#------------------------------------------------------------------------------
#$Date: 2021-12-06 10:37:17 +0200 (Mon, 06 Dec 2021) $
#$Revision: 271125 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/55/1565546.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_1565546
loop_
_publ_author_name
'Vijayan, Paranthaman'
'Yadav, Samanta'
'Yadav, Sunil'
'Gupta, Rajeev'
_publ_section_title
;
 Ruthenium(II) complexes of pyridine-carboxamide ligands bearing appended
 benzothiazole/benzimidazole rings: Structural diversity and catalysis
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119285
_journal_paper_doi               10.1016/j.ica.2019.119285
_journal_volume                  502
_journal_year                    2020
_chemical_formula_moiety         'C50 H40 N4 O2 P2 Ru'
_chemical_formula_sum            'C50 H40 N4 O2 P2 Ru'
_chemical_formula_weight         891.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 102.858(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1771(4)
_cell_length_b                   18.7693(6)
_cell_length_c                   17.1873(6)
_cell_measurement_reflns_used    4512
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.2314
_cell_measurement_theta_min      3.0125
_cell_volume                     4144.3(2)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  XcaliburSapphire3
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17835
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.316
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         7289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0801P)²+7.0923P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1029
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6147
_reflns_number_total             7289
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-502-119285.cif
_cod_data_source_block           7
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1565546
_shelx_shelxl_version_number     2016/4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
RU1 Ru 0.45541(2) 0.28890(2) 0.53909(2) 0.02223(9) Uani 1 1 d . . . . .
P1 P 0.29261(5) 0.25611(4) 0.56008(4) 0.02430(17) Uani 1 1 d . . . . .
P2 P 0.61868(5) 0.34056(4) 0.53609(4) 0.02545(17) Uani 1 1 d . . . . .
N2 N 0.52126(18) 0.18078(13) 0.53823(14) 0.0279(5) Uani 1 1 d . . . . .
O2 O 0.35779(18) 0.31841(14) 0.36804(13) 0.0444(6) Uani 1 1 d . . . . .
N1 N 0.52480(18) 0.26724(13) 0.66097(14) 0.0277(5) Uani 1 1 d . . . . .
O1 O 0.6091(2) 0.09413(13) 0.62395(14) 0.0493(6) Uani 1 1 d . . . . .
N3 N 0.5041(2) 0.17433(13) 0.39835(15) 0.0330(6) Uani 1 1 d . . . . .
N4 N 0.5694(2) 0.07815(15) 0.46898(18) 0.0388(7) Uani 1 1 d . . . . .
C25 C 0.7256(2) 0.27583(16) 0.56727(18) 0.0279(6) Uani 1 1 d . . . . .
C49 C 0.3976(2) 0.30640(16) 0.43350(18) 0.0288(6) Uani 1 1 d . . . . .
C6 C 0.5667(2) 0.15325(17) 0.60961(18) 0.0324(7) Uani 1 1 d . . . . .
C30 C 0.7519(2) 0.23099(17) 0.51045(19) 0.0348(7) Uani 1 1 d . . . . .
H30 H 0.720236 0.236863 0.456817 0.042 Uiso 1 1 calc R U . . .
C7 C 0.5304(2) 0.14561(16) 0.47019(18) 0.0299(7) Uani 1 1 d . . . . .
C13 C 0.6379(2) 0.37555(16) 0.44064(17) 0.0304(7) Uani 1 1 d . . . . .
C5 C 0.5669(2) 0.20272(17) 0.67792(18) 0.0316(7) Uani 1 1 d . . . . .
C37 C 0.2946(2) 0.25162(17) 0.66618(17) 0.0299(7) Uani 1 1 d . . . . .
C31 C 0.1814(2) 0.31607(16) 0.52386(17) 0.0281(6) Uani 1 1 d . . . . .
C19 C 0.6563(2) 0.41525(16) 0.60512(18) 0.0302(6) Uani 1 1 d . . . . .
C43 C 0.2427(2) 0.16868(16) 0.52260(18) 0.0327(7) Uani 1 1 d . . . . .
C1 C 0.5287(2) 0.31401(18) 0.72056(18) 0.0341(7) Uani 1 1 d . . . . .
