#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/33/4313379.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_4313379
loop_
_publ_author_name
'Luis A. Ortiz-Frade'
'Lena Ruiz-Ramírez'
'Ignacio González'
'Armando Marín-Becerra'
'Manuel Alcarazo'
'José G. Alvarado-Rodriguez'
'Rafael Moreno-Esparza'
_publ_contact_author             'Ruiz-Ramírez L.'
_publ_contact_author_email       lena@servidor.unam.mx
_publ_section_title
;
 Synthesis and Spectroelectrochemical Studies of Mixed Heteroleptic
 Chelate Complexes of Ruthenium(II) with
 1,8-Bis(2-pyridyl)-3,6-dithiaoctane (pdto) and Substituted
 1,10-Phenanthrolines
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1825
_journal_page_last               1834
_journal_paper_doi               10.1021/ic025849q
_journal_volume                  42
_journal_year                    2003
_chemical_compound_source        'synthesis as described'
_chemical_formula_analytical     'C28 H38 Cl2 N4 O5 Ru1 S2'
_chemical_formula_moiety         'C28 H28 Cl2 N4 O3.5 Ru1 S2'
_chemical_formula_structural
;
Ru (C12 H8 N2) (C16 H20 N2 S2) (Cl)2 3 H2 O
;
_chemical_formula_sum            'C28 H28 Cl2 N4 O3.5 Ru S2'
_chemical_formula_weight         712.63
_chemical_name_systematic
;
1,10-phenanthroline, 1,8-bis(2-pyridyl)-3,6-dithioctane 
ruthenium (II) dichloride trihemihydrated
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2002-07-02T15:50:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 109.060(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.689(11)
_cell_length_b                   11.9220(10)
_cell_length_c                   25.835(2)
_cell_measurement_reflns_used    7563
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.90
_cell_measurement_wavelength     0.71073
_cell_volume                     6605(3)
_computing_cell_refinement       'SADABS (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SHELXTL (Siemens, 1996)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector                 'CCD Area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Brucker 6000 CCD area detector'
_diffrn_measurement_device_type  'area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.061
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19829
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.67
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.798
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2896
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.967
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       0.00019(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         5832
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0784P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1418
_reflns_number_gt                3707
_reflns_number_total             5832
_reflns_threshold_expression     >\2s(I)
_cod_data_source_file            ic025849qsi20021022_074802_1.cif
_cod_data_source_block           rme2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C28 H28 Cl2 N4 O3.5 Ru1 S2'
_cod_database_code               4313379
#BEGIN Tags that were not found in dictionaries:
_exptl_absorpt_factor_mur        1
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.180512(19) 0.50333(3) 0.150527(16) 0.03065(15) Uani 1 1 d . . .
S1 S 0.25000(7) 0.38183(11) 0.20967(6) 0.0390(3) Uani 1 1 d . . .
S2 S 0.19882(7) 0.62581(11) 0.22381(6) 0.0384(3) Uani 1 1 d . . .
N1 N 0.2523(2) 0.5930(4) 0.13098(18) 0.0392(11) Uani 1 1 d . . .
N2 N 0.1101(2) 0.4145(3) 0.17250(17) 0.0360(10) Uani 1 1 d . . .
N3 N 0.1132(2) 0.5998(3) 0.09150(17) 0.0351(10) Uani 1 1 d . . .
N4 N 0.1636(2) 0.4046(3) 0.07964(17) 0.0375(10) Uani 1 1 d . . .
C1 C 0.2412(3) 0.7046(5) 0.1179(2) 0.0503(15) Uani 1 1 d . . .
H1 H 0.2031 0.7345 0.1172 0.06 Uiso 1 1 calc R . .
C2 C 0.2828(4) 0.7743(6) 0.1059(3) 0.067(2) Uani 1 1 d . . .
H2 H 0.2723 0.8485 0.096 0.081 Uiso 1 1 calc R . .
C3 C 0.3398(5) 0.7337(7) 0.1086(4) 0.093(3) Uani 1 1 d . . .
