#------------------------------------------------------------------------------
#$Date: 2019-11-24 01:10:55 +0200 (Sun, 24 Nov 2019) $
#$Revision: 235923 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/37/1553706.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_1553706
loop_
_publ_author_name
'Kosaka, Wataru'
'Itoh, Masahisa'
'Miyasaka, Hitoshi'
_publ_section_title
;
 Metamagnetism with TN = 97 K in a layered assembly of paddlewheel [Ru2]
 units and TCNQ: an empirical rule for interlayer distances determining
 the magnetic ground state
;
_journal_issue                   3
_journal_name_full               'Materials Chemistry Frontiers'
_journal_page_first              497
_journal_paper_doi               10.1039/C7QM00534B
_journal_volume                  2
_journal_year                    2018
_chemical_formula_moiety         'C76 H48 Cl20 N4 O18 Ru4'
_chemical_formula_sum            'C76 H48 Cl20 N4 O18 Ru4'
_chemical_formula_weight         2418.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2017-11-20 deposited with the CCDC.
2018-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                97.505(3)
_cell_angle_beta                 103.952(3)
_cell_angle_gamma                98.491(2)
_cell_formula_units_Z            1
_cell_length_a                   10.295(3)
_cell_length_b                   15.211(4)
_cell_length_c                   15.710(4)
_cell_measurement_reflns_used    6803
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      3.12
_cell_volume                     2325.7(11)
_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    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15622
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         4.011
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.276
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            dark_brown
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1192.00
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.055
_refine_diff_density_max         1.79
_refine_diff_density_min         -1.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     607
_refine_ls_number_reflns         7980
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0955P)²+6.9050P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1569
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6458
_reflns_number_total             7980
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c7qm00534b2.cif
_cod_data_source_block           Ru-mCl-TCNQOMe-DCM_TCE
_cod_original_cell_volume        2325.8(10)
_cod_database_code               1553706
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 0.51346(4) 0.92846(2) 0.47685(3) 0.01922(14) Uani 1 1 d . . .
Ru2 Ru 0.49791(4) 0.52967(3) 0.07015(2) 0.01889(14) Uani 1 1 d . . .
Cl1 Cl -0.1458(6) 0.6761(4) 0.4836(4) 0.0650(15) Uani 0.58 1 d . . P
Cl1A Cl -0.1565(7) 0.6799(5) 0.4341(5) 0.0621(19) Uani 0.42 1 d . . P
Cl2 Cl 0.9054(4) 0.8212(2) 0.8812(2) 0.0531(8) Uani 0.55 1 d . . P
Cl2A Cl 0.8172(5) 0.8079(3) 0.9129(3) 0.0540(11) Uani 0.45 1 d . . P
Cl3 Cl -0.21158(16) 0.27499(12) -0.27348(12) 0.0489(4) Uani 1 1 d . . .
Cl4 Cl 0.6355(2) 0.17440(19) 0.31692(18) 0.0925(10) Uani 1 1 d . U .
Cl5 Cl 0.7096(5) 0.8284(3) 0.0378(3) 0.0843(13) Uani 0.6 1 d . . P
Cl6 Cl 0.8946(4) 0.9436(3) 0.1920(3) 0.0742(10) Uani 0.6 1 d . . P
Cl7 Cl 0.8704(7) 0.8601(4) 0.1876(5) 0.0786(18) Uani 0.4 1 d . . P
Cl8 Cl 0.8242(5) 0.7797(3) 0.3039(3) 0.0844(12) Uani 0.6 1 d . . P
Cl9 Cl 0.6068(2) 0.85120(14) 0.22881(16) 0.0676(6) Uani 1 1 d . . .
Cl10 Cl 0.9630(3) 0.3202(2) 0.2796(3) 0.0513(8) Uani 0.53 1 d . . P
Cl11 Cl 1.1312(3) 0.4964(2) 0.2960(3) 0.0415(8) Uani 0.47 1 d . . P
Cl12 Cl 0.8033(3) 0.49104(19) 0.26851(19) 0.0881(8) Uani 1 1 d . . .
Cl13 Cl 0.8294(3) 0.4186(2) 0.4309(2) 0.0764(8) Uani 0.8 1 d . . P
O1 O 0.3292(4) 0.8810(2) 0.4947(2) 0.0241(8) Uani 1 1 d . . .
O2 O 0.3061(4) 1.0216(2) 0.5421(2) 0.0251(8) Uani 1 1 d . . .
O3 O 0.6092(3) 0.9223(2) 0.6045(2) 0.0231(8) Uani 1 1 d . . .
