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#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/18/7011835.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_7011835
loop_
_publ_author_name
'Chanda, Nripen'
'Laye, Rebecca H.'
'Chakraborty, Soma'
'Paul, Rowena L.'
'Jeffery, John C.'
'Ward, Michael D.'
'Lahiri, Goutam Kumar'
_publ_section_title
;
 Dinuclear ruthenium(ii) complexes [{(L)ClRuII}2(??-tppz)]2+ (L = an
 arylazopyridine ligand) incorporating tetrakis(2-pyridyl)pyrazine
 (tppz) bridging ligand: synthesis, structure and
 spectroelectrochemical properties
;
_journal_issue                   18
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3496
_journal_paper_doi               10.1039/b204862k
_journal_year                    2002
_chemical_formula_sum            'C48.33 H40 Cl4.67 N12 O8.67 Ru2'
_chemical_formula_weight         1295.16
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.012(2)
_cell_angle_beta                 96.6450(10)
_cell_angle_gamma                99.560(2)
_cell_formula_units_Z            3
_cell_length_a                   10.9908(3)
_cell_length_b                   12.7354(3)
_cell_length_c                   27.5708(7)
_cell_measurement_temperature    90(2)
_cell_volume                     3730.11(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.691
_diffrn_measured_fraction_theta_max 0.691
_diffrn_measurement_device_type  'Bruker-AXS Proteum with Area Detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            12174
_diffrn_reflns_theta_full        58.97
_diffrn_reflns_theta_max         58.97
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    7.818
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_type   'Empirical, pseudo-azimuthal scan (SADABS)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.078
_refine_diff_density_min         -1.036
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     978
_refine_ls_number_reflns         7425
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1280P)²+29.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.2097
_reflns_number_gt                6508
_reflns_number_total             7425
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b204862k.txt
_cod_data_source_block           Cif_for_[4](ClO4)2(H2O)2/3(CH2Cl2)1/3
_cod_original_cell_volume        3730.10(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7011835
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 -0.07506(6) 0.66054(7) 0.18244(3) 0.0272(3) Uani 1 1 d . . .
Cl1 Cl 0.5267(2) 0.0708(2) 0.31890(10) 0.0386(8) Uani 1 1 d . . .
N111 N -0.1752(7) 0.7820(7) 0.1904(3) 0.025(2) Uani 1 1 d . . .
C112 C -0.1777(9) 0.8652(9) 0.1650(4) 0.032(3) Uani 1 1 d . . .
H112 H -0.1236 0.8757 0.1409 0.038 Uiso 1 1 calc R . .
C113 C -0.2606(10) 0.9360(10) 0.1744(4) 0.039(3) Uani 1 1 d . . .
H113 H -0.2619 0.9940 0.1562 0.047 Uiso 1 1 calc R . .
C114 C -0.3404(9) 0.9240(10) 0.2093(4) 0.036(3) Uani 1 1 d . . .
H114 H -0.3956 0.9728 0.2153 0.043 Uiso 1 1 calc R . .
C115 C -0.3375(9) 0.8388(10) 0.2351(4) 0.034(3) Uani 1 1 d . . .
H115 H -0.3907 0.8273 0.2594 0.041 Uiso 1 1 calc R . .
C116 C -0.2556(9) 0.7714(10) 0.2247(4) 0.034(3) Uani 1 1 d . . .
N117 N -0.2565(7) 0.6808(7) 0.2488(3) 0.028(2) Uani 1 1 d . . .
N118 N -0.1805(7) 0.6232(7) 0.2325(3) 0.0262(19) Uiso 1 1 d . . .
C121 C -0.1721(9) 0.5264(10) 0.2537(4) 0.028(3) Uani 1 1 d . . .
C122 C -0.2395(9) 0.4289(10) 0.2280(4) 0.030(3) Uani 1 1 d . . .
H122 H -0.2961 0.4282 0.1991 0.036 Uiso 1 1 calc R . .
C123 C -0.2256(9) 0.3326(10) 0.2437(4) 0.036(3) Uani 1 1 d . . .
C124 C -0.1390(10) 0.3363(11) 0.2852(5) 0.038(3) Uani 1 1 d . . .
H124 H -0.1251 0.2711 0.2960 0.045 Uiso 1 1 calc R . .
C125 C -0.0722(10) 0.4352(11) 0.3114(4) 0.039(4) Uani 1 1 d . . .
H125 H -0.0165 0.4372 0.3407 0.047 Uiso 1 1 calc R . .
C126 C -0.0874(9) 0.5286(9) 0.2946(4) 0.026(3) Uani 1 1 d . . .
H126 H -0.0390 0.5954 0.3112 0.031 Uiso 1 1 calc R . .
C127 C -0.2975(11) 0.2273(10) 0.2152(5) 0.046(4) Uani 1 1 d . . .
H12A H -0.3401 0.2396 0.1838 0.069 Uiso 1 1 calc R . .
