#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:51:44 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229975 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/67/7046784.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_7046784
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         'C74 H36 Cl12 F16 N4 O16 Ru4'
_chemical_formula_sum            'C74 H36 Cl12 F16 N4 O16 Ru4'
_chemical_formula_weight         2370.81
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2018-04-17 deposited with the CCDC.
2018-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.3530(8)
_cell_angle_beta                 108.297(2)
_cell_angle_gamma                103.671(3)
_cell_formula_units_Z            1
_cell_length_a                   10.5591(17)
_cell_length_b                   14.491(2)
_cell_length_c                   15.580(2)
_cell_measurement_reflns_used    6671
_cell_measurement_temperature    116
_cell_measurement_theta_max      31.42
_cell_measurement_theta_min      1.38
_cell_volume                     2190.9(5)
_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    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      116
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15192
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.382
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.140
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1160.00
_exptl_crystal_size_max          0.163
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.032
_refine_diff_density_max         2.20
_refine_diff_density_min         -0.74
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     622
_refine_ls_number_reflns         7597
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0584P)²+4.0334P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1105
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6285
_reflns_number_total             7597
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c8dt01566j2.cif
_cod_data_source_block           Ru-35F2-TCNQ-DCMTCE
_cod_depositor_comments
'Adding full bibliography for 7046784--7046786.cif.'
_cod_original_cell_volume        2190.9(6)
_cod_database_code               7046784
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ru1 Ru 0.48650(3) 0.93240(2) 0.45680(2) 0.01367(11) Uani 1 1 d . . .
Ru2 Ru 0.51463(3) 0.53073(2) 0.07111(2) 0.01236(11) Uani 1 1 d . . .
Cl1 Cl 0.6264(3) 0.83542(11) 0.22418(16) 0.0852(8) Uani 1 1 d . . .
Cl2 Cl 0.9042(2) 0.86474(17) 0.21785(16) 0.0937(7) Uani 1 1 d . . .
Cl3 Cl 1.0300(4) 0.7190(3) 0.7440(3) 0.0582(9) Uani 0.5 1 d . . P
Cl4 Cl 0.8522(4) 0.5640(3) 0.6105(3) 0.0709(11) Uani 0.5 1 d . . P
Cl5 Cl 1.1421(5) 0.6232(3) 0.5690(3) 0.0556(11) Uani 0.5 1 d . . P
Cl6 Cl 1.1021(6) 0.4521(3) 0.6785(3) 0.0733(12) Uani 0.5 1 d . . P
Cl7 Cl 0.9072(6) 0.5894(4) 0.6722(3) 0.0827(14) Uani 0.5 1 d . . P
Cl8 Cl 0.8471(3) 0.3868(2) 0.6178(2) 0.0503(8) Uani 0.5 1 d . . P
Cl9 Cl 1.1718(3) 0.4945(3) 0.7138(2) 0.0443(8) Uani 0.5 1 d . . P
Cl10 Cl 1.1730(5) 0.6339(4) 0.6127(3) 0.0617(13) Uani 0.5 1 d . . P
F1 F 0.7322(4) 0.6462(2) 0.7904(2) 0.0511(9) Uani 1 1 d . . .
F2 F 0.8145(6) 0.9270(3) 0.9724(2) 0.0859(16) Uani 1 1 d . . .
F3 F 1.1042(3) 1.0498(2) 0.3598(2) 0.0366(7) Uani 1 1 d . . .
F4 F 1.1839(3) 1.2994(2) 0.5771(3) 0.0558(10) Uani 1 1 d . . .
F5 F 0.6547(4) 0.1562(3) 0.3254(3) 0.0641(12) Uani 1 1 d . . .
F6 F 0.6444(5) 0.0293(3) 0.0454(3) 0.0743(13) Uani 1 1 d . . .
F7 F 1.2323(3) 0.7218(3) 0.2177(2) 0.0642(12) Uani 1 1 d . . .
F8 F 1.1533(3) 0.6152(2) -0.0833(2) 0.0325(7) Uani 1 1 d . . .
O1 O 0.5718(3) 0.8743(2) 0.5715(2) 0.0182(7) Uani 1 1 d . . .
O2 O 0.6001(3) 1.0071(2) 0.6566(2) 0.0195(7) Uani 1 1 d . . .
O3 O 0.6750(3) 0.9860(2) 0.4455(2) 0.0154(6) Uani 1 1 d . . .
O4 O 0.7020(3) 1.1184(2) 0.5309(2) 0.0184(7) Uani 1 1 d . . .
O5 O 0.5525(3) 0.4052(2) 0.12068(19) 0.0178(7) Uani 1 1 d . . .
O6 O 0.5222(3) 0.3431(2) -0.0187(2) 0.0171(6) Uani 1 1 d . . .
O7 O 0.7217(3) 0.5865(2) 0.0914(2) 0.0176(6) Uani 1 1 d . . .
O8 O 0.6922(3) 0.5249(2) -0.0481(2) 0.0175(6) Uani 1 1 d . . .
N1 N 0.4685(4) 0.7934(3) 0.3867(3) 0.0214(9) Uani 1 1 d . . .
