#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/36/4073650.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_4073650
loop_
_publ_author_name
'Ionkin, Alex S.'
'Marshall, William J.'
'Fish, Brian M.'
'Schiffhauer, Matthew F.'
'Davidson, Fredric'
'McEwen, Charles N.'
'Keys, Dalen E.'
_publ_section_title
;
 Aromatic 1H-[1,2]Diphosphole with a Planar Tricoordinated Phosphorus,
 Plus η2-Coordination Mode between Ruthenium(0) and a
 Phosphaalkene†
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              5050
_journal_paper_doi               10.1021/om7005084
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C51.5 H78 N2 O2 P2 Ru'
_chemical_formula_weight         920.17
_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                106.128(5)
_cell_angle_beta                 107.568(5)
_cell_angle_gamma                95.599(5)
_cell_formula_units_Z            2
_cell_length_a                   10.419(4)
_cell_length_b                   15.628(5)
_cell_length_c                   17.189(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2512.5(15)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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  0.0657
_diffrn_reflns_av_sigmaI/netI    0.0811
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35485
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.414
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flatneedle
_exptl_crystal_F_000             982
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         11533
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0466
_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)+(0.0431P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1099
_reflns_number_gt                8352
_reflns_number_total             11533
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7005084-file002.cif
_cod_data_source_block           06276
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C51.50 H78 N2 O2 P2 Ru'
_cod_database_code               4073650
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
Ru1 Ru 0.92290(2) 0.214518(15) 0.079654(14) 0.01902(7) Uani 1 1 d .
P1 P 0.82594(7) 0.22378(5) -0.06212(5) 0.01945(16) Uani 1 1 d .
O1 O 0.6789(2) 0.22056(17) 0.13775(15) 0.0431(6) Uani 1 1 d .
N1 N 1.1615(3) 0.16267(17) -0.09058(15) 0.0274(6) Uani 1 1 d .
C1 C 0.7741(3) 0.2208(2) 0.11681(18) 0.0250(7) Uani 1 1 d .
P2 P 1.08083(8) 0.34195(5) 0.19912(5) 0.02100(17) Uani 1 1 d .
O2 O 0.9343(3) 0.02199(15) 0.08535(16) 0.0473(6) Uani 1 1 d .
N2 N 1.0944(2) 0.19815(15) 0.03262(14) 0.0205(5) Uani 1 1 d .
C2 C 0.9275(3) 0.0946(2) 0.08339(18) 0.0264(7) Uani 1 1 d .
C3 C 0.9282(3) 0.15286(19) -0.11453(17) 0.0215(6) Uani 1 1 d .
H3A H 0.8894 0.0895 -0.1242 0.026 Uiso 1 1 calc R
C4 C 0.9541(3) 0.1551(2) -0.19735(18) 0.0294(7) Uani 1 1 d .
H4A H 0.8837 0.1123 -0.2482 0.035 Uiso 1 1 calc R
H4B H 0.9580 0.2155 -0.2025 0.035 Uiso 1 1 calc R
C5 C 1.0942(3) 0.1271(2) -0.18410(19) 0.0325(7) Uani 1 1 d .
H5A H 1.0838 0.0616 -0.2053 0.039 Uiso 1 1 calc R
H5B H 1.1454 0.1542 -0.2129 0.039 Uiso 1 1 calc R
C6 C 1.0698(3) 0.17390(18) -0.04962(18) 0.0213(6) Uani 1 1 d .
C7 C 1.3006(3) 0.1573(2) -0.0452(2) 0.0369(8) Uani 1 1 d .
H7A H 1.3621 0.1752 -0.0730 0.044 Uiso 1 1 calc R
H7B H 1.3053 0.0956 -0.0453 0.044 Uiso 1 1 calc R
C8 C 1.3413(3) 0.2210(3) 0.0463(2) 0.0429(9) Uani 1 1 d .
H8A H 1.3494 0.2833 0.0461 0.051 Uiso 1 1 calc R
H8B H 1.4302 0.2139 0.0803 0.051 Uiso 1 1 calc R
C9 C 1.2361(3) 0.2017(2) 0.0870(2) 0.0339(8) Uani 1 1 d .
H9A H 1.2416 0.1441 0.0975 0.041 Uiso 1 1 calc R
H9B H 1.2581 0.2487 0.1422 0.041 Uiso 1 1 calc R
C10 C 0.9119(3) 0.33830(18) -0.05224(18) 0.0227(6) Uani 1 1 d .
H10A H 0.9565 0.3327 -0.0950 0.027 Uiso 1 1 calc R
H10B H 0.8438 0.3757 -0.0631 0.027 Uiso 1 1 calc R
C11 C 1.0194(3) 0.38407(19) 0.03879(18) 0.0246(6) Uani 1 1 d .
