#------------------------------------------------------------------------------
#$Date: 2019-11-26 01:02:59 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242229 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/22/4132205.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_4132205
loop_
_publ_author_name
'Zhang, Jun'
'Kosaka, Wataru'
'Sugimoto, Kunihisa'
'Miyasaka, Hitoshi'
_publ_section_title
;
 Magnetic Sponge Behavior via Electronic State Modulations.
;
_journal_issue                   16
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5644
_journal_page_last               5652
_journal_paper_doi               10.1021/jacs.8b02428
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C74 H32 Cl32 N4 O16 Ru4'
_chemical_formula_sum            'C74 H32 Cl32 N4 O16 Ru4'
_chemical_formula_weight         2771.86
_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
_cell_angle_alpha                94.5000(19)
_cell_angle_beta                 99.7000(15)
_cell_angle_gamma                102.600(2)
_cell_formula_units_Z            1
_cell_length_a                   10.9800(15)
_cell_length_b                   14.5800(19)
_cell_length_c                   15.900(2)
_cell_measurement_reflns_used    8208
_cell_measurement_temperature    112
_cell_measurement_theta_max      31.38
_cell_measurement_theta_min      2.12
_cell_volume                     2431.0(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      112
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.966
_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  0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19318
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.120
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.551
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1352.00
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.070
_refine_diff_density_max         2.86
_refine_diff_density_min         -2.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     605
_refine_ls_number_reflns         10270
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0745
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1756P)²+15.6962P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2112
_refine_ls_wR_factor_ref         0.2790
_reflns_number_gt                8691
_reflns_number_total             10270
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja8b02428_si_002.cif
_cod_data_source_block           Ru2-235-Cl3PhCO2-TCNQMe2_comp1
_cod_database_code               4132205
loop_
_symmetry_equiv_pos_site_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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ru1 Ru 0.49215(5) 0.02393(4) 0.56856(3) 0.01832(19) Uani 1 2 d .
Ru2 Ru 0.50409(5) 0.43076(4) 0.96342(3) 0.01957(19) Uani 1 2 d .
Cl1 Cl 0.9081(2) 0.11365(15) 0.71694(14) 0.0363(4) Uani 1 2 d .
Cl2 Cl 1.1705(2) 0.0673(2) 0.77082(15) 0.0476(6) Uani 1 2 d .
Cl3 Cl 1.0690(2) -0.19768(18) 0.50050(16) 0.0449(5) Uani 1 2 d .
Cl4 Cl 0.2624(2) -0.32234(16) 0.35595(13) 0.0431(5) Uani 1 2 d .
Cl5 Cl 0.1233(2) -0.51732(17) 0.39639(18) 0.0485(6) Uani 1 2 d .
Cl6 Cl 0.2558(2) -0.40136(18) 0.73525(15) 0.0466(5) Uani 1 2 d .
Cl7 Cl 0.9088(3) 0.7480(2) 1.0707(2) 0.0611(7) Uani 1 2 d .
Cl8 Cl 1.1995(3) 0.7715(3) 1.1319(3) 0.0972(16) Uani 1 2 d .
Cl9 Cl 1.1369(3) 0.4005(3) 1.1487(2) 0.0762(10) Uani 1 2 d .
Cl10 Cl 0.4867(3) 0.5098(2) 1.32741(15) 0.0566(7) Uani 1 2 d .
Cl11 Cl 0.3915(4) 0.3764(3) 1.45579(18) 0.0762(11) Uani 1 2 d .
Cl12 Cl 0.2413(4) 0.0867(3) 1.2083(3) 0.0887(13) Uani 1 2 d .
Cl13 Cl 0.1205(3) 0.3409(2) 0.69302(19) 0.0638(8) Uani 1 2 d .
Cl14 Cl 0.3333(4) 0.2624(3) 0.65580(19) 0.0757(10) Uani 1 2 d .
Cl15 Cl 0.8184(7) 0.0122(9) 1.0143(5) 0.126(3) Uani 0.65 2 d .
Cl18 Cl 0.841(2) 0.235(2) 1.0904(16) 0.177(4) Uani 0.35 2 d .
Cl17 Cl 0.9705(16) 0.2531(12) 1.2644(12) 0.121(4) Uani 0.35 2 d .
Cl16 Cl 0.9009(11) 0.1690(10) 1.1507(8) 0.180(4) Uani 0.65 2 d .
O1 O 0.6715(5) 0.0105(4) 0.6089(3) 0.0234(10) Uani 1 2 d .
O2 O 0.6867(5) -0.0362(4) 0.4740(3) 0.0224(10) Uani 1 2 d .
