#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/86/4308637.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_4308637
loop_
_publ_author_name
'Alexander D. Ryabov'
'Ronan Le Lagadec'
'Hebert Estevez'
'Ruben A. Toscano'
'Simon Hernandez'
'Larissa Alexandrova'
'Viktoria S. Kurova'
'Andreas Fischer'
'Claude Sirlin'
'Michel Pfeffer'
_publ_contact_author_address
;
Department of Chemistry
Moscow State University
119899 Moscow
Russia
;
_publ_contact_author_email       ryabov@andrew.cmu.edu
_publ_contact_author_fax         +1(412)268-1061
_publ_contact_author_name        'Alexander D. Ryabov'
_publ_section_title
;
Synthesis, Characterization, and Electrochemistry of Biorelevant
Photosensitive Low-Potential Orthometalated Ruthenium Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1626
_journal_page_last               1634
_journal_paper_doi               10.1021/ic048270w
_journal_volume                  44
_journal_year                    2005
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C46 H32 Cl2 F6 N6 O P Ru2 '
_chemical_formula_sum            'C46 H32 Cl2 F6 N6 O P Ru2'
_chemical_formula_weight         1102.811
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           maXus
_cell_angle_alpha                93.533(4)
_cell_angle_beta                 94.226(4)
_cell_angle_gamma                103.916(4)
_cell_formula_units_Z            2
_cell_length_a                   11.5310(11)
_cell_length_b                   12.2622(12)
_cell_length_c                   17.186(2)
_cell_measurement_reflns_used    7249
_cell_measurement_temperature    223
_cell_measurement_theta_max      25.682
_cell_measurement_theta_min      4.076
_cell_volume                     2344.4(4)
_computing_cell_refinement
;
HKL Scalepack (Otwinowski & Minor 1997)
;
_computing_data_collection       KappaCCD
_computing_data_reduction
;
Denzo and Scalepak (Otwinowski & Minor, 1997)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.01695
_diffrn_orient_matrix_UB_12      0.01178
_diffrn_orient_matrix_UB_13      -0.08731
_diffrn_orient_matrix_UB_21      -0.07511
_diffrn_orient_matrix_UB_22      -0.00923
_diffrn_orient_matrix_UB_23      -0.03715
_diffrn_orient_matrix_UB_31      -0.01234
_diffrn_orient_matrix_UB_32      0.05723
_diffrn_orient_matrix_UB_33      -0.00017
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15064
_diffrn_reflns_theta_full        20.81
_diffrn_reflns_theta_max         20.81
_diffrn_reflns_theta_min         4.09
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.068
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         4807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.1316
_refine_ls_R_factor_gt           0.0897
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 calc w=1/[σ²(Fo²)+(0.0570P)²+30.1212P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1856
_refine_ls_wR_factor_ref         0.2058
_reflns_number_gt                3399
_reflns_number_total             4807
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048270wsi20041209_051733_5.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C46 H32 Cl2 F6 N6 O P Ru2 '
_cod_database_code               4308637
loop_
_symmetry_equiv_pos_as_xyz
+X,+Y,+Z
-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.13917(13) 0.28277(9) 0.34690(7) 0.0433(5) Uani 1 1 d . . .
Ru2 Ru 0.18524(13) 0.56712(10) 0.28615(7) 0.0427(5) Uani 1 1 d . . .
Cl2 Cl 0.0701(4) 0.6334(3) 0.3871(2) 0.0578(12) Uani 1 1 d . . .
Cl1 Cl 0.3558(4) 0.2729(4) 0.3459(3) 0.0655(13) Uani 1 1 d . . .
P1 P 0.8127(6) 0.7923(5) 0.1406(3) 0.0811(18) Uani 1 1 d . . .
N2 N 0.1162(11) 0.1214(9) 0.3857(7) 0.043(3) Uani 1 1 d . . .