H11A H 1.1052 0.3641 0.0406 0.029 Uiso 1 1 calc R
H11B H 1.0360 0.4494 0.0512 0.029 Uiso 1 1 calc R
C12 C 0.9716(3) 0.36112(19) 0.10668(18) 0.0228(6) Uani 1 1 d .
H12 H 0.904(3) 0.3845(19) 0.1130(18) 0.024(8) Uiso 1 1 d .
C13 C 0.6642(3) 0.20210(19) -0.15536(18) 0.0229(6) Uani 1 1 d .
C14 C 0.6186(3) 0.11633(19) -0.22247(19) 0.0264(7) Uani 1 1 d .
C15 C 0.5672(3) 0.1171(2) -0.30696(19) 0.0307(7) Uani 1 1 d .
H15A H 0.5446 0.0620 -0.3513 0.037 Uiso 1 1 calc R
C16 C 0.5474(3) 0.1949(2) -0.32921(19) 0.0281(7) Uani 1 1 d .
C17 C 0.5568(3) 0.2717(2) -0.26133(19) 0.0285(7) Uani 1 1 d .
H17A H 0.5276 0.3221 -0.2742 0.034 Uiso 1 1 calc R
C18 C 0.6077(3) 0.27659(19) -0.17525(18) 0.0241(6) Uani 1 1 d .
C19 C 0.5988(3) 0.02195(19) -0.20859(19) 0.0289(7) Uani 1 1 d .
C20 C 0.6328(3) 0.0275(2) -0.11392(19) 0.0310(7) Uani 1 1 d .
H20A H 0.7307 0.0407 -0.0859 0.046 Uiso 1 1 calc R
H20B H 0.5950 -0.0296 -0.1110 0.046 Uiso 1 1 calc R
H20C H 0.5941 0.0747 -0.0856 0.046 Uiso 1 1 calc R
C21 C 0.6754(4) -0.0444(2) -0.2515(2) 0.0389(8) Uani 1 1 d .
H21A H 0.7725 -0.0239 -0.2218 0.058 Uiso 1 1 calc R
H21B H 0.6538 -0.0472 -0.3107 0.058 Uiso 1 1 calc R
H21C H 0.6478 -0.1037 -0.2490 0.058 Uiso 1 1 calc R
C22 C 0.4432(3) -0.0180(2) -0.2518(2) 0.0433(9) Uani 1 1 d .
H22A H 0.4161 -0.0264 -0.3124 0.065 Uiso 1 1 calc R
H22B H 0.3932 0.0231 -0.2263 0.065 Uiso 1 1 calc R
H22C H 0.4236 -0.0755 -0.2435 0.065 Uiso 1 1 calc R
C23 C 0.5067(3) 0.1929(2) -0.42303(19) 0.0346(8) Uani 1 1 d .
C24 C 0.6274(4) 0.1702(3) -0.4541(2) 0.0556(11) Uani 1 1 d .
H24A H 0.6043 0.1675 -0.5133 0.083 Uiso 1 1 calc R
H24B H 0.6451 0.1125 -0.4489 0.083 Uiso 1 1 calc R
H24C H 0.7078 0.2165 -0.4193 0.083 Uiso 1 1 calc R
C25 C 0.3791(4) 0.1198(2) -0.4797(2) 0.0489(10) Uani 1 1 d .
H25A H 0.3037 0.1328 -0.4602 0.073 Uiso 1 1 calc R
H25B H 0.3969 0.0616 -0.4761 0.073 Uiso 1 1 calc R
H25C H 0.3563 0.1188 -0.5384 0.073 Uiso 1 1 calc R
C26 C 0.4783(4) 0.2838(2) -0.4334(2) 0.0492(10) Uani 1 1 d .
H26A H 0.4040 0.2991 -0.4137 0.074 Uiso 1 1 calc R
H26B H 0.4540 0.2793 -0.4931 0.074 Uiso 1 1 calc R
H26C H 0.5591 0.3302 -0.4000 0.074 Uiso 1 1 calc R
C27 C 0.5728(3) 0.3545(2) -0.11059(19) 0.0277(7) Uani 1 1 d .
C28 C 0.4142(3) 0.3397(2) -0.1452(2) 0.0417(9) Uani 1 1 d .
H28A H 0.3839 0.3793 -0.1037 0.062 Uiso 1 1 calc R
H28B H 0.3758 0.2777 -0.1549 0.062 Uiso 1 1 calc R
H28C H 0.3847 0.3528 -0.1985 0.062 Uiso 1 1 calc R
C29 C 0.6286(4) 0.4507(2) -0.1081(2) 0.0389(8) Uani 1 1 d .
