#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008499.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_2008499
loop_
_publ_author_name
'Stadler, E.'
'Stadler, C. C.'
'de Peixoto, C. R.'
'Vencato, I.'
_publ_section_title
;
Sodium hydrogen bis[dichloro(dihydrogen
ethylenediaminetetraacetato-O,N,N',O')ruthenium(III)]
nonahydrate
;
_journal_issue 5
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first IUC9900051
_journal_volume 55
_journal_year 1999
_chemical_formula_iupac 'Na H [Ru Cl2 (C10 H14 N2 O8)]2, 9H2 O'
_chemical_formula_structural 'NaH[Ru(H~2~edta)Cl~2~]~2~, 9H~2~O'
_chemical_formula_sum 'C20 H47 Cl4 N4 Na O25 Ru2'
_chemical_formula_weight 1110.55
_chemical_name_systematic
;
Sodium hydrogen dichloro(ethylenediaminetetra-acetate) ruthenium(III)
eneahydrate
;
_space_group_IT_number 4
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall 'P 2yb'
_symmetry_space_group_name_H-M 'P 1 21 1'
_cell_angle_alpha 90.00
_cell_angle_beta 90.00(3)
_cell_angle_gamma 90.00
_cell_formula_units_Z 2
_cell_length_a 8.332(2)
_cell_length_b 13.766(3)
_cell_length_c 17.264(4)
_cell_measurement_reflns_used 25
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 15.62
_cell_measurement_theta_min 9.68
_cell_volume 1980.2(8)
_computing_cell_refinement 'SET4 in CAD-4 EXPRESS'
_computing_data_collection 'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction 'MolEN (Fair, 1990)'
_computing_publication_material
;
SHELXL97. All calculations were performed on a DEC 3000 AXP and PC/486 computer
;
_computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution 'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature 293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type 'Nonius CAD-4'
_diffrn_measurement_method \w-2\q
_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 0.015
_diffrn_reflns_av_sigmaI/netI 0.018
_diffrn_reflns_limit_h_max 9
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_k_max 16
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_l_max 20
_diffrn_reflns_limit_l_min -20
_diffrn_reflns_number 3886
_diffrn_reflns_theta_full 24.97
_diffrn_reflns_theta_max 25
_diffrn_reflns_theta_min 2.36
_diffrn_standards_decay_% -1.8
_diffrn_standards_interval_time 60
_diffrn_standards_number 3