H3 H 0.3689 0.7789 0.1001 0.111 Uiso 1 1 calc R . .
C4 C 0.3537(4) 0.6203(7) 0.1247(3) 0.078(2) Uani 1 1 d . . .
H4 H 0.393 0.5915 0.1287 0.093 Uiso 1 1 calc R . .
C5 C 0.3090(3) 0.5520(5) 0.1345(2) 0.0484(15) Uiso 1 1 d . . .
C6 C 0.3255(3) 0.4343(5) 0.1475(3) 0.0547(16) Uani 1 1 d . . .
H6A H 0.3661 0.4206 0.1438 0.066 Uiso 1 1 calc R . .
H6B H 0.2955 0.3876 0.1209 0.066 Uiso 1 1 calc R . .
C7 C 0.3276(3) 0.3988(5) 0.2049(3) 0.0544(16) Uani 1 1 d . . .
H7A H 0.3501 0.4548 0.2311 0.065 Uiso 1 1 calc R . .
H7B H 0.3501 0.3284 0.2142 0.065 Uiso 1 1 calc R . .
C8 C 0.2619(3) 0.4392(5) 0.2778(2) 0.0469(15) Uani 1 1 d . . .
H8A H 0.2279 0.4163 0.2904 0.056 Uiso 1 1 calc R . .
H8B H 0.3004 0.4099 0.3032 0.056 Uiso 1 1 calc R . .
C9 C 0.2651(3) 0.5651(5) 0.2767(2) 0.0498(16) Uani 1 1 d . . .
H9A H 0.3033 0.5874 0.2703 0.06 Uiso 1 1 calc R . .
H9B H 0.2664 0.5943 0.3121 0.06 Uiso 1 1 calc R . .
C10 C 0.1383(3) 0.6126(5) 0.2553(2) 0.0494(15) Uani 1 1 d . . .
H10A H 0.151 0.5572 0.2844 0.059 Uiso 1 1 calc R . .
H10B H 0.1335 0.6838 0.2717 0.059 Uiso 1 1 calc R . .
C11 C 0.0762(3) 0.5782(5) 0.2144(3) 0.0500(15) Uani 1 1 d . . .
H11A H 0.0435 0.5945 0.23 0.06 Uiso 1 1 calc R . .
H11B H 0.0684 0.6235 0.1817 0.06 Uiso 1 1 calc R . .
C12 C 0.0721(3) 0.4573(5) 0.1985(2) 0.0437(14) Uiso 1 1 d . . .
C13 C 0.0284(3) 0.3941(6) 0.2109(3) 0.0584(17) Uani 1 1 d . . .
H13 H 0.0025 0.4269 0.2281 0.07 Uiso 1 1 calc R . .
C14 C 0.0225(3) 0.2798(6) 0.1977(3) 0.065(2) Uani 1 1 d . . .
H14 H -0.0068 0.2352 0.2061 0.078 Uiso 1 1 calc R . .
C15 C 0.0617(3) 0.2358(5) 0.1718(3) 0.0562(17) Uani 1 1 d . . .
H15 H 0.0591 0.1603 0.1622 0.067 Uiso 1 1 calc R . .
C16 C 0.1035(3) 0.3024(4) 0.1604(2) 0.0433(14) Uani 1 1 d . . .
H16 H 0.1297 0.2705 0.1433 0.052 Uiso 1 1 calc R . .
C17 C 0.1875(3) 0.3040(5) 0.0733(2) 0.0494(15) Uani 1 1 d . . .
H17 H 0.2149 0.2699 0.1041 0.059 Uiso 1 1 calc R . .
C18 C 0.1739(3) 0.2482(5) 0.0237(3) 0.0600(18) Uani 1 1 d . . .
H18 H 0.1932 0.1802 0.0218 0.072 Uiso 1 1 calc R . .
C19 C 0.1322(3) 0.2934(6) -0.0223(3) 0.0604(18) Uani 1 1 d . . .