H29A H 0.5877 0.4940 -0.0767 0.058 Uiso 1 1 calc R
H29B H 0.6062 0.4527 -0.1659 0.058 Uiso 1 1 calc R
H29C H 0.7265 0.4654 -0.0802 0.058 Uiso 1 1 calc R
C30 C 0.6111(3) 0.3484(2) -0.01953(19) 0.0321(7) Uani 1 1 d .
H30A H 0.5693 0.3896 0.0132 0.048 Uiso 1 1 calc R
H30B H 0.7091 0.3643 0.0080 0.048 Uiso 1 1 calc R
H30C H 0.5789 0.2875 -0.0225 0.048 Uiso 1 1 calc R
C31 C 0.9904(3) 0.38008(19) 0.27750(17) 0.0209(6) Uani 1 1 d .
C32 C 0.9556(3) 0.32325(19) 0.32237(18) 0.0237(6) Uani 1 1 d .
C33 C 0.8399(3) 0.3330(2) 0.34690(19) 0.0273(7) Uani 1 1 d .
H33A H 0.8138 0.2938 0.3738 0.033 Uiso 1 1 calc R
C34 C 0.7620(3) 0.3982(2) 0.33332(19) 0.0282(7) Uani 1 1 d .
C35 C 0.8162(3) 0.4640(2) 0.30527(19) 0.0283(7) Uani 1 1 d .
H35A H 0.7727 0.5127 0.3020 0.034 Uiso 1 1 calc R
C36 C 0.9333(3) 0.45998(19) 0.28185(18) 0.0242(6) Uani 1 1 d .
C37 C 1.0345(3) 0.2519(2) 0.35037(19) 0.0279(7) Uani 1 1 d .
C38 C 1.1718(3) 0.2501(3) 0.3349(2) 0.0419(9) Uani 1 1 d .
H38A H 1.1550 0.2267 0.2741 0.063 Uiso 1 1 calc R
H38B H 1.2205 0.2118 0.3631 0.063 Uiso 1 1 calc R
H38C H 1.2258 0.3106 0.3579 0.063 Uiso 1 1 calc R
C39 C 0.9465(4) 0.1561(2) 0.3076(2) 0.0400(9) Uani 1 1 d .
H39A H 0.8669 0.1536 0.3247 0.060 Uiso 1 1 calc R
H39B H 0.9992 0.1134 0.3253 0.060 Uiso 1 1 calc R
H39C H 0.9181 0.1410 0.2461 0.060 Uiso 1 1 calc R
C40 C 1.0704(4) 0.2761(2) 0.44862(19) 0.0383(8) Uani 1 1 d .
H40A H 0.9874 0.2689 0.4616 0.058 Uiso 1 1 calc R
H40B H 1.1189 0.3380 0.4764 0.058 Uiso 1 1 calc R
H40C H 1.1272 0.2366 0.4691 0.058 Uiso 1 1 calc R
C41 C 0.6284(3) 0.3995(2) 0.3525(2) 0.0357(8) Uani 1 1 d .
C42 C 0.5441(4) 0.3040(3) 0.3214(3) 0.0738(14) Uani 1 1 d .
H42A H 0.4579 0.3066 0.3305 0.111 Uiso 1 1 calc R
H42B H 0.5932 0.2684 0.3529 0.111 Uiso 1 1 calc R
H42C H 0.5278 0.2766 0.2610 0.111 Uiso 1 1 calc R
C43 C 0.6593(5) 0.4388(4) 0.4486(3) 0.117(3) Uani 1 1 d .
H43A H 0.7036 0.5015 0.4684 0.176 Uiso 1 1 calc R
H43B H 0.7186 0.4057 0.4778 0.176 Uiso 1 1 calc R
H43C H 0.5751 0.4342 0.4606 0.176 Uiso 1 1 calc R
C44 C 0.5384(5) 0.4516(5) 0.3049(5) 0.136(3) Uani 1 1 d .
H44A H 0.5785 0.5153 0.3296 0.204 Uiso 1 1 calc R
H44B H 0.4489 0.4418 0.3095 0.204 Uiso 1 1 calc R
H44C H 0.5303 0.4311 0.2453 0.204 Uiso 1 1 calc R
C45 C 0.9966(3) 0.5493(2) 0.2722(2) 0.0306(7) Uani 1 1 d .
C46 C 1.0130(4) 0.6266(2) 0.3556(2) 0.0517(10) Uani 1 1 d .
