#------------------------------------------------------------------------------
#$Date: 2019-03-05 09:52:05 +0100 (mar 05 de mar de 2019) $
#$Revision: 213973 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/15/7011554.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_7011554
loop_
_publ_author_name
'Chakraborty, Soma'
'Laye, Rebecca H.'
'Munshi, Pradip'
'Paul, Rowena L.'
'Ward, Michael D.'
'Kumar Lahiri, Goutam'
_publ_section_title
;
 Dinuclear bis(bipyridine)ruthenium(ii) complexes
 [(bpy)2RuII{L}2--RuII(bpy)2]2+ incorporating thiouracil-based
 dianionic asymmetric bridging ligands: synthesis, structure, redox and
 spectroelectrochemical properties
;
_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2348
_journal_paper_doi               10.1039/b201468h
_journal_year                    2002
_chemical_formula_moiety         '[2](ClO4)2.H2O'
_chemical_formula_sum            'C45 H38 Cl2 N10 O10 Ru2 S'
_chemical_formula_weight         1183.95
_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                 124.033(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.660(5)
_cell_length_b                   15.466(2)
_cell_length_c                   21.098(3)
_cell_measurement_temperature    173(2)
_cell_volume                     9102(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens SMART Area Detector'
_diffrn_measurement_method
'ω rotation with narrow frames (0.3 degrees)'
_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  0.0609
_diffrn_reflns_av_sigmaI/netI    0.0858
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            28429
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.899
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   'Empirical, pseudo-azimuthal scan (SADABS)'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             4768
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         10414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0488P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.1042
_reflns_number_gt                6562
_reflns_number_total             10414
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b201468h.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7011554
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 1.017215(11) 0.73130(2) 0.112786(18) 0.02112(9) Uani 1 1 d . . .
N101 N 0.98205(11) 0.8360(2) 0.04409(18) 0.0238(8) Uani 1 1 d . . .
N111 N 1.03969(11) 0.8276(2) 0.19251(19) 0.0235(8) Uani 1 1 d . . .
N121 N 1.07937(11) 0.7386(2) 0.11620(18) 0.0231(8) Uani 1 1 d . . .
N131 N 1.05778(11) 0.6329(2) 0.18844(18) 0.0237(8) Uani 1 1 d . . .
C102 C 0.98732(15) 0.9111(3) 0.0812(2) 0.0291(10) Uani 1 1 d . . .
C103 C 0.95912(18) 0.9830(3) 0.0429(3) 0.0439(13) Uani 1 1 d . . .
H103 H 0.9628 1.0348 0.0699 0.053 Uiso 1 1 calc R . .
C104 C 0.92543(19) 0.9778(4) -0.0357(3) 0.0524(14) Uani 1 1 d . . .
H104 H 0.9053 1.0257 -0.0629 0.063 Uiso 1 1 calc R . .
C105 C 0.92164(18) 0.9035(3) -0.0734(3) 0.0423(12) Uani 1 1 d . . .
H105 H 0.8994 0.8995 -0.1272 0.051 Uiso 1 1 calc R . .
C106 C 0.95048(15) 0.8340(3) -0.0324(2) 0.0340(11) Uani 1 1 d . . .
H106 H 0.9479 0.7827 -0.0592 0.041 Uiso 1 1 calc R . .
C112 C 1.02159(14) 0.9083(3) 0.1647(2) 0.0263(9) Uani 1 1 d . . .
C113 C 1.03385(16) 0.9783(3) 0.2121(3) 0.0343(11) Uani 1 1 d . . .
H113 H 1.0222 1.0342 0.1912 0.041 Uiso 1 1 calc R . .
C114 C 1.06338(16) 0.9671(3) 0.2908(3) 0.0349(11) Uani 1 1 d . . .
H114 H 1.0720 1.0149 0.3243 0.042 Uiso 1 1 calc R . .
C115 C 1.07994(15) 0.8852(3) 0.3193(2) 0.0318(11) Uani 1 1 d . . .
H115 H 1.0992 0.8755 0.3730 0.038 Uiso 1 1 calc R . .
C116 C 1.06827(14) 0.8174(3) 0.2691(2) 0.0289(10) Uani 1 1 d . . .
