#------------------------------------------------------------------------------
#$Date: 2022-05-29 01:46:44 +0300 (Sun, 29 May 2022) $
#$Revision: 275681 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/03/7710364.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_7710364
loop_
_publ_author_name
'Inchausti, Almudena'
'Terán, Aarón'
'Manchado-Parra, Alberto'
'de Marcos-Galán, Alessandra'
'Perles, Josefina'
'Cortijo, Miguel'
'González-Prieto, Rodrigo'
'HERRERO (DOMINGUEZ), SANTIAGO'
'Jimenez-Aparicio, Reyes'
_publ_section_title
;
 New insights in the progressive ligand replacement from [Ru2Cl(O2CCH3)4]:
 synthetic strategies and variation of redox potentials and paramagnetic
 shifts
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00909A
_journal_year                    2022
_chemical_formula_moiety         'C52 H36 Cl F8 N8 Ru2, C H Cl3'
_chemical_formula_sum            'C53 H37 Cl4 F8 N8 Ru2'
_chemical_formula_weight         1281.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           'shelXle (C.B. Huebschle, rev 1328)'
_audit_update_record
;
2022-05-02 deposited with the CCDC.	2022-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 129.5250(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.5579(11)
_cell_length_b                   22.4236(10)
_cell_length_c                   21.5762(14)
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    250.(2)
_cell_measurement_theta_max      22.6357
_cell_measurement_theta_min      2.3419
_cell_volume                     10284.3(9)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1328)'
_computing_publication_material  'Mercury (C. F. Macrae, 2020)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      250.(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0951
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            155149
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.32
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5112
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.022
_refine_diff_density_max         1.448
_refine_diff_density_min         -1.332
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         9369
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0309P)²+86.1052P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.1134
_reflns_number_gt                5638
_reflns_number_total             9369
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00909a2.cif
_cod_data_source_block           4_03140
_cod_database_code               7710364
loop_
_space_group_symop_operation_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_type_symbol
_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_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1 0.5958(2) 0.68496(18) 0.8090(3) 0.0329(10) Uani d . . . 1.000000 . .
N N2 0.5963(2) 0.58410(18) 0.8303(3) 0.0334(10) Uani d . . . 1.000000 . .
N N3 0.4799(2) 0.68272(18) 0.6383(2) 0.0312(10) Uani d . . . 1.000000 . .
N N4 0.5008(2) 0.58177(18) 0.6568(2) 0.0316(10) Uani d . . . 1.000000 . .
F F1 0.7536(2) 0.86059(18) 0.8478(3) 0.0929(15) Uani d . . . 1.000000 . .
F F2 0.7425(2) 0.3981(2) 1.0341(3) 0.1043(18) Uani d . . . 1.000000 . .
F F3 0.3730(2) 0.85206(18) 0.3982(2) 0.0813(13) Uani d . . . 1.000000 . .
F F4 0.5626(2) 0.37562(17) 0.5810(2) 0.0800(13) Uani d . . . 1.000000 . .
Cl Cl1 0.500000 0.79657(8) 0.750000 0.0395(5) Uani d T P S 1.000000 . .
Cl Cl2 1.000000 0.20804(9) 1.250000 0.0436(5) Uani d T P S 1.000000 . .
C C1 0.6256(2) 0.6349(2) 0.8427(3) 0.0332(12) Uani d . . . 1.000000 . .
H H1 0.669767 0.635030 0.877212 0.040000 Uiso calc U . R 1.000000 . .
C C2 0.6342(2) 0.7324(2) 0.8171(3) 0.0341(13) Uani d . . . 1.000000 . .
C C3 0.6627(3) 0.7720(3) 0.8801(4) 0.0539(17) Uani d . . . 1.000000 . .
H H3 0.654735 0.769870 0.916458 0.065000 Uiso calc U . R 1.000000 . .
C C4 0.7031(3) 0.8151(3) 0.8897(5) 0.068(2) Uani d . . . 1.000000 . .
H H4 0.723329 0.841760 0.933191 0.082000 Uiso calc U . R 1.000000 . .
C C5 0.7131(3) 0.8184(3) 0.8367(5) 0.0581(19) Uani d . . . 1.000000 . .
C C6 0.6849(3) 0.7811(3) 0.7731(4) 0.0593(18) Uani d . . . 1.000000 . .
H H6 0.692171 0.784774 0.736124 0.071000 Uiso calc U . R 1.000000 . .
C C7 0.6451(3) 0.7374(3) 0.7636(4) 0.0464(15) Uani d . . . 1.000000 . .
H H7 0.625364 0.710821 0.719966 0.056000 Uiso calc U . R 1.000000 . .
C C8 0.6337(2) 0.5359(2) 0.8825(3) 0.0366(13) Uani d . . . 1.000000 . .
C C9 0.6717(3) 0.5434(3) 0.9649(4) 0.0517(16) Uani d . . . 1.000000 . .
