#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/30/4313034.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_4313034
loop_
_publ_author_name
'Karl M. Kadish'
'Li-Lun Wang'
'Antoine Thuriere'
'Eric Van Caemelbecke'
'John L. Bear'
_publ_section_title
;
 Factors Affecting the Electrochemical and Spectroelectrochemical
 Properties of Diruthenium(III,II) Complexes Containing Four Identical
 Unsymmetrical Bridging Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              834
_journal_page_last               843
_journal_paper_doi               10.1021/ic020590x
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C44 H24 Cl F12 N8 Ru2'
_chemical_formula_weight         1130.30
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.666(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.9789(12)
_cell_length_b                   9.7169(5)
_cell_length_c                   38.3705(21)
_cell_measurement_reflns_used    6316
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.51
_cell_measurement_theta_min      1.82
_cell_volume                     8325.0(8)
_computing_cell_refinement       'Bruker SAINT software (Bruker, 1999)'
_computing_data_collection       'Siemens SMART software (Siemens, 1996)'
_computing_data_reduction        'Bruker SAINT software (Bruker, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 1K
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       CCD
_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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0142
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            19219
_diffrn_reflns_theta_full        23.51
_diffrn_reflns_theta_max         23.51
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_T_max  0.9083
_exptl_absorpt_correction_T_min  0.7282
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Very dark green'
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Flat column'
_exptl_crystal_F_000             4456
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.000040(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         6115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0229P)²+22.6862P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0615
_reflns_number_gt                5251
_reflns_number_total             6533
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            ic020590x_2.cif
_cod_data_source_block           k688
_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.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' 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_formula_sum        'C44 H24 N8 Cl F12 Ru2'
_cod_database_code               4313034
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 0.400811(11) 0.32807(2) 0.379242(6) 0.02079(8) Uani 1 1 d . . .
Ru2 Ru 0.405618(10) 0.55702(2) 0.366729(6) 0.01967(8) Uani 1 1 d . . .
Cl1 Cl 0.38811(4) 0.08231(8) 0.39073(2) 0.03265(19) Uani 1 1 d . . .
F1 F 0.56553(9) 0.6154(2) 0.35538(6) 0.0452(5) Uani 1 1 d . . .
F2 F 0.63251(11) 1.0313(2) 0.41226(7) 0.0641(7) Uani 1 1 d . . .
F3 F 0.49043(10) 0.7683(3) 0.45176(6) 0.0564(6) Uani 1 1 d . . .
F4 F 0.38999(9) 0.42180(19) 0.25169(5) 0.0412(5) Uani 1 1 d . . .
F5 F 0.40583(11) 0.8651(2) 0.20688(6) 0.0602(6) Uani 1 1 d . . .
F6 F 0.45991(9) 0.78663(19) 0.33055(5) 0.0382(5) Uani 1 1 d . . .
F7 F 0.33740(9) 0.82423(19) 0.32255(6) 0.0449(5) Uani 1 1 d . . .
F8 F 0.15783(9) 0.9580(2) 0.35033(6) 0.0503(6) Uani 1 1 d . . .
F9 F 0.21105(9) 0.49296(19) 0.35479(6) 0.0427(5) Uani 1 1 d . . .
F10 F 0.24227(8) 0.22475(19) 0.37394(5) 0.0376(5) Uani 1 1 d . . .
F11 F 0.22560(11) -0.0054(2) 0.47826(6) 0.0566(6) Uani 1 1 d . . .
F12 F 0.37821(9) 0.3189(2) 0.48320(5) 0.0451(5) Uani 1 1 d . . .
N1 N 0.47353(11) 0.3512(3) 0.42314(7) 0.0254(6) Uani 1 1 d . . .
N2 N 0.48912(11) 0.5651(3) 0.40036(7) 0.0265(6) Uani 1 1 d . . .
N3 N 0.46077(11) 0.2902(3) 0.34688(6) 0.0245(6) Uani 1 1 d . . .
N4 N 0.43776(11) 0.5076(3) 0.32291(6) 0.0232(6) Uani 1 1 d . . .
N5 N 0.33340(11) 0.3158(2) 0.33120(7) 0.0241(6) Uani 1 1 d . . .
N6 N 0.31921(11) 0.5500(3) 0.33570(7) 0.0241(6) Uani 1 1 d . . .
N7 N 0.36557(11) 0.6087(2) 0.40712(6) 0.0225(5) Uani 1 1 d . . .
N8 N 0.34069(11) 0.3796(2) 0.41077(7) 0.0237(6) Uani 1 1 d . . .
C1 C 0.49005(15) 0.2509(3) 0.44827(8) 0.0324(8) Uani 1 1 d . . .
H1 H 0.4650 0.1737 0.4472 0.039 Uiso 1 1 calc R . .
