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#$Date: 2025-08-20 16:59:05 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301833 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/27/4112704.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_4112704
loop_
_publ_author_name
'Cristina Sens'
'Isabel Romero'
'Montserrat Rodríguez'
'Antoni Llobet'
'Teodor Parella'
'Jordi Benet-Buchholz'
_publ_contact_author
;
    Dr. Benet-Buchholz, Jordi
    Institut Catala d'Investigacio Quimica (ICIQ)    
    X-ray Diffraction Unit
    Avgda. Paisos Catalans s/n
    E-43007 Tarragona, Spain
;
_publ_contact_author_email       jbenet@iciq.es
_publ_contact_author_fax         '00 34 977 920 221'
_publ_contact_author_phone       '00 34 977 920 204'
_publ_section_title
;
 A New Ru Complex Capable of Catalytically Oxidizing Water to Molecular
 Dioxygen
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7798
_journal_page_last               7799
_journal_paper_doi               10.1021/ja0486824
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C43 H31 Cl F12 N10 P2 Ru2'
_chemical_formula_weight         1215.3
_chemical_name_common
;
[Ru2II(mu-Cl)(bpp)(trpy)2](PF6)2
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.0250(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.6316(5)
_cell_length_b                   18.5683(5)
_cell_length_c                   12.1535(3)
_cell_measurement_temperature    153(2)
_cell_volume                     4492.7(2)
_computing_cell_refinement       'Bruker SAINT program Vers. 5.0'
_computing_data_collection       'Bruker SMART CCD area detector system'
_computing_data_reduction        'Bruker SAINT program Vers. 5.0'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            'Smart 1000 CCD area detector'
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'four-circle diffractometer Bruker P4'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans,
 in omega at 0.3 deg scan width, three runs with 98, 67 and 67 frames, phi=0 deg
 in phi at 0.3 deg scan width, two runs with 1207 frames, omega=-32 deg
;
_diffrn_measurement_specimen_support
'magnetic support whith 20 micron nylon fiber cryoloop'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33876
_diffrn_reflns_theta_full        31.55
_diffrn_reflns_theta_max         31.55
_diffrn_reflns_theta_min         1.50
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_current           220
_diffrn_source_power             47
_diffrn_source_size              '10 mm x 0.5 mm fine focus'
_diffrn_source_type              'MACScience Co. M18X-HF'
_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.649360
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_meas      0
_exptl_crystal_description       plate
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.262
_refine_diff_density_min         -3.016
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         7297
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0516P)²+23.0390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1401
_reflns_number_gt                5827
_reflns_number_total             7297
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0486824si20040504_114124_1.cif
_cod_data_source_block           237038
_cod_original_cell_volume        4492.70(19)
_cod_original_formula_sum        'C43 H31 Cl1 F12 N10 P2 Ru2'
_cod_database_code               4112704
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru -0.048084(13) 0.195835(14) 1.57787(2) 0.02910(9) Uani 1 1 d . . .
Cl1 Cl 0.0000 0.11542(5) 1.7500 0.02657(19) Uani 1 2 d S . .
N1 N -0.06957(18) 0.2838(2) 1.4666(3) 0.0457(8) Uani 1 1 d . . .
C1 C -0.0931(3) 0.2798(3) 1.3471(4) 0.0612(14) Uani 1 1 d . . .
H1A H -0.1038 0.2338 1.3099 0.073 Uiso 1 1 calc R . .
N2 N -0.01249(14) 0.27824(15) 1.6910(3) 0.0339(6) Uani 1 1 d . . .
C2 C -0.1023(3) 0.3403(4) 1.2759(6) 0.086(2) Uani 1 1 d . . .
H2A H -0.1190 0.3359 1.1914 0.104 Uiso 1 1 calc R . .
N3 N -0.13983(14) 0.19192(15) 1.5922(2) 0.0291(5) Uani 1 1 d . . .
C3 C -0.0872(3) 0.4062(4) 1.3283(7) 0.093(3) Uani 1 1 d . . .
H3A H -0.0939 0.4481 1.2800 0.111 Uiso 1 1 calc R . .