H12B H -0.3592 0.1960 0.2346 0.069 Uiso 1 1 calc R . .
H12C H -0.2401 0.1776 0.2085 0.069 Uiso 1 1 calc R . .
N131 N 0.0820(7) 0.7180(9) 0.2346(4) 0.032(3) Uani 1 1 d . . .
C132 C 0.1266(10) 0.8176(11) 0.2556(5) 0.036(3) Uani 1 1 d . . .
H132 H 0.0779 0.8714 0.2510 0.044 Uiso 1 1 calc R . .
C133 C 0.2414(10) 0.8468(10) 0.2840(5) 0.040(3) Uani 1 1 d . . .
H133 H 0.2702 0.9193 0.2998 0.047 Uiso 1 1 calc R . .
C134 C 0.3150(10) 0.7696(12) 0.2895(5) 0.042(4) Uani 1 1 d . . .
H134 H 0.3962 0.7893 0.3080 0.051 Uiso 1 1 calc R . .
C135 C 0.2701(9) 0.6659(12) 0.2684(5) 0.038(4) Uani 1 1 d . . .
H135 H 0.3193 0.6124 0.2729 0.046 Uiso 1 1 calc R . .
C136 C 0.1544(9) 0.6372(9) 0.2406(4) 0.027(3) Uani 1 1 d . . .
N141 N -0.1975(7) 0.5610(8) 0.1244(3) 0.031(3) Uani 1 1 d . . .
C142 C -0.3047(9) 0.5798(10) 0.1019(4) 0.031(3) Uani 1 1 d . . .
H142 H -0.3229 0.6505 0.1071 0.037 Uiso 1 1 calc R . .
C143 C -0.3893(9) 0.4984(12) 0.0712(4) 0.039(4) Uani 1 1 d . . .
H143 H -0.4624 0.5137 0.0538 0.047 Uiso 1 1 calc R . .
C144 C -0.3660(9) 0.3947(10) 0.0660(4) 0.030(3) Uani 1 1 d . . .
H144 H -0.4276 0.3369 0.0479 0.036 Uiso 1 1 calc R . .
C145 C -0.2546(9) 0.3742(10) 0.0868(4) 0.025(3) Uani 1 1 d . . .
H145 H -0.2367 0.3034 0.0818 0.030 Uiso 1 1 calc R . .
C146 C -0.1682(9) 0.4590(10) 0.1154(4) 0.029(3) Uani 1 1 d . . .
N151 N 0.0028(7) 0.5320(8) 0.1779(3) 0.019(2) Uani 1 1 d . . .
C152 C 0.1018(8) 0.5317(9) 0.2115(4) 0.022(2) Uiso 1 1 d . . .
C156 C -0.0461(8) 0.4506(11) 0.1401(4) 0.026(3) Uani 1 1 d . . .
C253 C 0.1404(9) 0.4315(10) 0.2119(5) 0.031(2) Uiso 1 1 d . . .
C255 C 0.0201(8) 0.3668(9) 0.1322(4) 0.022(2) Uiso 1 1 d . . .
N254 N 0.1064(6) 0.3556(7) 0.1704(3) 0.019(2) Uani 1 1 d . . .
Ru2 Ru 0.18502(6) 0.22970(7) 0.16356(3) 0.0278(3) Uani 1 1 d . . .
Cl2 Cl 0.2440(3) 0.6348(3) 0.42527(13) 0.0446(10) Uani 1 1 d . . .
N211 N 0.2815(7) 0.1051(7) 0.1503(3) 0.028(2) Uani 1 1 d . . .
C212 C 0.2465(9) 0.0011(9) 0.1520(4) 0.032(3) Uani 1 1 d . . .
H212 H 0.1707 -0.0221 0.1641 0.039 Uiso 1 1 calc R . .
C213 C 0.3173(10) -0.0755(10) 0.1367(5) 0.042(3) Uani 1 1 d . . .
H213 H 0.2899 -0.1499 0.1377 0.051 Uiso 1 1 calc R . .
C214 C 0.4284(9) -0.0403(10) 0.1200(5) 0.038(3) Uani 1 1 d . . .
H214 H 0.4785 -0.0912 0.1102 0.046 Uiso 1 1 calc R . .
C215 C 0.4675(10) 0.0651(11) 0.1175(5) 0.046(4) Uani 1 1 d . . .
H215 H 0.5428 0.0890 0.1052 0.055 Uiso 1 1 calc R . .
C216 C 0.3917(8) 0.1376(9) 0.1339(4) 0.028(3) Uani 1 1 d . . .
N217 N 0.4268(7) 0.2454(8) 0.1318(3) 0.035(3) Uani 1 1 d . . .
N218 N 0.3409(7) 0.2973(7) 0.1434(3) 0.023(2) Uani 1 1 d . . .