C2 C 0.54111(17) 0.2567(4) 0.47498(9) 0.0403(9) Uani 1 1 d . . .
H2 H 0.5510 0.1853 0.4919 0.048 Uiso 1 1 calc R . .
C3 C 0.57805(17) 0.3703(4) 0.47665(10) 0.0474(10) Uani 1 1 d . . .
H3 H 0.6137 0.3763 0.4946 0.057 Uiso 1 1 calc R . .
C4 C 0.56245(16) 0.4735(4) 0.45206(10) 0.0417(9) Uani 1 1 d . . .
H4 H 0.5876 0.5504 0.4530 0.050 Uiso 1 1 calc R . .
C5 C 0.50877(14) 0.4652(3) 0.42525(8) 0.0271(7) Uani 1 1 d . . .
C6 C 0.52514(13) 0.6856(3) 0.40329(8) 0.0249(7) Uani 1 1 d . . .
C7 C 0.56386(14) 0.7098(3) 0.38094(9) 0.0292(7) Uani 1 1 d . . .
C8 C 0.60001(14) 0.8236(4) 0.38314(9) 0.0369(8) Uani 1 1 d . . .
H8 H 0.6255 0.8361 0.3675 0.044 Uiso 1 1 calc R . .
C9 C 0.59718(16) 0.9179(3) 0.40912(10) 0.0390(9) Uani 1 1 d . . .
C10 C 0.56046(16) 0.9035(4) 0.43205(10) 0.0425(9) Uani 1 1 d . . .
H10 H 0.5591 0.9703 0.4495 0.051 Uiso 1 1 calc R . .
C11 C 0.52530(15) 0.7868(4) 0.42856(9) 0.0349(8) Uani 1 1 d . . .
C12 C 0.49066(14) 0.1691(3) 0.34821(9) 0.0304(7) Uani 1 1 d . . .
H12 H 0.4866 0.1041 0.3656 0.036 Uiso 1 1 calc R . .
C13 C 0.52631(15) 0.1367(3) 0.32554(9) 0.0341(8) Uani 1 1 d . . .
H13 H 0.5452 0.0504 0.3268 0.041 Uiso 1 1 calc R . .
C14 C 0.53386(14) 0.2348(4) 0.30056(9) 0.0337(8) Uani 1 1 d . . .
H14 H 0.5582 0.2155 0.2846 0.040 Uiso 1 1 calc R . .
C15 C 0.50583(14) 0.3592(3) 0.29926(8) 0.0300(7) Uani 1 1 d . . .
H15 H 0.5117 0.4264 0.2828 0.036 Uiso 1 1 calc R . .
C16 C 0.46785(13) 0.3871(3) 0.32262(8) 0.0238(7) Uani 1 1 d . . .
C17 C 0.42942(13) 0.5964(3) 0.29293(8) 0.0235(7) Uani 1 1 d . . .
C18 C 0.40590(14) 0.5547(3) 0.25770(9) 0.0297(7) Uani 1 1 d . . .
C19 C 0.39859(15) 0.6412(4) 0.22840(9) 0.0368(8) Uani 1 1 d . . .
H19 H 0.3843 0.6084 0.2049 0.044 Uiso 1 1 calc R . .
C20 C 0.41308(15) 0.7762(4) 0.23514(9) 0.0379(9) Uani 1 1 d . . .
C21 C 0.43343(14) 0.8290(4) 0.26893(9) 0.0355(8) Uani 1 1 d . . .
H21 H 0.4418 0.9232 0.2728 0.043 Uiso 1 1 calc R . .
C22 C 0.44102(13) 0.7369(3) 0.29702(8) 0.0277(7) Uani 1 1 d . . .
C23 C 0.32232(16) 0.1973(3) 0.31239(9) 0.0329(8) Uani 1 1 d . . .
H23 H 0.3471 0.1210 0.3202 0.039 Uiso 1 1 calc R . .
C24 C 0.27654(17) 0.1838(4) 0.28246(9) 0.0412(9) Uani 1 1 d . . .
H24 H 0.2703 0.1001 0.2698 0.049 Uiso 1 1 calc R . .
C25 C 0.23954(16) 0.2961(4) 0.27112(9) 0.0405(9) Uani 1 1 d . . .
H25 H 0.2072 0.2886 0.2510 0.049 Uiso 1 1 calc R . .
C26 C 0.25051(15) 0.4167(4) 0.28932(9) 0.0330(8) Uani 1 1 d . . .
H26 H 0.2250 0.4925 0.2822 0.040 Uiso 1 1 calc R . .
C27 C 0.30038(14) 0.4283(3) 0.31902(8) 0.0263(7) Uani 1 1 d . . .
C28 C 0.27627(13) 0.6511(3) 0.33737(8) 0.0247(7) Uani 1 1 d . . .