N5 N 0.3334(12) 0.6449(9) 0.3606(7) 0.044(3) Uani 1 1 d . . .
N6 N 0.0435(15) 0.5016(11) 0.2068(8) 0.060(4) Uani 1 1 d . . .
N1 N 0.1733(12) 0.3183(9) 0.4663(6) 0.042(3) Uani 1 1 d . . .
C41 C 0.1956(19) 0.4817(13) 0.1253(9) 0.053(5) Uani 1 1 d . . .
C42 C 0.0675(19) 0.4655(13) 0.1344(10) 0.057(5) Uani 1 1 d . . .
C11 C 0.1524(14) 0.1236(11) 0.4632(8) 0.040(4) Uani 1 1 d . . .
N4 N 0.2198(13) 0.7344(10) 0.2508(8) 0.047(3) Uani 1 1 d . . .
O1 O 0.1715(10) 0.4310(7) 0.3252(5) 0.045(3) Uani 1 1 d . . .
C14 C -0.1031(16) 0.2877(14) 0.3978(11) 0.050(5) Uani 1 1 d . . .
C44 C -0.143(2) 0.4016(17) 0.0888(15) 0.090(7) Uani 1 1 d . . .
C35 C 0.3053(16) 0.8043(13) 0.2966(10) 0.050(4) Uani 1 1 d . . .
C34 C 0.3689(14) 0.7608(12) 0.3563(9) 0.045(4) Uani 1 1 d . . .
C1 C 0.1965(16) 0.4190(14) 0.5075(11) 0.062(5) Uani 1 1 d . . .
C46 C -0.071(2) 0.4892(13) 0.2182(11) 0.065(5) Uani 1 1 d . . .
C8 C 0.1215(14) -0.0789(13) 0.4529(9) 0.047(4) Uani 1 1 d . . .
C19 C -0.023(2) 0.1864(13) 0.2098(10) 0.054(5) Uani 1 1 d . . .
C43 C -0.026(2) 0.4142(13) 0.0780(11) 0.076(7) Uani 1 1 d . . .
C39 C 0.369(3) 0.468(2) 0.0587(14) 0.103(9) Uani 1 1 d . . .
C7 C 0.1565(14) 0.0239(12) 0.5000(9) 0.045(4) Uani 1 1 d . . .
C6 C 0.1964(15) 0.0347(14) 0.5808(9) 0.049(4) Uani 1 1 d . . .
C23 C 0.1724(19) 0.2199(13) 0.1773(10) 0.062(5) Uani 1 1 d . . .
C5 C 0.2267(15) 0.1361(14) 0.6224(9) 0.054(5) Uani 1 1 d . . .
C3 C 0.2468(15) 0.3449(13) 0.6268(8) 0.051(5) Uani 1 1 d . . .
C33 C 0.3968(16) 0.6007(13) 0.4130(9) 0.049(4) Uani 1 1 d . . .
C36 C 0.2718(19) 0.5314(13) 0.1934(10) 0.057(5) Uani 1 1 d . . .
N3 N 0.0948(16) 0.2250(10) 0.2305(7) 0.053(4) Uani 1 1 d . . .
C10 C 0.0787(15) 0.0207(12) 0.3444(9) 0.049(4) Uani 1 1 d . . .
C24 C 0.1602(16) 0.7733(13) 0.1950(10) 0.055(5) Uani 1 1 d . . .
C12 C 0.1800(13) 0.2271(11) 0.5071(8) 0.035(4) Uani 1 1 d . . .
C2 C 0.2315(15) 0.4344(13) 0.5900(10) 0.054(5) Uani 1 1 d . . .
F1 F 0.867(4) 0.8815(16) 0.0931(14) 0.34(2) Uani 1 1 d . . .
C22 C 0.134(3) 0.1722(16) 0.1015(10) 0.077(7) Uani 1 1 d . . .
C40 C 0.250(3) 0.4508(17) 0.0600(10) 0.100(9) Uani 1 1 d . . .
