#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:50:46 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179939 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/34/7023418.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_7023418
loop_
_publ_author_name
'Arikawa, Yasuhiro'
'Ikeda, Ayumi'
'Matsumoto, Naoki'
'Umakoshi, Keisuke'
_publ_section_title
;
 Reactivity of a nitrosyl ligand on dinuclear ruthenium
 hydrotris(pyrazolyl)borato complexes toward a NO molecule.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11626
_journal_page_last               11631
_journal_paper_doi               10.1039/c3dt51319j
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C23 H29.67 B2 Cl1.67 N15 O2.33 Ru2'
_chemical_formula_sum            'C23 H29.67 B2 Cl1.67 N15 O2.33 Ru2'
_chemical_formula_weight         836.50
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            6
_cell_length_a                   19.3345(5)
_cell_length_b                   19.3345(5)
_cell_length_c                   14.6049(4)
_cell_measurement_reflns_used    16401
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.04
_cell_volume                     4728.2(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0197
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30479
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.152
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            darkbrown
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2506.20
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.470
_refine_diff_density_min         -0.680
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3746
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0393P)²+8.1168P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0720
_reflns_number_gt                3504
_reflns_number_total             3746
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c3dt51319j.txt
_cod_data_source_block           1013a
_cod_original_cell_volume        4728.2(3)
_cod_database_code               7023418
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 +X-Y,+X,1/2+Z
3 -Y,+X-Y,+Z
4 -X,-Y,1/2+Z
5 -X+Y,-X,+Z
6 +Y,-X+Y,1/2+Z
7 -X,-Y,-Z
8 -X+Y,-X,1/2-Z
9 +Y,-X+Y,-Z
10 +X,+Y,1/2-Z
11 +X-Y,+X,-Z
12 -Y,+X-Y,1/2-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ru1 Ru 0.324707(9) 0.361296(9) 0.150542(10) 0.00809(7) Uani 1.0 12 d .
Cl1 Cl 0.31283(4) 0.25294(4) 0.2500 0.01201(14) Uani 1.0 6 d .
Cl2 Cl -0.03576(8) 0.06214(8) 0.2500 0.0320(3) Uani 0.6700 6 d .
O1 O 0.24254(14) 0.42869(14) 0.2500 0.0185(5) Uani 1.0 6 d .
O2 O 0.23353(17) 0.48224(17) -0.2500 0.0345(7) Uani 1.0 6 d .
O3 O 0.2550(5) 0.5867(5) 0.2500 0.0276(17) Uani 0.3300 6 d .
N1 N 0.28148(14) 0.39548(15) 0.2500 0.0115(5) Uani 1.0 6 d .
N2 N 0.33859(10) 0.45425(10) 0.07169(12) 0.0115(4) Uani 1.0 12 d .
N3 N 0.31523(10) 0.44218(10) -0.01785(12) 0.0122(4) Uani 1.0 12 d .
N4 N 0.37069(10) 0.33016(10) 0.03706(12) 0.0110(4) Uani 1.0 12 d .
N5 N 0.34234(10) 0.33092(10) -0.04840(12) 0.0124(4) Uani 1.0 12 d .
N6 N 0.21336(10) 0.29000(10) 0.08837(12) 0.0115(4) Uani 1.0 12 d .
N7 N 0.20571(10) 0.30095(10) -0.00285(12) 0.0122(4) Uani 1.0 12 d .
N8 N 0.43645(10) 0.43170(10) 0.20363(11) 0.0107(4) Uani 1.0 12 d .
C1 C 0.37044(12) 0.53234(12) 0.08883(15) 0.0143(4) Uani 1.0 12 d .
C2 C 0.36711(13) 0.57142(12) 0.00984(16) 0.0160(4) Uani 1.0 12 d .
C3 C 0.33203(12) 0.51223(13) -0.05618(15) 0.0145(4) Uani 1.0 12 d .
C4 C 0.42239(12) 0.30355(12) 0.02763(14) 0.0133(4) Uani 1.0 12 d .
C5 C 0.42731(13) 0.28603(13) -0.06459(15) 0.0164(5) Uani 1.0 12 d .
C6 C 0.37588(13) 0.30417(13) -0.10940(15) 0.0161(4) Uani 1.0 12 d .
C7 C 0.14113(13) 0.23409(13) 0.11682(15) 0.0173(5) Uani 1.0 12 d .
C8 C 0.08603(13) 0.20872(14) 0.04526(16) 0.0189(5) Uani 1.0 12 d .
C9 C 0.12939(12) 0.25270(12) -0.02946(15) 0.0153(4) Uani 1.0 12 d .
C10 C 0.51056(12) 0.48403(12) 0.17402(15) 0.0146(4) Uani 1.0 12 d .
C11 C 0.55988(18) 0.51840(19) 0.2500 0.0169(6) Uani 1.0 6 d .
C12 C 0.0000 0.0000 0.2094(8) 0.042(3) Uani 0.5000 4 d .