H H9 0.672315 0.580330 0.986017 0.062000 Uiso calc U . R 1.000000 . .
C C10 0.7087(3) 0.4973(4) 1.0163(4) 0.070(2) Uani d . . . 1.000000 . .
H H10 0.735252 0.502440 1.072303 0.084000 Uiso calc U . R 1.000000 . .
C C11 0.7056(3) 0.4443(3) 0.9837(5) 0.066(2) Uani d . . . 1.000000 . .
C C12 0.6680(3) 0.4346(3) 0.9036(5) 0.065(2) Uani d . . . 1.000000 . .
H H12 0.666276 0.396817 0.883341 0.078000 Uiso calc U . R 1.000000 . .
C C13 0.6321(3) 0.4814(3) 0.8519(4) 0.0500(16) Uani d . . . 1.000000 . .
H H13 0.606756 0.475955 0.796076 0.060000 Uiso calc U . R 1.000000 . .
C C14 0.4870(2) 0.6313(2) 0.6154(3) 0.0333(12) Uani d . . . 1.000000 . .
H H14 0.482078 0.629752 0.568156 0.040000 Uiso calc U . R 1.000000 . .
C C15 0.4520(2) 0.7283(2) 0.5783(3) 0.0315(12) Uani d . . . 1.000000 . .
C C16 0.3947(3) 0.7173(3) 0.5031(3) 0.0442(15) Uani d . . . 1.000000 . .
H H16 0.373778 0.681044 0.493425 0.053000 Uiso calc U . R 1.000000 . .
C C17 0.3680(3) 0.7591(3) 0.4420(4) 0.0564(18) Uani d . . . 1.000000 . .
H H17 0.329354 0.751522 0.390959 0.068000 Uiso calc U . R 1.000000 . .
C C18 0.3989(3) 0.8111(3) 0.4576(4) 0.0513(17) Uani d . . . 1.000000 . .
C C19 0.4548(3) 0.8236(2) 0.5303(4) 0.0455(15) Uani d . . . 1.000000 . .
H H19 0.474950 0.860218 0.539258 0.055000 Uiso calc U . R 1.000000 . .
C C20 0.4818(3) 0.7819(2) 0.5909(3) 0.0382(13) Uani d . . . 1.000000 . .
H H20 0.520900 0.790016 0.641234 0.046000 Uiso calc U . R 1.000000 . .
C C21 0.5162(2) 0.5293(2) 0.6354(3) 0.0320(12) Uani d . . . 1.000000 . .
C C22 0.5521(3) 0.5313(3) 0.6117(4) 0.0479(16) Uani d . . . 1.000000 . .
H H22 0.566265 0.568150 0.607883 0.057000 Uiso calc U . R 1.000000 . .
C C23 0.5674(3) 0.4790(3) 0.5932(4) 0.0594(19) Uani d . . . 1.000000 . .
H H23 0.591431 0.480167 0.576213 0.071000 Uiso calc U . R 1.000000 . .
C C24 0.5474(3) 0.4267(3) 0.6001(3) 0.0524(18) Uani d . . . 1.000000 . .
C C25 0.5135(3) 0.4219(3) 0.6248(4) 0.0533(17) Uani d . . . 1.000000 . .
H H25 0.501378 0.384482 0.630487 0.064000 Uiso calc U . R 1.000000 . .
C C26 0.4968(3) 0.4743(2) 0.6416(4) 0.0450(15) Uani d . . . 1.000000 . .
H H26 0.471948 0.472254 0.657439 0.054000 Uiso calc U . R 1.000000 . .
C C27 1.0803(2) 0.3713(2) 1.4111(3) 0.0330(12) Uani d . . . 1.000000 . .
H H27 1.106878 0.372285 1.467529 0.040000 Uiso calc U . R 1.000000 . .
C C28 0.9316(2) 0.2723(2) 1.0732(3) 0.0299(12) Uani d . . . 1.000000 . .
C C29 0.9554(3) 0.2752(3) 1.0339(4) 0.0519(16) Uani d . . . 1.000000 . .
H H29 0.981151 0.307481 1.043420 0.062000 Uiso calc U . R 1.000000 . .
C C30 0.9418(4) 0.2310(3) 0.9802(4) 0.065(2) Uani d . . . 1.000000 . .
H H30 0.958053 0.232717 0.952939 0.078000 Uiso calc U . R 1.000000 . .
C C31 0.9048(3) 0.1856(3) 0.9680(4) 0.0552(18) Uani d . . . 1.000000 . .
C C32 0.8812(3) 0.1800(3) 1.0065(4) 0.0505(16) Uani d . . . 1.000000 . .
H H32 0.855969 0.147199 0.996718 0.061000 Uiso calc U . R 1.000000 . .
C C33 0.8950(3) 0.2237(2) 1.0607(3) 0.0401(14) Uani d . . . 1.000000 . .
H H33 0.879730 0.220548 1.089002 0.048000 Uiso calc U . R 1.000000 . .