C29 C 0.28596(14) 0.7900(3) 0.33196(9) 0.0302(7) Uani 1 1 d . . .
C30 C 0.24808(15) 0.8947(3) 0.33621(9) 0.0355(8) Uani 1 1 d . . .
H30 H 0.2569 0.9872 0.3325 0.043 Uiso 1 1 calc R . .
C31 C 0.19688(15) 0.8577(3) 0.34610(9) 0.0349(8) Uani 1 1 d . . .
C32 C 0.18294(14) 0.7246(4) 0.35233(9) 0.0356(8) Uani 1 1 d . . .
H32 H 0.1476 0.7022 0.3593 0.043 Uiso 1 1 calc R . .
C33 C 0.22317(14) 0.6249(3) 0.34785(9) 0.0304(8) Uani 1 1 d . . .
C34 C 0.36044(15) 0.7436(3) 0.41536(8) 0.0299(7) Uani 1 1 d . . .
H34 H 0.3839 0.8084 0.4067 0.036 Uiso 1 1 calc R . .
C35 C 0.32310(16) 0.7892(3) 0.43559(9) 0.0351(8) Uani 1 1 d . . .
H35 H 0.3211 0.8832 0.4410 0.042 Uiso 1 1 calc R . .
C36 C 0.28794(15) 0.6928(3) 0.44797(9) 0.0351(8) Uani 1 1 d . . .
H36 H 0.2610 0.7216 0.4615 0.042 Uiso 1 1 calc R . .
C37 C 0.29259(14) 0.5559(3) 0.44041(8) 0.0298(7) Uani 1 1 d . . .
H37 H 0.2687 0.4912 0.4488 0.036 Uiso 1 1 calc R . .
C38 C 0.33300(13) 0.5112(3) 0.42012(8) 0.0235(7) Uani 1 1 d . . .
C39 C 0.31170(14) 0.2790(3) 0.42772(8) 0.0251(7) Uani 1 1 d . . .
C40 C 0.26248(14) 0.2039(3) 0.40947(8) 0.0282(7) Uani 1 1 d . . .
C41 C 0.23270(15) 0.1091(3) 0.42555(9) 0.0331(8) Uani 1 1 d . . .
H41 H 0.1992 0.0609 0.4123 0.040 Uiso 1 1 calc R . .
C42 C 0.25391(16) 0.0882(3) 0.46164(10) 0.0372(9) Uani 1 1 d . . .
C43 C 0.30287(16) 0.1551(3) 0.48186(9) 0.0360(8) Uani 1 1 d . . .
H43 H 0.3169 0.1380 0.5065 0.043 Uiso 1 1 calc R . .
C44 C 0.33055(15) 0.2494(3) 0.46398(9) 0.0317(8) 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'
F F 0.0171 0.0103 '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
N1 Ru1 N3 89.08(10) . . ?
N1 Ru1 N8 91.12(10) . . ?
N3 Ru1 N8 176.27(9) . . ?
N1 Ru1 N5 173.32(9) . . ?
N3 Ru1 N5 85.54(9) . . ?
N8 Ru1 N5 93.99(10) . . ?
N1 Ru1 Ru2 89.75(7) . . ?
N3 Ru1 Ru2 88.57(7) . . ?
N8 Ru1 Ru2 87.70(7) . . ?
N5 Ru1 Ru2 86.18(7) . . ?
N1 Ru1 Cl1 93.80(7) . . ?
N3 Ru1 Cl1 93.35(7) . . ?
N8 Ru1 Cl1 90.35(7) . . ?
N5 Ru1 Cl1 90.47(7) . . ?
Ru2 Ru1 Cl1 175.99(2) . . ?
N7 Ru2 N2 92.04(10) . . ?
N7 Ru2 N4 174.43(10) . . ?
N2 Ru2 N4 93.46(10) . . ?
N7 Ru2 N6 84.33(10) . . ?
N2 Ru2 N6 176.32(10) . . ?
N4 Ru2 N6 90.18(10) . . ?
N7 Ru2 Ru1 91.55(7) . . ?
N2 Ru2 Ru1 89.40(7) . . ?
N4 Ru2 Ru1 89.37(7) . . ?
N6 Ru2 Ru1 90.09(7) . . ?
C1 N1 C5 118.5(3) . . ?
C1 N1 Ru1 122.1(2) . . ?
C5 N1 Ru1 119.1(2) . . ?
C5 N2 C6 116.1(3) . . ?
C5 N2 Ru2 121.4(2) . . ?
C6 N2 Ru2 121.54(19) . . ?
C12 N3 C16 119.0(3) . . ?
C12 N3 Ru1 121.9(2) . . ?
C16 N3 Ru1 119.1(2) . . ?
C16 N4 C17 119.3(2) . . ?