O4 O 0.5795(4) 1.0624(2) 0.6489(2) 0.0237(8) Uani 1 1 d . . .
O5 O 0.2946(4) 0.4742(2) 0.0401(2) 0.0240(8) Uani 1 1 d . . .
O6 O 0.2972(4) 0.4165(3) -0.0984(2) 0.0265(8) Uani 1 1 d . . .
O7 O 0.5418(4) 0.4120(3) 0.1114(2) 0.0269(8) Uani 1 1 d . U .
O8 O 0.5444(4) 0.3529(2) -0.0270(2) 0.0279(8) Uani 1 1 d . U .
O9 O 0.4390(4) 0.4363(2) 0.3204(2) 0.0280(8) Uani 1 1 d . . .
N1 N 0.5354(4) 0.7879(3) 0.4332(3) 0.0235(9) Uani 1 1 d . . .
N2 N 0.4927(4) 0.5845(3) 0.2094(3) 0.0241(9) Uani 1 1 d . . .
C1 C 0.2628(5) 0.9370(3) 0.5233(4) 0.0253(11) Uani 1 1 d . . .
C2 C 0.1301(5) 0.9020(4) 0.5378(4) 0.0300(12) Uani 1 1 d . . .
C3 C 0.0624(6) 0.8150(4) 0.4993(6) 0.0481(18) Uani 1 1 d . . .
H3 H 0.1013 0.7766 0.4639 0.058 Uiso 1 1 calc R U .
C4 C -0.0625(7) 0.7855(5) 0.5133(7) 0.066(3) Uani 1 1 d . . .
C5 C -0.1203(7) 0.8384(5) 0.5658(6) 0.053(2) Uani 1 1 d . . .
H5 H -0.2059 0.8159 0.5752 0.063 Uiso 1 1 calc R U .
C6 C -0.0516(6) 0.9253(5) 0.6049(5) 0.0440(16) Uani 1 1 d . . .
H6 H -0.0905 0.9627 0.6412 0.053 Uiso 1 1 calc R U .
C7 C 0.0728(6) 0.9576(4) 0.5913(4) 0.0328(13) Uani 1 1 d . . .
H7 H 0.1194 1.0171 0.6179 0.039 Uiso 1 1 calc R U .
C8 C 0.6241(5) 0.9909(3) 0.6648(3) 0.0220(11) Uani 1 1 d . . .
C9 C 0.6979(5) 0.9880(4) 0.7576(4) 0.0266(12) Uani 1 1 d . . .
C10 C 0.7415(8) 0.9114(5) 0.7794(5) 0.057(2) Uani 1 1 d . . .
H10 H 0.7245 0.8589 0.7355 0.069 Uiso 1 1 calc R U .
C11 C 0.8101(10) 0.9114(5) 0.8654(6) 0.079(3) Uani 1 1 d . . .
C12 C 0.8360(8) 0.9853(5) 0.9306(5) 0.0524(19) Uani 1 1 d . . .
H12 H 0.8797 0.9825 0.9905 0.063 Uiso 1 1 calc R U .
C13 C 0.7976(7) 1.0639(5) 0.9081(4) 0.0441(16) Uani 1 1 d . . .
H13 H 0.8189 1.1170 0.9519 0.053 Uiso 1 1 calc R U .
C14 C 0.7282(6) 1.0653(4) 0.8217(4) 0.0353(13) Uani 1 1 d . . .
H14 H 0.7009 1.1193 0.8060 0.042 Uiso 1 1 calc R U .
C15 C 0.2364(5) 0.4296(3) -0.0378(3) 0.0236(11) Uani 1 1 d . . .
C16 C 0.0894(5) 0.3908(4) -0.0575(4) 0.0274(12) Uani 1 1 d . . .
C17 C 0.0156(5) 0.3553(4) -0.1459(4) 0.0285(12) Uani 1 1 d . . .
H17 H 0.0595 0.3556 -0.1926 0.034 Uiso 1 1 calc R U .
C18 C -0.1207(6) 0.3202(4) -0.1640(4) 0.0346(13) Uani 1 1 d . . .
C19 C -0.1891(6) 0.3219(4) -0.0978(5) 0.0422(16) Uani 1 1 d . . .
H19 H -0.2844 0.2997 -0.1120 0.051 Uiso 1 1 calc R U .
C20 C -0.1155(6) 0.3566(4) -0.0107(5) 0.0408(15) Uani 1 1 d . . .
H20 H -0.1602 0.3567 0.0357 0.049 Uiso 1 1 calc R U .
C21 C 0.0230(6) 0.3912(4) 0.0095(4) 0.0356(14) Uani 1 1 d . . .