C C34 1.1021(2) 0.4743(2) 1.4154(3) 0.0316(12) Uani d . . . 1.000000 . .
C C35 1.1621(2) 0.4730(2) 1.4889(3) 0.0404(14) Uani d . . . 1.000000 . .
H H35 1.181404 0.436232 1.513271 0.049000 Uiso calc U . R 1.000000 . .
C C36 1.1939(3) 0.5256(3) 1.5266(4) 0.0489(16) Uani d . . . 1.000000 . .
H H36 1.234332 0.524806 1.577031 0.059000 Uiso calc U . R 1.000000 . .
C C37 1.1659(3) 0.5783(2) 1.4900(4) 0.0431(15) Uani d . . . 1.000000 . .
C C38 1.1071(3) 0.5819(2) 1.4175(4) 0.0433(15) Uani d . . . 1.000000 . .
H H38 1.088924 0.618996 1.393124 0.052000 Uiso calc U . R 1.000000 . .
C C39 1.0752(3) 0.5294(2) 1.3811(3) 0.0372(13) Uani d . . . 1.000000 . .
H H39 1.034067 0.530910 1.331645 0.045000 Uiso calc U . R 1.000000 . .
C C40 0.9064(2) 0.3698(2) 1.2570(3) 0.0358(13) Uani d . . . 1.000000 . .
H H40 0.874069 0.370100 1.260419 0.043000 Uiso calc U . R 1.000000 . .
C C41 0.8751(2) 0.2730(2) 1.2153(3) 0.0329(12) Uani d . . . 1.000000 . .
C C42 0.8178(3) 0.2762(3) 1.1396(4) 0.0498(16) Uani d . . . 1.000000 . .
H H42 0.809906 0.307363 1.105078 0.060000 Uiso calc U . R 1.000000 . .
C C43 0.7718(3) 0.2343(3) 1.1135(4) 0.063(2) Uani d . . . 1.000000 . .
H H43 0.732623 0.236632 1.061583 0.076000 Uiso calc U . R 1.000000 . .
C C44 0.7838(3) 0.1903(3) 1.1635(5) 0.0590(19) Uani d . . . 1.000000 . .
C C45 0.8398(4) 0.1851(3) 1.2379(5) 0.072(2) Uani d . . . 1.000000 . .
H H45 0.846960 0.153612 1.271554 0.087000 Uiso calc U . R 1.000000 . .
C C46 0.8868(3) 0.2266(3) 1.2644(4) 0.0547(17) Uani d . . . 1.000000 . .
H H46 0.926397 0.222794 1.315629 0.066000 Uiso calc U . R 1.000000 . .
C C47 0.9255(3) 0.4686(2) 1.3024(3) 0.0372(13) Uani d . . . 1.000000 . .
C C48 0.9342(3) 0.4598(3) 1.3724(4) 0.0469(15) Uani d . . . 1.000000 . .
H H48 0.946399 0.422103 1.397082 0.056000 Uiso calc U . R 1.000000 . .
C C49 0.9251(3) 0.5060(3) 1.4062(4) 0.0623(19) Uani d . . . 1.000000 . .
H H49 0.929721 0.499670 1.452765 0.075000 Uiso calc U . R 1.000000 . .
C C50 0.9095(3) 0.5604(3) 1.3717(5) 0.062(2) Uani d . . . 1.000000 . .
C C51 0.9018(3) 0.5710(3) 1.3041(5) 0.0621(19) Uani d . . . 1.000000 . .
H H51 0.891491 0.609446 1.281678 0.075000 Uiso calc U . R 1.000000 . .
C C52 0.9093(3) 0.5249(3) 1.2684(4) 0.0499(16) Uani d . . . 1.000000 . .
H H52 0.903333 0.531770 1.220976 0.060000 Uiso calc U . R 1.000000 . .
F F5 0.8916(2) 0.1424(2) 0.9148(3) 0.0952(15) Uani d . . . 1.000000 . .
F F6 1.19885(17) 0.62954(14) 1.5269(2) 0.0638(10) Uani d . . . 1.000000 . .
F F7 0.7387(2) 0.1490(2) 1.1384(3) 0.0975(16) Uani d . . . 1.000000 . .
F F8 0.9017(2) 0.6062(2) 1.4058(3) 0.1003(17) Uani d . . . 1.000000 . .
N N5 0.9432(2) 0.31995(18) 1.1255(3) 0.0322(10) Uani d . . . 1.000000 . .
N N6 1.0683(2) 0.42204(18) 1.3718(2) 0.0316(10) Uani d . . . 1.000000 . .
N N7 0.9206(2) 0.31918(18) 1.2421(3) 0.0321(10) Uani d . . . 1.000000 . .
N N8 0.9351(2) 0.42089(18) 1.2675(3) 0.0336(10) Uani d . . . 1.000000 . .
