#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/46/7004605.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_7004605
loop_
_publ_author_name
'Cadierno, Victorio'
'Díez, Josefina'
'García-Álvarez, Joaquín'
'Gimeno, José'
'Rubio-García, Javier'
_publ_section_title
;
 Novel ruthenium(ii) complexes containing the N-phosphorylated
 iminophosphorane-phosphine ligand
 Ph2PCH2P{NP(O)(OEt)2}Ph2: a new coordination mode of
 its methanide anion
;
_journal_issue                   42
_journal_name_full               'Dalton Transactions'
_journal_page_first              5737
_journal_page_last               5748
_journal_paper_doi               10.1039/b809166h
_journal_year                    2008
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C49 H48 N5 O3 P3 Ru, Cl, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C49.5 H48 Cl2 N5 O3 P3 Ru'
_chemical_formula_weight         1025.81
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                96.780(5)
_cell_angle_beta                 100.137(5)
_cell_angle_gamma                113.644(5)
_cell_formula_units_Z            2
_cell_length_a                   10.1860(6)
_cell_length_b                   12.3134(7)
_cell_length_c                   21.3860(13)
_cell_measurement_reflns_used    6425
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.6813
_cell_measurement_theta_min      3.9997
_cell_volume                     2365.3(3)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_molecular_graphics    'PLATON (Spek, 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare, 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.2640
_diffrn_measured_fraction_theta_full 0.891
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device
;
165 mm Onyx CCD detector in κ-geometry diffractometer
;
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur Nova
;
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_sigmaI/netI    0.1087
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23986
_diffrn_reflns_theta_full        74.21
_diffrn_reflns_theta_max         74.21
_diffrn_reflns_theta_min         4.01
_diffrn_standards_number         23986
_exptl_absorpt_coefficient_mu    5.063
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1054
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.899
_refine_diff_density_min         -1.417
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         8598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0607
_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)+(0.0913P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1667
_reflns_number_gt                4612
_reflns_number_total             8598
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b809166h.txt
_cod_data_source_block           9a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_cell_volume        2365.3(2)
_cod_original_formula_sum        'C49.50 H48 Cl2 N5 O3 P3 Ru'
_cod_database_code               7004605
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
C1 C 0.0211(8) 0.7357(6) 0.2079(4) 0.055(2) Uani 1 1 d . . .
C2 C 0.1422(9) 0.8374(5) 0.2468(4) 0.067(2) Uani 1 1 d . . .
H2 H 0.2323 0.8323 0.2625 0.080 Uiso 1 1 calc R . .
C3 C 0.1334(10) 0.9445(6) 0.2626(5) 0.089(3) Uani 1 1 d . . .
H3 H 0.2166 1.0124 0.2900 0.106 Uiso 1 1 calc R . .
C4 C 0.0065(10) 0.9553(7) 0.2394(6) 0.111(5) Uani 1 1 d . . .
H4 H 0.0007 1.0300 0.2506 0.133 Uiso 1 1 calc R . .
C5 C -0.1138(10) 0.8554(7) 0.1992(6) 0.091(3) Uani 1 1 d . . .
H5 H -0.2023 0.8625 0.1828 0.109 Uiso 1 1 calc R . .
C6 C -0.1081(8) 0.7463(6) 0.1826(5) 0.069(2) Uani 1 1 d . . .
H6 H -0.1909 0.6792 0.1543 0.082 Uiso 1 1 calc R . .
C7 C 0.1956(8) 0.6236(6) 0.1666(3) 0.0484(18) Uani 1 1 d . . .
C8 C 0.1875(9) 0.5887(7) 0.1003(4) 0.063(2) Uani 1 1 d . . .
H8 H 0.0941 0.5530 0.0697 0.076 Uiso 1 1 calc R . .
C9 C 0.314(1) 0.6060(9) 0.0791(4) 0.080(3) Uani 1 1 d . . .
H9 H 0.3065 0.5819 0.0343 0.096 Uiso 1 1 calc R . .
C10 C 0.4487(10) 0.6571(9) 0.1220(5) 0.084(3) Uani 1 1 d . . .
H10 H 0.5346 0.6675 0.1071 0.101 Uiso 1 1 calc R . .
C11 C 0.4610(8) 0.6943(7) 0.1876(4) 0.070(2) Uani 1 1 d . . .
H11 H 0.5555 0.7317 0.2173 0.084 Uiso 1 1 calc R . .
C12 C 0.3343(8) 0.6765(7) 0.2097(4) 0.062(2) Uani 1 1 d . . .
H12 H 0.3430 0.7009 0.2546 0.074 Uiso 1 1 calc R . .
C13 C -0.1273(7) 0.4958(6) 0.1290(3) 0.0436(16) Uani 1 1 d . . .
C14 C -0.1305(6) 0.2551(6) 0.0981(3) 0.0412(15) Uani 1 1 d . . .