H1 H 0.499773 0.358980 0.708730 0.041 Uiso 1 1 calc R U . . .
C00M C 0.5302(2) 0.12326(16) 0.34792(18) 0.0316(7) Uani 1 1 d . . . . .
C26 C 0.7719(2) 0.26431(17) 0.64686(18) 0.0340(7) Uani 1 1 d . . . . .
H26 H 0.753338 0.292532 0.685943 0.041 Uiso 1 1 calc R U . . .
C12 C 0.5224(3) 0.12598(19) 0.26595(19) 0.0411(8) Uani 1 1 d . . . . .
H102 H 0.495421 0.165869 0.236393 0.049 Uiso 1 1 calc R U . . .
C8 C 0.5711(3) 0.06306(17) 0.3910(2) 0.0387(8) Uani 1 1 d . . . . .
C29 C 0.8251(3) 0.17760(19) 0.5333(2) 0.0434(8) Uani 1 1 d . . . . .
H29 H 0.842097 0.147815 0.494842 0.052 Uiso 1 1 calc R U . . .
C14 C 0.6835(3) 0.44123(19) 0.4356(2) 0.0442(8) Uani 1 1 d . . . . .
H14 H 0.706198 0.468436 0.481406 0.053 Uiso 1 1 calc R U . . .
C36 C 0.1925(2) 0.37989(17) 0.48728(19) 0.0351(7) Uani 1 1 d . . . . .
H36 H 0.257769 0.393466 0.480293 0.042 Uiso 1 1 calc R U . . .
C38 C 0.2668(3) 0.3101(2) 0.7065(2) 0.0456(9) Uani 1 1 d . . . . .
H38 H 0.234905 0.349288 0.678138 0.055 Uiso 1 1 calc R U . . .
C24 C 0.5799(2) 0.46130(17) 0.6185(2) 0.0411(8) Uani 1 1 d . . . . .
H24 H 0.511620 0.455428 0.589995 0.049 Uiso 1 1 calc R U . . .
C18 C 0.6034(2) 0.33607(17) 0.37109(18) 0.0343(7) Uani 1 1 d . . . . .
H18 H 0.571356 0.292231 0.373409 0.041 Uiso 1 1 calc R U . . .
C27 C 0.8456(3) 0.21113(18) 0.6687(2) 0.0421(8) Uani 1 1 d . . . . .
H27 H 0.876959 0.204426 0.722287 0.051 Uiso 1 1 calc R U . . .
C48 C 0.2759(3) 0.14056(19) 0.4577(2) 0.0414(8) Uani 1 1 d . . . . .
H48 H 0.320844 0.166633 0.433966 0.050 Uiso 1 1 calc R U . . .
C42 C 0.3409(2) 0.19338(19) 0.71034(19) 0.0376(7) Uani 1 1 d . . . . .
H42 H 0.358527 0.153547 0.683984 0.045 Uiso 1 1 calc R U . . .
C11 C 0.5561(3) 0.0675(2) 0.2299(2) 0.0477(9) Uani 1 1 d . . . . .
H11 H 0.551631 0.068144 0.175093 0.057 Uiso 1 1 calc R U . . .
C32 C 0.0834(2) 0.29800(18) 0.5350(2) 0.0416(8) Uani 1 1 d . . . . .
H32 H 0.074211 0.255164 0.559781 0.050 Uiso 1 1 calc R U . . .
C2 C 0.5740(3) 0.2978(2) 0.7983(2) 0.0468(9) Uani 1 1 d . . . . .
H2 H 0.575416 0.331127 0.838575 0.056 Uiso 1 1 calc R U . . .
C22 C 0.7033(3) 0.52509(18) 0.7169(2) 0.0462(9) Uani 1 1 d . . . . .
H22 H 0.718237 0.560496 0.755643 0.055 Uiso 1 1 calc R U . . .
C28 C 0.8726(3) 0.16833(19) 0.6120(2) 0.0459(9) Uani 1 1 d . . . . .
H28 H 0.922909 0.133173 0.626901 0.055 Uiso 1 1 calc R U . . .