H21 H 0.0724 0.4153 0.0694 0.043 Uiso 1 1 calc R U .
C22 C 0.5548(6) 0.3488(4) 0.0551(4) 0.0305(11) Uani 1 1 d . U .
C23 C 0.5837(7) 0.2639(5) 0.0874(5) 0.0453(14) Uani 1 1 d . U .
C24 C 0.6005(6) 0.2587(5) 0.1763(5) 0.0478(15) Uani 1 1 d . U .
H24 H 0.5991 0.3103 0.2170 0.057 Uiso 1 1 calc R U .
C25 C 0.6194(8) 0.1797(6) 0.2059(6) 0.0638(18) Uani 1 1 d . U .
C26 C 0.6270(11) 0.1055(7) 0.1514(8) 0.089(2) Uani 1 1 d . U .
H26 H 0.6428 0.0517 0.1735 0.107 Uiso 1 1 calc R U .
C27 C 0.6108(13) 0.1103(7) 0.0608(8) 0.096(2) Uani 1 1 d . U .
H27 H 0.6147 0.0589 0.0207 0.115 Uiso 1 1 calc R U .
C28 C 0.5893(11) 0.1895(6) 0.0293(7) 0.081(2) Uani 1 1 d . U .
H28 H 0.5786 0.1923 -0.0320 0.097 Uiso 1 1 calc R U .
C29 C 0.5221(5) 0.7124(3) 0.4067(3) 0.0181(10) Uani 1 1 d . . .
C30 C 0.5047(5) 0.6197(3) 0.3758(3) 0.0201(10) Uani 1 1 d . . .
C31 C 0.4957(5) 0.5966(3) 0.2842(3) 0.0207(10) Uani 1 1 d . . .
C32 C 0.5038(5) 0.5595(3) 0.4375(3) 0.0189(10) Uani 1 1 d . . .
C33 C 0.4691(5) 0.4637(3) 0.4092(3) 0.0210(10) Uani 1 1 d . . .
C34 C 0.4657(5) 0.4073(3) 0.4704(3) 0.0210(10) Uani 1 1 d . . .
H34 H 0.4419 0.3440 0.4502 0.025 Uiso 1 1 calc R U .
C35 C 0.3728(8) 0.3450(4) 0.2852(4) 0.0442(17) Uani 1 1 d . . .
H35A H 0.3570 0.3342 0.2203 0.053 Uiso 1 1 calc R U .
H35B H 0.4305 0.3042 0.3110 0.053 Uiso 1 1 calc R U .
H35C H 0.2854 0.3338 0.3001 0.053 Uiso 1 1 calc R U .
C36 C 0.8083(14) 0.8318(10) 0.1451(9) 0.047(3) Uiso 0.6 1 d . . P
C37 C 0.7226(8) 0.7896(5) 0.1963(5) 0.0550(19) Uani 1 1 d . . .
C38 C 0.934(3) 0.4214(18) 0.2356(18) 0.027(6) Uiso 0.2 1 d . . P
C39 C 1.0292(11) 0.4282(8) 0.3458(9) 0.022(3) Uani 0.4 1 d . . P
C40 C 0.9184(11) 0.4780(8) 0.3663(8) 0.018(2) Uani 0.4 1 d . . P
C41 C 0.7784(13) 0.4492(9) 0.3724(9) 0.024(3) Uiso 0.4 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)
;
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
O2 Ru1 O4 89.96(15) 2_676 2_676
O2 Ru1 O1 178.42(14) 2_676 .
O4 Ru1 O1 89.08(15) 2_676 .
O2 Ru1 O3 89.30(15) 2_676 .
O4 Ru1 O3 178.68(13) 2_676 .
O1 Ru1 O3 91.63(14) . .
O2 Ru1 N1 91.69(15) 2_676 .
O4 Ru1 N1 90.72(15) 2_676 .
O1 Ru1 N1 89.58(15) . .
O3 Ru1 N1 90.40(15) . .
O2 Ru1 Ru1 89.70(10) 2_676 2_676
O4 Ru1 Ru1 89.64(10) 2_676 2_676
O1 Ru1 Ru1 89.03(10) . 2_676
O3 Ru1 Ru1 89.26(10) . 2_676
N1 Ru1 Ru1 178.57(12) . 2_676
O5 Ru2 O7 88.60(15) . .
O5 Ru2 O8 91.83(15) . 2_665
O7 Ru2 O8 179.00(14) . 2_665
O5 Ru2 O6 178.82(14) . 2_665
O7 Ru2 O6 90.88(15) . 2_665
O8 Ru2 O6 88.67(15) 2_665 2_665
O5 Ru2 N2 89.77(15) . .