C13 C 0.0000 0.0000 0.109(3) 0.157(14) Uani 0.5000 4 d .
C14 C 0.2233(3) 0.5520(3) -0.2500 0.0442(13) Uani 1.0 6 d .
C15 C 0.3333 0.6667 0.2500 0.048(2) Uani 1.0000 2 d .
B1 B 0.27973(14) 0.35763(13) -0.05986(16) 0.0132(5) Uani 1.0 12 d .
H1 H 0.2656 0.3574 -0.1258 0.0159 Uiso 1.0 12 calc R
H2 H 0.3920 0.5574 0.1460 0.0172 Uiso 1.0 12 calc R
H3 H 0.3851 0.6267 0.0029 0.0192 Uiso 1.0 12 calc R
H4 H 0.3216 0.5198 -0.1179 0.0174 Uiso 1.0 12 calc R
H5 H 0.4515 0.2974 0.0763 0.0159 Uiso 1.0 12 calc R
H6 H 0.4591 0.2661 -0.0903 0.0197 Uiso 1.0 12 calc R
H7 H 0.3656 0.2987 -0.1734 0.0194 Uiso 1.0 12 calc R
H8 H 0.1289 0.2142 0.1777 0.0208 Uiso 1.0 12 calc R
H9 H 0.0309 0.1698 0.0475 0.0227 Uiso 1.0 12 calc R
H10 H 0.1090 0.2496 -0.0894 0.0184 Uiso 1.0 12 calc R
H11 H 0.5266 0.4956 0.1118 0.0175 Uiso 1.0 12 calc R
H12 H 0.6152 0.5570 0.2500 0.0202 Uiso 1.0 6 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
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(1992, 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 Cl1 53.875(13) yes 10_555 .
Ru1 Ru1 N1 41.81(8) yes 10_555 .
Ru1 Ru1 N2 124.44(6) yes 10_555 .
Ru1 Ru1 N4 141.91(6) yes 10_555 .
Ru1 Ru1 N6 115.68(5) yes 10_555 .
Ru1 Ru1 N8 67.72(5) yes 10_555 .
Cl1 Ru1 N1 88.60(8) yes . .
Cl1 Ru1 N2 177.53(5) yes . .
Cl1 Ru1 N4 95.40(6) yes . .
Cl1 Ru1 N6 93.89(6) yes . .
Cl1 Ru1 N8 87.75(6) yes . .
N1 Ru1 N2 90.68(10) yes . .
N1 Ru1 N4 175.96(10) yes . .
N1 Ru1 N6 94.15(9) yes . .
N1 Ru1 N8 88.92(9) yes . .
N2 Ru1 N4 85.35(8) yes . .
N2 Ru1 N6 88.52(7) yes . .
N2 Ru1 N8 89.87(7) yes . .
N4 Ru1 N6 84.99(7) yes . .
N4 Ru1 N8 91.84(7) yes . .
N6 Ru1 N8 176.55(7) yes . .
Ru1 Cl1 Ru1 72.25(3) yes . 10_555
C12 Cl2 C12 39.3(5) yes . 8_555
Ru1 N1 Ru1 96.38(15) yes . 10_555
Ru1 N1 O1 131.80(8) yes . .
Ru1 N1 O1 131.80(8) yes 10_555 .
Ru1 N2 N3 120.31(14) yes . .
Ru1 N2 C1 132.31(15) yes . .
N3 N2 C1 107.36(19) yes . .
N2 N3 C3 109.48(17) yes . .
N2 N3 B1 119.62(19) yes . .
C3 N3 B1 130.83(18) yes . .
Ru1 N4 N5 119.14(17) yes . .
Ru1 N4 C4 133.86(15) yes . .
N5 N4 C4 106.88(19) yes . .
N4 N5 C6 109.1(3) yes . .
N4 N5 B1 119.23(19) yes . .
C6 N5 B1 131.65(19) yes . .
Ru1 N6 N7 118.36(11) yes . .
Ru1 N6 C7 135.44(15) yes . .
N7 N6 C7 106.14(16) yes . .
N6 N7 C9 109.80(16) yes . .
N6 N7 B1 120.15(16) yes . .
C9 N7 B1 129.91(18) yes . .
Ru1 N8 N8 112.28(12) yes . 10_555
Ru1 N8 C10 138.72(15) yes . .
N8 N8 C10 108.73(16) yes 10_555 .
N2 C1 C2 109.62(19) yes . .
C1 C2 C3 105.3(2) yes . .
N3 C3 C2 108.3(2) yes . .
N4 C4 C5 110.2(3) yes . .
C4 C5 C6 104.5(3) yes . .
N5 C6 C5 109.4(2) yes . .
N6 C7 C8 110.94(19) yes . .
C7 C8 C9 104.72(18) yes . .
N7 C9 C8 108.4(2) yes . .
N8 C10 C11 108.62(19) yes . .