_exptl_absorpt_coefficient_mu 1.137
_exptl_absorpt_correction_T_max 0.744
_exptl_absorpt_correction_T_min 0.614
_exptl_absorpt_correction_type '\y scan'
_exptl_absorpt_process_details '(MolEN; Fair, 1990)'
_exptl_crystal_colour yellow
_exptl_crystal_density_diffrn 1.863
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description prismatic
_exptl_crystal_F_000 1124
_exptl_crystal_size_max 0.50
_exptl_crystal_size_mid 0.46
_exptl_crystal_size_min 0.26
_refine_diff_density_max 0.670
_refine_diff_density_min -0.588
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack -0.02(3)
_refine_ls_extinction_coef 0.0100(4)
_refine_ls_extinction_method SHELXL97
_refine_ls_goodness_of_fit_ref 1.082
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 506
_refine_ls_number_reflns 3621
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.082
_refine_ls_R_factor_all 0.023
_refine_ls_R_factor_gt 0.023
_refine_ls_shift/su_max 0.003
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w = 1/[\s^2^(Fo^2^)+(0.0371P)^2^+1.6968P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_ref 0.062
_reflns_number_gt 3564
_reflns_number_total 3621
_reflns_threshold_expression I>2\s(I)
_[local]_cod_data_source_file qb0080.cif
_[local]_cod_data_source_block I
_[local]_cod_cif_authors_sg_H-M 'P 21'
_cod_database_code 2008499
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_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_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Ru 0.11442(4) 0.45125(2) 0.065277(19) 0.01975(11) Uani d . 1 Ru
Cl1 0.24002(16) 0.30796(9) 0.02004(8) 0.0328(3) Uani d . 1 Cl
Cl2 -0.03082(16) 0.35754(11) 0.15959(8) 0.0390(3) Uani d . 1 Cl
O1 -0.3766(5) 0.6747(3) 0.1416(3) 0.0448(10) Uani d . 1 O
O2 -0.1434(4) 0.7398(3) 0.1784(2) 0.0359(8) Uani d . 1 O
H2O -0.2051 0.7841 0.1972 0.043 Uiso d . 1 H
O3 0.2924(4) 0.4772(3) 0.14152(18) 0.0284(8) Uani d . 1 O
O4 0.3540(5) 0.5470(4) 0.2514(2) 0.0471(10) Uani d . 1 O
O5 -0.0577(4) 0.4374(3) -0.0172(2) 0.0295(8) Uani d . 1 O
O6 -0.0881(5) 0.4305(4) -0.1445(2) 0.0486(12) Uani d . 1 O
O7 0.6310(4) 0.5845(4) -0.0747(2) 0.0428(10) Uani d . 1 O
H7O 0.6766 0.6244 -0.1231 0.051 Uiso d . 1 H
O8 0.4106(5) 0.6332(4) -0.1375(2) 0.0436(10) Uani d . 1 O
