#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:05:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179092 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/54/4305494.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_4305494
loop_
_publ_author_name
'Jie-Sheng Huang'
'Guang-Ao Yu'
'Jin Xie'
'Kwok-Ming Wong'
'Nianyong Zhu'
'Chi-Ming Che'
_publ_section_title
;
Primary and Secondary Phosphine Complexes of Iron Porphyrins and Ruthenium
Phthalocyanine: Synthesis, Structure, and P-H Bond Functionalization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9166
_journal_page_last               9181
_journal_paper_doi               10.1021/ic800484k
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C56 H38 N8 P2 Ru'
_chemical_formula_sum            'C56 H38 N8 P2 Ru'
_chemical_formula_weight         985.95
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.99(3)
_cell_angle_beta                 101.17(3)
_cell_angle_gamma                97.94(3)
_cell_formula_units_Z            2
_cell_length_a                   12.739(3)
_cell_length_b                   12.791(3)
_cell_length_c                   15.547(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2310.0(11)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.888
_diffrn_measured_fraction_theta_max 0.888
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16474
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.458
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    ride-on
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         7792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0346
_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)+(0.0307P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0876
_reflns_number_gt                5673
_reflns_number_total             7792
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800484k_si_001_5.cif
_cod_data_source_block           complex_4
_cod_original_cell_volume        2310.0(8)
_cod_database_code               4305494
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
H1 H -0.0371(17) 0.2903(18) 0.3427(14) 0.037(6) Uiso 1 1 d . . .
H2 H -0.037(2) 0.748(2) -0.0808(17) 0.054(8) Uiso 1 1 d . . .
Ru1 Ru 0.0000 0.5000 0.5000 0.03723(10) Uani 1 2 d S . .
P1 P -0.04931(6) 0.39766(6) 0.34281(5) 0.04473(19) Uani 1 1 d . . .
N1 N -0.14317(17) 0.55576(17) 0.47470(14) 0.0399(5) Uani 1 1 d . . .
N2 N 0.07821(18) 0.63367(17) 0.47699(13) 0.0400(5) Uani 1 1 d . . .
N3 N -0.0785(2) 0.72492(18) 0.43998(15) 0.0451(6) Uani 1 1 d . . .
N4 N 0.26469(18) 0.59629(19) 0.50741(14) 0.0441(6) Uani 1 1 d . . .
C1 C -0.2443(2) 0.4986(2) 0.47119(17) 0.0434(7) Uani 1 1 d . . .
C2 C -0.3290(2) 0.5628(2) 0.43883(18) 0.0466(7) Uani 1 1 d . . .
C3 C -0.4455(2) 0.5403(3) 0.41576(19) 0.0554(8) Uani 1 1 d . . .
H3 H -0.4849 0.4771 0.4217 0.067 Uiso 1 1 calc R . .
C4 C -0.5022(3) 0.6169(3) 0.3830(2) 0.0671(9) Uani 1 1 d . . .
H4 H -0.5783 0.6022 0.3688 0.081 Uiso 1 1 calc R . .
C5 C -0.4468(3) 0.7118(3) 0.3719(2) 0.0715(10) Uani 1 1 d . . .
H5 H -0.4853 0.7594 0.3507 0.086 Uiso 1 1 calc R . .
C6 C -0.3313(3) 0.7346(3) 0.3934(2) 0.0569(8) Uani 1 1 d . . .
H6 H -0.2925 0.7974 0.3865 0.068 Uiso 1 1 calc R . .
C7 C -0.2734(2) 0.6577(2) 0.42677(18) 0.0458(7) Uani 1 1 d . . .
C8 C -0.1556(2) 0.6520(2) 0.44962(17) 0.0424(7) Uani 1 1 d . . .
C9 C 0.0277(2) 0.7168(2) 0.45233(17) 0.0427(7) Uani 1 1 d . . .