C221 C 0.3674(9) 0.4134(10) 0.1433(4) 0.030(3) Uani 1 1 d . . .
C222 C 0.4367(10) 0.4804(11) 0.1830(5) 0.035(3) Uani 1 1 d . . .
H222 H 0.4740 0.4529 0.2102 0.042 Uiso 1 1 calc R . .
C223 C 0.4518(11) 0.5937(11) 0.1824(5) 0.050(4) Uani 1 1 d . . .
H223 H 0.4990 0.6427 0.2099 0.060 Uiso 1 1 calc R . .
C224 C 0.3997(10) 0.6322(12) 0.1433(5) 0.042(3) Uiso 1 1 d . . .
H224 H 0.4105 0.7080 0.1439 0.051 Uiso 1 1 calc R . .
C225 C 0.3319(10) 0.5642(11) 0.1029(5) 0.045(4) Uani 1 1 d . . .
C226 C 0.3114(9) 0.4506(11) 0.1023(5) 0.044(4) Uani 1 1 d . . .
H226 H 0.2619 0.4020 0.0752 0.053 Uiso 1 1 calc R . .
C227 C 0.2724(12) 0.6053(13) 0.0582(5) 0.066(5) Uani 1 1 d . . .
H22A H 0.1888 0.6176 0.0634 0.100 Uiso 1 1 calc R . .
H22B H 0.2663 0.5516 0.0285 0.100 Uiso 1 1 calc R . .
H22C H 0.3238 0.6732 0.0540 0.100 Uiso 1 1 calc R . .
N231 N 0.2418(7) 0.2918(8) 0.2375(3) 0.033(3) Uani 1 1 d . . .
C232 C 0.2890(8) 0.2386(10) 0.2722(4) 0.036(3) Uani 1 1 d . . .
H232 H 0.3132 0.1716 0.2619 0.044 Uiso 1 1 calc R . .
C233 C 0.3033(9) 0.2788(11) 0.3224(5) 0.039(3) Uiso 1 1 d . . .
H233 H 0.3354 0.2397 0.3463 0.046 Uiso 1 1 calc R . .
C234 C 0.2700(9) 0.3762(10) 0.3366(4) 0.035(3) Uani 1 1 d . . .
H234 H 0.2794 0.4061 0.3707 0.042 Uiso 1 1 calc R . .
C235 C 0.2226(8) 0.4305(10) 0.3010(4) 0.030(3) Uani 1 1 d . . .
H235 H 0.1998 0.4980 0.3112 0.035 Uiso 1 1 calc R . .
C236 C 0.2076(9) 0.3912(10) 0.2525(4) 0.028(2) Uiso 1 1 d . . .
N241 N 0.0873(7) 0.2096(8) 0.0936(4) 0.031(3) Uani 1 1 d . . .
C242 C 0.0957(9) 0.1423(12) 0.0537(5) 0.042(4) Uani 1 1 d . . .
H242 H 0.1434 0.0877 0.0582 0.051 Uiso 1 1 calc R . .
C243 C 0.0418(10) 0.1438(11) 0.0064(5) 0.046(4) Uani 1 1 d . . .
H243 H 0.0492 0.0916 -0.0208 0.055 Uiso 1 1 calc R . .
C244 C -0.0236(10) 0.2256(13) 0.0008(5) 0.055(4) Uani 1 1 d . . .
H244 H -0.0623 0.2306 -0.0312 0.066 Uiso 1 1 calc R . .
C245 C -0.0343(9) 0.3000(11) 0.0404(5) 0.039(4) Uani 1 1 d . . .
H245 H -0.0772 0.3576 0.0358 0.047 Uiso 1 1 calc R . .
C246 C 0.0188(8) 0.2898(9) 0.0877(4) 0.026(2) Uiso 1 1 d . . .
Ru3 Ru 0.18958(8) 0.23459(8) 0.52538(3) 0.0379(4) Uani 1 1 d . . .
Cl3 Cl 0.3701(3) 1.1937(5) 0.97561(15) 0.0901(17) Uani 1 1 d . . .
N311 N 0.2890(9) 0.3843(9) 0.5576(4) 0.056(3) Uani 1 1 d . . .
C312 C 0.3541(12) 0.4600(11) 0.5358(6) 0.054(4) Uani 1 1 d . . .
H312 H 0.3599 0.4444 0.5016 0.065 Uiso 1 1 calc R . .
C313 C 0.4118(12) 0.5586(13) 0.5621(5) 0.056(3) Uiso 1 1 d . . .
H313 H 0.4573 0.6104 0.5461 0.067 Uiso 1 1 calc R . .
C314 C 0.4033(11) 0.5826(13) 0.6127(5) 0.058(4) Uani 1 1 d . . .
H314 H 0.4429 0.6507 0.6312 0.069 Uiso 1 1 calc R . .
C315 C 0.3378(11) 0.5075(12) 0.6349(5) 0.051(4) Uani 1 1 d . . .
