#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:51:44 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229975 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/67/7046786.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_7046786
loop_
_publ_author_name
'Kosaka, Wataru'
'Liu, Zhaoyuan'
'Miyasaka, Hitoshi'
_publ_section_title
;
 Layered ferrimagnets constructed from charge-transferred paddlewheel
 [Ru₂] units and TCNQ derivatives: the importance of interlayer
 translational distance in determining magnetic ground state.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11760
_journal_page_last               11768
_journal_paper_doi               10.1039/c8dt01566j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C76 H44 Cl8 F16 N4 O18 Ru4'
_chemical_formula_sum            'C76 H44 Cl8 F16 N4 O18 Ru4'
_chemical_formula_weight         2293.08
_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'
_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_update_record
;
2018-04-17 deposited with the CCDC.
2018-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 122.9352(18)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   25.966(4)
_cell_length_b                   18.386(3)
_cell_length_c                   21.682(4)
_cell_measurement_reflns_used    13481
_cell_measurement_temperature    93
_cell_measurement_theta_max      31.57
_cell_measurement_theta_min      1.12
_cell_volume                     8688(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.2.5'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41635
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.574
_diffrn_reflns_theta_min         1.449
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.030
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4512.00
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.067
_refine_diff_density_max         2.19
_refine_diff_density_min         -1.67
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     649
_refine_ls_number_reflns         12988
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0656
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1008P)²+40.3461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1793
_refine_ls_wR_factor_ref         0.1955
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10200
_reflns_number_total             12988
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c8dt01566j2.cif
_cod_data_source_block           Ru-35F2-TCNQOEt-DCM
_cod_depositor_comments
'Adding full bibliography for 7046784--7046786.cif.'
_cod_original_cell_volume        8688(2)
_cod_database_code               7046786
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_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ru1 Ru 0.48103(2) 0.04758(2) 0.51561(2) 0.02388(10) Uani 1 1 d . . .
Ru2 Ru 0.46858(2) 0.45437(2) 0.49646(2) 0.02353(10) Uani 1 1 d . . .
Cl1 Cl 0.1617(2) 0.2052(2) 0.30606(19) 0.0745(10) Uani 0.5 1 d . . P
Cl2 Cl 0.0559(4) 0.2581(3) 0.1686(5) 0.0422(17) Uani 0.3 1 d . . P
Cl3 Cl 0.0514(5) 0.2378(8) 0.1556(6) 0.061(4) Uani 0.2 1 d . . P
Cl4 Cl 0.0476(3) 0.4431(3) 0.2631(4) 0.1022(17) Uani 0.5 1 d . . P
Cl5 Cl 0.0786(2) 0.3986(3) 0.3144(3) 0.0885(13) Uani 0.5 1 d . . P
Cl6 Cl 0.37727(17) 0.20775(18) 0.35911(19) 0.0568(7) Uani 0.5 1 d . . P
Cl7 Cl 0.27901(17) 0.2826(3) 0.23243(18) 0.0746(10) Uani 0.5 1 d . . P
Cl8 Cl 0.2697(8) 0.2044(8) 0.3037(11) 0.134(6) Uani 0.2 1 d . . P
Cl9 Cl 0.3874(2) 0.2765(2) 0.3467(3) 0.0811(11) Uani 0.5 1 d . . P
Cl10 Cl 0.2793(3) 0.2045(4) 0.2392(3) 0.0726(16) Uani 0.3 1 d . . P
F1 F 0.3933(2) -0.1300(4) 0.7256(3) 0.132(3) Uani 1 1 d . . .
F2 F 0.4601(2) -0.3305(3) 0.6519(3) 0.120(2) Uani 1 1 d . . .
F3 F 0.18394(15) 0.0585(2) 0.2086(2) 0.0660(11) Uani 1 1 d . . .
F4 F 0.2617(3) -0.1277(4) 0.1420(3) 0.0657(18) Uani 0.62 1 d . . P
F5 F 0.21910(15) 0.6658(2) 0.4327(2) 0.0695(11) Uani 1 1 d . . .
F6 F 0.34666(18) 0.84801(19) 0.4354(3) 0.0702(11) Uani 1 1 d . . .
F7 F 0.33518(19) 0.3750(3) 0.1169(2) 0.0870(15) Uani 1 1 d . . .
F8 F 0.4206(2) 0.6035(2) 0.1390(2) 0.0781(13) Uani 1 1 d . . .
F4A F 0.2471(4) -0.1682(7) 0.1610(6) 0.064(3) Uani 0.38 1 d . . P
O1 O 0.46149(13) -0.02187(18) 0.57199(18) 0.0325(7) Uani 1 1 d . . .
O2 O 0.49807(14) -0.11569(17) 0.54104(19) 0.0341(7) Uani 1 1 d . . .
O3 O 0.39805(13) 0.02924(17) 0.42185(17) 0.0302(6) Uani 1 1 d . . .
O4 O 0.43557(13) -0.06406(17) 0.39203(17) 0.0305(6) Uani 1 1 d . . .
O5 O 0.40301(12) 0.53152(16) 0.47621(16) 0.0274(6) Uani 1 1 d . . .
O6 O 0.46510(13) 0.62103(17) 0.48279(18) 0.0314(7) Uani 1 1 d . . .
O7 O 0.43111(14) 0.44522(17) 0.38442(17) 0.0305(6) Uani 1 1 d . . .
