#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:17:18 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179239 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/59/4315951.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_4315951
loop_
_publ_author_name
'Manuel Jiménez-Tenorio'
'M. Carmen Puerta'
'Pedro Valerga'
'Salvador Moncho'
'Gregori Ujaque'
'Agustí Lledós'
_publ_contact_author_address
;
Departamento de CMIM y Química Inorgánica
Universidad de Cádiz
Facultad de Ciencias
Campus Universitario del Río San Pedro
11510. Puerto Real. SPAIN.
;
_publ_contact_author_email       pedro.valerga@uca.es
_publ_contact_author_fax         '34 (956) 016288'
_publ_contact_author_name        'Pedro Valerga'
_publ_contact_author_phone       '34 (956) 016340'
_publ_section_title
;
 Proton-Transfer Reactions to Half-Sandwich Ruthenium Trihydride Complexes
 Bearing Hemilabile P,N Ligands: Experimental and Density Functional
 Theory Studies
;
_journal_issue                   13
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6035
_journal_page_last               6057
_journal_paper_doi               10.1021/ic100710d
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C26 H40 N P Ru'
_chemical_formula_sum            'C26 H40 N P Ru'
_chemical_formula_weight         498.63
_chemical_name_systematic
'{κ¹ P-2-[(Diisopropylphosphanyl)-methyl]-quinoline}-trihydrido-(pentahapto-pentamethyl-cyclopentadienyl)-ruthenium (IV)'
_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     vecmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.17(3)
_cell_angle_beta                 92.68(3)
_cell_angle_gamma                112.14(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8380(18)
_cell_length_b                   10.743(2)
_cell_length_c                   14.114(3)
_cell_measurement_reflns_used    8033
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.603
_cell_measurement_theta_min      2.468
_cell_volume                     1236.1(5)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP-3 vers. 1.08 (Farrugia, 2005)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '1700 omega scan frames, 0.3 deg, 10 sec'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10561
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         2.05
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker SMART APEX'
_diffrn_standards_decay_%        0.0038
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0247
_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)+(0.0294P)²+0.8408P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0615
_reflns_number_gt                5444
_reflns_number_total             5568
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100710d_si_002_3.cif
_cod_data_source_block           pv0915_55
_cod_database_code               4315951
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.874034(15) 0.811817(12) 0.726066(8) 0.01423(5) Uani 1 1 d . . .
H1 H 0.995(2) 0.764(2) 0.7765(14) 0.018 Uiso 1 1 d . . .
H2 H 0.934(2) 0.885(2) 0.8236(14) 0.018 Uiso 1 1 d . . .
H3 H 0.749(3) 0.833(2) 0.7913(14) 0.018 Uiso 1 1 d . . .
P1 P 0.72114(5) 0.61363(4) 0.78187(3) 0.01393(9) Uani 1 1 d . . .
N1 N 0.50944(17) 0.67890(14) 0.96969(10) 0.0174(3) Uani 1 1 d . . .
C1 C 1.0630(2) 0.93883(17) 0.63707(11) 0.0177(3) Uani 1 1 d . . .
C2 C 0.9455(2) 0.99881(16) 0.64896(11) 0.0176(3) Uani 1 1 d . . .
C3 C 0.7921(2) 0.90806(17) 0.60354(12) 0.0181(3) Uani 1 1 d . . .
C4 C 0.8144(2) 0.79218(17) 0.56327(12) 0.0196(3) Uani 1 1 d . . .
C5 C 0.9820(2) 0.80970(17) 0.58460(12) 0.0196(3) Uani 1 1 d . . .
C6 C 1.2426(2) 1.0059(2) 0.66438(13) 0.0261(4) Uani 1 1 d . . .
H6A H 1.2973 1.0595 0.6130 0.039 Uiso 1 1 calc R . .
H6B H 1.2881 0.9372 0.6753 0.039 Uiso 1 1 calc R . .