C15 C -0.1023(7) 0.1699(6) 0.1279(3) 0.0490(18) Uani 1 1 d . . .
H15 H -0.1348 0.1526 0.1661 0.059 Uiso 1 1 calc R . .
C16 C -0.0278(8) 0.1099(6) 0.1030(5) 0.080(3) Uani 1 1 d . . .
H16 H -0.0079 0.0527 0.1243 0.096 Uiso 1 1 calc R . .
C17 C 0.0178(9) 0.1336(8) 0.0469(6) 0.095(4) Uani 1 1 d . . .
H17 H 0.0727 0.0950 0.0306 0.114 Uiso 1 1 calc R . .
C18 C -0.0156(8) 0.2124(9) 0.0148(4) 0.083(3) Uani 1 1 d . . .
H18 H 0.0122 0.2256 -0.0248 0.100 Uiso 1 1 calc R . .
C19 C -0.0910(7) 0.2737(7) 0.0400(3) 0.0556(19) Uani 1 1 d . . .
H19 H -0.1149 0.3279 0.0175 0.067 Uiso 1 1 calc R . .
C20 C -0.3949(7) 0.2892(6) 0.0788(3) 0.0432(16) Uani 1 1 d . . .
C21 C -0.4759(8) 0.3579(7) 0.0824(4) 0.059(2) Uani 1 1 d . . .
H21 H -0.4379 0.4302 0.1147 0.071 Uiso 1 1 calc R . .
C22 C -0.6119(8) 0.3202(8) 0.0387(4) 0.068(2) Uani 1 1 d . . .
H22 H -0.6665 0.3669 0.0409 0.081 Uiso 1 1 calc R . .
C23 C -0.6678(9) 0.2144(8) -0.0082(4) 0.067(2) Uani 1 1 d . . .
H23 H -0.7608 0.1890 -0.0379 0.080 Uiso 1 1 calc R . .
C24 C -0.5901(7) 0.1464(7) -0.0120(3) 0.0553(19) Uani 1 1 d . . .
H24 H -0.6288 0.0737 -0.0440 0.066 Uiso 1 1 calc R . .
C25 C -0.4532(7) 0.1855(7) 0.0317(3) 0.0480(17) Uani 1 1 d . . .
H25 H -0.3988 0.1388 0.0287 0.058 Uiso 1 1 calc R . .
C26 C -0.2544(12) 0.0832(9) 0.3074(6) 0.115(4) Uani 1 1 d . . .
H26B H -0.1723 0.0600 0.3193 0.138 Uiso 1 1 calc R . .
H26A H -0.2586 0.1289 0.3477 0.138 Uiso 1 1 calc R . .
C27 C -0.3785(14) -0.0187(10) 0.2890(7) 0.189(8) Uani 1 1 d . . .
H27A H -0.4611 -0.0020 0.2971 0.283 Uiso 1 1 calc R . .
H27B H -0.3688 -0.0782 0.3138 0.283 Uiso 1 1 calc R . .
H27C H -0.3972 -0.0511 0.2426 0.283 Uiso 1 1 calc R . .
C28 C -0.5838(8) 0.0798(6) 0.1623(3) 0.0542(18) Uani 1 1 d . . .
H28B H -0.6194 0.1315 0.1390 0.065 Uiso 1 1 calc R . .
H28A H -0.6113 0.0800 0.2044 0.065 Uiso 1 1 calc R . .
C29 C -0.6525(9) -0.0455(6) 0.1232(4) 0.066(2) Uani 1 1 d . . .
H29C H -0.6222 -0.0453 0.0821 0.099 Uiso 1 1 calc R . .
H29A H -0.7604 -0.0772 0.1141 0.099 Uiso 1 1 calc R . .
H29B H -0.6204 -0.0970 0.1474 0.099 Uiso 1 1 calc R . .
C30 C 0.1876(7) 0.3861(5) 0.2242(3) 0.0420(15) Uani 1 1 d . . .
H30 H 0.1694 0.4182 0.1871 0.050 Uiso 1 1 calc R . .
C31 C 0.2839(6) 0.3336(5) 0.2277(3) 0.0403(15) Uani 1 1 d . . .
H31 H 0.3309 0.3301 0.1933 0.048 Uiso 1 1 calc R . .
C32 C 0.3130(8) 0.2853(6) 0.2813(4) 0.0556(18) Uani 1 1 d . . .
H32 H 0.3832 0.2523 0.2857 0.067 Uiso 1 1 calc R . .
C33 C 0.2349(8) 0.2875(6) 0.3280(3) 0.0534(18) Uani 1 1 d . . .
H33 H 0.2474 0.2509 0.3639 0.064 Uiso 1 1 calc R . .
C34 C 0.1392(7) 0.3417(5) 0.3235(3) 0.0431(16) Uani 1 1 d . . .
