#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:18:24 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179240 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/60/4316054.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_4316054
loop_
_publ_author_name
'Tanaya Kundu'
'Biprajit Sarkar'
'Tapan Kumar Mondal'
'Jan Fiedler'
'Shaikh M. Mobin'
'Wolfgang Kaim'
'Goutam Kumar Lahiri'
_publ_section_title
;
 Carboxylate Tolerance of the Redox-Active Platform [Ru(μ-tppz)Ru]n,
 where tppz = 2,3,5,6-Tetrakis(2-pyridyl)pyrazine, in the
 Electron-Transfer Series [(L)ClRu(μ-tppz)RuCl(L)]n,n= 2+, +, 0, -, 2-,
 with 2-Picolinato, Quinaldato, and 8-Quinolinecarboxylato Ligands (L-)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6565
_journal_page_last               6574
_journal_paper_doi               10.1021/ic100500p
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C51 H28 Cl2 N8 O8 Ru2'
_chemical_formula_weight         1153.85
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 98.031(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9787(11)
_cell_length_b                   15.8256(14)
_cell_length_c                   27.455(3)
_cell_measurement_reflns_used    3095
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.3935
_cell_measurement_theta_min      2.9663
_cell_volume                     4723.4(8)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'OXFORD DIFFRACTION XCALIBUR-S'
_diffrn_measurement_method       ω/q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1055
_diffrn_reflns_av_sigmaI/netI    0.1619
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            38445
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_T_max  0.8470
_exptl_absorpt_correction_T_min  0.7741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.078
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         8297
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1395
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.385
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0762P)²+19.1268P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1969
_refine_ls_wR_factor_ref         0.2102
_reflns_number_gt                4520
_reflns_number_total             8297
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100500p_si_001.cif
_cod_data_source_block           2
_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_sg_symbol_H-M      'P 21/c'
_cod_database_code               4316054
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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 0.12141(8) 0.68027(5) 0.21071(3) 0.0227(2) Uani 1 1 d . . .
Ru2 Ru -0.15907(9) 0.76224(7) -0.00830(4) 0.0415(3) Uani 1 1 d . . .
Cl1 Cl 0.2459(3) 0.60437(17) 0.16221(10) 0.0335(7) Uani 1 1 d . . .
Cl2 Cl 0.0493(3) 0.7512(2) -0.02205(11) 0.0404(8) Uani 1 1 d . . .
O1 O 0.2337(7) 0.6407(5) 0.2737(3) 0.040(2) Uani 1 1 d . . .
O2 O 0.2569(8) 0.6461(5) 0.3560(3) 0.055(3) Uani 1 1 d . . .
O3 O -0.2136(8) 0.7831(8) -0.0827(3) 0.080(4) Uani 1 1 d . . .
O4 O -0.3752(12) 0.7808(19) -0.1420(5) 0.263(15) Uani 1 1 d . . .
N1 N 0.2081(8) 0.7887(5) 0.1947(3) 0.027(2) Uani 1 1 d . . .
N2 N 0.0268(8) 0.7092(5) 0.1495(3) 0.0200(19) Uani 1 1 d . . .
N3 N -0.0015(8) 0.5826(5) 0.2051(3) 0.026(2) Uani 1 1 d . . .
N4 N 0.0385(8) 0.7427(5) 0.2654(3) 0.026(2) Uani 1 1 d . . .
N5 N -0.1255(9) 0.8827(6) 0.0160(4) 0.044(3) Uani 1 1 d . . .
N6 N -0.0940(8) 0.7410(6) 0.0583(3) 0.030(2) Uani 1 1 d . . .
N7 N -0.1759(8) 0.6345(5) -0.0073(4) 0.029(2) Uani 1 1 d . . .
N8 N -0.3490(9) 0.7708(7) -0.0111(4) 0.054(3) Uani 1 1 d . . .
C1 C 0.3142(11) 0.8191(8) 0.2191(4) 0.036(3) Uani 1 1 d . . .
H1 H 0.3511 0.7919 0.2484 0.043 Uiso 1 1 calc R . .
C2 C 0.3709(12) 0.8904(7) 0.2019(5) 0.047(4) Uani 1 1 d . . .
H2 H 0.4433 0.9130 0.2203 0.057 Uiso 1 1 calc R . .
C3 C 0.3217(12) 0.9269(8) 0.1588(5) 0.048(4) Uani 1 1 d . . .
H3 H 0.3602 0.9743 0.1461 0.058 Uiso 1 1 calc R . .
C4 C 0.2139(11) 0.8933(6) 0.1338(5) 0.034(3) Uani 1 1 d . . .
H4 H 0.1801 0.9169 0.1030 0.040 Uiso 1 1 calc R . .
C5 C 0.1558(10) 0.8274(6) 0.1524(4) 0.030(3) Uani 1 1 d . . .
C6 C 0.0470(10) 0.7869(6) 0.1264(4) 0.025(3) Uani 1 1 d . . .
C7 C -0.0314(10) 0.8056(6) 0.0847(4) 0.026(3) Uani 1 1 d . . .