H315 H 0.3295 0.5229 0.6690 0.062 Uiso 1 1 calc R . .
C316 C 0.2817(10) 0.4051(11) 0.6062(5) 0.039(3) Uiso 1 1 d . . .
N317 N 0.2061(10) 0.3302(10) 0.6262(4) 0.040(3) Uani 1 1 d . . .
N318 N 0.1490(9) 0.2494(10) 0.5925(5) 0.043(3) Uani 1 1 d . . .
C321 C 0.0703(12) 0.1659(11) 0.6117(4) 0.043(4) Uani 1 1 d . . .
C322 C -0.0531(11) 0.1422(11) 0.5956(5) 0.050(4) Uani 1 1 d . . .
H322 H -0.0897 0.1870 0.5756 0.059 Uiso 1 1 calc R . .
C323 C -0.1293(13) 0.0509(12) 0.6081(5) 0.061(4) Uiso 1 1 d . . .
H323 H -0.2148 0.0313 0.5943 0.073 Uiso 1 1 calc R . .
C324 C -0.0817(12) -0.0044(11) 0.6379(5) 0.051(4) Uani 1 1 d . . .
H324 H -0.1351 -0.0625 0.6473 0.061 Uiso 1 1 calc R . .
C325 C 0.0421(15) 0.0153(11) 0.6573(4) 0.055(4) Uani 1 1 d . . .
C326 C 0.1238(12) 0.1078(11) 0.6440(5) 0.052(3) Uiso 1 1 d . . .
H326 H 0.2098 0.1265 0.6572 0.063 Uiso 1 1 calc R . .
C327 C 0.0955(12) -0.0504(12) 0.6920(5) 0.059(4) Uani 1 1 d . . .
H32A H 0.0938 -0.0175 0.7261 0.089 Uiso 1 1 calc R . .
H32B H 0.1818 -0.0534 0.6870 0.089 Uiso 1 1 calc R . .
H32C H 0.0461 -0.1237 0.6856 0.089 Uiso 1 1 calc R . .
N331 N 0.3113(9) 0.1384(9) 0.5469(3) 0.039(3) Uani 1 1 d . . .
C332 C 0.4364(11) 0.1675(11) 0.5628(4) 0.043(4) Uani 1 1 d . . .
H332 H 0.4717 0.2421 0.5711 0.052 Uiso 1 1 calc R . .
C333 C 0.5111(11) 0.0960(11) 0.5674(4) 0.040(3) Uani 1 1 d . . .
H333 H 0.5968 0.1205 0.5800 0.048 Uiso 1 1 calc R . .
C334 C 0.4644(11) -0.0159(12) 0.5535(4) 0.045(4) Uani 1 1 d . . .
H334 H 0.5175 -0.0673 0.5553 0.054 Uiso 1 1 calc R . .
C335 C 0.3350(10) -0.0479(11) 0.5369(4) 0.042(3) Uani 1 1 d . . .
H335 H 0.3001 -0.1220 0.5260 0.050 Uiso 1 1 calc R . .
C336 C 0.2592(10) 0.0292(10) 0.5365(4) 0.034(3) Uani 1 1 d . . .
N341 N 0.0376(9) 0.2775(8) 0.4864(3) 0.033(2) Uani 1 1 d . . .
C342 C 0.0322(12) 0.3725(10) 0.4720(4) 0.046(4) Uani 1 1 d . . .
H342 H 0.0926 0.4338 0.4875 0.056 Uiso 1 1 calc R . .
C343 C -0.0577(14) 0.3843(13) 0.4354(5) 0.057(4) Uani 1 1 d . . .
H343 H -0.0617 0.4536 0.4270 0.068 Uiso 1 1 calc R . .
C344 C -0.1421(12) 0.2955(11) 0.4110(4) 0.039(3) Uani 1 1 d . . .
H344 H -0.2033 0.3028 0.3850 0.047 Uiso 1 1 calc R . .
C345 C -0.1378(11) 0.1957(11) 0.4243(5) 0.046(4) Uani 1 1 d . . .
H345 H -0.1939 0.1333 0.4071 0.055 Uiso 1 1 calc R . .
C346 C -0.0500(11) 0.1885(11) 0.4632(4) 0.044(4) Uani 1 1 d . . .
N351 N 0.0816(9) 0.0929(8) 0.5051(3) 0.041(3) Uani 1 1 d . . .
C352 C -0.0369(9) 0.0881(9) 0.4820(4) 0.032(2) Uiso 1 1 d . . .
C353 C 0.1234(10) 0.0053(10) 0.5205(4) 0.041(3) Uani 1 1 d . . .
Cl11 Cl 0.0460(2) 0.7336(2) 0.12450(10) 0.0385(8) Uani 1 1 d . . .
O1 O 0.4248(8) 0.0769(8) 0.3471(3) 0.062(3) Uani 1 1 d . . .