C35 C 0.0554(8) 0.3476(6) 0.3712(3) 0.054(2) Uani 1 1 d . . .
C36 C 0.0677(8) 0.3015(8) 0.4274(3) 0.070(2) Uani 1 1 d . . .
H36 H 0.1355 0.2673 0.4375 0.084 Uiso 1 1 calc R . .
C37 C -0.0233(10) 0.3074(9) 0.4683(4) 0.088(3) Uani 1 1 d . . .
H37 H -0.0185 0.2760 0.5067 0.106 Uiso 1 1 calc R . .
C38 C -0.1184(10) 0.3577(7) 0.4536(4) 0.071(3) Uani 1 1 d . . .
H38 H -0.1819 0.3598 0.4809 0.085 Uiso 1 1 calc R . .
C39 C -0.1221(8) 0.4056(6) 0.3988(3) 0.0512(19) Uani 1 1 d . . .
H39 H -0.1869 0.4428 0.3893 0.061 Uiso 1 1 calc R . .
C40 C -0.2726(9) 0.5464(6) 0.2846(4) 0.060(2) Uani 1 1 d . . .
H40 H -0.3304 0.4715 0.2545 0.072 Uiso 1 1 calc R . .
C41 C -0.3426(10) 0.6132(7) 0.3071(4) 0.072(3) Uani 1 1 d . . .
H41 H -0.4471 0.5831 0.2941 0.087 Uiso 1 1 calc R . .
C42 C -0.2572(13) 0.7253(8) 0.3492(4) 0.083(3) Uani 1 1 d . . .
H42 H -0.3013 0.7751 0.3639 0.099 Uiso 1 1 calc R . .
C43 C -0.1114(12) 0.7607(7) 0.3683(4) 0.077(3) Uani 1 1 d . . .
H43 H -0.0522 0.8365 0.3974 0.092 Uiso 1 1 calc R . .
C44 C -0.0437(10) 0.6913(6) 0.3472(4) 0.060(2) Uani 1 1 d . . .
C45 C 0.1111(10) 0.7203(5) 0.3695(4) 0.064(2) Uani 1 1 d . . .
C46 C 0.2188(12) 0.8236(6) 0.4161(4) 0.092(4) Uani 1 1 d . . .
H46 H 0.1917 0.8840 0.4336 0.110 Uiso 1 1 calc R . .
C47 C 0.3567(12) 0.8374(8) 0.4359(5) 0.119(5) Uani 1 1 d . . .
H47 H 0.4284 0.9089 0.4657 0.143 Uiso 1 1 calc R . .
C48 C 0.3957(10) 0.7488(7) 0.4133(4) 0.098(4) Uani 1 1 d . . .
H48 H 0.4932 0.7565 0.4284 0.118 Uiso 1 1 calc R . .
C49 C 0.2908(9) 0.6478(6) 0.3682(4) 0.071(3) Uani 1 1 d . . .
H49 H 0.3183 0.5866 0.3524 0.085 Uiso 1 1 calc R . .
N1 N -0.2035(5) 0.3381(4) 0.2083(2) 0.0359(12) Uani 1 1 d . . .
N2 N 0.1174(5) 0.3942(4) 0.2716(2) 0.0372(12) Uani 1 1 d . . .
N3 N -0.0368(6) 0.4014(4) 0.3584(2) 0.0419(14) Uani 1 1 d . . .
N4 N -0.1268(7) 0.5835(4) 0.3037(3) 0.0518(16) Uani 1 1 d . . .
N5 N 0.1513(6) 0.6323(4) 0.3455(3) 0.0538(17) Uani 1 1 d . . .
O1 O -0.3904(5) 0.2583(4) 0.2808(2) 0.0571(14) Uani 1 1 d . . .
O2 O -0.2137(5) 0.1658(4) 0.2651(2) 0.0551(12) Uani 1 1 d . . .
O3 O -0.4236(5) 0.1272(3) 0.1731(2) 0.0417(10) Uani 1 1 d . . .
P1 P 0.02235(19) 0.58615(14) 0.19291(9) 0.0434(4) Uani 1 1 d . . .
P2 P -0.21187(17) 0.34755(14) 0.13274(8) 0.0377(4) Uani 1 1 d . . .
P3 P -0.31232(19) 0.22686(13) 0.23531(8) 0.0416(4) Uani 1 1 d . . .
Ru1 Ru -0.01119(6) 0.48823(4) 0.27899(3) 0.04245(18) Uani 1 1 d . . .
Cl1 Cl 0.2598(5) 0.1247(3) 0.46075(15) 0.1404(14) Uani 1 1 d . . .
Cl2 Cl 0.5780(3) 0.4926(3) 0.44998(16) 0.1276(12) Uani 1 1 d . . .