O8 O 0.49226(14) 0.53643(18) 0.39272(17) 0.0323(7) Uani 1 1 d . . .
O9 O 0.30290(13) 0.11926(16) 0.5033(2) 0.0350(7) Uani 1 1 d . . .
N1 N 0.43593(17) 0.1386(2) 0.5362(3) 0.0412(10) Uani 1 1 d . . .
N2 N 0.40883(16) 0.3624(2) 0.4951(2) 0.0317(8) Uani 1 1 d . . .
C1 C 0.47412(18) -0.0888(3) 0.5740(3) 0.0342(9) Uani 1 1 d . . .
C2 C 0.4587(2) -0.1389(3) 0.6156(3) 0.0489(14) Uani 1 1 d . . .
C3 C 0.4333(3) -0.1103(5) 0.6520(3) 0.069(2) Uani 1 1 d . . .
H3 H 0.4271 -0.0595 0.6527 0.083 Uiso 1 1 calc R U .
C4 C 0.4171(3) -0.1591(7) 0.6874(4) 0.096(3) Uani 1 1 d . . .
C5 C 0.4237(4) -0.2320(7) 0.6868(6) 0.118(5) Uani 1 1 d . . .
H5 H 0.4107 -0.2637 0.7104 0.142 Uiso 1 1 calc R U .
C6 C 0.4503(3) -0.2589(5) 0.6502(5) 0.091(3) Uani 1 1 d . . .
C7 C 0.4683(3) -0.2128(4) 0.6148(4) 0.067(2) Uani 1 1 d . . .
H7 H 0.4869 -0.2315 0.5905 0.080 Uiso 1 1 calc R U .
C8 C 0.39247(17) -0.0209(2) 0.3789(2) 0.0276(8) Uani 1 1 d . . .
C9 C 0.3319(2) -0.0296(3) 0.3090(3) 0.0343(9) Uani 1 1 d . . .
C10 C 0.2849(2) 0.0197(3) 0.2921(3) 0.0423(11) Uani 1 1 d . . .
H10 H 0.2909 0.0575 0.3252 0.051 Uiso 1 1 calc R U .
C11 C 0.2298(2) 0.0114(3) 0.2261(3) 0.0485(13) Uani 1 1 d . . .
C12 C 0.2185(3) -0.0418(4) 0.1764(3) 0.0635(19) Uani 1 1 d . . .
H12 H 0.1799 -0.0466 0.1314 0.076 Uiso 1 1 calc R U .
C13 C 0.2665(3) -0.0881(5) 0.1957(4) 0.080(3) Uani 1 1 d . . .
C14 C 0.3229(3) -0.0841(4) 0.2607(3) 0.0606(18) Uani 1 1 d . . .
H14 H 0.3545 -0.1179 0.2718 0.073 Uiso 1 1 calc R U .
C15 C 0.41494(17) 0.5970(2) 0.4726(2) 0.0270(8) Uani 1 1 d . . .
C16 C 0.36737(19) 0.6536(3) 0.4569(2) 0.0327(9) Uani 1 1 d . . .
C17 C 0.3131(2) 0.6324(3) 0.4498(3) 0.0367(10) Uani 1 1 d . . .
H17 H 0.3045 0.5826 0.4522 0.044 Uiso 1 1 calc R U .
C18 C 0.2720(2) 0.6861(3) 0.4391(3) 0.0466(13) Uani 1 1 d . . .
C19 C 0.2817(3) 0.7588(3) 0.4349(4) 0.0554(15) Uani 1 1 d . . .
H19 H 0.2527 0.7945 0.4284 0.066 Uiso 1 1 calc R U .
C20 C 0.3360(3) 0.7774(3) 0.4406(4) 0.0508(13) Uani 1 1 d . . .
C21 C 0.3788(2) 0.7266(3) 0.4510(3) 0.0415(11) Uani 1 1 d . . .
H21 H 0.4154 0.7408 0.4541 0.050 Uiso 1 1 calc R U .
C22 C 0.45076(18) 0.4896(3) 0.3572(2) 0.0305(8) Uani 1 1 d . . .
C23 C 0.42357(19) 0.4888(3) 0.2756(2) 0.0377(10) Uani 1 1 d . . .
C24 C 0.3889(2) 0.4316(4) 0.2338(3) 0.0479(13) Uani 1 1 d . . .
H24 H 0.3792 0.3926 0.2546 0.058 Uiso 1 1 calc R U .
C25 C 0.3682(3) 0.4322(4) 0.1593(3) 0.0592(17) Uani 1 1 d . . .
C26 C 0.3805(3) 0.4885(4) 0.1268(3) 0.0605(18) Uani 1 1 d . . .
H26 H 0.3679 0.4869 0.0766 0.073 Uiso 1 1 calc R U .
C27 C 0.4117(3) 0.5460(4) 0.1706(3) 0.0539(16) Uani 1 1 d . . .
C28 C 0.4349(2) 0.5474(3) 0.2439(3) 0.0416(11) Uani 1 1 d . . .
H28 H 0.4583 0.5878 0.2731 0.050 Uiso 1 1 calc R U .
C29 C 0.40122(17) 0.1837(2) 0.5246(3) 0.0298(8) Uani 1 1 d . . .
C30 C 0.36482(18) 0.2454(2) 0.5121(2) 0.0266(8) Uani 1 1 d . . .