N2 N 0.5285(4) 0.5835(3) 0.2117(2) 0.0192(8) Uani 1 1 d . . .
C1 C 0.6106(5) 0.9224(3) 0.6472(3) 0.0228(10) Uani 1 1 d . . .
C2 C 0.6703(5) 0.8753(4) 0.7307(3) 0.0266(11) Uani 1 1 d . . .
C3 C 0.6760(5) 0.7814(4) 0.7219(4) 0.0295(12) Uani 1 1 d . . .
H3 H 0.6449 0.7474 0.6637 0.035 Uiso 1 1 calc R U .
C4 C 0.7276(6) 0.7383(4) 0.7992(4) 0.0397(14) Uani 1 1 d . . .
C5 C 0.7758(7) 0.7852(5) 0.8844(4) 0.0486(17) Uani 1 1 d . . .
H5 H 0.8114 0.7546 0.9371 0.058 Uiso 1 1 calc R U .
C6 C 0.7698(8) 0.8792(5) 0.8896(4) 0.0528(18) Uani 1 1 d . . .
C7 C 0.7168(6) 0.9261(4) 0.8143(4) 0.0388(14) Uani 1 1 d . . .
H7 H 0.7127 0.9905 0.8202 0.047 Uiso 1 1 calc R U .
C8 C 0.7455(5) 1.0682(3) 0.4851(3) 0.0176(9) Uani 1 1 d . . .
C9 C 0.8838(4) 1.1057(3) 0.4777(3) 0.0189(10) Uani 1 1 d . . .
C10 C 0.9271(5) 1.0587(3) 0.4183(3) 0.0217(10) Uani 1 1 d . . .
H10 H 0.8682 1.0032 0.3809 0.026 Uiso 1 1 calc R U .
C11 C 1.0589(5) 1.0956(4) 0.4156(3) 0.0256(11) Uani 1 1 d . . .
C12 C 1.1473(5) 1.1760(4) 0.4679(4) 0.0296(12) Uani 1 1 d . . .
H12 H 1.2374 1.2001 0.4647 0.036 Uiso 1 1 calc R U .
C13 C 1.0987(5) 1.2196(4) 0.5251(4) 0.0325(12) Uani 1 1 d . . .
C14 C 0.9696(5) 1.1874(4) 0.5314(4) 0.0283(11) Uani 1 1 d . . .
H14 H 0.9395 1.2200 0.5713 0.034 Uiso 1 1 calc R U .
C15 C 0.5489(4) 0.3392(3) 0.0660(3) 0.0180(9) Uani 1 1 d . . .
C16 C 0.5819(5) 0.2505(3) 0.1060(3) 0.0236(10) Uani 1 1 d . . .
C17 C 0.6031(5) 0.2437(4) 0.1980(4) 0.0321(12) Uani 1 1 d . . .
H17 H 0.5951 0.2935 0.2344 0.039 Uiso 1 1 calc R U .
C18 C 0.6358(6) 0.1636(4) 0.2352(4) 0.0444(16) Uani 1 1 d . . .
C19 C 0.6493(6) 0.0896(4) 0.1868(5) 0.0487(17) Uani 1 1 d . . .
H19 H 0.6712 0.0345 0.2141 0.058 Uiso 1 1 calc R U .
C20 C 0.6294(6) 0.0998(4) 0.0968(5) 0.0453(15) Uani 1 1 d . . .
C21 C 0.5926(5) 0.1776(3) 0.0531(4) 0.0337(12) Uani 1 1 d . . .
H21 H 0.5755 0.1805 -0.0103 0.040 Uiso 1 1 calc R U .
C22 C 0.7663(4) 0.5713(3) 0.0275(3) 0.0166(9) Uani 1 1 d . . .
C23 C 0.9162(5) 0.6092(3) 0.0411(3) 0.0203(10) Uani 1 1 d . . .
C24 C 1.0050(5) 0.6514(4) 0.1253(3) 0.0291(11) Uani 1 1 d . . .
H24 H 0.9718 0.6593 0.1742 0.035 Uiso 1 1 calc R U .
C25 C 1.1433(5) 0.6814(4) 0.1354(4) 0.0364(13) Uani 1 1 d . . .
C26 C 1.1978(5) 0.6700(4) 0.0677(4) 0.0316(12) Uani 1 1 d . . .
H26 H 1.2941 0.6892 0.0775 0.038 Uiso 1 1 calc R U .
C27 C 1.1053(5) 0.6295(3) -0.0147(3) 0.0243(11) Uani 1 1 d . . .
C28 C 0.9653(4) 0.5984(3) -0.0304(3) 0.0202(10) Uani 1 1 d . . .
H28 H 0.9043 0.5704 -0.0884 0.024 Uiso 1 1 calc R U .
C29 C 0.4789(4) 0.7187(3) 0.3731(3) 0.0164(9) Uani 1 1 d . . .
C30 C 0.4941(5) 0.6258(3) 0.3610(3) 0.0169(9) Uani 1 1 d . . .
C31 C 0.5127(4) 0.6017(3) 0.2779(3) 0.0171(9) Uani 1 1 d . . .
C32 C 0.4967(4) 0.5628(3) 0.4303(3) 0.0179(9) Uani 1 1 d . . .