H116 H 1.0808 0.7616 0.2892 0.035 Uiso 1 1 calc R . .
C122 C 1.11561(14) 0.6844(3) 0.1661(2) 0.0252(9) Uani 1 1 d . . .
C123 C 1.15964(15) 0.6849(3) 0.1742(3) 0.0328(11) Uani 1 1 d . . .
H123 H 1.1845 0.6470 0.2095 0.039 Uiso 1 1 calc R . .
C124 C 1.16681(16) 0.7408(3) 0.1306(3) 0.0388(12) Uani 1 1 d . . .
H124 H 1.1969 0.7430 0.1365 0.047 Uiso 1 1 calc R . .
C125 C 1.12951(16) 0.7937(3) 0.0782(3) 0.0349(11) Uani 1 1 d . . .
H125 H 1.1334 0.8313 0.0464 0.042 Uiso 1 1 calc R . .
C126 C 1.08645(15) 0.7916(3) 0.0724(2) 0.0301(10) Uani 1 1 d . . .
H126 H 1.0611 0.8285 0.0365 0.036 Uiso 1 1 calc R . .
C132 C 1.10310(14) 0.6244(3) 0.2066(2) 0.0243(9) Uani 1 1 d . . .
C133 C 1.13430(16) 0.5614(3) 0.2581(2) 0.0314(10) Uani 1 1 d . . .
H133 H 1.1661 0.5572 0.2709 0.038 Uiso 1 1 calc R . .
C134 C 1.11828(16) 0.5056(3) 0.2901(2) 0.0348(11) Uani 1 1 d . . .
H134 H 1.1389 0.4623 0.3252 0.042 Uiso 1 1 calc R . .
C135 C 1.07199(17) 0.5134(3) 0.2704(2) 0.0367(11) Uani 1 1 d . . .
H135 H 1.0603 0.4753 0.2917 0.044 Uiso 1 1 calc R . .
C136 C 1.04270(16) 0.5765(3) 0.2198(2) 0.0309(10) Uani 1 1 d . . .
H136 H 1.0107 0.5808 0.2063 0.037 Uiso 1 1 calc R . .
Ru2 Ru 0.823103(11) 0.58558(2) -0.081690(18) 0.02105(9) Uani 1 1 d . . .
N201 N 0.82881(12) 0.4728(2) -0.02677(18) 0.0243(8) Uani 1 1 d . . .
N211 N 0.75311(11) 0.5464(2) -0.14173(18) 0.0243(8) Uani 1 1 d . . .
N221 N 0.81246(11) 0.6665(2) -0.01731(17) 0.0212(7) Uani 1 1 d . . .
N231 N 0.81121(11) 0.6984(2) -0.13933(18) 0.0238(8) Uani 1 1 d . . .
C202 C 0.78704(15) 0.4314(3) -0.0509(2) 0.0261(10) Uani 1 1 d . . .
C203 C 0.78680(18) 0.3530(3) -0.0199(3) 0.0399(12) Uani 1 1 d . . .
H203 H 0.7572 0.3253 -0.0373 0.048 Uiso 1 1 calc R . .
C204 C 0.82878(19) 0.3150(3) 0.0355(3) 0.0431(13) Uani 1 1 d . . .
H204 H 0.8287 0.2608 0.0565 0.052 Uiso 1 1 calc R . .
C205 C 0.87145(18) 0.3568(3) 0.0606(3) 0.0382(12) Uani 1 1 d . . .
H205 H 0.9012 0.3318 0.0993 0.046 Uiso 1 1 calc R . .
C206 C 0.87007(16) 0.4351(3) 0.0287(2) 0.0301(10) Uani 1 1 d . . .
H206 H 0.8994 0.4640 0.0465 0.036 Uiso 1 1 calc R . .
C212 C 0.74424(14) 0.4754(3) -0.1133(2) 0.0268(10) Uani 1 1 d . . .
C213 C 0.69762(16) 0.4457(3) -0.1459(3) 0.0365(11) Uani 1 1 d . . .
H213 H 0.6919 0.3975 -0.1242 0.044 Uiso 1 1 calc R . .
C214 C 0.65985(16) 0.4861(4) -0.2094(3) 0.0416(13) Uani 1 1 d . . .