C10 C11 C10 105.3(2) yes . 10_555
Cl2 C12 Cl2 109.3(4) yes . 3_555
Cl2 C12 Cl2 109.3(4) yes . 5_555
Cl2 C12 C12 70.3(4) yes . 8_555
Cl2 C12 C13 109.7(4) yes . .
Cl2 C12 Cl2 109.3(4) yes 3_555 5_555
Cl2 C12 C12 70.3(4) yes 3_555 8_555
Cl2 C12 C13 109.7(4) yes 3_555 .
Cl2 C12 C12 70.3(4) yes 5_555 8_555
Cl2 C12 C13 109.7(4) yes 5_555 .
C12 C12 C13 180.000 yes 8_555 .
O3 C15 O3 120.0(7) yes . 3_665
O3 C15 O3 120.0(7) yes . 5_565
O3 C15 O3 120.0(7) yes 3_665 5_565
N3 B1 N5 107.59(17) yes . .
N3 B1 N7 107.49(19) yes . .
N5 B1 N7 107.95(19) yes . .
N2 C1 H2 125.194 no . .
C2 C1 H2 125.187 no . .
C1 C2 H3 127.361 no . .
C3 C2 H3 127.366 no . .
N3 C3 H4 125.865 no . .
C2 C3 H4 125.868 no . .
N4 C4 H5 124.909 no . .
C5 C4 H5 124.926 no . .
C4 C5 H6 127.751 no . .
C6 C5 H6 127.750 no . .
N5 C6 H7 125.314 no . .
C5 C6 H7 125.330 no . .
N6 C7 H8 124.520 no . .
C8 C7 H8 124.539 no . .
C7 C8 H9 127.636 no . .
C9 C8 H9 127.649 no . .
N7 C9 H10 125.799 no . .
C8 C9 H10 125.805 no . .
N8 C10 H11 125.692 no . .
C11 C10 H11 125.687 no . .
C10 C11 H12 127.350 no . .
C10 C11 H12 127.350 no 10_555 .
N3 B1 H1 111.211 no . .
N5 B1 H1 111.210 no . .
N7 B1 H1 111.209 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 2.9051(3) yes 10_555
Ru1 Cl1 2.4639(7) yes .
Ru1 N1 1.949(3) yes .
Ru1 N2 2.036(2) yes .
Ru1 N4 2.106(2) yes .
Ru1 N6 2.0957(16) yes .
Ru1 N8 2.0447(16) yes .
Cl2 C12 1.762(5) yes .
Cl2 C12 1.762(5) yes 8_555
O1 N1 1.209(5) yes .
O2 C14 1.458(8) yes .
O3 C15 1.531(7) yes .
N2 N3 1.365(3) yes .
N2 C1 1.339(3) yes .
N3 C3 1.347(4) yes .
N3 B1 1.549(3) yes .
N4 N5 1.366(3) yes .
N4 C4 1.341(4) yes .
N5 C6 1.348(4) yes .
N5 B1 1.544(4) yes .
N6 N7 1.369(3) yes .
N6 C7 1.335(3) yes .
N7 C9 1.350(3) yes .
N7 B1 1.541(3) yes .
N8 N8 1.354(3) yes 10_555
N8 C10 1.347(3) yes .
C1 C2 1.398(4) yes .
C2 C3 1.387(3) yes .
C4 C5 1.404(3) yes .
C5 C6 1.374(4) yes .
C7 C8 1.395(4) yes .
C8 C9 1.380(3) yes .
C10 C11 1.396(3) yes .
C12 C12 1.186(17) yes 8_555
C12 C13 1.47(5) yes .
C1 H2 0.950 no .
C2 H3 0.950 no .
C3 H4 0.950 no .
C4 H5 0.950 no .
C5 H6 0.950 no .
C6 H7 0.950 no .
C7 H8 0.950 no .
C8 H9 0.950 no .
C9 H10 0.950 no .
C10 H11 0.950 no .
C11 H12 0.950 no .
B1 H1 1.000 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
Ru1 B1 3.185(3) no .
Cl1 N4 3.3885(18) no 10_555
Cl1 N6 3.341(3) no 10_555
Cl1 N8 3.1394(16) no 10_555
Cl2 C13 2.64(4) no 8_555
O1 N2 3.091(3) no .
O1 N2 3.091(3) no 10_555
O1 N6 3.401(3) no .
O1 N6 3.401(3) no 10_555
O1 C1 3.274(3) no .
O1 C1 3.274(3) no 10_555
N1 N2 2.8351(19) no 10_555
N1 N6 2.963(3) no 10_555
N1 N8 2.798(4) no 10_555
N1 C1 3.309(3) no .
N1 C1 3.309(3) no 10_555
N1 C7 3.524(3) no .
N1 C7 3.524(3) no 10_555
N2 N5 2.990(3) no .
N2 N7 2.993(2) no .
N2 C10 3.421(3) no .
N3 N4 2.968(4) no .
N3 N6 3.025(3) no .
N4 N7 3.005(3) no .
