#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/52/2205278.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_2205278
loop_
_publ_author_name
'Look, Jennifer L.'
'Horwood, Owen P. M.'
'Levendis, Demetrius C.'
'Coville, Neil J.'
_publ_section_title
;trans-trans-trans-Bis(benzyl
 isocyanide-κC)dichlorobis(triphenylphosphine-κP)ruthenium(II)
 dichloromethane solvate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m606
_journal_page_last               m608
_journal_paper_doi               10.1107/S1600536805005052
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ru Cl2 (C8 H7 N)2 (C18 H15 P)2], C H2 Cl2'
_chemical_formula_moiety         'C52 H44 Cl2 N2 P2 Ru, C H2 Cl2'
_chemical_formula_sum            'C53 H46 Cl4 N2 P2 Ru'
_chemical_formula_weight         1015.73
_chemical_name_common            ttt-(PPh3)2Cl2(CNbz)2Ru(II)
_chemical_name_systematic
;
trans-trans-trans-(Dibenzylisocyanide-\kC)dichlorobis(triphenylphosphine-
\kP)ruthenium(II) dichloromethane hemisolvate
;
_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                98.917(4)
_cell_angle_beta                 90.842(4)
_cell_angle_gamma                110.201(4)
_cell_formula_units_Z            2
_cell_length_a                   13.119(2)
_cell_length_b                   13.314(2)
_cell_length_c                   14.918(3)
_cell_measurement_reflns_used    983
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.62
_cell_measurement_theta_min      2.44
_cell_volume                     2409.3(7)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0818
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16926
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.39
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  0.9143
_exptl_absorpt_correction_T_min  0.7806
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    none
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.904
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         11613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0502
_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)+(0.0596P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1318
_reflns_number_gt                7270
_reflns_number_total             11613
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hg6141.cif
_cod_data_source_block           I
_cod_original_cell_volume        2409.2(7)
_cod_database_code               2205278
_cod_database_fobs_code          2205278
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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
_atom_site_type_symbol
Ru1 0.0000 0.5000 0.0000 0.02414(11) Uani d S 1 Ru