H19 H 0.1219 0.2561 -0.0557 0.072 Uiso 1 1 calc R . .
C20 C 0.1045(3) 0.4006(5) -0.0179(2) 0.0438(14) Uani 1 1 d . . .
C21 C 0.0589(3) 0.4537(5) -0.0632(2) 0.0468(15) Uani 1 1 d . . .
H21 H 0.0461 0.4188 -0.0973 0.056 Uiso 1 1 calc R . .
C22 C 0.0350(3) 0.5507(6) -0.0573(2) 0.0505(15) Uani 1 1 d . . .
H22 H 0.0063 0.5843 -0.0876 0.061 Uiso 1 1 calc R . .
C23 C 0.0516(3) 0.6067(5) -0.0055(2) 0.0409(13) Uani 1 1 d . . .
C24 C 0.0273(3) 0.7123(5) 0.0031(3) 0.0521(16) Uani 1 1 d . . .
H24 H -0.0009 0.7503 -0.026 0.063 Uiso 1 1 calc R . .
C25 C 0.0456(3) 0.7573(5) 0.0542(3) 0.0558(17) Uani 1 1 d . . .
H25 H 0.0295 0.826 0.0603 0.067 Uiso 1 1 calc R . .
C26 C 0.0883(3) 0.7007(4) 0.0972(2) 0.0454(14) Uani 1 1 d . . .
H26 H 0.1005 0.7336 0.1318 0.055 Uiso 1 1 calc R . .
C27 C 0.0953(3) 0.5548(4) 0.0403(2) 0.0368(13) Uani 1 1 d . . .
C28 C 0.1215(3) 0.4505(4) 0.0334(2) 0.0354(12) Uani 1 1 d . . .
Cl1 Cl 0.43209(9) 0.59840(17) 0.30662(10) 0.0846(6) Uani 1 1 d . . .
Cl2 Cl 0.17761(10) 0.38309(17) 0.37206(10) 0.0870(7) Uani 1 1 d . . .
O1W O 0.0503(2) 0.2388(4) 0.3365(2) 0.0699(13) Uani 1 1 d . . .
O2W O 0.4398(6) 0.9626(11) 0.1408(7) 0.088(4) Uiso 0.5 1 d P A 1
O3W O 0.4325(12) 0.9671(19) 0.1057(11) 0.088(7) Uiso 0.25 1 d P B 2
O4W O 0.4454(9) 0.9607(15) 0.1664(9) 0.052(5) Uiso 0.25 1 d P C 3
O6W O 0.0989(5) 0.0443(9) 0.0961(4) 0.084(3) Uiso 0.5 1 d P . .
O7W O 0.25 0.9912(13) 0 0.101(5) Uiso 0.5 2 d SP . .
O8W O 0.1966(9) 0.9800(14) 0.0797(7) 0.061(5) Uiso 0.25 1 d P D 1
O9W O 0.1429(11) 0.9210(19) 0.0209(9) 0.094(7) Uiso 0.25 1 d P E 2
O5W O 0.4652(12) 0.967(2) 0.0440(10) 0.098(7) Uiso 0.25 1 d P . .
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 0 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
S S 0.1246 0.1234 '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 Ru1 N3 78.06(16) . . ?
N4 Ru1 N1 90.61(17) . . ?
N3 Ru1 N1 89.10(17) . . ?
N4 Ru1 N2 90.81(17) . . ?
N3 Ru1 N2 91.96(17) . . ?
N1 Ru1 N2 178.37(16) . . ?
N4 Ru1 S1 96.65(12) . . ?
N3 Ru1 S1 174.12(12) . . ?
N1 Ru1 S1 93.55(13) . . ?
N2 Ru1 S1 85.51(12) . . ?
N4 Ru1 S2 174.96(12) . . ?
N3 Ru1 S2 98.11(12) . . ?
N1 Ru1 S2 86.03(12) . . ?
N2 Ru1 S2 92.60(12) . . ?