O3 O 0.4204(5) -0.1122(4) 0.5839(3) 0.0231(10) Uani 1 2 d .
O4 O 0.4386(5) -0.1583(4) 0.4501(3) 0.0227(10) Uani 1 2 d .
O5 O 0.6968(5) 0.4600(4) 1.0067(3) 0.0263(11) Uani 1 2 d .
O6 O 0.6887(5) 0.5964(4) 1.0787(3) 0.0248(10) Uani 1 2 d .
O7 O 0.4736(5) 0.3644(4) 1.0702(3) 0.0269(11) Uani 1 2 d .
O8 O 0.4642(5) 0.5000(4) 1.1417(3) 0.0290(11) Uani 1 2 d .
N1 N 0.4806(6) 0.0669(4) 0.7027(4) 0.0242(12) Uani 1 2 d .
N2 N 0.5050(7) 0.2893(4) 0.8966(4) 0.0267(13) Uani 1 2 d .
C1 C 0.7332(7) -0.0160(5) 0.5535(5) 0.0242(14) Uani 1 2 d .
C2 C 0.8658(7) -0.0261(6) 0.5846(4) 0.0248(14) Uani 1 2 d .
C3 C 0.9473(7) 0.0263(6) 0.6569(5) 0.0263(15) Uani 1 2 d .
C4 C 1.0670(7) 0.0072(6) 0.6808(5) 0.0324(17) Uani 1 2 d .
C5 C 1.1063(8) -0.0611(7) 0.6341(6) 0.0344(18) Uani 1 2 d .
C6 C 1.0201(8) -0.1137(7) 0.5600(6) 0.0355(18) Uani 1 2 d .
C7 C 0.9014(7) -0.0970(5) 0.5347(5) 0.0254(14) Uani 1 2 d .
C8 C 0.4017(7) -0.1762(5) 0.5193(5) 0.0229(14) Uani 1 2 d .
C9 C 0.3354(7) -0.2729(5) 0.5303(6) 0.0287(16) Uani 1 2 d .
C10 C 0.2710(8) -0.3426(6) 0.4605(5) 0.0294(16) Uani 1 2 d .
C11 C 0.2041(8) -0.4312(6) 0.4794(6) 0.0323(17) Uani 1 2 d .
C12 C 0.2026(7) -0.4510(6) 0.5629(6) 0.0331(18) Uani 1 2 d .
C13 C 0.2627(8) -0.3807(6) 0.6312(6) 0.0340(18) Uani 1 2 d .
C14 C 0.3307(7) -0.2918(5) 0.6148(5) 0.0238(14) Uani 1 2 d .
C15 C 0.7488(7) 0.5372(6) 1.0540(5) 0.0273(15) Uani 1 2 d .
C16 C 0.8906(8) 0.5596(7) 1.0832(5) 0.0372(19) Uani 1 2 d .
C17 C 0.9687(9) 0.6491(8) 1.0928(6) 0.043(2) Uani 1 2 d .
C18 C 1.1001(8) 0.6620(9) 1.1203(7) 0.052(3) Uani 1 2 d .
C19 C 1.1517(10) 0.5855(11) 1.1379(8) 0.065(4) Uani 1 2 d .
C20 C 1.0738(9) 0.4982(10) 1.1294(6) 0.053(3) Uani 1 2 d .
C21 C 0.9414(8) 0.4814(9) 1.0992(5) 0.042(2) Uani 1 2 d .
C22 C 0.4529(7) 0.4106(5) 1.1344(4) 0.0244(15) Uani 1 2 d .
C23 C 0.4128(8) 0.3561(7) 1.2055(6) 0.0367(19) Uani 1 2 d .
C24 C 0.4216(10) 0.3948(9) 1.2908(6) 0.051(3) Uani 1 2 d .
C25 C 0.3747(10) 0.3331(9) 1.3502(6) 0.049(3) Uani 1 2 d .
C26 C 0.3184(11) 0.2419(10) 1.3236(8) 0.056(3) Uani 1 2 d .
C27 C 0.3076(11) 0.2023(9) 1.2406(9) 0.063(3) Uani 1 2 d .
C28 C 0.3545(8) 0.2588(7) 1.1798(7) 0.047(3) Uani 1 2 d .
C29 C 0.4830(6) 0.0837(5) 0.7743(4) 0.0187(13) Uani 1 2 d .
C30 C 0.4897(7) 0.1123(5) 0.8619(4) 0.0196(13) Uani 1 2 d .
C31 C 0.4980(7) 0.2090(5) 0.8808(4) 0.0234(14) Uani 1 2 d .
C32 C 0.4935(7) 0.0519(5) 0.9283(4) 0.0223(13) Uani 1 2 d .