Ru Ru1 0.500000 0.68825(2) 0.750000 0.02544(15) Uani d T P S 1.000000 . .
Ru Ru2 0.500000 0.58331(3) 0.750000 0.02742(15) Uani d T P S 1.000000 . .
Ru Ru3 1.000000 0.31573(2) 1.250000 0.02609(15) Uani d T P S 1.000000 . .
Ru Ru4 1.000000 0.42068(2) 1.250000 0.02736(15) Uani d T P S 1.000000 . .
C C53 0.7580(4) 0.4444(4) 1.2714(5) 0.097(3) Uani d . . . 1.000000 . .
H H53 0.801379 0.435349 1.320480 0.117000 Uiso calc U . R 1.000000 A 1
Cl Cl3A 0.7086(3) 0.4054(3) 1.2780(4) 0.1033(8) Uani d . P . 0.638(3) B 1
Cl Cl4A 0.7556(2) 0.4330(2) 1.1955(2) 0.1033(8) Uani d . P . 0.638(3) B 1
Cl Cl5A 0.74376(19) 0.5250(2) 1.2761(3) 0.1033(8) Uani d . P . 0.638(3) B 1
Cl Cl3B 0.6919(5) 0.4209(5) 1.2658(7) 0.1033(8) Uani d . P . 0.362(3) B 2
Cl Cl4B 0.7498(4) 0.3923(4) 1.1958(4) 0.1033(8) Uani d . P . 0.362(3) B 2
Cl Cl5B 0.7462(3) 0.5137(4) 1.2339(4) 0.1033(8) Uani d . P . 0.362(3) B 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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 N1 C2 . . 114.6(4) ?
C1 N1 Ru1 . . 118.4(4) ?
C2 N1 Ru1 . . 127.0(3) ?
C1 N2 C8 . . 117.0(4) ?
C1 N2 Ru2 . . 118.3(3) ?
C8 N2 Ru2 . . 124.1(3) ?
C14 N3 C15 . . 114.1(4) ?
C14 N3 Ru1 . . 119.1(3) ?
C15 N3 Ru1 . . 126.4(3) ?
C14 N4 C21 . . 119.5(4) ?
C14 N4 Ru2 . . 118.5(3) ?
C21 N4 Ru2 . . 122.0(3) ?
N1 C1 N2 . . 122.8(5) ?
C7 C2 C3 . . 119.3(5) ?
C7 C2 N1 . . 120.0(5) ?
C3 C2 N1 . . 120.7(5) ?
C2 C3 C4 . . 119.7(6) ?
C5 C4 C3 . . 119.6(7) ?
C4 C5 C6 . . 122.4(6) ?
C4 C5 F1 . . 118.6(7) ?
C6 C5 F1 . . 119.0(7) ?
C5 C6 C7 . . 118.4(7) ?
C2 C7 C6 . . 120.6(6) ?
C13 C8 C9 . . 119.5(5) ?
C13 C8 N2 . . 120.6(5) ?
C9 C8 N2 . . 119.9(5) ?
C10 C9 C8 . . 120.6(7) ?
C11 C10 C9 . . 118.0(7) ?
C12 C11 C10 . . 123.3(6) ?
C12 C11 F2 . . 118.1(8) ?
C10 C11 F2 . . 118.7(8) ?
C11 C12 C13 . . 118.7(7) ?
C8 C13 C12 . . 119.9(6) ?
N3 C14 N4 . . 122.0(5) ?
C20 C15 C16 . . 118.4(5) ?
C20 C15 N3 . . 122.3(5) ?
C16 C15 N3 . . 119.2(5) ?
C17 C16 C15 . . 120.8(6) ?
C18 C17 C16 . . 118.5(6) ?
F3 C18 C17 . . 118.7(6) ?
F3 C18 C19 . . 118.8(6) ?
C17 C18 C19 . . 122.5(6) ?
C18 C19 C20 . . 119.2(6) ?
C19 C20 C15 . . 120.6(6) ?
C22 C21 C26 . . 118.6(5) ?
C22 C21 N4 . . 121.9(5) ?
C26 C21 N4 . . 119.5(5) ?
C21 C22 C23 . . 120.1(6) ?
C24 C23 C22 . . 119.1(6) ?
C23 C24 C25 . . 123.3(6) ?
C23 C24 F4 . . 118.2(7) ?
C25 C24 F4 . . 118.5(6) ?
C24 C25 C26 . . 117.8(6) ?
C21 C26 C25 . . 120.9(6) ?
N5 C27 N6 2_757 . 122.7(5) ?
C29 C28 C33 . . 119.5(5) ?
C29 C28 N5 . . 119.8(5) ?
C33 C28 N5 . . 120.7(5) ?
C28 C29 C30 . . 120.3(6) ?
C31 C30 C29 . . 118.4(6) ?
C30 C31 C32 . . 123.5(6) ?
C30 C31 F5 . . 117.9(6) ?
C32 C31 F5 . . 118.6(6) ?