C31 C 0.38955(17) 0.3100(2) 0.5043(2) 0.0267(8) Uani 1 1 d . . .
C32 C 0.30743(17) 0.2472(2) 0.5069(2) 0.0268(8) Uani 1 1 d . . .
C33 C 0.27548(18) 0.1821(2) 0.5024(3) 0.0284(8) Uani 1 1 d . . .
C34 C 0.28041(17) 0.3141(2) 0.5038(2) 0.0284(8) Uani 1 1 d . . .
H34 H 0.3008 0.3578 0.5061 0.034 Uiso 1 1 calc R U .
C35 C 0.2710(2) 0.0523(2) 0.4942(3) 0.0405(12) Uani 1 1 d . . .
H35A H 0.2295 0.0541 0.4488 0.049 Uiso 1 1 calc R U .
H35B H 0.2667 0.0446 0.5364 0.049 Uiso 1 1 calc R U .
C36 C 0.3069(2) -0.0081(3) 0.4898(4) 0.0469(13) Uani 1 1 d . . .
H36A H 0.2857 -0.0543 0.4835 0.056 Uiso 1 1 calc R U .
H36B H 0.3107 -0.0002 0.4477 0.056 Uiso 1 1 calc R U .
H36C H 0.3478 -0.0097 0.5351 0.056 Uiso 1 1 calc R U .
C37 C 0.1209(5) 0.2040(5) 0.2107(6) 0.041(2) Uani 0.5 1 d . . P
C38 C -0.0029(14) 0.4038(19) 0.2767(12) 0.158(13) Uani 0.5 1 d . . P
C39 C 0.3280(6) 0.2835(8) 0.3306(6) 0.060(3) Uani 0.5 1 d . . P
C40 C 0.3390(8) 0.1983(10) 0.3238(10) 0.089(6) Uani 0.5 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 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(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
O1 Ru1 O4 88.93(13) . 5_656
O1 Ru1 O2 178.73(12) . 5_656
O4 Ru1 O2 90.70(13) 5_656 5_656
O1 Ru1 O3 91.27(13) . .
O4 Ru1 O3 178.61(12) 5_656 .
O2 Ru1 O3 89.07(13) 5_656 .
O1 Ru1 N1 91.20(15) . .
O4 Ru1 N1 94.92(14) 5_656 .
O2 Ru1 N1 90.04(15) 5_656 .
O3 Ru1 N1 86.45(14) . .
O1 Ru1 Ru1 89.18(9) . 5_656
O4 Ru1 Ru1 90.35(9) 5_656 5_656
O2 Ru1 Ru1 89.60(9) 5_656 5_656
O3 Ru1 Ru1 88.28(9) . 5_656
N1 Ru1 Ru1 174.72(11) . 5_656
O8 Ru2 O6 88.65(13) 5_666 5_666
O8 Ru2 O5 91.07(12) 5_666 .
O6 Ru2 O5 179.04(11) 5_666 .
O8 Ru2 O7 178.50(11) 5_666 .
O6 Ru2 O7 90.31(13) 5_666 .
O5 Ru2 O7 89.95(12) . .
O8 Ru2 N2 88.68(13) 5_666 .
O6 Ru2 N2 89.18(13) 5_666 .
O5 Ru2 N2 91.72(12) . .
O7 Ru2 N2 92.38(13) . .
O8 Ru2 Ru2 88.83(9) 5_666 5_666
O6 Ru2 Ru2 89.89(8) 5_666 5_666
O5 Ru2 Ru2 89.19(8) . 5_666
O7 Ru2 Ru2 90.08(8) . 5_666
N2 Ru2 Ru2 177.37(10) . 5_666
C38 Cl4 Cl5 98.3(16) 2 .
C38 Cl4 C38 48.3(18) 2 .
Cl5 Cl4 C38 75.3(11) . .
C38 Cl4 Cl4 47.7(12) 2 2
Cl5 Cl4 Cl4 108.4(4) . 2
C38 Cl4 Cl4 33.4(12) . 2
Cl4 Cl5 C38 62.4(8) . .
Cl4 Cl5 C38 40.4(12) . 2
C38 Cl5 C38 39.3(12) . 2
C40 Cl6 Cl9 105.2(12) . .
C40 Cl6 C39 65.8(14) . .
Cl9 Cl6 C39 51.0(5) . .
C40 Cl6 Cl8 24.7(16) . .
Cl9 Cl6 Cl8 103.2(5) . .
C39 Cl6 Cl8 53.9(6) . .
C40 Cl6 Cl10 17.6(13) . .
Cl9 Cl6 Cl10 90.8(3) . .
C39 Cl6 Cl10 60.7(5) . .
Cl8 Cl6 Cl10 37.4(5) . .
Cl10 Cl7 C39 85.9(6) . .
Cl10 Cl7 Cl8 44.0(4) . .
C39 Cl7 Cl8 57.0(7) . .
Cl10 Cl8 C40 62.5(9) . .
Cl10 Cl8 C39 77.8(9) . .
C40 Cl8 C39 52.9(10) . .
Cl10 Cl8 Cl7 40.3(5) . .
C40 Cl8 Cl7 72.8(9) . .
C39 Cl8 Cl7 50.4(6) . .
Cl10 Cl8 Cl6 74.5(7) . .
C40 Cl8 Cl6 13.2(8) . .
C39 Cl8 Cl6 46.9(6) . .
Cl7 Cl8 Cl6 77.9(6) . .