N1 0.0353(5) 0.5853(3) 0.1134(2) 0.0240(8) Uani d . 1 N
N2 0.2116(5) 0.5386(3) -0.0240(2) 0.0211(8) Uani d . 1 N
C1 -0.2315(6) 0.6746(4) 0.1449(3) 0.0283(11) Uani d . 1 C
C2 -0.1424(6) 0.5894(4) 0.1086(3) 0.0267(10) Uani d . 1 C
H2A -0.1838 0.5304 0.1321 0.040 Uiso calc R 1 H
H2B -0.1713 0.5873 0.0542 0.040 Uiso calc R 1 H
C3 0.2607(6) 0.5353(4) 0.1984(3) 0.0288(11) Uani d . 1 C
C4 0.0992(6) 0.5861(4) 0.1943(3) 0.0289(11) Uani d . 1 C
H4A 0.0238 0.5536 0.2284 0.043 Uiso calc R 1 H
H4B 0.1107 0.6527 0.2118 0.043 Uiso calc R 1 H
C5 -0.0099(6) 0.4505(4) -0.0878(3) 0.0289(10) Uani d . 1 C
C6 0.1597(6) 0.4913(4) -0.0975(3) 0.0273(11) Uani d . 1 C
H6A 0.2333 0.4393 -0.1106 0.041 Uiso calc R 1 H
H6B 0.1611 0.5384 -0.1393 0.041 Uiso calc R 1 H
C7 0.4751(6) 0.5937(4) -0.0833(3) 0.0296(11) Uani d . 1 C
C8 0.3892(5) 0.5447(4) -0.0173(3) 0.0248(10) Uani d . 1 C
H8A 0.4312 0.4793 -0.0122 0.037 Uiso calc R 1 H
H8B 0.4148 0.5793 0.0301 0.037 Uiso calc R 1 H
C9 0.1179(6) 0.6641(4) 0.0675(3) 0.0271(11) Uani d . 1 C
H9A 0.0582 0.7243 0.0723 0.041 Uiso calc R 1 H
H9B 0.2248 0.6747 0.0880 0.041 Uiso calc R 1 H
C10 0.1285(6) 0.6355(4) -0.0160(3) 0.0261(10) Uani d . 1 C
H10A 0.1878 0.6845 -0.0445 0.039 Uiso calc R 1 H
H10B 0.0215 0.6314 -0.0379 0.039 Uiso calc R 1 H
Ru' 0.09192(4) 0.50674(2) -0.440683(18) 0.01676(11) Uani d . 1 Ru
Cl1' 0.24922(14) 0.64359(9) -0.46813(7) 0.0264(3) Uani d . 1 Cl
Cl2' -0.03747(15) 0.59542(10) -0.33844(7) 0.0331(3) Uani d . 1 Cl
O1' -0.4314(4) 0.2936(3) -0.3951(2) 0.0354(8) Uani d . 1 O
H1O' -0.4956 0.2343 -0.3755 0.042 Uiso d . 1 H
O2' -0.2119(4) 0.2211(3) -0.3470(2) 0.0348(8) Uani d . 1 O
O3' 0.2581(3) 0.4598(3) -0.36135(17) 0.0237(7) Uani d . 1 O
O4' 0.2852(4) 0.3723(3) -0.25346(19) 0.0310(8) Uani d . 1 O
O5' -0.0760(4) 0.5423(3) -0.51984(18) 0.0232(7) Uani d . 1 O
O6' -0.1210(4) 0.5548(3) -0.6467(2) 0.0402(10) Uani d . 1 O
O7' 0.5952(4) 0.3713(4) -0.5912(2) 0.0453(11) Uani d . 1 O
H7O' 0.6297 0.3250 -0.6340 0.054 Uiso d . 1 H
O8' 0.3733(4) 0.3276(3) -0.6560(2) 0.0345(8) Uani d . 1 O
N1' -0.0111(4) 0.3721(3) -0.4057(2) 0.0202(8) Uani d . 1 N
N2' 0.1789(4) 0.4275(3) -0.5375(2) 0.0189(8) Uani d . 1 N
C1' -0.2759(6) 0.2864(4) -0.3820(3) 0.0254(10) Uani d . 1 C
C2' -0.1882(5) 0.3729(4) -0.4156(3) 0.0230(9) Uani d . 1 C