C25 C 0.188(2) 0.8868(16) 0.1826(12) 0.072(6) Uani 1 1 d . . .
C4 C 0.2187(14) 0.2362(12) 0.5867(8) 0.041(4) Uani 1 1 d . . .
C28 C 0.4281(18) 0.9909(16) 0.3436(15) 0.081(7) Uani 1 1 d . . .
C26 C 0.2732(19) 0.9603(16) 0.2292(14) 0.075(6) Uani 1 1 d . . .
C31 C 0.5128(17) 0.7782(15) 0.4656(11) 0.065(5) Uani 1 1 d . . .
C27 C 0.3384(19) 0.9213(14) 0.2880(13) 0.066(5) Uani 1 1 d . . .
C9 C 0.0825(15) -0.0800(12) 0.3768(10) 0.048(4) Uani 1 1 d . . .
C38 C 0.441(2) 0.5214(19) 0.1211(13) 0.096(7) Uani 1 1 d . . .
C32 C 0.4829(17) 0.6612(15) 0.4688(10) 0.060(5) Uani 1 1 d . . .
C16 C -0.288(2) 0.2101(18) 0.3157(17) 0.087(7) Uani 1 1 d . . .
C37 C 0.390(2) 0.5533(15) 0.1898(11) 0.082(7) Uani 1 1 d . . .
C45 C -0.1660(19) 0.4381(17) 0.1612(14) 0.078(6) Uani 1 1 d . . .
F6 F 0.745(3) 0.702(2) 0.1798(13) 0.264(13) Uani 1 1 d . . .
C17 C -0.223(2) 0.1848(15) 0.2596(12) 0.080(7) Uani 1 1 d . . .
F4 F 0.8941(17) 0.7228(16) 0.1025(8) 0.171(8) Uani 1 1 d . . .
C13 C -0.0367(19) 0.2605(12) 0.3445(10) 0.059(6) Uani 1 1 d . . .
C18 C -0.0979(18) 0.2088(14) 0.2715(12) 0.062(6) Uani 1 1 d . . .
C29 C 0.4886(17) 0.9501(14) 0.3985(13) 0.073(6) Uani 1 1 d . . .
C21 C 0.016(3) 0.1313(16) 0.0801(12) 0.081(7) Uani 1 1 d . . .
C30 C 0.4576(16) 0.8284(12) 0.4099(10) 0.054(5) Uani 1 1 d . . .
F2 F 0.736(2) 0.8606(19) 0.1780(9) 0.209(10) Uani 1 1 d . . .
F3 F 0.9003(15) 0.824(3) 0.2097(10) 0.301(17) Uani 1 1 d . . .
F5 F 0.7186(17) 0.747(2) 0.0713(9) 0.195(9) Uani 1 1 d . . .
C20 C -0.064(2) 0.1384(16) 0.1337(12) 0.084(7) Uani 1 1 d . . .
C15 C -0.226(3) 0.2678(16) 0.3905(15) 0.092(8) Uani 1 1 d . . .
H14 H -0.0628 0.3251 0.4466 0.060 Uiso 1 1 d R . .
H44 H -0.2042 0.3692 0.0471 0.108 Uiso 1 1 d R . .
H1 H 0.1892 0.4837 0.4807 0.075 Uiso 1 1 d R . .
H46 H -0.0913 0.5155 0.2680 0.078 Uiso 1 1 d R . .
H8 H 0.1260 -0.1475 0.4757 0.057 Uiso 1 1 d R . .
H43 H -0.0055 0.3858 0.0288 0.092 Uiso 1 1 d R . .
H39 H 0.4023 0.4418 0.0137 0.124 Uiso 1 1 d R . .
H6 H 0.2013 -0.0318 0.6062 0.059 Uiso 1 1 d R . .
H23 H 0.2567 0.2492 0.1921 0.074 Uiso 1 1 d R . .