O7 Ru2 N2 89.46(15) . .
O8 Ru2 N2 91.44(15) 2_665 .
O6 Ru2 N2 91.28(15) 2_665 .
O5 Ru2 Ru2 89.61(10) . 2_665
O7 Ru2 Ru2 89.13(10) . 2_665
O8 Ru2 Ru2 89.97(10) 2_665 2_665
O6 Ru2 Ru2 89.32(10) 2_665 2_665
N2 Ru2 Ru2 178.48(11) . 2_665
Cl1A Cl1 C4 90.1(10) . .
Cl1 Cl1A C4 65.6(9) . .
Cl2A Cl2 C11 72.8(5) . .
Cl2 Cl2A C11 70.7(5) . .
C36 Cl5 Cl7 10.3(5) . .
Cl7 Cl6 C36 24.7(5) . .
C36 Cl7 Cl6 116.1(14) . .
C36 Cl7 C37 55.0(10) . .
Cl6 Cl7 C37 129.4(5) . .
C36 Cl7 Cl8 99.6(11) . .
Cl6 Cl7 Cl8 126.6(4) . .
C37 Cl7 Cl8 47.6(3) . .
C36 Cl7 Cl5 22.2(10) . .
Cl6 Cl7 Cl5 95.6(5) . .
C37 Cl7 Cl5 73.9(4) . .
Cl8 Cl7 Cl5 120.6(3) . .
C37 Cl8 Cl7 46.7(3) . .
C39 Cl10 C38 58.7(9) . .
C39 Cl11 C38 53.1(8) . .
C40 Cl12 C41 47.6(6) . .
C40 Cl12 C38 71.6(9) . .
C41 Cl12 C38 102.6(9) . .
C41 Cl13 C40 56.0(8) . .
C1 O1 Ru1 118.7(3) . .
C1 O2 Ru1 119.1(3) . 2_676
C8 O3 Ru1 118.6(3) . .
C8 O4 Ru1 119.4(3) . 2_676
C15 O5 Ru2 118.7(3) . .
C15 O6 Ru2 118.6(3) . 2_665
C22 O7 Ru2 118.9(3) . .
C22 O8 Ru2 117.5(3) . 2_665
C33 O9 C35 117.9(4) . .
C29 N1 Ru1 167.9(4) . .
C31 N2 Ru2 166.7(4) . .
O2 C1 O1 123.5(5) . .
O2 C1 C2 118.0(5) . .
O1 C1 C2 118.4(5) . .
C3 C2 C7 120.2(5) . .
C3 C2 C1 120.5(5) . .
C7 C2 C1 119.4(5) . .
C4 C3 C2 118.6(7) . .
C4 C3 H3 120.7 . .
C2 C3 H3 120.7 . .
C5 C4 C3 122.3(7) . .
C5 C4 Cl1 113.3(6) . .
C3 C4 Cl1 123.6(6) . .
C5 C4 Cl1A 124.4(6) . .
C3 C4 Cl1A 111.9(7) . .
Cl1 C4 Cl1A 24.3(3) . .
C4 C5 C6 118.9(6) . .
C4 C5 H5 120.5 . .
C6 C5 H5 120.5 . .
C7 C6 C5 120.4(6) . .
C7 C6 H6 119.8 . .
C5 C6 H6 119.8 . .
C6 C7 C2 119.6(6) . .
C6 C7 H7 120.2 . .
C2 C7 H7 120.2 . .
O4 C8 O3 123.1(5) . .
O4 C8 C9 118.1(4) . .
O3 C8 C9 118.9(4) . .
C10 C9 C14 119.9(5) . .
C10 C9 C8 120.7(5) . .
C14 C9 C8 119.4(5) . .
C9 C10 C11 119.0(6) . .
C9 C10 H10 120.5 . .
C11 C10 H10 120.5 . .
C12 C11 C10 122.3(7) . .
C12 C11 Cl2 120.3(6) . .
C10 C11 Cl2 115.2(6) . .
C12 C11 Cl2A 111.1(7) . .
C10 C11 Cl2A 122.7(6) . .
Cl2 C11 Cl2A 36.5(2) . .
C11 C12 C13 118.9(6) . .
C11 C12 H12 120.6 . .
C13 C12 H12 120.6 . .
C12 C13 C14 119.6(6) . .
C12 C13 H13 120.2 . .
C14 C13 H13 120.2 . .
C13 C14 C9 120.2(6) . .
C13 C14 H14 119.9 . .