C10 C 0.1100(2) 0.7966(2) 0.43893(18) 0.0457(7) Uani 1 1 d . . .
C11 C 0.1018(3) 0.8949(2) 0.4136(2) 0.0577(8) Uani 1 1 d . . .
H11 H 0.0356 0.9173 0.4028 0.069 Uiso 1 1 calc R . .
C12 C 0.1961(3) 0.9542(3) 0.4063(2) 0.0729(10) Uani 1 1 d . . .
H12 H 0.1948 1.0175 0.3891 0.087 Uiso 1 1 calc R . .
C13 C 0.2955(3) 0.9177(3) 0.4252(2) 0.0747(10) Uani 1 1 d . . .
H13 H 0.3588 0.9596 0.4209 0.090 Uiso 1 1 calc R . .
C14 C 0.3042(3) 0.8199(3) 0.4505(2) 0.0617(9) Uani 1 1 d . . .
H14 H 0.3708 0.7982 0.4621 0.074 Uiso 1 1 calc R . .
C15 C 0.2096(2) 0.7593(2) 0.45708(18) 0.0457(7) Uani 1 1 d . . .
C16 C 0.1883(2) 0.6559(2) 0.48191(17) 0.0419(7) Uani 1 1 d . . .
C17 C -0.1880(3) 0.3719(3) 0.25519(19) 0.0526(8) Uani 1 1 d . . .
C18 C -0.2328(3) 0.2696(3) 0.1927(2) 0.0756(11) Uani 1 1 d . . .
H18 H -0.1958 0.2115 0.1913 0.091 Uiso 1 1 calc R . .
C19 C -0.3379(3) 0.2467(3) 0.1267(3) 0.0951(13) Uani 1 1 d . . .
H19 H -0.3649 0.1737 0.0848 0.114 Uiso 1 1 calc R . .
C20 C -0.4009(3) 0.3251(4) 0.1215(3) 0.0917(13) Uani 1 1 d . . .
H20 H -0.4681 0.3067 0.0781 0.110 Uiso 1 1 calc R . .
C21 C -0.3602(3) 0.4270(4) 0.1816(3) 0.0886(12) Uani 1 1 d . . .
H21 H -0.3990 0.4838 0.1829 0.106 Uiso 1 1 calc R . .
C22 C -0.2522(3) 0.4505(3) 0.2469(2) 0.0727(10) Uani 1 1 d . . .
H22 H -0.2240 0.5246 0.2865 0.087 Uiso 1 1 calc R . .
C23 C 0.0481(2) 0.4369(2) 0.28588(18) 0.0485(7) Uani 1 1 d . . .
C24 C 0.0415(3) 0.5237(3) 0.2448(2) 0.0691(9) Uani 1 1 d . . .
H24 H -0.0187 0.5574 0.2443 0.083 Uiso 1 1 calc R . .
C25 C 0.1218(3) 0.5565(3) 0.2072(3) 0.0833(11) Uani 1 1 d . . .
H25 H 0.1183 0.6115 0.1798 0.100 Uiso 1 1 calc R . .
C26 C 0.2086(3) 0.5044(3) 0.2116(3) 0.0812(11) Uani 1 1 d . . .
H26 H 0.2651 0.5260 0.1867 0.097 Uiso 1 1 calc R . .
C27 C 0.2179(3) 0.4180(3) 0.2525(2) 0.0728(10) Uani 1 1 d . . .
H27 H 0.2791 0.3860 0.2538 0.087 Uiso 1 1 calc R . .
C28 C 0.1371(3) 0.3839(3) 0.2892(2) 0.0588(8) Uani 1 1 d . . .
H28 H 0.1405 0.3278 0.3153 0.071 Uiso 1 1 calc R . .
Ru2 Ru 0.0000 1.0000 0.0000 0.04021(10) Uani 1 2 d S . .
P2 P 0.00309(7) 0.81633(6) 0.00823(5) 0.0519(2) Uani 1 1 d . . .