H5 H 0.2546 0.1412 0.6769 0.065 Uiso 1 1 d R . .
H3 H 0.2782 0.3548 0.6808 0.061 Uiso 1 1 d R . .
H33 H 0.3814 0.5202 0.4127 0.058 Uiso 1 1 d R . .
H10 H 0.0479 0.0176 0.2907 0.059 Uiso 1 1 d R . .
H24 H 0.0969 0.7213 0.1625 0.066 Uiso 1 1 d R . .
H2 H 0.2423 0.5069 0.6180 0.065 Uiso 1 1 d R . .
H22 H 0.1911 0.1684 0.0640 0.093 Uiso 1 1 d R . .
H40 H 0.2007 0.4158 0.0137 0.119 Uiso 1 1 d R . .
H25 H 0.1469 0.9146 0.1406 0.087 Uiso 1 1 d R . .
H28 H 0.4465 1.0714 0.3424 0.097 Uiso 1 1 d R . .
H26 H 0.2892 1.0392 0.2214 0.091 Uiso 1 1 d R . .
H31 H 0.5730 0.8244 0.5033 0.078 Uiso 1 1 d R . .
H9 H 0.0578 -0.1505 0.3453 0.058 Uiso 1 1 d R . .
H38 H 0.5264 0.5382 0.1180 0.115 Uiso 1 1 d R . .
H32 H 0.5196 0.6232 0.5072 0.072 Uiso 1 1 d R . .
H16 H -0.3735 0.1902 0.3076 0.105 Uiso 1 1 d R . .
H37 H 0.4416 0.5900 0.2349 0.099 Uiso 1 1 d R . .
H45 H -0.2483 0.4281 0.1719 0.094 Uiso 1 1 d R . .
H17 H -0.2623 0.1502 0.2099 0.096 Uiso 1 1 d R . .
H29 H 0.5532 0.9999 0.4313 0.088 Uiso 1 1 d R . .
H21 H -0.0123 0.0985 0.0279 0.097 Uiso 1 1 d R . .
H20 H -0.1491 0.1104 0.1226 0.101 Uiso 1 1 d R . .
H15 H -0.2686 0.2903 0.4319 0.110 Uiso 1 1 d 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 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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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_
_diffrn_radiation_wavelength
0.71073
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
_geom_angle_publ_flag
O1 Ru1 C13 96.0(5) . . ?
O1 Ru1 N1 94.6(4) . . ?
C13 Ru1 N1 95.9(6) . . ?
O1 Ru1 N3 93.0(4) . . ?
C13 Ru1 N3 81.6(7) . . ?
N1 Ru1 N3 172.2(5) . . ?
O1 Ru1 N2 172.4(4) . . ?
C13 Ru1 N2 87.6(5) . . ?
N1 Ru1 N2 78.3(4) . . ?
N3 Ru1 N2 94.2(5) . . ?
O1 Ru1 Cl1 93.7(4) . . ?
C13 Ru1 Cl1 169.7(4) . . ?
N1 Ru1 Cl1 86.9(4) . . ?
N3 Ru1 Cl1 94.4(5) . . ?
N2 Ru1 Cl1 83.2(4) . . ?
O1 Ru2 N6 90.7(5) . . ?
O1 Ru2 C36 95.1(5) . . ?
N6 Ru2 C36 80.0(7) . . ?
O1 Ru2 N5 94.0(5) . . ?
N6 Ru2 N5 175.0(5) . . ?
C36 Ru2 N5 97.8(7) . . ?
O1 Ru2 N4 172.9(5) . . ?
N6 Ru2 N4 96.4(5) . . ?
C36 Ru2 N4 86.1(5) . . ?
N5 Ru2 N4 78.9(5) . . ?
O1 Ru2 Cl2 93.2(3) . . ?
N6 Ru2 Cl2 96.4(5) . . ?
C36 Ru2 Cl2 171.0(5) . . ?
N5 Ru2 Cl2 85.0(4) . . ?