C9 C14 H14 119.9 . .
O6 C15 O5 123.8(5) . .
O6 C15 C16 118.9(5) . .
O5 C15 C16 117.3(5) . .
C21 C16 C17 119.5(5) . .
C21 C16 C15 121.2(5) . .
C17 C16 C15 119.3(5) . .
C18 C17 C16 119.1(5) . .
C18 C17 H17 120.4 . .
C16 C17 H17 120.4 . .
C17 C18 C19 121.9(6) . .
C17 C18 Cl3 119.1(5) . .
C19 C18 Cl3 119.0(5) . .
C20 C19 C18 118.6(5) . .
C20 C19 H19 120.7 . .
C18 C19 H19 120.7 . .
C19 C20 C21 120.5(6) . .
C19 C20 H20 119.7 . .
C21 C20 H20 119.7 . .
C16 C21 C20 120.2(6) . .
C16 C21 H21 119.9 . .
C20 C21 H21 119.9 . .
O7 C22 O8 124.5(5) . .
O7 C22 C23 117.2(5) . .
O8 C22 C23 118.4(5) . .
C28 C23 C24 119.3(7) . .
C28 C23 C22 121.0(7) . .
C24 C23 C22 119.6(6) . .
C25 C24 C23 120.2(8) . .
C25 C24 H24 119.9 . .
C23 C24 H24 119.9 . .
C26 C25 C24 122.2(9) . .
C26 C25 Cl4 118.6(6) . .
C24 C25 Cl4 119.2(8) . .
C25 C26 C27 117.9(8) . .
C25 C26 H26 121.1 . .
C27 C26 H26 121.1 . .
C28 C27 C26 120.6(10) . .
C28 C27 H27 119.7 . .
C26 C27 H27 119.7 . .
C23 C28 C27 119.7(9) . .
C23 C28 H28 120.2 . .
C27 C28 H28 120.2 . .
N1 C29 C30 178.8(5) . .
C29 C30 C31 114.5(4) . .
C29 C30 C32 118.8(4) . .
C31 C30 C32 126.6(5) . .
N2 C31 C30 174.7(5) . .
C34 C32 C30 120.7(5) 2_666 .
C34 C32 C33 117.6(4) 2_666 .
C30 C32 C33 121.7(4) . .
O9 C33 C34 124.9(5) . .
O9 C33 C32 114.7(4) . .
C34 C33 C32 120.4(4) . .
C33 C34 C32 122.0(5) . 2_666
C33 C34 H34 119.0 . .
C32 C34 H34 119.0 2_666 .
O9 C35 H35A 109.5 . .
O9 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
O9 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
Cl7 C36 C37 97.6(13) . .
Cl7 C36 Cl5 147.5(15) . .
C37 C36 Cl5 109.0(9) . .
Cl7 C36 Cl6 39.2(9) . .
C37 C36 Cl6 115.3(9) . .
Cl5 C36 Cl6 110.0(7) . .
C36 C37 Cl9 116.8(7) . .
C36 C37 Cl7 27.4(6) . .
Cl9 C37 Cl7 112.4(4) . .
C36 C37 Cl8 110.6(7) . .
Cl9 C37 Cl8 99.8(4) . .
Cl7 C37 Cl8 85.6(5) . .
C39 C38 Cl10 59.6(9) . .
C39 C38 Cl12 94.3(13) . .
Cl10 C38 Cl12 121.4(14) . .
C39 C38 Cl11 53.2(8) . .
Cl10 C38 Cl11 96.1(12) . .
Cl12 C38 Cl11 108.1(13) . .
C40 C39 C38 82.5(11) . .
C40 C39 Cl11 108.9(8) . .
C38 C39 Cl11 73.8(11) . .
C40 C39 Cl10 113.1(8) . .
C38 C39 Cl10 61.7(10) . .
Cl11 C39 Cl10 111.6(8) . .
C41 C40 C39 134.3(10) . .
C41 C40 Cl12 71.0(7) . .
C39 C40 Cl12 111.5(9) . .
C41 C40 Cl13 39.7(6) . .
C39 C40 Cl13 110.0(8) . .
Cl12 C40 Cl13 109.6(6) . .
Cl13 C41 C40 84.3(9) . .
Cl13 C41 Cl12 143.4(10) . .
C40 C41 Cl12 61.5(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 O2 2.006(4) 2_676
Ru1 O4 2.010(4) 2_676
Ru1 O1 2.026(4) .
Ru1 O3 2.030(4) .
Ru1 N1 2.219(4) .
Ru1 Ru1 2.2815(9) 2_676
Ru2 O5 2.053(4) .