N4 C10 3.481(3) no .
N5 N6 2.977(3) no .
N8 C1 3.273(4) no .
N8 C4 3.485(3) no .
C1 C10 3.506(4) no .
Cl1 O2 3.317(3) no 6_555
O1 O3 2.942(11) no .
O1 C5 3.334(3) no 2_555
O1 C5 3.334(3) no 11_555
O1 C6 3.577(4) no 2_555
O1 C6 3.577(4) no 11_555
O2 Cl1 3.317(3) no 2_554
O2 C3 3.297(3) no .
O2 C3 3.297(3) no 10_554
O3 O1 2.942(11) no .
O3 C1 3.310(9) no 5_565
O3 C1 3.310(9) no 8_565
N2 C5 3.584(4) no 11_555
N3 C5 3.446(4) no 11_555
N4 C9 3.477(4) no 9_555
N5 C8 3.533(4) no 9_555
N6 C5 3.579(3) no 11_555
N7 C4 3.523(3) no 11_555
N7 C5 3.396(3) no 11_555
N7 C8 3.531(4) no 9_555
C1 O3 3.310(9) no 3_665
C2 C4 3.587(3) no 7_665
C3 O2 3.297(3) no .
C3 C10 3.466(4) no 7_665
C4 N7 3.523(3) no 9_555
C4 C2 3.587(3) no 7_665
C4 C9 3.388(4) no 9_555
C5 O1 3.334(3) no 6_554
C5 N2 3.584(4) no 9_555
C5 N3 3.446(4) no 9_555
C5 N6 3.579(3) no 9_555
C5 N7 3.396(3) no 9_555
C5 C9 3.544(3) no 9_555
C6 O1 3.577(4) no 6_554
C6 C8 3.506(4) no 9_555
C8 N5 3.533(4) no 11_555
C8 N7 3.531(4) no 11_555
C8 C6 3.506(4) no 11_555
C8 C9 3.547(4) no 11_555
C9 N4 3.477(4) no 11_555
C9 C4 3.388(4) no 11_555
C9 C5 3.544(3) no 11_555
C9 C8 3.547(4) no 9_555
C10 C3 3.466(4) no 7_665
C11 C14 3.594(8) no 6_555
C13 C13 3.18(7) no 7_555
C14 C11 3.594(8) no 2_554
Ru1 H2 3.3375 no .
Ru1 H5 3.4254 no .
Ru1 H8 3.4365 no .
Ru1 H11 3.4877 no .
Cl1 H5 3.4719 no .
Cl1 H5 3.4719 no 10_555
Cl1 H8 3.4148 no .
Cl1 H8 3.4148 no 10_555
O1 H2 3.1083 no .
O1 H2 3.1083 no 10_555
N1 H2 3.1600 no .
N1 H2 3.1600 no 10_555
N1 H8 3.4293 no .
N1 H8 3.4293 no 10_555
N2 H1 3.3424 no .
N2 H3 3.1528 no .
N2 H4 3.1292 no .
N2 H11 3.3601 no .
N3 H2 3.0956 no .
N3 H3 3.1348 no .
N4 H1 3.3368 no .
N4 H6 3.1667 no .
N4 H7 3.1247 no .
N4 H11 3.2967 no .
N5 H5 3.0912 no .
N5 H6 3.1410 no .
N6 H1 3.3438 no .
N6 H9 3.1636 no .
N6 H10 3.1383 no .
N7 H8 3.0787 no .
N7 H9 3.1348 no .
N8 H2 3.0727 no .
N8 H5 3.3218 no .
N8 H11 3.1107 no 10_555
N8 H12 3.1462 no .
C1 H4 3.1356 no .
C1 H11 3.4464 no .
C3 H1 2.7925 no .
C3 H2 3.1322 no .
C4 H7 3.1192 no .
C4 H11 3.4464 no .
C6 H1 2.8039 no .
C6 H5 3.1146 no .
C7 H8 3.0200 no 10_555
C7 H10 3.1202 no .
C9 H1 2.7707 no .
C9 H8 3.1142 no .
C10 H2 3.2687 no .
C10 H5 3.4978 no .
C10 H11 3.1402 no 10_555
C11 H11 2.0972 no 10_555
B1 H4 2.9435 no .
B1 H7 2.9480 no .
B1 H10 2.9243 no .
H1 H4 2.7647 no .
H1 H7 2.7758 no .
H1 H10 2.7348 no .
H2 H2 3.0390 no 10_555
H2 H3 2.5222 no .
H2 H11 3.3995 no .
H3 H4 2.5200 no .
H5 H6 2.5292 no .
H5 H11 3.3901 no .
H6 H7 2.5054 no .
H8 H8 2.1125 no 10_555
H8 H9 2.5137 no .
H9 H10 2.5160 no .
H11 H12 2.5265 no .
Cl1 H10 3.0097 no 6_555
Cl1 H10 3.0097 no 9_555
Cl2 H8 3.2461 no .
