#------------------------------------------------------------------------------
#$Date: 2019-11-03 15:38:31 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221775 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/86/4128697.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_4128697
loop_
_publ_author_name
'Tang, Shan'
'von Wolff, Niklas'
'Diskin-Posner, Yael'
'Leitus, Gregory'
'Ben-David, Yehoshoa'
'Milstein, David'
_publ_section_title
;
 Pyridine-Based PCP-Ruthenium Complexes: Unusual Structures and
 Metal-Ligand Cooperation.
;
_journal_issue                   18
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7554
_journal_page_last               7561
_journal_paper_doi               10.1021/jacs.9b02669
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C22 H36 Cl N O2 P2 Ru, 0.5(C4 H8 O2)'
_chemical_formula_sum            'C24 H40 Cl N O3 P2 Ru'
_chemical_formula_weight         589.03
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                102.467(2)
_cell_angle_beta                 96.796(2)
_cell_angle_gamma                108.340(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2741(2)
_cell_length_b                   10.9141(2)
_cell_length_c                   16.1941(5)
_cell_measurement_reflns_used    18519
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.7570
_cell_measurement_theta_min      3.7270
_cell_volume                     1327.73(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35734
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.509
_diffrn_reflns_theta_min         3.724
_exptl_absorpt_coefficient_mu    0.837
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_description       plate
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.094
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.047
_refine_diff_density_max         1.596
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         9161
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0463P)²+0.8880P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0969
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7744
_reflns_number_total             9161
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b02669_si_002.cif
_cod_data_source_block           4a
_cod_database_code               4128697
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.925
_shelx_estimated_absorpt_t_max   0.962
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.56318(3) 0.23311(2) 0.20547(3) 0.01608(11) Uani 0.976(4) 1 d . . P A 3
Ru1A Ru 0.576(3) 0.221(2) 0.184(3) 0.059(8) Uiso 0.024(4) 1 d . . P A 4
Cl1 Cl 0.76772(6) 0.22713(5) 0.32783(3) 0.02232(11) Uani 1 1 d . . . . .
P1 P 0.31872(7) 0.07911(5) 0.23825(3) 0.01892(11) Uani 1 1 d . . . . .
P2 P 0.78802(7) 0.43519(5) 0.20984(3) 0.01941(11) Uani 1 1 d . . . . .
O1 O 0.6540(2) 0.01894(17) 0.08079(11) 0.0334(4) Uani 1 1 d . . . . .
O2 O 0.3266(2) 0.24259(17) 0.05497(11) 0.0290(3) Uani 1 1 d . . . . .
N1 N 0.4127(3) 0.54711(19) 0.42017(12) 0.0257(4) Uani 1 1 d . . . . .
C1 C 0.5005(3) 0.36948(19) 0.29799(13) 0.0191(3) Uani 1 1 d . . . . .
C2 C 0.2467(3) 0.1856(2) 0.31050(15) 0.0255(4) Uani 1 1 d . . . . .
H2 H 0.1448 0.1527 0.3325 0.031 Uiso 1 1 calc R U . . .
C3 C 0.3487(3) 0.3218(2) 0.33367(13) 0.0209(4) Uani 1 1 d . . . . .
C4 C 0.3073(3) 0.4182(2) 0.39311(14) 0.0256(4) Uani 1 1 d . . . . .
H4 H 0.2029 0.3909 0.4141 0.031 Uiso 1 1 calc R U . . .
C5 C 0.5627(3) 0.5926(2) 0.39345(14) 0.0264(4) Uani 1 1 d . . . . .
H5 H 0.6364 0.6837 0.4154 0.032 Uiso 1 1 calc R U . . .
C6 C 0.6090(3) 0.5034(2) 0.33254(14) 0.0226(4) Uani 1 1 d . . . . .
C7 C 0.7853(3) 0.5505(2) 0.30993(16) 0.0285(4) Uani 1 1 d . . . . .