C8 C -0.0947(9) 0.6612(6) 0.0767(4) 0.019(2) Uani 1 1 d . . .
C9 C -0.0502(10) 0.6486(6) 0.1264(4) 0.025(2) Uani 1 1 d . . .
C10 C -0.0766(9) 0.5809(6) 0.1609(4) 0.023(2) Uani 1 1 d . . .
C11 C -0.1790(10) 0.5290(6) 0.1535(5) 0.033(3) Uani 1 1 d . . .
H11 H -0.2329 0.5301 0.1233 0.040 Uiso 1 1 calc R . .
C12 C -0.2012(12) 0.4754(8) 0.1910(6) 0.051(4) Uani 1 1 d . . .
H12 H -0.2699 0.4382 0.1869 0.061 Uiso 1 1 calc R . .
C13 C -0.1201(12) 0.4770(8) 0.2352(5) 0.050(4) Uani 1 1 d . . .
H13 H -0.1318 0.4392 0.2610 0.059 Uiso 1 1 calc R . .
C14 C -0.0268(10) 0.5312(6) 0.2411(4) 0.030(3) Uani 1 1 d . . .
H14 H 0.0239 0.5337 0.2721 0.036 Uiso 1 1 calc R . .
C15 C -0.1704(11) 0.9551(9) -0.0068(5) 0.059(4) Uani 1 1 d . . .
H15 H -0.2137 0.9526 -0.0392 0.071 Uiso 1 1 calc R . .
C16 C -0.1524(14) 1.0352(9) 0.0179(7) 0.066(5) Uani 1 1 d . . .
H16 H -0.1802 1.0864 0.0020 0.080 Uiso 1 1 calc R . .
C17 C -0.0952(13) 1.0345(8) 0.0639(6) 0.058(4) Uani 1 1 d . . .
H17 H -0.0859 1.0865 0.0813 0.069 Uiso 1 1 calc R . .
C18 C -0.0499(12) 0.9643(7) 0.0869(5) 0.045(3) Uani 1 1 d . . .
H18 H -0.0097 0.9669 0.1198 0.054 Uiso 1 1 calc R . .
C19 C -0.0629(10) 0.8858(6) 0.0614(5) 0.029(3) Uani 1 1 d . . .
C20 C -0.2106(13) 0.5834(14) -0.0455(5) 0.075(6) Uani 1 1 d . . .
H20 H -0.2416 0.6075 -0.0764 0.090 Uiso 1 1 calc R . .
C21 C -0.2025(13) 0.4950(13) -0.0412(7) 0.076(6) Uani 1 1 d . . .
H21 H -0.2290 0.4601 -0.0688 0.092 Uiso 1 1 calc R . .
C22 C -0.1557(13) 0.4589(10) 0.0036(6) 0.070(5) Uani 1 1 d . . .
H22 H -0.1460 0.3994 0.0065 0.084 Uiso 1 1 calc R . .
C23 C -0.1235(11) 0.5106(7) 0.0436(5) 0.041(3) Uani 1 1 d . . .
H23 H -0.0957 0.4867 0.0749 0.049 Uiso 1 1 calc R . .
C24 C -0.1316(10) 0.5973(8) 0.0382(4) 0.033(3) Uani 1 1 d . . .
C25 C 0.2032(11) 0.6634(6) 0.3136(5) 0.030(3) Uani 1 1 d . . .
C26 C 0.0991(11) 0.7281(7) 0.3107(4) 0.033(3) Uani 1 1 d . . .
C27 C 0.0703(13) 0.7634(8) 0.3541(5) 0.046(3) Uani 1 1 d . . .
H27 H 0.1143 0.7489 0.3853 0.055 Uiso 1 1 calc R . .
C28 C -0.0241(13) 0.8198(8) 0.3497(5) 0.050(4) Uani 1 1 d . . .
H28 H -0.0448 0.8463 0.3785 0.061 Uiso 1 1 calc R . .
C29 C -0.0923(11) 0.8402(7) 0.3038(5) 0.035(3) Uani 1 1 d . . .
C30 C -0.1902(13) 0.8969(8) 0.2960(6) 0.050(4) Uani 1 1 d . . .
H30 H -0.2146 0.9250 0.3237 0.060 Uiso 1 1 calc R . .
C31 C -0.2497(14) 0.9130(7) 0.2525(6) 0.055(4) Uani 1 1 d . . .
H31 H -0.3146 0.9532 0.2495 0.067 Uiso 1 1 calc R . .
C32 C -0.2218(12) 0.8738(8) 0.2109(6) 0.053(4) Uani 1 1 d . . .
H32 H -0.2647 0.8884 0.1795 0.064 Uiso 1 1 calc R . .
C33 C -0.1297(11) 0.8125(9) 0.2150(5) 0.051(4) Uani 1 1 d . . .
H33 H -0.1146 0.7821 0.1866 0.061 Uiso 1 1 calc R . .
C34 C -0.0582(11) 0.7947(6) 0.2610(4) 0.031(3) Uani 1 1 d . . .
C35 C -0.3262(17) 0.782(2) -0.0972(7) 0.151(12) Uani 1 1 d . . .