C33 C 0.4742(5) 0.5882(3) 0.5115(3) 0.0211(10) Uani 1 1 d . . .
H33 H 0.4561 0.6484 0.5191 0.025 Uiso 1 1 calc R U .
C34 C 0.5219(5) 0.4717(3) 0.4209(3) 0.0214(10) Uani 1 1 d . . .
H34 H 0.5363 0.4524 0.3670 0.026 Uiso 1 1 calc R U .
C35 C 0.7341(8) 0.8084(6) 0.1663(5) 0.070(2) Uani 1 1 d . . .
H35A H 0.7238 0.7387 0.1626 0.084 Uiso 1 1 calc R U .
H35B H 0.7041 0.8273 0.1036 0.084 Uiso 1 1 calc R U .
C36 C 0.9998(15) 0.5969(13) 0.7117(10) 0.068(5) Uani 0.5 1 d . . P
C37 C 1.1254(14) 0.5739(9) 0.6991(9) 0.048(3) Uani 0.5 1 d . . P
C38 C 0.9177(13) 0.5014(9) 0.5955(9) 0.050(3) Uani 0.5 1 d . . P
C39 C 1.0714(13) 0.5102(9) 0.6038(8) 0.042(3) 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
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)
;
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)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0033 0.0016
;
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 O3 90.32(12) . .
O1 Ru1 O4 89.98(12) . 2_676
O3 Ru1 O4 178.75(11) . 2_676
O1 Ru1 O2 178.69(12) . 2_676
O3 Ru1 O2 90.13(12) . 2_676
O4 Ru1 O2 89.55(12) 2_676 2_676
O1 Ru1 N1 84.93(13) . .
O3 Ru1 N1 91.19(13) . .
O4 Ru1 N1 90.05(13) 2_676 .
O2 Ru1 N1 96.29(13) 2_676 .
O1 Ru1 Ru1 88.80(8) . 2_676
O3 Ru1 Ru1 89.40(8) . 2_676
O4 Ru1 Ru1 89.39(8) 2_676 2_676
O2 Ru1 Ru1 89.98(9) 2_676 2_676
N1 Ru1 Ru1 173.70(10) . 2_676
O8 Ru2 O5 89.61(12) 2_665 .
O8 Ru2 O7 178.84(11) 2_665 .
O5 Ru2 O7 90.76(12) . .
O8 Ru2 O6 90.91(11) 2_665 2_665
O5 Ru2 O6 178.74(11) . 2_665
O7 Ru2 O6 88.70(12) . 2_665
O8 Ru2 N2 87.13(13) 2_665 .
O5 Ru2 N2 89.27(12) . .
O7 Ru2 N2 93.97(12) . .
O6 Ru2 N2 91.90(12) 2_665 .
O8 Ru2 Ru2 88.77(8) 2_665 2_665
O5 Ru2 Ru2 89.15(8) . 2_665
O7 Ru2 Ru2 90.15(8) . 2_665
O6 Ru2 Ru2 89.71(8) 2_665 2_665
N2 Ru2 Ru2 175.61(10) . 2_665
C36 Cl3 Cl7 27.1(5) . .
Cl7 Cl4 C38 101.3(7) . .
Cl7 Cl4 C36 20.9(6) . .
C38 Cl4 C36 82.4(8) . .
Cl10 Cl5 C39 83.4(9) . .
Cl10 Cl5 C37 39.9(8) . .
C39 Cl5 C37 46.1(5) . .
Cl9 Cl6 C39 96.2(7) . .
Cl9 Cl6 C37 49.6(5) . .
C39 Cl6 C37 59.9(7) . .
Cl9 Cl6 C38 117.8(6) . .
C39 Cl6 C38 43.5(6) . .
C37 Cl6 C38 68.3(6) . .
C36 Cl7 Cl4 137.9(11) . .
C36 Cl7 C38 94.1(11) . .
Cl4 Cl7 C38 46.5(5) . .
C36 Cl7 Cl3 57.0(11) . .
Cl4 Cl7 Cl3 139.3(6) . .
C38 Cl7 Cl3 137.9(5) . .
Cl6 Cl9 C37 101.2(7) . .
Cl6 Cl9 C39 54.5(5) . .
C37 Cl9 C39 60.6(7) . .
Cl5 Cl10 C37 126.1(10) . .
Cl5 Cl10 C39 75.9(8) . .
C37 Cl10 C39 53.2(6) . .
C1 O1 Ru1 119.5(3) . .
C1 O2 Ru1 117.9(3) . 2_676
C8 O3 Ru1 119.1(3) . .
C8 O4 Ru1 119.3(3) . 2_676
C15 O5 Ru2 118.8(3) . .
C15 O6 Ru2 117.2(3) . 2_665
C22 O7 Ru2 117.4(3) . .
C22 O8 Ru2 119.2(3) . 2_665
C29 N1 Ru1 162.0(4) . .
C31 N2 Ru2 168.4(4) . .
O1 C1 O2 123.9(4) . .
O1 C1 C2 117.6(4) . .
O2 C1 C2 118.6(4) . .
C7 C2 C3 121.5(5) . .
C7 C2 C1 119.4(5) . .
C3 C2 C1 119.2(5) . .