H6C H 1.2601 1.0650 0.7227 0.039 Uiso 1 1 calc R . .
C7 C 0.9814(2) 1.13875(17) 0.69302(13) 0.0245(4) Uani 1 1 d . . .
H7A H 1.0597 1.1576 0.7486 0.037 Uiso 1 1 calc R . .
H7B H 0.8797 1.1453 0.7128 0.037 Uiso 1 1 calc R . .
H7C H 1.0283 1.2044 0.6463 0.037 Uiso 1 1 calc R . .
C8 C 0.6404(2) 0.9394(2) 0.59235(14) 0.0265(4) Uani 1 1 d . . .
H8A H 0.6535 1.0030 0.5433 0.040 Uiso 1 1 calc R . .
H8B H 0.6233 0.9796 0.6529 0.040 Uiso 1 1 calc R . .
H8C H 0.5457 0.8561 0.5736 0.040 Uiso 1 1 calc R . .
C9 C 0.6883(3) 0.67830(19) 0.50144(13) 0.0289(4) Uani 1 1 d . . .
H9A H 0.5800 0.6587 0.5254 0.043 Uiso 1 1 calc R . .
H9B H 0.7154 0.5979 0.5027 0.043 Uiso 1 1 calc R . .
H9C H 0.6873 0.7041 0.4360 0.043 Uiso 1 1 calc R . .
C10 C 1.0668(3) 0.7215(2) 0.54709(14) 0.0294(4) Uani 1 1 d . . .
H10A H 0.9850 0.6324 0.5251 0.044 Uiso 1 1 calc R . .
H10B H 1.1405 0.7122 0.5978 0.044 Uiso 1 1 calc R . .
H10C H 1.1302 0.7624 0.4939 0.044 Uiso 1 1 calc R . .
C11 C 0.7254(2) 0.61633(16) 0.91373(11) 0.0171(3) Uani 1 1 d . . .
H11A H 0.6572 0.5247 0.9305 0.020 Uiso 1 1 calc R . .
H11B H 0.8393 0.6349 0.9381 0.020 Uiso 1 1 calc R . .
C12 C 0.6688(2) 0.71465(16) 0.96642(11) 0.0160(3) Uani 1 1 d . . .
C13 C 0.7838(2) 0.83619(17) 1.01387(12) 0.0192(3) Uani 1 1 d . . .
H13 H 0.8978 0.8595 1.0085 0.023 Uiso 1 1 calc R . .
C14 C 0.7300(2) 0.91899(17) 1.06699(12) 0.0213(3) Uani 1 1 d . . .
H14 H 0.8061 0.9993 1.1000 0.026 Uiso 1 1 calc R . .
C15 C 0.5596(2) 0.88392(17) 1.07233(11) 0.0200(3) Uani 1 1 d . . .
C16 C 0.4907(3) 0.9639(2) 1.12437(13) 0.0276(4) Uani 1 1 d . . .
H16 H 0.5606 1.0456 1.1587 0.033 Uiso 1 1 calc R . .
C17 C 0.3249(3) 0.9243(2) 1.12552(13) 0.0310(4) Uani 1 1 d . . .
H17 H 0.2800 0.9780 1.1613 0.037 Uiso 1 1 calc R . .
C18 C 0.2200(3) 0.8045(2) 1.07396(14) 0.0299(4) Uani 1 1 d . . .
H18 H 0.1048 0.7784 1.0748 0.036 Uiso 1 1 calc R . .
C19 C 0.2820(2) 0.7249(2) 1.02242(13) 0.0241(4) Uani 1 1 d . . .
H19 H 0.2098 0.6443 0.9879 0.029 Uiso 1 1 calc R . .
C20 C 0.4534(2) 0.76271(17) 1.02065(11) 0.0183(3) Uani 1 1 d . . .
C21 C 0.7792(2) 0.46478(17) 0.76113(12) 0.0190(3) Uani 1 1 d . . .
