#------------------------------------------------------------------------------
#$Date: 2018-08-07 19:40:34 +0300 (Tue, 07 Aug 2018) $
#$Revision: 209451 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/21/17/2211720.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2211720
loop_
_publ_author_name
'Abdur-Rashid, Kamaluddin'
'Lough, Alan J.'
_publ_section_title
;[(R)-2,2'-Bis(diphenylphosphino)-1,1'-binaphthyl-κ²P,P']chlorohydrido{(S)-2-methyl-1-[(4R,5R)-4-methyl-5-phenyl-4,5-dihydrooxazol-2-yl]propan-1-amine-κ²N,N'}ruthenium(II)
 benzene solvate: an active ketone hydrogenation catalyst
;
_journal_coeditor_code           BH2065
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m246
_journal_page_last               m248
_journal_paper_doi               10.1107/S1600536806053815
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Ru Cl H (C14 H20 N2 O) (C44 H32 P2)], C6 H6'
_chemical_formula_moiety         'C58 H53 Cl N2 O P2 Ru, C6 H6'
_chemical_formula_sum            'C64 H59 Cl N2 O P2 Ru'
_chemical_formula_weight         1070.59
_chemical_name_systematic
;
[(R)-2,2'-Bis(diphenylphosphino)-1,1'-binaphthyl-κ²P,P']chlorohydrido{(S)-
2-methyl-1-[(4R,5R)-4-methyl-5-phenyl-4,5-dihydrooxazol-2-yl]propan-1-
amineκ²N,N'}ruthenium(II) benzene solvate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.9780(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.9500(6)
_cell_length_b                   10.7370(3)
_cell_length_c                   19.4560(4)
_cell_measurement_reflns_used    20470
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     5173.4(2)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXTL/PC (Sheldrick, 2001)'
_computing_structure_solution    'SIR92 (Altomare et al.,  1993)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offsets'
_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  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0928
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20470
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         2.83
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.480
_refine_diff_density_min         -1.119
_refine_ls_abs_structure_details 'Flack (1983), 4433 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.05(3)
_refine_ls_extinction_coef       0.0015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXTL/PC
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         10692
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0507
_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)+(0.0653P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1286
_reflns_number_gt                9051
_reflns_number_total             10692