C4 C3 C2 118.6(5) . .
C4 C3 H3 120.7 . .
C2 C3 H3 120.7 . .
F1 C4 C5 118.9(5) . .
F1 C4 C3 118.4(5) . .
C5 C4 C3 122.7(5) . .
C4 C5 C6 116.6(5) . .
C4 C5 H5 121.7 . .
C6 C5 H5 121.7 . .
F2 C6 C5 118.1(5) . .
F2 C6 C7 118.4(6) . .
C5 C6 C7 123.4(6) . .
C2 C7 C6 117.3(5) . .
C2 C7 H7 121.4 . .
C6 C7 H7 121.4 . .
O4 C8 O3 122.8(4) . .
O4 C8 C9 118.6(4) . .
O3 C8 C9 118.5(4) . .
C14 C9 C10 121.0(4) . .
C14 C9 C8 119.0(4) . .
C10 C9 C8 120.0(4) . .
C11 C10 C9 117.6(4) . .
C11 C10 H10 121.2 . .
C9 C10 H10 121.2 . .
F3 C11 C12 118.3(4) . .
F3 C11 C10 118.5(4) . .
C12 C11 C10 123.2(4) . .
C11 C12 C13 116.6(4) . .
C11 C12 H12 121.7 . .
C13 C12 H12 121.7 . .
F4 C13 C14 118.9(5) . .
F4 C13 C12 117.6(4) . .
C14 C13 C12 123.5(5) . .
C13 C14 C9 118.1(4) . .
C13 C14 H14 121.0 . .
C9 C14 H14 121.0 . .
O5 C15 O6 125.1(4) . .
O5 C15 C16 116.7(4) . .
O6 C15 C16 118.2(4) . .
C21 C16 C17 120.7(5) . .
C21 C16 C15 121.1(4) . .
C17 C16 C15 118.2(4) . .
C18 C17 C16 118.4(5) . .
C18 C17 H17 120.8 . .
C16 C17 H17 120.8 . .
F5 C18 C19 117.8(5) . .
F5 C18 C17 118.5(6) . .
C19 C18 C17 123.8(6) . .
C18 C19 C20 115.9(5) . .
C18 C19 H19 122.1 . .
C20 C19 H19 122.1 . .
F6 C20 C19 118.6(5) . .
F6 C20 C21 117.2(6) . .
C19 C20 C21 124.2(5) . .
C16 C21 C20 117.1(5) . .
C16 C21 H21 121.5 . .
C20 C21 H21 121.5 . .
O7 C22 O8 124.5(4) . .
O7 C22 C23 118.4(4) . .
O8 C22 C23 117.1(4) . .
C24 C23 C28 121.0(4) . .
C24 C23 C22 119.8(4) . .
C28 C23 C22 119.2(4) . .
C25 C24 C23 117.5(5) . .
C25 C24 H24 121.2 . .
C23 C24 H24 121.2 . .
F7 C25 C26 117.6(5) . .
F7 C25 C24 118.5(5) . .
C26 C25 C24 123.9(5) . .
C27 C26 C25 116.2(5) . .
C27 C26 H26 121.9 . .
C25 C26 H26 121.9 . .
F8 C27 C26 118.7(4) . .
F8 C27 C28 117.8(4) . .
C26 C27 C28 123.4(5) . .
C27 C28 C23 118.0(4) . .
C27 C28 H28 121.0 . .
C23 C28 H28 121.0 . .
N1 C29 C30 177.2(5) . .
C29 C30 C32 120.9(4) . .
C29 C30 C31 116.2(4) . .
C32 C30 C31 122.8(4) . .
N2 C31 C30 179.3(5) . .
C30 C32 C33 121.3(4) . .
C30 C32 C34 121.0(4) . .
C33 C32 C34 117.6(4) . .
C34 C33 C32 121.7(4) 2_666 .
C34 C33 H33 119.2 2_666 .
C32 C33 H33 119.2 . .
C33 C34 C32 120.7(4) 2_666 .
C33 C34 H34 119.6 2_666 .
C32 C34 H34 119.6 . .
Cl2 C35 Cl1 112.9(4) . .
Cl2 C35 H35A 109.0 . .
Cl1 C35 H35A 109.0 . .
Cl2 C35 H35B 109.0 . .
Cl1 C35 H35B 109.0 . .
H35A C35 H35B 107.8 . .
Cl7 C36 C37 133.1(15) . .
Cl7 C36 Cl3 95.9(13) . .
C37 C36 Cl3 111.6(11) . .
Cl7 C36 Cl4 21.2(6) . .
C37 C36 Cl4 111.9(10) . .
Cl3 C36 Cl4 108.8(10) . .
Cl9 C37 C36 130.5(12) . .
Cl9 C37 C39 72.4(7) . .
C36 C37 C39 105.9(10) . .
Cl9 C37 Cl6 29.3(3) . .
C36 C37 Cl6 111.8(10) . .
C39 C37 Cl6 50.8(6) . .
Cl9 C37 Cl10 111.6(8) . .
C36 C37 Cl10 112.3(11) . .
C39 C37 Cl10 66.3(7) . .
Cl6 C37 Cl10 109.9(7) . .