C36 C -0.4064(15) 0.7724(17) -0.0577(7) 0.125(9) Uani 1 1 d . . .
C37 C -0.5335(18) 0.772(2) -0.0702(8) 0.185(15) Uani 1 1 d . . .
H37 H -0.5696 0.7796 -0.1034 0.222 Uiso 1 1 calc R . .
C38 C -0.6061(16) 0.7606(19) -0.0338(7) 0.159(12) Uani 1 1 d . . .
H38 H -0.6925 0.7539 -0.0421 0.191 Uiso 1 1 calc R . .
C39 C -0.5519(13) 0.7589(12) 0.0158(6) 0.079(5) Uani 1 1 d . . .
C40 C -0.6224(13) 0.7498(9) 0.0528(6) 0.059(4) Uani 1 1 d . . .
H40 H -0.7096 0.7499 0.0457 0.071 Uiso 1 1 calc R . .
C41 C -0.5663(13) 0.7407(8) 0.0996(5) 0.052(4) Uani 1 1 d . . .
H41 H -0.6136 0.7291 0.1252 0.063 Uiso 1 1 calc R . .
C42 C -0.4387(13) 0.7484(10) 0.1100(5) 0.064(4) Uani 1 1 d . . .
H42 H -0.4005 0.7457 0.1432 0.077 Uiso 1 1 calc R . .
C43 C -0.3682(11) 0.7594(8) 0.0737(5) 0.043(3) Uani 1 1 d . . .
H43 H -0.2814 0.7630 0.0819 0.051 Uiso 1 1 calc R . .
C44 C -0.4209(11) 0.7656(8) 0.0249(5) 0.046(3) Uani 1 1 d . . .
O222 O -0.1240(11) 0.9039(6) -0.1550(4) 0.084(3) Uani 1 1 d . . .
O333 O -0.5079(14) 0.9429(10) -0.2657(12) 0.266(16) Uani 1 1 d . . .
O444 O -0.2951(13) 0.8368(8) -0.2345(6) 0.130(5) Uani 1 1 d . . .
O666 O 0.471(2) 0.5711(16) 0.3302(14) 0.323(18) Uani 1 1 d . . .
C111 C -0.532(2) 0.4630(18) -0.0214(11) 0.158(11) Uiso 1 1 d DU . .
C333 C -0.568(4) 0.585(5) -0.062(3) 0.38(2) Uiso 1 1 d DU . .
C555 C -0.5208(19) 0.6303(18) -0.1732(11) 0.143(10) Uiso 1 1 d DU . .
C777 C -0.490(3) 0.497(3) -0.115(2) 0.33(2) Uiso 1 1 d DU . .
C444 C -0.576(4) 0.665(4) -0.115(3) 0.36(2) Uiso 1 1 d DU . .
C666 C -0.499(2) 0.580(3) -0.1629(16) 0.226(16) Uiso 1 1 d DU . .
C222 C -0.528(3) 0.494(4) -0.056(3) 0.36(2) Uiso 1 1 d DU . .
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
N2 Ru1 N1 79.7(3) . . ?
N2 Ru1 N3 80.9(3) . . ?
N1 Ru1 N3 160.6(4) . . ?
N2 Ru1 O1 174.5(3) . . ?
N1 Ru1 O1 101.1(3) . . ?
N3 Ru1 O1 98.3(3) . . ?
N2 Ru1 N4 106.3(3) . . ?
N1 Ru1 N4 91.1(3) . . ?
N3 Ru1 N4 93.6(3) . . ?
O1 Ru1 N4 79.2(3) . . ?
N2 Ru1 Cl1 84.9(3) . . ?
N1 Ru1 Cl1 89.0(2) . . ?
N3 Ru1 Cl1 90.0(2) . . ?
O1 Ru1 Cl1 89.6(2) . . ?
N4 Ru1 Cl1 168.6(3) . . ?
N6 Ru2 N7 80.4(4) . . ?
N6 Ru2 N5 79.8(4) . . ?
N7 Ru2 N5 160.1(4) . . ?
N6 Ru2 O3 174.6(4) . . ?
N7 Ru2 O3 99.1(4) . . ?
N5 Ru2 O3 100.9(5) . . ?
N6 Ru2 N8 106.7(4) . . ?
N7 Ru2 N8 88.4(4) . . ?
N5 Ru2 N8 94.9(4) . . ?
O3 Ru2 N8 78.7(4) . . ?
N6 Ru2 Cl2 84.2(3) . . ?
N7 Ru2 Cl2 91.2(3) . . ?
N5 Ru2 Cl2 89.2(3) . . ?
O3 Ru2 Cl2 90.4(3) . . ?
N8 Ru2 Cl2 168.9(3) . . ?
C25 O1 Ru1 116.5(8) . . ?
C35 O3 Ru2 116.7(10) . . ?
C1 N1 C5 119.5(9) . . ?
C1 N1 Ru1 126.2(8) . . ?
C5 N1 Ru1 114.0(7) . . ?
C9 N2 C6 121.7(9) . . ?
C9 N2 Ru1 117.7(7) . . ?