C34 C 0.0114(3) 0.4054(2) 0.4722(2) 0.0497(9) Uani 1 1 d . . . . .
H34 H -0.045491 0.435139 0.454378 0.060 Uiso 1 1 calc R U . . .
C17 C 0.6168(3) 0.3619(2) 0.29851(19) 0.0436(8) Uani 1 1 d . . . . .
H17 H 0.594548 0.335067 0.252373 0.052 Uiso 1 1 calc R U . . .
C20 C 0.7585(2) 0.42838(18) 0.6468(2) 0.0386(8) Uani 1 1 d . . . . .
H20 H 0.812374 0.400471 0.636448 0.046 Uiso 1 1 calc R U . . .
C35 C 0.1078(3) 0.42425(19) 0.4607(2) 0.0492(9) Uani 1 1 d . . . . .
H35 H 0.116217 0.466782 0.435089 0.059 Uiso 1 1 calc R U . . .
C33 C -0.0006(3) 0.3429(2) 0.5098(2) 0.0495(9) Uani 1 1 d . . . . .
H33 H -0.065499 0.330536 0.518551 0.059 Uiso 1 1 calc R U . . .
C21 C 0.7807(3) 0.48177(18) 0.7026(2) 0.0447(8) Uani 1 1 d . . . . .
H21 H 0.848887 0.488551 0.730965 0.054 Uiso 1 1 calc R U . . .
C9 C 0.6045(3) 0.00413(19) 0.3549(2) 0.0531(10) Uani 1 1 d . . . . .
H9 H 0.631049 -0.036028 0.384150 0.064 Uiso 1 1 calc R U . . .
C15 C 0.6956(3) 0.4667(2) 0.3623(2) 0.0562(10) Uani 1 1 d . . . . .
H15 H 0.726255 0.510951 0.359331 0.067 Uiso 1 1 calc R U . . .
C4 C 0.6134(3) 0.1833(2) 0.75559(19) 0.0437(8) Uani 1 1 d . . . . .
H4 H 0.641688 0.138054 0.766614 0.052 Uiso 1 1 calc R U . . .
C23 C 0.6033(3) 0.51570(19) 0.6735(2) 0.0508(9) Uani 1 1 d . . . . .
H230 H 0.550975 0.546324 0.681254 0.061 Uiso 1 1 calc R U . . .
C16 C 0.6628(3) 0.4272(2) 0.2946(2) 0.0530(10) Uani 1 1 d . . . . .
H16 H 0.671625 0.444495 0.245848 0.064 Uiso 1 1 calc R U . . .
C40 C 0.3352(3) 0.2526(3) 0.8315(2) 0.0594(11) Uani 1 1 d . . . . .
H40 H 0.350832 0.253483 0.886988 0.071 Uiso 1 1 calc R U . . .
C3 C 0.6170(3) 0.2317(2) 0.8157(2) 0.0545(10) Uani 1 1 d . . . . .
H3 H 0.648488 0.219725 0.868030 0.065 Uiso 1 1 calc R U . . .
C39 C 0.2868(3) 0.3097(3) 0.7894(2) 0.0610(12) Uani 1 1 d . . . . .
H39 H 0.267109 0.348435 0.816374 0.073 Uiso 1 1 calc R U . . .
C41 C 0.3609(3) 0.1938(2) 0.7918(2) 0.0506(9) Uani 1 1 d . . . . .
H41 H 0.391765 0.154489 0.820534 0.061 Uiso 1 1 calc R U . . .
C44 C 0.1746(3) 0.1284(2) 0.5563(2) 0.0499(9) Uani 1 1 d . . . . .
H44 H 0.152029 0.145782 0.600198 0.060 Uiso 1 1 calc R U . . .
C10 C 0.5963(3) 0.0079(2) 0.2737(2) 0.0553(10) Uani 1 1 d . . . . .
H10 H 0.618379 -0.030558 0.247562 0.066 Uiso 1 1 calc R U . . .
C47 C 0.2425(3) 0.0741(2) 0.4285(2) 0.0607(11) Uani 1 1 d . . . . .
H47 H 0.266590 0.055290 0.385848 0.073 Uiso 1 1 calc R U . . .