C33 C 0.4679(8) -0.0483(5) 0.9146(5) 0.0249(14) Uani 1 2 d .
C34 C 0.4276(10) -0.1039(6) 0.8266(5) 0.037(2) Uani 1 2 d .
C35 C 0.5227(7) 0.0977(5) 1.0156(4) 0.0252(14) Uani 1 2 d .
C36 C 0.2691(14) 0.3205(8) 0.7352(6) 0.059(3) Uani 1 2 d .
C37 C 0.924(5) 0.088(4) 1.069(3) 0.169(4) Uani 0.65 2 d .
C38 C 0.9009(11) 0.1690(10) 1.1507(8) 0.180(4) Uani 0.35 2 d .
H5 H 1.18826 -0.0727 0.65073 0.0413 Uiso 1 2 calc R
H7 H 0.845 -0.13221 0.48508 0.0305 Uiso 1 2 calc R
H12 H 0.16096 -0.51198 0.57375 0.0397 Uiso 1 2 calc R
H14 H 0.37351 -0.24469 0.66135 0.0285 Uiso 1 2 calc R
H19 H 1.24087 0.59422 1.15576 0.0774 Uiso 1 2 calc R
H21 H 0.88879 0.41903 1.09005 0.0508 Uiso 1 2 calc R
H26 H 0.28463 0.20321 1.36355 0.0672 Uiso 1 2 calc R
H28 H 0.34708 0.23204 1.12217 0.0561 Uiso 1 2 calc R
H34 H 0.53581 0.16458 1.02502 0.0302 Uiso 1 2 calc R
H35A H 0.4965 -0.08864 0.79429 0.0450 Uiso 1 2 calc R
H35B H 0.35156 -0.08743 0.79607 0.0450 Uiso 1 2 calc R
H35C H 0.40871 -0.17177 0.83216 0.0450 Uiso 1 2 calc R
H36A H 0.26025 0.28105 0.78277 0.0704 Uiso 1 2 calc R
H36B H 0.32894 0.38174 0.75924 0.0704 Uiso 1 2 calc R
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)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 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)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Ru1 Ru1 O1 88.89(15) yes 2_656 .
Ru1 Ru1 O2 90.01(14) yes 2_656 2_656
Ru1 Ru1 O3 89.40(15) yes 2_656 .
Ru1 Ru1 O4 89.27(14) yes 2_656 2_656
Ru1 Ru1 N1 178.12(18) yes 2_656 .
O1 Ru1 O2 178.9(2) yes . 2_656
O1 Ru1 O3 91.1(2) yes . .
O1 Ru1 O4 89.6(2) yes . 2_656
O1 Ru1 N1 89.6(2) yes . .
O2 Ru1 O3 88.7(2) yes 2_656 .
O2 Ru1 O4 90.5(2) yes 2_656 2_656
O2 Ru1 N1 91.5(2) yes 2_656 .
O3 Ru1 O4 178.47(18) yes . 2_656
O3 Ru1 N1 89.5(2) yes . .
O4 Ru1 N1 91.9(2) yes 2_656 .
Ru2 Ru2 O5 90.07(16) yes 2_667 .
Ru2 Ru2 O6 88.98(16) yes 2_667 2_667
Ru2 Ru2 O7 88.89(16) yes 2_667 .
Ru2 Ru2 O8 89.90(17) yes 2_667 2_667
Ru2 Ru2 N2 176.47(18) yes 2_667 .
O5 Ru2 O6 179.0(2) yes . 2_667
O5 Ru2 O7 90.6(2) yes . .
O5 Ru2 O8 89.0(2) yes . 2_667
O5 Ru2 N2 91.4(2) yes . .
O6 Ru2 O7 89.3(2) yes 2_667 .
O6 Ru2 O8 91.0(2) yes 2_667 2_667
O6 Ru2 N2 89.6(2) yes 2_667 .
O7 Ru2 O8 178.7(2) yes . 2_667
O7 Ru2 N2 87.9(2) yes . .
O8 Ru2 N2 93.3(2) yes 2_667 .
Cl16 Cl18 C38 0.0(9) yes . .
Cl16 Cl17 C38 0.0(8) yes . .
Cl18 Cl16 Cl17 103.6(13) yes . .
Cl18 Cl16 C37 98(2) yes . .
Cl17 Cl16 C37 149.1(18) yes . .
Ru1 O1 C1 119.2(4) yes . .
Ru1 O2 C1 118.7(5) yes 2_656 .
Ru1 O3 C8 118.5(5) yes . .
Ru1 O4 C8 120.0(5) yes 2_656 .