C31 C32 C33 . . 118.4(6) ?
C32 C33 C28 . . 119.8(5) ?
C35 C34 C39 . . 118.3(5) ?
C35 C34 N6 . . 123.0(5) ?
C39 C34 N6 . . 118.6(5) ?
C34 C35 C36 . . 120.3(5) ?
C37 C36 C35 . . 119.2(5) ?
C36 C37 C38 . . 122.7(5) ?
C36 C37 F6 . . 118.3(5) ?
C38 C37 F6 . . 119.0(5) ?
C37 C38 C39 . . 117.8(5) ?
C38 C39 C34 . . 121.7(5) ?
N7 C40 N8 . . 123.5(5) ?
C46 C41 C42 . . 119.1(5) ?
C46 C41 N7 . . 121.4(5) ?
C42 C41 N7 . . 119.4(5) ?
C41 C42 C43 . . 120.9(6) ?
C44 C43 C42 . . 118.8(6) ?
C43 C44 C45 . . 122.1(6) ?
C43 C44 F7 . . 119.2(7) ?
C45 C44 F7 . . 118.7(7) ?
C44 C45 C46 . . 119.6(7) ?
C41 C46 C45 . . 119.4(6) ?
C52 C47 C48 . . 118.7(5) ?
C52 C47 N8 . . 120.7(5) ?
C48 C47 N8 . . 120.6(5) ?
C49 C48 C47 . . 120.5(6) ?
C50 C49 C48 . . 119.3(7) ?
C49 C50 C51 . . 121.9(6) ?
C49 C50 F8 . . 119.4(7) ?
C51 C50 F8 . . 118.6(7) ?
C50 C51 C52 . . 119.5(6) ?
C51 C52 C47 . . 120.0(6) ?
C27 N5 C28 2_757 . 113.8(4) ?
C27 N5 Ru3 2_757 . 119.7(3) ?
C28 N5 Ru3 . . 126.2(3) ?
C27 N6 C34 . . 119.5(4) ?
C27 N6 Ru4 . . 117.4(3) ?
C34 N6 Ru4 . . 123.0(3) ?
C40 N7 C41 . . 113.8(4) ?
C40 N7 Ru3 . . 118.4(3) ?
C41 N7 Ru3 . . 127.6(3) ?
C40 N8 C47 . . 116.5(4) ?
C40 N8 Ru4 . . 117.5(3) ?
C47 N8 Ru4 . . 125.1(3) ?
N1 Ru1 N1 2_656 . 175.9(2) ?
N1 Ru1 N3 2_656 2_656 90.32(17) ?
N1 Ru1 N3 . 2_656 89.44(17) ?
N1 Ru1 N3 2_656 . 89.44(17) ?
N1 Ru1 N3 . . 90.32(17) ?
N3 Ru1 N3 2_656 . 173.2(2) ?
N1 Ru1 Ru2 2_656 . 87.97(11) ?
N1 Ru1 Ru2 . . 87.97(11) ?
N3 Ru1 Ru2 2_656 . 86.62(11) ?
N3 Ru1 Ru2 . . 86.62(11) ?
N1 Ru1 Cl1 2_656 . 92.03(11) ?
N1 Ru1 Cl1 . . 92.03(11) ?
N3 Ru1 Cl1 2_656 . 93.38(11) ?
N3 Ru1 Cl1 . . 93.38(11) ?
Ru2 Ru1 Cl1 . . 180.000000 ?
N4 Ru2 N4 . 2_656 178.0(2) ?
N4 Ru2 N2 . 2_656 89.23(17) ?
N4 Ru2 N2 2_656 2_656 90.78(17) ?
N4 Ru2 N2 . . 90.78(17) ?
N4 Ru2 N2 2_656 . 89.24(17) ?
N2 Ru2 N2 2_656 . 179.0(2) ?
N4 Ru2 Ru1 . . 90.98(11) ?
N4 Ru2 Ru1 2_656 . 90.98(11) ?
N2 Ru2 Ru1 2_656 . 89.50(12) ?
N2 Ru2 Ru1 . . 89.50(12) ?
N5 Ru3 N5 2_757 . 174.8(2) ?
N5 Ru3 N7 2_757 2_757 90.28(17) ?
N5 Ru3 N7 . 2_757 89.53(17) ?
N5 Ru3 N7 2_757 . 89.53(17) ?
N5 Ru3 N7 . . 90.28(17) ?
N7 Ru3 N7 2_757 . 175.7(2) ?
N5 Ru3 Ru4 2_757 . 87.39(11) ?
N5 Ru3 Ru4 . . 87.39(11) ?
N7 Ru3 Ru4 2_757 . 87.87(11) ?
N7 Ru3 Ru4 . . 87.87(11) ?
N5 Ru3 Cl2 2_757 . 92.61(11) ?
N5 Ru3 Cl2 . . 92.61(11) ?
N7 Ru3 Cl2 2_757 . 92.13(11) ?