H2'1 -0.2120 0.3764 -0.4705 0.034 Uiso calc R 1 H
H2'2 -0.2302 0.4314 -0.3917 0.034 Uiso calc R 1 H
C3' 0.2057(5) 0.3987(4) -0.3108(3) 0.0221(9) Uani d . 1 C
C4' 0.0376(5) 0.3582(4) -0.3234(3) 0.0248(10) Uani d . 1 C
H4'1 0.0359 0.2896 -0.3107 0.037 Uiso calc R 1 H
H4'2 -0.0377 0.3913 -0.2897 0.037 Uiso calc R 1 H
C5' -0.0354(6) 0.5295(4) -0.5928(3) 0.0240(11) Uani d . 1 C
C6' 0.1262(6) 0.4847(3) -0.6066(2) 0.0238(11) Uani d . 1 C
H6'1 0.1210 0.4423 -0.6515 0.036 Uiso calc R 1 H
H6'2 0.2040 0.5353 -0.6173 0.036 Uiso calc R 1 H
C7' 0.4381(6) 0.3662(4) -0.6022(3) 0.0264(10) Uani d . 1 C
C8' 0.3554(6) 0.4162(4) -0.5332(3) 0.0256(10) Uani d . 1 C
H8'1 0.3804 0.3795 -0.4868 0.038 Uiso calc R 1 H
H8'2 0.4023 0.4803 -0.5271 0.038 Uiso calc R 1 H
C9' 0.0704(6) 0.2963(4) -0.4549(3) 0.0233(10) Uani d . 1 C
H9'1 0.1750 0.2816 -0.4333 0.035 Uiso calc R 1 H
H9'2 0.0072 0.2372 -0.4546 0.035 Uiso calc R 1 H
C10' 0.0898(5) 0.3313(4) -0.5371(3) 0.0228(9) Uani d . 1 C
H10C -0.0148 0.3394 -0.5608 0.034 Uiso calc R 1 H
H10D 0.1493 0.2837 -0.5669 0.034 Uiso calc R 1 H
Na 0.5087(3) 0.7265(2) 0.75731(13) 0.0378(4) Uani d . 1 Na
O1W 0.2449(5) 0.7650(3) 0.6982(2) 0.0429(10) Uani d . 1 O
H1W1 0.2068 0.7151 0.6804 0.051 Uiso d . 1 H
H2W1 0.1628 0.7941 0.7223 0.051 Uiso d . 1 H
O2W 0.2253(5) 0.1833(4) 0.1895(2) 0.0441(10) Uani d . 1 O
H1W2 0.1635 0.2384 0.1789 0.053 Uiso d . 1 H
H2W2 0.1932 0.1672 0.2370 0.053 Uiso d . 1 H
O3W 0.4408(6) 0.8602(4) 0.8425(3) 0.0628(14) Uani d . 1 O
H1W3 0.4126 0.8530 0.8913 0.075 Uiso d . 1 H
H2W3 0.5385 0.9022 0.8394 0.075 Uiso d . 1 H
O4W 0.4723(4) 0.0809(3) 0.3198(2) 0.0411(9) Uani d . 1 O
H1W4 0.4049 0.1113 0.3627 0.049 Uiso d . 1 H
H2W4 0.5644 0.0520 0.3377 0.049 Uiso d . 1 H
O5W 0.3440(5) 0.8389(4) 0.0011(2) 0.0471(10) Uani d . 1 O
H1W5 0.2446 0.8615 -0.0004 0.057 Uiso d . 1 H
H2W5 0.3906 0.8406 0.0461 0.057 Uiso d . 1 H
O6W 0.3584(5) 0.1393(4) 0.4643(3) 0.0544(12) Uani d . 1 O
H1W6 0.2702 0.1052 0.4873 0.065 Uiso d . 1 H
H2W6 0.4007 0.1411 0.5145 0.065 Uiso d . 1 H
O7W 0.4797(6) 0.8440(5) 0.1319(3) 0.0691(16) Uani d . 1 O
H1W7 0.5278 0.7892 0.1347 0.083 Uiso d . 1 H
H2W7 0.4478 0.8779 0.1827 0.083 Uiso d . 1 H
O8W 0.4337(6) 0.1318(5) 0.6435(4) 0.085(2) Uani d . 1 O
H1W8 0.3394 0.1073 0.6438 0.102 Uiso d . 1 H