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bh2065.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Removing duplicate rows from the ATOM_TYPE loop.

 Antanas Vaitkus,
 2018-08-07
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2211720
_cod_database_fobs_code          2211720
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Ru Ru1 0.805282(12) 0.06201(3) 0.320736(14) 0.02510(10) Uani d . 1
H H1RU 0.788(2) 0.202(6) 0.354(3) 0.043(14) Uiso d . 1
Cl Cl1 0.83495(5) -0.16363(11) 0.30382(6) 0.0369(3) Uani d . 1
P P1 0.80165(4) 0.13654(11) 0.21255(5) 0.0244(2) Uani d . 1
P P2 0.71500(4) 0.05063(13) 0.31219(5) 0.0254(2) Uani d . 1
O O1 0.94308(14) 0.1708(4) 0.45463(16) 0.0434(9) Uani d . 1
N N1 0.81623(15) 0.0052(4) 0.42941(18) 0.0305(8) Uani d . 1
H H1A 0.7834 0.0058 0.4465 0.037 Uiso calc R 1
H H1B 0.8296 -0.0747 0.4330 0.037 Uiso calc R 1
N N2 0.88996(14) 0.1032(4) 0.35988(19) 0.0325(9) Uani d . 1
C C1 0.75690(15) 0.0434(5) 0.15003(18) 0.0264(9) Uani d . 1
C C2 0.77870(18) -0.0514(5) 0.1096(2) 0.0321(10) Uani d . 1
H H2A 0.8166 -0.0545 0.1080 0.039 Uiso calc R 1
C C3 0.7462(2) -0.1379(5) 0.0731(2) 0.0338(10) Uani d . 1
H H3A 0.7619 -0.1994 0.0467 0.041 Uiso calc R 1
C C4 0.68940(19) -0.1370(4) 0.0740(2) 0.0303(9) Uani d . 1
C C5 0.6553(2) -0.2265(5) 0.0375(2) 0.0383(11) Uani d . 1
H H5A 0.6705 -0.2901 0.0119 0.046 Uiso calc R 1
C C6 0.6009(2) -0.2223(5) 0.0387(2) 0.0357(11) Uani d . 1
H H6A 0.5783 -0.2823 0.0137 0.043 Uiso calc R 1
C C7 0.57796(19) -0.1289(5) 0.0771(2) 0.0359(10) Uani d . 1
H H7A 0.5399 -0.1266 0.0776 0.043 Uiso calc R 1
C C8 0.60963(18) -0.0418(4) 0.1135(2) 0.0304(9) Uani d . 1
H H8A 0.5936 0.0195 0.1397 0.036 Uiso calc R 1
C C9 0.66697(17) -0.0424(4) 0.1123(2) 0.0268(9) Uani d . 1
C C10 0.70099(15) 0.0492(5) 0.14997(17) 0.0246(8) Uani d . 1
C C11 0.67647(16) 0.1656(4) 0.2553(2) 0.0280(9) Uani d . 1
C C12 0.64980(18) 0.2670(5) 0.2836(2) 0.0314(10) Uani d . 1
H H12A 0.6500 0.2736 0.3324 0.038 Uiso calc R 1
C C13 0.62380(19) 0.3552(5) 0.2409(2) 0.0352(10) Uani d . 1
H H13A 0.6068 0.4230 0.2610 0.042 Uiso calc R 1
C C14 0.62142(18) 0.3487(5) 0.1682(2) 0.0327(10) Uani d . 1
C C15 0.5956(2) 0.4401(5) 0.1235(3) 0.0422(12) Uani d . 1
H H15A 0.5793 0.5097 0.1428 0.051 Uiso calc R 1
C C16 0.5934(2) 0.4309(5) 0.0530(3) 0.0435(12) Uani d . 1
H H16A 0.5749 0.4921 0.0239 0.052 Uiso calc R 1
C C17 0.6188(2) 0.3305(5) 0.0241(3) 0.0356(11) Uani d . 1
H H17A 0.6180 0.3247 -0.0247 0.043 Uiso calc R 1
C C18 0.64479(18) 0.2404(5) 0.0656(2) 0.0309(9) Uani d . 1
H H18A 0.6614 0.1728 0.0449 0.037 Uiso calc R 1
C C19 0.64737(16) 0.2456(4) 0.1388(2) 0.0279(9) Uani d . 1