Ru2 O5 C15 117.8(5) yes . .
Ru2 O6 C15 118.8(4) yes 2_667 .
Ru2 O7 C22 119.3(5) yes . .
Ru2 O8 C22 117.9(5) yes 2_667 .
Ru1 N1 C29 173.2(7) yes . .
Ru2 N2 C31 163.2(6) yes . .
O1 C1 O2 123.2(7) yes . .
O1 C1 C2 118.5(6) yes . .
O2 C1 C2 118.2(7) yes . .
C1 C2 C3 124.3(7) yes . .
C1 C2 C7 114.0(6) yes . .
C3 C2 C7 121.6(7) yes . .
Cl1 C3 C2 122.6(6) yes . .
Cl1 C3 C4 118.8(5) yes . .
C2 C3 C4 118.5(8) yes . .
Cl2 C4 C3 120.8(7) yes . .
Cl2 C4 C5 117.2(6) yes . .
C3 C4 C5 122.0(7) yes . .
C4 C5 C6 118.1(8) yes . .
Cl3 C6 C5 118.4(7) yes . .
Cl3 C6 C7 120.0(6) yes . .
C5 C6 C7 121.6(9) yes . .
C2 C7 C6 118.2(6) yes . .
O3 C8 O4 122.3(7) yes . .
O3 C8 C9 116.6(7) yes . .
O4 C8 C9 121.1(7) yes . .
C8 C9 C10 123.3(8) yes . .
C8 C9 C14 116.4(6) yes . .
C10 C9 C14 120.1(7) yes . .
Cl4 C10 C9 123.0(7) yes . .
Cl4 C10 C11 118.9(6) yes . .
C9 C10 C11 118.0(7) yes . .
Cl5 C11 C10 119.4(7) yes . .
Cl5 C11 C12 118.6(6) yes . .
C10 C11 C12 122.0(7) yes . .
C11 C12 C13 119.6(7) yes . .
Cl6 C13 C12 120.6(7) yes . .
Cl6 C13 C14 119.5(6) yes . .
C12 C13 C14 119.9(8) yes . .
C9 C14 C13 120.4(6) yes . .
O5 C15 O6 124.2(7) yes . .
O5 C15 C16 117.5(8) yes . .
O6 C15 C16 118.2(7) yes . .
C15 C16 C17 124.4(9) yes . .
C15 C16 C21 115.0(8) yes . .
C17 C16 C21 120.6(8) yes . .
Cl7 C17 C16 121.8(7) yes . .
Cl7 C17 C18 118.5(8) yes . .
C16 C17 C18 119.7(11) yes . .
Cl8 C18 C17 121.0(10) yes . .
Cl8 C18 C19 118.7(7) yes . .
C17 C18 C19 120.4(10) yes . .
C18 C19 C20 119.3(10) yes . .
Cl9 C20 C19 120.1(9) yes . .
Cl9 C20 C21 117.5(9) yes . .
C19 C20 C21 122.2(13) yes . .
C16 C21 C20 117.6(10) yes . .
O7 C22 O8 123.6(7) yes . .
O7 C22 C23 117.2(7) yes . .
O8 C22 C23 119.2(7) yes . .
C22 C23 C24 125.6(9) yes . .
C22 C23 C28 114.7(8) yes . .
C24 C23 C28 119.6(10) yes . .
Cl10 C24 C23 123.3(8) yes . .
Cl10 C24 C25 118.2(8) yes . .
C23 C24 C25 118.5(10) yes . .
Cl11 C25 C24 119.7(9) yes . .
Cl11 C25 C26 119.8(9) yes . .
C24 C25 C26 120.5(10) yes . .
C25 C26 C27 122.3(12) yes . .
Cl12 C27 C26 122.2(11) yes . .
Cl12 C27 C28 118.0(10) yes . .
C26 C27 C28 119.8(11) yes . .
C23 C28 C27 119.3(10) yes . .
N1 C29 C30 175.4(7) yes . .
C29 C30 C31 113.7(6) yes . .
C29 C30 C32 125.2(6) yes . .
C31 C30 C32 121.1(6) yes . .
N2 C31 C30 179.9(7) yes . .
C30 C32 C33 125.0(6) yes . .
C30 C32 C35 116.5(6) yes . .
C33 C32 C35 118.5(7) yes . .
C32 C33 C34 123.0(7) yes . .
C32 C33 C35 119.0(6) yes . 2_657
C34 C33 C35 118.0(7) yes . 2_657
C32 C35 C33 122.5(7) yes . 2_657
Cl13 C36 Cl14 112.2(5) yes . .
Cl15 C37 Cl16 124(3) yes . .