Cl6 Cl9 C39 80.1(7) . .
Cl6 Cl9 C40 28.3(5) . .
C39 Cl9 C40 59.4(9) . .
Cl7 Cl10 Cl8 95.7(7) . .
Cl7 Cl10 C40 97.6(8) . .
Cl8 Cl10 C40 60.6(10) . .
Cl7 Cl10 C39 53.7(4) . .
Cl8 Cl10 C39 59.2(8) . .
C40 Cl10 C39 46.6(8) . .
Cl7 Cl10 Cl6 91.7(3) . .
Cl8 Cl10 Cl6 68.1(7) . .
C40 Cl10 Cl6 9.3(7) . .
C39 Cl10 Cl6 43.9(3) . .
F4A F4 C13 85.6(9) . .
F4 F4A C13 55.1(7) . .
C1 O1 Ru1 119.4(3) . .
C1 O2 Ru1 118.3(3) . 5_656
C8 O3 Ru1 119.6(2) . .
C8 O4 Ru1 117.8(3) . 5_656
C15 O5 Ru2 117.9(2) . .
C15 O6 Ru2 117.3(3) . 5_666
C22 O7 Ru2 116.2(3) . .
C22 O8 Ru2 119.2(3) . 5_666
C33 O9 C35 118.1(3) . .
C29 N1 Ru1 159.5(4) . .
C31 N2 Ru2 166.6(3) . .
O1 C1 O2 123.6(4) . .
O1 C1 C2 118.2(4) . .
O2 C1 C2 118.2(5) . .
C3 C2 C7 121.8(6) . .
C3 C2 C1 118.7(6) . .
C7 C2 C1 119.4(6) . .
C2 C3 C4 117.0(9) . .
C2 C3 H3 121.5 . .
C4 C3 H3 121.5 . .
C5 C4 F1 119.3(7) . .
C5 C4 C3 123.9(9) . .
F1 C4 C3 116.8(10) . .
C4 C5 C6 117.4(7) . .
C4 C5 H5 121.3 . .
C6 C5 H5 121.3 . .
F2 C6 C7 120.1(10) . .
F2 C6 C5 118.5(7) . .
C7 C6 C5 121.3(9) . .
C6 C7 C2 118.5(9) . .
C6 C7 H7 120.8 . .
C2 C7 H7 120.8 . .
O3 C8 O4 123.9(4) . .
O3 C8 C9 117.8(4) . .
O4 C8 C9 118.4(4) . .
C14 C9 C10 120.7(5) . .
C14 C9 C8 120.3(4) . .
C10 C9 C8 119.0(4) . .
C11 C10 C9 117.8(5) . .
C11 C10 H10 121.1 . .
C9 C10 H10 121.1 . .
F3 C11 C12 117.4(5) . .
F3 C11 C10 118.8(5) . .
C12 C11 C10 123.8(5) . .
C11 C12 C13 115.7(5) . .
C11 C12 H12 122.1 . .
C13 C12 H12 122.1 . .
F4 C13 C12 116.0(6) . .
F4 C13 C14 118.0(6) . .
C12 C13 C14 124.4(6) . .
F4 C13 F4A 39.3(5) . .
C12 C13 F4A 115.1(7) . .
C14 C13 F4A 114.6(7) . .
C9 C14 C13 117.7(5) . .
C9 C14 H14 121.2 . .
C13 C14 H14 121.2 . .
O5 C15 O6 125.7(4) . .
O5 C15 C16 118.5(3) . .
O6 C15 C16 115.8(4) . .
C17 C16 C21 121.0(4) . .
C17 C16 C15 119.3(4) . .
C21 C16 C15 119.7(4) . .
C18 C17 C16 117.6(5) . .
C18 C17 H17 121.2 . .
C16 C17 H17 121.2 . .
F5 C18 C19 118.3(5) . .
F5 C18 C17 117.9(5) . .
C19 C18 C17 123.8(5) . .
C18 C19 C20 116.6(5) . .
C18 C19 H19 121.7 . .
C20 C19 H19 121.7 . .
F6 C20 C21 119.1(5) . .
F6 C20 C19 118.3(5) . .
C21 C20 C19 122.6(5) . .
C20 C21 C16 118.3(5) . .
C20 C21 H21 120.8 . .
C16 C21 H21 120.8 . .
O8 C22 O7 125.6(4) . .
O8 C22 C23 115.0(4) . .
O7 C22 C23 119.4(4) . .
C24 C23 C28 120.7(5) . .
C24 C23 C22 120.5(5) . .
C28 C23 C22 118.8(5) . .
C23 C24 C25 117.6(6) . .
C23 C24 H24 121.2 . .
C25 C24 H24 121.2 . .
F7 C25 C26 118.2(6) . .
F7 C25 C24 118.9(7) . .
C26 C25 C24 122.9(6) . .
C27 C26 C25 116.2(5) . .
C27 C26 H26 121.9 . .
C25 C26 H26 121.9 . .
F8 C27 C26 117.3(5) . .
F8 C27 C28 119.4(6) . .
C26 C27 C28 123.3(6) . .
C27 C28 C23 118.9(6) . .
C27 C28 H28 120.5 . .
C23 C28 H28 120.5 . .
N1 C29 C30 172.5(4) . .
C31 C30 C29 113.7(3) . .
C31 C30 C32 119.7(3) . .
C29 C30 C32 126.6(4) . .