C50 C 0.534(3) 0.4510(18) 0.5114(9) 0.101(7) Uani 0.50 1 d P . -1
H50B H 0.6265 0.4720 0.5444 0.121 Uiso 0.50 1 calc PR . -1
H50A H 0.4806 0.3614 0.5004 0.121 Uiso 0.50 1 calc PR . -1
H13 H -0.152(7) 0.505(6) 0.081(3) 0.056(19) 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
C2 C1 C6 118.8(6) . . ?
C2 C1 P1 122.1(6) . . ?
C6 C1 P1 119.0(6) . . ?
C3 C2 C1 120.9(8) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C4 C3 C2 120.8(9) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 118.8(8) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C6 C5 C4 121.6(9) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C1 118.9(8) . . ?
C5 C6 H6 120.5 . . ?
C1 C6 H6 120.5 . . ?
C12 C7 C8 117.9(6) . . ?
C12 C7 P1 123.0(5) . . ?
C8 C7 P1 118.9(6) . . ?
C9 C8 C7 120.8(8) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C10 C9 C8 120.6(8) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.2(7) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 119.9(8) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C7 C12 C11 120.6(8) . . ?
C7 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
P2 C13 P1 115.6(4) . . ?
P2 C13 H13 110(4) . . ?
P1 C13 H13 130(4) . . ?
C19 C14 C15 118.8(6) . . ?
C19 C14 P2 118.1(6) . . ?
C15 C14 P2 123.1(5) . . ?
C16 C15 C14 121.1(8) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 119.6(9) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 120.3(7) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.2(8) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C14 C19 C18 119.8(8) . . ?
C14 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C25 C20 C21 118.4(6) . . ?
C25 C20 P2 122.9(5) . . ?
C21 C20 P2 118.5(6) . . ?
C22 C21 C20 119.9(8) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 120.0(7) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 120.6(8) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 119.0(8) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C20 C25 C24 122.1(6) . . ?
C20 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C27 C26 O2 121.2(11) . . ?
C27 C26 H26B 107.0 . . ?
O2 C26 H26B 107.0 . . ?
C27 C26 H26A 107.0 . . ?
O2 C26 H26A 107.0 . . ?
H26B C26 H26A 106.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O3 C28 C29 108.7(6) . . ?
O3 C28 H28B 109.9 . . ?
C29 C28 H28B 109.9 . . ?
O3 C28 H28A 109.9 . . ?
C29 C28 H28A 109.9 . . ?
H28B C28 H28A 108.3 . . ?
C28 C29 H29C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
H29C C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29C C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N2 C30 C31 122.7(6) . . ?
N2 C30 H30 118.6 . . ?
C31 C30 H30 118.6 . . ?
C30 C31 C32 120.3(6) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C33 C32 C31 116.9(7) . . ?
C33 C32 H32 121.6 . . ?
C31 C32 H32 121.6 . . ?
C34 C33 C32 121.5(7) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
N2 C34 C33 120.6(6) . . ?
N2 C34 C35 115.5(6) . . ?
C33 C34 C35 123.9(7) . . ?
N3 C35 C36 121.0(7) . . ?
N3 C35 C34 116.3(6) . . ?
C36 C35 C34 122.6(8) . . ?
C35 C36 C37 117.6(9) . . ?
C35 C36 H36 121.2 . . ?
C37 C36 H36 121.2 . . ?
C38 C37 C36 120.5(8) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C37 C38 C39 119.4(7) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
N3 C39 C38 121.7(8) . . ?
N3 C39 H39 119.1 . . ?
C38 C39 H39 119.1 . . ?
N4 C40 C41 122.2(7) . . ?
N4 C40 H40 118.9 . . ?
C41 C40 H40 118.9 . . ?
C40 C41 C42 118.9(9) . . ?
C40 C41 H41 120.6 . . ?
C42 C41 H41 120.6 . . ?
C43 C42 C41 118.0(7) . . ?
C43 C42 H42 121.0 . . ?
C41 C42 H42 121.0 . . ?
C42 C43 C44 122.4(9) . . ?
C42 C43 H43 118.8 . . ?
C44 C43 H43 118.8 . . ?
N4 C44 C43 119.5(8) . . ?
N4 C44 C45 115.4(6) . . ?
C43 C44 C45 125.0(8) . . ?
N5 C45 C46 118.7(9) . . ?
N5 C45 C44 114.7(6) . . ?
C46 C45 C44 126.4(7) . . ?
C47 C46 C45 121.2(8) . . ?
C47 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C46 C47 C48 120.1(8) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 C49 118.8(10) . . ?
C47 C48 H48 120.6 . . ?
C49 C48 H48 120.6 . . ?
N5 C49 C48 122.9(8) . . ?
N5 C49 H49 118.6 . . ?
C48 C49 H49 118.6 . . ?
P2 N1 P3 126.6(3) . . ?
P2 N1 Ru1 114.8(2) . . ?