N4 N -0.08991(14) 0.11417(16) 1.4718(2) 0.0318(6) Uani 1 1 d . . .
C4 C -0.0618(3) 0.4128(3) 1.4530(7) 0.080(2) Uani 1 1 d . . .
H4A H -0.0517 0.4586 1.4905 0.096 Uiso 1 1 calc R . .
N5 N 0.02641(16) 0.1692(2) 1.5169(3) 0.0392(7) Uani 1 1 d . . .
C5 C -0.0519(2) 0.3498(2) 1.5205(5) 0.0535(12) Uani 1 1 d . . .
C6 C -0.0219(2) 0.3474(2) 1.6507(5) 0.0468(10) Uani 1 1 d . . .
C7 C 0.0000 0.3932(3) 1.7500 0.0566(18) Uani 1 2 d S . .
H7A H 0.0000 0.4443 1.7500 0.068 Uiso 1 2 calc SR . .
C8 C -0.16325(18) 0.23569(19) 1.6553(3) 0.0340(7) Uani 1 1 d . . .
H8A H -0.1373 0.2765 1.6941 0.041 Uiso 1 1 calc R . .
C9 C -0.22408(19) 0.2232(2) 1.6655(4) 0.0397(8) Uani 1 1 d . . .
H9A H -0.2395 0.2552 1.7103 0.048 Uiso 1 1 calc R . .
C10 C -0.26178(19) 0.1642(2) 1.6100(4) 0.0412(8) Uani 1 1 d . . .
H10A H -0.3027 0.1538 1.6185 0.049 Uiso 1 1 calc R . .
C11 C -0.23938(18) 0.1201(2) 1.5417(3) 0.0375(7) Uani 1 1 d . . .
H11A H -0.2656 0.0800 1.5005 0.045 Uiso 1 1 calc R . .
C12 C -0.17834(17) 0.13476(18) 1.5339(3) 0.0315(6) Uani 1 1 d . . .
C13 C -0.15064(17) 0.0902(2) 1.4645(3) 0.0341(7) Uani 1 1 d . . .
C14 C -0.1797(2) 0.0290(2) 1.3986(3) 0.0428(8) Uani 1 1 d . . .
H14A H -0.2225 0.0126 1.3930 0.051 Uiso 1 1 calc R . .
C15 C -0.1452(2) -0.0074(2) 1.3416(3) 0.0489(10) Uani 1 1 d . . .
H15A H -0.1647 -0.0485 1.2942 0.059 Uiso 1 1 calc R . .
C16 C -0.0822(2) 0.0157(2) 1.3533(3) 0.0477(10) Uani 1 1 d . . .
H16A H -0.0577 -0.0104 1.3165 0.057 Uiso 1 1 calc R . .
C17 C -0.05486(18) 0.0775(2) 1.4192(3) 0.0388(8) Uani 1 1 d . . .
C18 C 0.01058(19) 0.1101(2) 1.4434(3) 0.0420(9) Uani 1 1 d . . .
C19 C 0.0553(2) 0.0839(3) 1.3955(3) 0.0579(13) Uani 1 1 d . . .
H19A H 0.0444 0.0421 1.3466 0.070 Uiso 1 1 calc R . .
C20 C 0.1147(2) 0.1186(4) 1.4190(4) 0.0686(17) Uani 1 1 d . . .
H20A H 0.1456 0.1008 1.3875 0.082 Uiso 1 1 calc R . .
C21 C 0.1295(2) 0.1796(4) 1.4890(5) 0.0650(15) Uani 1 1 d . . .
H21A H 0.1700 0.2053 1.5042 0.078 Uiso 1 1 calc R . .
C22 C 0.0841(2) 0.2035(3) 1.5374(4) 0.0510(11) Uani 1 1 d . . .
H22A H 0.0947 0.2453 1.5863 0.061 Uiso 1 1 calc R . .
P1 P -0.31144(7) 0.09258(7) 1.08336(12) 0.0552(3) Uani 1 1 d . . .