C16 N4 Ru2 119.41(19) . . ?
C17 N4 Ru2 121.27(19) . . ?
C27 N5 C23 119.0(3) . . ?
C27 N5 Ru1 119.5(2) . . ?
C23 N5 Ru1 121.4(2) . . ?
C27 N6 C28 118.6(3) . . ?
C27 N6 Ru2 117.0(2) . . ?
C28 N6 Ru2 122.82(19) . . ?
C34 N7 C38 119.7(3) . . ?
C34 N7 Ru2 119.5(2) . . ?
C38 N7 Ru2 119.21(19) . . ?
C38 N8 C39 115.1(2) . . ?
C38 N8 Ru1 121.59(19) . . ?
C39 N8 Ru1 122.82(19) . . ?
N1 C1 C2 123.3(3) . . ?
C1 C2 C3 118.5(3) . . ?
C4 C3 C2 119.7(3) . . ?
C3 C4 C5 120.3(3) . . ?
N2 C5 N1 116.3(3) . . ?
N2 C5 C4 124.0(3) . . ?
N1 C5 C4 119.7(3) . . ?
C11 C6 C7 114.6(3) . . ?
C11 C6 N2 123.2(3) . . ?
C7 C6 N2 122.3(3) . . ?
F1 C7 C8 118.1(3) . . ?
F1 C7 C6 117.6(3) . . ?
C8 C7 C6 124.3(3) . . ?
C9 C8 C7 116.9(3) . . ?
F2 C9 C10 118.4(3) . . ?
F2 C9 C8 118.6(3) . . ?
C10 C9 C8 123.1(3) . . ?
C9 C10 C11 117.4(3) . . ?
F3 C11 C6 117.8(3) . . ?
F3 C11 C10 118.2(3) . . ?
C6 C11 C10 123.9(3) . . ?
N3 C12 C13 123.4(3) . . ?
C12 C13 C14 118.2(3) . . ?
C15 C14 C13 119.8(3) . . ?
C14 C15 C16 120.2(3) . . ?
N3 C16 N4 116.5(3) . . ?
N3 C16 C15 119.4(3) . . ?
N4 C16 C15 124.0(3) . . ?
C18 C17 C22 114.5(3) . . ?
C18 C17 N4 124.0(3) . . ?
C22 C17 N4 121.4(3) . . ?
F4 C18 C19 117.9(3) . . ?
F4 C18 C17 118.2(3) . . ?
C19 C18 C17 123.9(3) . . ?
C20 C19 C18 117.0(3) . . ?
C19 C20 F5 118.7(3) . . ?
C19 C20 C21 123.6(3) . . ?
F5 C20 C21 117.7(3) . . ?
C20 C21 C22 116.6(3) . . ?
F6 C22 C21 117.8(3) . . ?
F6 C22 C17 118.0(3) . . ?
C21 C22 C17 124.2(3) . . ?
N5 C23 C24 122.8(3) . . ?
C23 C24 C25 118.7(3) . . ?
C26 C25 C24 119.5(3) . . ?
C25 C26 C27 119.9(3) . . ?
N5 C27 N6 116.7(3) . . ?
N5 C27 C26 119.7(3) . . ?
N6 C27 C26 123.5(3) . . ?
C29 C28 C33 113.7(3) . . ?
C29 C28 N6 122.2(3) . . ?
C33 C28 N6 123.9(3) . . ?
F7 C29 C30 117.8(3) . . ?
F7 C29 C28 117.2(3) . . ?
C30 C29 C28 124.9(3) . . ?
C31 C30 C29 116.7(3) . . ?
F8 C31 C30 118.7(3) . . ?
F8 C31 C32 118.0(3) . . ?
C30 C31 C32 123.4(3) . . ?
C31 C32 C33 116.8(3) . . ?
F9 C33 C32 117.8(3) . . ?
F9 C33 C28 117.7(3) . . ?
C32 C33 C28 124.5(3) . . ?
N7 C34 C35 123.3(3) . . ?
C34 C35 C36 118.0(3) . . ?
C37 C36 C35 120.0(3) . . ?
C36 C37 C38 120.6(3) . . ?
N8 C38 N7 116.1(3) . . ?
N8 C38 C37 125.6(3) . . ?
N7 C38 C37 118.2(3) . . ?
C44 C39 C40 114.9(3) . . ?
C44 C39 N8 122.1(3) . . ?
C40 C39 N8 123.0(3) . . ?
F10 C40 C41 117.7(3) . . ?
F10 C40 C39 118.4(3) . . ?
C41 C40 C39 123.9(3) . . ?
C42 C41 C40 117.2(3) . . ?
F11 C42 C41 118.5(3) . . ?
F11 C42 C43 118.1(3) . . ?
C41 C42 C43 123.4(3) . . ?