C C20 0.67461(16) 0.1551(4) 0.1839(2) 0.0249(8) Uani d . 1
C C21 0.86752(17) 0.1419(5) 0.1774(2) 0.0296(9) Uani d . 1
C C22 0.89119(18) 0.2543(5) 0.1616(2) 0.0330(10) Uani d . 1
H H22A 0.8720 0.3300 0.1648 0.040 Uiso calc R 1
C C23 0.9427(2) 0.2565(5) 0.1411(3) 0.0409(12) Uani d . 1
H H23A 0.9587 0.3341 0.1321 0.049 Uiso calc R 1
C C24 0.97054(19) 0.1483(6) 0.1336(3) 0.0417(12) Uani d . 1
H H24A 1.0051 0.1507 0.1178 0.050 Uiso calc R 1
C C25 0.94768(18) 0.0338(5) 0.1496(2) 0.0415(13) Uani d . 1
H H25A 0.9665 -0.0416 0.1440 0.050 Uiso calc R 1
C C26 0.89742(18) 0.0311(4) 0.1736(2) 0.0341(11) Uani d . 1
H H26A 0.8832 -0.0457 0.1875 0.041 Uiso calc R 1
C C31 0.77942(16) 0.2984(4) 0.1928(2) 0.0268(9) Uani d . 1
C C32 0.76670(18) 0.3364(5) 0.1232(2) 0.0321(9) Uani d . 1
H H32A 0.7674 0.2772 0.0870 0.039 Uiso calc R 1
C C33 0.75336(19) 0.4579(5) 0.1074(2) 0.0352(10) Uani d . 1
H H33A 0.7436 0.4818 0.0605 0.042 Uiso calc R 1
C C34 0.75409(18) 0.5462(5) 0.1597(2) 0.0376(11) Uani d . 1
H H34A 0.7453 0.6306 0.1487 0.045 Uiso calc R 1
C C35 0.7678(2) 0.5103(5) 0.2283(3) 0.0380(10) Uani d . 1
H H35A 0.7688 0.5704 0.2643 0.046 Uiso calc R 1
C C36 0.77998(18) 0.3863(5) 0.2443(2) 0.0313(9) Uani d . 1
H H36A 0.7888 0.3621 0.2913 0.038 Uiso calc R 1
C C37 0.66994(18) -0.0838(5) 0.2866(2) 0.0276(9) Uani d . 1
C C38 0.68999(19) -0.1972(5) 0.2689(2) 0.0338(10) Uani d . 1
H H38A 0.7278 -0.2081 0.2690 0.041 Uiso calc R 1
C C39 0.6549(2) -0.2956(5) 0.2508(2) 0.0384(11) Uani d . 1
H H39A 0.6686 -0.3736 0.2378 0.046 Uiso calc R 1
C C40 0.5999(2) -0.2790(5) 0.2519(2) 0.0383(11) Uani d . 1
H H40A 0.5760 -0.3467 0.2404 0.046 Uiso calc R 1
C C41 0.57950(19) -0.1657(5) 0.2695(2) 0.0353(10) Uani d . 1
H H41A 0.5417 -0.1550 0.2699 0.042 Uiso calc R 1
C C42 0.61433(19) -0.0683(5) 0.2864(2) 0.0359(10) Uani d . 1
H H42A 0.6005 0.0103 0.2981 0.043 Uiso calc R 1
C C51 0.69615(16) 0.0789(5) 0.40100(19) 0.0325(10) Uani d . 1
C C52 0.7156(2) 0.1852(5) 0.4373(2) 0.0392(11) Uani d . 1
H H52A 0.7331 0.2480 0.4138 0.047 Uiso calc R 1
C C53 0.7098(2) 0.2013(6) 0.5071(2) 0.0479(13) Uani d . 1
H H53A 0.7235 0.2743 0.5306 0.058 Uiso calc R 1
C C54 0.6842(3) 0.1113(7) 0.5420(3) 0.0581(17) Uani d . 1
H H54A 0.6805 0.1223 0.5897 0.070 Uiso calc R 1
C C55 0.6643(3) 0.0062(7) 0.5080(3) 0.0554(16) Uani d . 1
H H55A 0.6463 -0.0553 0.5319 0.067 Uiso calc R 1
C C56 0.6706(2) -0.0105(6) 0.4368(2) 0.0435(12) Uani d . 1
H H56A 0.6570 -0.0839 0.4135 0.052 Uiso calc R 1
C C57 0.89650(18) 0.1214(5) 0.4257(2) 0.0334(10) Uani d . 1
C C58 0.85417(19) 0.0911(5) 0.4710(2) 0.0373(12) Uani d . 1
H H58A 0.8339 0.1698 0.4771 0.045 Uiso calc R 1
C C59 0.8767(2) 0.0451(7) 0.5443(2) 0.0488(14) Uani d . 1