N2 C31 C30 177.3(5) . .
C34 C32 C33 118.3(3) . .
C34 C32 C30 119.8(3) . .
C33 C32 C30 121.8(3) . .
O9 C33 C34 124.0(3) . 7_556
O9 C33 C32 115.7(3) . .
C34 C33 C32 120.3(3) 7_556 .
C33 C34 C32 121.4(3) 7_556 .
C33 C34 H34 119.3 7_556 .
C32 C34 H34 119.3 . .
O9 C35 C36 108.4(4) . .
O9 C35 H35A 110.0 . .
C36 C35 H35A 110.0 . .
O9 C35 H35B 110.0 . .
C36 C35 H35B 110.0 . .
H35A C35 H35B 108.4 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
Cl3 C37 Cl2 14.8(5) . .
Cl3 C37 Cl1 125.1(8) . .
Cl2 C37 Cl1 114.1(7) . .
Cl4 C38 C38 84(2) 2 2
Cl4 C38 Cl4 98.9(17) 2 .
C38 C38 Cl4 48(2) 2 .
Cl4 C38 Cl5 140.4(19) 2 .
C38 C38 Cl5 74(3) 2 .
Cl4 C38 Cl5 42.3(8) . .
Cl4 C38 Cl5 41.3(9) 2 2
C38 C38 Cl5 67(2) 2 2
Cl4 C38 Cl5 108.1(10) . 2
Cl5 C38 Cl5 140.2(14) . 2
Cl9 C39 C40 72.8(8) . .
Cl9 C39 Cl6 48.9(4) . .
C40 C39 Cl6 29.8(6) . .
Cl9 C39 Cl7 105.8(8) . .
C40 C39 Cl7 85.9(9) . .
Cl6 C39 Cl7 108.7(7) . .
Cl9 C39 Cl8 125.5(10) . .
C40 C39 Cl8 52.7(9) . .
Cl6 C39 Cl8 79.1(8) . .
Cl7 C39 Cl8 72.7(8) . .
Cl9 C39 Cl10 100.3(7) . .
C40 C39 Cl10 47.6(7) . .
Cl6 C39 Cl10 75.4(5) . .
Cl7 C39 Cl10 40.5(4) . .
Cl8 C39 Cl10 43.0(6) . .
Cl6 C40 Cl8 142(2) . .
Cl6 C40 C39 84.4(15) . .
Cl8 C40 C39 74.3(12) . .
Cl6 C40 Cl10 153.1(19) . .
Cl8 C40 Cl10 56.9(9) . .
C39 C40 Cl10 85.8(10) . .
Cl6 C40 Cl9 46.5(9) . .
Cl8 C40 Cl9 122.1(14) . .
C39 C40 Cl9 47.8(7) . .
Cl10 C40 Cl9 110.4(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 O1 2.014(3) .
Ru1 O4 2.019(3) 5_656
Ru1 O2 2.024(3) 5_656
Ru1 O3 2.031(3) .
Ru1 N1 2.223(4) .
Ru1 Ru1 2.2835(6) 5_656
Ru2 O8 2.044(3) 5_666
Ru2 O6 2.061(3) 5_666
Ru2 O5 2.071(3) .
Ru2 O7 2.075(3) .
Ru2 N2 2.284(4) .
Ru2 Ru2 2.2867(6) 5_666
Cl1 C37 1.737(11) .
Cl2 C37 1.732(13) .
Cl3 C37 1.651(16) .
Cl4 C38 1.23(3) 2
Cl4 Cl5 1.257(8) .
Cl4 C38 1.66(3) .
Cl4 Cl4 2.214(12) 2
Cl5 C38 1.81(3) .
Cl5 C38 1.88(3) 2
Cl6 C40 0.880(15) .
Cl6 Cl9 1.347(6) .
Cl6 C39 1.761(13) .
Cl6 Cl8 2.367(18) .
Cl6 Cl10 2.458(7) .
Cl7 Cl10 1.442(9) .
Cl7 C39 1.789(12) .
Cl7 Cl8 2.218(19) .
Cl8 Cl10 1.548(19) .
Cl8 C40 1.61(2) .
Cl8 C39 1.95(2) .
Cl9 C39 1.390(13) .
Cl9 C40 1.792(18) .
Cl10 C40 1.640(17) .
Cl10 C39 2.216(15) .
F1 C4 1.383(11) .
F2 C6 1.339(11) .
F3 C11 1.349(6) .
F4 F4A 1.020(13) .
F4 C13 1.321(8) .
F5 C18 1.356(5) .
F6 C20 1.344(7) .
F7 C25 1.352(8) .
F8 C27 1.345(7) .
F4A C13 1.606(13) .
O1 C1 1.268(6) .
O2 C1 1.275(6) .
O2 Ru1 2.024(3) 5_656
O3 C8 1.261(5) .
O4 C8 1.272(5) .
O4 Ru1 2.019(3) 5_656
O5 C15 1.257(5) .
O6 C15 1.276(4) .
O6 Ru2 2.061(3) 5_666
O7 C22 1.266(5) .
O8 C22 1.262(5) .
O8 Ru2 2.044(3) 5_666
O9 C33 1.352(5) .
O9 C35 1.436(5) .
N1 C29 1.148(5) .
N2 C31 1.152(5) .
C1 C2 1.488(6) .
C2 C3 1.378(9) .
C2 C7 1.384(10) .