Cl2 H8 3.3637 no 3_555
Cl2 H8 3.2461 no 10_555
Cl2 H8 3.3637 no 12_555
Cl2 H9 3.4725 no .
Cl2 H9 3.4725 no 10_555
Cl2 H10 3.5016 no 2_555
Cl2 H10 3.5016 no 11_555
O1 H6 2.6961 no 2_555
O1 H6 2.6961 no 11_555
O1 H7 3.1835 no 2_555
O1 H7 3.1835 no 11_555
O2 H1 3.3161 no .
O2 H1 3.3161 no 10_554
O2 H4 2.4326 no .
O2 H4 2.4326 no 10_554
O2 H5 2.8698 no 2_554
O2 H5 2.8698 no 11_555
O2 H12 3.3684 no 4_664
O3 H2 3.3389 no .
O3 H2 2.4888 no 5_565
O3 H2 2.4888 no 8_565
O3 H2 3.3389 no 10_555
O3 H6 3.1640 no 2_555
O3 H6 3.1640 no 11_555
N1 H6 3.4621 no 2_555
N1 H6 3.4621 no 11_555
N2 H6 2.8761 no 11_555
N2 H11 3.5198 no 7_665
N3 H5 3.3219 no 11_555
N3 H6 2.9934 no 11_555
N3 H11 3.0006 no 7_665
N4 H10 3.3050 no 9_555
N5 H9 3.5393 no 9_555
N5 H11 3.1670 no 7_665
N5 H12 3.5017 no 4_664
N6 H6 3.4828 no 11_555
N6 H9 3.2738 no 9_555
N6 H10 3.2956 no 9_555
N7 H6 3.4654 no 11_555
N7 H9 2.9233 no 9_555
C1 H6 2.9868 no 11_555
C2 H3 3.5572 no 3_665
C2 H3 2.9399 no 5_565
C2 H5 3.3796 no 7_665
C2 H6 3.4621 no 7_665
C2 H6 3.1815 no 11_555
C2 H11 3.4237 no 7_665
C3 H3 3.3483 no 5_565
C3 H5 3.0442 no 11_555
C3 H6 3.1776 no 11_555
C3 H11 2.9271 no 7_665
C3 H12 3.4942 no 4_664
C4 H3 3.2951 no 7_665
C4 H10 3.3737 no 9_555
C5 H2 3.4936 no 7_665
C5 H3 3.2710 no 7_665
C6 H7 3.1775 no 10_554
C6 H11 3.3532 no 7_665
C6 H12 3.3153 no 4_664
C7 H7 3.5856 no 11_555
C7 H9 3.2357 no 9_555
C7 H10 3.4083 no 9_555
C8 H9 2.9091 no 9_555
C9 H9 2.6901 no 9_555
C10 H4 3.3830 no 7_665
C11 H1 3.5138 no 4_665
C11 H1 3.5138 no 7_665
C11 H4 3.3481 no 4_665
C11 H4 3.3481 no 7_665
C11 H7 3.2768 no 4_665
C11 H7 3.2768 no 7_665
C13 H9 3.1591 no .
C13 H9 3.1591 no 3_555
C13 H9 3.1591 no 5_555
C14 H4 2.9852 no .
C14 H4 3.3343 no 5_565
C14 H4 3.3343 no 8_564
C14 H4 2.9852 no 10_554
C14 H5 3.0663 no 2_554
C14 H5 3.0663 no 11_555
C15 H2 3.2338 no .
C15 H2 3.2337 no 3_665
C15 H2 3.2336 no 5_565
C15 H2 3.2336 no 8_565
C15 H2 3.2338 no 10_555
C15 H2 3.2337 no 12_665
B1 H11 3.4675 no 7_665
B1 H12 3.3482 no 4_664
H1 O2 3.3161 no .
H1 C11 3.5138 no 4_664
H1 H5 3.5214 no 11_555
H1 H11 3.5843 no 7_665
H1 H12 2.7446 no 4_664
H2 O3 3.3389 no .
H2 O3 2.4888 no 3_665
H2 C5 3.4936 no 7_665
H2 C15 3.2338 no .
H2 H6 3.2822 no 7_665
H2 H6 3.4308 no 11_555
H3 C2 2.9399 no 3_665
H3 C2 3.5572 no 5_565
H3 C3 3.3483 no 3_665
H3 C4 3.2951 no 7_665
H3 C5 3.2710 no 7_665
H3 H3 2.6660 no 3_665
H3 H3 2.6660 no 5_565
H3 H4 3.4248 no 3_665
H3 H5 2.9737 no 7_665
H3 H6 2.9601 no 7_665
H4 O2 2.4326 no .
H4 C10 3.3830 no 7_665
H4 C11 3.3481 no 4_664
H4 C14 2.9852 no .