C6 N2 Ru1 120.3(7) . . ?
C14 N3 C10 118.8(10) . . ?
C14 N3 Ru1 127.3(8) . . ?
C10 N3 Ru1 113.0(6) . . ?
C34 N4 C26 118.2(9) . . ?
C34 N4 Ru1 130.0(8) . . ?
C26 N4 Ru1 111.8(7) . . ?
C19 N5 C15 120.2(12) . . ?
C19 N5 Ru2 112.8(7) . . ?
C15 N5 Ru2 126.7(10) . . ?
C8 N6 C7 121.4(9) . . ?
C8 N6 Ru2 120.0(7) . . ?
C7 N6 Ru2 117.9(7) . . ?
C20 N7 C24 118.0(12) . . ?
C20 N7 Ru2 127.5(11) . . ?
C24 N7 Ru2 114.1(7) . . ?
C36 N8 C44 117.0(12) . . ?
C36 N8 Ru2 111.7(10) . . ?
C44 N8 Ru2 130.9(9) . . ?
N1 C1 C2 120.9(12) . . ?
N1 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
C3 C2 C1 119.7(12) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 118.4(12) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C5 C4 C3 121.3(12) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 N1 120.0(10) . . ?
C4 C5 C6 123.5(11) . . ?
N1 C5 C6 116.0(9) . . ?
C7 C6 N2 116.4(9) . . ?
C7 C6 C5 134.0(10) . . ?
N2 C6 C5 109.5(9) . . ?
C6 C7 N6 119.3(9) . . ?
C6 C7 C19 130.3(10) . . ?
N6 C7 C19 110.4(10) . . ?
N6 C8 C9 118.3(9) . . ?
N6 C8 C24 112.6(9) . . ?
C9 C8 C24 128.6(9) . . ?
N2 C9 C8 117.4(9) . . ?
N2 C9 C10 111.8(9) . . ?
C8 C9 C10 130.8(10) . . ?
N3 C10 C11 121.1(10) . . ?
N3 C10 C9 113.9(9) . . ?
C11 C10 C9 124.2(10) . . ?
C12 C11 C10 118.7(12) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C11 C12 C13 118.5(12) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 H12 120.8 . . ?
C14 C13 C12 120.2(12) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 N3 122.6(12) . . ?
C13 C14 H14 118.7 . . ?
N3 C14 H14 118.7 . . ?
N5 C15 C16 120.4(14) . . ?
N5 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 117.1(13) . . ?
C17 C16 H16 121.4 . . ?
C15 C16 H16 121.4 . . ?
C16 C17 C18 123.4(15) . . ?
C16 C17 H17 118.3 . . ?
C18 C17 H17 118.3 . . ?
C17 C18 C19 119.2(14) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
N5 C19 C18 119.6(10) . . ?
N5 C19 C7 116.1(10) . . ?
C18 C19 C7 123.4(11) . . ?
N7 C20 C21 121.9(15) . . ?
N7 C20 H20 119.1 . . ?
C21 C20 H20 119.0 . . ?
C22 C21 C20 119.7(14) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C21 119.0(16) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C22 C23 C24 119.8(14) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 N7 121.5(10) . . ?
C23 C24 C8 126.5(11) . . ?
N7 C24 C8 112.1(10) . . ?
O1 C25 O2 127.1(11) . . ?
O1 C25 C26 116.1(10) . . ?
O2 C25 C26 116.4(11) . . ?
N4 C26 C27 125.4(12) . . ?
N4 C26 C25 115.7(10) . . ?
C27 C26 C25 118.8(12) . . ?
C28 C27 C26 116.6(13) . . ?
C28 C27 H27 121.7 . . ?
C26 C27 H27 121.7 . . ?
C27 C28 C29 122.2(12) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 H28 118.9 . . ?
C30 C29 C28 125.8(12) . . ?
C30 C29 C34 118.2(12) . . ?
C28 C29 C34 116.0(11) . . ?
C31 C30 C29 122.8(13) . . ?
C31 C30 H30 118.6 . . ?
C29 C30 H30 118.6 . . ?
C30 C31 C32 122.2(13) . . ?
C30 C31 H31 118.9 . . ?
C32 C31 H31 118.9 . . ?
C31 C32 C33 119.4(14) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C32 C33 C34 121.0(12) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
N4 C34 C33 122.4(11) . . ?
N4 C34 C29 121.3(11) . . ?
C33 C34 C29 116.2(11) . . ?
O3 C35 O4 125.1(17) . . ?
O3 C35 C36 115.3(15) . . ?
O4 C35 C36 119.2(16) . . ?
N8 C36 C37 123.7(16) . . ?
N8 C36 C35 116.6(14) . . ?
C37 C36 C35 119.5(16) . . ?
C36 C37 C38 119.0(18) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
C37 C38 C39 119.7(17) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.2 . . ?
C40 C39 C38 120.8(14) . . ?
C40 C39 C44 122.7(15) . . ?
C38 C39 C44 116.5(14) . . ?
C41 C40 C39 119.1(14) . . ?
C41 C40 H40 120.5 . . ?