Cl9 C37 Cl5 108.7(7) . .
C36 C37 Cl5 108.2(10) . .
C39 C37 Cl5 53.6(6) . .
Cl6 C37 Cl5 100.5(6) . .
Cl10 C37 Cl5 14.0(3) . .
Cl4 C38 C39 132.5(11) . .
Cl4 C38 Cl8 112.8(9) . .
C39 C38 Cl8 108.5(8) . .
Cl4 C38 Cl7 32.2(4) . .
C39 C38 Cl7 110.0(9) . .
Cl8 C38 Cl7 111.5(8) . .
Cl4 C38 Cl6 134.8(8) . .
C39 C38 Cl6 39.4(5) . .
Cl8 C38 Cl6 76.3(5) . .
Cl7 C38 Cl6 102.6(6) . .
Cl6 C39 C38 97.1(9) . .
Cl6 C39 C37 69.3(7) . .
C38 C39 C37 91.8(9) . .
Cl6 C39 Cl9 29.3(3) . .
C38 C39 Cl9 112.5(9) . .
C37 C39 Cl9 47.0(6) . .
Cl6 C39 Cl5 139.9(9) . .
C38 C39 Cl5 109.7(8) . .
C37 C39 Cl5 80.3(7) . .
Cl9 C39 Cl5 110.8(7) . .
Cl6 C39 Cl10 120.4(8) . .
C38 C39 Cl10 113.7(8) . .
C37 C39 Cl10 60.5(6) . .
Cl9 C39 Cl10 91.1(6) . .
Cl5 C39 Cl10 20.8(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 O1 2.021(3) .
Ru1 O3 2.021(3) .
Ru1 O4 2.022(3) 2_676
Ru1 O2 2.027(3) 2_676
Ru1 N1 2.225(4) .
Ru1 Ru1 2.2790(7) 2_676
Ru2 O8 2.054(3) 2_665
Ru2 O5 2.058(3) .
Ru2 O7 2.064(3) .
Ru2 O6 2.077(3) 2_665
Ru2 N2 2.264(4) .
Ru2 Ru2 2.2834(7) 2_665
Cl1 C35 1.764(7) .
Cl2 C35 1.712(8) .
Cl3 C36 1.762(17) .
Cl3 Cl7 2.090(6) .
Cl4 Cl7 0.971(5) .
Cl4 C38 1.323(12) .
Cl4 C36 1.800(14) .
Cl5 Cl10 0.656(4) .
Cl5 C39 1.795(13) .
Cl5 C37 2.198(14) .
Cl6 Cl9 0.866(5) .
Cl6 C39 1.439(12) .
Cl6 C37 1.737(13) .
Cl6 C38 2.250(13) .
Cl7 C36 0.958(14) .
Cl7 C38 1.788(12) .
Cl8 C38 1.738(15) .
Cl9 C37 1.348(13) .
Cl9 C39 1.758(11) .
Cl10 C37 1.747(14) .
Cl10 C39 1.838(14) .
F1 C4 1.355(6) .
F2 C6 1.349(7) .
F3 C11 1.352(5) .
F4 C13 1.357(6) .
F5 C18 1.365(7) .
F6 C20 1.363(7) .
F7 C25 1.358(6) .
F8 C27 1.353(5) .
O1 C1 1.264(6) .
O2 C1 1.270(6) .
O2 Ru1 2.027(3) 2_676
O3 C8 1.279(5) .
O4 C8 1.268(5) .
O4 Ru1 2.022(3) 2_676
O5 C15 1.262(5) .
O6 C15 1.265(5) .
O6 Ru2 2.077(3) 2_665
O7 C22 1.266(5) .
O8 C22 1.270(5) .
O8 Ru2 2.054(3) 2_665
N1 C29 1.138(6) .
N2 C31 1.134(5) .
C1 C2 1.501(6) .
C2 C7 1.376(7) .
C2 C3 1.385(7) .
C3 C4 1.377(7) .
C3 H3 0.9500 .
C4 C5 1.372(8) .
C5 C6 1.381(9) .
C5 H5 0.9500 .
C6 C7 1.388(8) .
C7 H7 0.9500 .
C8 C9 1.474(6) .
C9 C14 1.388(7) .
C9 C10 1.391(6) .
C10 C11 1.382(6) .
C10 H10 0.9500 .
C11 C12 1.374(7) .
C12 C13 1.375(7) .
C12 H12 0.9500 .
C13 C14 1.367(7) .
C14 H14 0.9500 .
C15 C16 1.499(6) .
C16 C21 1.383(7) .
C16 C17 1.388(7) .
C17 C18 1.370(7) .
C17 H17 0.9500 .
C18 C19 1.366(9) .
C19 C20 1.367(9) .
C19 H19 0.9500 .
C20 C21 1.391(8) .
C21 H21 0.9500 .
C22 C23 1.493(6) .
C23 C24 1.386(7) .
C23 C28 1.391(6) .
C24 C25 1.379(7) .
C24 H24 0.9500 .
C25 C26 1.376(7) .
C26 C27 1.371(7) .
C26 H26 0.9500 .
C27 C28 1.380(6) .
C28 H28 0.9500 .
C29 C30 1.413(6) .