H H59A 0.9021 0.1098 0.5660 0.059 Uiso calc R 1
C C60 0.9080(2) -0.0763(7) 0.5411(3) 0.0589(17) Uani d . 1
H H60A 0.9372 -0.0646 0.5123 0.088 Uiso calc R 1
H H60B 0.8836 -0.1419 0.5210 0.088 Uiso calc R 1
H H60C 0.9233 -0.1006 0.5880 0.088 Uiso calc R 1
C C61 0.8311(2) 0.0305(6) 0.5892(2) 0.0519(16) Uani d . 1
H H61A 0.8459 0.0010 0.6353 0.078 Uiso calc R 1
H H61B 0.8047 -0.0299 0.5678 0.078 Uiso calc R 1
H H61C 0.8133 0.1111 0.5934 0.078 Uiso calc R 1
C C62 0.94339(19) 0.1278(5) 0.3360(3) 0.0371(11) Uani d . 1
H H62A 0.9392 0.1741 0.2911 0.045 Uiso calc R 1
C C63 0.97183(18) 0.2096(5) 0.3954(2) 0.0362(11) Uani d . 1
H H63A 1.0107 0.1850 0.4048 0.043 Uiso calc R 1
C C64 0.9718(2) 0.0052(6) 0.3291(3) 0.0467(13) Uani d . 1
H H64A 0.9524 -0.0429 0.2911 0.070 Uiso calc R 1
H H64B 0.9725 -0.0418 0.3724 0.070 Uiso calc R 1
H H64C 1.0088 0.0206 0.3195 0.070 Uiso calc R 1
C C65 0.9680(2) 0.3471(5) 0.3858(2) 0.0386(11) Uani d . 1
C C66 0.9216(2) 0.4037(6) 0.3507(3) 0.0476(13) Uani d . 1
H H66A 0.8925 0.3535 0.3307 0.057 Uiso calc R 1
C C67 0.9182(3) 0.5313(6) 0.3453(3) 0.0563(16) Uani d . 1
H H67A 0.8868 0.5695 0.3219 0.068 Uiso calc R 1
C C68 0.9611(3) 0.6032(6) 0.3742(3) 0.0651(19) Uani d . 1
H H68A 0.9589 0.6913 0.3700 0.078 Uiso calc R 1
C C69 1.0070(3) 0.5504(8) 0.4091(3) 0.0665(17) Uani d . 1
H H69A 1.0360 0.6013 0.4288 0.080 Uiso calc R 1
C C70 1.0100(2) 0.4222(6) 0.4149(3) 0.0484(13) Uani d . 1
H H70A 1.0413 0.3849 0.4391 0.058 Uiso calc R 1
C C1S 0.5159(3) 0.2065(7) -0.1674(3) 0.0572(15) Uani d . 1
H H1SA 0.4868 0.2497 -0.1930 0.069 Uiso calc R 1
C C2S 0.5086(2) 0.1539(6) -0.1043(3) 0.0515(14) Uani d . 1
H H2SA 0.4754 0.1632 -0.0855 0.062 Uiso calc R 1
C C3S 0.5498(3) 0.0891(6) -0.0701(3) 0.0574(17) Uani d . 1
H H3SA 0.5450 0.0498 -0.0275 0.069 Uiso calc R 1
C C4S 0.5986(3) 0.0786(7) -0.0955(3) 0.0646(19) Uani d . 1
H H4SA 0.6272 0.0328 -0.0706 0.077 Uiso calc R 1
C C5S 0.6058(3) 0.1356(7) -0.1581(4) 0.0644(18) Uani d . 1
H H5SA 0.6396 0.1311 -0.1758 0.077 Uiso calc R 1
C C6S 0.5637(3) 0.1978(7) -0.1934(3) 0.0616(17) Uani d . 1
H H6SA 0.5679 0.2354 -0.2366 0.074 Uiso calc R 1
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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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_publ_flag
H1RU Ru1 N1 83.6(17) y
H1RU Ru1 N2 88.3(18) y
N1 Ru1 N2 73.71(13) y
H1RU Ru1 P2 77.1(18) y
N1 Ru1 P2 93.60(10) y
N2 Ru1 P2 161.78(10) y
H1RU Ru1 P1 93.3(17) y
N1 Ru1 P1 173.36(11) y
N2 Ru1 P1 100.40(10) y
P2 Ru1 P1 91.39(4) y
H1RU Ru1 Cl1 165.3(17) y
N1 Ru1 Cl1 81.75(11) y
N2 Ru1 Cl1 87.38(11) y
P2 Ru1 Cl1 104.00(5) y
P1 Ru1 Cl1 101.29(4) y
C1 P1 C31 103.3(2) ?