H21 H 0.7115 0.3934 0.8012 0.023 Uiso 1 1 calc R . .
C22 C 0.9586(2) 0.4975(2) 0.79227(17) 0.0319(4) Uani 1 1 d . . .
H22A H 0.9818 0.4153 0.7855 0.048 Uiso 1 1 calc R . .
H22B H 0.9806 0.5338 0.8589 0.048 Uiso 1 1 calc R . .
H22C H 1.0287 0.5645 0.7524 0.048 Uiso 1 1 calc R . .
C23 C 0.7427(3) 0.4055(2) 0.65770(14) 0.0327(5) Uani 1 1 d . . .
H23A H 0.7966 0.4763 0.6156 0.049 Uiso 1 1 calc R . .
H23B H 0.6242 0.3692 0.6419 0.049 Uiso 1 1 calc R . .
H23C H 0.7840 0.3331 0.6493 0.049 Uiso 1 1 calc R . .
C24 C 0.5014(2) 0.53967(17) 0.73802(12) 0.0188(3) Uani 1 1 d . . .
H24 H 0.4997 0.5065 0.6702 0.023 Uiso 1 1 calc R . .
C25 C 0.4190(2) 0.64176(19) 0.73530(13) 0.0241(4) Uani 1 1 d . . .
H25A H 0.3153 0.6024 0.6960 0.036 Uiso 1 1 calc R . .
H25B H 0.4912 0.7232 0.7081 0.036 Uiso 1 1 calc R . .
H25C H 0.3977 0.6651 0.8001 0.036 Uiso 1 1 calc R . .
C26 C 0.3960(2) 0.41579(19) 0.78752(14) 0.0261(4) Uani 1 1 d . . .
H26A H 0.3882 0.4428 0.8540 0.039 Uiso 1 1 calc R . .
H26B H 0.4465 0.3487 0.7852 0.039 Uiso 1 1 calc R . .
H26C H 0.2861 0.3767 0.7550 0.039 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
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'
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
_geom_angle_publ_flag
C1 Ru1 C2 37.41(6) . . ?
C1 Ru1 C5 37.59(6) . . ?
C2 Ru1 C5 62.24(6) . . ?
C1 Ru1 P1 153.34(5) . . ?
C2 Ru1 P1 161.29(5) . . ?
C5 Ru1 P1 118.83(5) . . ?
C1 Ru1 C3 61.82(6) . . ?
C2 Ru1 C3 36.97(6) . . ?
C5 Ru1 C3 61.23(6) . . ?
P1 Ru1 C3 125.14(5) . . ?
C1 Ru1 C4 61.68(7) . . ?
C2 Ru1 C4 61.29(7) . . ?
C5 Ru1 C4 36.61(6) . . ?
P1 Ru1 C4 107.45(6) . . ?
C3 Ru1 C4 36.07(6) . . ?
C1 Ru1 H1 92.1(8) . . ?
C2 Ru1 H1 124.2(8) . . ?
C5 Ru1 H1 93.1(8) . . ?
P1 Ru1 H1 74.4(8) . . ?
C3 Ru1 H1 152.5(8) . . ?
C4 Ru1 H1 125.4(8) . . ?
C1 Ru1 H2 101.4(8) . . ?
C2 Ru1 H2 94.8(8) . . ?
C5 Ru1 H2 136.2(8) . . ?
P1 Ru1 H2 94.9(8) . . ?
C3 Ru1 H2 122.2(8) . . ?
C4 Ru1 H2 156.0(8) . . ?
H1 Ru1 H2 68.5(10) . . ?
C1 Ru1 H3 136.1(7) . . ?
C2 Ru1 H3 100.6(7) . . ?
C5 Ru1 H3 153.2(8) . . ?
P1 Ru1 H3 70.5(7) . . ?
C3 Ru1 H3 92.5(8) . . ?