C30 C32 1.416(6) .
C30 C31 1.422(6) .
C32 C33 1.421(6) .
C32 C34 1.423(6) .
C33 C34 1.366(6) 2_666
C33 H33 0.9500 .
C34 C33 1.366(6) 2_666
C34 H34 0.9500 .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.51(2) .
C37 C39 1.608(17) .
C38 C39 1.561(17) .
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 Cl7 C36 25(2) . .
C36 Cl4 Cl7 C38 -25(2) . .
C38 Cl4 Cl7 Cl3 117.8(9) . .
C36 Cl4 Cl7 Cl3 92(2) . .
C39 Cl6 Cl9 C37 41.0(8) . .
C38 Cl6 Cl9 C37 1.1(9) . .
C37 Cl6 Cl9 C39 -41.0(8) . .
C38 Cl6 Cl9 C39 -39.9(7) . .
C39 Cl5 Cl10 C37 -18.5(11) . .
C37 Cl5 Cl10 C39 18.5(11) . .
Ru1 O1 C1 O2 -0.4(6) . .
Ru1 O1 C1 C2 178.6(3) . .
Ru1 O2 C1 O1 0.9(6) 2_676 .
Ru1 O2 C1 C2 -178.1(3) 2_676 .
O1 C1 C2 C7 178.4(5) . .
O2 C1 C2 C7 -2.5(7) . .
O1 C1 C2 C3 -2.2(7) . .
O2 C1 C2 C3 176.8(4) . .
C7 C2 C3 C4 1.0(8) . .
C1 C2 C3 C4 -178.3(5) . .
C2 C3 C4 F1 179.6(5) . .
C2 C3 C4 C5 -1.1(9) . .
F1 C4 C5 C6 179.5(6) . .
C3 C4 C5 C6 0.2(10) . .
C4 C5 C6 F2 179.1(6) . .
C4 C5 C6 C7 0.9(11) . .
C3 C2 C7 C6 0.0(9) . .
C1 C2 C7 C6 179.3(5) . .
F2 C6 C7 C2 -179.2(6) . .
C5 C6 C7 C2 -1.0(11) . .
Ru1 O4 C8 O3 0.3(5) 2_676 .
Ru1 O4 C8 C9 -179.3(3) 2_676 .
Ru1 O3 C8 O4 -0.6(5) . .
Ru1 O3 C8 C9 178.9(3) . .
O4 C8 C9 C14 9.4(6) . .
O3 C8 C9 C14 -170.2(4) . .
O4 C8 C9 C10 -171.3(4) . .
O3 C8 C9 C10 9.1(6) . .
C14 C9 C10 C11 0.8(7) . .
C8 C9 C10 C11 -178.5(4) . .
C9 C10 C11 F3 178.5(4) . .
C9 C10 C11 C12 -0.4(7) . .
F3 C11 C12 C13 -178.7(5) . .
C10 C11 C12 C13 0.2(8) . .
C11 C12 C13 F4 -179.6(5) . .
C11 C12 C13 C14 -0.4(8) . .
F4 C13 C14 C9 180.0(5) . .
C12 C13 C14 C9 0.7(8) . .
C10 C9 C14 C13 -0.9(7) . .
C8 C9 C14 C13 178.3(5) . .
Ru2 O5 C15 O6 -0.7(6) . .
Ru2 O5 C15 C16 178.0(3) . .
Ru2 O6 C15 O5 1.3(6) 2_665 .
Ru2 O6 C15 C16 -177.4(3) 2_665 .
O5 C15 C16 C21 -174.3(4) . .
O6 C15 C16 C21 4.6(7) . .
O5 C15 C16 C17 5.0(6) . .
O6 C15 C16 C17 -176.2(4) . .
C21 C16 C17 C18 0.5(8) . .
C15 C16 C17 C18 -178.8(5) . .
C16 C17 C18 F5 -179.1(5) . .
C16 C17 C18 C19 0.2(9) . .
F5 C18 C19 C20 179.9(5) . .
C17 C18 C19 C20 0.7(10) . .
C18 C19 C20 F6 178.6(5) . .
C18 C19 C20 C21 -2.3(10) . .
C17 C16 C21 C20 -2.0(8) . .
C15 C16 C21 C20 177.2(5) . .
F6 C20 C21 C16 -177.9(5) . .
C19 C20 C21 C16 3.0(9) . .
Ru2 O7 C22 O8 0.6(5) . .
Ru2 O7 C22 C23 -178.8(3) . .
Ru2 O8 C22 O7 -0.2(6) 2_665 .
Ru2 O8 C22 C23 179.3(3) 2_665 .
O7 C22 C23 C24 6.4(6) . .
O8 C22 C23 C24 -173.1(4) . .
O7 C22 C23 C28 -176.0(4) . .
O8 C22 C23 C28 4.5(6) . .
C28 C23 C24 C25 -0.4(7) . .
C22 C23 C24 C25 177.2(5) . .
C23 C24 C25 F7 -179.2(5) . .
C23 C24 C25 C26 -1.5(9) . .
F7 C25 C26 C27 -179.7(5) . .
C24 C25 C26 C27 2.6(9) . .
C25 C26 C27 F8 -179.0(4) . .