C42 C43 C44 116.4(3) . . ?
F12 C44 C43 117.9(3) . . ?
F12 C44 C39 117.8(3) . . ?
C43 C44 C39 124.3(3) . . ?
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 N1 2.086(3) . ?
Ru1 N3 2.094(2) . ?
Ru1 N8 2.100(2) . ?
Ru1 N5 2.112(3) . ?
Ru1 Ru2 2.2841(3) . ?
Ru1 Cl1 2.4582(8) . ?
Ru2 N7 2.043(2) . ?
Ru2 N2 2.045(3) . ?
Ru2 N4 2.047(2) . ?
Ru2 N6 2.061(2) . ?
F1 C7 1.350(4) . ?
F2 C9 1.357(4) . ?
F3 C11 1.343(4) . ?
F4 C18 1.347(4) . ?
F5 C20 1.365(4) . ?
F6 C22 1.347(4) . ?
F7 C29 1.356(4) . ?
F8 C31 1.360(4) . ?
F9 C33 1.352(4) . ?
F10 C40 1.348(4) . ?
F11 C42 1.361(4) . ?
F12 C44 1.348(4) . ?
N1 C1 1.360(4) . ?
N1 C5 1.364(4) . ?
N2 C5 1.362(4) . ?
N2 C6 1.423(4) . ?
N3 C12 1.358(4) . ?
N3 C16 1.360(4) . ?
N4 C16 1.361(4) . ?
N4 C17 1.414(4) . ?
N5 C27 1.349(4) . ?
N5 C23 1.351(4) . ?
N6 C27 1.366(4) . ?
N6 C28 1.404(4) . ?
N7 C34 1.360(4) . ?
N7 C38 1.373(4) . ?
N8 C38 1.351(4) . ?
N8 C39 1.423(4) . ?
C1 C2 1.365(5) . ?
C2 C3 1.384(5) . ?
C3 C4 1.366(5) . ?
C4 C5 1.409(5) . ?
C6 C11 1.380(4) . ?
C6 C7 1.394(4) . ?
C7 C8 1.374(5) . ?
C8 C9 1.367(5) . ?
C9 C10 1.363(5) . ?
C10 C11 1.380(5) . ?
C12 C13 1.365(5) . ?
C13 C14 1.392(5) . ?
C14 C15 1.364(5) . ?
C15 C16 1.417(4) . ?
C17 C18 1.392(4) . ?
C17 C22 1.393(5) . ?
C18 C19 1.382(5) . ?
C19 C20 1.363(5) . ?
C20 C21 1.370(5) . ?
C21 C22 1.380(5) . ?
C23 C24 1.368(5) . ?
C24 C25 1.388(5) . ?
C25 C26 1.357(5) . ?
C26 C27 1.417(4) . ?
C28 C29 1.392(4) . ?
C28 C33 1.395(4) . ?
C29 C30 1.373(5) . ?
C30 C31 1.367(5) . ?
C31 C32 1.367(5) . ?
C32 C33 1.378(5) . ?
C34 C35 1.360(5) . ?
C35 C36 1.392(5) . ?
C36 C37 1.371(5) . ?
C37 C38 1.414(4) . ?
C39 C44 1.386(4) . ?
C39 C40 1.389(4) . ?
C40 C41 1.377(4) . ?
C41 C42 1.370(5) . ?
C42 C43 1.371(5) . ?
C43 C44 1.386(5) . ?
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
N1 Ru1 Ru2 N7 -77.26(10) . . . . ?
N3 Ru1 Ru2 N7 -166.34(10) . . . . ?
N8 Ru1 Ru2 N7 13.88(10) . . . . ?
N5 Ru1 Ru2 N7 108.03(9) . . . . ?
Cl1 Ru1 Ru2 N7 74.9(3) . . . . ?
N1 Ru1 Ru2 N2 14.76(10) . . . . ?
N3 Ru1 Ru2 N2 -74.32(10) . . . . ?
N8 Ru1 Ru2 N2 105.90(10) . . . . ?
N5 Ru1 Ru2 N2 -159.95(10) . . . . ?
Cl1 Ru1 Ru2 N2 166.9(3) . . . . ?
N1 Ru1 Ru2 N4 108.24(10) . . . . ?
N3 Ru1 Ru2 N4 19.15(10) . . . . ?
N8 Ru1 Ru2 N4 -160.63(10) . . . . ?
N5 Ru1 Ru2 N4 -66.48(10) . . . . ?
Cl1 Ru1 Ru2 N4 -99.6(3) . . . . ?
N1 Ru1 Ru2 N6 -161.59(10) . . . . ?
N3 Ru1 Ru2 N6 109.32(10) . . . . ?
N8 Ru1 Ru2 N6 -70.45(10) . . . . ?