Ru2 O7 2.056(4) .
Ru2 O8 2.060(4) 2_665
Ru2 O6 2.064(4) 2_665
Ru2 N2 2.253(4) .
Ru2 Ru2 2.2831(9) 2_665
Cl1 Cl1A 0.770(7) .
Cl1 C4 1.704(9) .
Cl1A C4 1.871(11) .
Cl2 Cl2A 1.141(6) .
Cl2 C11 1.810(8) .
Cl2A C11 1.832(9) .
Cl3 C18 1.741(6) .
Cl4 C25 1.725(9) .
Cl5 C36 1.735(14) .
Cl5 Cl7 2.470(9) .
Cl6 Cl7 1.248(7) .
Cl6 C36 1.772(15) .
Cl7 C36 0.824(13) .
Cl7 C37 1.773(10) .
Cl7 Cl8 2.427(8) .
Cl8 C37 1.798(9) .
Cl9 C37 1.749(7) .
Cl10 C39 1.768(13) .
Cl10 C38 1.80(3) .
Cl11 C39 1.755(13) .
Cl11 C38 2.10(3) .
Cl12 C40 1.754(12) .
Cl12 C41 1.887(14) .
Cl12 C38 1.95(3) .
Cl13 C41 1.135(13) .
Cl13 C40 1.768(13) .
O1 C1 1.272(6) .
O2 C1 1.268(6) .
O2 Ru1 2.006(4) 2_676
O3 C8 1.279(6) .
O4 C8 1.272(6) .
O4 Ru1 2.010(4) 2_676
O5 C15 1.276(6) .
O6 C15 1.269(6) .
O6 Ru2 2.064(4) 2_665
O7 C22 1.265(7) .
O8 C22 1.279(7) .
O8 Ru2 2.060(4) 2_665
O9 C33 1.348(6) .
O9 C35 1.428(7) .
N1 C29 1.146(6) .
N2 C31 1.158(7) .
C1 C2 1.473(7) .
C2 C3 1.385(9) .
C2 C7 1.403(8) .
C3 C4 1.376(9) .
C3 H3 0.9500 .
C4 C5 1.374(11) .
C5 C6 1.388(10) .
C5 H5 0.9500 .
C6 C7 1.378(8) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C9 1.482(7) .
C9 C10 1.363(9) .
C9 C14 1.388(8) .
C10 C11 1.365(10) .
C10 H10 0.9500 .
C11 C12 1.364(11) .
C12 C13 1.376(10) .
C12 H12 0.9500 .
C13 C14 1.378(9) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C16 1.482(7) .
C16 C21 1.386(8) .
C16 C17 1.405(8) .
C17 C18 1.372(8) .
C17 H17 0.9500 .
C18 C19 1.389(9) .
C19 C20 1.386(10) .
C19 H19 0.9500 .
C20 C21 1.388(8) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 C23 1.492(8) .
C23 C28 1.376(11) .
C23 C24 1.379(10) .
C24 C25 1.369(10) .
C24 H24 0.9500 .
C25 C26 1.349(14) .
C26 C27 1.406(15) .
C26 H26 0.9500 .
C27 C28 1.387(12) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 C30 1.401(7) .
C30 C31 1.413(7) .
C30 C32 1.419(7) .
C32 C34 1.409(7) 2_666
C32 C33 1.432(7) .
C33 C34 1.373(7) .
C34 C32 1.409(7) 2_666
C34 H34 0.9500 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 C37 1.465(15) .
C38 C39 1.75(3) .
C39 C40 1.532(16) .
C40 C41 1.473(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
C36 Cl6 Cl7 C37 -64.9(13) . .
C36 Cl6 Cl7 Cl8 -126.4(14) . .
C36 Cl6 Cl7 Cl5 8.8(11) . .
Ru1 O2 C1 O1 1.7(7) 2_676 .
Ru1 O2 C1 C2 180.0(4) 2_676 .
Ru1 O1 C1 O2 -0.5(7) . .
Ru1 O1 C1 C2 -178.9(4) . .
O2 C1 C2 C3 164.2(6) . .
O1 C1 C2 C3 -17.4(8) . .
O2 C1 C2 C7 -15.9(8) . .
O1 C1 C2 C7 162.5(5) . .
C7 C2 C3 C4 1.2(10) . .
C1 C2 C3 C4 -178.9(7) . .
C2 C3 C4 C5 -1.7(13) . .
C2 C3 C4 Cl1 -170.4(7) . .
C2 C3 C4 Cl1A 165.4(6) . .
Cl1A Cl1 C4 C5 122.7(11) . .