F1 F -0.2360(3) 0.1229(3) 1.1839(5) 0.0558(14) Uani 0.573(8) 1 d P A 1
F2 F -0.3780(3) 0.0726(4) 0.9913(6) 0.074(2) Uani 0.573(8) 1 d P A 1
F3 F -0.3413(5) 0.1218(6) 1.1778(9) 0.119(4) Uani 0.573(8) 1 d P A 1
F4 F -0.2765(4) 0.0750(5) 0.9993(7) 0.097(3) Uani 0.573(8) 1 d P A 1
F5 F -0.2997(6) 0.0184(4) 1.1463(9) 0.096(5) Uani 0.573(8) 1 d P A 1
F6 F -0.3220(5) 0.1750(4) 1.0375(9) 0.105(3) Uani 0.573(8) 1 d P A 1
F1' F -0.2847(10) 0.1366(5) 1.1789(10) 0.136(7) Uani 0.427(8) 1 d P A 2
F2' F -0.3466(5) 0.0288(5) 0.9634(7) 0.089(3) Uani 0.427(8) 1 d P A 2
F3' F -0.2984(8) 0.1427(8) 0.9897(10) 0.116(5) Uani 0.427(8) 1 d P A 2
F5' F -0.3220(10) 0.0327(11) 1.1595(16) 0.132(8) Uani 0.427(8) 1 d P A 2
F4' F -0.2449(4) 0.0491(5) 1.0987(10) 0.081(3) Uani 0.427(8) 1 d P A 2
F6' F -0.3901(7) 0.1089(10) 1.037(2) 0.212(11) Uani 0.427(8) 1 d P A 2
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 Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables 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
N4 Ru1 N2 174.70(11) .
N4 Ru1 N1 104.69(15) .
N2 Ru1 N1 76.79(15) .
N4 Ru1 N3 79.45(12) .
N2 Ru1 N3 95.36(11) .
N1 Ru1 N3 96.11(12) .
N4 Ru1 N5 78.77(13) .
N2 Ru1 N5 106.45(13) .
N1 Ru1 N5 87.80(12) .
N3 Ru1 N5 158.15(14) .
N4 Ru1 Cl1 91.31(8) .
N2 Ru1 Cl1 87.62(9) .
N1 Ru1 Cl1 163.56(12) .
N3 Ru1 Cl1 90.43(7) .
N5 Ru1 Cl1 91.72(8) .
Ru1 Cl1 Ru1 104.77(4) 2_558
C1 N1 C5 118.9(4) .
C1 N1 Ru1 124.2(4) .
C5 N1 Ru1 116.5(3) .
N1 C1 C2 122.2(7) .
N2 N2 C6 109.3(3) 2_558
N2 N2 Ru1 129.13(9) 2_558
C6 N2 Ru1 120.7(3) .
C3 C2 C1 119.3(7) .
C8 N3 C12 118.5(3) .
C8 N3 Ru1 128.1(2) .
C12 N3 Ru1 113.3(2) .
C2 C3 C4 120.4(5) .
C17 N4 C13 120.8(3) .
C17 N4 Ru1 120.0(3) .
C13 N4 Ru1 118.8(2) .
C5 C4 C3 117.9(7) .
C22 N5 C18 118.6(3) .
C22 N5 Ru1 128.3(3) .
C18 N5 Ru1 113.0(3) .
N1 C5 C4 121.2(5) .
N1 C5 C6 114.4(3) .
C4 C5 C6 124.4(5) .
N2 C6 C7 108.1(4) .
N2 C6 C5 111.1(4) .
C7 C6 C5 140.8(4) .
C6 C7 C6 105.1(5) 2_558
N3 C8 C9 122.1(3) .
C10 C9 C8 119.3(3) .
C9 C10 C11 119.1(3) .
C10 C11 C12 119.5(4) .
N3 C12 C11 121.4(3) .
N3 C12 C13 115.7(3) .
C11 C12 C13 122.9(3) .
N4 C13 C14 121.0(3) .
N4 C13 C12 112.3(3) .
C14 C13 C12 126.7(4) .
C15 C14 C13 118.5(4) .
C14 C15 C16 120.2(4) .
C15 C16 C17 119.7(4) .