C39 C40 H40 120.5 . . ?
C40 C41 C42 119.8(12) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C43 C42 C41 121.4(14) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C42 C43 C44 121.0(13) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
N8 C44 C43 120.3(11) . . ?
N8 C44 C39 123.7(13) . . ?
C43 C44 C39 115.9(12) . . ?
C111 C111 C222 104(4) 3_465 . ?
C222 C333 C444 133(6) . . ?
C666 C555 C444 96(5) . . ?
C222 C777 C666 134(4) . . ?
C555 C444 C333 118(4) . . ?
C555 C666 C777 150(6) . . ?
C333 C222 C777 89(5) . . ?
C333 C222 C111 118(8) . . ?
C777 C222 C111 153(8) . . ?
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 N2 1.904(8) . ?
Ru1 N1 2.039(9) . ?
Ru1 N3 2.044(9) . ?
Ru1 O1 2.076(8) . ?
Ru1 N4 2.107(9) . ?
Ru1 Cl1 2.365(3) . ?
Ru2 N6 1.899(9) . ?
Ru2 N7 2.030(8) . ?
Ru2 N5 2.037(11) . ?
Ru2 O3 2.075(9) . ?
Ru2 N8 2.081(10) . ?
Ru2 Cl2 2.377(3) . ?
O1 C25 1.242(13) . ?
O2 C25 1.260(13) . ?
O3 C35 1.245(19) . ?
O4 C35 1.27(2) . ?
N1 C1 1.349(14) . ?
N1 C5 1.368(14) . ?
N2 C9 1.373(12) . ?
N2 C6 1.415(12) . ?
N3 C14 1.338(12) . ?
N3 C10 1.369(13) . ?
N4 C34 1.335(13) . ?
N4 C26 1.346(14) . ?
N5 C19 1.337(15) . ?
N5 C15 1.366(14) . ?
N6 C8 1.361(12) . ?
N6 C7 1.379(13) . ?
N7 C20 1.336(16) . ?
N7 C24 1.403(14) . ?
N8 C36 1.345(19) . ?
N8 C44 1.349(16) . ?
C1 C2 1.401(16) . ?
C1 H1 0.9500 . ?
C2 C3 1.359(17) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.359(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.452(15) . ?
C6 C7 1.365(14) . ?
C7 C19 1.443(13) . ?
C8 C9 1.398(14) . ?
C8 C24 1.478(14) . ?
C9 C10 1.485(14) . ?
C10 C11 1.385(14) . ?
C11 C12 1.381(16) . ?
C11 H11 0.9500 . ?
C12 C13 1.401(18) . ?
C12 H12 0.9500 . ?
C13 C14 1.329(16) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.44(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.33(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.339(17) . ?
C17 H17 0.9500 . ?
C18 C19 1.422(16) . ?
C18 H18 0.9500 . ?
C20 C21 1.41(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.39(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.377(16) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(15) . ?
C23 H23 0.9500 . ?
C25 C26 1.528(16) . ?
C26 C27 1.393(16) . ?
C27 C28 1.359(18) . ?
C27 H27 0.9500 . ?
C28 C29 1.411(17) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(17) . ?
C29 C34 1.468(15) . ?
C30 C31 1.306(19) . ?
C30 H30 0.9500 . ?
C31 C32 1.372(19) . ?
C31 H31 0.9500 . ?
C32 C33 1.394(17) . ?
C32 H32 0.9500 . ?
C33 C34 1.420(17) . ?
C33 H33 0.9500 . ?
C35 C36 1.50(2) . ?
C36 C37 1.39(2) . ?
C37 C38 1.37(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.41(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.367(19) . ?
C39 C44 1.429(18) . ?
C40 C41 1.352(19) . ?
C40 H40 0.9500 . ?
C41 C42 1.395(18) . ?
C41 H41 0.9500 . ?
C42 C43 1.355(17) . ?
C42 H42 0.9500 . ?
C43 C44 1.387(17) . ?
C43 H43 0.9500 . ?
C111 C111 1.73(5) 3_465 ?
C111 C222 1.09(7) . ?
C333 C222 1.52(8) . ?
C333 C444 1.92(7) . ?
C555 C666 0.87(5) . ?
C555 C444 1.87(7) . ?
C777 C222 1.70(7) . ?
C777 C666 1.86(6) . ?
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
N2 Ru1 O1 C25 -169(3) . . . . ?
N1 Ru1 O1 C25 93.4(8) . . . . ?
N3 Ru1 O1 C25 -87.7(8) . . . . ?
N4 Ru1 O1 C25 4.3(8) . . . . ?
Cl1 Ru1 O1 C25 -177.7(8) . . . . ?
N6 Ru2 O3 C35 163(4) . . . . ?
N7 Ru2 O3 C35 78.9(19) . . . . ?
N5 Ru2 O3 C35 -100.5(19) . . . . ?
N8 Ru2 O3 C35 -7.6(19) . . . . ?
Cl2 Ru2 O3 C35 170.2(19) . . . . ?
N2 Ru1 N1 C1 -171.0(9) . . . . ?
N3 Ru1 N1 C1 -173.3(9) . . . . ?
