7(3) . . . . ?
C17 N4 C21 C22 171.3(3) . . . . ?
Ru N4 C21 C22 -6.2(4) . . . . ?
C19 C20 C21 N4 2.1(6) . . . . ?
C19 C20 C21 C22 -172.2(4) . . . . ?
C26 N5 C22 C23 2.5(5) . . . . ?
Ru N5 C22 C23 174.9(3) . . . . ?
C26 N5 C22 C21 -172.0(3) . . . . ?
Ru N5 C22 C21 0.4(4) . . . . ?
N4 C21 C22 N5 3.5(5) . . . . ?
C20 C21 C22 N5 178.1(4) . . . . ?
N4 C21 C22 C23 -170.7(4) . . . . ?
C20 C21 C22 C23 3.8(6) . . . . ?
N5 C22 C23 C24 -0.8(6) . . . . ?
C21 C22 C23 C24 173.2(4) . . . . ?
C22 C23 C24 C25 -1.3(7) . . . . ?
C23 C24 C25 C26 1.6(7) . . . . ?
C22 N5 C26 C25 -2.2(6) . . . . ?
Ru N5 C26 C25 -173.1(3) . . . . ?
C24 C25 C26 N5 0.1(7) . . . . ?