H7A H 0.8753 0.5538 0.3573 0.034 Uiso 1 1 calc R U . . .
H7B H 0.8115 0.6419 0.3023 0.034 Uiso 1 1 calc R U . . .
C8 C 0.3582(4) 0.6423(3) 0.47998(16) 0.0338(5) Uani 1 1 d . . . . .
H8A H 0.4608 0.7194 0.5126 0.051 Uiso 1 1 calc R U . . .
H8B H 0.2989 0.5977 0.5201 0.051 Uiso 1 1 calc R U . . .
H8C H 0.2788 0.6728 0.4469 0.051 Uiso 1 1 calc R U . . .
C9 C 0.1280(3) -0.0166(2) 0.14843(15) 0.0254(4) Uani 1 1 d . . . . .
H9 H 0.1106 0.0487 0.1166 0.031 Uiso 1 1 calc R U . . .
C10 C -0.0396(3) -0.0713(3) 0.18051(17) 0.0325(5) Uani 1 1 d . . . . .
H10A H -0.0272 -0.1335 0.2142 0.049 Uiso 1 1 calc R U . . .
H10B H -0.1365 -0.1184 0.1310 0.049 Uiso 1 1 calc R U . . .
H10C H -0.0627 0.0031 0.2170 0.049 Uiso 1 1 calc R U . . .
C11 C 0.1545(3) -0.1285(2) 0.08254(16) 0.0330(5) Uani 1 1 d . . . . .
H11A H 0.2643 -0.0928 0.0639 0.049 Uiso 1 1 calc R U . . .
H11B H 0.0581 -0.1639 0.0325 0.049 Uiso 1 1 calc R U . . .
H11C H 0.1582 -0.2005 0.1090 0.049 Uiso 1 1 calc R U . . .
C12 C 0.3506(3) -0.05529(19) 0.28576(14) 0.0226(4) Uani 1 1 d . . . . .
H12 H 0.2350 -0.1289 0.2729 0.027 Uiso 1 1 calc R U . . .
C13 C 0.4094(3) -0.0066(2) 0.38384(15) 0.0300(5) Uani 1 1 d . . . . .
H13A H 0.5245 0.0638 0.3989 0.045 Uiso 1 1 calc R U . . .
H13B H 0.4153 -0.0816 0.4066 0.045 Uiso 1 1 calc R U . . .
H13C H 0.3262 0.0294 0.4089 0.045 Uiso 1 1 calc R U . . .
C14 C 0.4760(3) -0.1160(2) 0.24554(16) 0.0270(4) Uani 1 1 d . . . . .
H14A H 0.4337 -0.1510 0.1830 0.040 Uiso 1 1 calc R U . . .
H14B H 0.4830 -0.1891 0.2703 0.040 Uiso 1 1 calc R U . . .
H14C H 0.5916 -0.0468 0.2577 0.040 Uiso 1 1 calc R U . . .
C15 C 0.7693(3) 0.5262(2) 0.12756(16) 0.0282(5) Uani 1 1 d . . . . .
H15 H 0.8775 0.6072 0.1422 0.034 Uiso 1 1 calc R U . . .
C16 C 0.6168(3) 0.5766(2) 0.13076(19) 0.0360(6) Uani 1 1 d . . . . .
H16A H 0.5076 0.4999 0.1162 0.054 Uiso 1 1 calc R U . . .
H16B H 0.6158 0.6297 0.0891 0.054 Uiso 1 1 calc R U . . .
H16C H 0.6293 0.6325 0.1890 0.054 Uiso 1 1 calc R U . . .
C17 C 0.7604(4) 0.4454(3) 0.03706(18) 0.0409(6) Uani 1 1 d . . . . .
H17A H 0.8687 0.4273 0.0346 0.061 Uiso 1 1 calc R U . . .
H17B H 0.7444 0.4964 -0.0043 0.061 Uiso 1 1 calc R U . . .