Cl1A Cl1 C4 C3 -67.7(13) . .
Cl1 Cl1A C4 C5 -69.4(13) . .
Cl1 Cl1A C4 C3 123.8(11) . .
C3 C4 C5 C6 1.1(13) . .
Cl1 C4 C5 C6 170.9(6) . .
Cl1A C4 C5 C6 -164.3(7) . .
C4 C5 C6 C7 -0.2(11) . .
C5 C6 C7 C2 -0.2(10) . .
C3 C2 C7 C6 -0.3(9) . .
C1 C2 C7 C6 179.8(5) . .
Ru1 O4 C8 O3 -2.2(6) 2_676 .
Ru1 O4 C8 C9 177.1(3) 2_676 .
Ru1 O3 C8 O4 1.4(6) . .
Ru1 O3 C8 C9 -178.0(3) . .
O4 C8 C9 C10 176.4(6) . .
O3 C8 C9 C10 -4.2(8) . .
O4 C8 C9 C14 -6.6(8) . .
O3 C8 C9 C14 172.8(5) . .
C14 C9 C10 C11 2.5(12) . .
C8 C9 C10 C11 179.5(8) . .
C9 C10 C11 C12 0.4(16) . .
C9 C10 C11 Cl2 -162.7(7) . .
C9 C10 C11 Cl2A 156.2(7) . .
Cl2A Cl2 C11 C12 85.0(10) . .
Cl2A Cl2 C11 C10 -111.6(9) . .
Cl2 Cl2A C11 C12 -112.8(8) . .
Cl2 Cl2A C11 C10 89.0(10) . .
C10 C11 C12 C13 -3.3(16) . .
Cl2 C11 C12 C13 159.0(7) . .
Cl2A C11 C12 C13 -161.6(7) . .
C11 C12 C13 C14 3.3(13) . .
C12 C13 C14 C9 -0.5(11) . .
C10 C9 C14 C13 -2.5(10) . .
C8 C9 C14 C13 -179.5(6) . .
Ru2 O6 C15 O5 -0.2(7) 2_665 .
Ru2 O6 C15 C16 -179.7(3) 2_665 .
Ru2 O5 C15 O6 0.7(7) . .
Ru2 O5 C15 C16 -179.7(3) . .
O6 C15 C16 C21 170.2(5) . .
O5 C15 C16 C21 -9.3(8) . .
O6 C15 C16 C17 -11.7(8) . .
O5 C15 C16 C17 168.8(5) . .
C21 C16 C17 C18 -1.2(8) . .
C15 C16 C17 C18 -179.4(5) . .
C16 C17 C18 C19 2.6(9) . .
C16 C17 C18 Cl3 -179.3(4) . .
C17 C18 C19 C20 -2.9(9) . .
Cl3 C18 C19 C20 179.0(5) . .
C18 C19 C20 C21 1.8(9) . .
C17 C16 C21 C20 0.2(9) . .
C15 C16 C21 C20 178.3(5) . .
C19 C20 C21 C16 -0.5(9) . .
Ru2 O7 C22 O8 1.1(7) . .
Ru2 O7 C22 C23 -178.7(4) . .
Ru2 O8 C22 O7 -0.5(7) 2_665 .
Ru2 O8 C22 C23 179.2(4) 2_665 .
O7 C22 C23 C28 175.2(7) . .
O8 C22 C23 C28 -4.6(10) . .
O7 C22 C23 C24 -2.7(9) . .
O8 C22 C23 C24 177.5(6) . .
C28 C23 C24 C25 -1.6(11) . .
C22 C23 C24 C25 176.3(6) . .
C23 C24 C25 C26 2.3(12) . .
C23 C24 C25 Cl4 -178.2(5) . .
C24 C25 C26 C27 -1.9(15) . .
Cl4 C25 C26 C27 178.7(8) . .
C25 C26 C27 C28 0.7(17) . .
C24 C23 C28 C27 0.5(14) . .
C22 C23 C28 C27 -177.4(9) . .
C26 C27 C28 C23 -0.1(17) . .
C29 C30 C32 C34 -6.8(7) . 2_666
C31 C30 C32 C34 170.2(5) . 2_666
C29 C30 C32 C33 171.8(5) . .
C31 C30 C32 C33 -11.2(8) . .
C35 O9 C33 C34 13.3(8) . .
C35 O9 C33 C32 -165.3(5) . .
C34 C32 C33 O9 179.1(4) 2_666 .
C30 C32 C33 O9 0.4(7) . .
C34 C32 C33 C34 0.4(8) 2_666 .
