#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/75/7027525.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_7027525
loop_
_publ_author_name
'Fletcher, Nicholas C.'
'Robinson, Toby C.'
'Behrendt, Andreas'
'Jeffery, John C.'
'Reeves, Zoe R.'
'Ward, Michael D.'
_publ_section_title
;
 Structural, electrochemical and UV/VIS/NIR spectroelectrochemical
 properties of diastereomerically pure dinuclear ruthenium complexes based
 on the bridging ligand phenanthroline-5,6-diimine, and a mononuclear
 by-product with a peripheral isoimidazole group
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2999
_journal_paper_doi               10.1039/a903556g
_journal_year                    1999
_chemical_formula_sum            'C52 H45 Cl4 N12 O18.5 Ru2'
_chemical_formula_weight         1477.94
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 97.19(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.300(8)
_cell_length_b                   17.762(8)
_cell_length_c                   22.139(8)
_cell_measurement_temperature    173(2)
_cell_volume                     11431(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       '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  0.0791
_diffrn_reflns_av_sigmaI/netI    0.0993
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            29255
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   'Empirical, pseudo-azimuthal scan (SADABS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_description       block
_exptl_crystal_F_000             5960
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.017
_refine_ls_goodness_of_fit_obs   1.138
_refine_ls_matrix_type           full
_refine_ls_number_parameters     926
_refine_ls_number_reflns         10024
_refine_ls_number_restraints     698
_refine_ls_restrained_S_all      1.064
_refine_ls_restrained_S_obs      1.196
_refine_ls_R_factor_all          0.1412
_refine_ls_R_factor_obs          0.0712
_refine_ls_shift/esd_max         -0.144
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1087P)²+17.7352P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2130
_refine_ls_wR_factor_obs         0.1729
_reflns_number_observed          5647
_reflns_number_total             10041
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            903556gsup1.cif
_cod_data_source_block           nick
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1087P)^2^+17.7352P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1087P)^2^+17.7352P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        11430.9(74)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C52 H45 Cl4 N12 O18.50 Ru2'
_cod_database_code               7027525
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ru1 Ru 0.07974(2) 0.20044(4) 1.44574(3) 0.0417(2) Uani 1 d U .
Ru2 Ru 0.21574(2) 0.38752(4) 1.19138(3) 0.0420(2) Uani 1 d U .
N11 N 0.0345(2) 0.2858(4) 1.4566(4) 0.051(2) Uani 1 d U .
C12 C 0.0258(3) 0.2969(6) 1.5162(5) 0.062(3) Uani 1 d U .
C13 C -0.0057(4) 0.3532(8) 1.5281(6) 0.087(4) Uani 1 d U .
H13A H -0.0121(4) 0.3611(8) 1.5686(6) 0.104 Uiso 1 calc R .
C14 C -0.0271(5) 0.3966(7) 1.4823(8) 0.097(4) Uani 1 d U .
H14A H -0.0475(5) 0.4354(7) 1.4910(8) 0.117 Uiso 1 calc R .
C15 C -0.0189(4) 0.3838(7) 1.4231(7) 0.086(4) Uani 1 d U .
H15A H -0.0341(4) 0.4128(7) 1.3907(7) 0.103 Uiso 1 calc R .
C16 C 0.0116(3) 0.3284(6) 1.4121(6) 0.070(3) Uani 1 d U .
H16A H 0.0168(3) 0.3195(6) 1.3712(6) 0.084 Uiso 1 calc R .
N21 N 0.0822(2) 0.2038(4) 1.5395(3) 0.047(2) Uani 1 d U .
C22 C 0.0518(3) 0.2500(6) 1.5609(4) 0.052(2) Uani 1 d U .
C23 C 0.0470(4) 0.2507(7) 1.6241(5) 0.070(3) Uani 1 d U .
H23A H 0.0248(4) 0.2823(7) 1.6390(5) 0.084 Uiso 1 calc R .
C24 C 0.0741(4) 0.2063(8) 1.6624(5) 0.077(4) Uani 1 d U .
H24A H 0.0701(4) 0.2053(8) 1.7044(5) 0.092 Uiso 1 calc R .
C25 C 0.1068(4) 0.1634(7) 1.6421(5) 0.071(3) Uani 1 d U .