H214 H 0.6280 0.4657 -0.2325 0.050 Uiso 1 1 calc R . .
C215 C 0.66926(16) 0.5569(3) -0.2388(3) 0.0380(12) Uani 1 1 d . . .
H215 H 0.6439 0.5854 -0.2830 0.046 Uiso 1 1 calc R . .
C216 C 0.71609(15) 0.5863(3) -0.2034(2) 0.0326(10) Uani 1 1 d . . .
H216 H 0.7221 0.6359 -0.2233 0.039 Uiso 1 1 calc R . .
C222 C 0.80718(13) 0.7521(3) -0.0376(2) 0.0236(9) Uani 1 1 d . . .
C223 C 0.80496(14) 0.8162(3) 0.0062(2) 0.0304(10) Uani 1 1 d . . .
H223 H 0.8020 0.8752 -0.0084 0.036 Uiso 1 1 calc R . .
C224 C 0.80720(14) 0.7928(3) 0.0716(2) 0.0316(10) Uani 1 1 d . . .
H224 H 0.8058 0.8358 0.1025 0.038 Uiso 1 1 calc R . .
C225 C 0.81147(15) 0.7077(3) 0.0911(2) 0.0329(11) Uani 1 1 d . . .
H225 H 0.8126 0.6907 0.1353 0.040 Uiso 1 1 calc R . .
C226 C 0.81421(14) 0.6462(3) 0.0463(2) 0.0278(10) Uani 1 1 d . . .
H226 H 0.8175 0.5872 0.0610 0.033 Uiso 1 1 calc R . .
C232 C 0.80389(14) 0.7695(3) -0.1086(2) 0.0265(9) Uani 1 1 d . . .
C233 C 0.79321(15) 0.8490(3) -0.1442(3) 0.0331(11) Uani 1 1 d . . .
H233 H 0.7884 0.8978 -0.1219 0.040 Uiso 1 1 calc R . .
C234 C 0.78962(16) 0.8572(3) -0.2123(3) 0.0364(11) Uani 1 1 d . . .
H234 H 0.7816 0.9114 -0.2378 0.044 Uiso 1 1 calc R . .
C235 C 0.79762(16) 0.7868(3) -0.2430(3) 0.0356(11) Uani 1 1 d . . .
H235 H 0.7957 0.7916 -0.2895 0.043 Uiso 1 1 calc R . .
C236 C 0.80857(15) 0.7081(3) -0.2049(2) 0.0283(10) Uani 1 1 d . . .
H236 H 0.8144 0.6594 -0.2260 0.034 Uiso 1 1 calc R . .
S1 S 0.94188(4) 0.69690(7) 0.09779(6) 0.0262(2) Uani 1 1 d . . .
N3 N 0.97636(11) 0.6431(2) 0.02266(18) 0.0216(7) Uani 1 1 d . . .
N9 N 0.89580(11) 0.6016(2) -0.03254(18) 0.0233(8) Uani 1 1 d . . .
O8 O 0.85338(9) 0.52536(18) -0.13846(15) 0.0259(7) Uani 1 1 d . . .
C2 C 0.93565(14) 0.6407(3) 0.0218(2) 0.0219(9) Uani 1 1 d . . .
C4 C 0.97529(14) 0.6055(3) -0.0364(2) 0.0218(9) Uani 1 1 d . . .
C5 C 1.01887(15) 0.6153(3) -0.0384(2) 0.0315(10) Uani 1 1 d . . .
H5A H 1.0219 0.6757 -0.0492 0.047 Uiso 1 1 calc R . .
H5B H 1.0158 0.5782 -0.0785 0.047 Uiso 1 1 calc R . .
H5C H 1.0474 0.5986 0.0112 0.047 Uiso 1 1 calc R . .
C6 C 0.93574(15) 0.5622(3) -0.0931(2) 0.0287(10) Uani 1 1 d . . .
H6 H 0.9360 0.5342 -0.1330 0.034 Uiso 1 1 calc R . .
C7 C 0.89467(14) 0.5598(3) -0.0910(2) 0.0224(9) Uani 1 1 d . . .
Cl1 Cl 0.73120(5) 0.42789(8) 0.08790(8) 0.0451(3) Uani 1 1 d . . .