P3 N1 Ru1 118.4(3) . . ?
C30 N2 C34 117.8(6) . . ?
C30 N2 Ru1 127.4(4) . . ?
C34 N2 Ru1 114.7(4) . . ?
C39 N3 C35 119.7(6) . . ?
C39 N3 Ru1 126.1(5) . . ?
C35 N3 Ru1 113.8(4) . . ?
C40 N4 C44 118.8(6) . . ?
C40 N4 Ru1 126.2(4) . . ?
C44 N4 Ru1 114.9(5) . . ?
C49 N5 C45 118.3(6) . . ?
C49 N5 Ru1 126.1(4) . . ?
C45 N5 Ru1 115.6(5) . . ?
C26 O2 P3 123.9(6) . . ?
C28 O3 P3 122.7(4) . . ?
C13 P1 C1 107.0(4) . . ?
C13 P1 C7 110.0(3) . . ?
C1 P1 C7 101.1(3) . . ?
C13 P1 Ru1 105.7(2) . . ?
C1 P1 Ru1 113.7(2) . . ?
C7 P1 Ru1 118.9(2) . . ?
N1 P2 C13 108.7(3) . . ?
N1 P2 C20 116.9(2) . . ?
C13 P2 C20 105.5(3) . . ?
N1 P2 C14 108.5(3) . . ?
C13 P2 C14 113.8(3) . . ?
C20 P2 C14 103.6(3) . . ?
O1 P3 O2 112.7(3) . . ?
O1 P3 O3 112.0(3) . . ?
O2 P3 O3 103.3(2) . . ?
O1 P3 N1 116.1(2) . . ?
O2 P3 N1 105.4(3) . . ?
O3 P3 N1 106.3(2) . . ?
N5 Ru1 N4 79.3(2) . . ?
N5 Ru1 N2 94.5(2) . . ?
N4 Ru1 N2 169.8(2) . . ?
N5 Ru1 N3 84.96(19) . . ?
N4 Ru1 N3 93.0(2) . . ?
N2 Ru1 N3 78.41(19) . . ?
N5 Ru1 N1 174.5(2) . . ?
N4 Ru1 N1 95.3(2) . . ?
N2 Ru1 N1 90.90(18) . . ?
N3 Ru1 N1 95.14(17) . . ?
N5 Ru1 P1 93.94(15) . . ?
N4 Ru1 P1 87.42(15) . . ?
N2 Ru1 P1 101.09(13) . . ?
N3 Ru1 P1 178.74(15) . . ?
N1 Ru1 P1 86.02(13) . . ?
C50 Cl2 C50 59.9(11) . 2_666 ?
Cl2 C50 Cl2 120.1(11) . 2_666 ?
Cl2 C50 H50B 107.3 . . ?
Cl2 C50 H50B 107.3 2_666 . ?
Cl2 C50 H50A 107.3 . . ?
Cl2 C50 H50A 107.3 2_666 . ?
H50B C50 H50A 106.9 . . ?
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
C1 C2 1.391(10) . ?
C1 C6 1.395(10) . ?
C1 P1 1.837(6) . ?
C2 C3 1.364(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.364(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.375(9) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.39(1) . ?
C7 C8 1.41(1) . ?
C7 P1 1.844(6) . ?
C8 C9 1.385(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.359(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.397(9) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 P2 1.696(6) . ?
C13 P1 1.725(7) . ?
C13 H13 1.04(6) . ?
C14 C19 1.387(9) . ?
C14 C15 1.387(9) . ?
C14 P2 1.819(6) . ?
C15 C16 1.380(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(13) . ?
C16 H16 0.9500 . ?
C17 C18 1.367(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.402(10) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.369(9) . ?
C20 C21 1.404(9) . ?
C20 P2 1.815(7) . ?
C21 C22 1.392(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.368(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.395(9) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.328(13) . ?
C26 O2 1.428(9) . ?
C26 H26B 0.9900 . ?
C26 H26A 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 O3 1.459(8) . ?
C28 C29 1.481(9) . ?
C28 H28B 0.9900 . ?
C28 H28A 0.9900 . ?
C29 H29C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C30 N2 1.356(7) . ?
C30 C31 1.371(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.394(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.387(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(9) . ?
C33 H33 0.9500 . ?
C34 N2 1.377(8) . ?
C34 C35 1.454(9) . ?
C35 N3 1.358(9) . ?
C35 C36 1.396(9) . ?
C36 C37 1.399(11) . ?
C36 H36 0.9500 . ?
C37 C38 1.357(12) . ?
C37 H37 0.9500 . ?
C38 C39 1.374(10) . ?
C38 H38 0.9500 . ?
C39 N3 1.340(7) . ?
C39 H39 0.9500 . ?
C40 N4 1.334(9) . ?
C40 C41 1.384(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.392(12) . ?
C41 H41 0.9500 . ?