H4 C14 3.3343 no 3_665
H4 H3 3.4248 no 5_565
H4 H5 2.8867 no 11_555
H4 H11 3.0951 no 7_665
H4 H12 3.0384 no 4_664
H5 O2 2.8698 no 6_555
H5 N3 3.3219 no 9_555
H5 C2 3.3796 no 7_665
H5 C3 3.0442 no 9_555
H5 C14 3.0663 no 6_555
H5 H1 3.5214 no 9_555
H5 H3 2.9737 no 7_665
H5 H4 2.8867 no 9_555
H5 H10 3.5548 no 9_555
H6 O1 2.6961 no 6_554
H6 O3 3.1640 no 6_554
H6 N1 3.4621 no 6_554
H6 N2 2.8761 no 9_555
H6 N3 2.9934 no 9_555
H6 N6 3.4828 no 9_555
H6 N7 3.4654 no 9_555
H6 C1 2.9868 no 9_555
H6 C2 3.4621 no 7_665
H6 C2 3.1815 no 9_555
H6 C3 3.1776 no 9_555
H6 H2 3.2822 no 7_665
H6 H2 3.4308 no 9_555
H6 H3 2.9601 no 7_665
H7 O1 3.1835 no 6_554
H7 C6 3.1775 no 10_554
H7 C7 3.5856 no 9_555
H7 C11 3.2768 no 4_664
H7 H7 2.2386 no 10_554
H7 H11 3.5608 no 7_665
H7 H12 2.8530 no 4_664
H8 Cl2 3.2461 no .
H8 Cl2 3.3637 no 5_555
H8 H10 3.5293 no 9_555
H9 Cl2 3.4725 no .
H9 N5 3.5393 no 11_555
H9 N6 3.2738 no 11_555
H9 N7 2.9233 no 11_555
H9 C7 3.2357 no 11_555
H9 C8 2.9091 no 11_555
H9 C9 2.6901 no 11_555
H9 C13 3.1591 no .
H9 H9 3.3311 no 9_555
H9 H9 3.3311 no 11_555
H9 H10 2.9743 no 11_555
H10 Cl1 3.0097 no 2_554
H10 Cl2 3.5016 no 6_554
H10 N4 3.3050 no 11_555
H10 N6 3.2956 no 11_555
H10 C4 3.3737 no 11_555
H10 C7 3.4083 no 11_555
H10 H5 3.5548 no 11_555
H10 H8 3.5293 no 11_555
H10 H9 2.9743 no 9_555
H11 N2 3.5198 no 7_665
H11 N3 3.0006 no 7_665
H11 N5 3.1670 no 7_665
H11 C2 3.4237 no 7_665
H11 C3 2.9271 no 7_665
H11 C6 3.3532 no 7_665
H11 B1 3.4675 no 7_665
H11 H1 3.5843 no 7_665
H11 H4 3.0951 no 7_665
H11 H7 3.5608 no 7_665
H11 H11 3.4537 no 7_665
H12 O2 3.3684 no 4_665
H12 N5 3.5017 no 4_665
H12 N5 3.5017 no 7_665
H12 C3 3.4942 no 4_665
H12 C3 3.4942 no 7_665
H12 C6 3.3153 no 4_665
H12 C6 3.3153 no 7_665
H12 B1 3.3482 no 4_665
H12 B1 3.3482 no 7_665
H12 H1 2.7446 no 4_665
H12 H1 2.7446 no 7_665
H12 H4 3.0384 no 4_665
H12 H4 3.0384 no 7_665
H12 H7 2.8530 no 4_665
H12 H7 2.8530 no 7_665
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Ru1 Ru1 Cl1 Ru1 0.0 no 10_555 . 10_555
Cl1 Ru1 Ru1 Cl1 0.00(2) no . 10_555 .
Cl1 Ru1 Ru1 N1 -140.41(3) no . 10_555 .
Cl1 Ru1 Ru1 N2 177.78(3) no . 10_555 10_555
Cl1 Ru1 Ru1 N4 42.08(3) no . 10_555 10_555
Cl1 Ru1 Ru1 N6 -75.06(3) no . 10_555 10_555
Cl1 Ru1 Ru1 N8 104.28(3) no . 10_555 10_555
Ru1 Ru1 N1 Ru1 0.0 no 10_555 . 10_555
Ru1 Ru1 N1 O1 178.3(3) no 10_555 . .
N1 Ru1 Ru1 Cl1 140.41(9) no . 10_555 .
N1 Ru1 Ru1 N1 0.00(9) no . 10_555 .
N1 Ru1 Ru1 N2 -41.82(9) no . 10_555 10_555
N1 Ru1 Ru1 N4 -177.52(9) no . 10_555 10_555
N1 Ru1 Ru1 N6 65.34(9) no . 10_555 10_555
N1 Ru1 Ru1 N8 -115.32(9) no . 10_555 10_555
Ru1 Ru1 N2 N3 -160.86(10) no 10_555 . .
Ru1 Ru1 N2 C1 21.4(2) no 10_555 . .
N2 Ru1 Ru1 Cl1 -177.78(7) no . 10_555 .