O11 O 0.76069(14) 0.4914(3) 0.0864(3) 0.0712(12) Uani 1 1 d . . .
O12 O 0.6865(2) 0.4381(5) 0.0209(3) 0.173(4) Uani 1 1 d . . .
O13 O 0.7260(2) 0.4399(3) 0.1488(3) 0.113(2) Uani 1 1 d . . .
O14 O 0.7469(2) 0.3444(3) 0.0915(4) 0.128(2) Uani 1 1 d . . .
Cl2 Cl 0.91583(6) 0.23817(10) 0.24611(9) 0.0557(4) Uani 1 1 d . . .
O21 O 0.89787(18) 0.1809(3) 0.1826(3) 0.0891(15) Uani 1 1 d . . .
O22 O 0.95103(17) 0.2916(4) 0.2509(3) 0.1024(17) Uani 1 1 d . . .
O23 O 0.8773(2) 0.2934(4) 0.2304(4) 0.136(2) Uani 1 1 d . . .
O24 O 0.9344(3) 0.1910(4) 0.3117(3) 0.166(3) Uani 1 1 d . . .
O100 O 0.95737(19) 0.1695(3) 0.1196(3) 0.0929(16) Uani 1 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'
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'
S S 0.1246 0.1234 '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
N111 Ru1 N101 78.94(13) . . ?
N111 Ru1 N121 91.74(12) . . ?
N101 Ru1 N121 98.91(13) . . ?
N111 Ru1 N131 96.90(13) . . ?
N101 Ru1 N131 174.90(13) . . ?
N121 Ru1 N131 78.14(13) . . ?
N111 Ru1 N3 165.07(12) . . ?
N101 Ru1 N3 92.64(13) . . ?
N121 Ru1 N3 101.82(12) . . ?
N131 Ru1 N3 92.05(13) . . ?
N111 Ru1 S1 98.33(9) . . ?
N101 Ru1 S1 86.18(9) . . ?
N121 Ru1 S1 169.46(10) . . ?
N131 Ru1 S1 97.42(9) . . ?
N3 Ru1 S1 68.57(9) . . ?
C106 N101 C102 118.1(4) . . ?
C106 N101 Ru1 125.8(3) . . ?
C102 N101 Ru1 115.5(3) . . ?
C116 N111 C112 117.9(4) . . ?
C116 N111 Ru1 125.9(3) . . ?
C112 N111 Ru1 116.1(3) . . ?
C126 N121 C122 118.4(3) . . ?
C126 N121 Ru1 125.1(3) . . ?
C122 N121 Ru1 116.5(3) . . ?
C136 N131 C132 118.0(4) . . ?
C136 N131 Ru1 125.8(3) . . ?
C132 N131 Ru1 116.2(3) . . ?
N101 C102 C103 121.6(4) . . ?
N101 C102 C112 115.3(4) . . ?
C103 C102 C112 122.9(4) . . ?
C102 C103 C104 118.8(5) . . ?
C105 C104 C103 119.4(5) . . ?
C104 C105 C106 119.2(5) . . ?
N101 C106 C105 122.7(4) . . ?
N111 C112 C113 121.8(4) . . ?
N111 C112 C102 113.8(4) . . ?
C113 C112 C102 124.4(4) . . ?
C112 C113 C114 119.7(4) . . ?
C115 C114 C113 118.7(4) . . ?
C114 C115 C116 119.4(4) . . ?
N111 C116 C115 122.4(4) . . ?
N121 C122 C123 121.4(4) . . ?
N121 C122 C132 114.3(3) . . ?
C123 C122 C132 124.2(4) . . ?
C124 C123 C122 119.6(4) . . ?
C123 C124 C125 119.0(4) . . ?
C124 C125 C126 119.5(4) . . ?
N121 C126 C125 122.0(4) . . ?
N131 C132 C133 121.6(4) . . ?
N131 C132 C122 114.6(4) . . ?
C133 C132 C122 123.7(4) . . ?
C134 C133 C132 119.2(4) . . ?
C135 C134 C133 119.0(4) . . ?
C136 C135 C134 119.8(4) . . ?
N131 C136 C135 122.4(4) . . ?