Ru2 0.5000 0.5000 0.5000 0.02765(11) Uani d S 1 Ru
P1 0.02506(8) 0.68770(7) 0.04169(6) 0.0284(2) Uani d . 1 P
Cl1 0.16828(8) 0.53343(8) 0.08837(7) 0.0448(3) Uani d . 1 Cl
Cl2 0.33339(8) 0.47812(9) 0.57612(7) 0.0474(3) Uani d . 1 Cl
P2 0.46795(8) 0.30983(8) 0.48766(7) 0.0332(2) Uani d . 1 P
N1 0.1236(3) 0.5447(2) -0.1768(2) 0.0352(7) Uani d . 1 N
C121 -0.0349(3) 0.7506(3) -0.0358(2) 0.0311(8) Uani d . 1 C
N2 0.3831(3) 0.4625(3) 0.3061(2) 0.0418(8) Uani d . 1 N
C111 0.1641(3) 0.7883(3) 0.0591(2) 0.0331(8) Uani d . 1 C
C231 0.5248(3) 0.2434(3) 0.3939(3) 0.0405(9) Uani d . 1 C
C131 -0.0346(3) 0.7133(3) 0.1496(2) 0.0333(8) Uani d . 1 C
C22 0.4185(3) 0.4240(4) 0.1457(3) 0.0444(10) Uani d . 1 C
C126 -0.0421(3) 0.7139(3) -0.1293(3) 0.0410(10) Uani d . 1 C
H126 -0.0206 0.6556 -0.1513 0.049 Uiso calc R 1 H
C221 0.5263(4) 0.2795(3) 0.5881(3) 0.0406(10) Uani d . 1 C
C21 0.3452(4) 0.4542(4) 0.2139(3) 0.0585(13) Uani d . 1 C
H21A 0.3404 0.5232 0.2054 0.070 Uiso calc R 1 H
H21B 0.2726 0.3999 0.2023 0.070 Uiso calc R 1 H
C236 0.5226(3) 0.2716(4) 0.3086(3) 0.0481(11) Uani d . 1 C
H236 0.5009 0.3297 0.3017 0.058 Uiso calc R 1 H
C212 0.2424(3) 0.2354(3) 0.4389(3) 0.0411(9) Uani d . 1 C
H212 0.2539 0.3067 0.4320 0.049 Uiso calc R 1 H
C132 -0.1442(4) 0.6972(3) 0.1502(3) 0.0478(11) Uani d . 1 C
H132 -0.1865 0.6801 0.0956 0.057 Uiso calc R 1 H
C125 -0.0811(4) 0.7639(4) -0.1899(3) 0.0505(11) Uani d . 1 C
H125 -0.0845 0.7395 -0.2521 0.061 Uiso calc R 1 H
C114 0.3728(4) 0.9447(4) 0.0738(3) 0.0615(13) Uani d . 1 C
H114 0.4422 0.9969 0.0780 0.074 Uiso calc R 1 H
C112 0.2472(3) 0.7681(3) 0.0116(3) 0.0462(10) Uani d . 1 C
H112 0.2333 0.7013 -0.0256 0.055 Uiso calc R 1 H
C124 -0.1148(4) 0.8492(4) -0.1586(3) 0.0572(13) Uani d . 1 C
H124 -0.1424 0.8814 -0.1993 0.069 Uiso calc R 1 H
C211 0.3276(3) 0.2098(3) 0.4703(3) 0.0423(10) Uani d . 1 C
C12 0.0950(3) 0.5867(3) -0.3270(3) 0.0412(10) Uani d . 1 C
C113 0.3507(4) 0.8462(4) 0.0191(3) 0.0538(12) Uani d . 1 C
H113 0.4054 0.8315 -0.0132 0.065 Uiso calc R 1 H
C17 -0.0166(4) 0.5373(4) -0.3314(3) 0.0512(11) Uani d . 1 C
H17 -0.0482 0.4917 -0.2903 0.061 Uiso calc R 1 H
C2 0.4231(3) 0.4747(3) 0.3785(3) 0.0340(8) Uani d . 1 C
C11 0.1700(3) 0.5643(4) -0.2615(3) 0.0471(11) Uani d . 1 C
H11A 0.1868 0.5016 -0.2892 0.057 Uiso calc R 1 H
H11B 0.2377 0.6260 -0.2499 0.057 Uiso calc R 1 H
C122 -0.0673(4) 0.8385(3) -0.0057(3) 0.0436(10) Uani d . 1 C
H122 -0.0618 0.8653 0.0562 0.052 Uiso calc R 1 H
C115 0.2923(4) 0.9669(4) 0.1228(4) 0.0617(13) Uani d . 1 C
H115 0.3076 1.0332 0.1613 0.074 Uiso calc R 1 H
C136 0.0263(4) 0.7367(4) 0.2322(3) 0.0502(11) Uani d . 1 C