H2W8 0.4818 0.1141 0.6824 0.102 Uiso d . 1 H
O9W 0.3442(4) 0.9325(3) 0.2356(2) 0.0468(11) Uani d . 1 O
H1W9 0.3777 0.9722 0.2709 0.056 Uiso d . 1 H
H2W9 0.2520 0.9493 0.2174 0.056 Uiso d . 1 H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ru 0.02184(18) 0.0178(2) 0.01965(19) -0.00052(15) 0.00019(13) 0.00097(14)
Cl1 0.0373(7) 0.0225(6) 0.0387(7) 0.0056(5) 0.0032(5) -0.0030(5)
Cl2 0.0388(7) 0.0330(8) 0.0451(7) -0.0001(6) 0.0128(6) 0.0149(6)
O1 0.029(2) 0.041(2) 0.065(3) 0.0018(18) 0.0089(18) -0.011(2)
O2 0.0328(18) 0.036(2) 0.0386(19) 0.0073(16) -0.0027(15) -0.0173(17)
O3 0.0287(17) 0.033(2) 0.0240(16) 0.0034(14) -0.0030(13) 0.0001(14)
O4 0.044(2) 0.067(3) 0.0304(18) -0.002(2) -0.0105(16) -0.009(2)
O5 0.0274(16) 0.030(2) 0.0310(17) -0.0035(15) -0.0035(13) -0.0031(15)
O6 0.039(2) 0.071(3) 0.036(2) 0.003(2) -0.0117(17) -0.015(2)
O7 0.0283(19) 0.050(3) 0.050(2) -0.0024(19) 0.0034(16) 0.012(2)
O8 0.039(2) 0.056(3) 0.036(2) -0.003(2) 0.0029(17) 0.020(2)
N1 0.028(2) 0.023(2) 0.0211(19) -0.0026(17) 0.0053(16) 0.0004(17)
N2 0.0275(19) 0.0167(19) 0.0190(17) 0.0006(16) -0.0008(15) 0.0016(15)
C1 0.036(3) 0.028(3) 0.021(2) 0.009(2) 0.0045(19) 0.003(2)
C2 0.026(2) 0.022(2) 0.033(2) 0.001(2) 0.0006(19) -0.002(2)
C3 0.034(3) 0.033(3) 0.019(2) -0.007(2) -0.0008(19) 0.004(2)
C4 0.033(3) 0.035(3) 0.019(2) 0.003(2) -0.0005(19) -0.007(2)
C5 0.031(2) 0.030(3) 0.026(2) 0.007(2) -0.0067(19) -0.006(2)
C6 0.032(2) 0.029(3) 0.021(2) -0.004(2) 0.0015(18) -0.002(2)
C7 0.036(3) 0.024(3) 0.030(2) -0.001(2) 0.005(2) -0.001(2)
C8 0.024(2) 0.024(2) 0.026(2) -0.0012(19) 0.0017(18) -0.001(2)
C9 0.026(3) 0.024(3) 0.032(3) 0.000(2) 0.008(2) 0.001(2)
C10 0.030(2) 0.022(2) 0.027(2) 0.002(2) 0.0021(19) 0.002(2)
Ru' 0.01860(17) 0.01519(19) 0.01649(17) 0.00013(14) 0.00027(12) -0.00033(14)
Cl1' 0.0293(6) 0.0194(6) 0.0306(6) -0.0047(5) 0.0012(5) 0.0038(5)
Cl2' 0.0363(6) 0.0326(7) 0.0302(6) 0.0005(5) 0.0101(5) -0.0108(6)
O1' 0.0180(16) 0.040(2) 0.048(2) -0.0046(15) -0.0020(15) 0.0077(18)
O2' 0.0329(18) 0.031(2) 0.041(2) -0.0081(16) -0.0051(15) 0.0112(17)
O3' 0.0226(15) 0.0251(17) 0.0235(14) -0.0051(15) -0.0035(12) 0.0044(15)
O4' 0.0297(17) 0.038(2) 0.0256(16) -0.0089(16) -0.0095(14) 0.0118(16)
O5' 0.0196(15) 0.0257(18) 0.0244(16) 0.0032(13) -0.0022(12) 0.0002(14)