C4 Ru1 H3 118.0(8) . . ?
H1 Ru1 H3 113.7(11) . . ?
H2 Ru1 H3 60.9(10) . . ?
C11 P1 C24 106.18(8) . . ?
C11 P1 C21 97.17(8) . . ?
C24 P1 C21 100.65(8) . . ?
C11 P1 Ru1 114.39(6) . . ?
C24 P1 Ru1 116.30(6) . . ?
C21 P1 Ru1 119.50(6) . . ?
C12 N1 C20 118.27(15) . . ?
C2 C1 C5 108.01(15) . . ?
C2 C1 C6 125.47(16) . . ?
C5 C1 C6 126.16(16) . . ?
C2 C1 Ru1 71.91(9) . . ?
C5 C1 Ru1 72.80(10) . . ?
C6 C1 Ru1 126.41(12) . . ?
C1 C2 C3 108.02(15) . . ?
C1 C2 C7 125.54(16) . . ?
C3 C2 C7 126.19(16) . . ?
C1 C2 Ru1 70.68(10) . . ?
C3 C2 Ru1 73.70(10) . . ?
C7 C2 Ru1 125.83(12) . . ?
C4 C3 C2 108.34(15) . . ?
C4 C3 C8 126.76(16) . . ?
C2 C3 C8 124.59(16) . . ?
C4 C3 Ru1 72.98(10) . . ?
C2 C3 Ru1 69.33(10) . . ?
C8 C3 Ru1 128.36(12) . . ?
C3 C4 C5 107.95(15) . . ?
C3 C4 C9 125.60(17) . . ?
C5 C4 C9 126.21(17) . . ?
C3 C4 Ru1 70.95(10) . . ?
C5 C4 Ru1 69.50(10) . . ?
C9 C4 Ru1 129.47(13) . . ?
C4 C5 C1 107.67(15) . . ?
C4 C5 C10 126.92(17) . . ?
C1 C5 C10 124.79(17) . . ?
C4 C5 Ru1 73.89(10) . . ?
C1 C5 Ru1 69.61(9) . . ?
C10 C5 Ru1 128.93(12) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 P1 118.12(12) . . ?
C12 C11 H11A 107.8 . . ?
P1 C11 H11A 107.8 . . ?
C12 C11 H11B 107.8 . . ?
P1 C11 H11B 107.8 . . ?
H11A C11 H11B 107.1 . . ?
N1 C12 C13 122.60(15) . . ?
N1 C12 C11 116.53(15) . . ?
C13 C12 C11 120.80(15) . . ?
C14 C13 C12 119.85(16) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 119.21(16) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C14 C15 C16 123.72(17) . . ?
C14 C15 C20 117.22(15) . . ?
C16 C15 C20 119.04(17) . . ?
C17 C16 C15 120.49(19) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.33(17) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 120.86(19) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 120.07(19) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
N1 C20 C19 117.97(16) . . ?
N1 C20 C15 122.81(16) . . ?
C19 C20 C15 119.21(16) . . ?
C22 C21 C23 109.93(16) . . ?
C22 C21 P1 111.97(13) . . ?
C23 C21 P1 112.64(13) . . ?
C22 C21 H21 107.3 . . ?
C23 C21 H21 107.3 . . ?
P1 C21 H21 107.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C26 110.23(15) . . ?
C25 C24 P1 114.14(12) . . ?
C26 C24 P1 114.92(13) . . ?
C25 C24 H24 105.5 . . ?
C26 C24 H24 105.5 . . ?
P1 C24 H24 105.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
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 C1 2.2130(18) . ?
Ru1 C2 2.2291(18) . ?
Ru1 C5 2.2554(17) . ?
Ru1 P1 2.2574(9) . ?
Ru1 C3 2.2868(18) . ?
Ru1 C4 2.3133(17) . ?
Ru1 H1 1.51(2) . ?
Ru1 H2 1.51(2) . ?