H136 0.0999 0.7461 0.2329 0.060 Uiso calc R 1 H
C134 -0.1312(5) 0.7316(4) 0.3131(4) 0.0688(15) Uani d . 1 C
H134 -0.1634 0.7389 0.3677 0.083 Uiso calc R 1 H
C213 0.1395(4) 0.1573(4) 0.4172(3) 0.0552(12) Uani d . 1 C
H213 0.0826 0.1768 0.3971 0.066 Uiso calc R 1 H
C1 0.0800(3) 0.5291(3) -0.1116(2) 0.0292(8) Uani d . 1 C
C23 0.5301(4) 0.4674(4) 0.1609(3) 0.0582(12) Uani d . 1 C
H23 0.5618 0.5117 0.2159 0.070 Uiso calc R 1 H
C123 -0.1075(4) 0.8867(4) -0.0665(3) 0.0540(12) Uani d . 1 C
H123 -0.1297 0.9447 -0.0451 0.065 Uiso calc R 1 H
C27 0.3727(4) 0.3562(4) 0.0654(3) 0.0629(13) Uani d . 1 C
H27 0.2974 0.3248 0.0553 0.075 Uiso calc R 1 H
C214 0.1211(4) 0.0512(5) 0.4252(4) 0.0792(17) Uani d . 1 C
H214 0.0526 -0.0017 0.4095 0.095 Uiso calc R 1 H
C225 0.6870(5) 0.2880(5) 0.6733(4) 0.0762(16) Uani d . 1 C
H225 0.7620 0.3044 0.6781 0.091 Uiso calc R 1 H
C235 0.5519(4) 0.2160(4) 0.2332(3) 0.0639(14) Uani d . 1 C
H235 0.5495 0.2365 0.1766 0.077 Uiso calc R 1 H
C16 -0.0828(4) 0.5551(4) -0.3969(3) 0.0626(13) Uani d . 1 C
H16 -0.1580 0.5208 -0.3995 0.075 Uiso calc R 1 H
C226 0.6383(4) 0.3044(4) 0.5977(3) 0.0555(12) Uani d . 1 C
H226 0.6810 0.3327 0.5520 0.067 Uiso calc R 1 H
C135 -0.0219(5) 0.7459(4) 0.3129(3) 0.0712(16) Uani d . 1 C
H135 0.0196 0.7620 0.3678 0.085 Uiso calc R 1 H
C116 0.1884(4) 0.8890(3) 0.1141(3) 0.0484(11) Uani d . 1 C
H116 0.1337 0.9047 0.1457 0.058 Uiso calc R 1 H
C232 0.5573(4) 0.1557(4) 0.4017(4) 0.0651(14) Uani d . 1 C
H232 0.5591 0.1342 0.4580 0.078 Uiso calc R 1 H
C15 -0.0376(5) 0.6221(5) -0.4568(3) 0.0710(16) Uani d . 1 C
H15 -0.0818 0.6345 -0.5000 0.085 Uiso calc R 1 H
C133 -0.1913(4) 0.7067(4) 0.2322(3) 0.0642(14) Uani d . 1 C
H133 -0.2653 0.6958 0.2319 0.077 Uiso calc R 1 H
C234 0.5843(5) 0.1310(5) 0.2422(4) 0.0765(17) Uani d . 1 C
H234 0.6046 0.0937 0.1918 0.092 Uiso calc R 1 H
C24 0.5953(4) 0.4450(4) 0.0940(4) 0.0673(14) Uani d . 1 C
H24 0.6707 0.4748 0.1043 0.081 Uiso calc R 1 H
C233 0.5870(5) 0.1003(4) 0.3259(4) 0.0817(18) Uani d . 1 C
H233 0.6089 0.0420 0.3317 0.098 Uiso calc R 1 H
C216 0.3073(4) 0.1023(4) 0.4789(4) 0.0810(18) Uani d . 1 C
H216 0.3634 0.0824 0.5000 0.097 Uiso calc R 1 H
C223 0.5157(6) 0.2253(5) 0.7355(4) 0.0859(19) Uani d . 1 C
H223 0.4742 0.1992 0.7825 0.103 Uiso calc R 1 H
C13 0.1401(4) 0.6549(4) -0.3882(3) 0.0594(13) Uani d . 1 C
H13 0.2153 0.6895 -0.3856 0.071 Uiso calc R 1 H
C25 0.5492(5) 0.3793(5) 0.0128(4) 0.0712(16) Uani d . 1 C
H25 0.5929 0.3655 -0.0325 0.085 Uiso calc R 1 H
C224 0.6261(6) 0.2475(5) 0.7416(4) 0.0833(19) Uani d . 1 C
H224 0.6593 0.2351 0.7922 0.100 Uiso calc R 1 H
C14 0.0746(5) 0.6722(5) -0.4532(3) 0.0752(17) Uani d . 1 C