N221 Ru2 N231 79.70(13) . . ?
N221 Ru2 N201 98.24(13) . . ?
N231 Ru2 N201 174.88(13) . . ?
N221 Ru2 N211 91.35(12) . . ?
N231 Ru2 N211 96.35(13) . . ?
N201 Ru2 N211 78.96(14) . . ?
N221 Ru2 N9 101.18(12) . . ?
N231 Ru2 N9 88.79(13) . . ?
N201 Ru2 N9 96.22(13) . . ?
N211 Ru2 N9 167.14(13) . . ?
N221 Ru2 O8 162.11(12) . . ?
N231 Ru2 O8 91.95(12) . . ?
N201 Ru2 O8 91.29(12) . . ?
N211 Ru2 O8 105.38(11) . . ?
N9 Ru2 O8 62.54(11) . . ?
N221 Ru2 C7 132.67(12) . . ?
N231 Ru2 C7 88.08(13) . . ?
N201 Ru2 C7 96.71(13) . . ?
N211 Ru2 C7 135.63(13) . . ?
N9 Ru2 C7 32.46(12) . . ?
O8 Ru2 C7 30.25(11) . . ?
C206 N201 C202 118.0(4) . . ?
C206 N201 Ru2 125.9(3) . . ?
C202 N201 Ru2 116.1(3) . . ?
C216 N211 C212 118.8(4) . . ?
C216 N211 Ru2 125.8(3) . . ?
C212 N211 Ru2 115.2(3) . . ?
C226 N221 C222 117.5(3) . . ?
C226 N221 Ru2 126.9(3) . . ?
C222 N221 Ru2 115.4(3) . . ?
C236 N231 C232 118.1(4) . . ?
C236 N231 Ru2 126.1(3) . . ?
C232 N231 Ru2 115.7(3) . . ?
N201 C202 C203 121.0(4) . . ?
N201 C202 C212 114.2(4) . . ?
C203 C202 C212 124.7(4) . . ?
C204 C203 C202 120.5(4) . . ?
C203 C204 C205 118.9(5) . . ?
C206 C205 C204 118.8(4) . . ?
N201 C206 C205 122.8(4) . . ?
N211 C212 C213 120.9(4) . . ?
N211 C212 C202 115.0(3) . . ?
C213 C212 C202 124.1(4) . . ?
C214 C213 C212 120.1(5) . . ?
C213 C214 C215 118.6(4) . . ?
C214 C215 C216 119.7(4) . . ?
N211 C216 C215 121.8(5) . . ?
N221 C222 C223 121.9(4) . . ?
N221 C222 C232 114.8(4) . . ?
C223 C222 C232 123.3(4) . . ?
C222 C223 C224 119.0(4) . . ?
C225 C224 C223 119.3(4) . . ?
C224 C225 C226 119.7(4) . . ?
N221 C226 C225 122.6(4) . . ?
N231 C232 C233 121.4(4) . . ?
N231 C232 C222 114.0(4) . . ?
C233 C232 C222 124.6(4) . . ?
C234 C233 C232 119.6(4) . . ?
C235 C234 C233 119.7(4) . . ?
C234 C235 C236 118.8(4) . . ?
N231 C236 C235 122.5(4) . . ?
C2 S1 Ru1 78.88(13) . . ?
C4 N3 C2 117.8(3) . . ?
C4 N3 Ru1 140.8(3) . . ?
C2 N3 Ru1 100.0(2) . . ?
C2 N9 C7 119.8(3) . . ?
C2 N9 Ru2 145.9(3) . . ?
C7 N9 Ru2 93.6(2) . . ?
C7 O8 Ru2 91.7(2) . . ?
N9 C2 N3 123.3(4) . . ?
N9 C2 S1 124.7(3) . . ?
N3 C2 S1 112.0(3) . . ?
N3 C4 C6 121.7(3) . . ?
N3 C4 C5 117.3(3) . . ?
C6 C4 C5 121.0(4) . . ?
C4 C6 C7 118.6(4) . . ?
O8 C7 N9 111.6(3) . . ?
O8 C7 C6 129.7(4) . . ?
N9 C7 C6 118.7(4) . . ?
O8 C7 Ru2 58.06(19) . . ?