O2 O 0.4751(6) 0.0573(7) 0.2669(3) 0.046(2) Uani 1 1 d . . .
O3 O 0.6199(9) 0.1624(8) 0.3309(4) 0.078(3) Uani 1 1 d . . .
O4 O 0.5786(7) -0.0239(7) 0.3274(3) 0.046(2) Uani 1 1 d . . .
Cl22 Cl 0.0104(2) 0.1223(2) 0.18811(11) 0.0387(8) Uani 1 1 d . . .
O5 O 0.2508(9) 0.7244(9) 0.4641(4) 0.066(3) Uani 1 1 d . . .
O6 O 0.2954(19) 0.6646(12) 0.3854(5) 0.165(8) Uani 1 1 d . . .
O7 O 0.1237(13) 0.5868(15) 0.4054(7) 0.173(8) Uani 1 1 d . . .
O8 O 0.299(2) 0.5585(15) 0.4422(6) 0.229(13) Uani 1 1 d . . .
Cl33 Cl 0.2826(3) 0.2328(3) 0.45073(11) 0.0503(9) Uani 1 1 d . . .
O9 O 0.3331(13) 1.2818(16) 1.0027(5) 0.153(8) Uani 1 1 d . . .
O10 O 0.4289(13) 1.2349(12) 0.9392(5) 0.126(6) Uani 1 1 d . . .
O11 O 0.2681(14) 1.1168(18) 0.9535(8) 0.234(14) Uani 1 1 d . . .
O12 O 0.453(3) 1.1556(14) 1.0057(7) 0.264(16) Uani 1 1 d . . .
O200 O 0.095(5) 0.442(4) 0.9739(14) 0.22(2) Uani 0.50 1 d PU . .
O100 O 0.527(4) 0.636(5) 0.3039(19) 0.24(2) Uani 0.50 1 d PU . .
Cl52 Cl 0.2226(12) 0.8757(11) 0.9046(5) 0.195(5) Uani 0.70 1 d PU . .
Cl51 Cl 0.282(2) 0.954(2) 1.0051(9) 0.153(9) Uani 0.30 1 d PU . .
C500 C 0.318(2) 0.873(2) 0.9580(11) 0.055(7) Uiso 0.50 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
N118 Ru1 N151 97.1(3) . . ?
N118 Ru1 N111 75.9(3) . . ?
N151 Ru1 N111 172.4(3) . . ?
N118 Ru1 N131 93.0(3) . . ?
N151 Ru1 N131 80.2(4) . . ?
N111 Ru1 N131 103.0(4) . . ?
N118 Ru1 N141 93.6(3) . . ?
N151 Ru1 N141 80.3(4) . . ?
N111 Ru1 N141 96.8(3) . . ?
N131 Ru1 N141 160.1(4) . . ?
N118 Ru1 Cl11 171.0(3) . . ?
N151 Ru1 Cl11 91.6(2) . . ?
N111 Ru1 Cl11 95.5(2) . . ?
N131 Ru1 Cl11 86.2(2) . . ?
N141 Ru1 Cl11 90.1(2) . . ?
O3 Cl1 O1 112.7(7) . . ?
O3 Cl1 O4 109.7(6) . . ?
O1 Cl1 O4 108.8(5) . . ?
O3 Cl1 O2 109.8(6) . . ?
O1 Cl1 O2 107.2(5) . . ?
O4 Cl1 O2 108.6(5) . . ?
C112 N111 C116 117.2(9) . . ?
C112 N111 Ru1 129.2(7) . . ?
C116 N111 Ru1 113.4(7) . . ?
N111 C112 C113 119.7(10) . . ?
C114 C113 C112 122.0(10) . . ?
C115 C114 C113 118.0(11) . . ?
C116 C115 C114 118.0(10) . . ?
N111 C116 C115 125.0(9) . . ?
N111 C116 N117 116.3(9) . . ?
C115 C116 N117 118.6(9) . . ?
N118 N117 C116 110.4(8) . . ?
N117 N118 C121 116.7(7) . . ?
N117 N118 Ru1 123.8(6) . . ?
C121 N118 Ru1 119.5(6) . . ?
C126 C121 C122 120.3(10) . . ?
C126 C121 N118 120.9(11) . . ?
C122 C121 N118 118.2(9) . . ?
C123 C122 C121 121.0(10) . . ?
C122 C123 C124 117.9(12) . . ?
C122 C123 C127 120.6(10) . . ?
C124 C123 C127 121.4(10) . . ?
C123 C124 C125 120.7(11) . . ?
C126 C125 C124 119.7(10) . . ?
C125 C126 C121 120.2(12) . . ?
C132 N131 C136 119.5(9) . . ?
C132 N131 Ru1 128.1(7) . . ?
C136 N131 Ru1 111.6(8) . . ?
N131 C132 C133 122.0(11) . . ?
C132 C133 C134 119.5(12) . . ?