N5 Ru1 Ru2 N6 23.70(9) . . . . ?
Cl1 Ru1 Ru2 N6 -9.5(3) . . . . ?
N3 Ru1 N1 C1 -103.0(2) . . . . ?
N8 Ru1 N1 C1 80.7(2) . . . . ?
N5 Ru1 N1 C1 -139.3(8) . . . . ?
Ru2 Ru1 N1 C1 168.4(2) . . . . ?
Cl1 Ru1 N1 C1 -9.7(2) . . . . ?
N3 Ru1 N1 C5 71.4(2) . . . . ?
N8 Ru1 N1 C5 -104.9(2) . . . . ?
N5 Ru1 N1 C5 35.1(9) . . . . ?
Ru2 Ru1 N1 C5 -17.2(2) . . . . ?
Cl1 Ru1 N1 C5 164.7(2) . . . . ?
N7 Ru2 N2 C5 73.6(2) . . . . ?
N4 Ru2 N2 C5 -107.3(2) . . . . ?
N6 Ru2 N2 C5 64.1(16) . . . . ?
Ru1 Ru2 N2 C5 -18.0(2) . . . . ?
N7 Ru2 N2 C6 -95.2(2) . . . . ?
N4 Ru2 N2 C6 84.0(2) . . . . ?
N6 Ru2 N2 C6 -104.6(15) . . . . ?
Ru1 Ru2 N2 C6 173.3(2) . . . . ?
N1 Ru1 N3 C12 74.3(2) . . . . ?
N8 Ru1 N3 C12 167.5(14) . . . . ?
N5 Ru1 N3 C12 -109.7(2) . . . . ?
Ru2 Ru1 N3 C12 164.0(2) . . . . ?
Cl1 Ru1 N3 C12 -19.5(2) . . . . ?
N1 Ru1 N3 C16 -108.9(2) . . . . ?
N8 Ru1 N3 C16 -15.8(16) . . . . ?
N5 Ru1 N3 C16 67.1(2) . . . . ?
Ru2 Ru1 N3 C16 -19.2(2) . . . . ?
Cl1 Ru1 N3 C16 157.3(2) . . . . ?
N7 Ru2 N4 C16 -125.9(9) . . . . ?
N2 Ru2 N4 C16 63.1(2) . . . . ?
N6 Ru2 N4 C16 -116.4(2) . . . . ?
Ru1 Ru2 N4 C16 -26.3(2) . . . . ?
N7 Ru2 N4 C17 54.3(11) . . . . ?
N2 Ru2 N4 C17 -116.8(2) . . . . ?
N6 Ru2 N4 C17 63.7(2) . . . . ?
Ru1 Ru2 N4 C17 153.8(2) . . . . ?
N1 Ru1 N5 C27 -78.9(9) . . . . ?
N3 Ru1 N5 C27 -115.3(2) . . . . ?
N8 Ru1 N5 C27 61.0(2) . . . . ?
Ru2 Ru1 N5 C27 -26.4(2) . . . . ?
Cl1 Ru1 N5 C27 151.4(2) . . . . ?
N1 Ru1 N5 C23 101.5(8) . . . . ?
N3 Ru1 N5 C23 65.1(2) . . . . ?
N8 Ru1 N5 C23 -118.6(2) . . . . ?
Ru2 Ru1 N5 C23 153.9(2) . . . . ?
Cl1 Ru1 N5 C23 -28.3(2) . . . . ?
N7 Ru2 N6 C27 -121.5(2) . . . . ?
N2 Ru2 N6 C27 -112.1(15) . . . . ?
N4 Ru2 N6 C27 59.4(2) . . . . ?
Ru1 Ru2 N6 C27 -30.0(2) . . . . ?
N7 Ru2 N6 C28 44.1(2) . . . . ?
N2 Ru2 N6 C28 53.6(16) . . . . ?
N4 Ru2 N6 C28 -134.9(2) . . . . ?
Ru1 Ru2 N6 C28 135.7(2) . . . . ?
N2 Ru2 N7 C34 84.6(2) . . . . ?
N4 Ru2 N7 C34 -86.5(10) . . . . ?
N6 Ru2 N7 C34 -96.0(2) . . . . ?
Ru1 Ru2 N7 C34 174.1(2) . . . . ?
N2 Ru2 N7 C38 -109.5(2) . . . . ?
N4 Ru2 N7 C38 79.4(10) . . . . ?
N6 Ru2 N7 C38 69.9(2) . . . . ?
Ru1 Ru2 N7 C38 -20.0(2) . . . . ?
N1 Ru1 N8 C38 76.6(2) . . . . ?
N3 Ru1 N8 C38 -16.5(16) . . . . ?
N5 Ru1 N8 C38 -99.1(2) . . . . ?
Ru2 Ru1 N8 C38 -13.1(2) . . . . ?