C1 P1 C21 105.44(18) ?
C31 P1 C21 98.7(2) ?
C1 P1 Ru1 112.21(14) ?
C31 P1 Ru1 120.46(14) ?
C21 P1 Ru1 114.83(14) ?
C11 P2 C37 96.0(2) ?
C11 P2 C51 105.9(2) ?
C37 P2 C51 99.3(2) ?
C11 P2 Ru1 116.93(15) ?
C37 P2 Ru1 129.15(15) ?
C51 P2 Ru1 106.61(13) ?
C57 O1 C63 105.1(3) ?
C58 N1 Ru1 110.4(3) ?
C58 N1 H1A 109.6 ?
Ru1 N1 H1A 109.6 ?
C58 N1 H1B 109.6 ?
Ru1 N1 H1B 109.6 ?
H1A N1 H1B 108.1 ?
C57 N2 C62 105.9(4) ?
C57 N2 Ru1 112.1(3) ?
C62 N2 Ru1 141.8(3) ?
C10 C1 C2 118.5(4) ?
C10 C1 P1 120.1(3) ?
C2 C1 P1 120.5(3) ?
C3 C2 C1 121.6(4) ?
C3 C2 H2A 119.2 ?
C1 C2 H2A 119.2 ?
C2 C3 C4 121.1(4) ?
C2 C3 H3A 119.4 ?
C4 C3 H3A 119.4 ?
C9 C4 C5 119.9(4) ?
C9 C4 C3 118.1(4) ?
C5 C4 C3 122.0(4) ?
C6 C5 C4 120.6(5) ?
C6 C5 H5A 119.7 ?
C4 C5 H5A 119.7 ?
C5 C6 C7 120.1(4) ?
C5 C6 H6A 119.9 ?
C7 C6 H6A 119.9 ?
C8 C7 C6 121.0(5) ?
C8 C7 H7A 119.5 ?
C6 C7 H7A 119.5 ?
C7 C8 C9 120.3(4) ?
C7 C8 H8A 119.9 ?
C9 C8 H8A 119.9 ?
C4 C9 C8 118.1(4) ?
C4 C9 C10 120.8(4) ?
C8 C9 C10 121.1(4) ?
C1 C10 C9 119.8(4) ?
C1 C10 C20 121.5(4) ?
C9 C10 C20 118.5(3) ?
C20 C11 C12 119.3(4) ?
C20 C11 P2 119.8(3) ?
C12 C11 P2 120.9(3) ?
C13 C12 C11 120.2(4) ?
C13 C12 H12A 119.9 ?
C11 C12 H12A 119.9 ?
C12 C13 C14 122.2(5) ?
C12 C13 H13A 118.9 ?
C14 C13 H13A 118.9 ?
C13 C14 C15 122.9(5) ?
C13 C14 C19 118.2(4) ?
C15 C14 C19 118.9(4) ?
C16 C15 C14 121.7(5) ?
C16 C15 H15A 119.1 ?
C14 C15 H15A 119.1 ?
C15 C16 C17 119.5(5) ?
C15 C16 H16A 120.3 ?
C17 C16 H16A 120.3 ?
C18 C17 C16 120.7(4) ?
C18 C17 H17A 119.7 ?
C16 C17 H17A 119.7 ?
C17 C18 C19 121.6(5) ?
C17 C18 H18A 119.2 ?
C19 C18 H18A 119.2 ?
C18 C19 C20 123.4(4) ?
C18 C19 C14 117.6(4) ?
C20 C19 C14 119.0(4) ?
C11 C20 C19 121.0(4) ?
C11 C20 C10 122.5(4) ?
C19 C20 C10 116.5(3) ?
C22 C21 C26 118.5(4) ?
C22 C21 P1 121.7(3) ?
C26 C21 P1 119.4(4) ?
C23 C22 C21 120.6(4) ?
C23 C22 H22A 119.7 ?
C21 C22 H22A 119.7 ?