H17C H 0.6623 0.3605 0.0224 0.061 Uiso 1 1 calc R U . . .
C18 C 1.0142(3) 0.4388(2) 0.22699(15) 0.0238(4) Uani 1 1 d . . . . .
H18 H 1.0330 0.4130 0.2820 0.029 Uiso 1 1 calc R U . . .
C19 C 1.1507(3) 0.5778(2) 0.24177(18) 0.0336(5) Uani 1 1 d . . . . .
H19A H 1.1481 0.6041 0.1876 0.050 Uiso 1 1 calc R U . . .
H19B H 1.2662 0.5757 0.2616 0.050 Uiso 1 1 calc R U . . .
H19C H 1.1255 0.6427 0.2856 0.050 Uiso 1 1 calc R U . . .
C20 C 1.0501(3) 0.3365(3) 0.15860(17) 0.0331(5) Uani 1 1 d . . . . .
H20A H 0.9591 0.2486 0.1481 0.050 Uiso 1 1 calc R U . . .
H20B H 1.1633 0.3309 0.1787 0.050 Uiso 1 1 calc R U . . .
H20C H 1.0510 0.3642 0.1049 0.050 Uiso 1 1 calc R U . . .
C21 C 0.6246(3) 0.0995(2) 0.12759(14) 0.0224(4) Uani 1 1 d . . . . .
C22 C 0.4146(3) 0.24164(19) 0.11306(14) 0.0229(4) Uani 1 1 d . . . . .
O3 O 0.9782(4) 0.9024(3) 0.4217(2) 0.0330(9) Uani 0.550(5) 1 d . . P B 1
C23 C 1.0222(19) 0.8851(12) 0.5034(9) 0.049(4) Uani 0.550(5) 1 d . . P B 1
H23A H 1.0953 0.8284 0.4994 0.059 Uiso 0.550(5) 1 calc R U P B 1
H23B H 0.9144 0.8361 0.5205 0.059 Uiso 0.550(5) 1 calc R U P B 1
C24 C 0.8805(14) 0.9848(11) 0.4256(7) 0.026(2) Uani 0.550(5) 1 d . . P B 1
H24A H 0.7661 0.9392 0.4382 0.032 Uiso 0.550(5) 1 calc R U P B 1
H24B H 0.8607 1.0051 0.3693 0.032 Uiso 0.550(5) 1 calc R U P B 1
O3A O 0.8565(5) 0.8810(4) 0.4645(3) 0.0353(11) Uiso 0.450(5) 1 d . . P B 2
C23A C 1.0204(13) 0.8755(12) 0.5050(6) 0.018(2) Uiso 0.450(5) 1 d . . P B 2
H23C H 0.9976 0.8037 0.5350 0.022 Uiso 0.450(5) 1 calc R U P B 2
H23D H 1.0879 0.8559 0.4605 0.022 Uiso 0.450(5) 1 calc R U P B 2
C24A C 0.884(3) 0.9981(18) 0.4348(11) 0.044(5) Uiso 0.450(5) 1 d . . P B 2
H24C H 0.9448 0.9890 0.3860 0.053 Uiso 0.450(5) 1 calc R U P B 2
H24D H 0.7688 0.9999 0.4117 0.053 Uiso 0.450(5) 1 calc R U P B 2
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'
Cl Cl 0.1484 0.1585 '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
C22 Ru1 C21 89.86(9) . .
C22 Ru1 C1 94.37(8) . .
C21 Ru1 C1 175.08(8) . .
C22 Ru1 P2 94.39(6) . .
C21 Ru1 P2 102.01(6) . .
C1 Ru1 P2 80.22(6) . .
C22 Ru1 P1 88.58(6) . .
C21 Ru1 P1 96.53(6) . .
C1 Ru1 P1 81.08(6) . .
P2 Ru1 P1 161.23(3) . .
C22 Ru1 Cl1 178.36(6) . .