C135 C134 C133 119.3(11) . . ?
C134 C135 C136 120.8(11) . . ?
C135 C136 N131 118.8(11) . . ?
C135 C136 C152 125.9(10) . . ?
N131 C136 C152 114.9(9) . . ?
C142 N141 C146 119.6(10) . . ?
C142 N141 Ru1 127.8(9) . . ?
C146 N141 Ru1 111.9(6) . . ?
N141 C142 C143 121.4(11) . . ?
C144 C143 C142 119.1(10) . . ?
C145 C144 C143 120.5(11) . . ?
C144 C145 C146 118.8(11) . . ?
N141 C146 C145 120.2(9) . . ?
N141 C146 C156 114.2(11) . . ?
C145 C146 C156 125.6(11) . . ?
C152 N151 C156 124.7(9) . . ?
C152 N151 Ru1 118.3(9) . . ?
C156 N151 Ru1 117.0(6) . . ?
N151 C152 C253 115.8(11) . . ?
N151 C152 C136 113.8(9) . . ?
C253 C152 C136 130.4(9) . . ?
N151 C156 C255 117.1(9) . . ?
N151 C156 C146 114.2(10) . . ?
C255 C156 C146 128.5(13) . . ?
N254 C253 C152 118.1(9) . . ?
N254 C253 C236 112.3(10) . . ?
C152 C253 C236 129.5(12) . . ?
N254 C255 C156 117.5(10) . . ?
N254 C255 C246 112.2(8) . . ?
C156 C255 C246 130.1(9) . . ?
C253 N254 C255 121.9(9) . . ?
C253 N254 Ru2 119.7(6) . . ?
C255 N254 Ru2 118.4(7) . . ?
N254 Ru2 N218 98.0(3) . . ?
N254 Ru2 N241 80.3(4) . . ?
N218 Ru2 N241 93.4(3) . . ?
N254 Ru2 N211 172.8(3) . . ?
N218 Ru2 N211 75.5(3) . . ?
N241 Ru2 N211 96.9(4) . . ?
N254 Ru2 N231 78.8(4) . . ?
N218 Ru2 N231 93.5(3) . . ?
N241 Ru2 N231 158.8(4) . . ?
N211 Ru2 N231 104.2(3) . . ?
N254 Ru2 Cl22 91.2(2) . . ?
N218 Ru2 Cl22 170.8(2) . . ?
N241 Ru2 Cl22 88.9(2) . . ?
N211 Ru2 Cl22 95.4(2) . . ?
N231 Ru2 Cl22 87.5(2) . . ?
O8 Cl2 O6 109.6(14) . . ?
O8 Cl2 O7 107.1(15) . . ?
O6 Cl2 O7 103.4(12) . . ?
O8 Cl2 O5 110.6(8) . . ?
O6 Cl2 O5 112.7(8) . . ?
O7 Cl2 O5 113.1(8) . . ?
C212 N211 C216 118.2(9) . . ?
C212 N211 Ru2 129.2(7) . . ?
C216 N211 Ru2 112.4(7) . . ?
N211 C212 C213 122.2(10) . . ?
C214 C213 C212 118.2(11) . . ?
C215 C214 C213 121.6(11) . . ?
C214 C215 C216 116.9(10) . . ?
N211 C216 N217 117.9(9) . . ?
N211 C216 C215 122.8(10) . . ?
N217 C216 C215 119.2(9) . . ?
N218 N217 C216 110.6(8) . . ?
N217 N218 C221 116.2(7) . . ?
N217 N218 Ru2 123.5(6) . . ?
C221 N218 Ru2 120.3(6) . . ?
C222 C221 C226 122.9(12) . . ?
C222 C221 N218 120.1(9) . . ?
C226 C221 N218 116.8(12) . . ?
C221 C222 C223 117.7(11) . . ?
C224 C223 C222 120.9(13) . . ?
C223 C224 C225 121.3(13) . . ?
C224 C225 C226 119.9(11) . . ?
C224 C225 C227 122.4(12) . . ?
C226 C225 C227 117.6(13) . . ?
C221 C226 C225 117.3(13) . . ?
C232 N231 C236 119.2(10) . . ?
C232 N231 Ru2 125.8(9) . . ?
C236 N231 Ru2 114.1(6) . . ?
N231 C232 C233 121.9(12) . . ?
C234 C233 C232 118.4(11) . . ?
C233 C234 C235 119.3(11) . . ?
C236 C235 C234 122.3(12) . . ?
C235 C236 N231 118.8(9) . . ?
C235 C236 C253 127.4(12) . . ?
N231 C236 C253 113.2(10) . . ?
C242 N241 C246 117.7(9) . . ?
C242 N241 Ru2 128.9(7) . . ?
C246 N241 Ru2 112.6(8) . . ?
N241 C242 C243 126.0(12) . . ?
C242 C243 C244 115.8(13) . . ?