Ru1 H3 1.54(2) . ?
P1 C11 1.8581(17) . ?
P1 C24 1.8592(18) . ?
P1 C21 1.8676(17) . ?
N1 C12 1.316(2) . ?
N1 C20 1.368(2) . ?
C1 C2 1.425(2) . ?
C1 C5 1.440(2) . ?
C1 C6 1.496(2) . ?
C2 C3 1.433(2) . ?
C2 C7 1.505(2) . ?
C3 C4 1.424(2) . ?
C3 C8 1.504(2) . ?
C4 C5 1.436(2) . ?
C4 C9 1.504(2) . ?
C5 C10 1.502(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.505(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.423(2) . ?
C13 C14 1.363(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.415(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.419(2) . ?
C15 C20 1.421(3) . ?
C16 C17 1.365(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.407(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.372(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.414(2) . ?
C19 H19 0.9500 . ?
C21 C22 1.526(3) . ?
C21 C23 1.529(2) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.529(2) . ?
C24 C26 1.535(2) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
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
C1 Ru1 P1 C11 128.09(12) . . . . ?
C2 Ru1 P1 C11 -120.65(15) . . . . ?
C5 Ru1 P1 C11 151.20(8) . . . . ?
C3 Ru1 P1 C11 -135.33(8) . . . . ?
C4 Ru1 P1 C11 -170.75(7) . . . . ?
C1 Ru1 P1 C24 -107.47(12) . . . . ?
C2 Ru1 P1 C24 3.79(15) . . . . ?
C5 Ru1 P1 C24 -84.36(8) . . . . ?
C3 Ru1 P1 C24 -10.89(8) . . . . ?
C4 Ru1 P1 C24 -46.31(8) . . . . ?
C1 Ru1 P1 C21 13.63(12) . . . . ?
C2 Ru1 P1 C21 124.89(15) . . . . ?
C5 Ru1 P1 C21 36.74(9) . . . . ?
C3 Ru1 P1 C21 110.21(9) . . . . ?
C4 Ru1 P1 C21 74.79(8) . . . . ?
C5 Ru1 C1 C2 116.20(14) . . . . ?
P1 Ru1 C1 C2 150.52(9) . . . . ?
C3 Ru1 C1 C2 37.69(10) . . . . ?
C4 Ru1 C1 C2 78.84(11) . . . . ?
C2 Ru1 C1 C5 -116.20(14) . . . . ?
P1 Ru1 C1 C5 34.32(16) . . . . ?
C3 Ru1 C1 C5 -78.51(11) . . . . ?
C4 Ru1 C1 C5 -37.36(10) . . . . ?
C2 Ru1 C1 C6 121.17(19) . . . . ?
C5 Ru1 C1 C6 -122.6(2) . . . . ?
P1 Ru1 C1 C6 -88.31(18) . . . . ?
C3 Ru1 C1 C6 158.86(17) . . . . ?
C4 Ru1 C1 C6 -159.99(17) . . . . ?
C5 C1 C2 C3 -0.41(18) . . . . ?
C6 C1 C2 C3 173.00(15) . . . . ?
Ru1 C1 C2 C3 -64.74(12) . . . . ?
C5 C1 C2 C7 -174.88(16) . . . . ?
C6 C1 C2 C7 -1.5(3) . . . . ?
Ru1 C1 C2 C7 120.80(17) . . . . ?
C5 C1 C2 Ru1 64.33(11) . . . . ?
C6 C1 C2 Ru1 -122.27(16) . . . . ?
C5 Ru1 C2 C1 -38.20(10) . . . . ?
P1 Ru1 C2 C1 -136.51(12) . . . . ?
C3 Ru1 C2 C1 -116.36(14) . . . . ?
C4 Ru1 C2 C1 -79.96(11) . . . . ?
C1 Ru1 C2 C3 116.36(14) . . . . ?