C21 Ru1 Cl1 90.21(6) . .
C1 Ru1 Cl1 85.64(6) . .
P2 Ru1 Cl1 83.994(18) . .
P1 Ru1 Cl1 93.04(2) . .
C21 Ru1A C22 105(2) . .
C21 Ru1A P2 114.3(17) . .
C22 Ru1A P2 98.0(9) . .
C21 Ru1A C1 164.6(17) . .
C22 Ru1A C1 85.9(13) . .
P2 Ru1A C1 74.1(9) . .
C21 Ru1A P1 98.5(9) . .
C22 Ru1A P1 84.9(10) . .
P2 Ru1A P1 145(2) . .
C1 Ru1A P1 71.2(11) . .
C21 Ru1A Cl1 92.4(9) . .
C22 Ru1A Cl1 161(2) . .
P2 Ru1A Cl1 81.1(8) . .
C1 Ru1A Cl1 75.8(11) . .
P1 Ru1A Cl1 85.3(10) . .
C2 P1 C9 105.06(11) . .
C2 P1 C12 110.27(10) . .
C9 P1 C12 102.34(10) . .
C2 P1 Ru1 102.47(7) . .
C9 P1 Ru1 117.04(7) . .
C12 P1 Ru1 118.96(7) . .
C2 P1 Ru1A 109.4(8) . .
C9 P1 Ru1A 111.3(7) . .
C12 P1 Ru1A 117.6(5) . .
C7 P2 C15 103.61(11) . .
C7 P2 C18 102.48(11) . .
C15 P2 C18 106.25(10) . .
C7 P2 Ru1A 112.1(11) . .
C15 P2 Ru1A 116.4(7) . .
C18 P2 Ru1A 114.5(7) . .
C7 P2 Ru1 103.00(7) . .
C15 P2 Ru1 120.83(8) . .
C18 P2 Ru1 117.95(7) . .
C4 N1 C5 122.52(19) . .
C4 N1 C8 118.2(2) . .
C5 N1 C8 119.3(2) . .
C6 C1 C3 117.77(18) . .
C6 C1 Ru1 122.62(15) . .
C3 C1 Ru1 119.35(14) . .
C6 C1 Ru1A 120.3(6) . .
C3 C1 Ru1A 121.8(6) . .
C3 C2 P1 115.90(16) . .
C3 C2 H2 122.1 . .
P1 C2 H2 122.1 . .
C2 C3 C4 121.6(2) . .
C2 C3 C1 120.98(18) . .
C4 C3 C1 117.41(18) . .
N1 C4 C3 121.4(2) . .
N1 C4 H4 119.3 . .
C3 C4 H4 119.3 . .
N1 C5 C6 119.10(19) . .
N1 C5 H5 120.4 . .
C6 C5 H5 120.5 . .
C1 C6 C5 121.3(2) . .
C1 C6 C7 119.52(18) . .
C5 C6 C7 118.94(19) . .
C6 C7 P2 109.36(15) . .
C6 C7 H7A 109.8 . .
P2 C7 H7A 109.8 . .
C6 C7 H7B 109.8 . .
P2 C7 H7B 109.8 . .
H7A C7 H7B 108.2 . .
N1 C8 H8A 109.5 . .
N1 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
N1 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C10 C9 C11 110.31(19) . .
C10 C9 P1 112.61(16) . .
C11 C9 P1 114.08(16) . .
C10 C9 H9 106.4 . .
C11 C9 H9 106.4 . .
P1 C9 H9 106.4 . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C13 C12 C14 110.25(18) . .
C13 C12 P1 112.04(15) . .
C14 C12 P1 112.77(15) . .
C13 C12 H12 107.1 . .
C14 C12 H12 107.1 . .
P1 C12 H12 107.1 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C17 C15 C16 111.2(2) . .
C17 C15 P2 112.87(17) . .
C16 C15 P2 111.71(17) . .
C17 C15 H15 106.9 . .