Cl1 Ru1 N8 C38 170.5(2) . . . . ?
N1 Ru1 N8 C39 -94.5(2) . . . . ?
N3 Ru1 N8 C39 172.4(14) . . . . ?
N5 Ru1 N8 C39 89.8(2) . . . . ?
Ru2 Ru1 N8 C39 175.8(2) . . . . ?
Cl1 Ru1 N8 C39 -0.7(2) . . . . ?
C5 N1 C1 C2 -1.9(5) . . . . ?
Ru1 N1 C1 C2 172.5(3) . . . . ?
N1 C1 C2 C3 0.0(5) . . . . ?
C1 C2 C3 C4 0.7(6) . . . . ?
C2 C3 C4 C5 0.5(6) . . . . ?
C6 N2 C5 N1 178.3(3) . . . . ?
Ru2 N2 C5 N1 8.9(4) . . . . ?
C6 N2 C5 C4 -2.3(5) . . . . ?
Ru2 N2 C5 C4 -171.6(3) . . . . ?
C1 N1 C5 N2 -177.5(3) . . . . ?
Ru1 N1 C5 N2 8.0(4) . . . . ?
C1 N1 C5 C4 3.1(4) . . . . ?
Ru1 N1 C5 C4 -171.5(2) . . . . ?
C3 C4 C5 N2 178.2(3) . . . . ?
C3 C4 C5 N1 -2.4(5) . . . . ?
C5 N2 C6 C11 -76.8(4) . . . . ?
Ru2 N2 C6 C11 92.5(3) . . . . ?
C5 N2 C6 C7 102.4(3) . . . . ?
Ru2 N2 C6 C7 -88.3(3) . . . . ?
C11 C6 C7 F1 -179.4(3) . . . . ?
N2 C6 C7 F1 1.3(4) . . . . ?
C11 C6 C7 C8 0.2(5) . . . . ?
N2 C6 C7 C8 -179.1(3) . . . . ?
F1 C7 C8 C9 179.6(3) . . . . ?
C6 C7 C8 C9 0.0(5) . . . . ?
C7 C8 C9 F2 179.6(3) . . . . ?
C7 C8 C9 C10 -0.4(5) . . . . ?
F2 C9 C10 C11 -179.5(3) . . . . ?
C8 C9 C10 C11 0.6(6) . . . . ?
C7 C6 C11 F3 -178.0(3) . . . . ?
N2 C6 C11 F3 1.3(5) . . . . ?
C7 C6 C11 C10 0.0(5) . . . . ?
N2 C6 C11 C10 179.2(3) . . . . ?
C9 C10 C11 F3 177.6(3) . . . . ?
C9 C10 C11 C6 -0.3(6) . . . . ?
C16 N3 C12 C13 -2.2(5) . . . . ?
Ru1 N3 C12 C13 174.5(3) . . . . ?
N3 C12 C13 C14 2.2(5) . . . . ?
C12 C13 C14 C15 -0.1(5) . . . . ?
C13 C14 C15 C16 -1.7(5) . . . . ?
C12 N3 C16 N4 -178.8(3) . . . . ?
Ru1 N3 C16 N4 4.3(3) . . . . ?
C12 N3 C16 C15 0.3(4) . . . . ?
Ru1 N3 C16 C15 -176.5(2) . . . . ?
C17 N4 C16 N3 -162.7(3) . . . . ?
Ru2 N4 C16 N3 17.4(3) . . . . ?
C17 N4 C16 C15 18.2(4) . . . . ?
Ru2 N4 C16 C15 -161.7(2) . . . . ?
C14 C15 C16 N3 1.6(5) . . . . ?
C14 C15 C16 N4 -179.4(3) . . . . ?
C16 N4 C17 C18 51.4(4) . . . . ?
Ru2 N4 C17 C18 -128.7(3) . . . . ?
C16 N4 C17 C22 -132.7(3) . . . . ?
Ru2 N4 C17 C22 47.1(4) . . . . ?
C22 C17 C18 F4 -176.0(3) . . . . ?
N4 C17 C18 F4 0.1(5) . . . . ?
C22 C17 C18 C19 4.9(5) . . . . ?
N4 C17 C18 C19 -179.0(3) . . . . ?
F4 C18 C19 C20 177.9(3) . . . . ?
C17 C18 C19 C20 -3.0(5) . . . . ?
C18 C19 C20 F5 -179.3(3) . . . . ?
C18 C19 C20 C21 -0.8(5) . . . . ?
C19 C20 C21 C22 2.2(5) . . . . ?
F5 C20 C21 C22 -179.3(3) . . . . ?
C20 C21 C22 F6 -178.8(3) . . . . ?
C20 C21 C22 C17 0.1(5) . . . . ?
C18 C17 C22 F6 175.5(3) . . . . ?