N7 Ru3 Cl2 . . 92.13(11) ?
Ru4 Ru3 Cl2 . . 180.000000 ?
N6 Ru4 N6 2_757 . 178.3(2) ?
N6 Ru4 N8 2_757 . 92.29(18) ?
N6 Ru4 N8 . . 87.70(17) ?
N6 Ru4 N8 2_757 2_757 87.71(17) ?
N6 Ru4 N8 . 2_757 92.29(18) ?
N8 Ru4 N8 . 2_757 179.7(2) ?
N6 Ru4 Ru3 2_757 . 90.86(11) ?
N6 Ru4 Ru3 . . 90.86(11) ?
N8 Ru4 Ru3 . . 90.13(11) ?
N8 Ru4 Ru3 2_757 . 90.13(11) ?
Cl4A C53 Cl3A . . 119.1(7) ?
Cl5B C53 Cl3B . . 110.8(6) ?
Cl4A C53 Cl5A . . 109.4(5) ?
Cl3A C53 Cl5A . . 106.7(5) ?
Cl5B C53 Cl4B . . 105.8(6) ?
Cl3B C53 Cl4B . . 101.4(7) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C1 . 1.304(6) ?
N1 C2 . 1.433(7) ?
N1 Ru1 . 2.077(4) ?
N2 C1 . 1.322(6) ?
N2 C8 . 1.423(6) ?
N2 Ru2 . 2.047(4) ?
N3 C14 . 1.317(6) ?
N3 C15 . 1.430(6) ?
N3 Ru1 . 2.105(4) ?
N4 C14 . 1.320(6) ?
N4 C21 . 1.424(6) ?
N4 Ru2 . 2.025(4) ?
F1 C5 . 1.362(7) ?
F2 C11 . 1.372(7) ?
F3 C18 . 1.353(6) ?
F4 C24 . 1.369(6) ?
Cl1 Ru1 . 2.429(2) ?
Cl2 Ru3 . 2.415(2) ?
C2 C7 . 1.369(8) ?
C2 C3 . 1.376(8) ?
C3 C4 . 1.386(9) ?
C4 C5 . 1.339(10) ?
C5 C6 . 1.353(10) ?
C6 C7 . 1.387(8) ?
C8 C13 . 1.376(8) ?
C8 C9 . 1.384(8) ?
C9 C10 . 1.377(9) ?
C10 C11 . 1.356(10) ?
C11 C12 . 1.352(10) ?
C12 C13 . 1.385(9) ?
C15 C20 . 1.383(7) ?
C15 C16 . 1.388(7) ?
C16 C17 . 1.387(8) ?
C17 C18 . 1.354(9) ?
C18 C19 . 1.355(9) ?
C19 C20 . 1.377(8) ?
C21 C22 . 1.374(8) ?
C21 C26 . 1.385(7) ?
C22 C23 . 1.387(8) ?
C23 C24 . 1.344(9) ?
C24 C25 . 1.344(9) ?
C25 C26 . 1.390(8) ?
C27 N5 2_757 1.311(6) ?
C27 N6 . 1.328(6) ?
C28 C29 . 1.365(8) ?
C28 C33 . 1.388(7) ?
C28 N5 . 1.433(6) ?
C29 C30 . 1.384(8) ?
C30 C31 . 1.343(9) ?
C31 C32 . 1.349(9) ?
C31 F5 . 1.361(7) ?
C32 C33 . 1.380(8) ?
C34 C35 . 1.382(7) ?
C34 C39 . 1.388(7) ?
C34 N6 . 1.418(6) ?
C35 C36 . 1.383(8) ?
C36 C37 . 1.358(8) ?
C37 C38 . 1.360(8) ?
C37 F6 . 1.363(6) ?
C38 C39 . 1.379(7) ?
C40 N7 . 1.307(6) ?
C40 N8 . 1.327(6) ?
C41 C46 . 1.371(8) ?
C41 C42 . 1.371(8) ?
C41 N7 . 1.434(6) ?
C42 C43 . 1.379(8) ?
C43 C44 . 1.338(9) ?
C44 C45 . 1.348(10) ?
C44 F7 . 1.357(7) ?
C45 C46 . 1.388(9) ?
C47 C52 . 1.384(8) ?
C47 C48 . 1.386(8) ?
C47 N8 . 1.426(6) ?
C48 C49 . 1.378(8) ?
C49 C50 . 1.348(10) ?
C50 C51 . 1.356(10) ?
C50 F8 . 1.356(7) ?
C51 C52 . 1.381(8) ?
N5 Ru3 . 2.079(4) ?
N6 Ru4 . 2.039(4) ?
N7 Ru3 . 2.083(4) ?
N8 Ru4 . 2.048(4) ?
Ru1 Ru2 . 2.3530(8) ?
Ru3 Ru4 . 2.3535(8) ?
C53 Cl4A . 1.619(10) ?