S1 Ru1 S2 87.32(5) . . ?
C7 S1 C8 100.5(3) . . ?
C7 S1 Ru1 110.6(2) . . ?
C8 S1 Ru1 104.90(19) . . ?
C10 S2 C9 100.9(3) . . ?
C10 S2 Ru1 110.56(19) . . ?
C9 S2 Ru1 104.24(19) . . ?
C5 N1 C1 117.4(5) . . ?
C5 N1 Ru1 125.7(4) . . ?
C1 N1 Ru1 116.7(4) . . ?
C12 N2 C16 116.2(5) . . ?
C12 N2 Ru1 126.6(4) . . ?
C16 N2 Ru1 117.2(4) . . ?
C26 N3 C27 117.0(5) . . ?
C26 N3 Ru1 129.2(4) . . ?
C27 N3 Ru1 113.7(3) . . ?
C17 N4 C28 116.2(5) . . ?
C17 N4 Ru1 129.6(4) . . ?
C28 N4 Ru1 114.2(3) . . ?
C2 C1 N1 124.0(6) . . ?
C2 C1 H1 118 . . ?
N1 C1 H1 118 . . ?
C3 C2 C1 119.2(7) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 118.0(7) . . ?
C2 C3 H3 121 . . ?
C4 C3 H3 121 . . ?
C5 C4 C3 120.6(7) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
N1 C5 C4 120.7(6) . . ?
N1 C5 C6 122.0(6) . . ?
C4 C5 C6 117.2(6) . . ?
C5 C6 C7 114.4(5) . . ?
C5 C6 H6A 108.7 . . ?
C7 C6 H6A 108.7 . . ?
C5 C6 H6B 108.7 . . ?
C7 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C6 C7 S1 112.0(4) . . ?
C6 C7 H7A 109.2 . . ?
S1 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
S1 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C9 C8 S1 110.4(4) . . ?
C9 C8 H8A 109.6 . . ?
S1 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
S1 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C8 C9 S2 112.3(4) . . ?
C8 C9 H9A 109.2 . . ?
S2 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
S2 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 S2 112.2(4) . . ?
C11 C10 H10A 109.2 . . ?
S2 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
S2 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C12 C11 C10 114.4(5) . . ?
C12 C11 H11A 108.7 . . ?
C10 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C10 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
N2 C12 C13 122.6(6) . . ?
N2 C12 C11 120.6(5) . . ?
C13 C12 C11 116.9(6) . . ?
C12 C13 C14 119.9(6) . . ?
C12 C13 H13 120 . . ?
C14 C13 H13 120 . . ?
C15 C14 C13 117.5(6) . . ?
C15 C14 H14 121.2 . . ?
C13 C14 H14 121.2 . . ?
C16 C15 C14 119.7(6) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 N2 124.0(6) . . ?
C15 C16 H16 118 . . ?
N2 C16 H16 118 . . ?
N4 C17 C18 124.3(6) . . ?
N4 C17 H17 117.9 . . ?
C18 C17 H17 117.9 . . ?
C19 C18 C17 119.8(6) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 118.4(6) . . ?
C18 C19 H19 120.8 . . ?
C20 C19 H19 120.8 . . ?
C28 C20 C21 119.5(5) . . ?
C28 C20 C19 117.6(5) . . ?
C21 C20 C19 122.9(5) . . ?
C22 C21 C20 120.8(6) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 121.9(6) . . ?
C21 C22 H22 119 . . ?
C23 C22 H22 119 . . ?
C27 C23 C24 117.3(5) . . ?
C27 C23 C22 118.5(5) . . ?
C24 C23 C22 124.2(5) . . ?
C25 C24 C23 119.4(6) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 119.9(6) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
N3 C26 C25 123.4(6) . . ?
N3 C26 H26 118.3 . . ?
C25 C26 H26 118.3 . . ?
N3 C27 C28 117.7(5) . . ?
N3 C27 C23 123.1(5) . . ?
C28 C27 C23 119.2(5) . . ?