Cl15 C37 C38 124(3) yes . .
Cl16 C37 C38 0.0(8) yes . .
Cl18 C38 Cl17 103.6(13) yes . .
Cl18 C38 C37 98(2) yes . .
Cl17 C38 C37 149.1(18) yes . .
C4 C5 H5 120.961 no . .
C6 C5 H5 120.957 no . .
C2 C7 H7 120.886 no . .
C6 C7 H7 120.891 no . .
C11 C12 H12 120.226 no . .
C13 C12 H12 120.207 no . .
C9 C14 H14 119.811 no . .
C13 C14 H14 119.817 no . .
C18 C19 H19 120.337 no . .
C20 C19 H19 120.351 no . .
C16 C21 H21 121.196 no . .
C20 C21 H21 121.194 no . .
C25 C26 H26 118.855 no . .
C27 C26 H26 118.862 no . .
C23 C28 H28 120.358 no . .
C27 C28 H28 120.363 no . .
C33 C34 H35A 109.469 no . .
C33 C34 H35B 109.470 no . .
C33 C34 H35C 109.466 no . .
H35A C34 H35B 109.474 no . .
H35A C34 H35C 109.476 no . .
H35B C34 H35C 109.472 no . .
C32 C35 H34 118.763 no . .
C33 C35 H34 118.742 no 2_657 .
Cl13 C36 H36A 109.171 no . .
Cl13 C36 H36B 109.168 no . .
Cl14 C36 H36A 109.178 no . .
Cl14 C36 H36B 109.172 no . .
H36A C36 H36B 107.882 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Ru1 Ru1 2.2826(8) yes 2_656
Ru1 O1 2.023(5) yes .
Ru1 O2 2.017(5) yes 2_656
Ru1 O3 2.019(5) yes .
Ru1 O4 2.005(5) yes 2_656
Ru1 N1 2.207(6) yes .
Ru2 Ru2 2.2767(8) yes 2_667
Ru2 O5 2.050(5) yes .
Ru2 O6 2.050(5) yes 2_667
Ru2 O7 2.059(6) yes .
Ru2 O8 2.059(6) yes 2_667
Ru2 N2 2.248(7) yes .
Cl1 C3 1.705(9) yes .
Cl2 C4 1.711(8) yes .
Cl3 C6 1.720(10) yes .
Cl4 C10 1.701(8) yes .
Cl5 C11 1.722(8) yes .
Cl6 C13 1.715(10) yes .
Cl7 C17 1.747(12) yes .
Cl8 C18 1.702(11) yes .
Cl9 C20 1.741(15) yes .
Cl10 C24 1.687(12) yes .
Cl11 C25 1.712(11) yes .
Cl12 C27 1.685(13) yes .
Cl13 C36 1.754(15) yes .
Cl14 C36 1.790(14) yes .
Cl15 C37 1.51(5) yes .
Cl18 Cl16 1.58(3) yes .
Cl18 C38 1.58(3) yes .
Cl17 Cl16 2.03(2) yes .
Cl17 C38 2.03(2) yes .
Cl16 C37 1.77(6) yes .
O1 C1 1.284(10) yes .
O2 C1 1.267(8) yes .
O3 C8 1.290(9) yes .
O4 C8 1.263(9) yes .
O5 C15 1.266(9) yes .
O6 C15 1.271(11) yes .
O7 C22 1.259(10) yes .
O8 C22 1.276(10) yes .
N1 C29 1.141(9) yes .
N2 C31 1.162(10) yes .
C1 C2 1.498(11) yes .
C2 C3 1.387(9) yes .
C2 C7 1.416(12) yes .
C3 C4 1.399(12) yes .
C4 C5 1.381(14) yes .
C5 C6 1.427(11) yes .
C6 C7 1.376(12) yes .
C8 C9 1.476(10) yes .
C9 C10 1.418(10) yes .
C9 C14 1.400(12) yes .
C10 C11 1.421(12) yes .
C11 C12 1.382(13) yes .
C12 C13 1.399(11) yes .
C13 C14 1.415(11) yes .
C15 C16 1.502(11) yes .
C16 C17 1.377(13) yes .
C16 C21 1.397(17) yes .
C17 C18 1.401(12) yes .
C18 C19 1.38(2) yes .
C19 C20 1.352(18) yes .
C20 C21 1.412(13) yes .
C22 C23 1.503(12) yes .
C23 C24 1.406(13) yes .
C23 C28 1.419(13) yes .
C24 C25 1.435(16) yes .
C25 C26 1.340(17) yes .
C26 C27 1.373(18) yes .
C27 C28 1.410(18) yes .