H46A H 1.0617 0.6820 0.3557 0.078 Uiso 1 1 calc R
H46B H 1.0635 0.6111 0.4049 0.078 Uiso 1 1 calc R
H46C H 0.9239 0.6345 0.3581 0.078 Uiso 1 1 calc R
C47 C 0.9033(4) 0.5720(2) 0.1963(2) 0.0407(9) Uani 1 1 d .
H47A H 0.9062 0.5324 0.1433 0.061 Uiso 1 1 calc R
H47B H 0.9341 0.6339 0.2015 0.061 Uiso 1 1 calc R
H47C H 0.8108 0.5640 0.1964 0.061 Uiso 1 1 calc R
C48 C 1.1416(3) 0.5538(2) 0.2668(2) 0.0387(8) Uani 1 1 d .
H48A H 1.1371 0.5127 0.2124 0.058 Uiso 1 1 calc R
H48B H 1.1998 0.5370 0.3129 0.058 Uiso 1 1 calc R
H48C H 1.1784 0.6146 0.2716 0.058 Uiso 1 1 calc R
C50 C 0.0512(7) 0.1310(4) 0.6007(4) 0.0894(17) Uani 1 1 d .
C51 C 0.0093(12) 0.0488(7) 0.5327(7) 0.070(3) Uani 0.50 1 d P
C52 C 0.0947(6) -0.0233(4) 0.5444(4) 0.0716(14) Uani 1 1 d .
C53 C -0.0547(11) 0.1043(7) 0.5220(9) 0.076(3) Uani 0.50 1 d P
C54 C 0.1306(12) 0.0555(8) 0.6091(7) 0.081(3) Uani 0.50 1 d P
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'
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
C1 Ru1 C2 92.44(13) . .
C1 Ru1 N2 176.51(11) . .
C2 Ru1 N2 84.42(11) . .
C1 Ru1 C12 93.17(12) . .
C2 Ru1 C12 163.62(12) . .
N2 Ru1 C12 90.26(10) . .
C1 Ru1 P1 101.09(9) . .
C2 Ru1 P1 114.44(9) . .
N2 Ru1 P1 78.89(6) . .
C12 Ru1 P1 79.48(8) . .
C1 Ru1 P2 96.69(9) . .
C2 Ru1 P2 119.22(9) . .
N2 Ru1 P2 86.21(7) . .
C12 Ru1 P2 44.76(8) . .
P1 Ru1 P2 122.17(3) . .
C3 P1 C10 99.74(13) . .
C3 P1 C13 100.75(13) . .
C10 P1 C13 102.16(13) . .
C3 P1 Ru1 98.18(9) . .
C10 P1 Ru1 103.25(9) . .
C13 P1 Ru1 145.04(10) . .
C6 N1 C7 120.5(2) . .
C6 N1 C5 111.7(2) . .
C7 N1 C5 124.6(2) . .
O1 C1 Ru1 176.9(3) . .
C12 P2 C31 101.02(14) . .
C12 P2 Ru1 59.99(10) . .
C31 P2 Ru1 106.86(9) . .
C6 N2 C9 116.2(2) . .
C6 N2 Ru1 118.73(19) . .
C9 N2 Ru1 124.66(18) . .
O2 C2 Ru1 177.8(3) . .
C6 C3 C4 103.3(2) . .
C6 C3 P1 106.69(18) . .
C4 C3 P1 125.7(2) . .
C5 C4 C3 102.1(2) . .
N1 C5 C4 102.9(2) . .
N2 C6 N1 127.5(3) . .
N2 C6 C3 123.0(3) . .
N1 C6 C3 109.5(2) . .
N1 C7 C8 107.4(3) . .
C7 C8 C9 111.1(3) . .
N2 C9 C8 112.8(3) . .
C11 C10 P1 110.37(18) . .
C12 C11 C10 111.4(2) . .
C11 C12 P2 124.3(2) . .
C11 C12 Ru1 111.47(19) . .
P2 C12 Ru1 75.25(11) . .
C14 C13 C18 116.7(3) . .
C14 C13 P1 120.3(2) . .
C18 C13 P1 120.2(2) . .
C15 C14 C13 117.3(3) . .
C15 C14 C19 116.7(3) . .
C13 C14 C19 125.1(3) . .
C16 C15 C14 124.1(3) . .
C15 C16 C17 115.2(3) . .
C15 C16 C23 121.4(3) . .
C17 C16 C23 123.2(3) . .
C18 C17 C16 123.2(3) . .
C17 C18 C13 118.1(3) . .
C17 C18 C27 115.9(2) . .
C13 C18 C27 125.0(3) . .
C20 C19 C21 110.0(3) . .
C20 C19 C22 105.3(3) . .