C5 Ru1 C2 C3 78.16(11) . . . . ?
P1 Ru1 C2 C3 -20.15(19) . . . . ?
C4 Ru1 C2 C3 36.40(10) . . . . ?
C1 Ru1 C2 C7 -120.4(2) . . . . ?
C5 Ru1 C2 C7 -158.64(17) . . . . ?
P1 Ru1 C2 C7 103.05(18) . . . . ?
C3 Ru1 C2 C7 123.20(19) . . . . ?
C4 Ru1 C2 C7 159.61(17) . . . . ?
C1 C2 C3 C4 -0.19(19) . . . . ?
C7 C2 C3 C4 174.23(16) . . . . ?
Ru1 C2 C3 C4 -62.96(12) . . . . ?
C1 C2 C3 C8 -174.18(15) . . . . ?
C7 C2 C3 C8 0.2(3) . . . . ?
Ru1 C2 C3 C8 123.06(16) . . . . ?
C1 C2 C3 Ru1 62.77(11) . . . . ?
C7 C2 C3 Ru1 -122.81(17) . . . . ?
C1 Ru1 C3 C4 79.71(11) . . . . ?
C2 Ru1 C3 C4 117.86(14) . . . . ?
C5 Ru1 C3 C4 36.72(10) . . . . ?
P1 Ru1 C3 C4 -69.91(11) . . . . ?
C1 Ru1 C3 C2 -38.14(10) . . . . ?
C5 Ru1 C3 C2 -81.14(11) . . . . ?
P1 Ru1 C3 C2 172.23(8) . . . . ?
C4 Ru1 C3 C2 -117.86(14) . . . . ?
C1 Ru1 C3 C8 -156.52(18) . . . . ?
C2 Ru1 C3 C8 -118.4(2) . . . . ?
C5 Ru1 C3 C8 160.49(18) . . . . ?
P1 Ru1 C3 C8 53.86(17) . . . . ?
C4 Ru1 C3 C8 123.8(2) . . . . ?
C2 C3 C4 C5 0.72(19) . . . . ?
C8 C3 C4 C5 174.54(16) . . . . ?
Ru1 C3 C4 C5 -59.91(12) . . . . ?
C2 C3 C4 C9 -173.93(16) . . . . ?
C8 C3 C4 C9 -0.1(3) . . . . ?
Ru1 C3 C4 C9 125.44(18) . . . . ?
C2 C3 C4 Ru1 60.63(12) . . . . ?
C8 C3 C4 Ru1 -125.55(18) . . . . ?
C1 Ru1 C4 C3 -80.13(11) . . . . ?
C2 Ru1 C4 C3 -37.32(10) . . . . ?
C5 Ru1 C4 C3 -118.50(15) . . . . ?
P1 Ru1 C4 C3 126.38(9) . . . . ?
C1 Ru1 C4 C5 38.37(10) . . . . ?
C2 Ru1 C4 C5 81.18(11) . . . . ?
P1 Ru1 C4 C5 -115.12(10) . . . . ?
C3 Ru1 C4 C5 118.50(15) . . . . ?
C1 Ru1 C4 C9 158.97(19) . . . . ?
C2 Ru1 C4 C9 -158.21(19) . . . . ?
C5 Ru1 C4 C9 120.6(2) . . . . ?
P1 Ru1 C4 C9 5.49(18) . . . . ?
C3 Ru1 C4 C9 -120.9(2) . . . . ?
C3 C4 C5 C1 -0.96(19) . . . . ?
C9 C4 C5 C1 173.64(16) . . . . ?
Ru1 C4 C5 C1 -61.80(11) . . . . ?
C3 C4 C5 C10 -172.22(16) . . . . ?
C9 C4 C5 C10 2.4(3) . . . . ?
Ru1 C4 C5 C10 126.95(18) . . . . ?
C3 C4 C5 Ru1 60.83(12) . . . . ?