N4 Ru2 Cl2 86.1(3) . . ?
F6 P1 F1 172(2) . . ?
F6 P1 F3 89.8(16) . . ?
F1 P1 F3 98(2) . . ?
F6 P1 F2 84.7(15) . . ?
F1 P1 F2 93.6(14) . . ?
F3 P1 F2 89.3(11) . . ?
F6 P1 F5 84.9(14) . . ?
F1 P1 F5 87.6(16) . . ?
F3 P1 F5 174.1(18) . . ?
F2 P1 F5 92.8(11) . . ?
F6 P1 F4 95.8(15) . . ?
F1 P1 F4 86.0(13) . . ?
F3 P1 F4 90.0(10) . . ?
F2 P1 F4 179.1(13) . . ?
F5 P1 F4 88.0(9) . . ?
C10 N2 C11 118.2(12) . . ?
C10 N2 Ru1 129.2(10) . . ?
C11 N2 Ru1 112.5(9) . . ?
C33 N5 C34 116.8(13) . . ?
C33 N5 Ru2 129.5(10) . . ?
C34 N5 Ru2 113.7(10) . . ?
C46 N6 C42 116.4(18) . . ?
C46 N6 Ru2 126.4(13) . . ?
C42 N6 Ru2 117.2(14) . . ?
C1 N1 C12 117.0(12) . . ?
C1 N1 Ru1 128.4(10) . . ?
C12 N1 Ru1 114.5(8) . . ?
C40 C41 C36 117(2) . . ?
C40 C41 C42 128(2) . . ?
C36 C41 C42 114.2(16) . . ?
N6 C42 C43 120(2) . . ?
N6 C42 C41 113.9(16) . . ?
C43 C42 C41 126(2) . . ?
N2 C11 C12 117.8(12) . . ?
N2 C11 C7 122.0(13) . . ?
C12 C11 C7 120.1(13) . . ?
C35 N4 C24 119.7(14) . . ?
C35 N4 Ru2 112.2(10) . . ?
C24 N4 Ru2 127.7(12) . . ?
Ru2 O1 Ru1 168.8(6) . . ?
C13 C14 C15 126(2) . . ?
C43 C44 C45 115(2) . . ?
N4 C35 C27 122.5(17) . . ?
N4 C35 C34 119.0(14) . . ?
C27 C35 C34 118.4(17) . . ?
N5 C34 C30 121.1(15) . . ?
N5 C34 C35 115.5(13) . . ?
C30 C34 C35 123.4(15) . . ?
N1 C1 C2 123.1(15) . . ?
N6 C46 C45 123(2) . . ?
C9 C8 C7 120.0(14) . . ?
N3 C19 C20 120.4(18) . . ?
N3 C19 C18 113.3(17) . . ?
C20 C19 C18 126(2) . . ?
C44 C43 C42 124(2) . . ?
C40 C39 C38 119(2) . . ?
C8 C7 C6 124.8(14) . . ?
C8 C7 C11 117.2(14) . . ?
C6 C7 C11 117.9(14) . . ?
C5 C6 C7 121.4(15) . . ?
N3 C23 C22 122(2) . . ?
C6 C5 C4 121.1(15) . . ?
C2 C3 C4 120.7(14) . . ?
N5 C33 C32 125.4(14) . . ?
C37 C36 C41 118.5(17) . . ?
C37 C36 Ru2 126.7(14) . . ?
C41 C36 Ru2 114.7(14) . . ?
C19 N3 C23 119.2(15) . . ?
C19 N3 Ru1 115.0(12) . . ?
C23 N3 Ru1 125.7(14) . . ?
N2 C10 C9 122.5(15) . . ?
N4 C24 C25 121.1(17) . . ?
N1 C12 C11 115.7(12) . . ?
N1 C12 C4 123.1(12) . . ?
C11 C12 C4 121.1(13) . . ?