C245 C244 C243 121.5(12) . . ?
C244 C245 C246 119.0(11) . . ?
N241 C246 C245 120.0(11) . . ?
N241 C246 C255 115.5(9) . . ?
C245 C246 C255 124.2(10) . . ?
N318 Ru3 N351 93.6(4) . . ?
N318 Ru3 N331 87.4(4) . . ?
N351 Ru3 N331 80.3(4) . . ?
N318 Ru3 N311 76.7(5) . . ?
N351 Ru3 N311 170.1(4) . . ?
N331 Ru3 N311 100.5(4) . . ?
N318 Ru3 N341 102.2(4) . . ?
N351 Ru3 N341 79.8(4) . . ?
N331 Ru3 N341 158.4(4) . . ?
N311 Ru3 N341 100.6(4) . . ?
N318 Ru3 Cl33 168.1(4) . . ?
N351 Ru3 Cl33 95.6(3) . . ?
N331 Ru3 Cl33 86.7(2) . . ?
N311 Ru3 Cl33 94.3(3) . . ?
N341 Ru3 Cl33 86.9(2) . . ?
O12 Cl3 O10 109.2(15) . . ?
O12 Cl3 O11 113.7(15) . . ?
O10 Cl3 O11 108.5(12) . . ?
O12 Cl3 O9 108.9(13) . . ?
O10 Cl3 O9 105.4(10) . . ?
O11 Cl3 O9 110.9(10) . . ?
C316 N311 C312 119.7(12) . . ?
C316 N311 Ru3 112.0(8) . . ?
C312 N311 Ru3 128.3(10) . . ?
N311 C312 C313 121.6(13) . . ?
C312 C313 C314 119.6(13) . . ?
C315 C314 C313 119.4(14) . . ?
C314 C315 C316 118.9(13) . . ?
N311 C316 N317 118.0(12) . . ?
N311 C316 C315 120.9(11) . . ?
N317 C316 C315 120.6(11) . . ?
N318 N317 C316 111.4(10) . . ?
N317 N318 C321 113.9(10) . . ?
N317 N318 Ru3 121.2(7) . . ?
C321 N318 Ru3 124.1(10) . . ?
C322 C321 C326 120.6(11) . . ?
C322 C321 N318 119.7(10) . . ?
C326 C321 N318 119.6(11) . . ?
C321 C322 C323 120.9(12) . . ?
C324 C323 C322 119.4(13) . . ?
C323 C324 C325 123.7(13) . . ?
C324 C325 C326 118.0(11) . . ?
C324 C325 C327 122.8(13) . . ?
C326 C325 C327 119.2(13) . . ?
C321 C326 C325 117.1(12) . . ?
C332 N331 C336 118.4(10) . . ?
C332 N331 Ru3 128.0(9) . . ?
C336 N331 Ru3 112.9(7) . . ?
C333 C332 N331 123.0(13) . . ?
C332 C333 C334 120.8(12) . . ?
C333 C334 C335 117.1(12) . . ?
C336 C335 C334 120.0(13) . . ?
C335 C336 N331 120.3(10) . . ?
C335 C336 C353 124.7(12) . . ?
N331 C336 C353 114.7(10) . . ?
C342 N341 C346 118.5(10) . . ?
C342 N341 Ru3 126.8(9) . . ?
C346 N341 Ru3 112.2(7) . . ?
N341 C342 C343 122.0(13) . . ?
C342 C343 C344 119.7(12) . . ?
C343 C344 C345 119.9(12) . . ?
C344 C345 C346 118.5(13) . . ?
C345 C346 N341 121.3(11) . . ?
C345 C346 C352 124.3(13) . . ?
N341 C346 C352 114.4(10) . . ?
C352 N351 C353 123.3(10) . . ?
C352 N351 Ru3 118.3(8) . . ?
C353 N351 Ru3 117.8(8) . . ?
N351 C352 C353 118.4(9) . 2_556 ?
N351 C352 C346 111.5(10) . . ?
C353 C352 C346 130.1(10) 2_556 . ?
N351 C353 C352 117.8(10) . 2_556 ?
N351 C353 C336 111.4(10) . . ?
C352 C353 C336 130.8(10) 2_556 . ?
Cl51 C500 Cl52 110.4(17) . . ?
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 N118 1.960(7) . ?
Ru1 N151 1.965(9) . ?
Ru1 N111 2.045(9) . ?
Ru1 N131 2.073(10) . ?
Ru1 N141 2.085(9) . ?
Ru1 Cl11 2.384(2) . ?
Cl1 O3 1.392(10) . ?
Cl1 O1 1.441(8) . ?
Cl1 O4 1.453(8) . ?
Cl1 O2 1.455(8) . ?
N111 C112 1.351(13) . ?
N111 C116 1.371(13) . ?
C112 C113 1.405(16) . ?
C113 C114 1.382(16) . ?