N9 C7 Ru2 53.93(19) . . ?
C6 C7 Ru2 169.3(3) . . ?
O12 Cl1 O14 109.1(5) . . ?
O12 Cl1 O13 107.4(4) . . ?
O14 Cl1 O13 108.3(3) . . ?
O12 Cl1 O11 105.9(3) . . ?
O14 Cl1 O11 113.6(3) . . ?
O13 Cl1 O11 112.3(3) . . ?
O24 Cl2 O22 110.7(4) . . ?
O24 Cl2 O23 113.4(4) . . ?
O22 Cl2 O23 106.5(4) . . ?
O24 Cl2 O21 109.4(3) . . ?
O22 Cl2 O21 109.3(3) . . ?
O23 Cl2 O21 107.5(4) . . ?
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 N111 2.048(3) . ?
Ru1 N101 2.050(3) . ?
Ru1 N121 2.056(3) . ?
Ru1 N131 2.071(3) . ?
Ru1 N3 2.107(3) . ?
Ru1 S1 2.4321(11) . ?
N101 C106 1.347(5) . ?
N101 C102 1.356(5) . ?
N111 C116 1.350(5) . ?
N111 C112 1.368(5) . ?
N121 C126 1.353(5) . ?
N121 C122 1.365(5) . ?
N131 C136 1.353(5) . ?
N131 C132 1.355(5) . ?
C102 C103 1.390(6) . ?
C102 C112 1.470(6) . ?
C103 C104 1.393(7) . ?
C104 C105 1.361(7) . ?
C105 C106 1.381(6) . ?
C112 C113 1.371(6) . ?
C113 C114 1.388(6) . ?
C114 C115 1.379(6) . ?
C115 C116 1.382(6) . ?
C122 C123 1.394(6) . ?
C122 C132 1.474(6) . ?
C123 C124 1.377(6) . ?
C124 C125 1.384(6) . ?
C125 C126 1.385(6) . ?
C132 C133 1.398(6) . ?
C133 C134 1.378(6) . ?
C134 C135 1.375(6) . ?
C135 C136 1.373(6) . ?
Ru2 N221 2.021(3) . ?
Ru2 N231 2.034(3) . ?
Ru2 N201 2.043(3) . ?
Ru2 N211 2.045(3) . ?
Ru2 N9 2.070(3) . ?
Ru2 O8 2.170(3) . ?
Ru2 C7 2.556(4) . ?
N201 C206 1.349(5) . ?
N201 C202 1.358(5) . ?
N211 C216 1.345(5) . ?
N211 C212 1.362(5) . ?
N221 C226 1.348(5) . ?
N221 C222 1.372(5) . ?
N231 C236 1.344(5) . ?
N231 C232 1.367(5) . ?
C202 C203 1.380(6) . ?
C202 C212 1.466(6) . ?
C203 C204 1.364(7) . ?
C204 C205 1.382(7) . ?
C205 C206 1.374(6) . ?
C212 C213 1.392(6) . ?
C213 C214 1.377(7) . ?
C214 C215 1.379(7) . ?
C215 C216 1.390(6) . ?
C222 C223 1.386(6) . ?
C222 C232 1.464(5) . ?
C223 C224 1.388(6) . ?
C224 C225 1.364(7) . ?
C225 C226 1.379(6) . ?
C232 C233 1.379(6) . ?
C233 C234 1.379(6) . ?
C234 C235 1.369(6) . ?
C235 C236 1.389(6) . ?
S1 C2 1.731(4) . ?
N3 C4 1.359(5) . ?
N3 C2 1.360(5) . ?
N9 C2 1.326(5) . ?
N9 C7 1.374(5) . ?
O8 C7 1.288(4) . ?
C4 C6 1.367(6) . ?
C4 C5 1.498(5) . ?
C6 C7 1.408(5) . ?
Cl1 O12 1.380(5) . ?
Cl1 O14 1.381(4) . ?
Cl1 O13 1.402(4) . ?
Cl1 O11 1.409(4) . ?
Cl2 O24 1.368(5) . ?
Cl2 O22 1.402(5) . ?
Cl2 O23 1.427(5) . ?
Cl2 O21 1.427(4) . ?