N5 N 0.14348(18) 1.06368(18) 0.10729(14) 0.0429(5) Uani 1 1 d . . .
N6 N -0.08573(18) 1.01445(18) 0.08818(14) 0.0432(5) Uani 1 1 d . . .
N7 N 0.0696(2) 1.09169(17) 0.23412(14) 0.0450(6) Uani 1 1 d . . .
N8 N -0.27431(19) 0.93826(19) -0.02262(15) 0.0486(6) Uani 1 1 d . . .
C29 C 0.2480(2) 1.0806(2) 0.10026(18) 0.0459(7) Uani 1 1 d . . .
C30 C 0.3307(2) 1.1301(2) 0.19311(18) 0.0496(7) Uani 1 1 d . . .
C31 C 0.4460(3) 1.1636(3) 0.2240(2) 0.0676(9) Uani 1 1 d . . .
H31 H 0.4868 1.1513 0.1796 0.081 Uiso 1 1 calc R . .
C32 C 0.5011(3) 1.2140(3) 0.3177(2) 0.0792(11) Uani 1 1 d . . .
H32 H 0.5771 1.2359 0.3364 0.095 Uiso 1 1 calc R . .
C33 C 0.4420(3) 1.2292(3) 0.3779(2) 0.0711(10) Uani 1 1 d . . .
H33 H 0.4759 1.2639 0.4412 0.085 Uiso 1 1 calc R . .
C34 C 0.3279(3) 1.1941(2) 0.34891(19) 0.0553(8) Uani 1 1 d . . .
H34 H 0.2881 1.2050 0.3940 0.066 Uiso 1 1 calc R . .
C35 C 0.2713(2) 1.1432(2) 0.25480(18) 0.0474(7) Uani 1 1 d . . .
C36 C 0.1522(2) 1.0986(2) 0.19941(17) 0.0429(7) Uani 1 1 d . . .
C37 C -0.0385(2) 1.0504(2) 0.18401(17) 0.0434(7) Uani 1 1 d . . .
C38 C -0.1279(2) 1.0360(2) 0.22316(18) 0.0475(7) Uani 1 1 d . . .
C39 C -0.1283(3) 1.0562(2) 0.3145(2) 0.0580(8) Uani 1 1 d . . .
H39 H -0.0652 1.0839 0.3633 0.070 Uiso 1 1 calc R . .
C40 C -0.2296(3) 1.0318(3) 0.3268(2) 0.0723(10) Uani 1 1 d . . .
H40 H -0.2358 1.0438 0.3876 0.087 Uiso 1 1 calc R . .
C41 C -0.3298(3) 0.9882(3) 0.2523(2) 0.0729(10) Uani 1 1 d . . .
H41 H -0.3961 0.9741 0.2676 0.088 Uiso 1 1 calc R . .
C42 C -0.3298(3) 0.9674(3) 0.1613(2) 0.0630(9) Uani 1 1 d . . .
H42 H -0.3931 0.9388 0.1128 0.076 Uiso 1 1 calc R . .
C43 C -0.2287(2) 0.9924(2) 0.14828(18) 0.0482(7) Uani 1 1 d . . .
C44 C -0.1995(2) 0.9804(2) 0.06333(18) 0.0468(7) Uani 1 1 d . . .
C45 C 0.1343(3) 0.7730(3) 0.0524(2) 0.0663(9) Uani 1 1 d . . .
C46 C 0.1517(5) 0.6782(4) 0.0007(3) 0.1110(17) Uani 1 1 d . . .
H46 H 0.1018 0.6321 -0.0547 0.133 Uiso 1 1 calc R . .
C47 C 0.2577(7) 0.6487(6) 0.0366(5) 0.161(3) Uani 1 1 d . . .
H47 H 0.2705 0.5813 -0.0001 0.194 Uiso 1 1 calc R . .