H25A H 0.1272(4) 0.1346(7) 1.6698(5) 0.085 Uiso 1 calc R .
C26 C 0.1104(3) 0.1616(6) 1.5790(4) 0.054(3) Uani 1 d U .
H26A H 0.1329(3) 0.1305(6) 1.5642(4) 0.065 Uiso 1 calc R .
N31 N 0.0307(2) 0.1164(5) 1.4414(3) 0.047(2) Uani 1 d U .
C32 C 0.0456(3) 0.0468(6) 1.4342(4) 0.050(2) Uani 1 d U .
C33 C 0.0162(4) -0.0134(6) 1.4227(4) 0.067(3) Uani 1 d U .
H33A H 0.0279(4) -0.0625(6) 1.4173(4) 0.081 Uiso 1 calc R .
C34 C -0.0301(5) -0.0013(8) 1.4193(5) 0.080(4) Uani 1 d U .
H34A H -0.0509(5) -0.0421(8) 1.4107(5) 0.096 Uiso 1 calc R .
C35 C -0.0469(4) 0.0699(9) 1.4282(5) 0.080(4) Uani 1 d U .
H35A H -0.0790(4) 0.0788(9) 1.4263(5) 0.096 Uiso 1 calc R .
C36 C -0.0153(3) 0.1288(6) 1.4403(5) 0.063(3) Uani 1 d U .
H36A H -0.0261(3) 0.1780(6) 1.4477(5) 0.076 Uiso 1 calc R .
N41 N 0.1199(2) 0.1059(4) 1.4451(3) 0.048(2) Uani 1 d U .
C42 C 0.0958(3) 0.0389(6) 1.4401(4) 0.050(2) Uani 1 d U .
C43 C 0.1192(4) -0.0285(7) 1.4404(4) 0.070(3) Uani 1 d U .
H43A H 0.1024(4) -0.0744(7) 1.4366(4) 0.084 Uiso 1 calc R .
C44 C 0.1658(5) -0.0302(8) 1.4462(5) 0.082(4) Uani 1 d U .
H44A H 0.1815(5) -0.0770(8) 1.4470(5) 0.098 Uiso 1 calc R .
C45 C 0.1904(4) 0.0366(9) 1.4509(5) 0.077(4) Uani 1 d U .
H45A H 0.2231(4) 0.0366(9) 1.4540(5) 0.093 Uiso 1 calc R .
C46 C 0.1660(3) 0.1034(6) 1.4509(4) 0.056(3) Uani 1 d U .
H46A H 0.1827(3) 0.1494(6) 1.4551(4) 0.067 Uiso 1 calc R .
N51 N 0.2671(3) 0.3070(5) 1.1997(3) 0.054(2) Uani 1 d U .
C52 C 0.3105(3) 0.3332(8) 1.2012(4) 0.065(3) Uani 1 d U .
C53 C 0.3475(4) 0.2857(10) 1.2005(5) 0.090(4) Uani 1 d U .
H53A H 0.3777(4) 0.3056(10) 1.2017(5) 0.108 Uiso 1 calc R .
C54 C 0.3405(5) 0.2083(12) 1.1981(6) 0.111(6) Uani 1 d U .
H54A H 0.3654(5) 0.1746(12) 1.1959(6) 0.133 Uiso 1 calc R .
C55 C 0.2964(5) 0.1819(8) 1.1990(5) 0.083(4) Uani 1 d U .
H55A H 0.2907(5) 0.1293(8) 1.1992(5) 0.100 Uiso 1 calc R .
C56 C 0.2607(4) 0.2319(7) 1.1995(4) 0.063(3) Uani 1 d U .
H56A H 0.2304(4) 0.2128(7) 1.1997(4) 0.075 Uiso 1 calc R .
N61 N 0.2735(3) 0.4545(5) 1.1943(3) 0.057(2) Uani 1 d U .
C62 C 0.3147(4) 0.4164(9) 1.2025(4) 0.076(4) Uani 1 d U .
C63 C 0.3568(4) 0.4548(12) 1.2114(5) 0.108(6) Uani 1 d U .
H63A H 0.3851(4) 0.4283(12) 1.2175(5) 0.130 Uiso 1 calc R .
C64 C 0.3556(6) 0.5348(14) 1.2108(6) 0.129(8) Uani 1 d U .