C30 C32 C33 C34 -178.3(5) . .
O9 C33 C34 C32 -178.9(5) . 2_666
C32 C33 C34 C32 -0.4(9) . 2_666
Cl6 Cl7 C36 C37 -121.3(8) . .
Cl8 Cl7 C36 C37 17.8(9) . .
Cl5 Cl7 C36 C37 -145(3) . .
Cl6 Cl7 C36 Cl5 24(3) . .
C37 Cl7 C36 Cl5 145(3) . .
Cl8 Cl7 C36 Cl5 163(2) . .
C37 Cl7 C36 Cl6 121.3(8) . .
Cl8 Cl7 C36 Cl6 139.1(9) . .
Cl5 Cl7 C36 Cl6 -24(3) . .
Cl7 Cl5 C36 C37 143(3) . .
Cl7 Cl5 C36 Cl6 16(2) . .
Cl7 Cl6 C36 C37 69.6(12) . .
Cl7 Cl6 C36 Cl5 -166.7(17) . .
Cl7 C36 C37 Cl9 87.4(13) . .
Cl5 C36 C37 Cl9 -73.5(10) . .
Cl6 C36 C37 Cl9 50.7(11) . .
Cl5 C36 C37 Cl7 -160.9(18) . .
Cl6 C36 C37 Cl7 -36.7(9) . .
Cl7 C36 C37 Cl8 -25.7(14) . .
Cl5 C36 C37 Cl8 173.3(6) . .
Cl6 C36 C37 Cl8 -62.4(9) . .
Cl6 Cl7 C37 C36 96.9(16) . .
Cl8 Cl7 C37 C36 -155.9(13) . .
Cl5 Cl7 C37 C36 13.1(12) . .
C36 Cl7 C37 Cl9 -105.2(13) . .
Cl6 Cl7 C37 Cl9 -8.3(10) . .
Cl8 Cl7 C37 Cl9 98.8(5) . .
Cl5 Cl7 C37 Cl9 -92.2(5) . .
C36 Cl7 C37 Cl8 155.9(13) . .
Cl6 Cl7 C37 Cl8 -107.1(8) . .
Cl5 Cl7 C37 Cl8 169.0(3) . .
Cl7 Cl8 C37 C36 11.6(6) . .
Cl7 Cl8 C37 Cl9 -112.0(5) . .
C39 Cl10 C38 Cl12 -75.2(15) . .
C39 Cl10 C38 Cl11 40.4(7) . .
Cl10 C38 C39 C40 -121.4(9) . .
Cl12 C38 C39 C40 2.7(10) . .
Cl11 C38 C39 C40 112.2(8) . .
Cl10 C38 C39 Cl11 126.3(8) . .
Cl12 C38 C39 Cl11 -109.5(10) . .
Cl12 C38 C39 Cl10 124.2(12) . .
Cl11 C38 C39 Cl10 -126.3(8) . .
C38 Cl11 C39 C40 -75.9(12) . .
C38 Cl11 C39 Cl10 49.7(10) . .
C38 Cl10 C39 C40 66.9(13) . .
C38 Cl10 C39 Cl11 -56.3(11) . .
C38 C39 C40 C41 80.7(17) . .
Cl11 C39 C40 C41 150.6(12) . .
Cl10 C39 C40 C41 25.9(19) . .
C38 C39 C40 Cl12 -3.3(12) . .
Cl11 C39 C40 Cl12 66.7(10) . .
Cl10 C39 C40 Cl12 -58.0(11) . .
C38 C39 C40 Cl13 118.5(11) . .
Cl11 C39 C40 Cl13 -171.6(6) . .
Cl10 C39 C40 Cl13 63.8(11) . .
C38 Cl12 C40 C41 -128.1(11) . .
C41 Cl12 C40 C39 131.2(11) . .
C38 Cl12 C40 C39 3.1(11) . .
C41 Cl12 C40 Cl13 9.2(6) . .
C38 Cl12 C40 Cl13 -118.9(10) . .
C41 Cl13 C40 C39 -136.6(12) . .
C41 Cl13 C40 Cl12 -13.7(9) . .
C40 Cl13 C41 Cl12 20.3(13) . .
C39 C40 C41 Cl13 64.5(16) . .
Cl12 C40 C41 Cl13 166.4(9) . .
C39 C40 C41 Cl12 -101.8(15) . .
Cl13 C40 C41 Cl12 -166.4(9) . .
C40 Cl12 C41 Cl13 -23.2(14) . .
C38 Cl12 C41 Cl13 26.7(19) . .
C38 Cl12 C41 C40 49.9(10) . .