C48 C 0.3395(6) 0.7097(7) 0.1183(6) 0.160(3) Uani 1 1 d . . .
H48 H 0.4038 0.6859 0.1349 0.191 Uiso 1 1 calc R . .
C49 C 0.3192(4) 0.7999(5) 0.1678(4) 0.1205(18) Uani 1 1 d . . .
H49 H 0.3687 0.8453 0.2237 0.145 Uiso 1 1 calc R . .
C50 C 0.2172(3) 0.8315(3) 0.1361(3) 0.0873(12) Uani 1 1 d . . .
H50 H 0.2049 0.8977 0.1750 0.105 Uiso 1 1 calc R . .
C51 C -0.0898(3) 0.7591(2) 0.0626(2) 0.0552(8) Uani 1 1 d . . .
C52 C -0.1982(3) 0.7015(3) 0.0095(3) 0.0784(11) Uani 1 1 d . . .
H52 H -0.2173 0.6869 -0.0546 0.094 Uiso 1 1 calc R . .
C53 C -0.2741(3) 0.6675(3) 0.0518(3) 0.0954(13) Uani 1 1 d . . .
H53 H -0.3448 0.6290 0.0179 0.114 Uiso 1 1 calc R . .
C54 C -0.2403(4) 0.6934(4) 0.1482(3) 0.0954(13) Uani 1 1 d . . .
H54 H -0.2912 0.6727 0.1788 0.114 Uiso 1 1 calc R . .
C55 C -0.1345(3) 0.7486(3) 0.2011(3) 0.0773(11) Uani 1 1 d . . .
H55 H -0.1162 0.7626 0.2651 0.093 Uiso 1 1 calc R . .
C56 C -0.0588(3) 0.7819(3) 0.1605(2) 0.0650(9) Uani 1 1 d . . .
H56 H 0.0120 0.8189 0.1954 0.078 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ru Ru -1.2594 0.8363 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
N2 Ru1 N2 180.0 . 2_566 ?
N2 Ru1 N1 88.46(9) . . ?
N2 Ru1 N1 91.54(9) 2_566 . ?
N2 Ru1 N1 91.54(9) . 2_566 ?
N2 Ru1 N1 88.46(9) 2_566 2_566 ?
N1 Ru1 N1 180.000(1) . 2_566 ?
N2 Ru1 P1 91.08(7) . . ?
N2 Ru1 P1 88.92(7) 2_566 . ?
N1 Ru1 P1 85.48(7) . . ?
N1 Ru1 P1 94.52(7) 2_566 . ?
N2 Ru1 P1 88.92(7) . 2_566 ?
N2 Ru1 P1 91.08(7) 2_566 2_566 ?
N1 Ru1 P1 94.52(7) . 2_566 ?
N1 Ru1 P1 85.48(7) 2_566 2_566 ?
P1 Ru1 P1 180.000(1) . 2_566 ?
C23 P1 C17 104.12(13) . . ?
C23 P1 Ru1 111.66(10) . . ?
C17 P1 Ru1 127.89(9) . . ?
C23 P1 H1 104.5(9) . . ?
C17 P1 H1 104.7(9) . . ?
Ru1 P1 H1 101.6(8) . . ?
C1 N1 C8 109.1(2) . . ?
C1 N1 Ru1 124.41(18) . . ?
C8 N1 Ru1 126.28(18) . . ?
C16 N2 C9 110.5(2) . . ?
C16 N2 Ru1 124.15(18) . . ?
C9 N2 Ru1 125.34(18) . . ?
C8 N3 C9 123.4(2) . . ?
C1 N4 C16 126.6(2) 2_566 . ?
N4 C1 N1 126.0(2) 2_566 . ?
N4 C1 C2 127.1(2) 2_566 . ?
N1 C1 C2 107.0(2) . . ?
C7 C2 C3 118.2(3) . . ?
C7 C2 C1 108.7(2) . . ?