N4 C28 C20 123.8(5) . . ?
N4 C28 C27 116.3(5) . . ?
C20 C28 C27 120.0(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 N4 2.104(4) . ?
Ru1 N3 2.112(4) . ?
Ru1 N1 2.142(4) . ?
Ru1 N2 2.143(4) . ?
Ru1 S1 2.3120(15) . ?
Ru1 S2 2.3186(14) . ?
S1 C7 1.817(6) . ?
S1 C8 1.823(6) . ?
S2 C10 1.817(6) . ?
S2 C9 1.819(6) . ?
N1 C5 1.352(8) . ?
N1 C1 1.375(7) . ?
N2 C12 1.353(7) . ?
N2 C16 1.369(7) . ?
N3 C26 1.356(7) . ?
N3 C27 1.361(6) . ?
N4 C17 1.348(7) . ?
N4 C28 1.376(7) . ?
C1 C2 1.368(8) . ?
C1 H1 0.93 . ?
C2 C3 1.362(11) . ?
C2 H2 0.93 . ?
C3 C4 1.419(11) . ?
C3 H3 0.93 . ?
C4 C5 1.387(9) . ?
C4 H4 0.93 . ?
C5 C6 1.462(8) . ?
C6 C7 1.528(8) . ?
C6 H6A 0.97 . ?
C6 H6B 0.97 . ?
C7 H7A 0.97 . ?
C7 H7B 0.97 . ?
C8 C9 1.503(8) . ?
C8 H8A 0.97 . ?
C8 H8B 0.97 . ?
C9 H9A 0.97 . ?
C9 H9B 0.97 . ?
C10 C11 1.516(8) . ?
C10 H10A 0.97 . ?
C10 H10B 0.97 . ?
C11 C12 1.494(8) . ?
C11 H11A 0.97 . ?
C11 H11B 0.97 . ?
C12 C13 1.364(8) . ?
C13 C14 1.400(9) . ?
C13 H13 0.93 . ?
C14 C15 1.381(10) . ?
C14 H14 0.93 . ?
C15 C16 1.342(8) . ?
C15 H15 0.93 . ?
C16 H16 0.93 . ?
C17 C18 1.386(8) . ?
C17 H17 0.93 . ?
C18 C19 1.365(9) . ?
C18 H18 0.93 . ?
C19 C20 1.444(8) . ?
C19 H19 0.93 . ?
C20 C28 1.388(7) . ?
C20 C21 1.433(8) . ?
C21 C22 1.307(9) . ?
C21 H21 0.93 . ?
C22 C23 1.432(8) . ?
C22 H22 0.93 . ?
C23 C27 1.413(8) . ?
C23 C24 1.422(8) . ?
C24 C25 1.358(9) . ?
C24 H24 0.93 . ?
C25 C26 1.390(8) . ?
C25 H25 0.93 . ?
C26 H26 0.93 . ?
C27 C28 1.414(7) . ?
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 Ru1 S1 C7 81.8(3) . . . . ?
N3 Ru1 S1 C7 107.4(12) . . . . ?
N1 Ru1 S1 C7 -9.3(3) . . . . ?
N2 Ru1 S1 C7 172.1(2) . . . . ?
S2 Ru1 S1 C7 -95.1(2) . . . . ?
N4 Ru1 S1 C8 -170.7(2) . . . . ?
N3 Ru1 S1 C8 -145.1(12) . . . . ?
N1 Ru1 S1 C8 98.3(2) . . . . ?
N2 Ru1 S1 C8 -80.4(2) . . . . ?
S2 Ru1 S1 C8 12.5(2) . . . . ?
N4 Ru1 S2 C10 120.7(15) . . . . ?
N3 Ru1 S2 C10 80.5(2) . . . . ?
N1 Ru1 S2 C10 169.0(3) . . . . ?
N2 Ru1 S2 C10 -11.9(3) . . . . ?
S1 Ru1 S2 C10 -97.2(2) . . . . ?