O6' 0.0343(19) 0.058(3) 0.0287(18) 0.0151(19) -0.0047(15) 0.0054(19)
O7' 0.0227(18) 0.068(3) 0.045(2) 0.0068(19) 0.0032(16) -0.019(2)
O8' 0.0359(19) 0.039(2) 0.0287(18) 0.0047(17) 0.0041(15) -0.0089(17)
N1' 0.0164(18) 0.0192(19) 0.0251(19) -0.0028(15) 0.0001(14) 0.0003(16)
N2' 0.0183(17) 0.019(2) 0.0189(17) 0.0016(15) 0.0025(13) 0.0006(15)
C1' 0.028(2) 0.027(3) 0.022(2) -0.004(2) -0.0029(18) -0.004(2)
C2' 0.021(2) 0.025(2) 0.023(2) -0.0019(19) -0.0043(17) 0.0006(19)
C3' 0.026(2) 0.019(2) 0.021(2) -0.004(2) -0.0002(18) -0.0006(19)
C4' 0.021(2) 0.031(3) 0.022(2) -0.007(2) 0.0004(17) 0.003(2)
C5' 0.030(2) 0.024(3) 0.018(2) 0.0016(19) -0.0026(18) 0.0029(18)
C6' 0.030(2) 0.026(3) 0.0154(19) 0.0048(18) -0.0014(17) 0.0038(18)
C7' 0.026(2) 0.028(3) 0.025(2) 0.009(2) 0.0053(19) -0.001(2)
C8' 0.020(2) 0.031(3) 0.025(2) 0.005(2) 0.0022(18) -0.005(2)
C9' 0.021(2) 0.014(2) 0.035(2) 0.0020(18) 0.0018(19) 0.000(2)
C10' 0.025(2) 0.021(2) 0.022(2) -0.0005(19) -0.0005(17) -0.0042(19)
Na 0.0427(11) 0.0384(10) 0.0324(10) -0.0026(9) 0.0049(8) 0.0080(8)
O1W 0.037(2) 0.043(2) 0.048(2) -0.0143(19) 0.0136(18) -0.016(2)
O2W 0.043(2) 0.053(3) 0.036(2) 0.017(2) 0.0135(17) 0.011(2)
O3W 0.046(3) 0.071(4) 0.071(3) -0.020(2) 0.010(2) -0.025(3)
O4W 0.0311(19) 0.050(2) 0.042(2) 0.0086(18) -0.0029(16) 0.0069(19)
O5W 0.034(2) 0.058(3) 0.049(2) 0.005(2) -0.0046(17) -0.010(2)
O6W 0.035(2) 0.078(3) 0.050(2) -0.012(2) -0.0005(18) 0.013(3)
O7W 0.079(3) 0.072(4) 0.057(3) 0.037(3) -0.024(2) -0.019(3)
O8W 0.057(3) 0.090(5) 0.108(4) -0.041(3) -0.041(3) 0.061(4)
O9W 0.0337(19) 0.062(3) 0.045(2) 0.0059(19) -0.0079(16) -0.005(2)
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'
Na Na 0.0362 0.0249 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O3 Ru O5 . . 174.23(14)
O3 Ru N2 . . 95.37(14)
O5 Ru N2 . . 79.20(14)
O3 Ru N1 . . 79.61(14)
O5 Ru N1 . . 97.82(15)
N2 Ru N1 . . 84.84(15)
O3 Ru Cl1 . . 92.16(10)
O5 Ru Cl1 . . 90.17(11)
N2 Ru Cl1 . . 93.66(11)
N1 Ru Cl1 . . 171.44(11)
O3 Ru Cl2 . . 91.32(10)
O5 Ru Cl2 . . 93.96(11)
N2 Ru Cl2 . . 172.27(11)
N1 Ru Cl2 . . 92.59(11)
Cl1 Ru Cl2 . . 89.93(5)
C3 O3 Ru . . 117.0(3)
C5 O5 Ru . . 115.4(3)
C7 O8 Na . 1_554 133.1(4)
C2 N1 C4 . . 113.9(4)
C2 N1 C9 . . 113.5(4)
C4 N1 C9 . . 108.8(4)