C3 C2 C1 133.0(3) . . ?
C2 C3 C4 119.3(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 122.4(3) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C4 C5 C6 119.0(3) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C5 C6 C7 119.0(3) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C2 C7 C6 122.1(3) . . ?
C2 C7 C8 104.7(2) . . ?
C6 C7 C8 133.1(3) . . ?
N3 C8 N1 127.5(3) . . ?
N3 C8 C7 121.8(3) . . ?
N1 C8 C7 110.6(2) . . ?
N3 C9 N2 129.0(2) . . ?
N3 C9 C10 122.1(3) . . ?
N2 C9 C10 108.9(2) . . ?
C15 C10 C11 123.6(3) . . ?
C15 C10 C9 105.3(2) . . ?
C11 C10 C9 131.0(3) . . ?
C12 C11 C10 117.1(3) . . ?
C12 C11 H11 121.4 . . ?
C10 C11 H11 121.4 . . ?
C11 C12 C13 119.3(3) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C14 123.8(3) . . ?
C12 C13 H13 118.1 . . ?
C14 C13 H13 118.1 . . ?
C15 C14 C13 117.1(3) . . ?
C15 C14 H14 121.4 . . ?
C13 C14 H14 121.4 . . ?
C14 C15 C10 119.0(3) . . ?
C14 C15 C16 131.7(3) . . ?
C10 C15 C16 109.3(2) . . ?
N2 C16 N4 127.0(2) . . ?
N2 C16 C15 106.0(2) . . ?
N4 C16 C15 127.0(2) . . ?
C18 C17 C22 112.4(3) . . ?
C18 C17 P1 120.0(3) . . ?
C22 C17 P1 127.6(2) . . ?
C17 C18 C19 121.5(3) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C20 C19 C18 125.0(4) . . ?
C20 C19 H19 117.5 . . ?
C18 C19 H19 117.5 . . ?
C21 C20 C19 115.8(4) . . ?
C21 C20 H20 122.1 . . ?
C19 C20 H20 122.1 . . ?
C20 C21 C22 119.1(4) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C17 C22 C21 126.2(3) . . ?
C17 C22 H22 116.9 . . ?
C21 C22 H22 116.9 . . ?
C28 C23 C24 122.0(3) . . ?
C28 C23 P1 115.2(2) . . ?
C24 C23 P1 122.7(2) . . ?
C25 C24 C23 120.8(3) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 116.4(4) . . ?
C24 C25 H25 121.8 . . ?
C26 C25 H25 121.8 . . ?
C25 C26 C27 124.2(4) . . ?
C25 C26 H26 117.9 . . ?
C27 C26 H26 117.9 . . ?
C28 C27 C26 119.7(3) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C23 117.0(3) . . ?
C27 C28 H28 121.5 . . ?
C23 C28 H28 121.5 . . ?
N6 Ru2 N6 180.0 2_575 . ?
N6 Ru2 N5 90.80(9) 2_575 2_575 ?
N6 Ru2 N5 89.20(9) . 2_575 ?
N6 Ru2 N5 89.20(9) 2_575 . ?
N6 Ru2 N5 90.80(9) . . ?
N5 Ru2 N5 180.000(1) 2_575 . ?
N6 Ru2 P2 94.38(7) 2_575 . ?
N6 Ru2 P2 85.62(7) . . ?
N5 Ru2 P2 90.92(7) 2_575 . ?
N5 Ru2 P2 89.08(7) . . ?
N6 Ru2 P2 85.62(7) 2_575 2_575 ?
N6 Ru2 P2 94.38(7) . 2_575 ?
N5 Ru2 P2 89.08(7) 2_575 2_575 ?
N5 Ru2 P2 90.92(7) . 2_575 ?
P2 Ru2 P2 180.0 . 2_575 ?
C51 P2 C45 102.42(15) . . ?
C51 P2 Ru2 118.90(10) . . ?