N4 Ru1 S2 C9 -131.6(15) . . . . ?
N3 Ru1 S2 C9 -171.8(3) . . . . ?
N1 Ru1 S2 C9 -83.3(3) . . . . ?
N2 Ru1 S2 C9 95.8(3) . . . . ?
S1 Ru1 S2 C9 10.5(2) . . . . ?
N4 Ru1 N1 C5 -72.0(5) . . . . ?
N3 Ru1 N1 C5 -150.0(5) . . . . ?
N2 Ru1 N1 C5 79(6) . . . . ?
S1 Ru1 N1 C5 24.7(5) . . . . ?
S2 Ru1 N1 C5 111.8(5) . . . . ?
N4 Ru1 N1 C1 113.5(4) . . . . ?
N3 Ru1 N1 C1 35.4(4) . . . . ?
N2 Ru1 N1 C1 -95(6) . . . . ?
S1 Ru1 N1 C1 -149.8(4) . . . . ?
S2 Ru1 N1 C1 -62.8(4) . . . . ?
N4 Ru1 N2 C12 -146.5(5) . . . . ?
N3 Ru1 N2 C12 -68.4(5) . . . . ?
N1 Ru1 N2 C12 62(6) . . . . ?
S1 Ru1 N2 C12 116.9(5) . . . . ?
S2 Ru1 N2 C12 29.8(5) . . . . ?
N4 Ru1 N2 C16 35.2(4) . . . . ?
N3 Ru1 N2 C16 113.3(4) . . . . ?
N1 Ru1 N2 C16 -116(6) . . . . ?
S1 Ru1 N2 C16 -61.4(4) . . . . ?
S2 Ru1 N2 C16 -148.5(4) . . . . ?
N4 Ru1 N3 C26 -178.5(5) . . . . ?
N1 Ru1 N3 C26 -87.6(5) . . . . ?
N2 Ru1 N3 C26 91.1(5) . . . . ?
S1 Ru1 N3 C26 155.5(10) . . . . ?
S2 Ru1 N3 C26 -1.8(5) . . . . ?
N4 Ru1 N3 C27 -2.0(3) . . . . ?
N1 Ru1 N3 C27 88.8(4) . . . . ?
N2 Ru1 N3 C27 -92.4(4) . . . . ?
S1 Ru1 N3 C27 -28.0(14) . . . . ?
S2 Ru1 N3 C27 174.7(3) . . . . ?
N3 Ru1 N4 C17 -178.0(5) . . . . ?
N1 Ru1 N4 C17 93.1(5) . . . . ?
N2 Ru1 N4 C17 -86.1(5) . . . . ?
S1 Ru1 N4 C17 -0.6(5) . . . . ?
S2 Ru1 N4 C17 141.2(13) . . . . ?
N3 Ru1 N4 C28 1.5(4) . . . . ?
N1 Ru1 N4 C28 -87.4(4) . . . . ?
N2 Ru1 N4 C28 93.4(4) . . . . ?
S1 Ru1 N4 C28 178.9(3) . . . . ?
S2 Ru1 N4 C28 -39.2(17) . . . . ?
C5 N1 C1 C2 3.2(9) . . . . ?
Ru1 N1 C1 C2 178.2(5) . . . . ?
N1 C1 C2 C3 -2.4(11) . . . . ?
C1 C2 C3 C4 -0.9(13) . . . . ?
C2 C3 C4 C5 3.3(13) . . . . ?
C1 N1 C5 C4 -0.7(9) . . . . ?
Ru1 N1 C5 C4 -175.2(5) . . . . ?
C1 N1 C5 C6 -179.2(6) . . . . ?
Ru1 N1 C5 C6 6.3(8) . . . . ?
C3 C4 C5 N1 -2.5(11) . . . . ?
C3 C4 C5 C6 176.1(7) . . . . ?
N1 C5 C6 C7 -65.1(8) . . . . ?
C4 C5 C6 C7 116.4(7) . . . . ?