N4 C17 C16 119.8(4) .
N4 C17 C18 112.0(3) .
C16 C17 C18 128.2(3) .
N5 C18 C19 120.8(4) .
N5 C18 C17 116.0(3) .
C19 C18 C17 123.2(4) .
C20 C19 C18 119.9(5) .
C19 C20 C21 119.3(4) .
C20 C21 C22 119.3(5) .
N5 C22 C21 122.0(5) .
F1' P1 F2 139.6(10) .
F1' P1 F5' 92.0(10) .
F2 P1 F5' 86.8(8) .
F1' P1 F4 123.2(9) .
F2 P1 F4 91.7(4) .
F5' P1 F4 118.9(9) .
F1' P1 F5 100.5(6) .
F2 P1 F5 94.2(4) .
F5' P1 F5 23.5(10) .
F4 P1 F5 96.4(7) .
F1' P1 F3' 97.2(8) .
F2 P1 F3' 89.9(5) .
F5' P1 F3' 169.1(11) .
F4 P1 F3' 50.8(7) .
F5 P1 F3' 147.1(9) .
F1' P1 F4' 98.2(9) .
F2 P1 F4' 121.8(5) .
F5' P1 F4' 84.4(9) .
F4 P1 F4' 46.4(4) .
F5 P1 F4' 61.7(6) .
F3' P1 F4' 88.6(7) .
F1' P1 F6' 103.0(11) .
F2 P1 F6' 36.7(6) .
F5' P1 F6' 87.6(12) .
F4 P1 F6' 123.0(9) .
F5 P1 F6' 106.8(10) .
F3' P1 F6' 95.9(11) .
F4' P1 F6' 157.6(7) .
F1' P1 F6 71.2(6) .
F2 P1 F6 90.7(5) .
F5' P1 F6 150.3(9) .
F4 P1 F6 90.7(6) .
F5 P1 F6 171.2(6) .
F3' P1 F6 40.0(6) .
F4' P1 F6 121.3(5) .
F6' P1 F6 73.2(9) .
F1' P1 F3 48.9(8) .
F2 P1 F3 94.6(5) .
F5' P1 F3 67.4(9) .
F4 P1 F3 171.4(5) .
F5 P1 F3 89.0(6) .
F3' P1 F3 123.3(8) .
F4' P1 F3 132.8(6) .
F6' P1 F3 61.2(8) .
F6 P1 F3 83.4(6) .
F1' P1 F1 38.5(8) .
F2 P1 F1 175.0(3) .
F5' P1 F1 97.8(8) .
F4 P1 F1 88.0(4) .
F5 P1 F1 90.8(4) .
F3' P1 F1 86.0(5) .
F4' P1 F1 61.1(4) .
F6' P1 F1 140.9(7) .
F6 P1 F1 84.3(4) .
F3 P1 F1 85.2(4) .
F1' P1 F2' 175.9(6) .
F2 P1 F2' 41.1(4) .
F5' P1 F2' 84.0(9) .
F4 P1 F2' 58.7(5) .
F5 P1 F2' 75.5(5) .
F3' P1 F2' 86.7(6) .
F4' P1 F2' 80.7(5) .
F6' P1 F2' 77.7(7) .
F6 P1 F2' 112.8(5) .
F3 P1 F2' 129.5(5) .
F1 P1 F2' 141.3(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N4 1.967(3) .
Ru1 N2 1.999(3) .
Ru1 N1 2.054(3) .
Ru1 N3 2.060(3) .
Ru1 N5 2.079(3) .
Ru1 Cl1 2.4466(7) .
Cl1 Ru1 2.4466(7) 2_558
N1 C1 1.341(6) .
N1 C5 1.372(7) .
C1 C2 1.384(7) .
N2 N2 1.320(6) 2_558
N2 C6 1.361(4) .
C2 C3 1.358(11) .
N3 C8 1.345(4) .
N3 C12 1.364(5) .
C3 C4 1.402(11) .
N4 C17 1.351(4) .
N4 C13 1.357(5) .
C4 C5 1.396(6) .
N5 C22 1.335(6) .