C45 C 0.1406(4) 0.0630(2) 0.5247(3) 0.0749(14) Uani 1 1 d . . . . .
H45 H 0.093884 0.037031 0.546803 0.090 Uiso 1 1 calc R U . . .
C46 C 0.1745(4) 0.0355(2) 0.4613(3) 0.0803(15) Uani 1 1 d . . . . .
H46 H 0.151555 -0.008895 0.440677 0.096 Uiso 1 1 calc R U . . .
H12 H 0.421(2) 0.3665(18) 0.5567(18) 0.043(9) Uiso 1 1 d . . . . .
H23 H 0.592(3) 0.0564(19) 0.512(2) 0.040(10) Uiso 1 1 d . . . . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
_geom_angle_site_symmetry_3
C49 RU1 N1 178.85(11) . .
C49 RU1 N2 103.60(11) . .
N1 RU1 N2 75.40(9) . .
C49 RU1 P1 90.36(9) . .
N1 RU1 P1 90.33(6) . .
N2 RU1 P1 97.74(6) . .
C49 RU1 P2 94.84(9) . .
N1 RU1 P2 84.63(6) . .
N2 RU1 P2 90.91(6) . .
P1 RU1 P2 168.58(3) . .
C49 RU1 H12 87.2(11) . .
N1 RU1 H12 93.8(11) . .
N2 RU1 H12 168.9(11) . .
P1 RU1 H12 84.4(12) . .
P2 RU1 H12 85.7(12) . .
C37 P1 C43 103.58(14) . .
C37 P1 C31 101.52(13) . .
C43 P1 C31 103.41(13) . .
C37 P1 RU1 110.99(9) . .
C43 P1 RU1 116.90(10) . .
C31 P1 RU1 118.40(10) . .
C19 P2 C13 103.50(14) . .
C19 P2 C25 103.66(14) . .
C13 P2 C25 104.26(13) . .
C19 P2 RU1 114.53(10) . .
C13 P2 RU1 118.17(10) . .
C25 P2 RU1 111.23(9) . .
C6 N2 C7 119.2(2) . .
C6 N2 RU1 116.32(19) . .
C7 N2 RU1 123.86(19) . .
C5 N1 C1 118.9(3) . .
C5 N1 RU1 116.98(19) . .
C1 N1 RU1 124.1(2) . .
C7 N3 C00M 104.6(2) . .
C7 N4 C8 107.0(3) . .
C7 N4 H23 120(2) . .
C8 N4 H23 132(2) . .
C26 C25 C30 118.4(3) . .
C26 C25 P2 121.9(2) . .
C30 C25 P2 119.2(2) . .
O2 C49 RU1 177.3(3) . .
O1 C6 N2 127.9(3) . .
O1 C6 C5 118.4(3) . .
N2 C6 C5 113.6(3) . .
C29 C30 C25 120.4(3) . .
C29 C30 H30 119.8 . .
C25 C30 H30 119.8 . .
N3 C7 N4 112.6(3) . .
N3 C7 N2 123.1(3) . .
N4 C7 N2 124.3(3) . .
C14 C13 C18 118.9(3) . .
C14 C13 P2 121.5(2) . .
C18 C13 P2 119.5(2) . .
N1 C5 C4 121.4(3) . .
N1 C5 C6 117.6(3) . .
C4 C5 C6 121.0(3) . .
C38 C37 C42 118.7(3) . .
C38 C37 P1 121.1(3) . .
C42 C37 P1 119.3(2) . .
C36 C31 C32 118.2(3) . .
C36 C31 P1 121.9(2) . .
C32 C31 P1 119.9(2) . .
C24 C19 C20 117.3(3) . .
C24 C19 P2 118.9(2) . .
C20 C19 P2 123.9(2) . .
C48 C43 C44 118.3(3) . .
C48 C43 P1 118.0(2) . .
C44 C43 P1 123.7(3) . .
N1 C1 C2 122.2(3) . .
N1 C1 H1 118.9 . .
C2 C1 H1 118.9 . .
N3 C00M C12 129.5(3) . .
N3 C00M C8 110.4(3) . .
C12 C00M C8 120.1(3) . .