H64A H 0.3834(6) 0.5630(14) 1.2163(6) 0.155 Uiso 1 calc R .
C65 C 0.3153(6) 0.5697(10) 1.2026(6) 0.106(5) Uani 1 d U .
H65A H 0.3144(6) 0.6232(10) 1.2023(6) 0.127 Uiso 1 calc R .
C66 C 0.2746(4) 0.5299(7) 1.1947(4) 0.069(3) Uani 1 d U .
H66A H 0.2464(4) 0.5568(7) 1.1893(4) 0.082 Uiso 1 calc R .
N71 N 0.1670(2) 0.4700(4) 1.1705(3) 0.049(2) Uani 1 d U .
C72 C 0.1529(3) 0.4809(5) 1.1099(4) 0.050(2) Uani 1 d U .
C73 C 0.1168(4) 0.5290(6) 1.0905(5) 0.065(3) Uani 1 d U .
H73A H 0.1087(4) 0.5388(6) 1.0483(5) 0.078 Uiso 1 calc R .
C74 C 0.0927(4) 0.5628(6) 1.1335(6) 0.079(3) Uani 1 d U .
H74A H 0.0667(4) 0.5934(6) 1.1206(6) 0.095 Uiso 1 calc R .
C75 C 0.1062(4) 0.5521(6) 1.1933(6) 0.077(3) Uani 1 d U .
H75A H 0.0906(4) 0.5765(6) 1.2230(6) 0.092 Uiso 1 calc R .
C76 C 0.1433(4) 0.5048(6) 1.2109(5) 0.067(3) Uani 1 d U .
H76A H 0.1523(4) 0.4966(6) 1.2531(5) 0.080 Uiso 1 calc R .
N81 N 0.2101(2) 0.3889(4) 1.0971(3) 0.043(2) Uani 1 d U .
C82 C 0.1790(3) 0.4389(5) 1.0688(4) 0.051(2) Uani 1 d U .
C83 C 0.1728(4) 0.4472(6) 1.0063(4) 0.066(3) Uani 1 d U .
H83A H 0.1508(4) 0.4821(6) 0.9877(4) 0.080 Uiso 1 calc R .
C84 C 0.1989(4) 0.4041(7) 0.9704(5) 0.081(4) Uani 1 d U .
H84A H 0.1954(4) 0.4097(7) 0.9274(5) 0.098 Uiso 1 calc R .
C85 C 0.2301(4) 0.3529(7) 0.9993(5) 0.071(3) Uani 1 d U .
H85A H 0.2480(4) 0.3221(7) 0.9762(5) 0.085 Uiso 1 calc R .
C86 C 0.2350(3) 0.3470(6) 1.0620(4) 0.057(3) Uani 1 d U .
H86A H 0.2567(3) 0.3120(6) 1.0812(4) 0.069 Uiso 1 calc R .
N101 N 0.2144(2) 0.3880(4) 1.2832(3) 0.041(2) Uani 1 d U .
C102 C 0.2431(5) 0.4206(8) 1.3270(6) 0.044(4) Uani 0.602(6) d PU 1
H10A H 0.2681(5) 0.4485(8) 1.3150(6) 0.052 Uiso 0.602(6) calc PR 1
C103 C 0.2391(4) 0.4167(8) 1.3900(6) 0.044(4) Uani 0.602(6) d PU 1
H10B H 0.2612(4) 0.4418(8) 1.4180(6) 0.052 Uiso 0.602(6) calc PR 1
C104 C 0.2043(3) 0.3781(5) 1.4114(4) 0.044(2) Uani 1 d U .
C105 C 0.1756(3) 0.3392(5) 1.3666(3) 0.037(2) Uani 1 d U .
C106 C 0.1820(3) 0.3457(5) 1.3035(4) 0.039(2) Uani 1 d U .
N111 N 0.1620(2) 0.3165(4) 1.1993(3) 0.041(2) Uani 1 d U .
C112 C 0.1331(4) 0.2811(8) 1.1563(6) 0.038(3) Uani 0.602(6) d PU 1
H11A H 0.1391(4) 0.2866(8) 1.1153(6) 0.046 Uiso 0.602(6) calc PR 1
C113 C 0.0954(4) 0.2374(8) 1.1663(6) 0.041(4) Uani 0.602(6) d PU 1
H11B H 0.0758(4) 0.2173(8) 1.1328(6) 0.049 Uiso 0.602(6) calc PR 1
C114 C 0.0867(3) 0.2234(5) 1.2243(4) 0.043(2) Uani 1 d U .