O1 Ru1 N1 C1 3.4(9) . . . . ?
N4 Ru1 N1 C1 82.6(9) . . . . ?
Cl1 Ru1 N1 C1 -86.0(9) . . . . ?
N2 Ru1 N1 C5 2.6(7) . . . . ?
N3 Ru1 N1 C5 0.4(15) . . . . ?
O1 Ru1 N1 C5 177.1(7) . . . . ?
N4 Ru1 N1 C5 -103.7(7) . . . . ?
Cl1 Ru1 N1 C5 87.7(7) . . . . ?
N1 Ru1 N2 C9 166.4(8) . . . . ?
N3 Ru1 N2 C9 -14.4(7) . . . . ?
O1 Ru1 N2 C9 68(4) . . . . ?
N4 Ru1 N2 C9 -105.5(7) . . . . ?
Cl1 Ru1 N2 C9 76.5(7) . . . . ?
N1 Ru1 N2 C6 -6.4(7) . . . . ?
N3 Ru1 N2 C6 172.8(8) . . . . ?
O1 Ru1 N2 C6 -105(3) . . . . ?
N4 Ru1 N2 C6 81.8(7) . . . . ?
Cl1 Ru1 N2 C6 -96.3(7) . . . . ?
N2 Ru1 N3 C14 -162.7(9) . . . . ?
N1 Ru1 N3 C14 -160.5(9) . . . . ?
O1 Ru1 N3 C14 22.8(9) . . . . ?
N4 Ru1 N3 C14 -56.8(9) . . . . ?
Cl1 Ru1 N3 C14 112.4(8) . . . . ?
N2 Ru1 N3 C10 6.5(7) . . . . ?
N1 Ru1 N3 C10 8.7(14) . . . . ?
O1 Ru1 N3 C10 -168.0(7) . . . . ?
N4 Ru1 N3 C10 112.4(7) . . . . ?
Cl1 Ru1 N3 C10 -78.4(7) . . . . ?
N2 Ru1 N4 C34 -1.8(9) . . . . ?
N1 Ru1 N4 C34 77.9(9) . . . . ?
N3 Ru1 N4 C34 -83.3(9) . . . . ?
O1 Ru1 N4 C34 178.9(9) . . . . ?
Cl1 Ru1 N4 C34 168.4(8) . . . . ?
N2 Ru1 N4 C26 -178.9(7) . . . . ?
N1 Ru1 N4 C26 -99.3(7) . . . . ?
N3 Ru1 N4 C26 99.5(7) . . . . ?
O1 Ru1 N4 C26 1.8(7) . . . . ?
Cl1 Ru1 N4 C26 -8.7(17) . . . . ?
N6 Ru2 N5 C19 8.4(8) . . . . ?
N7 Ru2 N5 C19 15.5(16) . . . . ?
O3 Ru2 N5 C19 -166.1(7) . . . . ?
N8 Ru2 N5 C19 114.5(8) . . . . ?
Cl2 Ru2 N5 C19 -75.9(7) . . . . ?
N6 Ru2 N5 C15 -164.5(10) . . . . ?
N7 Ru2 N5 C15 -157.4(10) . . . . ?
O3 Ru2 N5 C15 20.9(10) . . . . ?
N8 Ru2 N5 C15 -58.5(10) . . . . ?
Cl2 Ru2 N5 C15 111.2(10) . . . . ?
N7 Ru2 N6 C8 -4.2(7) . . . . ?
N5 Ru2 N6 C8 173.3(8) . . . . ?
O3 Ru2 N6 C8 -89(5) . . . . ?
N8 Ru2 N6 C8 81.2(8) . . . . ?
Cl2 Ru2 N6 C8 -96.4(7) . . . . ?
N7 Ru2 N6 C7 166.6(8) . . . . ?
N5 Ru2 N6 C7 -15.8(8) . . . . ?
O3 Ru2 N6 C7 81(5) . . . . ?
N8 Ru2 N6 C7 -108.0(8) . . . . ?
Cl2 Ru2 N6 C7 74.4(7) . . . . ?
N6 Ru2 N7 C20 -173.5(10) . . . . ?
N5 Ru2 N7 C20 179.5(11) . . . . ?
O3 Ru2 N7 C20 1.1(10) . . . . ?
N8 Ru2 N7 C20 79.4(10) . . . . ?
Cl2 Ru2 N7 C20 -89.5(10) . . . . ?
N6 Ru2 N7 C24 -1.5(7) . . . . ?
N5 Ru2 N7 C24 -8.6(15) . . . . ?
O3 Ru2 N7 C24 173.0(7) . . . . ?
N8 Ru2 N7 C24 -108.7(7) . . . . ?
Cl2 Ru2 N7 C24 82.4(7) . . . . ?
N6 Ru2 N8 C36 -170.2(14) . . . . ?
N7 Ru2 N8 C36 -90.7(14) . . . . ?
N5 Ru2 N8 C36 109.0(14) . . . . ?
O3 Ru2 N8 C36 8.9(14) . . . . ?
Cl2 Ru2 N8 C36 -3(3) . . . . ?