C3 C2 C1 118.2(14) . . ?
C21 C22 C23 119.8(19) . . ?
C39 C40 C41 123(2) . . ?
C26 C25 C24 120.5(18) . . ?
C12 C4 C3 117.5(13) . . ?
C12 C4 C5 118.3(13) . . ?
C3 C4 C5 124.2(14) . . ?
C29 C28 C27 123.2(18) . . ?
C25 C26 C27 119.5(17) . . ?
C30 C31 C32 121.3(17) . . ?
C26 C27 C35 116.5(19) . . ?
C26 C27 C28 125.2(17) . . ?
C35 C27 C28 118.1(19) . . ?
C8 C9 C10 120.0(15) . . ?
C39 C38 C37 119(2) . . ?
C33 C32 C31 116.3(16) . . ?
C17 C16 C15 119(2) . . ?
C36 C37 C38 122(2) . . ?
C44 C45 C46 121(2) . . ?
C16 C17 C18 121(2) . . ?
C14 C13 C18 116.7(19) . . ?
C14 C13 Ru1 130.5(13) . . ?
C18 C13 Ru1 112.7(15) . . ?
C17 C18 C13 120.7(19) . . ?
C17 C18 C19 123(2) . . ?
C13 C18 C19 116.6(19) . . ?
C28 C29 C30 120.6(18) . . ?
C22 C21 C20 118.8(19) . . ?
C31 C30 C34 118.8(15) . . ?
C31 C30 C29 125.2(18) . . ?
C34 C30 C29 115.9(17) . . ?
C21 C20 C19 120(2) . . ?
C14 C15 C16 116.3(19) . . ?
C13 C14 H14 117.7 . . ?
C15 C14 H14 116.3 . . ?
C43 C44 H44 120.5 . . ?
C45 C44 H44 124.2 . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.2 . . ?
N6 C46 H46 118.8 . . ?
C45 C46 H46 117.8 . . ?
C9 C8 H8 120.9 . . ?
C7 C8 H8 119.1 . . ?
C44 C43 H43 118.3 . . ?
C42 C43 H43 118.1 . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.3 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 118.9 . . ?
N3 C23 H23 119.0 . . ?
C22 C23 H23 119.4 . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.2 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
N5 C33 H33 118.7 . . ?
C32 C33 H33 115.9 . . ?
N2 C10 H10 119.0 . . ?
C9 C10 H10 118.5 . . ?
N4 C24 H24 118.8 . . ?
C25 C24 H24 120.1 . . ?
C3 C2 H2 121.3 . . ?
C1 C2 H2 120.5 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 120.6 . . ?
C39 C40 H40 118.0 . . ?
C41 C40 H40 118.7 . . ?
C26 C25 H25 118.4 . . ?
C24 C25 H25 121.0 . . ?
C29 C28 H28 117.0 . . ?
C27 C28 H28 119.8 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 120.8 . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.5 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 120.6 . . ?
C39 C38 H38 118.5 . . ?
C37 C38 H38 122.1 . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 123.5 . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.7 . . ?
C36 C37 H37 119.0 . . ?
C38 C37 H37 119.2 . . ?
C44 C45 H45 117.9 . . ?
C46 C45 H45 121.4 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.3 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.5 . . ?
C22 C21 H21 120.7 . . ?
C20 C21 H21 120.5 . . ?
C21 C20 H20 123.1 . . ?
C19 C20 H20 116.7 . . ?
C14 C15 H15 121.8 . . ?
C16 C15 H15 121.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O1 1.833(8) . ?
Ru1 C13 1.98(2) . ?
Ru1 N1 2.060(11) . ?
Ru1 N3 2.065(13) . ?
Ru1 N2 2.089(11) . ?
Ru1 Cl1 2.531(5) . ?
Ru2 O1 1.813(8) . ?
Ru2 N6 2.020(17) . ?
Ru2 C36 2.022(18) . ?
Ru2 N5 2.051(13) . ?