C42 C43 1.338(13) . ?
C42 H42 0.9500 . ?
C43 C44 1.378(10) . ?
C43 H43 0.9500 . ?
C44 N4 1.369(9) . ?
C44 C45 1.444(11) . ?
C45 N5 1.379(8) . ?
C45 C46 1.419(10) . ?
C46 C47 1.329(15) . ?
C46 H46 0.9500 . ?
C47 C48 1.369(13) . ?
C47 H47 0.9500 . ?
C48 C49 1.381(10) . ?
C48 H48 0.9500 . ?
C49 N5 1.345(10) . ?
C49 H49 0.9500 . ?
N1 P2 1.622(5) . ?
N1 P3 1.623(5) . ?
N1 Ru1 2.222(5) . ?
N2 Ru1 2.080(5) . ?
N3 Ru1 2.112(5) . ?
N4 Ru1 2.055(5) . ?
N5 Ru1 2.033(5) . ?
O1 P3 1.469(4) . ?
O2 P3 1.573(5) . ?
O3 P3 1.590(4) . ?
P1 Ru1 2.3183(17) . ?
Cl2 C50 1.540(17) . ?
Cl2 C50 1.82(2) 2_666 ?
C50 Cl2 1.82(2) 2_666 ?
C50 H50B 0.9900 . ?
C50 H50A 0.9900 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 3.0(11) . . . . ?
P1 C1 C2 C3 -173.2(6) . . . . ?
C1 C2 C3 C4 -1.5(13) . . . . ?
C2 C3 C4 C5 -0.2(15) . . . . ?
C3 C4 C5 C6 0.3(16) . . . . ?
C4 C5 C6 C1 1.2(14) . . . . ?
C2 C1 C6 C5 -2.9(11) . . . . ?
P1 C1 C6 C5 173.5(6) . . . . ?
C12 C7 C8 C9 0.6(11) . . . . ?
P1 C7 C8 C9 -174.6(6) . . . . ?
C7 C8 C9 C10 -0.1(13) . . . . ?
C8 C9 C10 C11 -0.9(13) . . . . ?
C9 C10 C11 C12 1.4(13) . . . . ?
C8 C7 C12 C11 0.0(10) . . . . ?
P1 C7 C12 C11 175.0(5) . . . . ?
C10 C11 C12 C7 -1.0(11) . . . . ?
C19 C14 C15 C16 4.1(10) . . . . ?
P2 C14 C15 C16 -173.8(5) . . . . ?
C14 C15 C16 C17 -0.9(11) . . . . ?
C15 C16 C17 C18 -2.6(13) . . . . ?
C16 C17 C18 C19 2.7(13) . . . . ?
C15 C14 C19 C18 -3.9(10) . . . . ?
P2 C14 C19 C18 174.1(5) . . . . ?
C17 C18 C19 C14 0.5(12) . . . . ?
C25 C20 C21 C22 0.0(9) . . . . ?
P2 C20 C21 C22 175.4(5) . . . . ?
C20 C21 C22 C23 0.4(10) . . . . ?
C21 C22 C23 C24 -0.1(11) . . . . ?
C22 C23 C24 C25 -0.4(10) . . . . ?
C21 C20 C25 C24 -0.5(9) . . . . ?
P2 C20 C25 C24 -175.7(5) . . . . ?
C23 C24 C25 C20 0.7(10) . . . . ?
N2 C30 C31 C32 0.2(9) . . . . ?
C30 C31 C32 C33 3.3(9) . . . . ?
C31 C32 C33 C34 -3.8(10) . . . . ?
C32 C33 C34 N2 0.8(9) . . . . ?
C32 C33 C34 C35 -179.5(6) . . . . ?
N2 C34 C35 N3 1.4(8) . . . . ?
C33 C34 C35 N3 -178.3(6) . . . . ?
N2 C34 C35 C36 -178.3(6) . . . . ?
C33 C34 C35 C36 1.9(10) . . . . ?
N3 C35 C36 C37 3.0(11) . . . . ?
C34 C35 C36 C37 -177.2(7) . . . . ?
C35 C36 C37 C38 -0.7(13) . . . . ?
C36 C37 C38 C39 -1.6(13) . . . . ?
C37 C38 C39 N3 1.7(11) . . . . ?
N4 C40 C41 C42 2.6(11) . . . . ?
C40 C41 C42 C43 -3.0(12) . . . . ?
C41 C42 C43 C44 0.9(12) . . . . ?
C42 C43 C44 N4 1.9(11) . . . . ?
C42 C43 C44 C45 -175.4(7) . . . . ?
N4 C44 C45 N5 -2.5(8) . . . . ?
C43 C44 C45 N5 174.8(6) . . . . ?
N4 C44 C45 C46 -177.4(6) . . . . ?
C43 C44 C45 C46 0.0(11) . . . . ?