C115 C 0.1153(3) 0.2608(5) 1.2706(4) 0.038(2) Uani 1 d U .
C116 C 0.1522(3) 0.3057(5) 1.2563(4) 0.039(2) Uani 1 d U .
N121 N 0.0785(2) 0.2072(4) 1.3548(3) 0.043(2) Uani 1 d U .
C122 C 0.1093(3) 0.2509(5) 1.3344(3) 0.039(2) Uani 1 d U .
C123 C 0.1394(3) 0.2897(5) 1.3809(4) 0.042(2) Uani 1 d U .
N124 N 0.1307(2) 0.2750(4) 1.4377(3) 0.048(2) Uani 1 d U .
C202 C 0.1561(8) 0.3171(14) 1.4798(10) 0.054(7) Uani 0.398(6) d PU 2
H20A H 0.1499(8) 0.3124(14) 1.5208(10) 0.064 Uiso 0.398(6) calc PR 2
C203 C 0.1922(7) 0.3694(11) 1.4679(9) 0.044(6) Uani 0.398(6) d PU 2
H20B H 0.2077(7) 0.3979(11) 1.5006(9) 0.053 Uiso 0.398(6) calc PR 2
C212 C 0.0537(7) 0.1702(14) 1.3087(11) 0.057(7) Uani 0.398(6) d PU 2
H21A H 0.0313(7) 0.1360(14) 1.3198(11) 0.069 Uiso 0.398(6) calc PR 2
C213 C 0.0575(7) 0.1766(13) 1.2425(9) 0.046(6) Uani 0.398(6) d PU 2
H21B H 0.0386(7) 0.1466(13) 1.2139(9) 0.055 Uiso 0.398(6) calc PR 2
Cl1 Cl 0.08210(11) 0.4875(2) 0.36446(14) 0.0782(9) Uani 1 d U .
Cl2 Cl 0.2099(2) 0.3061(3) 0.5917(2) 0.0651(15) Uani 0.602(6) d PDU 1
Cl2' Cl 0.2299(3) 0.2895(4) 0.6301(4) 0.066(2) Uani 0.398(6) d PDU 2
Cl3 Cl 0.3229(2) -0.5899(4) 0.8853(3) 0.077(2) Uani 0.602(6) d PDU 1
Cl3' Cl 0.3086(3) -0.5331(6) 0.8738(3) 0.073(3) Uani 0.398(6) d PDU 2
Cl4 Cl 0.0000 -0.0514(5) 0.7500 0.068(2) Uani 0.50 d SPDU .
Cl4' Cl 0.0000 0.0487(17) 0.7500 0.207(11) Uani 0.50 d SPDU .
Cl5 Cl 0.1035(2) 0.2422(3) 0.9498(3) 0.078(2) Uani 0.50 d PU .
O11 O 0.0781(3) 0.4263(5) 0.3216(3) 0.088(2) Uani 1 d U .
O12 O 0.1201(3) 0.5324(5) 0.3542(4) 0.103(3) Uani 1 d U .
O13 O 0.0881(3) 0.4599(5) 0.4253(3) 0.096(3) Uani 1 d U .
O14 O 0.0397(3) 0.5295(6) 0.3550(4) 0.115(3) Uani 1 d U .
O21 O 0.2030(8) 0.3720(8) 0.5592(7) 0.186(11) Uani 0.602(6) d PDU 1
O21' O 0.2120(8) 0.2299(13) 0.6191(19) 0.255(25) Uani 0.398(6) d PDU 2
O22 O 0.1925(5) 0.3194(9) 0.6405(6) 0.215(8) Uani 1 d DU .
O23 O 0.1939(6) 0.2485(10) 0.5563(7) 0.137(8) Uani 0.602(6) d PDU 1
O23' O 0.2492(10) 0.2812(20) 0.6761(10) 0.336(33) Uani 0.398(6) d PDU 2
O24 O 0.2560(4) 0.2943(8) 0.5992(9) 0.276(12) Uani 1 d DU .