H14 0.1059 0.7176 -0.4945 0.090 Uiso calc R 1 H
C222 0.4654(4) 0.2418(4) 0.6584(3) 0.0611(13) Uani d . 1 C
H222 0.3908 0.2274 0.6547 0.073 Uiso calc R 1 H
C215 0.2049(5) 0.0248(5) 0.4565(5) 0.108(3) Uani d . 1 C
H215 0.1929 -0.0467 0.4630 0.130 Uiso calc R 1 H
C26 0.4390(5) 0.3346(5) -0.0004(4) 0.0797(17) Uani d . 1 C
H26 0.4075 0.2887 -0.0548 0.096 Uiso calc R 1 H
Cl31 0.7316(3) 0.9530(3) 0.1267(2) 0.1826(12) Uani d . 1 Cl
Cl32 0.8382(3) 1.0069(3) 0.3028(3) 0.251(2) Uani d . 1 Cl
C3 0.8262(7) 1.0549(8) 0.2023(14) 0.353(13) Uani d . 1 C
H3A 0.8034 1.1173 0.2149 0.424 Uiso calc R 1 H
H3B 0.8962 1.0773 0.1761 0.424 Uiso calc R 1 H
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Ru1 C1 2_565 . 180.0(2) n
C1 Ru1 P1 2_565 . 89.21(10) n
C1 Ru1 P1 . . 90.79(10) n
C1 Ru1 P1 2_565 2_565 90.79(10) n
C1 Ru1 P1 . 2_565 89.21(10) n
P1 Ru1 P1 . 2_565 180.0 n
C1 Ru1 Cl1 2_565 2_565 91.10(11) n
C1 Ru1 Cl1 . 2_565 88.90(11) n
P1 Ru1 Cl1 . 2_565 91.21(3) n
P1 Ru1 Cl1 2_565 2_565 88.79(3) n
C1 Ru1 Cl1 2_565 . 88.90(11) n
C1 Ru1 Cl1 . . 91.10(11) n
P1 Ru1 Cl1 . . 88.79(3) n
P1 Ru1 Cl1 2_565 . 91.21(3) n
Cl1 Ru1 Cl1 2_565 . 180.00(6) n
C2 Ru2 C2 2_666 . 180.0000(10) n
C2 Ru2 P2 2_666 2_666 90.68(11) n
C2 Ru2 P2 . 2_666 89.32(11) n
C2 Ru2 P2 2_666 . 89.32(11) n
C2 Ru2 P2 . . 90.68(11) n
P2 Ru2 P2 2_666 . 180.0 n
C2 Ru2 Cl2 2_666 2_666 92.08(11) n
C2 Ru2 Cl2 . 2_666 87.92(11) n
P2 Ru2 Cl2 2_666 2_666 90.66(3) n
P2 Ru2 Cl2 . 2_666 89.34(3) n
C2 Ru2 Cl2 2_666 . 87.92(11) n
C2 Ru2 Cl2 . . 92.08(11) n
P2 Ru2 Cl2 2_666 . 89.34(3) n
P2 Ru2 Cl2 . . 90.66(3) n
Cl2 Ru2 Cl2 2_666 . 180.0 n
C131 P1 C111 . . 103.59(18) n
C131 P1 C121 . . 103.42(17) n
C111 P1 C121 . . 99.15(16) n
C131 P1 Ru1 . . 111.08(12) n
C111 P1 Ru1 . . 119.15(12) n
C121 P1 Ru1 . . 118.28(12) n
C221 P2 C231 . . 102.19(19) n
C221 P2 C211 . . 104.18(19) n
C231 P2 C211 . . 96.92(19) n
C221 P2 Ru2 . . 111.68(13) n
C231 P2 Ru2 . . 118.77(13) n
C211 P2 Ru2 . . 120.45(13) n
C1 N1 C11 . . 175.3(4) n
C122 C121 C126 . . 118.0(3) n
C122 C121 P1 . . 122.8(3) n
C126 C121 P1 . . 119.1(3) n
C2 N2 C21 . . 173.6(4) n
C116 C111 C112 . . 117.7(4) n
C116 C111 P1 . . 122.0(3) n
C112 C111 P1 . . 120.2(3) n
C236 C231 C232 . . 117.6(4) n
C236 C231 P2 . . 119.2(3) n
C232 C231 P2 . . 122.7(3) n
C132 C131 C136 . . 118.8(4) n
C132 C131 P1 . . 120.0(3) n
C136 C131 P1 . . 120.8(3) n
C27 C22 C23 . . 119.5(4) n
C27 C22 C21 . . 119.2(4) n
C23 C22 C21 . . 121.3(4) n
C125 C126 C121 . . 120.5(4) n
C125 C126 H126 . . 119.8 n
C121 C126 H126 . . 119.8 n
C222 C221 C226 . . 118.2(4) n
C222 C221 P2 . . 122.9(4) n
C226 C221 P2 . . 118.7(3) n
N2 C21 C22 . . 112.9(3) n
N2 C21 H21A . . 109.0 n