C25 C26 C27 C28 -2.0(8) . .
F8 C27 C28 C23 177.3(4) . .
C26 C27 C28 C23 0.2(7) . .
C24 C23 C28 C27 1.0(7) . .
C22 C23 C28 C27 -176.6(4) . .
C29 C30 C32 C33 4.6(7) . .
C31 C30 C32 C33 -178.4(4) . .
C29 C30 C32 C34 -175.4(4) . .
C31 C30 C32 C34 1.6(7) . .
C30 C32 C33 C34 -179.3(4) . 2_666
C34 C32 C33 C34 0.7(8) . 2_666
C30 C32 C34 C33 179.3(4) . 2_666
C33 C32 C34 C33 -0.7(7) . 2_666
Cl4 Cl7 C36 C37 2(4) . .
C38 Cl7 C36 C37 20(2) . .
Cl3 Cl7 C36 C37 -127(3) . .
Cl4 Cl7 C36 Cl3 129.1(14) . .
C38 Cl7 C36 Cl3 147.3(8) . .
C38 Cl7 C36 Cl4 18.2(16) . .
Cl3 Cl7 C36 Cl4 -129.1(14) . .
Cl7 Cl3 C36 C37 141(2) . .
Cl7 Cl3 C36 Cl4 17.2(6) . .
C38 Cl4 C36 Cl7 -155(2) . .
Cl7 Cl4 C36 C37 -179(3) . .
C38 Cl4 C36 C37 26.6(13) . .
Cl7 Cl4 C36 Cl3 -54.7(17) . .
C38 Cl4 C36 Cl3 150.4(11) . .
Cl6 Cl9 C37 C36 58.5(15) . .
C39 Cl9 C37 C36 96.2(15) . .
Cl6 Cl9 C37 C39 -37.7(8) . .
C39 Cl9 C37 Cl6 37.7(8) . .
Cl6 Cl9 C37 Cl10 -92.4(9) . .
C39 Cl9 C37 Cl10 -54.6(8) . .
Cl6 Cl9 C37 Cl5 -77.8(8) . .
C39 Cl9 C37 Cl5 -40.1(6) . .
Cl7 C36 C37 Cl9 -91(3) . .
Cl3 C36 C37 Cl9 147.3(11) . .
Cl4 C36 C37 Cl9 -90.4(16) . .
Cl7 C36 C37 C39 -11(3) . .
Cl3 C36 C37 C39 -132.5(10) . .
Cl4 C36 C37 C39 -10.2(15) . .
Cl7 C36 C37 Cl6 -64(3) . .
Cl3 C36 C37 Cl6 174.0(8) . .
Cl4 C36 C37 Cl6 -63.8(14) . .
Cl7 C36 C37 Cl10 60(3) . .
Cl3 C36 C37 Cl10 -62.0(12) . .
Cl4 C36 C37 Cl10 60.2(14) . .
Cl7 C36 C37 Cl5 45(3) . .
Cl3 C36 C37 Cl5 -76.3(10) . .
Cl4 C36 C37 Cl5 46.0(13) . .
C39 Cl6 C37 Cl9 -131.2(10) . .
C38 Cl6 C37 Cl9 -179.0(9) . .
Cl9 Cl6 C37 C36 -135.7(13) . .
C39 Cl6 C37 C36 93.1(12) . .
C38 Cl6 C37 C36 45.3(10) . .
Cl9 Cl6 C37 C39 131.2(10) . .
C38 Cl6 C37 C39 -47.8(7) . .
Cl9 Cl6 C37 Cl10 98.9(9) . .
C39 Cl6 C37 Cl10 -32.2(8) . .
C38 Cl6 C37 Cl10 -80.0(7) . .
Cl9 Cl6 C37 Cl5 109.7(8) . .
C39 Cl6 C37 Cl5 -21.5(6) . .
C38 Cl6 C37 Cl5 -69.3(6) . .
Cl5 Cl10 C37 Cl9 80.7(15) . .
C39 Cl10 C37 Cl9 58.1(8) . .
Cl5 Cl10 C37 C36 -75.6(16) . .
C39 Cl10 C37 C36 -98.3(11) . .
Cl5 Cl10 C37 C39 22.7(13) . .
Cl5 Cl10 C37 Cl6 49.5(15) . .
C39 Cl10 C37 Cl6 26.8(6) . .
C39 Cl10 C37 Cl5 -22.7(13) . .
Cl7 Cl4 C38 C39 -54.2(15) . .
C36 Cl4 C38 C39 -45.3(14) . .
Cl7 Cl4 C38 Cl8 94.4(9) . .
C36 Cl4 C38 Cl8 103.3(10) . .
C36 Cl4 C38 Cl7 8.9(8) . .
Cl7 Cl4 C38 Cl6 1.2(15) . .
C36 Cl4 C38 Cl6 10.1(13) . .
C36 Cl7 C38 Cl4 -163.2(15) . .
Cl3 Cl7 C38 Cl4 -120.6(9) . .
C36 Cl7 C38 C39 -22.8(15) . .
Cl4 Cl7 C38 C39 140.5(13) . .
Cl3 Cl7 C38 C39 19.8(13) . .