C21 C19 C22 108.2(3) . .
C20 C19 C14 114.1(2) . .
C21 C19 C14 113.2(3) . .
C22 C19 C14 105.4(2) . .
C25 C23 C26 108.4(3) . .
C25 C23 C16 110.8(3) . .
C26 C23 C16 112.6(3) . .
C25 C23 C24 108.9(3) . .
C26 C23 C24 108.6(3) . .
C16 C23 C24 107.5(3) . .
C30 C27 C29 110.7(3) . .
C30 C27 C28 105.6(3) . .
C29 C27 C28 107.1(3) . .
C30 C27 C18 113.9(2) . .
C29 C27 C18 114.1(3) . .
C28 C27 C18 104.6(2) . .
C32 C31 C36 117.9(2) . .
C32 C31 P2 121.0(2) . .
C36 C31 P2 120.1(2) . .
C33 C32 C31 117.8(3) . .
C33 C32 C37 115.2(3) . .
C31 C32 C37 126.9(3) . .
C34 C33 C32 123.6(3) . .
C33 C34 C35 116.1(3) . .
C33 C34 C41 121.5(3) . .
C35 C34 C41 122.4(3) . .
C34 C35 C36 122.8(3) . .
C35 C36 C31 118.3(3) . .
C35 C36 C45 114.9(3) . .
C31 C36 C45 126.5(3) . .
C39 C37 C38 108.4(3) . .
C39 C37 C40 108.1(3) . .
C38 C37 C40 105.6(3) . .
C39 C37 C32 111.6(3) . .
C38 C37 C32 115.4(3) . .
C40 C37 C32 107.3(2) . .
C44 C41 C43 110.8(4) . .
C44 C41 C42 105.4(4) . .
C43 C41 C42 108.3(4) . .
C44 C41 C34 111.6(3) . .
C43 C41 C34 110.0(3) . .
C42 C41 C34 110.7(3) . .
C47 C45 C48 109.0(3) . .
C47 C45 C46 107.7(3) . .
C48 C45 C46 105.0(3) . .
C47 C45 C36 112.6(3) . .
C48 C45 C36 115.6(3) . .
C46 C45 C36 106.4(3) . .
C53 C50 C51 49.5(6) . .
C53 C50 C54 110.9(7) . .
C51 C50 C54 61.4(7) . .
C53 C51 C52 65.4(10) . 2_556
C53 C51 C50 64.7(9) . .
C52 C51 C50 130.1(9) 2_556 .
C53 C51 C54 128.0(14) . .
C52 C51 C54 166.5(10) 2_556 .
C50 C51 C54 63.3(8) . .
C53 C51 C52 178.1(9) . .
C52 C51 C52 113.9(8) 2_556 .
C50 C51 C52 116.0(10) . .
C54 C51 C52 52.7(6) . .
C53 C51 C51 127.3(17) . 2_556
C52 C51 C51 61.9(8) 2_556 2_556
C50 C51 C51 167.9(15) . 2_556
C54 C51 C51 104.7(11) . 2_556
C52 C51 C51 52.0(6) . 2_556
C54 C52 C51 128.7(8) . 2_556
C54 C52 C53 178.7(7) . 2_556
C51 C52 C53 50.5(6) 2_556 2_556
C54 C52 C51 62.6(7) . .
C51 C52 C51 66.1(8) 2_556 .
C53 C52 C51 116.6(9) 2_556 .
C51 C53 C52 64.1(9) . 2_556
C51 C53 C50 65.8(9) . .
C52 C53 C50 129.9(8) 2_556 .
C52 C54 C51 64.7(7) . .
C52 C54 C50 120.0(9) . .
C51 C54 C50 55.3(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C1 1.847(3) .
Ru1 C2 1.897(3) .
Ru1 N2 2.181(2) .
Ru1 C12 2.182(3) .
Ru1 P1 2.3913(11) .
Ru1 P2 2.4370(9) .
P1 C3 1.852(3) .
P1 C10 1.860(3) .
P1 C13 1.866(3) .
O1 C1 1.153(3) .
N1 C6 1.345(3) .
N1 C7 1.447(4) .
N1 C5 1.460(4) .
P2 C12 1.775(3) .
P2 C31 1.868(3) .
O2 C2 1.154(3) .
N2 C6 1.293(3) .
N2 C9 1.476(4) .
C3 C6 1.496(4) .
C3 C4 1.536(4) .
C4 C5 1.534(4) .
C7 C8 1.514(4) .
C8 C9 1.515(4) .
C10 C11 1.542(4) .
C11 C12 1.512(4) .
C13 C14 1.428(4) .
C13 C18 1.432(4) .