C22 C21 H21A . . 109.0 n
N2 C21 H21B . . 109.0 n
C22 C21 H21B . . 109.0 n
H21A C21 H21B . . 107.8 n
C235 C236 C231 . . 121.9(4) n
C235 C236 H236 . . 119.1 n
C231 C236 H236 . . 119.1 n
C211 C212 C213 . . 121.4(4) n
C211 C212 H212 . . 119.3 n
C213 C212 H212 . . 119.3 n
C131 C132 C133 . . 120.1(4) n
C131 C132 H132 . . 120.0 n
C133 C132 H132 . . 120.0 n
C124 C125 C126 . . 120.6(4) n
C124 C125 H125 . . 119.7 n
C126 C125 H125 . . 119.7 n
C113 C114 C115 . . 120.2(4) n
C113 C114 H114 . . 119.9 n
C115 C114 H114 . . 119.9 n
C113 C112 C111 . . 120.9(4) n
C113 C112 H112 . . 119.6 n
C111 C112 H112 . . 119.6 n
C125 C124 C123 . . 119.6(4) n
C125 C124 H124 . . 120.2 n
C123 C124 H124 . . 120.2 n
C212 C211 C216 . . 117.5(4) n
C212 C211 P2 . . 121.6(3) n
C216 C211 P2 . . 120.5(3) n
C17 C12 C13 . . 118.7(4) n
C17 C12 C11 . . 122.5(4) n
C13 C12 C11 . . 118.7(4) n
C114 C113 C112 . . 120.4(4) n
C114 C113 H113 . . 119.8 n
C112 C113 H113 . . 119.8 n
C12 C17 C16 . . 120.7(4) n
C12 C17 H17 . . 119.7 n
C16 C17 H17 . . 119.7 n
N2 C2 Ru2 . . 176.7(3) n
N1 C11 C12 . . 112.6(3) n
N1 C11 H11A . . 109.1 n
C12 C11 H11A . . 109.1 n
N1 C11 H11B . . 109.1 n
C12 C11 H11B . . 109.1 n
H11A C11 H11B . . 107.8 n
C123 C122 C121 . . 121.1(4) n
C123 C122 H122 . . 119.5 n
C121 C122 H122 . . 119.5 n
C114 C115 C116 . . 119.1(4) n
C114 C115 H115 . . 120.4 n
C116 C115 H115 . . 120.4 n
C135 C136 C131 . . 120.3(5) n
C135 C136 H136 . . 119.8 n
C131 C136 H136 . . 119.8 n
C133 C134 C135 . . 119.0(5) n
C133 C134 H134 . . 120.5 n
C135 C134 H134 . . 120.5 n
C214 C213 C212 . . 120.3(5) n
C214 C213 H213 . . 119.8 n
C212 C213 H213 . . 119.8 n
N1 C1 Ru1 . . 178.4(3) n
C22 C23 C24 . . 120.0(5) n
C22 C23 H23 . . 120.0 n
C24 C23 H23 . . 120.0 n
C124 C123 C122 . . 120.3(4) n
C124 C123 H123 . . 119.8 n
C122 C123 H123 . . 119.8 n
C22 C27 C26 . . 119.7(5) n
C22 C27 H27 . . 120.1 n
C26 C27 H27 . . 120.1 n
C215 C214 C213 . . 118.9(5) n
C215 C214 H214 . . 120.5 n
C213 C214 H214 . . 120.5 n
C224 C225 C226 . . 120.4(5) n
C224 C225 H225 . . 119.8 n
C226 C225 H225 . . 119.8 n
C234 C235 C236 . . 119.7(5) n
C234 C235 H235 . . 120.1 n
C236 C235 H235 . . 120.1 n
C15 C16 C17 . . 120.2(5) n
C15 C16 H16 . . 119.9 n
C17 C16 H16 . . 119.9 n
C225 C226 C221 . . 121.2(5) n
C225 C226 H226 . . 119.4 n
C221 C226 H226 . . 119.4 n
C136 C135 C134 . . 120.7(5) n
C136 C135 H135 . . 119.7 n
C134 C135 H135 . . 119.7 n
C115 C116 C111 . . 121.6(4) n
C115 C116 H116 . . 119.2 n
C111 C116 H116 . . 119.2 n
C233 C232 C231 . . 120.3(5) n
C233 C232 H232 . . 119.8 n
C231 C232 H232 . . 119.8 n
C16 C15 C14 . . 119.7(5) n
C16 C15 H15 . . 120.1 n
C14 C15 H15 . . 120.1 n
C134 C133 C132 . . 121.2(5) n