Ru2 N4 2.128(12) . ?
Ru2 Cl2 2.473(4) . ?
P1 F6 1.431(17) . ?
P1 F1 1.452(18) . ?
P1 F3 1.469(15) . ?
P1 F2 1.508(16) . ?
P1 F5 1.530(16) . ?
P1 F4 1.563(16) . ?
N2 C10 1.344(17) . ?
N2 C11 1.363(17) . ?
N5 C33 1.338(18) . ?
N5 C34 1.389(17) . ?
N6 C46 1.32(2) . ?
N6 C42 1.36(2) . ?
N1 C1 1.342(19) . ?
N1 C12 1.371(16) . ?
C41 C40 1.40(3) . ?
C41 C36 1.42(2) . ?
C41 C42 1.46(2) . ?
C42 C43 1.39(2) . ?
C11 C12 1.390(18) . ?
C11 C7 1.421(19) . ?
N4 C35 1.312(19) . ?
N4 C24 1.317(19) . ?
C14 C13 1.31(2) . ?
C14 C15 1.37(3) . ?
C44 C43 1.35(3) . ?
C44 C45 1.36(3) . ?
C35 C27 1.41(2) . ?
C35 C34 1.42(2) . ?
C34 C30 1.39(2) . ?
C1 C2 1.43(2) . ?
C46 C45 1.41(2) . ?
C8 C9 1.35(2) . ?
C8 C7 1.41(2) . ?
C19 N3 1.33(2) . ?
C19 C20 1.40(2) . ?
C19 C18 1.47(2) . ?
C39 C40 1.33(3) . ?
C39 C38 1.34(3) . ?
C7 C6 1.42(2) . ?
C6 C5 1.35(2) . ?
C23 N3 1.34(2) . ?
C23 C22 1.39(2) . ?
C5 C4 1.42(2) . ?
C3 C2 1.34(2) . ?
C3 C4 1.415(19) . ?
C33 C32 1.37(2) . ?
C36 C37 1.33(3) . ?
C10 C9 1.39(2) . ?
C24 C25 1.38(2) . ?
C12 C4 1.396(19) . ?
C22 C21 1.35(3) . ?
C25 C26 1.34(2) . ?
C28 C29 1.33(3) . ?
C28 C27 1.43(3) . ?
C26 C27 1.39(3) . ?
C31 C30 1.37(2) . ?
C31 C32 1.40(2) . ?
C38 C37 1.44(3) . ?
C16 C17 1.33(3) . ?
C16 C15 1.47(3) . ?
C17 C18 1.40(3) . ?
C13 C18 1.43(2) . ?
C29 C30 1.48(2) . ?
C21 C20 1.36(3) . ?
C14 H14 0.9603 . ?
C44 H44 0.9597 . ?
C1 H1 0.9602 . ?
C46 H46 0.9603 . ?
C8 H8 0.9604 . ?
C43 H43 0.9608 . ?
C39 H39 0.9611 . ?
C6 H6 0.9597 . ?
C23 H23 0.9607 . ?
C5 H5 0.9609 . ?
C3 H3 0.9607 . ?
C33 H33 0.9596 . ?
C10 H10 0.9593 . ?
C24 H24 0.9610 . ?
C2 H2 0.9605 . ?
C22 H22 0.9599 . ?
C40 H40 0.9588 . ?
C25 H25 0.9595 . ?
C28 H28 0.9603 . ?
C26 H26 0.9601 . ?
C31 H31 0.9602 . ?
C9 H9 0.9606 . ?
C38 H38 0.9603 . ?
C32 H32 0.9608 . ?
C16 H16 0.9599 . ?
C37 H37 0.9600 . ?
C45 H45 0.9602 . ?
C17 H17 0.9596 . ?
C29 H29 0.9604 . ?
C21 H21 0.9594 . ?
C20 H20 0.9610 . ?
C15 H15 0.9608 . ?