N5 C45 C46 C47 1.2(11) . . . . ?
C44 C45 C46 C47 175.9(8) . . . . ?
C45 C46 C47 C48 -2.8(14) . . . . ?
C46 C47 C48 C49 2.4(14) . . . . ?
C47 C48 C49 N5 -0.3(13) . . . . ?
C31 C30 N2 C34 -3.3(9) . . . . ?
C31 C30 N2 Ru1 172.1(4) . . . . ?
C33 C34 N2 C30 2.8(8) . . . . ?
C35 C34 N2 C30 -177.0(5) . . . . ?
C33 C34 N2 Ru1 -173.2(5) . . . . ?
C35 C34 N2 Ru1 7.1(6) . . . . ?
C38 C39 N3 C35 0.6(9) . . . . ?
C38 C39 N3 Ru1 -172.3(5) . . . . ?
C36 C35 N3 C39 -3.0(9) . . . . ?
C34 C35 N3 C39 177.2(5) . . . . ?
C36 C35 N3 Ru1 170.7(5) . . . . ?
C34 C35 N3 Ru1 -9.0(7) . . . . ?
C41 C40 N4 C44 0.1(10) . . . . ?
C41 C40 N4 Ru1 175.6(5) . . . . ?
C43 C44 N4 C40 -2.4(9) . . . . ?
C45 C44 N4 C40 175.2(6) . . . . ?
C43 C44 N4 Ru1 -178.3(5) . . . . ?
C45 C44 N4 Ru1 -0.8(7) . . . . ?
C48 C49 N5 C45 -1.2(10) . . . . ?
C48 C49 N5 Ru1 179.7(6) . . . . ?
C46 C45 N5 C49 0.8(9) . . . . ?
C44 C45 N5 C49 -174.5(6) . . . . ?
C46 C45 N5 Ru1 180.0(5) . . . . ?
C44 C45 N5 Ru1 4.7(7) . . . . ?
C27 C26 O2 P3 58.0(16) . . . . ?
C29 C28 O3 P3 -151.5(5) . . . . ?
P2 C13 P1 C1 -145.1(3) . . . . ?
P2 C13 P1 C7 106.0(4) . . . . ?
P2 C13 P1 Ru1 -23.6(4) . . . . ?
C2 C1 P1 C13 -166.4(5) . . . . ?
C6 C1 P1 C13 17.3(6) . . . . ?
C2 C1 P1 C7 -51.3(6) . . . . ?
C6 C1 P1 C7 132.5(6) . . . . ?
C2 C1 P1 Ru1 77.3(5) . . . . ?
C6 C1 P1 Ru1 -99.0(6) . . . . ?
C12 C7 P1 C13 -168.2(5) . . . . ?
C8 C7 P1 C13 6.7(6) . . . . ?
C12 C7 P1 C1 78.9(6) . . . . ?
C8 C7 P1 C1 -106.1(6) . . . . ?
C12 C7 P1 Ru1 -46.2(6) . . . . ?
C8 C7 P1 Ru1 128.7(5) . . . . ?
P3 N1 P2 C13 157.3(4) . . . . ?
Ru1 N1 P2 C13 -27.9(4) . . . . ?
P3 N1 P2 C20 38.1(5) . . . . ?
Ru1 N1 P2 C20 -147.1(3) . . . . ?
P3 N1 P2 C14 -78.5(4) . . . . ?
Ru1 N1 P2 C14 96.4(3) . . . . ?
P1 C13 P2 N1 34.0(4) . . . . ?
P1 C13 P2 C20 160.1(3) . . . . ?
P1 C13 P2 C14 -87.0(4) . . . . ?
C25 C20 P2 N1 -109.5(5) . . . . ?
C21 C20 P2 N1 75.3(5) . . . . ?
C25 C20 P2 C13 129.6(5) . . . . ?
C21 C20 P2 C13 -45.6(5) . . . . ?
C25 C20 P2 C14 9.7(6) . . . . ?
C21 C20 P2 C14 -165.5(5) . . . . ?
C19 C14 P2 N1 -163.6(5) . . . . ?
C15 C14 P2 N1 14.4(6) . . . . ?
C19 C14 P2 C13 -42.4(6) . . . . ?
C15 C14 P2 C13 135.5(5) . . . . ?
C19 C14 P2 C20 71.6(5) . . . . ?
C15 C14 P2 C20 -110.5(5) . . . . ?
C26 O2 P3 O1 37.1(7) . . . . ?
C26 O2 P3 O3 -83.9(7) . . . . ?
C26 O2 P3 N1 164.7(7) . . . . ?
C28 O3 P3 O1 3.3(5) . . . . ?
C28 O3 P3 O2 124.8(5) . . . . ?
C28 O3 P3 N1 -124.5(5) . . . . ?
P2 N1 P3 O1 -122.9(4) . . . . ?
Ru1 N1 P3 O1 62.4(4) . . . . ?