C134 C133 H133 . . 119.4 n
C132 C133 H133 . . 119.4 n
C235 C234 C233 . . 120.0(5) n
C235 C234 H234 . . 120.0 n
C233 C234 H234 . . 120.0 n
C25 C24 C23 . . 120.4(5) n
C25 C24 H24 . . 119.8 n
C23 C24 H24 . . 119.8 n
C234 C233 C232 . . 120.4(5) n
C234 C233 H233 . . 119.8 n
C232 C233 H233 . . 119.8 n
C215 C216 C211 . . 120.8(5) n
C215 C216 H216 . . 119.6 n
C211 C216 H216 . . 119.6 n
C224 C223 C222 . . 120.1(5) n
C224 C223 H223 . . 120.0 n
C222 C223 H223 . . 120.0 n
C12 C13 C14 . . 120.6(5) n
C12 C13 H13 . . 119.7 n
C14 C13 H13 . . 119.7 n
C26 C25 C24 . . 119.2(5) n
C26 C25 H25 . . 120.4 n
C24 C25 H25 . . 120.4 n
C225 C224 C223 . . 119.8(5) n
C225 C224 H224 . . 120.1 n
C223 C224 H224 . . 120.1 n
C13 C14 C15 . . 120.1(5) n
C13 C14 H14 . . 119.9 n
C15 C14 H14 . . 119.9 n
C221 C222 C223 . . 120.2(5) n
C221 C222 H222 . . 119.9 n
C223 C222 H222 . . 119.9 n
C214 C215 C216 . . 121.0(5) n
C214 C215 H215 . . 119.5 n
C216 C215 H215 . . 119.5 n
C25 C26 C27 . . 121.2(5) n
C25 C26 H26 . . 119.4 n
C27 C26 H26 . . 119.4 n
Cl31 C3 Cl32 . . 109.1(5) n
Cl31 C3 H3A . . 109.9 n
Cl32 C3 H3A . . 109.9 n
Cl31 C3 H3B . . 109.9 n
Cl32 C3 H3B . . 109.9 n
H3A C3 H3B . . 108.3 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 C1 2_565 1.997(3) n
Ru1 C1 . 1.997(3) n
Ru1 P1 . 2.3842(10) n
Ru1 P1 2_565 2.3842(10) n
Ru1 Cl1 2_565 2.4215(10) n
Ru1 Cl1 . 2.4215(10) n
Ru2 C2 2_666 1.985(4) n
Ru2 C2 . 1.985(4) n
Ru2 P2 2_666 2.3956(11) n
Ru2 P2 . 2.3956(11) n
Ru2 Cl2 2_666 2.4264(10) n
Ru2 Cl2 . 2.4264(10) n
P1 C131 . 1.836(4) n
P1 C111 . 1.838(4) n
P1 C121 . 1.839(4) n
P2 C221 . 1.833(4) n
P2 C231 . 1.843(4) n
P2 C211 . 1.848(4) n
N1 C1 . 1.146(4) n
N1 C11 . 1.432(4) n
C121 C122 . 1.392(5) n
C121 C126 . 1.396(5) n
N2 C2 . 1.156(5) n
N2 C21 . 1.431(5) n
C111 C116 . 1.389(5) n
C111 C112 . 1.389(5) n
C231 C236 . 1.384(6) n
C231 C232 . 1.395(6) n
C131 C132 . 1.379(6) n
C131 C136 . 1.390(6) n
C22 C27 . 1.370(6) n
C22 C23 . 1.377(6) n
C22 C21 . 1.513(6) n
C126 C125 . 1.389(5) n
C126 H126 . 0.9300 n
C221 C222 . 1.379(6) n
C221 C226 . 1.390(6) n
C21 H21A . 0.9700 n
C21 H21B . 0.9700 n
C236 C235 . 1.382(6) n
C236 H236 . 0.9300 n
C212 C211 . 1.373(5) n
C212 C213 . 1.386(6) n
C212 H212 . 0.9300 n
C132 C133 . 1.386(6) n
C132 H132 . 0.9300 n
C125 C124 . 1.376(6) n
C125 H125 . 0.9300 n
C114 C113 . 1.367(6) n
C114 C115 . 1.381(6) n
C114 H114 . 0.9300 n
C112 C113 . 1.386(6) n
C112 H112 . 0.9300 n
C124 C123 . 1.376(6) n
C124 H124 . 0.9300 n
C211 C216 . 1.390(6) n
C12 C17 . 1.378(6) n
C12 C13 . 1.382(6) n
C12 C11 . 1.509(6) n
C113 H113 . 0.9300 n
C17 C16 . 1.398(6) n
C17 H17 . 0.9300 n
C11 H11A . 0.9700 n
C11 H11B . 0.9700 n