N5 C18 1.373(6) .
C5 C6 1.457(7) .
C6 C7 1.399(6) .
C7 C6 1.399(6) 2_558
C8 C9 1.389(5) .
C9 C10 1.376(6) .
C10 C11 1.381(5) .
C11 C12 1.388(5) .
C12 C13 1.467(5) .
C13 C14 1.391(5) .
C14 C15 1.378(6) .
C15 C16 1.382(7) .
C16 C17 1.391(6) .
C17 C18 1.460(6) .
C18 C19 1.397(5) .
C19 C20 1.364(8) .
C20 C21 1.378(9) .
C21 C22 1.398(6) .
P1 F1' 1.351(8) .
P1 F2 1.483(6) .
P1 F5' 1.520(15) .
P1 F4 1.524(6) .
P1 F5 1.548(8) .
P1 F3' 1.579(10) .
P1 F4' 1.595(8) .
P1 F6' 1.598(12) .
P1 F6 1.615(7) .
P1 F3 1.616(6) .
P1 F1 1.708(6) .
P1 F2' 1.800(8) .
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
N4 Ru1 Cl1 Ru1 -172.35(8) . 2_558
N2 Ru1 Cl1 Ru1 2.46(8) . 2_558
N1 Ru1 Cl1 Ru1 20.8(3) . 2_558
N3 Ru1 Cl1 Ru1 -92.89(8) . 2_558
N5 Ru1 Cl1 Ru1 108.85(11) . 2_558
N4 Ru1 N1 C1 -13.6(4) . .
N2 Ru1 N1 C1 171.7(4) . .
N3 Ru1 N1 C1 -94.2(3) . .
N5 Ru1 N1 C1 64.2(3) . .
Cl1 Ru1 N1 C1 152.9(3) . .
N4 Ru1 N1 C5 173.3(3) . .
N2 Ru1 N1 C5 -1.4(3) . .
N3 Ru1 N1 C5 92.7(3) . .
N5 Ru1 N1 C5 -108.9(3) . .
Cl1 Ru1 N1 C5 -20.2(5) . .
C5 N1 C1 C2 -2.3(6) . .
Ru1 N1 C1 C2 -175.2(4) . .
N4 Ru1 N2 N2 66.8(14) . 2_558
N1 Ru1 N2 N2 173.7(4) . 2_558
N3 Ru1 N2 N2 78.6(4) . 2_558
N5 Ru1 N2 N2 -102.7(4) . 2_558
Cl1 Ru1 N2 N2 -11.6(4) . 2_558
N4 Ru1 N2 C6 -101.9(12) . .
N1 Ru1 N2 C6 4.9(3) . .
N3 Ru1 N2 C6 -90.1(3) . .
N5 Ru1 N2 C6 88.6(3) . .
Cl1 Ru1 N2 C6 179.7(3) . .
N1 C1 C2 C3 -0.1(8) . .
N4 Ru1 N3 C8 -178.3(3) . .
N2 Ru1 N3 C8 2.8(3) . .
N1 Ru1 N3 C8 -74.5(3) . .
N5 Ru1 N3 C8 -173.9(3) . .
Cl1 Ru1 N3 C8 90.4(3) . .
N4 Ru1 N3 C12 5.3(2) . .
N2 Ru1 N3 C12 -173.6(2) . .
N1 Ru1 N3 C12 109.1(2) . .
N5 Ru1 N3 C12 9.7(4) . .
Cl1 Ru1 N3 C12 -86.0(2) . .
C1 C2 C3 C4 0.7(9) . .
N2 Ru1 N4 C17 -165.3(11) . .
N1 Ru1 N4 C17 89.2(3) . .
N3 Ru1 N4 C17 -177.2(3) . .
N5 Ru1 N4 C17 4.5(2) . .
Cl1 Ru1 N4 C17 -87.0(2) . .
N2 Ru1 N4 C13 6.6(13) . .
N1 Ru1 N4 C13 -99.0(2) . .
N3 Ru1 N4 C13 -5.3(2) . .
N5 Ru1 N4 C13 176.3(3) . .