O31 O 0.2752(4) -0.5783(11) 0.8893(11) 0.337(14) Uani 1 d DU .
O32 O 0.3374(7) -0.6363(9) 0.9344(7) 0.157(9) Uani 0.602(6) d PDU 1
O32' O 0.2890(11) -0.4916(18) 0.8211(13) 0.337(35) Uani 0.398(6) d PDU 2
O33 O 0.3315(5) -0.6068(9) 0.8348(6) 0.236(9) Uani 1 d DU .
O34 O 0.3455(4) -0.5132(6) 0.8982(7) 0.172(6) Uani 1 d DU .
O41 O -0.0314(6) -0.0016(8) 0.7582(8) 0.212(8) Uani 1 d DU .
O42 O 0.0173(8) -0.0909(12) 0.7995(6) 0.183(11) Uani 0.602(6) d PDU 1
O42' O 0.0310(11) 0.0806(31) 0.7926(16) 0.351(47) Uani 0.398(6) d PDU 2
O51 O 0.0685(6) 0.1986(10) 0.9277(13) 0.145(10) Uani 0.50 d PU .
O52 O 0.0987(6) 0.3090(8) 0.9191(9) 0.098(6) Uani 0.50 d PU .
O53 O 0.0984(7) 0.2521(14) 1.0128(7) 0.128(8) Uani 0.50 d PU .
O54 O 0.1467(5) 0.2088(8) 0.9445(7) 0.080(5) Uani 0.50 d PU .
O1 O 0.1177(13) 0.2471(25) 1.0682(23) 0.327(28) Uani 0.50 d PU .
O2 O -0.0373(4) 0.3280(8) 0.7075(7) 0.183(6) Uani 1 d U .
O3 O 0.0000 0.3579(8) 0.2500 0.118(5) Uani 1 d SU .
O4 O 0.0473(8) 0.1779(17) 0.8240(19) 0.216(17) Uani 0.50 d PU .
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
N121 Ru1 N124 78.1(3) . .
N121 Ru1 N11 98.2(3) . .
N124 Ru1 N11 91.2(3) . .
N121 Ru1 N41 88.8(3) . .
N124 Ru1 N41 96.0(3) . .
N11 Ru1 N41 170.8(3) . .
N121 Ru1 N31 94.1(3) . .
N124 Ru1 N31 170.8(3) . .
N11 Ru1 N31 94.8(3) . .
N41 Ru1 N31 78.7(3) . .
N121 Ru1 N21 174.8(3) . .
N124 Ru1 N21 97.8(3) . .
N11 Ru1 N21 78.6(3) . .
N41 Ru1 N21 94.8(3) . .
N31 Ru1 N21 90.2(3) . .
N101 Ru2 N111 78.8(3) . .
N101 Ru2 N71 97.0(3) . .
N111 Ru2 N71 86.4(3) . .
N101 Ru2 N61 94.9(3) . .
N111 Ru2 N61 172.7(3) . .
N71 Ru2 N61 98.1(3) . .
N101 Ru2 N51 91.1(3) . .
N111 Ru2 N51 97.2(3) . .
N71 Ru2 N51 171.7(3) . .
N61 Ru2 N51 79.2(4) . .
N101 Ru2 N81 174.3(3) . .
N111 Ru2 N81 97.4(3) . .
N71 Ru2 N81 78.4(3) . .
N61 Ru2 N81 89.2(3) . .
N51 Ru2 N81 93.6(3) . .
C16 N11 C12 118.5(9) . .
C16 N11 Ru1 126.7(7) . .
C12 N11 Ru1 114.6(7) . .
N11 C12 C13 118.8(11) . .
N11 C12 C22 115.2(8) . .
C13 C12 C22 125.9(10) . .
C14 C13 C12 120.9(12) . .
C13 C14 C15 119.7(12) . .
C16 C15 C14 118.8(12) . .
N11 C16 C15 123.1(12) . .
C22 N21 C26 119.3(8) . .
C22 N21 Ru1 115.6(6) . .
C26 N21 Ru1 125.1(6) . .
N21 C22 C23 120.2(10) . .
N21 C22 C12 115.5(8) . .
C23 C22 C12 124.3(10) . .
C24 C23 C22 119.6(10) . .
C23 C24 C25 120.7(10) . .