C14 C15 1.392(4) .
C14 C19 1.562(4) .
C15 C16 1.389(4) .
C16 C17 1.393(4) .
C16 C23 1.529(4) .
C17 C18 1.390(4) .
C18 C27 1.559(4) .
C19 C20 1.533(4) .
C19 C21 1.533(4) .
C19 C22 1.545(4) .
C23 C25 1.525(5) .
C23 C26 1.526(4) .
C23 C24 1.542(5) .
C27 C30 1.527(4) .
C27 C29 1.542(4) .
C27 C28 1.547(4) .
C31 C32 1.415(4) .
C31 C36 1.428(4) .
C32 C33 1.400(4) .
C32 C37 1.546(4) .
C33 C34 1.388(4) .
C34 C35 1.391(4) .
C34 C41 1.525(4) .
C35 C36 1.396(4) .
C36 C45 1.558(4) .
C37 C39 1.529(4) .
C37 C38 1.533(4) .
C37 C40 1.540(4) .
C41 C44 1.506(5) .
C41 C43 1.512(6) .
C41 C42 1.517(5) .
C45 C47 1.526(4) .
C45 C48 1.537(4) .
C45 C46 1.547(4) .
C50 C53 1.385(13) .
C50 C51 1.398(12) .
C50 C54 1.520(11) .
C51 C53 1.165(12) .
C51 C52 1.358(12) 2_556
C51 C54 1.493(16) .
C51 C52 1.521(11) .
C51 C51 1.58(2) 2_556
C52 C54 1.338(11) .
C52 C51 1.358(12) 2_556
C52 C53 1.373(13) 2_556
C53 C52 1.373(13) 2_556
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
C1 Ru1 P1 C3 -148.22(13) . .
C2 Ru1 P1 C3 -50.36(14) . .
N2 Ru1 P1 C3 28.22(11) . .
C12 Ru1 P1 C3 120.58(13) . .
P2 Ru1 P1 C3 106.50(10) . .
C1 Ru1 P1 C10 109.69(13) . .
C2 Ru1 P1 C10 -152.45(14) . .
N2 Ru1 P1 C10 -73.87(11) . .
C12 Ru1 P1 C10 18.49(13) . .
P2 Ru1 P1 C10 4.41(10) . .
C1 Ru1 P1 C13 -25.92(19) . .
C2 Ru1 P1 C13 71.94(19) . .
N2 Ru1 P1 C13 150.52(17) . .
C12 Ru1 P1 C13 -117.12(18) . .
P2 Ru1 P1 C13 -131.21(16) . .
C2 Ru1 C1 O1 -38(5) . .
N2 Ru1 C1 O1 -11(6) . .
C12 Ru1 C1 O1 158(5) . .
P1 Ru1 C1 O1 78(5) . .
P2 Ru1 C1 O1 -157(5) . .
C1 Ru1 P2 C12 -87.76(15) . .
C2 Ru1 P2 C12 175.65(15) . .
N2 Ru1 P2 C12 94.20(13) . .
P1 Ru1 P2 C12 19.86(12) . .
C1 Ru1 P2 C31 5.44(13) . .
C2 Ru1 P2 C31 -91.15(14) . .
N2 Ru1 P2 C31 -172.60(11) . .
C12 Ru1 P2 C31 93.19(15) . .
P1 Ru1 P2 C31 113.05(10) . .
C1 Ru1 N2 C6 70.6(18) . .
C2 Ru1 N2 C6 96.9(2) . .
C12 Ru1 N2 C6 -98.6(2) . .
P1 Ru1 N2 C6 -19.42(19) . .
P2 Ru1 N2 C6 -143.3(2) . .
C1 Ru1 N2 C9 -101.5(17) . .
C2 Ru1 N2 C9 -75.2(2) . .
C12 Ru1 N2 C9 89.3(2) . .
P1 Ru1 N2 C9 168.5(2) . .
P2 Ru1 N2 C9 44.6(2) . .
C1 Ru1 C2 O2 -168(7) . .
N2 Ru1 C2 O2 14(7) . .
C12 Ru1 C2 O2 -58(8) . .
P1 Ru1 C2 O2 89(7) . .
P2 Ru1 C2 O2 -69(8) . .
C10 P1 C3 C6 67.6(2) . .
C13 P1 C3 C6 172.11(18) . .
Ru1 P1 C3 C6 -37.43(19) . .
C10 P1 C3 C4 -53.2(3) . .
C13 P1 C3 C4 51.3(3) . .
Ru1 P1 C3 C4 -158.2(2) . .
C6 C3 C4 C5 28.8(3) . .
P1 C3 C4 C5 151.0(2) . .