C24 C23 C22 121.0(5) ?
C24 C23 H23A 119.5 ?
C22 C23 H23A 119.5 ?
C23 C24 C25 119.5(4) ?
C23 C24 H24A 120.2 ?
C25 C24 H24A 120.2 ?
C26 C25 C24 119.9(5) ?
C26 C25 H25A 120.0 ?
C24 C25 H25A 120.0 ?
C25 C26 C21 120.3(4) ?
C25 C26 H26A 119.9 ?
C21 C26 H26A 119.9 ?
C36 C31 C32 118.7(4) ?
C36 C31 P1 121.1(3) ?
C32 C31 P1 119.8(3) ?
C33 C32 C31 120.7(4) ?
C33 C32 H32A 119.7 ?
C31 C32 H32A 119.7 ?
C32 C33 C34 120.2(4) ?
C32 C33 H33A 119.9 ?
C34 C33 H33A 119.9 ?
C33 C34 C35 119.6(5) ?
C33 C34 H34A 120.2 ?
C35 C34 H34A 120.2 ?
C34 C35 C36 120.1(5) ?
C34 C35 H35A 120.0 ?
C36 C35 H35A 120.0 ?
C31 C36 C35 120.7(4) ?
C31 C36 H36A 119.6 ?
C35 C36 H36A 119.6 ?
C38 C37 C42 119.8(4) ?
C38 C37 P2 121.8(3) ?
C42 C37 P2 118.4(4) ?
C37 C38 C39 120.0(4) ?
C37 C38 H38A 120.0 ?
C39 C38 H38A 120.0 ?
C40 C39 C38 119.5(5) ?
C40 C39 H39A 120.3 ?
C38 C39 H39A 120.3 ?
C41 C40 C39 120.9(5) ?
C41 C40 H40A 119.5 ?
C39 C40 H40A 119.5 ?
C42 C41 C40 119.3(5) ?
C42 C41 H41A 120.3 ?
C40 C41 H41A 120.3 ?
C41 C42 C37 120.6(5) ?
C41 C42 H42A 119.7 ?
C37 C42 H42A 119.7 ?
C56 C51 C52 117.6(4) ?
C56 C51 P2 122.3(4) ?
C52 C51 P2 119.3(4) ?
C53 C52 C51 121.5(5) ?
C53 C52 H52A 119.2 ?
C51 C52 H52A 119.2 ?
C54 C53 C52 120.1(6) ?
C54 C53 H53A 119.9 ?
C52 C53 H53A 119.9 ?
C55 C54 C53 120.0(5) ?
C55 C54 H54A 120.0 ?
C53 C54 H54A 120.0 ?
C54 C55 C56 119.8(6) ?
C54 C55 H55A 120.1 ?
C56 C55 H55A 120.1 ?
C51 C56 C55 120.9(5) ?
C51 C56 H56A 119.6 ?
C55 C56 H56A 119.6 ?
N2 C57 O1 118.6(4) ?
N2 C57 C58 122.8(4) ?
O1 C57 C58 118.6(4) ?
N1 C58 C57 105.3(3) ?
N1 C58 C59 116.0(4) ?
C57 C58 C59 114.2(4) ?
N1 C58 H58A 106.9 ?
C57 C58 H58A 106.9 ?
C59 C58 H58A 106.9 ?
C60 C59 C61 110.9(5) ?
C60 C59 C58 111.5(5) ?
C61 C59 C58 110.4(4) ?
C60 C59 H59A 108.0 ?
C61 C59 H59A 108.0 ?
C58 C59 H59A 108.0 ?
C59 C60 H60A 109.5 ?
C59 C60 H60B 109.5 ?
H60A C60 H60B 109.5 ?
C59 C60 H60C 109.5 ?
H60A C60 H60C 109.5 ?
H60B C60 H60C 109.5 ?
C59 C61 H61A 109.5 ?
C59 C61 H61B 109.5 ?
H61A C61 H61B 109.5 ?
C59 C61 H61C 109.5 ?
H61A C61 H61C 109.5 ?