C3 C4 1.387(9) .
C3 H3 0.9500 .
C4 C5 1.352(16) .
C5 C6 1.396(16) .
C5 H5 0.9500 .
C6 C7 1.383(8) .
C7 H7 0.9500 .
C8 C9 1.485(6) .
C9 C14 1.374(8) .
C9 C10 1.400(7) .
C10 C11 1.376(7) .
C10 H10 0.9500 .
C11 C12 1.364(9) .
C12 C13 1.373(9) .
C12 H12 0.9500 .
C13 C14 1.375(8) .
C14 H14 0.9500 .
C15 C16 1.505(6) .
C16 C17 1.388(6) .
C16 C21 1.395(7) .
C17 C18 1.377(7) .
C17 H17 0.9500 .
C18 C19 1.371(8) .
C19 C20 1.391(8) .
C19 H19 0.9500 .
C20 C21 1.373(7) .
C21 H21 0.9500 .
C22 C23 1.507(6) .
C23 C24 1.360(8) .
C23 C28 1.392(7) .
C24 C25 1.398(8) .
C24 H24 0.9500 .
C25 C26 1.385(10) .
C26 C27 1.357(10) .
C26 H26 0.9500 .
C27 C28 1.361(8) .
C28 H28 0.9500 .
C29 C30 1.405(5) .
C30 C31 1.404(5) .
C30 C32 1.432(5) .
C32 C34 1.400(5) .
C32 C33 1.428(5) .
C33 C34 1.385(5) 7_556
C34 C33 1.385(5) 7_556
C34 H34 0.9500 .
C35 C36 1.486(6) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C38 Cl4 1.23(3) 2
C38 C38 1.24(4) 2
C38 Cl5 1.88(3) 2
C39 C40 1.61(2) .
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_4
C38 Cl4 Cl5 C38 -42.9(17) 2 .
Cl4 Cl4 Cl5 C38 5.2(12) 2 .
C38 Cl4 Cl5 C38 42.9(17) . 2
Cl4 Cl4 Cl5 C38 48.1(10) 2 2
C40 Cl6 Cl9 C39 40.0(17) . .
Cl8 Cl6 Cl9 C39 14.6(7) . .
Cl10 Cl6 Cl9 C39 50.2(6) . .
C39 Cl6 Cl9 C40 -40.0(17) . .
Cl8 Cl6 Cl9 C40 -25.4(16) . .
Cl10 Cl6 Cl9 C40 10.2(16) . .
C39 Cl7 Cl10 Cl8 44.6(9) . .
C39 Cl7 Cl10 C40 -16.4(9) . .
Cl8 Cl7 Cl10 C40 -61.0(10) . .
Cl8 Cl7 Cl10 C39 -44.6(9) . .
C39 Cl7 Cl10 Cl6 -23.6(5) . .
Cl8 Cl7 Cl10 Cl6 -68.2(7) . .
C40 Cl8 Cl10 Cl7 -95.6(9) . .
C39 Cl8 Cl10 Cl7 -41.2(6) . .
Cl6 Cl8 Cl10 Cl7 -89.5(4) . .
C39 Cl8 Cl10 C40 54.4(9) . .
Cl7 Cl8 Cl10 C40 95.6(9) . .
Cl6 Cl8 Cl10 C40 6.1(8) . .
C40 Cl8 Cl10 C39 -54.4(9) . .
Cl7 Cl8 Cl10 C39 41.2(6) . .
Cl6 Cl8 Cl10 C39 -48.3(5) . .
C40 Cl8 Cl10 Cl6 -6.1(8) . .
C39 Cl8 Cl10 Cl6 48.3(5) . .
Cl7 Cl8 Cl10 Cl6 89.5(4) . .
Ru1 O1 C1 O2 -1.1(6) . .
Ru1 O1 C1 C2 -179.5(3) . .
Ru1 O2 C1 O1 1.5(6) 5_656 .
Ru1 O2 C1 C2 180.0(3) 5_656 .
O1 C1 C2 C3 -2.0(7) . .
O2 C1 C2 C3 179.5(5) . .
O1 C1 C2 C7 175.8(5) . .
O2 C1 C2 C7 -2.7(7) . .
C7 C2 C3 C4 -0.6(9) . .
C1 C2 C3 C4 177.3(5) . .
C2 C3 C4 C5 -1.4(11) . .
C2 C3 C4 F1 178.2(6) . .
F1 C4 C5 C6 -177.4(7) . .
C3 C4 C5 C6 2.2(13) . .
C4 C5 C6 F2 176.7(7) . .
C4 C5 C6 C7 -1.1(12) . .
F2 C6 C7 C2 -178.5(6) . .
C5 C6 C7 C2 -0.8(11) . .
C3 C2 C7 C6 1.6(9) . .
C1 C2 C7 C6 -176.2(5) . .
Ru1 O3 C8 O4 3.3(6) . .
Ru1 O3 C8 C9 -176.6(3) . .
Ru1 O4 C8 O3 -3.5(5) 5_656 .
Ru1 O4 C8 C9 176.4(3) 5_656 .
O3 C8 C9 C14 -178.9(5) . .
O4 C8 C9 C14 1.2(7) . .
O3 C8 C9 C10 3.0(6) . .
O4 C8 C9 C10 -176.9(4) . .
C14 C9 C10 C11 0.2(8) . .
C8 C9 C10 C11 178.3(5) . .