C6 N1 C5 C4 23.2(3) . .
C7 N1 C5 C4 -177.1(3) . .
C3 C4 C5 N1 -31.2(3) . .
C9 N2 C6 N1 -9.1(4) . .
Ru1 N2 C6 N1 178.1(2) . .
C9 N2 C6 C3 170.3(3) . .
Ru1 N2 C6 C3 -2.5(3) . .
C7 N1 C6 N2 14.3(4) . .
C5 N1 C6 N2 175.0(3) . .
C7 N1 C6 C3 -165.1(3) . .
C5 N1 C6 C3 -4.5(3) . .
C4 C3 C6 N2 164.4(3) . .
P1 C3 C6 N2 30.2(3) . .
C4 C3 C6 N1 -16.2(3) . .
P1 C3 C6 N1 -150.3(2) . .
C6 N1 C7 C8 -35.5(4) . .
C5 N1 C7 C8 166.4(3) . .
N1 C7 C8 C9 52.6(4) . .
C6 N2 C9 C8 27.7(4) . .
Ru1 N2 C9 C8 -160.0(2) . .
C7 C8 C9 N2 -50.8(4) . .
C3 P1 C10 C11 -97.2(2) . .
C13 P1 C10 C11 159.4(2) . .
Ru1 P1 C10 C11 3.6(2) . .
P1 C10 C11 C12 -36.2(3) . .
C10 C11 C12 P2 142.8(2) . .
C10 C11 C12 Ru1 56.4(3) . .
C31 P2 C12 C11 150.6(2) . .
Ru1 P2 C12 C11 -106.2(3) . .
C31 P2 C12 Ru1 -103.22(11) . .
C1 Ru1 C12 C11 -142.2(2) . .
C2 Ru1 C12 C11 108.0(4) . .
N2 Ru1 C12 C11 37.2(2) . .
P1 Ru1 C12 C11 -41.46(19) . .
P2 Ru1 C12 C11 121.5(2) . .
C1 Ru1 C12 P2 96.30(12) . .
C2 Ru1 C12 P2 -13.6(5) . .
N2 Ru1 C12 P2 -84.35(11) . .
P1 Ru1 C12 P2 -163.00(10) . .
C3 P1 C13 C14 31.7(3) . .
C10 P1 C13 C14 134.3(2) . .
Ru1 P1 C13 C14 -89.9(3) . .
C3 P1 C13 C18 -128.7(2) . .
C10 P1 C13 C18 -26.2(3) . .
Ru1 P1 C13 C18 109.7(2) . .
C18 C13 C14 C15 23.1(4) . .
P1 C13 C14 C15 -138.0(3) . .
C18 C13 C14 C19 -146.0(3) . .
P1 C13 C14 C19 52.9(4) . .
C13 C14 C15 C16 -5.4(5) . .
C19 C14 C15 C16 164.6(3) . .
C14 C15 C16 C17 -12.1(5) . .
C14 C15 C16 C23 172.7(3) . .
C15 C16 C17 C18 11.9(5) . .
C23 C16 C17 C18 -172.9(3) . .
C16 C17 C18 C13 5.7(5) . .
C16 C17 C18 C27 -163.1(3) . .
C14 C13 C18 C17 -23.3(4) . .
P1 C13 C18 C17 137.8(2) . .
C14 C13 C18 C27 144.3(3) . .
P1 C13 C18 C27 -54.5(4) . .
C15 C14 C19 C20 -169.2(3) . .
C13 C14 C19 C20 0.0(4) . .
C15 C14 C19 C21 63.9(4) . .
C13 C14 C19 C21 -126.9(3) . .
C15 C14 C19 C22 -54.1(4) . .
C13 C14 C19 C22 115.1(3) . .
C15 C16 C23 C25 53.4(4) . .
C17 C16 C23 C25 -121.4(3) . .
C15 C16 C23 C26 175.0(3) . .
C17 C16 C23 C26 0.2(5) . .
C15 C16 C23 C24 -65.5(4) . .
C17 C16 C23 C24 119.7(3) . .
C17 C18 C27 C30 170.9(3) . .
C13 C18 C27 C30 3.0(4) . .
C17 C18 C27 C29 -60.6(4) . .
C13 C18 C27 C29 131.4(3) . .
C17 C18 C27 C28 56.1(3) . .
C13 C18 C27 C28 -111.9(3) . .
C12 P2 C31 C32 127.5(2) . .
Ru1 P2 C31 C32 65.7(2) . .
C12 P2 C31 C36 -41.2(3) . .
Ru1 P2 C31 C36 -103.0(2) . .
C36 C31 C32 C33 18.0(4) . .