N6 Ru2 N8 C44 1.7(14) . . . . ?
N7 Ru2 N8 C44 81.2(13) . . . . ?
N5 Ru2 N8 C44 -79.1(13) . . . . ?
O3 Ru2 N8 C44 -179.2(14) . . . . ?
Cl2 Ru2 N8 C44 169.3(11) . . . . ?
C5 N1 C1 C2 0.7(15) . . . . ?
Ru1 N1 C1 C2 174.0(8) . . . . ?
N1 C1 C2 C3 -3.3(17) . . . . ?
C1 C2 C3 C4 1.8(18) . . . . ?
C2 C3 C4 C5 2.2(18) . . . . ?
C3 C4 C5 N1 -4.9(16) . . . . ?
C3 C4 C5 C6 -176.3(11) . . . . ?
C1 N1 C5 C4 3.3(15) . . . . ?
Ru1 N1 C5 C4 -170.8(8) . . . . ?
C1 N1 C5 C6 175.4(9) . . . . ?
Ru1 N1 C5 C6 1.3(11) . . . . ?
C9 N2 C6 C7 12.6(14) . . . . ?
Ru1 N2 C6 C7 -174.9(7) . . . . ?
C9 N2 C6 C5 -163.9(9) . . . . ?
Ru1 N2 C6 C5 8.6(11) . . . . ?
C4 C5 C6 C7 -9.9(19) . . . . ?
N1 C5 C6 C7 178.4(11) . . . . ?
C4 C5 C6 N2 165.9(10) . . . . ?
N1 C5 C6 N2 -5.9(12) . . . . ?
N2 C6 C7 N6 -22.1(14) . . . . ?
C5 C6 C7 N6 153.4(11) . . . . ?
N2 C6 C7 C19 158.0(10) . . . . ?
C5 C6 C7 C19 -26(2) . . . . ?
C8 N6 C7 C6 10.4(15) . . . . ?
Ru2 N6 C7 C6 -160.3(8) . . . . ?
C8 N6 C7 C19 -169.7(9) . . . . ?
Ru2 N6 C7 C19 19.6(11) . . . . ?
C7 N6 C8 C9 11.8(14) . . . . ?
Ru2 N6 C8 C9 -177.7(7) . . . . ?
C7 N6 C8 C24 -161.8(9) . . . . ?
Ru2 N6 C8 C24 8.7(11) . . . . ?
C6 N2 C9 C8 8.8(14) . . . . ?
Ru1 N2 C9 C8 -163.9(7) . . . . ?
C6 N2 C9 C10 -168.5(8) . . . . ?
Ru1 N2 C9 C10 18.9(11) . . . . ?
N6 C8 C9 N2 -20.9(13) . . . . ?
C24 C8 C9 N2 151.6(10) . . . . ?
N6 C8 C9 C10 155.7(10) . . . . ?
C24 C8 C9 C10 -31.8(17) . . . . ?
C14 N3 C10 C11 1.7(14) . . . . ?
Ru1 N3 C10 C11 -168.5(8) . . . . ?
C14 N3 C10 C9 171.8(8) . . . . ?
Ru1 N3 C10 C9 1.6(10) . . . . ?
N2 C9 C10 N3 -12.6(12) . . . . ?
C8 C9 C10 N3 170.7(10) . . . . ?
N2 C9 C10 C11 157.2(10) . . . . ?
C8 C9 C10 C11 -19.5(17) . . . . ?
N3 C10 C11 C12 -3.1(16) . . . . ?
C9 C10 C11 C12 -172.2(10) . . . . ?
C10 C11 C12 C13 1.1(18) . . . . ?
C11 C12 C13 C14 2.4(19) . . . . ?
C12 C13 C14 N3 -3.9(18) . . . . ?
C10 N3 C14 C13 1.9(15) . . . . ?
Ru1 N3 C14 C13 170.6(9) . . . . ?
C19 N5 C15 C16 -0.9(17) . . . . ?
Ru2 N5 C15 C16 171.5(9) . . . . ?
N5 C15 C16 C17 -3(2) . . . . ?
C15 C16 C17 C18 3(2) . . . . ?
C16 C17 C18 C19 0(2) . . . . ?
C15 N5 C19 C18 3.9(16) . . . . ?
Ru2 N5 C19 C18 -169.6(8) . . . . ?
C15 N5 C19 C7 173.2(10) . . . . ?
Ru2 N5 C19 C7 -0.3(12) . . . . ?
C17 C18 C19 N5 -3.5(17) . . . . ?
C17 C18 C19 C7 -172.0(11) . . . . ?
C6 C7 C19 N5 168.2(11) . . . . ?
N6 C7 C19 N5 -11.7(13) . . . . ?
C6 C7 C19 C18 -23.0(18) . . . . ?
N6 C7 C19 C18 157.1(10) . . . . ?
C24 N7 C20 C21 -0.6(18) . . . . ?
Ru2 N7 C20 C21 171.1(10) . . . . ?
N7 C20 C21 C22 -1(2) . . . . ?
C20 C21 C22 C23 3(2) . . . . ?