C24 C25 C26 119.2(11) . .
N21 C26 C25 120.8(10) . .
C32 N31 C36 119.1(9) . .
C32 N31 Ru1 116.2(6) . .
C36 N31 Ru1 124.4(7) . .
N31 C32 C33 122.6(10) . .
N31 C32 C42 114.7(9) . .
C33 C32 C42 122.6(10) . .
C34 C33 C32 118.8(11) . .
C33 C34 C35 120.3(11) . .
C34 C35 C36 118.4(11) . .
N31 C36 C35 120.7(11) . .
C46 N41 C42 118.5(8) . .
C46 N41 Ru1 126.8(7) . .
C42 N41 Ru1 114.7(6) . .
C43 C42 N41 120.0(9) . .
C43 C42 C32 125.1(10) . .
N41 C42 C32 114.9(8) . .
C44 C43 C42 120.8(12) . .
C43 C44 C45 119.9(12) . .
C44 C45 C46 117.9(11) . .
N41 C46 C45 122.9(10) . .
C56 N51 C52 118.1(10) . .
C56 N51 Ru2 125.9(7) . .
C52 N51 Ru2 115.8(8) . .
N51 C52 C53 122.0(13) . .
N51 C52 C62 114.8(10) . .
C53 C52 C62 123.2(12) . .
C52 C53 C54 119.6(13) . .
C55 C54 C53 118.2(14) . .
C56 C55 C54 119.8(14) . .
N51 C56 C55 122.3(11) . .
C66 N61 C62 118.0(10) . .
C66 N61 Ru2 126.7(8) . .
C62 N61 Ru2 115.0(8) . .
N61 C62 C63 121.4(14) . .
N61 C62 C52 114.7(9) . .
C63 C62 C52 123.9(14) . .
C62 C63 C64 117.7(16) . .
C65 C64 C63 119.2(16) . .
C64 C65 C66 121.2(18) . .
N61 C66 C65 122.4(14) . .
C76 N71 C72 118.0(8) . .
C76 N71 Ru2 125.3(7) . .
C72 N71 Ru2 115.9(6) . .
N71 C72 C73 121.2(9) . .
N71 C72 C82 114.9(8) . .
C73 C72 C82 123.9(9) . .
C72 C73 C74 119.1(10) . .
C75 C74 C73 120.0(11) . .
C74 C75 C76 118.9(11) . .
N71 C76 C75 122.7(10) . .
C86 N81 C82 118.0(8) . .
C86 N81 Ru2 126.2(6) . .
C82 N81 Ru2 115.7(6) . .
N81 C82 C83 121.7(9) . .
N81 C82 C72 114.5(8) . .
C83 C82 C72 123.8(9) . .
C82 C83 C84 119.9(10) . .
C85 C84 C83 118.1(11) . .
C86 C85 C84 119.5(11) . .
N81 C86 C85 122.7(10) . .
C106 N101 C102 114.2(9) . .
C106 N101 Ru2 116.0(5) . .
C102 N101 Ru2 129.7(7) . .
N101 C102 C103 125.0(12) . .
C104 C103 C102 121.6(12) . .
C203 C104 C105 113.3(11) . .
C103 C104 C105 114.3(9) . .
C104 C105 C106 120.6(8) . .
C104 C105 C123 122.5(7) . .
C106 C105 C123 116.8(7) . .
N101 C106 C105 123.9(7) . .
N101 C106 C116 114.9(7) . .
C105 C106 C116 121.2(7) . .
C116 N111 C112 114.2(8) . .
C116 N111 Ru2 115.3(5) . .
C112 N111 Ru2 130.5(7) . .
N111 C112 C113 126.1(11) . .
C114 C113 C112 119.8(11) . .
C213 C114 C115 115.6(11) . .
C113 C114 C115 115.9(9) . .
C114 C115 C116 120.3(7) . .
C114 C115 C122 121.2(7) . .
C116 C115 C122 118.4(7) . .
N111 C116 C115 123.5(7) . .
N111 C116 C106 115.1(7) . .
C115 C116 C106 121.4(7) . .
C122 N121 C212 110.9(11) . .
C122 N121 Ru1 117.0(5) . .
C212 N121 Ru1 131.9(10) . .
N121 C122 C123 114.9(7) . .