C29 C30 1.407(9) yes .
C30 C31 1.398(10) yes .
C30 C32 1.428(10) yes .
C32 C33 1.419(10) yes .
C32 C35 1.444(9) yes .
C33 C34 1.506(10) yes .
C33 C35 1.370(11) yes 2_657
C37 C38 1.77(6) yes .
C5 H5 0.950 no .
C7 H7 0.950 no .
C12 H12 0.950 no .
C14 H14 0.950 no .
C19 H19 0.950 no .
C21 H21 0.950 no .
C26 H26 0.950 no .
C28 H28 0.950 no .
C34 H35A 0.980 no .
C34 H35B 0.980 no .
C34 H35C 0.980 no .
C35 H34 0.950 no .
C36 H36A 0.990 no .
C36 H36B 0.990 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Cl1 Cl2 3.099(3) no .
Cl1 Cl12 3.427(5) no 2_657
Cl1 O1 2.889(5) no .
Cl1 C1 3.158(7) no .
Cl4 Cl5 3.091(3) no .
Cl4 O4 2.854(5) no .
Cl4 C8 3.161(7) no .
Cl6 C22 3.542(8) no 2_657
Cl6 C23 3.502(9) no 2_657
Cl7 Cl8 3.111(4) no .
Cl7 O6 2.925(6) no .
Cl7 C15 3.155(8) no .
Cl10 Cl11 3.082(5) no .
Cl10 O8 2.911(6) no .
Cl10 C22 3.215(7) no .
Cl12 O1 3.416(7) no 2_657
Cl12 C3 3.487(9) no 2_657
Cl15 Cl18 3.32(3) no .
O1 O3 3.598(7) no 2_656
O1 C3 2.949(9) no .
O1 C7 3.559(10) no .
O1 C8 3.559(8) no .
O1 C8 3.422(10) no 2_656
O2 C7 2.749(10) no .
O2 C8 3.561(9) no .
O2 C8 3.441(10) no 2_656
O3 C1 3.544(9) no .
O3 C1 3.449(10) no 2_656
O3 C14 2.703(9) no .
O4 C1 3.495(8) no .
O4 C1 3.480(10) no 2_656
O4 C10 2.941(9) no .
O4 C14 3.590(9) no .
O5 C17 3.581(10) no .
O5 C21 2.775(10) no .
O5 C22 3.474(10) no 2_667
O6 C17 2.967(10) no .
O6 C21 3.526(13) no .
O6 C22 3.593(9) no .
O6 C22 3.466(8) no 2_667
O7 C15 3.548(9) no .
O7 C15 3.503(10) no 2_667
O7 C28 2.725(13) no .
O8 C15 3.585(10) no .
O8 C15 3.490(8) no 2_667
O8 C24 2.971(12) no .
O8 C28 3.594(12) no .
N1 C31 3.327(9) no .
N1 C32 3.593(9) no .
N1 C34 3.308(10) no .
N2 C29 3.381(9) no .
N2 C32 3.515(10) no .
N2 C35 3.516(10) no .
C2 C5 2.793(12) no .
C3 C6 2.795(13) no .
C4 C7 2.798(10) no .
C9 C12 2.820(11) no .
C10 C13 2.826(12) no .
C11 C14 2.787(10) no .
C13 C24 3.534(14) no 2_657
C14 C24 3.558(15) no 2_657
C14 C25 3.381(14) no 2_657
C16 C19 2.784(13) no .
C17 C20 2.754(18) no .
C18 C21 2.784(15) no .
C23 C26 2.788(16) no .
C24 C27 2.803(17) no .
C25 C28 2.792(15) no .
C29 C33 3.062(10) no .
C29 C34 2.889(11) no .
C30 C34 3.061(10) no .
C31 C35 2.801(11) no .
C32 C32 2.834(10) no 2_657
C33 C33 2.859(10) no 2_657
C35 C35 2.772(11) no 2_657
Cl1 Cl8 3.341(5) no 2_767
Cl2 C29 3.378(7) no 1_655
Cl2 C30 3.457(7) no 1_655
Cl3 C8 3.557(8) no 1_655
Cl3 C9 3.316(9) no 1_655
Cl3 C10 3.479(10) no 1_655
Cl4 C19 3.527(12) no 1_444
Cl8 Cl1 3.341(5) no 2_767
Cl8 Cl18 3.48(3) no 2_767
Cl8 C30 3.444(7) no 2_767
Cl8 C31 3.312(8) no 2_767
Cl9 Cl18 3.53(2) no .
Cl9 Cl17 3.375(19) no .