C16 C15 H15 106.9 . .
P2 C15 H15 106.9 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C20 C18 C19 110.3(2) . .
C20 C18 P2 114.63(16) . .
C19 C18 P2 114.04(16) . .
C20 C18 H18 105.6 . .
C19 C18 H18 105.6 . .
P2 C18 H18 105.6 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O1 C21 Ru1A 172.9(11) . .
O1 C21 Ru1 177.5(2) . .
O2 C22 Ru1A 165.6(15) . .
O2 C22 Ru1 176.98(19) . .
C24 O3 C23 110.0(7) . .
O3 C23 C24 114.8(9) . 2_776
O3 C23 H23A 108.6 . .
C24 C23 H23A 108.6 2_776 .
O3 C23 H23B 108.6 . .
C24 C23 H23B 108.6 2_776 .
H23A C23 H23B 107.5 . .
O3 C24 C23 109.2(8) . 2_776
O3 C24 H24A 109.8 . .
C23 C24 H24A 109.9 2_776 .
O3 C24 H24B 109.8 . .
C23 C24 H24B 109.8 2_776 .
H24A C24 H24B 108.3 . .
C24A O3A C23A 111.2(10) . .
C24A C23A O3A 108.4(11) 2_776 .
C24A C23A H23C 110.0 2_776 .
O3A C23A H23C 110.0 . .
C24A C23A H23D 110.0 2_776 .
O3A C23A H23D 110.0 . .
H23C C23A H23D 108.4 . .
C23A C24A O3A 117.9(13) 2_776 .
C23A C24A H24C 107.8 2_776 .
O3A C24A H24C 107.8 . .
C23A C24A H24D 107.8 2_776 .
O3A C24A H24D 107.8 . .
H24C C24A H24D 107.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C22 1.859(2) .
Ru1 C21 1.949(2) .
Ru1 C1 2.106(2) .
Ru1 P2 2.3769(5) .
Ru1 P1 2.3871(6) .
Ru1 Cl1 2.4751(6) .
Ru1A C21 1.63(4) .
Ru1A C22 1.76(2) .
Ru1A P2 2.35(2) .
Ru1A C1 2.45(4) .
Ru1A P1 2.58(3) .
Ru1A Cl1 2.63(3) .
P1 C2 1.757(2) .
P1 C9 1.860(2) .
P1 C12 1.870(2) .
P2 C7 1.832(2) .
P2 C15 1.846(2) .
P2 C18 1.846(2) .
O1 C21 1.139(3) .
O2 C22 1.123(3) .
N1 C4 1.343(3) .
N1 C5 1.344(3) .
N1 C8 1.478(3) .
C1 C6 1.399(3) .
C1 C3 1.440(3) .
C2 C3 1.399(3) .
C2 H2 0.9500 .
C3 C4 1.421(3) .
C4 H4 0.9500 .
C5 C6 1.406(3) .
C5 H5 0.9500 .
C6 C7 1.504(3) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C10 1.527(3) .
C9 C11 1.530(3) .
C9 H9 1.0000 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C13 1.527(3) .
C12 C14 1.532(3) .
C12 H12 1.0000 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C17 1.519(4) .
C15 C16 1.528(3) .
C15 H15 1.0000 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C20 1.521(3) .
C18 C19 1.529(3) .
C18 H18 1.0000 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
O3 C24 1.383(12) .
O3 C23 1.399(13) .
C23 C24 1.531(17) 2_776
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C23 1.531(17) 2_776
C24 H24A 0.9900 .
C24 H24B 0.9900 .
O3A C24A 1.423(18) .
O3A C23A 1.460(11) .
C23A C24A 1.42(2) 2_776
C23A H23C 0.9900 .
C23A H23D 0.9900 .
C24A C23A 1.42(2) 2_776
C24A H24C 0.9900 .
C24A H24D 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_4
C9 P1 C2 C3 -126.75(18) .