H61B C61 H61C 109.5 ?
N2 C62 C64 108.7(4) ?
N2 C62 C63 102.3(4) ?
C64 C62 C63 112.5(4) ?
N2 C62 H62A 111.0 ?
C64 C62 H62A 111.0 ?
C63 C62 H62A 111.0 ?
O1 C63 C65 110.2(4) ?
O1 C63 C62 101.4(4) ?
C65 C63 C62 116.8(4) ?
O1 C63 H63A 109.4 ?
C65 C63 H63A 109.4 ?
C62 C63 H63A 109.4 ?
C62 C64 H64A 109.5 ?
C62 C64 H64B 109.5 ?
H64A C64 H64B 109.5 ?
C62 C64 H64C 109.5 ?
H64A C64 H64C 109.5 ?
H64B C64 H64C 109.5 ?
C70 C65 C66 118.9(6) ?
C70 C65 C63 119.4(5) ?
C66 C65 C63 121.7(5) ?
C67 C66 C65 120.4(6) ?
C67 C66 H66A 119.8 ?
C65 C66 H66A 119.8 ?
C66 C67 C68 119.2(6) ?
C66 C67 H67A 120.4 ?
C68 C67 H67A 120.4 ?
C69 C68 C67 121.7(7) ?
C69 C68 H68A 119.1 ?
C67 C68 H68A 119.1 ?
C68 C69 C70 118.9(6) ?
C68 C69 H69A 120.6 ?
C70 C69 H69A 120.6 ?
C69 C70 C65 120.9(6) ?
C69 C70 H70A 119.5 ?
C65 C70 H70A 119.5 ?
C6S C1S C2S 121.3(6) ?
C6S C1S H1SA 119.3 ?
C2S C1S H1SA 119.3 ?
C3S C2S C1S 118.3(6) ?
C3S C2S H2SA 120.9 ?
C1S C2S H2SA 120.9 ?
C2S C3S C4S 121.4(6) ?
C2S C3S H3SA 119.3 ?
C4S C3S H3SA 119.3 ?
C3S C4S C5S 119.6(6) ?
C3S C4S H4SA 120.2 ?
C5S C4S H4SA 120.2 ?
C6S C5S C4S 118.9(6) ?
C6S C5S H5SA 120.6 ?
C4S C5S H5SA 120.6 ?
C1S C6S C5S 120.5(6) ?
C1S C6S H6SA 119.7 ?
C5S C6S H6SA 119.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 H1RU 1.71(6) y
Ru1 N1 2.186(3) y
Ru1 N2 2.202(4) y
Ru1 P2 2.2418(10) y
Ru1 P1 2.2434(10) y
Ru1 Cl1 2.5661(12) y
P1 C1 1.843(4) ?
P1 C31 1.850(5) ?
P1 C21 1.856(4) ?
P2 C11 1.848(5) ?
P2 C37 1.860(5) ?
P2 C51 1.870(4) ?
O1 C57 1.338(5) y
O1 C63 1.489(6) y
N1 C58 1.488(6) ?
N1 H1A 0.9200 ?
N1 H1B 0.9200 ?
N2 C57 1.286(6) y
N2 C62 1.488(6) y
C1 C10 1.396(5) ?
C1 C2 1.434(6) ?
C2 C3 1.374(7) ?
C2 H2A 0.9500 ?
C3 C4 1.418(7) ?
C3 H3A 0.9500 ?
C4 C9 1.415(6) ?
C4 C5 1.417(7) ?
C5 C6 1.361(7) ?
C5 H5A 0.9500 ?
C6 C7 1.412(7) ?
C6 H6A 0.9500 ?
C7 C8 1.365(6) ?
C7 H7A 0.9500 ?
C8 C9 1.434(6) ?
C8 H8A 0.9500 ?
C9 C10 1.440(6) ?
C10 C20 1.506(6) ?
C11 C20 1.389(6) ?
C11 C12 1.421(6) ?
C12 C13 1.371(7) ?
C12 H12A 0.9500 ?