C45 P2 Ru2 122.88(12) . . ?
C51 P2 H2 100.6(11) . . ?
C45 P2 H2 105.6(11) . . ?
Ru2 P2 H2 103.6(11) . . ?
C36 N5 C29 104.2(2) . . ?
C36 N5 Ru2 127.42(19) . . ?
C29 N5 Ru2 128.34(17) . . ?
C44 N6 C37 114.3(2) . . ?
C44 N6 Ru2 123.40(17) . . ?
C37 N6 Ru2 121.99(19) . . ?
C36 N7 C37 125.8(2) . . ?
C29 N8 C44 123.8(2) 2_575 . ?
N8 C29 N5 123.5(2) 2_575 . ?
N8 C29 C30 122.9(3) 2_575 . ?
N5 C29 C30 113.5(2) . . ?
C35 C30 C31 119.7(3) . . ?
C35 C30 C29 104.3(3) . . ?
C31 C30 C29 136.0(3) . . ?
C32 C31 C30 122.9(3) . . ?
C32 C31 H31 118.6 . . ?
C30 C31 H31 118.6 . . ?
C33 C32 C31 117.1(3) . . ?
C33 C32 H32 121.5 . . ?
C31 C32 H32 121.5 . . ?
C32 C33 C34 120.9(3) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C33 C34 C35 122.6(3) . . ?
C33 C34 H34 118.7 . . ?
C35 C34 H34 118.7 . . ?
C30 C35 C34 116.8(3) . . ?
C30 C35 C36 106.5(2) . . ?
C34 C35 C36 136.7(3) . . ?
N7 C36 N5 122.8(3) . . ?
N7 C36 C35 125.7(2) . . ?
N5 C36 C35 111.4(2) . . ?
N7 C37 N6 130.8(2) . . ?
N7 C37 C38 125.1(2) . . ?
N6 C37 C38 104.1(2) . . ?
C39 C38 C37 129.0(3) . . ?
C39 C38 C43 122.0(3) . . ?
C37 C38 C43 109.0(2) . . ?
C40 C39 C38 113.0(3) . . ?
C40 C39 H39 123.5 . . ?
C38 C39 H39 123.5 . . ?
C39 C40 C41 125.0(3) . . ?
C39 C40 H40 117.5 . . ?
C41 C40 H40 117.5 . . ?
C42 C41 C40 122.3(3) . . ?
C42 C41 H41 118.9 . . ?
C40 C41 H41 118.9 . . ?
C43 C42 C41 113.3(3) . . ?
C43 C42 H42 123.4 . . ?
C41 C42 H42 123.4 . . ?
C42 C43 C44 128.0(3) . . ?
C42 C43 C38 124.5(3) . . ?
C44 C43 C38 107.5(2) . . ?
N8 C44 N6 131.6(2) . . ?
N8 C44 C43 123.4(3) . . ?
N6 C44 C43 105.0(2) . . ?
C46 C45 C50 115.0(4) . . ?
C46 C45 P2 117.3(4) . . ?
C50 C45 P2 127.7(3) . . ?
C45 C46 C47 115.6(5) . . ?
C45 C46 H46 122.2 . . ?
C47 C46 H46 122.2 . . ?
C48 C47 C46 128.1(6) . . ?
C48 C47 H47 115.9 . . ?
C46 C47 H47 115.9 . . ?
C49 C48 C47 114.7(7) . . ?
C49 C48 H48 122.6 . . ?
C47 C48 H48 122.6 . . ?
C48 C49 C50 119.0(6) . . ?
C48 C49 H49 120.5 . . ?
C50 C49 H49 120.5 . . ?
C45 C50 C49 127.5(4) . . ?
C45 C50 H50 116.3 . . ?
C49 C50 H50 116.3 . . ?
C56 C51 C52 120.6(3) . . ?
C56 C51 P2 119.4(3) . . ?
C52 C51 P2 119.7(3) . . ?