C53 Cl5B . 1.687(12) ?
C53 Cl3A . 1.697(11) ?
C53 Cl3B . 1.823(14) ?
C53 Cl5A . 1.866(10) ?
C53 Cl4B . 1.901(12) ?
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
_geom_hbond_publ_flag
C4 H4 F6 8_465 0.94 2.59 3.280(9) 130.8 ?
C10 H10 Cl4A^a . 0.94 2.81 3.512(8) 132.1 ?
C14 H14 F4 5_666 0.94 2.62 3.532(7) 165.1 ?
C22 H22 F5 4_656 0.94 2.25 3.174(7) 165.6 ?
C32 H32 F2 7_657 0.94 2.56 3.415(8) 151.7 ?
C36 H36 Cl3A^a 5_768 0.94 2.91 3.601(9) 131.8 ?
C36 H36 Cl3B^b 5_768 0.94 2.89 3.670(13) 141.4 ?
C40 H40 Cl4A^a . 0.94 2.96 3.744(7) 141.2 ?
C40 H40 Cl4B^b . 0.94 2.80 3.655(10) 151.9 ?
C42 H42 F2 . 0.94 2.51 3.309(7) 142.5 ?
C45 H45 F4 7_657 0.94 2.58 3.314(9) 134.9 ?
C48 H48 F3 3_546 0.94 2.57 3.193(7) 123.7 ?
C53 H53^a F3 3_546 0.99 2.45 3.283(9) 142.0 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C2 N1 C1 N2 . . . . -168.6(5) ?
Ru1 N1 C1 N2 . . . . 11.0(7) ?
C8 N2 C1 N1 . . . . -167.5(5) ?
Ru2 N2 C1 N1 . . . . 3.5(7) ?
C1 N1 C2 C7 . . . . 85.1(6) ?
Ru1 N1 C2 C7 . . . . -94.5(6) ?
C1 N1 C2 C3 . . . . -92.3(6) ?
Ru1 N1 C2 C3 . . . . 88.2(6) ?
C7 C2 C3 C4 . . . . -1.8(9) ?
N1 C2 C3 C4 . . . . 175.6(6) ?
C2 C3 C4 C5 . . . . 1.2(11) ?
C3 C4 C5 C6 . . . . 0.2(11) ?
C3 C4 C5 F1 . . . . -179.3(6) ?
C4 C5 C6 C7 . . . . -1.1(11) ?
F1 C5 C6 C7 . . . . 178.4(6) ?
C3 C2 C7 C6 . . . . 0.9(9) ?
N1 C2 C7 C6 . . . . -176.5(5) ?
C5 C6 C7 C2 . . . . 0.5(10) ?
C1 N2 C8 C13 . . . . -126.9(6) ?
Ru2 N2 C8 C13 . . . . 62.6(7) ?
C1 N2 C8 C9 . . . . 53.8(7) ?
Ru2 N2 C8 C9 . . . . -116.7(5) ?
C13 C8 C9 C10 . . . . 1.2(9) ?
N2 C8 C9 C10 . . . . -179.5(6) ?
C8 C9 C10 C11 . . . . -1.4(11) ?
C9 C10 C11 C12 . . . . -0.2(12) ?
C9 C10 C11 F2 . . . . 179.5(6) ?
C10 C11 C12 C13 . . . . 1.9(11) ?
F2 C11 C12 C13 . . . . -177.7(6) ?
C9 C8 C13 C12 . . . . 0.5(9) ?
N2 C8 C13 C12 . . . . -178.8(5) ?
C11 C12 C13 C8 . . . . -2.1(10) ?
C15 N3 C14 N4 . . . . -167.1(5) ?
Ru1 N3 C14 N4 . . . . 6.3(7) ?
C21 N4 C14 N3 . . . . -171.6(5) ?
Ru2 N4 C14 N3 . . . . 7.9(7) ?
C14 N3 C15 C20 . . . . -121.8(5) ?
Ru1 N3 C15 C20 . . . . 65.4(6) ?
C14 N3 C15 C16 . . . . 54.4(7) ?
Ru1 N3 C15 C16 . . . . -118.4(5) ?
C20 C15 C16 C17 . . . . 0.0(9) ?
N3 C15 C16 C17 . . . . -176.3(5) ?
C15 C16 C17 C18 . . . . -0.5(10) ?
C16 C17 C18 F3 . . . . -179.9(6) ?
C16 C17 C18 C19 . . . . 0.3(10) ?
F3 C18 C19 C20 . . . . -179.5(5) ?
C17 C18 C19 C20 . . . . 0.4(10) ?
C18 C19 C20 C15 . . . . -0.9(9) ?
C16 C15 C20 C19 . . . . 0.6(8) ?
N3 C15 C20 C19 . . . . 176.9(5) ?
C14 N4 C21 C22 . . . . 39.0(7) ?
Ru2 N4 C21 C22 . . . . -140.5(5) ?