C36 Cl7 C38 Cl8 97.7(14) . .
Cl4 Cl7 C38 Cl8 -99.1(9) . .
Cl3 Cl7 C38 Cl8 140.3(6) . .
C36 Cl7 C38 Cl6 17.7(14) . .
Cl4 Cl7 C38 Cl6 -179.1(11) . .
Cl3 Cl7 C38 Cl6 60.3(10) . .
Cl9 Cl6 C39 C38 -124.5(8) . .
C37 Cl6 C39 C38 -89.3(9) . .
Cl9 Cl6 C39 C37 -35.2(7) . .
C38 Cl6 C39 C37 89.3(9) . .
C37 Cl6 C39 Cl9 35.2(7) . .
C38 Cl6 C39 Cl9 124.5(8) . .
Cl9 Cl6 C39 Cl5 8.0(14) . .
C37 Cl6 C39 Cl5 43.2(12) . .
C38 Cl6 C39 Cl5 132.5(16) . .
Cl9 Cl6 C39 Cl10 -1.7(10) . .
C37 Cl6 C39 Cl10 33.5(8) . .
C38 Cl6 C39 Cl10 122.8(12) . .
Cl4 C38 C39 Cl6 112.9(14) . .
Cl8 C38 C39 Cl6 -36.7(10) . .
Cl7 C38 C39 Cl6 85.6(9) . .
Cl4 C38 C39 C37 43.6(16) . .
Cl8 C38 C39 C37 -106.0(9) . .
Cl7 C38 C39 C37 16.2(10) . .
Cl6 C38 C39 C37 -69.3(7) . .
Cl4 C38 C39 Cl9 87.1(15) . .
Cl8 C38 C39 Cl9 -62.6(10) . .
Cl7 C38 C39 Cl9 59.7(11) . .
Cl6 C38 C39 Cl9 -25.9(3) . .
Cl4 C38 C39 Cl5 -36.8(17) . .
Cl8 C38 C39 Cl5 173.6(6) . .
Cl7 C38 C39 Cl5 -64.1(10) . .
Cl6 C38 C39 Cl5 -149.7(11) . .
Cl4 C38 C39 Cl10 -14.8(18) . .
Cl8 C38 C39 Cl10 -164.4(6) . .
Cl7 C38 C39 Cl10 -42.2(11) . .
Cl6 C38 C39 Cl10 -127.7(11) . .
Cl9 C37 C39 Cl6 22.7(5) . .
C36 C37 C39 Cl6 -105.4(11) . .
Cl10 C37 C39 Cl6 146.8(7) . .
Cl5 C37 C39 Cl6 153.4(7) . .
Cl9 C37 C39 C38 119.6(9) . .
C36 C37 C39 C38 -8.6(13) . .
Cl6 C37 C39 C38 96.9(9) . .
Cl10 C37 C39 C38 -116.3(8) . .
Cl5 C37 C39 C38 -109.7(8) . .
C36 C37 C39 Cl9 -128.1(13) . .
Cl6 C37 C39 Cl9 -22.7(5) . .
Cl10 C37 C39 Cl9 124.1(7) . .
Cl5 C37 C39 Cl9 130.7(7) . .
Cl9 C37 C39 Cl5 -130.7(7) . .
C36 C37 C39 Cl5 101.1(11) . .
Cl6 C37 C39 Cl5 -153.4(7) . .
Cl10 C37 C39 Cl5 -6.6(4) . .
Cl9 C37 C39 Cl10 -124.1(7) . .
C36 C37 C39 Cl10 107.8(11) . .
Cl6 C37 C39 Cl10 -146.8(7) . .
Cl5 C37 C39 Cl10 6.6(4) . .
C37 Cl9 C39 Cl6 -132.4(10) . .
Cl6 Cl9 C39 C38 62.3(9) . .
C37 Cl9 C39 C38 -70.2(10) . .
Cl6 Cl9 C39 C37 132.4(10) . .
Cl6 Cl9 C39 Cl5 -174.5(10) . .
C37 Cl9 C39 Cl5 53.0(8) . .
Cl6 Cl9 C39 Cl10 178.5(8) . .
C37 Cl9 C39 Cl10 46.1(7) . .
Cl10 Cl5 C39 Cl6 -24.0(16) . .
C37 Cl5 C39 Cl6 -40.5(11) . .
Cl10 Cl5 C39 C38 104.9(11) . .
C37 Cl5 C39 C38 88.5(10) . .
Cl10 Cl5 C39 C37 16.5(10) . .
Cl10 Cl5 C39 Cl9 -19.9(10) . .
C37 Cl5 C39 Cl9 -36.3(6) . .
C37 Cl5 C39 Cl10 -16.5(10) . .
Cl5 Cl10 C39 Cl6 162.3(12) . .
C37 Cl10 C39 Cl6 -36.4(8) . .
Cl5 Cl10 C39 C38 -83.3(12) . .
C37 Cl10 C39 C38 78.0(10) . .
Cl5 Cl10 C39 C37 -161.3(11) . .
Cl5 Cl10 C39 Cl9 161.5(10) . .
C37 Cl10 C39 Cl9 -37.2(6) . .
C37 Cl10 C39 Cl5 161.3(11) . .