C27 C26 C25 120.6(3) . .
C27 C26 H26 119.7 . .
C25 C26 H26 119.7 . .
C11 C12 C00M 117.8(3) . .
C11 C12 H102 121.1 . .
C00M C12 H102 121.1 . .
N4 C8 C9 132.5(3) . .
N4 C8 C00M 105.3(3) . .
C9 C8 C00M 122.2(3) . .
C28 C29 C30 120.5(3) . .
C28 C29 H29 119.7 . .
C30 C29 H29 119.7 . .
C13 C14 C15 120.2(3) . .
C13 C14 H14 119.9 . .
C15 C14 H14 119.9 . .
C31 C36 C35 120.9(3) . .
C31 C36 H36 119.5 . .
C35 C36 H36 119.5 . .
C37 C38 C39 119.8(4) . .
C37 C38 H38 120.1 . .
C39 C38 H38 120.1 . .
C23 C24 C19 121.0(3) . .
C23 C24 H24 119.5 . .
C19 C24 H24 119.5 . .
C17 C18 C13 120.2(3) . .
C17 C18 H18 119.9 . .
C13 C18 H18 119.9 . .
C28 C27 C26 120.5(3) . .
C28 C27 H27 119.8 . .
C26 C27 H27 119.8 . .
C47 C48 C43 120.3(4) . .
C47 C48 H48 119.9 . .
C43 C48 H48 119.9 . .
C41 C42 C37 121.0(3) . .
C41 C42 H42 119.5 . .
C37 C42 H42 119.5 . .
C12 C11 C10 121.3(3) . .
C12 C11 H11 119.4 . .
C10 C11 H11 119.4 . .
C33 C32 C31 120.8(3) . .
C33 C32 H32 119.6 . .
C31 C32 H32 119.6 . .
C3 C2 C1 118.9(3) . .
C3 C2 H2 120.6 . .
C1 C2 H2 120.6 . .
C21 C22 C23 119.3(3) . .
C21 C22 H22 120.3 . .
C23 C22 H22 120.3 . .
C27 C28 C29 119.6(3) . .
C27 C28 H28 120.2 . .
C29 C28 H28 120.2 . .
C33 C34 C35 119.8(3) . .
C33 C34 H34 120.1 . .
C35 C34 H34 120.1 . .
C16 C17 C18 120.1(3) . .
C16 C17 H17 120.0 . .
C18 C17 H17 120.0 . .
C21 C20 C19 121.1(3) . .
C21 C20 H20 119.4 . .
C19 C20 H20 119.4 . .
C34 C35 C36 120.0(3) . .
C34 C35 H35 120.0 . .
C36 C35 H35 120.0 . .
C34 C33 C32 120.2(3) . .
C34 C33 H33 119.9 . .
C32 C33 H33 119.9 . .
C22 C21 C20 120.5(3) . .
C22 C21 H21 119.8 . .
C20 C21 H21 119.8 . .
C10 C9 C8 116.9(3) . .
C10 C9 H9 121.6 . .
C8 C9 H9 121.6 . .
C16 C15 C14 120.5(4) . .
C16 C15 H15 119.8 . .
C14 C15 H15 119.8 . .
C3 C4 C5 119.1(3) . .
C3 C4 H4 120.5 . .
C5 C4 H4 120.5 . .
C22 C23 C24 120.6(3) . .
C22 C23 H230 119.7 . .
C24 C23 H230 119.7 . .
C15 C16 C17 120.1(3) . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C39 C40 C41 120.1(3) . .
C39 C40 H40 119.9 . .
C41 C40 H40 119.9 . .
C4 C3 C2 119.5(3) . .
C4 C3 H3 120.2 . .
C2 C3 H3 120.2 . .
C40 C39 C38 120.4(4) . .
C40 C39 H39 119.8 . .
C38 C39 H39 119.8 . .
C42 C41 C40 120.0(4) . .
C42 C41 H41 120.0 . .
C40 C41 H41 120.0 . .
C45 C44 C43 120.2(4) . .
C45 C44 H44 119.9 . .
C43 C44 H44 119.9 . .
C9 C10 C11 121.7(3) . .
C9 C10 H10 119.1 . .