Cl9 O8 3.593(6) no 1_655
Cl9 C22 3.487(9) no 1_655
Cl9 C23 3.230(10) no 1_655
Cl9 C24 3.556(11) no 1_655
Cl9 C28 3.483(12) no 1_655
Cl10 Cl14 3.439(5) no 2_667
Cl10 C36 3.563(13) no 2_667
Cl14 Cl10 3.439(5) no 2_667
Cl18 Cl8 3.48(3) no 2_767
Cl18 Cl9 3.53(2) no .
Cl18 C21 3.50(3) no .
Cl18 C35 3.58(2) no .
Cl17 Cl9 3.375(19) no .
Cl17 C5 3.36(2) no 2_757
Cl17 C6 3.58(2) no 2_757
O2 C5 3.229(10) no 2_756
O5 C19 3.166(14) no 2_767
O5 C20 3.574(12) no 2_767
O6 C36 3.027(11) no 2_667
O8 Cl9 3.593(6) no 1_455
N2 C36 3.458(14) no .
C2 C6 3.406(12) no 2_756
C5 Cl17 3.36(2) no 2_757
C5 O2 3.229(10) no 2_756
C6 Cl17 3.58(2) no 2_757
C6 C2 3.406(12) no 2_756
C6 C7 3.529(12) no 2_756
C7 C6 3.529(12) no 2_756
C7 C7 3.540(11) no 2_756
C8 Cl3 3.557(8) no 1_455
C9 Cl3 3.316(9) no 1_455
C10 Cl3 3.479(10) no 1_455
C16 C20 3.526(13) no 2_767
C19 Cl4 3.527(12) no 1_666
C19 O5 3.166(14) no 2_767
C20 O5 3.574(12) no 2_767
C20 C16 3.526(13) no 2_767
C21 Cl18 3.50(3) no .
C22 Cl9 3.487(9) no 1_455
C23 Cl9 3.230(10) no 1_455
C24 Cl9 3.556(11) no 1_455
C28 Cl9 3.483(12) no 1_455
C29 Cl2 3.378(7) no 1_455
C30 Cl2 3.457(7) no 1_455
C30 Cl8 3.444(7) no 2_767
C31 Cl8 3.312(8) no 2_767
C35 Cl18 3.58(2) no .
C36 Cl10 3.563(13) no 2_667
C36 O6 3.027(11) no 2_667
C36 N2 3.458(14) no .
Cl2 H5 2.7452 no .
Cl3 H5 2.8219 no .
Cl3 H7 2.8064 no .
Cl5 H12 2.7728 no .
Cl6 H12 2.8277 no .
Cl6 H14 2.8132 no .
Cl6 H21 3.4237 no 2_657
Cl6 H35C 3.5022 no .
Cl8 H19 2.7633 no .
Cl9 H19 2.7912 no .
Cl9 H21 2.8053 no .
Cl11 H26 2.7290 no .
Cl12 H26 2.7930 no .
Cl12 H28 2.7632 no .
Cl12 H35A 2.8799 no 2_657
O1 H26 3.3060 no 2_657
O2 H7 2.4516 no .
O3 H14 2.3803 no .
O3 H35A 3.2796 no .
O3 H35B 3.5870 no .
O5 H21 2.5073 no .
O7 H28 2.4090 no .
O7 H34 3.1898 no .
N1 H35A 2.8105 no .
N1 H35B 3.0194 no .
N2 H34 2.8649 no .
C1 H7 2.5743 no .
C1 H26 3.1049 no 2_657
C2 H26 3.0016 no 2_657
C3 H5 3.2900 no .
C3 H7 3.3028 no .
C5 H7 3.3080 no .
C7 H5 3.3014 no .
C7 H26 3.0522 no 2_657
C8 H14 2.5781 no .
C10 H12 3.3063 no .
C10 H14 3.2986 no .
C12 H14 3.2910 no .
C14 H12 3.2951 no .
C15 H21 2.5834 no .
C17 H19 3.2759 no .
C17 H21 3.2712 no .
C19 H21 3.2735 no .
C21 H19 3.2769 no .
C22 H28 2.5871 no .
C24 H14 3.5012 no 2_657
C24 H26 3.2653 no .
C24 H28 3.3019 no .
C25 H14 3.3207 no 2_657
C26 H14 3.3423 no 2_657
C26 H28 3.2658 no .
C27 H14 3.4834 no 2_657
C27 H35A 3.0808 no 2_657
C28 H26 3.2617 no .
C28 H35A 3.2722 no 2_657
C28 H35C 3.1585 no 2_657
C29 H35A 2.5904 no .
C29 H35B 2.6764 no .
C30 H34 2.5773 no .
C30 H35A 3.0613 no .