C9 C10 C11 F3 -179.8(5) . .
C9 C10 C11 C12 0.0(9) . .
F3 C11 C12 C13 179.2(7) . .
C10 C11 C12 C13 -0.6(11) . .
F4A F4 C13 C12 -98.5(11) . .
F4A F4 C13 C14 95.4(11) . .
C11 C12 C13 F4 -164.0(8) . .
C11 C12 C13 C14 1.1(14) . .
C11 C12 C13 F4A 152.3(8) . .
F4 F4A C13 C12 101.1(10) . .
F4 F4A C13 C14 -104.8(10) . .
C10 C9 C14 C13 0.3(10) . .
C8 C9 C14 C13 -177.8(7) . .
F4 C13 C14 C9 163.9(8) . .
C12 C13 C14 C9 -0.9(14) . .
F4A C13 C14 C9 -152.2(8) . .
Ru2 O5 C15 O6 -2.4(6) . .
Ru2 O5 C15 C16 179.1(3) . .
Ru2 O6 C15 O5 2.1(6) 5_666 .
Ru2 O6 C15 C16 -179.4(3) 5_666 .
O5 C15 C16 C17 2.6(6) . .
O6 C15 C16 C17 -176.0(4) . .
O5 C15 C16 C21 -178.6(4) . .
O6 C15 C16 C21 2.9(6) . .
C21 C16 C17 C18 -2.1(7) . .
C15 C16 C17 C18 176.8(4) . .
C16 C17 C18 F5 -179.5(5) . .
C16 C17 C18 C19 0.3(9) . .
F5 C18 C19 C20 -179.1(6) . .
C17 C18 C19 C20 1.2(10) . .
C18 C19 C20 F6 178.9(6) . .
C18 C19 C20 C21 -0.9(10) . .
F6 C20 C21 C16 179.4(5) . .
C19 C20 C21 C16 -0.8(9) . .
C17 C16 C21 C20 2.3(8) . .
C15 C16 C21 C20 -176.5(5) . .
Ru2 O8 C22 O7 -1.6(6) 5_666 .
Ru2 O8 C22 C23 178.2(3) 5_666 .
Ru2 O7 C22 O8 2.7(6) . .
Ru2 O7 C22 C23 -177.1(3) . .
O8 C22 C23 C24 165.3(4) . .
O7 C22 C23 C24 -14.9(6) . .
O8 C22 C23 C28 -14.3(6) . .
O7 C22 C23 C28 165.5(4) . .
C28 C23 C24 C25 3.4(7) . .
C22 C23 C24 C25 -176.2(4) . .
C23 C24 C25 F7 178.0(5) . .
C23 C24 C25 C26 -1.1(8) . .
F7 C25 C26 C27 177.6(5) . .
C24 C25 C26 C27 -3.3(8) . .
C25 C26 C27 F8 -175.6(5) . .
C25 C26 C27 C28 5.5(8) . .
F8 C27 C28 C23 177.8(4) . .
C26 C27 C28 C23 -3.4(8) . .
C24 C23 C28 C27 -1.4(7) . .
C22 C23 C28 C27 178.3(4) . .
C31 C30 C32 C34 -8.5(7) . .
C29 C30 C32 C34 171.7(4) . .
C31 C30 C32 C33 169.6(4) . .
C29 C30 C32 C33 -10.2(7) . .
C35 O9 C33 C34 2.8(7) . 7_556
C35 O9 C33 C32 -176.1(4) . .
C34 C32 C33 O9 178.1(4) . .
C30 C32 C33 O9 -0.1(7) . .
C34 C32 C33 C34 -0.9(7) . 7_556
C30 C32 C33 C34 -179.0(4) . 7_556
C33 C32 C34 C33 0.9(8) . 7_556
C30 C32 C34 C33 179.1(4) . 7_556
C33 O9 C35 C36 174.4(5) . .
C38 Cl4 C38 Cl4 -73(3) 2 2
Cl5 Cl4 C38 Cl4 171(2) . 2
Cl5 Cl4 C38 C38 -115.7(18) . 2
Cl4 Cl4 C38 C38 73(3) 2 2
C38 Cl4 C38 Cl5 115.7(18) 2 .
Cl4 Cl4 C38 Cl5 -171(2) 2 .
C38 Cl4 C38 Cl5 -32(3) 2 2
Cl5 Cl4 C38 Cl5 -147(2) . 2
Cl4 Cl4 C38 Cl5 41.5(9) 2 2
Cl4 Cl5 C38 Cl4 -14(3) . 2
C38 Cl5 C38 Cl4 -58(4) 2 2
Cl4 Cl5 C38 C38 44.1(9) . 2
C38 Cl5 C38 Cl4 -44.1(9) 2 .
Cl4 Cl5 C38 Cl5 53(3) . 2
C38 Cl5 C38 Cl5 9(3) 2 2
Cl6 Cl9 C39 C40 -20.7(8) . .
C40 Cl9 C39 Cl6 20.7(8) . .
Cl6 Cl9 C39 Cl7 -101.2(8) . .
C40 Cl9 C39 Cl7 -80.5(10) . .
Cl6 Cl9 C39 Cl8 -21.5(11) . .
C40 Cl9 C39 Cl8 -0.7(12) . .
Cl6 Cl9 C39 Cl10 -60.0(5) . .
C40 Cl9 C39 Cl10 -39.3(8) . .