Cl1 Ru1 N4 C13 84.9(2) . .
C2 C3 C4 C5 0.9(8) . .
N4 Ru1 N5 C22 174.7(3) . .
N2 Ru1 N5 C22 -6.3(3) . .
N1 Ru1 N5 C22 69.2(3) . .
N3 Ru1 N5 C22 170.2(3) . .
Cl1 Ru1 N5 C22 -94.3(3) . .
N4 Ru1 N5 C18 -2.8(2) . .
N2 Ru1 N5 C18 176.2(2) . .
N1 Ru1 N5 C18 -108.3(3) . .
N3 Ru1 N5 C18 -7.3(4) . .
Cl1 Ru1 N5 C18 88.2(2) . .
C1 N1 C5 C4 4.0(6) . .
Ru1 N1 C5 C4 177.5(3) . .
C1 N1 C5 C6 -175.3(4) . .
Ru1 N1 C5 C6 -1.8(4) . .
C3 C4 C5 N1 -3.3(7) . .
C3 C4 C5 C6 175.9(4) . .
N2 N2 C6 C7 1.4(4) 2_558 .
Ru1 N2 C6 C7 172.20(17) . .
N2 N2 C6 C5 -177.8(3) 2_558 .
Ru1 N2 C6 C5 -7.1(4) . .
N1 C5 C6 N2 5.4(5) . .
C4 C5 C6 N2 -173.8(4) . .
N1 C5 C6 C7 -173.5(4) . .
C4 C5 C6 C7 7.3(8) . .
N2 C6 C7 C6 -0.52(16) . 2_558
C5 C6 C7 C6 178.4(6) . 2_558
C12 N3 C8 C9 1.9(5) . .
Ru1 N3 C8 C9 -174.3(3) . .
N3 C8 C9 C10 0.3(6) . .
C8 C9 C10 C11 -2.4(6) . .
C9 C10 C11 C12 2.2(5) . .
C8 N3 C12 C11 -2.1(5) . .
Ru1 N3 C12 C11 174.7(2) . .
C8 N3 C12 C13 178.6(3) . .
Ru1 N3 C12 C13 -4.6(3) . .
C10 C11 C12 N3 0.0(5) . .
C10 C11 C12 C13 179.3(3) . .
C17 N4 C13 C14 -2.8(5) . .
Ru1 N4 C13 C14 -174.6(3) . .
C17 N4 C13 C12 176.1(3) . .
Ru1 N4 C13 C12 4.3(3) . .
N3 C12 C13 N4 0.5(4) . .
C11 C12 C13 N4 -178.9(3) . .
N3 C12 C13 C14 179.3(3) . .
C11 C12 C13 C14 0.0(5) . .
N4 C13 C14 C15 0.7(5) . .
C12 C13 C14 C15 -178.1(3) . .
C13 C14 C15 C16 1.9(6) . .
C14 C15 C16 C17 -2.3(6) . .
C13 N4 C17 C16 2.3(5) . .
Ru1 N4 C17 C16 174.0(3) . .
C13 N4 C17 C18 -176.8(3) . .
Ru1 N4 C17 C18 -5.0(4) . .
C15 C16 C17 N4 0.3(5) . .
C15 C16 C17 C18 179.1(4) . .
C22 N5 C18 C19 3.1(5) . .
Ru1 N5 C18 C19 -179.1(3) . .
C22 N5 C18 C17 -176.7(3) . .
Ru1 N5 C18 C17 1.1(4) . .
N4 C17 C18 N5 2.3(4) . .
C16 C17 C18 N5 -176.6(3) . .
N4 C17 C18 C19 -177.5(3) . .
C16 C17 C18 C19 3.6(6) . .
N5 C18 C19 C20 -1.9(6) . .
C17 C18 C19 C20 177.9(4) . .
C18 C19 C20 C21 -0.7(7) . .
C19 C20 C21 C22 1.9(7) . .
C18 N5 C22 C21 -1.9(6) . .
Ru1 N5 C22 C21 -179.2(3) . .
C20 C21 C22 N5 -0.7(7) . .
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1 PubChem 139119153