N2 Ru1 Ru1 N1 41.82(7) no . 10_555 .
N2 Ru1 Ru1 N2 0.00(7) no . 10_555 10_555
N2 Ru1 Ru1 N4 -135.70(7) no . 10_555 10_555
N2 Ru1 Ru1 N6 107.16(7) no . 10_555 10_555
N2 Ru1 Ru1 N8 -73.50(7) no . 10_555 10_555
Ru1 Ru1 N4 N5 169.80(5) no 10_555 . .
Ru1 Ru1 N4 C4 -5.71(17) no 10_555 . .
N4 Ru1 Ru1 Cl1 -42.08(7) no . 10_555 .
N4 Ru1 Ru1 N1 177.52(7) no . 10_555 .
N4 Ru1 Ru1 N2 135.70(7) no . 10_555 10_555
N4 Ru1 Ru1 N4 0.00(7) no . 10_555 10_555
N4 Ru1 Ru1 N6 -117.14(7) no . 10_555 10_555
N4 Ru1 Ru1 N8 62.20(7) no . 10_555 10_555
Ru1 Ru1 N6 N7 165.45(12) no 10_555 . .
Ru1 Ru1 N6 C7 -11.4(3) no 10_555 . .
N6 Ru1 Ru1 Cl1 75.06(7) no . 10_555 .
N6 Ru1 Ru1 N1 -65.34(7) no . 10_555 .
N6 Ru1 Ru1 N2 -107.16(7) no . 10_555 10_555
N6 Ru1 Ru1 N4 117.14(7) no . 10_555 10_555
N6 Ru1 Ru1 N6 0.00(7) no . 10_555 10_555
N6 Ru1 Ru1 N8 179.34(7) no . 10_555 10_555
Ru1 Ru1 N8 N8 0.00(11) no 10_555 . 10_555
Ru1 Ru1 N8 C10 -173.0(3) no 10_555 . .
N8 Ru1 Ru1 Cl1 -104.28(7) no . 10_555 .
N8 Ru1 Ru1 N1 115.32(7) no . 10_555 .
N8 Ru1 Ru1 N2 73.50(7) no . 10_555 10_555
N8 Ru1 Ru1 N4 -62.20(7) no . 10_555 10_555
N8 Ru1 Ru1 N6 -179.34(7) no . 10_555 10_555
N8 Ru1 Ru1 N8 0.00(7) no . 10_555 10_555
Cl1 Ru1 N1 Ru1 30.99(7) no . . 10_555
Cl1 Ru1 N1 O1 -150.66(19) no . . .
N1 Ru1 Cl1 Ru1 -25.15(6) no . . 10_555
Cl1 Ru1 N4 N5 136.87(10) no . . .
Cl1 Ru1 N4 C4 -38.65(13) no . . .
N4 Ru1 Cl1 Ru1 155.46(5) no . . 10_555
Cl1 Ru1 N6 N7 -143.08(14) no . . .
Cl1 Ru1 N6 C7 40.1(2) no . . .
N6 Ru1 Cl1 Ru1 -119.21(6) no . . 10_555
Cl1 Ru1 N8 N8 -51.57(13) no . . 10_555
Cl1 Ru1 N8 C10 135.4(3) no . . .
N8 Ru1 Cl1 Ru1 63.82(6) no . . 10_555
N1 Ru1 N2 N3 -134.47(15) no . . .
N1 Ru1 N2 C1 47.83(18) no . . .
N2 Ru1 N1 Ru1 -146.64(8) no . . 10_555
N2 Ru1 N1 O1 31.71(19) no . . .
N1 Ru1 N6 N7 128.05(16) no . . .
N1 Ru1 N6 C7 -48.8(3) no . . .
N6 Ru1 N1 Ru1 124.79(9) no . . 10_555
N6 Ru1 N1 O1 -56.86(19) no . . .
N1 Ru1 N8 N8 37.06(15) no . . 10_555
N1 Ru1 N8 C10 -136.0(3) no . . .
N8 Ru1 N1 Ru1 -56.78(9) no . . 10_555
N8 Ru1 N1 O1 121.56(19) no . . .
N2 Ru1 N4 N5 -45.50(10) no . . .
N2 Ru1 N4 C4 138.99(13) no . . .
N4 Ru1 N2 N3 44.75(14) no . . .
N4 Ru1 N2 C1 -132.95(18) no . . .
N2 Ru1 N6 N7 37.47(16) no . . .
N2 Ru1 N6 C7 -139.3(3) no . . .
N6 Ru1 N2 N3 -40.34(14) no . . .
N6 Ru1 N2 C1 141.96(18) no . . .
N2 Ru1 N8 N8 127.75(15) no . . 10_555
N2 Ru1 N8 C10 -45.3(3) no . . .
N8 Ru1 N2 N3 136.61(14) no . . .
N8 Ru1 N2 C1 -41.09(18) no . . .