C122 C123 . 1.383(5) n
C122 H122 . 0.9300 n
C115 C116 . 1.388(6) n
C115 H115 . 0.9300 n
C136 C135 . 1.376(6) n
C136 H136 . 0.9300 n
C134 C133 . 1.363(7) n
C134 C135 . 1.380(8) n
C134 H134 . 0.9300 n
C213 C214 . 1.373(7) n
C213 H213 . 0.9300 n
C23 C24 . 1.387(7) n
C23 H23 . 0.9300 n
C123 H123 . 0.9300 n
C27 C26 . 1.384(7) n
C27 H27 . 0.9300 n
C214 C215 . 1.361(7) n
C214 H214 . 0.9300 n
C225 C224 . 1.365(8) n
C225 C226 . 1.371(6) n
C225 H225 . 0.9300 n
C235 C234 . 1.363(7) n
C235 H235 . 0.9300 n
C16 C15 . 1.358(7) n
C16 H16 . 0.9300 n
C226 H226 . 0.9300 n
C135 H135 . 0.9300 n
C116 H116 . 0.9300 n
C232 C233 . 1.389(7) n
C232 H232 . 0.9300 n
C15 C14 . 1.387(8) n
C15 H15 . 0.9300 n
C133 H133 . 0.9300 n
C234 C233 . 1.376(8) n
C234 H234 . 0.9300 n
C24 C25 . 1.372(7) n
C24 H24 . 0.9300 n
C233 H233 . 0.9300 n
C216 C215 . 1.380(7) n
C216 H216 . 0.9300 n
C223 C224 . 1.374(8) n
C223 C222 . 1.400(7) n
C223 H223 . 0.9300 n
C13 C14 . 1.384(7) n
C13 H13 . 0.9300 n
C25 C26 . 1.358(8) n
C25 H25 . 0.9300 n
C224 H224 . 0.9300 n
C14 H14 . 0.9300 n
C222 H222 . 0.9300 n
C215 H215 . 0.9300 n
C26 H26 . 0.9300 n
Cl31 C3 . 1.724(16) n
Cl32 C3 . 1.744(18) n
C3 H3A . 0.9700 n
C3 H3B . 0.9700 n
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_site_symmetry_1
_geom_torsion
_geom_torsion_publ_flag
C1 Ru1 P1 C131 2_565 1.07(17) n
C1 Ru1 P1 C131 . -178.93(17) n
Cl1 Ru1 P1 C131 2_565 92.16(14) n
Cl1 Ru1 P1 C131 . -87.84(14) n
C1 Ru1 P1 C111 2_565 121.29(17) n
C1 Ru1 P1 C111 . -58.71(17) n
Cl1 Ru1 P1 C111 2_565 -147.62(14) n
Cl1 Ru1 P1 C111 . 32.38(14) n
C1 Ru1 P1 C121 2_565 -118.25(17) n
C1 Ru1 P1 C121 . 61.75(17) n
Cl1 Ru1 P1 C121 2_565 -27.17(14) n
Cl1 Ru1 P1 C121 . 152.83(14) n
C2 Ru2 P2 C221 2_666 -0.56(18) n
C2 Ru2 P2 C221 . 179.44(18) n
Cl2 Ru2 P2 C221 2_666 91.53(15) n
Cl2 Ru2 P2 C221 . -88.47(15) n
C2 Ru2 P2 C231 2_666 -119.08(19) n
C2 Ru2 P2 C231 . 60.92(19) n
Cl2 Ru2 P2 C231 2_666 -27.00(16) n
Cl2 Ru2 P2 C231 . 153.00(16) n
C2 Ru2 P2 C211 2_666 122.09(19) n
C2 Ru2 P2 C211 . -57.91(19) n
Cl2 Ru2 P2 C211 2_666 -145.83(16) n
Cl2 Ru2 P2 C211 . 34.17(16) n
C131 P1 C121 C122 . 28.4(4) n
C111 P1 C121 C122 . -78.1(4) n
Ru1 P1 C121 C122 . 151.6(3) n
C131 P1 C121 C126 . -156.0(3) n
C111 P1 C121 C126 . 97.6(3) n
Ru1 P1 C121 C126 . -32.7(3) n
C131 P1 C111 C116 . -31.5(4) n
C121 P1 C111 C116 . 74.8(4) n
Ru1 P1 C111 C116 . -155.4(3) n
C131 P1 C111 C112 . 153.2(3) n
C121 P1 C111 C112 . -100.5(3) n
Ru1 P1 C111 C112 . 29.3(4) n
C221 P2 C231 C236 . -163.2(3) n
C211 P2 C231 C236 . 90.6(4) n
Ru2 P2 C231 C236 . -39.9(4) n
C221 P2 C231 C232 . 25.3(4) n
C211 P2 C231 C232 . -80.8(4) n
Ru2 P2 C231 C232 . 148.7(4) n