C9 C4 C5 Ru1 -124.56(17) . . . . ?
C2 C1 C5 C4 0.85(18) . . . . ?
C6 C1 C5 C4 -172.50(16) . . . . ?
Ru1 C1 C5 C4 64.59(12) . . . . ?
C2 C1 C5 C10 172.34(16) . . . . ?
C6 C1 C5 C10 -1.0(3) . . . . ?
Ru1 C1 C5 C10 -123.92(17) . . . . ?
C2 C1 C5 Ru1 -63.74(11) . . . . ?
C6 C1 C5 Ru1 122.91(17) . . . . ?
C1 Ru1 C5 C4 -116.39(15) . . . . ?
C2 Ru1 C5 C4 -78.36(11) . . . . ?
P1 Ru1 C5 C4 80.39(11) . . . . ?
C3 Ru1 C5 C4 -36.17(10) . . . . ?
C2 Ru1 C5 C1 38.03(10) . . . . ?
P1 Ru1 C5 C1 -163.22(8) . . . . ?
C3 Ru1 C5 C1 80.21(11) . . . . ?
C4 Ru1 C5 C1 116.39(15) . . . . ?
C1 Ru1 C5 C10 118.8(2) . . . . ?
C2 Ru1 C5 C10 156.86(19) . . . . ?
P1 Ru1 C5 C10 -44.39(18) . . . . ?
C3 Ru1 C5 C10 -160.95(19) . . . . ?
C4 Ru1 C5 C10 -124.8(2) . . . . ?
C24 P1 C11 C12 -70.64(14) . . . . ?
C21 P1 C11 C12 -173.97(13) . . . . ?
Ru1 P1 C11 C12 59.02(14) . . . . ?
C20 N1 C12 C13 0.2(2) . . . . ?
C20 N1 C12 C11 177.02(14) . . . . ?
P1 C11 C12 N1 80.74(17) . . . . ?
P1 C11 C12 C13 -102.38(17) . . . . ?
N1 C12 C13 C14 1.5(3) . . . . ?
C11 C12 C13 C14 -175.16(15) . . . . ?
C12 C13 C14 C15 -1.4(2) . . . . ?
C13 C14 C15 C16 -179.02(16) . . . . ?
C13 C14 C15 C20 -0.3(2) . . . . ?
C14 C15 C16 C17 179.33(17) . . . . ?
C20 C15 C16 C17 0.6(3) . . . . ?
C15 C16 C17 C18 -0.9(3) . . . . ?
C16 C17 C18 C19 0.6(3) . . . . ?
C17 C18 C19 C20 0.1(3) . . . . ?
C12 N1 C20 C19 178.85(15) . . . . ?
C12 N1 C20 C15 -2.0(2) . . . . ?
C18 C19 C20 N1 178.84(16) . . . . ?
C18 C19 C20 C15 -0.3(3) . . . . ?
C14 C15 C20 N1 2.1(2) . . . . ?
C16 C15 C20 N1 -179.13(15) . . . . ?
C14 C15 C20 C19 -178.81(15) . . . . ?
C16 C15 C20 C19 0.0(2) . . . . ?
C11 P1 C21 C22 -71.62(15) . . . . ?
C24 P1 C21 C22 -179.65(14) . . . . ?
Ru1 P1 C21 C22 51.71(15) . . . . ?
C11 P1 C21 C23 163.87(14) . . . . ?
C24 P1 C21 C23 55.84(15) . . . . ?
Ru1 P1 C21 C23 -72.80(15) . . . . ?
C11 P1 C24 C25 85.40(14) . . . . ?
C21 P1 C24 C25 -173.82(13) . . . . ?
Ru1 P1 C24 C25 -43.14(14) . . . . ?
C11 P1 C24 C26 -43.35(15) . . . . ?
C21 P1 C24 C26 57.42(14) . . . . ?
Ru1 P1 C24 C26 -171.90(11) . . . . ?