N121 C122 C115 125.3(7) . .
C123 C122 C115 119.8(8) . .
N124 C123 C105 123.9(7) . .
N124 C123 C122 113.9(7) . .
C105 C123 C122 122.3(8) . .
C123 N124 C202 112.8(12) . .
C123 N124 Ru1 116.1(6) . .
C202 N124 Ru1 130.9(11) . .
N124 C202 C203 125.5(18) . .
C104 C203 C202 121.4(16) . .
N121 C212 C213 127.5(17) . .
C114 C213 C212 119.3(16) . .
O12 Cl1 O13 109.9(5) . .
O12 Cl1 O11 108.8(5) . .
O13 Cl1 O11 110.8(6) . .
O12 Cl1 O14 111.5(6) . .
O13 Cl1 O14 108.5(6) . .
O11 Cl1 O14 107.3(5) . .
O22 Cl2 O23 119.5(11) . .
O22 Cl2 O24 115.0(11) . .
O23 Cl2 O24 102.9(10) . .
O22 Cl2 O21 103.7(10) . .
O23 Cl2 O21 109.1(10) . .
O24 Cl2 O21 105.9(10) . .
O24 Cl2' O23' 105.5(15) . .
O24 Cl2' O21' 105.4(16) . .
O23' Cl2' O21' 103.4(17) . .
O24 Cl2' O22 140.5(14) . .
O23' Cl2' O22 104.1(14) . .
O21' Cl2' O22 92.4(12) . .
O33 Cl3 O32 119.6(11) . .
O33 Cl3 O31 114.3(12) . .
O32 Cl3 O31 104.2(10) . .
O33 Cl3 O34 104.9(9) . .
O32 Cl3 O34 107.3(9) . .
O31 Cl3 O34 105.4(10) . .
O34 Cl3' O31 134.8(13) . .
O34 Cl3' O32' 117.5(15) . .
O31 Cl3' O32' 106.4(13) . .
O34 Cl3' O33 93.7(9) . .
O31 Cl3' O33 90.9(11) . .
O32' Cl3' O33 97.1(13) . .
O41 Cl4 O41 94.5(17) 2_556 .
O41 Cl4 O42 116.2(11) 2_556 2_556
O41 Cl4 O42 105.4(14) . 2_556
O41 Cl4 O42 105.4(14) 2_556 .
O41 Cl4 O42 116.2(11) . .
O42 Cl4 O42 117.2(21) 2_556 .
O41 Cl4 Cl4' 47.3(8) 2_556 .
O41 Cl4 Cl4' 47.3(9) . .
O42 Cl4 Cl4' 121.4(10) 2_556 .
O42 Cl4 Cl4' 121.4(10) . .
O41 Cl4' O41 94.0(24) 2_556 .
O41 Cl4' O42' 87.7(23) 2_556 .
O41 Cl4' O42' 127.7(22) . .
O41 Cl4' O42' 127.7(22) 2_556 2_556
O41 Cl4' O42' 87.7(23) . 2_556
O42' Cl4' O42' 130.4(54) . 2_556
O41 Cl4' Cl4 47.0(12) 2_556 .
O41 Cl4' Cl4 47.0(12) . .
O42' Cl4' Cl4 114.8(27) . .
O42' Cl4' Cl4 114.8(27) 2_556 .
O51 Cl5 O52 107.3(14) . .
O51 Cl5 O54 112.5(10) . .
O52 Cl5 O54 111.0(9) . .
O51 Cl5 O53 105.2(16) . .
O52 Cl5 O53 111.2(13) . .
O54 Cl5 O53 109.6(11) . .
Cl2' O21' O22 45.4(8) . .
Cl2' O22 O21' 42.2(7) . .
Cl2' O23' O24 36.9(8) . .
Cl2' O24 O23' 37.6(10) . .
Cl4 O41 Cl4' 85.7(18) . .
O1 O53 Cl5 146.3(30) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N121 2.013(7) .
Ru1 N124 2.019(7) .
Ru1 N11 2.047(8) .
Ru1 N41 2.051(7) .
Ru1 N31 2.065(7) .
Ru1 N21 2.068(7) .
Ru2 N101 2.038(7) .
Ru2 N111 2.043(7) .
Ru2 N71 2.058(8) .