C2 N1 Ru . . 108.7(3)
C4 N1 Ru . . 105.1(3)
C9 N1 Ru . . 106.1(3)
C8 N2 C6 . . 112.4(4)
C8 N2 C10 . . 113.5(4)
C6 N2 C10 . . 109.3(4)
C8 N2 Ru . . 110.9(3)
C6 N2 Ru . . 105.1(3)
C10 N2 Ru . . 105.1(3)
O1 C1 O2 . . 125.9(5)
O1 C1 C2 . . 117.9(5)
O2 C1 C2 . . 116.2(4)
N1 C2 C1 . . 119.5(4)
O4 C3 O3 . . 121.6(5)
O4 C3 C4 . . 122.8(5)
O3 C3 C4 . . 115.6(4)
N1 C4 C3 . . 110.8(4)
O6 C5 O5 . . 124.4(5)
O6 C5 C6 . . 119.5(5)
O5 C5 C6 . . 116.0(4)
N2 C6 C5 . . 109.6(4)
O8 C7 O7 . . 124.8(5)
O8 C7 C8 . . 125.2(5)
O7 C7 C8 . . 110.0(4)
N2 C8 C7 . . 116.1(4)
C10 C9 N1 . . 110.1(4)
C9 C10 N2 . . 110.3(4)
O5' Ru' O3' . . 175.69(15)
O5' Ru' N2' . . 80.09(14)
O3' Ru' N2' . . 97.67(14)
O5' Ru' N1' . . 97.11(14)
O3' Ru' N1' . . 78.97(14)
N2' Ru' N1' . . 85.03(14)
O5' Ru' Cl1' . . 93.20(10)
O3' Ru' Cl1' . . 90.62(10)
N2' Ru' Cl1' . . 93.61(10)
N1' Ru' Cl1' . . 169.20(10)
O5' Ru' Cl2' . . 93.63(10)
O3' Ru' Cl2' . . 88.41(10)
N2' Ru' Cl2' . . 173.13(10)
N1' Ru' Cl2' . . 93.06(11)
Cl1' Ru' Cl2' . . 89.49(5)
C3' O3' Ru' . . 115.4(3)
C5' O5' Ru' . . 116.0(3)
C7' O8' Na . 2_645 128.8(3)
C2' N1' C4' . . 112.4(3)
C2' N1' C9' . . 112.8(4)
C4' N1' C9' . . 109.0(4)
C2' N1' Ru' . . 111.2(3)
C4' N1' Ru' . . 105.8(3)
C9' N1' Ru' . . 105.1(3)
C8' N2' C6' . . 112.8(4)
C8' N2' C10' . . 113.2(4)
C6' N2' C10' . . 108.6(3)
C8' N2' Ru' . . 110.7(3)
C6' N2' Ru' . . 104.9(3)
C10' N2' Ru' . . 106.1(3)
O2' C1' O1' . . 125.1(5)
O2' C1' C2' . . 124.4(4)
O1' C1' C2' . . 110.5(4)
N1' C2' C1' . . 115.5(4)
O4' C3' O3' . . 123.3(4)
O4' C3' C4' . . 119.7(4)
O3' C3' C4' . . 117.0(4)
N1' C4' C3' . . 109.8(4)
O6' C5' O5' . . 122.7(4)
O6' C5' C6' . . 121.3(4)
O5' C5' C6' . . 116.0(4)
N2' C6' C5' . . 110.7(4)
O8' C7' O7' . . 125.4(5)
O8' C7' C8' . . 126.6(4)
O7' C7' C8' . . 107.9(4)
N2' C8' C7' . . 116.9(4)
C10' C9' N1' . . 111.0(4)
C9' C10' N2' . . 109.6(4)
O8 Na O4W 1_556 2_656 89.75(18)
O8 Na O3W 1_556 . 82.32(19)
O4W Na O3W 2_656 . 169.09(18)
O8 Na O8' 1_556 2_655 175.34(18)
O4W Na O8' 2_656 2_655 92.94(16)
O3W Na O8' . 2_655 95.49(19)
O8 Na O2W 1_556 2_656 83.94(15)
O4W Na O2W 2_656 2_656 86.94(16)
O3W Na O2W . 2_656 99.58(18)
O8' Na O2W 2_655 2_656 92.40(15)
O8 Na O1W 1_556 . 97.22(17)
O4W Na O1W 2_656 . 90.48(16)
O3W Na O1W . . 83.14(18)