P2 N1 P3 O2 111.6(4) . . . . ?
Ru1 N1 P3 O2 -63.1(3) . . . . ?
P2 N1 P3 O3 2.3(4) . . . . ?
Ru1 N1 P3 O3 -172.3(2) . . . . ?
C49 N5 Ru1 N4 175.2(6) . . . . ?
C45 N5 Ru1 N4 -3.9(4) . . . . ?
C49 N5 Ru1 N2 3.2(5) . . . . ?
C45 N5 Ru1 N2 -175.9(4) . . . . ?
C49 N5 Ru1 N3 81.2(5) . . . . ?
C45 N5 Ru1 N3 -97.9(4) . . . . ?
C49 N5 Ru1 N1 172.4(18) . . . . ?
C45 N5 Ru1 N1 -7(2) . . . . ?
C49 N5 Ru1 P1 -98.2(5) . . . . ?
C45 N5 Ru1 P1 82.7(4) . . . . ?
C40 N4 Ru1 N5 -173.1(6) . . . . ?
C44 N4 Ru1 N5 2.5(4) . . . . ?
C40 N4 Ru1 N2 -120.5(12) . . . . ?
C44 N4 Ru1 N2 55.1(12) . . . . ?
C40 N4 Ru1 N3 -88.8(5) . . . . ?
C44 N4 Ru1 N3 86.8(4) . . . . ?
C40 N4 Ru1 N1 6.7(5) . . . . ?
C44 N4 Ru1 N1 -177.8(4) . . . . ?
C40 N4 Ru1 P1 92.4(5) . . . . ?
C44 N4 Ru1 P1 -92.0(4) . . . . ?
C30 N2 Ru1 N5 -100.6(5) . . . . ?
C34 N2 Ru1 N5 74.9(4) . . . . ?
C30 N2 Ru1 N4 -152.1(10) . . . . ?
C34 N2 Ru1 N4 23.4(13) . . . . ?
C30 N2 Ru1 N3 175.5(5) . . . . ?
C34 N2 Ru1 N3 -9.0(4) . . . . ?
C30 N2 Ru1 N1 80.4(5) . . . . ?
C34 N2 Ru1 N1 -104.0(4) . . . . ?
C30 N2 Ru1 P1 -5.7(5) . . . . ?
C34 N2 Ru1 P1 169.8(4) . . . . ?
C39 N3 Ru1 N5 87.3(5) . . . . ?
C35 N3 Ru1 N5 -85.9(4) . . . . ?
C39 N3 Ru1 N4 8.4(5) . . . . ?
C35 N3 Ru1 N4 -164.9(4) . . . . ?
C39 N3 Ru1 N2 -177.0(5) . . . . ?
C35 N3 Ru1 N2 9.7(4) . . . . ?
C39 N3 Ru1 N1 -87.2(5) . . . . ?
C35 N3 Ru1 N1 99.6(4) . . . . ?
C39 N3 Ru1 P1 116(7) . . . . ?
C35 N3 Ru1 P1 -57(7) . . . . ?
P2 N1 Ru1 N5 102(2) . . . . ?
P3 N1 Ru1 N5 -82(2) . . . . ?
P2 N1 Ru1 N4 99.6(3) . . . . ?
P3 N1 Ru1 N4 -85.1(3) . . . . ?
P2 N1 Ru1 N2 -88.4(3) . . . . ?
P3 N1 Ru1 N2 86.9(3) . . . . ?
P2 N1 Ru1 N3 -166.9(3) . . . . ?
P3 N1 Ru1 N3 8.4(3) . . . . ?
P2 N1 Ru1 P1 12.6(2) . . . . ?
P3 N1 Ru1 P1 -172.1(3) . . . . ?
C13 P1 Ru1 N5 -168.5(3) . . . . ?
C1 P1 Ru1 N5 -51.4(3) . . . . ?
C7 P1 Ru1 N5 67.3(3) . . . . ?
C13 P1 Ru1 N4 -89.5(3) . . . . ?
C1 P1 Ru1 N4 27.6(3) . . . . ?
C7 P1 Ru1 N4 146.4(3) . . . . ?
C13 P1 Ru1 N2 96.1(3) . . . . ?
C1 P1 Ru1 N2 -146.8(3) . . . . ?
C7 P1 Ru1 N2 -28.0(3) . . . . ?
C13 P1 Ru1 N3 162(7) . . . . ?
C1 P1 Ru1 N3 -81(7) . . . . ?
C7 P1 Ru1 N3 38(7) . . . . ?
C13 P1 Ru1 N1 6.0(3) . . . . ?
C1 P1 Ru1 N1 123.1(3) . . . . ?
C7 P1 Ru1 N1 -118.1(3) . . . . ?
C50 Cl2 C50 Cl2 0.000(2) 2_666 . . 2_666 ?