P2 C31 C32 C33 -151.0(2) . .
C36 C31 C32 C37 -160.1(3) . .
P2 C31 C32 C37 31.0(4) . .
C31 C32 C33 C34 -3.2(4) . .
C37 C32 C33 C34 175.1(3) . .
C32 C33 C34 C35 -9.5(4) . .
C32 C33 C34 C41 173.4(3) . .
C33 C34 C35 C36 7.5(4) . .
C41 C34 C35 C36 -175.5(3) . .
C34 C35 C36 C31 7.1(4) . .
C34 C35 C36 C45 -166.9(3) . .
C32 C31 C36 C35 -19.9(4) . .
P2 C31 C36 C35 149.1(2) . .
C32 C31 C36 C45 153.3(3) . .
P2 C31 C36 C45 -37.6(4) . .
C33 C32 C37 C39 63.8(3) . .
C31 C32 C37 C39 -118.1(3) . .
C33 C32 C37 C38 -171.9(3) . .
C31 C32 C37 C38 6.3(4) . .
C33 C32 C37 C40 -54.5(3) . .
C31 C32 C37 C40 123.6(3) . .
C33 C34 C41 C44 -159.6(4) . .
C35 C34 C41 C44 23.4(5) . .
C33 C34 C41 C43 77.0(5) . .
C35 C34 C41 C43 -99.9(4) . .
C33 C34 C41 C42 -42.6(4) . .
C35 C34 C41 C42 140.5(4) . .
C35 C36 C45 C47 -67.0(3) . .
C31 C36 C45 C47 119.5(3) . .
C35 C36 C45 C48 166.8(3) . .
C31 C36 C45 C48 -6.7(4) . .
C35 C36 C45 C46 50.7(4) . .
C31 C36 C45 C46 -122.8(3) . .
C54 C50 C51 C53 -179.2(8) . .
C53 C50 C51 C52 0.1(8) . 2_556
C54 C50 C51 C52 -179.1(11) . 2_556
C53 C50 C51 C54 179.2(8) . .
C53 C50 C51 C52 178.1(9) . .
C54 C50 C51 C52 -1.1(6) . .
C53 C50 C51 C51 172(5) . 2_556
C54 C50 C51 C51 -7(4) . 2_556
C53 C51 C52 C54 113(48) . .
C52 C51 C52 C54 179.6(9) 2_556 .
C50 C51 C52 C54 1.2(7) . .
C51 C51 C52 C54 179.6(9) 2_556 .
C53 C51 C52 C51 -67(48) . 2_556
C52 C51 C52 C51 0.002(3) 2_556 2_556
C50 C51 C52 C51 -178.3(11) . 2_556
C54 C51 C52 C51 -179.6(9) . 2_556
C53 C51 C52 C53 -68(48) . 2_556
C52 C51 C52 C53 -1.6(8) 2_556 2_556
C50 C51 C52 C53 -179.9(6) . 2_556
C54 C51 C52 C53 178.8(8) . 2_556
C51 C51 C52 C53 -1.6(8) 2_556 2_556
C50 C51 C53 C52 179.9(6) . 2_556
C54 C51 C53 C52 179.0(11) . 2_556
C52 C51 C53 C52 67(48) . 2_556
C51 C51 C53 C52 2.1(10) 2_556 2_556
C52 C51 C53 C50 -179.9(6) 2_556 .
C54 C51 C53 C50 -0.9(9) . .
C52 C51 C53 C50 -113(48) . .
C51 C51 C53 C50 -177.8(13) 2_556 .
C54 C50 C53 C51 0.7(8) . .
C51 C50 C53 C52 -0.1(8) . 2_556
C54 C50 C53 C52 0.6(11) . 2_556
C51 C52 C54 C51 0.5(10) 2_556 .
C53 C52 C54 C51 -52(31) 2_556 .
C51 C52 C54 C50 -0.7(12) 2_556 .
C53 C52 C54 C50 -54(32) 2_556 .
C51 C52 C54 C50 -1.2(6) . .
C53 C51 C54 C52 -177.8(11) . .
C52 C51 C54 C52 -2(3) 2_556 .
C50 C51 C54 C52 -178.7(7) . .
C51 C51 C54 C52 -0.4(7) 2_556 .
C53 C51 C54 C50 0.9(9) . .
C52 C51 C54 C50 177(4) 2_556 .
C52 C51 C54 C50 178.7(7) . .
C51 C51 C54 C50 178.4(10) 2_556 .
C53 C50 C54 C52 0.7(10) . .
C51 C50 C54 C52 1.3(7) . .
C53 C50 C54 C51 -0.6(7) . .