C21 C22 C23 C24 -3.6(19) . . . . ?
C22 C23 C24 N7 2.1(17) . . . . ?
C22 C23 C24 C8 -176.7(11) . . . . ?
C20 N7 C24 C23 0.1(16) . . . . ?
Ru2 N7 C24 C23 -172.7(9) . . . . ?
C20 N7 C24 C8 179.0(10) . . . . ?
Ru2 N7 C24 C8 6.2(11) . . . . ?
N6 C8 C24 C23 169.5(11) . . . . ?
C9 C8 C24 C23 -3.3(18) . . . . ?
N6 C8 C24 N7 -9.3(12) . . . . ?
C9 C8 C24 N7 177.9(9) . . . . ?
Ru1 O1 C25 O2 179.2(9) . . . . ?
Ru1 O1 C25 C26 -9.0(12) . . . . ?
C34 N4 C26 C27 -0.5(16) . . . . ?
Ru1 N4 C26 C27 177.0(9) . . . . ?
C34 N4 C26 C25 175.9(9) . . . . ?
Ru1 N4 C26 C25 -6.6(11) . . . . ?
O1 C25 C26 N4 10.7(14) . . . . ?
O2 C25 C26 N4 -176.7(9) . . . . ?
O1 C25 C26 C27 -172.6(10) . . . . ?
O2 C25 C26 C27 0.0(15) . . . . ?
N4 C26 C27 C28 -2.8(17) . . . . ?
C25 C26 C27 C28 -179.1(10) . . . . ?
C26 C27 C28 C29 1.7(17) . . . . ?
C27 C28 C29 C30 179.8(12) . . . . ?
C27 C28 C29 C34 2.1(17) . . . . ?
C28 C29 C30 C31 -180.0(13) . . . . ?
C34 C29 C30 C31 -2.3(19) . . . . ?
C29 C30 C31 C32 1(2) . . . . ?
C30 C31 C32 C33 2(2) . . . . ?
C31 C32 C33 C34 -4.9(19) . . . . ?
C26 N4 C34 C33 -178.5(10) . . . . ?
Ru1 N4 C34 C33 4.5(16) . . . . ?
C26 N4 C34 C29 4.8(14) . . . . ?
Ru1 N4 C34 C29 -172.2(7) . . . . ?
C32 C33 C34 N4 -173.0(11) . . . . ?
C32 C33 C34 C29 3.8(17) . . . . ?
C30 C29 C34 N4 176.6(10) . . . . ?
C28 C29 C34 N4 -5.5(15) . . . . ?
C30 C29 C34 C33 -0.3(15) . . . . ?
C28 C29 C34 C33 177.6(10) . . . . ?
Ru2 O3 C35 O4 -169(3) . . . . ?
Ru2 O3 C35 C36 5(3) . . . . ?
C44 N8 C36 C37 2(4) . . . . ?
Ru2 N8 C36 C37 175(2) . . . . ?
C44 N8 C36 C35 177(2) . . . . ?
Ru2 N8 C36 C35 -9(3) . . . . ?
O3 C35 C36 N8 3(4) . . . . ?
O4 C35 C36 N8 177(3) . . . . ?
O3 C35 C36 C37 179(3) . . . . ?
O4 C35 C36 C37 -7(5) . . . . ?
N8 C36 C37 C38 -7(5) . . . . ?
C35 C36 C37 C38 178(3) . . . . ?
C36 C37 C38 C39 7(5) . . . . ?
C37 C38 C39 C40 178(3) . . . . ?
C37 C38 C39 C44 -3(4) . . . . ?
C38 C39 C40 C41 174(2) . . . . ?
C44 C39 C40 C41 -5(3) . . . . ?
C39 C40 C41 C42 6(2) . . . . ?
C40 C41 C42 C43 -4(2) . . . . ?
C41 C42 C43 C44 2(2) . . . . ?
C36 N8 C44 C43 176.9(16) . . . . ?
Ru2 N8 C44 C43 5(2) . . . . ?
C36 N8 C44 C39 2(2) . . . . ?
Ru2 N8 C44 C39 -169.3(12) . . . . ?
C42 C43 C44 N8 -175.4(13) . . . . ?
C42 C43 C44 C39 0(2) . . . . ?
C40 C39 C44 N8 176.8(15) . . . . ?
C38 C39 C44 N8 -2(3) . . . . ?
C40 C39 C44 C43 2(2) . . . . ?
C38 C39 C44 C43 -176.8(18) . . . . ?
C666 C555 C444 C333 -1.9(18) . . . . ?
C222 C333 C444 C555 -2(3) . . . . ?
C444 C555 C666 C777 5(4) . . . . ?
C222 C777 C666 C555 -5(4) . . . . ?
C444 C333 C222 C777 2(2) . . . . ?
C444 C333 C222 C111 179.1(16) . . . . ?
C666 C777 C222 C333 -0.8(18) . . . . ?
C666 C777 C222 C111 -175(3) . . . . ?
C111 C111 C222 C333 -45(3) 3_465 . . . ?
C111 C111 C222 C777 128(5) 3_465 . . . ?