C13 C14 1.410(7) ?
C13 H13A 0.9500 ?
C14 C15 1.415(7) ?
C14 C19 1.436(6) ?
C15 C16 1.370(7) ?
C15 H15A 0.9500 ?
C16 C17 1.403(7) ?
C16 H16A 0.9500 ?
C17 C18 1.371(7) ?
C17 H17A 0.9500 ?
C18 C19 1.419(6) ?
C18 H18A 0.9500 ?
C19 C20 1.426(6) ?
C21 C22 1.395(7) ?
C21 C26 1.410(6) ?
C22 C23 1.390(6) ?
C22 H22A 0.9500 ?
C23 C24 1.370(8) ?
C23 H23A 0.9500 ?
C24 C25 1.406(8) ?
C24 H24A 0.9500 ?
C25 C26 1.391(6) ?
C25 H25A 0.9500 ?
C26 H26A 0.9500 ?
C31 C36 1.375(6) ?
C31 C32 1.413(6) ?
C32 C33 1.373(7) ?
C32 H32A 0.9500 ?
C33 C34 1.390(7) ?
C33 H33A 0.9500 ?
C34 C35 1.391(7) ?
C34 H34A 0.9500 ?
C35 C36 1.393(7) ?
C35 H35A 0.9500 ?
C36 H36A 0.9500 ?
C37 C38 1.375(7) ?
C37 C42 1.397(6) ?
C38 C39 1.389(7) ?
C38 H38A 0.9500 ?
C39 C40 1.387(7) ?
C39 H39A 0.9500 ?
C40 C41 1.378(7) ?
C40 H40A 0.9500 ?
C41 C42 1.374(7) ?
C41 H41A 0.9500 ?
C42 H42A 0.9500 ?
C51 C56 1.386(7) ?
C51 C52 1.398(7) ?
C52 C53 1.393(7) ?
C52 H52A 0.9500 ?
C53 C54 1.381(9) ?
C53 H53A 0.9500 ?
C54 C55 1.371(9) ?
C54 H54A 0.9500 ?
C55 C56 1.425(7) ?
C55 H55A 0.9500 ?
C56 H56A 0.9500 ?
C57 C58 1.491(7) ?
C58 C59 1.549(6) ?
C58 H58A 1.0000 ?
C59 C60 1.525(11) ?
C59 C61 1.525(7) ?
C59 H59A 1.0000 ?
C60 H60A 0.9800 ?
C60 H60B 0.9800 ?
C60 H60C 0.9800 ?
C61 H61A 0.9800 ?
C61 H61B 0.9800 ?
C61 H61C 0.9800 ?
C62 C64 1.508(7) ?
C62 C63 1.554(7) y
C62 H62A 1.0000 ?
C63 C65 1.490(8) ?
C63 H63A 1.0000 ?
C64 H64A 0.9800 ?
C64 H64B 0.9800 ?
C64 H64C 0.9800 ?
C65 C70 1.387(8) ?
C65 C66 1.408(8) ?
C66 C67 1.375(9) ?
C66 H66A 0.9500 ?
C67 C68 1.383(10) ?
C67 H67A 0.9500 ?
C68 C69 1.380(11) ?
C68 H68A 0.9500 ?
C69 C70 1.383(11) ?
C69 H69A 0.9500 ?
C70 H70A 0.9500 ?
C1S C6S 1.354(9) ?
C1S C2S 1.385(9) ?
C1S H1SA 0.9500 ?
C2S C3S 1.348(9) ?
C2S H2SA 0.9500 ?
C3S C4S 1.373(9) ?
C3S H3SA 0.9500 ?
C4S C5S 1.395(10) ?
C4S H4SA 0.9500 ?
C5S C6S 1.358(10) ?
C5S H5SA 0.9500 ?
C6S H6SA 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1B Cl1 0.92 2.71 3.123(4) 108.5
N1 H1A Cg1 0.92 2.62 3.487(5) 157.0
C62 H62A Cg2 1.00 2.63 2.482(6) 143.0