N4 C17 C22 F6 -0.7(4) . . . . ?
C18 C17 C22 C21 -3.4(5) . . . . ?
N4 C17 C22 C21 -179.6(3) . . . . ?
C27 N5 C23 C24 -4.0(5) . . . . ?
Ru1 N5 C23 C24 175.7(3) . . . . ?
N5 C23 C24 C25 -0.6(5) . . . . ?
C23 C24 C25 C26 1.7(5) . . . . ?
C24 C25 C26 C27 1.7(5) . . . . ?
C23 N5 C27 N6 -170.1(3) . . . . ?
Ru1 N5 C27 N6 10.2(3) . . . . ?
C23 N5 C27 C26 7.3(4) . . . . ?
Ru1 N5 C27 C26 -172.4(2) . . . . ?
C28 N6 C27 N5 -150.0(3) . . . . ?
Ru2 N6 C27 N5 16.3(3) . . . . ?
C28 N6 C27 C26 32.7(4) . . . . ?
Ru2 N6 C27 C26 -161.0(2) . . . . ?
C25 C26 C27 N5 -6.3(5) . . . . ?
C25 C26 C27 N6 170.9(3) . . . . ?
C27 N6 C28 C29 -138.8(3) . . . . ?
Ru2 N6 C28 C29 55.7(4) . . . . ?
C27 N6 C28 C33 47.6(4) . . . . ?
Ru2 N6 C28 C33 -117.9(3) . . . . ?
C33 C28 C29 F7 178.5(3) . . . . ?
N6 C28 C29 F7 4.3(5) . . . . ?
C33 C28 C29 C30 0.0(5) . . . . ?
N6 C28 C29 C30 -174.2(3) . . . . ?
F7 C29 C30 C31 -179.3(3) . . . . ?
C28 C29 C30 C31 -0.8(5) . . . . ?
C29 C30 C31 F8 -179.5(3) . . . . ?
C29 C30 C31 C32 1.1(5) . . . . ?
F8 C31 C32 C33 180.0(3) . . . . ?
C30 C31 C32 C33 -0.7(5) . . . . ?
C31 C32 C33 F9 178.3(3) . . . . ?
C31 C32 C33 C28 -0.3(5) . . . . ?
C29 C28 C33 F9 -178.0(3) . . . . ?
N6 C28 C33 F9 -3.9(5) . . . . ?
C29 C28 C33 C32 0.6(5) . . . . ?
N6 C28 C33 C32 174.6(3) . . . . ?
C38 N7 C34 C35 -1.5(5) . . . . ?
Ru2 N7 C34 C35 164.3(3) . . . . ?
N7 C34 C35 C36 -0.9(5) . . . . ?
C34 C35 C36 C37 1.5(5) . . . . ?
C35 C36 C37 C38 0.1(5) . . . . ?
C39 N8 C38 N7 173.3(3) . . . . ?
Ru1 N8 C38 N7 1.5(4) . . . . ?
C39 N8 C38 C37 -9.9(4) . . . . ?
Ru1 N8 C38 C37 178.3(2) . . . . ?
C34 N7 C38 N8 -179.9(3) . . . . ?
Ru2 N7 C38 N8 14.2(3) . . . . ?
C34 N7 C38 C37 3.1(4) . . . . ?
Ru2 N7 C38 C37 -162.8(2) . . . . ?
C36 C37 C38 N8 -179.2(3) . . . . ?
C36 C37 C38 N7 -2.5(5) . . . . ?
C38 N8 C39 C44 -69.7(4) . . . . ?
Ru1 N8 C39 C44 102.0(3) . . . . ?
C38 N8 C39 C40 109.9(3) . . . . ?
Ru1 N8 C39 C40 -78.3(3) . . . . ?
C44 C39 C40 F10 -178.6(3) . . . . ?
N8 C39 C40 F10 1.7(4) . . . . ?
C44 C39 C40 C41 1.7(5) . . . . ?
N8 C39 C40 C41 -178.0(3) . . . . ?
F10 C40 C41 C42 179.6(3) . . . . ?
C39 C40 C41 C42 -0.7(5) . . . . ?
C40 C41 C42 F11 -179.7(3) . . . . ?
C40 C41 C42 C43 -0.7(5) . . . . ?
F11 C42 C43 C44 179.9(3) . . . . ?
C41 C42 C43 C44 0.9(5) . . . . ?
C42 C43 C44 F12 178.9(3) . . . . ?
C42 C43 C44 C39 0.2(5) . . . . ?
C40 C39 C44 F12 179.9(3) . . . . ?
N8 C39 C44 F12 -0.4(5) . . . . ?
C40 C39 C44 C43 -1.4(5) . . . . ?
N8 C39 C44 C43 178.3(3) . . . . ?