C5 C6 C7 S1 75.3(6) . . . . ?
C8 S1 C7 C6 -141.3(4) . . . . ?
Ru1 S1 C7 C6 -30.9(5) . . . . ?
C7 S1 C8 C9 75.6(5) . . . . ?
Ru1 S1 C8 C9 -39.2(5) . . . . ?
S1 C8 C9 S2 52.1(6) . . . . ?
C10 S2 C9 C8 76.4(5) . . . . ?
Ru1 S2 C9 C8 -38.4(5) . . . . ?
C9 S2 C10 C11 -140.0(4) . . . . ?
Ru1 S2 C10 C11 -30.1(5) . . . . ?
S2 C10 C11 C12 75.7(6) . . . . ?
C16 N2 C12 C13 -1.7(8) . . . . ?
Ru1 N2 C12 C13 -180.0(5) . . . . ?
C16 N2 C12 C11 178.9(5) . . . . ?
Ru1 N2 C12 C11 0.6(8) . . . . ?
C10 C11 C12 N2 -62.6(7) . . . . ?
C10 C11 C12 C13 117.9(6) . . . . ?
N2 C12 C13 C14 1.3(10) . . . . ?
C11 C12 C13 C14 -179.2(6) . . . . ?
C12 C13 C14 C15 -0.6(10) . . . . ?
C13 C14 C15 C16 0.3(10) . . . . ?
C14 C15 C16 N2 -0.7(10) . . . . ?
C12 N2 C16 C15 1.4(8) . . . . ?
Ru1 N2 C16 C15 179.8(5) . . . . ?
C28 N4 C17 C18 2.4(9) . . . . ?
Ru1 N4 C17 C18 -178.1(5) . . . . ?
N4 C17 C18 C19 -2.4(11) . . . . ?
C17 C18 C19 C20 1.5(10) . . . . ?
C18 C19 C20 C28 -1.0(9) . . . . ?
C18 C19 C20 C21 -178.1(6) . . . . ?
C28 C20 C21 C22 2.8(9) . . . . ?
C19 C20 C21 C22 179.8(6) . . . . ?
C20 C21 C22 C23 -1.7(9) . . . . ?
C21 C22 C23 C27 0.1(9) . . . . ?
C21 C22 C23 C24 179.6(6) . . . . ?
C27 C23 C24 C25 -1.4(9) . . . . ?
C22 C23 C24 C25 179.1(6) . . . . ?
C23 C24 C25 C26 0.8(10) . . . . ?
C27 N3 C26 C25 1.3(8) . . . . ?
Ru1 N3 C26 C25 177.6(5) . . . . ?
C24 C25 C26 N3 -0.8(10) . . . . ?
C26 N3 C27 C28 179.1(5) . . . . ?
Ru1 N3 C27 C28 2.2(6) . . . . ?
C26 N3 C27 C23 -1.9(8) . . . . ?
Ru1 N3 C27 C23 -178.8(4) . . . . ?
C24 C23 C27 N3 2.0(8) . . . . ?
C22 C23 C27 N3 -178.4(5) . . . . ?
C24 C23 C27 C28 -179.0(5) . . . . ?
C22 C23 C27 C28 0.5(8) . . . . ?
C17 N4 C28 C20 -1.7(8) . . . . ?
Ru1 N4 C28 C20 178.7(4) . . . . ?
C17 N4 C28 C27 178.7(5) . . . . ?
Ru1 N4 C28 C27 -0.9(6) . . . . ?
C21 C20 C28 N4 178.3(5) . . . . ?
C19 C20 C28 N4 1.1(9) . . . . ?
C21 C20 C28 C27 -2.1(8) . . . . ?
C19 C20 C28 C27 -179.4(5) . . . . ?
N3 C27 C28 N4 -0.9(7) . . . . ?
C23 C27 C28 N4 -179.9(5) . . . . ?
N3 C27 C28 C20 179.6(5) . . . . ?
C23 C27 C28 C20 0.5(8) . . . . ?