C11 C10 H10 119.1 . .
C46 C47 C48 120.9(4) . .
C46 C47 H47 119.6 . .
C48 C47 H47 119.6 . .
C46 C45 C44 121.0(4) . .
C46 C45 H45 119.5 . .
C44 C45 H45 119.5 . .
C45 C46 C47 119.3(4) . .
C45 C46 H46 120.3 . .
C47 C46 H46 120.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
RU1 C49 1.835(3) .
RU1 N1 2.130(2) .
RU1 N2 2.208(2) .
RU1 P1 2.3356(7) .
RU1 P2 2.3708(7) .
RU1 H12 1.57(3) .
P1 C37 1.820(3) .
P1 C43 1.831(3) .
P1 C31 1.842(3) .
P2 C19 1.832(3) .
P2 C13 1.836(3) .
P2 C25 1.848(3) .
N2 C6 1.343(4) .
N2 C7 1.371(4) .
O2 C49 1.153(4) .
N1 C5 1.337(4) .
N1 C1 1.341(4) .
O1 C6 1.242(4) .
N3 C7 1.321(4) .
N3 C00M 1.386(4) .
N4 C7 1.369(4) .
N4 C8 1.374(4) .
N4 H23 0.83(3) .
C25 C26 1.385(4) .
C25 C30 1.390(4) .
C6 C5 1.496(4) .
C30 C29 1.385(5) .
C30 H30 0.9300 .
C13 C14 1.383(4) .
C13 C18 1.394(4) .
C5 C4 1.388(4) .
C37 C38 1.390(5) .
C37 C42 1.392(5) .
C31 C36 1.376(4) .
C31 C32 1.389(4) .
C19 C24 1.385(4) .
C19 C20 1.399(4) .
C43 C48 1.389(5) .
C43 C44 1.394(5) .
C1 C2 1.371(5) .
C1 H1 0.9300 .
C00M C12 1.390(4) .
C00M C8 1.392(4) .
C26 C27 1.385(4) .
C26 H26 0.9300 .
C12 C11 1.381(5) .
C12 H102 0.9300 .
C8 C9 1.387(5) .
C29 C28 1.370(5) .
C29 H29 0.9300 .
C14 C15 1.389(5) .
C14 H14 0.9300 .
C36 C35 1.386(5) .
C36 H36 0.9300 .
C38 C39 1.390(5) .
C38 H38 0.9300 .
C24 C23 1.379(5) .
C24 H24 0.9300 .
C18 C17 1.385(4) .
C18 H18 0.9300 .
C27 C28 1.370(5) .
C27 H27 0.9300 .
C48 C47 1.380(5) .
C48 H48 0.9300 .
C42 C41 1.367(5) .
C42 H42 0.9300 .
C11 C10 1.387(5) .
C11 H11 0.9300 .
C32 C33 1.382(5) .
C32 H32 0.9300 .
C2 C3 1.370(5) .
C2 H2 0.9300 .
C22 C21 1.369(5) .
C22 C23 1.373(5) .
C22 H22 0.9300 .
C28 H28 0.9300 .
C34 C33 1.366(5) .
C34 C35 1.375(5) .
C34 H34 0.9300 .
C17 C16 1.376(5) .
C17 H17 0.9300 .
C20 C21 1.374(5) .
C20 H20 0.9300 .
C35 H35 0.9300 .
C33 H33 0.9300 .
C21 H21 0.9300 .
C9 C10 1.378(5) .
C9 H9 0.9300 .
C15 C16 1.366(6) .
C15 H15 0.9300 .
C4 C3 1.368(5) .
C4 H4 0.9300 .
C23 H230 0.9300 .
C16 H16 0.9300 .
C40 C39 1.369(6) .
C40 C41 1.378(6) .
C40 H40 0.9300 .
C3 H3 0.9300 .
C39 H39 0.9300 .
C41 H41 0.9300 .
C44 C45 1.377(5) .
C44 H44 0.9300 .
C10 H10 0.9300 .
C47 C46 1.368(6) .
C47 H47 0.9300 .
C45 C46 1.367(7) .
C45 H45 0.9300 .
C46 H46 0.9300 .