C12 P1 C2 C3 123.66(17) .
Ru1 P1 C2 C3 -3.95(19) .
Ru1A P1 C2 C3 -7.2(6) .
P1 C2 C3 C4 -178.53(17) .
P1 C2 C3 C1 1.4(3) .
C6 C1 C3 C2 -171.59(19) .
Ru1 C1 C3 C2 2.7(3) .
Ru1A C1 C3 C2 6.1(7) .
C6 C1 C3 C4 8.3(3) .
Ru1 C1 C3 C4 -177.38(15) .
Ru1A C1 C3 C4 -174.0(7) .
C5 N1 C4 C3 -0.3(3) .
C8 N1 C4 C3 178.2(2) .
C2 C3 C4 N1 174.9(2) .
C1 C3 C4 N1 -5.1(3) .
C4 N1 C5 C6 2.3(3) .
C8 N1 C5 C6 -176.2(2) .
C3 C1 C6 C5 -6.7(3) .
Ru1 C1 C6 C5 179.19(16) .
Ru1A C1 C6 C5 175.6(7) .
C3 C1 C6 C7 168.16(19) .
Ru1 C1 C6 C7 -5.9(3) .
Ru1A C1 C6 C7 -9.6(7) .
N1 C5 C6 C1 1.4(3) .
N1 C5 C6 C7 -173.5(2) .
C1 C6 C7 P2 20.9(3) .
C5 C6 C7 P2 -164.06(17) .
C15 P2 C7 C6 103.06(17) .
C18 P2 C7 C6 -146.54(16) .
Ru1A P2 C7 C6 -23.2(6) .
Ru1 P2 C7 C6 -23.61(17) .
C2 P1 C9 C10 -46.30(18) .
C12 P1 C9 C10 68.92(18) .
Ru1 P1 C9 C10 -159.16(14) .
Ru1A P1 C9 C10 -164.6(7) .
C2 P1 C9 C11 -173.02(16) .
C12 P1 C9 C11 -57.81(18) .
Ru1 P1 C9 C11 74.12(17) .
Ru1A P1 C9 C11 68.7(7) .
C2 P1 C12 C13 -32.46(19) .
C9 P1 C12 C13 -143.83(16) .
Ru1 P1 C12 C13 85.41(16) .
Ru1A P1 C12 C13 93.8(10) .
C2 P1 C12 C14 -157.55(15) .
C9 P1 C12 C14 91.08(16) .
Ru1 P1 C12 C14 -39.69(17) .
Ru1A P1 C12 C14 -31.2(10) .
C7 P2 C15 C17 -177.33(17) .
C18 P2 C15 C17 75.08(19) .
Ru1A P2 C15 C17 -53.8(11) .
Ru1 P2 C15 C17 -62.86(19) .
C7 P2 C15 C16 -51.12(19) .
C18 P2 C15 C16 -158.71(17) .
Ru1A P2 C15 C16 72.4(11) .
Ru1 P2 C15 C16 63.35(19) .
C7 P2 C18 C20 172.03(17) .
C15 P2 C18 C20 -79.57(18) .
Ru1A P2 C18 C20 50.3(12) .
Ru1 P2 C18 C20 59.81(18) .
C7 P2 C18 C19 -59.42(19) .
C15 P2 C18 C19 49.0(2) .
Ru1A P2 C18 C19 178.9(11) .
Ru1 P2 C18 C19 -171.65(15) .
C21 Ru1A C22 O2 -23(4) .
P2 Ru1A C22 O2 95(3) .
C1 Ru1A C22 O2 168(2) .
P1 Ru1A C22 O2 -121(3) .
Cl1 Ru1A C22 O2 -179.5(9) .
C24 O3 C23 C24 -56.4(13) 2_776
C23 O3 C24 C23 53.2(13) 2_776
C24A O3A C23A C24A 48.8(17) 2_776
C23A O3A C24A C23A -54.0(18) 2_776