C30 H35B 2.9893 no .
C31 H34 2.4251 no .
C32 H34 3.2590 no 2_657
C32 H35A 2.8481 no .
C32 H35B 2.7969 no .
C32 H35C 3.3547 no .
C33 H34 3.3118 no .
C34 H14 3.0928 no .
C34 H28 3.4421 no 2_657
C34 H34 2.5832 no 2_657
C35 H28 3.5569 no .
C35 H35A 3.0763 no 2_657
C35 H35B 3.1086 no 2_657
C35 H35C 2.4927 no 2_657
H7 H26 3.1293 no 2_657
H14 H35A 2.9002 no .
H14 H35B 3.0900 no .
H14 H35C 2.7694 no .
H28 H34 3.0622 no .
H28 H35A 3.2123 no 2_657
H28 H35C 2.9936 no 2_657
H34 H35A 3.2058 no 2_657
H34 H35B 3.2879 no 2_657
H34 H35C 2.2377 no 2_657
Ru2 H36B 3.4178 no .
Cl2 H35B 3.3211 no 1_655
Cl2 H36A 3.0375 no 1_655
Cl4 H19 3.2681 no 1_444
Cl5 H12 3.3466 no 2_546
Cl6 H36B 3.4621 no 1_545
Cl7 H36A 3.2134 no 2_667
Cl10 H36B 2.8953 no 2_667
Cl13 H12 2.9829 no 1_565
Cl14 H7 2.9476 no 2_656
Cl18 H21 2.6144 no .
Cl18 H34 3.2419 no .
Cl18 H35B 3.5043 no 2_657
Cl18 H35C 3.1761 no 2_657
Cl17 H5 3.3357 no 2_757
Cl16 H35B 3.0541 no 2_657
Cl16 H35C 3.4648 no 2_657
O2 H5 2.9667 no 2_756
O3 H5 3.0683 no 1_455
O5 H19 2.8767 no 2_767
O6 H36A 2.6242 no 2_667
O6 H36B 2.6159 no 2_667
O8 H19 3.0911 no 1_455
O8 H36B 2.6969 no 2_667
N1 H5 3.3347 no 1_455
N2 H19 3.2092 no 2_767
N2 H36A 2.9496 no .
N2 H36B 3.2406 no .
C4 H7 3.4733 no 2_756
C5 H7 3.5129 no 2_756
C5 H35B 3.5078 no 1_655
C15 H36A 3.5896 no 2_667
C15 H36B 3.4180 no 2_667
C18 H21 3.4903 no 2_767
C19 H21 3.5703 no 2_767
C22 H36B 3.5255 no 2_667
C31 H36A 3.2300 no .
C38 H35B 3.0541 no 2_657
C38 H35C 3.4648 no 2_657
H5 Cl17 3.3357 no 2_757
H5 O2 2.9667 no 2_756
H5 O3 3.0683 no 1_655
H5 N1 3.3347 no 1_655
H5 H14 3.5539 no 1_655
H5 H35B 2.7296 no 1_655
H7 Cl14 2.9476 no 2_656
H7 C4 3.4733 no 2_756
H7 C5 3.5129 no 2_756
H12 Cl5 3.3466 no 2_546
H12 Cl13 2.9829 no 1_545
H14 H5 3.5539 no 1_455
H19 Cl4 3.2681 no 1_666
H19 O5 2.8767 no 2_767
H19 O8 3.0911 no 1_655
H19 N2 3.2092 no 2_767
H21 Cl18 2.6144 no .
H21 C18 3.4903 no 2_767
H21 C19 3.5703 no 2_767
H34 Cl18 3.2419 no .
H35B Cl2 3.3211 no 1_455
H35B Cl18 3.5043 no 2_657
H35B Cl16 3.0541 no 2_657
H35B C5 3.5078 no 1_455
H35B C38 3.0541 no 2_657
H35B H5 2.7296 no 1_455
H35C Cl18 3.1761 no 2_657
H35C Cl16 3.4648 no 2_657
H35C C38 3.4648 no 2_657
H36A Cl2 3.0375 no 1_455
H36A Cl7 3.2134 no 2_667
H36A O6 2.6242 no 2_667
H36A N2 2.9496 no .
H36A C15 3.5896 no 2_667
H36A C31 3.2300 no .
H36B Ru2 3.4178 no .
H36B Cl6 3.4621 no 1_565
H36B Cl10 2.8953 no 2_667
H36B O6 2.6159 no 2_667
H36B O8 2.6969 no 2_667
H36B N2 3.2406 no .
H36B C15 3.4180 no 2_667
H36B C22 3.5255 no 2_667