C114 C115 1.381(15) . ?
C115 C116 1.371(16) . ?
C116 N117 1.409(13) . ?
N117 N118 1.279(11) . ?
N118 C121 1.449(13) . ?
C121 C126 1.369(14) . ?
C121 C122 1.386(16) . ?
C122 C123 1.381(15) . ?
C123 C124 1.392(16) . ?
C123 C127 1.500(17) . ?
C124 C125 1.401(17) . ?
C125 C126 1.363(15) . ?
N131 C132 1.306(14) . ?
N131 C136 1.417(14) . ?
C132 C133 1.370(16) . ?
C133 C134 1.387(16) . ?
C134 C135 1.352(17) . ?
C135 C136 1.370(15) . ?
C136 C152 1.455(16) . ?
N141 C142 1.340(12) . ?
N141 C146 1.386(14) . ?
C142 C143 1.382(17) . ?
C143 C144 1.378(16) . ?
C144 C145 1.372(13) . ?
C145 C146 1.392(16) . ?
C146 C156 1.461(14) . ?
N151 C152 1.346(12) . ?
N151 C156 1.355(14) . ?
C152 C253 1.411(16) . ?
C156 C255 1.395(15) . ?
C253 N254 1.362(15) . ?
C253 C236 1.467(14) . ?
C255 N254 1.373(12) . ?
C255 C246 1.457(15) . ?
N254 Ru2 1.941(8) . ?
Ru2 N218 1.963(7) . ?
Ru2 N241 2.057(9) . ?
Ru2 N211 2.064(9) . ?
Ru2 N231 2.065(9) . ?
Ru2 Cl22 2.387(2) . ?
Cl2 O8 1.336(12) . ?
Cl2 O6 1.363(12) . ?
Cl2 O7 1.376(13) . ?
Cl2 O5 1.438(11) . ?
N211 C212 1.326(14) . ?
N211 C216 1.362(12) . ?
C212 C213 1.396(16) . ?
C213 C214 1.381(15) . ?
C214 C215 1.354(17) . ?
C215 C216 1.406(16) . ?
C216 N217 1.375(14) . ?
N217 N218 1.284(11) . ?
N218 C221 1.458(14) . ?
C221 C222 1.355(16) . ?
C221 C226 1.403(15) . ?
C222 C223 1.427(18) . ?
C223 C224 1.353(17) . ?
C224 C225 1.368(18) . ?
C225 C226 1.424(18) . ?
C225 C227 1.527(16) . ?
N231 C232 1.351(12) . ?
N231 C236 1.401(15) . ?
C232 C233 1.390(17) . ?
C233 C234 1.369(17) . ?
C234 C235 1.380(14) . ?
C235 C236 1.343(16) . ?
N241 C242 1.320(15) . ?
N241 C246 1.382(13) . ?
C242 C243 1.374(17) . ?
C243 C244 1.376(18) . ?
C244 C245 1.373(18) . ?
C245 C246 1.397(15) . ?
Ru3 N318 1.943(12) . ?
Ru3 N351 1.957(10) . ?
Ru3 N331 2.051(9) . ?
Ru3 N311 2.057(12) . ?
Ru3 N341 2.073(9) . ?
Ru3 Cl33 2.401(3) . ?
Cl3 O12 1.353(17) . ?
Cl3 O10 1.373(11) . ?
Cl3 O11 1.378(14) . ?
Cl3 O9 1.405(18) . ?
N311 C316 1.342(16) . ?
N311 C312 1.354(15) . ?
C312 C313 1.370(19) . ?
C313 C314 1.404(19) . ?
C314 C315 1.358(18) . ?
C315 C316 1.429(18) . ?
C316 N317 1.375(15) . ?
N317 N318 1.304(14) . ?
N318 C321 1.455(15) . ?
C321 C322 1.347(17) . ?
C321 C326 1.377(16) . ?
C322 C323 1.424(18) . ?
C323 C324 1.278(17) . ?
C324 C325 1.370(19) . ?
C325 C326 1.474(19) . ?
C325 C327 1.489(15) . ?
N331 C332 1.366(15) . ?
N331 C336 1.390(15) . ?
C332 C333 1.332(16) . ?
C333 C334 1.414(18) . ?
C334 C335 1.415(16) . ?
C335 C336 1.390(16) . ?
C336 C353 1.474(15) . ?
N341 C342 1.333(14) . ?
N341 C346 1.384(16) . ?
C342 C343 1.371(18) . ?
C343 C344 1.374(18) . ?
C344 C345 1.377(16) . ?
C345 C346 1.381(16) . ?
C346 C352 1.467(15) . ?
N351 C352 1.370(13) . ?
N351 C353 1.375(14) . ?
C352 C353 1.383(16) 2_556 ?
C353 C352 1.383(16) 2_556 ?
Cl52 C500 1.71(3) . ?
Cl51 C500 1.67(4) . ?