Ru2 N61 2.062(8) .
Ru2 N51 2.067(8) .
Ru2 N81 2.073(7) .
N11 C16 1.354(13) .
N11 C12 1.389(12) .
C12 C13 1.406(15) .
C12 C22 1.437(14) .
C13 C14 1.36(2) .
C14 C15 1.38(2) .
C15 C16 1.371(15) .
N21 C22 1.341(11) .
N21 C26 1.353(11) .
C22 C23 1.423(13) .
C23 C24 1.34(2) .
C24 C25 1.35(2) .
C25 C26 1.415(13) .
N31 C32 1.327(11) .
N31 C36 1.364(12) .
C32 C33 1.376(13) .
C32 C42 1.469(13) .
C33 C34 1.37(2) .
C34 C35 1.38(2) .
C35 C36 1.398(15) .
N41 C46 1.342(11) .
N41 C42 1.380(12) .
C42 C43 1.379(13) .
C43 C44 1.36(2) .
C44 C45 1.39(2) .
C45 C46 1.385(14) .
N51 C56 1.347(12) .
N51 C52 1.351(12) .
C52 C53 1.38(2) .
C52 C62 1.48(2) .
C53 C54 1.39(2) .
C54 C55 1.38(2) .
C55 C56 1.373(14) .
N61 C66 1.339(13) .
N61 C62 1.376(14) .
C62 C63 1.40(2) .
C63 C64 1.42(2) .
C64 C65 1.33(2) .
C65 C66 1.38(2) .
N71 C76 1.349(12) .
N71 C72 1.366(11) .
C72 C73 1.386(13) .
C72 C82 1.465(13) .
C73 C74 1.391(15) .
C74 C75 1.348(15) .
C75 C76 1.392(14) .
N81 C86 1.355(11) .
N81 C82 1.367(11) .
C82 C83 1.380(12) .
C83 C84 1.40(2) .
C84 C85 1.39(2) .
C85 C86 1.380(13) .
N101 C106 1.332(10) .
N101 C102 1.333(14) .
C102 C103 1.41(2) .
C103 C104 1.36(2) .
C104 C203 1.35(2) .
C104 C105 1.399(11) .
C105 C106 1.437(11) .
C105 C123 1.443(11) .
C106 C116 1.459(11) .
N111 C116 1.341(10) .
N111 C112 1.348(14) .
C112 C113 1.39(2) .
C113 C114 1.363(15) .
C114 C213 1.29(2) .
C114 C115 1.406(11) .
C115 C116 1.412(11) .
C115 C122 1.454(11) .
N121 C122 1.312(10) .
N121 C212 1.35(3) .
C122 C123 1.445(11) .
C123 N124 1.340(10) .
N124 C202 1.34(2) .
C202 C203 1.46(3) .
C212 C213 1.49(3) .
Cl1 O12 1.411(9) .
Cl1 O13 1.422(8) .
Cl1 O11 1.438(8) .
Cl1 O14 1.442(9) .
Cl2 O22 1.272(12) .
Cl2 O23 1.337(13) .
Cl2 O24 1.356(12) .
Cl2 O21 1.375(13) .
Cl2' O24 1.093(12) .
Cl2' O23' 1.11(2) .
Cl2' O21' 1.19(2) .
Cl2' O22 1.262(12) .
Cl3 O33 1.213(12) .
Cl3 O32 1.388(14) .
Cl3 O31 1.424(13) .
Cl3 O34 1.526(11) .
Cl3' O34 1.200(11) .
Cl3' O31 1.343(14) .
Cl3' O32' 1.44(2) .
Cl3' O33 1.746(15) .
Cl4 O41 1.305(15) 2_556
Cl4 O41 1.305(15) .
Cl4 O42 1.345(14) 2_556
Cl4 O42 1.345(14) .
Cl4 Cl4' 1.78(3) .
Cl4' O41 1.31(2) 2_556
Cl4' O41 1.31(2) .
Cl4' O42' 1.35(2) .
Cl4' O42' 1.35(2) 2_556
Cl5 O51 1.33(2) .
Cl5 O52 1.37(2) .
Cl5 O54 1.42(2) .
Cl5 O53 1.43(2) .
O21' O22 1.77(2) .
O23' O24 1.76(2) .
O53 O1 1.29(4) .