C14 N4 C21 C26 . . . . -143.6(5) ?
Ru2 N4 C21 C26 . . . . 37.0(6) ?
C26 C21 C22 C23 . . . . 0.9(9) ?
N4 C21 C22 C23 . . . . 178.4(5) ?
C21 C22 C23 C24 . . . . -0.9(10) ?
C22 C23 C24 C25 . . . . -0.6(10) ?
C22 C23 C24 F4 . . . . 179.5(6) ?
C23 C24 C25 C26 . . . . 2.0(10) ?
F4 C24 C25 C26 . . . . -178.1(5) ?
C22 C21 C26 C25 . . . . 0.5(9) ?
N4 C21 C26 C25 . . . . -177.0(5) ?
C24 C25 C26 C21 . . . . -1.9(9) ?
C33 C28 C29 C30 . . . . 1.8(9) ?
N5 C28 C29 C30 . . . . -176.7(6) ?
C28 C29 C30 C31 . . . . 0.0(11) ?
C29 C30 C31 C32 . . . . -1.5(12) ?
C29 C30 C31 F5 . . . . 179.8(6) ?
C30 C31 C32 C33 . . . . 0.9(11) ?
F5 C31 C32 C33 . . . . 179.6(6) ?
C31 C32 C33 C28 . . . . 1.0(9) ?
C29 C28 C33 C32 . . . . -2.4(8) ?
N5 C28 C33 C32 . . . . 176.1(5) ?
C39 C34 C35 C36 . . . . 0.2(8) ?
N6 C34 C35 C36 . . . . 176.9(5) ?
C34 C35 C36 C37 . . . . -1.2(9) ?
C35 C36 C37 C38 . . . . 0.8(10) ?
C35 C36 C37 F6 . . . . -177.8(5) ?
C36 C37 C38 C39 . . . . 0.6(9) ?
F6 C37 C38 C39 . . . . 179.2(5) ?
C37 C38 C39 C34 . . . . -1.7(9) ?
C35 C34 C39 C38 . . . . 1.3(8) ?
N6 C34 C39 C38 . . . . -175.5(5) ?
C46 C41 C42 C43 . . . . 1.7(10) ?
N7 C41 C42 C43 . . . . -176.5(6) ?
C41 C42 C43 C44 . . . . 0.1(11) ?
C42 C43 C44 C45 . . . . -1.2(12) ?
C42 C43 C44 F7 . . . . 179.8(6) ?
C43 C44 C45 C46 . . . . 0.3(13) ?
F7 C44 C45 C46 . . . . 179.4(7) ?
C42 C41 C46 C45 . . . . -2.6(10) ?
N7 C41 C46 C45 . . . . 175.7(6) ?
C44 C45 C46 C41 . . . . 1.6(12) ?
C52 C47 C48 C49 . . . . 1.8(9) ?
N8 C47 C48 C49 . . . . 179.8(5) ?
C47 C48 C49 C50 . . . . -2.0(10) ?
C48 C49 C50 C51 . . . . 0.7(11) ?
C48 C49 C50 F8 . . . . -178.7(6) ?
C49 C50 C51 C52 . . . . 0.9(11) ?
F8 C50 C51 C52 . . . . -179.7(6) ?
C50 C51 C52 C47 . . . . -1.1(10) ?
C48 C47 C52 C51 . . . . -0.2(9) ?
N8 C47 C52 C51 . . . . -178.3(5) ?
C29 C28 N5 C27 . . . 2_757 62.4(7) ?
C33 C28 N5 C27 . . . 2_757 -116.1(6) ?
C29 C28 N5 Ru3 . . . . -110.7(5) ?
C33 C28 N5 Ru3 . . . . 70.7(6) ?
N5 C27 N6 C34 2_757 . . . -171.2(5) ?
N5 C27 N6 Ru4 2_757 . . . 9.5(7) ?
C35 C34 N6 C27 . . . . 27.2(8) ?
C39 C34 N6 C27 . . . . -156.2(5) ?
C35 C34 N6 Ru4 . . . . -153.6(4) ?
C39 C34 N6 Ru4 . . . . 23.0(7) ?
N8 C40 N7 C41 . . . . -166.8(5) ?
N8 C40 N7 Ru3 . . . . 8.4(7) ?
C46 C41 N7 C40 . . . . -106.4(6) ?
C42 C41 N7 C40 . . . . 71.8(7) ?
C46 C41 N7 Ru3 . . . . 79.0(7) ?
C42 C41 N7 Ru3 . . . . -102.8(6) ?
N7 C40 N8 C47 . . . . -165.0(5) ?
N7 C40 N8 Ru4 . . . . 5.2(7) ?
C52 C47 N8 C40 . . . . -131.7(6) ?
C48 C47 N8 C40 . . . . 50.2(7) ?
C52 C47 N8 Ru4 . . . . 58.9(7) ?
C48 C47 N8 Ru4 . . . . -119.1(5) ?