C40 Cl6 C39 Cl9 -137.2(16) . .
Cl8 Cl6 C39 Cl9 -162.3(9) . .
Cl10 Cl6 C39 Cl9 -118.3(6) . .
Cl9 Cl6 C39 C40 137.2(16) . .
Cl8 Cl6 C39 C40 -25.2(16) . .
Cl10 Cl6 C39 C40 18.9(15) . .
C40 Cl6 C39 Cl7 -42.2(16) . .
Cl9 Cl6 C39 Cl7 95.0(8) . .
Cl8 Cl6 C39 Cl7 -67.4(9) . .
Cl10 Cl6 C39 Cl7 -23.3(5) . .
C40 Cl6 C39 Cl8 25.2(16) . .
Cl9 Cl6 C39 Cl8 162.3(9) . .
Cl10 Cl6 C39 Cl8 44.0(6) . .
C40 Cl6 C39 Cl10 -18.9(15) . .
Cl9 Cl6 C39 Cl10 118.3(6) . .
Cl8 Cl6 C39 Cl10 -44.0(6) . .
Cl10 Cl7 C39 Cl9 87.4(9) . .
Cl8 Cl7 C39 Cl9 123.0(10) . .
Cl10 Cl7 C39 C40 16.6(9) . .
Cl8 Cl7 C39 C40 52.1(9) . .
Cl10 Cl7 C39 Cl6 36.2(8) . .
Cl8 Cl7 C39 Cl6 71.7(8) . .
Cl10 Cl7 C39 Cl8 -35.5(5) . .
Cl8 Cl7 C39 Cl10 35.5(5) . .
Cl9 Cl6 C40 Cl8 -89(3) . .
C39 Cl6 C40 Cl8 -55(3) . .
Cl10 Cl6 C40 Cl8 -124(6) . .
Cl9 Cl6 C40 C39 -33.2(11) . .
Cl8 Cl6 C40 C39 55(3) . .
Cl10 Cl6 C40 C39 -69(4) . .
Cl9 Cl6 C40 Cl10 36(5) . .
C39 Cl6 C40 Cl10 69(4) . .
Cl8 Cl6 C40 Cl10 124(6) . .
C39 Cl6 C40 Cl9 33.2(11) . .
Cl8 Cl6 C40 Cl9 89(3) . .
Cl10 Cl6 C40 Cl9 -36(5) . .
Cl10 Cl8 C40 Cl6 154(3) . .
C39 Cl8 C40 Cl6 58(3) . .
Cl7 Cl8 C40 Cl6 111(3) . .
Cl10 Cl8 C40 C39 95.3(9) . .
Cl7 Cl8 C40 C39 52.9(6) . .
Cl6 Cl8 C40 C39 -58(3) . .
C39 Cl8 C40 Cl10 -95.3(9) . .
Cl7 Cl8 C40 Cl10 -42.4(5) . .
Cl6 Cl8 C40 Cl10 -154(3) . .
Cl10 Cl8 C40 Cl9 94.7(14) . .
C39 Cl8 C40 Cl9 -0.7(10) . .
Cl7 Cl8 C40 Cl9 52.3(12) . .
Cl6 Cl8 C40 Cl9 -59(3) . .
Cl9 C39 C40 Cl6 32.4(12) . .
Cl7 C39 C40 Cl6 140.4(15) . .
Cl8 C39 C40 Cl6 -148(2) . .
Cl10 C39 C40 Cl6 155(2) . .
Cl9 C39 C40 Cl8 -179.2(12) . .
Cl6 C39 C40 Cl8 148(2) . .
Cl7 C39 C40 Cl8 -71.3(10) . .
Cl10 C39 C40 Cl8 -56.7(9) . .
Cl9 C39 C40 Cl10 -122.5(10) . .
Cl6 C39 C40 Cl10 -155(2) . .
Cl7 C39 C40 Cl10 -14.6(8) . .
Cl8 C39 C40 Cl10 56.7(9) . .
Cl6 C39 C40 Cl9 -32.4(12) . .
Cl7 C39 C40 Cl9 108.0(8) . .
Cl8 C39 C40 Cl9 179.2(12) . .
Cl10 C39 C40 Cl9 122.5(10) . .
Cl7 Cl10 C40 Cl6 -51(5) . .
Cl8 Cl10 C40 Cl6 -143(5) . .
C39 Cl10 C40 Cl6 -69(4) . .
Cl7 Cl10 C40 Cl8 92.3(8) . .
C39 Cl10 C40 Cl8 74.0(11) . .
Cl6 Cl10 C40 Cl8 143(5) . .
Cl7 Cl10 C40 C39 18.3(10) . .
Cl8 Cl10 C40 C39 -74.0(11) . .
Cl6 Cl10 C40 C39 69(4) . .
Cl7 Cl10 C40 Cl9 -23.5(13) . .
Cl8 Cl10 C40 Cl9 -115.8(15) . .
C39 Cl10 C40 Cl9 -41.8(8) . .
Cl6 Cl10 C40 Cl9 27(4) . .
C39 Cl9 C40 Cl6 -132.6(18) . .
Cl6 Cl9 C40 Cl8 134(3) . .
C39 Cl9 C40 Cl8 0.9(13) . .
Cl6 Cl9 C40 C39 132.6(18) . .
Cl6 Cl9 C40 Cl10 -164(3) . .
C39 Cl9 C40 Cl10 63.8(11) . .