O8' Na O1W 2_655 . 86.57(15)
O2W Na O1W 2_656 . 177.2(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ru O3 . 2.015(3)
Ru O5 . 2.030(3)
Ru N2 . 2.116(4)
Ru N1 . 2.128(4)
Ru Cl1 . 2.3656(14)
Ru Cl2 . 2.4041(14)
O1 C1 . 1.210(6)
O2 C1 . 1.295(7)
O3 C3 . 1.293(6)
O4 C3 . 1.213(6)
O5 C5 . 1.295(6)
O6 C5 . 1.209(6)
O7 C7 . 1.313(6)
O8 C7 . 1.209(7)
O8 Na 1_554 2.369(4)
N1 C2 . 1.484(6)
N1 C4 . 1.496(6)
N1 C9 . 1.508(6)
N2 C8 . 1.486(6)
N2 C6 . 1.489(6)
N2 C10 . 1.509(6)
C1 C2 . 1.524(7)
C3 C4 . 1.518(7)
C5 C6 . 1.530(7)
C7 C8 . 1.505(7)
C9 C10 . 1.498(6)
Ru' O5' . 2.016(3)
Ru' O3' . 2.052(3)
Ru' N2' . 2.123(4)
Ru' N1' . 2.129(4)
Ru' Cl1' . 2.3433(13)
Ru' Cl2' . 2.4017(13)
O1' C1' . 1.318(6)
O2' C1' . 1.208(6)
O3' C3' . 1.288(6)
O4' C3' . 1.246(6)
O5' C5' . 1.316(6)
O6' C5' . 1.223(6)
O7' C7' . 1.324(6)
O8' C7' . 1.199(6)
O8' Na 2_645 2.442(4)
N1' C2' . 1.486(5)
N1' C4' . 1.490(6)
N1' C9' . 1.507(6)
N2' C8' . 1.481(6)
N2' C6' . 1.495(5)
N2' C10' . 1.518(6)
C1' C2' . 1.513(7)
C3' C4' . 1.523(6)
C5' C6' . 1.500(6)
C7' C8' . 1.539(6)
C9' C10' . 1.506(6)
Na O8 1_556 2.369(4)
Na O4W 2_656 2.411(5)
Na O3W . 2.423(6)
Na O8' 2_655 2.442(4)
Na O2W 2_656 2.472(5)
Na O1W . 2.481(5)
O2W Na 2_646 2.472(5)
O4W Na 2_646 2.411(5)
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
O2 H2O O4' 2 0.86 1.69 2.530(5) 163.8
O7 H7O O2W 2_655 1.07 1.62 2.686(6) 170.4
O1' H1O' O8W 1_454 1.03 1.56 2.582(7) 167.6
O7' H7O' O1W 2_645 1.02 1.73 2.707(6) 159.0
O1W H1W1 Cl1' 1_556 0.82 2.77 3.322(4) 126.7
O1W H1W1 Cl2' 1_556 0.82 2.64 3.374(4) 150.6
O1W H2W1 Cl2 2_556 0.90 2.48 3.292(4) 151.7
O2W H1W2 Cl2 . 0.93 2.33 3.251(4) 169.3
O2W H2W2 Cl2' 2_545 0.89 2.39 3.245(4) 160.0
O3W H1W3 O5W 1_556 0.88 1.99 2.869(6) 178.5
O3W H2W3 O3 2_656 1.00 1.78 2.759(6) 166.3
O4W H1W4 O6W . 1.02 1.84 2.787(6) 153.6
O4W H2W4 O3' 2_645 0.92 1.99 2.888(5) 165.1
O5W H1W5 O5 2 0.89 1.90 2.758(5) 162.9
O5W H2W5 O7W . 0.87 1.66 2.527(6) 179.9
O6W H1W6 O5' 2_545 0.96 1.92 2.870(5) 171.5
O6W H2W6 O8W . 0.94 2.25 3.158(7) 164.2
O7W H1W7 O1 1_655 0.86 1.77 2.625(7) 178.7
O7W H2W7 O9W . 1.03 1.46 2.442(6) 156.5
O8W H1W8 O6' 2_545 0.86 1.96 2.814(6) 178.1
O8W H2W8 O4 2_646 0.82 2.01 2.789(6) 159.5
O9W H1W9 O4W 1_565 0.86 1.89 2.726(6) 161.7
O9W H2W9 O6 2 0.86 1.87 2.650(5) 149.0