N4 Ru1 N6 N7 -47.99(15) no . . .
N4 Ru1 N6 C7 135.2(3) no . . .
N6 Ru1 N4 N5 43.42(11) no . . .
N6 Ru1 N4 C4 -132.09(14) no . . .
N4 Ru1 N8 N8 -146.91(14) no . . 10_555
N4 Ru1 N8 C10 40.1(3) no . . .
N8 Ru1 N4 N5 -135.22(11) no . . .
N8 Ru1 N4 C4 49.26(14) no . . .
C12 Cl2 C12 Cl2 59.8(5) no . 8_555 5_555
C12 Cl2 C12 Cl2 -59.8(5) no . 8_555 3_555
C12 Cl2 C12 C12 0.0 no . 8_555 .
C12 Cl2 C12 C13 180(28800) no . 8_555 8_555
C12 Cl2 C12 Cl2 59.8(5) no 8_555 . 3_555
C12 Cl2 C12 Cl2 -59.8(5) no 8_555 . 5_555
C12 Cl2 C12 C12 0.0 no 8_555 . 8_555
C12 Cl2 C12 C13 180(288000) no 8_555 . .
Ru1 N2 N3 C3 -178.53(11) no . . .
Ru1 N2 N3 B1 -1.3(3) no . . .
Ru1 N2 C1 C2 178.47(14) no . . .
N3 N2 C1 C2 0.6(3) no . . .
C1 N2 N3 C3 -0.3(3) no . . .
C1 N2 N3 B1 176.90(17) no . . .
N2 N3 C3 C2 -0.0(3) no . . .
N2 N3 B1 N5 -57.6(3) no . . .
N2 N3 B1 N7 58.4(3) no . . .
C3 N3 B1 N5 118.9(3) no . . .
C3 N3 B1 N7 -125.1(3) no . . .
B1 N3 C3 C2 -176.8(2) no . . .
Ru1 N4 N5 C6 -175.99(8) no . . .
Ru1 N4 N5 B1 2.29(17) no . . .
Ru1 N4 C4 C5 175.33(10) no . . .
N5 N4 C4 C5 -0.58(18) no . . .
C4 N4 N5 C6 0.63(17) no . . .
C4 N4 N5 B1 178.91(12) no . . .
N4 N5 C6 C5 -0.45(19) no . . .
N4 N5 B1 N3 55.87(19) no . . .
N4 N5 B1 N7 -59.86(19) no . . .
C6 N5 B1 N3 -126.30(19) no . . .
C6 N5 B1 N7 118.0(2) no . . .
B1 N5 C6 C5 -178.44(15) no . . .
Ru1 N6 N7 C9 -177.11(13) no . . .
Ru1 N6 N7 B1 6.8(3) no . . .
Ru1 N6 C7 C8 176.61(16) no . . .
N7 N6 C7 C8 -0.5(3) no . . .
C7 N6 N7 C9 0.6(3) no . . .
C7 N6 N7 B1 -175.6(2) no . . .
N6 N7 C9 C8 -0.4(3) no . . .
N6 N7 B1 N3 -61.1(3) no . . .
N6 N7 B1 N5 54.7(3) no . . .
C9 N7 B1 N3 123.6(3) no . . .
C9 N7 B1 N5 -120.6(3) no . . .
B1 N7 C9 C8 175.2(3) no . . .
Ru1 N8 N8 Ru1 0.0(2) no . 10_555 10_555
Ru1 N8 N8 C10 -175.15(13) no . 10_555 10_555
Ru1 N8 C10 C11 173.57(18) no . . .
N8 N8 C10 C11 0.4(3) no 10_555 . .
C10 N8 N8 Ru1 175.15(18) no . 10_555 10_555
C10 N8 N8 C10 0.0(3) no . 10_555 10_555
N2 C1 C2 C3 -0.6(3) no . . .
C1 C2 C3 N3 0.4(3) no . . .
N4 C4 C5 C6 0.31(19) no . . .
C4 C5 C6 N5 0.1(2) no . . .
N6 C7 C8 C9 0.2(4) no . . .
C7 C8 C9 N7 0.1(3) no . . .
N8 C10 C11 C10 -0.6(4) no . . 10_555
Cl2 C12 C12 Cl2 -120.00(4) no . 8_555 5_555
Cl2 C12 C12 Cl2 0.00(4) no . 8_555 .
Cl2 C12 C12 Cl2 120.00(4) no . 8_555 3_555
Cl2 C12 C12 Cl2 120.00(4) no 3_555 8_555 5_555
Cl2 C12 C12 Cl2 -120.00(4) no 3_555 8_555 .
Cl2 C12 C12 Cl2 0.00(4) no 3_555 8_555 3_555
Cl2 C12 C12 Cl2 0.00(4) no 5_555 8_555 5_555
Cl2 C12 C12 Cl2 120.00(4) no 5_555 8_555 .
Cl2 C12 C12 Cl2 -120.00(4) no 5_555 8_555 3_555