C53 C52 C51 120.6(4) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C52 C53 C54 116.7(4) . . ?
C52 C53 H53 121.6 . . ?
C54 C53 H53 121.6 . . ?
C55 C54 C53 123.5(4) . . ?
C55 C54 H54 118.3 . . ?
C53 C54 H54 118.3 . . ?
C56 C55 C54 120.5(4) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C55 C56 C51 118.1(3) . . ?
C55 C56 H56 120.9 . . ?
C51 C56 H56 120.9 . . ?
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 N2 2.022(2) . ?
Ru1 N2 2.022(2) 2_566 ?
Ru1 N1 2.060(2) . ?
Ru1 N1 2.060(2) 2_566 ?
Ru1 P1 2.2983(11) . ?
Ru1 P1 2.2983(11) 2_566 ?
P1 C23 1.762(3) . ?
P1 C17 1.928(3) . ?
P1 H1 1.40(2) . ?
N1 C1 1.373(3) . ?
N1 C8 1.420(3) . ?
N2 C16 1.374(3) . ?
N2 C9 1.426(3) . ?
N3 C8 1.322(3) . ?
N3 C9 1.353(3) . ?
N4 C1 1.359(3) 2_566 ?
N4 C16 1.389(3) . ?
C1 N4 1.359(3) 2_566 ?
C1 C2 1.543(4) . ?
C2 C7 1.403(4) . ?
C2 C3 1.423(4) . ?
C3 C4 1.451(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.412(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.465(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.491(4) . ?
C9 C10 1.451(4) . ?
C10 C15 1.424(4) . ?
C10 C11 1.439(4) . ?
C11 C12 1.373(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.418(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.435(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.379(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.493(4) . ?
C17 C18 1.332(4) . ?
C17 C22 1.401(4) . ?
C18 C19 1.451(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.379(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.309(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.474(5) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C28 1.399(4) . ?
C23 C24 1.445(4) . ?
C24 C25 1.353(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.368(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.442(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.352(4) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
Ru2 N6 1.894(2) 2_575 ?
Ru2 N6 1.894(2) . ?
Ru2 N5 2.087(2) 2_575 ?
Ru2 N5 2.087(2) . ?
Ru2 P2 2.3972(9) . ?
Ru2 P2 2.3972(9) 2_575 ?
P2 C51 1.783(3) . ?
P2 C45 1.902(4) . ?
P2 H2 1.34(2) . ?
N5 C36 1.339(3) . ?
N5 C29 1.350(3) . ?
N6 C44 1.394(3) . ?
N6 C37 1.395(3) . ?
N7 C36 1.277(3) . ?
N7 C37 1.382(4) . ?
N8 C29 1.275(3) 2_575 ?
N8 C44 1.380(3) . ?
C29 N8 1.275(3) 2_575 ?
C29 C30 1.502(4) . ?
C30 C35 1.318(4) . ?
C30 C31 1.414(4) . ?
C31 C32 1.389(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.298(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.399(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.399(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.523(4) . ?
C37 C38 1.408(4) . ?
C38 C39 1.364(4) . ?
C38 C43 1.462(4) . ?
C39 C40 1.350(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.453(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.356(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.354(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.409(4) . ?
C45 C46 1.306(5) . ?
C45 C50 1.420(5) . ?
C46 C47 1.502(7) . ?
C46 H46 0.9300 . ?
C47 C48 1.400(9) . ?
C47 H47 0.9300 . ?
C48 C49 1.265(7) . ?
C48 H48 0.9300 . ?
C49 C50 1.455(6) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 C56 1.421(4) . ?
C51 C52 1.425(5) . ?
C52 C53 1.365(5) . ?
C52 H52 0.9300 . ?
C53 C54 1.395(6) . ?
C53 H53 0.9300 . ?
C54 C55 1.394(5) . ?
C54 H54 0.9300 . ?
C55 C56 1.341(4) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