C111 P1 C131 C132 . 147.3(3) n
C121 P1 C131 C132 . 44.3(3) n
Ru1 P1 C131 C132 . -83.6(3) n
C111 P1 C131 C136 . -40.1(3) n
C121 P1 C131 C136 . -143.2(3) n
Ru1 P1 C131 C136 . 88.9(3) n
C122 C121 C126 C125 . -0.4(6) n
P1 C121 C126 C125 . -176.2(3) n
C231 P2 C221 C222 . -133.5(4) n
C211 P2 C221 C222 . -33.0(4) n
Ru2 P2 C221 C222 . 98.5(4) n
C231 P2 C221 C226 . 52.3(4) n
C211 P2 C221 C226 . 152.7(4) n
Ru2 P2 C221 C226 . -75.8(4) n
C27 C22 C21 N2 . 143.1(4) n
C23 C22 C21 N2 . -40.1(6) n
C232 C231 C236 C235 . -0.3(7) n
P2 C231 C236 C235 . -172.2(4) n
C136 C131 C132 C133 . 1.3(6) n
P1 C131 C132 C133 . 174.0(3) n
C121 C126 C125 C124 . -1.0(7) n
C116 C111 C112 C113 . -0.1(6) n
P1 C111 C112 C113 . 175.4(3) n
C126 C125 C124 C123 . 1.4(7) n
C213 C212 C211 C216 . 0.5(7) n
C213 C212 C211 P2 . 173.4(3) n
C221 P2 C211 C212 . 144.8(3) n
C231 P2 C211 C212 . -110.7(4) n
Ru2 P2 C211 C212 . 18.6(4) n
C221 P2 C211 C216 . -42.5(5) n
C231 P2 C211 C216 . 62.0(4) n
Ru2 P2 C211 C216 . -168.7(4) n
C115 C114 C113 C112 . 0.6(8) n
C111 C112 C113 C114 . 0.2(7) n
C13 C12 C17 C16 . 0.6(7) n
C11 C12 C17 C16 . -176.0(4) n
C17 C12 C11 N1 . -34.3(6) n
C13 C12 C11 N1 . 149.1(4) n
C126 C121 C122 C123 . 1.3(6) n
P1 C121 C122 C123 . 177.0(3) n
C113 C114 C115 C116 . -1.6(8) n
C132 C131 C136 C135 . -1.4(6) n
P1 C131 C136 C135 . -174.1(3) n
C211 C212 C213 C214 . -1.2(7) n
C27 C22 C23 C24 . 1.9(7) n
C21 C22 C23 C24 . -174.8(4) n
C125 C124 C123 C122 . -0.5(8) n
C121 C122 C123 C124 . -0.9(7) n
C23 C22 C27 C26 . -1.8(7) n
C21 C22 C27 C26 . 175.0(5) n
C212 C213 C214 C215 . 1.4(9) n
C231 C236 C235 C234 . -0.2(8) n
C12 C17 C16 C15 . -0.5(7) n
C224 C225 C226 C221 . -0.6(8) n
C222 C221 C226 C225 . 2.6(7) n
P2 C221 C226 C225 . 177.1(4) n
C131 C136 C135 C134 . 0.3(7) n
C133 C134 C135 C136 . 0.9(8) n
C114 C115 C116 C111 . 1.8(7) n
C112 C111 C116 C115 . -0.9(6) n
P1 C111 C116 C115 . -176.3(4) n
C236 C231 C232 C233 . 0.5(7) n
P2 C231 C232 C233 . 172.1(4) n
C17 C16 C15 C14 . 0.6(8) n
C135 C134 C133 C132 . -1.0(8) n
C131 C132 C133 C134 . -0.1(7) n
C236 C235 C234 C233 . 0.5(9) n
C22 C23 C24 C25 . -0.3(7) n
C235 C234 C233 C232 . -0.3(9) n
C231 C232 C233 C234 . -0.3(9) n
C212 C211 C216 C215 . 0.0(9) n
P2 C211 C216 C215 . -173.0(5) n
C17 C12 C13 C14 . -0.8(7) n
C11 C12 C13 C14 . 176.0(4) n
C23 C24 C25 C26 . -1.4(8) n
C226 C225 C224 C223 . -1.4(9) n
C222 C223 C224 C225 . 1.4(10) n
C12 C13 C14 C15 . 0.9(8) n
C16 C15 C14 C13 . -0.8(8) n
C226 C221 C222 C223 . -2.5(7) n
P2 C221 C222 C223 . -176.8(4) n
C224 C223 C222 C221 . 0.6(9) n
C213 C214 C215 C216 . -0.9(11) n
C211 C216 C215 C214 . 0.2(11) n
C24 C25 C26 C27 . 1.5(9) n
C22 C27 C26 C25 . 0.1(9) n
